============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 3 0.840 20.755 2.702 18.173 -99.200 -91.000 PHE 23 1.000 32.477 -14.580 0.270 -99.200 -91.000 TRP 24 1.040 31.262 -22.641 2.623 -99.200 -91.000 TRP6 24 1.020 30.910 -24.582 3.923 -99.200 -91.000 TYR 36 0.840 40.620 -7.455 -0.185 -99.200 -91.000 TYR 40 0.840 33.542 -8.991 14.624 -99.200 -91.000 PHE 65 1.000 24.846 7.049 6.079 -99.200 -91.000 TRP 99 1.040 10.842 -0.268 -17.394 -99.200 -91.000 TRP6 99 1.020 12.288 -1.374 -15.885 -99.200 -91.000 PHE 101 1.000 2.061 -4.974 -9.981 -99.200 -91.000 HIS 116 0.900 8.359 -2.414 7.666 -99.200 -91.000 HIS 118 0.900 4.333 -8.890 4.524 -99.200 -91.000 HIS 119 0.900 11.762 -7.740 7.670 -99.200 -91.000 TRP 126 1.040 8.757 -14.640 -9.583 -99.200 -91.000 TRP6 126 1.020 7.721 -12.663 -10.355 -99.200 -91.000 PHE 131 1.000 7.092 -9.764 -6.309 -99.200 -91.000 PHE 146 1.000 4.378 4.839 -11.039 -99.200 -91.000 TYR 156 0.840 15.551 3.184 2.681 -99.200 -91.000 TYR 171 0.840 42.390 -11.563 11.337 -99.200 -91.000 TRP 180 1.040 21.501 2.902 4.350 -99.200 -91.000 TRP6 180 1.020 20.466 4.464 5.806 -99.200 -91.000 PHE 194 1.000 12.907 7.814 -10.379 -99.200 -91.000 HIS 204 0.900 22.176 7.138 -25.707 -99.200 -91.000 PHE 224 1.000 40.032 3.190 -19.509 -99.200 -91.000 HIS 227 0.900 38.293 10.000 -19.144 -99.200 -91.000 TYR 230 0.840 39.079 16.303 -22.963 -99.200 -91.000 TYR 232 0.840 46.629 20.635 -17.295 -99.200 -91.000 HIS 233 0.900 44.438 12.898 -18.482 -99.200 -91.000 TYR 234 0.840 40.257 15.600 -10.380 -99.200 -91.000 TYR 238 0.840 35.688 12.013 -3.924 -99.200 -91.000 TRP 241 1.040 29.581 9.297 -2.952 -99.200 -91.000 TRP6 241 1.020 30.696 11.136 -3.942 -99.200 -91.000 PHE 260 1.000 16.504 14.771 -19.135 -99.200 -91.000 HIS 265 0.900 2.390 12.254 -15.107 -99.200 -91.000 PHE 285 1.000 16.529 1.170 20.327 -99.200 -91.000 TRP 303 1.040 19.748 10.210 -5.608 -99.200 -91.000 TRP6 303 1.020 18.553 9.421 -3.715 -99.200 -91.000 HIS 308 0.900 32.067 11.415 -8.305 -99.200 -91.000 TRP 309 1.040 27.856 15.460 -14.941 -99.200 -91.000 TRP6 309 1.020 26.363 14.426 -16.459 -99.200 -91.000 PHE 333 1.000 33.326 16.306 -15.697 -99.200 -91.000 PHE 335 1.000 31.766 12.181 -12.561 -99.200 -91.000 TYR 336 0.840 29.443 1.534 -11.837 -99.200 -91.000 TYR 360 0.840 31.344 21.869 -2.934 -99.200 -91.000 PHE 378 1.000 35.747 4.600 -13.849 -99.200 -91.000 TRP 390 1.040 44.903 5.209 -24.417 -99.200 -91.000 TRP6 390 1.020 46.165 5.923 -22.559 -99.200 -91.000 PHE 391 1.000 46.371 -2.934 -21.978 -99.200 -91.000 TYR 404 0.840 45.005 -18.573 -2.758 -99.200 -91.000 TRP 405 1.040 38.855 -16.569 0.544 -99.200 -91.000 TRP6 405 1.020 38.213 -17.434 2.638 -99.200 -91.000 HIS 411 0.900 31.334 -21.965 6.248 -99.200 -91.000 HIS 421 0.900 29.306 -26.912 -7.639 -99.200 -91.000 HIS 438 0.900 47.750 -7.677 -14.245 -99.200 -91.000 PHE 442 1.000 48.714 -12.158 -12.024 -99.200 -91.000 TYR 443 0.840 48.375 -17.046 -19.466 -99.200 -91.000 PHE 455 1.000 39.396 -30.018 -19.284 -99.200 -91.000 TYR 456 0.840 47.401 -25.886 -25.505 -99.200 -91.000 PHE 464 1.000 48.619 -8.197 -24.424 -99.200 -91.000 TRP 466 1.040 39.718 -14.874 -26.899 -99.200 -91.000 TRP6 466 1.020 39.019 -14.565 -24.662 -99.200 -91.000 PHE 469 1.000 44.831 -6.431 -29.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5xA1 GLY 6 HA2 -0.04 -0.04 0.16 -0.51 4.01 3.58 3h5xA1 GLY 6 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.72 3h5xA1 THR 7 H -0.04 0.19 0.14 -0.55 8.28 8.01 3h5xA1 THR 7 HA -0.03 0.30 0.98 -0.75 4.39 4.88 3h5xA1 THR 7 HB -0.01 0.04 -0.21 -0.04 4.32 4.10 3h5xA1 THR 7 HG23 -0.01 0.04 -0.31 -0.04 1.22 0.89 3h5xA1 TYR 8 H 0.03 0.80 0.20 -0.55 8.29 8.78 3h5xA1 TYR 8 HA -0.14 0.09 0.86 -0.75 4.56 4.62 3h5xA1 TYR 8 HB2 -0.40 0.02 -0.25 -0.04 3.06 2.39 3h5xA1 TYR 8 HB3 -0.15 0.05 -0.01 -0.04 2.98 2.83 3h5xA1 TYR 8 HD2 -0.18 0.06 -0.09 -0.04 7.15 6.89 3h5xA1 TYR 8 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.83 3h5xA1 CYS 9 H -0.33 0.17 0.10 -0.55 8.50 7.89 3h5xA1 CYS 9 HA -0.17 0.03 0.30 -0.75 4.58 3.99 3h5xA1 CYS 9 HB2 -0.09 0.18 -0.15 -0.04 2.97 2.87 3h5xA1 CYS 9 HB3 -0.08 0.06 0.11 -0.04 2.97 3.02 3h5xA1 GLY 10 H -0.06 -0.03 -0.47 -0.55 8.43 7.33 3h5xA1 GLY 10 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.63 3h5xA1 GLY 10 HA3 -0.01 0.19 0.46 -0.51 4.01 4.14 3h5xA1 ALA 11 H 0.01 0.33 -0.33 -0.55 8.40 7.87 3h5xA1 ALA 11 HA 0.03 0.26 0.97 -0.75 4.34 4.84 3h5xA1 ALA 11 HB3 0.06 0.07 0.01 -0.04 1.41 1.51 3h5xA1 PRO 12 HA -0.00 0.20 0.68 -0.51 4.44 4.81 3h5xA1 PRO 12 HB2 0.02 -0.06 0.04 -0.04 2.28 2.23 3h5xA1 PRO 12 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 3h5xA1 PRO 12 HG2 0.02 0.01 0.10 -0.04 2.03 2.13 3h5xA1 PRO 12 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 3h5xA1 PRO 12 HD2 0.04 0.35 0.37 -0.04 3.68 4.40 3h5xA1 PRO 12 HD3 0.02 0.20 0.28 -0.04 3.65 4.11 3h5xA1 ILE 13 H -0.03 0.62 0.30 -0.55 8.25 8.59 3h5xA1 ILE 13 HA -0.03 0.10 0.88 -0.75 4.18 4.37 3h5xA1 ILE 13 HB -0.07 0.04 0.05 -0.04 1.89 1.88 3h5xA1 ILE 13 HG12 -0.34 -0.03 -0.16 -0.04 1.49 0.92 3h5xA1 ILE 13 HG13 -0.13 0.02 -0.29 -0.04 1.21 0.77 3h5xA1 ILE 13 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.78 3h5xA1 ILE 13 HD13 -0.49 -0.02 -0.27 -0.04 0.88 0.07 3h5xA1 LEU 14 H 0.02 0.63 0.35 -0.55 8.37 8.82 3h5xA1 LEU 14 HA 0.02 0.12 0.68 -0.75 4.35 4.42 3h5xA1 LEU 14 HB2 0.02 -0.01 -0.14 -0.04 1.64 1.47 3h5xA1 LEU 14 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 3h5xA1 LEU 14 HG 0.03 0.00 -0.25 -0.04 1.64 1.38 3h5xA1 LEU 14 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 3h5xA1 LEU 14 HD23 0.02 0.00 -0.21 -0.04 0.89 0.67 3h5xA1 GLY 15 H 0.06 0.33 0.20 -0.55 8.43 8.47 3h5xA1 GLY 15 HA2 0.06 0.03 0.24 -0.51 4.01 3.83 3h5xA1 GLY 15 HA3 0.04 0.13 0.58 -0.51 4.01 4.25 3h5xA1 PRO 16 HA -0.07 0.26 0.67 -0.51 4.44 4.80 3h5xA1 PRO 16 HB2 -0.06 0.18 0.03 -0.04 2.28 2.39 3h5xA1 PRO 16 HB3 -0.05 0.00 0.15 -0.04 2.02 2.07 3h5xA1 PRO 16 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.98 3h5xA1 PRO 16 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 3h5xA1 PRO 16 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 3h5xA1 PRO 16 HD3 0.02 0.11 0.18 -0.04 3.65 3.92 3h5xA1 GLY 17 H -0.15 0.33 -0.39 -0.55 8.43 7.67 3h5xA1 GLY 17 HA2 -0.01 0.10 0.58 -0.51 4.01 4.17 3h5xA1 GLY 17 HA3 -0.06 -0.08 -0.07 -0.51 4.01 3.29 3h5xA1 SER 18 H 0.03 -0.01 0.10 -0.55 8.46 8.03 3h5xA1 SER 18 HA -0.03 0.23 0.62 -0.75 4.49 4.56 3h5xA1 SER 18 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 3h5xA1 SER 18 HB3 0.02 0.06 -0.11 -0.04 3.93 3.86 3h5xA1 ALA 19 H -0.03 -0.11 0.08 -0.55 8.40 7.79 3h5xA1 ALA 19 HA -0.45 0.09 0.44 -0.75 4.34 3.67 3h5xA1 ALA 19 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.31 3h5xA1 PRO 20 HA -0.10 0.02 0.47 -0.51 4.44 4.32 3h5xA1 PRO 20 HB2 -0.10 0.04 0.01 -0.04 2.28 2.19 3h5xA1 PRO 20 HB3 -0.07 0.00 0.10 -0.04 2.02 2.00 3h5xA1 PRO 20 HG2 -0.16 0.01 0.07 -0.04 2.03 1.91 3h5xA1 PRO 20 HG3 -0.15 0.08 0.08 -0.04 2.03 1.99 3h5xA1 PRO 20 HD2 -0.58 0.03 0.16 -0.04 3.68 3.26 3h5xA1 PRO 20 HD3 -0.94 0.17 0.17 -0.04 3.65 3.00 3h5xA1 LYS 21 H -0.06 0.04 0.12 -0.55 8.42 7.96 3h5xA1 LYS 21 HA -0.06 0.03 0.32 -0.75 4.32 3.86 3h5xA1 LYS 21 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.83 3h5xA1 LYS 21 HB3 -0.04 -0.00 0.07 -0.04 1.79 1.78 3h5xA1 LYS 21 HG2 -0.05 0.02 0.02 -0.04 1.46 1.40 3h5xA1 LYS 21 HG3 -0.05 0.00 0.07 -0.04 1.46 1.44 3h5xA1 LYS 21 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.63 3h5xA1 LYS 21 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 3h5xA1 LYS 21 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 3h5xA1 LYS 21 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.90 3h5xA1 LEU 22 H -0.04 0.01 0.11 -0.55 8.37 7.91 3h5xA1 LEU 22 HA -0.04 0.09 0.45 -0.75 4.35 4.10 3h5xA1 LEU 22 HB2 -0.03 -0.11 0.04 -0.04 1.64 1.50 3h5xA1 LEU 22 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 3h5xA1 LEU 22 HG -0.03 -0.03 0.02 -0.04 1.64 1.56 3h5xA1 LEU 22 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.66 3h5xA1 LEU 22 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 3h5xA1 SER 23 H -0.03 0.08 0.19 -0.55 8.46 8.16 3h5xA1 SER 23 HA -0.03 0.03 0.37 -0.75 4.49 4.10 3h5xA1 SER 23 HB2 -0.01 0.02 0.15 -0.04 3.95 4.06 3h5xA1 SER 23 HB3 -0.02 0.06 0.17 -0.04 3.93 4.10 3h5xA1 THR 24 H -0.04 0.09 0.18 -0.55 8.28 7.95 3h5xA1 THR 24 HA -0.10 0.33 0.96 -0.75 4.39 4.82 3h5xA1 THR 24 HB -0.10 0.02 0.24 -0.04 4.32 4.45 3h5xA1 THR 24 HG23 -0.07 0.02 0.03 -0.04 1.22 1.15 3h5xA1 LYS 25 H -0.04 0.01 -0.15 -0.55 8.42 7.69 3h5xA1 LYS 25 HA -0.08 0.32 0.94 -0.75 4.32 4.74 3h5xA1 LYS 25 HB2 -0.00 -0.08 -0.04 -0.04 1.87 1.71 3h5xA1 LYS 25 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 3h5xA1 LYS 25 HG2 -0.04 0.07 -0.32 -0.04 1.46 1.13 3h5xA1 LYS 25 HG3 -0.03 -0.16 -0.31 -0.04 1.46 0.91 3h5xA1 LYS 25 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 3h5xA1 LYS 25 HD3 0.03 0.04 -0.26 -0.04 1.68 1.45 3h5xA1 LYS 25 HE2 -0.00 0.01 -0.12 -0.04 2.99 2.83 3h5xA1 LYS 25 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 3h5xA1 THR 26 H -0.04 0.68 0.34 -0.55 8.28 8.70 3h5xA1 THR 26 HA 0.02 0.12 0.86 -0.75 4.39 4.64 3h5xA1 THR 26 HB -0.01 0.11 -0.11 -0.04 4.32 4.27 3h5xA1 THR 26 HG23 -0.07 0.07 -0.08 -0.04 1.22 1.10 3h5xA1 LYS 27 H -0.08 0.12 0.11 -0.55 8.42 8.01 3h5xA1 LYS 27 HA 0.14 0.30 0.52 -0.75 4.32 4.52 3h5xA1 LYS 27 HB2 -0.11 0.12 0.14 -0.04 1.87 1.98 3h5xA1 LYS 27 HB3 -0.08 -0.06 0.03 -0.04 1.79 1.63 3h5xA1 LYS 27 HG2 -0.53 -0.08 0.03 -0.04 1.46 0.84 3h5xA1 LYS 27 HG3 -1.05 0.01 -0.21 -0.04 1.46 0.16 3h5xA1 LYS 27 HD2 -0.25 -0.01 -0.02 -0.04 1.69 1.37 3h5xA1 LYS 27 HD3 -0.14 -0.03 0.01 -0.04 1.68 1.48 3h5xA1 LYS 27 HE2 -0.10 0.07 0.02 -0.04 2.99 2.94 3h5xA1 LYS 27 HE3 -0.32 -0.04 -0.03 -0.04 2.99 2.56 3h5xA1 PHE 28 H 0.13 -0.05 -0.19 -0.55 8.34 7.68 3h5xA1 PHE 28 HA 0.34 0.28 0.73 -0.75 4.62 5.21 3h5xA1 PHE 28 HB2 -0.17 -0.06 0.01 -0.04 3.15 2.88 3h5xA1 PHE 28 HB3 -0.09 0.09 -0.10 -0.04 3.06 2.92 3h5xA1 PHE 28 HD2 -0.00 0.05 -0.17 -0.04 7.28 7.11 3h5xA1 PHE 28 HE2 -0.01 0.03 -0.27 -0.04 7.38 7.09 3h5xA1 PHE 28 HZ -0.00 0.00 -0.04 -0.04 7.32 7.23 3h5xA1 TRP 29 H 0.80 0.72 0.35 -0.55 7.97 9.29 3h5xA1 TRP 29 HA 0.51 0.24 0.88 -0.75 4.62 5.49 3h5xA1 TRP 29 HB2 0.14 -0.08 -0.07 -0.04 3.23 3.18 3h5xA1 TRP 29 HB3 0.12 0.13 -0.09 -0.04 3.23 3.34 3h5xA1 TRP 29 HD1 -0.01 0.10 -0.41 -0.04 7.22 6.86 3h5xA1 TRP 29 HE1 -0.24 0.48 -0.27 -0.04 10.20 10.12 3h5xA1 TRP 29 HE3 0.00 0.11 -0.68 -0.04 7.59 6.98 3h5xA1 TRP 29 HZ2 -0.21 0.00 -0.26 -0.04 7.44 6.94 3h5xA1 TRP 29 HZ3 0.01 -0.03 -0.15 -0.04 7.13 6.92 3h5xA1 TRP 29 HH2 -0.04 -0.09 -0.09 -0.04 7.19 6.93 3h5xA1 ARG 30 H 0.38 0.51 0.17 -0.55 8.46 8.97 3h5xA1 ARG 30 HA -0.42 0.15 0.71 -0.75 4.34 4.02 3h5xA1 ARG 30 HB2 0.02 0.06 0.04 -0.04 1.90 1.98 3h5xA1 ARG 30 HB3 -0.16 0.11 0.15 -0.04 1.80 1.86 3h5xA1 ARG 30 HG2 -0.30 0.04 0.00 -0.04 1.67 1.37 3h5xA1 ARG 30 HG3 -0.20 -0.06 0.06 -0.04 1.67 1.43 3h5xA1 ARG 30 HD2 -2.73 -0.02 0.01 -0.04 3.22 0.45 3h5xA1 ARG 30 HD3 -0.84 -0.12 -0.01 -0.04 3.22 2.22 3h5xA1 SER 31 H -0.11 0.56 0.19 -0.55 8.46 8.55 3h5xA1 SER 31 HA 0.07 0.29 0.66 -0.75 4.49 4.75 3h5xA1 SER 31 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 3h5xA1 SER 31 HB3 0.04 -0.02 -0.19 -0.04 3.93 3.73 3h5xA1 SER 32 H -0.05 0.28 -0.08 -0.55 8.46 8.06 3h5xA1 SER 32 HA 0.01 0.06 0.29 -0.75 4.49 4.10 3h5xA1 SER 32 HB2 -0.01 -0.11 0.19 -0.04 3.95 3.98 3h5xA1 SER 32 HB3 -0.02 0.23 -0.16 -0.04 3.93 3.94 3h5xA1 THR 33 H 0.00 0.10 0.10 -0.55 8.28 7.94 3h5xA1 THR 33 HA -0.01 0.29 0.90 -0.75 4.39 4.82 3h5xA1 THR 33 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 3h5xA1 THR 33 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 3h5xA1 ALA 34 H -0.00 -0.02 -0.16 -0.55 8.40 7.67 3h5xA1 ALA 34 HA 0.00 0.04 0.51 -0.75 4.34 4.14 3h5xA1 ALA 34 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 3h5xA1 PRO 35 HA -0.03 0.03 0.37 -0.51 4.44 4.31 3h5xA1 PRO 35 HB2 -0.02 0.01 -0.09 -0.04 2.28 2.13 3h5xA1 PRO 35 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 3h5xA1 PRO 35 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.03 3h5xA1 PRO 35 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3h5xA1 PRO 35 HD2 0.01 0.07 0.15 -0.04 3.68 3.88 3h5xA1 PRO 35 HD3 0.00 0.10 0.23 -0.04 3.65 3.94 3h5xA1 LEU 36 H -0.06 0.07 0.11 -0.55 8.37 7.94 3h5xA1 LEU 36 HA -0.31 0.16 0.61 -0.75 4.35 4.05 3h5xA1 LEU 36 HB2 -0.04 -0.10 0.10 -0.04 1.64 1.56 3h5xA1 LEU 36 HB3 -0.09 0.08 -0.11 -0.04 1.64 1.48 3h5xA1 LEU 36 HG -0.14 0.02 0.02 -0.04 1.64 1.49 3h5xA1 LEU 36 HD13 0.22 -0.00 -0.07 -0.04 0.93 1.03 3h5xA1 LEU 36 HD23 -0.34 0.02 -0.02 -0.04 0.89 0.50 3h5xA1 PRO 37 HA -0.08 0.07 0.43 -0.51 4.44 4.35 3h5xA1 PRO 37 HB2 -0.15 -0.04 -0.05 -0.04 2.28 2.00 3h5xA1 PRO 37 HB3 -0.07 0.01 0.05 -0.04 2.02 1.97 3h5xA1 PRO 37 HG2 -0.38 0.00 0.03 -0.04 2.03 1.63 3h5xA1 PRO 37 HG3 -0.12 0.05 0.04 -0.04 2.03 1.96 3h5xA1 PRO 37 HD2 -1.02 0.04 0.16 -0.04 3.68 2.81 3h5xA1 PRO 37 HD3 -0.61 0.34 0.23 -0.04 3.65 3.56 3h5xA1 PRO 38 HA -0.01 0.02 0.40 -0.51 4.44 4.34 3h5xA1 PRO 38 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 3h5xA1 PRO 38 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3h5xA1 PRO 38 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 3h5xA1 PRO 38 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3h5xA1 PRO 38 HD2 -0.02 0.07 0.17 -0.04 3.68 3.85 3h5xA1 PRO 38 HD3 -0.04 0.17 0.22 -0.04 3.65 3.96 3h5xA1 GLY 39 H 0.03 0.14 0.15 -0.55 8.43 8.20 3h5xA1 GLY 39 HA2 0.08 -0.09 0.32 -0.51 4.01 3.80 3h5xA1 GLY 39 HA3 0.05 0.11 0.54 -0.51 4.01 4.21 3h5xA1 THR 40 H 0.03 0.48 -0.29 -0.55 8.28 7.95 3h5xA1 THR 40 HA 0.08 -0.06 0.34 -0.75 4.39 3.99 3h5xA1 THR 40 HB 0.05 -0.01 -0.01 -0.04 4.32 4.31 3h5xA1 THR 40 HG23 0.17 0.06 -0.06 -0.04 1.22 1.35 3h5xA1 TYR 41 H 0.21 0.01 0.10 -0.55 8.29 8.07 3h5xA1 TYR 41 HA 0.02 0.08 0.40 -0.75 4.56 4.30 3h5xA1 TYR 41 HB2 -0.03 -0.03 -0.06 -0.04 3.06 2.90 3h5xA1 TYR 41 HB3 -0.13 -0.06 -0.25 -0.04 2.98 2.50 3h5xA1 TYR 41 HD2 -0.03 0.13 -0.24 -0.04 7.15 6.97 3h5xA1 TYR 41 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 3h5xA1 GLU 42 H -0.04 0.48 0.25 -0.55 8.60 8.75 3h5xA1 GLU 42 HA -0.24 0.20 0.71 -0.75 4.29 4.20 3h5xA1 GLU 42 HB2 0.04 -0.05 -0.07 -0.04 2.09 1.96 3h5xA1 GLU 42 HB3 0.11 0.05 0.03 -0.04 1.99 2.14 3h5xA1 GLU 42 HG2 0.51 0.09 -0.16 -0.04 2.34 2.73 3h5xA1 GLU 42 HG3 0.25 0.07 -0.39 -0.04 2.34 2.23 3h5xA1 PRO 43 HA -0.34 0.08 0.36 -0.51 4.44 4.03 3h5xA1 PRO 43 HB2 -0.12 0.09 -0.01 -0.04 2.28 2.19 3h5xA1 PRO 43 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.87 3h5xA1 PRO 43 HG2 -0.26 0.10 0.00 -0.04 2.03 1.83 3h5xA1 PRO 43 HG3 -0.76 -0.01 -0.05 -0.04 2.03 1.16 3h5xA1 PRO 43 HD2 -0.19 0.10 0.12 -0.04 3.68 3.67 3h5xA1 PRO 43 HD3 -1.35 0.16 0.12 -0.04 3.65 2.54 3h5xA1 ALA 44 H -0.10 0.35 0.33 -0.55 8.40 8.43 3h5xA1 ALA 44 HA -0.08 0.01 0.35 -0.75 4.34 3.87 3h5xA1 ALA 44 HB3 -0.03 -0.01 0.19 -0.04 1.41 1.52 3h5xA1 TYR 45 H 0.06 0.12 0.15 -0.55 8.29 8.08 3h5xA1 TYR 45 HA -0.11 0.01 0.42 -0.75 4.56 4.13 3h5xA1 TYR 45 HB2 -0.11 0.13 0.20 -0.04 3.06 3.24 3h5xA1 TYR 45 HB3 -0.07 -0.03 0.06 -0.04 2.98 2.90 3h5xA1 TYR 45 HD2 -0.08 0.03 -0.05 -0.04 7.15 7.01 3h5xA1 TYR 45 HE2 -0.04 0.08 -0.12 -0.04 6.85 6.72 3h5xA1 LEU 46 H -0.48 0.07 0.20 -0.55 8.37 7.62 3h5xA1 LEU 46 HA -0.22 0.27 0.69 -0.75 4.35 4.33 3h5xA1 LEU 46 HB2 -0.23 -0.10 0.11 -0.04 1.64 1.38 3h5xA1 LEU 46 HB3 -0.18 0.19 0.11 -0.04 1.64 1.73 3h5xA1 LEU 46 HG -0.13 0.04 -0.09 -0.04 1.64 1.42 3h5xA1 LEU 46 HD13 -0.14 0.00 0.03 -0.04 0.93 0.79 3h5xA1 LEU 46 HD23 -0.09 -0.01 -0.43 -0.04 0.89 0.32 3h5xA1 GLY 47 H -1.82 0.07 -0.02 -0.55 8.43 6.12 3h5xA1 GLY 47 HA2 -0.42 0.08 0.22 -0.51 4.01 3.39 3h5xA1 GLY 47 HA3 -0.27 0.15 0.82 -0.51 4.01 4.20 3h5xA1 GLY 48 H -0.06 0.06 0.17 -0.55 8.43 8.05 3h5xA1 GLY 48 HA2 0.07 0.12 0.19 -0.51 4.01 3.88 3h5xA1 GLY 48 HA3 0.01 0.00 0.31 -0.51 4.01 3.81 3h5xA1 LYS 49 H -0.10 0.05 -0.46 -0.55 8.42 7.36 3h5xA1 LYS 49 HA -0.03 0.25 0.93 -0.75 4.32 4.71 3h5xA1 LYS 49 HB2 -0.06 0.01 0.02 -0.04 1.87 1.80 3h5xA1 LYS 49 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 3h5xA1 LYS 49 HG2 -0.02 0.08 -0.12 -0.04 1.46 1.37 3h5xA1 LYS 49 HG3 -0.03 -0.12 -0.15 -0.04 1.46 1.12 3h5xA1 LYS 49 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3h5xA1 LYS 49 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 3h5xA1 LYS 49 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3h5xA1 LYS 49 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 3h5xA1 ASP 50 H -0.13 0.48 -0.18 -0.55 8.40 8.02 3h5xA1 ASP 50 HA -0.12 0.16 0.50 -0.75 4.63 4.42 3h5xA1 ASP 50 HB2 -0.36 -0.09 0.18 -0.04 2.71 2.39 3h5xA1 ASP 50 HB3 -0.02 0.06 0.21 -0.04 2.70 2.91 3h5xA1 PRO 51 HA 0.00 0.10 0.35 -0.51 4.44 4.38 3h5xA1 PRO 51 HB2 0.00 -0.01 0.04 -0.04 2.28 2.26 3h5xA1 PRO 51 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 3h5xA1 PRO 51 HG2 -0.03 -0.04 0.14 -0.04 2.03 2.06 3h5xA1 PRO 51 HG3 -0.07 -0.01 0.12 -0.04 2.03 2.03 3h5xA1 PRO 51 HD2 -0.08 0.08 0.36 -0.04 3.68 4.00 3h5xA1 PRO 51 HD3 -0.07 0.25 0.33 -0.04 3.65 4.12 3h5xA1 ARG 52 H 0.02 0.01 -0.53 -0.55 8.46 7.41 3h5xA1 ARG 52 HA 0.11 0.16 0.66 -0.75 4.34 4.52 3h5xA1 ARG 52 HB2 0.04 -0.00 -0.03 -0.04 1.90 1.86 3h5xA1 ARG 52 HB3 0.26 0.01 0.03 -0.04 1.80 2.06 3h5xA1 ARG 52 HG2 0.14 0.02 -0.04 -0.04 1.67 1.74 3h5xA1 ARG 52 HG3 0.05 -0.08 -0.08 -0.04 1.67 1.52 3h5xA1 ARG 52 HD2 0.14 0.01 -0.04 -0.04 3.22 3.29 3h5xA1 ARG 52 HD3 0.11 -0.03 -0.01 -0.04 3.22 3.24 3h5xA1 VAL 53 H 0.07 0.45 -0.18 -0.55 8.24 8.04 3h5xA1 VAL 53 HA 0.11 0.16 0.89 -0.75 4.13 4.54 3h5xA1 VAL 53 HB 0.24 -0.07 0.04 -0.04 2.12 2.29 3h5xA1 VAL 53 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 3h5xA1 VAL 53 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 3h5xA1 LYS 54 H 0.06 0.18 0.08 -0.55 8.42 8.19 3h5xA1 LYS 54 HA 0.04 0.18 0.86 -0.75 4.32 4.65 3h5xA1 LYS 54 HB2 0.03 -0.01 0.13 -0.04 1.87 1.99 3h5xA1 LYS 54 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 3h5xA1 LYS 54 HG2 0.03 0.03 -0.05 -0.04 1.46 1.42 3h5xA1 LYS 54 HG3 0.04 0.02 -0.21 -0.04 1.46 1.28 3h5xA1 LYS 54 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 3h5xA1 LYS 54 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3h5xA1 LYS 54 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 3h5xA1 LYS 54 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 3h5xA1 GLY 55 H 0.04 0.24 0.19 -0.55 8.43 8.36 3h5xA1 GLY 55 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 3h5xA1 GLY 55 HA3 0.02 0.00 0.36 -0.51 4.01 3.89 3h5xA1 GLY 56 H 0.11 0.07 -0.22 -0.55 8.43 7.85 3h5xA1 GLY 56 HA2 -0.02 0.15 0.53 -0.51 4.01 4.16 3h5xA1 GLY 56 HA3 0.03 0.03 0.21 -0.51 4.01 3.77 3h5xA1 PRO 57 HA 0.03 0.06 0.45 -0.51 4.44 4.47 3h5xA1 PRO 57 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 3h5xA1 PRO 57 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 3h5xA1 PRO 57 HG2 -0.14 -0.00 -0.04 -0.04 2.03 1.81 3h5xA1 PRO 57 HG3 -0.14 0.08 0.03 -0.04 2.03 1.95 3h5xA1 PRO 57 HD2 -0.35 0.10 0.15 -0.04 3.68 3.54 3h5xA1 PRO 57 HD3 -0.12 0.18 0.15 -0.04 3.65 3.82 3h5xA1 SER 58 H 0.05 0.09 0.17 -0.55 8.46 8.23 3h5xA1 SER 58 HA 0.06 0.10 0.65 -0.75 4.49 4.55 3h5xA1 SER 58 HB2 0.03 -0.04 0.20 -0.04 3.95 4.09 3h5xA1 SER 58 HB3 0.03 0.16 0.17 -0.04 3.93 4.25 3h5xA1 LEU 59 