USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 TYR OH : rot 180:sc= 0.0411 USER MOD Set 1.2: A 50 LYS NZ :NH3+ -117:sc= 1.08 (180deg=-1.64) USER MOD Set 2.1: A 49 THR OG1 : rot -170:sc= -0.653 USER MOD Set 2.2: A 51 THR OG1 : rot 54:sc= 0.599 USER MOD Single : A 1 MET CE :methyl -155:sc= -0.163 (180deg=-1.05) USER MOD Single : A 1 MET N :NH3+ -121:sc= -0.115 (180deg=-0.259) USER MOD Single : A 2 THR OG1 : rot -48:sc= 0.0827 USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= 1.06 (180deg=0.88) USER MOD Single : A 8 ASN : amide:sc= -1.54! K(o=-1.5!,f=-0.19) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc=9.73e-05 (180deg=-1.08) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0125 USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= -0.345 (180deg=-1.29!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.42 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 160:sc= 0 USER MOD Single : A 25 THR OG1 : rot 68:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ -166:sc= -0.0145 (180deg=-0.262) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.23 K(o=-1.2,f=-3.5!) USER MOD Single : A 37 ASN : amide:sc= -6.28! C(o=-6.3!,f=-7.9!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 45 TYR OH : rot 165:sc= -0.485 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.983 -3.743 6.652 1.00 1.26 N ATOM 2 CA MET A 1 -12.425 -3.306 5.340 1.00 0.43 C ATOM 3 C MET A 1 -11.071 -2.629 5.573 1.00 0.41 C ATOM 4 O MET A 1 -10.804 -1.558 5.068 1.00 0.68 O ATOM 5 CB MET A 1 -13.388 -2.313 4.685 1.00 1.24 C ATOM 6 CG MET A 1 -14.655 -3.048 4.242 1.00 1.63 C ATOM 7 SD MET A 1 -15.800 -1.877 3.464 1.00 2.41 S ATOM 8 CE MET A 1 -16.210 -0.913 4.942 1.00 2.91 C ATOM 0 H1 MET A 1 -13.134 -4.772 6.639 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.315 -3.501 7.411 1.00 1.26 H new ATOM 0 H3 MET A 1 -13.889 -3.262 6.821 1.00 1.26 H new ATOM 0 HA MET A 1 -12.296 -4.169 4.687 1.00 0.43 H new ATOM 0 HB2 MET A 1 -13.642 -1.519 5.387 1.00 1.24 H new ATOM 0 HB3 MET A 1 -12.911 -1.839 3.827 1.00 1.24 H new ATOM 0 HG2 MET A 1 -14.400 -3.842 3.541 1.00 1.63 H new ATOM 0 HG3 MET A 1 -15.131 -3.522 5.100 1.00 1.63 H new ATOM 0 HE1 MET A 1 -17.188 -0.449 4.814 1.00 2.91 H new ATOM 0 HE2 MET A 1 -16.231 -1.571 5.811 1.00 2.91 H new ATOM 0 HE3 MET A 1 -15.458 -0.138 5.091 1.00 2.91 H new ATOM 20 N THR A 2 -10.220 -3.250 6.348 1.00 0.23 N ATOM 21 CA THR A 2 -8.880 -2.655 6.637 1.00 0.19 C ATOM 22 C THR A 2 -7.848 -3.175 5.632 1.00 0.15 C ATOM 23 O THR A 2 -7.796 -4.352 5.334 1.00 0.20 O ATOM 24 CB THR A 2 -8.448 -3.046 8.052 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.491 -2.735 8.965 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.182 -2.278 8.437 1.00 0.23 C ATOM 0 H THR A 2 -10.396 -4.149 6.796 1.00 0.23 H new ATOM 0 HA THR A 2 -8.945 -1.570 6.555 1.00 0.19 H new ATOM 0 HB THR A 2 -8.241 -4.116 8.085 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.810 -1.824 8.799 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.878 -2.560 9.445 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.383 -2.519 7.736 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.382 -1.207 8.404 1.00 0.23 H new ATOM 34 N TYR A 3 -7.021 -2.299 5.119 1.00 0.10 N ATOM 35 CA TYR A 3 -5.967 -2.709 4.134 1.00 0.08 C ATOM 36 C TYR A 3 -4.592 -2.376 4.718 1.00 0.09 C ATOM 37 O TYR A 3 -4.438 -1.410 5.439 1.00 0.18 O ATOM 38 CB TYR A 3 -6.168 -1.946 2.824 1.00 0.08 C ATOM 39 CG TYR A 3 -7.443 -2.414 2.165 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.411 -3.491 1.274 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.656 -1.777 2.450 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.593 -3.931 0.665 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.838 -2.218 1.842 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.806 -3.295 0.948 1.00 0.15 C ATOM 45 OH TYR A 3 -10.972 -3.729 0.350 1.00 0.19 O ATOM 0 H TYR A 3 -7.030 -1.304 5.342 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.036 -3.779 3.938 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.217 -0.874 3.018 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.320 -2.111 2.160 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.475 -3.984 1.055 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.681 -0.945 3.139 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.568 -4.762 -0.024 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.774 -1.727 2.063 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.722 -3.178 0.658 1.00 0.19 H new ATOM 55 N LYS A 4 -3.595 -3.176 4.425 1.00 0.10 N ATOM 56 CA LYS A 4 -2.220 -2.926 4.969 1.00 0.10 C ATOM 57 C LYS A 4 -1.251 -2.649 3.820 1.00 0.10 C ATOM 58 O LYS A 4 -1.355 -3.226 2.755 1.00 0.11 O ATOM 59 CB LYS A 4 -1.751 -4.168 5.733 1.00 0.12 C ATOM 60 CG LYS A 4 -0.399 -3.886 6.394 1.00 0.23 C ATOM 61 CD LYS A 4 0.067 -5.126 7.156 1.00 0.45 C ATOM 62 CE LYS A 4 1.407 -4.837 7.833 1.00 1.22 C ATOM 63 NZ LYS A 4 1.755 -5.962 8.749 1.00 1.98 N ATOM 0 H LYS A 4 -3.675 -3.999 3.827 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.245 -2.064 5.636 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.487 -4.441 6.489 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.664 -5.015 5.052 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.337 -3.613 5.638 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.485 -3.039 7.075 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.676 -5.407 7.902 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.168 -5.969 6.473 