============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 6 1.000 37.105 -4.792 67.283 -99.200 -91.000 HIS 26 0.900 41.058 23.226 71.808 -99.200 -91.000 PHE 35 1.000 47.451 5.098 56.890 -99.200 -91.000 HIS 37 0.900 56.588 3.731 58.096 -99.200 -91.000 HIS 49 0.900 40.746 27.755 59.651 -99.200 -91.000 HIS 51 0.900 33.839 25.523 59.639 -99.200 -91.000 TYR 61 0.840 32.144 16.404 60.852 -99.200 -91.000 PHE 65 1.000 44.004 12.476 55.161 -99.200 -91.000 TYR 72 0.840 44.866 5.092 52.125 -99.200 -91.000 TYR 87 0.840 30.901 3.536 79.718 -99.200 -91.000 TRP 94 1.040 34.500 3.431 71.056 -99.200 -91.000 TRP6 94 1.020 36.142 3.160 69.377 -99.200 -91.000 HIS 96 0.900 25.647 8.776 67.002 -99.200 -91.000 PHE 98 1.000 32.696 -0.050 66.354 -99.200 -91.000 TYR 100 0.840 29.335 6.591 57.480 -99.200 -91.000 HIS 105 0.900 27.775 -4.902 52.390 -99.200 -91.000 TYR 110 0.840 45.021 0.185 56.649 -99.200 -91.000 PHE 116 1.000 38.513 6.526 67.612 -99.200 -91.000 TYR 120 0.840 43.325 15.778 78.815 -99.200 -91.000 TYR 139 0.840 19.465 -7.024 68.503 -99.200 -91.000 PHE 141 1.000 14.102 -10.832 66.429 -99.200 -91.000 HIS 143 0.900 17.171 -13.219 63.561 -99.200 -91.000 TYR 144 0.840 10.141 -14.456 63.359 -99.200 -91.000 PHE 152 1.000 28.379 -5.997 56.159 -99.200 -91.000 PHE 168 1.000 41.749 -4.011 79.664 -99.200 -91.000 HIS 170 0.900 39.090 -10.259 71.178 -99.200 -91.000 PHE 185 1.000 16.425 -16.393 74.823 -99.200 -91.000 PHE 198 1.000 12.712 -17.218 78.213 -99.200 -91.000 HIS 205 0.900 23.141 -19.307 74.811 -99.200 -91.000 PHE 206 1.000 23.214 -20.314 79.619 -99.200 -91.000 TYR 218 0.840 0.116 -26.688 84.643 -99.200 -91.000 PHE 226 1.000 7.784 -23.756 92.450 -99.200 -91.000 HIS 238 0.900 1.295 -22.207 73.643 -99.200 -91.000 TYR 247 0.840 29.654 -18.882 86.250 -99.200 -91.000 TYR 266 0.840 0.493 -10.929 74.520 -99.200 -91.000 TYR 271 0.840 -12.023 -14.071 82.914 -99.200 -91.000 PHE 284 1.000 9.436 -5.574 73.136 -99.200 -91.000 PHE 330 1.000 -5.465 -18.679 92.537 -99.200 -91.000 PHE 356 1.000 9.162 -19.872 100.736 -99.200 -91.000 TYR 357 0.840 13.372 -23.350 93.287 -99.200 -91.000 TYR 361 0.840 18.826 -23.277 94.627 -99.200 -91.000 PHE 369 1.000 18.135 -7.944 87.788 -99.200 -91.000 PHE 388 1.000 10.578 0.025 94.476 -99.200 -91.000 PHE 411 1.000 18.257 8.562 89.472 -99.200 -91.000 HIS 425 0.900 -4.257 -2.565 104.981 -99.200 -91.000 HIS 434 0.900 -4.818 -3.227 92.198 -99.200 -91.000 PHE 443 1.000 -0.039 -3.696 97.623 -99.200 -91.000 PHE 447 1.000 2.148 -10.089 96.685 -99.200 -91.000 HIS 450 0.900 5.496 -11.205 103.392 -99.200 -91.000 PHE 451 1.000 5.468 -14.075 98.934 -99.200 -91.000 HIS 457 0.900 13.879 -9.493 97.150 -99.200 -91.000 HIS 459 0.900 10.730 -5.099 92.390 -99.200 -91.000 PHE 460 1.000 18.120 -3.686 90.668 -99.200 -91.000 TYR 473 0.840 24.049 6.964 72.963 -99.200 -91.000 PHE 482 1.000 18.145 0.685 82.288 -99.200 -91.000 TRP 490 1.040 27.291 -5.502 93.010 -99.200 -91.000 TRP6 490 1.020 26.524 -7.699 93.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kzwE1 SER -2 HA -0.02 -0.07 0.11 -0.75 4.49 3.76 3kzwE1 SER -2 HB2 -0.03 -0.13 0.08 -0.04 3.95 3.83 3kzwE1 SER -2 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 3kzwE1 ASN -1 H -0.03 0.02 0.05 -0.55 8.53 8.03 3kzwE1 ASN -1 HA -0.02 0.11 0.54 -0.75 4.76 4.62 3kzwE1 ASN -1 HB2 -0.01 -0.00 0.05 -0.04 2.88 2.87 3kzwE1 ASN -1 HB3 0.01 -0.00 0.11 -0.04 2.79 2.86 3kzwE1 ASN -1 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 3kzwE1 ASN -1 HD22 0.08 0.02 0.05 -0.04 7.74 7.86 3kzwE1 ALA 0 H -0.06 0.10 0.17 -0.55 8.40 8.07 3kzwE1 ALA 0 HA -0.15 0.16 0.61 -0.75 4.34 4.20 3kzwE1 ALA 0 HB3 -0.12 0.04 0.14 -0.04 1.41 1.43 3kzwE1 MET 1 H -0.09 0.04 0.02 -0.55 8.47 7.90 3kzwE1 MET 1 HA -0.21 0.23 0.96 -0.75 4.52 4.74 3kzwE1 MET 1 HB2 -0.20 -0.08 0.00 -0.04 2.15 1.83 3kzwE1 MET 1 HB3 -0.65 -0.03 -0.03 -0.04 2.03 1.29 3kzwE1 MET 1 HG2 -0.29 0.06 -0.19 -0.04 2.63 2.17 3kzwE1 MET 1 HG3 -0.64 -0.06 -0.02 -0.04 2.56 1.80 3kzwE1 MET 1 HE3 -0.09 0.01 -0.04 -0.04 2.10 1.94 3kzwE1 ASN 2 H -0.21 0.84 0.25 -0.55 8.53 8.86 3kzwE1 ASN 2 HA 0.01 0.13 0.90 -0.75 4.76 5.04 3kzwE1 ASN 2 HB2 -0.05 0.05 -0.14 -0.04 2.88 2.70 3kzwE1 ASN 2 HB3 -0.06 -0.07 0.08 -0.04 2.79 2.70 3kzwE1 ASN 2 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.90 3kzwE1 ASN 2 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.59 3kzwE1 PHE 3 H 0.26 0.20 0.05 -0.55 8.34 8.30 3kzwE1 PHE 3 HA -0.00 0.17 0.72 -0.75 4.62 4.75 3kzwE1 PHE 3 HB2 -0.01 -0.00 0.12 -0.04 3.15 3.22 3kzwE1 PHE 3 HB3 -0.07 -0.04 -0.05 -0.04 3.06 2.86 3kzwE1 PHE 3 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.12 3kzwE1 PHE 3 HE2 -0.17 0.02 -0.09 -0.04 7.38 7.09 3kzwE1 PHE 3 HZ -0.34 0.09 -0.12 -0.04 7.32 6.92 3kzwE1 LYS 4 H 0.08 0.74 0.42 -0.55 8.42 9.12 3kzwE1 LYS 4 HA 0.10 0.13 0.88 -0.75 4.32 4.68 3kzwE1 LYS 4 HB2 0.06 0.02 0.09 -0.04 1.87 2.00 3kzwE1 LYS 4 HB3 0.07 -0.03 0.00 -0.04 1.79 1.78 3kzwE1 LYS 4 HG2 0.05 0.03 -0.06 -0.04 1.46 1.44 3kzwE1 LYS 4 HG3 0.04 0.01 -0.45 -0.04 1.46 1.03 3kzwE1 LYS 4 HD2 0.02 -0.00 -0.12 -0.04 1.69 1.54 3kzwE1 LYS 4 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 3kzwE1 LYS 4 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 3kzwE1 LYS 4 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 3kzwE1 LEU 5 H 0.08 0.22 0.13 -0.55 8.37 8.25 3kzwE1 LEU 5 HA 0.09 0.12 1.02 -0.75 4.35 4.82 3kzwE1 LEU 5 HB2 0.06 -0.04 -0.05 -0.04 1.64 1.57 3kzwE1 LEU 5 HB3 0.06 0.04 0.09 -0.04 1.64 1.78 3kzwE1 LEU 5 HG 0.06 0.08 -0.22 -0.04 1.64 1.52 3kzwE1 LEU 5 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.84 3kzwE1 LEU 5 HD23 0.04 0.02 -0.22 -0.04 0.89 0.68 3kzwE1 ASN 6 H 0.09 0.52 0.31 -0.55 8.53 8.90 3kzwE1 ASN 6 HA 0.08 0.05 0.43 -0.75 4.76 4.57 3kzwE1 ASN 6 HB2 0.05 0.04 -0.10 -0.04 2.88 2.84 3kzwE1 ASN 6 HB3 0.05 -0.00 0.24 -0.04 2.79 3.04 3kzwE1 ASN 6 HD21 0.05 0.07 0.11 -0.04 7.03 7.22 3kzwE1 ASN 6 HD22 0.04 0.03 0.02 -0.04 7.74 7.80 3kzwE1 ASN 7 H 0.10 0.04 -0.29 -0.55 8.53 7.83 3kzwE1 ASN 7 HA 0.07 0.11 0.43 -0.75 4.76 4.61 3kzwE1 ASN 7 HB2 0.09 -0.06 -0.12 -0.04 2.88 2.75 3kzwE1 ASN 7 HB3 0.11 0.04 -0.10 -0.04 2.79 2.81 3kzwE1 ASN 7 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.02 3kzwE1 ASN 7 HD22 0.06 0.01 -0.05 -0.04 7.74 7.73 3kzwE1 THR 8 H 0.06 0.08 0.10 -0.55 8.28 7.98 3kzwE1 THR 8 HA 0.06 0.04 0.39 -0.75 4.39 4.12 3kzwE1 THR 8 HB 0.05 0.02 0.11 -0.04 4.32 4.46 3kzwE1 THR 8 HG23 0.06 -0.01 -0.00 -0.04 1.22 1.22 3kzwE1 LEU 9 H 0.06 0.10 0.14 -0.55 8.37 8.13 3kzwE1 LEU 9 HA 0.20 0.05 0.53 -0.75 4.35 4.38 3kzwE1 LEU 9 HB2 0.03 -0.03 0.18 -0.04 1.64 1.78 3kzwE1 LEU 9 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 3kzwE1 LEU 9 HG -0.12 -0.03 0.03 -0.04 1.64 1.48 3kzwE1 LEU 9 HD13 -0.20 -0.01 -0.00 -0.04 0.93 0.68 3kzwE1 LEU 9 HD23 -0.08 0.02 0.01 -0.04 0.89 0.79 3kzwE1 SER 10 H 0.32 0.18 0.22 -0.55 8.46 8.62 3kzwE1 SER 10 HA 0.10 0.13 0.71 -0.75 4.49 4.68 3kzwE1 SER 10 HB2 0.09 0.16 0.04 -0.04 3.95 4.20 3kzwE1 SER 10 HB3 0.08 -0.06 0.12 -0.04 3.93 4.03 3kzwE1 ASN 11 H 0.07 0.17 0.17 -0.55 8.53 8.39 3kzwE1 ASN 11 HA 0.11 0.14 0.40 -0.75 4.76 4.66 3kzwE1 ASN 11 HB2 0.05 -0.00 0.13 -0.04 2.88 3.02 3kzwE1 ASN 11 HB3 0.04 0.02 -0.01 -0.04 2.79 2.81 3kzwE1 ASN 11 HD21 0.05 -0.03 0.05 -0.04 7.03 7.05 3kzwE1 ASN 11 HD22 0.06 0.08 0.23 -0.04 7.74 8.06 3kzwE1 GLU 12 H 0.05 -0.06 -0.28 -0.55 8.60 7.77 3kzwE1 GLU 12 HA 0.01 0.19 0.57 -0.75 4.29 4.31 3kzwE1 GLU 12 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 3kzwE1 GLU 12 HB3 0.01 -0.01 0.00 -0.04 1.99 1.96 3kzwE1 GLU 12 HG2 0.03 -0.15 0.03 -0.04 2.34 2.20 3kzwE1 GLU 12 HG3 0.00 0.05 -0.11 -0.04 2.34 2.24 3kzwE1 ILE 13 H 0.04 0.00 -0.17 -0.55 8.25 7.57 3kzwE1 ILE 13 HA -0.04 0.07 0.53 -0.75 4.18 3.99 3kzwE1 ILE 13 HB -0.20 0.05 0.09 -0.04 1.89 1.80 3kzwE1 ILE 13 HG12 -0.13 0.04 -0.05 -0.04 1.49 1.31 3kzwE1 ILE 13 HG13 -0.05 -0.13 0.00 -0.04 1.21 0.99 3kzwE1 ILE 13 HG23 -0.41 0.02 -0.21 -0.04 0.93 0.28 3kzwE1 ILE 13 HD13 -0.19 0.00 -0.02 -0.04 0.88 0.63 3kzwE1 ASN 14 H 0.00 0.17 0.20 -0.55 8.53 8.36 3kzwE1 ASN 14 HA -0.12 0.18 0.79 -0.75 4.76 4.86 3kzwE1 ASN 14 HB2 -0.26 0.07 0.25 -0.04 2.88 2.89 3kzwE1 ASN 14 HB3 -0.17 0.08 -0.12 -0.04 2.79 2.54 3kzwE1 ASN 14 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.99 3kzwE1 ASN 14 HD22 -0.07 0.04 0.08 -0.04 7.74 7.75 3kzwE1 THR 15 H 0.12 0.14 0.08 -0.55 8.28 8.07 3kzwE1 THR 15 HA 0.16 0.26 1.11 -0.75 4.39 5.16 3kzwE1 THR 15 HB 0.05 -0.01 0.26 -0.04 4.32 4.57 3kzwE1 THR 15 HG23 0.09 0.02 -0.00 -0.04 1.22 1.28 3kzwE1 LEU 16 H 0.10 0.82 0.38 -0.55 8.37 9.13 3kzwE1 LEU 16 HA 0.06 0.09 0.98 -0.75 4.35 4.73 3kzwE1 LEU 16 HB2 -0.15 -0.01 -0.28 -0.04 1.64 1.16 3kzwE1 LEU 16 HB3 -0.09 0.01 -0.03 -0.04 1.64 1.49 3kzwE1 LEU 16 HG -0.25 0.02 -0.29 -0.04 1.64 1.08 3kzwE1 LEU 16 HD13 -0.85 -0.01 -0.08 -0.04 0.93 -0.06 3kzwE1 LEU 16 HD23 -0.47 -0.01 -0.18 -0.04 0.89 0.19 3kzwE1 ILE 17 H 0.06 0.39 0.21 -0.55 8.25 8.36 3kzwE1 ILE 17 HA 0.03 0.37 1.17 -0.75 4.18 5.00 3kzwE1 ILE 17 HB 0.14 -0.10 0.21 -0.04 1.89 2.10 3kzwE1 ILE 17 HG12 0.10 0.05 -0.11 -0.04 1.49 1.49 3kzwE1 ILE 17 HG13 0.09 -0.07 -0.30 -0.04 1.21 0.90 3kzwE1 ILE 17 HG23 0.17 0.00 -0.19 -0.04 0.93 0.87 3kzwE1 ILE 17 HD13 0.12 -0.00 -0.18 -0.04 0.88 0.77 3kzwE1 ILE 18 H -0.04 0.73 0.31 -0.55 8.25 8.70 3kzwE1 ILE 18 HA 0.00 0.07 0.89 -0.75 4.18 4.38 3kzwE1 ILE 18 HB -0.19 0.02 -0.05 -0.04 1.89 1.63 3kzwE1 ILE 18 HG12 -0.10 -0.01 -0.14 -0.04 1.49 1.20 3kzwE1 ILE 18 HG13 -0.16 -0.07 -0.57 -0.04 1.21 0.37 3kzwE1 ILE 18 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.65 3kzwE1 ILE 18 HD13 -0.27 -0.01 -0.17 -0.04 0.88 0.39 3kzwE1 GLY 19 H -0.57 0.10 0.06 -0.55 8.43 7.48 3kzwE1 GLY 19 HA2 -0.54 0.22 0.82 -0.51 4.01 4.00 3kzwE1 GLY 19 HA3 -1.28 0.04 0.20 -0.51 4.01 2.45 3kzwE1 ILE 20 H -0.27 0.64 0.21 -0.55 8.25 8.28 3kzwE1 ILE 20 HA -0.19 0.20 0.94 -0.75 4.18 4.37 3kzwE1 ILE 20 HB -0.17 0.13 0.03 -0.04 1.89 1.84 3kzwE1 ILE 20 HG12 -0.19 0.03 -0.34 -0.04 1.49 0.94 3kzwE1 ILE 20 HG13 -0.19 -0.04 -0.16 -0.04 1.21 0.78 3kzwE1 ILE 20 HG23 -0.17 -0.04 -0.31 -0.04 0.93 0.38 3kzwE1 ILE 20 HD13 -0.18 0.04 -0.23 -0.04 0.88 0.47 3kzwE1 PRO 21 HA -0.12 0.12 0.69 -0.51 4.44 4.62 3kzwE1 PRO 21 HB2 -0.04 -0.16 0.01 -0.04 2.28 2.04 3kzwE1 PRO 21 HB3 -0.08 0.09 -0.01 -0.04 2.02 1.98 3kzwE1 PRO 21 HG2 -0.05 -0.06 -0.35 -0.04 2.03 1.53 3kzwE1 PRO 21 HG3 -0.06 0.10 -0.04 -0.04 2.03 1.99 3kzwE1 PRO 21 HD2 -0.12 0.04 0.13 -0.04 3.68 3.69 3kzwE1 PRO 21 HD3 -0.16 0.37 0.07 -0.04 3.65 3.89 3kzwE1 GLU 22 H -0.10 0.50 0.08 -0.55 8.60 8.53 3kzwE1 GLU 22 HA -0.19 0.07 0.35 -0.75 4.29 3.76 3kzwE1 GLU 22 HB2 -0.14 -0.06 -0.25 -0.04 2.09 1.60 3kzwE1 GLU 22 HB3 -0.21 -0.08 -0.01 -0.04 1.99 1.65 3kzwE1 GLU 22 HG2 -0.62 0.03 -0.11 -0.04 2.34 1.60 3kzwE1 GLU 22 HG3 -0.23 0.03 0.01 -0.04 2.34 2.11 3kzwE1 HIS 23 H -0.03 0.09 -0.14 -0.55 8.41 7.79 3kzwE1 HIS 23 HA -0.03 0.22 0.84 -0.75 4.63 4.91 3kzwE1 HIS 23 HB2 -0.01 -0.05 0.11 -0.04 3.26 3.27 3kzwE1 HIS 23 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.15 3kzwE1 HIS 23 HD2 -0.04 -0.09 -0.04 -0.04 6.97 6.75 3kzwE1 HIS 23 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 3kzwE1 LEU 24 H 0.02 0.25 0.03 -0.55 8.37 8.12 3kzwE1 LEU 24 HA -0.02 0.14 0.36 -0.75 4.35 4.08 3kzwE1 LEU 24 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.64 3kzwE1 LEU 24 HB3 -0.02 -0.00 -0.00 -0.04 1.64 1.57 3kzwE1 LEU 24 HG -0.06 0.08 -0.09 -0.04 1.64 1.52 3kzwE1 LEU 24 HD13 -0.05 0.03 -0.13 -0.04 0.93 0.73 3kzwE1 LEU 24 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 3kzwE1 ASN 25 H 0.05 0.05 -0.22 -0.55 8.53 7.86 3kzwE1 ASN 25 HA 0.01 0.17 0.51 -0.75 4.76 4.69 3kzwE1 ASN 25 HB2 0.01 0.05 0.06 -0.04 2.88 2.97 3kzwE1 ASN 25 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 3kzwE1 ASN 25 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 3kzwE1 ASN 25 HD22 0.01 0.02 -0.01 -0.04 7.74 7.73 3kzwE1 GLN 26 H 0.07 0.24 -0.48 -0.55 8.47 7.75 3kzwE1 GLN 26 HA 0.08 0.08 0.51 -0.75 4.36 4.27 3kzwE1 GLN 26 HB2 0.11 0.17 0.08 -0.04 2.15 2.46 3kzwE1 GLN 26 HB3 0.25 -0.07 0.06 -0.04 2.02 2.23 3kzwE1 GLN 26 HG2 0.08 -0.07 -0.04 -0.04 2.40 2.33 3kzwE1 GLN 26 HG3 0.12 -0.11 0.05 -0.04 2.39 2.40 3kzwE1 GLN 26 HE21 0.04 0.04 -0.01 -0.04 6.97 6.99 3kzwE1 GLN 26 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 3kzwE1 LEU 27 H 0.02 0.24 -0.30 -0.55 8.37 7.79 3kzwE1 LEU 27 HA 0.01 0.09 0.86 -0.75 4.35 4.55 3kzwE1 LEU 27 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 3kzwE1 LEU 27 HB3 -0.01 0.12 0.04 -0.04 1.64 1.75 3kzwE1 LEU 27 HG -0.00 -0.14 -0.08 -0.04 1.64 1.37 3kzwE1 LEU 27 HD13 -0.08 0.02 0.06 -0.04 0.93 0.89 3kzwE1 LEU 27 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 3kzwE1 GLU 28 H -0.00 0.13 0.12 -0.55 8.60 8.30 3kzwE1 GLU 28 HA -0.00 0.04 0.56 -0.75 4.29 4.14 3kzwE1 GLU 28 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 3kzwE1 GLU 28 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 3kzwE1 GLU 28 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3kzwE1 GLU 28 HG3 0.01 0.07 -0.13 -0.04 2.34 2.25 3kzwE1 ARG 29 H 0.00 0.09 0.11 -0.55 8.46 8.11 3kzwE1 ARG 29 HA 0.00 0.02 0.23 -0.75 4.34 3.83 3kzwE1 ARG 29 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 3kzwE1 ARG 29 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 3kzwE1 ARG 29 HG2 0.01 -0.07 -0.04 -0.04 1.67 1.53 3kzwE1 ARG 29 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 3kzwE1 ARG 29 HD2 0.00 0.05 0.02 -0.04 3.22 3.26 3kzwE1 ARG 29 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 3kzwE1 ILE 30 H 0.00 0.07 0.14 -0.55 8.25 7.91 3kzwE1 ILE 30 HA 0.02 0.10 0.39 -0.75 4.18 3.93 3kzwE1 ILE 30 HB -0.00 -0.12 0.05 -0.04 1.89 1.77 3kzwE1 ILE 30 HG12 -0.02 0.03 0.01 -0.04 1.49 1.46 3kzwE1 ILE 30 HG13 -0.02 0.07 0.08 -0.04 1.21 1.30 3kzwE1 ILE 30 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 3kzwE1 ILE 30 HD13 -0.07 0.01 0.02 -0.04 0.88 0.80 3kzwE1 SER 31 H 0.04 0.24 0.19 -0.55 8.46 8.38 3kzwE1 SER 31 HA 0.06 0.07 0.98 -0.75 4.49 4.84 3kzwE1 SER 31 HB2 0.02 0.05 -0.30 -0.04 3.95 3.67 3kzwE1 SER 31 HB3 0.03 -0.02 -0.25 -0.04 3.93 3.65 3kzwE1 PHE 32 H 0.13 0.44 0.22 -0.55 8.34 8.58 3kzwE1 PHE 32 HA -0.11 0.17 0.82 -0.75 4.62 4.75 3kzwE1 PHE 32 HB2 -0.07 0.01 -0.09 -0.04 3.15 2.97 3kzwE1 PHE 32 HB3 -0.04 0.00 0.01 -0.04 3.06 2.98 3kzwE1 PHE 32 HD2 -0.19 -0.00 -0.06 -0.04 7.28 6.99 3kzwE1 PHE 32 HE2 -0.75 0.05 -0.06 -0.04 7.38 6.57 3kzwE1 PHE 32 HZ -0.46 0.08 -0.06 -0.04 7.32 6.84 3kzwE1 ASN 33 H -0.97 0.17 0.06 -0.55 8.53 7.24 3kzwE1 ASN 33 HA -0.76 0.07 0.34 -0.75 4.76 3.65 3kzwE1 ASN 33 HB2 -0.97 0.01 -0.17 -0.04 2.88 1.70 3kzwE1 ASN 33 HB3 -0.34 -0.21 0.31 -0.04 2.79 2.51 3kzwE1 ASN 33 HD21 -0.21 0.03 -0.02 -0.04 7.03 6.79 3kzwE1 ASN 33 HD22 -0.69 -0.01 0.01 -0.04 7.74 7.01 3kzwE1 HIS 34 H -0.16 0.14 0.20 -0.55 8.41 8.04 3kzwE1 HIS 34 HA -0.07 0.15 0.44 -0.75 4.63 4.40 3kzwE1 HIS 34 HB2 -0.06 -0.02 0.05 -0.04 3.26 3.19 3kzwE1 HIS 34 HB3 -0.04 -0.00 0.17 -0.04 3.20 3.29 3kzwE1 HIS 34 HD2 -0.08 -0.03 -0.13 -0.04 6.97 6.69 3kzwE1 HIS 34 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 3kzwE1 ILE 35 H -0.05 0.68 0.09 -0.55 8.25 8.42 3kzwE1 ILE 35 HA 0.03 0.16 0.94 -0.75 4.18 4.56 3kzwE1 ILE 35 HB 0.02 0.05 0.09 -0.04 1.89 2.01 3kzwE1 ILE 35 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 3kzwE1 ILE 35 HG13 0.02 0.12 -0.08 -0.04 1.21 1.23 3kzwE1 ILE 35 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 3kzwE1 ILE 35 HD13 0.00 -0.06 -0.16 -0.04 0.88 0.62 3kzwE1 ASP 36 H 0.03 0.19 0.13 -0.55 8.40 8.20 3kzwE1 ASP 36 HA 0.04 0.16 0.74 -0.75 4.63 4.82 3kzwE1 ASP 36 HB2 0.02 0.07 0.09 -0.04 2.71 2.84 3kzwE1 ASP 36 HB3 0.02 0.00 0.19 -0.04 2.70 2.87 3kzwE1 ILE 37 H 0.07 0.57 0.32 -0.55 8.25 8.66 3kzwE1 ILE 37 HA 0.10 0.19 0.81 -0.75 4.18 4.52 3kzwE1 ILE 37 HB 0.34 -0.02 0.08 -0.04 1.89 2.25 3kzwE1 ILE 37 HG12 0.12 -0.03 -0.06 -0.04 1.49 1.47 3kzwE1 ILE 37 HG13 0.07 0.04 -0.23 -0.04 1.21 1.05 3kzwE1 ILE 37 HG23 0.19 0.04 -0.16 -0.04 0.93 0.96 3kzwE1 ILE 37 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 3kzwE1 THR 38 H 0.04 0.18 -0.09 -0.55 8.28 7.86 3kzwE1 THR 38 HA 0.01 0.11 0.34 -0.75 4.39 4.09 3kzwE1 THR 38 HB 0.01 0.00 0.06 -0.04 4.32 4.35 3kzwE1 THR 38 HG23 -0.00 0.03 -0.08 -0.04 1.22 1.13 3kzwE1 GLU 39 H 0.02 0.16 -0.13 -0.55 8.60 8.11 3kzwE1 GLU 39 HA 0.00 0.10 0.43 -0.75 4.29 4.07 3kzwE1 GLU 39 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 3kzwE1 GLU 39 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 3kzwE1 GLU 39 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 3kzwE1 GLU 39 HG3 0.01 0.05 -0.20 -0.04 2.34 2.16 3kzwE1 SER 40 H 0.06 0.14 -0.33 -0.55 8.46 7.78 3kzwE1 SER 40 HA 0.05 0.12 0.63 -0.75 4.49 4.54 3kzwE1 SER 40 HB2 0.12 0.05 0.04 -0.04 3.95 4.12 3kzwE1 SER 40 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 3kzwE1 LEU 41 H 0.07 0.41 -0.14 -0.55 8.37 8.17 3kzwE1 LEU 41 HA -0.01 0.08 0.50 -0.75 4.35 4.17 3kzwE1 LEU 41 HB2 -0.03 0.12 0.11 -0.04 1.64 1.80 3kzwE1 LEU 41 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.46 3kzwE1 LEU 41 HG -0.00 0.08 -0.01 -0.04 1.64 1.66 3kzwE1 LEU 41 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.64 3kzwE1 LEU 41 HD23 -0.35 0.00 -0.11 -0.04 0.89 0.39 3kzwE1 GLU 42 H -0.00 0.30 -0.23 -0.55 8.60 8.12 3kzwE1 GLU 42 HA -0.03 0.05 0.46 -0.75 4.29 4.01 3kzwE1 GLU 42 HB2 -0.02 0.05 0.10 -0.04 2.09 2.19 3kzwE1 GLU 42 HB3 -0.02 0.14 0.11 -0.04 1.99 2.18 3kzwE1 GLU 42 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.25 3kzwE1 GLU 42 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.21 3kzwE1 ARG 43 H 0.01 0.30 -0.32 -0.55 8.46 7.89 3kzwE1 ARG 43 HA 0.00 0.07 0.52 -0.75 4.34 4.18 3kzwE1 ARG 43 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 3kzwE1 ARG 43 HB3 0.02 0.00 -0.01 -0.04 1.80 1.77 3kzwE1 ARG 43 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.60 3kzwE1 ARG 43 HG3 -0.02 0.13 0.09 -0.04 1.67 1.83 3kzwE1 ARG 43 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 3kzwE1 ARG 43 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.14 3kzwE1 LEU 44 H 0.01 0.37 -0.21 -0.55 8.37 8.00 3kzwE1 LEU 44 HA 0.00 0.08 0.48 -0.75 4.35 4.16 3kzwE1 LEU 44 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 3kzwE1 LEU 44 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 3kzwE1 LEU 44 HG 0.09 0.17 0.08 -0.04 1.64 1.94 3kzwE1 LEU 44 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.92 3kzwE1 LEU 44 HD23 0.07 0.00 -0.02 -0.04 0.89 0.91 3kzwE1 LYS 45 H -0.06 0.41 -0.31 -0.55 8.42 7.90 3kzwE1 LYS 45 HA -0.18 0.30 0.47 -0.75 4.32 4.16 3kzwE1 LYS 45 HB2 -0.12 0.06 0.01 -0.04 1.87 1.78 3kzwE1 LYS 45 HB3 -0.07 0.07 0.10 -0.04 1.79 1.85 3kzwE1 LYS 45 HG2 -0.12 -0.01 -0.13 -0.04 1.46 1.17 3kzwE1 LYS 45 HG3 -0.17 -0.01 -0.06 -0.04 1.46 1.18 3kzwE1 LYS 45 HD2 -0.13 0.01 -0.17 -0.04 1.69 1.36 3kzwE1 LYS 45 HD3 -0.09 -0.06 -0.07 -0.04 1.68 1.42 3kzwE1 LYS 45 HE2 -0.12 0.04 -0.08 -0.04 2.99 2.79 3kzwE1 LYS 45 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.81 3kzwE1 HIS 46 H 0.01 0.34 -0.25 -0.55 8.41 7.96 3kzwE1 HIS 46 HA -0.24 0.04 0.49 -0.75 4.63 4.17 3kzwE1 HIS 46 HB2 -0.09 0.04 0.16 -0.04 3.26 3.34 3kzwE1 HIS 46 HB3 -0.08 0.08 0.16 -0.04 3.20 3.31 3kzwE1 HIS 46 HD2 -0.05 0.02 -0.10 -0.04 6.97 6.79 3kzwE1 HIS 46 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.67 3kzwE1 GLN 47 H -0.06 0.30 -0.32 -0.55 8.47 7.85 3kzwE1 GLN 47 HA -0.10 0.10 0.63 -0.75 4.36 4.23 3kzwE1 GLN 47 HB2 -0.01 0.03 0.17 -0.04 2.15 2.29 3kzwE1 GLN 47 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 3kzwE1 GLN 47 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 3kzwE1 GLN 47 HG3 0.05 0.02 0.00 -0.04 2.39 2.43 3kzwE1 GLN 47 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.92 