H 0.02 0.18 0.18 -0.55 8.37 8.20 3h5xA1 LEU 59 HA 0.08 0.16 0.44 -0.75 4.35 4.28 3h5xA1 LEU 59 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.62 3h5xA1 LEU 59 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.62 3h5xA1 LEU 59 HG -0.07 -0.18 -0.00 -0.04 1.64 1.35 3h5xA1 LEU 59 HD13 -0.08 0.07 -0.18 -0.04 0.93 0.71 3h5xA1 LEU 59 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.61 3h5xA1 GLN 60 H 0.03 0.05 -0.11 -0.55 8.47 7.89 3h5xA1 GLN 60 HA 0.04 0.16 0.52 -0.75 4.36 4.33 3h5xA1 GLN 60 HB2 0.05 -0.06 0.07 -0.04 2.15 2.17 3h5xA1 GLN 60 HB3 0.10 0.07 -0.00 -0.04 2.02 2.15 3h5xA1 GLN 60 HG2 0.02 0.05 0.05 -0.04 2.40 2.49 3h5xA1 GLN 60 HG3 0.02 0.09 0.07 -0.04 2.39 2.53 3h5xA1 GLN 60 HE21 -0.02 0.04 0.05 -0.04 6.97 6.99 3h5xA1 GLN 60 HE22 -0.02 0.06 0.04 -0.04 7.69 7.72 3h5xA1 GLN 61 H 0.04 0.03 -0.30 -0.55 8.47 7.70 3h5xA1 GLN 61 HA 0.01 0.09 0.50 -0.75 4.36 4.20 3h5xA1 GLN 61 HB2 0.02 -0.03 0.10 -0.04 2.15 2.19 3h5xA1 GLN 61 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 3h5xA1 GLN 61 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.36 3h5xA1 GLN 61 HG3 -0.01 0.06 -0.26 -0.04 2.39 2.13 3h5xA1 GLN 61 HE21 -0.04 0.03 0.00 -0.04 6.97 6.92 3h5xA1 GLN 61 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 3h5xA1 VAL 62 H 0.04 0.41 -0.19 -0.55 8.24 7.95 3h5xA1 VAL 62 HA 0.00 0.08 0.43 -0.75 4.13 3.89 3h5xA1 VAL 62 HB 0.06 0.05 0.08 -0.04 2.12 2.27 3h5xA1 VAL 62 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 3h5xA1 VAL 62 HG23 0.09 0.06 -0.10 -0.04 0.95 0.96 3h5xA1 MET 63 H 0.02 0.49 -0.26 -0.55 8.47 8.18 3h5xA1 MET 63 HA -0.01 0.05 0.42 -0.75 4.52 4.22 3h5xA1 MET 63 HB2 -0.01 0.02 0.04 -0.04 2.15 2.15 3h5xA1 MET 63 HB3 0.02 0.07 0.12 -0.04 2.03 2.20 3h5xA1 MET 63 HG2 -0.05 -0.00 -0.19 -0.04 2.63 2.35 3h5xA1 MET 63 HG3 -0.10 -0.01 -0.02 -0.04 2.56 2.39 3h5xA1 MET 63 HE3 -0.08 0.05 -0.34 -0.04 2.10 1.69 3h5xA1 ARG 64 H 0.01 0.48 -0.11 -0.55 8.46 8.28 3h5xA1 ARG 64 HA -0.07 0.01 0.48 -0.75 4.34 4.01 3h5xA1 ARG 64 HB2 -0.05 0.11 0.21 -0.04 1.90 2.13 3h5xA1 ARG 64 HB3 -0.13 -0.02 -0.02 -0.04 1.80 1.59 3h5xA1 ARG 64 HG2 -0.36 -0.03 0.03 -0.04 1.67 1.27 3h5xA1 ARG 64 HG3 0.00 0.13 0.06 -0.04 1.67 1.82 3h5xA1 ARG 64 HD2 -0.32 -0.02 0.01 -0.04 3.22 2.85 3h5xA1 ARG 64 HD3 -0.45 -0.03 -0.01 -0.04 3.22 2.69 3h5xA1 ASP 65 H -0.02 0.52 -0.21 -0.55 8.40 8.15 3h5xA1 ASP 65 HA -0.02 -0.01 0.43 -0.75 4.63 4.28 3h5xA1 ASP 65 HB2 -0.01 0.20 0.17 -0.04 2.71 3.03 3h5xA1 ASP 65 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 3h5xA1 GLN 66 H 0.01 0.32 -0.35 -0.55 8.47 7.90 3h5xA1 GLN 66 HA 0.07 0.05 0.58 -0.75 4.36 4.31 3h5xA1 GLN 66 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 3h5xA1 GLN 66 HB3 0.09 -0.13 0.13 -0.04 2.02 2.07 3h5xA1 GLN 66 HG2 0.01 0.28 0.12 -0.04 2.40 2.77 3h5xA1 GLN 66 HG3 0.03 0.05 0.12 -0.04 2.39 2.54 3h5xA1 GLN 66 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 3h5xA1 GLN 66 HE22 0.01 0.10 0.06 -0.04 7.69 7.81 3h5xA1 LEU 67 H 0.01 0.43 -0.03 -0.55 8.37 8.24 3h5xA1 LEU 67 HA 0.14 0.04 0.57 -0.75 4.35 4.36 3h5xA1 LEU 67 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 3h5xA1 LEU 67 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 3h5xA1 LEU 67 HG -0.13 0.03 -0.04 -0.04 1.64 1.46 3h5xA1 LEU 67 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.71 3h5xA1 LEU 67 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.38 3h5xA1 LYS 68 H 0.03 0.40 -0.13 -0.55 8.42 8.17 3h5xA1 LYS 68 HA 0.03 0.11 0.31 -0.75 4.32 4.01 3h5xA1 LYS 68 HB2 0.00 0.13 0.13 -0.04 1.87 2.08 3h5xA1 LYS 68 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 3h5xA1 LYS 68 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.34 3h5xA1 LYS 68 HG3 -0.06 0.06 0.08 -0.04 1.46 1.50 3h5xA1 LYS 68 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.60 3h5xA1 LYS 68 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3h5xA1 LYS 68 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.83 3h5xA1 LYS 68 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.83 3h5xA1 PRO 69 HA -0.02 0.03 0.45 -0.51 4.44 4.39 3h5xA1 PRO 69 HB2 -0.11 0.01 0.00 -0.04 2.28 2.14 3h5xA1 PRO 69 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 3h5xA1 PRO 69 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 3h5xA1 PRO 69 HG3 -0.00 -0.03 0.04 -0.04 2.03 2.00 3h5xA1 PRO 69 HD2 0.12 0.25 -0.46 -0.04 3.68 3.56 3h5xA1 PRO 69 HD3 0.04 0.12 0.04 -0.04 3.65 3.81 3h5xA1 PHE 70 H 0.35 0.42 -0.34 -0.55 8.34 8.22 3h5xA1 PHE 70 HA 0.00 0.19 0.49 -0.75 4.62 4.54 3h5xA1 PHE 70 HB2 0.13 0.18 0.12 -0.04 3.15 3.54 3h5xA1 PHE 70 HB3 0.12 -0.03 0.03 -0.04 3.06 3.14 3h5xA1 PHE 70 HD2 0.05 0.24 0.07 -0.04 7.28 7.61 3h5xA1 PHE 70 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.19 3h5xA1 PHE 70 HZ 0.19 -0.13 -0.06 -0.04 7.32 7.28 3h5xA1 THR 71 H 0.11 0.43 -0.25 -0.55 8.28 8.01 3h5xA1 THR 71 HA 0.07 0.11 0.93 -0.75 4.39 4.75 3h5xA1 THR 71 HB 0.04 -0.02 0.12 -0.04 4.32 4.41 3h5xA1 THR 71 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.09 3h5xA1 GLU 72 H 0.01 0.19 -0.14 -0.55 8.60 8.10 3h5xA1 GLU 72 HA -0.01 -0.00 0.55 -0.75 4.29 4.08 3h5xA1 GLU 72 HB2 -0.04 0.15 0.11 -0.04 2.09 2.26 3h5xA1 GLU 72 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 3h5xA1 GLU 72 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 3h5xA1 GLU 72 HG3 -0.00 0.22 -0.00 -0.04 2.34 2.52 3h5xA1 PRO 73 HA -0.03 -0.01 0.43 -0.51 4.44 4.33 3h5xA1 PRO 73 HB2 -0.03 0.03 0.02 -0.04 2.28 2.27 3h5xA1 PRO 73 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 3h5xA1 PRO 73 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 3h5xA1 PRO 73 HG3 -0.02 0.01 0.09 -0.04 2.03 2.08 3h5xA1 PRO 73 HD2 -0.02 0.06 0.20 -0.04 3.68 3.87 3h5xA1 PRO 73 HD3 -0.02 0.10 0.21 -0.04 3.65 3.91 3h5xA1 ARG 74 H -0.04 -0.02 0.19 -0.55 8.46 8.04 3h5xA1 ARG 74 HA -0.08 0.17 0.62 -0.75 4.34 4.29 3h5xA1 ARG 74 HB2 -0.05 -0.06 0.11 -0.04 1.90 1.86 3h5xA1 ARG 74 HB3 -0.08 0.03 0.11 -0.04 1.80 1.82 3h5xA1 ARG 74 HG2 -0.05 -0.01 0.10 -0.04 1.67 1.68 3h5xA1 ARG 74 HG3 -0.06 -0.16 0.10 -0.04 1.67 1.50 3h5xA1 ARG 74 HD2 -0.09 -0.16 0.11 -0.04 3.22 3.03 3h5xA1 ARG 74 HD3 -0.12 0.06 -0.02 -0.04 3.22 3.10 3h5xA1 GLY 75 H -0.08 0.16 0.08 -0.55 8.43 8.05 3h5xA1 GLY 75 HA2 -0.02 0.05 0.56 -0.51 4.01 4.08 3h5xA1 GLY 75 HA3 -0.02 0.05 -0.12 -0.51 4.01 3.41 3h5xA1 LYS 76 H 0.03 0.56 0.26 -0.55 8.42 8.72 3h5xA1 LYS 76 HA -0.00 0.07 0.59 -0.75 4.32 4.22 3h5xA1 LYS 76 HB2 0.08 0.03 0.06 -0.04 1.87 2.00 3h5xA1 LYS 76 HB3 0.05 0.03 -0.03 -0.04 1.79 1.80 3h5xA1 LYS 76 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 3h5xA1 LYS 76 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 3h5xA1 LYS 76 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 3h5xA1 LYS 76 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 3h5xA1 LYS 76 HE2 0.04 0.14 -0.02 -0.04 2.99 3.10 3h5xA1 LYS 76 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 3h5xA1 PRO 77 HA -0.14 0.08 0.52 -0.51 4.44 4.39 3h5xA1 PRO 77 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.18 3h5xA1 PRO 77 HB3 -0.08 -0.06 0.10 -0.04 2.02 1.94 3h5xA1 PRO 77 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 3h5xA1 PRO 77 HG3 -0.05 0.03 0.10 -0.04 2.03 2.07 3h5xA1 PRO 77 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 3h5xA1 PRO 77 HD3 -0.02 0.24 0.25 -0.04 3.65 4.07 3h5xA1 PRO 78 HA -0.08 0.06 0.50 -0.51 4.44 4.41 3h5xA1 PRO 78 HB2 -0.20 -0.06 -0.08 -0.04 2.28 1.91 3h5xA1 PRO 78 HB3 -0.30 0.00 0.03 -0.04 2.02 1.71 3h5xA1 PRO 78 HG2 -0.44 -0.01 0.04 -0.04 2.03 1.58 3h5xA1 PRO 78 HG3 -1.41 0.11 0.07 -0.04 2.03 0.76 3h5xA1 PRO 78 HD2 -0.25 -0.01 0.17 -0.04 3.68 3.55 3h5xA1 PRO 78 HD3 -0.42 0.27 0.22 -0.04 3.65 3.68 3h5xA1 LYS 79 H 0.06 0.12 0.12 -0.55 8.42 8.17 3h5xA1 LYS 79 HA 0.01 0.17 0.42 -0.75 4.32 4.16 3h5xA1 LYS 79 HB2 0.05 0.12 0.17 -0.04 1.87 2.16 3h5xA1 LYS 79 HB3 0.03 -0.11 0.16 -0.04 1.79 1.83 3h5xA1 LYS 79 HG2 0.01 -0.26 -0.07 -0.04 1.46 1.10 3h5xA1 LYS 79 HG3 0.01 0.10 0.07 -0.04 1.46 1.60 3h5xA1 LYS 79 HD2 0.03 0.09 0.04 -0.04 1.69 1.80 3h5xA1 LYS 79 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3h5xA1 LYS 79 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.89 3h5xA1 LYS 79 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 3h5xA1 PRO 80 HA -0.03 0.11 0.35 -0.51 4.44 4.36 3h5xA1 PRO 80 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 3h5xA1 PRO 80 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 3h5xA1 PRO 80 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 3h5xA1 PRO 80 HG3 -0.02 0.11 0.11 -0.04 2.03 2.18 3h5xA1 PRO 80 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 3h5xA1 PRO 80 HD3 -0.02 0.33 0.18 -0.04 3.65 4.11 3h5xA1 SER 81 H -0.00 0.13 -0.18 -0.55 8.46 7.86 3h5xA1 SER 81 HA -0.01 0.10 0.45 -0.75 4.49 4.29 3h5xA1 SER 81 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 3h5xA1 SER 81 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 3h5xA1 VAL 82 H 0.01 0.20 -0.21 -0.55 8.24 7.69 3h5xA1 VAL 82 HA 0.02 0.06 0.64 -0.75 4.13 4.09 3h5xA1 VAL 82 HB 0.03 0.10 0.10 -0.04 2.12 2.31 3h5xA1 VAL 82 HG13 0.05 0.02 -0.02 -0.04 0.97 0.98 3h5xA1 VAL 82 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 3h5xA1 LEU 83 H -0.02 0.58 -0.14 -0.55 8.37 8.25 3h5xA1 LEU 83 HA -0.04 0.04 0.40 -0.75 4.35 3.99 3h5xA1 LEU 83 HB2 -0.08 0.03 -0.08 -0.04 1.64 1.48 3h5xA1 LEU 83 HB3 -0.05 0.09 0.02 -0.04 1.64 1.66 3h5xA1 LEU 83 HG -0.05 -0.02 -0.16 -0.04 1.64 1.36 3h5xA1 LEU 83 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 3h5xA1 LEU 83 HD23 -0.08 0.02 -0.09 -0.04 0.89 0.71 3h5xA1 GLU 84 H -0.02 0.55 -0.16 -0.55 8.60 8.43 3h5xA1 GLU 84 HA -0.03 0.04 0.51 -0.75 4.29 4.06 3h5xA1 GLU 84 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 3h5xA1 GLU 84 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 3h5xA1 GLU 84 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.25 3h5xA1 GLU 84 HG3 -0.01 -0.02 -0.25 -0.04 2.34 2.02 3h5xA1 ALA 85 H -0.01 0.47 -0.20 -0.55 8.40 8.11 3h5xA1 ALA 85 HA -0.01 0.01 0.50 -0.75 4.34 4.09 3h5xA1 ALA 85 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 3h5xA1 ALA 86 H -0.01 0.68 -0.13 -0.55 8.40 8.39 3h5xA1 ALA 86 HA -0.01 -0.03 0.48 -0.75 4.34 4.02 3h5xA1 ALA 86 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3h5xA1 LYS 87 H -0.06 0.61 -0.13 -0.55 8.42 8.29 3h5xA1 LYS 87 HA -0.13 0.01 0.44 -0.75 4.32 3.88 3h5xA1 LYS 87 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 3h5xA1 LYS 87 HB3 -0.04 0.14 0.20 -0.04 1.79 2.04 3h5xA1 LYS 87 HG2 -0.04 -0.02 -0.23 -0.04 1.46 1.12 3h5xA1 LYS 87 HG3 -0.05 -0.01 0.00 -0.04 1.46 1.37 3h5xA1 LYS 87 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 3h5xA1 LYS 87 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 3h5xA1 LYS 87 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.84 3h5xA1 LYS 87 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.82 3h5xA1 LYS 88 H -0.04 0.54 -0.08 -0.55 8.42 8.29 3h5xA1 LYS 88 HA -0.02 0.01 0.39 -0.75 4.32 3.95 3h5xA1 LYS 88 HB2 -0.01 0.09 0.15 -0.04 1.87 2.05 3h5xA1 LYS 88 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.70 3h5xA1 LYS 88 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3h5xA1 LYS 88 HG3 -0.02 0.11 0.07 -0.04 1.46 1.58 3h5xA1 LYS 88 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3h5xA1 LYS 88 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3h5xA1 LYS 88 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3h5xA1 LYS 88 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 3h5xA1 THR 89 H -0.05 0.47 -0.33 -0.55 8.28 7.83 3h5xA1 THR 89 HA -0.00 -0.01 0.40 -0.75 4.39 4.03 3h5xA1 THR 89 HB -0.04 0.17 0.13 -0.04 4.32 4.54 3h5xA1 THR 89 HG23 0.08 0.01 -0.16 -0.04 1.22 1.11 3h5xA1 ILE 90 H -0.23 0.53 -0.12 -0.55 8.25 7.87 3h5xA1 ILE 90 HA -0.58 0.01 0.40 -0.75 4.18 3.25 3h5xA1 ILE 90 HB -0.43 0.10 0.16 -0.04 1.89 1.68 3h5xA1 ILE 90 HG12 -2.67 -0.03 -0.03 -0.04 1.49 -1.29 3h5xA1 ILE 90 HG13 -0.74 0.13 0.02 -0.04 1.21 0.58 3h5xA1 ILE 90 HG23 -0.82 -0.02 -0.10 -0.04 0.93 -0.04 3h5xA1 ILE 90 HD13 -0.66 -0.03 -0.15 -0.04 0.88 0.00 3h5xA1 ILE 91 H -0.08 0.59 -0.07 -0.55 8.25 8.13 3h5xA1 ILE 91 HA 0.24 0.01 0.42 -0.75 4.18 4.10 3h5xA1 ILE 91 HB 0.03 0.07 0.14 -0.04 1.89 2.09 3h5xA1 ILE 91 HG12 0.19 -0.00 0.02 -0.04 1.49 1.65 3h5xA1 ILE 91 HG13 0.03 0.06 0.04 -0.04 1.21 1.30 3h5xA1 ILE 91 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.89 3h5xA1 ILE 91 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 3h5xA1 ASN 92 H 0.01 0.56 -0.20 -0.55 8.53 8.36 3h5xA1 ASN 92 HA 0.06 -0.01 0.44 -0.75 4.76 4.50 3h5xA1 ASN 92 HB2 0.02 0.12 0.19 -0.04 2.88 3.17 3h5xA1 ASN 92 HB3 0.03 -0.05 0.01 -0.04 2.79 2.74 3h5xA1 ASN 92 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.85 3h5xA1 ASN 92 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.63 3h5xA1 VAL 93 H 0.03 0.55 -0.04 -0.55 8.24 8.23 3h5xA1 VAL 93 HA 0.07 0.02 0.45 -0.75 4.13 3.92 3h5xA1 VAL 93 HB 0.23 0.06 0.18 -0.04 2.12 2.55 3h5xA1 VAL 93 HG13 0.28 -0.01 -0.08 -0.04 0.97 1.12 3h5xA1 VAL 93 HG23 0.26 0.05 0.04 -0.04 0.95 1.26 3h5xA1 LEU 94 H -0.04 0.61 -0.08 -0.55 8.37 8.32 3h5xA1 LEU 94 HA -0.12 -0.01 0.41 -0.75 4.35 3.88 3h5xA1 LEU 94 HB2 -0.55 0.09 0.14 -0.04 1.64 1.27 3h5xA1 LEU 94 HB3 -0.93 -0.03 -0.01 -0.04 1.64 0.63 3h5xA1 LEU 94 HG -0.11 0.15 0.05 -0.04 1.64 1.69 3h5xA1 LEU 94 HD13 -0.31 -0.03 -0.08 -0.04 0.93 0.46 3h5xA1 LEU 94 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3h5xA1 GLU 95 H 0.08 0.70 -0.04 -0.55 8.60 8.79 3h5xA1 GLU 95 HA 0.20 0.02 0.39 -0.75 4.29 4.15 3h5xA1 GLU 95 HB2 0.12 0.08 0.17 -0.04 2.09 2.42 3h5xA1 GLU 95 HB3 0.10 -0.06 -0.03 -0.04 1.99 1.95 3h5xA1 GLU 95 HG2 0.24 -0.02 0.03 -0.04 2.34 2.54 3h5xA1 GLU 95 HG3 0.49 0.05 0.04 -0.04 2.34 2.88 3h5xA1 GLN 96 H 0.02 0.43 -0.33 -0.55 8.47 8.04 3h5xA1 GLN 96 HA 0.01 0.02 0.55 -0.75 4.36 4.18 3h5xA1 GLN 96 HB2 0.01 0.15 0.11 -0.04 2.15 2.38 3h5xA1 GLN 96 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 3h5xA1 GLN 96 HG2 0.02 -0.10 0.01 -0.04 2.40 2.29 3h5xA1 GLN 96 HG3 0.03 0.10 0.06 -0.04 2.39 2.54 3h5xA1 GLN 96 HE21 0.03 -0.08 -0.05 -0.04 6.97 6.83 3h5xA1 GLN 96 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.61 3h5xA1 THR 97 H -0.07 0.33 -0.35 -0.55 8.28 7.64 3h5xA1 THR 97 HA -0.11 0.12 0.84 -0.75 4.39 4.48 3h5xA1 THR 97 HB -0.14 -0.03 0.14 -0.04 4.32 4.25 3h5xA1 THR 97 HG23 -0.25 -0.04 -0.12 -0.04 1.22 0.77 3h5xA1 ILE 98 H -0.18 0.53 0.22 -0.55 8.25 8.27 3h5xA1 ILE 98 HA -0.55 0.10 0.53 -0.75 4.18 3.51 3h5xA1 ILE 98 HB -0.05 -0.07 0.08 -0.04 1.89 1.81 3h5xA1 ILE 98 HG12 -0.23 0.18 -0.00 -0.04 1.49 1.39 3h5xA1 ILE 98 HG13 -0.03 0.07 -0.38 -0.04 1.21 0.83 3h5xA1 ILE 98 HG23 -0.18 -0.01 -0.03 -0.04 0.93 0.67 3h5xA1 ILE 98 HD13 -0.20 -0.03 -0.05 -0.04 0.88 0.56 3h5xA1 ASP 99 H 0.05 0.07 0.14 -0.55 8.40 8.11 3h5xA1 ASP 99 HA 0.05 0.21 0.76 -0.75 4.63 4.89 3h5xA1 ASP 99 HB2 0.10 -0.05 0.01 -0.04 2.71 2.74 3h5xA1 ASP 99 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 3h5xA1 PRO 100 HA 0.09 0.17 0.47 -0.51 4.44 4.67 3h5xA1 PRO 100 HB2 0.07 -0.06 0.07 -0.04 2.28 2.31 3h5xA1 PRO 100 HB3 0.06 0.05 0.07 -0.04 2.02 2.17 3h5xA1 PRO 100 HG2 0.05 -0.03 0.09 -0.04 2.03 2.10 3h5xA1 PRO 100 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 3h5xA1 PRO 100 HD2 0.06 0.04 0.19 -0.04 3.68 3.93 3h5xA1 PRO 100 HD3 0.06 0.18 0.21 -0.04 3.65 4.06 3h5xA1 PRO 101 HA 0.10 0.06 0.47 -0.51 4.44 4.55 3h5xA1 PRO 101 HB2 0.05 -0.13 -0.29 -0.04 2.28 1.87 3h5xA1 PRO 101 HB3 0.07 0.07 -0.18 -0.04 2.02 1.94 3h5xA1 PRO 101 HG2 0.08 -0.13 -0.06 -0.04 2.03 1.88 3h5xA1 PRO 101 HG3 0.10 0.24 0.10 -0.04 2.03 2.43 3h5xA1 PRO 101 HD2 0.10 0.07 0.14 -0.04 3.68 3.94 3h5xA1 PRO 101 HD3 0.12 0.29 0.24 -0.04 3.65 4.27 3h5xA1 ASP 102 H 0.14 0.09 0.15 -0.55 8.40 8.24 3h5xA1 ASP 102 HA 0.13 0.06 0.51 -0.75 4.63 4.57 3h5xA1 ASP 102 HB2 0.31 -0.07 0.08 -0.04 2.71 2.99 3h5xA1 ASP 102 HB3 0.21 0.09 0.07 -0.04 2.70 3.03 3h5xA1 LYS 103 H 0.14 0.10 0.18 -0.55 8.42 8.29 3h5xA1 LYS 103 HA 0.16 0.11 0.71 -0.75 4.32 4.55 3h5xA1 LYS 103 HB2 0.13 -0.06 0.07 -0.04 1.87 1.98 3h5xA1 LYS 103 HB3 0.16 0.01 -0.02 -0.04 1.79 1.89 3h5xA1 LYS 103 HG2 0.11 0.04 0.01 -0.04 1.46 1.58 3h5xA1 LYS 103 HG3 0.10 0.05 0.07 -0.04 1.46 1.64 3h5xA1 LYS 103 HD2 0.09 -0.05 0.01 -0.04 1.69 1.70 3h5xA1 LYS 103 HD3 0.11 -0.02 -0.01 -0.04 1.68 1.72 3h5xA1 LYS 103 HE2 0.09 0.10 -0.01 -0.04 2.99 3.13 3h5xA1 LYS 103 HE3 0.08 0.02 0.02 -0.04 2.99 3.07 3h5xA1 TRP 104 H 0.28 0.30 0.18 -0.55 7.97 8.18 3h5xA1 TRP 104 HA 0.02 0.11 0.87 -0.75 4.62 4.87 3h5xA1 TRP 104 HB2 -0.03 0.10 0.19 -0.04 3.23 3.44 3h5xA1 TRP 104 HB3 -0.02 -0.01 -0.09 -0.04 3.23 3.07 3h5xA1 TRP 104 HD1 0.03 0.11 -0.71 -0.04 7.22 6.60 3h5xA1 TRP 104 HE1 0.03 0.03 -0.17 -0.04 10.20 10.05 3h5xA1 TRP 104 HE3 -0.02 -0.04 -0.18 -0.04 7.59 7.30 3h5xA1 TRP 104 HZ2 0.02 0.04 -0.10 -0.04 7.44 7.36 3h5xA1 TRP 104 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 3h5xA1 TRP 104 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 3h5xA1 SER 105 H 0.07 0.10 0.09 -0.55 8.46 8.18 3h5xA1 SER 105 HA 0.15 0.21 0.53 -0.75 4.49 4.63 3h5xA1 SER 105 HB2 0.11 -0.03 0.18 -0.04 3.95 4.17 3h5xA1 SER 105 HB3 0.07 0.14 0.10 -0.04 3.93 4.21 3h5xA1 PHE 106 H 0.26 0.19 0.17 -0.55 8.34 8.41 3h5xA1 PHE 106 HA 0.06 0.15 0.48 -0.75 4.62 4.55 3h5xA1 PHE 106 HB2 0.07 0.08 0.15 -0.04 3.15 3.41 3h5xA1 PHE 106 HB3 0.06 -0.04 0.15 -0.04 3.06 3.20 3h5xA1 PHE 106 HD2 0.07 0.01 0.02 -0.04 7.28 7.33 3h5xA1 PHE 106 HE2 0.11 0.03 -0.03 -0.04 7.38 7.45 3h5xA1 PHE 106 HZ 0.17 -0.06 -0.17 -0.04 7.32 7.22 3h5xA1 ALA 107 H 0.09 0.07 -0.07 -0.55 8.40 7.94 3h5xA1 ALA 107 HA -0.19 0.15 0.44 -0.75 4.34 3.98 3h5xA1 ALA 107 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3h5xA1 GLN 108 H -0.06 -0.02 -0.27 -0.55 8.47 7.58 3h5xA1 GLN 108 HA -0.23 0.11 0.42 -0.75 4.36 3.90 3h5xA1 GLN 108 HB2 -0.16 -0.09 0.10 -0.04 2.15 1.97 3h5xA1 GLN 108 HB3 -0.73 0.09 -0.03 -0.04 2.02 1.32 3h5xA1 GLN 108 HG2 -0.31 0.09 0.03 -0.04 2.40 2.17 3h5xA1 GLN 108 HG3 -0.15 -0.07 0.03 -0.04 2.39 2.15 3h5xA1 GLN 108 HE21 -0.07 0.08 0.05 -0.04 6.97 6.98 3h5xA1 GLN 108 HE22 -0.16 0.02 0.02 -0.04 7.69 7.53 3h5xA1 ALA 109 H 0.01 0.51 -0.28 -0.55 8.40 8.09 3h5xA1 ALA 109 HA 0.27 0.02 0.32 -0.75 4.34 4.19 3h5xA1 ALA 109 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 3h5xA1 CYS 110 H -0.15 0.55 -0.10 -0.55 8.50 8.25 3h5xA1 CYS 110 HA 0.05 -0.01 0.38 -0.75 4.58 4.25 3h5xA1 CYS 110 HB2 -0.16 0.13 0.14 -0.04 2.97 3.04 3h5xA1 CYS 110 HB3 -0.08 -0.08 -0.05 -0.04 2.97 2.72 3h5xA1 ALA 111 H -0.08 0.49 -0.21 -0.55 8.40 8.06 3h5xA1 ALA 111 HA -0.12 -0.00 0.29 -0.75 4.34 3.75 3h5xA1 ALA 111 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 3h5xA1 SER 112 H -0.12 0.35 -0.41 -0.55 8.46 7.73 3h5xA1 SER 112 HA -0.08 0.00 0.30 -0.75 4.49 3.96 3h5xA1 SER 112 HB2 0.16 -0.10 0.06 -0.04 3.95 4.02 3h5xA1 SER 112 HB3 -0.19 0.07 0.09 -0.04 3.93 3.85 3h5xA1 LEU 113 H -0.10 0.31 -0.40 -0.55 8.37 7.63 3h5xA1 LEU 113 HA 0.01 -0.03 0.33 -0.75 4.35 3.91 3h5xA1 LEU 113 HB2 -0.05 0.07 -0.04 -0.04 1.64 1.59 3h5xA1 LEU 113 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 3h5xA1 LEU 113 HG 0.05 0.26 0.04 -0.04 1.64 1.95 3h5xA1 LEU 113 HD13 0.13 -0.04 -0.08 -0.04 0.93 0.90 3h5xA1 LEU 113 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 3h5xA1 ASP 114 H -0.01 0.08 0.13 -0.55 8.40 8.06 3h5xA1 ASP 114 HA -0.06 0.12 0.59 -0.75 4.63 4.51 3h5xA1 ASP 114 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 3h5xA1 ASP 114 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 3h5xA1 LYS 115 H -0.14 0.25 0.17 -0.55 8.42 8.15 3h5xA1 LYS 115 HA -0.10 0.15 0.53 -0.75 4.32 4.14 3h5xA1 LYS 115 HB2 -0.16 0.03 0.02 -0.04 1.87 1.71 3h5xA1 LYS 115 HB3 -0.21 -0.09 -0.02 -0.04 1.79 1.44 3h5xA1 LYS 115 HG2 -0.47 0.16 0.03 -0.04 1.46 1.15 3h5xA1 LYS 115 HG3 -1.14 -0.03 -0.07 -0.04 1.46 0.18 3h5xA1 LYS 115 HD2 -0.59 -0.12 -0.22 -0.04 1.69 0.72 3h5xA1 LYS 115 HD3 -0.37 -0.04 -0.62 -0.04 1.68 0.61 3h5xA1 LYS 115 HE2 -3.38 -0.16 -0.18 -0.04 2.99 -0.77 3h5xA1 LYS 115 HE3 -1.07 -0.02 -0.12 -0.04 2.99 1.73 3h5xA1 THR 116 H -0.03 0.07 -0.30 -0.55 8.28 7.48 3h5xA1 THR 116 HA 0.01 0.15 0.63 -0.75 4.39 4.42 3h5xA1 THR 116 HB 0.01 0.04 0.10 -0.04 4.32 4.43 3h5xA1 THR 116 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 3h5xA1 THR 117 H 0.01 0.21 -0.32 -0.55 8.28 7.63 3h5xA1 THR 117 HA 0.03 0.21 0.84 -0.75 4.39 4.71 3h5xA1 THR 117 HB 0.04 -0.04 0.10 -0.04 4.32 4.39 3h5xA1 THR 117 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 3h5xA1 SER 118 H 0.05 0.12 0.10 -0.55 8.46 8.18 3h5xA1 SER 118 HA 0.05 0.13 0.16 -0.75 4.49 4.08 3h5xA1 SER 118 HB2 0.07 0.07 0.01 -0.04 3.95 4.06 3h5xA1 SER 118 HB3 0.08 0.05 0.05 -0.04 3.93 4.07 3h5xA1 SER 119 H 0.03 0.42 0.20 -0.55 8.46 8.57 3h5xA1 SER 119 HA -0.03 0.16 0.69 -0.75 4.49 4.56 3h5xA1 SER 119 HB2 -0.08 -0.07 0.17 -0.04 3.95 3.92 3h5xA1 SER 119 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 3h5xA1 GLY 120 H 0.05 -0.07 -0.28 -0.55 8.43 7.58 3h5xA1 GLY 120 HA2 0.11 0.03 0.22 -0.51 4.01 3.86 3h5xA1 GLY 120 HA3 0.02 0.37 0.39 -0.51 4.01 4.28 3h5xA1 HIS 121 H 0.03 0.26 0.11 -0.55 8.41 8.27 3h5xA1 HIS 121 HA -0.62 0.05 0.30 -0.75 4.63 3.60 3h5xA1 HIS 121 HB2 -0.03 0.03 0.01 -0.04 3.26 3.24 3h5xA1 HIS 121 HB3 -0.10 0.09 0.15 -0.04 3.20 3.29 3h5xA1 HIS 121 HD2 -0.11 -0.04 -0.19 -0.04 6.97 6.58 3h5xA1 HIS 121 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 3h5xA1 PRO 122 HA -0.93 0.05 0.34 -0.51 4.44 3.39 3h5xA1 PRO 122 HB2 -0.57 0.06 0.02 -0.04 2.28 1.76 3h5xA1 PRO 122 HB3 -1.12 0.05 0.07 -0.04 2.02 0.98 3h5xA1 PRO 122 HG2 -1.30 0.01 -0.01 -0.04 2.03 0.70 3h5xA1 PRO 122 HG3 -0.49 0.05 0.05 -0.04 2.03 1.60 3h5xA1 PRO 122 HD2 -0.48 0.01 0.41 -0.04 3.68 3.57 3h5xA1 PRO 122 HD3 -0.31 0.13 0.09 -0.04 3.65 3.52 3h5xA1 HIS 123 H -0.43 0.18 -0.06 -0.55 8.41 7.56 3h5xA1 HIS 123 HA -0.09 0.20 0.55 -0.75 4.63 4.54 3h5xA1 HIS 123 HB2 -0.10 -0.04 -0.01 -0.04 3.26 3.08 3h5xA1 HIS 123 HB3 -0.05 -0.01 0.01 -0.04 3.20 3.12 3h5xA1 HIS 123 HD2 -0.10 0.01 -0.04 -0.04 6.97 6.80 3h5xA1 HIS 123 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.66 3h5xA1 HIS 124 H -0.32 0.62 -0.04 -0.55 8.41 8.13 3h5xA1 HIS 124 HA 0.02 -0.12 0.27 -0.75 4.63 4.05 3h5xA1 HIS 124 HB2 0.01 0.16 -0.16 -0.04 3.26 3.24 3h5xA1 HIS 124 HB3 0.02 -0.03 0.12 -0.04 3.20 3.26 3h5xA1 HIS 124 HD2 0.03 -0.07 -0.12 -0.04 6.97 6.77 3h5xA1 HIS 124 HE1 0.05 -0.03 -0.21 -0.04 7.75 7.51 3h5xA1 MET 125 H 0.06 0.02 -0.14 -0.55 8.47 7.86 3h5xA1 MET 125 HA 0.07 0.23 0.83 -0.75 4.52 4.90 3h5xA1 MET 125 HB2 0.05 -0.11 -0.08 -0.04 2.15 1.97 3h5xA1 MET 125 HB3 0.05 0.10 -0.10 -0.04 2.03 2.04 3h5xA1 MET 125 HG2 0.05 0.05 -0.05 -0.04 2.63 2.63 3h5xA1 MET 125 HG3 0.08 0.26 -0.29 -0.04 2.56 2.56 3h5xA1 MET 125 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 3h5xA1 ARG 126 H 0.06 0.19 0.08 -0.55 8.46 8.24 3h5xA1 ARG 126 HA 0.05 0.11 0.28 -0.75 4.34 4.02 3h5xA1 ARG 126 HB2 0.04 0.06 0.07 -0.04 1.90 2.03 3h5xA1 ARG 126 HB3 0.05 -0.05 0.10 -0.04 1.80 1.85 3h5xA1 ARG 126 HG2 0.05 -0.14 -0.16 -0.04 1.67 1.37 3h5xA1 ARG 126 HG3 0.04 0.14 -0.19 -0.04 1.67 1.62 3h5xA1 ARG 126 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 3h5xA1 ARG 126 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 3h5xA1 LYS 127 H 0.05 0.62 0.11 -0.55 8.42 8.65 3h5xA1 LYS 127 HA 0.13 -0.03 0.18 -0.75 4.32 3.84 3h5xA1 LYS 127 HB2 0.04 0.02 0.14 -0.04 1.87 2.02 3h5xA1 LYS 127 HB3 0.26 -0.05 -0.05 -0.04 1.79 1.91 3h5xA1 LYS 127 HG2 0.01 -0.14 -0.01 -0.04 1.46 1.27 3h5xA1 LYS 127 HG3 0.03 0.28 -0.06 -0.04 1.46 1.66 3h5xA1 LYS 127 HD2 0.03 0.13 -0.17 -0.04 1.69 1.64 3h5xA1 LYS 127 HD3 0.10 -0.09 -0.08 -0.04 1.68 1.57 3h5xA1 LYS 127 HE2 0.02 -0.10 -0.06 -0.04 2.99 2.81 3h5xA1 LYS 127 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 3h5xA1 ASN 128 H 0.06 0.44 -0.16 -0.55 8.53 8.33 3h5xA1 ASN 128 HA 0.20 0.02 0.38 -0.75 4.76 4.60 3h5xA1 ASN 128 HB2 0.04 0.28 0.07 -0.04 2.88 3.23 3h5xA1 ASN 128 HB3 0.07 -0.01 -0.06 -0.04 2.79 2.75 3h5xA1 ASN 128 HD21 0.26 0.01 -0.01 -0.04 7.03 7.25 3h5xA1 ASN 128 HD22 0.10 -0.04 -0.00 -0.04 7.74 7.76 3h5xA1 ASP 129 H 0.11 0.53 -0.53 -0.55 8.40 7.96 3h5xA1 ASP 129 HA 0.08 0.12 0.57 -0.75 4.63 4.64 3h5xA1 ASP 129 HB2 0.07 0.16 0.04 -0.04 2.71 2.93 3h5xA1 ASP 129 HB3 0.06 -0.05 0.08 -0.04 2.70 2.75 3h5xA1 CYS 130 H 0.21 0.56 -0.35 -0.55 8.50 8.36 3h5xA1 CYS 130 HA 0.12 0.13 0.58 -0.75 4.58 4.66 3h5xA1 CYS 130 HB2 0.18 0.05 0.11 -0.04 2.97 3.27 3h5xA1 CYS 130 HB3 0.18 -0.08 0.29 -0.04 2.97 3.31 3h5xA1 TRP 131 H 0.22 0.40 -0.15 -0.55 7.97 7.89 3h5xA1 TRP 131 HA -0.09 0.17 0.86 -0.75 4.62 4.81 3h5xA1 TRP 131 HB2 -0.03 0.12 -0.20 -0.04 3.23 3.08 3h5xA1 TRP 131 HB3 -0.02 0.04 0.07 -0.04 3.23 3.28 3h5xA1 TRP 131 HD1 -0.07 0.06 -0.11 -0.04 7.22 7.07 3h5xA1 TRP 131 HE1 -0.11 0.12 -0.08 -0.04 10.20 10.09 3h5xA1 TRP 131 HE3 -1.12 0.02 -0.39 -0.04 7.59 6.06 3h5xA1 TRP 131 HZ2 -0.18 0.18 -0.29 -0.04 7.44 7.11 3h5xA1 TRP 131 HZ3 -0.86 -0.09 -0.37 -0.04 7.13 5.76 3h5xA1 TRP 131 HH2 -0.32 0.10 -0.44 -0.04 7.19 6.50 3h5xA1 ASN 132 H -0.65 0.52 0.20 -0.55 8.53 8.05 3h5xA1 ASN 132 HA -0.26 0.26 0.80 -0.75 4.76 4.82 3h5xA1 ASN 132 HB2 -0.21 0.04 0.16 -0.04 2.88 2.82 3h5xA1 ASN 132 HB3 -0.19 -0.00 -0.01 -0.04 2.79 2.55 3h5xA1 ASN 132 HD21 -0.20 -0.01 -0.04 -0.04 7.03 6.74 3h5xA1 ASN 132 HD22 -0.15 0.02 -0.03 -0.04 7.74 7.54 3h5xA1 GLY 133 H -2.28 0.11 -0.27 -0.55 8.43 5.45 3h5xA1 GLY 133 HA2 -0.28 0.06 0.27 -0.51 4.01 3.56 3h5xA1 GLY 133 HA3 -0.35 0.23 0.80 -0.51 4.01 4.18 3h5xA1 GLU 134 H -1.01 -0.12 -0.23 -0.55 8.60 6.69 3h5xA1 GLU 134 HA -0.35 0.25 0.71 -0.75 4.29 4.15 3h5xA1 GLU 134 HB2 -0.17 -0.00 0.08 -0.04 2.09 1.95 3h5xA1 GLU 134 HB3 -0.23 0.07 -0.21 -0.04 1.99 1.57 3h5xA1 GLU 134 HG2 -0.30 -0.04 -0.08 -0.04 2.34 1.88 3h5xA1 GLU 134 HG3 -0.22 -0.01 -0.25 -0.04 2.34 1.82 3h5xA1 SER 135 H -0.90 -0.03 0.13 -0.55 8.46 7.11 3h5xA1 SER 135 HA -0.21 0.20 0.67 -0.75 4.49 4.41 3h5xA1 SER 135 HB2 0.02 0.04 0.12 -0.04 3.95 4.08 3h5xA1 SER 135 HB3 -0.12 0.04 -0.12 -0.04 3.93 3.70 3h5xA1 PHE 136 H 0.23 0.12 0.11 -0.55 8.34 8.25 3h5xA1 PHE 136 HA 0.31 0.32 0.86 -0.75 4.62 5.36 3h5xA1 PHE 136 HB2 0.18 -0.05 -0.05 -0.04 3.15 3.19 3h5xA1 PHE 136 HB3 0.15 -0.07 -0.13 -0.04 3.06 2.97 3h5xA1 PHE 136 HD2 0.18 0.09 0.03 -0.04 7.28 7.55 3h5xA1 PHE 136 HE2 -0.06 0.00 -0.05 -0.04 7.38 7.23 3h5xA1 PHE 136 HZ -0.22 0.07 -0.07 -0.04 7.32 7.06 3h5xA1 THR 137 H 0.28 0.56 0.23 -0.55 8.28 8.80 3h5xA1 THR 137 HA 0.08 0.21 0.85 -0.75 4.39 4.77 3h5xA1 THR 137 HB 0.03 -0.05 0.07 -0.04 4.32 4.32 3h5xA1 THR 137 HG23 -0.02 0.03 -0.31 -0.04 1.22 0.88 3h5xA1 GLY 138 H 0.03 0.18 0.13 -0.55 8.43 8.23 3h5xA1 GLY 138 HA2 -0.00 0.11 0.36 -0.51 4.01 3.97 3h5xA1 GLY 138 HA3 -0.00 0.07 0.44 -0.51 4.01 4.00 3h5xA1 LYS 139 H -0.09 0.20 0.24 -0.55 8.42 8.21 3h5xA1 LYS 139 HA -0.14 0.07 0.41 -0.75 4.32 3.91 3h5xA1 LYS 139 HB2 -0.43 0.03 0.13 -0.04 1.87 1.56 3h5xA1 LYS 139 HB3 -1.13 0.02 0.06 -0.04 1.79 0.70 3h5xA1 LYS 139 HG2 -0.19 0.04 0.05 -0.04 1.46 1.32 3h5xA1 LYS 139 HG3 -0.14 -0.06 0.09 -0.04 1.46 1.31 3h5xA1 LYS 139 HD2 -0.17 0.01 0.05 -0.04 1.69 1.54 3h5xA1 LYS 139 HD3 -0.22 0.04 0.02 -0.04 1.68 1.48 3h5xA1 LYS 139 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 3h5xA1 LYS 139 HE3 -0.01 0.06 0.02 -0.04 2.99 3.01 3h5xA1 LEU 140 H -0.05 0.31 -0.03 -0.55 8.37 8.06 3h5xA1 LEU 140 HA -0.07 0.05 0.50 -0.75 4.35 4.08 3h5xA1 LEU 140 HB2 0.12 0.15 0.19 -0.04 1.64 2.07 3h5xA1 LEU 140 HB3 -0.25 -0.00 0.09 -0.04 1.64 1.44 3h5xA1 LEU 140 HG -0.01 -0.01 0.05 -0.04 1.64 1.64 3h5xA1 LEU 140 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 3h5xA1 LEU 140 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.70 3h5xA1 ALA 141 H 0.08 0.38 -0.64 -0.55 8.40 7.67 3h5xA1 ALA 141 HA 0.24 0.02 0.31 -0.75 4.34 4.16 3h5xA1 ALA 141 HB3 0.11 0.08 -0.24 -0.04 1.41 1.32 3h5xA1 ASP 142 H 0.03 0.30 -0.28 -0.55 8.40 7.91 3h5xA1 ASP 142 HA 0.04 0.05 0.40 -0.75 4.63 4.36 3h5xA1 ASP 142 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 3h5xA1 ASP 142 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 3h5xA1 GLN 143 H 0.04 0.43 -0.13 -0.55 8.47 8.27 3h5xA1 GLN 143 HA 0.04 0.06 0.47 -0.75 4.36 4.17 3h5xA1 GLN 143 HB2 0.12 0.05 0.15 -0.04 2.15 2.43 3h5xA1 GLN 143 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 3h5xA1 GLN 143 HG2 -0.01 -0.05 -0.18 -0.04 2.40 2.12 3h5xA1 GLN 143 HG3 0.01 0.01 0.08 -0.04 2.39 2.46 3h5xA1 GLN 143 HE21 -0.08 0.52 0.31 -0.04 6.97 7.68 3h5xA1 GLN 143 HE22 -0.03 -0.08 0.10 -0.04 7.69 7.64 3h5xA1 ALA 144 H 0.06 0.61 -0.14 -0.55 8.40 8.38 3h5xA1 ALA 144 HA 0.12 0.02 0.40 -0.75 4.34 4.13 3h5xA1 ALA 144 HB3 0.30 0.01 0.09 -0.04 1.41 1.78 3h5xA1 SER 145 H 0.11 0.56 -0.21 -0.55 8.46 8.38 3h5xA1 SER 145 HA -0.26 -0.00 0.43 -0.75 4.49 3.91 3h5xA1 SER 145 HB2 0.02 0.11 0.18 -0.04 3.95 4.23 3h5xA1 SER 145 HB3 -0.04 -0.04 -0.02 -0.04 3.93 3.78 3h5xA1 LYS 146 H 0.01 0.56 -0.09 -0.55 8.42 8.35 3h5xA1 LYS 146 HA -0.02 0.02 0.49 -0.75 4.32 4.06 3h5xA1 LYS 146 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 3h5xA1 LYS 146 HB3 0.02 0.09 0.17 -0.04 1.79 2.02 3h5xA1 LYS 146 HG2 0.01 0.01 -0.23 -0.04 1.46 1.21 3h5xA1 LYS 146 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 3h5xA1 LYS 146 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3h5xA1 LYS 146 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3h5xA1 LYS 146 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3h5xA1 LYS 146 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3h5xA1 ALA 147 H 0.03 0.51 -0.20 -0.55 8.40 8.19 3h5xA1 ALA 147 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3h5xA1 ALA 147 HB3 0.06 0.04 0.16 -0.04 1.41 1.63 3h5xA1 ASN 148 H -0.05 0.51 -0.23 -0.55 8.53 8.22 3h5xA1 ASN 148 HA 0.06 0.01 0.39 -0.75 4.76 4.47 3h5xA1 ASN 148 HB2 -0.60 0.08 0.16 -0.04 2.88 2.48 3h5xA1 ASN 148 HB3 -0.43 0.13 0.14 -0.04 2.79 2.59 3h5xA1 ASN 148 HD21 -0.12 -0.08 0.01 -0.04 7.03 6.80 3h5xA1 ASN 148 HD22 -0.43 0.06 -0.03 -0.04 7.74 7.30 3h5xA1 LEU 149 H -0.06 0.48 -0.15 -0.55 8.37 8.10 3h5xA1 LEU 149 HA -0.02 -0.00 0.46 -0.75 4.35 4.03 3h5xA1 LEU 149 HB2 -0.03 0.10 0.17 -0.04 1.64 1.84 3h5xA1 LEU 149 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.57 3h5xA1 LEU 149 HG -0.09 0.27 0.11 -0.04 1.64 1.89 3h5xA1 LEU 149 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 3h5xA1 LEU 149 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 3h5xA1 MET 150 H 0.01 0.58 -0.07 -0.55 8.47 8.44 3h5xA1 MET 150 HA -0.01 -0.00 0.44 -0.75 4.52 4.20 3h5xA1 MET 150 HB2 0.04 0.05 0.05 -0.04 2.15 2.24 3h5xA1 MET 150 HB3 0.01 0.15 -0.07 -0.04 2.03 2.08 3h5xA1 MET 150 HG2 0.01 0.18 0.05 -0.04 2.63 2.83 3h5xA1 MET 150 HG3 0.01 -0.05 -0.08 -0.04 2.56 2.40 3h5xA1 MET 150 HE3 0.00 0.01 -0.11 -0.04 2.10 1.96 3h5xA1 PHE 151 H 0.15 0.49 -0.19 -0.55 8.34 8.25 3h5xA1 PHE 151 HA -0.05 0.06 0.51 -0.75 4.62 4.38 3h5xA1 PHE 151 HB2 -0.02 -0.02 0.13 -0.04 3.15 3.20 3h5xA1 PHE 151 HB3 -0.02 0.13 0.21 -0.04 3.06 3.33 3h5xA1 PHE 151 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.17 3h5xA1 PHE 151 HE2 -0.12 -0.03 -0.12 -0.04 7.38 7.07 3h5xA1 PHE 151 HZ -0.13 0.04 -0.16 -0.04 7.32 7.03 3h5xA1 GLU 152 H 0.09 0.54 -0.04 -0.55 8.60 8.65 3h5xA1 GLU 152 HA -0.27 0.00 0.37 -0.75 4.29 3.64 3h5xA1 GLU 152 HB2 0.00 0.08 0.18 -0.04 2.09 2.30 3h5xA1 GLU 152 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 3h5xA1 GLU 152 HG2 0.12 -0.04 0.06 -0.04 2.34 2.44 3h5xA1 GLU 152 HG3 0.20 0.15 0.12 -0.04 2.34 2.77 3h5xA1 GLU 153 H -0.07 0.38 -0.35 -0.55 8.60 8.02 3h5xA1 GLU 153 HA -0.06 0.11 0.72 -0.75 4.29 4.29 3h5xA1 GLU 153 HB2 -0.04 0.02 0.04 -0.04 2.09 2.07 3h5xA1 GLU 153 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.96 3h5xA1 GLU 153 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.17 3h5xA1 GLU 153 HG3 -0.03 0.21 0.04 -0.04 2.34 2.52 3h5xA1 GLY 154 H -0.18 0.36 -0.35 -0.55 8.43 7.73 3h5xA1 GLY 154 HA2 -0.17 0.04 0.35 -0.51 4.01 3.73 3h5xA1 GLY 154 HA3 -0.11 -0.01 0.37 -0.51 4.01 3.75 3h5xA1 LYS 155 H -0.05 0.57 0.04 -0.55 8.42 8.43 3h5xA1 LYS 155 HA -0.02 0.13 0.89 -0.75 4.32 4.56 3h5xA1 LYS 155 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.80 3h5xA1 LYS 155 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.74 3h5xA1 LYS 155 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.35 3h5xA1 LYS 155 HG3 -0.03 0.14 -0.29 -0.04 1.46 1.24 3h5xA1 LYS 155 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 3h5xA1 LYS 155 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 3h5xA1 LYS 155 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 3h5xA1 LYS 155 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 3h5xA1 ASN 156 H -0.01 0.09 0.13 -0.55 8.53 8.19 3h5xA1 ASN 156 HA 0.00 0.10 0.40 -0.75 4.76 4.51 3h5xA1 ASN 156 HB2 0.00 -0.05 0.05 -0.04 2.88 2.84 3h5xA1 ASN 156 HB3 0.00 0.06 0.00 -0.04 2.79 2.81 3h5xA1 ASN 156 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 3h5xA1 ASN 156 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 3h5xA1 MET 157 H 0.01 0.31 0.19 -0.55 8.47 8.43 3h5xA1 MET 157 HA 0.00 0.11 0.53 -0.75 4.52 4.41 3h5xA1 MET 157 HB2 0.01 -0.02 -0.07 -0.04 2.15 2.03 3h5xA1 MET 157 HB3 0.00 -0.02 -0.08 -0.04 2.03 1.89 3h5xA1 MET 157 HG2 0.01 0.04 -0.02 -0.04 2.63 2.61 3h5xA1 MET 157 HG3 0.01 0.10 -0.38 -0.04 2.56 2.26 3h5xA1 MET 157 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 3h5xA1 THR 158 H -0.00 0.11 0.06 -0.55 8.28 7.90 3h5xA1 THR 158 HA 0.00 0.26 0.66 -0.75 4.39 4.56 3h5xA1 THR 158 HB -0.01 -0.09 0.12 -0.04 4.32 4.29 3h5xA1 THR 158 HG23 -0.01 0.07 -0.09 -0.04 1.22 1.15 3h5xA1 PRO 159 HA -0.13 -0.07 0.67 -0.51 4.44 4.41 3h5xA1 PRO 159 HB2 -0.27 0.08 -0.01 -0.04 2.28 2.04 3h5xA1 PRO 159 HB3 -0.26 -0.11 0.08 -0.04 2.02 1.69 3h5xA1 PRO 159 HG2 0.05 0.20 -0.05 -0.04 2.03 2.18 3h5xA1 PRO 159 HG3 -0.01 -0.07 -0.01 -0.04 2.03 1.90 3h5xA1 PRO 159 HD2 0.03 0.21 0.27 -0.04 3.68 4.15 3h5xA1 PRO 159 HD3 0.01 0.33 0.37 -0.04 3.65 4.33 3h5xA1 VAL 160 H -0.22 0.05 0.19 -0.55 8.24 7.71 3h5xA1 VAL 160 HA -0.13 0.37 0.94 -0.75 4.13 4.55 3h5xA1 VAL 160 HB -0.31 -0.14 0.14 -0.04 2.12 1.76 3h5xA1 VAL 160 HG13 -0.47 -0.00 -0.13 -0.04 0.97 0.32 3h5xA1 VAL 160 HG23 -0.28 0.04 -0.19 -0.04 0.95 0.48 3h5xA1 TYR 161 H 0.17 0.76 0.29 -0.55 8.29 8.96 3h5xA1 TYR 161 HA 0.12 0.29 0.72 -0.75 4.56 4.93 3h5xA1 TYR 161 HB2 0.26 -0.01 -0.04 -0.04 3.06 3.23 3h5xA1 TYR 161 HB3 0.27 -0.09 -0.22 -0.04 2.98 2.90 3h5xA1 TYR 161 HD2 0.24 0.14 -0.35 -0.04 7.15 7.14 3h5xA1 TYR 161 HE2 0.11 0.02 -0.06 -0.04 6.85 6.89 3h5xA1 THR 162 H 0.22 0.58 0.22 -0.55 8.28 8.75 3h5xA1 THR 162 HA 0.08 0.13 1.04 -0.75 4.39 4.89 3h5xA1 THR 162 HB 0.15 -0.04 0.18 -0.04 4.32 4.56 3h5xA1 THR 162 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 3h5xA1 GLY 163 H -0.06 0.53 0.19 -0.55 8.43 8.54 3h5xA1 GLY 163 HA2 -0.24 0.21 0.53 -0.51 4.01 4.00 3h5xA1 GLY 163 HA3 -0.20 -0.01 0.32 -0.51 4.01 3.61 3h5xA1 ALA 164 H -0.11 0.49 0.45 -0.55 8.40 8.69 3h5xA1 ALA 164 HA -0.04 0.10 0.56 -0.75 4.34 4.22 3h5xA1 ALA 164 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3h5xA1 LEU 165 H -0.01 0.19 0.14 -0.55 8.37 8.14 3h5xA1 LEU 165 HA 0.00 0.37 0.85 -0.75 4.35 4.81 3h5xA1 LEU 165 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 3h5xA1 LEU 165 HB3 0.01 0.02 -0.15 -0.04 1.64 1.48 3h5xA1 LEU 165 HG -0.02 -0.09 -0.25 -0.04 1.64 1.24 3h5xA1 LEU 165 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 3h5xA1 LEU 165 HD23 -0.02 0.05 -0.23 -0.04 0.89 0.65 3h5xA1 LYS 166 H 0.03 0.51 0.18 -0.55 8.42 8.59 3h5xA1 LYS 166 HA 0.04 -0.01 0.18 -0.75 4.32 3.78 3h5xA1 LYS 166 HB2 0.05 0.04 0.01 -0.04 1.87 1.94 3h5xA1 LYS 166 HB3 0.04 -0.09 0.08 -0.04 1.79 1.78 3h5xA1 LYS 166 HG2 0.07 0.08 -0.45 -0.04 1.46 1.12 3h5xA1 LYS 166 HG3 0.06 -0.01 -0.06 -0.04 1.46 1.41 3h5xA1 LYS 166 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.62 3h5xA1 LYS 166 HD3 0.06 -0.04 -0.10 -0.04 1.68 1.56 3h5xA1 LYS 166 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 3h5xA1 LYS 166 HE3 0.09 0.06 -0.10 -0.04 2.99 3.00 3h5xA1 ASP 167 H 0.04 0.11 0.19 -0.55 8.40 8.20 3h5xA1 ASP 167 HA 0.06 0.15 0.76 -0.75 4.63 4.84 3h5xA1 ASP 167 HB2 0.03 0.14 0.19 -0.04 2.71 3.03 3h5xA1 ASP 167 HB3 0.04 -0.06 0.25 -0.04 2.70 2.89 3h5xA1 GLU 168 H 0.05 0.34 0.24 -0.55 8.60 8.68 3h5xA1 GLU 168 HA 0.30 0.11 0.56 -0.75 4.29 4.50 3h5xA1 GLU 168 HB2 0.05 0.01 0.05 -0.04 2.09 2.16 3h5xA1 GLU 168 HB3 0.09 0.03 -0.27 -0.04 1.99 1.81 3h5xA1 GLU 168 HG2 0.02 0.06 -0.16 -0.04 2.34 2.22 3h5xA1 GLU 168 HG3 -0.03 0.07 -0.38 -0.04 2.34 1.95 3h5xA1 LEU 169 H -0.29 0.14 0.06 -0.55 8.37 7.72 3h5xA1 LEU 169 HA -0.44 0.16 0.33 -0.75 4.35 3.65 3h5xA1 LEU 169 HB2 -0.21 -0.04 0.00 -0.04 1.64 1.36 3h5xA1 LEU 169 HB3 -0.21 0.02 -0.25 -0.04 1.64 1.17 3h5xA1 LEU 169 HG -1.64 -0.08 -0.13 -0.04 1.64 -0.24 3h5xA1 LEU 169 HD13 -0.41 0.02 -0.15 -0.04 0.93 0.36 3h5xA1 LEU 169 HD23 -1.43 0.03 -0.34 -0.04 0.89 -0.88 3h5xA1 VAL 170 H -0.23 0.75 0.26 -0.55 8.24 8.47 3h5xA1 VAL 170 HA -0.43 0.13 0.90 -0.75 4.13 3.97 3h5xA1 VAL 170 HB -0.23 -0.07 0.09 -0.04 2.12 1.87 3h5xA1 VAL 170 HG13 -0.11 0.03 -0.28 -0.04 0.97 0.57 3h5xA1 VAL 170 HG23 -0.16 0.09 -0.16 -0.04 0.95 0.67 3h5xA1 LYS 171 H -0.71 0.11 0.13 -0.55 8.42 7.39 3h5xA1 LYS 171 HA -0.51 0.14 0.52 -0.75 4.32 3.71 3h5xA1 LYS 171 HB2 -0.19 -0.03 0.09 -0.04 1.87 1.69 3h5xA1 LYS 171 HB3 -0.11 -0.02 0.07 -0.04 1.79 1.69 3h5xA1 LYS 171 HG2 -0.21 0.06 0.06 -0.04 1.46 1.33 3h5xA1 LYS 171 HG3 -0.38 -0.01 0.11 -0.04 1.46 1.15 3h5xA1 LYS 171 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 3h5xA1 LYS 171 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 3h5xA1 LYS 171 HE2 0.11 0.01 0.01 -0.04 2.99 3.08 3h5xA1 LYS 171 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3h5xA1 THR 172 H 0.00 0.21 0.13 -0.55 8.28 8.08 3h5xA1 THR 172 HA 0.01 0.18 0.11 -0.75 4.39 3.94 3h5xA1 THR 172 HB 0.37 0.01 0.04 -0.04 4.32 4.70 3h5xA1 THR 172 HG23 0.16 0.02 -0.02 -0.04 1.22 1.34 3h5xA1 ASP 173 H -0.00 0.09 -0.25 -0.55 8.40 7.69 3h5xA1 ASP 173 HA 0.05 0.06 0.41 -0.75 4.63 4.40 3h5xA1 ASP 173 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 3h5xA1 ASP 173 HB3 0.02 0.03 0.06 -0.04 2.70 2.76 3h5xA1 LYS 174 H -0.08 0.34 -0.35 -0.55 8.42 7.77 3h5xA1 LYS 174 HA -0.08 0.34 0.45 -0.75 4.32 4.27 3h5xA1 LYS 174 HB2 -0.12 0.16 0.03 -0.04 1.87 1.90 3h5xA1 LYS 174 HB3 -0.09 0.10 0.21 -0.04 1.79 1.98 3h5xA1 LYS 174 HG2 -0.06 0.05 0.02 -0.04 1.46 1.42 3h5xA1 LYS 174 HG3 -0.08 -0.12 -0.03 -0.04 1.46 1.19 3h5xA1 LYS 174 HD2 -0.15 -0.09 0.06 -0.04 1.69 1.46 3h5xA1 LYS 174 HD3 -0.09 0.05 0.00 -0.04 1.68 1.60 3h5xA1 LYS 174 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.92 3h5xA1 LYS 174 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.84 3h5xA1 ILE 175 H -0.13 0.29 -0.63 -0.55 8.25 7.23 3h5xA1 ILE 175 HA -0.20 0.12 0.92 -0.75 4.18 4.26 3h5xA1 ILE 175 HB -0.64 0.08 0.06 -0.04 1.89 1.34 3h5xA1 ILE 175 HG12 -0.15 -0.05 -0.12 -0.04 1.49 1.13 3h5xA1 ILE 175 HG13 -0.17 -0.11 -0.39 -0.04 1.21 0.50 3h5xA1 ILE 175 HG23 -0.56 -0.01 -0.15 -0.04 0.93 0.16 3h5xA1 ILE 175 HD13 -0.15 0.01 -0.28 -0.04 0.88 0.43 3h5xA1 TYR 176 H -0.05 0.37 0.15 -0.55 8.29 8.20 3h5xA1 TYR 176 HA -0.03 0.20 0.68 -0.75 4.56 4.66 3h5xA1 TYR 176 HB2 -0.01 -0.06 -0.01 -0.04 3.06 2.94 3h5xA1 TYR 176 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.02 3h5xA1 TYR 176 HD2 0.01 0.02 -0.01 -0.04 7.15 7.12 3h5xA1 TYR 176 HE2 0.03 0.07 -0.02 -0.04 6.85 6.90 3h5xA1 GLY 177 H -0.01 0.33 -0.15 -0.55 8.43 8.06 3h5xA1 GLY 177 HA2 0.01 0.17 0.84 -0.51 4.01 4.52 3h5xA1 GLY 177 HA3 0.00 -0.12 0.41 -0.51 4.01 3.79 3h5xA1 LYS 178 H -0.03 0.06 0.08 -0.55 8.42 7.97 3h5xA1 LYS 178 HA -0.06 0.05 0.61 -0.75 4.32 4.17 3h5xA1 LYS 178 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 3h5xA1 LYS 178 HB3 -0.03 -0.06 0.14 -0.04 1.79 1.79 3h5xA1 LYS 178 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 3h5xA1 LYS 178 HG3 -0.04 0.07 -0.30 -0.04 1.46 1.15 3h5xA1 LYS 178 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.63 3h5xA1 LYS 178 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 3h5xA1 LYS 178 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.87 3h5xA1 LYS 178 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 3h5xA1 ILE 179 H -0.13 0.10 0.11 -0.55 8.25 7.79 3h5xA1 ILE 179 HA -0.15 0.23 0.23 -0.75 4.18 3.73 3h5xA1 ILE 179 HB -0.27 -0.09 0.09 -0.04 1.89 1.58 3h5xA1 ILE 179 HG12 -0.37 0.10 -0.11 -0.04 1.49 1.07 3h5xA1 ILE 179 HG13 -0.27 0.12 -0.12 -0.04 1.21 0.91 3h5xA1 ILE 179 HG23 -0.33 -0.01 -0.13 -0.04 0.93 0.43 3h5xA1 ILE 179 HD13 -1.01 -0.03 0.01 -0.04 0.88 -0.19 3h5xA1 LYS 180 H -0.08 0.51 0.31 -0.55 8.42 8.61 3h5xA1 LYS 180 HA -0.03 0.11 0.75 -0.75 4.32 4.40 3h5xA1 LYS 180 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.78 3h5xA1 LYS 180 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.66 3h5xA1 LYS 180 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.34 3h5xA1 LYS 180 HG3 -0.05 0.16 -0.71 -0.04 1.46 0.82 3h5xA1 LYS 180 HD2 -0.03 -0.06 -0.08 -0.04 1.69 1.47 3h5xA1 LYS 180 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 3h5xA1 LYS 180 HE2 -0.02 0.04 -0.08 -0.04 2.99 2.89 3h5xA1 LYS 180 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.84 3h5xA1 LYS 181 H 0.01 0.33 0.15 -0.55 8.42 8.36 3h5xA1 LYS 181 HA -0.00 0.12 0.73 -0.75 4.32 4.42 3h5xA1 LYS 181 HB2 0.04 -0.00 -0.23 -0.04 1.87 1.64 3h5xA1 LYS 181 HB3 0.03 -0.03 -0.10 -0.04 1.79 1.65 3h5xA1 LYS 181 HG2 0.02 -0.07 -0.13 -0.04 1.46 1.23 3h5xA1 LYS 181 HG3 0.01 0.02 0.09 -0.04 1.46 1.54 3h5xA1 LYS 181 HD2 0.05 0.07 -0.10 -0.04 1.69 1.67 3h5xA1 LYS 181 HD3 0.03 -0.12 -0.15 -0.04 1.68 1.40 3h5xA1 LYS 181 HE2 0.01 0.01 -0.53 -0.04 2.99 2.44 3h5xA1 LYS 181 HE3 0.00 -0.05 -0.17 -0.04 2.99 2.73 3h5xA1 ARG 182 H 0.02 0.18 0.13 -0.55 8.46 8.24 3h5xA1 ARG 182 HA 0.06 0.07 0.41 -0.75 4.34 4.13 3h5xA1 ARG 182 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 3h5xA1 ARG 182 HB3 0.05 -0.06 0.14 -0.04 1.80 1.89 3h5xA1 ARG 182 HG2 0.10 0.17 -0.32 -0.04 1.67 1.58 3h5xA1 ARG 182 HG3 0.09 -0.02 0.01 -0.04 1.67 1.71 3h5xA1 ARG 182 HD2 0.08 -0.03 -0.09 -0.04 3.22 3.14 3h5xA1 ARG 182 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.20 3h5xA1 LEU 183 H 0.09 0.13 0.25 -0.55 8.37 8.29 3h5xA1 LEU 183 HA -0.03 0.21 0.73 -0.75 4.35 4.51 3h5xA1 LEU 183 HB2 -0.00 0.02 0.12 -0.04 1.64 1.73 3h5xA1 LEU 183 HB3 0.13 -0.04 0.17 -0.04 1.64 1.86 3h5xA1 LEU 183 HG -0.39 -0.02 -0.39 -0.04 1.64 0.80 3h5xA1 LEU 183 HD13 -0.34 0.02 0.03 -0.04 0.93 0.59 3h5xA1 LEU 183 HD23 -0.32 0.00 -0.17 -0.04 0.89 0.37 3h5xA1 LEU 184 H -0.04 0.65 0.41 -0.55 8.37 8.83 3h5xA1 LEU 184 HA 0.21 0.20 0.85 -0.75 4.35 4.86 3h5xA1 LEU 184 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 3h5xA1 LEU 184 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.65 3h5xA1 LEU 184 HG 0.06 0.08 -0.26 -0.04 1.64 1.48 3h5xA1 LEU 184 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 3h5xA1 LEU 184 HD23 0.11 0.02 -0.15 -0.04 0.89 0.84 3h5xA1 TRP 185 H 0.44 0.83 0.17 -0.55 7.97 8.86 3h5xA1 TRP 185 HA 0.01 0.09 0.65 -0.75 4.62 4.61 3h5xA1 TRP 185 HB2 -0.15 0.10 -0.27 -0.04 3.23 2.87 3h5xA1 TRP 185 HB3 -0.36 -0.03 -0.14 -0.04 3.23 2.66 3h5xA1 TRP 185 HD1 -0.07 0.14 -0.16 -0.04 7.22 7.08 3h5xA1 TRP 185 HE1 -0.31 0.02 -0.11 -0.04 10.20 9.76 3h5xA1 TRP 185 HE3 -0.48 -0.04 -0.18 -0.04 7.59 6.85 3h5xA1 TRP 185 HZ2 -2.00 0.05 -0.10 -0.04 7.44 5.34 3h5xA1 TRP 185 HZ3 -0.18 0.05 -0.15 -0.04 7.13 6.81 3h5xA1 TRP 185 HH2 -0.41 0.07 -0.08 -0.04 7.19 6.72 3h5xA1 GLY 186 H 0.15 0.62 -0.02 -0.55 8.43 8.63 3h5xA1 GLY 186 HA2 0.18 0.01 0.38 -0.51 4.01 4.07 3h5xA1 GLY 186 HA3 0.15 0.04 0.34 -0.51 4.01 4.03 3h5xA1 SER 187 H 0.19 0.15 0.19 -0.55 8.46 8.44 3h5xA1 SER 187 HA 0.13 0.07 0.36 -0.75 4.49 4.30 3h5xA1 SER 187 HB2 0.12 -0.03 0.09 -0.04 3.95 4.09 3h5xA1 SER 187 HB3 0.07 -0.05 0.04 -0.04 3.93 3.96 3h5xA1 ASP 188 H -0.09 0.09 0.22 -0.55 8.40 8.07 3h5xA1 ASP 188 HA -0.01 0.23 0.94 -0.75 4.63 5.03 3h5xA1 ASP 188 HB2 -0.01 0.27 0.27 -0.04 2.71 3.20 3h5xA1 ASP 188 HB3 -0.03 0.28 0.32 -0.04 2.70 3.23 3h5xA1 LEU 189 H -0.05 0.58 0.28 -0.55 8.37 8.63 3h5xA1 LEU 189 HA -0.05 0.06 0.33 -0.75 4.35 3.93 3h5xA1 LEU 189 HB2 -0.13 0.11 0.24 -0.04 1.64 1.82 3h5xA1 LEU 189 HB3 -0.09 -0.04 0.12 -0.04 1.64 1.58 3h5xA1 LEU 189 HG -0.18 -0.04 -0.15 -0.04 1.64 1.22 3h5xA1 LEU 189 HD13 -0.35 0.01 0.04 -0.04 0.93 0.58 3h5xA1 LEU 189 HD23 -0.53 -0.02 0.04 -0.04 0.89 0.34 3h5xA1 ALA 190 H -0.03 0.16 -0.20 -0.55 8.40 7.79 3h5xA1 ALA 190 HA 0.02 0.06 0.38 -0.75 4.34 4.04 3h5xA1 ALA 190 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3h5xA1 THR 191 H -0.02 0.16 -0.16 -0.55 8.28 7.72 3h5xA1 THR 191 HA 0.01 0.08 0.43 -0.75 4.39 4.15 3h5xA1 THR 191 HB -0.04 0.06 0.16 -0.04 4.32 4.47 3h5xA1 THR 191 HG23 0.03 0.02 -0.02 -0.04 1.22 1.20 3h5xA1 MET 192 H 0.01 0.43 -0.19 -0.55 8.47 8.18 3h5xA1 MET 192 HA 0.06 -0.00 0.38 -0.75 4.52 4.20 3h5xA1 MET 192 HB2 0.02 0.15 0.10 -0.04 2.15 2.38 3h5xA1 MET 192 HB3 0.05 -0.04 -0.02 -0.04 2.03 1.98 3h5xA1 MET 192 HG2 0.06 -0.04 -0.03 -0.04 2.63 2.58 3h5xA1 MET 192 HG3 0.03 0.16 -0.18 -0.04 2.56 2.53 3h5xA1 MET 192 HE3 0.04 -0.01 -0.20 -0.04 2.10 1.89 3h5xA1 ILE 193 H 0.03 0.53 -0.17 -0.55 8.25 8.09 3h5xA1 ILE 193 HA 0.07 0.03 0.39 -0.75 4.18 3.92 3h5xA1 ILE 193 HB 0.09 0.10 0.15 -0.04 1.89 2.19 3h5xA1 ILE 193 HG12 0.16 -0.03 -0.05 -0.04 1.49 1.53 3h5xA1 ILE 193 HG13 0.07 0.08 0.02 -0.04 1.21 1.34 3h5xA1 ILE 193 HG23 0.22 -0.00 -0.15 -0.04 0.93 0.96 3h5xA1 ILE 193 HD13 0.23 -0.01 0.01 -0.04 0.88 1.06 3h5xA1 ARG 194 H 0.01 0.57 -0.07 -0.55 8.46 8.41 3h5xA1 ARG 194 HA -0.20 0.03 0.47 -0.75 4.34 3.88 3h5xA1 ARG 194 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 3h5xA1 ARG 194 HB3 0.05 -0.02 0.03 -0.04 1.80 1.81 3h5xA1 ARG 194 HG2 0.08 0.01 0.02 -0.04 1.67 1.73 3h5xA1 ARG 194 HG3 0.04 0.15 0.06 -0.04 1.67 1.87 3h5xA1 ARG 194 HD2 0.11 0.01 -0.05 -0.04 3.22 3.24 3h5xA1 ARG 194 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 3h5xA1 CYS 195 H -0.01 0.63 -0.15 -0.55 8.50 8.42 3h5xA1 CYS 195 HA -0.07 0.04 0.47 -0.75 4.58 4.26 3h5xA1 CYS 195 HB2 0.06 0.12 0.14 -0.04 2.97 3.25 3h5xA1 CYS 195 HB3 0.13 -0.11 -0.08 -0.04 2.97 2.87 3h5xA1 ALA 196 H -0.01 0.58 -0.17 -0.55 8.40 8.24 3h5xA1 ALA 196 HA -0.10 -0.03 0.46 -0.75 4.34 3.91 3h5xA1 ALA 196 HB3 0.22 0.03 0.11 -0.04 1.41 1.73 3h5xA1 ARG 197 H -0.23 0.56 -0.12 -0.55 8.46 8.12 3h5xA1 ARG 197 HA -0.08 0.04 0.58 -0.75 4.34 4.13 3h5xA1 ARG 197 HB2 -1.32 0.07 0.13 -0.04 1.90 0.74 3h5xA1 ARG 197 HB3 -1.05 -0.02 0.05 -0.04 1.80 0.73 3h5xA1 ARG 197 HG2 0.01 0.03 -0.13 -0.04 1.67 1.53 3h5xA1 ARG 197 HG3 -0.12 0.11 0.02 -0.04 1.67 1.64 3h5xA1 ARG 197 HD2 0.16 -0.15 -0.12 -0.04 3.22 3.07 3h5xA1 ARG 197 HD3 -0.20 0.03 -0.01 -0.04 3.22 3.00 3h5xA1 ALA 198 H -0.46 0.53 -0.17 -0.55 8.40 7.75 3h5xA1 ALA 198 HA -0.16 0.00 0.47 -0.75 4.34 3.90 3h5xA1 ALA 198 HB3 -0.82 -0.00 0.11 -0.04 1.41 0.66 3h5xA1 PHE 199 H -0.30 0.64 -0.05 -0.55 8.34 8.07 3h5xA1 PHE 199 HA -0.16 0.20 0.88 -0.75 4.62 4.78 3h5xA1 PHE 199 HB2 -0.17 0.09 -0.02 -0.04 3.15 3.01 3h5xA1 PHE 199 HB3 -0.15 -0.08 0.05 -0.04 3.06 2.84 3h5xA1 PHE 199 HD2 -0.10 0.04 -0.11 -0.04 7.28 7.06 3h5xA1 PHE 199 HE2 -0.12 0.03 -0.23 -0.04 7.38 7.01 3h5xA1 PHE 199 HZ -0.15 0.04 -0.09 -0.04 7.32 7.08 3h5xA1 GLY 200 H -0.57 0.53 0.02 -0.55 8.43 7.86 3h5xA1 GLY 200 HA2 -0.86 -0.02 0.34 -0.51 4.01 2.95 3h5xA1 GLY 200 HA3 -2.52 0.16 0.38 -0.51 4.01 1.52 3h5xA1 GLY 201 H -0.94 0.20 -0.11 -0.55 8.43 7.03 3h5xA1 GLY 201 HA2 0.00 0.00 0.45 -0.51 4.01 3.96 3h5xA1 GLY 201 HA3 -0.12 0.40 0.30 -0.51 4.01 4.08 3h5xA1 LEU 202 H -0.14 0.10 -0.28 -0.55 8.37 7.50 3h5xA1 LEU 202 HA 0.03 0.13 0.49 -0.75 4.35 4.25 3h5xA1 LEU 202 HB2 0.08 0.09 0.06 -0.04 1.64 1.83 3h5xA1 LEU 202 HB3 0.05 0.04 0.13 -0.04 1.64 1.82 3h5xA1 LEU 202 HG 0.02 -0.09 -0.27 -0.04 1.64 1.25 3h5xA1 LEU 202 HD13 0.06 0.05 0.00 -0.04 0.93 1.01 3h5xA1 LEU 202 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 3h5xA1 MET 203 H -0.12 0.63 -0.03 -0.55 8.47 8.41 3h5xA1 MET 203 HA -0.02 -0.00 0.41 -0.75 4.52 4.16 3h5xA1 MET 203 HB2 -0.11 0.12 0.10 -0.04 2.15 2.22 3h5xA1 MET 203 HB3 -0.02 -0.09 0.03 -0.04 2.03 1.91 3h5xA1 MET 203 HG2 -0.08 0.35 0.03 -0.04 2.63 2.89 3h5xA1 MET 203 HG3 -0.05 -0.12 -0.04 -0.04 2.56 2.31 3h5xA1 MET 203 HE3 -0.10 0.01 -0.10 -0.04 2.10 1.87 3h5xA1 ASP 204 H -0.03 0.47 -0.27 -0.55 8.40 8.02 3h5xA1 ASP 204 HA 0.10 -0.01 0.42 -0.75 4.63 4.39 3h5xA1 ASP 204 HB2 0.17 0.15 0.23 -0.04 2.71 3.22 3h5xA1 ASP 204 HB3 0.16 -0.03 0.00 -0.04 2.70 2.80 3h5xA1 GLU 205 H 0.06 0.48 -0.11 -0.55 8.60 8.48 3h5xA1 GLU 205 HA 0.10 0.00 0.44 -0.75 4.29 4.07 3h5xA1 GLU 205 HB2 0.09 -0.03 0.13 -0.04 2.09 2.24 3h5xA1 GLU 205 HB3 0.07 0.12 0.22 -0.04 1.99 2.35 3h5xA1 GLU 205 HG2 0.08 0.30 0.01 -0.04 2.34 2.70 3h5xA1 GLU 205 HG3 0.11 -0.03 -0.10 -0.04 2.34 2.29 3h5xA1 LEU 206 H 0.04 0.59 -0.08 -0.55 8.37 8.37 3h5xA1 LEU 206 HA 0.07 0.05 0.44 -0.75 4.35 4.16 3h5xA1 LEU 206 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 3h5xA1 LEU 206 HB3 0.03 -0.04 -0.04 -0.04 1.64 1.55 3h5xA1 LEU 206 HG 0.01 0.19 0.01 -0.04 1.64 1.81 3h5xA1 LEU 206 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.76 3h5xA1 LEU 206 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3h5xA1 LYS 207 H 0.03 0.47 -0.23 -0.55 8.42 8.14 3h5xA1 LYS 207 HA 0.01 0.19 0.41 -0.75 4.32 4.17 3h5xA1 LYS 207 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 3h5xA1 LYS 207 HB3 0.03 0.14 0.14 -0.04 1.79 2.06 3h5xA1 LYS 207 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 3h5xA1 LYS 207 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.36 3h5xA1 LYS 207 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 3h5xA1 LYS 207 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.60 3h5xA1 LYS 207 HE2 0.06 -0.09 -0.05 -0.04 2.99 2.87 3h5xA1 LYS 207 HE3 0.06 0.12 0.01 -0.04 2.99 3.14 3h5xA1 THR 208 H 0.01 0.39 -0.27 -0.55 8.28 7.87 3h5xA1 THR 208 HA -0.08 -0.03 0.40 -0.75 4.39 3.92 3h5xA1 THR 208 HB -0.11 0.20 0.15 -0.04 4.32 4.52 3h5xA1 THR 208 HG23 -0.28 -0.03 0.01 -0.04 1.22 0.88 3h5xA1 HIS 209 H 0.05 0.43 -0.54 -0.55 8.41 7.80 3h5xA1 HIS 209 HA -0.01 0.11 0.80 -0.75 4.63 4.77 3h5xA1 HIS 209 HB2 -0.01 0.09 0.09 -0.04 3.26 3.40 3h5xA1 HIS 209 HB3 -0.02 -0.09 0.14 -0.04 3.20 3.19 3h5xA1 HIS 209 HD2 0.00 0.23 0.03 -0.04 6.97 7.19 3h5xA1 HIS 209 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 3h5xA1 CYS 210 H -0.01 0.45 -0.29 -0.55 8.50 8.11 3h5xA1 CYS 210 HA -0.01 0.17 0.30 -0.75 4.58 4.28 3h5xA1 CYS 210 HB2 -0.01 -0.12 -0.09 -0.04 2.97 2.71 3h5xA1 CYS 210 HB3 -0.01 0.18 0.07 -0.04 2.97 3.17 3h5xA1 VAL 211 H -0.02 0.10 -0.42 -0.55 8.24 7.35 3h5xA1 VAL 211 HA -0.06 0.10 0.57 -0.75 4.13 3.99 3h5xA1 VAL 211 HB -0.03 0.03 0.01 -0.04 2.12 2.08 3h5xA1 VAL 211 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 3h5xA1 VAL 211 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.81 3h5xA1 THR 212 H 0.00 0.23 -0.21 -0.55 8.28 7.75 3h5xA1 THR 212 HA -0.05 0.14 0.73 -0.75 4.39 4.45 3h5xA1 THR 212 HB 0.06 0.06 0.08 -0.04 4.32 4.49 3h5xA1 THR 212 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 3h5xA1 LEU 213 H -0.04 0.29 -0.02 -0.55 8.37 8.05 3h5xA1 LEU 213 HA -0.14 0.18 0.75 -0.75 4.35 4.39 3h5xA1 LEU 213 HB2 -0.03 0.13 0.01 -0.04 1.64 1.71 3h5xA1 LEU 213 HB3 -0.09 -0.20 0.03 -0.04 1.64 1.35 3h5xA1 LEU 213 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 3h5xA1 LEU 213 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 3h5xA1 LEU 213 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 3h5xA1 PRO 214 HA -0.41 0.37 0.40 -0.51 4.44 4.28 3h5xA1 PRO 214 HB2 -0.91 -0.05 -0.13 -0.04 2.28 1.16 3h5xA1 PRO 214 HB3 -0.71 -0.06 -0.03 -0.04 2.02 1.19 3h5xA1 PRO 214 HG2 -2.59 -0.02 0.04 -0.04 2.03 -0.57 3h5xA1 PRO 214 HG3 -0.67 0.05 0.08 -0.04 2.03 1.45 3h5xA1 PRO 214 HD2 -0.75 0.04 0.18 -0.04 3.68 3.10 3h5xA1 PRO 214 HD3 -0.37 0.25 0.21 -0.04 3.65 3.71 3h5xA1 ILE 215 H -0.22 0.10 -0.38 -0.55 8.25 7.20 3h5xA1 ILE 215 HA 0.00 0.06 0.67 -0.75 4.18 4.16 3h5xA1 ILE 215 HB 0.01 0.09 0.08 -0.04 1.89 2.02 3h5xA1 ILE 215 HG12 0.17 -0.06 -0.15 -0.04 1.49 1.40 3h5xA1 ILE 215 HG13 0.06 -0.02 -0.11 -0.04 1.21 1.10 3h5xA1 ILE 215 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.74 3h5xA1 ILE 215 HD13 0.28 0.01 -0.05 -0.04 0.88 1.07 3h5xA1 ARG 216 H 0.01 0.59 0.31 -0.55 8.46 8.82 3h5xA1 ARG 216 HA -0.01 0.37 0.42 -0.75 4.34 4.37 3h5xA1 ARG 216 HB2 0.33 -0.07 -0.04 -0.04 1.90 2.08 3h5xA1 ARG 216 HB3 0.19 -0.11 0.06 -0.04 1.80 1.91 3h5xA1 ARG 216 HG2 -0.02 0.11 -0.01 -0.04 1.67 1.71 3h5xA1 ARG 216 HG3 0.04 -0.14 -0.08 -0.04 1.67 1.46 3h5xA1 ARG 216 HD2 -0.03 -0.14 -0.06 -0.04 3.22 2.96 3h5xA1 ARG 216 HD3 -0.07 0.35 -0.19 -0.04 3.22 3.27 3h5xA1 VAL 217 H -0.21 0.02 -0.31 -0.55 8.24 7.19 3h5xA1 VAL 217 HA -0.34 -0.04 0.55 -0.75 4.13 3.54 3h5xA1 VAL 217 HB -0.15 0.08 -0.01 -0.04 2.12 2.00 3h5xA1 VAL 217 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 3h5xA1 VAL 217 HG23 -0.68 -0.04 -0.05 -0.04 0.95 0.14 3h5xA1 GLY 218 H 0.10 0.06 0.19 -0.55 8.43 8.24 3h5xA1 GLY 218 HA2 0.05 -0.05 0.32 -0.51 4.01 3.81 3h5xA1 GLY 218 HA3 0.02 0.26 0.80 -0.51 4.01 4.57 3h5xA1 MET 219 H 0.10 0.39 0.05 -0.55 8.47 8.46 3h5xA1 MET 219 HA 0.01 0.08 0.33 -0.75 4.52 4.20 3h5xA1 MET 219 HB2 0.01 -0.03 -0.08 -0.04 2.15 2.02 3h5xA1 MET 219 HB3 0.06 0.22 0.03 -0.04 2.03 2.30 3h5xA1 MET 219 HG2 0.18 0.02 0.01 -0.04 2.63 2.80 3h5xA1 MET 219 HG3 0.07 -0.15 -0.38 -0.04 2.56 2.06 3h5xA1 MET 219 HE3 -0.08 -0.02 -0.24 -0.04 2.10 1.72 3h5xA1 ASN 220 H -0.01 0.20 0.14 -0.55 8.53 8.32 3h5xA1 ASN 220 HA 0.01 0.14 0.82 -0.75 4.76 4.98 3h5xA1 ASN 220 HB2 -0.00 0.16 0.09 -0.04 2.88 3.08 3h5xA1 ASN 220 HB3 -0.02 0.01 0.22 -0.04 2.79 2.95 3h5xA1 ASN 220 HD21 -0.03 0.05 0.02 -0.04 7.03 7.03 3h5xA1 ASN 220 HD22 -0.02 0.09 0.04 -0.04 7.74 7.81 3h5xA1 MET 221 H 0.01 0.26 0.09 -0.55 8.47 8.28 3h5xA1 MET 221 HA -0.01 0.07 0.24 -0.75 4.52 4.07 3h5xA1 MET 221 HB2 0.04 0.05 0.05 -0.04 2.15 2.26 3h5xA1 MET 221 HB3 0.03 -0.00 0.09 -0.04 2.03 2.11 3h5xA1 MET 221 HG2 0.10 0.05 -0.07 -0.04 2.63 2.67 3h5xA1 MET 221 HG3 0.10 0.03 -0.17 -0.04 2.56 2.48 3h5xA1 MET 221 HE3 0.23 0.03 -0.10 -0.04 2.10 2.22 3h5xA1 ASN 222 H -0.02 0.03 -0.16 -0.55 8.53 7.84 3h5xA1 ASN 222 HA -0.03 0.14 0.40 -0.75 4.76 4.52 3h5xA1 ASN 222 HB2 -0.05 -0.07 0.10 -0.04 2.88 2.82 3h5xA1 ASN 222 HB3 -0.08 -0.03 0.05 -0.04 2.79 2.68 3h5xA1 ASN 222 HD21 -0.34 0.33 0.07 -0.04 7.03 7.05 3h5xA1 ASN 222 HD22 -0.21 -0.12 -0.05 -0.04 7.74 7.32 3h5xA1 GLU 223 H -0.05 -0.05 -0.20 -0.55 8.60 7.75 3h5xA1 GLU 223 HA -0.06 0.26 0.61 -0.75 4.29 4.34 3h5xA1 GLU 223 HB2 -0.04 -0.08 0.10 -0.04 2.09 2.03 3h5xA1 GLU 223 HB3 -0.04 0.04 0.01 -0.04 1.99 1.96 3h5xA1 GLU 223 HG2 -0.08 0.09 -0.03 -0.04 2.34 2.28 3h5xA1 GLU 223 HG3 -0.08 -0.09 -0.07 -0.04 2.34 2.06 3h5xA1 ASP 224 H -0.06 0.60 0.10 -0.55 8.40 8.50 3h5xA1 ASP 224 HA -0.07 0.15 0.69 -0.75 4.63 4.65 3h5xA1 ASP 224 HB2 -0.07 0.05 0.03 -0.04 2.71 2.68 3h5xA1 ASP 224 HB3 -0.08 0.04 0.01 -0.04 2.70 2.62 3h5xA1 GLY 225 H -0.12 0.25 -0.08 -0.55 8.43 7.94 3h5xA1 GLY 225 HA2 -0.75 -0.05 0.30 -0.51 4.01 3.00 3h5xA1 GLY 225 HA3 -0.26 0.20 0.30 -0.51 4.01 3.74 3h5xA1 PRO 226 HA 0.24 0.05 0.36 -0.51 4.44 4.57 3h5xA1 PRO 226 HB2 0.06 0.00 0.03 -0.04 2.28 2.33 3h5xA1 PRO 226 HB3 0.16 0.03 0.13 -0.04 2.02 2.30 3h5xA1 PRO 226 HG2 0.03 0.14 0.09 -0.04 2.03 2.25 3h5xA1 PRO 226 HG3 0.12 0.11 0.14 -0.04 2.03 2.36 3h5xA1 PRO 226 HD2 -0.04 0.09 -0.57 -0.04 3.68 3.12 3h5xA1 PRO 226 HD3 0.00 0.15 -0.02 -0.04 3.65 3.75 3h5xA1 ILE 227 H -0.05 0.26 -0.25 -0.55 8.25 7.66 3h5xA1 ILE 227 HA 0.01 0.05 0.50 -0.75 4.18 3.98 3h5xA1 ILE 227 HB -0.06 0.10 0.16 -0.04 1.89 2.05 3h5xA1 ILE 227 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 3h5xA1 ILE 227 HG13 -0.00 -0.02 0.05 -0.04 1.21 1.19 3h5xA1 ILE 227 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 3h5xA1 ILE 227 HD13 -0.02 0.00 0.06 -0.04 0.88 0.88 3h5xA1 ILE 228 H -0.20 0.55 -0.04 -0.55 8.25 8.02 3h5xA1 ILE 228 HA -0.11 0.11 0.38 -0.75 4.18 3.81 3h5xA1 ILE 228 HB -0.45 -0.02 0.04 -0.04 1.89 1.42 3h5xA1 ILE 228 HG12 -0.13 0.17 0.02 -0.04 1.49 1.51 3h5xA1 ILE 228 HG13 -0.14 -0.01 0.04 -0.04 1.21 1.06 3h5xA1 ILE 228 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 3h5xA1 ILE 228 HD13 -0.12 -0.04 -0.11 -0.04 0.88 0.57 3h5xA1 PHE 229 H -0.36 0.73 -0.08 -0.55 8.34 8.08 3h5xA1 PHE 229 HA -0.31 0.02 0.32 -0.75 4.62 3.89 3h5xA1 PHE 229 HB2 -0.05 0.08 -0.04 -0.04 3.15 3.10 3h5xA1 PHE 229 HB3 -0.49 -0.08 -0.09 -0.04 3.06 2.36 3h5xA1 PHE 229 HD2 -0.12 -0.01 -0.29 -0.04 7.28 6.82 3h5xA1 PHE 229 HE2 -0.10 -0.04 -0.23 -0.04 7.38 6.96 3h5xA1 PHE 229 HZ 0.07 -0.02 -0.16 -0.04 7.32 7.16 3h5xA1 GLU 230 H -0.04 0.43 -0.33 -0.55 8.60 8.12 3h5xA1 GLU 230 HA -0.40 -0.03 0.43 -0.75 4.29 3.53 3h5xA1 GLU 230 HB2 0.21 0.14 0.20 -0.04 2.09 2.60 3h5xA1 GLU 230 HB3 0.05 0.10 0.12 -0.04 1.99 2.22 3h5xA1 GLU 230 HG2 0.31 -0.06 0.05 -0.04 2.34 2.60 3h5xA1 GLU 230 HG3 0.21 -0.02 0.03 -0.04 2.34 2.52 3h5xA1 ARG 231 H -0.06 0.47 -0.23 -0.55 8.46 8.09 3h5xA1 ARG 231 HA -0.02 -0.00 0.37 -0.75 4.34 3.93 3h5xA1 ARG 231 HB2 -0.10 0.14 0.13 -0.04 1.90 2.04 3h5xA1 ARG 231 HB3 -0.07 -0.03 -0.04 -0.04 1.80 1.61 3h5xA1 ARG 231 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.52 3h5xA1 ARG 231 HG3 -0.05 0.25 0.08 -0.04 1.67 1.92 3h5xA1 ARG 231 HD2 -0.09 0.07 -0.02 -0.04 3.22 3.14 3h5xA1 ARG 231 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 3h5xA1 HIS 232 H 0.01 0.52 -0.16 -0.55 8.41 8.23 3h5xA1 HIS 232 HA -0.04 0.02 0.38 -0.75 4.63 4.24 3h5xA1 HIS 232 HB2 -0.24 0.09 0.07 -0.04 3.26 3.13 3h5xA1 HIS 232 HB3 -0.18 -0.07 -0.16 -0.04 3.20 2.74 3h5xA1 HIS 232 HD2 -0.16 0.19 -0.22 -0.04 6.97 6.73 3h5xA1 HIS 232 HE1 -0.33 0.13 -0.21 -0.04 7.75 7.30 3h5xA1 SER 233 H -0.23 0.44 -0.38 -0.55 8.46 7.75 3h5xA1 SER 233 HA -0.10 -0.03 0.17 -0.75 4.49 3.77 3h5xA1 SER 233 HB2 0.02 -0.14 0.06 -0.04 3.95 3.85 3h5xA1 SER 233 HB3 -1.03 0.04 0.07 -0.04 3.93 2.97 3h5xA1 ARG 234 H 0.03 0.33 -0.54 -0.55 8.46 7.73 3h5xA1 ARG 234 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 3h5xA1 ARG 234 HB2 -0.19 0.16 -0.01 -0.04 1.90 1.82 3h5xA1 ARG 234 HB3 -0.19 -0.11 0.05 -0.04 1.80 1.50 3h5xA1 ARG 234 HG2 -0.02 -0.10 -0.01 -0.04 1.67 1.51 3h5xA1 ARG 234 HG3 -0.02 0.26 0.06 -0.04 1.67 1.94 3h5xA1 ARG 234 HD2 -0.09 0.04 0.01 -0.04 3.22 3.14 3h5xA1 ARG 234 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.02 3h5xA1 TYR 235 H 0.25 0.45 -0.40 -0.55 8.29 8.04 3h5xA1 TYR 235 HA -0.09 0.03 0.54 -0.75 4.56 4.28 3h5xA1 TYR 235 HB2 -0.09 0.18 -0.05 -0.04 3.06 3.06 3h5xA1 TYR 235 HB3 -0.14 -0.15 -0.20 -0.04 2.98 2.45 3h5xA1 TYR 235 HD2 -0.09 0.02 -0.10 -0.04 7.15 6.94 3h5xA1 TYR 235 HE2 -0.14 0.02 -0.27 -0.04 6.85 6.42 3h5xA1 ARG 236 H -0.08 0.07 0.07 -0.55 8.46 7.97 3h5xA1 ARG 236 HA -0.23 0.15 0.43 -0.75 4.34 3.94 3h5xA1 ARG 236 HB2 -0.27 -0.02 0.12 -0.04 1.90 1.69 3h5xA1 ARG 236 HB3 -0.50 0.03 0.22 -0.04 1.80 1.51 3h5xA1 ARG 236 HG2 -2.07 -0.02 -0.18 -0.04 1.67 -0.65 3h5xA1 ARG 236 HG3 -0.51 0.00 0.08 -0.04 1.67 1.20 3h5xA1 ARG 236 HD2 -0.21 -0.00 0.03 -0.04 3.22 3.00 3h5xA1 ARG 236 HD3 -0.28 0.02 0.00 -0.04 3.22 2.92 3h5xA1 TYR 237 H -0.17 0.48 0.22 -0.55 8.29 8.28 3h5xA1 TYR 237 HA -0.13 0.31 1.04 -0.75 4.56 5.03 3h5xA1 TYR 237 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.02 3h5xA1 TYR 237 HB3 0.02 -0.06 -0.02 -0.04 2.98 2.87 3h5xA1 TYR 237 HD2 0.01 0.08 -0.24 -0.04 7.15 6.97 3h5xA1 TYR 237 HE2 0.02 0.01 -0.21 -0.04 6.85 6.63 3h5xA1 HIS 238 H 0.17 0.60 0.34 -0.55 8.41 8.99 3h5xA1 HIS 238 HA 0.04 0.35 1.11 -0.75 4.63 5.38 3h5xA1 HIS 238 HB2 0.02 -0.06 -0.09 -0.04 3.26 3.09 3h5xA1 HIS 238 HB3 -0.05 -0.03 -0.07 -0.04 3.20 3.01 3h5xA1 HIS 238 HD2 0.04 -0.08 -0.62 -0.04 6.97 6.26 3h5xA1 HIS 238 HE1 0.01 0.40 -0.22 -0.04 7.75 7.91 3h5xA1 TYR 239 H -0.08 0.72 0.34 -0.55 8.29 8.71 3h5xA1 TYR 239 HA 0.07 0.12 0.68 -0.75 4.56 4.68 3h5xA1 TYR 239 HB2 0.04 0.09 0.14 -0.04 3.06 3.29 3h5xA1 TYR 239 HB3 0.06 -0.03 -0.02 -0.04 2.98 2.95 3h5xA1 TYR 239 HD2 0.07 0.07 -0.27 -0.04 7.15 6.97 3h5xA1 TYR 239 HE2 0.14 -0.01 -0.16 -0.04 6.85 6.78 3h5xA1 ASP 240 H 0.11 0.14 0.21 -0.55 8.40 8.32 3h5xA1 ASP 240 HA 0.03 0.26 0.98 -0.75 4.63 5.14 3h5xA1 ASP 240 HB2 0.05 0.08 0.35 -0.04 2.71 3.15 3h5xA1 ASP 240 HB3 -0.03 0.00 0.26 -0.04 2.70 2.90 3h5xA1 ALA 241 H 0.12 0.37 0.34 -0.55 8.40 8.68 3h5xA1 ALA 241 HA 0.03 0.10 0.61 -0.75 4.34 4.32 3h5xA1 ALA 241 HB3 0.08 0.03 -0.15 -0.04 1.41 1.33 3h5xA1 ASP 242 H -0.11 0.24 0.17 -0.55 8.40 8.16 3h5xA1 ASP 242 HA 0.06 0.15 0.96 -0.75 4.63 5.04 3h5xA1 ASP 242 HB2 0.01 0.01 -0.01 -0.04 2.71 2.69 3h5xA1 ASP 242 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 3h5xA1 TYR 243 H 0.30 0.21 0.08 -0.55 8.29 8.33 3h5xA1 TYR 243 HA 0.11 0.32 0.80 -0.75 4.56 5.03 3h5xA1 TYR 243 HB2 0.34 -0.08 0.05 -0.04 3.06 3.32 3h5xA1 TYR 243 HB3 0.30 0.07 -0.10 -0.04 2.98 3.21 3h5xA1 TYR 243 HD2 0.10 0.02 -0.14 -0.04 7.15 7.09 3h5xA1 TYR 243 HE2 0.18 0.05 -0.14 -0.04 6.85 6.90 3h5xA1 SER 244 H 0.13 0.62 0.22 -0.55 8.46 8.89 3h5xA1 SER 244 HA 0.09 0.01 0.71 -0.75 4.49 4.55 3h5xA1 SER 244 HB2 0.05 0.08 0.11 -0.04 3.95 4.14 3h5xA1 SER 244 HB3 0.04 -0.01 0.01 -0.04 3.93 3.92 3h5xA1 ARG 245 H 0.09 0.13 0.15 -0.55 8.46 8.27 3h5xA1 ARG 245 HA 0.05 -0.03 0.33 -0.75 4.34 3.94 3h5xA1 ARG 245 HB2 0.01 -0.01 -0.09 -0.04 1.90 1.77 3h5xA1 ARG 245 HB3 -0.01 0.23 -0.46 -0.04 1.80 1.52 3h5xA1 ARG 245 HG2 -0.14 0.07 0.05 -0.04 1.67 1.61 3h5xA1 ARG 245 HG3 -0.08 -0.13 0.09 -0.04 1.67 1.50 3h5xA1 ARG 245 HD2 -0.08 0.06 0.01 -0.04 3.22 3.17 3h5xA1 ARG 245 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3h5xA1 TRP 246 H 0.26 0.08 -0.29 -0.55 7.97 7.48 3h5xA1 TRP 246 HA -0.10 0.15 0.20 -0.75 4.62 4.12 3h5xA1 TRP 246 HB2 -0.03 0.05 0.00 -0.04 3.23 3.21 3h5xA1 TRP 246 HB3 -0.04 -0.12 0.08 -0.04 3.23 3.11 3h5xA1 TRP 246 HD1 -0.12 -0.06 -0.19 -0.04 7.22 6.80 3h5xA1 TRP 246 HE1 -0.20 -0.00 -0.12 -0.04 10.20 9.84 3h5xA1 TRP 246 HE3 -0.49 -0.04 -0.05 -0.04 7.59 6.97 3h5xA1 TRP 246 HZ2 -0.31 0.02 -0.15 -0.04 7.44 6.96 3h5xA1 TRP 246 HZ3 -1.66 0.00 -0.07 -0.04 7.13 5.36 3h5xA1 TRP 246 HH2 -0.81 0.01 -0.07 -0.04 7.19 6.28 3h5xA1 ASP 247 H 0.16 0.03 -0.11 -0.55 8.40 7.94 3h5xA1 ASP 247 HA -0.18 0.03 0.36 -0.75 4.63 4.08 3h5xA1 ASP 247 HB2 0.14 -0.00 0.13 -0.04 2.71 2.93 3h5xA1 ASP 247 HB3 0.07 0.28 0.16 -0.04 2.70 3.17 3h5xA1 SER 248 H -0.29 0.04 -0.21 -0.55 8.46 7.45 3h5xA1 SER 248 HA -1.80 0.07 0.40 -0.75 4.49 2.40 3h5xA1 SER 248 HB2 -0.71 0.02 -0.12 -0.04 3.95 3.10 3h5xA1 SER 248 HB3 -0.58 -0.10 0.07 -0.04 3.93 3.28 3h5xA1 THR 249 H -0.41 0.30 -0.45 -0.55 8.28 7.18 3h5xA1 THR 249 HA -0.28 0.26 0.76 -0.75 4.39 4.37 3h5xA1 THR 249 HB -0.26 0.16 0.06 -0.04 4.32 4.25 3h5xA1 THR 249 HG23 -0.16 0.01 -0.03 -0.04 1.22 1.00 3h5xA1 GLN 250 H -0.46 0.29 -0.16 -0.55 8.47 7.59 3h5xA1 GLN 250 HA -0.52 0.03 0.33 -0.75 4.36 3.46 3h5xA1 GLN 250 HB2 -0.40 -0.03 0.04 -0.04 2.15 1.72 3h5xA1 GLN 250 HB3 -0.41 -0.04 -0.09 -0.04 2.02 1.44 3h5xA1 GLN 250 HG2 -0.75 0.14 0.03 -0.04 2.40 1.78 3h5xA1 GLN 250 HG3 -0.46 -0.10 -0.05 -0.04 2.39 1.74 3h5xA1 GLN 250 HE21 -2.46 -0.03 -0.14 -0.04 6.97 4.30 3h5xA1 GLN 250 HE22 -2.08 0.26 -0.11 -0.04 7.69 5.71 3h5xA1 GLN 251 H -0.28 0.11 0.21 -0.55 8.47 7.96 3h5xA1 GLN 251 HA -0.15 0.25 0.94 -0.75 4.36 4.64 3h5xA1 GLN 251 HB2 -0.18 -0.11 0.22 -0.04 2.15 2.04 3h5xA1 GLN 251 HB3 -0.12 -0.14 0.10 -0.04 2.02 1.82 3h5xA1 GLN 251 HG2 -0.13 0.06 0.03 -0.04 2.40 2.33 3h5xA1 GLN 251 HG3 -0.19 0.18 0.04 -0.04 2.39 2.38 3h5xA1 GLN 251 HE21 -0.10 0.30 -0.44 -0.04 6.97 6.69 3h5xA1 GLN 251 HE22 -0.12 0.41 0.03 -0.04 7.69 7.98 3h5xA1 ARG 252 H -0.09 0.31 0.22 -0.55 8.46 8.35 3h5xA1 ARG 252 HA -0.05 0.06 0.44 -0.75 4.34 4.03 3h5xA1 ARG 252 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.98 3h5xA1 ARG 252 HB3 0.02 0.04 0.10 -0.04 1.80 1.91 3h5xA1 ARG 252 HG2 -0.07 -0.17 0.13 -0.04 1.67 1.52 3h5xA1 ARG 252 HG3 -0.01 0.42 0.26 -0.04 1.67 2.29 3h5xA1 ARG 252 HD2 0.04 0.27 0.06 -0.04 3.22 3.56 3h5xA1 ARG 252 HD3 0.02 -0.22 0.01 -0.04 3.22 3.00 3h5xA1 ALA 253 H -0.06 0.13 -0.19 -0.55 8.40 7.74 3h5xA1 ALA 253 HA -0.02 0.10 0.50 -0.75 4.34 4.16 3h5xA1 ALA 253 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 3h5xA1 VAL 254 H -0.10 0.21 -0.20 -0.55 8.24 7.60 3h5xA1 VAL 254 HA -0.07 0.06 0.55 -0.75 4.13 3.93 3h5xA1 VAL 254 HB -0.16 0.11 0.18 -0.04 2.12 2.20 3h5xA1 VAL 254 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 3h5xA1 VAL 254 HG23 -0.20 0.00 0.05 -0.04 0.95 0.76 3h5xA1 LEU 255 H -0.06 0.52 0.00 -0.55 8.37 8.28 3h5xA1 LEU 255 HA 0.14 -0.01 0.37 -0.75 4.35 4.10 3h5xA1 LEU 255 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 3h5xA1 LEU 255 HB3 0.20 0.00 -0.03 -0.04 1.64 1.77 3h5xA1 LEU 255 HG -0.26 0.09 -0.15 -0.04 1.64 1.28 3h5xA1 LEU 255 HD13 -0.54 0.00 -0.30 -0.04 0.93 0.04 3h5xA1 LEU 255 HD23 -0.67 -0.03 -0.11 -0.04 0.89 0.04 3h5xA1 ALA 256 H 0.07 0.56 -0.35 -0.55 8.40 8.13 3h5xA1 ALA 256 HA 0.11 0.04 0.48 -0.75 4.34 4.22 3h5xA1 ALA 256 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 3h5xA1 ALA 257 H 0.02 0.38 -0.16 -0.55 8.40 8.10 3h5xA1 ALA 257 HA -0.00 0.01 0.48 -0.75 4.34 4.07 3h5xA1 ALA 257 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 3h5xA1 ALA 258 H 0.10 0.47 -0.24 -0.55 8.40 8.18 3h5xA1 ALA 258 HA 0.05 0.01 0.37 -0.75 4.34 4.02 3h5xA1 ALA 258 HB3 0.31 0.03 0.02 -0.04 1.41 1.73 3h5xA1 LEU 259 H 0.08 0.55 -0.16 -0.55 8.37 8.29 3h5xA1 LEU 259 HA -0.34 -0.03 0.43 -0.75 4.35 3.65 3h5xA1 LEU 259 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 3h5xA1 LEU 259 HB3 -0.17 -0.07 -0.04 -0.04 1.64 1.32 3h5xA1 LEU 259 HG -0.74 0.05 0.01 -0.04 1.64 0.92 3h5xA1 LEU 259 HD13 -0.24 0.02 -0.06 -0.04 0.93 0.61 3h5xA1 LEU 259 HD23 -0.98 -0.03 -0.02 -0.04 0.89 -0.18 3h5xA1 GLU 260 H -0.01 0.57 -0.22 -0.55 8.60 8.39 3h5xA1 GLU 260 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 3h5xA1 GLU 260 HB2 -0.01 0.16 0.16 -0.04 2.09 2.36 3h5xA1 GLU 260 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 3h5xA1 GLU 260 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 3h5xA1 GLU 260 HG3 -0.00 0.27 0.08 -0.04 2.34 2.64 3h5xA1 ILE 261 H -0.00 0.44 -0.28 -0.55 8.25 7.86 3h5xA1 ILE 261 HA 0.07 0.02 0.40 -0.75 4.18 3.91 3h5xA1 ILE 261 HB 0.01 0.18 0.12 -0.04 1.89 2.17 3h5xA1 ILE 261 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 3h5xA1 ILE 261 HG13 -0.01 0.08 0.05 -0.04 1.21 1.28 3h5xA1 ILE 261 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.81 3h5xA1 ILE 261 HD13 -0.11 -0.03 -0.03 -0.04 0.88 0.67 3h5xA1 MET 262 H -0.04 0.40 -0.16 -0.55 8.47 8.13 3h5xA1 MET 262 HA 0.05 0.01 0.36 -0.75 4.52 4.18 3h5xA1 MET 262 HB2 -0.32 0.11 0.15 -0.04 2.15 2.05 3h5xA1 MET 262 HB3 -0.51 -0.07 -0.05 -0.04 2.03 1.36 3h5xA1 MET 262 HG2 -0.20 -0.06 -0.06 -0.04 2.63 2.26 3h5xA1 MET 262 HG3 -0.11 0.11 0.00 -0.04 2.56 2.52 3h5xA1 MET 262 HE3 -0.97 -0.01 -0.08 -0.04 2.10 1.00 3h5xA1 VAL 263 H 0.03 0.72 -0.11 -0.55 8.24 8.33 3h5xA1 VAL 263 HA 0.21 -0.05 0.34 -0.75 4.13 3.88 3h5xA1 VAL 263 HB 0.03 0.13 0.12 -0.04 2.12 2.35 3h5xA1 VAL 263 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 3h5xA1 VAL 263 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 3h5xA1 LYS 264 H -0.00 0.55 -0.16 -0.55 8.42 8.25 3h5xA1 LYS 264 HA -0.12 -0.05 0.36 -0.75 4.32 3.76 3h5xA1 LYS 264 HB2 -0.13 0.00 0.12 -0.04 1.87 1.83 3h5xA1 LYS 264 HB3 -0.23 0.13 0.13 -0.04 1.79 1.78 3h5xA1 LYS 264 HG2 -0.81 0.05 -0.16 -0.04 1.46 0.50 3h5xA1 LYS 264 HG3 -0.28 -0.07 0.05 -0.04 1.46 1.13 3h5xA1 LYS 264 HD2 -0.16 -0.04 -0.02 -0.04 1.69 1.43 3h5xA1 LYS 264 HD3 -0.31 0.01 -0.02 -0.04 1.68 1.32 3h5xA1 LYS 264 HE2 -0.12 -0.05 -0.03 -0.04 2.99 2.75 3h5xA1 LYS 264 HE3 -0.33 0.04 -0.04 -0.04 2.99 2.62 3h5xA1 PHE 265 H 0.15 0.35 -0.36 -0.55 8.34 7.92 3h5xA1 PHE 265 HA 0.02 0.16 0.71 -0.75 4.62 4.76 3h5xA1 PHE 265 HB2 0.02 0.04 0.05 -0.04 3.15 3.21 3h5xA1 PHE 265 HB3 0.02 -0.05 0.11 -0.04 3.06 3.10 3h5xA1 PHE 265 HD2 -0.00 0.16 -0.03 -0.04 7.28 7.37 3h5xA1 PHE 265 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 3h5xA1 PHE 265 HZ -0.02 0.10 0.06 -0.04 7.32 7.42 3h5xA1 SER 266 H 0.11 0.35 -0.28 -0.55 8.46 8.10 3h5xA1 SER 266 HA 0.11 -0.03 0.61 -0.75 4.49 4.41 3h5xA1 SER 266 HB2 0.01 0.11 0.20 -0.04 3.95 4.23 3h5xA1 SER 266 HB3 0.20 0.07 0.09 -0.04 3.93 4.26 3h5xA1 SER 267 H 0.03 0.10 0.16 -0.55 8.46 8.19 3h5xA1 SER 267 HA 0.07 0.18 0.44 -0.75 4.49 4.42 3h5xA1 SER 267 HB2 0.08 -0.05 -0.01 -0.04 3.95 3.93 3h5xA1 SER 267 HB3 0.07 0.15 -0.15 -0.04 3.93 3.95 3h5xA1 GLU 268 H 0.02 0.11 -0.17 -0.55 8.60 8.01 3h5xA1 GLU 268 HA 0.15 0.27 0.90 -0.75 4.29 4.86 3h5xA1 GLU 268 HB2 -0.07 0.00 0.18 -0.04 2.09 2.16 3h5xA1 GLU 268 HB3 -0.47 -0.10 0.15 -0.04 1.99 1.53 3h5xA1 GLU 268 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 3h5xA1 GLU 268 HG3 0.10 0.22 -0.25 -0.04 2.34 2.36 3h5xA1 PRO 269 HA 0.02 0.11 0.32 -0.51 4.44 4.37 3h5xA1 PRO 269 HB2 0.07 -0.08 0.04 -0.04 2.28 2.26 3h5xA1 PRO 269 HB3 0.01 0.08 -0.00 -0.04 2.02 2.07 3h5xA1 PRO 269 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 3h5xA1 PRO 269 HG3 0.02 0.33 0.02 -0.04 2.03 2.35 3h5xA1 PRO 269 HD2 0.15 0.03 0.07 -0.04 3.68 3.89 3h5xA1 PRO 269 HD3 0.07 0.32 -0.62 -0.04 3.65 3.39 3h5xA1 HIS 270 H 0.67 0.14 -0.21 -0.55 8.41 8.46 3h5xA1 HIS 270 HA -0.06 0.07 0.41 -0.75 4.63 4.31 3h5xA1 HIS 270 HB2 -0.07 0.05 0.01 -0.04 3.26 3.21 3h5xA1 HIS 270 HB3 -0.05 0.01 0.08 -0.04 3.20 3.19 3h5xA1 HIS 270 HD2 -0.08 0.04 -0.03 -0.04 6.97 6.85 3h5xA1 HIS 270 HE1 -0.03 0.09 0.08 -0.04 7.75 7.85 3h5xA1 LEU 271 H -0.70 0.23 -0.17 -0.55 8.37 7.19 3h5xA1 LEU 271 HA -0.35 0.14 0.62 -0.75 4.35 4.01 3h5xA1 LEU 271 HB2 -0.60 0.03 0.13 -0.04 1.64 1.16 3h5xA1 LEU 271 HB3 -1.14 0.06 0.07 -0.04 1.64 0.58 3h5xA1 LEU 271 HG -1.04 -0.12 0.02 -0.04 1.64 0.46 3h5xA1 LEU 271 HD13 -0.58 -0.00 0.01 -0.04 0.93 0.32 3h5xA1 LEU 271 HD23 -0.37 0.08 -0.05 -0.04 0.89 0.50 3h5xA1 ALA 272 H -0.18 0.61 0.04 -0.55 8.40 8.33 3h5xA1 ALA 272 HA -0.19 -0.01 0.46 -0.75 4.34 3.84 3h5xA1 ALA 272 HB3 -0.21 0.03 0.03 -0.04 1.41 1.22 3h5xA1 GLN 273 H -0.06 0.56 -0.27 -0.55 8.47 8.16 3h5xA1 GLN 273 HA 0.01 -0.01 0.40 -0.75 4.36 4.00 3h5xA1 GLN 273 HB2 -0.01 0.05 0.09 -0.04 2.15 2.25 3h5xA1 GLN 273 HB3 -0.03 0.22 0.08 -0.04 2.02 2.25 3h5xA1 GLN 273 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.29 3h5xA1 GLN 273 HG3 -0.01 -0.05 -0.33 -0.04 2.39 1.96 3h5xA1 GLN 273 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3h5xA1 GLN 273 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 3h5xA1 VAL 274 H -0.07 0.37 -0.39 -0.55 8.24 7.60 3h5xA1 VAL 274 HA -0.02 0.04 0.40 -0.75 4.13 3.79 3h5xA1 VAL 274 HB -0.07 0.14 0.06 -0.04 2.12 2.21 3h5xA1 VAL 274 HG13 -0.02 -0.03 -0.43 -0.04 0.97 0.44 3h5xA1 VAL 274 HG23 -0.06 0.05 0.03 -0.04 0.95 0.93 3h5xA1 VAL 275 H -0.03 0.32 -0.10 -0.55 8.24 7.87 3h5xA1 VAL 275 HA 0.02 0.02 0.43 -0.75 4.13 3.85 3h5xA1 VAL 275 HB -0.10 0.12 0.11 -0.04 2.12 2.21 3h5xA1 VAL 275 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 3h5xA1 VAL 275 HG23 0.06 0.06 0.02 -0.04 0.95 1.04 3h5xA1 ALA 276 H 0.04 0.60 -0.22 -0.55 8.40 8.27 3h5xA1 ALA 276 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 3h5xA1 ALA 276 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3h5xA1 GLU 277 H 0.00 0.49 -0.17 -0.55 8.60 8.37 3h5xA1 GLU 277 HA 0.01 0.01 0.51 -0.75 4.29 4.07 3h5xA1 GLU 277 HB2 0.01 -0.05 0.03 -0.04 2.09 2.05 3h5xA1 GLU 277 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 3h5xA1 GLU 277 HG2 -0.00 0.17 0.29 -0.04 2.34 2.75 3h5xA1 GLU 277 HG3 0.00 0.06 0.10 -0.04 2.34 2.46 3h5xA1 ASP 278 H 0.02 0.39 -0.28 -0.55 8.40 7.99 3h5xA1 ASP 278 HA 0.03 0.01 0.46 -0.75 4.63 4.38 3h5xA1 ASP 278 HB2 0.02 0.11 0.22 -0.04 2.71 3.02 3h5xA1 ASP 278 HB3 0.03 0.04 0.18 -0.04 2.70 2.90 3h5xA1 LEU 279 H 0.02 0.35 -0.13 -0.55 8.37 8.06 3h5xA1 LEU 279 HA 0.15 0.04 0.55 -0.75 4.35 4.34 3h5xA1 LEU 279 HB2 -0.19 0.06 0.06 -0.04 1.64 1.53 3h5xA1 LEU 279 HB3 0.00 -0.06 0.01 -0.04 1.64 1.56 3h5xA1 LEU 279 HG 0.00 0.21 -0.02 -0.04 1.64 1.79 3h5xA1 LEU 279 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.54 3h5xA1 LEU 279 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.90 3h5xA1 LEU 280 H 0.05 0.34 -0.22 -0.55 8.37 8.00 3h5xA1 LEU 280 HA 0.23 0.04 0.51 -0.75 4.35 4.37 3h5xA1 LEU 280 HB2 0.08 -0.03 0.06 -0.04 1.64 1.71 3h5xA1 LEU 280 HB3 0.06 0.06 0.09 -0.04 1.64 1.80 3h5xA1 LEU 280 HG 0.07 0.02 -0.05 -0.04 1.64 1.64 3h5xA1 LEU 280 HD13 0.18 0.02 -0.04 -0.04 0.93 1.04 3h5xA1 LEU 280 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 3h5xA1 SER 281 H 0.07 0.27 -0.20 -0.55 8.46 8.06 3h5xA1 SER 281 HA 0.05 -0.05 0.39 -0.75 4.49 4.13 3h5xA1 SER 281 HB2 0.06 0.11 0.05 -0.04 3.95 4.13 3h5xA1 SER 281 HB3 0.05 -0.04 0.05 -0.04 3.93 3.94 3h5xA1 PRO 282 HA 0.06 0.14 0.36 -0.51 4.44 4.49 3h5xA1 PRO 282 HB2 0.06 -0.05 -0.06 -0.04 2.28 2.19 3h5xA1 PRO 282 HB3 0.06 -0.04 -0.17 -0.04 2.02 1.83 3h5xA1 PRO 282 HG2 0.04 -0.03 0.05 -0.04 2.03 2.04 3h5xA1 PRO 282 HG3 0.04 0.05 0.10 -0.04 2.03 2.17 3h5xA1 PRO 282 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 3h5xA1 PRO 282 HD3 0.04 0.13 0.21 -0.04 3.65 3.99 3h5xA1 SER 283 H 0.09 0.71 0.27 -0.55 8.46 8.98 3h5xA1 SER 283 HA 0.24 0.13 0.47 -0.75 4.49 4.58 3h5xA1 SER 283 HB2 0.11 -0.01 0.20 -0.04 3.95 4.21 3h5xA1 SER 283 HB3 0.20 -0.12 -0.05 -0.04 3.93 3.92 3h5xA1 VAL 284 H 0.19 0.28 0.24 -0.55 8.24 8.41 3h5xA1 VAL 284 HA 0.12 0.27 0.89 -0.75 4.13 4.65 3h5xA1 VAL 284 HB 0.03 0.12 0.30 -0.04 2.12 2.54 3h5xA1 VAL 284 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 3h5xA1 VAL 284 HG23 0.04 0.02 0.01 -0.04 0.95 0.99 3h5xA1 VAL 285 H 0.11 0.67 0.32 -0.55 8.24 8.79 3h5xA1 VAL 285 HA 0.16 0.20 1.03 -0.75 4.13 4.77 3h5xA1 VAL 285 HB 0.23 0.05 -0.26 -0.04 2.12 2.10 3h5xA1 VAL 285 HG13 -0.12 0.02 -0.09 -0.04 0.97 0.74 3h5xA1 VAL 285 HG23 -0.28 -0.03 -0.34 -0.04 0.95 0.26 3h5xA1 ASP 286 H 0.04 0.78 0.32 -0.55 8.40 8.99 3h5xA1 ASP 286 HA -0.00 0.15 0.83 -0.75 4.63 4.85 3h5xA1 ASP 286 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 3h5xA1 ASP 286 HB3 0.05 -0.01 0.35 -0.04 2.70 3.05 3h5xA1 VAL 287 H -0.03 0.74 0.32 -0.55 8.24 8.71 3h5xA1 VAL 287 HA -0.07 0.19 0.88 -0.75 4.13 4.38 3h5xA1 VAL 287 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 3h5xA1 VAL 287 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.73 3h5xA1 VAL 287 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.83 3h5xA1 GLY 288 H -0.06 0.05 -0.35 -0.55 8.43 7.52 3h5xA1 GLY 288 HA2 -0.08 0.10 0.21 -0.51 4.01 3.73 3h5xA1 GLY 288 HA3 -0.09 0.16 0.65 -0.51 4.01 4.22 3h5xA1 ASP 289 H -0.18 0.28 -0.03 -0.55 8.40 7.93 3h5xA1 ASP 289 HA -0.33 0.16 0.57 -0.75 4.63 4.28 3h5xA1 ASP 289 HB2 -0.42 0.01 0.07 -0.04 2.71 2.32 3h5xA1 ASP 289 HB3 -0.93 0.03 0.04 -0.04 2.70 1.80 3h5xA1 PHE 290 H -0.17 0.08 -0.28 -0.55 8.34 7.41 3h5xA1 PHE 290 HA -0.12 0.28 0.93 -0.75 4.62 4.96 3h5xA1 PHE 290 HB2 -0.44 -0.08 -0.12 -0.04 3.15 2.46 3h5xA1 PHE 290 HB3 -0.20 0.16 -0.06 -0.04 3.06 2.92 3h5xA1 PHE 290 HD2 -0.54 0.03 -0.10 -0.04 7.28 6.64 3h5xA1 PHE 290 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 3h5xA1 PHE 290 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 3h5xA1 THR 291 H 0.08 0.72 -0.07 -0.55 8.28 8.46 3h5xA1 THR 291 HA 0.01 0.14 0.86 -0.75 4.39 4.65 3h5xA1 THR 291 HB 0.02 -0.03 -0.06 -0.04 4.32 4.20 3h5xA1 THR 291 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.97 3h5xA1 ILE 292 H 0.03 0.64 0.27 -0.55 8.25 8.63 3h5xA1 ILE 292 HA 0.03 0.16 1.10 -0.75 4.18 4.71 3h5xA1 ILE 292 HB 0.05 0.13 -0.02 -0.04 1.89 2.01 3h5xA1 ILE 292 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 3h5xA1 ILE 292 HG13 0.05 0.03 -0.33 -0.04 1.21 0.92 3h5xA1 ILE 292 HG23 -0.00 -0.05 -0.33 -0.04 0.93 0.50 3h5xA1 ILE 292 HD13 0.10 -0.00 -0.15 -0.04 0.88 0.78 3h5xA1 SER 293 H 0.05 0.51 0.21 -0.55 8.46 8.68 3h5xA1 SER 293 HA 0.09 0.26 0.88 -0.75 4.49 4.97 3h5xA1 SER 293 HB2 0.05 -0.05 -0.12 -0.04 3.95 3.78 3h5xA1 SER 293 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 3h5xA1 ILE 294 H 0.15 0.75 0.18 -0.55 8.25 8.78 3h5xA1 ILE 294 HA 0.11 0.17 1.02 -0.75 4.18 4.73 3h5xA1 ILE 294 HB 0.31 -0.00 0.17 -0.04 1.89 2.33 3h5xA1 ILE 294 HG12 0.14 -0.11 -0.42 -0.04 1.49 1.05 3h5xA1 ILE 294 HG13 0.20 -0.06 -0.12 -0.04 1.21 1.20 3h5xA1 ILE 294 HG23 0.23 0.03 -0.08 -0.04 0.93 1.07 3h5xA1 ILE 294 HD13 0.12 0.03 -0.11 -0.04 0.88 0.88 3h5xA1 ASN 295 H 0.07 0.21 0.17 -0.55 8.53 8.43 3h5xA1 ASN 295 HA 0.05 0.08 0.60 -0.75 4.76 4.73 3h5xA1 ASN 295 HB2 0.03 -0.01 0.17 -0.04 2.88 3.02 3h5xA1 ASN 295 HB3 0.04 -0.04 0.05 -0.04 2.79 2.79 3h5xA1 ASN 295 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 3h5xA1 ASN 295 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 3h5xA1 GLU 296 H 0.08 0.13 -0.04 -0.55 8.60 8.22 3h5xA1 GLU 296 HA -0.03 0.10 1.02 -0.75 4.29 4.63 3h5xA1 GLU 296 HB2 0.02 0.22 0.12 -0.04 2.09 2.40 3h5xA1 GLU 296 HB3 -0.05 0.07 0.17 -0.04 1.99 2.14 3h5xA1 GLU 296 HG2 -0.00 -0.07 -0.25 -0.04 2.34 1.98 3h5xA1 GLU 296 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 3h5xA1 GLY 297 H -0.12 0.17 0.17 -0.55 8.43 8.10 3h5xA1 GLY 297 HA2 -0.25 0.06 0.39 -0.51 4.01 3.70 3h5xA1 GLY 297 HA3 -0.00 0.10 0.55 -0.51 4.01 4.14 3h5xA1 LEU 298 H -0.20 0.43 0.21 -0.55 8.37 8.26 3h5xA1 LEU 298 HA -0.55 0.29 0.82 -0.75 4.35 4.15 3h5xA1 LEU 298 HB2 -0.50 -0.00 -0.01 -0.04 1.64 1.09 3h5xA1 LEU 298 HB3 -0.25 -0.13 0.14 -0.04 1.64 1.36 3h5xA1 LEU 298 HG -0.72 0.17 -0.09 -0.04 1.64 0.95 3h5xA1 LEU 298 