============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 6 1.000 -9.970 29.377 29.391 -99.200 -91.000 TYR 10 0.840 -9.551 31.653 25.308 -99.200 -91.000 PHE 21 1.000 -11.272 26.457 24.252 -99.200 -91.000 PHE 22 1.000 -15.911 28.049 27.276 -99.200 -91.000 PHE 34 1.000 4.940 4.831 22.381 -99.200 -91.000 TRP 36 1.040 9.298 5.067 15.436 -99.200 -91.000 TRP6 36 1.020 11.109 5.022 13.927 -99.200 -91.000 TYR 49 0.840 11.304 -7.514 22.221 -99.200 -91.000 HIS 50 0.900 4.519 0.299 23.652 -99.200 -91.000 TYR 59 0.840 -1.216 17.048 15.421 -99.200 -91.000 PHE 64 1.000 4.415 3.672 16.860 -99.200 -91.000 PHE 73 1.000 12.573 -5.032 26.889 -99.200 -91.000 HIS 75 0.900 11.750 5.375 30.189 -99.200 -91.000 TYR 79 0.840 15.988 0.649 21.030 -99.200 -91.000 TYR 81 0.840 11.647 12.270 25.565 -99.200 -91.000 PHE 130 1.000 12.906 27.010 36.505 -99.200 -91.000 TRP 144 1.040 16.124 10.524 21.414 -99.200 -91.000 TRP6 144 1.020 14.201 9.143 21.539 -99.200 -91.000 HIS 154 0.900 24.790 29.920 30.993 -99.200 -91.000 HIS 162 0.900 29.645 32.325 26.212 -99.200 -91.000 PHE 163 1.000 26.216 28.994 21.839 -99.200 -91.000 PHE 166 1.000 27.272 28.198 16.909 -99.200 -91.000 PHE 167 1.000 22.645 28.112 18.333 -99.200 -91.000 PHE 181 1.000 -6.659 26.434 31.853 -99.200 -91.000 TRP 191 1.040 -5.485 31.581 32.606 -99.200 -91.000 TRP6 191 1.020 -7.293 33.079 32.839 -99.200 -91.000 TYR 198 0.840 4.454 37.639 34.662 -99.200 -91.000 TYR 221 0.840 6.247 32.224 20.358 -99.200 -91.000 PHE 226 1.000 -6.307 26.274 23.967 -99.200 -91.000 TRP 237 1.040 7.204 42.839 19.875 -99.200 -91.000 TRP6 237 1.020 9.053 41.419 20.264 -99.200 -91.000 TYR 242 0.840 13.316 41.586 16.548 -99.200 -91.000 TRP 262 1.040 -8.362 36.066 17.541 -99.200 -91.000 TRP6 262 1.020 -8.424 33.770 18.092 -99.200 -91.000 TRP 275 1.040 -8.524 26.264 17.875 -99.200 -91.000 TRP6 275 1.020 -8.713 27.798 19.666 -99.200 -91.000 HIS 277 0.900 -12.845 23.631 19.728 -99.200 -91.000 HIS 284 0.900 1.976 22.488 22.184 -99.200 -91.000 PHE 285 1.000 0.683 30.766 17.479 -99.200 -91.000 PHE 291 1.000 17.937 37.827 11.717 -99.200 -91.000 HIS 292 0.900 14.549 36.704 5.029 -99.200 -91.000 HIS 297 0.900 31.123 42.459 17.374 -99.200 -91.000 TRP 308 1.040 40.244 7.147 23.402 -99.200 -91.000 TRP6 308 1.020 37.997 6.421 23.563 -99.200 -91.000 PHE 311 1.000 36.394 1.028 25.671 -99.200 -91.000 PHE 315 1.000 32.909 -0.972 22.616 -99.200 -91.000 HIS 316 0.900 37.835 -3.734 16.519 -99.200 -91.000 TYR 317 0.840 33.387 5.767 19.496 -99.200 -91.000 PHE 326 1.000 35.931 19.353 29.918 -99.200 -91.000 HIS 329 0.900 33.276 12.665 34.870 -99.200 -91.000 TRP 331 1.040 32.746 15.149 29.057 -99.200 -91.000 TRP6 331 1.020 30.418 14.840 28.908 -99.200 -91.000 HIS 351 0.900 30.787 10.196 30.681 -99.200 -91.000 PHE 355 1.000 41.011 8.747 30.815 -99.200 -91.000 PHE 360 1.000 37.764 5.102 28.742 -99.200 -91.000 TYR 364 0.840 22.892 4.015 30.969 -99.200 -91.000 TRP 386 1.040 16.749 -4.586 30.839 -99.200 -91.000 TRP6 386 1.020 14.770 -4.107 32.039 -99.200 -91.000 TYR 389 0.840 23.404 -3.792 33.016 -99.200 -91.000 PHE 395 1.000 24.473 -10.846 32.965 -99.200 -91.000 TRP 403 1.040 36.119 -2.332 30.118 -99.200 -91.000 TRP6 403 1.020 34.633 -1.689 31.834 -99.200 -91.000 PHE 415 1.000 30.472 -0.192 27.175 -99.200 -91.000 PHE 426 1.000 31.719 -1.449 35.652 -99.200 -91.000 PHE 427 1.000 20.773 0.680 34.698 -99.200 -91.000 PHE 433 1.000 14.638 0.024 36.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4xA1 THR 7 HA -0.09 -0.08 0.15 -0.75 4.39 3.63 3m4xA1 THR 7 HB -0.10 -0.04 0.09 -0.04 4.32 4.23 3m4xA1 THR 7 HG23 -0.06 -0.01 0.03 -0.04 1.22 1.14 3m4xA1 LEU 8 H -0.13 0.07 0.05 -0.55 8.37 7.81 3m4xA1 LEU 8 HA -0.33 0.16 0.53 -0.75 4.35 3.96 3m4xA1 LEU 8 HB2 -0.16 -0.09 -0.00 -0.04 1.64 1.35 3m4xA1 LEU 8 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 3m4xA1 LEU 8 HG -0.11 0.06 0.02 -0.04 1.64 1.57 3m4xA1 LEU 8 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 3m4xA1 LEU 8 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.65 3m4xA1 PRO 9 HA -0.04 0.12 0.60 -0.51 4.44 4.61 3m4xA1 PRO 9 HB2 -0.11 -0.27 0.08 -0.04 2.28 1.94 3m4xA1 PRO 9 HB3 0.14 0.09 0.11 -0.04 2.02 2.32 3m4xA1 PRO 9 HG2 -0.44 0.06 0.12 -0.04 2.03 1.72 3m4xA1 PRO 9 HG3 -0.21 0.22 0.10 -0.04 2.03 2.09 3m4xA1 PRO 9 HD2 -0.61 0.00 0.22 -0.04 3.68 3.25 3m4xA1 PRO 9 HD3 -0.58 0.31 0.26 -0.04 3.65 3.60 3m4xA1 GLN 10 H 0.02 0.24 0.19 -0.55 8.47 8.37 3m4xA1 GLN 10 HA -0.01 0.11 0.29 -0.75 4.36 4.00 3m4xA1 GLN 10 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 3m4xA1 GLN 10 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3m4xA1 GLN 10 HG2 0.01 0.04 0.07 -0.04 2.40 2.49 3m4xA1 GLN 10 HG3 -0.00 0.11 0.13 -0.04 2.39 2.58 3m4xA1 GLN 10 HE21 0.08 0.05 0.07 -0.04 6.97 7.13 3m4xA1 GLN 10 HE22 0.06 0.02 0.06 -0.04 7.69 7.78 3m4xA1 GLN 11 H 0.19 0.12 -0.19 -0.55 8.47 8.05 3m4xA1 GLN 11 HA 0.16 0.09 0.40 -0.75 4.36 4.25 3m4xA1 GLN 11 HB2 0.60 0.02 0.01 -0.04 2.15 2.74 3m4xA1 GLN 11 HB3 0.35 0.02 0.04 -0.04 2.02 2.39 3m4xA1 GLN 11 HG2 0.18 -0.00 0.06 -0.04 2.40 2.60 3m4xA1 GLN 11 HG3 0.16 -0.00 0.05 -0.04 2.39 2.56 3m4xA1 GLN 11 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 3m4xA1 GLN 11 HE22 0.12 -0.01 0.05 -0.04 7.69 7.81 3m4xA1 PHE 12 H 0.16 0.20 -0.31 -0.55 8.34 7.83 3m4xA1 PHE 12 HA 0.07 0.01 0.50 -0.75 4.62 4.44 3m4xA1 PHE 12 HB2 -1.41 -0.02 0.07 -0.04 3.15 1.74 3m4xA1 PHE 12 HB3 -0.34 0.27 0.15 -0.04 3.06 3.10 3m4xA1 PHE 12 HD2 -0.27 -0.01 -0.09 -0.04 7.28 6.87 3m4xA1 PHE 12 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 3m4xA1 PHE 12 HZ -0.09 0.05 -0.04 -0.04 7.32 7.20 3m4xA1 ILE 13 H 0.09 0.55 -0.10 -0.55 8.25 8.25 3m4xA1 ILE 13 HA -0.17 0.03 0.40 -0.75 4.18 3.68 3m4xA1 ILE 13 HB -0.09 0.10 0.09 -0.04 1.89 1.95 3m4xA1 ILE 13 HG12 -0.71 -0.02 -0.04 -0.04 1.49 0.68 3m4xA1 ILE 13 HG13 -0.08 0.10 -0.16 -0.04 1.21 1.02 3m4xA1 ILE 13 HG23 -0.35 -0.01 -0.13 -0.04 0.93 0.39 3m4xA1 ILE 13 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.48 3m4xA1 LYS 14 H 0.05 0.52 -0.15 -0.55 8.42 8.28 3m4xA1 LYS 14 HA 0.05 0.04 0.48 -0.75 4.32 4.13 3m4xA1 LYS 14 HB2 0.06 0.07 0.11 -0.04 1.87 2.07 3m4xA1 LYS 14 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 3m4xA1 LYS 14 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 3m4xA1 LYS 14 HG3 0.04 0.34 0.09 -0.04 1.46 1.89 3m4xA1 LYS 14 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 3m4xA1 LYS 14 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.66 3m4xA1 LYS 14 HE2 0.06 -0.07 -0.16 -0.04 2.99 2.78 3m4xA1 LYS 14 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 3m4xA1 LYS 15 H 0.06 0.48 -0.14 -0.55 8.42 8.26 3m4xA1 LYS 15 HA -0.07 0.01 0.39 -0.75 4.32 3.89 3m4xA1 LYS 15 HB2 0.07 0.09 0.21 -0.04 1.87 2.21 3m4xA1 LYS 15 HB3 -0.10 0.09 0.23 -0.04 1.79 1.98 3m4xA1 LYS 15 HG2 -0.67 -0.02 -0.10 -0.04 1.46 0.63 3m4xA1 LYS 15 HG3 -0.20 -0.01 0.08 -0.04 1.46 1.28 3m4xA1 LYS 15 HD2 0.15 0.03 0.06 -0.04 1.69 1.89 3m4xA1 LYS 15 HD3 0.15 -0.02 0.03 -0.04 1.68 1.80 3m4xA1 LYS 15 HE2 -0.11 0.04 0.04 -0.04 2.99 2.92 3m4xA1 LYS 15 HE3 0.05 -0.04 0.05 -0.04 2.99 3.01 3m4xA1 TYR 16 H 0.05 0.59 -0.15 -0.55 8.29 8.22 3m4xA1 TYR 16 HA -0.11 -0.01 0.46 -0.75 4.56 4.14 3m4xA1 TYR 16 HB2 -0.08 0.15 0.06 -0.04 3.06 3.15 3m4xA1 TYR 16 HB3 -0.13 -0.03 0.01 -0.04 2.98 2.79 3m4xA1 TYR 16 HD2 -0.61 0.13 0.02 -0.04 7.15 6.64 3m4xA1 TYR 16 HE2 0.07 0.02 -0.08 -0.04 6.85 6.83 3m4xA1 ARG 17 H 0.22 0.56 -0.14 -0.55 8.46 8.55 3m4xA1 ARG 17 HA 0.10 0.01 0.65 -0.75 4.34 4.35 3m4xA1 ARG 17 HB2 0.10 0.12 0.24 -0.04 1.90 2.32 3m4xA1 ARG 17 HB3 0.08 -0.05 -0.01 -0.04 1.80 1.78 3m4xA1 ARG 17 HG2 0.37 -0.08 0.05 -0.04 1.67 1.97 3m4xA1 ARG 17 HG3 0.23 0.25 0.01 -0.04 1.67 2.11 3m4xA1 ARG 17 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 3m4xA1 ARG 17 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.24 3m4xA1 LEU 18 H 0.02 0.56 -0.07 -0.55 8.37 8.33 3m4xA1 LEU 18 HA 0.01 0.02 0.49 -0.75 4.35 4.13 3m4xA1 LEU 18 HB2 -0.04 0.18 0.20 -0.04 1.64 1.94 3m4xA1 LEU 18 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3m4xA1 LEU 18 HG 0.01 0.06 0.08 -0.04 1.64 1.75 3m4xA1 LEU 18 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 3m4xA1 LEU 18 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 3m4xA1 LEU 19 H -0.08 0.37 -0.02 -0.55 8.37 8.09 3m4xA1 LEU 19 HA 0.07 0.06 0.39 -0.75 4.35 4.12 3m4xA1 LEU 19 HB2 -0.29 0.03 0.14 -0.04 1.64 1.48 3m4xA1 LEU 19 HB3 -0.03 -0.00 -0.08 -0.04 1.64 1.48 3m4xA1 LEU 19 HG -1.00 -0.04 0.01 -0.04 1.64 0.58 3m4xA1 LEU 19 HD13 -0.24 -0.00 0.01 -0.04 0.93 0.66 3m4xA1 LEU 19 HD23 -0.69 0.01 -0.04 -0.04 0.89 0.13 3m4xA1 LEU 20 H -0.01 0.46 -0.21 -0.55 8.37 8.05 3m4xA1 LEU 20 HA -0.00 0.14 0.56 -0.75 4.35 4.29 3m4xA1 LEU 20 HB2 -0.19 0.27 0.09 -0.04 1.64 1.77 3m4xA1 LEU 20 HB3 -0.29 -0.21 -0.13 -0.04 1.64 0.96 3m4xA1 LEU 20 HG -0.10 -0.02 -0.06 -0.04 1.64 1.42 3m4xA1 LEU 20 HD13 -0.94 -0.01 -0.11 -0.04 0.93 -0.17 3m4xA1 LEU 20 HD23 -0.41 0.01 -0.10 -0.04 0.89 0.35 3m4xA1 GLY 21 H -0.01 0.46 -0.13 -0.55 8.43 8.20 3m4xA1 GLY 21 HA2 -0.01 0.13 0.36 -0.51 4.01 3.98 3m4xA1 GLY 21 HA3 -0.03 0.01 0.59 -0.51 4.01 4.07 3m4xA1 GLU 22 H -0.04 0.21 0.26 -0.55 8.60 8.48 3m4xA1 GLU 22 HA -0.03 0.13 0.45 -0.75 4.29 4.08 3m4xA1 GLU 22 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 3m4xA1 GLU 22 HB3 -0.02 0.02 0.12 -0.04 1.99 2.06 3m4xA1 GLU 22 HG2 -0.04 0.00 0.13 -0.04 2.34 2.39 3m4xA1 GLU 22 HG3 -0.05 0.03 -0.19 -0.04 2.34 2.09 3m4xA1 GLU 23 H -0.11 0.33 -0.11 -0.55 8.60 8.17 3m4xA1 GLU 23 HA -0.13 0.06 0.46 -0.75 4.29 3.92 3m4xA1 GLU 23 HB2 -0.14 0.02 0.13 -0.04 2.09 2.05 3m4xA1 GLU 23 HB3 -0.24 0.16 0.03 -0.04 1.99 1.90 3m4xA1 GLU 23 HG2 -0.40 -0.07 -0.11 -0.04 2.34 1.73 3m4xA1 GLU 23 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.26 3m4xA1 ALA 24 H -0.18 0.33 -0.80 -0.55 8.40 7.21 3m4xA1 ALA 24 HA -0.48 0.01 0.18 -0.75 4.34 3.29 3m4xA1 ALA 24 HB3 -0.24 0.05 0.03 -0.04 1.41 1.21 3m4xA1 SER 25 H -0.13 0.33 -0.34 -0.55 8.46 7.78 3m4xA1 SER 25 HA 0.05 0.03 0.39 -0.75 4.49 4.20 3m4xA1 SER 25 HB2 -0.03 0.09 0.10 -0.04 3.95 4.06 3m4xA1 SER 25 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 3m4xA1 ASP 26 H -0.13 0.25 -0.09 -0.55 8.40 7.89 3m4xA1 ASP 26 HA -0.02 0.07 0.49 -0.75 4.63 4.41 3m4xA1 ASP 26 HB2 -0.10 0.07 0.08 -0.04 2.71 2.71 3m4xA1 ASP 26 HB3 0.07 0.07 0.08 -0.04 2.70 2.89 3m4xA1 PHE 27 H -0.39 0.37 -0.34 -0.55 8.34 7.42 3m4xA1 PHE 27 HA -0.43 -0.02 0.35 -0.75 4.62 3.76 3m4xA1 PHE 27 HB2 -1.04 -0.01 0.00 -0.04 3.15 2.06 3m4xA1 PHE 27 HB3 -0.83 0.19 0.14 -0.04 3.06 2.52 3m4xA1 PHE 27 HD2 -0.37 -0.04 -0.02 -0.04 7.28 6.81 3m4xA1 PHE 27 HE2 -0.76 0.01 -0.04 -0.04 7.38 6.55 3m4xA1 PHE 27 HZ -0.81 -0.03 -0.06 -0.04 7.32 6.38 3m4xA1 PHE 28 H -0.42 0.62 0.02 -0.55 8.34 8.01 3m4xA1 PHE 28 HA -0.30 0.04 0.44 -0.75 4.62 4.05 3m4xA1 PHE 28 HB2 -0.05 0.07 0.08 -0.04 3.15 3.22 3m4xA1 PHE 28 HB3 -0.05 -0.02 0.01 -0.04 3.06 2.95 3m4xA1 PHE 28 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 3m4xA1 PHE 28 HE2 -0.00 -0.03 -0.09 -0.04 7.38 7.22 3m4xA1 PHE 28 HZ 0.04 0.06 -0.01 -0.04 7.32 7.37 3m4xA1 SER 29 H 0.02 0.50 -0.27 -0.55 8.46 8.17 3m4xA1 SER 29 HA 0.04 0.01 0.40 -0.75 4.49 4.19 3m4xA1 SER 29 HB2 0.04 -0.03 0.09 -0.04 3.95 4.01 3m4xA1 SER 29 HB3 0.02 0.09 0.19 -0.04 3.93 4.19 3m4xA1 ALA 30 H 0.00 0.46 -0.26 -0.55 8.40 8.06 3m4xA1 ALA 30 HA 0.06 0.04 0.49 -0.75 4.34 4.17 3m4xA1 ALA 30 HB3 0.14 0.04 -0.04 -0.04 1.41 1.50 3m4xA1 LEU 31 H -0.08 0.34 -0.22 -0.55 8.37 7.87 3m4xA1 LEU 31 HA 0.01 0.02 0.27 -0.75 4.35 3.90 3m4xA1 LEU 31 HB2 -0.15 0.02 0.24 -0.04 1.64 1.71 3m4xA1 LEU 31 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.52 3m4xA1 LEU 31 HG 0.02 -0.00 -0.00 -0.04 1.64 1.62 3m4xA1 LEU 31 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 3m4xA1 LEU 31 HD23 -0.51 -0.03 -0.07 -0.04 0.89 0.24 3m4xA1 GLU 32 H 0.01 0.39 -0.18 -0.55 8.60 8.27 3m4xA1 GLU 32 HA -0.01 0.20 0.68 -0.75 4.29 4.41 3m4xA1 GLU 32 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 3m4xA1 GLU 32 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.88 3m4xA1 GLU 32 HG2 0.03 0.44 0.15 -0.04 2.34 2.92 3m4xA1 GLU 32 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 3m4xA1 GLN 33 H 0.02 0.35 -0.10 -0.55 8.47 8.20 3m4xA1 GLN 33 HA 0.01 0.22 1.07 -0.75 4.36 4.91 3m4xA1 GLN 33 HB2 0.02 0.16 0.11 -0.04 2.15 2.40 3m4xA1 GLN 33 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 3m4xA1 GLN 33 HG2 0.01 -0.06 -0.22 -0.04 2.40 2.09 3m4xA1 GLN 33 HG3 0.02 -0.08 -0.01 -0.04 2.39 2.27 3m4xA1 GLN 33 HE21 0.00 -0.04 -0.00 -0.04 6.97 6.89 3m4xA1 GLN 33 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.54 3m4xA1 GLY 34 H 0.03 0.32 -0.05 -0.55 8.43 8.19 3m4xA1 GLY 34 HA2 0.04 -0.02 0.34 -0.51 4.01 3.87 3m4xA1 GLY 34 HA3 0.06 0.10 0.35 -0.51 4.01 4.00 3m4xA1 SER 35 H 0.05 0.09 0.15 -0.55 8.46 8.20 3m4xA1 SER 35 HA 0.04 0.18 0.81 -0.75 4.49 4.77 3m4xA1 SER 35 HB2 0.04 0.07 -0.11 -0.04 3.95 3.92 3m4xA1 SER 35 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 3m4xA1 VAL 36 H 0.04 0.18 0.10 -0.55 8.24 8.01 3m4xA1 VAL 36 HA 0.07 0.01 0.53 -0.75 4.13 3.98 3m4xA1 VAL 36 HB 0.04 -0.01 0.10 -0.04 2.12 2.22 3m4xA1 VAL 36 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.79 3m4xA1 VAL 36 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 3m4xA1 LYS 37 H 0.08 0.05 0.19 -0.55 8.42 8.18 3m4xA1 LYS 37 HA 0.07 0.12 0.54 -0.75 4.32 4.29 3m4xA1 LYS 37 HB2 0.08 -0.16 0.13 -0.04 1.87 1.88 3m4xA1 LYS 37 HB3 0.07 0.06 0.10 -0.04 1.79 1.98 3m4xA1 LYS 37 HG2 0.09 0.07 0.11 -0.04 1.46 1.69 3m4xA1 LYS 37 HG3 0.09 -0.28 0.15 -0.04 1.46 1.39 3m4xA1 LYS 37 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 3m4xA1 LYS 37 HD3 0.07 0.13 -0.13 -0.04 1.68 1.70 3m4xA1 LYS 37 HE2 0.09 0.10 0.07 -0.04 2.99 3.21 3m4xA1 LYS 37 HE3 0.07 -0.09 0.09 -0.04 2.99 3.03 3m4xA1 LYS 38 H 0.08 0.21 0.24 -0.55 8.42 8.39 3m4xA1 LYS 38 HA 0.09 0.12 0.98 -0.75 4.32 4.75 3m4xA1 LYS 38 HB2 0.09 -0.07 -0.00 -0.04 1.87 1.86 3m4xA1 LYS 38 HB3 0.10 0.07 -0.00 -0.04 1.79 1.91 3m4xA1 LYS 38 HG2 0.06 0.01 -0.16 -0.04 1.46 1.33 3m4xA1 LYS 38 HG3 0.06 0.05 -0.54 -0.04 1.46 0.99 3m4xA1 LYS 38 HD2 0.06 -0.05 -0.09 -0.04 1.69 1.57 3m4xA1 LYS 38 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.61 3m4xA1 LYS 38 HE2 0.05 0.17 -0.02 -0.04 2.99 3.15 3m4xA1 LYS 38 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.92 3m4xA1 GLY 39 H 0.13 0.18 0.24 -0.55 8.43 8.44 3m4xA1 GLY 39 HA2 0.16 0.04 0.98 -0.51 4.01 4.68 3m4xA1 GLY 39 HA3 0.08 0.00 0.41 -0.51 4.01 4.00 3m4xA1 PHE 40 H -0.09 0.59 0.38 -0.55 8.34 8.66 3m4xA1 PHE 40 HA 0.13 0.09 0.73 -0.75 4.62 4.81 3m4xA1 PHE 40 HB2 0.20 0.01 -0.26 -0.04 3.15 3.06 3m4xA1 PHE 40 HB3 0.14 -0.05 -0.26 -0.04 3.06 2.84 3m4xA1 PHE 40 HD2 0.21 0.07 -0.55 -0.04 7.28 6.97 3m4xA1 PHE 40 HE2 0.05 0.02 -0.33 -0.04 7.38 7.08 3m4xA1 PHE 40 HZ -0.80 -0.00 -0.20 -0.04 7.32 6.28 3m4xA1 ARG 41 H 0.39 0.51 0.30 -0.55 8.46 9.11 3m4xA1 ARG 41 HA -0.01 0.26 1.09 -0.75 4.34 4.92 3m4xA1 ARG 41 HB2 0.10 -0.06 0.01 -0.04 1.90 1.90 3m4xA1 ARG 41 HB3 0.00 0.26 -0.04 -0.04 1.80 1.99 3m4xA1 ARG 41 HG2 -0.15 -0.05 -0.47 -0.04 1.67 0.96 3m4xA1 ARG 41 HG3 -0.04 -0.10 -0.37 -0.04 1.67 1.12 3m4xA1 ARG 41 HD2 -0.12 0.10 -0.15 -0.04 3.22 3.01 3m4xA1 ARG 41 HD3 -0.12 -0.09 -0.20 -0.04 3.22 2.76 3m4xA1 TRP 42 H 0.16 0.41 0.22 -0.55 7.97 8.22 3m4xA1 TRP 42 HA 0.36 0.46 0.86 -0.75 4.62 5.55 3m4xA1 TRP 42 HB2 0.19 0.01 -0.02 -0.04 3.23 3.37 3m4xA1 TRP 42 HB3 0.38 -0.03 0.05 -0.04 3.23 3.59 3m4xA1 TRP 42 HD1 -0.25 0.02 -0.09 -0.04 7.22 6.85 3m4xA1 TRP 42 HE1 -0.24 0.07 0.03 -0.04 10.20 10.01 3m4xA1 TRP 42 HE3 -0.00 0.04 -0.47 -0.04 7.59 7.12 3m4xA1 TRP 42 HZ2 -0.03 0.06 -0.03 -0.04 7.44 7.40 3m4xA1 TRP 42 HZ3 -0.02 0.03 -0.12 -0.04 7.13 6.98 3m4xA1 TRP 42 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 3m4xA1 ASN 43 H 0.35 0.21 0.05 -0.55 8.53 8.60 3m4xA1 ASN 43 HA -0.30 0.20 0.80 -0.75 4.76 4.71 3m4xA1 ASN 43 HB2 -1.33 0.06 -0.14 -0.04 2.88 1.42 3m4xA1 ASN 43 HB3 -0.67 0.01 0.22 -0.04 2.79 2.30 3m4xA1 ASN 43 HD21 -1.60 0.47 0.14 -0.04 7.03 6.00 3m4xA1 ASN 43 HD22 -1.51 0.42 0.14 -0.04 7.74 6.75 3m4xA1 PRO 44 HA 0.28 -0.02 0.47 -0.51 4.44 4.66 3m4xA1 PRO 44 HB2 -0.07 0.18 -0.05 -0.04 2.28 2.31 3m4xA1 PRO 44 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 3m4xA1 PRO 44 HG2 -0.25 0.11 -0.00 -0.04 2.03 1.85 3m4xA1 PRO 44 HG3 -0.78 -0.04 -0.02 -0.04 2.03 1.16 3m4xA1 PRO 44 HD2 -0.20 0.12 0.21 -0.04 3.68 3.77 3m4xA1 PRO 44 HD3 -0.50 0.34 0.21 -0.04 3.65 3.65 3m4xA1 LEU 45 H -0.29 0.06 -0.31 -0.55 8.37 7.28 3m4xA1 LEU 45 HA -0.09 0.08 0.59 -0.75 4.35 4.17 3m4xA1 LEU 45 HB2 -0.43 0.13 -0.02 -0.04 1.64 1.28 3m4xA1 LEU 45 HB3 -0.16 0.06 0.03 -0.04 1.64 1.54 3m4xA1 LEU 45 HG -0.16 -0.13 -0.03 -0.04 1.64 1.28 3m4xA1 LEU 45 HD13 -0.10 0.01 -0.26 -0.04 0.93 0.54 3m4xA1 LEU 45 HD23 -0.03 0.06 -0.04 -0.04 0.89 0.84 3m4xA1 LYS 46 H -0.27 0.22 -0.32 -0.55 8.42 7.50 3m4xA1 LYS 46 HA -0.17 0.30 0.57 -0.75 4.32 4.27 3m4xA1 LYS 46 HB2 -0.72 -0.09 0.07 -0.04 1.87 1.09 3m4xA1 LYS 46 HB3 -0.79 0.06 0.00 -0.04 1.79 1.02 3m4xA1 LYS 46 HG2 -0.61 -0.13 -0.05 -0.04 1.46 0.63 3m4xA1 LYS 46 HG3 -0.96 -0.04 -0.08 -0.04 1.46 0.34 3m4xA1 LYS 46 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.50 3m4xA1 LYS 46 HD3 -0.20 0.05 -0.04 -0.04 1.68 1.45 3m4xA1 LYS 46 HE2 -0.27 0.07 -0.19 -0.04 2.99 2.56 3m4xA1 LYS 46 HE3 -0.27 -0.03 0.01 -0.04 2.99 2.66 3m4xA1 PRO 47 HA 0.04 -0.04 0.61 -0.51 4.44 4.55 3m4xA1 PRO 47 HB2 0.13 0.13 0.13 -0.04 2.28 2.63 3m4xA1 PRO 47 HB3 0.06 -0.11 0.12 -0.04 2.02 2.05 3m4xA1 PRO 47 HG2 0.09 0.03 0.10 -0.04 2.03 2.20 3m4xA1 PRO 47 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 3m4xA1 PRO 47 HD2 0.07 0.10 0.25 -0.04 3.68 4.05 3m4xA1 PRO 47 HD3 -0.01 0.38 0.32 -0.04 3.65 4.30 3m4xA1 ALA 48 H 0.05 0.11 0.22 -0.55 8.40 8.24 3m4xA1 ALA 48 HA 0.04 -0.09 0.35 -0.75 4.34 3.89 3m4xA1 ALA 48 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 3m4xA1 GLY 49 H 0.07 0.35 -0.19 -0.55 8.43 8.11 3m4xA1 GLY 49 HA2 0.05 