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.187 -4.712 7.082 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.350 -3.903 8.392 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 2.562 -5.688 9.345 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.938 -6.183 9.353 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.008 -6.801 8.188 1.00 1.98 H new ATOM 77 N LEU A 5 -0.294 -1.776 4.037 1.00 0.11 N ATOM 78 CA LEU A 5 0.712 -1.451 2.977 1.00 0.11 C ATOM 79 C LEU A 5 2.104 -1.817 3.484 1.00 0.11 C ATOM 80 O LEU A 5 2.510 -1.414 4.556 1.00 0.12 O ATOM 81 CB LEU A 5 0.678 0.056 2.664 1.00 0.11 C ATOM 82 CG LEU A 5 1.811 0.433 1.685 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.620 -0.294 0.347 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.794 1.947 1.452 1.00 0.13 C ATOM 0 H LEU A 5 -0.167 -1.270 4.914 1.00 0.11 H new ATOM 0 HA LEU A 5 0.477 -2.014 2.074 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.287 0.322 2.232 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.782 0.627 3.587 1.00 0.11 H new ATOM 0 HG LEU A 5 2.768 0.135 2.114 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.425 -0.020 -0.334 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.636 -1.371 0.513 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.663 -0.008 -0.089 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.593 2.218 0.761 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.833 2.239 1.028 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.944 2.463 2.400 1.00 0.13 H new ATOM 96 N ILE A 6 2.853 -2.548 2.704 1.00 0.11 N ATOM 97 CA ILE A 6 4.243 -2.917 3.103 1.00 0.13 C ATOM 98 C ILE A 6 5.191 -2.060 2.268 1.00 0.10 C ATOM 99 O ILE A 6 5.137 -2.075 1.054 1.00 0.10 O ATOM 100 CB ILE A 6 4.481 -4.396 2.799 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.532 -5.246 3.647 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.930 -4.759 3.131 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.544 -6.689 3.142 1.00 0.33 C ATOM 0 H ILE A 6 2.558 -2.910 1.797 1.00 0.11 H new ATOM 0 HA ILE A 6 4.406 -2.750 4.168 1.00 0.13 H new ATOM 0 HB ILE A 6 4.295 -4.587 1.742 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.836 -5.214 4.693 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.521 -4.841 3.596 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.100 -5.814 2.914 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.605 -4.151 2.528 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.119 -4.571 4.188 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.867 -7.292 3.748 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.219 -6.713 2.102 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.554 -7.092 3.216 1.00 0.33 H new ATOM 115 N LEU A 7 6.040 -1.289 2.899 1.00 0.11 N ATOM 116 CA LEU A 7 6.967 -0.404 2.131 1.00 0.12 C ATOM 117 C LEU A 7 8.362 -1.020 2.080 1.00 0.11 C ATOM 118 O LEU A 7 9.012 -1.191 3.093 1.00 0.14 O ATOM 119 CB LEU A 7 7.046 0.952 2.840 1.00 0.16 C ATOM 120 CG LEU A 7 5.649 1.596 2.903 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.625 2.669 3.994 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.301 2.249 1.559 1.00 0.25 C ATOM 0 H LEU A 7 6.131 -1.234 3.913 1.00 0.11 H new ATOM 0 HA LEU A 7 6.594 -0.284 1.114 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.441 0.822 3.847 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.735 1.609 2.309 1.00 0.16 H new ATOM 0 HG LEU A 7 4.919 0.818 3.127 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.635 3.123 4.036 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.857 2.214 4.957 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.366 3.435 3.767 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.310 2.700 1.619 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.037 3.019 1.327 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.308 1.493 0.774 1.00 0.25 H new ATOM 134 N ASN A 8 8.835 -1.337 0.901 1.00 0.10 N ATOM 135 CA ASN A 8 10.198 -1.924 0.744 1.00 0.11 C ATOM 136 C ASN A 8 10.972 -1.039 -0.236 1.00 0.12 C ATOM 137 O ASN A 8 11.324 -1.451 -1.324 1.00 0.14 O ATOM 138 CB ASN A 8 10.075 -3.341 0.174 1.00 0.12 C ATOM 139 CG ASN A 8 11.436 -4.036 0.217 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.052 -4.130 1.260 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.934 -4.532 -0.882 1.00 0.17 N ATOM 0 H ASN A 8 8.324 -1.211 0.027 1.00 0.10 H new ATOM 0 HA ASN A 8 10.714 -1.973 1.703 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.346 -3.912 0.749 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.710 -3.300 -0.852 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.841 -4.999 -0.866 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.417 -4.453 -1.757 1.00 0.17 H new ATOM 148 N GLY A 9 11.249 0.175 0.157 1.00 0.14 N ATOM 149 CA GLY A 9 12.011 1.102 -0.725 1.00 0.18 C ATOM 150 C GLY A 9 13.501 0.785 -0.631 1.00 0.20 C ATOM 151 O GLY A 9 13.920 -0.048 0.148 1.00 0.24 O ATOM 0 H GLY A 9 10.977 0.566 1.059 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.671 1.002 -1.756 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.829 2.135 -0.429 1.00 0.18 H new ATOM 155 N LYS A 10 14.312 1.459 -1.399 1.00 0.24 N ATOM 156 CA LYS A 10 15.776 1.212 -1.328 1.00 0.30 C ATOM 157 C LYS A 10 16.282 1.656 0.048 1.00 0.34 C ATOM 158 O LYS A 10 17.128 1.020 0.647 1.00 0.52 O ATOM 159 CB LYS A 10 16.488 2.023 -2.413 1.00 0.38 C ATOM 160 CG LYS A 10 16.056 1.532 -3.797 1.00 1.13 C ATOM 161 CD LYS A 10 16.777 2.351 -4.874 1.00 1.51 C ATOM 162 CE LYS A 10 16.356 1.871 -6.270 1.00 2.19 C ATOM 163 NZ LYS A 10 15.068 2.519 -6.646 1.00 2.71 N ATOM 0 H LYS A 10 14.023 2.169 -2.072 1.00 0.24 H new ATOM 0 HA LYS A 10 15.980 0.152 -1.480 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.251 3.081 -2.303 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.568 1.925 -2.303 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.292 0.474 -3.910 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.976 1.632 -3.910 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.540 3.409 -4.757 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.856 2.251 -4.756 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.127 2.118 -7.000 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.246 0.787 -6.276 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.352 1.787 -6.829 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.747 3.131 -5.869 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.205 3.091 -7.504 1.00 2.71 H new ATOM 177 N THR A 11 15.769 2.761 0.538 1.00 0.41 N ATOM 178 CA THR A 11 16.211 3.291 1.871 1.00 0.53 C ATOM 179 C THR A 11 15.014 3.425 2.820 1.00 0.44 C ATOM 180 O THR A 11 15.178 3.530 4.020 1.00 0.49 O ATOM 181 CB THR A 11 16.845 4.670 1.670 1.00 0.71 C ATOM 182 OG1 THR A 11 16.788 5.396 2.889 1.00 0.78 O ATOM 183 CG2 THR A 11 16.080 5.432 0.585 1.00 0.92 C ATOM 0 H THR A 11 15.058 3.323 0.069 1.00 0.41 H new ATOM 0 HA THR A 11 16.931 2.599 2.307 1.00 0.53 H new ATOM 0 HB THR A 11 17.884 4.552 1.364 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.195 6.279 2.763 1.00 0.78 H new ATOM 0 HG21 THR A 11 16.532 6.414 0.442 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.122 4.874 -0.350 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.040 5.552 0.889 1.00 0.92 H new ATOM 191 N LEU A 12 13.810 3.422 2.300 1.00 0.33 N ATOM 192 CA LEU A 12 12.604 3.550 3.184 1.00 0.30 C ATOM 193 C LEU A 12 11.996 2.169 3.423 1.00 0.30 C ATOM 194 O LEU A 12 11.619 1.483 2.493 1.00 0.60 O ATOM 195 CB LEU A 12 11.567 4.456 2.505 1.00 0.35 C ATOM 196 CG LEU A 12 10.299 4.567 3.372 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.641 5.163 4.747 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.288 5.471 2.658 1.00 0.55 C ATOM 0 H LEU A 12 13.609 3.337 1.304 1.00 0.33 H new ATOM 0 HA LEU A 12 12.898 3.986 4.139 1.00 0.30 H new ATOM 0 HB2 LEU A 12 11.992 5.447 2.342 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.311 4.054 1.525 1.00 0.35 H new ATOM 0 HG LEU A 12 9.875 3.574 3.519 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.735 5.235 5.348 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.362 4.521 5.253 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.070 6.157 4.616 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.386 5.557 3.263 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.723 6.460 2.513 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.035 5.040 1.689 1.00 0.55 H new ATOM 210 N LYS A 13 11.888 1.757 4.664 1.00 0.20 N ATOM 211 CA LYS A 13 11.291 0.421 4.969 1.00 0.18 C ATOM 212 C LYS A 13 10.308 0.557 6.134 1.00 0.21 C ATOM 213 O LYS A 13 10.632 1.078 7.182 1.00 0.29 O ATOM 214 CB LYS A 13 12.405 -0.556 5.343 1.00 0.20 C ATOM 215 CG LYS A 13 13.276 -0.815 4.109 1.00 0.28 C ATOM 216 CD LYS A 13 14.355 -1.861 4.427 1.00 0.81 C ATOM 217 CE LYS A 13 15.485 -1.240 5.260 1.00 1.32 C ATOM 218 NZ LYS A 13 15.972 0.008 4.607 1.00 2.02 N ATOM 0 H LYS A 13 12.189 2.291 5.479 1.00 0.20 H new ATOM 0 HA LYS A 13 10.760 0.046 4.094 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.010 -0.146 6.152 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.979 -1.491 5.706 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.655 -1.163 3.284 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.745 0.114 3.785 1.00 0.28 H new ATOM 0 HD2 LYS A 13 13.911 -2.694 4.971 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.760 -2.266 3.500 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.127 -1.019 6.266 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.305 -1.951 5.363 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.991 0.118 4.785 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.804 -0.048 3.582 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.462 0.826 4.997 1.00 2.02 H new ATOM 232 N GLY A 14 9.111 0.086 5.952 1.00 0.19 N ATOM 233 CA GLY A 14 8.111 0.186 7.052 1.00 0.24 C ATOM 234 C GLY A 14 6.759 -0.362 6.598 1.00 0.20 C ATOM 235 O GLY A 14 6.621 -0.904 5.519 1.00 0.19 O ATOM 0 H GLY A 14 8.780 -0.361 5.097 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.462 -0.370 7.922 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.004 1.226 7.360 1.00 0.24 H new ATOM 239 N GLU A 15 5.758 -0.219 7.426 1.00 0.19 N ATOM 240 CA GLU A 15 4.402 -0.720 7.066 1.00 0.18 C ATOM 241 C GLU A 15 3.346 0.172 7.724 1.00 0.18 C ATOM 242 O GLU A 15 3.605 0.835 8.709 1.00 0.24 O ATOM 243 CB GLU A 15 4.243 -2.156 7.569 1.00 0.23 C ATOM 244 CG GLU A 15 4.391 -2.181 9.091 1.00 0.43 C ATOM 245 CD GLU A 15 4.494 -3.630 9.571 1.00 0.86 C ATOM 246 OE1 GLU A 15 3.462 -4.275 9.675 1.00 1.68 O ATOM 247 OE2 GLU A 15 5.602 -4.071 9.826 1.00 1.51 O ATOM 0 H GLU A 15 5.823 0.226 8.341 1.00 0.19 H new ATOM 0 HA GLU A 15 4.276 -0.699 5.984 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.267 -2.548 7.281 1.00 0.23 H new ATOM 0 HB3 GLU A 15 4.993 -2.799 7.109 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.279 -1.624 9.390 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.536 -1.692 9.558 1.00 0.43 H new ATOM 254 N THR A 16 