HD13 -0.96 -0.01 -0.11 -0.04 0.93 -0.19 3h5xA1 LEU 298 HD23 -0.16 -0.06 -0.29 -0.04 0.89 0.33 3h5xA1 PRO 299 HA -2.50 0.13 0.42 -0.51 4.44 1.98 3h5xA1 PRO 299 HB2 -1.26 -0.07 0.09 -0.04 2.28 1.00 3h5xA1 PRO 299 HB3 -2.04 0.10 -0.02 -0.04 2.02 0.03 3h5xA1 PRO 299 HG2 -0.29 -0.08 0.07 -0.04 2.03 1.69 3h5xA1 PRO 299 HG3 -0.47 0.20 0.03 -0.04 2.03 1.76 3h5xA1 PRO 299 HD2 -0.51 0.02 0.11 -0.04 3.68 3.25 3h5xA1 PRO 299 HD3 -0.49 0.43 0.08 -0.04 3.65 3.62 3h5xA1 SER 300 H -0.33 0.42 0.12 -0.55 8.46 8.12 3h5xA1 SER 300 HA -0.01 -0.08 0.34 -0.75 4.49 3.99 3h5xA1 SER 300 HB2 0.08 -0.01 0.11 -0.04 3.95 4.08 3h5xA1 SER 300 HB3 0.22 0.10 0.18 -0.04 3.93 4.39 3h5xA1 GLY 301 H 0.11 0.08 0.21 -0.55 8.43 8.28 3h5xA1 GLY 301 HA2 0.16 -0.10 0.37 -0.51 4.01 3.93 3h5xA1 GLY 301 HA3 0.22 0.21 0.78 -0.51 4.01 4.72 3h5xA1 VAL 302 H 0.10 0.47 0.13 -0.55 8.24 8.39 3h5xA1 VAL 302 HA 0.36 0.05 0.58 -0.75 4.13 4.38 3h5xA1 VAL 302 HB 0.19 0.13 0.12 -0.04 2.12 2.52 3h5xA1 VAL 302 HG13 0.28 -0.02 -0.16 -0.04 0.97 1.04 3h5xA1 VAL 302 HG23 0.34 0.03 0.00 -0.04 0.95 1.29 3h5xA1 PRO 303 HA 0.12 0.01 0.52 -0.51 4.44 4.58 3h5xA1 PRO 303 HB2 0.10 0.04 -0.09 -0.04 2.28 2.30 3h5xA1 PRO 303 HB3 0.09 0.01 0.05 -0.04 2.02 2.14 3h5xA1 PRO 303 HG2 0.09 0.12 -0.11 -0.04 2.03 2.09 3h5xA1 PRO 303 HG3 0.10 0.02 0.02 -0.04 2.03 2.13 3h5xA1 PRO 303 HD2 0.17 0.14 0.12 -0.04 3.68 4.06 3h5xA1 PRO 303 HD3 0.18 0.11 0.17 -0.04 3.65 4.07 3h5xA1 CYS 304 H 0.08 0.13 0.11 -0.55 8.50 8.27 3h5xA1 CYS 304 HA 0.05 -0.03 0.29 -0.75 4.58 4.13 3h5xA1 CYS 304 HB2 -0.05 0.34 0.01 -0.04 2.97 3.23 3h5xA1 CYS 304 HB3 -0.06 -0.13 0.14 -0.04 2.97 2.89 3h5xA1 THR 305 H 0.14 0.28 -0.33 -0.55 8.28 7.83 3h5xA1 THR 305 HA 0.20 0.13 0.23 -0.75 4.39 4.20 3h5xA1 THR 305 HB 0.11 -0.05 0.10 -0.04 4.32 4.44 3h5xA1 THR 305 HG23 0.08 0.00 -0.15 -0.04 1.22 1.12 3h5xA1 SER 306 H 0.09 0.09 -0.21 -0.55 8.46 7.88 3h5xA1 SER 306 HA 0.07 0.05 0.27 -0.75 4.49 4.12 3h5xA1 SER 306 HB2 0.02 -0.00 0.06 -0.04 3.95 4.00 3h5xA1 SER 306 HB3 -0.11 0.02 -0.04 -0.04 3.93 3.76 3h5xA1 GLN 307 H 0.04 0.07 -0.17 -0.55 8.47 7.86 3h5xA1 GLN 307 HA 0.02 0.05 0.44 -0.75 4.36 4.12 3h5xA1 GLN 307 HB2 0.00 0.01 0.06 -0.04 2.15 2.19 3h5xA1 GLN 307 HB3 0.01 0.09 -0.03 -0.04 2.02 2.04 3h5xA1 GLN 307 HG2 -0.01 0.12 -0.01 -0.04 2.40 2.45 3h5xA1 GLN 307 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.25 3h5xA1 GLN 307 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 3h5xA1 GLN 307 HE22 -0.01 0.15 -0.03 -0.04 7.69 7.76 3h5xA1 TRP 308 H 0.23 0.68 -0.08 -0.55 7.97 8.26 3h5xA1 TRP 308 HA -0.05 0.04 0.44 -0.75 4.62 4.31 3h5xA1 TRP 308 HB2 -0.09 0.05 0.04 -0.04 3.23 3.19 3h5xA1 TRP 308 HB3 -0.03 0.04 0.04 -0.04 3.23 3.24 3h5xA1 TRP 308 HD1 -0.04 -0.11 0.01 -0.04 7.22 7.04 3h5xA1 TRP 308 HE1 -0.05 0.25 0.09 -0.04 10.20 10.45 3h5xA1 TRP 308 HE3 -0.04 -0.00 -0.16 -0.04 7.59 7.34 3h5xA1 TRP 308 HZ2 -0.05 0.01 -0.16 -0.04 7.44 7.21 3h5xA1 TRP 308 HZ3 -0.04 0.01 -0.07 -0.04 7.13 6.99 3h5xA1 TRP 308 HH2 -0.04 0.28 -0.17 -0.04 7.19 7.21 3h5xA1 ASN 309 H 0.14 0.57 -0.14 -0.55 8.53 8.55 3h5xA1 ASN 309 HA 0.06 0.03 0.32 -0.75 4.76 4.42 3h5xA1 ASN 309 HB2 0.06 0.23 0.17 -0.04 2.88 3.30 3h5xA1 ASN 309 HB3 0.01 -0.11 -0.10 -0.04 2.79 2.54 3h5xA1 ASN 309 HD21 0.16 -0.03 -0.04 -0.04 7.03 7.08 3h5xA1 ASN 309 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.69 3h5xA1 SER 310 H 0.08 0.49 -0.16 -0.55 8.46 8.32 3h5xA1 SER 310 HA 0.01 0.14 0.46 -0.75 4.49 4.34 3h5xA1 SER 310 HB2 0.07 0.09 0.12 -0.04 3.95 4.19 3h5xA1 SER 310 HB3 0.09 0.03 -0.04 -0.04 3.93 3.96 3h5xA1 ILE 311 H 0.17 0.60 -0.10 -0.55 8.25 8.36 3h5xA1 ILE 311 HA 0.35 0.04 0.57 -0.75 4.18 4.38 3h5xA1 ILE 311 HB 0.19 0.11 0.14 -0.04 1.89 2.28 3h5xA1 ILE 311 HG12 0.24 -0.02 0.00 -0.04 1.49 1.67 3h5xA1 ILE 311 HG13 0.19 0.01 0.05 -0.04 1.21 1.41 3h5xA1 ILE 311 HG23 0.05 0.00 -0.07 -0.04 0.93 0.86 3h5xA1 ILE 311 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.82 3h5xA1 ALA 312 H 0.15 0.60 -0.15 -0.55 8.40 8.46 3h5xA1 ALA 312 HA 0.06 0.01 0.41 -0.75 4.34 4.07 3h5xA1 ALA 312 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3h5xA1 HIS 313 H 0.17 0.54 -0.25 -0.55 8.41 8.32 3h5xA1 HIS 313 HA 0.14 -0.03 0.34 -0.75 4.63 4.33 3h5xA1 HIS 313 HB2 -0.31 0.14 0.11 -0.04 3.26 3.15 3h5xA1 HIS 313 HB3 -0.62 0.10 0.11 -0.04 3.20 2.75 3h5xA1 HIS 313 HD2 -0.37 -0.14 -0.06 -0.04 6.97 6.36 3h5xA1 HIS 313 HE1 -0.05 0.19 -0.36 -0.04 7.75 7.48 3h5xA1 TRP 314 H 0.00 0.54 -0.21 -0.55 7.97 7.76 3h5xA1 TRP 314 HA -0.43 -0.01 0.35 -0.75 4.62 3.79 3h5xA1 TRP 314 HB2 -0.01 0.10 0.11 -0.04 3.23 3.38 3h5xA1 TRP 314 HB3 0.00 0.11 0.14 -0.04 3.23 3.43 3h5xA1 TRP 314 HD1 0.19 -0.10 0.02 -0.04 7.22 7.29 3h5xA1 TRP 314 HE1 0.36 0.01 -0.05 -0.04 10.20 10.48 3h5xA1 TRP 314 HE3 0.09 -0.01 -0.05 -0.04 7.59 7.58 3h5xA1 TRP 314 HZ2 0.08 0.04 0.00 -0.04 7.44 7.52 3h5xA1 TRP 314 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.08 3h5xA1 TRP 314 HH2 0.00 0.05 0.00 -0.04 7.19 7.20 3h5xA1 LEU 315 H 0.08 0.63 -0.17 -0.55 8.37 8.36 3h5xA1 LEU 315 HA -0.04 -0.01 0.45 -0.75 4.35 4.00 3h5xA1 LEU 315 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 3h5xA1 LEU 315 HB3 -0.05 -0.08 -0.04 -0.04 1.64 1.43 3h5xA1 LEU 315 HG -0.09 0.09 -0.02 -0.04 1.64 1.58 3h5xA1 LEU 315 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3h5xA1 LEU 315 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.59 3h5xA1 LEU 316 H 0.03 0.66 -0.12 -0.55 8.37 8.40 3h5xA1 LEU 316 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 3h5xA1 LEU 316 HB2 0.08 0.11 0.13 -0.04 1.64 1.92 3h5xA1 LEU 316 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 3h5xA1 LEU 316 HG -0.10 0.03 0.05 -0.04 1.64 1.58 3h5xA1 LEU 316 HD13 -0.24 -0.02 -0.13 -0.04 0.93 0.49 3h5xA1 LEU 316 HD23 -0.23 -0.02 0.03 -0.04 0.89 0.62 3h5xA1 THR 317 H 0.09 0.70 -0.13 -0.55 8.28 8.39 3h5xA1 THR 317 HA 0.18 -0.01 0.40 -0.75 4.39 4.21 3h5xA1 THR 317 HB -0.06 0.09 0.07 -0.04 4.32 4.38 3h5xA1 THR 317 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.91 3h5xA1 LEU 318 H 0.14 0.61 -0.11 -0.55 8.37 8.47 3h5xA1 LEU 318 HA 0.22 0.01 0.44 -0.75 4.35 4.27 3h5xA1 LEU 318 HB2 0.12 0.14 0.17 -0.04 1.64 2.03 3h5xA1 LEU 318 HB3 0.14 -0.12 0.00 -0.04 1.64 1.61 3h5xA1 LEU 318 HG 0.53 0.10 0.04 -0.04 1.64 2.27 3h5xA1 LEU 318 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.91 3h5xA1 LEU 318 HD23 0.46 -0.02 -0.02 -0.04 0.89 1.27 3h5xA1 CYS 319 H 0.10 0.64 -0.21 -0.55 8.50 8.49 3h5xA1 CYS 319 HA 0.10 -0.03 0.36 -0.75 4.58 4.25 3h5xA1 CYS 319 HB2 0.06 0.15 0.15 -0.04 2.97 3.29 3h5xA1 CYS 319 HB3 0.10 -0.10 -0.04 -0.04 2.97 2.89 3h5xA1 ALA 320 H 0.24 0.69 -0.10 -0.55 8.40 8.70 3h5xA1 ALA 320 HA 0.10 -0.01 0.35 -0.75 4.34 4.03 3h5xA1 ALA 320 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 3h5xA1 LEU 321 H 0.15 0.69 -0.08 -0.55 8.37 8.59 3h5xA1 LEU 321 HA 0.10 -0.02 0.41 -0.75 4.35 4.08 3h5xA1 LEU 321 HB2 0.19 0.08 0.05 -0.04 1.64 1.92 3h5xA1 LEU 321 HB3 0.16 -0.05 -0.09 -0.04 1.64 1.63 3h5xA1 LEU 321 HG 0.20 0.12 0.02 -0.04 1.64 1.94 3h5xA1 LEU 321 HD13 0.31 -0.01 -0.17 -0.04 0.93 1.02 3h5xA1 LEU 321 HD23 0.22 -0.02 -0.12 -0.04 0.89 0.93 3h5xA1 SER 322 H 0.12 0.59 -0.25 -0.55 8.46 8.37 3h5xA1 SER 322 HA 0.08 0.09 0.41 -0.75 4.49 4.32 3h5xA1 SER 322 HB2 0.09 -0.06 0.05 -0.04 3.95 4.00 3h5xA1 SER 322 HB3 0.09 0.07 0.19 -0.04 3.93 4.23 3h5xA1 GLU 323 H 0.09 0.61 -0.11 -0.55 8.60 8.63 3h5xA1 GLU 323 HA 0.05 -0.01 0.37 -0.75 4.29 3.94 3h5xA1 GLU 323 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 3h5xA1 GLU 323 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 3h5xA1 GLU 323 HG2 0.07 -0.09 0.04 -0.04 2.34 2.32 3h5xA1 GLU 323 HG3 0.14 0.26 0.09 -0.04 2.34 2.80 3h5xA1 VAL 324 H 0.03 0.48 -0.20 -0.55 8.24 8.00 3h5xA1 VAL 324 HA -0.00 0.12 0.66 -0.75 4.13 4.16 3h5xA1 VAL 324 HB -0.02 -0.13 0.07 -0.04 2.12 2.01 3h5xA1 VAL 324 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 3h5xA1 VAL 324 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 3h5xA1 THR 325 H 0.04 0.33 -0.28 -0.55 8.28 7.82 3h5xA1 THR 325 HA 0.02 0.20 1.01 -0.75 4.39 4.86 3h5xA1 THR 325 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 3h5xA1 THR 325 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 3h5xA1 ASN 326 H 0.03 0.30 -0.06 -0.55 8.53 8.26 3h5xA1 ASN 326 HA 0.03 0.03 0.30 -0.75 4.76 4.36 3h5xA1 ASN 326 HB2 0.02 0.19 0.12 -0.04 2.88 3.17 3h5xA1 ASN 326 HB3 0.02 -0.09 0.21 -0.04 2.79 2.88 3h5xA1 ASN 326 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.88 3h5xA1 ASN 326 HD22 0.01 0.02 -0.13 -0.04 7.74 7.60 3h5xA1 LEU 327 H 0.04 0.17 -0.23 -0.55 8.37 7.81 3h5xA1 LEU 327 HA 0.04 0.13 0.84 -0.75 4.35 4.61 3h5xA1 LEU 327 HB2 0.06 0.01 -0.07 -0.04 1.64 1.59 3h5xA1 LEU 327 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.55 3h5xA1 LEU 327 HG 0.04 0.18 -0.31 -0.04 1.64 1.50 3h5xA1 LEU 327 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.84 3h5xA1 LEU 327 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 3h5xA1 SER 328 H 0.04 0.10 0.09 -0.55 8.46 8.15 3h5xA1 SER 328 HA 0.05 0.17 0.38 -0.75 4.49 4.34 3h5xA1 SER 328 HB2 0.03 0.03 0.11 -0.04 3.95 4.09 3h5xA1 SER 328 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 3h5xA1 PRO 329 HA 0.12 0.13 0.47 -0.51 4.44 4.65 3h5xA1 PRO 329 HB2 0.05 0.07 -0.12 -0.04 2.28 2.23 3h5xA1 PRO 329 HB3 0.09 0.06 0.02 -0.04 2.02 2.14 3h5xA1 PRO 329 HG2 0.04 0.03 -0.10 -0.04 2.03 1.96 3h5xA1 PRO 329 HG3 0.07 0.15 -0.03 -0.04 2.03 2.18 3h5xA1 PRO 329 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 3h5xA1 PRO 329 HD3 0.05 0.19 0.17 -0.04 3.65 4.03 3h5xA1 ASP 330 H 0.05 0.11 -0.20 -0.55 8.40 7.81 3h5xA1 ASP 330 HA 0.06 0.13 0.46 -0.75 4.63 4.53 3h5xA1 ASP 330 HB2 0.03 -0.07 0.06 -0.04 2.71 2.70 3h5xA1 ASP 330 HB3 0.04 0.06 -0.11 -0.04 2.70 2.64 3h5xA1 ILE 331 H 0.05 0.05 -0.31 -0.55 8.25 7.49 3h5xA1 ILE 331 HA 0.04 0.09 0.41 -0.75 4.18 3.98 3h5xA1 ILE 331 HB 0.05 0.06 0.04 -0.04 1.89 2.00 3h5xA1 ILE 331 HG12 0.04 -0.11 0.01 -0.04 1.49 1.39 3h5xA1 ILE 331 HG13 0.03 -0.01 0.04 -0.04 1.21 1.23 3h5xA1 ILE 331 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 3h5xA1 ILE 331 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 3h5xA1 ILE 332 H 0.09 0.47 -0.17 -0.55 8.25 8.09 3h5xA1 ILE 332 HA 0.10 0.03 0.32 -0.75 4.18 3.87 3h5xA1 ILE 332 HB 0.18 0.03 0.07 -0.04 1.89 2.13 3h5xA1 ILE 332 HG12 0.10 0.12 -0.25 -0.04 1.49 1.42 3h5xA1 ILE 332 HG13 0.14 -0.01 -0.26 -0.04 1.21 1.03 3h5xA1 ILE 332 HG23 0.28 -0.00 -0.22 -0.04 0.93 0.95 3h5xA1 ILE 332 HD13 0.11 -0.01 -0.20 -0.04 0.88 0.74 3h5xA1 GLN 333 H 0.12 0.58 -0.21 -0.55 8.47 8.42 3h5xA1 GLN 333 HA -0.03 0.01 0.28 -0.75 4.36 3.87 3h5xA1 GLN 333 HB2 0.21 -0.02 0.08 -0.04 2.15 2.39 3h5xA1 GLN 333 HB3 0.10 0.04 0.14 -0.04 2.02 2.26 3h5xA1 GLN 333 HG2 0.18 -0.03 -0.04 -0.04 2.40 2.48 3h5xA1 GLN 333 HG3 0.06 0.07 -0.11 -0.04 2.39 2.36 3h5xA1 GLN 333 HE21 -0.00 -0.07 -0.00 -0.04 6.97 6.85 3h5xA1 GLN 333 HE22 -0.09 0.10 0.02 -0.04 7.69 7.68 3h5xA1 ALA 334 H 0.04 0.43 -0.18 -0.55 8.40 8.14 3h5xA1 ALA 334 HA 0.01 0.04 0.37 -0.75 4.34 4.00 3h5xA1 ALA 334 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 3h5xA1 ASN 335 H 0.02 0.31 -0.63 -0.55 8.53 7.68 3h5xA1 ASN 335 HA 0.11 0.19 0.89 -0.75 4.76 5.19 3h5xA1 ASN 335 HB2 0.06 0.12 0.08 -0.04 2.88 3.10 3h5xA1 ASN 335 HB3 0.09 -0.21 0.20 -0.04 2.79 2.82 3h5xA1 ASN 335 HD21 0.03 -0.09 -0.07 -0.04 7.03 6.87 3h5xA1 ASN 335 HD22 0.04 0.33 0.01 -0.04 7.74 8.08 3h5xA1 SER 336 H -0.14 0.57 -0.10 -0.55 8.46 8.25 3h5xA1 SER 336 HA -0.40 0.05 0.95 -0.75 4.49 4.33 3h5xA1 SER 336 HB2 -0.45 0.00 -0.04 -0.04 3.95 3.42 3h5xA1 SER 336 HB3 -0.35 -0.01 0.09 -0.04 3.93 3.62 3h5xA1 LEU 337 H -0.74 0.65 0.31 -0.55 8.37 8.04 3h5xA1 LEU 337 HA -0.72 0.15 0.77 -0.75 4.35 3.80 3h5xA1 LEU 337 HB2 -0.96 0.05 -0.18 -0.04 1.64 0.51 3h5xA1 LEU 337 HB3 -0.96 -0.07 0.04 -0.04 1.64 0.61 3h5xA1 LEU 337 HG -0.76 0.05 -0.23 -0.04 1.64 0.67 3h5xA1 LEU 337 HD13 -0.32 0.01 0.01 -0.04 0.93 0.59 3h5xA1 LEU 337 HD23 -0.57 -0.00 -0.26 -0.04 0.89 0.01 3h5xA1 PHE 338 H -0.62 0.20 0.13 -0.55 8.34 7.50 3h5xA1 PHE 338 HA -0.50 0.23 1.07 -0.75 4.62 4.66 3h5xA1 PHE 338 HB2 -0.83 -0.03 0.04 -0.04 3.15 2.29 3h5xA1 PHE 338 HB3 -1.60 -0.00 -0.02 -0.04 3.06 1.40 3h5xA1 PHE 338 HD2 -0.31 0.03 -0.09 -0.04 7.28 6.87 3h5xA1 PHE 338 HE2 0.19 -0.01 -0.13 -0.04 7.38 7.40 3h5xA1 PHE 338 HZ 0.14 -0.03 -0.22 -0.04 7.32 7.17 3h5xA1 SER 339 H -0.50 0.57 0.33 -0.55 8.46 8.32 3h5xA1 SER 339 HA -0.39 0.26 0.65 -0.75 4.49 4.25 3h5xA1 SER 339 HB2 -0.66 -0.08 0.15 -0.04 3.95 3.31 3h5xA1 SER 339 HB3 -0.90 -0.08 -0.06 -0.04 3.93 2.85 3h5xA1 PHE 340 H -0.17 0.79 0.30 -0.55 8.34 8.70 3h5xA1 PHE 340 HA -0.04 0.41 1.00 -0.75 4.62 5.24 3h5xA1 PHE 340 HB2 -0.16 -0.03 0.02 -0.04 3.15 2.94 3h5xA1 PHE 340 HB3 -0.23 0.03 -0.02 -0.04 3.06 2.80 3h5xA1 PHE 340 HD2 -0.58 0.06 -0.13 -0.04 7.28 6.59 3h5xA1 PHE 340 HE2 -0.52 -0.01 -0.11 -0.04 7.38 6.69 3h5xA1 PHE 340 HZ -0.89 -0.02 -0.11 -0.04 7.32 6.26 3h5xA1 TYR 341 H 0.30 0.58 -0.03 -0.55 8.29 8.59 3h5xA1 TYR 341 HA 0.06 0.03 0.50 -0.75 4.56 4.39 3h5xA1 TYR 341 HB2 0.01 0.10 -0.15 -0.04 3.06 2.98 3h5xA1 TYR 341 HB3 -0.19 -0.08 0.13 -0.04 2.98 2.80 3h5xA1 TYR 341 HD2 -0.03 0.05 -0.27 -0.04 7.15 6.85 3h5xA1 TYR 341 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 3h5xA1 GLY 342 H 0.01 0.17 0.01 -0.55 8.43 8.08 3h5xA1 GLY 342 HA2 -0.07 0.06 0.23 -0.51 4.01 3.72 3h5xA1 GLY 342 HA3 -0.02 -0.02 0.56 -0.51 4.01 4.01 3h5xA1 ASP 343 H -0.29 0.09 0.24 -0.55 8.40 7.90 3h5xA1 ASP 343 HA -1.37 0.20 0.55 -0.75 4.63 3.26 3h5xA1 ASP 343 HB2 -0.69 0.01 0.11 -0.04 2.71 2.11 3h5xA1 ASP 343 HB3 -1.02 -0.07 0.07 -0.04 2.70 1.64 3h5xA1 ASP 344 H -0.03 0.37 -0.06 -0.55 8.40 8.14 3h5xA1 ASP 344 HA 0.12 0.12 0.60 -0.75 4.63 4.71 3h5xA1 ASP 344 HB2 -0.09 0.03 0.22 -0.04 2.71 2.83 3h5xA1 ASP 344 HB3 -0.08 -0.06 0.08 -0.04 2.70 2.60 3h5xA1 GLU 345 H 0.27 0.24 0.36 -0.55 8.60 8.91 3h5xA1 GLU 345 HA 0.22 0.39 0.96 -0.75 4.29 5.11 3h5xA1 GLU 345 HB2 0.14 0.05 -0.01 -0.04 2.09 2.23 3h5xA1 GLU 345 HB3 0.32 0.03 -0.31 -0.04 1.99 1.99 3h5xA1 GLU 345 HG2 0.37 0.04 0.08 -0.04 2.34 2.78 3h5xA1 GLU 345 HG3 0.18 -0.03 -0.16 -0.04 2.34 2.29 3h5xA1 ILE 346 H -0.33 0.56 0.33 -0.55 8.25 8.26 3h5xA1 ILE 346 HA -0.16 0.15 0.51 -0.75 4.18 3.93 3h5xA1 ILE 346 HB -0.65 -0.02 0.09 -0.04 1.89 1.26 3h5xA1 ILE 346 HG12 -0.18 0.01 0.11 -0.04 1.49 1.38 3h5xA1 ILE 346 HG13 -0.27 -0.07 -0.24 -0.04 1.21 0.60 3h5xA1 ILE 346 HG23 -0.35 -0.00 -0.27 -0.04 0.93 0.28 3h5xA1 ILE 346 HD13 -0.41 -0.01 -0.22 -0.04 0.88 0.20 3h5xA1 VAL 347 H -0.34 0.63 0.22 -0.55 8.24 8.20 3h5xA1 VAL 347 HA -0.07 0.22 1.08 -0.75 4.13 4.61 3h5xA1 VAL 347 HB -1.44 0.00 0.14 -0.04 2.12 0.78 3h5xA1 VAL 347 HG13 0.09 -0.00 -0.19 -0.04 0.97 0.82 3h5xA1 VAL 347 HG23 -0.16 -0.02 -0.15 -0.04 0.95 0.57 3h5xA1 SER 348 H -0.10 0.59 0.33 -0.55 8.46 8.73 3h5xA1 SER 348 HA -0.05 0.36 1.14 -0.75 4.49 5.19 3h5xA1 SER 348 HB2 -0.29 -0.02 0.15 -0.04 3.95 3.74 3h5xA1 SER 348 HB3 -0.02 0.09 0.04 -0.04 3.93 3.99 3h5xA1 THR 349 H -0.03 0.64 0.34 -0.55 8.28 8.68 3h5xA1 THR 349 HA -0.06 0.22 0.94 -0.75 4.39 4.74 3h5xA1 THR 349 HB 0.06 0.05 -0.23 -0.04 4.32 4.17 3h5xA1 THR 349 HG23 0.17 0.02 -0.15 -0.04 1.22 1.22 3h5xA1 ASP 350 H 0.19 0.74 0.37 -0.55 8.40 9.15 3h5xA1 ASP 350 HA 0.09 0.02 0.91 -0.75 4.63 4.90 3h5xA1 ASP 350 HB2 0.11 0.12 0.19 -0.04 2.71 3.09 3h5xA1 ASP 350 HB3 0.05 -0.04 0.17 -0.04 2.70 2.84 3h5xA1 ILE 351 H 0.16 0.08 -0.07 -0.55 8.25 7.86 3h5xA1 ILE 351 HA 0.11 0.08 0.60 -0.75 4.18 4.21 3h5xA1 ILE 351 HB 0.10 -0.02 -0.02 -0.04 1.89 1.91 3h5xA1 ILE 351 HG12 0.07 0.00 -0.05 -0.04 1.49 1.47 3h5xA1 ILE 351 HG13 0.09 -0.02 -0.01 -0.04 1.21 1.23 3h5xA1 ILE 351 HG23 0.05 0.02 -0.21 -0.04 0.93 0.75 3h5xA1 ILE 351 HD13 0.08 0.03 -0.11 -0.04 0.88 0.84 3h5xA1 LYS 352 H 0.05 0.12 0.13 -0.55 8.42 8.17 3h5xA1 LYS 352 HA -0.40 0.08 0.50 -0.75 4.32 3.74 3h5xA1 LYS 352 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 3h5xA1 LYS 352 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.86 3h5xA1 LYS 352 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.30 3h5xA1 LYS 352 HG3 -0.09 -0.01 -0.36 -0.04 1.46 0.96 3h5xA1 LYS 352 HD2 -0.36 -0.01 0.05 -0.04 1.69 1.33 3h5xA1 LYS 352 HD3 -0.19 0.00 0.00 -0.04 1.68 1.45 3h5xA1 LYS 352 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.84 3h5xA1 LYS 352 HE3 -0.09 0.02 -0.06 -0.04 2.99 2.82 3h5xA1 LEU 353 H -0.32 0.19 0.15 -0.55 8.37 7.84 3h5xA1 LEU 353 HA -0.05 0.22 0.86 -0.75 4.35 4.62 3h5xA1 LEU 353 HB2 -0.08 -0.02 -0.09 -0.04 1.64 1.41 3h5xA1 LEU 353 HB3 -0.03 -0.05 -0.15 -0.04 1.64 1.37 3h5xA1 LEU 353 HG -0.01 0.22 -0.26 -0.04 1.64 1.55 3h5xA1 LEU 353 HD13 0.17 -0.01 -0.18 -0.04 0.93 0.87 3h5xA1 LEU 353 HD23 0.06 0.02 -0.27 -0.04 0.89 0.66 3h5xA1 ASP 354 H -0.05 0.23 0.07 -0.55 8.40 8.11 3h5xA1 ASP 354 HA -0.06 0.25 0.88 -0.75 4.63 4.95 3h5xA1 ASP 354 HB2 -0.04 0.12 0.08 -0.04 2.71 2.84 3h5xA1 ASP 354 HB3 -0.04 0.01 0.23 -0.04 2.70 2.86 3h5xA1 PRO 355 HA -0.11 0.04 0.20 -0.51 4.44 4.06 3h5xA1 PRO 355 HB2 -0.06 0.17 -0.04 -0.04 2.28 2.31 3h5xA1 PRO 355 HB3 -0.07 0.05 0.02 -0.04 2.02 1.99 3h5xA1 PRO 355 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.02 3h5xA1 PRO 355 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 3h5xA1 PRO 355 HD2 -0.05 0.07 0.29 -0.04 3.68 3.95 3h5xA1 PRO 355 HD3 -0.07 0.36 0.13 -0.04 3.65 4.03 3h5xA1 GLU 356 H -0.05 0.12 -0.29 -0.55 8.60 7.84 3h5xA1 GLU 356 HA -0.05 0.11 0.46 -0.75 4.29 4.06 3h5xA1 GLU 356 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 3h5xA1 GLU 356 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.95 3h5xA1 GLU 356 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 3h5xA1 GLU 356 HG3 -0.03 0.04 0.06 -0.04 2.34 2.36 3h5xA1 LYS 357 H -0.05 0.15 -0.11 -0.55 8.42 7.86 3h5xA1 LYS 357 HA -0.05 0.08 0.44 -0.75 4.32 4.04 3h5xA1 LYS 357 HB2 -0.04 0.09 0.16 -0.04 1.87 2.03 3h5xA1 LYS 357 HB3 -0.04 0.04 0.06 -0.04 1.79 1.82 3h5xA1 LYS 357 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 3h5xA1 LYS 357 HG3 -0.03 -0.09 0.05 -0.04 1.46 1.35 3h5xA1 LYS 357 HD2 -0.02 0.04 0.07 -0.04 1.69 1.74 3h5xA1 LYS 357 HD3 -0.02 0.06 0.05 -0.04 1.68 1.72 3h5xA1 LYS 357 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3h5xA1 LYS 357 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 3h5xA1 LEU 358 H -0.07 0.46 -0.15 -0.55 8.37 8.07 3h5xA1 LEU 358 HA -0.07 0.09 0.36 -0.75 4.35 3.97 3h5xA1 LEU 358 HB2 -0.07 0.02 -0.06 -0.04 1.64 1.49 3h5xA1 LEU 358 HB3 -0.14 0.03 -0.04 -0.04 1.64 1.44 3h5xA1 LEU 358 HG -0.14 -0.02 -0.27 -0.04 1.64 1.17 3h5xA1 LEU 358 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 3h5xA1 LEU 358 HD23 -0.21 0.01 -0.17 -0.04 0.89 0.48 3h5xA1 THR 359 H -0.09 0.46 -0.21 -0.55 8.28 7.89 3h5xA1 THR 359 HA -0.07 0.02 0.42 -0.75 4.39 4.00 3h5xA1 THR 359 HB -0.06 0.18 0.19 -0.04 4.32 4.59 3h5xA1 THR 359 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 3h5xA1 ALA 360 H -0.07 0.36 -0.26 -0.55 8.40 7.89 3h5xA1 ALA 360 HA -0.06 0.05 0.36 -0.75 4.34 3.93 3h5xA1 ALA 360 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 3h5xA1 LYS 361 H -0.11 0.49 -0.17 -0.55 8.42 8.07 3h5xA1 LYS 361 HA -0.24 0.03 0.48 -0.75 4.32 3.83 3h5xA1 LYS 361 HB2 -0.14 0.05 0.11 -0.04 1.87 1.85 3h5xA1 LYS 361 HB3 -0.17 0.07 0.13 -0.04 1.79 1.78 3h5xA1 LYS 361 HG2 -0.15 0.05 0.03 -0.04 1.46 1.35 3h5xA1 LYS 361 HG3 -0.59 -0.03 -0.14 -0.04 