0.12 0.22 -0.51 4.01 3.89 3m4xA1 GLY 49 HA3 0.13 0.22 0.29 -0.51 4.01 4.13 3m4xA1 LEU 50 H -0.22 0.04 -0.14 -0.55 8.37 7.50 3m4xA1 LEU 50 HA -0.49 0.12 0.38 -0.75 4.35 3.60 3m4xA1 LEU 50 HB2 -2.51 0.04 0.01 -0.04 1.64 -0.85 3m4xA1 LEU 50 HB3 -0.68 -0.07 0.05 -0.04 1.64 0.90 3m4xA1 LEU 50 HG -0.37 -0.04 -0.33 -0.04 1.64 0.86 3m4xA1 LEU 50 HD13 -0.61 0.01 -0.05 -0.04 0.93 0.24 3m4xA1 LEU 50 HD23 -0.42 0.00 -0.05 -0.04 0.89 0.38 3m4xA1 ASP 51 H -0.11 0.02 -0.26 -0.55 8.40 7.50 3m4xA1 ASP 51 HA -0.09 -0.00 0.21 -0.75 4.63 4.00 3m4xA1 ASP 51 HB2 -0.05 -0.04 0.07 -0.04 2.71 2.64 3m4xA1 ASP 51 HB3 0.01 0.15 0.09 -0.04 2.70 2.90 3m4xA1 VAL 53 HA 0.20 -0.18 0.30 -0.75 4.13 3.70 3m4xA1 VAL 53 HB 0.15 0.11 0.12 -0.04 2.12 2.46 3m4xA1 VAL 53 HG13 0.18 -0.03 -0.17 -0.04 0.97 0.90 3m4xA1 VAL 53 HG23 0.45 0.03 0.09 -0.04 0.95 1.47 3m4xA1 GLN 54 H -0.04 0.71 -0.83 -0.55 8.47 7.77 3m4xA1 GLN 54 HA -0.11 0.18 0.19 -0.75 4.36 3.87 3m4xA1 GLN 54 HB2 -0.09 0.10 0.08 -0.04 2.15 2.20 3m4xA1 GLN 54 HB3 -0.09 -0.13 -0.04 -0.04 2.02 1.73 3m4xA1 GLN 54 HG2 -0.10 -0.02 0.02 -0.04 2.40 2.26 3m4xA1 GLN 54 HG3 -0.11 0.11 -0.06 -0.04 2.39 2.29 3m4xA1 GLN 54 HE21 -0.07 -0.05 -0.05 -0.04 6.97 6.75 3m4xA1 GLN 54 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.62 3m4xA1 THR 55 H -0.10 0.53 0.21 -0.55 8.28 8.38 3m4xA1 THR 55 HA -0.22 0.04 0.43 -0.75 4.39 3.88 3m4xA1 THR 55 HB -0.50 0.01 0.05 -0.04 4.32 3.85 3m4xA1 THR 55 HG23 -0.85 -0.03 -0.11 -0.04 1.22 0.19 3m4xA1 TYR 56 H -0.01 0.17 -0.13 -0.55 8.29 7.77 3m4xA1 TYR 56 HA 0.01 0.16 0.57 -0.75 4.56 4.54 3m4xA1 TYR 56 HB2 0.05 0.07 -0.01 -0.04 3.06 3.13 3m4xA1 TYR 56 HB3 0.02 -0.08 0.07 -0.04 2.98 2.95 3m4xA1 TYR 56 HD2 0.09 0.08 -0.08 -0.04 7.15 7.19 3m4xA1 TYR 56 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.71 3m4xA1 HIS 57 H 0.11 0.39 -0.19 -0.55 8.41 8.18 3m4xA1 HIS 57 HA -0.05 0.06 0.88 -0.75 4.63 4.76 3m4xA1 HIS 57 HB2 0.01 -0.07 0.09 -0.04 3.26 3.25 3m4xA1 HIS 57 HB3 -0.02 0.14 0.19 -0.04 3.20 3.47 3m4xA1 HIS 57 HD2 -0.02 -0.02 -0.29 -0.04 6.97 6.60 3m4xA1 HIS 57 HE1 -0.52 0.21 0.02 -0.04 7.75 7.42 3m4xA1 SER 58 H 0.05 0.51 0.11 -0.55 8.46 8.58 3m4xA1 SER 58 HA -0.01 0.06 0.49 -0.75 4.49 4.27 3m4xA1 SER 58 HB2 0.08 0.28 0.01 -0.04 3.95 4.29 3m4xA1 SER 58 HB3 0.07 -0.02 -0.12 -0.04 3.93 3.83 3m4xA1 GLU 59 H -0.05 0.15 0.18 -0.55 8.60 8.34 3m4xA1 GLU 59 HA -0.09 0.20 0.83 -0.75 4.29 4.47 3m4xA1 GLU 59 HB2 -0.05 -0.05 0.09 -0.04 2.09 2.04 3m4xA1 GLU 59 HB3 -0.05 -0.01 0.18 -0.04 1.99 2.07 3m4xA1 GLU 59 HG2 -0.08 -0.04 -0.07 -0.04 2.34 2.11 3m4xA1 GLU 59 HG3 -0.07 0.09 0.05 -0.04 2.34 2.37 3m4xA1 GLU 60 H -0.05 -0.07 -0.27 -0.55 8.60 7.66 3m4xA1 GLU 60 HA -0.02 0.23 0.86 -0.75 4.29 4.61 3m4xA1 GLU 60 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.04 3m4xA1 GLU 60 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 3m4xA1 GLU 60 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 3m4xA1 GLU 60 HG3 -0.02 -0.07 -0.16 -0.04 2.34 2.05 3m4xA1 LEU 61 H -0.09 -0.03 -0.15 -0.55 8.37 7.55 3m4xA1 LEU 61 HA -0.00 -0.04 0.27 -0.75 4.35 3.83 3m4xA1 LEU 61 HB2 -0.16 0.11 -0.06 -0.04 1.64 1.48 3m4xA1 LEU 61 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 3m4xA1 LEU 61 HG -0.22 -0.11 -0.02 -0.04 1.64 1.25 3m4xA1 LEU 61 HD13 -0.78 -0.00 -0.17 -0.04 0.93 -0.07 3m4xA1 LEU 61 HD23 -0.65 0.00 -0.12 -0.04 0.89 0.08 3m4xA1 GLN 62 H 0.05 0.07 0.20 -0.55 8.47 8.25 3m4xA1 GLN 62 HA 0.08 0.22 0.67 -0.75 4.36 4.58 3m4xA1 GLN 62 HB2 0.05 -0.09 0.14 -0.04 2.15 2.21 3m4xA1 GLN 62 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 3m4xA1 GLN 62 HG2 0.03 0.08 0.02 -0.04 2.40 2.50 3m4xA1 GLN 62 HG3 0.04 -0.06 0.07 -0.04 2.39 2.39 3m4xA1 GLN 62 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 3m4xA1 GLN 62 HE22 0.02 0.01 0.00 -0.04 7.69 7.69 3m4xA1 PRO 63 HA 0.02 0.22 0.52 -0.51 4.44 4.69 3m4xA1 PRO 63 HB2 -0.04 0.11 -0.03 -0.04 2.28 2.29 3m4xA1 PRO 63 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 3m4xA1 PRO 63 HG2 0.00 -0.03 0.03 -0.04 2.03 2.00 3m4xA1 PRO 63 HG3 0.02 0.01 0.06 -0.04 2.03 2.09 3m4xA1 PRO 63 HD2 0.05 0.01 0.23 -0.04 3.68 3.92 3m4xA1 PRO 63 HD3 0.09 0.21 0.24 -0.04 3.65 4.15 3m4xA1 ALA 64 H -0.14 0.58 -0.19 -0.55 8.40 8.09 3m4xA1 ALA 64 HA -0.08 0.13 0.63 -0.75 4.34 4.27 3m4xA1 ALA 64 HB3 -0.10 -0.01 -0.15 -0.04 1.41 1.11 3m4xA1 PRO 65 HA -0.22 0.11 0.27 -0.51 4.44 4.09 3m4xA1 PRO 65 HB2 -1.62 0.06 -0.08 -0.04 2.28 0.60 3m4xA1 PRO 65 HB3 -0.45 0.02 0.07 -0.04 2.02 1.62 3m4xA1 PRO 65 HG2 -0.48 -0.03 -0.00 -0.04 2.03 1.49 3m4xA1 PRO 65 HG3 -0.24 0.06 0.06 -0.04 2.03 1.87 3m4xA1 PRO 65 HD2 -0.24 0.07 0.08 -0.04 3.68 3.56 3m4xA1 PRO 65 HD3 -0.14 0.15 0.20 -0.04 3.65 3.82 3m4xA1 TYR 66 H -0.17 0.07 -0.27 -0.55 8.29 7.37 3m4xA1 TYR 66 HA -0.05 0.23 0.82 -0.75 4.56 4.81 3m4xA1 TYR 66 HB2 -0.07 0.17 0.05 -0.04 3.06 3.17 3m4xA1 TYR 66 HB3 -0.07 0.01 0.17 -0.04 2.98 3.05 3m4xA1 TYR 66 HD2 -0.03 0.20 -0.18 -0.04 7.15 7.10 3m4xA1 TYR 66 HE2 0.00 0.10 -0.16 -0.04 6.85 6.75 3m4xA1 SER 67 H -0.06 0.28 -0.22 -0.55 8.46 7.90 3m4xA1 SER 67 HA -0.05 0.13 0.26 -0.75 4.49 4.07 3m4xA1 SER 67 HB2 -0.07 0.16 0.04 -0.04 3.95 4.04 3m4xA1 SER 67 HB3 -0.09 -0.04 -0.12 -0.04 3.93 3.64 3m4xA1 ASN 68 H -0.07 0.22 0.05 -0.55 8.53 8.18 3m4xA1 ASN 68 HA -0.04 0.08 0.41 -0.75 4.76 4.46 3m4xA1 ASN 68 HB2 -0.07 0.00 0.10 -0.04 2.88 2.87 3m4xA1 ASN 68 HB3 -0.07 0.07 -0.12 -0.04 2.79 2.62 3m4xA1 ASN 68 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 3m4xA1 ASN 68 HD22 0.03 0.02 0.14 -0.04 7.74 7.90 3m4xA1 GLU 69 H -0.22 -0.02 -0.59 -0.55 8.60 7.22 3m4xA1 GLU 69 HA -0.21 0.21 0.79 -0.75 4.29 4.33 3m4xA1 GLU 69 HB2 -0.52 -0.01 -0.03 -0.04 2.09 1.49 3m4xA1 GLU 69 HB3 -1.64 0.07 0.09 -0.04 1.99 0.47 3m4xA1 GLU 69 HG2 -1.19 0.03 -0.16 -0.04 2.34 0.99 3m4xA1 GLU 69 HG3 -0.37 -0.19 -0.54 -0.04 2.34 1.19 3m4xA1 GLY 70 H -0.24 0.44 -0.10 -0.55 8.43 7.98 3m4xA1 GLY 70 HA2 -0.25 0.29 0.86 -0.51 4.01 4.40 3m4xA1 GLY 70 HA3 -0.19 -0.07 0.28 -0.51 4.01 3.52 3m4xA1 PHE 71 H -0.33 0.70 0.41 -0.55 8.34 8.58 3m4xA1 PHE 71 HA -0.16 0.16 0.82 -0.75 4.62 4.68 3m4xA1 PHE 71 HB2 -1.38 -0.04 -0.11 -0.04 3.15 1.58 3m4xA1 PHE 71 HB3 -0.37 0.06 -0.18 -0.04 3.06 2.52 3m4xA1 PHE 71 HD2 -0.18 0.01 -0.35 -0.04 7.28 6.71 3m4xA1 PHE 71 HE2 0.06 0.01 -0.16 -0.04 7.38 7.26 3m4xA1 PHE 71 HZ -0.12 -0.03 -0.12 -0.04 7.32 7.00 3m4xA1 LEU 72 H 0.09 0.88 0.19 -0.55 8.37 8.98 3m4xA1 LEU 72 HA 0.06 0.12 0.96 -0.75 4.35 4.74 3m4xA1 LEU 72 HB2 0.06 -0.05 0.17 -0.04 1.64 1.79 3m4xA1 LEU 72 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 3m4xA1 LEU 72 HG 0.01 0.19 -0.20 -0.04 1.64 1.60 3m4xA1 LEU 72 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 3m4xA1 LEU 72 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3m4xA1 GLY 73 H 0.18 0.57 0.20 -0.55 8.43 8.84 3m4xA1 GLY 73 HA2 0.17 -0.03 0.20 -0.51 4.01 3.83 3m4xA1 GLY 73 HA3 0.32 0.17 0.73 -0.51 4.01 4.72 3m4xA1 THR 74 H 0.19 0.19 0.09 -0.55 8.28 8.20 3m4xA1 THR 74 HA 0.12 0.19 0.78 -0.75 4.39 4.74 3m4xA1 THR 74 HB 0.02 0.02 0.01 -0.04 4.32 4.33 3m4xA1 THR 74 HG23 0.07 -0.00 -0.16 -0.04 1.22 1.08 3m4xA1 VAL 75 H -0.02 0.17 0.08 -0.55 8.24 7.92 3m4xA1 VAL 75 HA -0.17 0.21 0.81 -0.75 4.13 4.23 3m4xA1 VAL 75 HB -0.05 -0.03 -0.00 -0.04 2.12 2.00 3m4xA1 VAL 75 HG13 0.01 -0.01 -0.47 -0.04 0.97 0.45 3m4xA1 VAL 75 HG23 -0.18 0.02 -0.33 -0.04 0.95 0.42 3m4xA1 ASN 76 H -0.17 0.21 0.06 -0.55 8.53 8.09 3m4xA1 ASN 76 HA -0.11 0.10 0.71 -0.75 4.76 4.70 3m4xA1 ASN 76 HB2 -0.17 0.10 0.11 -0.04 2.88 2.88 3m4xA1 ASN 76 HB3 -0.17 -0.03 0.20 -0.04 2.79 2.75 3m4xA1 ASN 76 HD21 -0.05 0.05 -0.06 -0.04 7.03 6.93 3m4xA1 ASN 76 HD22 -0.13 0.06 0.02 -0.04 7.74 7.65 3m4xA1 GLY 77 H -0.16 0.26 0.15 -0.55 8.43 8.13 3m4xA1 GLY 77 HA2 -0.73 0.10 0.21 -0.51 4.01 3.08 3m4xA1 GLY 77 HA3 -0.33 0.06 0.29 -0.51 4.01 3.52 3m4xA1 LYS 78 H -0.08 -0.08 -0.49 -0.55 8.42 7.22 3m4xA1 LYS 78 HA -0.04 0.32 0.85 -0.75 4.32 4.69 3m4xA1 LYS 78 HB2 -0.02 -0.07 -0.03 -0.04 1.87 1.71 3m4xA1 LYS 78 HB3 -0.12 0.05 0.12 -0.04 1.79 1.80 3m4xA1 LYS 78 HG2 -0.18 -0.11 -0.24 -0.04 1.46 0.89 3m4xA1 LYS 78 HG3 -0.13 -0.04 -0.04 -0.04 1.46 1.22 3m4xA1 LYS 78 HD2 -0.64 0.04 0.00 -0.04 1.69 1.05 3m4xA1 LYS 78 HD3 -0.46 0.09 -0.08 -0.04 1.68 1.19 3m4xA1 LYS 78 HE2 -0.15 -0.04 -0.01 -0.04 2.99 2.75 3m4xA1 LYS 78 HE3 -0.24 0.05 -0.01 -0.04 2.99 2.74 3m4xA1 SER 79 H 0.03 0.33 -0.20 -0.55 8.46 8.08 3m4xA1 SER 79 HA 0.22 0.31 1.06 -0.75 4.49 5.34 3m4xA1 SER 79 HB2 -0.15 -0.02 0.06 -0.04 3.95 3.79 3m4xA1 SER 79 HB3 -0.36 -0.03 0.09 -0.04 3.93 3.59 3m4xA1 PHE 80 H -1.12 0.12 0.14 -0.55 8.34 6.92 3m4xA1 PHE 80 HA -0.01 0.19 0.22 -0.75 4.62 4.28 3m4xA1 PHE 80 HB2 -0.85 0.11 -0.01 -0.04 3.15 2.35 3m4xA1 PHE 80 HB3 -2.96 0.02 0.02 -0.04 3.06 0.10 3m4xA1 PHE 80 HD2 -0.88 0.06 -0.12 -0.04 7.28 6.30 3m4xA1 PHE 80 HE2 -0.51 0.02 -0.02 -0.04 7.38 6.83 3m4xA1 PHE 80 HZ -0.62 0.03 -0.00 -0.04 7.32 6.68 3m4xA1 LEU 81 H -0.74 0.03 -0.05 -0.55 8.37 7.06 3m4xA1 LEU 81 HA 0.01 0.19 0.42 -0.75 4.35 4.21 3m4xA1 LEU 81 HB2 -0.11 -0.08 -0.03 -0.04 1.64 1.38 3m4xA1 LEU 81 HB3 0.14 0.12 -0.11 -0.04 1.64 1.74 3m4xA1 LEU 81 HG -0.46 -0.12 -0.02 -0.04 1.64 1.00 3m4xA1 LEU 81 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 3m4xA1 LEU 81 HD23 0.11 0.04 -0.04 -0.04 0.89 0.96 3m4xA1 HIS 82 H 0.10 0.03 -0.38 -0.55 8.41 7.61 3m4xA1 HIS 82 HA 0.20 0.13 0.58 -0.75 4.63 4.78 3m4xA1 HIS 82 HB2 0.04 -0.13 -0.12 -0.04 3.26 3.01 3m4xA1 HIS 82 HB3 0.09 0.11 -0.01 -0.04 3.20 3.35 3m4xA1 HIS 82 HD2 0.03 -0.07 -0.09 -0.04 6.97 6.79 3m4xA1 HIS 82 HE1 0.11 0.00 -0.03 -0.04 7.75 7.79 3m4xA1 GLN 83 H 0.38 0.36 -0.05 -0.55 8.47 8.61 3m4xA1 GLN 83 HA 0.41 0.05 0.40 -0.75 4.36 4.46 3m4xA1 GLN 83 HB2 0.69 0.02 0.03 -0.04 2.15 2.85 3m4xA1 GLN 83 HB3 0.64 -0.09 0.08 -0.04 2.02 2.61 3m4xA1 GLN 83 HG2 0.65 0.02 -0.01 -0.04 2.40 3.02 3m4xA1 GLN 83 HG3 0.46 -0.06 -0.04 -0.04 2.39 2.71 3m4xA1 GLN 83 HE21 0.52 0.15 0.04 -0.04 6.97 7.64 3m4xA1 GLN 83 HE22 0.86 -0.06 -0.08 -0.04 7.69 8.36 3m4xA1 ALA 84 H 0.28 0.34 -0.34 -0.55 8.40 8.13 3m4xA1 ALA 84 HA 0.27 0.15 0.52 -0.75 4.34 4.52 3m4xA1 ALA 84 HB3 0.22 -0.01 0.04 -0.04 1.41 1.62 3m4xA1 GLY 85 H 0.21 0.24 -0.60 -0.55 8.43 7.74 3m4xA1 GLY 85 HA2 0.32 -0.04 0.18 -0.51 4.01 3.96 3m4xA1 GLY 85 HA3 0.21 0.43 0.27 -0.51 4.01 4.41 3m4xA1 TYR 86 H 0.43 0.55 0.06 -0.55 8.29 8.78 3m4xA1 TYR 86 HA 0.05 0.14 0.65 -0.75 4.56 4.64 3m4xA1 TYR 86 HB2 0.15 -0.03 0.15 -0.04 3.06 3.29 3m4xA1 TYR 86 HB3 0.20 -0.06 0.12 -0.04 2.98 3.20 3m4xA1 TYR 86 HD2 0.11 0.09 -0.15 -0.04 7.15 7.16 3m4xA1 TYR 86 HE2 0.05 0.15 -0.15 -0.04 6.85 6.85 3m4xA1 GLU 87 H 0.43 0.24 -0.18 -0.55 8.60 8.54 3m4xA1 GLU 87 HA 0.64 0.47 0.76 -0.75 4.29 5.42 3m4xA1 GLU 87 HB2 0.26 -0.12 -0.21 -0.04 2.09 1.97 3m4xA1 GLU 87 HB3 0.26 -0.08 -0.21 -0.04 1.99 1.92 3m4xA1 GLU 87 HG2 0.51 0.17 -0.18 -0.04 2.34 2.79 3m4xA1 GLU 87 HG3 0.34 -0.05 -0.68 -0.04 2.34 1.91 3m4xA1 TYR 88 H 0.57 0.51 0.16 -0.55 8.29 8.98 3m4xA1 TYR 88 HA 0.12 0.14 0.74 -0.75 4.56 4.81 3m4xA1 TYR 88 HB2 -0.88 0.14 -0.15 -0.04 3.06 2.13 3m4xA1 TYR 88 HB3 -0.31 -0.08 0.01 -0.04 2.98 2.56 3m4xA1 TYR 88 HD2 -0.28 0.05 -0.27 -0.04 7.15 6.60 3m4xA1 TYR 88 HE2 -0.13 -0.07 -0.12 -0.04 6.85 6.49 3m4xA1 SER 89 H -0.11 0.15 0.05 -0.55 8.46 8.00 3m4xA1 SER 89 HA 0.27 0.18 0.92 -0.75 4.49 5.11 3m4xA1 SER 89 HB2 0.09 0.05 0.10 -0.04 3.95 4.15 3m4xA1 SER 89 HB3 0.08 -0.07 0.06 -0.04 3.93 3.95 3m4xA1 GLN 90 H 0.17 0.74 0.17 -0.55 8.47 9.00 3m4xA1 GLN 90 HA 0.10 -0.00 0.64 -0.75 4.36 4.34 3m4xA1 GLN 90 HB2 0.18 0.08 -0.39 -0.04 2.15 1.99 3m4xA1 GLN 90 HB3 0.08 0.02 -0.21 -0.04 2.02 1.87 3m4xA1 GLN 90 HG2 0.01 0.13 -0.22 -0.04 2.40 2.28 3m4xA1 GLN 90 HG3 0.04 -0.11 0.02 -0.04 2.39 2.30 3m4xA1 GLN 90 HE21 -0.12 0.03 -0.29 -0.04 6.97 6.54 3m4xA1 GLN 90 HE22 -0.07 -0.09 -0.12 -0.04 7.69 7.37 3m4xA1 GLU 91 H 0.06 0.08 0.12 -0.55 8.60 8.31 3m4xA1 GLU 91 HA 0.08 0.14 0.47 -0.75 4.29 4.23 3m4xA1 GLU 91 HB2 0.07 0.17 0.17 -0.04 2.09 2.47 3m4xA1 GLU 91 HB3 0.06 0.02 0.17 -0.04 1.99 2.21 3m4xA1 GLU 91 HG2 0.08 0.09 0.06 -0.04 2.34 2.53 3m4xA1 GLU 91 HG3 0.05 -0.13 0.03 -0.04 2.34 2.26 3m4xA1 PRO 92 HA 0.06 0.14 0.20 -0.51 4.44 4.33 3m4xA1 PRO 92 HB2 0.11 -0.10 -0.03 -0.04 2.28 2.23 3m4xA1 PRO 92 HB3 0.04 0.05 -0.03 -0.04 2.02 2.05 3m4xA1 PRO 92 HG2 0.06 -0.02 -0.13 -0.04 2.03 1.91 3m4xA1 PRO 92 HG3 0.05 0.16 -0.15 -0.04 2.03 2.05 3m4xA1 PRO 92 HD2 0.08 0.16 -0.06 -0.04 3.68 3.82 3m4xA1 PRO 92 HD3 0.08 0.16 0.00 -0.04 3.65 3.85 3m4xA1 SER 93 H 0.10 -0.07 -0.14 -0.55 8.46 7.81 3m4xA1 SER 93 HA 0.04 0.23 0.50 -0.75 4.49 4.51 3m4xA1 SER 93 HB2 -0.04 0.10 -0.05 -0.04 3.95 3.92 3m4xA1 SER 93 HB3 0.13 -0.06 0.06 -0.04 3.93 4.02 3m4xA1 ALA 94 H -0.05 0.03 -0.35 -0.55 8.40 7.48 3m4xA1 ALA 94 HA -0.93 0.03 0.20 -0.75 4.34 2.90 3m4xA1 ALA 94 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 3m4xA1 ILE 96 HA -0.10 0.07 0.31 -0.75 4.18 3.70 3m4xA1 ILE 96 HB -0.49 0.01 0.07 -0.04 1.89 1.44 3m4xA1 ILE 96 HG12 -0.34 -0.02 -0.12 -0.04 1.49 0.97 3m4xA1 ILE 96 HG13 -0.20 -0.04 -0.12 -0.04 1.21 0.81 3m4xA1 ILE 96 HG23 -0.32 0.02 -0.30 -0.04 0.93 0.29 3m4xA1 ILE 96 HD13 -0.17 0.01 0.02 -0.04 0.88 0.70 3m4xA1 VAL 97 H -0.23 0.54 0.34 -0.55 8.24 8.34 3m4xA1 VAL 97 HA -0.14 0.05 0.27 -0.75 4.13 3.56 3m4xA1 VAL 97 HB -0.15 0.04 0.19 -0.04 2.12 2.16 3m4xA1 VAL 97 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 3m4xA1 VAL 97 HG23 -0.19 0.01 -0.06 -0.04 0.95 0.68 3m4xA1 GLY 98 H -0.12 0.21 -0.00 -0.55 8.43 7.97 3m4xA1 GLY 98 HA2 -0.09 0.04 0.34 -0.51 4.01 3.79 3m4xA1 GLY 98 HA3 -0.11 0.04 0.20 -0.51 4.01 3.64 3m4xA1 THR 99 H -0.09 0.11 -0.52 -0.55 8.28 7.23 3m4xA1 THR 99 HA -0.06 0.05 0.40 -0.75 4.39 4.03 3m4xA1 THR 99 HB -0.05 0.10 0.09 -0.04 4.32 4.42 3m4xA1 THR 99 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 3m4xA1 ALA 100 H -0.08 0.62 -0.09 -0.55 8.40 8.30 3m4xA1 ALA 100 HA -0.05 0.04 0.35 -0.75 4.34 3.93 3m4xA1 ALA 100 HB3 -0.08 -0.00 0.02 -0.04 1.41 1.30 3m4xA1 ALA 101 H -0.07 0.29 -0.44 -0.55 8.40 7.65 3m4xA1 ALA 101 HA -0.04 -0.01 0.19 -0.75 4.34 3.73 3m4xA1 ALA 101 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 3m4xA1 ALA 102 H -0.05 0.30 -0.36 -0.55 8.40 7.75 3m4xA1 ALA 102 HA -0.03 -0.01 0.30 -0.75 4.34 3.84 3m4xA1 ALA 102 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 3m4xA1 ALA 103 H -0.03 -0.03 -0.21 -0.55 8.40 7.58 3m4xA1 ALA 103 HA -0.01 0.04 0.43 -0.75 4.34 4.04 3m4xA1 ALA 103 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.30 3m4xA1 LYS 104 H -0.00 0.07 0.12 -0.55 8.42 8.05 3m4xA1 LYS 104 HA -0.00 0.30 0.92 -0.75 4.32 4.78 3m4xA1 LYS 104 HB2 -0.00 -0.10 0.03 -0.04 1.87 1.76 3m4xA1 LYS 104 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 3m4xA1 LYS 104 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 3m4xA1 LYS 104 HG3 -0.01 0.16 -0.20 -0.04 1.46 1.37 3m4xA1 LYS 104 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3m4xA1 LYS 104 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 3m4xA1 LYS 104 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 3m4xA1 LYS 104 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 3m4xA1 PRO 105 HA 0.02 0.11 0.34 -0.51 4.44 4.39 3m4xA1 PRO 105 HB2 0.01 -0.07 0.06 -0.04 2.28 2.23 3m4xA1 PRO 105 HB3 0.01 0.01 0.04 -0.04 2.02 2.05 3m4xA1 PRO 105 HG2 0.01 -0.07 0.12 -0.04 2.03 2.06 3m4xA1 PRO 105 HG3 0.01 0.28 0.21 -0.04 2.03 2.49 3m4xA1 PRO 105 HD2 0.00 -0.02 0.22 -0.04 3.68 3.84 3m4xA1 PRO 105 HD3 0.00 0.39 0.21 -0.04 3.65 4.22 3m4xA1 GLY 106 H 0.02 0.43 -0.37 -0.55 8.43 7.97 3m4xA1 GLY 106 HA2 0.02 -0.14 0.15 -0.51 4.01 3.53 3m4xA1 GLY 106 HA3 0.01 0.13 0.47 -0.51 4.01 4.11 3m4xA1 GLU 107 H 0.01 0.53 -0.21 -0.55 8.60 8.39 3m4xA1 GLU 107 HA -0.01 0.06 0.55 -0.75 4.29 4.14 3m4xA1 GLU 107 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 3m4xA1 GLU 107 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.91 3m4xA1 GLU 107 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 3m4xA1 GLU 107 HG3 0.00 0.09 -0.06 -0.04 2.34 2.33 3m4xA1 LYS 108 H -0.04 0.12 0.27 -0.55 8.42 8.22 3m4xA1 LYS 108 HA 0.09 0.24 1.02 -0.75 4.32 4.92 3m4xA1 LYS 108 HB2 -0.27 -0.09 0.30 -0.04 1.87 1.77 3m4xA1 LYS 108 HB3 -0.20 0.04 0.03 -0.04 1.79 1.61 3m4xA1 LYS 108 HG2 -0.11 -0.02 0.02 -0.04 1.46 1.30 3m4xA1 LYS 108 HG3 -0.16 -0.04 -0.00 -0.04 1.46 1.22 3m4xA1 LYS 108 HD2 -1.96 0.07 0.01 -0.04 1.69 -0.24 3m4xA1 LYS 108 HD3 -0.44 -0.02 0.02 -0.04 1.68 1.20 3m4xA1 LYS 108 HE2 -0.26 -0.09 0.07 -0.04 2.99 2.67 3m4xA1 LYS 108 HE3 -0.43 -0.05 0.18 -0.04 2.99 2.65 3m4xA1 VAL 109 H 0.20 0.77 0.37 -0.55 8.24 9.03 3m4xA1 VAL 109 HA 0.04 0.30 1.08 -0.75 4.13 4.79 3m4xA1 VAL 109 HB 0.02 -0.02 -0.00 -0.04 2.12 2.08 3m4xA1 VAL 109 HG13 -0.06 -0.02 -0.24 -0.04 0.97 0.61 3m4xA1 VAL 109 HG23 0.02 0.02 -0.32 -0.04 0.95 0.63 3m4xA1 LEU 110 H -0.34 0.69 0.44 -0.55 8.37 8.61 3m4xA1 LEU 110 HA -0.45 0.33 1.12 -0.75 4.35 4.61 3m4xA1 LEU 110 HB2 -2.60 0.04 -0.04 -0.04 1.64 -0.99 3m4xA1 LEU 110 HB3 -0.89 0.00 0.21 -0.04 1.64 0.92 3m4xA1 LEU 110 HG -0.38 -0.14 -0.33 -0.04 1.64 0.75 3m4xA1 LEU 110 HD13 -0.41 0.05 -0.11 -0.04 0.93 0.42 3m4xA1 LEU 110 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 3m4xA1 ASP 111 H -0.19 0.75 0.32 -0.55 8.40 8.74 3m4xA1 ASP 111 HA -0.13 0.14 0.89 -0.75 4.63 4.78 3m4xA1 ASP 111 HB2 -0.10 0.06 0.01 -0.04 2.71 2.64 3m4xA1 ASP 111 HB3 -0.09 -0.08 0.24 -0.04 2.70 2.73 3m4xA1 LEU 112 H -0.11 0.65 0.20 -0.55 8.37 8.56 3m4xA1 LEU 112 HA -0.11 0.07 0.27 -0.75 4.35 3.82 3m4xA1 LEU 112 HB2 -0.13 0.06 -0.01 -0.04 1.64 1.52 3m4xA1 LEU 112 HB3 -0.06 -0.03 0.12 -0.04 1.64 1.63 3m4xA1 LEU 112 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 3m4xA1 LEU 112 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.79 3m4xA1 LEU 112 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 3m4xA1 CYS 113 H -0.05 0.08 0.01 -0.55 8.50 8.00 3m4xA1 CYS 113 HA -0.02 0.13 0.97 -0.75 4.58 4.90 3m4xA1 CYS 113 HB2 -0.02 0.14 0.25 -0.04 2.97 3.30 3m4xA1 CYS 113 HB3 -0.00 -0.05 0.15 -0.04 2.97 3.03 3m4xA1 ALA 114 H -0.01 0.35 0.22 -0.55 8.40 8.41 3m4xA1 ALA 114 HA -0.03 0.08 -0.10 -0.75 4.34 3.53 3m4xA1 ALA 114 HB3 -0.04 0.03 -0.14 -0.04 1.41 1.22 3m4xA1 ALA 115 H 0.03 -0.01 0.05 -0.55 8.40 7.93 3m4xA1 ALA 115 HA 0.04 0.08 0.29 -0.75 4.34 3.99 3m4xA1 ALA 115 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 3m4xA1 PRO 116 HA 0.06 0.04 0.35 -0.51 4.44 4.37 3m4xA1 PRO 116 HB2 0.11 0.09 -0.05 -0.04 2.28 2.39 3m4xA1 PRO 116 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 3m4xA1 PRO 116 HG2 0.06 0.06 0.11 -0.04 2.03 2.22 3m4xA1 PRO 116 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 3m4xA1 PRO 116 HD2 0.05 -0.09 0.24 -0.04 3.68 3.83 3m4xA1 PRO 116 HD3 0.04 0.22 0.57 -0.04 3.65 4.43 3m4xA1 GLY 117 H 0.03 0.04 0.14 -0.55 8.43 8.09 3m4xA1 GLY 117 HA2 -0.06 0.07 0.24 -0.51 4.01 3.76 3m4xA1 GLY 117 HA3 0.00 0.29 0.84 -0.51 4.01 4.63 3m4xA1 GLY 118 H 0.01 -0.00 0.11 -0.55 8.43 8.01 3m4xA1 GLY 118 HA2 -0.39 0.19 0.34 -0.51 4.01 3.63 3m4xA1 GLY 118 HA3 -0.05 0.04 0.31 -0.51 4.01 3.79 3m4xA1 LYS 119 H -0.12 0.11 -0.11 -0.55 8.42 7.74 3m4xA1 LYS 119 HA -0.17 0.15 0.53 -0.75 4.32 4.08 3m4xA1 LYS 119 HB2 -0.10 0.02 0.01 -0.04 1.87 1.76 3m4xA1 LYS 119 HB3 -0.11 0.06 -0.05 -0.04 1.79 1.65 3m4xA1 LYS 119 HG2 -0.09 0.04 -0.05 -0.04 1.46 1.32 3m4xA1 LYS 119 HG3 -0.11 0.03 -0.05 -0.04 1.46 1.28 3m4xA1 LYS 119 HD2 -0.08 -0.25 0.06 -0.04 1.69 1.38 3m4xA1 LYS 119 HD3 -0.05 0.10 0.00 -0.04 1.68 1.69 3m4xA1 LYS 119 HE2 -0.09 0.11 -0.01 -0.04 2.99 2.96 3m4xA1 LYS 119 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.90 3m4xA1 SER 120 H -0.16 0.10 -0.23 -0.55 8.46 7.63 3m4xA1 SER 120 HA -0.10 0.07 0.19 -0.75 4.49 3.90 3m4xA1 SER 120 HB2 -0.12 0.13 -0.07 -0.04 3.95 3.84 3m4xA1 SER 120 HB3 -0.06 0.05 -0.06 -0.04 3.93 3.81 3m4xA1 THR 121 H -0.38 0.26 -0.58 -0.55 8.28 7.03 3m4xA1 THR 121 HA -0.35 0.07 0.24 -0.75 4.39 3.60 3m4xA1 THR 121 HB -0.99 0.46 0.11 -0.04 4.32 3.87 3m4xA1 THR 121 HG23 -1.67 0.01 -0.16 -0.04 1.22 -0.64 3m4xA1 GLN 122 H -0.30 0.22 -0.23 -0.55 8.47 7.62 3m4xA1 GLN 122 HA -0.06 0.14 0.60 -0.75 4.36 4.29 3m4xA1 GLN 122 HB2 -0.11 -0.00 -0.06 -0.04 2.15 1.94 3m4xA1 GLN 122 HB3 -0.16 0.01 -0.02 -0.04 2.02 1.81 3m4xA1 GLN 122 HG2 -0.18 0.08 0.20 -0.04 2.40 2.46 3m4xA1 GLN 122 HG3 -0.12 -0.02 -0.02 -0.04 2.39 2.19 3m4xA1 GLN 122 HE21 -0.10 0.05 -0.23 -0.04 6.97 6.65 3m4xA1 GLN 122 HE22 -0.11 0.05 -0.16 -0.04 7.69 7.43 3m4xA1 LEU 123 H -0.10 0.44 -0.30 -0.55 8.37 7.87 3m4xA1 LEU 123 HA -0.04 0.03 0.37 -0.75 4.35 3.96 3m4xA1 LEU 123 HB2 -0.05 0.11 0.06 -0.04 1.64 1.72 3m4xA1 LEU 123 HB3 -0.03 -0.01 -0.13 -0.04 1.64 1.43 3m4xA1 LEU 123 HG -0.09 0.16 -0.05 -0.04 1.64 1.63 3m4xA1 LEU 123 HD13 -0.08 -0.05 -0.20 -0.04 0.93 0.56 3m4xA1 LEU 123 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 3m4xA1 ALA 124 H 0.01 0.57 -0.14 -0.55 8.40 8.29 3m4xA1 ALA 124 HA 0.06 0.01 0.31 -0.75 4.34 3.96 3m4xA1 ALA 124 HB3 0.16 -0.00 -0.01 -0.04 1.41 1.52 3m4xA1 ALA 125 H 0.15 0.29 -0.41 -0.55 8.40 7.88 3m4xA1 ALA 125 HA 0.04 0.00 0.37 -0.75 4.34 3.99 3m4xA1 ALA 125 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 3m4xA1 GLN 126 H 0.00 0.28 -0.49 -0.55 8.47 7.71 3m4xA1 GLN 126 HA -0.03 -0.03 0.20 -0.75 4.36 3.74 3m4xA1 GLN 126 HB2 -0.02 0.12 0.14 -0.04 2.15 2.35 3m4xA1 GLN 126 HB3 -0.02 0.22 0.04 -0.04 2.02 2.22 3m4xA1 GLN 126 HG2 -0.04 -0.06 -0.01 -0.04 2.40 2.26 3m4xA1 GLN 126 HG3 -0.05 0.01 -0.02 -0.04 2.39 2.28 3m4xA1 GLN 126 HE21 -0.06 0.33 0.06 -0.04 6.97 7.27 3m4xA1 GLN 126 HE22 -0.06 -0.09 -0.05 -0.04 7.69 7.45 3m4xA1 LYS 128 HA 0.01 0.05 0.17 -0.75 4.32 3.80 3m4xA1 LYS 128 HB2 0.01 -0.11 0.26 -0.04 1.87 2.00 3m4xA1 LYS 128 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 3m4xA1 LYS 128 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.35 3m4xA1 LYS 128 HG3 -0.00 0.23 -0.76 -0.04 1.46 0.88 3m4xA1 LYS 128 HD2 0.00 0.09 0.05 -0.04 1.69 1.79 3m4xA1 LYS 128 HD3 0.01 -0.09 0.12 -0.04 1.68 1.67 3m4xA1 LYS 128 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 3m4xA1 LYS 128 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3m4xA1 GLY 129 H 0.04 0.31 0.14 -0.55 8.43 8.37 3m4xA1 GLY 129 HA2 0.06 -0.13 0.33 -0.51 4.01 3.76 3m4xA1 GLY 129 HA3 0.05 0.09 0.43 -0.51 4.01 4.06 3m4xA1 LYS 130 H 0.04 0.19 -0.49 -0.55 8.42 7.61 3m4xA1 LYS 130 HA 0.05 0.16 0.93 -0.75 4.32 4.70 3m4xA1 LYS 130 HB2 0.03 -0.07 -0.00 -0.04 1.87 1.78 3m4xA1 LYS 130 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 3m4xA1 LYS 130 HG2 0.03 0.04 -0.13 -0.04 1.46 1.35 3m4xA1 LYS 130 HG3 0.03 0.20 -0.10 -0.04 1.46 1.55 3m4xA1 LYS 130 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 3m4xA1 LYS 130 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 3m4xA1 LYS 130 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3m4xA1 LYS 130 HE3 0.02 0.09 -0.00 -0.04 2.99 3.05 3m4xA1 GLY 131 H 0.04 0.09 0.16 -0.55 8.43 8.18 3m4xA1 GLY 131 HA2 0.04 0.05 0.23 -0.51 4.01 3.82 3m4xA1 GLY 131 HA3 0.04 0.20 0.54 -0.51 4.01 4.28 3m4xA1 LEU 132 H 0.07 0.64 0.23 -0.55 8.37 8.76 3m4xA1 LEU 132 HA 0.11 0.29 0.93 -0.75 4.35 4.93 3m4xA1 LEU 132 HB2 0.14 -0.09 -0.21 -0.04 1.64 1.44 3m4xA1 LEU 132 HB3 0.16 -0.02 0.06 -0.04 1.64 1.80 3m4xA1 LEU 132 HG 0.25 -0.05 -0.47 -0.04 1.64 1.33 3m4xA1 LEU 132 HD13 0.14 0.03 -0.11 -0.04 0.93 0.94 3m4xA1 LEU 132 HD23 0.39 -0.01 -0.32 -0.04 0.89 0.91 3m4xA1 LEU 133 H 0.10 0.63 0.20 -0.55 8.37 8.75 3m4xA1 LEU 133 HA 0.07 0.22 0.92 -0.75 4.35 4.80 3m4xA1 LEU 133 HB2 0.06 0.06 -0.14 -0.04 1.64 1.57 3m4xA1 LEU 133 HB3 0.06 -0.12 0.04 -0.04 1.64 1.58 3m4xA1 LEU 133 HG 0.01 0.05 -0.20 -0.04 1.64 1.46 3m4xA1 LEU 133 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 3m4xA1 LEU 133 HD23 -0.03 -0.01 -0.29 -0.04 0.89 0.52 3m4xA1 VAL 134 H 0.08 0.70 0.31 -0.55 8.24 8.78 3m4xA1 VAL 134 HA 0.03 0.27 1.25 -0.75 4.13 4.92 3m4xA1 VAL 134 HB 0.03 0.03 0.12 -0.04 2.12 2.26 3m4xA1 VAL 134 HG13 0.23 0.02 -0.11 -0.04 0.97 1.07 3m4xA1 VAL 134 HG23 -0.23 -0.03 -0.15 -0.04 0.95 0.50 3m4xA1 THR 135 H -0.02 0.69 0.30 -0.55 8.28 8.70 3m4xA1 THR 135 HA -0.07 0.13 0.99 -0.75 4.39 4.69 3m4xA1 THR 135 HB -0.00 -0.05 0.10 -0.04 4.32 4.32 3m4xA1 THR 135 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.02 3m4xA1 ASN 136 H -0.07 0.76 0.30 -0.55 8.53 8.97 3m4xA1 ASN 136 HA -0.01 0.22 1.05 -0.75 4.76 5.27 3m4xA1 ASN 136 HB2 -0.05 -0.03 -0.10 -0.04 2.88 2.66 3m4xA1 ASN 136 HB3 -0.06 0.10 0.15 -0.04 2.79 2.93 3m4xA1 ASN 136 HD21 -0.01 0.44 -0.07 -0.04 7.03 7.34 3m4xA1 ASN 136 HD22 -0.03 0.42 0.00 -0.04 7.74 8.09 3m4xA1 GLU 137 H -0.01 0.77 0.38 -0.55 8.60 9.19 3m4xA1 GLU 137 HA -0.00 0.01 0.82 -0.75 4.29 4.35 3m4xA1 GLU 137 HB2 0.02 -0.05 -0.07 -0.04 2.09 1.96 3m4xA1 GLU 137 HB3 0.02 0.10 0.06 -0.04 1.99 2.13 3m4xA1 GLU 137 HG2 0.08 -0.03 -0.30 -0.04 2.34 2.05 3m4xA1 GLU 137 HG3 0.08 0.07 -0.24 -0.04 2.34 2.21 3m4xA1 ILE 138 H -0.06 0.08 0.15 -0.55 8.25 7.87 3m4xA1 ILE 138 HA -0.11 0.19 0.27 -0.75 4.18 3.77 3m4xA1 ILE 138 HB -0.15 0.11 0.07 -0.04 1.89 1.87 3m4xA1 ILE 138 HG12 -0.31 -0.02 -0.09 -0.04 1.49 1.03 3m4xA1 ILE 138 HG13 -0.14 -0.02 -0.25 -0.04 1.21 0.76 3m4xA1 ILE 138 HG23 -0.61 -0.01 -0.01 -0.04 0.93 0.26 3m4xA1 ILE 138 HD13 -0.17 -0.01 0.03 -0.04 0.88 0.70 3m4xA1 PHE 139 H 0.02 0.00 -0.02 -0.55 8.34 7.79 3m4xA1 PHE 139 HA -0.01 0.27 0.76 -0.75 4.62 4.88 3m4xA1 PHE 139 HB2 -0.00 -0.06 0.16 -0.04 3.15 3.20 3m4xA1 PHE 139 HB3 -0.00 -0.06 0.05 -0.04 3.06 3.01 3m4xA1 PHE 139 HD2 -0.00 -0.00 0.05 -0.04 7.28 7.28 3m4xA1 PHE 139 HE2 0.00 0.03 0.00 -0.04 7.38 7.38 3m4xA1 PHE 139 HZ 0.01 0.03 -0.00 -0.04 7.32 7.31 3m4xA1 PRO 140 HA 0.02 0.14 0.30 -0.51 4.44 4.38 3m4xA1 PRO 140 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 3m4xA1 PRO 140 HB3 -0.00 0.10 0.08 -0.04 2.02 2.15 3m4xA1 PRO 140 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 3m4xA1 PRO 140 HG3 -0.01 0.15 0.12 -0.04 2.03 2.24 3m4xA1 PRO 140 HD2 0.16 0.01 0.23 -0.04 3.68 4.04 3m4xA1 PRO 140 HD3 0.05 0.37 0.39 -0.04 3.65 4.41 3m4xA1 LYS 141 H 0.09 0.12 -0.15 -0.55 8.42 7.92 3m4xA1 LYS 141 HA 0.03 0.14 0.46 -0.75 4.32 4.20 3m4xA1 LYS 141 HB2 0.00 0.06 -0.02 -0.04 1.87 1.88 3m4xA1 LYS 141 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 3m4xA1 LYS 141 HG2 0.06 0.01 0.04 -0.04 1.46 1.54 3m4xA1 LYS 141 HG3 0.06 -0.24 0.00 -0.04 1.46 1.23 3m4xA1 LYS 141 HD2 -0.07 0.04 -0.05 -0.04 1.69 1.57 3m4xA1 LYS 141 HD3 -0.06 0.04 0.00 -0.04 1.68 1.62 3m4xA1 LYS 141 HE2 -0.26 0.01 0.01 -0.04 2.99 2.71 3m4xA1 LYS 141 HE3 -0.39 -0.06 0.00 -0.04 2.99 2.50 3m4xA1 ARG 142 H 0.11 0.08 -0.26 -0.55 8.46 7.84 3m4xA1 ARG 142 HA 0.04 0.11 0.49 -0.75 4.34 4.23 3m4xA1 ARG 142 HB2 0.17 0.01 0.11 -0.04 1.90 2.16 3m4xA1 ARG 142 HB3 0.08 -0.03 0.04 -0.04 1.80 1.86 3m4xA1 ARG 142 HG2 0.00 0.06 0.00 -0.04 1.67 1.69 3m4xA1 ARG 142 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.53 3m4xA1 ARG 142 HD2 0.17 -0.06 0.03 -0.04 3.22 3.32 3m4xA1 ARG 142 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 3m4xA1 ALA 143 H 0.07 0.53 -0.19 -0.55 8.40 8.26 3m4xA1 ALA 143 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 3m4xA1 ALA 143 HB3 0.02 0.06 -0.02 -0.04 1.41 1.42 3m4xA1 LYS 144 H 0.04 0.37 -0.34 -0.55 8.42 7.93 3m4xA1 LYS 144 HA 0.04 0.05 0.37 -0.75 4.32 4.03 3m4xA1 LYS 144 HB2 0.03 0.06 0.14 -0.04 1.87 2.06 3m4xA1 LYS 144 HB3 0.03 0.13 0.14 -0.04 1.79 2.05 3m4xA1 LYS 144 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 3m4xA1 LYS 144 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.37 3m4xA1 LYS 144 HD2 0.04 0.01 0.04 -0.04 1.69 1.73 3m4xA1 LYS 144 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3m4xA1 LYS 144 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 3m4xA1 LYS 144 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 3m4xA1 ILE 145 H 0.04 0.27 -0.19 -0.55 8.25 7.83 3m4xA1 ILE 145 HA 0.06 0.06 0.44 -0.75 4.18 3.99 3m4xA1 ILE 145 HB 0.05 0.09 0.19 -0.04 1.89 2.17 3m4xA1 ILE 145 HG12 0.03 0.25 0.19 -0.04 1.49 1.92 3m4xA1 ILE 145 HG13 0.02 -0.08 0.04 -0.04 1.21 1.16 3m4xA1 ILE 145 HG23 0.05 0.01 -0.02 -0.04 0.93 0.93 3m4xA1 ILE 145 HD13 0.03 -0.01 0.00 -0.04 0.88 0.87 3m4xA1 LEU 146 H 0.05 0.57 -0.10 -0.55 8.37 8.34 3m4xA1 LEU 146 HA 0.07 0.21 0.45 -0.75 4.35 4.33 3m4xA1 LEU 146 HB2 0.04 -0.14 -0.05 -0.04 1.64 1.46 3m4xA1 LEU 146 HB3 0.04 0.09 0.14 -0.04 1.64 1.87 3m4xA1 LEU 146 HG 0.04 0.05 -0.37 -0.04 1.64 1.31 3m4xA1 LEU 146 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 3m4xA1 LEU 146 HD23 0.01 -0.04 -0.29 -0.04 0.89 0.52 3m4xA1 SER 147 H 0.06 0.77 -0.11 -0.55 8.46 8.64 3m4xA1 SER 147 HA 0.09 -0.02 0.40 -0.75 4.49 4.20 3m4xA1 SER 147 HB2 0.06 -0.07 0.02 -0.04 3.95 3.92 3m4xA1 SER 147 HB3 0.07 0.11 0.15 -0.04 3.93 4.21 3m4xA1 GLU 148 H 0.09 0.51 -0.19 -0.55 8.60 8.46 3m4xA1 GLU 148 HA 0.14 0.01 0.45 -0.75 4.29 4.13 3m4xA1 GLU 148 HB2 0.09 0.06 0.17 -0.04 2.09 2.37 3m4xA1 GLU 148 HB3 0.12 -0.01 0.06 -0.04 1.99 2.12 3m4xA1 GLU 148 HG2 0.09 -0.05 0.02 -0.04 2.34 2.36 3m4xA1 GLU 148 HG3 0.08 0.06 0.05 -0.04 2.34 2.48 3m4xA1 ASN 149 H 0.12 0.47 -0.16 -0.55 8.53 8.42 3m4xA1 ASN 149 HA 0.19 0.08 0.56 -0.75 4.76 4.84 3m4xA1 ASN 149 HB2 0.15 0.12 0.21 -0.04 2.88 3.32 3m4xA1 ASN 149 HB3 0.31 -0.05 -0.02 -0.04 2.79 2.99 3m4xA1 ASN 149 HD21 0.06 -0.14 -0.02 -0.04 7.03 6.89 3m4xA1 ASN 149 HD22 0.12 0.17 -0.01 -0.04 7.74 7.99 3m4xA1 ILE 150 H 0.13 0.52 -0.09 -0.55 8.25 8.26 3m4xA1 ILE 150 HA 0.17 0.01 0.40 -0.75 4.18 4.01 3m4xA1 ILE 150 HB 0.11 0.11 0.16 -0.04 1.89 2.24 3m4xA1 ILE 150 HG12 0.06 -0.06 -0.10 -0.04 1.49 1.35 3m4xA1 ILE 150 HG13 0.09 -0.01 -0.07 -0.04 1.21 1.18 3m4xA1 ILE 150 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.84 3m4xA1 ILE 150 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 3m4xA1 GLU 151 H 0.17 0.47 -0.11 -0.55 8.60 8.58 3m4xA1 GLU 151 HA 0.15 0.07 0.41 -0.75 4.29 4.16 3m4xA1 GLU 151 HB2 0.17 -0.03 0.11 -0.04 2.09 2.29 3m4xA1 GLU 151 HB3 0.18 0.12 0.13 -0.04 1.99 2.37 3m4xA1 GLU 151 HG2 0.11 0.12 -0.28 -0.04 2.34 2.26 3m4xA1 GLU 151 HG3 0.12 -0.08 0.03 -0.04 2.34 2.36 3m4xA1 ARG 152 H 0.21 0.35 -0.28 -0.55 8.46 8.19 3m4xA1 ARG 152 HA 0.14 0.04 0.33 -0.75 4.34 4.09 3m4xA1 ARG 152 HB2 0.22 -0.03 0.15 -0.04 1.90 2.20 3m4xA1 ARG 152 HB3 0.24 -0.00 0.18 -0.04 1.80 2.19 3m4xA1 ARG 152 HG2 0.23 -0.05 -0.17 -0.04 1.67 1.64 3m4xA1 ARG 152 HG3 0.21 0.20 0.04 -0.04 1.67 2.08 3m4xA1 ARG 152 HD2 -0.15 0.26 0.09 -0.04 3.22 3.38 3m4xA1 ARG 152 HD3 0.14 -0.10 0.04 -0.04 3.22 3.26 3m4xA1 TRP 153 H 0.39 0.35 -0.32 -0.55 7.97 7.84 3m4xA1 TRP 153 HA 0.08 0.10 0.34 -0.75 4.62 4.38 3m4xA1 TRP 153 HB2 0.11 0.07 0.10 -0.04 3.23 3.46 3m4xA1 TRP 153 HB3 0.04 -0.02 0.03 -0.04 3.23 3.24 3m4xA1 TRP 153 HD1 -0.03 -0.07 -0.09 -0.04 7.22 6.98 3m4xA1 TRP 153 HE1 -0.10 0.09 -0.00 -0.04 10.20 10.15 3m4xA1 TRP 153 HE3 0.18 0.01 -0.13 -0.04 7.59 7.61 3m4xA1 TRP 153 HZ2 -0.11 0.01 -0.16 -0.04 7.44 7.13 3m4xA1 TRP 153 HZ3 0.23 -0.15 -0.73 -0.04 7.13 6.43 3m4xA1 TRP 153 HH2 0.10 0.07 -0.59 -0.04 7.19 6.73 3m4xA1 GLY 154 H 0.16 0.22 -0.66 -0.55 8.43 7.60 3m4xA1 GLY 154 HA2 0.04 0.03 0.02 -0.51 4.01 3.59 3m4xA1 GLY 154 HA3 -0.04 0.25 0.42 -0.51 4.01 4.12 3m4xA1 VAL 155 H 0.17 0.38 -0.07 -0.55 8.24 8.17 3m4xA1 VAL 155 HA 0.10 0.09 0.44 -0.75 4.13 4.01 3m4xA1 VAL 155 HB 0.16 -0.04 -0.01 -0.04 2.12 2.19 3m4xA1 VAL 155 HG13 0.12 -0.06 -0.18 -0.04 0.97 0.81 3m4xA1 VAL 155 HG23 0.30 0.03 -0.12 -0.04 0.95 1.13 3m4xA1 SER 156 H 0.10 0.16 0.19 -0.55 8.46 8.36 3m4xA1 SER 156 HA 0.14 0.20 0.71 -0.75 4.49 4.79 3m4xA1 SER 156 HB2 0.14 -0.10 0.10 -0.04 3.95 4.05 3m4xA1 SER 156 HB3 0.12 0.13 -0.02 -0.04 3.93 4.12 3m4xA1 ASN 157 H 0.11 0.06 -0.07 -0.55 8.53 8.08 3m4xA1 ASN 157 HA 0.12 0.21 0.91 -0.75 4.76 5.24 3m4xA1 ASN 157 HB2 0.09 0.17 0.15 -0.04 2.88 3.25 3m4xA1 ASN 157 HB3 0.09 0.13 -0.07 -0.04 2.79 2.89 3m4xA1 ASN 157 HD21 0.06 0.07 -0.38 -0.04 7.03 6.73 3m4xA1 ASN 157 HD22 0.07 0.14 -0.93 -0.04 7.74 6.97 3m4xA1 ALA 158 H 0.13 0.21 -0.31 -0.55 8.40 7.88 3m4xA1 ALA 158 HA 0.09 0.36 1.03 -0.75 4.34 5.06 3m4xA1 ALA 158 HB3 0.09 -0.01 -0.10 -0.04 1.41 1.35 3m4xA1 ILE 159 H 0.07 0.59 0.33 -0.55 8.25 8.69 3m4xA1 ILE 159 HA 0.01 0.24 0.97 -0.75 4.18 4.66 3m4xA1 ILE 159 HB 0.07 -0.06 0.15 -0.04 1.89 2.01 3m4xA1 ILE 159 HG12 0.09 0.00 -0.19 -0.04 1.49 1.35 3m4xA1 ILE 159 HG13 0.09 0.03 -0.08 -0.04 1.21 1.21 3m4xA1 ILE 159 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 3m4xA1 ILE 159 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 3m4xA1 VAL 160 H -0.01 0.51 0.23 -0.55 8.24 8.42 3m4xA1 VAL 160 HA 0.01 0.26 1.03 -0.75 4.13 4.67 3m4xA1 VAL 160 HB 0.02 -0.11 0.14 -0.04 2.12 2.13 3m4xA1 VAL 160 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3m4xA1 VAL 160 HG23 0.05 0.01 -0.12 -0.04 0.95 0.86 3m4xA1 THR 161 H 0.00 0.81 0.43 -0.55 8.28 8.97 3m4xA1 THR 161 HA 0.03 0.26 0.93 -0.75 4.39 4.85 3m4xA1 THR 161 HB 0.01 -0.00 -0.08 -0.04 4.32 4.21 3m4xA1 THR 161 HG23 0.20 -0.04 -0.19 -0.04 1.22 1.15 3m4xA1 ASN 162 H 0.02 0.50 0.18 -0.55 8.53 8.69 3m4xA1 ASN 162 HA -0.05 0.41 1.04 -0.75 4.76 5.41 3m4xA1 ASN 162 HB2 -0.06 -0.04 -0.10 -0.04 2.88 2.64 3m4xA1 ASN 162 HB3 -0.16 -0.00 0.15 -0.04 2.79 2.74 3m4xA1 ASN 162 HD21 -0.07 -0.06 0.03 -0.04 7.03 6.88 3m4xA1 ASN 162 HD22 -0.10 -0.00 0.03 -0.04 7.74 7.62 3m4xA1 HIS 163 H 0.03 0.24 -0.09 -0.55 8.41 8.05 3m4xA1 HIS 163 HA -0.04 0.15 0.93 -0.75 4.63 4.91 3m4xA1 HIS 163 HB2 -0.02 -0.02 -0.16 -0.04 3.26 3.02 3m4xA1 HIS 163 HB3 -0.02 0.15 -0.07 -0.04 3.20 3.22 3m4xA1 HIS 163 HD2 -0.05 -0.06 -0.16 -0.04 6.97 6.66 3m4xA1 HIS 163 HE1 -0.05 0.13 0.07 -0.04 7.75 7.86 3m4xA1 ALA 164 H 0.06 0.12 0.15 -0.55 8.40 8.18 3m4xA1 ALA 164 HA -0.03 0.15 0.73 -0.75 4.34 4.44 3m4xA1 ALA 164 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 3m4xA1 PRO 165 HA 0.01 0.13 0.28 -0.51 4.44 4.35 3m4xA1 PRO 165 HB2 0.00 -0.01 0.12 -0.04 2.28 2.36 3m4xA1 PRO 165 HB3 -0.00 0.13 0.07 -0.04 2.02 2.17 3m4xA1 PRO 165 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 3m4xA1 PRO 165 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 3m4xA1 PRO 165 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 3m4xA1 PRO 165 HD3 -0.03 0.18 0.24 -0.04 3.65 3.99 3m4xA1 ALA 166 H 0.01 0.08 -0.17 -0.55 8.40 7.78 3m4xA1 ALA 166 HA 0.03 0.12 0.29 -0.75 4.34 4.03 3m4xA1 ALA 166 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3m4xA1 GLU 167 H 0.04 0.11 -0.30 -0.55 8.60 7.91 3m4xA1 GLU 167 HA 0.04 0.05 0.42 -0.75 4.29 4.04 3m4xA1 GLU 167 HB2 0.10 0.12 0.07 -0.04 2.09 2.34 3m4xA1 GLU 167 HB3 0.07 0.04 0.09 -0.04 1.99 2.14 3m4xA1 GLU 167 HG2 0.07 0.03 0.05 -0.04 2.34 2.46 3m4xA1 GLU 167 HG3 0.06 -0.12 0.05 -0.04 2.34 2.29 3m4xA1 LEU 168 H 0.04 0.52 -0.44 -0.55 8.37 7.93 3m4xA1 LEU 168 HA 0.04 0.08 0.44 -0.75 4.35 4.16 3m4xA1 LEU 168 HB2 0.08 0.20 0.01 -0.04 1.64 1.89 3m4xA1 LEU 168 HB3 0.25 -0.01 -0.09 -0.04 1.64 1.74 3m4xA1 LEU 168 HG 0.02 0.01 -0.20 -0.04 1.64 1.43 3m4xA1 LEU 168 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3m4xA1 LEU 168 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 3m4xA1 VAL 169 H 0.08 0.27 -0.16 -0.55 8.24 7.87 3m4xA1 VAL 169 HA 0.13 0.06 0.19 -0.75 4.13 3.75 3m4xA1 VAL 169 HB 0.04 0.10 0.15 -0.04 2.12 2.37 3m4xA1 VAL 169 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 3m4xA1 VAL 169 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 3m4xA1 PRO 170 HA -0.06 0.06 0.38 -0.51 4.44 4.30 3m4xA1 PRO 170 HB2 -0.30 0.07 -0.04 -0.04 2.28 1.97 3m4xA1 PRO 170 HB3 -0.15 -0.03 0.06 -0.04 2.02 1.85 3m4xA1 PRO 170 HG2 -0.02 0.01 0.03 -0.04 2.03 2.00 3m4xA1 PRO 170 HG3 -0.03 -0.04 0.04 -0.04 2.03 1.96 3m4xA1 PRO 170 HD2 0.06 0.23 -0.37 -0.04 3.68 3.56 3m4xA1 PRO 170 HD3 0.03 0.13 0.09 -0.04 3.65 3.86 3m4xA1 HIS 171 H 0.06 0.24 -0.48 -0.55 8.41 7.68 3m4xA1 HIS 171 HA -0.31 0.10 0.55 -0.75 4.63 4.22 3m4xA1 HIS 171 HB2 -0.40 0.08 0.02 -0.04 3.26 2.91 3m4xA1 HIS 171 HB3 -0.81 -0.01 0.02 -0.04 3.20 2.35 3m4xA1 HIS 171 HD2 -0.14 0.16 0.02 -0.04 6.97 6.96 3m4xA1 HIS 171 HE1 -0.12 0.20 -0.05 -0.04 7.75 7.74 3m4xA1 PHE 172 H 0.08 0.35 -0.15 -0.55 8.34 8.07 3m4xA1 PHE 172 HA -0.25 0.22 0.85 -0.75 4.62 4.69 3m4xA1 PHE 172 HB2 0.10 0.02 -0.15 -0.04 3.15 3.08 3m4xA1 PHE 