2.161 0.194 7.183 1.00 0.16 N ATOM 255 CA THR A 16 1.083 1.044 7.769 1.00 0.17 C ATOM 256 C THR A 16 -0.281 0.453 7.422 1.00 0.16 C ATOM 257 O THR A 16 -0.390 -0.452 6.618 1.00 0.25 O ATOM 258 CB THR A 16 1.185 2.468 7.212 1.00 0.18 C ATOM 259 OG1 THR A 16 0.071 3.228 7.659 1.00 0.34 O ATOM 260 CG2 THR A 16 1.197 2.433 5.682 1.00 0.30 C ATOM 0 H THR A 16 1.890 -0.341 6.358 1.00 0.16 H new ATOM 0 HA THR A 16 1.198 1.074 8.852 1.00 0.17 H new ATOM 0 HB THR A 16 2.109 2.925 7.565 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.134 4.140 7.306 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.270 3.450 5.295 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.053 1.852 5.338 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.277 1.973 5.321 1.00 0.30 H new ATOM 268 N THR A 17 -1.326 0.961 8.024 1.00 0.15 N ATOM 269 CA THR A 17 -2.699 0.443 7.745 1.00 0.14 C ATOM 270 C THR A 17 -3.662 1.621 7.618 1.00 0.15 C ATOM 271 O THR A 17 -3.398 2.709 8.093 1.00 0.21 O ATOM 272 CB THR A 17 -3.154 -0.457 8.897 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.023 0.247 10.125 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.296 -1.722 8.936 1.00 0.20 C ATOM 0 H THR A 17 -1.286 1.720 8.704 1.00 0.15 H new ATOM 0 HA THR A 17 -2.690 -0.131 6.819 1.00 0.14 H new ATOM 0 HB THR A 17 -4.197 -0.738 8.747 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.315 -0.327 10.864 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.624 -2.359 9.758 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.400 -2.262 7.995 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.251 -1.449 9.084 1.00 0.20 H new ATOM 282 N THR A 18 -4.777 1.413 6.984 1.00 0.13 N ATOM 283 CA THR A 18 -5.761 2.518 6.827 1.00 0.16 C ATOM 284 C THR A 18 -7.143 1.918 6.578 1.00 0.14 C ATOM 285 O THR A 18 -7.271 0.764 6.217 1.00 0.12 O ATOM 286 CB THR A 18 -5.354 3.408 5.643 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.135 4.593 5.656 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.580 2.668 4.319 1.00 0.18 C ATOM 0 H THR A 18 -5.052 0.524 6.566 1.00 0.13 H new ATOM 0 HA THR A 18 -5.784 3.125 7.732 1.00 0.16 H new ATOM 0 HB THR A 18 -4.297 3.657 5.735 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.686 5.287 5.129 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.287 3.311 3.489 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.979 1.759 4.303 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.634 2.408 4.223 1.00 0.18 H new ATOM 296 N GLU A 19 -8.178 2.692 6.757 1.00 0.17 N ATOM 297 CA GLU A 19 -9.561 2.180 6.521 1.00 0.19 C ATOM 298 C GLU A 19 -10.033 2.684 5.160 1.00 0.20 C ATOM 299 O GLU A 19 -9.871 3.841 4.828 1.00 0.28 O ATOM 300 CB GLU A 19 -10.491 2.708 7.618 1.00 0.27 C ATOM 301 CG GLU A 19 -11.852 2.012 7.520 1.00 1.13 C ATOM 302 CD GLU A 19 -11.700 0.536 7.897 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.721 0.210 8.546 1.00 2.22 O ATOM 304 OE2 GLU A 19 -12.566 -0.241 7.529 1.00 2.16 O ATOM 0 H GLU A 19 -8.126 3.665 7.059 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.571 1.090 6.540 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.050 2.530 8.599 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.615 3.786 7.515 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.568 2.496 8.184 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -12.246 2.101 6.507 1.00 1.13 H new ATOM 311 N ALA A 20 -10.604 1.825 4.360 1.00 0.20 N ATOM 312 CA ALA A 20 -11.071 2.256 3.010 1.00 0.24 C ATOM 313 C ALA A 20 -12.329 1.459 2.640 1.00 0.28 C ATOM 314 O ALA A 20 -12.445 0.290 2.944 1.00 0.39 O ATOM 315 CB ALA A 20 -9.940 1.993 1.985 1.00 0.25 C ATOM 0 H ALA A 20 -10.768 0.843 4.582 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.314 3.319 3.008 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.268 2.304 0.993 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.053 2.560 2.268 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.701 0.930 1.971 1.00 0.25 H new ATOM 321 N VAL A 21 -13.274 2.090 1.996 1.00 0.27 N ATOM 322 CA VAL A 21 -14.524 1.372 1.619 1.00 0.33 C ATOM 323 C VAL A 21 -14.182 0.193 0.710 1.00 0.29 C ATOM 324 O VAL A 21 -14.855 -0.820 0.714 1.00 0.38 O ATOM 325 CB VAL A 21 -15.463 2.334 0.884 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.921 3.432 1.844 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.726 2.974 -0.297 1.00 0.55 C ATOM 0 H VAL A 21 -13.234 3.070 1.715 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.016 1.002 2.518 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.328 1.781 0.517 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.589 4.117 1.322 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.448 2.983 2.686 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.053 3.981 2.210 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.397 3.658 -0.817 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.860 3.525 0.070 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.396 2.196 -0.985 1.00 0.55 H new ATOM 337 N ASP A 22 -13.147 0.313 -0.074 1.00 0.23 N ATOM 338 CA ASP A 22 -12.779 -0.812 -0.981 1.00 0.24 C ATOM 339 C ASP A 22 -11.305 -0.711 -1.372 1.00 0.20 C ATOM 340 O ASP A 22 -10.596 0.194 -0.971 1.00 0.26 O ATOM 341 CB ASP A 22 -13.647 -0.758 -2.243 1.00 0.27 C ATOM 342 CG ASP A 22 -13.277 0.470 -3.079 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.740 1.407 -2.513 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.542 0.451 -4.269 1.00 1.16 O ATOM 0 H ASP A 22 -12.544 1.134 -0.127 