3kzwE1 GLN 47 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 3kzwE1 HIS 48 H -0.32 0.26 -0.66 -0.55 8.41 7.15 3kzwE1 HIS 48 HA -0.10 0.16 0.29 -0.75 4.63 4.22 3kzwE1 HIS 48 HB2 -0.03 0.15 0.01 -0.04 3.26 3.35 3kzwE1 HIS 48 HB3 -0.02 -0.07 0.16 -0.04 3.20 3.23 3kzwE1 HIS 48 HD2 -0.07 -0.05 0.04 -0.04 6.97 6.85 3kzwE1 HIS 48 HE1 -0.12 -0.06 -0.00 -0.04 7.75 7.53 3kzwE1 ILE 49 H -0.04 0.29 -0.24 -0.55 8.25 7.72 3kzwE1 ILE 49 HA 0.05 0.09 0.58 -0.75 4.18 4.16 3kzwE1 ILE 49 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 3kzwE1 ILE 49 HG12 0.04 -0.00 0.02 -0.04 1.49 1.50 3kzwE1 ILE 49 HG13 0.02 0.11 -0.13 -0.04 1.21 1.18 3kzwE1 ILE 49 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 3kzwE1 ILE 49 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 3kzwE1 ILE 50 H -0.16 0.30 -0.18 -0.55 8.25 7.66 3kzwE1 ILE 50 HA -0.66 0.21 0.51 -0.75 4.18 3.48 3kzwE1 ILE 50 HB -0.34 -0.00 -0.02 -0.04 1.89 1.49 3kzwE1 ILE 50 HG12 -0.14 -0.12 -0.35 -0.04 1.49 0.83 3kzwE1 ILE 50 HG13 -0.23 -0.01 -0.38 -0.04 1.21 0.55 3kzwE1 ILE 50 HG23 -0.10 -0.00 -0.30 -0.04 0.93 0.49 3kzwE1 ILE 50 HD13 -0.17 0.04 -0.12 -0.04 0.88 0.59 3kzwE1 GLY 51 H -1.30 0.25 0.02 -0.55 8.43 6.86 3kzwE1 GLY 51 HA2 -0.32 0.17 0.61 -0.51 4.01 3.96 3kzwE1 GLY 51 HA3 -0.48 0.01 0.21 -0.51 4.01 3.24 3kzwE1 SER 52 H -0.08 0.10 0.10 -0.55 8.46 8.03 3kzwE1 SER 52 HA -0.09 0.37 0.84 -0.75 4.49 4.86 3kzwE1 SER 52 HB2 -0.11 -0.20 -0.26 -0.04 3.95 3.34 3kzwE1 SER 52 HB3 -0.13 0.25 -0.47 -0.04 3.93 3.54 3kzwE1 LYS 53 H 0.06 0.06 -0.01 -0.55 8.42 7.98 3kzwE1 LYS 53 HA -0.01 -0.03 0.34 -0.75 4.32 3.87 3kzwE1 LYS 53 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 3kzwE1 LYS 53 HB3 0.06 0.04 -0.00 -0.04 1.79 1.85 3kzwE1 LYS 53 HG2 0.01 0.12 -0.15 -0.04 1.46 1.40 3kzwE1 LYS 53 HG3 0.00 -0.05 0.02 -0.04 1.46 1.40 3kzwE1 LYS 53 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 3kzwE1 LYS 53 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.60 3kzwE1 LYS 53 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 3kzwE1 LYS 53 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 3kzwE1 VAL 54 H -0.02 0.04 0.09 -0.55 8.24 7.80 3kzwE1 VAL 54 HA -0.06 0.12 -0.07 -0.75 4.13 3.37 3kzwE1 VAL 54 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 3kzwE1 VAL 54 HG13 -0.10 0.01 -0.14 -0.04 0.97 0.70 3kzwE1 VAL 54 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 3kzwE1 GLY 55 H -0.06 0.62 0.19 -0.55 8.43 8.64 3kzwE1 GLY 55 HA2 -0.01 0.04 0.26 -0.51 4.01 3.80 3kzwE1 GLY 55 HA3 0.09 0.04 0.24 -0.51 4.01 3.87 3kzwE1 LYS 56 H 0.00 0.44 -0.24 -0.55 8.42 8.07 3kzwE1 LYS 56 HA -0.12 0.12 0.67 -0.75 4.32 4.23 3kzwE1 LYS 56 HB2 -0.05 -0.02 -0.12 -0.04 1.87 1.63 3kzwE1 LYS 56 HB3 -0.00 -0.07 -0.05 -0.04 1.79 1.62 3kzwE1 LYS 56 HG2 -0.70 0.12 -0.27 -0.04 1.46 0.57 3kzwE1 LYS 56 HG3 -0.26 0.01 -0.00 -0.04 1.46 1.17 3kzwE1 LYS 56 HD2 -0.09 -0.04 -0.07 -0.04 1.69 1.45 3kzwE1 LYS 56 HD3 -0.08 -0.11 -0.12 -0.04 1.68 1.33 3kzwE1 LYS 56 HE2 -0.53 0.11 -0.07 -0.04 2.99 2.45 3kzwE1 LYS 56 HE3 -0.19 0.00 -0.04 -0.04 2.99 2.72 3kzwE1 ILE 57 H -0.26 0.15 0.17 -0.55 8.25 7.75 3kzwE1 ILE 57 HA -0.16 0.37 0.89 -0.75 4.18 4.52 3kzwE1 ILE 57 HB -0.37 -0.05 0.12 -0.04 1.89 1.56 3kzwE1 ILE 57 HG12 -0.13 0.01 -0.04 -0.04 1.49 1.29 3kzwE1 ILE 57 HG13 -0.15 0.05 -0.05 -0.04 1.21 1.02 3kzwE1 ILE 57 HG23 -0.83 -0.01 -0.15 -0.04 0.93 -0.10 3kzwE1 ILE 57 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.47 3kzwE1 TYR 58 H 0.02 0.73 0.40 -0.55 8.29 8.88 3kzwE1 TYR 58 HA -0.10 0.17 0.89 -0.75 4.56 4.77 3kzwE1 TYR 58 HB2 -0.10 -0.13 0.12 -0.04 3.06 2.91 3kzwE1 TYR 58 HB3 -0.07 0.26 0.11 -0.04 2.98 3.25 3kzwE1 TYR 58 HD2 -0.07 0.19 -0.16 -0.04 7.15 7.08 3kzwE1 TYR 58 HE2 -0.05 0.03 -0.27 -0.04 6.85 6.52 3kzwE1 THR 59 H 0.02 0.24 0.21 -0.55 8.28 8.20 3kzwE1 THR 59 HA 0.01 0.37 1.09 -0.75 4.39 5.10 3kzwE1 THR 59 HB 0.07 0.01 0.08 -0.04 4.32 4.43 3kzwE1 THR 59 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 3kzwE1 THR 60 H 0.05 0.53 0.31 -0.55 8.28 8.62 3kzwE1 THR 60 HA 0.07 0.07 0.55 -0.75 4.39 4.32 3kzwE1 THR 60 HB 0.05 0.16 -0.13 -0.04 4.32 4.36 3kzwE1 THR 60 HG23 0.04 -0.03 -0.26 -0.04 1.22 0.92 3kzwE1 ALA 61 H 0.08 0.12 0.16 -0.55 8.40 8.22 3kzwE1 ALA 61 HA 0.12 0.22 0.80 -0.75 4.34 4.72 3kzwE1 ALA 61 HB3 0.07 -0.00 0.09 -0.04 1.41 1.53 3kzwE1 PHE 62 H 0.23 0.64 0.29 -0.55 8.34 8.95 3kzwE1 PHE 62 HA 0.04 0.11 0.86 -0.75 4.62 4.88 3kzwE1 PHE 62 HB2 0.03 0.05 -0.28 -0.04 3.15 2.91 3kzwE1 PHE 62 HB3 0.06 -0.03 -0.03 -0.04 3.06 3.02 3kzwE1 PHE 62 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.07 3kzwE1 PHE 62 HE2 -0.03 -0.05 -0.18 -0.04 7.38 7.07 3kzwE1 PHE 62 HZ -0.01 -0.07 -0.09 -0.04 7.32 7.11 3kzwE1 ASP 63 H -0.27 0.17 0.07 -0.55 8.40 7.82 3kzwE1 ASP 63 HA -0.00 0.23 0.77 -0.75 4.63 4.88 3kzwE1 ASP 63 HB2 -0.13 -0.06 0.11 -0.04 2.71 2.59 3kzwE1 ASP 63 HB3 -0.08 0.09 -0.11 -0.04 2.70 2.56 3kzwE1 VAL 64 H 0.10 0.53 0.07 -0.55 8.24 8.40 3kzwE1 VAL 64 HA -0.10 0.06 0.53 -0.75 4.13 3.88 3kzwE1 VAL 64 HB -0.05 0.02 -0.07 -0.04 2.12 1.98 3kzwE1 VAL 64 HG13 0.14 0.01 -0.07 -0.04 0.97 1.01 3kzwE1 VAL 64 HG23 0.11 -0.03 -0.15 -0.04 0.95 0.84 3kzwE1 GLN 65 H -0.01 0.11 -0.01 -0.55 8.47 8.01 3kzwE1 GLN 65 HA 0.02 0.03 0.27 -0.75 4.36 3.92 3kzwE1 GLN 65 HB2 0.08 0.22 0.29 -0.04 2.15 2.70 3kzwE1 GLN 65 HB3 0.04 -0.07 0.23 -0.04 2.02 2.17 3kzwE1 GLN 65 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 3kzwE1 GLN 65 HG3 0.02 -0.06 -0.19 -0.04 2.39 2.12 3kzwE1 GLN 65 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3kzwE1 GLN 65 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3kzwE1 ASP 66 H 0.05 0.07 0.16 -0.55 8.40 8.13 3kzwE1 ASP 66 HA 0.02 0.12 0.57 -0.75 4.63 4.59 3kzwE1 ASP 66 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 3kzwE1 ASP 66 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 3kzwE1 GLN 67 H 0.10 0.03 0.06 -0.55 8.47 8.11 3kzwE1 GLN 67 HA 0.00 0.01 0.26 -0.75 4.36 3.89 3kzwE1 GLN 67 HB2 0.07 -0.08 0.12 -0.04 2.15 2.21 3kzwE1 GLN 67 HB3 0.16 0.02 0.03 -0.04 2.02 2.19 3kzwE1 GLN 67 HG2 -0.41 0.13 -0.13 -0.04 2.40 1.95 3kzwE1 GLN 67 HG3 -0.10 -0.04 0.05 -0.04 2.39 2.26 3kzwE1 GLN 67 HE21 -0.04 0.19 -0.10 -0.04 6.97 6.98 3kzwE1 GLN 67 HE22 -0.39 -0.01 -0.09 -0.04 7.69 7.16 3kzwE1 THR 68 H -0.02 0.11 0.17 -0.55 8.28 7.99 3kzwE1 THR 68 HA 0.09 0.10 0.73 -0.75 4.39 4.57 3kzwE1 THR 68 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 3kzwE1 THR 68 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.10 3kzwE1 TYR 69 H 0.29 0.72 0.32 -0.55 8.29 9.07 3kzwE1 TYR 69 HA 0.09 0.28 0.92 -0.75 4.56 5.10 3kzwE1 TYR 69 HB2 0.19 0.07 0.03 -0.04 3.06 3.31 3kzwE1 TYR 69 HB3 0.10 -0.02 -0.21 -0.04 2.98 2.82 3kzwE1 TYR 69 HD2 0.13 0.03 -0.31 -0.04 7.15 6.96 3kzwE1 TYR 69 HE2 0.33 0.05 -0.08 -0.04 6.85 7.11 3kzwE1 ARG 70 H 0.16 0.74 0.40 -0.55 8.46 9.20 3kzwE1 ARG 70 HA 0.12 0.12 0.90 -0.75 4.34 4.72 3kzwE1 ARG 70 HB2 0.08 0.02 0.16 -0.04 1.90 2.11 3kzwE1 ARG 70 HB3 0.10 -0.06 0.32 -0.04 1.80 2.11 3kzwE1 ARG 70 HG2 0.10 0.02 -0.22 -0.04 1.67 1.54 3kzwE1 ARG 70 HG3 0.09 -0.01 -0.01 -0.04 1.67 1.70 3kzwE1 ARG 70 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 3kzwE1 ARG 70 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 3kzwE1 LEU 71 H 0.11 0.69 0.29 -0.55 8.37 8.91 3kzwE1 LEU 71 HA -0.01 0.16 0.87 -0.75 4.35 4.61 3kzwE1 LEU 71 HB2 -0.08 -0.06 -0.08 -0.04 1.64 1.38 3kzwE1 LEU 71 HB3 -0.03 0.06 0.07 -0.04 1.64 1.69 3kzwE1 LEU 71 HG -0.18 0.02 -0.37 -0.04 1.64 1.07 3kzwE1 LEU 71 HD13 -0.32 0.02 -0.15 -0.04 0.93 0.44 3kzwE1 LEU 71 HD23 -0.76 -0.02 -0.18 -0.04 0.89 -0.12 3kzwE1 ILE 72 H -0.01 0.87 0.47 -0.55 8.25 9.03 3kzwE1 ILE 72 HA -0.01 0.24 1.08 -0.75 4.18 4.73 3kzwE1 ILE 72 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 3kzwE1 ILE 72 HG12 0.18 0.04 -0.10 -0.04 1.49 1.57 3kzwE1 ILE 72 HG13 0.11 -0.06 -0.40 -0.04 1.21 0.82 3kzwE1 ILE 72 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.70 3kzwE1 ILE 72 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.90 3kzwE1 THR 73 H -0.04 0.94 0.40 -0.55 8.28 9.04 3kzwE1 THR 73 HA -0.08 0.33 0.99 -0.75 4.39 4.88 3kzwE1 THR 73 HB 0.01 0.11 0.12 -0.04 4.32 4.51 3kzwE1 THR 73 HG23 -0.04 -0.05 -0.16 -0.04 1.22 0.94 3kzwE1 VAL 74 H -0.11 0.38 0.28 -0.55 8.24 8.24 3kzwE1 VAL 74 HA -0.03 0.40 0.80 -0.75 4.13 4.54 3kzwE1 VAL 74 HB -0.05 0.02 -0.12 -0.04 2.12 1.93 3kzwE1 VAL 74 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 3kzwE1 VAL 74 HG23 -0.08 0.08 -0.14 -0.04 0.95 0.77 3kzwE1 GLY 75 H 0.00 0.46 0.12 -0.55 8.43 8.46 3kzwE1 GLY 75 HA2 -0.09 0.20 0.57 -0.51 4.01 4.18 3kzwE1 GLY 75 HA3 -0.01 0.15 -0.08 -0.51 4.01 3.56 3kzwE1 LEU 76 H -0.13 0.53 0.36 -0.55 8.37 8.58 3kzwE1 LEU 76 HA -0.15 0.14 0.82 -0.75 4.35 4.40 3kzwE1 LEU 76 HB2 -0.14 -0.05 -0.17 -0.04 1.64 1.23 3kzwE1 LEU 76 HB3 -0.14 -0.03 -0.04 -0.04 1.64 1.38 3kzwE1 LEU 76 HG -0.30 0.02 -0.31 -0.04 1.64 1.02 3kzwE1 LEU 76 HD13 -0.31 -0.01 -0.25 -0.04 0.93 0.32 3kzwE1 LEU 76 HD23 -0.44 0.01 -0.18 -0.04 0.89 0.24 3kzwE1 GLY 77 H -0.09 0.43 0.21 -0.55 8.43 8.44 3kzwE1 GLY 77 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 3kzwE1 GLY 77 HA3 -0.06 0.08 0.51 -0.51 4.01 4.03 3kzwE1 ASN 78 H -0.06 0.18 0.14 -0.55 8.53 8.24 3kzwE1 ASN 78 HA -0.05 -0.04 0.71 -0.75 4.76 4.63 3kzwE1 ASN 78 HB2 -0.04 0.06 0.15 -0.04 2.88 3.01 3kzwE1 ASN 78 HB3 -0.06 0.00 0.12 -0.04 2.79 2.82 3kzwE1 ASN 78 HD21 0.04 0.05 0.01 -0.04 7.03 7.09 3kzwE1 ASN 78 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 3kzwE1 LEU 79 H -0.06 0.10 0.16 -0.55 8.37 8.03 3kzwE1 LEU 79 HA -0.04 0.21 0.27 -0.75 4.35 4.03 3kzwE1 LEU 79 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 3kzwE1 LEU 79 HB3 0.18 -0.02 -0.00 -0.04 1.64 1.76 3kzwE1 LEU 79 HG -0.01 -0.04 -0.01 -0.04 1.64 1.53 3kzwE1 LEU 79 HD13 0.08 0.01 -0.10 -0.04 0.93 0.87 3kzwE1 LEU 79 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.76 3kzwE1 LYS 80 H -0.29 -0.02 -0.21 -0.55 8.42 7.34 3kzwE1 LYS 80 HA -0.59 0.13 0.50 -0.75 4.32 3.60 3kzwE1 LYS 80 HB2 -0.20 -0.05 0.02 -0.04 1.87 1.60 3kzwE1 LYS 80 HB3 -0.23 0.07 0.00 -0.04 1.79 1.60 3kzwE1 LYS 80 HG2 -0.87 0.06 0.02 -0.04 1.46 0.63 3kzwE1 LYS 80 HG3 -0.48 -0.12 0.04 -0.04 1.46 0.86 3kzwE1 LYS 80 HD2 -0.13 -0.01 -0.00 -0.04 1.69 1.51 3kzwE1 LYS 80 HD3 -0.13 0.05 -0.00 -0.04 1.68 1.56 3kzwE1 LYS 80 HE2 -0.11 -0.06 0.00 -0.04 2.99 2.78 3kzwE1 LYS 80 HE3 -0.07 0.02 -0.01 -0.04 2.99 2.90 3kzwE1 THR 81 H -0.11 0.08 -0.35 -0.55 8.28 7.36 3kzwE1 THR 81 HA -0.04 0.23 0.72 -0.75 4.39 4.54 3kzwE1 THR 81 HB -0.02 0.01 0.17 -0.04 4.32 4.43 3kzwE1 THR 81 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 3kzwE1 ARG 82 H -0.03 0.32 -0.47 -0.55 8.46 7.72 3kzwE1 ARG 82 HA -0.03 0.07 0.87 -0.75 4.34 4.50 3kzwE1 ARG 82 HB2 -0.03 0.07 -0.03 -0.04 1.90 1.86 3kzwE1 ARG 82 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 3kzwE1 ARG 82 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.47 3kzwE1 ARG 82 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.56 3kzwE1 ARG 82 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.03 3kzwE1 ARG 82 HD3 -0.05 0.04 -0.09 -0.04 3.22 3.08 3kzwE1 SER 83 H -0.01 0.12 0.15 -0.55 8.46 8.18 3kzwE1 SER 83 HA 0.05 0.21 0.52 -0.75 4.49 4.53 3kzwE1 SER 83 HB2 0.06 -0.04 0.20 -0.04 3.95 4.13 3kzwE1 SER 83 HB3 0.03 0.13 0.09 -0.04 3.93 4.14 3kzwE1 TYR 84 H 0.17 0.24 0.19 -0.55 8.29 8.34 3kzwE1 TYR 84 HA 0.03 0.11 0.55 -0.75 4.56 4.50 3kzwE1 TYR 84 HB2 0.02 0.04 0.18 -0.04 3.06 3.26 3kzwE1 TYR 84 HB3 0.02 0.03 0.13 -0.04 2.98 3.12 3kzwE1 TYR 84 HD2 0.03 -0.06 -0.11 -0.04 7.15 6.97 3kzwE1 TYR 84 HE2 0.03 0.08 -0.04 -0.04 6.85 6.88 3kzwE1 GLN 85 H 0.08 0.09 -0.08 -0.55 8.47 8.02 3kzwE1 GLN 85 HA -0.09 0.16 0.42 -0.75 4.36 4.10 3kzwE1 GLN 85 HB2 0.07 0.05 0.08 -0.04 2.15 2.31 3kzwE1 GLN 85 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.95 3kzwE1 GLN 85 HG2 -0.12 -0.01 -0.17 -0.04 2.40 2.06 3kzwE1 GLN 85 HG3 0.09 0.08 0.01 -0.04 2.39 2.53 3kzwE1 GLN 85 HE21 0.05 0.03 -0.03 -0.04 6.97 6.98 3kzwE1 GLN 85 HE22 -0.01 -0.05 -0.08 -0.04 7.69 7.52 3kzwE1 ASP 86 H -0.07 0.02 -0.31 -0.55 8.40 7.49 3kzwE1 ASP 86 HA -0.18 0.07 0.38 -0.75 4.63 4.14 3kzwE1 ASP 86 HB2 -0.06 0.22 0.08 -0.04 2.71 2.91 3kzwE1 ASP 86 HB3 -0.10 0.08 -0.01 -0.04 2.70 2.63 3kzwE1 MET 87 H -0.11 0.35 -0.29 -0.55 8.47 7.87 3kzwE1 MET 87 HA -0.13 0.03 0.39 -0.75 4.52 4.06 3kzwE1 MET 87 HB2 -0.16 0.18 0.15 -0.04 2.15 2.28 3kzwE1 MET 87 HB3 0.13 -0.03 0.02 -0.04 2.03 2.10 3kzwE1 MET 87 HG2 0.06 -0.02 -0.00 -0.04 2.63 2.63 3kzwE1 MET 87 HG3 0.01 0.15 -0.01 -0.04 2.56 2.68 3kzwE1 MET 87 HE3 0.10 0.01 -0.11 -0.04 2.10 2.06 3kzwE1 LEU 88 H -0.29 0.44 -0.21 -0.55 8.37 7.77 3kzwE1 LEU 88 HA -0.00 0.03 0.46 -0.75 4.35 4.09 3kzwE1 LEU 88 HB2 -0.25 0.10 0.13 -0.04 1.64 1.58 3kzwE1 LEU 88 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 3kzwE1 LEU 88 HG -0.69 0.11 0.03 -0.04 1.64 1.05 3kzwE1 LEU 88 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 3kzwE1 LEU 88 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 3kzwE1 LYS 89 H -0.45 0.47 -0.19 -0.55 8.42 7.70 3kzwE1 LYS 89 HA -0.71 0.01 0.51 -0.75 4.32 3.37 3kzwE1 LYS 89 HB2 -0.79 0.02 0.07 -0.04 1.87 1.13 3kzwE1 LYS 89 HB3 -0.35 0.08 0.07 -0.04 1.79 1.55 3kzwE1 LYS 89 HG2 -0.32 0.03 -0.09 -0.04 1.46 1.03 3kzwE1 LYS 89 HG3 -0.45 -0.06 0.05 -0.04 1.46 0.95 3kzwE1 LYS 89 HD2 -0.13 -0.05 -0.13 -0.04 1.69 1.34 3kzwE1 LYS 89 HD3 0.02 0.08 -0.07 -0.04 1.68 1.67 3kzwE1 LYS 89 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 3kzwE1 LYS 89 HE3 -0.27 -0.01 -0.07 -0.04 2.99 2.61 3kzwE1 ILE 90 H -0.24 0.54 -0.13 -0.55 8.25 7.87 3kzwE1 ILE 90 HA -0.16 0.01 0.44 -0.75 4.18 3.71 3kzwE1 ILE 90 HB -0.37 0.05 0.18 -0.04 1.89 1.70 3kzwE1 ILE 90 HG12 -0.18 0.20 0.10 -0.04 1.49 1.56 3kzwE1 ILE 90 HG13 -0.18 0.02 0.04 -0.04 1.21 1.04 3kzwE1 ILE 90 HG23 -0.44 -0.02 -0.20 -0.04 0.93 0.23 3kzwE1 ILE 90 HD13 -0.17 -0.03 -0.11 -0.04 0.88 0.52 3kzwE1 TRP 91 H -0.09 0.60 -0.00 -0.55 7.97 7.93 3kzwE1 TRP 91 HA -0.30 -0.01 0.36 -0.75 4.62 3.92 3kzwE1 TRP 91 HB2 0.01 0.11 0.03 -0.04 3.23 3.33 3kzwE1 TRP 91 HB3 0.14 -0.00 -0.05 -0.04 3.23 3.27 3kzwE1 TRP 91 HD1 -0.05 0.05 -0.18 -0.04 7.22 7.00 3kzwE1 TRP 91 HE1 -0.01 0.00 0.05 -0.04 10.20 10.20 3kzwE1 TRP 91 HE3 -0.79 0.02 -0.04 -0.04 7.59 6.74 3kzwE1 TRP 91 HZ2 -0.18 -0.04 -0.10 -0.04 7.44 7.07 3kzwE1 TRP 91 HZ3 -0.56 -0.01 -0.12 -0.04 7.13 6.39 3kzwE1 TRP 91 HH2 -0.87 -0.06 -0.11 -0.04 7.19 6.10 3kzwE1 GLY 92 H 0.11 0.42 -0.31 -0.55 8.43 8.10 3kzwE1 GLY 92 HA2 0.27 0.03 0.42 -0.51 4.01 4.21 3kzwE1 GLY 92 HA3 0.15 0.21 0.43 -0.51 4.01 4.28 3kzwE1 HIS 93 H -0.02 0.53 -0.05 -0.55 8.41 8.32 3kzwE1 HIS 93 HA 0.11 0.03 0.39 -0.75 4.63 4.41 3kzwE1 HIS 93 HB2 -0.01 0.12 0.20 -0.04 3.26 3.54 3kzwE1 HIS 93 HB3 0.01 -0.05 0.06 -0.04 3.20 3.18 3kzwE1 HIS 93 HD2 0.13 0.02 -0.09 -0.04 6.97 6.99 3kzwE1 HIS 93 HE1 0.08 -0.07 -0.00 -0.04 7.75 7.71 3kzwE1 LEU 94 H 0.05 0.39 -0.37 -0.55 8.37 7.89 3kzwE1 LEU 94 HA 0.06 0.01 0.38 -0.75 4.35 4.06 3kzwE1 LEU 94 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 3kzwE1 LEU 94 HB3 -0.25 0.09 0.11 -0.04 1.64 1.55 3kzwE1 LEU 94 HG -0.13 0.00 -0.33 -0.04 1.64 1.14 3kzwE1 LEU 94 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.77 3kzwE1 LEU 94 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 3kzwE1 PHE 95 H 0.01 0.68 -0.04 -0.55 8.34 8.44 3kzwE1 PHE 95 HA 0.13 -0.05 0.32 -0.75 4.62 4.27 3kzwE1 PHE 95 HB2 0.15 0.17 -0.00 -0.04 3.15 3.43 3kzwE1 PHE 95 HB3 0.09 0.02 -0.03 -0.04 3.06 3.09 3kzwE1 PHE 95 HD2 0.13 0.01 -0.24 -0.04 7.28 7.15 3kzwE1 PHE 95 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.23 3kzwE1 PHE 95 HZ -0.10 -0.10 -0.07 -0.04 7.32 7.01 3kzwE1 GLN 96 H 0.26 0.47 -0.35 -0.55 8.47 8.31 3kzwE1 GLN 96 HA 0.17 0.08 0.46 -0.75 4.36 4.31 3kzwE1 GLN 96 HB2 0.23 0.06 0.09 -0.04 2.15 2.49 3kzwE1 GLN 96 HB3 0.16 -0.08 -0.06 -0.04 2.02 2.00 3kzwE1 GLN 96 HG2 0.15 0.06 -0.02 -0.04 2.40 2.55 3kzwE1 GLN 96 HG3 0.21 0.02 -0.09 -0.04 2.39 2.49 3kzwE1 GLN 96 HE21 0.16 0.25 0.11 -0.04 6.97 7.45 3kzwE1 GLN 96 HE22 0.15 0.35 0.08 -0.04 7.69 8.23 3kzwE1 TYR 97 H 0.27 0.49 -0.22 -0.55 8.29 8.28 3kzwE1 TYR 97 HA 0.06 0.01 0.47 -0.75 4.56 4.36 3kzwE1 TYR 97 HB2 0.04 0.06 0.12 -0.04 3.06 3.24 3kzwE1 TYR 97 HB3 0.06 0.12 0.15 -0.04 2.98 3.26 3kzwE1 TYR 97 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 3kzwE1 TYR 97 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 3kzwE1 ILE 98 H 0.24 0.59 -0.09 -0.55 8.25 8.44 3kzwE1 ILE 98 HA 0.08 -0.04 0.30 -0.75 4.18 3.77 3kzwE1 ILE 98 HB 0.24 0.14 0.06 -0.04 1.89 2.29 3kzwE1 ILE 98 HG12 0.22 0.34 -0.10 -0.04 1.49 1.90 3kzwE1 ILE 98 HG13 0.22 -0.08 -0.16 -0.04 1.21 1.16 3kzwE1 ILE 98 HG23 0.13 -0.02 -0.19 -0.04 0.93 0.81 3kzwE1 ILE 98 HD13 0.20 -0.04 -0.14 -0.04 0.88 0.86 3kzwE1 LYS 99 H 0.13 0.48 -0.31 -0.55 8.42 8.17 3kzwE1 LYS 99 HA 0.24 0.05 0.44 -0.75 4.32 4.30 3kzwE1 LYS 99 HB2 0.09 0.11 0.15 -0.04 1.87 2.18 3kzwE1 LYS 99 HB3 0.07 -0.02 -0.01 -0.04 1.79 1.79 3kzwE1 LYS 99 HG2 0.03 -0.01 0.02 -0.04 1.46 1.45 3kzwE1 LYS 99 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 3kzwE1 LYS 99 HD2 -0.37 0.00 0.03 -0.04 1.69 1.31 3kzwE1 LYS 99 HD3 -0.25 -0.05 0.01 -0.04 1.68 1.35 3kzwE1 LYS 99 HE2 -0.20 -0.10 -0.03 -0.04 2.99 2.62 3kzwE1 LYS 99 HE3 -0.24 -0.02 0.02 -0.04 2.99 2.70 3kzwE1 SER 100 H 0.05 0.52 -0.10 -0.55 8.46 8.38 3kzwE1 SER 100 HA 0.06 0.04 0.42 -0.75 4.49 4.26 3kzwE1 SER 100 HB2 0.00 -0.09 0.08 -0.04 3.95 3.90 3kzwE1 SER 100 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 3kzwE1 GLU 101 H -0.12 0.40 -0.44 -0.55 8.60 7.90 3kzwE1 GLU 101 HA -0.11 0.10 0.68 -0.75 4.29 4.20 3kzwE1 GLU 101 HB2 -0.30 0.12 0.02 -0.04 2.09 1.89 3kzwE1 GLU 101 HB3 -0.16 -0.10 0.06 -0.04 1.99 1.75 3kzwE1 GLU 101 HG2 -0.74 0.04 -0.08 -0.04 2.34 1.52 3kzwE1 GLU 101 HG3 -1.15 -0.08 -0.06 -0.04 2.34 1.01 3kzwE1 HIS 102 H 0.08 0.38 -0.52 -0.55 8.41 7.81 3kzwE1 HIS 102 HA -0.31 0.11 0.25 -0.75 4.63 3.93 3kzwE1 HIS 102 HB2 -0.22 0.03 -0.19 -0.04 3.26 2.84 3kzwE1 HIS 102 HB3 -0.22 0.03 0.02 -0.04 3.20 2.98 3kzwE1 HIS 102 HD2 -0.31 -0.07 0.07 -0.04 6.97 6.61 3kzwE1 HIS 102 HE1 -0.44 0.05 -0.04 -0.04 7.75 7.28 3kzwE1 ILE 103 H 0.04 0.46 -0.14 -0.55 8.25 8.06 3kzwE1 ILE 103 HA -0.02 0.02 0.61 -0.75 4.18 4.04 3kzwE1 ILE 103 HB 0.06 0.07 0.04 -0.04 1.89 2.02 3kzwE1 ILE 103 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.36 3kzwE1 ILE 103 HG13 -0.01 0.15 -0.25 -0.04 1.21 1.06 3kzwE1 ILE 103 HG23 0.04 -0.04 -0.27 -0.04 0.93 0.62 3kzwE1 ILE 103 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 3kzwE1 GLU 104 H -0.02 0.06 0.20 -0.55 8.60 8.29 3kzwE1 GLU 104 HA 0.06 0.27 0.86 -0.75 4.29 4.72 3kzwE1 GLU 104 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 3kzwE1 GLU 104 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 3kzwE1 GLU 104 HG2 -0.00 0.11 -0.08 -0.04 2.34 2.33 3kzwE1 GLU 104 HG3 -0.28 0.13 -0.23 -0.04 2.34 1.91 3kzwE1 ASP 105 H -0.01 0.10 0.13 -0.55 8.40 8.07 3kzwE1 ASP 105 HA -0.05 0.29 0.94 -0.75 4.63 5.07 3kzwE1 ASP 105 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.70 3kzwE1 ASP 105 HB3 -0.08 -0.04 0.03 -0.04 2.70 2.56 3kzwE1 THR 106 H -0.07 0.61 0.28 -0.55 8.28 8.54 3kzwE1 THR 106 HA -0.08 0.06 0.71 -0.75 4.39 4.33 3kzwE1 THR 106 HB 0.03 0.04 -0.22 -0.04 4.32 4.13 3kzwE1 THR 106 HG23 0.04 -0.01 -0.27 -0.04 1.22 0.94 3kzwE1 TYR 107 H 0.06 0.74 0.37 -0.55 8.29 8.90 3kzwE1 TYR 107 HA 0.09 0.24 0.99 -0.75 4.56 5.12 3kzwE1 TYR 107 HB2 -0.04 -0.01 0.22 -0.04 3.06 3.20 3kzwE1 TYR 107 HB3 0.08 -0.05 0.08 -0.04 2.98 3.05 3kzwE1 TYR 107 HD2 0.15 0.08 0.00 -0.04 7.15 7.34 3kzwE1 TYR 107 HE2 0.30 0.11 -0.03 -0.04 6.85 7.19 3kzwE1 LEU 108 H 0.23 0.64 0.24 -0.55 8.37 8.94 3kzwE1 LEU 108 HA 0.16 0.20 0.87 -0.75 4.35 4.83 3kzwE1 LEU 108 HB2 