172 HB3 0.07 -0.10 0.02 -0.04 3.06 3.01 3m4xA1 PHE 172 HD2 -0.79 0.04 -0.10 -0.04 7.28 6.40 3m4xA1 PHE 172 HE2 -0.43 -0.04 -0.11 -0.04 7.38 6.75 3m4xA1 PHE 172 HZ -0.13 -0.05 -0.13 -0.04 7.32 6.96 3m4xA1 SER 173 H 0.04 0.28 -0.03 -0.55 8.46 8.21 3m4xA1 SER 173 HA 0.10 0.01 0.48 -0.75 4.49 4.32 3m4xA1 SER 173 HB2 0.05 -0.04 0.13 -0.04 3.95 4.05 3m4xA1 SER 173 HB3 0.05 0.05 0.21 -0.04 3.93 4.19 3m4xA1 GLY 174 H 0.08 0.76 0.43 -0.55 8.43 9.15 3m4xA1 GLY 174 HA2 0.07 0.35 0.36 -0.51 4.01 4.28 3m4xA1 GLY 174 HA3 0.07 -0.05 0.35 -0.51 4.01 3.87 3m4xA1 PHE 175 H 0.20 0.41 -0.33 -0.55 8.34 8.07 3m4xA1 PHE 175 HA -0.09 0.10 0.29 -0.75 4.62 4.16 3m4xA1 PHE 175 HB2 -0.07 0.07 -0.19 -0.04 3.15 2.92 3m4xA1 PHE 175 HB3 -0.33 0.05 0.03 -0.04 3.06 2.76 3m4xA1 PHE 175 HD2 -1.23 -0.00 -0.13 -0.04 7.28 5.88 3m4xA1 PHE 175 HE2 -0.14 -0.03 -0.07 -0.04 7.38 7.10 3m4xA1 PHE 175 HZ 0.02 0.11 -0.06 -0.04 7.32 7.34 3m4xA1 PHE 176 H 0.18 0.17 -0.07 -0.55 8.34 8.07 3m4xA1 PHE 176 HA -0.16 0.09 0.42 -0.75 4.62 4.22 3m4xA1 PHE 176 HB2 0.01 0.05 -0.03 -0.04 3.15 3.14 3m4xA1 PHE 176 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.96 3m4xA1 PHE 176 HD2 0.06 0.05 -0.38 -0.04 7.28 6.96 3m4xA1 PHE 176 HE2 -0.13 -0.00 -0.17 -0.04 7.38 7.04 3m4xA1 PHE 176 HZ -1.04 -0.04 -0.12 -0.04 7.32 6.07 3m4xA1 ASP 177 H 0.04 0.29 0.41 -0.55 8.40 8.59 3m4xA1 ASP 177 HA 0.02 0.10 0.78 -0.75 4.63 4.77 3m4xA1 ASP 177 HB2 0.02 0.06 0.23 -0.04 2.71 2.98 3m4xA1 ASP 177 HB3 0.00 0.01 0.14 -0.04 2.70 2.81 3m4xA1 ARG 178 H 0.12 0.26 0.05 -0.55 8.46 8.34 3m4xA1 ARG 178 HA -0.00 0.32 1.05 -0.75 4.34 4.96 3m4xA1 ARG 178 HB2 0.00 0.02 -0.38 -0.04 1.90 1.51 3m4xA1 ARG 178 HB3 -0.01 -0.10 0.03 -0.04 1.80 1.68 3m4xA1 ARG 178 HG2 -0.04 -0.13 -0.19 -0.04 1.67 1.27 3m4xA1 ARG 178 HG3 -0.02 0.06 -0.00 -0.04 1.67 1.66 3m4xA1 ARG 178 HD2 -0.01 -0.11 -0.08 -0.04 3.22 2.98 3m4xA1 ARG 178 HD3 -0.02 -0.09 -0.20 -0.04 3.22 2.86 3m4xA1 ILE 179 H -0.04 0.73 0.43 -0.55 8.25 8.82 3m4xA1 ILE 179 HA -0.20 0.19 1.11 -0.75 4.18 4.52 3m4xA1 ILE 179 HB -0.08 -0.00 0.08 -0.04 1.89 1.85 3m4xA1 ILE 179 HG12 -0.39 -0.02 -0.04 -0.04 1.49 1.00 3m4xA1 ILE 179 HG13 -0.04 -0.04 -0.45 -0.04 1.21 0.64 3m4xA1 ILE 179 HG23 -0.16 -0.04 -0.17 -0.04 0.93 0.52 3m4xA1 ILE 179 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 3m4xA1 VAL 180 H -0.14 0.77 0.41 -0.55 8.24 8.73 3m4xA1 VAL 180 HA -0.05 0.29 1.10 -0.75 4.13 4.72 3m4xA1 VAL 180 HB -0.09 -0.07 0.22 -0.04 2.12 2.14 3m4xA1 VAL 180 HG13 -0.07 -0.04 -0.21 -0.04 0.97 0.61 3m4xA1 VAL 180 HG23 -0.07 0.03 -0.14 -0.04 0.95 0.73 3m4xA1 VAL 181 H -0.00 0.95 0.33 -0.55 8.24 8.96 3m4xA1 VAL 181 HA -0.02 0.01 0.92 -0.75 4.13 4.28 3m4xA1 VAL 181 HB 0.17 0.02 0.27 -0.04 2.12 2.55 3m4xA1 VAL 181 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.93 3m4xA1 VAL 181 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 3m4xA1 ASP 182 H -0.05 0.16 -0.02 -0.55 8.40 7.94 3m4xA1 ASP 182 HA -0.12 0.14 0.77 -0.75 4.63 4.66 3m4xA1 ASP 182 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.60 3m4xA1 ASP 182 HB3 -0.04 0.10 0.20 -0.04 2.70 2.92 3m4xA1 ALA 183 H -0.20 0.55 0.19 -0.55 8.40 8.39 3m4xA1 ALA 183 HA 0.00 0.03 0.22 -0.75 4.34 3.84 3m4xA1 ALA 183 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3m4xA1 PRO 184 HA 0.02 0.03 0.58 -0.51 4.44 4.55 3m4xA1 PRO 184 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 3m4xA1 PRO 184 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 3m4xA1 PRO 184 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3m4xA1 PRO 184 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 3m4xA1 PRO 184 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 3m4xA1 PRO 184 HD3 0.01 0.16 0.22 -0.04 3.65 3.99 3m4xA1 CYS 185 H 0.01 0.22 0.23 -0.55 8.50 8.42 3m4xA1 CYS 185 HA 0.03 0.17 0.67 -0.75 4.58 4.69 3m4xA1 CYS 185 HB2 -0.03 -0.28 0.08 -0.04 2.97 2.70 3m4xA1 CYS 185 HB3 -0.03 0.24 -0.12 -0.04 2.97 3.03 3m4xA1 SER 186 H 0.04 0.08 0.09 -0.55 8.46 8.12 3m4xA1 SER 186 HA 0.08 0.18 0.27 -0.75 4.49 4.27 3m4xA1 SER 186 HB2 0.29 0.09 0.04 -0.04 3.95 4.32 3m4xA1 SER 186 HB3 0.07 -0.00 -0.12 -0.04 3.93 3.83 3m4xA1 GLY 187 H -0.02 -0.09 -0.31 -0.55 8.43 7.46 3m4xA1 GLY 187 HA2 -0.09 0.08 0.24 -0.51 4.01 3.73 3m4xA1 GLY 187 HA3 0.04 0.17 0.29 -0.51 4.01 4.00 3m4xA1 GLU 188 H -0.17 -0.18 0.06 -0.55 8.60 7.77 3m4xA1 GLU 188 HA -1.71 0.25 0.56 -0.75 4.29 2.63 3m4xA1 GLU 188 HB2 -0.07 -0.29 0.10 -0.04 2.09 1.79 3m4xA1 GLU 188 HB3 -0.28 0.10 0.11 -0.04 1.99 1.87 3m4xA1 GLU 188 HG2 -0.14 0.16 -0.02 -0.04 2.34 2.29 3m4xA1 GLU 188 HG3 0.18 -0.10 -0.10 -0.04 2.34 2.29 3m4xA1 GLY 189 H -0.42 0.33 -0.05 -0.55 8.43 7.75 3m4xA1 GLY 189 HA2 -0.27 0.19 0.37 -0.51 4.01 3.78 3m4xA1 GLY 189 HA3 -0.44 0.09 0.02 -0.51 4.01 3.18 3m4xA1 PHE 191 HA -0.07 -0.05 0.19 -0.75 4.62 3.93 3m4xA1 PHE 191 HB2 -0.08 0.06 0.02 -0.04 3.15 3.11 3m4xA1 PHE 191 HB3 -0.15 0.05 -0.12 -0.04 3.06 2.79 3m4xA1 PHE 191 HD2 -0.35 -0.00 0.01 -0.04 7.28 6.90 3m4xA1 PHE 191 HE2 -1.15 0.05 -0.07 -0.04 7.38 6.17 3m4xA1 PHE 191 HZ -1.16 -0.08 0.01 -0.04 7.32 6.05 3m4xA1 ARG 192 H 0.14 0.19 0.08 -0.55 8.46 8.31 3m4xA1 ARG 192 HA 0.05 0.17 0.47 -0.75 4.34 4.27 3m4xA1 ARG 192 HB2 0.08 -0.07 0.14 -0.04 1.90 2.00 3m4xA1 ARG 192 HB3 0.06 -0.04 -0.06 -0.04 1.80 1.72 3m4xA1 ARG 192 HG2 0.06 0.28 0.09 -0.04 1.67 2.06 3m4xA1 ARG 192 HG3 0.09 -0.06 0.02 -0.04 1.67 1.69 3m4xA1 ARG 192 HD2 0.06 0.05 -0.28 -0.04 3.22 3.00 3m4xA1 ARG 192 HD3 0.06 0.19 -0.11 -0.04 3.22 3.32 3m4xA1 LYS 193 H 0.07 0.11 -0.04 -0.55 8.42 8.01 3m4xA1 LYS 193 HA 0.04 0.10 0.39 -0.75 4.32 4.10 3m4xA1 LYS 193 HB2 0.05 0.00 0.11 -0.04 1.87 1.99 3m4xA1 LYS 193 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 3m4xA1 LYS 193 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 3m4xA1 LYS 193 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 3m4xA1 LYS 193 HD2 0.05 -0.01 0.03 -0.04 1.69 1.71 3m4xA1 LYS 193 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 3m4xA1 LYS 193 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 3m4xA1 LYS 193 HE3 0.05 0.05 0.02 -0.04 2.99 3.06 3m4xA1 ASP 194 H 0.06 0.15 -0.18 -0.55 8.40 7.88 3m4xA1 ASP 194 HA 0.02 0.30 1.05 -0.75 4.63 5.25 3m4xA1 ASP 194 HB2 0.03 0.06 -0.07 -0.04 2.71 2.68 3m4xA1 ASP 194 HB3 0.05 0.02 0.15 -0.04 2.70 2.87 3m4xA1 PRO 195 HA -0.06 0.19 0.42 -0.51 4.44 4.47 3m4xA1 PRO 195 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 3m4xA1 PRO 195 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 3m4xA1 PRO 195 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3m4xA1 PRO 195 HG3 -0.02 0.19 0.03 -0.04 2.03 2.19 3m4xA1 PRO 195 HD2 -0.00 0.02 0.23 -0.04 3.68 3.88 3m4xA1 PRO 195 HD3 0.00 0.45 -0.06 -0.04 3.65 4.00 3m4xA1 ASN 196 H -0.01 0.11 -0.34 -0.55 8.53 7.75 3m4xA1 ASN 196 HA -0.02 0.09 0.64 -0.75 4.76 4.71 3m4xA1 ASN 196 HB2 0.00 0.01 0.02 -0.04 2.88 2.87 3m4xA1 ASN 196 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 3m4xA1 ASN 196 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 3m4xA1 ASN 196 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 3m4xA1 ALA 197 H 0.03 0.40 -0.14 -0.55 8.40 8.14 3m4xA1 ALA 197 HA 0.11 -0.02 0.41 -0.75 4.34 4.08 3m4xA1 ALA 197 HB3 0.19 0.07 0.16 -0.04 1.41 1.80 3m4xA1 ILE 198 H -0.13 0.23 -0.32 -0.55 8.25 7.47 3m4xA1 ILE 198 HA -0.71 0.03 0.58 -0.75 4.18 3.33 3m4xA1 ILE 198 HB -0.27 0.13 0.17 -0.04 1.89 1.88 3m4xA1 ILE 198 HG12 -1.63 -0.09 0.04 -0.04 1.49 -0.23 3m4xA1 ILE 198 HG13 -0.61 -0.01 0.05 -0.04 1.21 0.59 3m4xA1 ILE 198 HG23 -0.39 0.02 -0.05 -0.04 0.93 0.47 3m4xA1 ILE 198 HD13 -0.30 0.05 -0.04 -0.04 0.88 0.54 3m4xA1 LYS 199 H -0.07 0.29 -0.06 -0.55 8.42 8.02 3m4xA1 LYS 199 HA -0.02 -0.00 0.41 -0.75 4.32 3.95 3m4xA1 LYS 199 HB2 -0.01 0.13 0.22 -0.04 1.87 2.17 3m4xA1 LYS 199 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 3m4xA1 LYS 199 HG2 -0.06 0.01 0.13 -0.04 1.46 1.50 3m4xA1 LYS 199 HG3 -0.04 0.02 0.13 -0.04 1.46 1.53 3m4xA1 LYS 199 HD2 -0.03 -0.03 0.06 -0.04 1.69 1.65 3m4xA1 LYS 199 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 3m4xA1 LYS 199 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 3m4xA1 LYS 199 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3m4xA1 GLU 200 H 0.05 0.43 -0.31 -0.55 8.60 8.22 3m4xA1 GLU 200 HA 0.02 0.03 0.41 -0.75 4.29 3.99 3m4xA1 GLU 200 HB2 0.08 0.07 -0.00 -0.04 2.09 2.20 3m4xA1 GLU 200 HB3 0.01 -0.10 0.09 -0.04 1.99 1.95 3m4xA1 GLU 200 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 3m4xA1 GLU 200 HG3 0.03 -0.05 -0.13 -0.04 2.34 2.14 3m4xA1 TRP 201 H 0.25 0.40 -0.38 -0.55 7.97 7.69 3m4xA1 TRP 201 HA 0.07 -0.05 0.62 -0.75 4.62 4.51 3m4xA1 TRP 201 HB2 0.21 0.25 0.21 -0.04 3.23 3.86 3m4xA1 TRP 201 HB3 0.03 0.06 0.19 -0.04 3.23 3.48 3m4xA1 TRP 201 HD1 0.21 0.17 -0.03 -0.04 7.22 7.53 3m4xA1 TRP 201 HE1 0.28 -0.17 -0.00 -0.04 10.20 10.26 3m4xA1 TRP 201 HE3 0.09 0.09 -0.36 -0.04 7.59 7.37 3m4xA1 TRP 201 HZ2 0.34 -0.05 -0.02 -0.04 7.44 7.67 3m4xA1 TRP 201 HZ3 0.15 -0.17 -0.21 -0.04 7.13 6.86 3m4xA1 TRP 201 HH2 0.21 -0.01 -0.29 -0.04 7.19 7.07 3m4xA1 THR 202 H -0.69 0.09 0.29 -0.55 8.28 7.43 3m4xA1 THR 202 HA -0.13 0.28 0.77 -0.75 4.39 4.55 3m4xA1 THR 202 HB -0.17 -0.07 0.22 -0.04 4.32 4.25 3m4xA1 THR 202 HG23 -0.11 0.11 -0.14 -0.04 1.22 1.04 3m4xA1 GLU 203 H -0.24 0.23 0.17 -0.55 8.60 8.21 3m4xA1 GLU 203 HA -0.48 0.12 0.43 -0.75 4.29 3.60 3m4xA1 GLU 203 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 3m4xA1 GLU 203 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 3m4xA1 GLU 203 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 3m4xA1 GLU 203 HG3 0.18 0.01 0.07 -0.04 2.34 2.56 3m4xA1 GLU 204 H -0.30 0.06 -0.28 -0.55 8.60 7.53 3m4xA1 GLU 204 HA -0.12 0.19 0.71 -0.75 4.29 4.32 3m4xA1 GLU 204 HB2 -0.14 0.03 0.03 -0.04 2.09 1.96 3m4xA1 GLU 204 HB3 -0.07 0.01 0.09 -0.04 1.99 1.98 3m4xA1 GLU 204 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.27 3m4xA1 GLU 204 HG3 -0.08 -0.07 -0.07 -0.04 2.34 2.08 3m4xA1 SER 205 H -0.51 0.32 -0.31 -0.55 8.46 7.41 3m4xA1 SER 205 HA -0.16 0.08 0.35 -0.75 4.49 4.01 3m4xA1 SER 205 HB2 -0.66 0.14 0.19 -0.04 3.95 3.57 3m4xA1 SER 205 HB3 -0.18 0.00 0.06 -0.04 3.93 3.76 3m4xA1 PRO 206 HA 0.03 0.01 0.37 -0.51 4.44 4.34 3m4xA1 PRO 206 HB2 0.00 0.08 0.05 -0.04 2.28 2.37 3m4xA1 PRO 206 HB3 0.05 -0.10 0.06 -0.04 2.02 1.99 3m4xA1 PRO 206 HG2 0.15 0.12 0.07 -0.04 2.03 2.32 3m4xA1 PRO 206 HG3 0.25 -0.02 0.07 -0.04 2.03 2.29 3m4xA1 PRO 206 HD2 -0.18 0.26 -0.22 -0.04 3.68 3.51 3m4xA1 PRO 206 HD3 -0.38 0.20 0.10 -0.04 3.65 3.53 3m4xA1 LEU 207 H -0.03 0.22 -0.23 -0.55 8.37 7.78 3m4xA1 LEU 207 HA -0.04 0.08 0.42 -0.75 4.35 4.05 3m4xA1 LEU 207 HB2 -0.02 0.06 0.10 -0.04 1.64 1.73 3m4xA1 LEU 207 HB3 -0.03 0.05 -0.01 -0.04 1.64 1.60 3m4xA1 LEU 207 HG -0.03 0.05 0.02 -0.04 1.64 1.64 3m4xA1 LEU 207 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.85 3m4xA1 LEU 207 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 3m4xA1 TYR 208 H 0.08 0.48 -0.07 -0.55 8.29 8.22 3m4xA1 TYR 208 HA -0.06 0.04 0.50 -0.75 4.56 4.28 3m4xA1 TYR 208 HB2 -0.08 0.00 0.09 -0.04 3.06 3.04 3m4xA1 TYR 208 HB3 -0.08 0.05 0.13 -0.04 2.98 3.04 3m4xA1 TYR 208 HD2 -0.05 0.01 -0.17 -0.04 7.15 6.91 3m4xA1 TYR 208 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 3m4xA1 CYS 209 H 0.10 0.56 -0.23 -0.55 8.50 8.38 3m4xA1 CYS 209 HA 0.01 0.06 0.42 -0.75 4.58 4.32 3m4xA1 CYS 209 HB2 0.04 0.06 0.13 -0.04 2.97 3.16 3m4xA1 CYS 209 HB3 0.03 0.02 0.01 -0.04 2.97 2.99 3m4xA1 GLN 210 H -0.05 0.49 -0.09 -0.55 8.47 8.28 3m4xA1 GLN 210 HA -0.10 0.03 0.44 -0.75 4.36 3.99 3m4xA1 GLN 210 HB2 -0.07 -0.02 0.03 -0.04 2.15 2.04 3m4xA1 GLN 210 HB3 -0.11 0.09 0.18 -0.04 2.02 2.14 3m4xA1 GLN 210 HG2 -0.25 -0.04 -0.20 -0.04 2.40 1.87 3m4xA1 GLN 210 HG3 -0.14 0.15 0.08 -0.04 2.39 2.43 3m4xA1 GLN 210 HE21 -0.05 -0.07 -0.02 -0.04 6.97 6.80 3m4xA1 GLN 210 HE22 -0.07 0.24 0.06 -0.04 7.69 7.88 3m4xA1 LYS 211 H -0.17 0.48 -0.19 -0.55 8.42 7.98 3m4xA1 LYS 211 HA -0.26 0.04 0.39 -0.75 4.32 3.73 3m4xA1 LYS 211 HB2 -0.25 0.10 0.09 -0.04 1.87 1.77 3m4xA1 LYS 211 HB3 -0.18 -0.03 0.04 -0.04 1.79 1.57 3m4xA1 LYS 211 HG2 -0.15 -0.03 0.03 -0.04 1.46 1.26 3m4xA1 LYS 211 HG3 -0.14 0.25 0.12 -0.04 1.46 1.65 3m4xA1 LYS 211 HD2 -0.11 -0.02 -0.00 -0.04 1.69 1.51 3m4xA1 LYS 211 HD3 -0.12 -0.01 0.01 -0.04 1.68 1.51 3m4xA1 LYS 211 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 3m4xA1 LYS 211 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.83 3m4xA1 ARG 212 H -0.23 0.36 -0.22 -0.55 8.46 7.82 3m4xA1 ARG 212 HA -0.15 0.01 0.53 -0.75 4.34 3.97 3m4xA1 ARG 212 HB2 -0.25 0.09 0.16 -0.04 1.90 1.85 3m4xA1 ARG 212 HB3 -0.09 0.10 0.07 -0.04 1.80 1.84 3m4xA1 ARG 212 HG2 -0.07 -0.04 0.06 -0.04 1.67 1.58 3m4xA1 ARG 212 HG3 -0.13 -0.02 0.06 -0.04 1.67 1.54 3m4xA1 ARG 212 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 3m4xA1 ARG 212 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3m4xA1 GLN 213 H -0.12 0.63 -0.11 -0.55 8.47 8.33 3m4xA1 GLN 213 HA 0.00 -0.01 0.45 -0.75 4.36 4.04 3m4xA1 GLN 213 HB2 -0.09 0.13 0.25 -0.04 2.15 2.40 3m4xA1 GLN 213 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.94 3m4xA1 GLN 213 HG2 0.27 -0.04 0.05 -0.04 2.40 2.64 3m4xA1 GLN 213 HG3 0.05 0.04 0.07 -0.04 2.39 2.51 3m4xA1 GLN 213 HE21 0.03 -0.31 -0.03 -0.04 6.97 6.63 3m4xA1 GLN 213 HE22 0.04 0.50 0.14 -0.04 7.69 8.33 3m4xA1 GLN 214 H -0.32 0.46 -0.22 -0.55 8.47 7.84 3m4xA1 GLN 214 HA -0.60 0.03 0.35 -0.75 4.36 3.39 3m4xA1 GLN 214 HB2 -0.49 0.13 0.15 -0.04 2.15 1.90 3m4xA1 GLN 214 HB3 -0.91 -0.02 -0.01 -0.04 2.02 1.03 3m4xA1 GLN 214 HG2 -2.43 -0.02 -0.01 -0.04 2.40 -0.09 3m4xA1 GLN 214 HG3 -0.77 0.16 0.06 -0.04 2.39 1.80 3m4xA1 GLN 214 HE21 -0.56 -0.04 -0.06 -0.04 6.97 6.26 3m4xA1 GLN 214 HE22 -1.19 0.00 -0.05 -0.04 7.69 6.41 3m4xA1 GLU 215 H -0.15 0.40 -0.21 -0.55 8.60 8.10 3m4xA1 GLU 215 HA 0.02 0.04 0.47 -0.75 4.29 4.07 3m4xA1 GLU 215 HB2 -0.07 0.11 0.20 -0.04 2.09 2.29 3m4xA1 GLU 215 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 3m4xA1 GLU 215 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 3m4xA1 GLU 215 HG3 -0.08 0.03 0.06 -0.04 2.34 2.31 3m4xA1 ILE 216 H -0.04 0.59 -0.07 -0.55 8.25 8.19 3m4xA1 ILE 216 HA 0.00 -0.04 0.48 -0.75 4.18 3.87 3m4xA1 ILE 216 HB 0.02 0.14 0.20 -0.04 1.89 2.20 3m4xA1 ILE 216 HG12 -0.02 -0.09 0.08 -0.04 1.49 1.42 3m4xA1 ILE 216 HG13 -0.03 0.18 0.13 -0.04 1.21 1.45 3m4xA1 ILE 216 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 3m4xA1 ILE 216 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 3m4xA1 LEU 217 H 0.02 0.62 -0.12 -0.55 8.37 8.34 3m4xA1 LEU 217 HA 0.02 -0.01 0.34 -0.75 4.35 3.94 3m4xA1 LEU 217 HB2 0.16 0.10 0.08 -0.04 1.64 1.95 3m4xA1 LEU 217 HB3 0.12 -0.01 -0.06 -0.04 1.64 1.64 3m4xA1 LEU 217 HG 0.05 0.02 0.04 -0.04 1.64 1.72 3m4xA1 LEU 217 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.56 3m4xA1 LEU 217 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3m4xA1 SER 218 H 0.13 0.40 -0.32 -0.55 8.46 8.12 3m4xA1 SER 218 HA 0.12 0.07 0.48 -0.75 4.49 4.41 3m4xA1 SER 218 HB2 0.24 -0.04 0.05 -0.04 3.95 4.16 3m4xA1 SER 218 HB3 0.41 0.05 0.09 -0.04 3.93 4.44 3m4xA1 SER 219 H 0.04 0.32 -0.28 -0.55 8.46 8.00 3m4xA1 SER 219 HA 0.03 0.09 0.63 -0.75 4.49 4.49 3m4xA1 SER 219 HB2 0.02 0.15 0.11 -0.04 3.95 4.18 3m4xA1 SER 219 HB3 0.03 0.01 -0.21 -0.04 3.93 3.71 3m4xA1 ALA 220 H -0.01 0.37 -0.05 -0.55 8.40 8.16 3m4xA1 ALA 220 HA -0.03 0.01 0.22 -0.75 4.34 3.79 3m4xA1 ALA 220 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.32 3m4xA1 ILE 221 H -0.14 0.48 -0.24 -0.55 8.25 7.80 3m4xA1 ILE 221 HA -0.32 0.03 0.19 -0.75 4.18 3.33 3m4xA1 ILE 221 HB -0.38 0.04 0.01 -0.04 1.89 1.51 3m4xA1 ILE 221 HG12 -0.30 -0.05 -0.07 -0.04 1.49 1.03 3m4xA1 ILE 221 HG13 -0.34 0.25 0.05 -0.04 1.21 1.13 3m4xA1 ILE 221 HG23 -0.55 -0.02 -0.14 -0.04 0.93 0.18 3m4xA1 ILE 221 HD13 -0.97 -0.04 -0.10 -0.04 0.88 -0.27 3m4xA1 LYS 222 H -0.08 0.21 -0.58 -0.55 8.42 7.42 3m4xA1 LYS 222 HA -0.08 -0.00 0.31 -0.75 4.32 3.79 3m4xA1 LYS 222 HB2 0.02 0.16 0.12 -0.04 1.87 2.14 3m4xA1 LYS 222 HB3 0.04 -0.08 0.12 -0.04 1.79 1.83 3m4xA1 LYS 222 HG2 0.04 -0.09 0.00 -0.04 1.46 1.38 3m4xA1 LYS 222 HG3 0.03 0.30 0.10 -0.04 1.46 1.85 3m4xA1 LYS 222 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 3m4xA1 LYS 222 HD3 0.05 -0.07 0.02 -0.04 1.68 1.65 3m4xA1 LYS 222 HE2 0.08 -0.06 -0.00 -0.04 2.99 2.96 3m4xA1 LYS 222 HE3 0.07 0.21 -0.02 -0.04 2.99 3.20 3m4xA1 LEU 224 HA 0.07 -0.07 0.22 -0.75 4.35 3.82 3m4xA1 LEU 224 HB2 -0.43 0.15 0.05 -0.04 1.64 1.37 3m4xA1 LEU 224 HB3 -0.19 0.06 -0.17 -0.04 1.64 1.30 3m4xA1 LEU 224 HG 0.01 0.01 -0.26 -0.04 1.64 1.37 3m4xA1 LEU 224 HD13 0.02 0.04 -0.26 -0.04 0.93 0.69 3m4xA1 LEU 224 HD23 -0.19 -0.03 -0.20 -0.04 0.89 0.43 3m4xA1 LYS 225 H 0.08 0.58 0.09 -0.55 8.42 8.62 3m4xA1 LYS 225 HA 0.09 0.15 0.62 -0.75 4.32 4.42 3m4xA1 LYS 225 HB2 0.03 -0.04 -0.07 -0.04 1.87 1.75 3m4xA1 LYS 225 HB3 0.02 -0.06 0.07 -0.04 1.79 1.79 3m4xA1 LYS 225 HG2 -0.03 0.18 -0.05 -0.04 1.46 1.52 3m4xA1 LYS 225 HG3 -0.03 -0.08 -0.71 -0.04 1.46 0.61 3m4xA1 LYS 225 HD2 -0.16 0.09 -0.06 -0.04 1.69 1.52 3m4xA1 LYS 225 HD3 -0.06 -0.13 -0.29 -0.04 1.68 1.17 3m4xA1 LYS 225 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.98 3m4xA1 LYS 225 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.89 3m4xA1 ASN 226 H 0.09 0.08 0.16 -0.55 8.53 8.31 3m4xA1 ASN 226 HA 0.05 0.19 0.58 -0.75 4.76 4.83 3m4xA1 ASN 226 HB2 0.03 -0.01 0.21 -0.04 2.88 3.06 3m4xA1 ASN 226 HB3 0.02 -0.08 0.15 -0.04 2.79 2.84 3m4xA1 ASN 226 HD21 -0.06 -0.04 0.01 -0.04 7.03 6.90 3m4xA1 ASN 226 HD22 -0.11 0.66 -0.12 -0.04 7.74 8.14 3m4xA1 LYS 227 H -0.10 0.53 0.39 -0.55 8.42 8.68 3m4xA1 LYS 227 HA -0.21 0.04 0.41 -0.75 4.32 3.80 3m4xA1 LYS 227 HB2 -0.02 0.20 0.05 -0.04 1.87 2.07 3m4xA1 LYS 227 HB3 -0.03 -0.06 0.22 -0.04 1.79 1.87 3m4xA1 LYS 227 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.39 3m4xA1 LYS 227 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.32 3m4xA1 LYS 227 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 3m4xA1 LYS 227 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 