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.946 -1.756 -0.462 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.506 -1.665 -2.831 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.701 -0.717 -1.968 1.00 0.27 H new ATOM 349 N ALA A 23 -10.840 -1.644 -2.154 1.00 0.19 N ATOM 350 CA ALA A 23 -9.415 -1.626 -2.576 1.00 0.18 C ATOM 351 C ALA A 23 -9.161 -0.409 -3.467 1.00 0.19 C ATOM 352 O ALA A 23 -8.121 0.215 -3.395 1.00 0.26 O ATOM 353 CB ALA A 23 -9.103 -2.905 -3.357 1.00 0.23 C ATOM 0 H ALA A 23 -11.389 -2.421 -2.520 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.774 -1.569 -1.696 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.058 -2.896 -3.668 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.285 -3.772 -2.722 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.743 -2.959 -4.237 1.00 0.23 H new ATOM 359 N ALA A 24 -10.097 -0.069 -4.314 1.00 0.22 N ATOM 360 CA ALA A 24 -9.901 1.101 -5.214 1.00 0.24 C ATOM 361 C ALA A 24 -9.541 2.340 -4.390 1.00 0.22 C ATOM 362 O ALA A 24 -8.754 3.161 -4.819 1.00 0.27 O ATOM 363 CB ALA A 24 -11.188 1.357 -6.005 1.00 0.29 C ATOM 0 H ALA A 24 -10.989 -0.553 -4.420 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.086 0.890 -5.907 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.046 2.213 -6.664 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.430 0.477 -6.601 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.005 1.563 -5.314 1.00 0.29 H new ATOM 369 N THR A 25 -10.091 2.494 -3.206 1.00 0.20 N ATOM 370 CA THR A 25 -9.766 3.675 -2.358 1.00 0.21 C ATOM 371 C THR A 25 -8.331 3.567 -1.852 1.00 0.17 C ATOM 372 O THR A 25 -7.606 4.541 -1.791 1.00 0.23 O ATOM 373 CB THR A 25 -10.725 3.749 -1.171 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.058 3.870 -1.650 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.376 4.970 -0.317 1.00 0.36 C ATOM 0 H THR A 25 -10.757 1.842 -2.792 1.00 0.20 H new ATOM 0 HA THR A 25 -9.871 4.580 -2.957 1.00 0.21 H new ATOM 0 HB THR A 25 -10.636 2.845 -0.569 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.322 3.039 -2.097 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.058 5.027 0.532 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.352 4.880 0.046 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.469 5.874 -0.919 1.00 0.36 H new ATOM 383 N ALA A 26 -7.918 2.385 -1.482 1.00 0.12 N ATOM 384 CA ALA A 26 -6.533 2.206 -0.973 1.00 0.12 C ATOM 385 C ALA A 26 -5.558 2.655 -2.058 1.00 0.13 C ATOM 386 O ALA A 26 -4.552 3.280 -1.788 1.00 0.18 O ATOM 387 CB ALA A 26 -6.319 0.732 -0.639 1.00 0.12 C ATOM 0 H ALA A 26 -8.483 1.536 -1.511 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.368 2.800 -0.074 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.306 0.587 -0.264 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.035 0.424 0.123 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.463 0.131 -1.537 1.00 0.12 H new ATOM 393 N GLU A 27 -5.853 2.345 -3.279 1.00 0.13 N ATOM 394 CA GLU A 27 -4.931 2.771 -4.367 1.00 0.17 C ATOM 395 C GLU A 27 -4.715 4.281 -4.260 1.00 0.18 C ATOM 396 O GLU A 27 -3.609 4.775 -4.355 1.00 0.27 O ATOM 397 CB GLU A 27 -5.569 2.469 -5.725 1.00 0.21 C ATOM 398 CG GLU A 27 -5.709 0.960 -5.917 1.00 0.30 C ATOM 399 CD GLU A 27 -6.348 0.684 -7.280 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.550 1.632 -8.020 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.623 -0.471 -7.561 1.00 1.06 O ATOM 0 H GLU A 27 -6.678 1.823 -3.575 1.00 0.13 H new ATOM 0 HA GLU A 27 -3.985 2.238 -4.276 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.548 2.944 -5.789 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.958 2.890 -6.524 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.732 0.481 -5.856 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.322 0.535 -5.122 1.00 0.30 H new ATOM 408 N LYS A 28 -5.777 5.013 -4.075 1.00 0.17 N ATOM 409 CA LYS A 28 -5.678 6.495 -3.974 1.00 0.21 C ATOM 410 C LYS A 28 -4.951 6.905 -2.687 1.00 0.19 C ATOM 411 O LYS A 28 -4.101 7.773 -2.693 1.00 0.23 O ATOM 412 CB LYS A 28 -7.095 7.063 -3.937 1.00 0.28 C ATOM 413 CG LYS A 28 -7.832 6.668 -5.217 1.00 1.25 C ATOM 414 CD LYS A 28 -9.253 7.235 -5.183 1.00 1.32 C ATOM 415 CE LYS A 28 -10.029 6.744 -6.406 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.434 7.326 -7.641 1.00 2.67 N ATOM 0 H LYS A 28 -6.723 4.642 -3.988 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.119 6.878 -4.828 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.628 6.684 -3.065 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.062 8.148 -3.843 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.298 7.047 -6.088 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.864 5.583 -5.311 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.759 6.923 -4.269 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.221 8.324 -5.173 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.001 5.655 -6.454 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -11.077 7.032 -6.324 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.088 7.192 -8.438 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.265 8.342 -7.499 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.533 6.851 -7.849 1.00 2.67 H new ATOM 430 N VAL A 29 -5.308 6.313 -1.579 1.00 0.18 N ATOM 431 CA VAL A 29 -4.671 6.698 -0.285 1.00 0.18 C ATOM 432 C VAL A 29 -3.204 6.255 -0.239 1.00 0.15 C ATOM 433 O VAL A 29 -2.324 7.040 0.054 1.00 0.18 O ATOM 434 CB VAL A 29 -5.443 6.036 0.866 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.689 6.225 2.187 