0.14 0.09 -0.22 -0.04 1.64 1.62 3kzwE1 LEU 108 HB3 0.16 -0.06 -0.05 -0.04 1.64 1.65 3kzwE1 LEU 108 HG 0.17 -0.13 -0.24 -0.04 1.64 1.40 3kzwE1 LEU 108 HD13 0.11 0.03 -0.17 -0.04 0.93 0.86 3kzwE1 LEU 108 HD23 0.23 0.02 -0.14 -0.04 0.89 0.95 3kzwE1 LEU 109 H 0.16 0.72 0.23 -0.55 8.37 8.93 3kzwE1 LEU 109 HA 0.14 0.16 0.85 -0.75 4.35 4.75 3kzwE1 LEU 109 HB2 0.07 0.20 0.30 -0.04 1.64 2.17 3kzwE1 LEU 109 HB3 0.09 -0.13 0.20 -0.04 1.64 1.75 3kzwE1 LEU 109 HG 0.10 0.04 0.06 -0.04 1.64 1.81 3kzwE1 LEU 109 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 3kzwE1 LEU 109 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 3kzwE1 MET 110 H 0.17 0.43 0.32 -0.55 8.47 8.84 3kzwE1 MET 110 HA 0.34 0.09 0.22 -0.75 4.52 4.41 3kzwE1 MET 110 HB2 0.16 0.05 0.04 -0.04 2.15 2.36 3kzwE1 MET 110 HB3 0.14 -0.02 0.00 -0.04 2.03 2.11 3kzwE1 MET 110 HG2 0.11 0.01 -0.07 -0.04 2.63 2.64 3kzwE1 MET 110 HG3 0.16 -0.03 -0.10 -0.04 2.56 2.55 3kzwE1 MET 110 HE3 0.07 0.01 -0.09 -0.04 2.10 2.06 3kzwE1 ASP 111 H 0.14 0.20 -0.07 -0.55 8.40 8.13 3kzwE1 ASP 111 HA 0.10 0.07 0.46 -0.75 4.63 4.51 3kzwE1 ASP 111 HB2 0.07 0.03 0.09 -0.04 2.71 2.86 3kzwE1 ASP 111 HB3 0.05 0.09 0.07 -0.04 2.70 2.87 3kzwE1 SER 112 H 0.13 0.34 -0.29 -0.55 8.46 8.09 3kzwE1 SER 112 HA -0.04 0.12 0.56 -0.75 4.49 4.38 3kzwE1 SER 112 HB2 -0.20 0.24 0.21 -0.04 3.95 4.16 3kzwE1 SER 112 HB3 -0.05 -0.09 0.13 -0.04 3.93 3.88 3kzwE1 PHE 113 H 0.30 0.34 -0.33 -0.55 8.34 8.10 3kzwE1 PHE 113 HA -0.08 0.14 0.69 -0.75 4.62 4.62 3kzwE1 PHE 113 HB2 0.16 0.13 0.07 -0.04 3.15 3.47 3kzwE1 PHE 113 HB3 0.05 -0.04 -0.01 -0.04 3.06 3.03 3kzwE1 PHE 113 HD2 -0.36 0.04 -0.07 -0.04 7.28 6.86 3kzwE1 PHE 113 HE2 -0.42 0.03 -0.21 -0.04 7.38 6.73 3kzwE1 PHE 113 HZ -0.24 0.04 -0.28 -0.04 7.32 6.81 3kzwE1 ILE 114 H 0.15 0.19 -0.15 -0.55 8.25 7.89 3kzwE1 ILE 114 HA 0.12 0.08 0.71 -0.75 4.18 4.33 3kzwE1 ILE 114 HB 0.08 0.00 0.13 -0.04 1.89 2.06 3kzwE1 ILE 114 HG12 0.12 -0.03 -0.05 -0.04 1.49 1.50 3kzwE1 ILE 114 HG13 0.21 0.02 -0.11 -0.04 1.21 1.28 3kzwE1 ILE 114 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.83 3kzwE1 ILE 114 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.80 3kzwE1 SER 115 H 0.07 0.16 0.16 -0.55 8.46 8.30 3kzwE1 SER 115 HA 0.02 0.26 0.94 -0.75 4.49 4.94 3kzwE1 SER 115 HB2 0.19 -0.06 0.11 -0.04 3.95 4.14 3kzwE1 SER 115 HB3 0.10 0.12 -0.11 -0.04 3.93 4.00 3kzwE1 LYS 116 H -0.17 0.24 0.18 -0.55 8.42 8.10 3kzwE1 LYS 116 HA -0.11 0.12 0.54 -0.75 4.32 4.11 3kzwE1 LYS 116 HB2 -0.22 0.02 0.14 -0.04 1.87 1.77 3kzwE1 LYS 116 HB3 -0.20 0.01 0.15 -0.04 1.79 1.71 3kzwE1 LYS 116 HG2 -1.04 -0.07 0.06 -0.04 1.46 0.37 3kzwE1 LYS 116 HG3 -0.86 0.02 -0.18 -0.04 1.46 0.39 3kzwE1 LYS 116 HD2 -0.40 -0.02 -0.00 -0.04 1.69 1.23 3kzwE1 LYS 116 HD3 -0.23 -0.01 0.02 -0.04 1.68 1.43 3kzwE1 LYS 116 HE2 -0.15 -0.03 0.06 -0.04 2.99 2.83 3kzwE1 LYS 116 HE3 -0.25 0.05 0.11 -0.04 2.99 2.86 3kzwE1 TYR 117 H -0.02 -0.06 -0.43 -0.55 8.29 7.23 3kzwE1 TYR 117 HA 0.01 0.14 0.47 -0.75 4.56 4.42 3kzwE1 TYR 117 HB2 0.01 0.07 -0.02 -0.04 3.06 3.07 3kzwE1 TYR 117 HB3 0.01 0.08 0.09 -0.04 2.98 3.12 3kzwE1 TYR 117 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 3kzwE1 TYR 117 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 3kzwE1 ASP 118 H 0.08 0.17 -0.16 -0.55 8.40 7.94 3kzwE1 ASP 118 HA 0.07 0.21 0.89 -0.75 4.63 5.05 3kzwE1 ASP 118 HB2 0.08 -0.05 -0.02 -0.04 2.71 2.68 3kzwE1 ASP 118 HB3 0.08 -0.01 0.07 -0.04 2.70 2.79 3kzwE1 GLN 119 H 0.04 0.15 0.15 -0.55 8.47 8.27 3kzwE1 GLN 119 HA -0.01 0.16 0.72 -0.75 4.36 4.48 3kzwE1 GLN 119 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 3kzwE1 GLN 119 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.06 3kzwE1 GLN 119 HG2 -0.10 -0.38 -0.03 -0.04 2.40 1.85 3kzwE1 GLN 119 HG3 -0.05 0.08 0.11 -0.04 2.39 2.49 3kzwE1 GLN 119 HE21 -0.02 0.08 0.01 -0.04 6.97 7.00 3kzwE1 GLN 119 HE22 -0.01 0.01 0.04 -0.04 7.69 7.69 3kzwE1 LEU 120 H -0.05 0.24 0.21 -0.55 8.37 8.22 3kzwE1 LEU 120 HA -0.01 0.11 0.42 -0.75 4.35 4.11 3kzwE1 LEU 120 HB2 -0.04 0.11 0.16 -0.04 1.64 1.83 3kzwE1 LEU 120 HB3 -0.13 -0.03 0.16 -0.04 1.64 1.60 3kzwE1 LEU 120 HG -0.12 -0.05 -0.16 -0.04 1.64 1.27 3kzwE1 LEU 120 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 3kzwE1 LEU 120 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 3kzwE1 SER 121 H -0.25 0.14 -0.12 -0.55 8.46 7.69 3kzwE1 SER 121 HA -0.74 0.04 0.32 -0.75 4.49 3.35 3kzwE1 SER 121 HB2 -0.54 0.08 0.03 -0.04 3.95 3.48 3kzwE1 SER 121 HB3 -0.70 0.01 0.08 -0.04 3.93 3.28 3kzwE1 ASP 122 H -0.06 0.17 -0.39 -0.55 8.40 7.58 3kzwE1 ASP 122 HA 0.08 0.11 0.50 -0.75 4.63 4.57 3kzwE1 ASP 122 HB2 0.07 0.15 0.11 -0.04 2.71 3.01 3kzwE1 ASP 122 HB3 0.20 0.03 0.03 -0.04 2.70 2.91 3kzwE1 VAL 123 H 0.06 0.33 -0.16 -0.55 8.24 7.91 3kzwE1 VAL 123 HA 0.28 0.09 0.48 -0.75 4.13 4.23 3kzwE1 VAL 123 HB 0.13 0.07 0.12 -0.04 2.12 2.39 3kzwE1 VAL 123 HG13 0.45 0.00 -0.17 -0.04 0.97 1.21 3kzwE1 VAL 123 HG23 0.14 0.04 0.00 -0.04 0.95 1.10 3kzwE1 LEU 124 H -0.02 0.41 -0.09 -0.55 8.37 8.12 3kzwE1 LEU 124 HA -0.19 0.07 0.37 -0.75 4.35 3.85 3kzwE1 LEU 124 HB2 -0.04 0.05 -0.05 -0.04 1.64 1.55 3kzwE1 LEU 124 HB3 -0.07 -0.09 -0.14 -0.04 1.64 1.29 3kzwE1 LEU 124 HG -0.02 0.14 0.02 -0.04 1.64 1.73 3kzwE1 LEU 124 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 3kzwE1 LEU 124 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 3kzwE1 MET 125 H -0.00 0.36 -0.31 -0.55 8.47 7.96 3kzwE1 MET 125 HA 0.00 0.16 0.57 -0.75 4.52 4.50 3kzwE1 MET 125 HB2 0.06 0.20 0.19 -0.04 2.15 2.57 3kzwE1 MET 125 HB3 0.13 0.02 0.14 -0.04 2.03 2.28 3kzwE1 MET 125 HG2 0.08 0.01 -0.03 -0.04 2.63 2.64 3kzwE1 MET 125 HG3 0.08 -0.04 -0.09 -0.04 2.56 2.47 3kzwE1 MET 125 HE3 0.16 -0.01 -0.02 -0.04 2.10 2.19 3kzwE1 ALA 126 H 0.09 0.47 -0.14 -0.55 8.40 8.28 3kzwE1 ALA 126 HA 0.04 0.03 0.41 -0.75 4.34 4.07 3kzwE1 ALA 126 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 3kzwE1 CYS 127 H -0.45 0.44 -0.27 -0.55 8.50 7.67 3kzwE1 CYS 127 HA -1.31 0.02 0.39 -0.75 4.58 2.93 3kzwE1 CYS 127 HB2 -1.68 0.10 0.08 -0.04 2.97 1.43 3kzwE1 CYS 127 HB3 -0.68 0.07 0.10 -0.04 2.97 2.42 3kzwE1 GLY 128 H -0.30 0.47 -0.21 -0.55 8.43 7.85 3kzwE1 GLY 128 HA2 -0.31 0.00 0.38 -0.51 4.01 3.57 3kzwE1 GLY 128 HA3 -0.21 0.08 0.41 -0.51 4.01 3.78 3kzwE1 ILE 129 H -0.07 0.57 -0.05 -0.55 8.25 8.15 3kzwE1 ILE 129 HA -0.02 0.16 0.42 -0.75 4.18 3.98 3kzwE1 ILE 129 HB 0.04 0.03 0.15 -0.04 1.89 2.07 3kzwE1 ILE 129 HG12 0.02 -0.01 0.09 -0.04 1.49 1.54 3kzwE1 ILE 129 HG13 0.01 0.02 0.17 -0.04 1.21 1.36 3kzwE1 ILE 129 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 3kzwE1 ILE 129 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.84 3kzwE1 GLN 130 H 0.04 0.60 -0.09 -0.55 8.47 8.47 3kzwE1 GLN 130 HA 0.13 -0.02 0.38 -0.75 4.36 4.08 3kzwE1 GLN 130 HB2 0.36 0.08 -0.01 -0.04 2.15 2.54 3kzwE1 GLN 130 HB3 0.36 0.02 -0.12 -0.04 2.02 2.24 3kzwE1 GLN 130 HG2 0.13 0.07 0.12 -0.04 2.40 2.67 3kzwE1 GLN 130 HG3 0.23 -0.05 0.09 -0.04 2.39 2.61 3kzwE1 GLN 130 HE21 0.26 -0.02 -0.11 -0.04 6.97 7.07 3kzwE1 GLN 130 HE22 0.18 0.39 0.17 -0.04 7.69 8.39 3kzwE1 SER 131 H -0.10 0.34 -0.48 -0.55 8.46 7.68 3kzwE1 SER 131 HA -0.73 0.04 0.38 -0.75 4.49 3.43 3kzwE1 SER 131 HB2 -0.48 -0.10 0.06 -0.04 3.95 3.39 3kzwE1 SER 131 HB3 -0.57 0.11 0.09 -0.04 3.93 3.53 3kzwE1 GLU 132 H -0.04 0.30 -0.39 -0.55 8.60 7.92 3kzwE1 GLU 132 HA -0.02 0.17 0.87 -0.75 4.29 4.56 3kzwE1 GLU 132 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 3kzwE1 GLU 132 HB3 0.01 0.02 -0.16 -0.04 1.99 1.83 3kzwE1 GLU 132 HG2 -0.04 -0.06 -0.16 -0.04 2.34 2.05 3kzwE1 GLU 132 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 3kzwE1 ARG 133 H 0.03 0.56 0.24 -0.55 8.46 8.74 3kzwE1 ARG 133 HA 0.04 0.08 0.36 -0.75 4.34 4.07 3kzwE1 ARG 133 HB2 0.02 -0.06 0.13 -0.04 1.90 1.94 3kzwE1 ARG 133 HB3 0.06 -0.08 0.03 -0.04 1.80 1.76 3kzwE1 ARG 133 HG2 0.04 0.27 -0.10 -0.04 1.67 1.85 3kzwE1 ARG 133 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 3kzwE1 ARG 133 HD2 0.00 0.10 0.02 -0.04 3.22 3.30 3kzwE1 ARG 133 HD3 0.00 -0.09 0.01 -0.04 3.22 3.10 3kzwE1 ALA 134 H 0.12 0.25 -0.01 -0.55 8.40 8.21 3kzwE1 ALA 134 HA 0.13 0.07 0.09 -0.75 4.34 3.88 3kzwE1 ALA 134 HB3 0.22 0.05 0.11 -0.04 1.41 1.75 3kzwE1 THR 135 H 0.11 0.12 -0.62 -0.55 8.28 7.34 3kzwE1 THR 135 HA 0.10 0.12 0.51 -0.75 4.39 4.37 3kzwE1 THR 135 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 3kzwE1 THR 135 HG23 0.10 -0.01 -0.24 -0.04 1.22 1.03 3kzwE1 TYR 136 H 0.21 0.23 -0.52 -0.55 8.29 7.66 3kzwE1 TYR 136 HA 0.03 -0.01 0.40 -0.75 4.56 4.23 3kzwE1 TYR 136 HB2 0.03 0.07 0.12 -0.04 3.06 3.24 3kzwE1 TYR 136 HB3 0.05 0.11 0.10 -0.04 2.98 3.19 3kzwE1 TYR 136 HD2 0.05 0.03 -0.09 -0.04 7.15 7.10 3kzwE1 TYR 136 HE2 0.09 0.01 -0.10 -0.04 6.85 6.81 3kzwE1 GLU 137 H -0.44 0.24 0.22 -0.55 8.60 8.07 3kzwE1 GLU 137 HA -0.22 0.10 0.41 -0.75 4.29 3.82 3kzwE1 GLU 137 HB2 -0.07 -0.11 -0.00 -0.04 2.09 1.86 3kzwE1 GLU 137 HB3 -0.05 0.16 -0.00 -0.04 1.99 2.05 3kzwE1 GLU 137 HG2 -0.11 0.12 -0.00 -0.04 2.34 2.31 3kzwE1 GLU 137 HG3 -0.14 -0.11 -0.04 -0.04 2.34 2.00 3kzwE1 PHE 138 H 0.02 0.22 0.01 -0.55 8.34 8.04 3kzwE1 PHE 138 HA 0.04 0.17 0.89 -0.75 4.62 4.96 3kzwE1 PHE 138 HB2 0.01 0.08 -0.03 -0.04 3.15 3.16 3kzwE1 PHE 138 HB3 0.08 0.01 0.20 -0.04 3.06 3.31 3kzwE1 PHE 138 HD2 0.12 0.01 -0.01 -0.04 7.28 7.37 3kzwE1 PHE 138 HE2 0.07 0.02 -0.04 -0.04 7.38 7.38 3kzwE1 PHE 138 HZ 0.14 -0.01 -0.10 -0.04 7.32 7.31 3kzwE1 ASP 139 H -0.22 0.32 -0.08 -0.55 8.40 7.87 3kzwE1 ASP 139 HA -0.02 0.17 0.84 -0.75 4.63 4.87 3kzwE1 ASP 139 HB2 -0.08 -0.04 0.13 -0.04 2.71 2.68 3kzwE1 ASP 139 HB3 -0.06 0.03 -0.08 -0.04 2.70 2.55 3kzwE1 HIS 140 H -0.32 0.15 -0.20 -0.55 8.41 7.50 3kzwE1 HIS 140 HA -0.31 0.16 0.33 -0.75 4.63 4.05 3kzwE1 HIS 140 HB2 -0.80 -0.00 0.01 -0.04 3.26 2.44 3kzwE1 HIS 140 HB3 -0.56 0.03 0.04 -0.04 3.20 2.67 3kzwE1 HIS 140 HD2 -0.24 0.01 0.01 -0.04 6.97 6.70 3kzwE1 HIS 140 HE1 -0.22 0.14 0.09 -0.04 7.75 7.71 3kzwE1 TYR 141 H 0.06 0.05 -0.31 -0.55 8.29 7.55 3kzwE1 TYR 141 HA -0.01 0.23 0.78 -0.75 4.56 4.80 3kzwE1 TYR 141 HB2 0.06 0.01 0.00 -0.04 3.06 3.10 3kzwE1 TYR 141 HB3 0.03 -0.03 0.12 -0.04 2.98 3.06 3kzwE1 TYR 141 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.14 3kzwE1 TYR 141 HE2 0.12 0.01 -0.04 -0.04 6.85 6.91 3kzwE1 LYS 142 H -0.02 0.30 -0.39 -0.55 8.42 7.76 3kzwE1 LYS 142 HA 0.04 0.06 0.72 -0.75 4.32 4.37 3kzwE1 LYS 142 HB2 -0.03 0.20 0.01 -0.04 1.87 2.00 3kzwE1 LYS 142 HB3 -0.00 -0.10 -0.10 -0.04 1.79 1.54 3kzwE1 LYS 142 HG2 0.06 -0.10 -0.09 -0.04 1.46 1.28 3kzwE1 LYS 142 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 3kzwE1 LYS 142 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 3kzwE1 LYS 142 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.65 3kzwE1 LYS 142 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 3kzwE1 LYS 142 HE3 0.05 0.04 -0.01 -0.04 2.99 3.02 3kzwE1 SER 143 H 0.01 0.11 0.13 -0.55 8.46 8.17 3kzwE1 SER 143 HA -0.02 0.17 0.56 -0.75 4.49 4.46 3kzwE1 SER 143 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.97 3kzwE1 SER 143 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93 3kzwE1 SER 144 H -0.01 0.01 -0.14 -0.55 8.46 7.78 3kzwE1 SER 144 HA -0.02 0.22 0.65 -0.75 4.49 4.59 3kzwE1 SER 144 HB2 -0.01 0.04 0.11 -0.04 3.95 4.04 3kzwE1 SER 144 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 3kzwE1 LYS 145 H -0.04 0.32 -0.61 -0.55 8.42 7.54 3kzwE1 LYS 145 HA -0.05 0.03 0.71 -0.75 4.32 4.25 3kzwE1 LYS 145 HB2 -0.12 0.02 -0.02 -0.04 1.87 1.71 3kzwE1 LYS 145 HB3 -0.10 0.08 0.05 -0.04 1.79 1.78 3kzwE1 LYS 145 HG2 -0.08 0.08 -0.00 -0.04 1.46 1.42 3kzwE1 LYS 145 HG3 -0.09 -0.05 -0.05 -0.04 1.46 1.22 3kzwE1 LYS 145 HD2 -0.19 0.17 0.03 -0.04 1.69 1.66 3kzwE1 LYS 145 HD3 -0.14 -0.06 -0.00 -0.04 1.68 1.44 3kzwE1 LYS 145 HE2 -0.16 -0.02 -0.09 -0.04 2.99 2.67 3kzwE1 LYS 145 HE3 -0.23 0.02 -0.12 -0.04 2.99 2.61 3kzwE1 LYS 146 H -0.03 0.09 0.12 -0.55 8.42 8.05 3kzwE1 LYS 146 HA -0.01 0.04 0.50 -0.75 4.32 4.10 3kzwE1 LYS 146 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 3kzwE1 LYS 146 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 3kzwE1 LYS 146 HG2 0.01 -0.10 0.09 -0.04 1.46 1.42 3kzwE1 LYS 146 HG3 0.08 0.09 -0.15 -0.04 1.46 1.43 3kzwE1 LYS 146 HD2 0.09 0.05 -0.02 -0.04 1.69 1.77 3kzwE1 LYS 146 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 3kzwE1 LYS 146 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.91 3kzwE1 LYS 146 HE3 0.09 0.05 -0.04 -0.04 2.99 3.05 3kzwE1 ALA 147 H 0.02 0.04 0.11 -0.55 8.40 8.02 3kzwE1 ALA 147 HA -0.00 0.11 0.42 -0.75 4.34 4.12 3kzwE1 ALA 147 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 3kzwE1 PRO 148 HA 0.01 0.07 0.49 -0.51 4.44 4.50 3kzwE1 PRO 148 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.17 3kzwE1 PRO 148 HB3 -0.07 0.04 0.08 -0.04 2.02 2.02 3kzwE1 PRO 148 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 3kzwE1 PRO 148 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 3kzwE1 PRO 148 HD2 -0.01 0.00 0.21 -0.04 3.68 3.84 3kzwE1 PRO 148 HD3 -0.05 0.20 0.18 -0.04 3.65 3.93 3kzwE1 PHE 149 H -0.25 0.23 0.20 -0.55 8.34 7.97 3kzwE1 PHE 149 HA -0.05 0.11 0.84 -0.75 4.62 4.77 3kzwE1 PHE 149 HB2 -0.13 -0.03 0.02 -0.04 3.15 2.96 3kzwE1 PHE 149 HB3 -0.04 0.04 -0.16 -0.04 3.06 2.86 3kzwE1 PHE 149 HD2 -0.12 0.09 -0.22 -0.04 7.28 6.99 3kzwE1 PHE 149 HE2 -0.09 0.09 -0.12 -0.04 7.38 7.21 3kzwE1 PHE 149 HZ -0.10 0.13 0.11 -0.04 7.32 7.42 3kzwE1 LYS 150 H 0.07 0.09 0.12 -0.55 8.42 8.15 3kzwE1 LYS 150 HA -0.15 0.31 0.79 -0.75 4.32 4.52 3kzwE1 LYS 150 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 3kzwE1 LYS 150 HB3 -0.05 -0.03 -0.13 -0.04 1.79 1.54 3kzwE1 LYS 150 HG2 -0.05 -0.00 -0.21 -0.04 1.46 1.16 3kzwE1 LYS 150 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 3kzwE1 LYS 150 HD2 -0.08 0.14 -0.18 -0.04 1.69 1.53 3kzwE1 LYS 150 HD3 -0.05 0.06 -0.12 -0.04 1.68 1.53 3kzwE1 LYS 150 HE2 -0.02 -0.05 -0.08 -0.04 2.99 2.79 3kzwE1 LYS 150 HE3 -0.03 -0.07 -0.15 -0.04 2.99 2.69 3kzwE1 THR 151 H -0.15 0.41 0.22 -0.55 8.28 8.21 3kzwE1 THR 151 HA 0.02 0.21 1.01 -0.75 4.39 4.88 3kzwE1 THR 151 HB -0.11 -0.06 0.16 -0.04 4.32 4.27 3kzwE1 THR 151 HG23 0.00 -0.05 -0.36 -0.04 1.22 0.77 3kzwE1 ASN 152 H -0.03 0.89 0.27 -0.55 8.53 9.12 3kzwE1 ASN 152 HA -0.08 0.11 0.78 -0.75 4.76 4.81 3kzwE1 ASN 152 HB2 -0.04 -0.01 0.32 -0.04 2.88 3.11 3kzwE1 ASN 152 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 3kzwE1 ASN 152 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3kzwE1 ASN 152 HD22 -0.02 -0.04 0.05 -0.04 7.74 7.69 3kzwE1 LEU 153 H -0.17 0.73 0.31 -0.55 8.37 8.69 3kzwE1 LEU 153 HA -0.05 0.20 0.83 -0.75 4.35 4.58 3kzwE1 LEU 153 HB2 -0.50 -0.02 0.08 -0.04 1.64 1.16 3kzwE1 LEU 153 HB3 -0.11 -0.08 -0.08 -0.04 1.64 1.33 3kzwE1 LEU 153 HG -0.19 0.07 -0.30 -0.04 1.64 1.17 3kzwE1 LEU 153 HD13 -0.61 -0.01 -0.13 -0.04 0.93 0.14 3kzwE1 LEU 153 HD23 0.08 0.00 -0.20 -0.04 0.89 0.74 3kzwE1 ASN 154 H 0.01 0.72 0.28 -0.55 8.53 9.00 3kzwE1 ASN 154 HA 0.09 0.15 0.89 -0.75 4.76 5.14 3kzwE1 ASN 154 HB2 0.09 0.02 0.21 -0.04 2.88 3.15 3kzwE1 ASN 154 HB3 0.26 -0.02 0.03 -0.04 2.79 3.01 3kzwE1 ASN 154 HD21 -0.05 -0.01 -0.09 -0.04 7.03 6.84 3kzwE1 ASN 154 HD22 -0.08 0.20 -0.02 -0.04 7.74 7.80 3kzwE1 LEU 155 H 0.13 0.81 0.41 -0.55 8.37 9.17 3kzwE1 LEU 155 HA 0.16 0.15 0.67 -0.75 4.35 4.58 3kzwE1 LEU 155 HB2 0.12 -0.10 0.21 -0.04 1.64 1.83 3kzwE1 LEU 155 HB3 0.13 -0.06 0.05 -0.04 1.64 1.72 3kzwE1 LEU 155 HG 0.20 0.17 0.03 -0.04 1.64 2.00 3kzwE1 LEU 155 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.94 3kzwE1 LEU 155 HD23 0.22 -0.02 -0.13 -0.04 0.89 0.93 3kzwE1 ILE 156 H 0.15 0.73 0.48 -0.55 8.25 9.07 3kzwE1 ILE 156 HA 0.09 0.16 1.04 -0.75 4.18 4.72 3kzwE1 ILE 156 HB 0.13 -0.05 0.17 -0.04 1.89 2.09 3kzwE1 ILE 156 HG12 0.06 0.07 -0.02 -0.04 1.49 1.56 3kzwE1 ILE 156 HG13 0.19 0.07 -0.30 -0.04 1.21 1.13 3kzwE1 ILE 156 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 3kzwE1 ILE 156 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.78 3kzwE1 SER 157 H 0.07 0.37 0.18 -0.55 8.46 8.53 3kzwE1 SER 157 HA 0.07 0.05 0.81 -0.75 4.49 4.66 3kzwE1 SER 157 HB2 0.09 0.00 -0.15 -0.04 3.95 3.85 3kzwE1 SER 157 HB3 0.06 0.11 -0.02 -0.04 3.93 4.05 3kzwE1 GLU 158 H 0.05 0.12 0.13 -0.55 8.60 8.35 3kzwE1 GLU 158 HA 0.03 0.17 0.52 -0.75 4.29 4.25 3kzwE1 GLU 158 HB2 0.03 -0.03 0.10 -0.04 2.09 2.16 3kzwE1 GLU 158 HB3 0.03 0.02 0.01 -0.04 1.99 2.00 3kzwE1 GLU 158 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 3kzwE1 GLU 158 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 3kzwE1 SER 159 H 0.04 -0.02 -0.20 -0.55 8.46 7.74 3kzwE1 SER 159 HA 0.03 0.20 0.61 -0.75 4.49 4.58 3kzwE1 SER 159 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 3kzwE1 SER 159 HB3 0.02 0.10 -0.13 -0.04 3.93 3.87 3kzwE1 LEU 160 H 0.04 0.40 -0.10 -0.55 8.37 8.16 3kzwE1 LEU 160 HA 0.04 0.06 0.56 -0.75 4.35 4.26 3kzwE1 LEU 160 HB2 0.05 0.01 -0.24 -0.04 1.64 1.42 3kzwE1 LEU 160 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.56 3kzwE1 LEU 160 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 3kzwE1 LEU 160 HD13 0.04 0.02 -0.30 -0.04 0.93 0.65 3kzwE1 LEU 160 HD23 0.05 -0.05 0.09 -0.04 0.89 0.93 3kzwE1 ILE 161 H 0.04 -0.03 0.13 -0.55 8.25 7.85 3kzwE1 ILE 161 HA 0.03 0.25 0.87 -0.75 4.18 4.58 3kzwE1 ILE 161 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 3kzwE1 ILE 161 HG12 0.02 0.04 -0.07 -0.04 1.49 1.45 3kzwE1 ILE 161 HG13 0.03 0.17 -0.21 -0.04 1.21 1.15 3kzwE1 ILE 161 HG23 0.02 0.01 -0.11 -0.04 0.93 0.82 3kzwE1 ILE 161 HD13 0.03 -0.04 -0.24 -0.04 0.88 0.59 3kzwE1 GLU 162 H 0.05 -0.01 0.16 -0.55 8.60 8.25 3kzwE1 GLU 162 HA 0.02 0.12 0.58 -0.75 4.29 4.25 3kzwE1 GLU 162 HB2 0.12 -0.01 0.18 -0.04 2.09 2.34 3kzwE1 GLU 162 HB3 0.06 -0.08 0.03 -0.04 1.99 1.96 3kzwE1 GLU 162 HG2 0.04 -0.01 0.05 -0.04 2.34 2.37 3kzwE1 GLU 162 HG3 0.08 0.05 0.05 -0.04 2.34 2.48 3kzwE1 LEU 163 H -0.02 0.23 0.25 -0.55 8.37 8.28 3kzwE1 LEU 163 HA -0.08 0.18 0.83 -0.75 4.35 4.53 3kzwE1 LEU 163 HB2 -0.03 0.12 -0.01 -0.04 1.64 1.68 3kzwE1 LEU 163 HB3 -0.09 0.06 0.04 -0.04 1.64 1.60 3kzwE1 LEU 163 HG -0.38 -0.09 0.10 -0.04 1.64 1.22 3kzwE1 LEU 163 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 3kzwE1 LEU 163 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3kzwE1 ASP 164 H -0.09 0.08 0.02 -0.55 8.40 7.86 3kzwE1 ASP 164 HA -0.05 0.13 0.30 -0.75 4.63 4.26 3kzwE1 ASP 164 HB2 -0.31 -0.03 0.07 -0.04 2.71 2.40 3kzwE1 ASP 164 HB3 -0.23 0.13 0.03 -0.04 2.70 2.59 3kzwE1 PHE 165 H -0.02 0.07 -0.32 -0.55 8.34 7.52 3kzwE1 PHE 165 HA -0.06 0.17 0.43 -0.75 4.62 4.40 3kzwE1 PHE 165 HB2 -0.08 -0.02 -0.07 -0.04 3.15 2.94 3kzwE1 PHE 165 HB3 -0.07 0.06 -0.07 -0.04 3.06 2.94 3kzwE1 PHE 165 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 3kzwE1 PHE 165 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 3kzwE1 PHE 165 HZ -0.01 0.05 -0.01 -0.04 7.32 7.31 3kzwE1 ILE 166 H -0.16 0.22 -0.29 -0.55 8.25 7.47 3kzwE1 ILE 166 HA -0.27 0.27 0.68 -0.75 4.18 4.10 3kzwE1 ILE 166 HB -0.62 0.13 0.13 -0.04 1.89 1.48 3kzwE1 ILE 166 HG12 -0.42 0.09 0.03 -0.04 1.49 1.15 3kzwE1 ILE 166 HG13 -0.23 -0.16 -0.03 -0.04 1.21 0.75 3kzwE1 ILE 166 HG23 -1.24 0.01 -0.12 -0.04 0.93 -0.47 3kzwE1 ILE 166 HD13 -0.36 0.00 -0.03 -0.04 0.88 0.45 3kzwE1 HIS 167 H -0.32 0.29 -0.02 -0.55 8.41 7.82 3kzwE1 HIS 167 HA -0.13 0.06 0.41 -0.75 4.63 4.22 3kzwE1 HIS 167 HB2 -0.10 0.03 0.10 -0.04 3.26 3.25 3kzwE1 HIS 167 HB3 -0.08 0.07 0.04 -0.04 3.20 3.19 3kzwE1 HIS 167 HD2 -0.06 -0.06 -0.07 -0.04 6.97 6.73 3kzwE1 HIS 167 HE1 0.03 0.02 0.04 -0.04 7.75 7.79 3kzwE1 GLU 168 H -0.04 0.28 -0.41 -0.55 8.60 7.88 3kzwE1 GLU 168 HA -0.02 0.13 0.52 -0.75 4.29 4.16 3kzwE1 GLU 168 HB2 -0.07 0.09 0.10 -0.04 2.09 2.17 3kzwE1 GLU 168 HB3 0.00 0.04 0.07 -0.04 1.99 2.07 3kzwE1 GLU 168 