3m4xA1 LYS 227 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.97 3m4xA1 LYS 227 HE3 0.01 0.04 -0.06 -0.04 2.99 2.93 3m4xA1 GLY 228 H 0.10 0.44 -0.45 -0.55 8.43 7.97 3m4xA1 GLY 228 HA2 0.03 0.14 0.65 -0.51 4.01 4.31 3m4xA1 GLY 228 HA3 0.07 0.03 0.29 -0.51 4.01 3.88 3m4xA1 GLN 229 H 0.01 0.67 0.44 -0.55 8.47 9.05 3m4xA1 GLN 229 HA 0.01 0.24 1.22 -0.75 4.36 5.07 3m4xA1 GLN 229 HB2 -0.01 -0.02 0.18 -0.04 2.15 2.26 3m4xA1 GLN 229 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 3m4xA1 GLN 229 HG2 -0.01 0.06 -0.25 -0.04 2.40 2.16 3m4xA1 GLN 229 HG3 -0.00 0.05 0.04 -0.04 2.39 2.43 3m4xA1 GLN 229 HE21 0.00 -0.06 -0.10 -0.04 6.97 6.77 3m4xA1 GLN 229 HE22 -0.00 -0.03 -0.15 -0.04 7.69 7.47 3m4xA1 LEU 230 H 0.01 0.72 0.37 -0.55 8.37 8.92 3m4xA1 LEU 230 HA -0.02 0.21 1.04 -0.75 4.35 4.84 3m4xA1 LEU 230 HB2 -0.03 0.06 -0.09 -0.04 1.64 1.54 3m4xA1 LEU 230 HB3 0.01 -0.04 0.07 -0.04 1.64 1.63 3m4xA1 LEU 230 HG 0.05 -0.07 -0.47 -0.04 1.64 1.11 3m4xA1 LEU 230 HD13 -0.00 0.04 -0.10 -0.04 0.93 0.83 3m4xA1 LEU 230 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.66 3m4xA1 ILE 231 H -0.01 0.80 0.41 -0.55 8.25 8.90 3m4xA1 ILE 231 HA 0.01 0.36 1.21 -0.75 4.18 5.01 3m4xA1 ILE 231 HB -0.04 -0.07 0.16 -0.04 1.89 1.91 3m4xA1 ILE 231 HG12 -0.04 0.01 -0.23 -0.04 1.49 1.18 3m4xA1 ILE 231 HG13 -0.02 0.04 -0.06 -0.04 1.21 1.13 3m4xA1 ILE 231 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.67 3m4xA1 ILE 231 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.56 3m4xA1 TYR 232 H 0.12 0.62 0.33 -0.55 8.29 8.81 3m4xA1 TYR 232 HA 0.01 0.23 1.11 -0.75 4.56 5.15 3m4xA1 TYR 232 HB2 0.05 0.01 -0.03 -0.04 3.06 3.05 3m4xA1 TYR 232 HB3 0.07 -0.04 0.09 -0.04 2.98 3.05 3m4xA1 TYR 232 HD2 0.18 -0.03 -0.05 -0.04 7.15 7.20 3m4xA1 TYR 232 HE2 0.09 0.00 0.04 -0.04 6.85 6.95 3m4xA1 SER 233 H -0.51 0.61 0.50 -0.55 8.46 8.51 3m4xA1 SER 233 HA -0.20 0.30 1.04 -0.75 4.49 4.87 3m4xA1 SER 233 HB2 -0.02 0.09 0.19 -0.04 3.95 4.17 3m4xA1 SER 233 HB3 -0.11 -0.01 -0.24 -0.04 3.93 3.53 3m4xA1 THR 234 H -0.06 0.58 0.44 -0.55 8.28 8.69 3m4xA1 THR 234 HA -0.20 0.20 0.80 -0.75 4.39 4.44 3m4xA1 THR 234 HB -0.09 0.07 -0.23 -0.04 4.32 4.03 3m4xA1 THR 234 HG23 -0.12 -0.06 -0.14 -0.04 1.22 0.86 3m4xA1 CYS 235 H -0.25 0.18 0.07 -0.55 8.50 7.96 3m4xA1 CYS 235 HA -0.78 0.37 1.01 -0.75 4.58 4.43 3m4xA1 CYS 235 HB2 -0.37 0.08 0.22 -0.04 2.97 2.85 3m4xA1 CYS 235 HB3 -0.57 0.06 0.06 -0.04 2.97 2.49 3m4xA1 THR 236 H -0.30 0.34 -0.33 -0.55 8.28 7.44 3m4xA1 THR 236 HA -0.46 0.04 0.77 -0.75 4.39 3.99 3m4xA1 THR 236 HB -0.11 -0.16 -0.12 -0.04 4.32 3.90 3m4xA1 THR 236 HG23 -0.06 0.04 -0.19 -0.04 1.22 0.96 3m4xA1 PHE 237 H -0.03 0.07 0.07 -0.55 8.34 7.90 3m4xA1 PHE 237 HA -0.19 0.27 0.58 -0.75 4.62 4.53 3m4xA1 PHE 237 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.08 3m4xA1 PHE 237 HB3 -0.01 0.04 -0.00 -0.04 3.06 3.04 3m4xA1 PHE 237 HD2 -0.38 -0.03 -0.11 -0.04 7.28 6.71 3m4xA1 PHE 237 HE2 -0.03 0.26 -0.03 -0.04 7.38 7.54 3m4xA1 PHE 237 HZ 0.20 0.28 0.09 -0.04 7.32 7.85 3m4xA1 ALA 238 H 0.16 -0.09 -0.08 -0.55 8.40 7.85 3m4xA1 ALA 238 HA 0.09 0.19 0.26 -0.75 4.34 4.13 3m4xA1 ALA 238 HB3 0.12 -0.01 0.08 -0.04 1.41 1.57 3m4xA1 PRO 239 HA -0.08 -0.01 0.61 -0.51 4.44 4.45 3m4xA1 PRO 239 HB2 -0.22 0.03 0.08 -0.04 2.28 2.12 3m4xA1 PRO 239 HB3 -0.15 0.16 0.17 -0.04 2.02 2.16 3m4xA1 PRO 239 HG2 -0.89 0.09 0.11 -0.04 2.03 1.30 3m4xA1 PRO 239 HG3 -1.43 0.09 0.13 -0.04 2.03 0.79 3m4xA1 PRO 239 HD2 -0.33 0.04 0.23 -0.04 3.68 3.57 3m4xA1 PRO 239 HD3 -0.39 0.28 0.17 -0.04 3.65 3.66 3m4xA1 GLU 240 H -0.09 0.12 -0.19 -0.55 8.60 7.89 3m4xA1 GLU 240 HA -0.05 0.12 0.22 -0.75 4.29 3.83 3m4xA1 GLU 240 HB2 -0.03 -0.10 -0.08 -0.04 2.09 1.85 3m4xA1 GLU 240 HB3 -0.05 0.08 -0.11 -0.04 1.99 1.88 3m4xA1 GLU 240 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 3m4xA1 GLU 240 HG3 -0.05 0.08 -0.01 -0.04 2.34 2.32 3m4xA1 GLU 241 H -0.06 0.18 -0.60 -0.55 8.60 7.57 3m4xA1 GLU 241 HA -0.01 0.23 0.75 -0.75 4.29 4.51 3m4xA1 GLU 241 HB2 -0.02 -0.02 -0.06 -0.04 2.09 1.95 3m4xA1 GLU 241 HB3 0.03 0.07 0.04 -0.04 1.99 2.10 3m4xA1 GLU 241 HG2 0.00 0.12 -0.12 -0.04 2.34 2.30 3m4xA1 GLU 241 HG3 -0.00 -0.11 -0.17 -0.04 2.34 2.02 3m4xA1 ASN 242 H -0.16 0.25 -0.24 -0.55 8.53 7.83 3m4xA1 ASN 242 HA -0.41 0.26 0.82 -0.75 4.76 4.68 3m4xA1 ASN 242 HB2 -0.53 -0.11 0.14 -0.04 2.88 2.34 3m4xA1 ASN 242 HB3 -2.75 0.04 -0.01 -0.04 2.79 0.03 3m4xA1 ASN 242 HD21 -0.17 0.25 -0.24 -0.04 7.03 6.82 3m4xA1 ASN 242 HD22 -0.23 0.02 -0.25 -0.04 7.74 7.24 3m4xA1 GLU 243 H -0.19 0.15 0.15 -0.55 8.60 8.17 3m4xA1 GLU 243 HA 0.17 0.07 0.31 -0.75 4.29 4.10 3m4xA1 GLU 243 HB2 0.21 0.11 -0.05 -0.04 2.09 2.31 3m4xA1 GLU 243 HB3 0.19 -0.02 -0.25 -0.04 1.99 1.87 3m4xA1 GLU 243 HG2 0.26 0.15 -0.06 -0.04 2.34 2.64 3m4xA1 GLU 243 HG3 0.28 0.04 -0.03 -0.04 2.34 2.59 3m4xA1 GLU 244 H 0.00 0.43 -0.23 -0.55 8.60 8.26 3m4xA1 GLU 244 HA 0.09 0.04 0.52 -0.75 4.29 4.19 3m4xA1 GLU 244 HB2 -0.01 0.08 0.01 -0.04 2.09 2.13 3m4xA1 GLU 244 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.96 3m4xA1 GLU 244 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 3m4xA1 GLU 244 HG3 0.04 0.07 -0.09 -0.04 2.34 2.32 3m4xA1 ILE 245 H -0.00 0.12 -0.42 -0.55 8.25 7.40 3m4xA1 ILE 245 HA 0.03 0.05 0.45 -0.75 4.18 3.97 3m4xA1 ILE 245 HB -0.05 0.16 -0.13 -0.04 1.89 1.83 3m4xA1 ILE 245 HG12 -0.06 0.03 0.01 -0.04 1.49 1.42 3m4xA1 ILE 245 HG13 -0.04 0.06 0.02 -0.04 1.21 1.21 3m4xA1 ILE 245 HG23 -0.55 0.00 -0.24 -0.04 0.93 0.10 3m4xA1 ILE 245 HD13 -0.26 0.00 0.00 -0.04 0.88 0.58 3m4xA1 ILE 246 H 0.11 0.50 -0.19 -0.55 8.25 8.13 3m4xA1 ILE 246 HA 0.10 0.09 0.39 -0.75 4.18 4.01 3m4xA1 ILE 246 HB 0.20 0.01 0.00 -0.04 1.89 2.06 3m4xA1 ILE 246 HG12 0.36 0.26 -0.06 -0.04 1.49 2.02 3m4xA1 ILE 246 HG13 0.46 -0.04 -0.11 -0.04 1.21 1.48 3m4xA1 ILE 246 HG23 0.13 0.00 -0.12 -0.04 0.93 0.91 3m4xA1 ILE 246 HD13 0.23 0.00 -0.14 -0.04 0.88 0.93 3m4xA1 SER 247 H 0.14 0.44 -0.26 -0.55 8.46 8.24 3m4xA1 SER 247 HA 0.10 0.03 0.44 -0.75 4.49 4.31 3m4xA1 SER 247 HB2 0.14 0.16 0.15 -0.04 3.95 4.35 3m4xA1 SER 247 HB3 0.10 -0.01 -0.03 -0.04 3.93 3.95 3m4xA1 TRP 248 H 0.30 0.59 -0.11 -0.55 7.97 8.20 3m4xA1 TRP 248 HA 0.03 -0.01 0.40 -0.75 4.62 4.28 3m4xA1 TRP 248 HB2 0.01 -0.00 0.11 -0.04 3.23 3.31 3m4xA1 TRP 248 HB3 -0.00 0.14 0.16 -0.04 3.23 3.49 3m4xA1 TRP 248 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.14 3m4xA1 TRP 248 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 3m4xA1 TRP 248 HE3 -0.01 0.11 -0.13 -0.04 7.59 7.52 3m4xA1 TRP 248 HZ2 0.08 -0.02 -0.06 -0.04 7.44 7.40 3m4xA1 TRP 248 HZ3 -0.02 -0.00 -0.11 -0.04 7.13 6.95 3m4xA1 TRP 248 HH2 0.13 0.08 -0.04 -0.04 7.19 7.32 3m4xA1 LEU 249 H 0.29 0.55 -0.27 -0.55 8.37 8.39 3m4xA1 LEU 249 HA -0.12 0.02 0.38 -0.75 4.35 3.87 3m4xA1 LEU 249 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 3m4xA1 LEU 249 HB3 0.04 -0.00 -0.14 -0.04 1.64 1.50 3m4xA1 LEU 249 HG 0.27 0.08 -0.05 -0.04 1.64 1.89 3m4xA1 LEU 249 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.69 3m4xA1 LEU 249 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 3m4xA1 VAL 250 H 0.06 0.50 -0.15 -0.55 8.24 8.10 3m4xA1 VAL 250 HA 0.04 0.12 0.45 -0.75 4.13 3.99 3m4xA1 VAL 250 HB 0.05 0.00 0.17 -0.04 2.12 2.30 3m4xA1 VAL 250 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 3m4xA1 VAL 250 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 3m4xA1 GLU 251 H -0.05 0.48 -0.23 -0.55 8.60 8.26 3m4xA1 GLU 251 HA -0.05 0.05 0.58 -0.75 4.29 4.11 3m4xA1 GLU 251 HB2 -0.08 0.05 0.09 -0.04 2.09 2.12 3m4xA1 GLU 251 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.82 3m4xA1 GLU 251 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.25 3m4xA1 GLU 251 HG3 0.01 0.00 -0.06 -0.04 2.34 2.26 3m4xA1 ASN 252 H -0.29 0.39 -0.20 -0.55 8.53 7.88 3m4xA1 ASN 252 HA -0.35 0.14 0.81 -0.75 4.76 4.60 3m4xA1 ASN 252 HB2 -1.05 0.12 0.06 -0.04 2.88 1.97 3m4xA1 ASN 252 HB3 -0.84 -0.07 0.11 -0.04 2.79 1.94 3m4xA1 ASN 252 HD21 -0.14 -0.08 -0.06 -0.04 7.03 6.71 3m4xA1 ASN 252 HD22 -0.27 0.01 -0.00 -0.04 7.74 7.44 3m4xA1 TYR 253 H -0.06 0.38 -0.09 -0.55 8.29 7.97 3m4xA1 TYR 253 HA -0.03 0.15 0.82 -0.75 4.56 4.74 3m4xA1 TYR 253 HB2 -0.05 0.10 -0.02 -0.04 3.06 3.05 3m4xA1 TYR 253 HB3 0.11 -0.03 -0.06 -0.04 2.98 2.96 3m4xA1 TYR 253 HD2 -0.20 0.04 -0.04 -0.04 7.15 6.90 3m4xA1 TYR 253 HE2 -0.59 -0.04 -0.08 -0.04 6.85 6.10 3m4xA1 PRO 254 HA 0.03 0.15 0.54 -0.51 4.44 4.65 3m4xA1 PRO 254 HB2 -0.07 -0.06 0.15 -0.04 2.28 2.26 3m4xA1 PRO 254 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 3m4xA1 PRO 254 HG2 -0.15 -0.11 0.11 -0.04 2.03 1.84 3m4xA1 PRO 254 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 3m4xA1 PRO 254 HD2 0.36 0.13 0.16 -0.04 3.68 4.29 3m4xA1 PRO 254 HD3 0.07 0.15 0.11 -0.04 3.65 3.93 3m4xA1 VAL 255 H 0.11 0.71 0.09 -0.55 8.24 8.60 3m4xA1 VAL 255 HA 0.19 0.37 1.15 -0.75 4.13 5.08 3m4xA1 VAL 255 HB 0.11 -0.00 -0.15 -0.04 2.12 2.03 3m4xA1 VAL 255 HG13 0.21 -0.04 -0.32 -0.04 0.97 0.79 3m4xA1 VAL 255 HG23 0.09 0.02 -0.25 -0.04 0.95 0.76 3m4xA1 THR 256 H 0.17 0.53 0.33 -0.55 8.28 8.76 3m4xA1 THR 256 HA 0.07 0.14 1.00 -0.75 4.39 4.85 3m4xA1 THR 256 HB 0.07 0.06 0.02 -0.04 4.32 4.44 3m4xA1 THR 256 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 3m4xA1 ILE 257 H 0.05 0.09 0.14 -0.55 8.25 7.99 3m4xA1 ILE 257 HA 0.05 0.15 0.72 -0.75 4.18 4.36 3m4xA1 ILE 257 HB 0.04 -0.08 0.07 -0.04 1.89 1.88 3m4xA1 ILE 257 HG12 0.07 0.03 -0.07 -0.04 1.49 1.47 3m4xA1 ILE 257 HG13 0.06 -0.01 0.03 -0.04 1.21 1.24 3m4xA1 ILE 257 HG23 0.04 0.03 -0.12 -0.04 0.93 0.84 3m4xA1 ILE 257 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.74 3m4xA1 GLU 258 H 0.03 0.69 0.40 -0.55 8.60 9.17 3m4xA1 GLU 258 HA 0.02 0.07 0.90 -0.75 4.29 4.54 3m4xA1 GLU 258 HB2 0.03 -0.02 -0.13 -0.04 2.09 1.92 3m4xA1 GLU 258 HB3 0.01 0.12 -0.13 -0.04 1.99 1.94 3m4xA1 GLU 258 HG2 0.02 0.06 -0.06 -0.04 2.34 2.32 3m4xA1 GLU 258 HG3 0.02 -0.11 0.08 -0.04 2.34 2.29 3m4xA1 GLU 259 H 0.01 0.06 0.15 -0.55 8.60 8.28 3m4xA1 GLU 259 HA -0.00 0.11 0.61 -0.75 4.29 4.26 3m4xA1 GLU 259 HB2 0.00 0.00 0.08 -0.04 2.09 2.14 3m4xA1 GLU 259 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 3m4xA1 GLU 259 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 3m4xA1 GLU 259 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 3m4xA1 ILE 260 H -0.02 0.18 0.11 -0.55 8.25 7.97 3m4xA1 ILE 260 HA -0.02 0.27 0.86 -0.75 4.18 4.53 3m4xA1 ILE 260 HB -0.04 -0.04 0.17 -0.04 1.89 1.94 3m4xA1 ILE 260 HG12 -0.04 0.11 -0.08 -0.04 1.49 1.44 3m4xA1 ILE 260 HG13 -0.04 0.06 -0.23 -0.04 1.21 0.96 3m4xA1 ILE 260 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.74 3m4xA1 ILE 260 HD13 -0.09 -0.06 -0.09 -0.04 0.88 0.60 3m4xA1 PRO 261 HA -0.00 -0.03 0.39 -0.51 4.44 4.28 3m4xA1 PRO 261 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 3m4xA1 PRO 261 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 3m4xA1 PRO 261 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 3m4xA1 PRO 261 HG3 -0.00 -0.04 -0.02 -0.04 2.03 1.93 3m4xA1 PRO 261 HD2 -0.01 0.18 0.12 -0.04 3.68 3.93 3m4xA1 PRO 261 HD3 -0.01 0.30 -0.11 -0.04 3.65 3.79 3m4xA1 LEU 262 H 0.00 0.20 0.21 -0.55 8.37 8.24 3m4xA1 LEU 262 HA 0.01 0.10 0.58 -0.75 4.35 4.29 3m4xA1 LEU 262 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 3m4xA1 LEU 262 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 3m4xA1 LEU 262 HG -0.01 0.14 -0.36 -0.04 1.64 1.36 3m4xA1 LEU 262 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3m4xA1 LEU 262 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 3m4xA1 THR 263 H 0.02 0.13 0.11 -0.55 8.28 7.98 3m4xA1 THR 263 HA 0.01 0.11 0.69 -0.75 4.39 4.44 3m4xA1 THR 263 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 3m4xA1 THR 263 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.11 3m4xA1 GLN 264 H 0.03 0.07 0.08 -0.55 8.47 8.11 3m4xA1 GLN 264 HA 0.02 -0.01 0.53 -0.75 4.36 4.14 3m4xA1 GLN 264 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 3m4xA1 GLN 264 HB3 0.14 -0.01 0.10 -0.04 2.02 2.21 3m4xA1 GLN 264 HG2 -0.16 -0.09 -0.06 -0.04 2.40 2.06 3m4xA1 GLN 264 HG3 0.15 0.25 -0.18 -0.04 2.39 2.56 3m4xA1 GLN 264 HE21 -0.02 -0.05 0.04 -0.04 6.97 6.89 3m4xA1 GLN 264 HE22 0.02 0.04 0.05 -0.04 7.69 7.76 3m4xA1 SER 265 H 0.04 0.05 0.20 -0.55 8.46 8.20 3m4xA1 SER 265 HA 0.04 0.13 0.54 -0.75 4.49 4.45 3m4xA1 SER 265 HB2 0.03 -0.06 0.14 -0.04 3.95 4.03 3m4xA1 SER 265 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 3m4xA1 VAL 266 H 0.05 0.27 0.23 -0.55 8.24 8.24 3m4xA1 VAL 266 HA 0.10 0.06 0.80 -0.75 4.13 4.34 3m4xA1 VAL 266 HB 0.01 0.14 0.12 -0.04 2.12 2.35 3m4xA1 VAL 266 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.80 3m4xA1 VAL 266 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 3m4xA1 SER 267 H 0.10 0.14 0.24 -0.55 8.46 8.40 3m4xA1 SER 267 HA 0.11 0.08 0.71 -0.75 4.49 4.63 3m4xA1 SER 267 HB2 0.24 0.14 -0.01 -0.04 3.95 4.28 3m4xA1 SER 267 HB3 0.37 -0.04 0.11 -0.04 3.93 4.34 3m4xA1 SER 268 H 0.13 0.12 0.22 -0.55 8.46 8.38 3m4xA1 SER 268 HA 0.04 0.31 1.11 -0.75 4.49 5.20 3m4xA1 SER 268 HB2 0.03 0.45 0.25 -0.04 3.95 4.64 3m4xA1 SER 268 HB3 0.04 -0.09 0.02 -0.04 3.93 3.85 3m4xA1 GLY 269 H 0.09 0.61 -0.06 -0.55 8.43 8.53 3m4xA1 GLY 269 HA2 0.29 -0.03 0.42 -0.51 4.01 4.18 3m4xA1 GLY 269 HA3 0.26 0.08 0.19 -0.51 4.01 4.03 3m4xA1 ARG 270 H 0.11 0.11 0.07 -0.55 8.46 8.20 3m4xA1 ARG 270 HA -0.15 0.22 0.84 -0.75 4.34 4.50 3m4xA1 ARG 270 HB2 -1.06 -0.07 0.12 -0.04 1.90 0.86 3m4xA1 ARG 270 HB3 -0.71 -0.02 0.03 -0.04 1.80 1.06 3m4xA1 ARG 270 HG2 -0.29 0.15 -0.18 -0.04 1.67 1.31 3m4xA1 ARG 270 HG3 -0.45 -0.00 -0.01 -0.04 1.67 1.17 3m4xA1 ARG 270 HD2 -2.91 -0.01 -0.01 -0.04 3.22 0.25 3m4xA1 ARG 270 HD3 -0.85 -0.01 -0.01 -0.04 3.22 2.31 3m4xA1 SER 271 H -0.06 0.25 0.09 -0.55 8.46 8.18 3m4xA1 SER 271 HA 0.04 0.06 0.27 -0.75 4.49 4.11 3m4xA1 SER 271 HB2 0.02 0.08 0.02 -0.04 3.95 4.02 3m4xA1 SER 271 HB3 0.00 -0.05 0.09 -0.04 3.93 3.94 3m4xA1 GLU 272 H -0.12 0.06 -0.25 -0.55 8.60 7.73 3m4xA1 GLU 272 HA 0.05 0.15 0.35 -0.75 4.29 4.08 3m4xA1 GLU 272 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 3m4xA1 GLU 272 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.95 3m4xA1 GLU 272 HG2 -0.36 0.04 -0.22 -0.04 2.34 1.75 3m4xA1 GLU 272 HG3 -0.07 0.05 -0.04 -0.04 2.34 2.25 3m4xA1 TRP 273 H 0.07 0.39 -0.47 -0.55 7.97 7.42 3m4xA1 TRP 273 HA 0.03 0.18 0.85 -0.75 4.62 4.92 3m4xA1 TRP 273 HB2 0.06 0.05 0.13 -0.04 3.23 3.43 3m4xA1 TRP 273 HB3 0.03 -0.14 0.19 -0.04 3.23 3.27 3m4xA1 TRP 273 HD1 0.02 0.16 -0.32 -0.04 7.22 7.04 3m4xA1 TRP 273 HE1 0.01 0.10 -0.01 -0.04 10.20 10.26 3m4xA1 TRP 273 HE3 0.12 -0.08 0.06 -0.04 7.59 7.65 3m4xA1 TRP 273 HZ2 0.02 0.21 -0.07 -0.04 7.44 7.56 3m4xA1 TRP 273 HZ3 0.48 0.04 -0.01 -0.04 7.13 7.60 3m4xA1 TRP 273 HH2 0.33 -0.00 -0.07 -0.04 7.19 7.41 3m4xA1 GLY 274 H 0.16 0.50 -0.23 -0.55 8.43 8.32 3m4xA1 GLY 274 HA2 0.13 0.14 0.70 -0.51 4.01 4.47 3m4xA1 GLY 274 HA3 0.13 -0.05 0.28 -0.51 4.01 3.87 3m4xA1 SER 275 H 0.09 0.08 0.14 -0.55 8.46 8.23 3m4xA1 SER 275 HA 0.06 0.22 0.72 -0.75 4.49 4.74 3m4xA1 SER 275 HB2 0.05 0.00 0.17 -0.04 3.95 4.14 3m4xA1 SER 275 HB3 0.07 0.05 -0.12 -0.04 3.93 3.89 3m4xA1 VAL 276 H 0.07 0.11 0.15 -0.55 8.24 8.02 3m4xA1 VAL 276 HA 0.04 0.21 0.84 -0.75 4.13 4.47 3m4xA1 VAL 276 HB 0.04 0.02 0.15 -0.04 2.12 2.28 3m4xA1 VAL 276 HG13 0.05 0.00 -0.16 -0.04 0.97 0.81 3m4xA1 VAL 276 HG23 0.07 0.04 -0.10 -0.04 0.95 0.92 3m4xA1 ALA 277 H 0.03 0.17 0.14 -0.55 8.40 8.19 3m4xA1 ALA 277 HA 0.03 0.03 0.51 -0.75 4.34 4.15 3m4xA1 ALA 277 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3m4xA1 GLY 278 H 0.03 0.11 0.17 -0.55 8.43 8.19 3m4xA1 GLY 278 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 3m4xA1 GLY 278 HA3 0.03 0.21 0.27 -0.51 4.01 4.01 3m4xA1 LEU 279 H 0.05 0.17 -0.35 -0.55 8.37 7.70 3m4xA1 LEU 279 HA 0.10 0.14 0.28 -0.75 4.35 4.11 3m4xA1 LEU 279 HB2 0.07 0.00 -0.04 -0.04 1.64 1.63 3m4xA1 LEU 279 HB3 0.10 -0.05 -0.41 -0.04 1.64 1.24 3m4xA1 LEU 279 HG 0.17 -0.08 -0.10 -0.04 1.64 1.59 3m4xA1 LEU 279 HD13 0.14 0.04 -0.11 -0.04 0.93 0.96 3m4xA1 LEU 279 HD23 0.10 0.10 0.03 -0.04 0.89 1.08 3m4xA1 GLU 280 H 0.03 -0.02 -0.37 -0.55 8.60 7.69 3m4xA1 GLU 280 HA 0.03 0.27 0.44 -0.75 4.29 4.28 3m4xA1 GLU 280 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 3m4xA1 GLU 280 HB3 0.01 -0.11 0.08 -0.04 1.99 1.92 3m4xA1 GLU 280 HG2 0.01 0.16 -0.27 -0.04 2.34 2.20 3m4xA1 GLU 280 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 3m4xA1 LYS 281 H 0.03 0.39 -0.42 -0.55 8.42 7.86 3m4xA1 LYS 281 HA 0.01 0.07 0.55 -0.75 4.32 4.19 3m4xA1 LYS 281 HB2 0.02 0.13 -0.03 -0.04 1.87 1.95 3m4xA1 LYS 281 HB3 0.01 0.10 -0.09 -0.04 1.79 1.76 3m4xA1 LYS 281 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 3m4xA1 LYS 281 HG3 0.02 -0.17 -0.04 -0.04 1.46 1.23 3m4xA1 LYS 281 HD2 0.02 0.07 -0.17 -0.04 1.69 1.57 3m4xA1 LYS 281 HD3 0.01 -0.03 -0.20 -0.04 1.68 1.42 3m4xA1 LYS 281 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3m4xA1 LYS 281 HE3 0.02 -0.15 0.01 -0.04 2.99 2.83 3m4xA1 THR 282 H 0.04 0.27 -0.24 -0.55 8.28 7.79 3m4xA1 THR 282 HA -0.10 0.22 0.93 -0.75 4.39 4.68 3m4xA1 THR 282 HB -0.33 0.09 0.14 -0.04 4.32 4.17 3m4xA1 THR 282 HG23 0.09 -0.03 0.02 -0.04 1.22 1.26 3m4xA1 ILE 283 H -0.33 0.62 0.35 -0.55 8.25 8.34 3m4xA1 ILE 283 HA -0.05 0.30 0.92 -0.75 4.18 4.59 3m4xA1 ILE 283 HB -0.20 -0.07 0.13 -0.04 1.89 1.72 3m4xA1 ILE 283 HG12 -0.06 0.07 -0.09 -0.04 1.49 1.37 3m4xA1 ILE 283 HG13 -0.09 0.02 -0.15 -0.04 1.21 0.94 3m4xA1 ILE 283 HG23 -0.14 0.00 -0.31 -0.04 0.93 0.44 3m4xA1 ILE 283 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.69 3m4xA1 ARG 284 H 0.01 0.58 -0.20 -0.55 8.46 8.30 3m4xA1 ARG 284 HA -0.04 0.29 0.99 -0.75 4.34 4.83 3m4xA1 ARG 284 HB2 0.10 0.02 -0.34 -0.04 1.90 1.65 3m4xA1 ARG 284 HB3 -0.44 -0.06 -0.22 -0.04 1.80 1.04 3m4xA1 ARG 284 HG2 0.06 0.05 -0.04 -0.04 1.67 1.69 3m4xA1 ARG 284 HG3 0.33 -0.05 -0.40 -0.04 1.67 1.50 3m4xA1 ARG 284 HD2 0.34 0.20 -0.11 -0.04 3.22 3.61 3m4xA1 ARG 284 HD3 0.20 -0.03 -0.10 -0.04 3.22 3.25 3m4xA1 ILE 285 H -0.15 0.61 0.21 -0.55 8.25 8.37 3m4xA1 ILE 285 HA 0.02 0.11 0.87 -0.75 4.18 4.43 3m4xA1 ILE 285 HB -0.04 -0.20 0.12 -0.04 1.89 1.73 3m4xA1 ILE 285 HG12 -0.19 0.05 -0.05 -0.04 1.49 1.25 3m4xA1 ILE 285 HG13 -0.18 -0.02 -0.48 -0.04 1.21 0.49 3m4xA1 ILE 285 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.69 3m4xA1 ILE 285 HD13 -0.55 0.02 -0.08 -0.04 0.88 0.23 3m4xA1 TRP 286 H 0.26 0.16 0.03 -0.55 7.97 7.87 3m4xA1 TRP 286 HA 0.29 0.25 0.80 -0.75 4.62 5.20 3m4xA1 TRP 286 HB2 -0.19 -0.04 0.06 -0.04 3.23 3.02 3m4xA1 TRP 286 HB3 -0.13 -0.04 -0.02 -0.04 3.23 3.00 3m4xA1 TRP 286 HD1 0.00 0.00 -0.10 -0.04 7.22 7.09 3m4xA1 TRP 286 HE1 0.08 0.06 -0.08 -0.04 10.20 10.21 3m4xA1 TRP 286 HE3 -0.51 0.03 -0.01 -0.04 7.59 7.06 3m4xA1 TRP 286 HZ2 0.49 0.00 -0.06 -0.04 7.44 7.84 3m4xA1 TRP 286 HZ3 -1.37 -0.03 -0.06 -0.04 7.13 5.63 3m4xA1 TRP 286 HH2 0.17 -0.01 -0.06 -0.04 7.19 7.24 3m4xA1 PRO 287 HA 0.23 0.33 0.24 -0.51 4.44 4.74 3m4xA1 PRO 287 HB2 0.25 -0.03 -0.10 -0.04 2.28 2.36 3m4xA1 PRO 287 HB3 0.23 0.11 0.04 -0.04 2.02 2.37 3m4xA1 PRO 287 HG2 0.40 -0.01 0.05 -0.04 2.03 2.43 3m4xA1 PRO 287 HG3 0.52 0.48 0.09 -0.04 2.03 3.09 3m4xA1 PRO 287 HD2 0.78 -0.02 0.15 -0.04 3.68 4.55 3m4xA1 PRO 287 HD3 0.66 0.16 0.22 -0.04 3.65 4.65 3m4xA1 HIS 288 H 0.50 0.02 -0.25 -0.55 8.41 8.13 3m4xA1 HIS 288 HA 0.10 0.20 0.56 -0.75 4.63 4.74 3m4xA1 HIS 288 HB2 0.05 -0.01 -0.06 -0.04 3.26 3.20 3m4xA1 HIS 288 HB3 0.11 0.07 -0.16 -0.04 3.20 3.18 3m4xA1 HIS 288 HD2 -0.07 0.00 -0.15 -0.04 6.97 6.71 3m4xA1 HIS 288 HE1 -0.88 -0.01 -0.07 -0.04 7.75 6.75 3m4xA1 LYS 289 H -0.02 0.24 -0.52 -0.55 8.42 7.56 3m4xA1 LYS 289 HA -0.07 0.16 0.70 -0.75 4.32 4.35 3m4xA1 LYS 289 HB2 -0.39 -0.16 -0.06 -0.04 1.87 1.23 3m4xA1 LYS 289 HB3 0.01 0.01 -0.09 -0.04 1.79 1.68 3m4xA1 LYS 289 HG2 -0.08 0.05 -0.03 -0.04 1.46 1.36 3m4xA1 LYS 289 HG3 -0.33 -0.03 -0.15 -0.04 1.46 0.91 3m4xA1 LYS 289 HD2 -0.23 -0.06 -0.06 -0.04 1.69 1.30 3m4xA1 LYS 289 HD3 0.03 0.01 -0.06 -0.04 1.68 1.63 3m4xA1 LYS 289 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 3m4xA1 LYS 289 HE3 -0.12 -0.03 -0.03 -0.04 2.99 2.76 3m4xA1 ASP 290 H 0.11 0.65 0.20 -0.55 8.40 8.82 3m4xA1 ASP 290 HA 0.11 0.18 0.77 -0.75 4.63 4.94 3m4xA1 ASP 290 HB2 0.18 0.01 -0.01 -0.04 2.71 2.84 3m4xA1 ASP 290 HB3 0.24 0.02 0.18 -0.04 2.70 3.10 3m4xA1 GLN 291 H 0.21 0.12 0.13 -0.55 8.47 8.38 3m4xA1 GLN 291 HA 0.10 0.16 0.73 -0.75 4.36 4.59 3m4xA1 GLN 291 HB2 -0.08 0.00 0.10 -0.04 2.15 2.13 3m4xA1 GLN 291 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 3m4xA1 GLN 291 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 3m4xA1 GLN 291 HG3 -0.06 0.02 0.03 -0.04 2.39 2.33 3m4xA1 GLN 291 HE21 0.04 0.02 -0.09 -0.04 6.97 6.90 3m4xA1 GLN 291 HE22 0.03 -0.00 -0.11 -0.04 7.69 7.56 3m4xA1 GLY 292 H 0.12 0.16 0.13 -0.55 8.43 8.29 3m4xA1 GLY 292 HA2 0.13 -0.03 0.34 -0.51 4.01 3.94 3m4xA1 GLY 292 HA3 0.19 0.06 0.50 -0.51 4.01 4.25 3m4xA1 GLU 293 H 0.13 -0.03 0.13 -0.55 8.60 8.27 3m4xA1 GLU 293 HA 0.15 0.14 0.26 -0.75 4.29 4.08 3m4xA1 GLU 293 HB2 0.10 -0.08 0.15 -0.04 2.09 2.21 3m4xA1 GLU 293 HB3 0.07 0.33 0.11 -0.04 1.99 2.46 3m4xA1 GLU 293 HG2 0.09 -0.13 0.12 -0.04 2.34 2.38 3m4xA1 GLU 293 HG3 0.08 0.04 0.10 -0.04 2.34 2.51 3m4xA1 GLY 294 H 0.13 -0.06 -0.19 -0.55 8.43 7.76 3m4xA1 GLY 294 HA2 0.12 0.32 0.32 -0.51 4.01 4.26 3m4xA1 GLY 294 HA3 -0.05 0.13 0.65 -0.51 4.01 4.23 3m4xA1 HIS 295 H -0.06 0.35 0.24 -0.55 8.41 8.40 3m4xA1 HIS 295 HA -0.17 0.17 0.78 -0.75 4.63 4.65 3m4xA1 HIS 295 HB2 -0.14 -0.13 -0.28 -0.04 3.26 2.67 3m4xA1 HIS 295 HB3 -0.16 0.08 -0.19 -0.04 3.20 2.89 3m4xA1 HIS 295 HD2 -0.13 0.01 -0.02 -0.04 6.97 6.79 3m4xA1 HIS 295 HE1 -0.06 -0.08 -0.06 -0.04 7.75 7.51 3m4xA1 PHE 296 H 0.00 0.54 0.37 -0.55 8.34 8.70 3m4xA1 PHE 296 HA -0.08 0.36 0.89 -0.75 4.62 5.04 3m4xA1 PHE 296 HB2 -0.10 0.01 0.02 -0.04 3.15 3.04 3m4xA1 PHE 296 HB3 -0.10 -0.11 0.13 -0.04 3.06 2.93 3m4xA1 PHE 296 HD2 0.03 0.01 -0.14 -0.04 7.28 7.14 3m4xA1 PHE 296 HE2 0.21 -0.01 -0.16 -0.04 7.38 7.38 3m4xA1 PHE 296 HZ 0.13 -0.01 -0.26 -0.04 7.32 7.15 3m4xA1 VAL 297 H -0.57 0.56 0.29 -0.55 8.24 7.98 3m4xA1 VAL 297 HA -0.27 0.32 1.02 -0.75 4.13 4.44 3m4xA1 VAL 297 HB -0.21 -0.01 -0.02 -0.04 2.12 1.84 3m4xA1 VAL 297 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.70 3m4xA1 VAL 297 HG23 -0.14 -0.03 -0.32 -0.04 0.95 0.42 3m4xA1 ALA 298 H -0.11 0.68 0.39 -0.55 8.40 8.80 3m4xA1 ALA 298 HA -0.14 0.15 0.86 -0.75 4.34 4.45 3m4xA1 ALA 298 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.36 3m4xA1 LYS 299 H -0.03 0.27 0.19 -0.55 8.42 8.30 3m4xA1 LYS 299 HA 0.00 0.30 1.16 -0.75 4.32 5.03 3m4xA1 LYS 299 HB2 -0.03 -0.00 -0.07 -0.04 1.87 1.73 3m4xA1 LYS 299 HB3 -0.01 0.04 0.00 -0.04 1.79 1.78 3m4xA1 LYS 299 HG2 0.00 -0.07 -0.28 -0.04 1.46 1.06 3m4xA1 LYS 299 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.38 3m4xA1 LYS 299 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 3m4xA1 LYS 299 HD3 -0.02 0.17 -0.07 -0.04 1.68 1.71 3m4xA1 LYS 299 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.82 3m4xA1 LYS 299 HE3 -0.00 -0.16 -0.11 -0.04 2.99 2.68 3m4xA1 LEU 300 H 0.02 0.80 0.40 -0.55 8.37 9.05 3m4xA1 LEU 300 HA 0.04 0.25 1.12 -0.75 4.35 5.02 3m4xA1 LEU 300 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.58 3m4xA1 LEU 300 HB3 0.06 0.03 -0.08 -0.04 1.64 1.61 3m4xA1 LEU 300 HG 0.05 0.04 -0.44 -0.04 1.64 1.26 3m4xA1 LEU 300 HD13 0.07 -0.00 -0.24 -0.04 0.93 0.72 3m4xA1 LEU 300 HD23 0.07 -0.02 -0.29 -0.04 0.89 0.60 3m4xA1 THR 301 H 0.06 0.45 0.32 -0.55 8.28 8.55 3m4xA1 THR 301 HA -0.03 0.34 1.05 -0.75 4.39 5.01 3m4xA1 THR 301 HB 0.05 -0.14 0.13 -0.04 4.32 4.32 3m4xA1 THR 301 HG23 -0.41 0.05 -0.15 -0.04 1.22 0.67 3m4xA1 PHE 302 H 0.04 0.81 0.22 -0.55 8.34 8.85 3m4xA1 PHE 302 HA -0.05 0.11 0.87 -0.75 4.62 4.79 3m4xA1 PHE 302 HB2 -0.05 -0.05 -0.05 -0.04 3.15 2.96 3m4xA1 PHE 302 HB3 -0.07 0.16 0.10 -0.04 3.06 3.21 3m4xA1 PHE 302 HD2 -0.01 0.13 -0.18 -0.04 7.28 7.19 3m4xA1 PHE 302 HE2 0.06 -0.02 -0.27 -0.04 7.38 7.10 3m4xA1 PHE 302 HZ 0.05 -0.09 -0.20 -0.04 7.32 7.04 3m4xA1 HIS 303 H -0.39 0.64 0.35 -0.55 8.41 8.47 3m4xA1 HIS 303 HA -0.25 0.12 1.02 -0.75 4.63 4.76 3m4xA1 HIS 303 HB2 -0.18 0.05 0.09 -0.04 3.26 3.18 3m4xA1 HIS 303 HB3 -0.14 -0.07 0.17 -0.04 3.20 3.11 3m4xA1 HIS 303 HD2 -0.04 0.10 -0.10 -0.04 6.97 6.88 3m4xA1 HIS 303 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 3m4xA1 GLY 304 H -2.06 0.05 0.00 -0.55 8.43 5.87 3m4xA1 GLY 304 HA2 -0.24 0.09 0.57 -0.51 4.01 3.92 3m4xA1 GLY 304 HA3 -0.44 0.00 0.31 -0.51 4.01 3.38 3m4xA1 GLN 305 H 0.07 0.14 0.01 -0.55 8.47 8.16 3m4xA1 GLN 305 HA 0.12 0.17 0.79 -0.75 4.36 4.69 3m4xA1 GLN 305 HB2 0.01 -0.07 -0.06 -0.04 2.15 1.98 3m4xA1 GLN 305 HB3 0.04 -0.03 0.13 -0.04 2.02 2.12 3m4xA1 GLN 305 HG2 0.02 0.07 0.06 -0.04 2.40 2.51 3m4xA1 GLN 305 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.28 3m4xA1 GLN 305 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 3m4xA1 GLN 305 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.56 3m4xA1 ASN 306 H 0.24 0.27 0.03 -0.55 8.53 8.51 3m4xA1 ASN 306 HA 0.14 -0.05 0.43 -0.75 4.76 4.53 3m4xA1 ASN 306 HB2 0.09 0.13 0.16 -0.04 2.88 3.23 3m4xA1 ASN 306 HB3 0.07 0.07 0.08 -0.04 2.79 2.97 3m4xA1 ASN 306 HD21 -0.64 0.13 -0.07 -0.04 7.03 6.41 3m4xA1 ASN 306 HD22 -0.10 0.51 -0.17 -0.04 7.74 7.94 3m4xA1 GLN 307 H 0.09 0.03 0.11 -0.55 8.47 8.15 3m4xA1 GLN 307 HA -0.02 0.06 0.33 -0.75 4.36 3.98 3m4xA1 GLN 307 HB2 0.16 0.02 0.06 -0.04 2.15 2.35 3m4xA1 GLN 307 HB3 0.34 0.02 0.03 -0.04 2.02 2.36 3m4xA1 GLN 307 HG2 0.11 -0.02 0.11 -0.04 2.40 2.56 3m4xA1 GLN 307 HG3 0.13 -0.03 0.04 -0.04 2.39 2.49 3m4xA1 GLN 307 HE21 0.09 -0.04 0.01 -0.04 6.97 6.99 3m4xA1 GLN 307 HE22 0.09 -0.02 0.02 -0.04 7.69 7.74 3m4xA1 HIS 309 HA -0.02 -0.05 0.08 -0.75 4.63 3.89 3m4xA1 HIS 309 HB2 -0.03 0.06 -0.04 -0.04 3.26 3.21 3m4xA1 HIS 309 HB3 -0.03 -0.05 0.01 -0.04 3.20 3.09 3m4xA1 HIS 309 HD2 -0.00 0.07 -0.25 -0.04 6.97 6.74 3m4xA1 HIS 309 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 3m4xA1 LYS 319 HA 0.05 -0.03 0.21 -0.75 4.32 3.79 3m4xA1 LYS 319 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 3m4xA1 LYS 319 HB3 0.02 -0.10 0.19 -0.04 1.79 1.86 3m4xA1 LYS 319 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 3m4xA1 LYS 319 HG3 0.04 -0.08 0.09 -0.04 1.46 1.46 3m4xA1 LYS 319 HD2 0.05 0.04 -0.02 -0.04 1.69 1.72 3m4xA1 LYS 319 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 3m4xA1 LYS 319 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 3m4xA1 LYS 319 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3m4xA1 VAL 320 H 0.03 -0.15 0.20 -0.55 8.24 7.76 3m4xA1 VAL 320 HA 0.03 0.33 0.92 -0.75 4.13 4.66 3m4xA1 VAL 320 HB 0.07 -0.10 -0.04 -0.04 2.12 2.01 3m4xA1 VAL 320 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 3m4xA1 VAL 320 HG23 0.28 0.04 -0.07 -0.04 0.95 1.17 3m4xA1 GLN 321 H 0.01 -0.09 0.16 -0.55 8.47 8.00 3m4xA1 GLN 321 HA -0.01 0.26 0.43 -0.75 4.36 4.28 3m4xA1 GLN 321 HB2 0.00 -0.06 0.15 -0.04 2.15 2.21 3m4xA1 GLN 321 HB3 -0.01 0.00 0.07 -0.04 2.02 2.05 3m4xA1 GLN 321 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 3m4xA1 GLN 321 HG3 0.00 0.09 0.09 -0.04 2.39 2.53 3m4xA1 GLN 321 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 3m4xA1 GLN 321 HE22 0.01 0.08 0.05 -0.04 7.69 7.79 3m4xA1 THR 323 HA -0.06 0.03 0.17 -0.75 4.39 3.78 3m4xA1 THR 323 HB -0.22 0.07 0.11 -0.04 4.32 4.25 3m4xA1 THR 323 HG23 -0.10 -0.27 -0.03 -0.04 1.22 0.77 3m4xA1 LYS 324 H -0.04 0.17 0.11 -0.55 8.42 8.12 3m4xA1 LYS 324 HA -0.01 0.14 0.49 -0.75 4.32 4.18 3m4xA1 LYS 324 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.86 3m4xA1 LYS 324 HB3 -0.00 0.05 0.03 -0.04 1.79 1.82 3m4xA1 LYS 324 HG2 -0.01 0.05 0.06 -0.04 1.46 1.53 3m4xA1 LYS 324 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.49 3m4xA1 LYS 324 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 3m4xA1 LYS 324 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 3m4xA1 LYS 324 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3m4xA1 LYS 324 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3m4xA1 GLU 325 H -0.05 0.10 -0.10 -0.55 8.60 8.00 3m4xA1 GLU 325 HA -0.00 0.11 0.50 -0.75 4.29 4.15 3m4xA1 GLU 325 HB2 -0.02 0.03 0.07 -0.04 2.09 2.14 3m4xA1 GLU 325 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.95 3m4xA1 GLU 325 HG2 -0.03 0.04 -0.31 -0.04 2.34 2.00 3m4xA1 GLU 325 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 3m4xA1 GLN 326 H -0.16 0.05 -0.35 -0.55 8.47 7.47 3m4xA1 GLN 326 HA -0.31 0.03 0.37 -0.75 4.36 3.69 3m4xA1 GLN 326 HB2 -0.32 0.30 0.11 -0.04 2.15 2.20 3m4xA1 GLN 326 HB3 -0.76 0.03 -0.09 -0.04 2.02 1.16 3m4xA1 GLN 326 HG2 -1.79 -0.01 -0.04 -0.04 2.40 0.53 3m4xA1 GLN 326 HG3 -0.48 -0.16 -0.02 -0.04 2.39 1.69 3m4xA1 GLN 326 HE21 -0.17 0.00 -0.07 -0.04 6.97 6.70 3m4xA1 GLN 326 HE22 -0.34 -0.04 -0.04 -0.04 7.69 7.22 3m4xA1 GLU 327 H -0.03 0.73 -0.11 -0.55 8.60 8.64 3m4xA1 GLU 327 HA 0.14 0.04 0.44 -0.75 4.29 4.16 3m4xA1 GLU 327 HB2 0.02 0.10 0.23 -0.04 2.09 2.40 3m4xA1 GLU 327 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 3m4xA1 GLU 327 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 3m4xA1 GLU 327 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 3m4xA1 LYS 328 H 0.03 0.33 -0.30 -0.55 8.42 7.92 3m4xA1 LYS 328 HA 0.04 0.02 0.35 -0.75 4.32 3.98 3m4xA1 LYS 328 HB2 0.02 -0.00 0.12 -0.04 1.87 1.97 3m4xA1 LYS 328 HB3 0.03 0.07 0.23 -0.04 1.79 2.08 3m4xA1 LYS 328 HG2 0.05 0.03 -0.26 -0.04 1.46 1.23 3m4xA1 LYS 328 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 3m4xA1 LYS 328 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 3m4xA1 LYS 328 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 3m4xA1 LYS 328 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 3m4xA1 LYS 328 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 3m4xA1 LEU 329 H 0.09 0.78 0.01 -0.55 8.37 8.71 3m4xA1 LEU 329 HA 0.13 -0.02 0.36 -0.75 4.35 4.07 3m4xA1 LEU 329 HB2 0.23 0.09 0.13 -0.04 1.64 2.06 3m4xA1 LEU 329 HB3 0.42 -0.02 -0.12 -0.04 1.64 1.88 3m4xA1 LEU 329 HG 0.23 -0.07 -0.09 -0.04 1.64 1.66 3m4xA1 LEU 329 HD13 0.10 0.04 -0.03 -0.04 0.93 0.99 3m4xA1 LEU 329 HD23 0.21 -0.01 -0.37 -0.04 0.89 0.68 3m4xA1 TRP 330 H 0.30 0.67 -0.24 -0.55 7.97 8.16 3m4xA1 TRP 330 HA -0.54 -0.01 0.30 -0.75 4.62 3.61 3m4xA1 TRP 330 HB2 -0.30 -0.05 -0.01 -0.04 3.23 2.83 3m4xA1 TRP 330 HB3 -0.03 0.14 0.08 -0.04 3.23 3.38 3m4xA1 TRP 330 HD1 -0.02 0.02 -0.11 -0.04 7.22 7.07 3m4xA1 TRP 330 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 3m4xA1 TRP 330 HE3 -1.54 -0.03 -0.10 -0.04 7.59 5.88 3m4xA1 TRP 330 HZ2 0.26 -0.04 -0.10 -0.04 7.44 7.52 3m4xA1 TRP 330 HZ3 -0.19 0.04 -0.13 -0.04 7.13 6.81 3m4xA1 TRP 330 HH2 0.04 0.05 -0.12 -0.04 7.19 7.11 3m4xA1 THR 331 H 0.04 0.51 -0.19 -0.55 8.28 8.10 3m4xA1 THR 331 HA -0.39 0.04 0.40 -0.75 4.39 3.67 3m4xA1 THR 331 HB -0.02 0.09 0.18 -0.04 4.32 4.54 3m4xA1 THR 331 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 3m4xA1 GLU 332 H -0.05 0.54 -0.11 -0.55 8.60 8.44 3m4xA1 GLU 332 HA -0.07 -0.01 0.44 -0.75 4.29 3.89 3m4xA1 GLU 332 HB2 0.05 0.06 0.19 -0.04 2.09 2.35 3m4xA1 GLU 332 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 3m4xA1 GLU 332 HG2 0.00 -0.02 0.08 -0.04 2.34 2.37 3m4xA1 GLU 332 HG3 0.05 0.06 0.02 -0.04 2.34 2.42 3m4xA1 PHE 333 H 0.01 0.47 -0.02 -0.55 8.34 8.24 3m4xA1 PHE 333 HA -0.07 -0.02 0.32 -0.75 4.62 4.10 3m4xA1 PHE 333 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.14 3m4xA1 PHE 333 HB3 -0.44 0.07 0.11 -0.04 3.06 2.76 3m4xA1 PHE 333 HD2 -0.43 0.01 -0.09 -0.04 7.28 6.72 3m4xA1 PHE 333 HE2 -0.47 0.01 -0.07 -0.04 7.38 6.81 3m4xA1 PHE 333 HZ -1.23 0.03 -0.07 -0.04 7.32 6.01 3m4xA1 SER 334 H -0.66 0.69 -0.15 -0.55 8.46 7.79 3m4xA1 SER 334 HA -0.52 -0.03 0.30 -0.75 4.49 3.49 3m4xA1 SER 334 HB2 -0.50 0.33 0.21 -0.04 3.95 3.95 3m4xA1 SER 334 HB3 -2.15 -0.08 0.10 -0.04 3.93 1.76 3m4xA1 ASN 335 H -0.33 0.47 -0.46 -0.55 8.53 7.66 3m4xA1 ASN 335 HA -0.30 0.05 0.64 -0.75 4.76 4.40 3m4xA1 ASN 335 HB2 -0.18 0.24 0.33 -0.04 2.88 3.23 3m4xA1 ASN 335 HB3 -0.19 -0.11 0.04 -0.04 2.79 2.49 3m4xA1 ASN 335 HD21 -0.09 -0.11 -0.03 -0.04 7.03 6.77 3m4xA1 ASN 335 HD22 -0.10 -0.06 -0.04 -0.04 7.74 7.50 3m4xA1 ASP 336 H -0.21 0.43 0.16 -0.55 8.40 8.23 3m4xA1 ASP 336 HA -0.21 0.09 0.63 -0.75 4.63 4.38 3m4xA1 ASP 336 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.83 3m4xA1 ASP 336 HB3 -0.06 -0.08 0.13 -0.04 2.70 2.65 3m4xA1 PHE 337 H -0.29 0.36 -0.28 -0.55 8.34 7.58 3m4xA1 PHE 337 HA -0.08 0.18 0.92 -0.75 4.62 4.89 3m4xA1 PHE 337 HB2 -0.82 -0.07 0.04 -0.04 3.15 2.26 3m4xA1 PHE 337 HB3 -0.96 0.03 0.01 -0.04 3.06 2.10 3m4xA1 PHE 337 HD2 0.07 0.02 -0.09 -0.04 7.28 7.23 3m4xA1 PHE 337 HE2 0.30 -0.01 -0.09 -0.04 7.38 7.54 3m4xA1 PHE 337 HZ 0.16 0.01 -0.09 -0.04 7.32 7.35 3m4xA1 HIS 338 H -0.33 0.15 -0.44 -0.55 8.41 7.24 3m4xA1 HIS 338 HA -0.08 0.05 0.38 -0.75 4.63 4.22 3m4xA1 HIS 338 HB2 -0.17 0.29 -0.02 -0.04 3.26 3.32 3m4xA1 HIS 338 HB3 -0.09 -0.14 0.21 -0.04 3.20 3.13 3m4xA1 HIS 338 HD2 -0.12 0.10 -0.28 -0.04 6.97 6.63 3m4xA1 HIS 338 HE1 -0.05 -0.14 0.03 -0.04 7.75 7.55 3m4xA1 TYR 339 H 0.09 0.26 -0.03 -0.55 8.29 8.06 3m4xA1 TYR 339 HA 0.10 0.15 0.79 -0.75 4.56 4.84 3m4xA1 TYR 339 HB2 0.38 0.10 -0.07 -0.04 3.06 3.42 3m4xA1 TYR 339 HB3 0.25 -0.08 -0.00 -0.04 2.98 3.10 3m4xA1 TYR 339 HD2 0.34 -0.01 -0.21 -0.04 7.15 7.22 3m4xA1 TYR 339 HE2 0.27 -0.03 -0.15 -0.04 6.85 6.90 3m4xA1 GLU 340 H -0.45 0.24 0.07 -0.55 8.60 7.91 3m4xA1 GLU 340 HA 0.02 0.12 0.90 -0.75 4.29 4.58 3m4xA1 GLU 340 HB2 -0.06 0.01 -0.11 -0.04 2.09 1.90 3m4xA1 GLU 340 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.89 3m4xA1 GLU 340 HG2 -0.01 0.15 -0.15 -0.04 2.34 2.29 3m4xA1 GLU 340 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 3m4xA1 ALA 341 H 0.26 0.09 0.07 -0.55 8.40 8.28 3m4xA1 ALA 341 HA 0.19 0.04 0.32 -0.75 4.34 4.13 3m4xA1 ALA 341 HB3 0.28 0.01 -0.00 -0.04 1.41 1.65 3m4xA1 THR 342 H 0.12 0.02 0.18 -0.55 8.28 8.04 3m4xA1 THR 342 HA 0.04 0.20 0.97 -0.75 4.39 4.86 3m4xA1 THR 342 HB 0.07 0.00 0.13 -0.04 4.32 4.48 3m4xA1 THR 342 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.09 3m4xA1 GLY 343 H 0.11 -0.04 0.04 -0.55 8.43 7.99 3m4xA1 GLY 343 HA2 0.07 0.09 0.66 -0.51 4.01 4.32 3m4xA1 GLY 343 HA3 0.09 0.12 0.18 -0.51 4.01 3.90 3m4xA1 ARG 344 H 0.07 0.53 0.20 -0.55 8.46 8.72 3m4xA1 ARG 344 HA 0.04 0.09 0.56 -0.75 4.34 4.27 3m4xA1 ARG 344 HB2 0.05 -0.01 -0.04 -0.04 1.90 1.86 3m4xA1 ARG 344 HB3 0.04 -0.03 0.01 -0.04 1.80 1.78 3m4xA1 ARG 344 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 3m4xA1 ARG 344 HG3 0.06 0.15 -0.01 -0.04 1.67 1.82 3m4xA1 ARG 344 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 3m4xA1 ARG 344 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 3m4xA1 LEU 345 H 0.01 0.11 0.16 -0.55 8.37 8.10 3m4xA1 LEU 345 HA -0.05 0.44 1.04 -0.75 4.35 5.02 3m4xA1 LEU 345 HB2 -0.07 -0.08 0.16 -0.04 1.64 1.61 3m4xA1 LEU 345 HB3 -0.22 0.01 0.00 -0.04 1.64 1.39 3m4xA1 LEU 345 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 3m4xA1 LEU 345 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 3m4xA1 LEU 345 HD23 -0.26 0.01 -0.14 -0.04 0.89 0.47 3m4xA1 LEU 346 H -0.02 0.59 0.38 -0.55 8.37 8.77 3m4xA1 LEU 346 HA -0.11 0.28 0.99 -0.75 4.35 4.75 3m4xA1 LEU 346 HB2 -0.31 -0.02 -0.03 -0.04 1.64 1.24 3m4xA1 LEU 346 HB3 -0.27 -0.00 0.06 -0.04 1.64 1.39 3m4xA1 LEU 346 HG 0.04 0.07 -0.27 -0.04 1.64 1.43 3m4xA1 LEU 346 HD13 0.20 -0.00 -0.10 -0.04 0.93 0.98 3m4xA1 LEU 346 HD23 0.02 0.03 -0.42 -0.04 0.89 0.49 3m4xA1 VAL 347 H -0.25 0.57 0.34 -0.55 8.24 8.35 3m4xA1 VAL 347 HA -0.10 0.47 1.09 -0.75 4.13 4.84 3m4xA1 VAL 347 HB -0.03 0.04 -0.02 -0.04 2.12 2.07 3m4xA1 VAL 347 HG13 0.13 -0.06 -0.31 -0.04 0.97 0.69 3m4xA1 VAL 347 HG23 0.07 0.00 -0.28 -0.04 0.95 0.70 3m4xA1 PHE 348 H 0.12 0.61 0.22 -0.55 8.34 8.73 3m4xA1 PHE 348 HA 0.09 0.16 0.67 -0.75 4.62 4.78 3m4xA1 PHE 348 HB2 0.21 0.00 0.08 -0.04 3.15 3.40 3m4xA1 PHE 348 HB3 0.08 -0.01 0.10 -0.04 3.06 3.18 3m4xA1 PHE 348 HD2 -0.03 0.06 0.02 -0.04 7.28 7.29 