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.829 6.675 0.978 1.00 0.23 C ATOM 0 H VAL A 29 -6.013 5.579 -1.513 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.702 7.783 -0.188 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.541 4.970 0.662 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.246 5.751 2.995 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.702 5.769 2.111 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.582 7.289 2.396 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.380 6.208 1.794 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.723 7.742 1.176 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.372 6.531 0.044 1.00 0.23 H new ATOM 446 N PHE A 30 -2.932 5.007 -0.494 1.00 0.10 N ATOM 447 CA PHE A 30 -1.518 4.542 -0.425 1.00 0.09 C ATOM 448 C PHE A 30 -0.689 5.177 -1.542 1.00 0.10 C ATOM 449 O PHE A 30 0.446 5.555 -1.331 1.00 0.15 O ATOM 450 CB PHE A 30 -1.435 3.011 -0.543 1.00 0.10 C ATOM 451 CG PHE A 30 -1.985 2.304 0.700 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.625 2.706 2.006 1.00 0.09 C ATOM 453 CD2 PHE A 30 -2.857 1.216 0.535 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.137 2.025 3.117 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.364 0.541 1.654 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.005 0.945 2.941 1.00 0.10 C ATOM 0 H PHE A 30 -3.618 4.295 -0.745 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.118 4.846 0.542 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -1.993 2.685 -1.421 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.397 2.716 -0.697 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.954 3.540 2.147 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.138 0.898 -0.458 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.860 2.336 4.113 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.035 -0.295 1.520 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.398 0.423 3.801 1.00 0.10 H new ATOM 466 N LYS A 31 -1.221 5.304 -2.727 1.00 0.10 N ATOM 467 CA LYS A 31 -0.414 5.921 -3.815 1.00 0.12 C ATOM 468 C LYS A 31 -0.039 7.350 -3.416 1.00 0.13 C ATOM 469 O LYS A 31 1.083 7.778 -3.600 1.00 0.16 O ATOM 470 CB LYS A 31 -1.214 5.937 -5.118 1.00 0.13 C ATOM 471 CG LYS A 31 -0.352 6.536 -6.233 1.00 0.21 C ATOM 472 CD LYS A 31 -1.039 6.329 -7.586 1.00 0.67 C ATOM 473 CE LYS A 31 -2.301 7.193 -7.672 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.734 7.290 -9.093 1.00 2.07 N ATOM 0 H LYS A 31 -2.164 5.012 -2.986 1.00 0.10 H new ATOM 0 HA LYS A 31 0.492 5.336 -3.969 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.520 4.925 -5.383 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.125 6.523 -4.992 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.196 7.600 -6.053 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.631 6.065 -6.238 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -0.355 6.589 -8.394 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.299 5.278 -7.714 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -3.096 6.758 -7.066 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.103 8.187 -7.271 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.591 7.876 -9.156 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -1.976 7.723 -9.658 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -2.938 6.338 -9.459 1.00 2.07 H new ATOM 488 N GLN A 32 -0.964 8.093 -2.864 1.00 0.13 N ATOM 489 CA GLN A 32 -0.648 9.488 -2.449 1.00 0.16 C ATOM 490 C GLN A 32 0.360 9.447 -1.302 1.00 0.16 C ATOM 491 O GLN A 32 1.330 10.177 -1.284 1.00 0.19 O ATOM 492 CB GLN A 32 -1.935 10.177 -1.982 1.00 0.19 C ATOM 493 CG GLN A 32 -1.630 11.612 -1.550 1.00 0.28 C ATOM 494 CD GLN A 32 -2.935 12.317 -1.176 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.009 11.801 -1.417 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.888 13.483 -0.591 1.00 1.77 N ATOM 0 H GLN A 32 -1.922 7.792 -2.684 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.225 10.042 -3.287 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.670 10.179 -2.787 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.373 9.623 -1.152 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.948 11.611 -0.700 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.132 12.149 -2.357 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.987 13.916 -0.389 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.752 13.961 -0.336 1.00 1.77 H new ATOM 505 N TYR A 33 0.142 8.582 -0.350 1.00 0.14 N ATOM 506 CA TYR A 33 1.091 8.474 0.790 1.00 0.15 C ATOM 507 C TYR A 33 2.470 8.100 0.256 1.00 0.16 C ATOM 508 O TYR A 33 3.467 8.691 0.617 1.00 0.19 O ATOM 509 CB TYR A 33 0.592 7.402 1.766 1.00 0.17 C ATOM 510 CG TYR A 33 1.577 7.235 2.901 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.453 8.011 4.059 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.612 6.297 2.794 1.00 0.22 C ATOM 513 CE1 TYR A 33 2.363 7.850 5.110 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.521 6.134 3.847 1.00 0.25 C ATOM 515 CZ TYR A 33 3.397 6.911 5.006 1.00 0.26 C ATOM 516 OH TYR A 33 4.292 6.749 6.043 1.00 0.30 O ATOM 0 H TYR A 33 -0.654 7.945 -0.314 1.00 0.14 H new ATOM 0 HA TYR A 33 1.156 9.427 1.315 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.385 7.684 2.160 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.463 6.454 1.243 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.655 8.734 4.142 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.709 5.700 1.900 1.00 0.22 H new ATOM 0 HE1 TYR A 33 2.268 