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.12 3kzwE1 GLU 168 HG3 -0.02 0.05 0.03 -0.04 2.34 2.35 3kzwE1 GLY 169 H -0.05 0.28 -0.25 -0.55 8.43 7.86 3kzwE1 GLY 169 HA2 -0.01 0.03 0.47 -0.51 4.01 3.99 3kzwE1 GLY 169 HA3 -0.06 0.06 0.39 -0.51 4.01 3.89 3kzwE1 ILE 170 H -0.07 0.48 -0.15 -0.55 8.25 7.96 3kzwE1 ILE 170 HA -0.04 0.19 0.36 -0.75 4.18 3.94 3kzwE1 ILE 170 HB 0.01 0.06 0.13 -0.04 1.89 2.05 3kzwE1 ILE 170 HG12 -0.02 0.03 0.05 -0.04 1.49 1.51 3kzwE1 ILE 170 HG13 -0.16 0.04 0.08 -0.04 1.21 1.13 3kzwE1 ILE 170 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 3kzwE1 ILE 170 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.76 3kzwE1 SER 171 H -0.01 0.39 -0.28 -0.55 8.46 8.01 3kzwE1 SER 171 HA -0.01 0.05 0.36 -0.75 4.49 4.14 3kzwE1 SER 171 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 3kzwE1 SER 171 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 3kzwE1 ILE 172 H -0.01 0.33 -0.33 -0.55 8.25 7.68 3kzwE1 ILE 172 HA -0.01 0.05 0.57 -0.75 4.18 4.04 3kzwE1 ILE 172 HB -0.00 0.10 0.16 -0.04 1.89 2.11 3kzwE1 ILE 172 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.38 3kzwE1 ILE 172 HG13 -0.01 0.15 0.03 -0.04 1.21 1.35 3kzwE1 ILE 172 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 3kzwE1 ILE 172 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 3kzwE1 GLY 173 H -0.01 0.66 -0.02 -0.55 8.43 8.52 3kzwE1 GLY 173 HA2 -0.01 -0.00 0.47 -0.51 4.01 3.96 3kzwE1 GLY 173 HA3 -0.01 0.13 0.42 -0.51 4.01 4.04 3kzwE1 GLN 174 H -0.01 0.64 -0.15 -0.55 8.47 8.41 3kzwE1 GLN 174 HA 0.00 0.05 0.47 -0.75 4.36 4.13 3kzwE1 GLN 174 HB2 -0.00 0.07 0.08 -0.04 2.15 2.25 3kzwE1 GLN 174 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 3kzwE1 GLN 174 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 3kzwE1 GLN 174 HG3 -0.00 0.05 0.02 -0.04 2.39 2.42 3kzwE1 GLN 174 HE21 -0.01 -0.07 -0.25 -0.04 6.97 6.60 3kzwE1 GLN 174 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.52 3kzwE1 SER 175 H -0.01 0.34 -0.45 -0.55 8.46 7.79 3kzwE1 SER 175 HA -0.00 0.04 0.55 -0.75 4.49 4.32 3kzwE1 SER 175 HB2 -0.01 0.13 0.17 -0.04 3.95 4.19 3kzwE1 SER 175 HB3 0.00 0.09 0.11 -0.04 3.93 4.09 3kzwE1 ILE 176 H -0.03 0.49 -0.13 -0.55 8.25 8.02 3kzwE1 ILE 176 HA -0.06 -0.03 0.52 -0.75 4.18 3.86 3kzwE1 ILE 176 HB -0.05 0.17 0.18 -0.04 1.89 2.14 3kzwE1 ILE 176 HG12 -0.05 -0.04 0.05 -0.04 1.49 1.40 3kzwE1 ILE 176 HG13 -0.04 0.10 0.03 -0.04 1.21 1.25 3kzwE1 ILE 176 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.68 3kzwE1 ILE 176 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 3kzwE1 ASN 177 H -0.07 0.50 -0.17 -0.55 8.53 8.24 3kzwE1 ASN 177 HA -0.41 0.05 0.41 -0.75 4.76 4.06 3kzwE1 ASN 177 HB2 0.01 0.07 0.09 -0.04 2.88 3.02 3kzwE1 ASN 177 HB3 0.14 -0.03 0.00 -0.04 2.79 2.85 3kzwE1 ASN 177 HD21 0.12 0.42 -0.24 -0.04 7.03 7.30 3kzwE1 ASN 177 HD22 0.13 -0.06 -0.07 -0.04 7.74 7.70 3kzwE1 LEU 178 H -0.05 0.39 -0.39 -0.55 8.37 7.77 3kzwE1 LEU 178 HA -0.13 0.04 0.49 -0.75 4.35 4.00 3kzwE1 LEU 178 HB2 -0.08 0.12 0.11 -0.04 1.64 1.75 3kzwE1 LEU 178 HB3 -0.04 0.12 0.14 -0.04 1.64 1.82 3kzwE1 LEU 178 HG -0.03 -0.06 -0.26 -0.04 1.64 1.25 3kzwE1 LEU 178 HD13 -0.43 -0.01 -0.01 -0.04 0.93 0.45 3kzwE1 LEU 178 HD23 -0.28 -0.00 -0.09 -0.04 0.89 0.47 3kzwE1 ALA 179 H -0.02 0.45 -0.22 -0.55 8.40 8.07 3kzwE1 ALA 179 HA 0.21 0.01 0.43 -0.75 4.34 4.25 3kzwE1 ALA 179 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3kzwE1 ARG 180 H -0.12 0.54 -0.21 -0.55 8.46 8.11 3kzwE1 ARG 180 HA -0.09 -0.07 0.38 -0.75 4.34 3.81 3kzwE1 ARG 180 HB2 -0.54 0.09 0.12 -0.04 1.90 1.53 3kzwE1 ARG 180 HB3 -0.43 -0.02 -0.08 -0.04 1.80 1.23 3kzwE1 ARG 180 HG2 -0.24 0.07 -0.17 -0.04 1.67 1.29 3kzwE1 ARG 180 HG3 -0.24 -0.01 -0.17 -0.04 1.67 1.21 3kzwE1 ARG 180 HD2 -0.58 -0.07 -0.23 -0.04 3.22 2.30 3kzwE1 ARG 180 HD3 -1.34 -0.04 -0.09 -0.04 3.22 1.72 3kzwE1 ASP 181 H -0.03 0.54 -0.29 -0.55 8.40 8.07 3kzwE1 ASP 181 HA 0.14 -0.01 0.39 -0.75 4.63 4.40 3kzwE1 ASP 181 HB2 -0.18 0.16 0.17 -0.04 2.71 2.83 3kzwE1 ASP 181 HB3 -0.13 -0.07 -0.04 -0.04 2.70 2.43 3kzwE1 PHE 182 H -0.04 0.42 -0.19 -0.55 8.34 7.97 3kzwE1 PHE 182 HA -0.00 0.02 0.44 -0.75 4.62 4.33 3kzwE1 PHE 182 HB2 0.02 0.11 0.13 -0.04 3.15 3.38 3kzwE1 PHE 182 HB3 -0.09 -0.07 -0.05 -0.04 3.06 2.80 3kzwE1 PHE 182 HD2 0.10 0.00 -0.02 -0.04 7.28 7.32 3kzwE1 PHE 182 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 3kzwE1 PHE 182 HZ -0.06 0.02 -0.20 -0.04 7.32 7.04 3kzwE1 SER 183 H 0.08 0.40 -0.26 -0.55 8.46 8.13 3kzwE1 SER 183 HA 0.07 0.03 0.36 -0.75 4.49 4.20 3kzwE1 SER 183 HB2 0.05 0.12 0.16 -0.04 3.95 4.23 3kzwE1 SER 183 HB3 0.24 -0.10 0.04 -0.04 3.93 4.06 3kzwE1 ASN 184 H -0.11 0.62 -0.07 -0.55 8.53 8.43 3kzwE1 ASN 184 HA -0.00 -0.02 0.44 -0.75 4.76 4.42 3kzwE1 ASN 184 HB2 -0.83 0.14 0.12 -0.04 2.88 2.27 3kzwE1 ASN 184 HB3 -1.60 -0.10 0.01 -0.04 2.79 1.06 3kzwE1 ASN 184 HD21 0.21 0.05 -0.00 -0.04 7.03 7.25 3kzwE1 ASN 184 HD22 0.14 0.01 -0.10 -0.04 7.74 7.75 3kzwE1 MET 185 H -0.13 0.24 -0.56 -0.55 8.47 7.47 3kzwE1 MET 185 HA 0.13 -0.03 0.36 -0.75 4.52 4.22 3kzwE1 MET 185 HB2 0.06 0.18 0.15 -0.04 2.15 2.50 3kzwE1 MET 185 HB3 0.02 0.00 0.01 -0.04 2.03 2.02 3kzwE1 MET 185 HG2 0.12 -0.09 -0.06 -0.04 2.63 2.56 3kzwE1 MET 185 HG3 0.14 -0.04 0.02 -0.04 2.56 2.64 3kzwE1 MET 185 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 3kzwE1 PRO 186 HA -0.15 0.15 0.54 -0.51 4.44 4.48 3kzwE1 PRO 186 HB2 -0.17 -0.17 0.05 -0.04 2.28 1.94 3kzwE1 PRO 186 HB3 -0.21 0.03 0.13 -0.04 2.02 1.93 3kzwE1 PRO 186 HG2 -0.74 0.01 0.08 -0.04 2.03 1.34 3kzwE1 PRO 186 HG3 -0.39 0.10 0.12 -0.04 2.03 1.82 3kzwE1 PRO 186 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 3kzwE1 PRO 186 HD3 0.06 0.21 0.22 -0.04 3.65 4.10 3kzwE1 PRO 187 HA -0.07 0.32 0.38 -0.51 4.44 4.55 3kzwE1 PRO 187 HB2 -0.20 -0.06 -0.05 -0.04 2.28 1.93 3kzwE1 PRO 187 HB3 0.07 0.22 0.17 -0.04 2.02 2.44 3kzwE1 PRO 187 HG2 -0.25 -0.04 0.07 -0.04 2.03 1.77 3kzwE1 PRO 187 HG3 -0.11 -0.00 0.10 -0.04 2.03 1.97 3kzwE1 PRO 187 HD2 -0.14 0.04 0.26 -0.04 3.68 3.80 3kzwE1 PRO 187 HD3 -0.11 0.23 0.28 -0.04 3.65 4.01 3kzwE1 ASN 188 H -0.13 0.09 -0.24 -0.55 8.53 7.70 3kzwE1 ASN 188 HA -0.11 0.11 0.57 -0.75 4.76 4.57 3kzwE1 ASN 188 HB2 -0.06 0.01 0.07 -0.04 2.88 2.86 3kzwE1 ASN 188 HB3 -0.11 -0.03 0.03 -0.04 2.79 2.65 3kzwE1 ASN 188 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.88 3kzwE1 ASN 188 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.59 3kzwE1 VAL 189 H -0.08 0.30 -0.47 -0.55 8.24 7.44 3kzwE1 VAL 189 HA -0.02 0.13 0.80 -0.75 4.13 4.29 3kzwE1 VAL 189 HB 0.02 0.14 0.10 -0.04 2.12 2.34 3kzwE1 VAL 189 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.94 3kzwE1 VAL 189 HG23 0.03 -0.03 -0.08 -0.04 0.95 0.82 3kzwE1 LEU 190 H -0.03 0.69 0.03 -0.55 8.37 8.51 3kzwE1 LEU 190 HA 0.03 0.03 0.71 -0.75 4.35 4.36 3kzwE1 LEU 190 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.62 3kzwE1 LEU 190 HB3 -0.05 0.11 0.06 -0.04 1.64 1.72 3kzwE1 LEU 190 HG -0.04 -0.06 -0.21 -0.04 1.64 1.29 3kzwE1 LEU 190 HD13 0.30 -0.02 -0.11 -0.04 0.93 1.07 3kzwE1 LEU 190 HD23 -0.31 0.04 -0.01 -0.04 0.89 0.57 3kzwE1 THR 191 H -0.06 0.17 0.02 -0.55 8.28 7.87 3kzwE1 THR 191 HA -0.08 0.26 0.70 -0.75 4.39 4.50 3kzwE1 THR 191 HB -0.19 0.00 0.10 -0.04 4.32 4.19 3kzwE1 THR 191 HG23 -0.67 0.07 -0.17 -0.04 1.22 0.40 3kzwE1 PRO 192 HA 0.14 0.09 0.35 -0.51 4.44 4.51 3kzwE1 PRO 192 HB2 0.04 0.24 -0.10 -0.04 2.28 2.42 3kzwE1 PRO 192 HB3 0.05 -0.03 -0.13 -0.04 2.02 1.87 3kzwE1 PRO 192 HG2 0.03 0.17 -0.19 -0.04 2.03 2.01 3kzwE1 PRO 192 HG3 0.04 -0.03 -0.19 -0.04 2.03 1.81 3kzwE1 PRO 192 HD2 0.04 0.11 0.10 -0.04 3.68 3.89 3kzwE1 PRO 192 HD3 0.01 0.16 0.09 -0.04 3.65 3.88 3kzwE1 GLN 193 H 0.04 0.14 -0.27 -0.55 8.47 7.84 3kzwE1 GLN 193 HA 0.03 0.09 0.40 -0.75 4.36 4.12 3kzwE1 GLN 193 HB2 0.04 0.06 0.05 -0.04 2.15 2.26 3kzwE1 GLN 193 HB3 0.03 -0.03 0.05 -0.04 2.02 2.04 3kzwE1 GLN 193 HG2 0.03 0.01 -0.25 -0.04 2.40 2.15 3kzwE1 GLN 193 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 3kzwE1 GLN 193 HE21 0.04 0.02 -0.02 -0.04 6.97 6.96 3kzwE1 GLN 193 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 3kzwE1 THR 194 H 0.03 0.09 -0.14 -0.55 8.28 7.71 3kzwE1 THR 194 HA 0.06 0.05 0.37 -0.75 4.39 4.11 3kzwE1 THR 194 HB 0.07 0.05 0.06 -0.04 4.32 4.47 3kzwE1 THR 194 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 3kzwE1 PHE 195 H 0.18 0.60 -0.27 -0.55 8.34 8.30 3kzwE1 PHE 195 HA -0.00 0.08 0.45 -0.75 4.62 4.39 3kzwE1 PHE 195 HB2 -0.03 0.09 -0.10 -0.04 3.15 3.06 3kzwE1 PHE 195 HB3 -0.05 0.04 0.02 -0.04 3.06 3.03 3kzwE1 PHE 195 HD2 -0.21 -0.01 -0.05 -0.04 7.28 6.97 3kzwE1 PHE 195 HE2 -0.91 -0.03 -0.12 -0.04 7.38 6.28 3kzwE1 PHE 195 HZ -0.28 -0.04 -0.29 -0.04 7.32 6.66 3kzwE1 ALA 196 H 0.02 0.49 -0.19 -0.55 8.40 8.18 3kzwE1 ALA 196 HA -0.25 0.02 0.41 -0.75 4.34 3.76 3kzwE1 ALA 196 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 3kzwE1 GLU 197 H 0.02 0.55 -0.10 -0.55 8.60 8.52 3kzwE1 GLU 197 HA 0.02 0.00 0.38 -0.75 4.29 3.93 3kzwE1 GLU 197 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 3kzwE1 GLU 197 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.97 3kzwE1 GLU 197 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 3kzwE1 GLU 197 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 3kzwE1 ASP 198 H 0.08 0.53 -0.29 -0.55 8.40 8.18 3kzwE1 ASP 198 HA 0.12 0.02 0.43 -0.75 4.63 4.44 3kzwE1 ASP 198 HB2 0.31 0.11 0.14 -0.04 2.71 3.23 3kzwE1 ASP 198 HB3 0.44 -0.02 -0.04 -0.04 2.70 3.04 3kzwE1 ILE 199 H -0.07 0.42 -0.25 -0.55 8.25 7.80 3kzwE1 ILE 199 HA 0.04 0.04 0.45 -0.75 4.18 3.97 3kzwE1 ILE 199 HB -0.16 0.10 0.10 -0.04 1.89 1.89 3kzwE1 ILE 199 HG12 -0.36 -0.04 -0.05 -0.04 1.49 1.01 3kzwE1 ILE 199 HG13 -0.58 0.11 0.01 -0.04 1.21 0.71 3kzwE1 ILE 199 HG23 0.15 -0.02 -0.17 -0.04 0.93 0.85 3kzwE1 ILE 199 HD13 -1.04 -0.04 -0.14 -0.04 0.88 -0.39 3kzwE1 VAL 200 H 0.03 0.48 -0.15 -0.55 8.24 8.04 3kzwE1 VAL 200 HA 0.10 0.04 0.36 -0.75 4.13 3.87 3kzwE1 VAL 200 HB 0.04 0.11 0.15 -0.04 2.12 2.37 3kzwE1 VAL 200 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 3kzwE1 VAL 200 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 3kzwE1 ASN 201 H 0.06 0.51 -0.15 -0.55 8.53 8.41 3kzwE1 ASN 201 HA 0.04 0.00 0.35 -0.75 4.76 4.40 3kzwE1 ASN 201 HB2 0.06 0.08 0.12 -0.04 2.88 3.11 3kzwE1 ASN 201 HB3 0.04 -0.03 0.02 -0.04 2.79 2.77 3kzwE1 ASN 201 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.90 3kzwE1 ASN 201 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 3kzwE1 HIS 202 H 0.11 0.40 -0.34 -0.55 8.41 8.03 3kzwE1 HIS 202 HA -0.10 0.03 0.46 -0.75 4.63 4.27 3kzwE1 HIS 202 HB2 -0.08 0.03 0.10 -0.04 3.26 3.27 3kzwE1 HIS 202 HB3 -0.30 0.07 0.14 -0.04 3.20 3.07 3kzwE1 HIS 202 HD2 -2.08 -0.00 -0.17 -0.04 6.97 4.67 3kzwE1 HIS 202 HE1 -0.13 0.00 -0.03 -0.04 7.75 7.55 3kzwE1 PHE 203 H 0.10 0.49 -0.15 -0.55 8.34 8.22 3kzwE1 PHE 203 HA -0.10 0.06 0.63 -0.75 4.62 4.46 3kzwE1 PHE 203 HB2 0.04 0.09 0.02 -0.04 3.15 3.25 3kzwE1 PHE 203 HB3 0.02 0.11 0.11 -0.04 3.06 3.25 3kzwE1 PHE 203 HD2 0.03 0.03 -0.05 -0.04 7.28 7.25 3kzwE1 PHE 203 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.27 3kzwE1 PHE 203 HZ 0.08 0.04 -0.07 -0.04 7.32 7.32 3kzwE1 LYS 204 H 0.03 0.25 -0.63 -0.55 8.42 7.51 3kzwE1 LYS 204 HA 0.06 0.04 0.27 -0.75 4.32 3.94 3kzwE1 LYS 204 HB2 0.03 0.10 0.15 -0.04 1.87 2.11 3kzwE1 LYS 204 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 3kzwE1 LYS 204 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.34 3kzwE1 LYS 204 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 3kzwE1 LYS 204 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 3kzwE1 LYS 204 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 3kzwE1 LYS 204 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3kzwE1 LYS 204 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3kzwE1 ASN 205 H -0.01 0.14 -0.18 -0.55 8.53 7.94 3kzwE1 ASN 205 HA 0.02 0.21 0.84 -0.75 4.76 5.07 3kzwE1 ASN 205 HB2 -0.02 0.01 0.07 -0.04 2.88 2.91 3kzwE1 ASN 205 HB3 -0.00 -0.03 0.19 -0.04 2.79 2.91 3kzwE1 ASN 205 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.93 3kzwE1 ASN 205 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 3kzwE1 THR 206 H 0.06 0.52 -0.40 -0.55 8.28 7.91 3kzwE1 THR 206 HA 0.04 0.18 0.88 -0.75 4.39 4.74 3kzwE1 THR 206 HB 0.11 -0.14 0.17 -0.04 4.32 4.41 3kzwE1 THR 206 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 3kzwE1 LYS 207 H 0.08 0.13 0.14 -0.55 8.42 8.21 3kzwE1 LYS 207 HA 0.04 0.11 0.53 -0.75 4.32 4.25 3kzwE1 LYS 207 HB2 0.08 0.00 0.13 -0.04 1.87 2.05 3kzwE1 LYS 207 HB3 0.18 -0.00 0.02 -0.04 1.79 1.95 3kzwE1 LYS 207 HG2 0.02 -0.04 0.10 -0.04 1.46 1.50 3kzwE1 LYS 207 HG3 0.03 -0.01 0.07 -0.04 1.46 1.50 3kzwE1 LYS 207 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 3kzwE1 LYS 207 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.67 3kzwE1 LYS 207 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 3kzwE1 LYS 207 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 3kzwE1 VAL 208 H 0.07 -0.01 -0.28 -0.55 8.24 7.47 3kzwE1 VAL 208 HA -0.01 0.16 0.66 -0.75 4.13 4.19 3kzwE1 VAL 208 HB -0.28 -0.01 0.06 -0.04 2.12 1.86 3kzwE1 VAL 208 HG13 -0.78 0.01 -0.25 -0.04 0.97 -0.09 3kzwE1 VAL 208 HG23 -0.16 -0.03 -0.05 -0.04 0.95 0.66 3kzwE1 LYS 209 H -0.04 0.47 0.38 -0.55 8.42 8.67 3kzwE1 LYS 209 HA 0.00 0.18 0.76 -0.75 4.32 4.51 3kzwE1 LYS 209 HB2 -0.01 -0.09 0.15 -0.04 1.87 1.88 3kzwE1 LYS 209 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 3kzwE1 LYS 209 HG2 -0.00 0.13 0.03 -0.04 1.46 1.58 3kzwE1 LYS 209 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 3kzwE1 LYS 209 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 3kzwE1 LYS 209 HD3 0.01 0.10 -0.05 -0.04 1.68 1.70 3kzwE1 LYS 209 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 3kzwE1 LYS 209 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3kzwE1 VAL 210 H 0.02 0.24 0.18 -0.55 8.24 8.13 3kzwE1 VAL 210 HA -0.02 0.31 1.10 -0.75 4.13 4.78 3kzwE1 VAL 210 HB 0.06 -0.02 0.05 -0.04 2.12 2.18 3kzwE1 VAL 210 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 3kzwE1 VAL 210 HG23 0.10 0.05 -0.32 -0.04 0.95 0.74 3kzwE1 ASP 211 H 0.01 0.78 0.35 -0.55 8.40 8.99 3kzwE1 ASP 211 HA 0.02 0.15 0.96 -0.75 4.63 5.01 3kzwE1 ASP 211 HB2 0.05 0.03 -0.02 -0.04 2.71 2.74 3kzwE1 ASP 211 HB3 0.06 -0.03 0.13 -0.04 2.70 2.82 3kzwE1 VAL 212 H 0.00 0.22 0.15 -0.55 8.24 8.06 3kzwE1 VAL 212 HA -0.04 0.26 1.09 -0.75 4.13 4.69 3kzwE1 VAL 212 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 3kzwE1 VAL 212 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 3kzwE1 VAL 212 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.70 3kzwE1 LYS 213 H -0.09 0.74 0.32 -0.55 8.42 8.84 3kzwE1 LYS 213 HA -0.05 0.09 0.84 -0.75 4.32 4.44 3kzwE1 LYS 213 HB2 -0.18 0.10 0.09 -0.04 1.87 1.85 3kzwE1 LYS 213 HB3 -0.26 -0.14 0.23 -0.04 1.79 1.58 3kzwE1 LYS 213 HG2 -0.18 -0.06 -0.15 -0.04 1.46 1.03 3kzwE1 LYS 213 HG3 -0.08 0.02 0.00 -0.04 1.46 1.36 3kzwE1 LYS 213 HD2 -0.51 -0.03 -0.07 -0.04 1.69 1.04 3kzwE1 LYS 213 HD3 -0.10 0.03 -0.12 -0.04 1.68 1.45 3kzwE1 LYS 213 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 3kzwE1 LYS 213 HE3 -0.08 0.01 -0.11 -0.04 2.99 2.77 3kzwE1 ASP 214 H -0.02 0.16 0.13 -0.55 8.40 8.13 3kzwE1 ASP 214 HA 0.01 0.22 0.55 -0.75 4.63 4.66 3kzwE1 ASP 214 HB2 0.05 -0.03 0.18 -0.04 2.71 2.86 3kzwE1 ASP 214 HB3 0.02 0.11 0.08 -0.04 2.70 2.87 3kzwE1 TYR 215 H 0.15 0.18 0.17 -0.55 8.29 8.24 3kzwE1 TYR 215 HA -0.03 0.14 0.24 -0.75 4.56 4.15 3kzwE1 TYR 215 HB2 -0.01 0.13 0.12 -0.04 3.06 3.26 3kzwE1 TYR 215 HB3 -0.00 -0.05 0.14 -0.04 2.98 3.02 3kzwE1 TYR 215 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.11 3kzwE1 TYR 215 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 3kzwE1 ASP 216 H 0.04 0.11 -0.06 -0.55 8.40 7.94 3kzwE1 ASP 216 HA -0.19 0.09 0.44 -0.75 4.63 4.22 3kzwE1 ASP 216 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 3kzwE1 ASP 216 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 3kzwE1 THR 217 H -0.03 0.11 -0.35 -0.55 8.28 7.47 3kzwE1 THR 217 HA -0.01 0.08 0.40 -0.75 4.39 4.11 3kzwE1 THR 217 HB -0.05 0.10 0.01 -0.04 4.32 4.35 3kzwE1 THR 217 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 3kzwE1 LEU 218 H -0.08 0.43 -0.23 -0.55 8.37 7.94 3kzwE1 LEU 218 HA -0.04 0.03 0.29 -0.75 4.35 3.88 3kzwE1 LEU 218 HB2 -0.08 0.13 0.07 -0.04 1.64 1.72 3kzwE1 LEU 218 HB3 -0.02 -0.08 -0.07 -0.04 1.64 1.42 3kzwE1 LEU 218 HG -0.09 0.28 -0.23 -0.04 1.64 1.56 3kzwE1 LEU 218 HD13 0.09 -0.01 -0.31 -0.04 0.93 0.66 3kzwE1 LEU 218 HD23 -0.45 -0.04 -0.12 -0.04 0.89 0.24 3kzwE1 VAL 219 H -0.17 0.43 -0.11 -0.55 8.24 7.84 3kzwE1 VAL 219 HA -0.01 -0.01 0.32 -0.75 4.13 3.68 3kzwE1 VAL 219 HB -0.09 -0.01 0.03 -0.04 2.12 2.02 3kzwE1 VAL 219 HG13 -0.44 0.06 0.03 -0.04 0.97 0.58 3kzwE1 VAL 219 HG23 -0.13 0.04 -0.06 -0.04 0.95 0.76 3kzwE1 SER 220 H -0.03 0.39 -0.21 -0.55 8.46 8.06 3kzwE1 SER 220 HA 0.00 0.05 0.38 -0.75 4.49 4.17 3kzwE1 SER 220 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 3kzwE1 SER 220 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 3kzwE1 GLU 221 H 0.09 0.44 -0.24 -0.55 8.60 8.35 3kzwE1 GLU 221 HA 0.07 0.13 0.72 -0.75 4.29 4.45 3kzwE1 GLU 221 HB2 0.29 0.06 0.07 -0.04 2.09 2.48 3kzwE1 GLU 221 HB3 0.23 -0.04 0.09 -0.04 1.99 2.22 3kzwE1 GLU 221 HG2 0.09 0.01 0.01 -0.04 2.34 2.41 3kzwE1 GLU 221 HG3 0.08 -0.00 -0.01 -0.04 2.34 2.37 3kzwE1 GLY 222 H 0.08 0.22 -0.47 -0.55 8.43 7.71 3kzwE1 GLY 222 HA2 0.02 0.07 0.23 -0.51 4.01 3.82 3kzwE1 GLY 222 HA3 -0.03 0.13 0.38 -0.51 4.01 3.98 3kzwE1 PHE 223 H 0.28 0.72 0.01 -0.55 8.34 8.80 3kzwE1 PHE 223 HA 0.00 0.04 0.61 -0.75 4.62 4.52 3kzwE1 PHE 223 HB2 -0.03 0.06 0.08 -0.04 3.15 3.22 3kzwE1 PHE 223 HB3 -0.02 -0.19 0.11 -0.04 3.06 2.91 3kzwE1 PHE 223 HD2 -0.03 -0.02 -0.06 -0.04 7.28 7.13 3kzwE1 PHE 223 HE2 -0.09 0.04 -0.11 -0.04 7.38 7.18 3kzwE1 PHE 223 HZ -0.62 0.05 -0.07 -0.04 7.32 6.64 3kzwE1 GLY 224 H 0.01 0.65 -0.15 -0.55 8.43 8.38 3kzwE1 GLY 224 HA2 0.03 0.04 0.15 -0.51 4.01 3.72 3kzwE1 GLY 224 HA3 0.05 0.49 0.30 -0.51 4.01 4.34 3kzwE1 LEU 225 H 0.01 0.07 -0.12 -0.55 8.37 7.78 3kzwE1 LEU 225 HA -0.11 0.11 0.40 -0.75 4.35 4.00 3kzwE1 LEU 225 HB2 -0.00 -0.02 0.03 -0.04 1.64 1.60 3kzwE1 LEU 225 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 3kzwE1 LEU 225 HG 0.02 -0.10 -0.03 -0.04 1.64 1.50 3kzwE1 LEU 225 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 3kzwE1 LEU 225 HD23 0.14 0.01 -0.19 -0.04 0.89 0.81 3kzwE1 LEU 226 H 0.07 0.11 -0.20 -0.55 8.37 7.80 3kzwE1 LEU 226 HA 0.02 0.02 0.40 -0.75 4.35 4.03 3kzwE1 LEU 226 HB2 0.10 -0.03 0.05 -0.04 1.64 1.72 3kzwE1 LEU 226 HB3 0.13 0.12 0.02 -0.04 1.64 1.86 3kzwE1 LEU 226 HG 0.02 0.03 -0.25 -0.04 1.64 1.40 3kzwE1 LEU 226 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 3kzwE1 LEU 226 HD23 -0.10 0.03 -0.12 -0.04 0.89 0.65 3kzwE1 GLN 227 H 0.04 0.50 -0.26 -0.55 8.47 8.20 3kzwE1 GLN 227 HA 0.16 0.04 0.43 -0.75 4.36 4.23 3kzwE1 GLN 227 HB2 0.05 0.00 -0.06 -0.04 2.15 2.10 3kzwE1 GLN 227 HB3 -0.00 0.12 0.04 -0.04 2.02 2.14 3kzwE1 GLN 227 HG2 0.07 -0.00 -0.30 -0.04 2.40 2.12 3kzwE1 GLN 227 HG3 0.11 -0.03 -0.03 -0.04 2.39 2.40 3kzwE1 GLN 227 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 3kzwE1 GLN 227 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 3kzwE1 ALA 228 H -0.21 0.46 -0.19 -0.55 8.40 7.91 3kzwE1 ALA 228 HA -0.34 0.05 0.34 -0.75 4.34 3.64 3kzwE1 ALA 228 HB3 -1.12 0.02 0.08 -0.04 1.41 0.35 3kzwE1 VAL 229 H -0.11 0.42 -0.26 -0.55 8.24 7.75 3kzwE1 VAL 229 HA -0.04 0.01 0.44 -0.75 4.13 3.78 3kzwE1 VAL 229 HB -0.02 0.09 0.07 -0.04 2.12 2.22 3kzwE1 VAL 229 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 3kzwE1 VAL 229 HG23 -0.03 0.05 0.02 -0.04 0.95 0.94 3kzwE1 GLY 230 H -0.01 0.41 -0.20 -0.55 8.43 8.08 3kzwE1 GLY 230 HA2 -0.02 0.11 0.48 -0.51 4.01 