3m4xA1 PHE 348 HE2 -0.20 0.01 -0.07 -0.04 7.38 7.08 3m4xA1 PHE 348 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.13 3m4xA1 ASN 349 H 0.14 0.21 0.10 -0.55 8.53 8.43 3m4xA1 ASN 349 HA 0.01 0.03 0.35 -0.75 4.76 4.39 3m4xA1 ASN 349 HB2 0.12 0.17 -0.25 -0.04 2.88 2.87 3m4xA1 ASN 349 HB3 -0.19 0.01 0.28 -0.04 2.79 2.85 3m4xA1 ASN 349 HD21 0.07 -0.01 0.00 -0.04 7.03 7.05 3m4xA1 ASN 349 HD22 0.14 0.04 -0.01 -0.04 7.74 7.87 3m4xA1 ASP 350 H 0.05 0.08 -0.35 -0.55 8.40 7.64 3m4xA1 ASP 350 HA 0.18 -0.01 0.21 -0.75 4.63 4.26 3m4xA1 ASP 350 HB2 -0.08 0.28 0.24 -0.04 2.71 3.11 3m4xA1 ASP 350 HB3 0.14 -0.01 0.25 -0.04 2.70 3.03 3m4xA1 HIS 351 H -0.02 0.43 -0.60 -0.55 8.41 7.67 3m4xA1 HIS 351 HA -0.03 0.15 0.88 -0.75 4.63 4.87 3m4xA1 HIS 351 HB2 0.35 0.06 0.19 -0.04 3.26 3.82 3m4xA1 HIS 351 HB3 -0.31 -0.00 0.00 -0.04 3.20 2.85 3m4xA1 HIS 351 HD2 0.22 -0.02 0.02 -0.04 6.97 7.15 3m4xA1 HIS 351 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 3m4xA1 LEU 352 H -0.13 0.70 0.38 -0.55 8.37 8.76 3m4xA1 LEU 352 HA -0.04 0.25 0.88 -0.75 4.35 4.69 3m4xA1 LEU 352 HB2 -0.23 -0.04 -0.03 -0.04 1.64 1.29 3m4xA1 LEU 352 HB3 -0.27 -0.10 0.12 -0.04 1.64 1.34 3m4xA1 LEU 352 HG -0.51 0.03 -0.23 -0.04 1.64 0.89 3m4xA1 LEU 352 HD13 -0.15 0.04 -0.12 -0.04 0.93 0.66 3m4xA1 LEU 352 HD23 -1.05 -0.02 -0.14 -0.04 0.89 -0.36 3m4xA1 TRP 353 H 0.06 0.75 0.44 -0.55 7.97 8.66 3m4xA1 TRP 353 HA 0.01 0.20 1.08 -0.75 4.62 5.16 3m4xA1 TRP 353 HB2 -0.08 -0.06 0.05 -0.04 3.23 3.10 3m4xA1 TRP 353 HB3 0.05 0.26 -0.09 -0.04 3.23 3.41 3m4xA1 TRP 353 HD1 -0.08 0.09 -0.17 -0.04 7.22 7.02 3m4xA1 TRP 353 HE1 0.17 -0.00 -0.07 -0.04 10.20 10.25 3m4xA1 TRP 353 HE3 0.08 0.22 -0.80 -0.04 7.59 7.06 3m4xA1 TRP 353 HZ2 -0.23 0.03 -0.03 -0.04 7.44 7.17 3m4xA1 TRP 353 HZ3 0.07 0.25 -0.30 -0.04 7.13 7.11 3m4xA1 TRP 353 HH2 -0.06 0.07 0.02 -0.04 7.19 7.18 3m4xA1 GLU 354 H 0.23 0.73 0.33 -0.55 8.60 9.34 3m4xA1 GLU 354 HA 0.07 0.31 0.92 -0.75 4.29 4.85 3m4xA1 GLU 354 HB2 0.04 -0.03 -0.03 -0.04 2.09 2.02 3m4xA1 GLU 354 HB3 0.13 0.02 0.23 -0.04 1.99 2.33 3m4xA1 GLU 354 HG2 0.14 0.03 -0.24 -0.04 2.34 2.23 3m4xA1 GLU 354 HG3 0.11 0.10 -0.19 -0.04 2.34 2.31 3m4xA1 VAL 355 H 0.11 0.62 0.20 -0.55 8.24 8.62 3m4xA1 VAL 355 HA 0.15 0.19 0.73 -0.75 4.13 4.44 3m4xA1 VAL 355 HB 0.09 -0.06 0.02 -0.04 2.12 2.13 3m4xA1 VAL 355 HG13 0.08 0.03 -0.13 -0.04 0.97 0.91 3m4xA1 VAL 355 HG23 0.14 0.06 -0.19 -0.04 0.95 0.92 3m4xA1 PRO 356 HA 0.09 0.03 0.45 -0.51 4.44 4.50 3m4xA1 PRO 356 HB2 0.11 -0.10 -0.02 -0.04 2.28 2.23 3m4xA1 PRO 356 HB3 0.09 0.15 0.12 -0.04 2.02 2.34 3m4xA1 PRO 356 HG2 0.11 0.11 -0.03 -0.04 2.03 2.18 3m4xA1 PRO 356 HG3 0.11 0.12 0.14 -0.04 2.03 2.36 3m4xA1 PRO 356 HD2 0.10 0.07 0.08 -0.04 3.68 3.89 3m4xA1 PRO 356 HD3 0.13 0.21 0.25 -0.04 3.65 4.20 3m4xA1 GLU 357 H 0.07 0.16 0.20 -0.55 8.60 8.49 3m4xA1 GLU 357 HA 0.06 0.11 0.41 -0.75 4.29 4.11 3m4xA1 GLU 357 HB2 0.05 0.01 0.17 -0.04 2.09 2.29 3m4xA1 GLU 357 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 3m4xA1 GLU 357 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 3m4xA1 GLU 357 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 3m4xA1 LEU 358 H 0.09 -0.03 -0.33 -0.55 8.37 7.55 3m4xA1 LEU 358 HA 0.10 0.09 0.30 -0.75 4.35 4.09 3m4xA1 LEU 358 HB2 0.11 -0.04 -0.12 -0.04 1.64 1.54 3m4xA1 LEU 358 HB3 0.16 0.04 -0.13 -0.04 1.64 1.67 3m4xA1 LEU 358 HG 0.03 0.02 -0.10 -0.04 1.64 1.55 3m4xA1 LEU 358 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 3m4xA1 LEU 358 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.83 3m4xA1 ALA 359 H 0.11 0.20 -0.54 -0.55 8.40 7.63 3m4xA1 ALA 359 HA 0.15 0.02 0.35 -0.75 4.34 4.10 3m4xA1 ALA 359 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.40 3m4xA1 PRO 360 HA -0.03 0.09 0.55 -0.51 4.44 4.53 3m4xA1 PRO 360 HB2 -0.34 0.13 0.01 -0.04 2.28 2.03 3m4xA1 PRO 360 HB3 -0.26 0.04 0.15 -0.04 2.02 1.91 3m4xA1 PRO 360 HG2 -0.98 0.07 0.00 -0.04 2.03 1.08 3m4xA1 PRO 360 HG3 -0.74 0.09 0.06 -0.04 2.03 1.40 3m4xA1 PRO 360 HD2 -0.09 -0.00 0.01 -0.04 3.68 3.56 3m4xA1 PRO 360 HD3 0.02 0.11 0.16 -0.04 3.65 3.90 3m4xA1 SER 361 H -0.09 0.12 0.12 -0.55 8.46 8.07 3m4xA1 SER 361 HA -0.03 0.05 0.61 -0.75 4.49 4.36 3m4xA1 SER 361 HB2 -0.03 0.02 0.14 -0.04 3.95 4.04 3m4xA1 SER 361 HB3 -0.06 0.08 0.15 -0.04 3.93 4.06 3m4xA1 LEU 362 H -0.05 0.09 0.13 -0.55 8.37 8.00 3m4xA1 LEU 362 HA -0.13 0.28 0.63 -0.75 4.35 4.37 3m4xA1 LEU 362 HB2 -0.10 -0.04 -0.01 -0.04 1.64 1.44 3m4xA1 LEU 362 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.46 3m4xA1 LEU 362 HG -0.04 0.14 -0.11 -0.04 1.64 1.59 3m4xA1 LEU 362 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3m4xA1 LEU 362 HD23 -0.04 0.02 -0.29 -0.04 0.89 0.54 3m4xA1 ASP 363 H -0.04 0.01 -0.17 -0.55 8.40 7.65 3m4xA1 ASP 363 HA -0.06 -0.01 0.41 -0.75 4.63 4.23 3m4xA1 ASP 363 HB2 -0.01 0.05 -0.01 -0.04 2.71 2.69 3m4xA1 ASP 363 HB3 -0.01 0.00 -0.08 -0.04 2.70 2.57 3m4xA1 GLY 364 H -0.03 0.10 0.17 -0.55 8.43 8.13 3m4xA1 GLY 364 HA2 0.02 -0.07 0.29 -0.51 4.01 3.74 3m4xA1 GLY 364 HA3 0.10 0.16 0.57 -0.51 4.01 4.33 3m4xA1 LEU 365 H -0.10 0.52 -0.10 -0.55 8.37 8.14 3m4xA1 LEU 365 HA -0.09 0.14 0.87 -0.75 4.35 4.51 3m4xA1 LEU 365 HB2 -0.20 0.28 0.02 -0.04 1.64 1.69 3m4xA1 LEU 365 HB3 -0.08 -0.08 -0.26 -0.04 1.64 1.18 3m4xA1 LEU 365 HG -0.65 0.00 -0.10 -0.04 1.64 0.85 3m4xA1 LEU 365 HD13 -0.73 0.02 -0.16 -0.04 0.93 0.01 3m4xA1 LEU 365 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.69 3m4xA1 LYS 366 H 0.83 0.17 0.05 -0.55 8.42 8.92 3m4xA1 LYS 366 HA -0.06 0.11 0.77 -0.75 4.32 4.38 3m4xA1 LYS 366 HB2 -0.50 0.01 0.21 -0.04 1.87 1.55 3m4xA1 LYS 366 HB3 -0.17 -0.01 0.07 -0.04 1.79 1.64 3m4xA1 LYS 366 HG2 -0.11 -0.00 0.00 -0.04 1.46 1.31 3m4xA1 LYS 366 HG3 -0.16 0.01 0.02 -0.04 1.46 1.28 3m4xA1 LYS 366 HD2 -0.49 0.14 0.14 -0.04 1.69 1.44 3m4xA1 LYS 366 HD3 -0.20 -0.03 0.08 -0.04 1.68 1.48 3m4xA1 LYS 366 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 3m4xA1 LYS 366 HE3 -0.09 0.01 0.03 -0.04 2.99 2.90 3m4xA1 VAL 367 H -0.10 0.28 0.01 -0.55 8.24 7.88 3m4xA1 VAL 367 HA -0.06 0.26 0.98 -0.75 4.13 4.56 3m4xA1 VAL 367 HB -0.21 0.00 0.02 -0.04 2.12 1.90 3m4xA1 VAL 367 HG13 -0.21 0.01 -0.35 -0.04 0.97 0.37 3m4xA1 VAL 367 HG23 -0.08 0.00 -0.28 -0.04 0.95 0.54 3m4xA1 VAL 368 H -0.06 0.53 0.19 -0.55 8.24 8.35 3m4xA1 VAL 368 HA -0.05 0.07 0.50 -0.75 4.13 3.90 3m4xA1 VAL 368 HB -0.00 0.03 -0.05 -0.04 2.12 2.05 3m4xA1 VAL 368 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3m4xA1 VAL 368 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.70 3m4xA1 ARG 369 H -0.11 0.30 0.03 -0.55 8.46 8.13 3m4xA1 ARG 369 HA -0.21 0.14 0.70 -0.75 4.34 4.21 3m4xA1 ARG 369 HB2 0.10 0.04 -0.23 -0.04 1.90 1.78 3m4xA1 ARG 369 HB3 0.05 -0.16 0.08 -0.04 1.80 1.72 3m4xA1 ARG 369 HG2 0.21 0.11 -0.13 -0.04 1.67 1.81 3m4xA1 ARG 369 HG3 0.49 -0.02 -0.01 -0.04 1.67 2.10 3m4xA1 ARG 369 HD2 0.18 -0.06 -0.01 -0.04 3.22 3.30 3m4xA1 ARG 369 HD3 0.19 0.01 -0.02 -0.04 3.22 3.35 3m4xA1 THR 370 H -1.72 0.19 -0.09 -0.55 8.28 6.12 3m4xA1 THR 370 HA -0.22 0.16 0.91 -0.75 4.39 4.49 3m4xA1 THR 370 HB -1.17 -0.01 0.05 -0.04 4.32 3.15 3m4xA1 THR 370 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.04 3m4xA1 GLY 371 H 0.08 0.51 0.10 -0.55 8.43 8.58 3m4xA1 GLY 371 HA2 0.18 0.02 0.26 -0.51 4.01 3.96 3m4xA1 GLY 371 HA3 0.23 0.18 0.69 -0.51 4.01 4.60 3m4xA1 LEU 372 H 0.27 0.68 0.40 -0.55 8.37 9.18 3m4xA1 LEU 372 HA 0.22 0.17 0.86 -0.75 4.35 4.85 3m4xA1 LEU 372 HB2 0.15 0.11 0.14 -0.04 1.64 2.00 3m4xA1 LEU 372 HB3 0.14 -0.10 0.21 -0.04 1.64 1.85 3m4xA1 LEU 372 HG -0.02 -0.07 -0.49 -0.04 1.64 1.03 3m4xA1 LEU 372 HD13 0.06 0.01 -0.20 -0.04 0.93 0.77 3m4xA1 LEU 372 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 3m4xA1 HIS 373 H 0.05 0.21 0.09 -0.55 8.41 8.22 3m4xA1 HIS 373 HA -1.13 0.18 0.74 -0.75 4.63 3.66 3m4xA1 HIS 373 HB2 -1.38 0.04 0.07 -0.04 3.26 1.95 3m4xA1 HIS 373 HB3 -0.39 -0.06 0.18 -0.04 3.20 2.88 3m4xA1 HIS 373 HD2 -1.16 0.30 0.10 -0.04 6.97 6.17 3m4xA1 HIS 373 HE1 -0.29 -0.02 -0.08 -0.04 7.75 7.32 3m4xA1 LEU 374 H -0.41 0.67 0.35 -0.55 8.37 8.44 3m4xA1 LEU 374 HA -0.27 0.09 0.45 -0.75 4.35 3.86 3m4xA1 LEU 374 HB2 -0.43 0.01 -0.02 -0.04 1.64 1.15 3m4xA1 LEU 374 HB3 -0.26 -0.04 -0.07 -0.04 1.64 1.23 3m4xA1 LEU 374 HG -0.20 0.13 -0.13 -0.04 1.64 1.40 3m4xA1 LEU 374 HD13 -0.70 -0.02 -0.19 -0.04 0.93 -0.02 3m4xA1 LEU 374 HD23 -0.09 -0.00 -0.14 -0.04 0.89 0.62 3m4xA1 GLY 375 H -0.59 0.34 0.23 -0.55 8.43 7.86 3m4xA1 GLY 375 HA2 -0.84 -0.02 0.23 -0.51 4.01 2.87 3m4xA1 GLY 375 HA3 -1.07 0.19 0.59 -0.51 4.01 3.21 3m4xA1 ASP 376 H -0.84 0.65 0.32 -0.55 8.40 7.97 3m4xA1 ASP 376 HA -0.21 0.31 1.19 -0.75 4.63 5.17 3m4xA1 ASP 376 HB2 -0.18 -0.05 0.06 -0.04 2.71 2.49 3m4xA1 ASP 376 HB3 -0.05 0.12 -0.02 -0.04 2.70 2.71 3m4xA1 PHE 377 H -0.01 0.62 0.35 -0.55 8.34 8.74 3m4xA1 PHE 377 HA 0.01 0.19 0.99 -0.75 4.62 5.05 3m4xA1 PHE 377 HB2 0.01 -0.04 0.18 -0.04 3.15 3.25 3m4xA1 PHE 377 HB3 0.04 0.00 0.08 -0.04 3.06 3.14 3m4xA1 PHE 377 HD2 0.10 0.03 -0.07 -0.04 7.28 7.30 3m4xA1 PHE 377 HE2 0.05 0.02 -0.13 -0.04 7.38 7.28 3m4xA1 PHE 377 HZ -0.04 0.05 -0.14 -0.04 7.32 7.15 3m4xA1 LYS 378 H 0.15 0.74 0.24 -0.55 8.42 9.00 3m4xA1 LYS 378 HA 0.07 0.17 0.59 -0.75 4.32 4.40 3m4xA1 LYS 378 HB2 0.06 0.05 -0.04 -0.04 1.87 1.90 3m4xA1 LYS 378 HB3 0.05 -0.23 0.18 -0.04 1.79 1.75 3m4xA1 LYS 378 HG2 0.03 0.13 -0.03 -0.04 1.46 1.54 3m4xA1 LYS 378 HG3 -0.01 0.04 -0.49 -0.04 1.46 0.96 3m4xA1 LYS 378 HD2 0.06 0.01 -0.07 -0.04 1.69 1.64 3m4xA1 LYS 378 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.62 3m4xA1 LYS 378 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 3m4xA1 LYS 378 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 3m4xA1 LYS 379 H 0.06 0.16 0.09 -0.55 8.42 8.17 3m4xA1 LYS 379 HA 0.05 0.01 0.48 -0.75 4.32 4.10 3m4xA1 LYS 379 HB2 0.05 0.04 0.11 -0.04 1.87 2.02 3m4xA1 LYS 379 HB3 0.04 0.01 0.10 -0.04 1.79 1.89 3m4xA1 LYS 379 HG2 0.04 -0.05 0.16 -0.04 1.46 1.57 3m4xA1 LYS 379 HG3 0.05 0.03 0.11 -0.04 1.46 1.61 3m4xA1 LYS 379 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 3m4xA1 LYS 379 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 3m4xA1 LYS 379 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 3m4xA1 LYS 379 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 3m4xA1 ASN 380 H 0.06 0.16 0.31 -0.55 8.53 8.51 3m4xA1 ASN 380 HA 0.07 -0.02 0.33 -0.75 4.76 4.38 3m4xA1 ASN 380 HB2 0.06 0.15 -0.07 -0.04 2.88 2.98 3m4xA1 ASN 380 HB3 0.05 -0.01 0.19 -0.04 2.79 2.98 3m4xA1 ASN 380 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 3m4xA1 ASN 380 HD22 0.03 0.04 -0.07 -0.04 7.74 7.71 3m4xA1 ARG 381 H 0.14 0.30 -0.43 -0.55 8.46 7.91 3m4xA1 ARG 381 HA 0.17 0.13 0.79 -0.75 4.34 4.68 3m4xA1 ARG 381 HB2 0.16 0.06 -0.07 -0.04 1.90 2.01 3m4xA1 ARG 381 HB3 0.12 0.11 -0.32 -0.04 1.80 1.67 3m4xA1 ARG 381 HG2 0.09 -0.10 -0.50 -0.04 1.67 1.12 3m4xA1 ARG 381 HG3 0.08 -0.04 -0.36 -0.04 1.67 1.31 3m4xA1 ARG 381 HD2 0.14 0.04 -0.15 -0.04 3.22 3.21 3m4xA1 ARG 381 HD3 0.10 0.07 -0.10 -0.04 3.22 3.24 3m4xA1 PHE 382 H 0.25 0.22 0.13 -0.55 8.34 8.39 3m4xA1 PHE 382 HA -0.15 0.22 0.91 -0.75 4.62 4.84 3m4xA1 PHE 382 HB2 0.10 -0.06 -0.12 -0.04 3.15 3.03 3m4xA1 PHE 382 HB3 -0.04 0.02 -0.01 -0.04 3.06 2.98 3m4xA1 PHE 382 HD2 -1.13 -0.03 -0.29 -0.04 7.28 5.79 3m4xA1 PHE 382 HE2 -1.17 0.01 -0.28 -0.04 7.38 5.90 3m4xA1 PHE 382 HZ -0.41 0.06 -0.50 -0.04 7.32 6.42 3m4xA1 GLU 383 H -1.08 0.78 0.22 -0.55 8.60 7.98 3m4xA1 GLU 383 HA -1.34 0.21 0.97 -0.75 4.29 3.38 3m4xA1 GLU 383 HB2 -0.49 -0.04 0.13 -0.04 2.09 1.65 3m4xA1 GLU 383 HB3 -0.64 0.09 0.01 -0.04 1.99 1.42 3m4xA1 GLU 383 HG2 0.09 0.06 -0.20 -0.04 2.34 2.25 3m4xA1 GLU 383 HG3 -0.12 -0.07 -0.33 -0.04 2.34 1.78 3m4xA1 PRO 384 HA -1.14 0.22 0.56 -0.51 4.44 3.57 3m4xA1 PRO 384 HB2 -2.25 0.04 -0.08 -0.04 2.28 -0.05 3m4xA1 PRO 384 HB3 -1.50 0.07 0.07 -0.04 2.02 0.63 3m4xA1 PRO 384 HG2 -2.10 0.03 0.02 -0.04 2.03 -0.06 3m4xA1 PRO 384 HG3 -2.31 0.04 0.04 -0.04 2.03 -0.23 3m4xA1 PRO 384 HD2 -3.11 0.08 0.15 -0.04 3.68 0.76 3m4xA1 PRO 384 HD3 -2.93 0.19 0.26 -0.04 3.65 1.14 3m4xA1 SER 385 H -0.49 0.45 0.22 -0.55 8.46 8.10 3m4xA1 SER 385 HA -0.29 0.20 0.68 -0.75 4.49 4.32 3m4xA1 SER 385 HB2 -0.42 -0.12 0.03 -0.04 3.95 3.41 3m4xA1 SER 385 HB3 -0.97 -0.03 -0.30 -0.04 3.93 2.58 3m4xA1 TYR 386 H 0.13 0.16 0.18 -0.55 8.29 8.21 3m4xA1 TYR 386 HA 0.15 0.05 0.54 -0.75 4.56 4.56 3m4xA1 TYR 386 HB2 0.04 0.04 0.22 -0.04 3.06 3.32 3m4xA1 TYR 386 HB3 0.03 -0.06 0.14 -0.04 2.98 3.05 3m4xA1 TYR 386 HD2 0.14 -0.08 0.04 -0.04 7.15 7.22 3m4xA1 TYR 386 HE2 0.32 0.12 0.03 -0.04 6.85 7.28 3m4xA1 ALA 387 H 0.05 0.01 -0.11 -0.55 8.40 7.80 3m4xA1 ALA 387 HA -0.03 0.20 0.28 -0.75 4.34 4.03 3m4xA1 ALA 387 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 3m4xA1 LEU 388 H -0.08 0.02 -0.32 -0.55 8.37 7.45 3m4xA1 LEU 388 HA -0.02 0.07 0.29 -0.75 4.35 3.93 3m4xA1 LEU 388 HB2 -0.13 0.02 0.13 -0.04 1.64 1.62 3m4xA1 LEU 388 HB3 0.05 0.02 0.14 -0.04 1.64 1.81 3m4xA1 LEU 388 HG 0.17 0.03 -0.27 -0.04 1.64 1.53 3m4xA1 LEU 388 HD13 -0.24 -0.00 -0.07 -0.04 0.93 0.58 3m4xA1 LEU 388 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.78 3m4xA1 ALA 389 H 0.11 0.37 -0.15 -0.55 8.40 8.18 3m4xA1 ALA 389 HA -0.22 -0.01 0.36 -0.75 4.34 3.72 3m4xA1 ALA 389 HB3 -0.24 0.01 -0.02 -0.04 1.41 1.12 3m4xA1 LEU 390 H -0.12 0.45 -0.27 -0.55 8.37 7.88 3m4xA1 LEU 390 HA -0.03 0.11 0.41 -0.75 4.35 4.09 3m4xA1 LEU 390 HB2 -0.22 -0.04 0.06 -0.04 1.64 1.40 3m4xA1 LEU 390 HB3 -0.05 0.15 0.06 -0.04 1.64 1.76 3m4xA1 LEU 390 HG -0.01 0.17 0.06 -0.04 1.64 1.81 3m4xA1 LEU 390 HD13 -0.30 -0.05 -0.28 -0.04 0.93 0.26 3m4xA1 LEU 390 HD23 -0.22 0.02 0.01 -0.04 0.89 0.65 3m4xA1 ALA 391 H 0.00 0.25 -0.45 -0.55 8.40 7.66 3m4xA1 ALA 391 HA 0.01 0.27 0.84 -0.75 4.34 4.71 3m4xA1 ALA 391 HB3 0.06 -0.06 -0.00 -0.04 1.41 1.36 3m4xA1 THR 392 H 0.04 0.36 -0.25 -0.55 8.28 7.88 3m4xA1 THR 392 HA 0.13 -0.07 0.46 -0.75 4.39 4.16 3m4xA1 THR 392 HB 0.05 0.07 0.09 -0.04 4.32 4.49 3m4xA1 THR 392 HG23 0.08 -0.06 -0.22 -0.04 1.22 0.97 3m4xA1 LYS 393 H 0.09 -0.01 0.23 -0.55 8.42 8.17 3m4xA1 LYS 393 HA 0.03 0.33 1.01 -0.75 4.32 4.93 3m4xA1 LYS 393 HB2 0.03 -0.13 0.00 -0.04 1.87 1.73 3m4xA1 LYS 393 HB3 0.02 0.22 0.07 -0.04 1.79 2.06 3m4xA1 LYS 393 HG2 0.08 0.09 0.14 -0.04 1.46 1.74 3m4xA1 LYS 393 HG3 0.07 -0.12 0.09 -0.04 1.46 1.45 3m4xA1 LYS 393 HD2 0.04 -0.06 0.02 -0.04 1.69 1.64 3m4xA1 LYS 393 HD3 0.04 0.18 0.00 -0.04 1.68 1.86 3m4xA1 LYS 393 HE2 0.11 0.07 0.06 -0.04 2.99 3.19 3m4xA1 LYS 393 HE3 0.07 -0.11 0.04 -0.04 2.99 2.95 3m4xA1 LYS 394 H 0.05 0.11 0.07 -0.55 8.42 8.10 3m4xA1 LYS 394 HA 0.01 0.12 0.84 -0.75 4.32 4.54 3m4xA1 LYS 394 HB2 -0.00 -0.06 0.08 -0.04 1.87 1.84 3m4xA1 LYS 394 HB3 0.02 0.06 0.00 -0.04 1.79 1.83 3m4xA1 LYS 394 HG2 0.01 -0.01 0.22 -0.04 1.46 1.64 3m4xA1 LYS 394 HG3 0.02 0.05 0.09 -0.04 1.46 1.57 3m4xA1 LYS 394 HD2 0.07 0.08 0.10 -0.04 1.69 1.90 3m4xA1 LYS 394 HD3 0.07 -0.27 0.28 -0.04 1.68 1.72 3m4xA1 LYS 394 HE2 0.11 0.01 0.08 -0.04 2.99 3.15 3m4xA1 LYS 394 HE3 0.15 0.09 0.08 -0.04 2.99 3.27 3m4xA1 ILE 395 H 0.01 0.23 0.12 -0.55 8.25 8.06 3m4xA1 ILE 395 HA -0.01 0.18 0.39 -0.75 4.18 3.98 3m4xA1 ILE 395 HB 0.01 0.02 0.06 -0.04 1.89 1.94 3m4xA1 ILE 395 HG12 0.01 -0.00 -0.10 -0.04 1.49 1.35 3m4xA1 ILE 395 HG13 0.03 0.05 -0.23 -0.04 1.21 1.02 3m4xA1 ILE 395 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 3m4xA1 ILE 395 HD13 0.02 0.02 -0.18 -0.04 0.88 0.70 3m4xA1 GLU 396 H -0.02 0.03 -0.12 -0.55 8.60 7.95 3m4xA1 GLU 396 HA -0.04 0.10 0.43 -0.75 4.29 4.03 3m4xA1 GLU 396 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 3m4xA1 GLU 396 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.98 3m4xA1 GLU 396 HG2 -0.04 0.07 -0.11 -0.04 2.34 2.22 3m4xA1 GLU 396 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 3m4xA1 ASN 397 H -0.06 0.18 -0.55 -0.55 8.53 7.55 3m4xA1 ASN 397 HA -0.14 0.07 0.34 -0.75 4.76 4.28 3m4xA1 ASN 397 HB2 -0.06 0.15 0.04 -0.04 2.88 2.98 3m4xA1 ASN 397 HB3 -0.08 0.09 0.08 -0.04 2.79 2.85 3m4xA1 ASN 397 HD21 -0.05 -0.05 -0.08 -0.04 7.03 6.81 3m4xA1 ASN 397 HD22 -0.09 0.09 -0.22 -0.04 7.74 7.48 3m4xA1 ILE 398 H -0.14 0.18 -0.18 -0.55 8.25 7.56 3m4xA1 ILE 398 HA -0.31 0.31 0.93 -0.75 4.18 4.35 3m4xA1 ILE 398 HB -1.19 0.03 0.07 -0.04 1.89 0.76 3m4xA1 ILE 398 HG12 -0.13 -0.06 0.02 -0.04 1.49 1.28 3m4xA1 ILE 398 HG13 -0.13 -0.01 -0.41 -0.04 1.21 0.62 3m4xA1 ILE 398 HG23 -0.41 0.07 -0.12 -0.04 0.93 0.43 3m4xA1 ILE 398 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 3m4xA1 PRO 399 HA 0.00 -0.02 0.55 -0.51 4.44 4.46 3m4xA1 PRO 399 HB2 0.21 0.04 0.20 -0.04 2.28 2.69 3m4xA1 PRO 399 HB3 0.09 -0.05 0.11 -0.04 2.02 2.13 3m4xA1 PRO 399 HG2 0.15 0.08 0.17 -0.04 2.03 2.38 3m4xA1 PRO 399 HG3 0.05 0.02 0.15 -0.04 2.03 2.21 3m4xA1 PRO 399 HD2 -0.41 0.05 0.28 -0.04 3.68 3.56 3m4xA1 PRO 399 HD3 -0.20 0.25 0.25 -0.04 3.65 3.91 3m4xA1 CYS 400 H 0.02 0.17 0.27 -0.55 8.50 8.41 3m4xA1 CYS 400 HA 0.07 0.22 0.97 -0.75 4.58 5.08 3m4xA1 CYS 400 HB2 0.00 -0.05 0.08 -0.04 2.97 2.96 3m4xA1 CYS 400 HB3 0.01 -0.06 -0.10 -0.04 2.97 2.78 3m4xA1 LEU 401 H 0.06 0.69 0.06 -0.55 8.37 8.64 3m4xA1 LEU 401 HA 0.05 0.16 0.78 -0.75 4.35 4.59 3m4xA1 LEU 401 HB2 0.07 0.01 -0.18 -0.04 1.64 1.50 3m4xA1 LEU 401 HB3 0.10 -0.02 -0.11 -0.04 1.64 1.57 3m4xA1 LEU 401 HG 0.15 -0.07 -0.16 -0.04 1.64 1.51 3m4xA1 LEU 401 HD13 0.16 -0.03 -0.30 -0.04 0.93 0.72 3m4xA1 LEU 401 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 3m4xA1 PRO 402 HA -0.02 0.28 0.64 -0.51 4.44 4.83 3m4xA1 PRO 402 HB2 -0.00 -0.07 0.02 -0.04 2.28 2.18 3m4xA1 PRO 402 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 3m4xA1 PRO 402 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 3m4xA1 PRO 402 HG3 -0.00 0.09 0.00 -0.04 2.03 2.08 3m4xA1 PRO 402 HD2 0.02 0.05 0.16 -0.04 3.68 3.86 3m4xA1 PRO 402 HD3 0.02 0.27 -0.18 -0.04 3.65 3.72 3m4xA1 ILE 403 H -0.07 0.59 0.32 -0.55 8.25 8.54 3m4xA1 ILE 403 HA -0.07 0.15 0.85 -0.75 4.18 4.36 3m4xA1 ILE 403 HB -0.30 -0.17 0.03 -0.04 1.89 1.41 3m4xA1 ILE 403 HG12 -0.09 0.07 -0.32 -0.04 1.49 1.10 