1.46 0.66 3h5xA1 LYS 361 HD2 -0.29 -0.04 -0.02 -0.04 1.69 1.29 3h5xA1 LYS 361 HD3 -0.44 -0.01 0.09 -0.04 1.68 1.28 3h5xA1 LYS 361 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.84 3h5xA1 LYS 361 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.82 3h5xA1 LEU 362 H -0.13 0.54 -0.16 -0.55 8.37 8.08 3h5xA1 LEU 362 HA -0.13 0.01 0.46 -0.75 4.35 3.95 3h5xA1 LEU 362 HB2 0.02 0.12 0.13 -0.04 1.64 1.86 3h5xA1 LEU 362 HB3 0.17 -0.07 -0.05 -0.04 1.64 1.64 3h5xA1 LEU 362 HG -0.00 0.15 0.03 -0.04 1.64 1.78 3h5xA1 LEU 362 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 3h5xA1 LEU 362 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.94 3h5xA1 LYS 363 H -0.06 0.53 -0.09 -0.55 8.42 8.24 3h5xA1 LYS 363 HA -0.01 0.36 0.54 -0.75 4.32 4.46 3h5xA1 LYS 363 HB2 -0.04 0.02 0.12 -0.04 1.87 1.92 3h5xA1 LYS 363 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 3h5xA1 LYS 363 HG2 -0.01 0.08 0.08 -0.04 1.46 1.57 3h5xA1 LYS 363 HG3 -0.03 0.18 0.10 -0.04 1.46 1.67 3h5xA1 LYS 363 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.54 3h5xA1 LYS 363 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 3h5xA1 LYS 363 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 3h5xA1 LYS 363 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.79 3h5xA1 GLU 364 H -0.12 0.41 -0.32 -0.55 8.60 8.02 3h5xA1 GLU 364 HA -0.03 0.01 0.49 -0.75 4.29 4.01 3h5xA1 GLU 364 HB2 -0.08 0.01 0.15 -0.04 2.09 2.13 3h5xA1 GLU 364 HB3 -0.20 0.14 0.23 -0.04 1.99 2.12 3h5xA1 GLU 364 HG2 0.05 0.02 -0.16 -0.04 2.34 2.21 3h5xA1 GLU 364 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 3h5xA1 TYR 365 H -0.07 0.37 -0.29 -0.55 8.29 7.75 3h5xA1 TYR 365 HA -0.07 0.33 0.53 -0.75 4.56 4.59 3h5xA1 TYR 365 HB2 -0.07 0.13 0.14 -0.04 3.06 3.22 3h5xA1 TYR 365 HB3 -0.11 -0.09 0.14 -0.04 2.98 2.87 3h5xA1 TYR 365 HD2 -0.04 0.06 -0.09 -0.04 7.15 7.04 3h5xA1 TYR 365 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 3h5xA1 GLY 366 H 0.01 0.43 -0.66 -0.55 8.43 7.67 3h5xA1 GLY 366 HA2 -0.04 0.06 0.33 -0.51 4.01 3.84 3h5xA1 GLY 366 HA3 -0.08 0.01 0.71 -0.51 4.01 4.14 3h5xA1 LEU 367 H -0.01 0.22 -0.13 -0.55 8.37 7.90 3h5xA1 LEU 367 HA -0.12 0.10 0.49 -0.75 4.35 4.07 3h5xA1 LEU 367 HB2 0.12 0.03 -0.14 -0.04 1.64 1.61 3h5xA1 LEU 367 HB3 0.13 -0.15 -0.04 -0.04 1.64 1.54 3h5xA1 LEU 367 HG -0.08 0.08 -0.11 -0.04 1.64 1.49 3h5xA1 LEU 367 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 3h5xA1 LEU 367 HD23 -0.74 0.00 -0.14 -0.04 0.89 -0.02 3h5xA1 LYS 368 H 0.21 0.07 -0.01 -0.55 8.42 8.13 3h5xA1 LYS 368 HA 0.04 0.25 0.86 -0.75 4.32 4.72 3h5xA1 LYS 368 HB2 0.07 -0.02 0.22 -0.04 1.87 2.10 3h5xA1 LYS 368 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 3h5xA1 LYS 368 HG2 -0.01 0.06 -0.16 -0.04 1.46 1.31 3h5xA1 LYS 368 HG3 -0.02 0.10 -0.28 -0.04 1.46 1.23 3h5xA1 LYS 368 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.60 3h5xA1 LYS 368 HD3 -0.00 -0.11 -0.04 -0.04 1.68 1.48 3h5xA1 LYS 368 HE2 -0.06 0.13 -0.06 -0.04 2.99 2.97 3h5xA1 LYS 368 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.79 3h5xA1 PRO 369 HA -0.45 0.03 0.41 -0.51 4.44 3.91 3h5xA1 PRO 369 HB2 -0.15 -0.02 -0.11 -0.04 2.28 1.97 3h5xA1 PRO 369 HB3 -0.24 0.01 -0.02 -0.04 2.02 1.73 3h5xA1 PRO 369 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 3h5xA1 PRO 369 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 3h5xA1 PRO 369 HD2 0.05 0.31 -0.07 -0.04 3.68 3.93 3h5xA1 PRO 369 HD3 0.20 0.05 -0.35 -0.04 3.65 3.51 3h5xA1 THR 370 H -0.17 0.33 0.20 -0.55 8.28 8.08 3h5xA1 THR 370 HA -0.05 0.27 0.77 -0.75 4.39 4.63 3h5xA1 THR 370 HB -0.03 -0.07 0.15 -0.04 4.32 4.33 3h5xA1 THR 370 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 3h5xA1 PRO 378 HA -0.05 -0.09 0.21 -0.51 4.44 4.00 3h5xA1 PRO 378 HB2 -0.05 0.07 -0.24 -0.04 2.28 2.02 3h5xA1 PRO 378 HB3 -0.04 -0.07 0.02 -0.04 2.02 1.89 3h5xA1 PRO 378 HG2 -0.03 0.04 -0.05 -0.04 2.03 1.96 3h5xA1 PRO 378 HG3 -0.03 -0.07 -0.01 -0.04 2.03 1.87 3h5xA1 PRO 378 HD2 -0.02 -0.02 0.05 -0.04 3.68 3.65 3h5xA1 PRO 378 HD3 -0.02 -0.02 0.04 -0.04 3.65 3.60 3h5xA1 LEU 379 H -0.08 0.06 -0.00 -0.55 8.37 7.79 3h5xA1 LEU 379 HA -0.05 0.06 0.42 -0.75 4.35 4.02 3h5xA1 LEU 379 HB2 -0.17 -0.03 -0.02 -0.04 1.64 1.37 3h5xA1 LEU 379 HB3 -0.13 0.09 -0.03 -0.04 1.64 1.53 3h5xA1 LEU 379 HG -0.10 -0.03 -0.14 -0.04 1.64 1.32 3h5xA1 LEU 379 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.59 3h5xA1 LEU 379 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 3h5xA1 VAL 380 H -0.01 0.16 0.21 -0.55 8.24 8.05 3h5xA1 VAL 380 HA -0.00 0.16 0.92 -0.75 4.13 4.46 3h5xA1 VAL 380 HB 0.02 -0.03 0.18 -0.04 2.12 2.26 3h5xA1 VAL 380 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 3h5xA1 VAL 380 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 3h5xA1 ILE 381 H 0.02 0.16 0.18 -0.55 8.25 8.06 3h5xA1 ILE 381 HA 0.15 0.32 1.07 -0.75 4.18 4.96 3h5xA1 ILE 381 HB 0.01 -0.04 0.12 -0.04 1.89 1.95 3h5xA1 ILE 381 HG12 0.10 0.07 -0.20 -0.04 1.49 1.43 3h5xA1 ILE 381 HG13 -0.03 -0.08 -0.31 -0.04 1.21 0.75 3h5xA1 ILE 381 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 3h5xA1 ILE 381 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.61 3h5xA1 SER 382 H 0.18 0.73 0.41 -0.55 8.46 9.23 3h5xA1 SER 382 HA 0.12 0.13 0.97 -0.75 4.49 4.96 3h5xA1 SER 382 HB2 0.09 -0.02 0.01 -0.04 3.95 3.98 3h5xA1 SER 382 HB3 0.13 0.12 0.14 -0.04 3.93 4.28 3h5xA1 GLU 383 H 0.13 0.11 0.21 -0.55 8.60 8.50 3h5xA1 GLU 383 HA 0.11 0.44 1.01 -0.75 4.29 5.09 3h5xA1 GLU 383 HB2 0.08 -0.10 0.15 -0.04 2.09 2.18 3h5xA1 GLU 383 HB3 0.02 0.06 0.25 -0.04 1.99 2.28 3h5xA1 GLU 383 HG2 0.01 0.17 0.01 -0.04 2.34 2.48 3h5xA1 GLU 383 HG3 0.20 -0.09 -0.07 -0.04 2.34 2.34 3h5xA1 ASP 384 H 0.16 0.08 -0.19 -0.55 8.40 7.90 3h5xA1 ASP 384 HA 0.13 0.22 0.87 -0.75 4.63 5.09 3h5xA1 ASP 384 HB2 0.08 0.00 -0.09 -0.04 2.71 2.66 3h5xA1 ASP 384 HB3 0.07 0.02 0.07 -0.04 2.70 2.82 3h5xA1 LEU 385 H -0.02 0.21 0.06 -0.55 8.37 8.07 3h5xA1 LEU 385 HA -0.43 0.10 0.32 -0.75 4.35 3.58 3h5xA1 LEU 385 HB2 -0.87 0.13 -0.08 -0.04 1.64 0.78 3h5xA1 LEU 385 HB3 -0.46 -0.03 -0.02 -0.04 1.64 1.08 3h5xA1 LEU 385 HG -0.53 -0.08 -0.22 -0.04 1.64 0.77 3h5xA1 LEU 385 HD13 -0.53 0.00 -0.10 -0.04 0.93 0.26 3h5xA1 LEU 385 HD23 -1.06 -0.01 -0.13 -0.04 0.89 -0.36 3h5xA1 ASN 386 H 0.18 -0.01 -0.19 -0.55 8.53 7.96 3h5xA1 ASN 386 HA 0.11 0.14 0.36 -0.75 4.76 4.62 3h5xA1 ASN 386 HB2 0.05 -0.04 0.04 -0.04 2.88 2.89 3h5xA1 ASN 386 HB3 -0.01 0.03 -0.04 -0.04 2.79 2.74 3h5xA1 ASN 386 HD21 -0.16 0.03 0.01 -0.04 7.03 6.86 3h5xA1 ASN 386 HD22 0.08 -0.03 0.03 -0.04 7.74 7.78 3h5xA1 GLY 387 H -0.06 0.62 0.34 -0.55 8.43 8.78 3h5xA1 GLY 387 HA2 -0.05 -0.06 0.38 -0.51 4.01 3.77 3h5xA1 GLY 387 HA3 -0.03 0.07 0.54 -0.51 4.01 4.08 3h5xA1 LEU 388 H -0.09 0.49 -0.25 -0.55 8.37 7.96 3h5xA1 LEU 388 HA -0.04 0.03 0.68 -0.75 4.35 4.27 3h5xA1 LEU 388 HB2 -0.20 0.17 0.10 -0.04 1.64 1.67 3h5xA1 LEU 388 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.51 3h5xA1 LEU 388 HG -0.02 -0.13 0.08 -0.04 1.64 1.54 3h5xA1 LEU 388 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 3h5xA1 LEU 388 HD23 -0.07 0.00 -0.16 -0.04 0.89 0.62 3h5xA1 THR 389 H -0.02 0.15 0.24 -0.55 8.28 8.11 3h5xA1 THR 389 HA -0.05 0.35 1.10 -0.75 4.39 5.03 3h5xA1 THR 389 HB -0.00 -0.02 -0.04 -0.04 4.32 4.22 3h5xA1 THR 389 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 3h5xA1 PHE 390 H 0.07 0.53 0.16 -0.55 8.34 8.55 3h5xA1 PHE 390 HA -0.02 0.03 0.58 -0.75 4.62 4.46 3h5xA1 PHE 390 HB2 -0.06 0.14 -0.39 -0.04 3.15 2.79 3h5xA1 PHE 390 HB3 0.05 0.01 -0.11 -0.04 3.06 2.97 3h5xA1 PHE 390 HD2 0.05 0.03 -0.19 -0.04 7.28 7.13 3h5xA1 PHE 390 HE2 0.03 0.09 -0.40 -0.04 7.38 7.06 3h5xA1 PHE 390 HZ 0.07 0.01 -0.52 -0.04 7.32 6.84 3h5xA1 LEU 391 H -0.41 0.16 0.10 -0.55 8.37 7.68 3h5xA1 LEU 391 HA -0.31 0.03 0.32 -0.75 4.35 3.63 3h5xA1 LEU 391 HB2 -0.18 0.19 -0.02 -0.04 1.64 1.60 3h5xA1 LEU 391 HB3 -0.26 0.01 0.16 -0.04 1.64 1.51 3h5xA1 LEU 391 HG -1.35 -0.04 -0.28 -0.04 1.64 -0.08 3h5xA1 LEU 391 HD13 -0.14 0.02 -0.10 -0.04 0.93 0.66 3h5xA1 LEU 391 HD23 -0.70 -0.01 0.01 -0.04 0.89 0.15 3h5xA1 ARG 392 H -0.07 0.05 -0.22 -0.55 8.46 7.66 3h5xA1 ARG 392 HA -0.02 0.01 0.21 -0.75 4.34 3.78 3h5xA1 ARG 392 HB2 -0.05 0.11 -0.37 -0.04 1.90 1.54 3h5xA1 ARG 392 HB3 -0.02 -0.06 0.22 -0.04 1.80 1.91 3h5xA1 ARG 392 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.65 3h5xA1 ARG 392 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.55 3h5xA1 ARG 392 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 3h5xA1 ARG 392 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3h5xA1 ARG 393 H 0.00 0.24 -0.57 -0.55 8.46 7.58 3h5xA1 ARG 393 HA 0.02 0.35 0.87 -0.75 4.34 4.82 3h5xA1 ARG 393 HB2 0.09 0.17 -0.07 -0.04 1.90 2.05 3h5xA1 ARG 393 HB3 0.06 -0.07 -0.27 -0.04 1.80 1.49 3h5xA1 ARG 393 HG2 0.06 -0.03 -0.85 -0.04 1.67 0.81 3h5xA1 ARG 393 HG3 0.04 -0.01 -0.39 -0.04 1.67 1.27 3h5xA1 ARG 393 HD2 0.08 0.03 -0.12 -0.04 3.22 3.17 3h5xA1 ARG 393 HD3 0.11 0.02 -0.16 -0.04 3.22 3.16 3h5xA1 THR 394 H -0.03 0.68 0.23 -0.55 8.28 8.61 3h5xA1 THR 394 HA -0.08 0.23 0.92 -0.75 4.39 4.72 3h5xA1 THR 394 HB -0.07 -0.04 0.12 -0.04 4.32 4.28 3h5xA1 THR 394 HG23 -0.08 0.05 -0.08 -0.04 1.22 1.07 3h5xA1 VAL 395 H -0.20 0.77 0.23 -0.55 8.24 8.49 3h5xA1 VAL 395 HA -0.42 0.12 0.53 -0.75 4.13 3.60 3h5xA1 VAL 395 HB -0.56 -0.01 -0.11 -0.04 2.12 1.40 3h5xA1 VAL 395 HG13 -1.12 -0.01 -0.19 -0.04 0.97 -0.39 3h5xA1 VAL 395 HG23 -0.25 0.18 0.10 -0.04 0.95 0.95 3h5xA1 THR 396 H -0.23 0.59 0.41 -0.55 8.28 8.49 3h5xA1 THR 396 HA -0.21 0.06 0.93 -0.75 4.39 4.42 3h5xA1 THR 396 HB -1.47 0.01 -0.03 -0.04 4.32 2.79 3h5xA1 THR 396 HG23 -0.27 0.01 -0.05 -0.04 1.22 0.86 3h5xA1 ARG 397 H -0.36 0.18 0.19 -0.55 8.46 7.92 3h5xA1 ARG 397 HA -0.52 0.34 1.02 -0.75 4.34 4.43 3h5xA1 ARG 397 HB2 -2.49 -0.05 -0.12 -0.04 1.90 -0.80 3h5xA1 ARG 397 HB3 -0.76 -0.06 0.04 -0.04 1.80 0.98 3h5xA1 ARG 397 HG2 -0.57 0.17 -0.13 -0.04 1.67 1.10 3h5xA1 ARG 397 HG3 -1.67 -0.03 -0.17 -0.04 1.67 -0.25 3h5xA1 ARG 397 HD2 -0.84 -0.05 -0.08 -0.04 3.22 2.22 3h5xA1 ARG 397 HD3 -0.39 -0.05 -0.14 -0.04 3.22 2.60 3h5xA1 ASP 398 H 0.01 0.67 0.27 -0.55 8.40 8.80 3h5xA1 ASP 398 HA -0.04 0.17 0.39 -0.75 4.63 4.39 3h5xA1 ASP 398 HB2 0.08 -0.00 0.21 -0.04 2.71 2.96 3h5xA1 ASP 398 HB3 0.22 0.06 0.03 -0.04 2.70 2.97 3h5xA1 PRO 399 HA -0.03 0.10 0.36 -0.51 4.44 4.36 3h5xA1 PRO 399 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 3h5xA1 PRO 399 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3h5xA1 PRO 399 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 3h5xA1 PRO 399 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 3h5xA1 PRO 399 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 3h5xA1 PRO 399 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 3h5xA1 ALA 400 H 0.08 0.02 -0.34 -0.55 8.40 7.62 3h5xA1 ALA 400 HA 0.03 0.14 0.65 -0.75 4.34 4.40 3h5xA1 ALA 400 HB3 0.19 -0.00 0.00 -0.04 1.41 1.55 3h5xA1 GLY 401 H 0.03 0.30 -0.16 -0.55 8.43 8.06 3h5xA1 GLY 401 HA2 -0.01 0.03 0.21 -0.51 4.01 3.74 3h5xA1 GLY 401 HA3 0.15 0.22 0.91 -0.51 4.01 4.77 3h5xA1 TRP 402 H 0.42 0.18 0.19 -0.55 7.97 8.21 3h5xA1 TRP 402 HA 0.13 0.28 0.90 -0.75 4.62 5.17 3h5xA1 TRP 402 HB2 0.18 0.05 0.10 -0.04 3.23 3.52 3h5xA1 TRP 402 HB3 0.21 -0.01 -0.05 -0.04 3.23 3.34 3h5xA1 TRP 402 HD1 0.08 0.02 0.01 -0.04 7.22 7.30 3h5xA1 TRP 402 HE1 0.04 0.04 -0.06 -0.04 10.20 10.18 3h5xA1 TRP 402 HE3 -0.16 0.04 -0.31 -0.04 7.59 7.12 3h5xA1 TRP 402 HZ2 -0.01 0.06 -0.05 -0.04 7.44 7.40 3h5xA1 TRP 402 HZ3 -0.18 -0.04 -0.40 -0.04 7.13 6.46 3h5xA1 TRP 402 HH2 -0.09 -0.16 -0.05 -0.04 7.19 6.84 3h5xA1 PHE 403 H 0.09 0.67 0.40 -0.55 8.34 8.94 3h5xA1 PHE 403 HA 0.26 0.10 0.40 -0.75 4.62 4.62 3h5xA1 PHE 403 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.12 3h5xA1 PHE 403 HB3 0.01 0.16 -0.13 -0.04 3.06 3.06 3h5xA1 PHE 403 HD2 -0.03 0.05 -0.36 -0.04 7.28 6.90 3h5xA1 PHE 403 HE2 -0.02 -0.00 -0.19 -0.04 7.38 7.13 3h5xA1 PHE 403 HZ 0.09 -0.00 -0.12 -0.04 7.32 7.24 3h5xA1 GLY 404 H 0.31 0.23 0.07 -0.55 8.43 8.48 3h5xA1 GLY 404 HA2 -0.03 0.32 0.87 -0.51 4.01 4.66 3h5xA1 GLY 404 HA3 0.22 -0.03 0.18 -0.51 4.01 3.87 3h5xA1 LYS 405 H -0.10 0.62 0.22 -0.55 8.42 8.61 3h5xA1 LYS 405 HA 0.00 0.12 0.70 -0.75 4.32 4.40 3h5xA1 LYS 405 HB2 -0.15 0.00 0.15 -0.04 1.87 1.83 3h5xA1 LYS 405 HB3 -0.34 0.02 -0.10 -0.04 1.79 1.33 3h5xA1 LYS 405 HG2 -0.23 0.03 -0.16 -0.04 1.46 1.05 3h5xA1 LYS 405 HG3 0.05 -0.03 -0.17 -0.04 1.46 1.26 3h5xA1 LYS 405 HD2 0.03 0.17 -0.04 -0.04 1.69 1.82 3h5xA1 LYS 405 HD3 -0.23 -0.03 -0.07 -0.04 1.68 1.31 3h5xA1 LYS 405 HE2 -0.13 -0.06 -0.04 -0.04 2.99 2.72 3h5xA1 LYS 405 HE3 -0.29 -0.01 -0.07 -0.04 2.99 2.59 3h5xA1 LEU 406 H 0.10 0.18 0.14 -0.55 8.37 8.24 3h5xA1 LEU 406 HA 0.06 0.17 0.54 -0.75 4.35 4.37 3h5xA1 LEU 406 HB2 0.08 0.01 0.05 -0.04 1.64 1.74 3h5xA1 LEU 406 HB3 0.15 -0.01 0.06 -0.04 1.64 1.80 3h5xA1 LEU 406 HG 0.06 0.09 -0.22 -0.04 1.64 1.53 3h5xA1 LEU 406 HD13 0.03 0.03 0.03 -0.04 0.93 0.97 3h5xA1 LEU 406 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.81 3h5xA1 GLU 407 H 0.03 0.57 0.31 -0.55 8.60 8.96 3h5xA1 GLU 407 HA 0.01 0.03 0.40 -0.75 4.29 3.97 3h5xA1 GLU 407 HB2 -0.01 0.16 0.18 -0.04 2.09 2.39 3h5xA1 GLU 407 HB3 -0.02 -0.10 0.13 -0.04 1.99 1.96 3h5xA1 GLU 407 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 3h5xA1 GLU 407 HG3 -0.05 -0.28 -0.05 -0.04 2.34 1.92 3h5xA1 GLN 408 H -0.19 0.15 0.19 -0.55 8.47 8.07 3h5xA1 GLN 408 HA -0.36 0.16 0.35 -0.75 4.36 3.75 3h5xA1 GLN 408 HB2 -0.25 -0.04 0.12 -0.04 2.15 1.94 3h5xA1 GLN 408 HB3 -0.36 0.03 0.03 -0.04 2.02 1.68 3h5xA1 GLN 408 HG2 -2.02 0.07 0.06 -0.04 2.40 0.47 3h5xA1 GLN 408 HG3 -0.71 0.00 0.10 -0.04 2.39 1.75 3h5xA1 GLN 408 HE21 -0.20 -0.01 0.02 -0.04 6.97 6.74 3h5xA1 GLN 408 HE22 -0.48 0.05 0.04 -0.04 7.69 7.26 3h5xA1 SER 409 H -0.07 0.09 -0.15 -0.55 8.46 7.78 3h5xA1 SER 409 HA 0.01 0.11 0.43 -0.75 4.49 4.29 3h5xA1 SER 409 HB2 -0.16 0.04 -0.00 -0.04 3.95 3.79 3h5xA1 SER 409 HB3 -0.05 0.05 0.04 -0.04 3.93 3.92 3h5xA1 SER 410 H -0.04 0.21 -0.37 -0.55 8.46 7.72 3h5xA1 SER 410 HA -0.05 0.04 0.43 -0.75 4.49 4.15 3h5xA1 SER 410 HB2 0.01 0.22 0.01 -0.04 3.95 4.15 3h5xA1 SER 410 HB3 0.01 0.00 -0.01 -0.04 3.93 3.90 3h5xA1 ILE 411 H 0.07 0.31 -0.36 -0.55 8.25 7.71 3h5xA1 ILE 411 HA 0.10 0.08 0.56 -0.75 4.18 4.17 3h5xA1 ILE 411 HB 0.28 0.10 0.10 -0.04 1.89 2.34 3h5xA1 ILE 411 HG12 0.16 -0.04 -0.08 -0.04 1.49 1.49 3h5xA1 ILE 411 HG13 0.11 0.03 -0.17 -0.04 1.21 1.14 3h5xA1 ILE 411 HG23 0.20 -0.01 -0.10 -0.04 0.93 0.98 3h5xA1 ILE 411 HD13 0.22 -0.03 -0.22 -0.04 0.88 0.82 3h5xA1 LEU 412 H 0.13 0.34 -0.10 -0.55 8.37 8.19 3h5xA1 LEU 412 HA 0.10 0.09 0.36 -0.75 4.35 4.15 3h5xA1 LEU 412 HB2 0.14 0.03 0.12 -0.04 1.64 1.88 3h5xA1 LEU 412 HB3 0.25 -0.00 -0.03 -0.04 1.64 1.82 3h5xA1 LEU 412 HG 0.24 0.01 -0.02 -0.04 1.64 1.82 3h5xA1 LEU 412 HD13 0.19 -0.02 -0.10 -0.04 0.93 0.95 3h5xA1 LEU 412 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 3h5xA1 ARG 413 H 0.10 0.27 -0.36 -0.55 8.46 7.92 3h5xA1 ARG 413 HA 0.29 0.03 0.16 -0.75 4.34 4.06 3h5xA1 ARG 413 HB2 0.04 0.16 0.13 -0.04 1.90 2.19 3h5xA1 ARG 413 HB3 0.11 0.03 0.01 -0.04 1.80 1.91 3h5xA1 ARG 413 HG2 0.24 0.01 -0.09 -0.04 1.67 1.79 3h5xA1 ARG 413 HG3 0.19 -0.03 0.02 -0.04 1.67 1.81 3h5xA1 ARG 413 HD2 -0.02 -0.05 -0.11 -0.04 3.22 3.00 3h5xA1 ARG 413 HD3 -0.17 -0.03 -0.07 -0.04 3.22 2.91 3h5xA1 GLN 414 H 0.12 0.22 -0.27 -0.55 8.47 7.99 3h5xA1 GLN 414 HA 0.21 0.11 0.39 -0.75 4.36 4.32 3h5xA1 GLN 414 HB2 0.10 0.04 0.14 -0.04 2.15 2.38 3h5xA1 GLN 414 HB3 0.11 -0.06 0.08 -0.04 2.02 2.12 3h5xA1 GLN 414 HG2 0.06 0.09 -0.06 -0.04 2.40 2.45 3h5xA1 GLN 414 HG3 0.03 0.04 -0.24 -0.04 2.39 2.18 3h5xA1 GLN 414 HE21 0.04 -0.06 0.00 -0.04 6.97 6.91 3h5xA1 GLN 414 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 3h5xA1 MET 415 H 0.04 0.48 -0.45 -0.55 8.47 7.99 3h5xA1 MET 415 HA -0.15 0.10 0.53 -0.75 4.52 4.24 3h5xA1 MET 415 HB2 -0.54 0.11 0.07 -0.04 2.15 1.75 3h5xA1 MET 415 HB3 -0.50 -0.04 0.09 -0.04 2.03 1.53 3h5xA1 MET 415 HG2 -0.06 0.04 0.03 -0.04 2.63 2.60 3h5xA1 MET 415 HG3 -0.15 -0.08 0.01 -0.04 2.56 2.30 3h5xA1 MET 415 HE3 -0.14 -0.03 -0.23 -0.04 2.10 1.66 3h5xA1 TYR 416 H 0.11 0.36 -0.22 -0.55 8.29 8.00 3h5xA1 TYR 416 HA -0.16 0.15 0.89 -0.75 4.56 4.69 3h5xA1 TYR 416 HB2 -0.19 0.05 0.04 -0.04 3.06 2.92 3h5xA1 TYR 416 HB3 -0.43 -0.03 0.06 -0.04 2.98 2.54 3h5xA1 TYR 416 HD2 -0.05 0.05 -0.08 -0.04 7.15 7.03 3h5xA1 TYR 416 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 3h5xA1 TRP 417 H 0.26 0.20 0.08 -0.55 7.97 7.97 3h5xA1 TRP 417 HA 0.21 0.27 1.01 -0.75 4.62 5.35 3h5xA1 TRP 417 HB2 0.14 -0.03 -0.02 -0.04 3.23 3.28 3h5xA1 TRP 417 HB3 0.25 -0.03 -0.09 -0.04 3.23 3.32 3h5xA1 TRP 417 HD1 0.10 0.00 -0.06 -0.04 7.22 7.22 3h5xA1 TRP 417 HE1 0.05 0.26 -0.02 -0.04 10.20 10.45 3h5xA1 TRP 417 HE3 0.28 0.09 -0.47 -0.04 7.59 7.45 3h5xA1 TRP 417 HZ2 0.06 -0.01 -0.01 -0.04 7.44 7.43 3h5xA1 TRP 417 HZ3 0.17 0.18 -0.21 -0.04 7.13 7.22 3h5xA1 TRP 417 HH2 0.07 -0.08 -0.12 -0.04 7.19 7.02 3h5xA1 THR 418 H 0.54 0.78 0.31 -0.55 8.28 9.36 3h5xA1 THR 418 HA 0.26 0.10 0.63 -0.75 4.39 4.63 3h5xA1 THR 418 HB 0.14 0.08 -0.10 -0.04 4.32 4.40 3h5xA1 THR 418 HG23 0.13 0.04 -0.29 -0.04 1.22 1.06 3h5xA1 ARG 419 H 0.12 0.11 0.15 -0.55 8.46 8.29 3h5xA1 ARG 419 HA 0.10 0.31 0.91 -0.75 4.34 4.91 3h5xA1 ARG 419 HB2 0.01 -0.05 0.12 -0.04 1.90 1.93 3h5xA1 ARG 419 HB3 -0.07 0.04 0.03 -0.04 1.80 1.76 3h5xA1 ARG 419 HG2 -0.27 0.01 -0.13 -0.04 1.67 1.24 3h5xA1 ARG 419 HG3 0.15 -0.04 -0.11 -0.04 1.67 1.64 3h5xA1 ARG 419 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h5xA1 ARG 419 HD3 -0.10 -0.00 -0.03 -0.04 3.22 3.05 3h5xA1 GLY 420 H 0.15 0.73 0.30 -0.55 8.43 9.06 3h5xA1 GLY 420 HA2 -0.17 0.03 0.56 -0.51 4.01 3.93 3h5xA1 GLY 420 HA3 -0.55 0.05 0.29 -0.51 4.01 3.29 3h5xA1 PRO 421 HA 0.09 -0.01 0.52 -0.51 4.44 4.54 3h5xA1 PRO 421 HB2 0.26 0.12 -0.08 -0.04 2.28 2.54 3h5xA1 PRO 421 HB3 0.10 -0.04 0.12 -0.04 2.02 2.15 3h5xA1 PRO 421 HG2 -0.05 0.04 0.05 -0.04 2.03 2.02 3h5xA1 PRO 421 HG3 -0.03 0.00 0.07 -0.04 2.03 2.03 3h5xA1 PRO 421 HD2 -0.48 0.15 0.13 -0.04 3.68 3.44 3h5xA1 PRO 421 HD3 -0.22 0.11 0.16 -0.04 3.65 3.66 3h5xA1 ASN 422 H 0.12 0.01 0.12 -0.55 8.53 8.24 3h5xA1 ASN 422 HA 0.15 0.21 0.39 -0.75 4.76 4.75 3h5xA1 ASN 422 HB2 0.08 -0.06 0.12 -0.04 2.88 2.99 3h5xA1 ASN 422 HB3 0.07 -0.01 -0.12 -0.04 2.79 2.69 3h5xA1 ASN 422 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 3h5xA1 ASN 422 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 3h5xA1 HIS 423 H 0.19 0.61 0.35 -0.55 8.41 9.01 3h5xA1 HIS 423 HA -0.06 0.05 0.39 -0.75 4.63 4.26 3h5xA1 HIS 423 HB2 -0.31 -0.17 0.15 -0.04 3.26 2.89 3h5xA1 HIS 423 HB3 -0.14 0.14 -0.15 -0.04 3.20 3.00 3h5xA1 HIS 423 HD2 -0.44 0.27 0.01 -0.04 6.97 6.76 3h5xA1 HIS 423 HE1 -0.76 0.21 0.05 -0.04 7.75 7.20 3h5xA1 GLU 424 H -0.16 0.12 0.16 -0.55 8.60 8.18 3h5xA1 GLU 424 HA -0.18 0.20 0.66 -0.75 4.29 4.22 3h5xA1 GLU 424 HB2 -0.10 -0.03 0.12 -0.04 2.09 2.04 3h5xA1 GLU 424 HB3 -0.11 0.06 0.09 -0.04 1.99 2.00 3h5xA1 GLU 424 HG2 -0.07 0.09 -0.04 -0.04 2.34 2.27 3h5xA1 GLU 424 HG3 -0.05 -0.08 -0.05 -0.04 2.34 2.12 3h5xA1 ASP 425 H -0.60 0.10 -0.03 -0.55 8.40 7.32 3h5xA1 ASP 425 HA -0.20 0.27 1.00 -0.75 4.63 4.95 3h5xA1 ASP 425 HB2 -0.12 0.03 -0.03 -0.04 2.71 2.55 3h5xA1 ASP 425 HB3 -0.16 -0.02 0.17 -0.04 2.70 2.65 3h5xA1 PRO 426 HA -0.02 0.29 0.37 -0.51 4.44 4.57 