4.08 3kzwE1 GLY 230 HA3 -0.02 0.03 0.39 -0.51 4.01 3.90 3kzwE1 LYS 231 H -0.01 0.34 -0.17 -0.55 8.42 8.03 3kzwE1 LYS 231 HA -0.10 0.07 0.36 -0.75 4.32 3.90 3kzwE1 LYS 231 HB2 0.08 -0.04 0.06 -0.04 1.87 1.93 3kzwE1 LYS 231 HB3 0.11 0.08 0.09 -0.04 1.79 2.04 3kzwE1 LYS 231 HG2 0.00 0.16 0.09 -0.04 1.46 1.67 3kzwE1 LYS 231 HG3 0.05 -0.06 -0.16 -0.04 1.46 1.24 3kzwE1 LYS 231 HD2 0.10 0.02 -0.03 -0.04 1.69 1.73 3kzwE1 LYS 231 HD3 0.06 -0.07 -0.08 -0.04 1.68 1.56 3kzwE1 LYS 231 HE2 0.03 -0.05 0.06 -0.04 2.99 2.99 3kzwE1 LYS 231 HE3 0.12 0.09 -0.02 -0.04 2.99 3.14 3kzwE1 GLY 232 H -0.01 0.14 -0.32 -0.55 8.43 7.70 3kzwE1 GLY 232 HA2 0.01 -0.00 0.27 -0.51 4.01 3.78 3kzwE1 GLY 232 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 3kzwE1 SER 233 H -0.05 0.37 -0.39 -0.55 8.46 7.84 3kzwE1 SER 233 HA -0.06 0.08 0.72 -0.75 4.49 4.48 3kzwE1 SER 233 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 3kzwE1 SER 233 HB3 -0.04 0.24 0.07 -0.04 3.93 4.16 3kzwE1 LYS 234 H -0.17 0.11 0.11 -0.55 8.42 7.91 3kzwE1 LYS 234 HA -0.17 0.12 0.55 -0.75 4.32 4.07 3kzwE1 LYS 234 HB2 -0.22 0.01 0.12 -0.04 1.87 1.74 3kzwE1 LYS 234 HB3 -0.63 -0.02 0.09 -0.04 1.79 1.18 3kzwE1 LYS 234 HG2 -0.31 -0.01 -0.09 -0.04 1.46 1.01 3kzwE1 LYS 234 HG3 -0.16 0.01 0.09 -0.04 1.46 1.36 3kzwE1 LYS 234 HD2 -0.10 0.00 0.02 -0.04 1.69 1.57 3kzwE1 LYS 234 HD3 -0.14 -0.00 0.03 -0.04 1.68 1.52 3kzwE1 LYS 234 HE2 -0.07 0.01 0.00 -0.04 2.99 2.89 3kzwE1 LYS 234 HE3 -0.30 -0.01 -0.02 -0.04 2.99 2.62 3kzwE1 HIS 235 H -0.25 0.04 -0.12 -0.55 8.41 7.53 3kzwE1 HIS 235 HA -0.06 0.09 0.68 -0.75 4.63 4.60 3kzwE1 HIS 235 HB2 -0.03 -0.01 0.18 -0.04 3.26 3.35 3kzwE1 HIS 235 HB3 -0.02 -0.07 0.07 -0.04 3.20 3.13 3kzwE1 HIS 235 HD2 -0.04 -0.01 0.03 -0.04 6.97 6.91 3kzwE1 HIS 235 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.71 3kzwE1 LYS 236 H -0.09 0.13 0.13 -0.55 8.42 8.03 3kzwE1 LYS 236 HA -0.25 0.23 0.30 -0.75 4.32 3.84 3kzwE1 LYS 236 HB2 -0.25 -0.11 0.10 -0.04 1.87 1.57 3kzwE1 LYS 236 HB3 -1.03 0.01 0.10 -0.04 1.79 0.83 3kzwE1 LYS 236 HG2 -0.25 0.09 0.08 -0.04 1.46 1.33 3kzwE1 LYS 236 HG3 -0.51 -0.09 0.05 -0.04 1.46 0.87 3kzwE1 LYS 236 HD2 -1.01 -0.08 0.01 -0.04 1.69 0.57 3kzwE1 LYS 236 HD3 -0.38 0.14 -0.09 -0.04 1.68 1.31 3kzwE1 LYS 236 HE2 -0.17 0.04 0.04 -0.04 2.99 2.86 3kzwE1 LYS 236 HE3 -0.16 -0.12 0.03 -0.04 2.99 2.69 3kzwE1 PRO 237 HA 0.01 0.07 0.49 -0.51 4.44 4.50 3kzwE1 PRO 237 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 3kzwE1 PRO 237 HB3 0.02 -0.05 0.25 -0.04 2.02 2.20 3kzwE1 PRO 237 HG2 0.26 -0.04 -0.01 -0.04 2.03 2.20 3kzwE1 PRO 237 HG3 0.10 0.09 0.05 -0.04 2.03 2.22 3kzwE1 PRO 237 HD2 -0.46 0.07 0.14 -0.04 3.68 3.38 3kzwE1 PRO 237 HD3 -0.11 0.18 0.16 -0.04 3.65 3.83 3kzwE1 ARG 238 H 0.01 0.64 0.38 -0.55 8.46 8.94 3kzwE1 ARG 238 HA -0.03 0.23 0.75 -0.75 4.34 4.54 3kzwE1 ARG 238 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 3kzwE1 ARG 238 HB3 -0.03 0.00 -0.04 -0.04 1.80 1.69 3kzwE1 ARG 238 HG2 0.02 0.06 -0.57 -0.04 1.67 1.14 3kzwE1 ARG 238 HG3 0.01 0.02 -0.35 -0.04 1.67 1.31 3kzwE1 ARG 238 HD2 -0.01 -0.01 -0.14 -0.04 3.22 3.02 3kzwE1 ARG 238 HD3 0.02 0.08 0.11 -0.04 3.22 3.38 3kzwE1 LEU 239 H -0.14 0.48 0.29 -0.55 8.37 8.45 3kzwE1 LEU 239 HA -0.12 0.32 1.08 -0.75 4.35 4.88 3kzwE1 LEU 239 HB2 -0.46 -0.06 0.04 -0.04 1.64 1.12 3kzwE1 LEU 239 HB3 -0.41 -0.04 0.16 -0.04 1.64 1.30 3kzwE1 LEU 239 HG -0.17 0.09 -0.14 -0.04 1.64 1.38 3kzwE1 LEU 239 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3kzwE1 LEU 239 HD23 -0.76 -0.00 -0.11 -0.04 0.89 -0.03 3kzwE1 VAL 240 H -0.06 0.56 0.31 -0.55 8.24 8.49 3kzwE1 VAL 240 HA -0.06 0.28 1.11 -0.75 4.13 4.70 3kzwE1 VAL 240 HB -0.11 -0.07 0.13 -0.04 2.12 2.02 3kzwE1 VAL 240 HG13 -0.10 0.02 -0.18 -0.04 0.97 0.68 3kzwE1 VAL 240 HG23 -0.15 -0.01 -0.13 -0.04 0.95 0.62 3kzwE1 THR 241 H -0.00 0.76 0.39 -0.55 8.28 8.88 3kzwE1 THR 241 HA 0.04 0.33 1.12 -0.75 4.39 5.13 3kzwE1 THR 241 HB 0.10 -0.08 0.15 -0.04 4.32 4.45 3kzwE1 THR 241 HG23 0.10 0.01 -0.10 -0.04 1.22 1.18 3kzwE1 ILE 242 H -0.04 0.79 0.37 -0.55 8.25 8.82 3kzwE1 ILE 242 HA -0.08 0.35 1.11 -0.75 4.18 4.80 3kzwE1 ILE 242 HB -0.08 -0.11 0.14 -0.04 1.89 1.80 3kzwE1 ILE 242 HG12 -0.06 0.07 -0.17 -0.04 1.49 1.29 3kzwE1 ILE 242 HG13 -0.05 -0.10 -0.49 -0.04 1.21 0.53 3kzwE1 ILE 242 HG23 -0.29 0.02 -0.19 -0.04 0.93 0.43 3kzwE1 ILE 242 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 3kzwE1 THR 243 H -0.07 0.61 0.30 -0.55 8.28 8.57 3kzwE1 THR 243 HA -0.07 0.31 1.27 -0.75 4.39 5.15 3kzwE1 THR 243 HB -0.04 0.03 0.03 -0.04 4.32 4.30 3kzwE1 THR 243 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.98 3kzwE1 TYR 244 H 0.03 0.76 0.37 -0.55 8.29 8.90 3kzwE1 TYR 244 HA -0.08 0.16 0.79 -0.75 4.56 4.68 3kzwE1 TYR 244 HB2 -0.13 0.02 -0.04 -0.04 3.06 2.87 3kzwE1 TYR 244 HB3 -0.08 -0.04 0.14 -0.04 2.98 2.96 3kzwE1 TYR 244 HD2 -0.04 -0.05 -0.07 -0.04 7.15 6.94 3kzwE1 TYR 244 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 3kzwE1 ASN 245 H -0.27 0.27 0.04 -0.55 8.53 8.02 3kzwE1 ASN 245 HA -0.28 0.07 1.00 -0.75 4.76 4.81 3kzwE1 ASN 245 HB2 -0.15 0.02 0.15 -0.04 2.88 2.86 3kzwE1 ASN 245 HB3 -0.14 0.04 -0.02 -0.04 2.79 2.63 3kzwE1 ASN 245 HD21 -0.04 0.00 -0.04 -0.04 7.03 6.91 3kzwE1 ASN 245 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 3kzwE1 GLY 246 H -0.55 0.54 0.09 -0.55 8.43 7.96 3kzwE1 GLY 246 HA2 -0.45 0.07 0.35 -0.51 4.01 3.46 3kzwE1 GLY 246 HA3 -0.35 0.26 0.39 -0.51 4.01 3.80 3kzwE1 LYS 247 H -0.16 -0.10 -0.34 -0.55 8.42 7.27 3kzwE1 LYS 247 HA -0.07 0.27 0.89 -0.75 4.32 4.66 3kzwE1 LYS 247 HB2 -0.05 -0.03 -0.08 -0.04 1.87 1.68 3kzwE1 LYS 247 HB3 -0.05 0.07 -0.28 -0.04 1.79 1.49 3kzwE1 LYS 247 HG2 -0.07 -0.14 -0.35 -0.04 1.46 0.86 3kzwE1 LYS 247 HG3 -0.06 -0.06 -0.09 -0.04 1.46 1.22 3kzwE1 LYS 247 HD2 -0.04 -0.06 -0.09 -0.04 1.69 1.46 3kzwE1 LYS 247 HD3 -0.04 0.29 -0.05 -0.04 1.68 1.83 3kzwE1 LYS 247 HE2 -0.04 -0.14 0.03 -0.04 2.99 2.80 3kzwE1 LYS 247 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.82 3kzwE1 ASP 248 H -0.09 0.09 -0.04 -0.55 8.40 7.81 3kzwE1 ASP 248 HA -0.05 0.19 0.84 -0.75 4.63 4.86 3kzwE1 ASP 248 HB2 -0.04 0.02 -0.28 -0.04 2.71 2.37 3kzwE1 ASP 248 HB3 -0.04 -0.02 -0.21 -0.04 2.70 2.39 3kzwE1 LYS 249 H -0.04 0.16 0.10 -0.55 8.42 8.09 3kzwE1 LYS 249 HA -0.04 0.10 0.44 -0.75 4.32 4.07 3kzwE1 LYS 249 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 3kzwE1 LYS 249 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 3kzwE1 LYS 249 HG2 -0.02 0.04 -0.30 -0.04 1.46 1.14 3kzwE1 LYS 249 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 3kzwE1 LYS 249 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 3kzwE1 LYS 249 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 3kzwE1 LYS 249 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3kzwE1 LYS 249 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 3kzwE1 ASP 250 H -0.02 0.05 -0.28 -0.55 8.40 7.60 3kzwE1 ASP 250 HA -0.01 0.21 0.62 -0.75 4.63 4.69 3kzwE1 ASP 250 HB2 -0.01 -0.03 -0.25 -0.04 2.71 2.38 3kzwE1 ASP 250 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.71 3kzwE1 GLU 251 H -0.02 0.38 -0.03 -0.55 8.60 8.39 3kzwE1 GLU 251 HA -0.01 0.09 0.53 -0.75 4.29 4.15 3kzwE1 GLU 251 HB2 -0.02 -0.04 -0.13 -0.04 2.09 1.86 3kzwE1 GLU 251 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 3kzwE1 GLU 251 HG2 -0.01 0.10 -0.07 -0.04 2.34 2.32 3kzwE1 GLU 251 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.36 3kzwE1 ALA 252 H -0.00 0.07 0.09 -0.55 8.40 8.01 3kzwE1 ALA 252 HA 0.01 0.20 0.33 -0.75 4.34 4.13 3kzwE1 ALA 252 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 3kzwE1 PRO 253 HA 0.01 0.14 0.54 -0.51 4.44 4.62 3kzwE1 PRO 253 HB2 -0.02 -0.06 -0.19 -0.04 2.28 1.97 3kzwE1 PRO 253 HB3 -0.01 0.00 -0.09 -0.04 2.02 1.88 3kzwE1 PRO 253 HG2 0.01 -0.03 -0.16 -0.04 2.03 1.81 3kzwE1 PRO 253 HG3 0.03 0.03 -0.04 -0.04 2.03 2.00 3kzwE1 PRO 253 HD2 0.03 0.27 0.05 -0.04 3.68 3.99 3kzwE1 PRO 253 HD3 0.03 0.13 0.09 -0.04 3.65 3.85 3kzwE1 ILE 254 H 0.06 0.76 0.43 -0.55 8.25 8.95 3kzwE1 ILE 254 HA 0.10 0.06 0.99 -0.75 4.18 4.58 3kzwE1 ILE 254 HB 0.16 0.02 0.22 -0.04 1.89 2.25 3kzwE1 ILE 254 HG12 0.29 -0.04 0.02 -0.04 1.49 1.72 3kzwE1 ILE 254 HG13 0.12 0.03 -0.03 -0.04 1.21 1.29 3kzwE1 ILE 254 HG23 0.29 -0.01 -0.17 -0.04 0.93 0.99 3kzwE1 ILE 254 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.99 3kzwE1 ALA 255 H 0.04 0.56 0.31 -0.55 8.40 8.77 3kzwE1 ALA 255 HA -0.00 0.30 0.91 -0.75 4.34 4.79 3kzwE1 ALA 255 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 3kzwE1 LEU 256 H 0.05 0.72 0.42 -0.55 8.37 9.01 3kzwE1 LEU 256 HA 0.20 0.29 1.07 -0.75 4.35 5.15 3kzwE1 LEU 256 HB2 0.10 -0.03 0.16 -0.04 1.64 1.82 3kzwE1 LEU 256 HB3 0.23 -0.03 0.02 -0.04 1.64 1.82 3kzwE1 LEU 256 HG 0.14 0.06 -0.30 -0.04 1.64 1.49 3kzwE1 LEU 256 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 3kzwE1 LEU 256 HD23 0.30 0.02 -0.10 -0.04 0.89 1.07 3kzwE1 VAL 257 H 0.17 0.77 0.35 -0.55 8.24 8.99 3kzwE1 VAL 257 HA 0.13 0.29 1.00 -0.75 4.13 4.80 3kzwE1 VAL 257 HB 0.12 -0.10 0.03 -0.04 2.12 2.12 3kzwE1 VAL 257 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 3kzwE1 VAL 257 HG23 0.06 0.02 -0.21 -0.04 0.95 0.78 3kzwE1 GLY 258 H 0.14 0.67 0.41 -0.55 8.43 9.10 3kzwE1 GLY 258 HA2 0.23 0.21 0.94 -0.51 4.01 4.88 3kzwE1 GLY 258 HA3 0.16 0.06 0.12 -0.51 4.01 3.83 3kzwE1 LYS 259 H 0.17 0.49 0.24 -0.55 8.42 8.76 3kzwE1 LYS 259 HA 0.10 0.09 0.75 -0.75 4.32 4.51 3kzwE1 LYS 259 HB2 0.12 -0.01 0.11 -0.04 1.87 2.06 3kzwE1 LYS 259 HB3 0.12 -0.10 0.34 -0.04 1.79 2.10 3kzwE1 LYS 259 HG2 0.06 0.00 -0.07 -0.04 1.46 1.42 3kzwE1 LYS 259 HG3 0.07 0.00 0.08 -0.04 1.46 1.56 3kzwE1 LYS 259 HD2 0.08 -0.12 -0.03 -0.04 1.69 1.58 3kzwE1 LYS 259 HD3 0.08 -0.17 0.06 -0.04 1.68 1.61 3kzwE1 LYS 259 HE2 0.03 0.28 0.14 -0.04 2.99 3.39 3kzwE1 LYS 259 HE3 0.03 -0.12 0.04 -0.04 2.99 2.90 3kzwE1 GLY 260 H 0.09 0.59 0.27 -0.55 8.43 8.82 3kzwE1 GLY 260 HA2 0.07 0.14 0.80 -0.51 4.01 4.51 3kzwE1 GLY 260 HA3 0.15 0.00 0.24 -0.51 4.01 3.89 3kzwE1 ILE 261 H 0.03 0.22 -0.18 -0.55 8.25 7.77 3kzwE1 ILE 261 HA 0.01 0.18 0.81 -0.75 4.18 4.43 3kzwE1 ILE 261 HB -0.01 0.14 0.09 -0.04 1.89 2.08 3kzwE1 ILE 261 HG12 0.03 -0.07 -0.01 -0.04 1.49 1.40 3kzwE1 ILE 261 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.04 3kzwE1 ILE 261 HG23 -0.02 -0.04 -0.23 -0.04 0.93 0.60 3kzwE1 ILE 261 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 3kzwE1 THR 262 H 0.00 0.39 0.34 -0.55 8.28 8.46 3kzwE1 THR 262 HA -0.10 0.09 0.29 -0.75 4.39 3.92 3kzwE1 THR 262 HB -0.06 0.31 0.12 -0.04 4.32 4.65 3kzwE1 THR 262 HG23 -0.08 -0.03 -0.19 -0.04 1.22 0.88 3kzwE1 TYR 263 H 0.06 0.10 0.04 -0.55 8.29 7.94 3kzwE1 TYR 263 HA -0.06 0.31 0.37 -0.75 4.56 4.42 3kzwE1 TYR 263 HB2 -0.07 0.15 -0.08 -0.04 3.06 3.02 3kzwE1 TYR 263 HB3 -0.04 -0.11 -0.02 -0.04 2.98 2.76 3kzwE1 TYR 263 HD2 -0.07 0.02 -0.16 -0.04 7.15 6.89 3kzwE1 TYR 263 HE2 -0.07 -0.06 -0.06 -0.04 6.85 6.61 3kzwE1 ASP 264 H -0.71 0.39 0.10 -0.55 8.40 7.63 3kzwE1 ASP 264 HA -0.10 0.03 1.05 -0.75 4.63 4.86 3kzwE1 ASP 264 HB2 -0.12 0.02 0.01 -0.04 2.71 2.58 3kzwE1 ASP 264 HB3 -0.21 0.11 0.24 -0.04 2.70 2.80 3kzwE1 SER 265 H -0.00 0.56 0.25 -0.55 8.46 8.71 3kzwE1 SER 265 HA -0.03 0.19 0.81 -0.75 4.49 4.71 3kzwE1 SER 265 HB2 0.05 0.01 0.15 -0.04 3.95 4.12 3kzwE1 SER 265 HB3 0.19 0.02 0.12 -0.04 3.93 4.21 3kzwE1 GLY 266 H -0.05 0.05 -0.05 -0.55 8.43 7.83 3kzwE1 GLY 266 HA2 -0.04 -0.04 0.23 -0.51 4.01 3.65 3kzwE1 GLY 266 HA3 -0.04 0.27 0.61 -0.51 4.01 4.35 3kzwE1 GLY 267 H -0.03 0.04 -0.38 -0.55 8.43 7.51 3kzwE1 GLY 267 HA2 -0.05 0.09 -0.06 -0.51 4.01 3.48 3kzwE1 GLY 267 HA3 0.02 0.06 0.39 -0.51 4.01 3.96 3kzwE1 TYR 268 H 0.17 0.26 0.09 -0.55 8.29 8.26 3kzwE1 TYR 268 HA 0.00 0.09 0.41 -0.75 4.56 4.30 3kzwE1 TYR 268 HB2 0.01 0.06 0.19 -0.04 3.06 3.27 3kzwE1 TYR 268 HB3 0.00 0.00 0.05 -0.04 2.98 2.99 3kzwE1 TYR 268 HD2 0.01 0.11 0.02 -0.04 7.15 7.25 3kzwE1 TYR 268 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 3kzwE1 SER 269 H 0.07 0.04 -0.31 -0.55 8.46 7.70 3kzwE1 SER 269 HA 0.02 0.15 0.70 -0.75 4.49 4.60 3kzwE1 SER 269 HB2 -0.03 -0.03 0.16 -0.04 3.95 4.01 3kzwE1 SER 269 HB3 -0.05 0.06 0.12 -0.04 3.93 4.02 3kzwE1 ILE 270 H 0.01 0.31 -0.38 -0.55 8.25 7.64 3kzwE1 ILE 270 HA -0.03 0.11 0.12 -0.75 4.18 3.63 3kzwE1 ILE 270 HB -0.04 0.04 0.02 -0.04 1.89 1.87 3kzwE1 ILE 270 HG12 -0.02 0.24 -0.02 -0.04 1.49 1.66 3kzwE1 ILE 270 HG13 -0.03 0.03 0.10 -0.04 1.21 1.27 3kzwE1 ILE 270 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.83 3kzwE1 ILE 270 HD13 -0.04 -0.04 -0.00 -0.04 0.88 0.76 3kzwE1 LYS 271 H -0.02 0.47 0.27 -0.55 8.42 8.58 3kzwE1 LYS 271 HA -0.02 0.02 0.63 -0.75 4.32 4.20 3kzwE1 LYS 271 HB2 -0.03 0.07 0.05 -0.04 1.87 1.92 3kzwE1 LYS 271 HB3 -0.02 -0.12 -0.03 -0.04 1.79 1.58 3kzwE1 LYS 271 HG2 -0.04 -0.08 -0.02 -0.04 1.46 1.29 3kzwE1 LYS 271 HG3 -0.04 0.00 -0.09 -0.04 1.46 1.29 3kzwE1 LYS 271 HD2 -0.09 -0.07 -0.40 -0.04 1.69 1.09 3kzwE1 LYS 271 HD3 -0.08 0.04 -0.23 -0.04 1.68 1.38 3kzwE1 LYS 271 HE2 -0.11 0.09 0.02 -0.04 2.99 2.95 3kzwE1 LYS 271 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3kzwE1 THR 272 H -0.01 0.05 0.15 -0.55 8.28 7.92 3kzwE1 THR 272 HA -0.00 0.20 0.59 -0.75 4.39 4.43 3kzwE1 THR 272 HB -0.00 -0.07 0.19 -0.04 4.32 4.39 3kzwE1 THR 272 HG23 -0.00 0.04 0.06 -0.04 1.22 1.27 3kzwE1 LYS 273 H -0.00 0.16 0.16 -0.55 8.42 8.19 3kzwE1 LYS 273 HA 0.00 0.15 0.42 -0.75 4.32 4.14 3kzwE1 LYS 273 HB2 0.00 -0.07 0.20 -0.04 1.87 1.96 3kzwE1 LYS 273 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 3kzwE1 LYS 273 HG2 0.00 0.05 0.07 -0.04 1.46 1.54 3kzwE1 LYS 273 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 3kzwE1 LYS 273 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 3kzwE1 LYS 273 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 3kzwE1 LYS 273 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 3kzwE1 LYS 273 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 3kzwE1 ASN 274 H 0.00 0.08 -0.02 -0.55 8.53 8.05 3kzwE1 ASN 274 HA 0.00 0.12 0.46 -0.75 4.76 4.60 3kzwE1 ASN 274 HB2 0.00 -0.03 0.01 -0.04 2.88 2.83 3kzwE1 ASN 274 HB3 0.00 0.08 0.07 -0.04 2.79 2.90 3kzwE1 ASN 274 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 3kzwE1 ASN 274 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 3kzwE1 GLY 275 H -0.00 -0.04 -0.64 -0.55 8.43 7.20 3kzwE1 GLY 275 HA2 -0.01 0.08 0.41 -0.51 4.01 3.97 3kzwE1 GLY 275 HA3 -0.01 -0.11 0.26 -0.51 4.01 3.63 3kzwE1 MET 276 H -0.01 0.36 -0.19 -0.55 8.47 8.09 3kzwE1 MET 276 HA -0.07 0.14 0.58 -0.75 4.52 4.41 3kzwE1 MET 276 HB2 0.02 0.10 0.10 -0.04 2.15 2.34 3kzwE1 MET 276 HB3 0.09 -0.08 0.03 -0.04 2.03 2.02 3kzwE1 MET 276 HG2 -0.03 0.05 0.10 -0.04 2.63 2.71 3kzwE1 MET 276 HG3 0.00 0.06 -0.03 -0.04 2.56 2.55 3kzwE1 MET 276 HE3 0.01 0.05 0.10 -0.04 2.10 2.23 3kzwE1 ALA 277 H 0.00 0.15 -0.28 -0.55 8.40 7.72 3kzwE1 ALA 277 HA 0.01 -0.05 0.49 -0.75 4.34 4.03 3kzwE1 ALA 277 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3kzwE1 THR 278 H -0.03 0.09 0.22 -0.55 8.28 8.02 3kzwE1 THR 278 HA -0.19 0.00 0.39 -0.75 4.39 3.83 3kzwE1 THR 278 HB 0.40 -0.01 0.18 -0.04 4.32 4.85 3kzwE1 THR 278 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.21 3kzwE1 MET 279 H -0.10 0.32 -0.15 -0.55 8.47 8.00 3kzwE1 MET 279 HA -0.13 0.15 0.70 -0.75 4.52 4.49 3kzwE1 MET 279 HB2 -0.52 0.15 0.17 -0.04 2.15 1.91 3kzwE1 MET 279 HB3 -0.62 -0.27 0.26 -0.04 2.03 1.36 3kzwE1 MET 279 HG2 -0.13 0.20 -0.10 -0.04 2.63 2.56 3kzwE1 MET 279 HG3 -0.23 0.05 0.17 -0.04 2.56 2.52 3kzwE1 MET 279 HE3 -0.03 0.03 -0.00 -0.04 2.10 2.06 3kzwE1 LYS 280 H -0.23 0.05 -0.18 -0.55 8.42 7.51 3kzwE1 LYS 280 HA -0.03 0.30 0.78 -0.75 4.32 4.62 3kzwE1 LYS 280 HB2 -0.18 0.26 0.20 -0.04 1.87 2.11 3kzwE1 LYS 280 HB3 -0.10 -0.15 0.19 -0.04 1.79 1.69 3kzwE1 LYS 280 HG2 -0.69 -0.24 0.02 -0.04 1.46 0.51 3kzwE1 LYS 280 HG3 -1.03 0.16 -0.20 -0.04 1.46 0.35 3kzwE1 LYS 280 HD2 -0.30 0.39 -0.24 -0.04 1.69 1.50 3kzwE1 LYS 280 HD3 -0.26 -0.19 0.01 -0.04 1.68 1.20 3kzwE1 LYS 280 HE2 -0.53 -0.17 0.02 -0.04 2.99 2.26 3kzwE1 LYS 280 HE3 -0.63 0.05 -0.01 -0.04 2.99 2.36 3kzwE1 PHE 281 H -0.21 0.23 -0.36 -0.55 8.34 7.45 3kzwE1 PHE 281 HA -0.05 0.19 0.60 -0.75 4.62 4.60 3kzwE1 PHE 281 HB2 -0.04 0.21 0.11 -0.04 3.15 3.39 3kzwE1 PHE 281 HB3 -0.04 -0.10 0.15 -0.04 3.06 3.03 3kzwE1 PHE 281 HD2 -0.05 0.06 0.00 -0.04 7.28 7.26 3kzwE1 PHE 281 HE2 -0.06 0.00 -0.16 -0.04 7.38 7.12 3kzwE1 PHE 281 HZ -0.04 0.02 -0.00 -0.04 7.32 7.26 3kzwE1 ASP 282 H -0.03 0.39 -0.67 -0.55 8.40 7.54 3kzwE1 ASP 282 HA 0.03 0.04 0.58 -0.75 4.63 4.52 3kzwE1 ASP 282 HB2 -0.10 0.16 0.14 -0.04 2.71 2.88 3kzwE1 ASP 282 HB3 -0.06 0.16 0.02 -0.04 2.70 2.79 3kzwE1 MET 283 H 0.01 0.25 -0.51 -0.55 8.47 7.67 3kzwE1 MET 283 HA 0.01 0.19 0.91 -0.75 4.52 4.87 3kzwE1 MET 283 HB2 -0.19 -0.11 0.01 -0.04 2.15 1.82 3kzwE1 MET 283 HB3 -0.08 -0.11 -0.70 -0.04 2.03 1.10 3kzwE1 MET 283 HG2 -0.27 -0.02 -0.13 -0.04 2.63 2.17 3kzwE1 MET 283 HG3 -0.09 0.19 -0.05 -0.04 2.56 2.57 3kzwE1 MET 283 HE3 -0.45 -0.08 -0.24 -0.04 2.10 1.28 3kzwE1 CYS 284 H 0.06 0.40 -0.20 -0.55 8.50 8.21 3kzwE1 CYS 284 HA 0.04 0.11 0.40 -0.75 4.58 4.38 3kzwE1 CYS 284 HB2 0.05 0.00 0.09 -0.04 2.97 3.07 3kzwE1 CYS 284 HB3 0.03 -0.04 -0.02 -0.04 2.97 2.89 3kzwE1 GLY 285 H 0.08 0.10 -0.27 -0.55 8.43 7.79 3kzwE1 GLY 285 HA2 0.14 0.03 0.25 -0.51 4.01 3.92 3kzwE1 GLY 285 HA3 0.16 0.09 0.19 -0.51 4.01 3.95 3kzwE1 ALA 286 H 0.10 0.44 -0.27 -0.55 8.40 8.13 3kzwE1 ALA 286 HA 0.12 -0.01 0.35 -0.75 4.34 4.05 3kzwE1 ALA 286 HB3 0.21 0.03 -0.25 -0.04 1.41 1.36 3kzwE1 ALA 287 H 0.08 0.52 -0.16 -0.55 8.40 8.30 3kzwE1 ALA 287 HA 0.17 0.04 0.37 -0.75 4.34 4.16 3kzwE1 ALA 287 HB3 0.10 0.05 0.08 -0.04 1.41 1.60 3kzwE1 ASN 288 H 0.02 0.63 -0.19 -0.55 8.53 8.45 3kzwE1 ASN 288 HA -0.04 0.04 0.45 -0.75 4.76 4.45 3kzwE1 ASN 288 HB2 -0.09 0.05 0.05 -0.04 2.88 2.84 3kzwE1 ASN 288 HB3 -0.19 -0.03 -0.05 -0.04 2.79 2.48 3kzwE1 ASN 288 HD21 0.03 -0.24 -0.06 -0.04 7.03 6.72 3kzwE1 ASN 288 HD22 0.01 0.18 -0.08 -0.04 7.74 7.80 3kzwE1 VAL 289 H -0.04 0.41 -0.29 -0.55 8.24 7.76 3kzwE1 VAL 289 HA -0.18 0.01 0.48 -0.75 4.13 3.69 3kzwE1 VAL 289 HB 0.03 0.13 0.08 -0.04 2.12 2.32 3kzwE1 VAL 289 HG13 0.03 0.00 -0.20 -0.04 0.97 0.77 3kzwE1 VAL 289 HG23 0.07 0.03 -0.21 -0.04 0.95 0.79 3kzwE1 VAL 290 H 0.03 0.50 -0.17 -0.55 8.24 8.06 3kzwE1 VAL 290 HA 0.11 0.00 0.35 -0.75 4.13 3.84 3kzwE1 VAL 290 HB 0.09 0.19 0.11 -0.04 2.12 2.47 3kzwE1 VAL 290 HG13 0.18 -0.01 -0.14 -0.04 0.97 0.96 3kzwE1 VAL 290 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.85 3kzwE1 GLY 291 H 0.04 0.44 -0.24 -0.55 8.43 8.12 3kzwE1 GLY 291 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 3kzwE1 GLY 291 HA3 -0.00 0.09 0.25 -0.51 4.01 3.84 3kzwE1 ILE 292 H -0.06 0.52 -0.21 -0.55 8.25 7.95 3kzwE1 ILE 292 HA -0.05 -0.00 0.40 -0.75 4.18 3.78 3kzwE1 ILE 292 HB -0.10 0.12 0.14 -0.04 1.89 2.01 3kzwE1 ILE 292 HG12 -0.13 -0.07 0.01 -0.04 1.49 1.26 3kzwE1 ILE 292 HG13 -0.17 0.14 0.05 -0.04 1.21 1.19 3kzwE1 ILE 292 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3kzwE1 ILE 292 HD13 -0.47 -0.04 -0.18 -0.04 0.88 0.15 3kzwE1 ILE 293 H -0.00 0.58 -0.15 -0.55 8.25 8.13 3kzwE1 ILE 293 HA -0.09 0.00 0.42 -0.75 4.18 3.75 3kzwE1 ILE 293 HB -0.00 0.11 0.05 -0.04 1.89 2.01 3kzwE1 ILE 293 HG12 -0.03 -0.04 -0.09 -0.04 1.49 1.30 3kzwE1 ILE 293 HG13 -0.02 0.02 -0.02 -0.04 1.21 1.15 3kzwE1 ILE 293 HG23 -0.24 -0.01 -0.18 -0.04 0.93 0.46 3kzwE1 ILE 293 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.66 3kzwE1 GLU 294 H 0.13 0.62 -0.17 -0.55 8.60 8.63 3kzwE1 GLU 294 HA 0.28 -0.01 0.43 -0.75 4.29 4.24 3kzwE1 GLU 294 HB2 0.25 0.01 0.07 -0.04 2.09 2.38 3kzwE1 GLU 294 HB3 0.10 0.12 0.20 -0.04 1.99 2.36 3kzwE1 GLU 294 HG2 0.07 -0.01 -0.04 -0.04 2.34 2.32 3kzwE1 GLU 294 HG3 0.08 0.01 -0.29 -0.04 2.34 2.10 3kzwE1 