3m4xA1 ILE 403 HG13 -0.13 -0.03 -0.41 -0.04 1.21 0.59 3m4xA1 ILE 403 HG23 0.00 0.07 -0.24 -0.04 0.93 0.72 3m4xA1 ILE 403 HD13 -0.08 -0.01 -0.25 -0.04 0.88 0.50 3m4xA1 THR 404 H -0.16 0.06 0.14 -0.55 8.28 7.77 3m4xA1 THR 404 HA -0.12 0.24 0.72 -0.75 4.39 4.48 3m4xA1 THR 404 HB -0.07 -0.04 0.19 -0.04 4.32 4.36 3m4xA1 THR 404 HG23 -0.05 0.06 0.00 -0.04 1.22 1.18 3m4xA1 GLN 405 H -0.11 0.20 0.17 -0.55 8.47 8.18 3m4xA1 GLN 405 HA -0.11 0.18 0.51 -0.75 4.36 4.19 3m4xA1 GLN 405 HB2 -0.02 0.06 0.06 -0.04 2.15 2.21 3m4xA1 GLN 405 HB3 -0.29 0.09 0.10 -0.04 2.02 1.88 3m4xA1 GLN 405 HG2 -0.04 0.10 0.07 -0.04 2.40 2.48 3m4xA1 GLN 405 HG3 -0.06 -0.13 0.19 -0.04 2.39 2.36 3m4xA1 GLN 405 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 3m4xA1 GLN 405 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 3m4xA1 LYS 406 H -0.02 0.09 -0.03 -0.55 8.42 7.91 3m4xA1 LYS 406 HA 0.04 0.12 0.45 -0.75 4.32 4.18 3m4xA1 LYS 406 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.85 3m4xA1 LYS 406 HB3 -0.02 0.08 -0.08 -0.04 1.79 1.72 3m4xA1 LYS 406 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 3m4xA1 LYS 406 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3m4xA1 LYS 406 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3m4xA1 LYS 406 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 3m4xA1 LYS 406 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3m4xA1 LYS 406 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 3m4xA1 GLU 407 H -0.12 -0.01 -0.30 -0.55 8.60 7.63 3m4xA1 GLU 407 HA -0.29 0.09 0.50 -0.75 4.29 3.84 3m4xA1 GLU 407 HB2 -0.36 -0.15 0.12 -0.04 2.09 1.66 3m4xA1 GLU 407 HB3 -1.08 0.12 -0.04 -0.04 1.99 0.94 3m4xA1 GLU 407 HG2 -0.63 0.04 0.02 -0.04 2.34 1.73 3m4xA1 GLU 407 HG3 -0.21 -0.07 0.01 -0.04 2.34 2.02 3m4xA1 TRP 408 H 0.03 0.40 -0.24 -0.55 7.97 7.61 3m4xA1 TRP 408 HA -0.13 0.06 0.42 -0.75 4.62 4.21 3m4xA1 TRP 408 HB2 -0.24 0.01 0.04 -0.04 3.23 3.00 3m4xA1 TRP 408 HB3 -0.17 0.08 0.21 -0.04 3.23 3.32 3m4xA1 TRP 408 HD1 -0.08 0.03 -0.07 -0.04 7.22 7.06 3m4xA1 TRP 408 HE1 0.08 0.13 -0.07 -0.04 10.20 10.30 3m4xA1 TRP 408 HE3 0.03 0.03 -0.10 -0.04 7.59 7.51 3m4xA1 TRP 408 HZ2 0.20 0.12 -0.32 -0.04 7.44 7.39 3m4xA1 TRP 408 HZ3 0.14 -0.01 -0.00 -0.04 7.13 7.21 3m4xA1 TRP 408 HH2 0.28 0.40 -0.04 -0.04 7.19 7.78 3m4xA1 GLN 409 H 0.19 0.61 -0.06 -0.55 8.47 8.66 3m4xA1 GLN 409 HA -0.39 0.04 0.39 -0.75 4.36 3.65 3m4xA1 GLN 409 HB2 0.08 0.02 0.24 -0.04 2.15 2.44 3m4xA1 GLN 409 HB3 -0.02 -0.00 -0.02 -0.04 2.02 1.94 3m4xA1 GLN 409 HG2 0.09 -0.02 0.01 -0.04 2.40 2.44 3m4xA1 GLN 409 HG3 0.15 0.04 0.05 -0.04 2.39 2.59 3m4xA1 GLN 409 HE21 0.22 -0.05 -0.02 -0.04 6.97 7.07 3m4xA1 GLN 409 HE22 0.28 0.05 -0.00 -0.04 7.69 7.97 3m4xA1 SER 410 H -0.11 0.47 -0.11 -0.55 8.46 8.16 3m4xA1 SER 410 HA -0.10 -0.02 0.38 -0.75 4.49 4.00 3m4xA1 SER 410 HB2 -0.03 0.08 0.03 -0.04 3.95 4.00 3m4xA1 SER 410 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 3m4xA1 TYR 411 H -0.12 0.63 -0.20 -0.55 8.29 8.04 3m4xA1 TYR 411 HA -0.07 0.13 0.39 -0.75 4.56 4.25 3m4xA1 TYR 411 HB2 -0.07 -0.03 0.01 -0.04 3.06 2.93 3m4xA1 TYR 411 HB3 -0.38 0.07 0.14 -0.04 2.98 2.77 3m4xA1 TYR 411 HD2 -0.11 0.03 -0.13 -0.04 7.15 6.89 3m4xA1 TYR 411 HE2 0.24 0.07 -0.11 -0.04 6.85 7.01 3m4xA1 THR 412 H -0.85 0.69 -0.01 -0.55 8.28 7.55 3m4xA1 THR 412 HA -1.68 0.09 0.41 -0.75 4.39 2.46 3m4xA1 THR 412 HB -1.78 0.00 0.05 -0.04 4.32 2.55 3m4xA1 THR 412 HG23 -1.52 0.00 -0.03 -0.04 1.22 -0.37 3m4xA1 ALA 413 H -0.46 0.41 -0.37 -0.55 8.40 7.44 3m4xA1 ALA 413 HA -0.22 -0.16 0.72 -0.75 4.34 3.93 3m4xA1 ALA 413 HB3 -0.14 0.01 0.12 -0.04 1.41 1.36 3m4xA1 GLY 414 H -0.29 0.41 -0.32 -0.55 8.43 7.69 3m4xA1 GLY 414 HA2 -0.17 0.06 0.26 -0.51 4.01 3.65 3m4xA1 GLY 414 HA3 -0.10 0.08 0.68 -0.51 4.01 4.15 3m4xA1 GLU 415 H -0.09 0.56 0.10 -0.55 8.60 8.63 3m4xA1 GLU 415 HA -0.03 0.05 0.69 -0.75 4.29 4.25 3m4xA1 GLU 415 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 3m4xA1 GLU 415 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 3m4xA1 GLU 415 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.20 3m4xA1 GLU 415 HG3 -0.05 0.04 -0.21 -0.04 2.34 2.08 3m4xA1 THR 416 H 0.00 0.04 0.17 -0.55 8.28 7.94 3m4xA1 THR 416 HA 0.04 0.22 0.62 -0.75 4.39 4.51 3m4xA1 THR 416 HB -0.06 0.15 0.05 -0.04 4.32 4.41 3m4xA1 THR 416 HG23 -0.04 -0.03 0.10 -0.04 1.22 1.21 3m4xA1 PHE 417 H -0.24 0.34 0.23 -0.55 8.34 8.11 3m4xA1 PHE 417 HA 0.00 0.13 0.41 -0.75 4.62 4.40 3m4xA1 PHE 417 HB2 0.01 -0.10 0.15 -0.04 3.15 3.16 3m4xA1 PHE 417 HB3 0.01 0.09 -0.01 -0.04 3.06 3.11 3m4xA1 PHE 417 HD2 0.03 0.12 -0.17 -0.04 7.28 7.21 3m4xA1 PHE 417 HE2 0.00 0.06 -0.16 -0.04 7.38 7.24 3m4xA1 PHE 417 HZ -0.04 0.06 -0.17 -0.04 7.32 7.13 3m4xA1 GLN 418 H 0.22 0.15 0.14 -0.55 8.47 8.43 3m4xA1 GLN 418 HA -0.07 0.17 0.96 -0.75 4.36 4.66 3m4xA1 GLN 418 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.10 3m4xA1 GLN 418 HB3 0.06 -0.06 0.13 -0.04 2.02 2.11 3m4xA1 GLN 418 HG2 0.01 0.04 -0.18 -0.04 2.40 2.22 3m4xA1 GLN 418 HG3 -0.01 0.07 -0.00 -0.04 2.39 2.41 3m4xA1 GLN 418 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3m4xA1 GLN 418 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 3m4xA1 ARG 419 H -0.07 0.55 0.08 -0.55 8.46 8.48 3m4xA1 ARG 419 HA 0.04 0.03 0.52 -0.75 4.34 4.18 3m4xA1 ARG 419 HB2 0.11 0.06 -0.18 -0.04 1.90 1.85 3m4xA1 ARG 419 HB3 -0.04 -0.07 -0.12 -0.04 1.80 1.52 3m4xA1 ARG 419 HG2 0.06 0.01 -0.11 -0.04 1.67 1.59 3m4xA1 ARG 419 HG3 0.02 0.15 -0.26 -0.04 1.67 1.54 3m4xA1 ARG 419 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 3m4xA1 ARG 419 HD3 0.07 -0.03 0.13 -0.04 3.22 3.35 3m4xA1 ASP 420 H 0.01 0.10 0.09 -0.55 8.40 8.05 3m4xA1 ASP 420 HA -0.01 -0.01 0.41 -0.75 4.63 4.27 3m4xA1 ASP 420 HB2 0.01 0.01 0.15 -0.04 2.71 2.83 3m4xA1 ASP 420 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 3m4xA1 GLY 421 H -0.02 0.08 0.23 -0.55 8.43 8.18 3m4xA1 GLY 421 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 3m4xA1 GLY 421 HA3 -0.01 0.25 0.82 -0.51 4.01 4.56 3m4xA1 ASN 422 H -0.01 0.22 0.07 -0.55 8.53 8.26 3m4xA1 ASN 422 HA -0.04 0.06 0.76 -0.75 4.76 4.78 3m4xA1 ASN 422 HB2 -0.02 -0.05 -0.13 -0.04 2.88 2.64 3m4xA1 ASN 422 HB3 -0.02 0.08 0.14 -0.04 2.79 2.95 3m4xA1 ASN 422 HD21 -0.02 0.03 0.07 -0.04 7.03 7.06 3m4xA1 ASN 422 HD22 -0.02 0.02 0.08 -0.04 7.74 7.78 3m4xA1 GLN 423 H -0.02 0.13 -0.01 -0.55 8.47 8.02 3m4xA1 GLN 423 HA 0.01 0.10 0.23 -0.75 4.36 3.94 3m4xA1 GLN 423 HB2 0.02 -0.12 0.04 -0.04 2.15 2.04 3m4xA1 GLN 423 HB3 0.03 0.08 -0.08 -0.04 2.02 2.01 3m4xA1 GLN 423 HG2 0.04 0.02 -0.03 -0.04 2.40 2.40 3m4xA1 GLN 423 HG3 0.07 0.12 -0.00 -0.04 2.39 2.54 3m4xA1 GLN 423 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 3m4xA1 GLN 423 HE22 0.06 0.10 0.06 -0.04 7.69 7.87 3m4xA1 GLY 424 H -0.07 0.41 -0.12 -0.55 8.43 8.10 3m4xA1 GLY 424 HA2 -0.25 -0.01 0.20 -0.51 4.01 3.44 3m4xA1 GLY 424 HA3 -0.09 0.10 0.59 -0.51 4.01 4.11 3m4xA1 TRP 425 H 0.01 0.11 0.17 -0.55 7.97 7.71 3m4xA1 TRP 425 HA 0.07 0.11 0.53 -0.75 4.62 4.58 3m4xA1 TRP 425 HB2 0.18 0.01 0.17 -0.04 3.23 3.55 3m4xA1 TRP 425 HB3 0.04 0.06 0.01 -0.04 3.23 3.30 3m4xA1 TRP 425 HD1 0.14 -0.01 0.10 -0.04 7.22 7.41 3m4xA1 TRP 425 HE1 -0.06 0.01 0.08 -0.04 10.20 10.19 3m4xA1 TRP 425 HE3 -0.24 0.15 -0.07 -0.04 7.59 7.39 3m4xA1 TRP 425 HZ2 -0.33 -0.02 -0.02 -0.04 7.44 7.03 3m4xA1 TRP 425 HZ3 -1.22 0.02 -0.22 -0.04 7.13 5.66 3m4xA1 TRP 425 HH2 -1.46 -0.02 -0.08 -0.04 7.19 5.59 3m4xA1 VAL 426 H 0.48 0.68 0.38 -0.55 8.24 9.23 3m4xA1 VAL 426 HA 0.40 0.31 0.84 -0.75 4.13 4.93 3m4xA1 VAL 426 HB 0.16 0.01 -0.29 -0.04 2.12 1.95 3m4xA1 VAL 426 HG13 0.13 0.03 -0.47 -0.04 0.97 0.62 3m4xA1 VAL 426 HG23 0.14 -0.04 -0.21 -0.04 0.95 0.80 3m4xA1 LEU 427 H 0.29 0.69 0.24 -0.55 8.37 9.04 3m4xA1 LEU 427 HA -0.19 0.11 0.77 -0.75 4.35 4.29 3m4xA1 LEU 427 HB2 0.13 0.03 0.05 -0.04 1.64 1.81 3m4xA1 LEU 427 HB3 0.07 0.00 0.12 -0.04 1.64 1.79 3m4xA1 LEU 427 HG -0.04 0.02 -0.33 -0.04 1.64 1.25 3m4xA1 LEU 427 HD13 -0.28 0.04 -0.04 -0.04 0.93 0.61 3m4xA1 LEU 427 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3m4xA1 LEU 428 H -0.02 0.64 0.31 -0.55 8.37 8.75 3m4xA1 LEU 428 HA 0.02 0.21 0.64 -0.75 4.35 4.47 3m4xA1 LEU 428 HB2 -0.19 -0.02 -0.03 -0.04 1.64 1.35 3m4xA1 LEU 428 HB3 -0.13 -0.06 -0.10 -0.04 1.64 1.32 3m4xA1 LEU 428 HG -0.03 0.08 -0.22 -0.04 1.64 1.42 3m4xA1 LEU 428 HD13 -0.49 -0.02 -0.24 -0.04 0.93 0.13 3m4xA1 LEU 428 HD23 0.13 -0.03 -0.24 -0.04 0.89 0.71 3m4xA1 VAL 429 H -0.02 0.38 0.09 -0.55 8.24 8.13 3m4xA1 VAL 429 HA -0.04 0.35 0.86 -0.75 4.13 4.55 3m4xA1 VAL 429 HB -0.02 -0.10 -0.14 -0.04 2.12 1.82 3m4xA1 VAL 429 HG13 -0.03 -0.01 -0.71 -0.04 0.97 0.18 3m4xA1 VAL 429 HG23 -0.00 0.05 -0.42 -0.04 0.95 0.53 3m4xA1 LEU 430 H -0.12 0.89 0.13 -0.55 8.37 8.72 3m4xA1 LEU 430 HA -0.20 0.15 0.81 -0.75 4.35 4.35 3m4xA1 LEU 430 HB2 -0.27 -0.00 -0.06 -0.04 1.64 1.27 3m4xA1 LEU 430 HB3 -0.41 0.09 0.14 -0.04 1.64 1.41 3m4xA1 LEU 430 HG -0.87 -0.02 -0.18 -0.04 1.64 0.54 3m4xA1 LEU 430 HD13 -0.40 0.01 -0.23 -0.04 0.93 0.26 3m4xA1 LEU 430 HD23 -1.45 -0.01 -0.07 -0.04 0.89 -0.67 3m4xA1 ASP 431 H -0.14 0.23 0.08 -0.55 8.40 8.02 3m4xA1 ASP 431 HA -0.04 0.01 0.34 -0.75 4.63 4.18 3m4xA1 ASP 431 HB2 -0.09 -0.07 -0.06 -0.04 2.71 2.45 3m4xA1 ASP 431 HB3 -0.07 0.06 0.31 -0.04 2.70 2.97 3m4xA1 LYS 432 H -0.04 0.21 0.24 -0.55 8.42 8.27 3m4xA1 LYS 432 HA -0.00 0.16 0.67 -0.75 4.32 4.40 3m4xA1 LYS 432 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 3m4xA1 LYS 432 HB3 0.06 0.07 0.03 -0.04 1.79 1.90 3m4xA1 LYS 432 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 3m4xA1 LYS 432 HG3 0.02 -0.10 -0.33 -0.04 1.46 1.01 3m4xA1 LYS 432 HD2 0.04 0.01 -0.05 -0.04 1.69 1.64 3m4xA1 LYS 432 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 3m4xA1 LYS 432 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3m4xA1 LYS 432 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 3m4xA1 ILE 433 H -0.12 0.59 -0.02 -0.55 8.25 8.15 3m4xA1 ILE 433 HA 0.01 0.36 0.63 -0.75 4.18 4.42 3m4xA1 ILE 433 HB -0.26 -0.17 0.15 -0.04 1.89 1.56 3m4xA1 ILE 433 HG12 -0.91 0.18 -0.09 -0.04 1.49 0.63 3m4xA1 ILE 433 HG13 -0.24 -0.18 0.03 -0.04 1.21 0.77 3m4xA1 ILE 433 HG23 -0.27 0.04 -0.25 -0.04 0.93 0.41 3m4xA1 ILE 433 HD13 -0.28 -0.04 -0.09 -0.04 0.88 0.44 3m4xA1 PRO 434 HA 0.00 0.11 0.64 -0.51 4.44 4.68 3m4xA1 PRO 434 HB2 0.04 0.16 0.09 -0.04 2.28 2.53 3m4xA1 PRO 434 HB3 0.00 -0.04 0.04 -0.04 2.02 1.99 3m4xA1 PRO 434 HG2 0.07 0.23 0.08 -0.04 2.03 2.37 3m4xA1 PRO 434 HG3 0.05 -0.09 -0.05 -0.04 2.03 1.90 3m4xA1 PRO 434 HD2 0.24 0.18 0.25 -0.04 3.68 4.31 3m4xA1 PRO 434 HD3 0.13 0.41 0.37 -0.04 3.65 4.52 3m4xA1 VAL 435 H 0.03 0.55 0.28 -0.55 8.24 8.54 3m4xA1 VAL 435 HA 0.20 0.32 0.88 -0.75 4.13 4.78 3m4xA1 VAL 435 HB 0.42 -0.04 0.03 -0.04 2.12 2.49 3m4xA1 VAL 435 HG13 0.09 0.03 -0.19 -0.04 0.97 0.86 3m4xA1 VAL 435 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.71 3m4xA1 GLY 436 H 0.03 0.19 0.03 -0.55 8.43 8.14 3m4xA1 GLY 436 HA2 0.22 0.06 0.30 -0.51 4.01 4.08 3m4xA1 GLY 436 HA3 0.55 0.16 0.58 -0.51 4.01 4.79 3m4xA1 PHE 437 H 0.50 0.17 0.07 -0.55 8.34 8.53 3m4xA1 PHE 437 HA 0.22 0.24 1.04 -0.75 4.62 5.37 3m4xA1 PHE 437 HB2 0.18 -0.01 -0.00 -0.04 3.15 3.27 3m4xA1 PHE 437 HB3 0.32 0.02 -0.10 -0.04 3.06 3.26 3m4xA1 PHE 437 HD2 0.12 0.10 -0.24 -0.04 7.28 7.21 3m4xA1 PHE 437 HE2 -0.10 0.01 -0.17 -0.04 7.38 7.08 3m4xA1 PHE 437 HZ -0.71 0.04 -0.13 -0.04 7.32 6.48 3m4xA1 GLY 438 H 0.37 0.67 0.34 -0.55 8.43 9.26 3m4xA1 GLY 438 HA2 0.49 0.20 0.64 -0.51 4.01 4.83 3m4xA1 GLY 438 HA3 0.23 -0.04 0.29 -0.51 4.01 3.98 3m4xA1 LYS 439 H 0.15 0.43 0.08 -0.55 8.42 8.53 3m4xA1 LYS 439 HA -0.21 0.32 0.63 -0.75 4.32 4.31 3m4xA1 LYS 439 HB2 -1.15 0.06 -0.21 -0.04 1.87 0.53 3m4xA1 LYS 439 HB3 -0.27 -0.06 0.04 -0.04 1.79 1.46 3m4xA1 LYS 439 HG2 -0.59 -0.01 -0.36 -0.04 1.46 0.46 3m4xA1 LYS 439 HG3 -1.74 -0.00 -0.24 -0.04 1.46 -0.56 3m4xA1 LYS 439 HD2 -1.45 0.04 -0.09 -0.04 1.69 0.15 3m4xA1 LYS 439 HD3 -0.46 -0.04 -0.10 -0.04 1.68 1.04 3m4xA1 LYS 439 HE2 -0.44 -0.02 -0.09 -0.04 2.99 2.40 3m4xA1 LYS 439 HE3 -0.97 0.02 -0.03 -0.04 2.99 1.96 3m4xA1 GLN 440 H -0.08 0.71 0.01 -0.55 8.47 8.57 3m4xA1 GLN 440 HA -0.11 0.12 0.43 -0.75 4.36 4.05 3m4xA1 GLN 440 HB2 -0.04 0.08 -0.10 -0.04 2.15 2.05 3m4xA1 GLN 440 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.92 3m4xA1 GLN 440 HG2 -0.05 -0.04 -0.51 -0.04 2.40 1.76 3m4xA1 GLN 440 HG3 -0.07 0.08 -0.34 -0.04 2.39 2.02 3m4xA1 GLN 440 HE21 -0.00 0.15 -0.28 -0.04 6.97 6.79 3m4xA1 GLN 440 HE22 -0.03 0.36 -0.51 -0.04 7.69 7.47 3m4xA1 VAL 441 H -0.10 0.68 0.30 -0.55 8.24 8.57 3m4xA1 VAL 441 HA -0.08 0.10 0.97 -0.75 4.13 4.36 3m4xA1 VAL 441 HB -0.08 0.04 0.22 -0.04 2.12 2.25 3m4xA1 VAL 441 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 3m4xA1 VAL 441 HG23 -0.15 0.07 -0.24 -0.04 0.95 0.59 3m4xA1 LYS 442 H -0.05 0.14 0.18 -0.55 8.42 8.14 3m4xA1 LYS 442 HA -0.03 0.00 0.34 -0.75 4.32 3.87 3m4xA1 LYS 442 HB2 -0.04 -0.02 -0.44 -0.04 1.87 1.34 3m4xA1 LYS 442 HB3 -0.03 0.04 0.27 -0.04 1.79 2.03 3m4xA1 LYS 442 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.43 3m4xA1 LYS 442 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 3m4xA1 LYS 442 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 3m4xA1 LYS 442 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 3m4xA1 LYS 442 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3m4xA1 LYS 442 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 3m4xA1 GLY 443 H -0.04 0.49 0.02 -0.55 8.43 8.34 3m4xA1 GLY 443 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 3m4xA1 GLY 443 HA3 -0.03 0.06 0.36 -0.51 4.01 3.89 3m4xA1 THR 444 H -0.07 0.33 -0.47 -0.55 8.28 7.52 3m4xA1 THR 444 HA -0.12 0.08 1.06 -0.75 4.39 4.65 3m4xA1 THR 444 HB -0.08 0.05 -0.03 -0.04 4.32 4.21 3m4xA1 THR 444 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.98 3m4xA1 VAL 445 H -0.39 0.52 0.20 -0.55 8.24 8.02 3m4xA1 VAL 445 HA -0.19 0.03 0.52 -0.75 4.13 3.75 3m4xA1 VAL 445 HB -1.35 -0.06 0.06 -0.04 2.12 0.73 3m4xA1 VAL 445 HG13 -0.13 0.03 -0.23 -0.04 0.97 0.60 3m4xA1 VAL 445 HG23 -0.40 -0.01 -0.20 -0.04 0.95 0.31 3m4xA1 LYS 446 H -0.06 0.56 0.21 -0.55 8.42 8.58 3m4xA1 LYS 446 HA -0.04 0.08 0.61 -0.75 4.32 4.21 3m4xA1 LYS 446 HB2 0.07 0.03 0.14 -0.04 1.87 2.07 3m4xA1 LYS 446 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 3m4xA1 LYS 446 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 3m4xA1 LYS 446 HG3 -0.06 0.11 0.11 -0.04 1.46 1.58 3m4xA1 LYS 446 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 3m4xA1 LYS 446 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 3m4xA1 LYS 446 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3m4xA1 LYS 446 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 3m4xA1 ASN 447 H -0.11 0.13 0.11 -0.55 8.53 8.12 3m4xA1 ASN 447 HA 0.25 0.11 0.34 -0.75 4.76 4.70 3m4xA1 ASN 447 HB2 0.02 0.03 -0.31 -0.04 2.88 2.57 3m4xA1 ASN 447 HB3 -0.12 0.02 0.07 -0.04 2.79 2.72 3m4xA1 ASN 447 HD21 -0.44 0.44 0.11 -0.04 7.03 7.11 3m4xA1 ASN 447 HD22 0.01 0.19 -0.26 -0.04 7.74 7.65 3m4xA1 PHE 448 H 0.55 0.30 0.19 -0.55 8.34 8.82 3m4xA1 PHE 448 HA 0.10 0.18 0.77 -0.75 4.62 4.92 3m4xA1 PHE 448 HB2 0.41 0.20 -0.06 -0.04 3.15 3.66 3m4xA1 PHE 448 HB3 0.23 -0.05 0.13 -0.04 3.06 3.33 3m4xA1 PHE 448 HD2 0.16 0.01 -0.25 -0.04 7.28 7.16 3m4xA1 PHE 448 HE2 0.02 -0.06 -0.15 -0.04 7.38 7.15 3m4xA1 PHE 448 HZ 0.08 -0.05 -0.10 -0.04 7.32 7.21 3m4xA1 PHE 449 H -0.05 0.05 -0.09 -0.55 8.34 7.70 3m4xA1 PHE 449 HA -0.12 0.14 0.72 -0.75 4.62 4.60 3m4xA1 PHE 449 HB2 -1.49 -0.04 -0.01 -0.04 3.15 1.57 3m4xA1 PHE 449 HB3 -0.58 0.01 0.02 -0.04 3.06 2.47 3m4xA1 PHE 449 HD2 -0.16 0.00 -0.06 -0.04 7.28 7.01 3m4xA1 PHE 449 HE2 -0.03 0.15 -0.24 -0.04 7.38 7.21 3m4xA1 PHE 449 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 3m4xA1 PRO 450 HA -0.23 -0.02 0.33 -0.51 4.44 4.01 3m4xA1 PRO 450 HB2 -0.63 0.01 0.05 -0.04 2.28 1.68 3m4xA1 PRO 450 HB3 -0.29 -0.02 0.09 -0.04 2.02 1.75 3m4xA1 PRO 450 HG2 -1.11 0.08 0.10 -0.04 2.03 1.06 3m4xA1 PRO 450 HG3 -0.31 -0.01 0.14 -0.04 2.03 1.81 3m4xA1 PRO 450 HD2 -1.67 0.15 0.21 -0.04 3.68 2.33 3m4xA1 PRO 450 HD3 -0.37 0.29 0.37 -0.04 3.65 3.89 3m4xA1 LYS 451 H -0.14 0.11 0.18 -0.55 8.42 8.01 3m4xA1 LYS 451 HA -0.12 0.17 0.36 -0.75 4.32 3.99 3m4xA1 LYS 451 HB2 -0.07 -0.06 0.10 -0.04 1.87 1.81 3m4xA1 LYS 451 HB3 -0.06 0.01 0.08 -0.04 1.79 1.78 3m4xA1 LYS 451 HG2 -0.09 0.09 0.08 -0.04 1.46 1.49 3m4xA1 LYS 451 HG3 -0.09 -0.02 0.13 -0.04 1.46 1.44 3m4xA1 LYS 451 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.61 3m4xA1 LYS 451 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 3m4xA1 LYS 451 HE2 -0.08 0.04 0.03 -0.04 2.99 2.94 3m4xA1 LYS 451 HE3 -0.06 0.02 0.02 -0.04 2.99 2.93 3m4xA1 GLY 452 H -0.13 0.03 -0.25 -0.55 8.43 7.53 3m4xA1 GLY 452 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 3m4xA1 GLY 452 HA3 -0.06 -0.02 0.27 -0.51 4.01 3.69 3m4xA1 LEU 453 H -0.23 0.45 -0.58 -0.55 8.37 7.47 3m4xA1 LEU 453 HA 0.06 0.17 0.92 -0.75 4.35 4.75 3m4xA1 LEU 453 HB2 -0.95 0.12 -0.02 -0.04 1.64 0.75 3m4xA1 LEU 453 HB3 0.01 0.00 0.07 -0.04 1.64 1.69 3m4xA1 LEU 453 HG -0.27 -0.18 -0.24 -0.04 1.64 0.91 3m4xA1 LEU 453 HD13 -0.46 0.01 -0.00 -0.04 0.93 0.43 3m4xA1 LEU 453 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 3m4xA1 ARG 454 H -0.00 0.17 -0.07 -0.55 8.46 8.01 3m4xA1 ARG 454 HA 0.04 0.35 0.38 -0.75 4.34 4.36 3m4xA1 ARG 454 HB2 0.01 -0.04 0.08 -0.04 1.90 1.90 3m4xA1 ARG 454 HB3 -0.04 0.02 -0.05 -0.04 1.80 1.69 3m4xA1 ARG 454 HG2 0.04 0.03 -0.28 -0.04 1.67 1.42 3m4xA1 ARG 454 HG3 -0.01 0.04 -0.09 -0.04 1.67 1.58 3m4xA1 ARG 454 HD2 -0.06 -0.08 0.07 -0.04 3.22 3.10 3m4xA1 ARG 454 HD3 -0.06 0.06 -0.02 -0.04 3.22 3.15 3m4xA1 PHE 455 H -0.24 0.39 0.14 -0.55 8.34 8.08 3m4xA1 PHE 455 HA -0.00 0.24 0.79 -0.75 4.62 4.89 3m4xA1 PHE 455 HB2 -0.07 -0.05 0.04 -0.04 3.15 3.03 3m4xA1 PHE 455 HB3 -0.01 -0.07 0.06 -0.04 3.06 3.00 3m4xA1 PHE 455 HD2 -0.00 0.02 -0.42 -0.04 7.28 6.84 3m4xA1 PHE 455 HE2 0.16 0.16 0.02 -0.04 7.38 7.68 3m4xA1 PHE 455 HZ 0.22 -0.00 -0.01 -0.04 7.32 7.48