8.451 6.002 1.00 0.24 H new ATOM 0 HE2 TYR A 33 4.318 5.409 3.765 1.00 0.25 H new ATOM 0 HH TYR A 33 4.944 6.057 5.807 1.00 0.30 H new ATOM 526 N ALA A 34 2.537 7.133 -0.617 1.00 0.15 N ATOM 527 CA ALA A 34 3.849 6.729 -1.192 1.00 0.18 C ATOM 528 C ALA A 34 4.440 7.902 -1.980 1.00 0.20 C ATOM 529 O ALA A 34 5.607 8.219 -1.859 1.00 0.25 O ATOM 530 CB ALA A 34 3.631 5.531 -2.124 1.00 0.20 C ATOM 0 H ALA A 34 1.735 6.603 -0.958 1.00 0.15 H new ATOM 0 HA ALA A 34 4.539 6.452 -0.395 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.585 5.225 -2.552 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.205 4.703 -1.558 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.948 5.813 -2.925 1.00 0.20 H new ATOM 536 N ASN A 35 3.642 8.543 -2.790 1.00 0.20 N ATOM 537 CA ASN A 35 4.158 9.685 -3.590 1.00 0.25 C ATOM 538 C ASN A 35 4.674 10.759 -2.633 1.00 0.26 C ATOM 539 O ASN A 35 5.736 11.320 -2.827 1.00 0.33 O ATOM 540 CB ASN A 35 3.025 10.255 -4.448 1.00 0.29 C ATOM 541 CG ASN A 35 3.556 11.405 -5.304 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.655 11.879 -5.092 1.00 1.11 O ATOM 543 ND2 ASN A 35 2.816 11.878 -6.270 1.00 1.23 N ATOM 0 H ASN A 35 2.656 8.324 -2.931 1.00 0.20 H new ATOM 0 HA ASN A 35 4.967 9.354 -4.242 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.611 9.474 -5.087 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.215 10.608 -3.810 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.160 12.645 -6.847 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.894 11.480 -6.448 1.00 1.23 H new ATOM 550 N ASP A 36 3.939 11.041 -1.595 1.00 0.26 N ATOM 551 CA ASP A 36 4.398 12.069 -0.622 1.00 0.30 C ATOM 552 C ASP A 36 5.674 11.574 0.063 1.00 0.32 C ATOM 553 O ASP A 36 6.432 12.348 0.613 1.00 0.45 O ATOM 554 CB ASP A 36 3.309 12.302 0.428 1.00 0.38 C ATOM 555 CG ASP A 36 2.122 13.018 -0.220 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.315 13.617 -1.265 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.040 12.958 0.340 1.00 1.29 O ATOM 0 H ASP A 36 3.042 10.605 -1.379 1.00 0.26 H new ATOM 0 HA ASP A 36 4.600 13.005 -1.143 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.987 11.350 0.851 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.703 12.899 1.250 1.00 0.38 H new ATOM 562 N ASN A 37 5.916 10.287 0.038 1.00 0.33 N ATOM 563 CA ASN A 37 7.140 9.732 0.692 1.00 0.40 C ATOM 564 C ASN A 37 8.239 9.519 -0.354 1.00 0.42 C ATOM 565 O ASN A 37 9.289 8.984 -0.060 1.00 0.59 O ATOM 566 CB ASN A 37 6.800 8.393 1.348 1.00 0.43 C ATOM 567 CG ASN A 37 5.778 8.620 2.463 1.00 0.48 C ATOM 568 OD1 ASN A 37 4.737 7.996 2.484 1.00 0.64 O ATOM 569 ND2 ASN A 37 6.031 9.495 3.397 1.00 0.59 N ATOM 0 H ASN A 37 5.316 9.594 -0.409 1.00 0.33 H new ATOM 0 HA ASN A 37 7.494 10.434 1.447 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.398 7.703 0.606 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.702 7.935 1.754 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.354 9.654 4.144 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.905 10.020 3.381 1.00 0.59 H new ATOM 576 N GLY A 38 8.019 9.954 -1.567 1.00 0.32 N ATOM 577 CA GLY A 38 9.066 9.796 -2.618 1.00 0.38 C ATOM 578 C GLY A 38 9.224 8.327 -3.026 1.00 0.39 C ATOM 579 O GLY A 38 10.305 7.897 -3.376 1.00 0.72 O ATOM 0 H GLY A 38 7.161 10.411 -1.875 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.801 10.392 -3.491 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.017 10.178 -2.248 1.00 0.38 H new ATOM 583 N VAL A 39 8.164 7.553 -3.000 1.00 0.24 N ATOM 584 CA VAL A 39 8.255 6.111 -3.404 1.00 0.22 C ATOM 585 C VAL A 39 7.510 5.911 -4.727 1.00 0.25 C ATOM 586 O VAL A 39 6.345 6.233 -4.845 1.00 0.40 O ATOM 587 CB VAL A 39 7.605 5.245 -2.326 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.691 3.773 -2.730 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.334 5.449 -1.000 1.00 0.32 C ATOM 0 H VAL A 39 7.234 7.860 -2.715 1.00 0.24 H new ATOM 0 HA VAL A 39 9.301 5.827 -3.523 1.00 0.22 H new ATOM 0 HB VAL A 39 6.559 5.531 -2.215 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.227 3.157 -1.960 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.171 3.624 -3.676 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.737 3.487 -2.842 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.870 4.831 -0.231 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.380 5.164 -1.112 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.273 6.498 -0.709 1.00 0.32 H new ATOM 599 N ASP A 40 8.167 5.370 -5.721 1.00 0.27 N ATOM 600 CA ASP A 40 7.490 5.139 -7.033 1.00 0.29 C ATOM 601 C ASP A 40 8.108 3.931 -7.744 1.00 0.26 C ATOM 602 O ASP A 40 9.165 4.025 -8.336 1.00 0.36 O ATOM 603 CB ASP A 40 7.648 6.379 -7.916 1.00 0.39 C ATOM 604 CG ASP A 40 6.768 7.509 -7.378 1.00 0.66 C ATOM 605 OD1 ASP A 40 5.693 7.214 -6.882 1.00 1.33 O ATOM 606 OD2 ASP A 40 7.180 8.653 -7.480 1.00 1.21 O ATOM 0 H ASP A 40 9.144 5.078 -5.681 1.00 0.27 H new ATOM 0 HA ASP A 40 6.433 4.945 -6.853 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.691 6.694 -7.934 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.368 6.144 -8.943 1.00 0.39 H new ATOM 611 N GLY A 41 7.479 2.787 -7.670 1.00 0.20 N ATOM 612 CA GLY A 41 8.073 1.580 -8.325 1.00 0.22 C ATOM 613 C GLY A 41 6.987 0.578 -8.714 1.00 0.18 C ATOM 614 O GLY A 41 6.002 0.931 -9.332 1.00 0.26 O ATOM 0 H GLY A 41 6.591 2.635 -7.191 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.630 1.881 -9.212 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.784 1.107 -7.647 1.00 0.22 H new