ALA 295 H 0.01 0.54 -0.19 -0.55 8.40 8.21 3kzwE1 ALA 295 HA -0.01 0.06 0.43 -0.75 4.34 4.07 3kzwE1 ALA 295 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 3kzwE1 ALA 296 H -0.08 0.58 -0.09 -0.55 8.40 8.27 3kzwE1 ALA 296 HA -0.07 0.00 0.35 -0.75 4.34 3.86 3kzwE1 ALA 296 HB3 -0.14 0.02 0.05 -0.04 1.41 1.30 3kzwE1 SER 297 H -0.30 0.55 -0.23 -0.55 8.46 7.93 3kzwE1 SER 297 HA -0.56 0.06 0.49 -0.75 4.49 3.72 3kzwE1 SER 297 HB2 -0.12 -0.10 0.04 -0.04 3.95 3.73 3kzwE1 SER 297 HB3 -0.56 0.01 0.07 -0.04 3.93 3.40 3kzwE1 ARG 298 H -0.06 0.47 -0.12 -0.55 8.46 8.20 3kzwE1 ARG 298 HA -0.01 0.05 0.53 -0.75 4.34 4.16 3kzwE1 ARG 298 HB2 -0.01 0.14 0.16 -0.04 1.90 2.15 3kzwE1 ARG 298 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.68 3kzwE1 ARG 298 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.62 3kzwE1 ARG 298 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 3kzwE1 ARG 298 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 3kzwE1 ARG 298 HD3 0.02 0.07 -0.04 -0.04 3.22 3.23 3kzwE1 LEU 299 H -0.04 0.46 -0.25 -0.55 8.37 7.99 3kzwE1 LEU 299 HA -0.02 0.06 0.67 -0.75 4.35 4.30 3kzwE1 LEU 299 HB2 -0.02 0.06 0.03 -0.04 1.64 1.66 3kzwE1 LEU 299 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 3kzwE1 LEU 299 HG -0.02 0.17 -0.01 -0.04 1.64 1.74 3kzwE1 LEU 299 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3kzwE1 LEU 299 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 3kzwE1 GLN 300 H -0.00 0.16 -0.67 -0.55 8.47 7.41 3kzwE1 GLN 300 HA 0.14 0.05 0.33 -0.75 4.36 4.12 3kzwE1 GLN 300 HB2 0.02 0.04 -0.18 -0.04 2.15 1.99 3kzwE1 GLN 300 HB3 0.04 -0.05 0.18 -0.04 2.02 2.15 3kzwE1 GLN 300 HG2 0.06 -0.02 0.05 -0.04 2.40 2.46 3kzwE1 GLN 300 HG3 0.03 0.14 -0.09 -0.04 2.39 2.43 3kzwE1 GLN 300 HE21 0.01 -0.08 0.00 -0.04 6.97 6.86 3kzwE1 GLN 300 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 3kzwE1 LEU 301 H 0.08 0.44 -0.02 -0.55 8.37 8.32 3kzwE1 LEU 301 HA 0.03 0.13 0.41 -0.75 4.35 4.17 3kzwE1 LEU 301 HB2 0.09 -0.08 0.03 -0.04 1.64 1.64 3kzwE1 LEU 301 HB3 0.03 0.06 -0.11 -0.04 1.64 1.58 3kzwE1 LEU 301 HG -0.00 0.02 -0.06 -0.04 1.64 1.56 3kzwE1 LEU 301 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 3kzwE1 LEU 301 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.77 3kzwE1 PRO 302 HA -0.02 0.32 0.23 -0.51 4.44 4.46 3kzwE1 PRO 302 HB2 -0.03 -0.06 0.19 -0.04 2.28 2.33 3kzwE1 PRO 302 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 3kzwE1 PRO 302 HG2 -0.03 0.11 0.07 -0.04 2.03 2.13 3kzwE1 PRO 302 HG3 -0.02 -0.03 0.10 -0.04 2.03 2.03 3kzwE1 PRO 302 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 3kzwE1 PRO 302 HD3 -0.00 0.20 0.23 -0.04 3.65 4.04 3kzwE1 VAL 303 H 0.06 0.65 -0.12 -0.55 8.24 8.28 3kzwE1 VAL 303 HA -0.02 0.15 0.76 -0.75 4.13 4.27 3kzwE1 VAL 303 HB 0.04 -0.00 -0.07 -0.04 2.12 2.05 3kzwE1 VAL 303 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 3kzwE1 VAL 303 HG23 0.15 -0.02 -0.20 -0.04 0.95 0.83 3kzwE1 ASN 304 H -0.02 0.22 0.16 -0.55 8.53 8.34 3kzwE1 ASN 304 HA -0.10 0.24 1.18 -0.75 4.76 5.33 3kzwE1 ASN 304 HB2 -0.02 0.07 0.12 -0.04 2.88 3.01 3kzwE1 ASN 304 HB3 -0.04 0.06 0.07 -0.04 2.79 2.84 3kzwE1 ASN 304 HD21 -0.05 0.01 0.02 -0.04 7.03 6.96 3kzwE1 ASN 304 HD22 -0.03 0.40 0.04 -0.04 7.74 8.11 3kzwE1 ILE 305 H 0.04 0.78 0.42 -0.55 8.25 8.94 3kzwE1 ILE 305 HA 0.05 0.19 1.13 -0.75 4.18 4.80 3kzwE1 ILE 305 HB 0.16 -0.04 0.10 -0.04 1.89 2.07 3kzwE1 ILE 305 HG12 0.13 0.03 -0.10 -0.04 1.49 1.51 3kzwE1 ILE 305 HG13 0.16 -0.08 -0.59 -0.04 1.21 0.66 3kzwE1 ILE 305 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 3kzwE1 ILE 305 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.81 3kzwE1 VAL 306 H -0.03 0.57 0.23 -0.55 8.24 8.47 3kzwE1 VAL 306 HA -0.13 0.28 1.01 -0.75 4.13 4.54 3kzwE1 VAL 306 HB -0.30 0.01 0.01 -0.04 2.12 1.80 3kzwE1 VAL 306 HG13 -0.19 -0.02 -0.06 -0.04 0.97 0.66 3kzwE1 VAL 306 HG23 -0.75 -0.01 -0.12 -0.04 0.95 0.02 3kzwE1 GLY 307 H -0.08 1.00 0.39 -0.55 8.43 9.20 3kzwE1 GLY 307 HA2 0.02 0.27 1.08 -0.51 4.01 4.87 3kzwE1 GLY 307 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.84 3kzwE1 VAL 308 H 0.06 0.58 0.34 -0.55 8.24 8.67 3kzwE1 VAL 308 HA 0.08 0.32 1.12 -0.75 4.13 4.89 3kzwE1 VAL 308 HB 0.14 -0.08 0.08 -0.04 2.12 2.22 3kzwE1 VAL 308 HG13 0.25 -0.00 -0.12 -0.04 0.97 1.04 3kzwE1 VAL 308 HG23 0.15 0.02 -0.22 -0.04 0.95 0.87 3kzwE1 LEU 309 H 0.02 0.69 0.32 -0.55 8.37 8.86 3kzwE1 LEU 309 HA 0.08 0.20 1.09 -0.75 4.35 4.96 3kzwE1 LEU 309 HB2 -0.04 -0.08 0.15 -0.04 1.64 1.62 3kzwE1 LEU 309 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 3kzwE1 LEU 309 HG -0.02 0.08 -0.21 -0.04 1.64 1.45 3kzwE1 LEU 309 HD13 -0.16 -0.00 -0.12 -0.04 0.93 0.60 3kzwE1 LEU 309 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.76 3kzwE1 ALA 310 H 0.08 0.44 0.25 -0.55 8.40 8.63 3kzwE1 ALA 310 HA 0.01 0.19 0.98 -0.75 4.34 4.76 3kzwE1 ALA 310 HB3 0.07 -0.03 0.07 -0.04 1.41 1.47 3kzwE1 CYS 311 H 0.01 0.75 0.36 -0.55 8.50 9.08 3kzwE1 CYS 311 HA 0.08 0.30 0.93 -0.75 4.58 5.14 3kzwE1 CYS 311 HB2 0.06 -0.07 0.19 -0.04 2.97 3.12 3kzwE1 CYS 311 HB3 0.16 0.03 0.11 -0.04 2.97 3.23 3kzwE1 ALA 312 H 0.04 0.47 0.33 -0.55 8.40 8.69 3kzwE1 ALA 312 HA 0.02 0.12 0.59 -0.75 4.34 4.32 3kzwE1 ALA 312 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 3kzwE1 GLU 313 H 0.01 0.31 0.18 -0.55 8.60 8.56 3kzwE1 GLU 313 HA 0.05 0.09 0.99 -0.75 4.29 4.66 3kzwE1 GLU 313 HB2 0.05 0.01 0.04 -0.04 2.09 2.16 3kzwE1 GLU 313 HB3 0.05 -0.00 0.17 -0.04 1.99 2.17 3kzwE1 GLU 313 HG2 0.11 0.01 -0.13 -0.04 2.34 2.29 3kzwE1 GLU 313 HG3 0.11 -0.02 0.07 -0.04 2.34 2.45 3kzwE1 ASN 314 H 0.03 0.60 0.28 -0.55 8.53 8.89 3kzwE1 ASN 314 HA 0.01 0.27 0.65 -0.75 4.76 4.94 3kzwE1 ASN 314 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 3kzwE1 ASN 314 HB3 -0.02 -0.24 0.39 -0.04 2.79 2.89 3kzwE1 ASN 314 HD21 -0.01 0.43 -0.18 -0.04 7.03 7.23 3kzwE1 ASN 314 HD22 -0.03 -0.09 0.03 -0.04 7.74 7.61 3kzwE1 MET 315 H 0.00 0.30 0.24 -0.55 8.47 8.47 3kzwE1 MET 315 HA 0.00 0.11 0.85 -0.75 4.52 4.73 3kzwE1 MET 315 HB2 -0.02 0.05 -0.43 -0.04 2.15 1.71 3kzwE1 MET 315 HB3 -0.03 0.07 -0.03 -0.04 2.03 2.01 3kzwE1 MET 315 HG2 0.05 -0.10 -0.70 -0.04 2.63 1.84 3kzwE1 MET 315 HG3 0.01 -0.04 -0.15 -0.04 2.56 2.34 3kzwE1 MET 315 HE3 0.17 -0.00 -0.10 -0.04 2.10 2.12 3kzwE1 ILE 316 H -0.08 0.19 0.13 -0.55 8.25 7.95 3kzwE1 ILE 316 HA -0.20 0.11 0.90 -0.75 4.18 4.24 3kzwE1 ILE 316 HB -0.19 0.00 0.09 -0.04 1.89 1.76 3kzwE1 ILE 316 HG12 -0.47 -0.05 -0.46 -0.04 1.49 0.46 3kzwE1 ILE 316 HG13 -0.17 -0.16 -0.27 -0.04 1.21 0.57 3kzwE1 ILE 316 HG23 -0.68 0.01 -0.13 -0.04 0.93 0.09 3kzwE1 ILE 316 HD13 -0.20 0.07 -0.11 -0.04 0.88 0.60 3kzwE1 ASN 317 H 0.00 0.18 0.22 -0.55 8.53 8.38 3kzwE1 ASN 317 HA -0.01 0.14 0.31 -0.75 4.76 4.45 3kzwE1 ASN 317 HB2 -0.00 -0.05 0.23 -0.04 2.88 3.01 3kzwE1 ASN 317 HB3 -0.02 0.28 -0.06 -0.04 2.79 2.95 3kzwE1 ASN 317 HD21 0.01 0.11 -0.09 -0.04 7.03 7.01 3kzwE1 ASN 317 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 3kzwE1 GLU 318 H 0.04 0.20 0.14 -0.55 8.60 8.42 3kzwE1 GLU 318 HA 0.09 0.09 0.34 -0.75 4.29 4.06 3kzwE1 GLU 318 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 3kzwE1 GLU 318 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 3kzwE1 GLU 318 HG2 0.03 -0.05 0.07 -0.04 2.34 2.34 3kzwE1 GLU 318 HG3 0.04 0.06 -0.18 -0.04 2.34 2.22 3kzwE1 ALA 319 H 0.07 -0.04 -0.46 -0.55 8.40 7.42 3kzwE1 ALA 319 HA 0.07 0.25 0.84 -0.75 4.34 4.75 3kzwE1 ALA 319 HB3 0.06 0.01 -0.05 -0.04 1.41 1.38 3kzwE1 SER 320 H 0.16 0.15 -0.09 -0.55 8.46 8.14 3kzwE1 SER 320 HA 0.09 0.09 0.46 -0.75 4.49 4.38 3kzwE1 SER 320 HB2 0.10 0.06 0.25 -0.04 3.95 4.32 3kzwE1 SER 320 HB3 0.06 -0.05 0.14 -0.04 3.93 4.04 3kzwE1 MET 321 H 0.11 0.13 0.20 -0.55 8.47 8.36 3kzwE1 MET 321 HA 0.24 0.09 0.41 -0.75 4.52 4.50 3kzwE1 MET 321 HB2 0.27 -0.04 0.01 -0.04 2.15 2.35 3kzwE1 MET 321 HB3 0.08 0.16 0.10 -0.04 2.03 2.33 3kzwE1 MET 321 HG2 0.06 0.07 0.13 -0.04 2.63 2.85 3kzwE1 MET 321 HG3 0.11 -0.12 -0.10 -0.04 2.56 2.41 3kzwE1 MET 321 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 3kzwE1 LYS 322 H 0.13 0.19 0.19 -0.55 8.42 8.38 3kzwE1 LYS 322 HA 0.04 0.10 0.84 -0.75 4.32 4.55 3kzwE1 LYS 322 HB2 -0.07 0.02 -0.07 -0.04 1.87 1.71 3kzwE1 LYS 322 HB3 -0.18 0.03 0.07 -0.04 1.79 1.67 3kzwE1 LYS 322 HG2 -0.29 0.05 -0.23 -0.04 1.46 0.95 3kzwE1 LYS 322 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.29 3kzwE1 LYS 322 HD2 -0.21 -0.01 -0.03 -0.04 1.69 1.40 3kzwE1 LYS 322 HD3 -0.14 0.05 -0.05 -0.04 1.68 1.49 3kzwE1 LYS 322 HE2 -0.06 -0.03 -0.06 -0.04 2.99 2.79 3kzwE1 LYS 322 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 3kzwE1 PRO 323 HA 0.01 0.18 0.50 -0.51 4.44 4.62 3kzwE1 PRO 323 HB2 -0.02 0.04 0.04 -0.04 2.28 2.31 3kzwE1 PRO 323 HB3 -0.01 0.14 0.06 -0.04 2.02 2.18 3kzwE1 PRO 323 HG2 0.00 0.09 0.01 -0.04 2.03 2.09 3kzwE1 PRO 323 HG3 0.00 -0.10 -0.11 -0.04 2.03 1.78 3kzwE1 PRO 323 HD2 -0.02 0.17 0.17 -0.04 3.68 3.96 3kzwE1 PRO 323 HD3 0.06 0.01 0.05 -0.04 3.65 3.73 3kzwE1 ASP 324 H 0.00 0.61 0.36 -0.55 8.40 8.82 3kzwE1 ASP 324 HA -0.02 -0.06 0.33 -0.75 4.63 4.13 3kzwE1 ASP 324 HB2 -0.04 0.31 0.47 -0.04 2.71 3.41 3kzwE1 ASP 324 HB3 -0.04 -0.05 0.11 -0.04 2.70 2.68 3kzwE1 ASP 325 H -0.04 0.41 -0.19 -0.55 8.40 8.03 3kzwE1 ASP 325 HA -0.21 0.06 0.48 -0.75 4.63 4.21 3kzwE1 ASP 325 HB2 0.03 0.12 0.21 -0.04 2.71 3.03 3kzwE1 ASP 325 HB3 -0.71 -0.01 -0.05 -0.04 2.70 1.89 3kzwE1 VAL 326 H -0.39 0.22 0.21 -0.55 8.24 7.73 3kzwE1 VAL 326 HA -0.15 0.29 1.05 -0.75 4.13 4.56 3kzwE1 VAL 326 HB -0.13 0.01 0.10 -0.04 2.12 2.05 3kzwE1 VAL 326 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 3kzwE1 VAL 326 HG23 -0.06 0.03 -0.14 -0.04 0.95 0.73 3kzwE1 PHE 327 H 0.07 0.57 0.29 -0.55 8.34 8.72 3kzwE1 PHE 327 HA 0.03 0.23 0.90 -0.75 4.62 5.03 3kzwE1 PHE 327 HB2 0.05 -0.05 -0.10 -0.04 3.15 3.01 3kzwE1 PHE 327 HB3 0.04 0.02 -0.09 -0.04 3.06 2.99 3kzwE1 PHE 327 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 3kzwE1 PHE 327 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 3kzwE1 PHE 327 HZ 0.03 0.00 -0.03 -0.04 7.32 7.29 3kzwE1 THR 328 H 0.19 0.20 0.11 -0.55 8.28 8.23 3kzwE1 THR 328 HA 0.08 0.21 0.88 -0.75 4.39 4.81 3kzwE1 THR 328 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 3kzwE1 THR 328 HG23 0.01 0.08 -0.15 -0.04 1.22 1.12 3kzwE1 ALA 329 H 0.07 0.76 0.20 -0.55 8.40 8.88 3kzwE1 ALA 329 HA 0.01 -0.13 0.49 -0.75 4.34 3.96 3kzwE1 ALA 329 HB3 0.07 -0.01 0.09 -0.04 1.41 1.51 3kzwE1 LEU 330 H -0.12 0.00 0.22 -0.55 8.37 7.92 3kzwE1 LEU 330 HA -0.19 0.40 0.62 -0.75 4.35 4.42 3kzwE1 LEU 330 HB2 -0.34 -0.16 0.19 -0.04 1.64 1.29 3kzwE1 LEU 330 HB3 -0.15 -0.04 0.11 -0.04 1.64 1.53 3kzwE1 LEU 330 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 3kzwE1 LEU 330 HD13 -0.71 0.00 -0.12 -0.04 0.93 0.07 3kzwE1 LEU 330 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 3kzwE1 SER 331 H -0.34 -0.07 -0.19 -0.55 8.46 7.31 3kzwE1 SER 331 HA -1.65 0.19 0.43 -0.75 4.49 2.71 3kzwE1 SER 331 HB2 -0.50 0.10 0.07 -0.04 3.95 3.58 3kzwE1 SER 331 HB3 -0.56 0.03 0.07 -0.04 3.93 3.43 3kzwE1 GLY 332 H -0.15 0.29 -0.58 -0.55 8.43 7.44 3kzwE1 GLY 332 HA2 -0.05 0.08 0.23 -0.51 4.01 3.76 3kzwE1 GLY 332 HA3 -0.07 0.18 0.69 -0.51 4.01 4.30 3kzwE1 GLU 333 H -0.07 -0.04 -0.31 -0.55 8.60 7.64 3kzwE1 GLU 333 HA -0.02 0.14 0.59 -0.75 4.29 4.25 3kzwE1 GLU 333 HB2 0.01 -0.11 -0.02 -0.04 2.09 1.93 3kzwE1 GLU 333 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.96 3kzwE1 GLU 333 HG2 -0.05 0.05 -0.03 -0.04 2.34 2.26 3kzwE1 GLU 333 HG3 -0.08 0.04 -0.15 -0.04 2.34 2.11 3kzwE1 THR 334 H 0.01 0.13 0.23 -0.55 8.28 8.11 3kzwE1 THR 334 HA 0.06 0.32 0.94 -0.75 4.39 4.96 3kzwE1 THR 334 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 3kzwE1 THR 334 HG23 0.01 0.04 -0.05 -0.04 1.22 1.19 3kzwE1 VAL 335 H 0.12 0.74 0.34 -0.55 8.24 8.89 3kzwE1 VAL 335 HA 0.16 0.24 0.94 -0.75 4.13 4.72 3kzwE1 VAL 335 HB 0.25 -0.06 0.01 -0.04 2.12 2.27 3kzwE1 VAL 335 HG13 0.34 -0.01 -0.36 -0.04 0.97 0.90 3kzwE1 VAL 335 HG23 0.26 0.01 -0.28 -0.04 0.95 0.91 3kzwE1 GLU 336 H 0.11 0.77 0.31 -0.55 8.60 9.25 3kzwE1 GLU 336 HA 0.02 0.29 0.92 -0.75 4.29 4.77 3kzwE1 GLU 336 HB2 0.03 -0.07 0.08 -0.04 2.09 2.09 3kzwE1 GLU 336 HB3 0.07 -0.01 0.20 -0.04 1.99 2.20 3kzwE1 GLU 336 HG2 0.03 -0.07 -0.36 -0.04 2.34 1.90 3kzwE1 GLU 336 HG3 -0.00 0.17 -0.13 -0.04 2.34 2.34 3kzwE1 VAL 337 H 0.05 0.90 0.23 -0.55 8.24 8.87 3kzwE1 VAL 337 HA 0.08 0.00 0.76 -0.75 4.13 4.22 3kzwE1 VAL 337 HB 0.16 0.12 0.11 -0.04 2.12 2.47 3kzwE1 VAL 337 HG13 0.08 -0.01 -0.37 -0.04 0.97 0.62 3kzwE1 VAL 337 HG23 0.27 0.03 -0.15 -0.04 0.95 1.05 3kzwE1 MET 338 H 0.04 0.11 0.14 -0.55 8.47 8.21 3kzwE1 MET 338 HA 0.01 0.12 0.93 -0.75 4.52 4.83 3kzwE1 MET 338 HB2 0.07 -0.02 0.04 -0.04 2.15 2.21 3kzwE1 MET 338 HB3 0.05 0.04 0.06 -0.04 2.03 2.14 3kzwE1 MET 338 HG2 0.05 -0.02 -0.19 -0.04 2.63 2.43 3kzwE1 MET 338 HG3 0.05 0.08 -0.00 -0.04 2.56 2.64 3kzwE1 MET 338 HE3 0.01 0.01 0.01 -0.04 2.10 2.10 3kzwE1 ASN 339 H -0.03 0.11 -0.07 -0.55 8.53 7.99 3kzwE1 ASN 339 HA -0.12 0.17 0.66 -0.75 4.76 4.72 3kzwE1 ASN 339 HB2 -0.63 0.14 -0.20 -0.04 2.88 2.15 3kzwE1 ASN 339 HB3 -0.39 -0.02 0.04 -0.04 2.79 2.37 3kzwE1 ASN 339 HD21 -0.29 0.06 -0.05 -0.04 7.03 6.71 3kzwE1 ASN 339 HD22 -1.34 0.02 -0.04 -0.04 7.74 6.34 3kzwE1 THR 340 H -0.02 0.23 0.03 -0.55 8.28 7.97 3kzwE1 THR 340 HA 0.01 0.10 0.30 -0.75 4.39 4.05 3kzwE1 THR 340 HB 0.04 0.03 0.03 -0.04 4.32 4.39 3kzwE1 THR 340 HG23 0.09 0.07 -0.26 -0.04 1.22 1.08 3kzwE1 ASP 341 H -0.07 0.01 -0.24 -0.55 8.40 7.55 3kzwE1 ASP 341 HA -0.04 0.09 0.66 -0.75 4.63 4.59 3kzwE1 ASP 341 HB2 -0.05 0.31 0.14 -0.04 2.71 3.07 3kzwE1 ASP 341 HB3 -0.08 -0.07 0.00 -0.04 2.70 2.51 3kzwE1 ALA 342 H -0.08 0.29 -0.48 -0.55 8.40 7.58 3kzwE1 ALA 342 HA -0.02 0.10 0.76 -0.75 4.34 4.43 3kzwE1 ALA 342 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 3kzwE1 GLU 343 H -0.02 0.36 -0.57 -0.55 8.60 7.82 3kzwE1 GLU 343 HA -0.02 0.12 0.40 -0.75 4.29 4.03 3kzwE1 GLU 343 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 3kzwE1 GLU 343 HB3 -0.01 0.32 0.04 -0.04 1.99 2.29 3kzwE1 GLU 343 HG2 -0.00 -0.05 -0.30 -0.04 2.34 1.95 3kzwE1 GLU 343 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.26 3kzwE1 GLY 344 H -0.00 0.19 -0.09 -0.55 8.43 7.98 3kzwE1 GLY 344 HA2 0.03 0.09 0.31 -0.51 4.01 3.94 3kzwE1 GLY 344 HA3 0.04 0.11 0.27 -0.51 4.01 3.91 3kzwE1 ARG 345 H -0.01 0.16 -0.20 -0.55 8.46 7.86 3kzwE1 ARG 345 HA 0.07 0.05 0.32 -0.75 4.34 4.02 3kzwE1 ARG 345 HB2 0.10 0.07 0.00 -0.04 1.90 2.03 3kzwE1 ARG 345 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 3kzwE1 ARG 345 HG2 -0.15 0.02 -0.05 -0.04 1.67 1.45 3kzwE1 ARG 345 HG3 -0.59 0.03 -0.17 -0.04 1.67 0.90 3kzwE1 ARG 345 HD2 -0.30 0.32 0.14 -0.04 3.22 3.34 3kzwE1 ARG 345 HD3 -0.24 -0.03 0.03 -0.04 3.22 2.93 3kzwE1 LEU 346 H -0.01 0.20 -0.61 -0.55 8.37 7.40 3kzwE1 LEU 346 HA 0.15 0.08 0.42 -0.75 4.35 4.25 3kzwE1 LEU 346 HB2 0.00 0.21 0.09 -0.04 1.64 1.90 3kzwE1 LEU 346 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.49 3kzwE1 LEU 346 HG -0.07 0.09 0.00 -0.04 1.64 1.62 3kzwE1 LEU 346 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3kzwE1 LEU 346 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 3kzwE1 VAL 347 H 0.03 0.46 -0.04 -0.55 8.24 8.14 3kzwE1 VAL 347 HA 0.04 -0.02 0.35 -0.75 4.13 3.75 3kzwE1 VAL 347 HB 0.05 -0.02 -0.00 -0.04 2.12 2.10 3kzwE1 VAL 347 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 3kzwE1 VAL 347 HG23 0.05 0.03 0.02 -0.04 0.95 1.01 3kzwE1 LEU 348 H 0.06 0.51 -0.20 -0.55 8.37 8.19 3kzwE1 LEU 348 HA 0.09 0.05 0.41 -0.75 4.35 4.15 3kzwE1 LEU 348 HB2 0.08 0.05 0.02 -0.04 1.64 1.75 3kzwE1 LEU 348 HB3 0.10 0.01 -0.11 -0.04 1.64 1.60 3kzwE1 LEU 348 HG 0.10 0.04 -0.05 -0.04 1.64 1.69 3kzwE1 LEU 348 HD13 0.13 -0.04 -0.24 -0.04 0.93 0.74 3kzwE1 LEU 348 HD23 0.15 -0.00 -0.22 -0.04 0.89 0.78 3kzwE1 ALA 349 H -0.03 0.38 -0.37 -0.55 8.40 7.84 3kzwE1 ALA 349 HA -0.34 0.11 0.40 -0.75 4.34 3.76 3kzwE1 ALA 349 HB3 -0.97 0.06 0.10 -0.04 1.41 0.57 3kzwE1 ASP 350 H -0.08 0.33 -0.18 -0.55 8.40 7.91 3kzwE1 ASP 350 HA -0.02 0.00 0.52 -0.75 4.63 4.38 3kzwE1 ASP 350 HB2 0.10 0.11 0.12 -0.04 2.71 3.00 3kzwE1 ASP 350 HB3 0.30 0.08 -0.02 -0.04 2.70 3.02 3kzwE1 ALA 351 H 0.11 0.35 -0.29 -0.55 8.40 8.02 3kzwE1 ALA 351 HA 0.30 0.05 0.39 -0.75 4.34 4.33 3kzwE1 ALA 351 HB3 0.14 0.01 0.01 -0.04 1.41 1.53 3kzwE1 VAL 352 H 0.13 0.78 -0.07 -0.55 8.24 8.53 3kzwE1 VAL 352 HA 0.10 0.01 0.36 -0.75 4.13 3.85 3kzwE1 VAL 352 HB 0.18 0.07 0.06 -0.04 2.12 2.39 3kzwE1 VAL 352 HG13 0.20 0.04 -0.38 -0.04 0.97 0.79 3kzwE1 VAL 352 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.97 3kzwE1 PHE 353 H 0.28 0.41 -0.17 -0.55 8.34 8.30 3kzwE1 PHE 353 HA 0.10 0.23 0.43 -0.75 4.62 4.63 3kzwE1 PHE 353 HB2 0.20 0.02 0.15 -0.04 3.15 3.48 3kzwE1 PHE 353 HB3 0.06 -0.03 0.08 -0.04 3.06 3.13 3kzwE1 PHE 353 HD2 0.06 0.08 -0.11 -0.04 7.28 7.27 3kzwE1 PHE 353 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.31 3kzwE1 PHE 353 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 3kzwE1 TYR 354 H 0.36 0.36 -0.30 -0.55 8.29 8.17 3kzwE1 TYR 354 HA 0.06 0.06 0.46 -0.75 4.56 4.38 3kzwE1 TYR 354 HB2 0.26 -0.01 0.08 -0.04 3.06 3.35 3kzwE1 TYR 354 HB3 0.26 0.06 0.11 -0.04 2.98 3.38 3kzwE1 TYR 354 HD2 0.21 0.02 -0.09 -0.04 7.15 7.25 3kzwE1 TYR 354 HE2 0.20 -0.00 -0.09 -0.04 6.85 6.92 3kzwE1 ALA 355 H 0.19 0.50 -0.21 -0.55 8.40 8.33 3kzwE1 ALA 355 HA 0.06 0.01 0.38 -0.75 4.34 4.03 3kzwE1 ALA 355 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 3kzwE1 ASN 356 H -0.05 0.44 -0.34 -0.55 8.53 8.04 3kzwE1 ASN 356 HA -0.05 0.04 0.38 -0.75 4.76 4.37 3kzwE1 ASN 356 HB2 -0.08 0.11 0.12 -0.04 2.88 3.00 3kzwE1 ASN 356 HB3 -0.26 0.07 0.03 -0.04 2.79 2.59 3kzwE1 ASN 356 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.95 3kzwE1 ASN 356 HD22 -0.13 -0.01 -0.06 -0.04 7.74 7.50 3kzwE1 GLN 357 H -0.20 0.33 -0.47 -0.55 8.47 7.58 3kzwE1 GLN 357 HA -0.22 0.03 0.46 -0.75 4.36 3.88 3kzwE1 GLN 357 HB2 -0.46 0.09 0.03 -0.04 2.15 1.77 3kzwE1 GLN 357 HB3 -0.28 -0.07 0.06 -0.04 2.02 1.68 3kzwE1 GLN 357 HG2 -0.32 0.19 0.14 -0.04 2.40 2.37 3kzwE1 GLN 357 HG3 -0.19 -0.06 0.11 -0.04 2.39 2.21 3kzwE1 GLN 357 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 3kzwE1 GLN 357 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.66 3kzwE1 TYR 358 H 0.03 0.35 -0.34 -0.55 8.29 7.78 3kzwE1 TYR 358 HA -0.10 0.04 0.45 -0.75 4.56 4.19 3kzwE1 TYR 358 HB2 -0.11 0.24 0.04 -0.04 3.06 3.19 3kzwE1 TYR 358 HB3 -0.07 -0.05 0.02 -0.04 2.98 2.84 3kzwE1 TYR 358 HD2 -0.19 0.08 0.02 -0.04 7.15 7.03 3kzwE1 TYR 358 HE2 -0.40 -0.03 -0.08 -0.04 6.85 6.30 3kzwE1 GLN 359 H -0.04 0.31 -0.78 -0.55 8.47 7.41 3kzwE1 GLN 359 HA -0.03 0.10 0.31 -0.75 4.36 3.98 3kzwE1 GLN 359 HB2 -0.02 0.05 -0.06 -0.04 2.15 2.08 3kzwE1 GLN 359 HB3 -0.02 -0.08 0.12 -0.04 2.02 2.01 3kzwE1 GLN 359 HG2 -0.05 -0.02 0.03 -0.04 2.40 2.32 3kzwE1 GLN 359 HG3 -0.07 0.16 -0.11 -0.04 2.39 2.32 3kzwE1 GLN 359 HE21 -0.05 -0.09 -0.02 -0.04 6.97 6.77 3kzwE1 GLN 359 HE22 -0.07 0.14 -0.02 -0.04 7.69 7.69 3kzwE1 PRO 360 HA 0.02 0.19 0.50 -0.51 4.44 4.65 3kzwE1 PRO 360 HB2 0.01 -0.04 -0.09 -0.04 2.28 2.12 3kzwE1 PRO 360 HB3 0.01 -0.00 -0.08 -0.04 2.02 1.91 3kzwE1 PRO 360 HG2 -0.02 -0.04 -0.18 -0.04 2.03 1.75 3kzwE1 PRO 360 HG3 0.01 0.15 -0.12 -0.04 2.03 2.03 3kzwE1 PRO 360 HD2 -0.02 0.07 0.08 -0.04 3.68 3.76 3kzwE1 PRO 360 HD3 -0.01 0.07 0.09 -0.04 3.65 3.76 3kzwE1 SER 361 H 0.04 0.46 0.17 -0.55 8.46 8.58 3kzwE1 SER 361 HA 0.03 0.09 0.63 -0.75 4.49 4.48 3kzwE1 SER 361 HB2 0.06 -0.08 0.08 -0.04 3.95 3.98 3kzwE1 SER 361 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 3kzwE1 VAL 362 H 0.06 0.20 0.08 -0.55 8.24 8.04 3kzwE1 VAL 362 HA 0.02 0.30 0.57 -0.75 4.13 4.27 3kzwE1 VAL 362 HB 0.11 0.04 -0.18 -0.04 2.12 2.05 3kzwE1 VAL 362 