3h5xA1 PRO 426 HB2 0.30 0.01 -0.03 -0.04 2.28 2.51 3h5xA1 PRO 426 HB3 0.17 0.04 0.05 -0.04 2.02 2.24 3h5xA1 PRO 426 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 3h5xA1 PRO 426 HG3 -0.07 0.07 0.02 -0.04 2.03 2.01 3h5xA1 PRO 426 HD2 -0.04 0.03 0.22 -0.04 3.68 3.84 3h5xA1 PRO 426 HD3 -0.17 0.33 0.19 -0.04 3.65 3.96 3h5xA1 SER 427 H 0.04 0.02 -0.32 -0.55 8.46 7.65 3h5xA1 SER 427 HA 0.10 0.14 0.45 -0.75 4.49 4.43 3h5xA1 SER 427 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 3h5xA1 SER 427 HB3 0.08 -0.02 0.04 -0.04 3.93 3.98 3h5xA1 GLU 428 H 0.01 0.30 -0.34 -0.55 8.60 8.03 3h5xA1 GLU 428 HA 0.13 -0.05 0.50 -0.75 4.29 4.12 3h5xA1 GLU 428 HB2 0.01 -0.13 0.12 -0.04 2.09 2.05 3h5xA1 GLU 428 HB3 -0.00 0.13 0.11 -0.04 1.99 2.19 3h5xA1 GLU 428 HG2 0.44 0.19 -0.19 -0.04 2.34 2.74 3h5xA1 GLU 428 HG3 0.19 -0.07 0.05 -0.04 2.34 2.47 3h5xA1 THR 429 H 0.23 -0.02 0.14 -0.55 8.28 8.09 3h5xA1 THR 429 HA 0.32 0.41 0.46 -0.75 4.39 4.83 3h5xA1 THR 429 HB 0.11 0.08 -0.22 -0.04 4.32 4.25 3h5xA1 THR 429 HG23 0.08 -0.01 -0.23 -0.04 1.22 1.02 3h5xA1 MET 430 H 0.19 0.67 0.16 -0.55 8.47 8.95 3h5xA1 MET 430 HA -0.07 0.00 0.63 -0.75 4.52 4.34 3h5xA1 MET 430 HB2 -0.68 0.03 -0.25 -0.04 2.15 1.22 3h5xA1 MET 430 HB3 -0.06 0.05 -0.16 -0.04 2.03 1.81 3h5xA1 MET 430 HG2 -0.21 0.07 -0.41 -0.04 2.63 2.04 3h5xA1 MET 430 HG3 -0.38 -0.08 -0.01 -0.04 2.56 2.04 3h5xA1 MET 430 HE3 -0.20 -0.02 0.00 -0.04 2.10 1.85 3h5xA1 ILE 431 H -0.08 0.06 0.08 -0.55 8.25 7.76 3h5xA1 ILE 431 HA -0.02 0.25 0.75 -0.75 4.18 4.41 3h5xA1 ILE 431 HB -0.08 -0.09 0.13 -0.04 1.89 1.81 3h5xA1 ILE 431 HG12 -0.02 0.08 0.01 -0.04 1.49 1.51 3h5xA1 ILE 431 HG13 -0.03 -0.08 -0.03 -0.04 1.21 1.04 3h5xA1 ILE 431 HG23 -0.05 0.06 -0.08 -0.04 0.93 0.82 3h5xA1 ILE 431 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.79 3h5xA1 PRO 432 HA 0.06 -0.00 0.40 -0.51 4.44 4.39 3h5xA1 PRO 432 HB2 0.02 0.04 -0.07 -0.04 2.28 2.23 3h5xA1 PRO 432 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 3h5xA1 PRO 432 HG2 0.00 0.04 0.06 -0.04 2.03 2.10 3h5xA1 PRO 432 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 3h5xA1 PRO 432 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 3h5xA1 PRO 432 HD3 0.00 0.35 0.41 -0.04 3.65 4.36 3h5xA1 HIS 433 H 0.23 0.07 0.17 -0.55 8.41 8.33 3h5xA1 HIS 433 HA -0.02 0.02 0.58 -0.75 4.63 4.45 3h5xA1 HIS 433 HB2 -0.02 -0.04 0.16 -0.04 3.26 3.33 3h5xA1 HIS 433 HB3 -0.02 0.08 0.03 -0.04 3.20 3.26 3h5xA1 HIS 433 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 3h5xA1 HIS 433 HE1 -0.08 0.00 0.02 -0.04 7.75 7.65 3h5xA1 SER 434 H -0.02 0.03 0.17 -0.55 8.46 8.10 3h5xA1 SER 434 HA 0.02 0.11 0.41 -0.75 4.49 4.28 3h5xA1 SER 434 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 3h5xA1 SER 434 HB3 0.00 0.02 0.13 -0.04 3.93 4.05 3h5xA1 GLN 435 H 0.02 0.25 0.18 -0.55 8.47 8.37 3h5xA1 GLN 435 HA -0.00 0.12 0.88 -0.75 4.36 4.61 3h5xA1 GLN 435 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.11 3h5xA1 GLN 435 HB3 -0.02 -0.07 -0.04 -0.04 2.02 1.84 3h5xA1 GLN 435 HG2 0.03 0.22 -0.35 -0.04 2.40 2.26 3h5xA1 GLN 435 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.27 3h5xA1 GLN 435 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 3h5xA1 GLN 435 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3h5xA1 ARG 436 H -0.06 0.11 0.13 -0.55 8.46 8.09 3h5xA1 ARG 436 HA -0.31 0.31 0.78 -0.75 4.34 4.37 3h5xA1 ARG 436 HB2 -0.09 -0.08 0.12 -0.04 1.90 1.81 3h5xA1 ARG 436 HB3 -0.17 0.00 0.10 -0.04 1.80 1.69 3h5xA1 ARG 436 HG2 -0.07 0.11 -0.07 -0.04 1.67 1.60 3h5xA1 ARG 436 HG3 -0.04 0.01 -0.02 -0.04 1.67 1.57 3h5xA1 ARG 436 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 3h5xA1 ARG 436 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3h5xA1 PRO 437 HA -0.20 0.11 0.29 -0.51 4.44 4.13 3h5xA1 PRO 437 HB2 -0.20 -0.02 0.05 -0.04 2.28 2.07 3h5xA1 PRO 437 HB3 -0.18 0.11 0.07 -0.04 2.02 1.98 3h5xA1 PRO 437 HG2 -0.53 0.04 0.12 -0.04 2.03 1.61 3h5xA1 PRO 437 HG3 -0.71 0.13 0.10 -0.04 2.03 1.51 3h5xA1 PRO 437 HD2 -0.56 0.05 0.22 -0.04 3.68 3.35 3h5xA1 PRO 437 HD3 -1.18 0.29 0.26 -0.04 3.65 2.98 3h5xA1 ILE 438 H -0.15 0.10 -0.38 -0.55 8.25 7.28 3h5xA1 ILE 438 HA -0.10 0.07 0.36 -0.75 4.18 3.76 3h5xA1 ILE 438 HB -0.06 0.00 0.08 -0.04 1.89 1.87 3h5xA1 ILE 438 HG12 -0.00 0.02 -0.00 -0.04 1.49 1.46 3h5xA1 ILE 438 HG13 -0.02 0.01 0.09 -0.04 1.21 1.24 3h5xA1 ILE 438 HG23 -0.05 -0.00 -0.07 -0.04 0.93 0.77 3h5xA1 ILE 438 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 3h5xA1 GLN 439 H -0.08 0.71 -0.20 -0.55 8.47 8.35 3h5xA1 GLN 439 HA -0.00 0.09 0.60 -0.75 4.36 4.29 3h5xA1 GLN 439 HB2 -0.04 0.09 0.11 -0.04 2.15 2.26 3h5xA1 GLN 439 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3h5xA1 GLN 439 HG2 -0.01 0.03 0.03 -0.04 2.40 2.42 3h5xA1 GLN 439 HG3 -0.03 -0.09 0.02 -0.04 2.39 2.24 3h5xA1 GLN 439 HE21 0.00 0.05 0.04 -0.04 6.97 7.02 3h5xA1 GLN 439 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 3h5xA1 LEU 440 H -0.08 0.40 -0.26 -0.55 8.37 7.88 3h5xA1 LEU 440 HA -0.01 0.13 0.79 -0.75 4.35 4.50 3h5xA1 LEU 440 HB2 -0.09 0.07 0.01 -0.04 1.64 1.59 3h5xA1 LEU 440 HB3 -0.06 -0.06 0.07 -0.04 1.64 1.55 3h5xA1 LEU 440 HG -0.05 -0.06 -0.28 -0.04 1.64 1.21 3h5xA1 LEU 440 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 3h5xA1 LEU 440 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3h5xA1 MET 441 H -0.08 0.31 -0.25 -0.55 8.47 7.90 3h5xA1 MET 441 HA -0.22 0.04 0.35 -0.75 4.52 3.93 3h5xA1 MET 441 HB2 -0.11 0.08 0.11 -0.04 2.15 2.18 3h5xA1 MET 441 HB3 -0.87 -0.00 -0.01 -0.04 2.03 1.11 3h5xA1 MET 441 HG2 -0.21 0.19 0.06 -0.04 2.63 2.63 3h5xA1 MET 441 HG3 -0.30 -0.01 0.04 -0.04 2.56 2.25 3h5xA1 MET 441 HE3 -0.19 0.01 -0.06 -0.04 2.10 1.82 3h5xA1 SER 442 H 0.09 0.20 -0.25 -0.55 8.46 7.96 3h5xA1 SER 442 HA 0.33 0.08 0.37 -0.75 4.49 4.51 3h5xA1 SER 442 HB2 0.10 0.07 0.06 -0.04 3.95 4.14 3h5xA1 SER 442 HB3 0.12 0.01 -0.05 -0.04 3.93 3.97 3h5xA1 LEU 443 H 0.06 0.18 -0.26 -0.55 8.37 7.81 3h5xA1 LEU 443 HA 0.10 0.04 0.39 -0.75 4.35 4.12 3h5xA1 LEU 443 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 3h5xA1 LEU 443 HB3 0.02 0.09 0.13 -0.04 1.64 1.84 3h5xA1 LEU 443 HG 0.01 -0.03 -0.28 -0.04 1.64 1.30 3h5xA1 LEU 443 HD13 0.06 0.00 0.04 -0.04 0.93 1.00 3h5xA1 LEU 443 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 3h5xA1 LEU 444 H 0.04 0.56 -0.10 -0.55 8.37 8.32 3h5xA1 LEU 444 HA 0.08 0.02 0.40 -0.75 4.35 4.09 3h5xA1 LEU 444 HB2 0.03 0.10 0.09 -0.04 1.64 1.82 3h5xA1 LEU 444 HB3 0.23 -0.05 -0.04 -0.04 1.64 1.74 3h5xA1 LEU 444 HG -0.04 0.06 0.02 -0.04 1.64 1.64 3h5xA1 LEU 444 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 3h5xA1 LEU 444 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.58 3h5xA1 GLY 445 H 0.18 0.63 -0.19 -0.55 8.43 8.50 3h5xA1 GLY 445 HA2 0.25 -0.02 0.37 -0.51 4.01 4.10 3h5xA1 GLY 445 HA3 0.37 0.11 0.28 -0.51 4.01 4.26 3h5xA1 GLU 446 H 0.18 0.61 -0.09 -0.55 8.60 8.76 3h5xA1 GLU 446 HA 0.14 0.02 0.45 -0.75 4.29 4.15 3h5xA1 GLU 446 HB2 0.17 0.13 0.14 -0.04 2.09 2.50 3h5xA1 GLU 446 HB3 0.18 -0.08 0.03 -0.04 1.99 2.07 3h5xA1 GLU 446 HG2 0.13 0.23 0.11 -0.04 2.34 2.77 3h5xA1 GLU 446 HG3 0.11 -0.05 -0.01 -0.04 2.34 2.36 3h5xA1 ALA 447 H 0.26 0.48 -0.28 -0.55 8.40 8.31 3h5xA1 ALA 447 HA 0.63 0.01 0.35 -0.75 4.34 4.58 3h5xA1 ALA 447 HB3 0.20 0.02 0.04 -0.04 1.41 1.62 3h5xA1 ALA 448 H 0.35 0.57 -0.21 -0.55 8.40 8.57 3h5xA1 ALA 448 HA 0.24 -0.06 0.34 -0.75 4.34 4.10 3h5xA1 ALA 448 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 3h5xA1 LEU 449 H 0.19 0.44 -0.42 -0.55 8.37 8.03 3h5xA1 LEU 449 HA 0.19 0.01 0.38 -0.75 4.35 4.18 3h5xA1 LEU 449 HB2 0.01 0.18 0.09 -0.04 1.64 1.88 3h5xA1 LEU 449 HB3 0.11 -0.07 0.02 -0.04 1.64 1.65 3h5xA1 LEU 449 HG -0.02 0.22 0.07 -0.04 1.64 1.87 3h5xA1 LEU 449 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.89 3h5xA1 LEU 449 HD23 -0.56 -0.03 -0.07 -0.04 0.89 0.19 3h5xA1 HIS 450 H 0.35 0.48 -0.49 -0.55 8.41 8.20 3h5xA1 HIS 450 HA 0.11 0.12 0.65 -0.75 4.63 4.76 3h5xA1 HIS 450 HB2 0.21 0.17 0.09 -0.04 3.26 3.69 3h5xA1 HIS 450 HB3 -0.05 -0.13 0.13 -0.04 3.20 3.11 3h5xA1 HIS 450 HD2 0.08 0.19 0.03 -0.04 6.97 7.22 3h5xA1 HIS 450 HE1 -0.12 -0.09 -0.15 -0.04 7.75 7.35 3h5xA1 GLY 451 H 0.25 0.48 -0.26 -0.55 8.43 8.35 3h5xA1 GLY 451 HA2 0.05 0.07 0.30 -0.51 4.01 3.93 3h5xA1 GLY 451 HA3 0.11 0.13 0.71 -0.51 4.01 4.45 3h5xA1 PRO 452 HA 0.12 0.03 0.39 -0.51 4.44 4.47 3h5xA1 PRO 452 HB2 0.05 0.04 0.08 -0.04 2.28 2.41 3h5xA1 PRO 452 HB3 0.04 0.02 0.09 -0.04 2.02 2.14 3h5xA1 PRO 452 HG2 0.00 0.08 0.11 -0.04 2.03 2.18 3h5xA1 PRO 452 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 3h5xA1 PRO 452 HD2 0.03 0.16 0.23 -0.04 3.68 4.06 3h5xA1 PRO 452 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 3h5xA1 ALA 453 H 0.10 0.18 -0.05 -0.55 8.40 8.09 3h5xA1 ALA 453 HA 0.07 0.07 0.38 -0.75 4.34 4.11 3h5xA1 ALA 453 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 3h5xA1 PHE 454 H 0.28 0.20 -0.25 -0.55 8.34 8.02 3h5xA1 PHE 454 HA 0.04 0.05 0.43 -0.75 4.62 4.37 3h5xA1 PHE 454 HB2 0.06 -0.01 0.05 -0.04 3.15 3.21 3h5xA1 PHE 454 HB3 0.15 0.15 -0.04 -0.04 3.06 3.28 3h5xA1 PHE 454 HD2 0.05 0.10 -0.02 -0.04 7.28 7.37 3h5xA1 PHE 454 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.29 3h5xA1 PHE 454 HZ -0.06 0.07 0.02 -0.04 7.32 7.30 3h5xA1 TYR 455 H 0.31 0.47 -0.24 -0.55 8.29 8.28 3h5xA1 TYR 455 HA -0.01 0.02 0.26 -0.75 4.56 4.07 3h5xA1 TYR 455 HB2 0.13 0.14 -0.06 -0.04 3.06 3.23 3h5xA1 TYR 455 HB3 0.05 -0.02 0.06 -0.04 2.98 3.03 3h5xA1 TYR 455 HD2 0.05 -0.01 -0.16 -0.04 7.15 6.98 3h5xA1 TYR 455 HE2 -0.01 0.11 -0.07 -0.04 6.85 6.84 3h5xA1 SER 456 H 0.08 0.53 -0.23 -0.55 8.46 8.29 3h5xA1 SER 456 HA -0.09 0.01 0.50 -0.75 4.49 4.16 3h5xA1 SER 456 HB2 0.04 -0.06 0.10 -0.04 3.95 3.99 3h5xA1 SER 456 HB3 0.02 0.16 0.18 -0.04 3.93 4.25 3h5xA1 LYS 457 H -0.12 0.43 -0.09 -0.55 8.42 8.09 3h5xA1 LYS 457 HA -0.11 0.01 0.47 -0.75 4.32 3.93 3h5xA1 LYS 457 HB2 -0.10 0.00 0.15 -0.04 1.87 1.88 3h5xA1 LYS 457 HB3 -0.41 0.16 0.19 -0.04 1.79 1.69 3h5xA1 LYS 457 HG2 -0.17 0.02 -0.17 -0.04 1.46 1.09 3h5xA1 LYS 457 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 3h5xA1 LYS 457 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3h5xA1 LYS 457 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 3h5xA1 LYS 457 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.98 3h5xA1 LYS 457 HE3 0.04 0.02 -0.05 -0.04 2.99 2.97 3h5xA1 ILE 458 H -0.43 0.50 -0.16 -0.55 8.25 7.61 3h5xA1 ILE 458 HA -0.25 0.06 0.44 -0.75 4.18 3.68 3h5xA1 ILE 458 HB -0.38 0.06 0.09 -0.04 1.89 1.63 3h5xA1 ILE 458 HG12 -1.11 0.08 0.02 -0.04 1.49 0.43 3h5xA1 ILE 458 HG13 -0.44 -0.03 -0.04 -0.04 1.21 0.66 3h5xA1 ILE 458 HG23 -0.16 0.00 -0.16 -0.04 0.93 0.58 3h5xA1 ILE 458 HD13 -0.19 0.01 -0.12 -0.04 0.88 0.54 3h5xA1 SER 459 H -0.39 0.64 -0.04 -0.55 8.46 8.12 3h5xA1 SER 459 HA -0.28 0.00 0.39 -0.75 4.49 3.85 3h5xA1 SER 459 HB2 -0.22 0.03 0.12 -0.04 3.95 3.84 3h5xA1 SER 459 HB3 -0.22 -0.05 0.04 -0.04 3.93 3.65 3h5xA1 LYS 460 H -0.16 0.49 -0.32 -0.55 8.42 7.88 3h5xA1 LYS 460 HA -0.08 -0.02 0.43 -0.75 4.32 3.90 3h5xA1 LYS 460 HB2 -0.08 0.11 0.15 -0.04 1.87 2.01 3h5xA1 LYS 460 HB3 -0.09 0.14 0.10 -0.04 1.79 1.90 3h5xA1 LYS 460 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.31 3h5xA1 LYS 460 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.38 3h5xA1 LYS 460 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 3h5xA1 LYS 460 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 3h5xA1 LYS 460 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.87 3h5xA1 LYS 460 HE3 -0.06 0.19 -0.01 -0.04 2.99 3.07 3h5xA1 LEU 461 H -0.13 0.33 -0.20 -0.55 8.37 7.82 3h5xA1 LEU 461 HA -0.10 0.03 0.45 -0.75 4.35 3.98 3h5xA1 LEU 461 HB2 -0.14 0.07 0.15 -0.04 1.64 1.69 3h5xA1 LEU 461 HB3 -0.16 0.01 0.02 -0.04 1.64 1.47 3h5xA1 LEU 461 HG -0.10 0.08 0.08 -0.04 1.64 1.66 3h5xA1 LEU 461 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 3h5xA1 LEU 461 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.73 3h5xA1 VAL 462 H -0.12 0.48 -0.14 -0.55 8.24 7.91 3h5xA1 VAL 462 HA -0.07 0.04 0.36 -0.75 4.13 3.71 3h5xA1 VAL 462 HB -0.11 0.04 0.14 -0.04 2.12 2.14 3h5xA1 VAL 462 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 3h5xA1 VAL 462 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 3h5xA1 ILE 463 H -0.08 0.50 -0.08 -0.55 8.25 8.04 3h5xA1 ILE 463 HA -0.01 0.03 0.37 -0.75 4.18 3.82 3h5xA1 ILE 463 HB -0.05 0.03 0.18 -0.04 1.89 2.01 3h5xA1 ILE 463 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.46 3h5xA1 ILE 463 HG13 -0.06 0.03 0.10 -0.04 1.21 1.23 3h5xA1 ILE 463 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 3h5xA1 ILE 463 HD13 -0.06 -0.04 -0.03 -0.04 0.88 0.71 3h5xA1 ALA 464 H -0.05 0.45 -0.08 -0.55 8.40 8.18 3h5xA1 ALA 464 HA -0.03 -0.10 0.31 -0.75 4.34 3.76 3h5xA1 ALA 464 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.41 3h5xA1 GLU 465 H -0.05 0.30 -0.74 -0.55 8.60 7.57 3h5xA1 GLU 465 HA -0.03 0.03 0.41 -0.75 4.29 3.95 3h5xA1 GLU 465 HB2 -0.04 0.18 0.13 -0.04 2.09 2.32 3h5xA1 GLU 465 HB3 -0.02 -0.09 0.08 -0.04 1.99 1.92 3h5xA1 GLU 465 HG2 -0.05 -0.05 0.00 -0.04 2.34 2.20 3h5xA1 GLU 465 HG3 -0.08 0.06 0.01 -0.04 2.34 2.28 3h5xA1 ASP 472 HA -0.23 0.00 0.22 -0.75 4.63 3.86 3h5xA1 ASP 472 HB2 -0.17 -0.05 -0.06 -0.04 2.71 2.39 3h5xA1 ASP 472 HB3 -0.09 -0.06 0.02 -0.04 2.70 2.53 3h5xA1 PHE 473 H -0.01 0.20 0.08 -0.55 8.34 8.06 3h5xA1 PHE 473 HA 0.03 -0.02 0.36 -0.75 4.62 4.24 3h5xA1 PHE 473 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.10 3h5xA1 PHE 473 HB3 -0.00 -0.05 0.03 -0.04 3.06 3.00 3h5xA1 PHE 473 HD2 -0.00 -0.10 0.05 -0.04 7.28 7.19 3h5xA1 PHE 473 HE2 -0.01 -0.08 -0.00 -0.04 7.38 7.25 3h5xA1 PHE 473 HZ -0.01 -0.10 0.02 -0.04 7.32 7.19 3h5xA1 TYR 474 H 0.29 0.12 0.11 -0.55 8.29 8.25 3h5xA1 TYR 474 HA 0.04 0.08 0.56 -0.75 4.56 4.48 3h5xA1 TYR 474 HB2 0.03 -0.01 0.06 -0.04 3.06 3.10 3h5xA1 TYR 474 HB3 0.03 -0.02 0.12 -0.04 2.98 3.07 3h5xA1 TYR 474 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.02 3h5xA1 TYR 474 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.70 3h5xA1 VAL 475 H -0.30 0.16 0.18 -0.55 8.24 7.73 3h5xA1 VAL 475 HA -0.19 0.19 0.86 -0.75 4.13 4.23 3h5xA1 VAL 475 HB -0.17 -0.06 0.13 -0.04 2.12 1.97 3h5xA1 VAL 475 HG13 -0.11 0.06 -0.05 -0.04 0.97 0.82 3h5xA1 VAL 475 HG23 -0.08 0.04 -0.03 -0.04 0.95 0.83 3h5xA1 PRO 476 HA -0.21 -0.01 0.35 -0.51 4.44 4.06 3h5xA1 PRO 476 HB2 -0.03 0.04 -0.09 -0.04 2.28 2.16 3h5xA1 PRO 476 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 3h5xA1 PRO 476 HG2 -0.14 0.04 0.01 -0.04 2.03 1.90 3h5xA1 PRO 476 HG3 -0.06 0.03 0.01 -0.04 2.03 1.98 3h5xA1 PRO 476 HD2 -0.08 0.08 0.14 -0.04 3.68 3.78 3h5xA1 PRO 476 HD3 -0.14 0.29 0.23 -0.04 3.65 3.98 3h5xA1 ARG 477 H 0.01 0.05 0.14 -0.55 8.46 8.11 3h5xA1 ARG 477 HA 0.08 0.22 0.66 -0.75 4.34 4.54 3h5xA1 ARG 477 HB2 0.03 0.00 0.14 -0.04 1.90 2.02 3h5xA1 ARG 477 HB3 -0.00 -0.14 0.06 -0.04 1.80 1.68 3h5xA1 ARG 477 HG2 0.04 -0.00 0.08 -0.04 1.67 1.75 3h5xA1 ARG 477 HG3 0.04 0.10 0.03 -0.04 1.67 1.80 3h5xA1 ARG 477 HD2 0.04 -0.03 0.04 -0.04 3.22 3.22 3h5xA1 ARG 477 HD3 0.06 0.04 0.02 -0.04 3.22 3.30 3h5xA1 GLN 478 H -0.08 0.15 0.13 -0.55 8.47 8.12 3h5xA1 GLN 478 HA -1.10 0.13 0.19 -0.75 4.36 2.83 3h5xA1 GLN 478 HB2 -0.13 0.05 0.09 -0.04 2.15 2.12 3h5xA1 GLN 478 HB3 -0.11 -0.04 0.09 -0.04 2.02 1.92 3h5xA1 GLN 478 HG2 -0.28 0.02 0.02 -0.04 2.40 2.12 3h5xA1 GLN 478 HG3 0.01 0.01 -0.38 -0.04 2.39 1.99 3h5xA1 GLN 478 HE21 -0.27 0.00 -0.03 -0.04 6.97 6.63 3h5xA1 GLN 478 HE22 0.10 0.49 0.10 -0.04 7.69 8.33 3h5xA1 GLU 479 H -0.08 0.06 -0.14 -0.55 8.60 7.89 3h5xA1 GLU 479 HA -0.04 0.10 0.33 -0.75 4.29 3.93 3h5xA1 GLU 479 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 3h5xA1 GLU 479 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 3h5xA1 GLU 479 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 3h5xA1 GLU 479 HG3 -0.09 -0.00 0.00 -0.04 2.34 2.21 3h5xA1 PRO 480 HA 0.10 0.08 0.55 -0.51 4.44 4.66 3h5xA1 PRO 480 HB2 0.03 0.08 -0.04 -0.04 2.28 2.31 3h5xA1 PRO 480 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 3h5xA1 PRO 480 HG2 0.04 -0.00 0.04 -0.04 2.03 2.07 3h5xA1 PRO 480 HG3 0.05 0.06 0.03 -0.04 2.03 2.12 3h5xA1 PRO 480 HD2 -0.02 0.10 -0.19 -0.04 3.68 3.53 3h5xA1 PRO 480 HD3 0.01 0.05 0.05 -0.04 3.65 3.72 3h5xA1 MET 481 H -0.06 0.40 -0.41 -0.55 8.47 7.86 3h5xA1 MET 481 HA 0.07 0.04 0.38 -0.75 4.52 4.26 3h5xA1 MET 481 HB2 -0.18 0.15 -0.12 -0.04 2.15 1.96 3h5xA1 MET 481 HB3 -0.23 0.04 -0.04 -0.04 2.03 1.77 3h5xA1 MET 481 HG2 0.22 0.03 -0.27 -0.04 2.63 2.57 3h5xA1 MET 481 HG3 0.13 -0.03 -0.21 -0.04 2.56 2.41 3h5xA1 MET 481 HE3 -0.49 -0.00 0.01 -0.04 2.10 1.58 3h5xA1 PHE 482 H 0.09 0.69 0.00 -0.55 8.34 8.57 3h5xA1 PHE 482 HA -0.07 0.04 0.36 -0.75 4.62 4.20 3h5xA1 PHE 482 HB2 -0.10 0.07 0.08 -0.04 3.15 3.16 3h5xA1 PHE 482 HB3 -0.07 0.07 0.16 -0.04 3.06 3.19 3h5xA1 PHE 482 HD2 -0.07 0.12 -0.22 -0.04 7.28 7.06 3h5xA1 PHE 482 HE2 -0.11 0.04 -0.06 -0.04 7.38 7.21 3h5xA1 PHE 482 HZ -0.29 -0.01 -0.07 -0.04 7.32 6.90 3h5xA1 ARG 483 H 0.21 0.47 -0.24 -0.55 8.46 8.35 3h5xA1 ARG 483 HA -0.01 0.04 0.32 -0.75 4.34 3.94 3h5xA1 ARG 483 HB2 0.20 0.04 0.09 -0.04 1.90 2.19 3h5xA1 ARG 483 HB3 0.31 -0.02 -0.01 -0.04 1.80 2.05 3h5xA1 ARG 483 HG2 0.43 -0.02 -0.03 -0.04 1.67 2.01 3h5xA1 ARG 483 HG3 0.26 0.17 0.04 -0.04 1.67 2.10 3h5xA1 ARG 483 HD2 0.17 0.00 -0.04 -0.04 3.22 3.32 3h5xA1 ARG 483 HD3 0.15 -0.03 -0.04 -0.04 3.22 3.25 3h5xA1 TRP 484 H 0.26 0.49 -0.25 -0.55 7.97 7.92 3h5xA1 TRP 484 HA -0.00 -0.09 0.40 -0.75 4.62 4.17 3h5xA1 TRP 484 HB2 0.01 -0.03 0.09 -0.04 3.23 3.26 3h5xA1 TRP 484 HB3 -0.02 0.11 0.16 -0.04 3.23 3.43 3h5xA1 TRP 484 HD1 0.01 -0.11 0.00 -0.04 7.22 7.09 3h5xA1 TRP 484 HE1 0.01 -0.07 -0.02 -0.04 10.20 10.07 3h5xA1 TRP 484 HE3 -0.03 0.08 -0.11 -0.04 7.59 7.48 3h5xA1 TRP 484 HZ2 -0.00 -0.04 -0.04 -0.04 7.44 7.32 3h5xA1 TRP 484 HZ3 -0.01 -0.01 -0.13 -0.04 7.13 6.94 3h5xA1 TRP 484 HH2 -0.00 -0.09 -0.17 -0.04 7.19 6.88 3h5xA1 MET 485 H 0.16 0.59 -0.12 -0.55 8.47 8.55 3h5xA1 MET 485 HA -0.45 0.00 0.39 -0.75 4.52 3.71 3h5xA1 MET 485 HB2 0.13 0.01 0.13 -0.04 2.15 2.38 3h5xA1 MET 485 HB3 -0.29 0.09 0.11 -0.04 2.03 1.90 3h5xA1 MET 485 HG2 -0.05 0.12 -0.16 -0.04 2.63 2.50 3h5xA1 MET 485 HG3 -0.20 0.01 -0.15 -0.04 2.56 2.18 3h5xA1 MET 485 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 3h5xA1 ARG 486 H -0.61 0.51 -0.17 -0.55 8.46 7.63 3h5xA1 ARG 486 HA -0.62 0.07 0.36 -0.75 4.34 3.39 3h5xA1 ARG 486 HB2 -1.73 0.01 0.07 -0.04 1.90 0.21 3h5xA1 ARG 486 HB3 -1.91 -0.03 -0.07 -0.04 1.80 -0.26 3h5xA1 ARG 486 HG2 -1.35 0.05 -0.01 -0.04 1.67 0.33 3h5xA1 ARG 486 HG3 -1.56 -0.10 -0.09 -0.04 1.67 -0.11 3h5xA1 ARG 486 HD2 -0.73 0.04 -0.07 -0.04 3.22 2.43 3h5xA1 ARG 486 HD3 -1.60 -0.05 -0.11 -0.04 3.22 1.42 3h5xA1 PHE 487 H -0.38 0.43 -0.16 -0.55 8.34 7.67 3h5xA1 PHE 487 HA -0.12 0.24 0.90 -0.75 4.62 4.88 3h5xA1 PHE 487 HB2 -0.05 -0.00 0.01 -0.04 3.15 3.07 3h5xA1 PHE 487 HB3 -0.05 -0.05 0.12 -0.04 3.06 3.03 3h5xA1 PHE 487 HD2 -0.04 0.07 -0.08 -0.04 7.28 7.18 3h5xA1 PHE 487 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3h5xA1 PHE 487 HZ 0.00 -0.08 -0.08 -0.04 7.32 7.11 3h5xA1 SER 488 H -0.33 0.44 -0.16 -0.55 8.46 7.87 3h5xA1 SER 488 HA -0.29 0.01 0.11 -0.75 4.49 3.57 3h5xA1 SER 488 HB2 -0.03 0.39 0.60 -0.04 3.95 4.87 3h5xA1 SER 488 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90