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.99 3kzwE1 VAL 362 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.70 3kzwE1 ILE 363 H -0.06 0.81 0.30 -0.55 8.25 8.75 3kzwE1 ILE 363 HA -0.07 0.22 1.02 -0.75 4.18 4.59 3kzwE1 ILE 363 HB -0.45 0.01 0.08 -0.04 1.89 1.50 3kzwE1 ILE 363 HG12 -0.08 -0.01 -0.12 -0.04 1.49 1.24 3kzwE1 ILE 363 HG13 -0.08 0.01 -0.35 -0.04 1.21 0.75 3kzwE1 ILE 363 HG23 -0.34 -0.04 -0.21 -0.04 0.93 0.30 3kzwE1 ILE 363 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 3kzwE1 MET 364 H -0.01 0.81 0.29 -0.55 8.47 9.01 3kzwE1 MET 364 HA -0.09 0.27 1.06 -0.75 4.52 5.01 3kzwE1 MET 364 HB2 0.12 0.05 0.15 -0.04 2.15 2.43 3kzwE1 MET 364 HB3 -0.10 -0.02 -0.01 -0.04 2.03 1.85 3kzwE1 MET 364 HG2 -0.08 -0.04 -0.04 -0.04 2.63 2.44 3kzwE1 MET 364 HG3 -0.08 -0.02 -0.39 -0.04 2.56 2.04 3kzwE1 MET 364 HE3 -1.11 -0.01 -0.15 -0.04 2.10 0.80 3kzwE1 ASP 365 H -0.03 0.49 0.32 -0.55 8.40 8.63 3kzwE1 ASP 365 HA 0.11 0.40 1.18 -0.75 4.63 5.56 3kzwE1 ASP 365 HB2 0.19 -0.02 -0.03 -0.04 2.71 2.80 3kzwE1 ASP 365 HB3 0.17 0.02 -0.09 -0.04 2.70 2.77 3kzwE1 PHE 366 H 0.31 0.66 0.36 -0.55 8.34 9.12 3kzwE1 PHE 366 HA 0.19 0.18 0.99 -0.75 4.62 5.23 3kzwE1 PHE 366 HB2 0.09 0.06 0.16 -0.04 3.15 3.43 3kzwE1 PHE 366 HB3 0.08 -0.02 0.02 -0.04 3.06 3.10 3kzwE1 PHE 366 HD2 0.01 0.06 -0.11 -0.04 7.28 7.19 3kzwE1 PHE 366 HE2 -0.27 0.01 -0.13 -0.04 7.38 6.96 3kzwE1 PHE 366 HZ -0.07 0.00 -0.14 -0.04 7.32 7.07 3kzwE1 ALA 367 H 0.19 0.60 0.33 -0.55 8.40 8.97 3kzwE1 ALA 367 HA 0.16 0.07 0.80 -0.75 4.34 4.61 3kzwE1 ALA 367 HB3 0.19 0.02 -0.15 -0.04 1.41 1.44 3kzwE1 THR 368 H 0.09 0.27 0.08 -0.55 8.28 8.17 3kzwE1 THR 368 HA 0.07 -0.03 0.62 -0.75 4.39 4.29 3kzwE1 THR 368 HB 0.04 0.09 0.08 -0.04 4.32 4.50 3kzwE1 THR 368 HG23 0.05 0.07 -0.13 -0.04 1.22 1.17 3kzwE1 LEU 369 H 0.10 0.11 -0.10 -0.55 8.37 7.94 3kzwE1 LEU 369 HA 0.07 0.17 0.49 -0.75 4.35 4.33 3kzwE1 LEU 369 HB2 0.17 -0.03 0.11 -0.04 1.64 1.85 3kzwE1 LEU 369 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.66 3kzwE1 LEU 369 HG 0.25 0.03 -0.17 -0.04 1.64 1.71 3kzwE1 LEU 369 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 3kzwE1 LEU 369 HD23 0.08 0.01 -0.19 -0.04 0.89 0.75 3kzwE1 THR 370 H 0.09 0.06 0.14 -0.55 8.28 8.02 3kzwE1 THR 370 HA 0.05 0.29 0.62 -0.75 4.39 4.60 3kzwE1 THR 370 HB 0.10 -0.19 0.05 -0.04 4.32 4.24 3kzwE1 THR 370 HG23 0.06 -0.09 -0.08 -0.04 1.22 1.07 3kzwE1 GLY 371 H 0.04 0.26 0.20 -0.55 8.43 8.38 3kzwE1 GLY 371 HA2 0.03 0.21 0.61 -0.51 4.01 4.35 3kzwE1 GLY 371 HA3 0.02 0.15 0.34 -0.51 4.01 4.02 3kzwE1 ALA 372 H 0.05 0.07 -0.06 -0.55 8.40 7.91 3kzwE1 ALA 372 HA 0.04 0.18 0.40 -0.75 4.34 4.20 3kzwE1 ALA 372 HB3 0.05 0.01 0.07 -0.04 1.41 1.51 3kzwE1 ALA 373 H 0.08 0.07 -0.39 -0.55 8.40 7.62 3kzwE1 ALA 373 HA 0.10 0.08 0.51 -0.75 4.34 4.27 3kzwE1 ALA 373 HB3 0.12 0.05 0.09 -0.04 1.41 1.63 3kzwE1 ILE 374 H 0.04 0.20 -0.28 -0.55 8.25 7.65 3kzwE1 ILE 374 HA 0.01 0.27 0.42 -0.75 4.18 4.13 3kzwE1 ILE 374 HB 0.01 0.12 0.11 -0.04 1.89 2.09 3kzwE1 ILE 374 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.41 3kzwE1 ILE 374 HG13 0.02 -0.13 -0.02 -0.04 1.21 1.04 3kzwE1 ILE 374 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.68 3kzwE1 ILE 374 HD13 0.00 0.02 -0.16 -0.04 0.88 0.70 3kzwE1 VAL 375 H 0.03 0.31 -0.11 -0.55 8.24 7.91 3kzwE1 VAL 375 HA 0.01 0.07 0.38 -0.75 4.13 3.84 3kzwE1 VAL 375 HB 0.02 -0.01 0.12 -0.04 2.12 2.22 3kzwE1 VAL 375 HG13 0.01 0.00 -0.04 -0.04 0.97 0.91 3kzwE1 VAL 375 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 3kzwE1 ALA 376 H 0.03 0.26 -0.38 -0.55 8.40 7.76 3kzwE1 ALA 376 HA 0.01 0.02 0.43 -0.75 4.34 4.05 3kzwE1 ALA 376 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3kzwE1 LEU 377 H 0.02 0.45 -0.00 -0.55 8.37 8.29 3kzwE1 LEU 377 HA -0.03 0.17 0.72 -0.75 4.35 4.46 3kzwE1 LEU 377 HB2 0.04 0.15 -0.04 -0.04 1.64 1.74 3kzwE1 LEU 377 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 3kzwE1 LEU 377 HG 0.02 -0.12 -0.14 -0.04 1.64 1.36 3kzwE1 LEU 377 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.73 3kzwE1 LEU 377 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 3kzwE1 GLY 378 H 0.00 0.39 -0.12 -0.55 8.43 8.15 3kzwE1 GLY 378 HA2 -0.00 0.06 0.37 -0.51 4.01 3.92 3kzwE1 GLY 378 HA3 -0.00 0.09 0.76 -0.51 4.01 4.35 3kzwE1 ASP 379 H -0.01 0.15 0.15 -0.55 8.40 8.13 3kzwE1 ASP 379 HA -0.03 0.05 0.44 -0.75 4.63 4.34 3kzwE1 ASP 379 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 3kzwE1 ASP 379 HB3 -0.03 0.02 0.02 -0.04 2.70 2.68 3kzwE1 ASP 380 H -0.02 0.05 -0.29 -0.55 8.40 7.60 3kzwE1 ASP 380 HA -0.11 0.27 0.65 -0.75 4.63 4.69 3kzwE1 ASP 380 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 3kzwE1 ASP 380 HB3 -0.01 -0.00 -0.04 -0.04 2.70 2.61 3kzwE1 LYS 381 H -0.03 0.24 -0.32 -0.55 8.42 7.76 3kzwE1 LYS 381 HA 0.08 0.27 0.96 -0.75 4.32 4.88 3kzwE1 LYS 381 HB2 0.10 0.04 -0.10 -0.04 1.87 1.86 3kzwE1 LYS 381 HB3 0.30 -0.02 -0.10 -0.04 1.79 1.93 3kzwE1 LYS 381 HG2 0.23 -0.01 -0.16 -0.04 1.46 1.47 3kzwE1 LYS 381 HG3 0.08 -0.16 -0.29 -0.04 1.46 1.04 3kzwE1 LYS 381 HD2 0.02 0.15 0.03 -0.04 1.69 1.85 3kzwE1 LYS 381 HD3 0.10 -0.07 -0.07 -0.04 1.68 1.60 3kzwE1 LYS 381 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 3kzwE1 LYS 381 HE3 0.06 -0.06 -0.05 -0.04 2.99 2.91 3kzwE1 ALA 382 H 0.15 0.72 0.34 -0.55 8.40 9.06 3kzwE1 ALA 382 HA 0.03 0.13 0.89 -0.75 4.34 4.63 3kzwE1 ALA 382 HB3 0.22 -0.01 -0.03 -0.04 1.41 1.55 3kzwE1 ALA 383 H 0.09 0.47 0.32 -0.55 8.40 8.73 3kzwE1 ALA 383 HA -0.03 0.33 0.98 -0.75 4.34 4.87 3kzwE1 ALA 383 HB3 0.00 -0.03 0.12 -0.04 1.41 1.46 3kzwE1 ALA 384 H -0.19 0.76 0.35 -0.55 8.40 8.78 3kzwE1 ALA 384 HA -0.20 0.32 1.09 -0.75 4.34 4.80 3kzwE1 ALA 384 HB3 -0.07 -0.01 -0.15 -0.04 1.41 1.14 3kzwE1 PHE 385 H -0.08 0.60 0.34 -0.55 8.34 8.64 3kzwE1 PHE 385 HA -0.05 0.25 1.01 -0.75 4.62 5.07 3kzwE1 PHE 385 HB2 0.01 -0.08 0.10 -0.04 3.15 3.14 3kzwE1 PHE 385 HB3 -0.03 0.05 -0.04 -0.04 3.06 3.01 3kzwE1 PHE 385 HD2 0.00 0.14 -0.22 -0.04 7.28 7.16 3kzwE1 PHE 385 HE2 0.05 -0.05 -0.19 -0.04 7.38 7.15 3kzwE1 PHE 385 HZ 0.07 -0.16 -0.23 -0.04 7.32 6.96 3kzwE1 GLU 386 H 0.03 0.18 0.19 -0.55 8.60 8.45 3kzwE1 GLU 386 HA -0.04 0.36 1.14 -0.75 4.29 5.00 3kzwE1 GLU 386 HB2 -0.02 -0.08 -0.19 -0.04 2.09 1.76 3kzwE1 GLU 386 HB3 -0.05 0.02 -0.08 -0.04 1.99 1.84 3kzwE1 GLU 386 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 3kzwE1 GLU 386 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 3kzwE1 SER 387 H 0.00 0.65 0.21 -0.55 8.46 8.78 3kzwE1 SER 387 HA -0.01 0.04 0.70 -0.75 4.49 4.48 3kzwE1 SER 387 HB2 -0.06 -0.03 -0.11 -0.04 3.95 3.71 3kzwE1 SER 387 HB3 -0.04 0.07 0.14 -0.04 3.93 4.07 3kzwE1 ASN 388 H 0.00 0.12 0.07 -0.55 8.53 8.18 3kzwE1 ASN 388 HA 0.01 -0.03 0.34 -0.75 4.76 4.32 3kzwE1 ASN 388 HB2 0.02 0.29 -0.06 -0.04 2.88 3.08 3kzwE1 ASN 388 HB3 0.01 0.04 0.22 -0.04 2.79 3.02 3kzwE1 ASN 388 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 3kzwE1 ASN 388 HD22 0.00 -0.07 0.08 -0.04 7.74 7.71 3kzwE1 SER 389 H 0.01 0.01 -0.35 -0.55 8.46 7.58 3kzwE1 SER 389 HA 0.02 0.17 0.59 -0.75 4.49 4.52 3kzwE1 SER 389 HB2 0.00 -0.09 0.07 -0.04 3.95 3.90 3kzwE1 SER 389 HB3 0.02 0.21 -0.10 -0.04 3.93 4.01 3kzwE1 LYS 390 H 0.01 0.23 -0.00 -0.55 8.42 8.10 3kzwE1 LYS 390 HA 0.00 0.09 0.43 -0.75 4.32 4.08 3kzwE1 LYS 390 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 3kzwE1 LYS 390 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 3kzwE1 LYS 390 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 3kzwE1 LYS 390 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 3kzwE1 LYS 390 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3kzwE1 LYS 390 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 3kzwE1 LYS 390 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 3kzwE1 LYS 390 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 3kzwE1 VAL 391 H 0.03 0.11 -0.14 -0.55 8.24 7.68 3kzwE1 VAL 391 HA 0.04 0.12 0.41 -0.75 4.13 3.94 3kzwE1 VAL 391 HB 0.05 0.01 0.08 -0.04 2.12 2.21 3kzwE1 VAL 391 HG13 0.06 0.03 -0.13 -0.04 0.97 0.90 3kzwE1 VAL 391 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 3kzwE1 ILE 392 H 0.05 0.09 -0.15 -0.55 8.25 7.70 3kzwE1 ILE 392 HA 0.16 0.11 0.35 -0.75 4.18 4.05 3kzwE1 ILE 392 HB 0.02 0.01 0.01 -0.04 1.89 1.89 3kzwE1 ILE 392 HG12 0.29 0.06 -0.02 -0.04 1.49 1.79 3kzwE1 ILE 392 HG13 0.12 -0.13 0.02 -0.04 1.21 1.18 3kzwE1 ILE 392 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.70 3kzwE1 ILE 392 HD13 0.15 0.03 -0.02 -0.04 0.88 1.00 3kzwE1 LEU 393 H -0.01 0.34 -0.37 -0.55 8.37 7.79 3kzwE1 LEU 393 HA -0.06 0.06 0.42 -0.75 4.35 4.02 3kzwE1 LEU 393 HB2 -0.07 0.06 0.02 -0.04 1.64 1.61 3kzwE1 LEU 393 HB3 -0.02 0.08 0.07 -0.04 1.64 1.72 3kzwE1 LEU 393 HG -0.03 -0.01 -0.30 -0.04 1.64 1.26 3kzwE1 LEU 393 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.65 3kzwE1 LEU 393 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 3kzwE1 ASN 394 H 0.01 0.44 -0.16 -0.55 8.53 8.28 3kzwE1 ASN 394 HA 0.01 -0.01 0.38 -0.75 4.76 4.39 3kzwE1 ASN 394 HB2 0.03 0.15 0.21 -0.04 2.88 3.22 3kzwE1 ASN 394 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.75 3kzwE1 ASN 394 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 3kzwE1 ASN 394 HD22 0.02 0.01 0.00 -0.04 7.74 7.74 3kzwE1 ASP 395 H 0.07 0.40 -0.30 -0.55 8.40 8.02 3kzwE1 ASP 395 HA 0.08 0.04 0.50 -0.75 4.63 4.50 3kzwE1 ASP 395 HB2 0.22 0.14 0.10 -0.04 2.71 3.14 3kzwE1 ASP 395 HB3 0.26 0.01 -0.01 -0.04 2.70 2.92 3kzwE1 ILE 396 H 0.01 0.42 -0.18 -0.55 8.25 7.95 3kzwE1 ILE 396 HA 0.03 0.04 0.45 -0.75 4.18 3.95 3kzwE1 ILE 396 HB -0.03 0.08 0.15 -0.04 1.89 2.04 3kzwE1 ILE 396 HG12 -0.39 -0.02 -0.06 -0.04 1.49 0.98 3kzwE1 ILE 396 HG13 -0.42 0.06 -0.01 -0.04 1.21 0.81 3kzwE1 ILE 396 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.72 3kzwE1 ILE 396 HD13 -0.53 -0.02 -0.14 -0.04 0.88 0.15 3kzwE1 LEU 397 H -0.00 0.71 -0.04 -0.55 8.37 8.49 3kzwE1 LEU 397 HA -0.07 0.03 0.44 -0.75 4.35 4.00 3kzwE1 LEU 397 HB2 -0.01 0.09 0.08 -0.04 1.64 1.75 3kzwE1 LEU 397 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.56 3kzwE1 LEU 397 HG -0.01 0.13 -0.09 -0.04 1.64 1.62 3kzwE1 LEU 397 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.78 3kzwE1 LEU 397 HD23 -0.07 0.00 -0.18 -0.04 0.89 0.61 3kzwE1 GLN 398 H 0.01 0.38 -0.37 -0.55 8.47 7.95 3kzwE1 GLN 398 HA -0.01 0.04 0.59 -0.75 4.36 4.23 3kzwE1 GLN 398 HB2 0.03 0.16 0.21 -0.04 2.15 2.52 3kzwE1 GLN 398 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.95 3kzwE1 GLN 398 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 3kzwE1 GLN 398 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 3kzwE1 GLN 398 HE21 0.02 -0.02 0.01 -0.04 6.97 6.93 3kzwE1 GLN 398 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 3kzwE1 ILE 399 H 0.03 0.59 -0.00 -0.55 8.25 8.31 3kzwE1 ILE 399 HA -0.00 0.01 0.37 -0.75 4.18 3.81 3kzwE1 ILE 399 HB 0.06 0.04 0.18 -0.04 1.89 2.13 3kzwE1 ILE 399 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 3kzwE1 ILE 399 HG13 0.08 0.02 0.06 -0.04 1.21 1.33 3kzwE1 ILE 399 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.77 3kzwE1 ILE 399 HD13 0.28 -0.01 -0.14 -0.04 0.88 0.97 3kzwE1 SER 400 H -0.04 0.66 -0.16 -0.55 8.46 8.38 3kzwE1 SER 400 HA -0.09 -0.04 0.32 -0.75 4.49 3.92 3kzwE1 SER 400 HB2 -0.12 0.04 0.05 -0.04 3.95 3.88 3kzwE1 SER 400 HB3 -0.09 0.01 0.08 -0.04 3.93 3.88 3kzwE1 SER 401 H -0.06 0.39 -0.28 -0.55 8.46 7.96 3kzwE1 SER 401 HA -0.02 -0.00 0.40 -0.75 4.49 4.11 3kzwE1 SER 401 HB2 0.00 -0.10 0.13 -0.04 3.95 3.94 3kzwE1 SER 401 HB3 -0.07 0.07 0.18 -0.04 3.93 4.07 3kzwE1 GLU 402 H -0.04 0.39 -0.53 -0.55 8.60 7.88 3kzwE1 GLU 402 HA -0.02 0.04 0.72 -0.75 4.29 4.28 3kzwE1 GLU 402 HB2 -0.06 0.21 0.13 -0.04 2.09 2.32 3kzwE1 GLU 402 HB3 -0.10 -0.09 0.08 -0.04 1.99 1.84 3kzwE1 GLU 402 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.21 3kzwE1 GLU 402 HG3 -0.01 0.09 -0.04 -0.04 2.34 2.34 3kzwE1 VAL 403 H -0.06 0.36 -0.20 -0.55 8.24 7.79 3kzwE1 VAL 403 HA -0.32 0.15 0.84 -0.75 4.13 4.05 3kzwE1 VAL 403 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 3kzwE1 VAL 403 HG13 -0.23 0.02 -0.15 -0.04 0.97 0.57 3kzwE1 VAL 403 HG23 -0.08 0.04 -0.15 -0.04 0.95 0.72 3kzwE1 ASP 404 H 0.09 0.16 -0.40 -0.55 8.40 7.70 3kzwE1 ASP 404 HA 0.11 0.00 0.22 -0.75 4.63 4.21 3kzwE1 ASP 404 HB2 0.24 -0.13 -0.21 -0.04 2.71 2.57 3kzwE1 ASP 404 HB3 0.20 0.18 -0.03 -0.04 2.70 3.01 3kzwE1 GLU 405 H -0.00 0.57 -0.13 -0.55 8.60 8.49 3kzwE1 GLU 405 HA 0.07 0.17 0.78 -0.75 4.29 4.55 3kzwE1 GLU 405 HB2 -0.22 -0.03 0.02 -0.04 2.09 1.82 3kzwE1 GLU 405 HB3 -0.58 -0.07 -0.09 -0.04 1.99 1.21 3kzwE1 GLU 405 HG2 -0.33 0.15 -0.02 -0.04 2.34 2.10 3kzwE1 GLU 405 HG3 -0.16 0.20 -0.32 -0.04 2.34 2.01 3kzwE1 MET 406 H 0.30 0.25 0.04 -0.55 8.47 8.52 3kzwE1 MET 406 HA -0.03 0.08 0.51 -0.75 4.52 4.33 3kzwE1 MET 406 HB2 0.22 0.19 0.22 -0.04 2.15 2.74 3kzwE1 MET 406 HB3 0.33 -0.02 -0.00 -0.04 2.03 2.30 3kzwE1 MET 406 HG2 0.20 0.01 -0.05 -0.04 2.63 2.74 3kzwE1 MET 406 HG3 0.16 -0.01 -0.07 -0.04 2.56 2.60 3kzwE1 MET 406 HE3 0.11 0.05 -0.05 -0.04 2.10 2.17 3kzwE1 VAL 407 H -0.35 0.32 0.23 -0.55 8.24 7.90 3kzwE1 VAL 407 HA 0.07 0.15 0.88 -0.75 4.13 4.48 3kzwE1 VAL 407 HB -0.09 0.01 0.02 -0.04 2.12 2.02 3kzwE1 VAL 407 HG13 0.16 -0.02 -0.25 -0.04 0.97 0.82 3kzwE1 VAL 407 HG23 0.05 0.03 -0.33 -0.04 0.95 0.66 3kzwE1 PHE 408 H 0.11 0.71 0.30 -0.55 8.34 8.92 3kzwE1 PHE 408 HA -0.00 0.14 0.89 -0.75 4.62 4.90 3kzwE1 PHE 408 HB2 -0.01 0.02 -0.01 -0.04 3.15 3.11 3kzwE1 PHE 408 HB3 -0.02 0.03 0.05 -0.04 3.06 3.07 3kzwE1 PHE 408 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 3kzwE1 PHE 408 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 3kzwE1 PHE 408 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 3kzwE1 GLU 409 H 0.11 0.14 0.17 -0.55 8.60 8.47 3kzwE1 GLU 409 HA -0.16 0.26 0.71 -0.75 4.29 4.34 3kzwE1 GLU 409 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 3kzwE1 GLU 409 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.01 3kzwE1 GLU 409 HG2 -0.09 0.07 -0.16 -0.04 2.34 2.12 3kzwE1 GLU 409 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 3kzwE1 LEU 410 H -0.53 0.65 0.41 -0.55 8.37 8.36 3kzwE1 LEU 410 HA -0.09 0.17 0.69 -0.75 4.35 4.37 3kzwE1 LEU 410 HB2 -0.96 -0.04 0.01 -0.04 1.64 0.62 3kzwE1 LEU 410 HB3 0.00 -0.02 0.06 -0.04 1.64 1.65 3kzwE1 LEU 410 HG -0.20 0.04 -0.22 -0.04 1.64 1.22 3kzwE1 LEU 410 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.86 3kzwE1 LEU 410 HD23 -0.02 0.05 0.03 -0.04 0.89 0.91 3kzwE1 PRO 411 HA 0.07 0.13 0.50 -0.51 4.44 4.63 3kzwE1 PRO 411 HB2 0.05 -0.03 -0.09 -0.04 2.28 2.17 3kzwE1 PRO 411 HB3 0.03 0.07 0.02 -0.04 2.02 2.10 3kzwE1 PRO 411 HG2 0.07 -0.05 0.04 -0.04 2.03 2.05 3kzwE1 PRO 411 HG3 0.03 0.08 0.05 -0.04 2.03 2.16 3kzwE1 PRO 411 HD2 0.08 0.03 0.19 -0.04 3.68 3.94 3kzwE1 PRO 411 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 3kzwE1 ILE 412 H 0.08 0.26 0.17 -0.55 8.25 8.22 3kzwE1 ILE 412 HA 0.07 0.08 0.73 -0.75 4.18 4.31 3kzwE1 ILE 412 HB 0.03 0.07 0.19 -0.04 1.89 2.14 3kzwE1 ILE 412 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 3kzwE1 ILE 412 HG13 0.24 -0.05 -0.24 -0.04 1.21 1.12 3kzwE1 ILE 412 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.77 3kzwE1 ILE 412 HD13 -0.03 0.05 -0.22 -0.04 0.88 0.64 3kzwE1 THR 413 H 0.03 0.06 0.03 -0.55 8.28 7.85 3kzwE1 THR 413 HA 0.01 0.32 0.85 -0.75 4.39 4.82 3kzwE1 THR 413 HB 0.02 -0.01 0.19 -0.04 4.32 4.47 3kzwE1 THR 413 HG23 0.03 0.04 -0.11 -0.04 1.22 1.15 3kzwE1 ALA 414 H 0.01 0.22 0.16 -0.55 8.40 8.23 3kzwE1 ALA 414 HA -0.01 0.15 0.44 -0.75 4.34 4.16 3kzwE1 ALA 414 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3kzwE1 THR 415 H 0.01 0.05 -0.20 -0.55 8.28 7.59 3kzwE1 THR 415 HA 0.02 0.14 0.39 -0.75 4.39 4.18 3kzwE1 THR 415 HB 0.03 -0.09 0.04 -0.04 4.32 4.26 3kzwE1 THR 415 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 3kzwE1 GLU 416 H 0.00 0.07 -0.22 -0.55 8.60 7.91 3kzwE1 GLU 416 HA 0.01 0.06 0.38 -0.75 4.29 3.98 3kzwE1 GLU 416 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 3kzwE1 GLU 416 HB3 -0.09 0.09 -0.08 -0.04 1.99 1.87 3kzwE1 GLU 416 HG2 0.03 0.02 -0.33 -0.04 2.34 2.02 3kzwE1 GLU 416 HG3 0.08 0.02 -0.13 -0.04 2.34 2.27 3kzwE1 ARG 417 H -0.05 0.39 -0.15 -0.55 8.46 8.10 3kzwE1 ARG 417 HA -0.13 0.09 0.41 -0.75 4.34 3.95 3kzwE1 ARG 417 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.88 3kzwE1 ARG 417 HB3 -0.05 0.04 -0.05 -0.04 1.80 1.69 3kzwE1 ARG 417 HG2 -0.05 0.06 0.01 -0.04 1.67 1.65 3kzwE1 ARG 417 HG3 -0.06 -0.05 -0.06 -0.04 1.67 1.46 3kzwE1 ARG 417 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 3kzwE1 ARG 417 HD3 -0.03 0.06 -0.05 -0.04 3.22 3.16 3kzwE1 ALA 418 H -0.08 0.31 -0.40 -0.55 8.40 7.69 3kzwE1 ALA 418 HA -0.12 0.15 0.64 -0.75 4.34 4.25 3kzwE1 ALA 418 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 3kzwE1 SER 419 H -0.15 0.39 -0.01 -0.55 8.46 8.14 3kzwE1 SER 419 HA -1.07 0.07 0.34 -0.75 4.49 3.07 3kzwE1 SER 419 HB2 0.21 -0.07 0.08 -0.04 3.95 4.13 3kzwE1 SER 419 HB3 0.05 0.04 0.10 -0.04 3.93 4.08 3kzwE1 ILE 420 H -0.23 0.38 -0.32 -0.55 8.25 7.53 3kzwE1 ILE 420 HA -0.01 0.07 0.52 -0.75 4.18 4.01 3kzwE1 ILE 420 HB -0.17 -0.02 0.08 -0.04 1.89 1.74 3kzwE1 ILE 420 HG12 -0.27 0.10 -0.06 -0.04 1.49 1.22 3kzwE1 ILE 420 HG13 -0.28 0.07 -0.24 -0.04 1.21 0.72 3kzwE1 ILE 420 HG23 -0.89 0.01 -0.08 -0.04 0.93 -0.07 3kzwE1 ILE 420 HD13 -0.43 -0.00 -0.12 -0.04 0.88 0.29 3kzwE1 LYS 421 H -0.20 0.34 -0.51 -0.55 8.42 7.49 3kzwE1 LYS 421 HA -0.05 0.25 0.88 -0.75 4.32 4.65 3kzwE1 LYS 421 HB2 -0.11 0.14 0.13 -0.04 1.87 1.99 3kzwE1 LYS 421 HB3 -0.04 -0.00 0.22 -0.04 1.79 1.92 3kzwE1 LYS 421 HG2 -0.16 0.07 0.03 -0.04 1.46 1.37 3kzwE1 LYS 421 HG3 -0.20 -0.08 -0.12 -0.04 1.46 1.02 3kzwE1 LYS 421 HD2 -0.11 0.00 0.04 -0.04 1.69 1.58 3kzwE1 LYS 421 HD3 -0.09 -0.02 0.09 -0.04 1.68 1.62 3kzwE1 LYS 421 HE2 -0.04 0.01 0.07 -0.04 2.99 2.98 3kzwE1 LYS 421 HE3 -0.06 -0.00 0.04 -0.04 2.99 2.92 3kzwE1 HIS 422 H 0.00 0.30 -0.37 -0.55 8.41 7.80 3kzwE1 HIS 422 HA 0.03 0.13 0.48 -0.75 4.63 4.52 3kzwE1 HIS 422 HB2 0.08 0.13 0.23 -0.04 3.26 3.66 3kzwE1 HIS 422 HB3 0.03 -0.07 0.14 -0.04 3.20 3.25 3kzwE1 HIS 422 HD2 0.02 0.09 -0.15 -0.04 6.97 6.88 3kzwE1 HIS 422 HE1 0.03 -0.06 -0.06 -0.04 7.75 7.61 3kzwE1 SER 423 H 0.09 0.75 -0.04 -0.55 8.46 8.72 3kzwE1 SER 423 HA 0.07 0.09 0.78 -0.75 4.49 4.67 3kzwE1 SER 423 HB2 0.08 0.01 -0.37 -0.04 3.95 3.63 3kzwE1 SER 423 HB3 0.06 0.37 -0.23 -0.04 3.93 4.08 3kzwE1 ASP 424 H 0.03 0.12 0.09 -0.55 8.40 8.09 3kzwE1 ASP 424 HA 0.02 0.18 0.55 -0.75 4.63 4.63 3kzwE1 ASP 424 HB2 0.01 -0.04 0.07 -0.04 2.71 2.71 3kzwE1 ASP 424 HB3 0.00 0.03 0.10 -0.04 2.70 2.80 3kzwE1 ILE 425 H 0.02 -0.15 -0.31 -0.55 8.25 7.26 3kzwE1 ILE 425 HA 0.00 0.25 0.91 -0.75 4.18 4.59 3kzwE1 ILE 425 HB -0.00 0.01 -0.16 -0.04 1.89 1.70 3kzwE1 ILE 425 HG12 -0.01 -0.03 -0.23 -0.04 1.49 1.18 3kzwE1 ILE 425 HG13 -0.01 0.04 0.02 -0.04 1.21 1.22 3kzwE1 ILE 425 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 3kzwE1 ILE 425 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 3kzwE1 ALA 426 H 0.02 -0.10 -0.02 -0.55 8.40 7.76 3kzwE1 ALA 426 HA 0.01 0.21 0.70 -0.75 4.34 4.51 3kzwE1 ALA 426 HB3 0.04 0.01 -0.17 -0.04 1.41 1.24 3kzwE1 ASP 427 H 0.02 0.06 0.20 -0.55 8.40 8.13 3kzwE1 ASP 427 HA -0.01 0.12 0.59 -0.75 4.63 4.58 3kzwE1 ASP 427 HB2 -0.01 0.07 0.26 -0.04 2.71 2.99 3kzwE1 ASP 427 HB3 -0.04 0.03 0.08 -0.04 2.70 2.72 3kzwE1 LEU 428 H 0.05 0.36 0.18 -0.55 8.37 8.41 3kzwE1 LEU 428 HA 0.01 0.36 0.96 -0.75 4.35 4.93 3kzwE1 LEU 428 HB2 0.11 -0.12 -0.01 -0.04 1.64 1.58 3kzwE1 LEU 428 HB3 0.12 0.08 0.05 -0.04 1.64 1.85 3kzwE1 LEU 428 HG -0.16 -0.10 -0.41 -0.04 1.64 0.92 3kzwE1 LEU 428 HD13 -0.39 -0.02 -0.12 -0.04 0.93 0.35 3kzwE1 LEU 428 HD23 -0.47 0.04 -0.10 -0.04 0.89 0.31 3kzwE1 VAL 429 H 0.20 0.77 0.24 -0.55 8.24 8.90 3kzwE1 VAL 429 HA 0.17 0.20 0.89 -0.75 4.13 4.63 3kzwE1 VAL 429 HB 0.13 -0.01 -0.26 -0.04 2.12 1.93 3kzwE1 VAL 429 HG13 0.25 0.02 -0.17 -0.04 0.97 1.03 3kzwE1 VAL 429 HG23 0.10 -0.06 0.08 -0.04 0.95 1.03 3kzwE1 ASN 430 H 0.11 0.30 0.25 -0.55 8.53 8.64 3kzwE1 ASN 430 HA -0.33 0.22 0.64 -0.75 4.76 4.53 3kzwE1 ASN 430 HB2 -0.42 0.01 0.10 -0.04 2.88 2.53 3kzwE1 ASN 430 HB3 -0.07 0.04 -0.02 -0.04 2.79 2.70 3kzwE1 ASN 430 HD21 -0.04 0.26 0.04 -0.04 7.03 7.26 3kzwE1 ASN 430 HD22 -0.09 0.18 0.05 -0.04 7.74 7.84 3kzwE1 HIS 431 H 0.10 0.23 -0.15 -0.55 8.41 8.04 3kzwE1 HIS 431 HA -0.36 0.10 0.74 -0.75 4.63 4.35 3kzwE1 HIS 431 HB2 -0.10 -0.02 -0.29 -0.04 3.26 2.82 3kzwE1 HIS 431 HB3 -0.09 -0.05 -0.11 -0.04 3.20 2.90 3kzwE1 HIS 431 HD2 -0.12 -0.03 0.07 -0.04 6.97 6.84 3kzwE1 HIS 431 HE1 -0.07 0.00 -0.09 -0.04 7.75 7.55 3kzwE1 THR 432 H -1.15 0.17 0.12 -0.55 8.28 6.87 3kzwE1 THR 432 HA -0.37 0.23 0.90 -0.75 4.39 4.40 3kzwE1 THR 432 HB -0.75 0.11 -0.06 -0.04 4.32 3.57 3kzwE1 THR 432 HG23 -0.63 0.04 -0.12 -0.04 1.22 0.46 3kzwE1 ASN 433 H -0.17 0.18 0.13 -0.55 8.53 8.12 3kzwE1 ASN 433 HA -0.15 0.17 0.77 -0.75 4.76 4.80 3kzwE1 ASN 433 HB2 -0.05 -0.01 0.09 -0.04 2.88 2.87 3kzwE1 ASN 433 HB3 -0.03 0.02 0.10 -0.04 2.79 2.84 3kzwE1 ASN 433 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 3kzwE1 ASN 433 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 3kzwE1 GLY 434 H -0.15 -0.06 -0.12 -0.55 8.43 7.56 3kzwE1 GLY 434 HA2 -0.05 0.11 0.52 -0.51 4.01 4.09 3kzwE1 GLY 434 HA3 -0.05 0.03 0.29 -0.51 4.01 3.77 3kzwE1 GLN 435 H -0.02 0.09 0.10 -0.55 8.47 8.09 3kzwE1 GLN 435 HA -0.03 0.15 0.64 -0.75 4.36 4.37 3kzwE1 GLN 435 HB2 0.00 0.04 0.08 -0.04 2.15 2.23 3kzwE1 GLN 435 HB3 0.01 -0.13 0.17 -0.04 2.02 2.03 3kzwE1 GLN 435 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 3kzwE1 GLN 435 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 3kzwE1 GLN 435 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 3kzwE1 GLN 435 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.61 3kzwE1 GLY 436 H 0.02 0.15 0.15 -0.55 8.43 8.21 3kzwE1 GLY 436 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 3kzwE1 GLY 436 HA3 0.06 0.16 0.54 -0.51 4.01 4.25 3kzwE1 LYS 437 H 0.02 0.13 0.00 -0.55 8.42 8.02 3kzwE1 LYS 437 HA 0.01 0.18 0.22 -0.75 4.32 3.97 3kzwE1 LYS 437 HB2 0.02 -0.11 0.10 -0.04 1.87 1.84 3kzwE1 LYS 437 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 3kzwE1 LYS 437 HG2 -0.20 0.10 -0.01 -0.04 1.46 1.31 3kzwE1 LYS 437 HG3 -0.06 0.02 0.01 -0.04 1.46 1.38 3kzwE1 LYS 437 HD2 0.01 -0.08 0.03 -0.04 1.69 1.60 3kzwE1 LYS 437 HD3 0.03 -0.07 0.03 -0.04 1.68 1.63 3kzwE1 LYS 437 HE2 0.06 -0.05 0.02 -0.04 2.99 2.99 3kzwE1 LYS 437 HE3 -0.25 0.28 0.08 -0.04 2.99 3.07 3kzwE1 ALA 438 H 0.09 0.09 -0.18 -0.55 8.40 7.85 3kzwE1 ALA 438 HA 0.09 0.05 0.48 -0.75 4.34 4.20 3kzwE1 ALA 438 HB3 0.22 0.01 -0.05 -0.04 1.41 1.54 3kzwE1 LEU 439 H 0.13 0.11 -0.31 -0.55 8.37 7.75 3kzwE1 LEU 439 HA -0.00 0.14 0.42 -0.75 4.35 4.15 3kzwE1 LEU 439 HB2 0.10 0.10 0.08 -0.04 1.64 1.88 3kzwE1 LEU 439 HB3 0.12 0.12 0.14 -0.04 1.64 1.98 3kzwE1 LEU 439 HG 0.14 -0.18 0.05 -0.04 1.64 1.61 3kzwE1 LEU 439 HD13 0.09 0.02 0.04 -0.04 0.93 1.04 3kzwE1 LEU 439 HD23 0.31 0.07 -0.03 -0.04 0.89 1.20 3kzwE1 PHE 440 H 0.17 0.36 -0.14 -0.55 8.34 8.17 3kzwE1 PHE 440 HA -0.04 0.06 0.42 -0.75 4.62 4.30 3kzwE1 PHE 440 HB2 -0.04 0.05 0.01 -0.04 3.15 3.13 3kzwE1 PHE 440 HB3 -0.05 0.06 0.10 -0.04 3.06 3.13 3kzwE1 PHE 440 HD2 -0.05 -0.01 -0.26 -0.04 7.28 6.92 3kzwE1 PHE 440 HE2 -0.06 0.12 -0.53 -0.04 7.38 6.87 3kzwE1 PHE 440 HZ 0.03 0.18 -0.26 -0.04 7.32 7.23 3kzwE1 ALA 441 H 0.14 0.49 -0.14 -0.55 8.40 8.34 3kzwE1 ALA 441 HA 0.07 0.08 0.37 -0.75 4.34 4.11 3kzwE1 ALA 441 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3kzwE1 ALA 442 H -0.33 0.41 -0.30 -0.55 8.40 7.63 3kzwE1 ALA 442 HA -0.71 -0.02 0.37 -0.75 4.34 3.22 3kzwE1 ALA 442 HB3 -0.98 0.04 0.02 -0.04 1.41 0.45 3kzwE1 SER 443 H -0.23 0.50 -0.20 -0.55 8.46 7.98 3kzwE1 SER 443 HA -0.16 0.02 0.34 -0.75 4.49 3.94 3kzwE1 SER 443 HB2 -0.15 -0.08 0.01 -0.04 3.95 3.68 3kzwE1 SER 443 HB3 -0.30 0.14 0.07 -0.04 3.93 3.81 3kzwE1 PHE 444 H -0.12 0.44 -0.27 -0.55 8.34 7.84 3kzwE1 PHE 444 HA -0.16 0.07 0.39 -0.75 4.62 4.17 3kzwE1 PHE 444 HB2 -0.33 0.05 0.06 -0.04 3.15 2.90 3kzwE1 PHE 444 HB3 -0.10 0.04 0.12 -0.04 3.06 3.07 3kzwE1 PHE 444 HD2 -0.05 0.06 -0.14 -0.04 7.28 7.12 3kzwE1 PHE 444 HE2 0.03 0.01 -0.28 -0.04 7.38 7.10 3kzwE1 PHE 444 HZ 0.13 -0.07 -0.19 -0.04 7.32 7.15 3kzwE1 VAL 445 H -0.02 0.46 -0.12 -0.55 8.24 8.02 3kzwE1 VAL 445 HA 0.14 0.04 0.39 -0.75 4.13 3.94 3kzwE1 VAL 445 HB -0.37 0.06 0.08 -0.04 2.12 1.85 3kzwE1 VAL 445 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.70 3kzwE1 VAL 445 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 3kzwE1 THR 446 H -0.21 0.63 -0.13 -0.55 8.28 8.02 3kzwE1 THR 446 HA -0.39 0.04 0.22 -0.75 4.39 3.50 3kzwE1 THR 446 HB -0.22 0.02 -0.00 -0.04 4.32 4.08 3kzwE1 THR 446 HG23 -0.63 -0.02 -0.15 -0.04 1.22 0.38 3kzwE1 HIS 447 H 0.02 0.27 -0.66 -0.55 8.41 7.50 3kzwE1 HIS 447 HA -0.16 0.05 0.49 -0.75 4.63 4.26 3kzwE1 HIS 447 HB2 -0.27 0.10 0.11 -0.04 3.26 3.15 3kzwE1 HIS 447 HB3 -0.38 0.20 0.09 -0.04 3.20 3.06 3kzwE1 HIS 447 HD2 -1.69 -0.04 -0.18 -0.04 6.97 5.01 3kzwE1 HIS 447 HE1 -0.21 -0.01 -0.02 -0.04 7.75 7.47 3kzwE1 PHE 448 H 0.29 0.40 -0.27 -0.55 8.34 8.21 3kzwE1 PHE 448 HA -0.04 0.08 0.31 -0.75 4.62 4.21 3kzwE1 PHE 448 HB2 0.08 0.12 0.11 -0.04 3.15 3.42 3kzwE1 PHE 448 HB3 0.18 -0.03 0.13 -0.04 3.06 3.29 3kzwE1 PHE 448 HD2 -0.10 0.13 0.08 -0.04 7.28 7.34 3kzwE1 PHE 448 HE2 -0.62 -0.05 -0.03 -0.04 7.38 6.64 3kzwE1 PHE 448 HZ -0.24 -0.04 -0.10 -0.04 7.32 6.90 3kzwE1 SER 449 H 0.12 0.28 -0.57 -0.55 8.46 7.75 3kzwE1 SER 449 HA 0.08 0.14 0.59 -0.75 4.49 4.55 3kzwE1 SER 449 HB2 0.08 0.03 -0.06 -0.04 3.95 3.96 3kzwE1 SER 449 HB3 0.30 -0.12 -0.10 -0.04 3.93 3.96 3kzwE1 GLY 450 H -0.08 0.27 -0.25 -0.55 8.43 7.83 3kzwE1 GLY 450 HA2 -0.12 0.05 0.29 -0.51 4.01 3.72 3kzwE1 GLY 450 HA3 -0.05 0.01 0.52 -0.51 4.01 3.97 3kzwE1 GLN 451 H -0.03 0.13 0.18 -0.55 8.47 8.21 3kzwE1 GLN 451 HA -0.02 0.15 0.71 -0.75 4.36 4.45 3kzwE1 GLN 451 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 3kzwE1 GLN 451 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.07 3kzwE1 GLN 451 HG2 -0.03 -0.04 -0.07 -0.04 2.40 2.22 3kzwE1 GLN 451 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.31 3kzwE1 GLN 451 HE21 -0.04 -0.04 -0.09 -0.04 6.97 6.76 3kzwE1 GLN 451 HE22 -0.05 -0.03 -0.30 -0.04 7.69 7.26 3kzwE1 THR 452 H -0.01 0.27 -0.13 -0.55 8.28 7.86 3kzwE1 THR 452 HA 0.00 0.07 0.46 -0.75 4.39 4.17 3kzwE1 THR 452 HB -0.00 -0.02 0.00 -0.04 4.32 4.25 3kzwE1 THR 452 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 3kzwE1 PRO 453 HA 0.04 0.06 0.40 -0.51 4.44 4.42 3kzwE1 PRO 453 HB2 0.03 -0.02 0.28 -0.04 2.28 2.53 3kzwE1 PRO 453 HB3 0.03 -0.15 0.14 -0.04 2.02 2.00 3kzwE1 PRO 453 HG2 0.03 0.11 0.26 -0.04 2.03 2.39 3kzwE1 PRO 453 HG3 0.03 0.08 0.27 -0.04 2.03 2.37 3kzwE1 PRO 453 HD2 0.02 0.16 0.23 -0.04 3.68 4.05 3kzwE1 PRO 453 HD3 0.01 0.17 0.32 -0.04 3.65 4.11 3kzwE1 HIS 454 H 0.09 0.46 0.24 -0.55 8.41 8.65 3kzwE1 HIS 454 HA -0.03 0.29 1.02 -0.75 4.63 5.15 3kzwE1 HIS 454 HB2 -0.01 0.24 -0.16 -0.04 3.26 3.29 3kzwE1 HIS 454 HB3 -0.02 -0.09 0.12 -0.04 3.20 3.17 3kzwE1 HIS 454 HD2 -0.05 0.06 -0.41 -0.04 6.97 6.52 3kzwE1 HIS 454 HE1 0.05 0.02 -0.27 -0.04 7.75 7.51 3kzwE1 ILE 455 H 0.06 0.76 0.38 -0.55 8.25 8.90 3kzwE1 ILE 455 HA -0.10 0.29 1.13 -0.75 4.18 4.74 3kzwE1 ILE 455 HB -0.27 0.01 0.11 -0.04 1.89 1.69 3kzwE1 ILE 455 HG12 -0.13 -0.03 -0.06 -0.04 1.49 1.23 3kzwE1 ILE 455 HG13 -0.08 -0.03 -0.33 -0.04 1.21 0.73 3kzwE1 ILE 455 HG23 -0.81 -0.01 -0.17 -0.04 0.93 -0.10 3kzwE1 ILE 455 HD13 -0.16 -0.02 -0.20 -0.04 0.88 0.46 3kzwE1 HIS 456 H -0.08 0.64 0.30 -0.55 8.41 8.72 3kzwE1 HIS 456 HA -0.11 0.13 0.93 -0.75 4.63 4.83 3kzwE1 HIS 456 HB2 -0.18 0.05 -0.06 -0.04 3.26 3.03 3kzwE1 HIS 456 HB3 -0.08 -0.01 0.11 -0.04 3.20 3.18 3kzwE1 HIS 456 HD2 -0.51 -0.02 -0.11 -0.04 6.97 6.28 3kzwE1 HIS 456 HE1 0.05 -0.07 -0.21 -0.04 7.75 7.48 3kzwE1 PHE 457 H -0.21 0.59 0.24 -0.55 8.34 8.41 3kzwE1 PHE 457 HA -0.14 0.28 1.07 -0.75 4.62 5.08 3kzwE1 PHE 457 HB2 -0.28 0.09 0.29 -0.04 3.15 3.21 3kzwE1 PHE 457 HB3 0.01 -0.04 -0.05 -0.04 3.06 2.93 3kzwE1 PHE 457 HD2 -0.54 0.09 -0.14 -0.04 7.28 6.66 3kzwE1 PHE 457 HE2 -0.21 0.01 -0.15 -0.04 7.38 6.99 3kzwE1 PHE 457 HZ -0.18 0.00 -0.14 -0.04 7.32 6.96 3kzwE1 ASP 458 H 0.01 0.72 0.27 -0.55 8.40 8.86 3kzwE1 ASP 458 HA 0.02 0.17 0.96 -0.75 4.63 5.03 3kzwE1 ASP 458 HB2 0.21 0.07 0.12 -0.04 2.71 3.06 3kzwE1 ASP 458 HB3 0.19 -0.01 0.32 -0.04 2.70 3.16 3kzwE1 ILE 459 H 0.10 0.74 0.29 -0.55 8.25 8.84 3kzwE1 ILE 459 HA 0.03 0.20 0.82 -0.75 4.18 4.47 3kzwE1 ILE 459 HB 0.06 -0.00 0.01 -0.04 1.89 1.92 3kzwE1 ILE 459 HG12 0.18 -0.00 -0.12 -0.04 1.49 1.51 3kzwE1 ILE 459 HG13 0.10 -0.04 -0.37 -0.04 1.21 0.86 3kzwE1 ILE 459 HG23 0.25 0.02 -0.28 -0.04 0.93 0.88 3kzwE1 ILE 459 HD13 0.15 0.01 -0.20 -0.04 0.88 0.79 3kzwE1 ALA 460 H 0.05 0.01 -0.21 -0.55 8.40 7.71 3kzwE1 ALA 460 HA 0.02 0.07 0.35 -0.75 4.34 4.03 3kzwE1 ALA 460 HB3 0.04 -0.05 -0.07 -0.04 1.41 1.28 3kzwE1 GLY 461 H -0.03 0.01 -0.26 -0.55 8.43 7.60 3kzwE1 GLY 461 HA2 -0.05 0.05 0.59 -0.51 4.01 4.09 3kzwE1 GLY 461 HA3 -0.07 0.10 0.31 -0.51 4.01 3.84 3kzwE1 PRO 462 HA -0.30 0.27 0.34 -0.51 4.44 4.25 3kzwE1 PRO 462 HB2 -2.23 -0.04 -0.10 -0.04 2.28 -0.13 3kzwE1 PRO 462 HB3 -0.70 0.07 -0.34 -0.04 2.02 1.01 3kzwE1 PRO 462 HG2 -0.65 -0.05 -0.17 -0.04 2.03 1.12 3kzwE1 PRO 462 HG3 -0.53 -0.01 -0.52 -0.04 2.03 0.94 3kzwE1 PRO 462 HD2 -0.15 -0.23 -0.17 -0.04 3.68 3.09 3kzwE1 PRO 462 HD3 -0.17 0.37 -0.11 -0.04 3.65 3.70 3kzwE1 ALA 463 H -0.15 0.32 -0.46 -0.55 8.40 7.56 3kzwE1 ALA 463 HA -0.01 -0.12 0.47 -0.75 4.34 3.93 3kzwE1 ALA 463 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 3kzwE1 THR 464 H -0.14 0.42 -0.21 -0.55 8.28 7.80 3kzwE1 THR 464 HA -0.25 0.23 0.75 -0.75 4.39 4.37 3kzwE1 THR 464 HB -0.29 -0.00 -0.08 -0.04 4.32 3.91 3kzwE1 THR 464 HG23 -0.61 -0.03 -0.22 -0.04 1.22 0.31 3kzwE1 THR 465 H -0.15 0.61 0.26 -0.55 8.28 8.45 3kzwE1 THR 465 HA -0.07 0.13 0.83 -0.75 4.39 4.53 3kzwE1 THR 465 HB -0.06 0.06 -0.10 -0.04 4.32 4.17 3kzwE1 THR 465 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.08 3kzwE1 ASN 466 H -0.03 0.17 0.11 -0.55 8.53 8.24 3kzwE1 ASN 466 HA -0.00 0.18 0.84 -0.75 4.76 5.03 3kzwE1 ASN 466 HB2 0.01 0.00 0.17 -0.04 2.88 3.03 3kzwE1 ASN 466 HB3 -0.00 0.02 0.02 -0.04 2.79 2.79 3kzwE1 ASN 466 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 3kzwE1 ASN 466 HD22 0.00 -0.00 0.01 -0.04 7.74 7.72 3kzwE1 LYS 467 H -0.02 0.20 -0.26 -0.55 8.42 7.78 3kzwE1 LYS 467 HA 0.01 0.11 0.84 -0.75 4.32 4.52 3kzwE1 LYS 467 HB2 -0.00 -0.03 -0.17 -0.04 1.87 1.62 3kzwE1 LYS 467 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.69 3kzwE1 LYS 467 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.29 3kzwE1 LYS 467 HG3 0.00 0.32 -0.10 -0.04 1.46 1.64 3kzwE1 LYS 467 HD2 0.01 0.01 0.08 -0.04 1.69 1.75 3kzwE1 LYS 467 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 3kzwE1 LYS 467 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 3kzwE1 LYS 467 HE3 0.02 0.08 0.03 -0.04 2.99 3.08 3kzwE1 ALA 468 H 0.02 0.08 0.11 -0.55 8.40 8.06 3kzwE1 ALA 468 HA 0.01 0.28 0.58 -0.75 4.34 4.45 3kzwE1 ALA 468 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 3kzwE1 SER 469 H 0.00 0.75 0.28 -0.55 8.46 8.94 3kzwE1 SER 469 HA 0.03 0.11 0.57 -0.75 4.49 4.45 3kzwE1 SER 469 HB2 -0.41 -0.15 0.15 -0.04 3.95 3.51 3kzwE1 SER 469 HB3 -0.13 0.12 -0.27 -0.04 3.93 3.61 3kzwE1 TYR 470 H -0.22 0.13 0.12 -0.55 8.29 7.77 3kzwE1 TYR 470 HA 0.08 0.15 0.42 -0.75 4.56 4.44 3kzwE1 TYR 470 HB2 -0.18 0.08 0.14 -0.04 3.06 3.06 3kzwE1 TYR 470 HB3 -0.54 0.03 0.15 -0.04 2.98 2.58 3kzwE1 TYR 470 HD2 -0.05 0.06 -0.21 -0.04 7.15 6.91 3kzwE1 TYR 470 HE2 0.00 0.01 -0.05 -0.04 6.85 6.76 3kzwE1 ASN 471 H -0.29 -0.02 -0.46 -0.55 8.53 7.21 3kzwE1 ASN 471 HA 0.10 0.12 0.69 -0.75 4.76 4.92 3kzwE1 ASN 471 HB2 -0.18 -0.05 -0.03 -0.04 2.88 2.58 3kzwE1 ASN 471 HB3 -0.01 0.10 0.03 -0.04 2.79 2.87 3kzwE1 ASN 471 HD21 0.17 -0.01 -0.03 -0.04 7.03 7.12 3kzwE1 ASN 471 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 3kzwE1 GLY 472 H 0.04 0.28 -0.21 -0.55 8.43 7.99 3kzwE1 GLY 472 HA2 0.11 0.19 0.32 -0.51 4.01 4.12 3kzwE1 GLY 472 HA3 0.09 0.30 0.88 -0.51 4.01 4.76 3kzwE1 PRO 473 HA 0.06 -0.07 0.48 -0.51 4.44 4.40 3kzwE1 PRO 473 HB2 0.09 0.00 0.10 -0.04 2.28 2.43 3kzwE1 PRO 473 HB3 0.08 -0.02 0.12 -0.04 2.02 2.17 3kzwE1 PRO 473 HG2 0.22 0.06 -0.07 -0.04 2.03 2.20 3kzwE1 PRO 473 HG3 0.14 0.13 0.06 -0.04 2.03 2.32 3kzwE1 PRO 473 HD2 0.24 0.13 0.13 -0.04 3.68 4.14 3kzwE1 PRO 473 HD3 0.17 0.29 0.18 -0.04 3.65 4.24 3kzwE1 LYS 474 H 0.05 -0.02 0.04 -0.55 8.42 7.93 3kzwE1 LYS 474 HA 0.00 0.07 0.25 -0.75 4.32 3.88 3kzwE1 LYS 474 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 3kzwE1 LYS 474 HB3 0.03 0.04 -0.03 -0.04 1.79 1.79 3kzwE1 LYS 474 HG2 0.01 -0.10 -0.61 -0.04 1.46 0.73 3kzwE1 LYS 474 HG3 0.03 -0.09 -0.11 -0.04 1.46 1.26 3kzwE1 LYS 474 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 3kzwE1 LYS 474 HD3 0.02 0.16 -0.03 -0.04 1.68 1.79 3kzwE1 LYS 474 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3kzwE1 LYS 474 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 3kzwE1 GLY 475 H -0.07 0.50 0.32 -0.55 8.43 8.63 3kzwE1 GLY 475 HA2 -0.25 -0.08 0.30 -0.51 4.01 3.47 3kzwE1 GLY 475 HA3 -0.06 0.23 0.86 -0.51 4.01 4.53 3kzwE1 PRO 476 HA -0.32 0.21 0.62 -0.51 4.44 4.44 3kzwE1 PRO 476 HB2 -0.13 -0.05 -0.01 -0.04 2.28 2.05 3kzwE1 PRO 476 HB3 -0.21 -0.03 0.13 -0.04 2.02 1.87 3kzwE1 PRO 476 HG2 -0.10 0.06 0.10 -0.04 2.03 2.05 3kzwE1 PRO 476 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 3kzwE1 PRO 476 HD2 -0.05 0.21 0.22 -0.04 3.68 4.02 3kzwE1 PRO 476 HD3 -0.39 0.07 0.14 -0.04 3.65 3.44 3kzwE1 THR 477 H -0.10 0.47 0.32 -0.55 8.28 8.42 3kzwE1 THR 477 HA -0.05 0.30 0.66 -0.75 4.39 4.55 3kzwE1 THR 477 HB 0.09 -0.05 -0.01 -0.04 4.32 4.31 3kzwE1 THR 477 HG23 -0.05 0.02 -0.21 -0.04 1.22 0.94 3kzwE1 GLY 478 H -0.04 0.06 0.06 -0.55 8.43 7.97 3kzwE1 GLY 478 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.73 3kzwE1 GLY 478 HA3 -0.05 0.16 0.56 -0.51 4.01 4.17 3kzwE1 PHE 479 H 0.15 0.04 -0.07 -0.55 8.34 7.90 3kzwE1 PHE 479 HA -0.04 0.08 0.18 -0.75 4.62 4.08 3kzwE1 PHE 479 HB2 -0.04 0.21 -0.08 -0.04 3.15 3.20 3kzwE1 PHE 479 HB3 -0.03 -0.09 -0.17 -0.04 3.06 2.73 3kzwE1 PHE 479 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.08 3kzwE1 PHE 479 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 3kzwE1 PHE 479 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 3kzwE1 MET 480 H -0.75 0.16 0.05 -0.55 8.47 7.39 3kzwE1 MET 480 HA -0.37 -0.04 0.29 -0.75 4.52 3.65 3kzwE1 MET 480 HB2 -0.12 0.36 0.26 -0.04 2.15 2.60 3kzwE1 MET 480 HB3 -0.17 -0.04 -0.02 -0.04 2.03 1.76 3kzwE1 MET 480 HG2 0.25 -0.03 -0.46 -0.04 2.63 2.35 3kzwE1 MET 480 HG3 0.08 -0.01 -0.17 -0.04 2.56 2.42 3kzwE1 MET 480 HE3 -0.82 -0.01 -0.10 -0.04 2.10 1.13 3kzwE1 ILE 481 H -0.16 0.51 -0.53 -0.55 8.25 7.51 3kzwE1 ILE 481 HA -0.16 0.00 0.33 -0.75 4.18 3.60 3kzwE1 ILE 481 HB -0.09 0.18 0.09 -0.04 1.89 2.03 3kzwE1 ILE 481 HG12 -0.13 0.04 0.00 -0.04 1.49 1.36 3kzwE1 ILE 481 HG13 -0.13 0.04 -0.08 -0.04 1.21 0.99 3kzwE1 ILE 481 HG23 -0.06 -0.02 -0.23 -0.04 0.93 0.59 3kzwE1 ILE 481 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.79 3kzwE1 PRO 482 HA -0.04 0.08 0.40 -0.51 4.44 4.37 3kzwE1 PRO 482 HB2 -0.09 0.02 -0.06 -0.04 2.28 2.10 3kzwE1 PRO 482 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 3kzwE1 PRO 482 HG2 -0.08 0.11 -0.02 -0.04 2.03 2.00 3kzwE1 PRO 482 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.03 3kzwE1 PRO 482 HD2 -0.20 -0.12 -0.08 -0.04 3.68 3.23 3kzwE1 PRO 482 HD3 -0.10 0.29 0.07 -0.04 3.65 3.88 3kzwE1 THR 483 H -0.16 0.08 -0.40 -0.55 8.28 7.25 3kzwE1 THR 483 HA -0.05 0.07 0.26 -0.75 4.39 3.91 3kzwE1 THR 483 HB -0.19 0.07 0.07 -0.04 4.32 4.22 3kzwE1 THR 483 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 3kzwE1 ILE 484 H -0.08 0.69 -0.03 -0.55 8.25 8.27 3kzwE1 ILE 484 HA 0.13 0.01 0.34 -0.75 4.18 3.91 3kzwE1 ILE 484 HB -0.05 0.08 0.02 -0.04 1.89 1.90 3kzwE1 ILE 484 HG12 -0.12 0.17 0.00 -0.04 1.49 1.50 3kzwE1 ILE 484 HG13 0.02 -0.01 -0.11 -0.04 1.21 1.07 3kzwE1 ILE 484 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.91 3kzwE1 ILE 484 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 3kzwE1 VAL 485 H 0.00 0.57 -0.14 -0.55 8.24 8.13 3kzwE1 VAL 485 HA 0.05 0.04 0.39 -0.75 4.13 3.85 3kzwE1 VAL 485 HB -0.01 0.10 0.10 -0.04 2.12 2.27 3kzwE1 VAL 485 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 3kzwE1 VAL 485 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 3kzwE1 GLN 486 H 0.03 0.48 -0.25 -0.55 8.47 8.19 3kzwE1 GLN 486 HA 0.02 0.01 0.38 -0.75 4.36 4.02 3kzwE1 GLN 486 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 3kzwE1 GLN 486 HB3 0.03 0.11 0.08 -0.04 2.02 2.21 3kzwE1 GLN 486 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.24 3kzwE1 GLN 486 HG3 0.02 -0.01 -0.18 -0.04 2.39 2.18 3kzwE1 GLN 486 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 3kzwE1 GLN 486 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 3kzwE1 TRP 487 H 0.25 0.42 -0.26 -0.55 7.97 7.84 3kzwE1 TRP 487 HA -0.00 0.01 0.43 -0.75 4.62 4.31 3kzwE1 TRP 487 HB2 0.01 -0.02 0.04 -0.04 3.23 3.21 3kzwE1 TRP 487 HB3 0.02 0.12 0.11 -0.04 3.23 3.43 3kzwE1 TRP 487 HD1 0.02 -0.03 -0.10 -0.04 7.22 7.07 3kzwE1 TRP 487 HE1 0.03 -0.06 -0.06 -0.04 10.20 10.08 3kzwE1 TRP 487 HE3 0.05 0.11 -0.18 -0.04 7.59 7.54 3kzwE1 TRP 487 HZ2 0.04 -0.05 -0.08 -0.04 7.44 7.30 3kzwE1 TRP 487 HZ3 0.06 0.02 -0.12 -0.04 7.13 7.05 3kzwE1 TRP 487 HH2 0.04 0.00 -0.09 -0.04 7.19 7.10 3kzwE1 LEU 488 H 0.22 0.63 -0.13 -0.55 8.37 8.54 3kzwE1 LEU 488 HA -0.30 -0.00 0.38 -0.75 4.35 3.68 3kzwE1 LEU 488 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 3kzwE1 LEU 488 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 3kzwE1 LEU 488 HG 0.38 0.10 -0.05 -0.04 1.64 2.04 3kzwE1 LEU 488 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.83 3kzwE1 LEU 488 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.95 3kzwE1 LYS 489 H -0.03 0.44 -0.33 -0.55 8.42 7.95 3kzwE1 LYS 489 HA -0.05 0.05 0.40 -0.75 4.32 3.96 3kzwE1 LYS 489 HB2 -0.02 0.18 0.10 -0.04 1.87 2.08 3kzwE1 LYS 489 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.65 3kzwE1 LYS 489 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 3kzwE1 LYS 489 HG3 -0.01 0.14 -0.02 -0.04 1.46 1.53 3kzwE1 LYS 489 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 3kzwE1 LYS 489 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.54 3kzwE1 LYS 489 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 3kzwE1 LYS 489 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3kzwE1 GLN 490 H -0.22 0.35 -0.69 -0.55 8.47 7.37 3kzwE1 GLN 490 HA -0.11 0.12 0.67 -0.75 4.36 4.28 3kzwE1 GLN 490 HB2 -0.24 0.13 0.08 -0.04 2.15 2.08 3kzwE1 GLN 490 HB3 -0.13 -0.11 0.15 -0.04 2.02 1.89 3kzwE1 GLN 490 HG2 -0.05 -0.06 -0.06 -0.04 2.40 2.19 3kzwE1 GLN 490 HG3 -0.06 0.15 -0.10 -0.04 2.39 2.33 3kzwE1 GLN 490 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.80 3kzwE1 GLN 490 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 3kzwE1 GLN 491 H -0.25 0.41 -0.46 -0.55 8.47 7.63 3kzwE1 GLN 491 HA -0.26 0.13 0.55 -0.75 4.36 4.02 3kzwE1 GLN 491 HB2 -0.25 0.14 0.05 -0.04 2.15 2.05 3kzwE1 GLN 491 HB3 -0.25 -0.05 0.04 -0.04 2.02 1.72 3kzwE1 GLN 491 HG2 -0.83 0.14 -0.00 -0.04 2.40 1.67 3kzwE1 GLN 491 HG3 -0.78 -0.07 -0.04 -0.04 2.39 1.46 3kzwE1 GLN 491 HE21 -0.24 -0.07 -0.06 -0.04 6.97 6.57 3kzwE1 GLN 491 HE22 -0.30 0.00 -0.03 -0.04 7.69 7.32