ATOM 618 N GLU A 42 7.165 -0.679 -8.396 1.00 0.13 N ATOM 619 CA GLU A 42 6.153 -1.707 -8.789 1.00 0.15 C ATOM 620 C GLU A 42 5.132 -1.910 -7.676 1.00 0.14 C ATOM 621 O GLU A 42 5.472 -2.196 -6.545 1.00 0.18 O ATOM 622 CB GLU A 42 6.864 -3.032 -9.055 1.00 0.21 C ATOM 623 CG GLU A 42 7.690 -2.919 -10.337 1.00 0.31 C ATOM 624 CD GLU A 42 8.530 -4.185 -10.518 1.00 1.28 C ATOM 625 OE1 GLU A 42 8.039 -5.116 -11.134 1.00 2.07 O ATOM 626 OE2 GLU A 42 9.651 -4.201 -10.036 1.00 1.98 O ATOM 0 H GLU A 42 7.968 -1.039 -7.881 1.00 0.13 H new ATOM 0 HA GLU A 42 5.636 -1.364 -9.685 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.510 -3.285 -8.215 1.00 0.21 H new ATOM 0 HB3 GLU A 42 6.134 -3.836 -9.150 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.032 -2.781 -11.195 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.338 -2.044 -10.288 1.00 0.31 H new ATOM 633 N TRP A 43 3.875 -1.774 -8.000 1.00 0.13 N ATOM 634 CA TRP A 43 2.798 -1.966 -6.987 1.00 0.11 C ATOM 635 C TRP A 43 2.142 -3.330 -7.192 1.00 0.11 C ATOM 636 O TRP A 43 1.854 -3.730 -8.303 1.00 0.13 O ATOM 637 CB TRP A 43 1.742 -0.879 -7.172 1.00 0.12 C ATOM 638 CG TRP A 43 2.274 0.425 -6.683 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.111 1.235 -7.371 1.00 0.13 C ATOM 640 CD2 TRP A 43 2.015 1.084 -5.415 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.377 2.354 -6.603 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.722 2.306 -5.387 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.238 0.739 -4.297 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.658 3.159 -4.286 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.171 1.594 -3.188 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.878 2.801 -3.181 1.00 0.12 C ATOM 0 H TRP A 43 3.545 -1.535 -8.935 1.00 0.13 H new ATOM 0 HA TRP A 43 3.225 -1.910 -5.986 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.468 -0.800 -8.224 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.836 -1.141 -6.626 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.506 1.040 -8.357 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.982 3.120 -6.898 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.689 -0.191 -4.292 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.207 4.089 -4.286 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.570 1.319 -2.334 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.822 3.456 -2.324 1.00 0.12 H new ATOM 657 N THR A 44 1.886 -4.038 -6.125 1.00 0.10 N ATOM 658 CA THR A 44 1.223 -5.373 -6.235 1.00 0.10 C ATOM 659 C THR A 44 0.151 -5.453 -5.152 1.00 0.11 C ATOM 660 O THR A 44 0.269 -4.834 -4.113 1.00 0.22 O ATOM 661 CB THR A 44 2.255 -6.484 -6.022 1.00 0.12 C ATOM 662 OG1 THR A 44 2.679 -6.482 -4.669 1.00 0.22 O ATOM 663 CG2 THR A 44 3.458 -6.249 -6.936 1.00 0.22 C ATOM 0 H THR A 44 2.109 -3.747 -5.173 1.00 0.10 H new ATOM 0 HA THR A 44 0.779 -5.496 -7.223 1.00 0.10 H new ATOM 0 HB THR A 44 1.804 -7.448 -6.260 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.338 -7.194 -4.532 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.191 -7.041 -6.783 1.00 0.22 H new ATOM 0 HG22 THR A 44 3.131 -6.253 -7.976 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.910 -5.285 -6.702 1.00 0.22 H new ATOM 671 N TYR A 45 -0.908 -6.186 -5.389 1.00 0.09 N ATOM 672 CA TYR A 45 -2.004 -6.275 -4.373 1.00 0.09 C ATOM 673 C TYR A 45 -2.490 -7.720 -4.236 1.00 0.10 C ATOM 674 O TYR A 45 -2.674 -8.427 -5.206 1.00 0.10 O ATOM 675 CB TYR A 45 -3.167 -5.379 -4.819 1.00 0.10 C ATOM 676 CG TYR A 45 -4.374 -5.632 -3.945 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.404 -5.134 -2.638 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.455 -6.374 -4.437 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.515 -5.376 -1.824 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.566 -6.617 -3.622 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.597 -6.118 -2.316 1.00 0.11 C ATOM 682 OH TYR A 45 -7.691 -6.359 -1.511 1.00 0.12 O ATOM 0 H TYR A 45 -1.062 -6.726 -6.240 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.626 -5.944 -3.405 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -2.875 -4.331 -4.757 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.413 -5.580 -5.862 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.570 -4.563 -2.258 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.431 -6.759 -5.446 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.539 -4.991 -0.815 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.399 -7.190 -4.001 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.439 -6.672 -2.061 1.00 0.12 H new ATOM 692 N ASP A 46 -2.717 -8.141 -3.017 1.00 0.10 N ATOM 693 CA ASP A 46 -3.218 -9.527 -2.757 1.00 0.12 C ATOM 694 C ASP A 46 -4.645 -9.430 -2.208 1.00 0.13 C ATOM 695 O ASP A 46 -4.863 -8.980 -1.102 1.00 0.19 O ATOM 696 CB ASP A 46 -2.320 -10.208 -1.724 1.00 0.13 C ATOM 697 CG ASP A 46 -2.824 -11.629 -1.461 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.935 -11.927 -1.865 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.089 -12.395 -0.859 1.00 0.21 O ATOM 0 H ASP A 46 -2.575 -7.576 -2.180 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.208 -10.110 -3.678 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.292 -10.237 -2.084 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.317 -9.635 -0.797 1.00 0.13 H new ATOM 704 N ASP A 47 -5.618 -9.835 -2.977 1.00 0.17 N ATOM 705 CA ASP A 47 -7.033 -9.756 -2.511 1.00 0.20 C ATOM 706 C ASP A 47 -7.257 -10.698 -1.325 1.00 0.22 C ATOM 707 O ASP A 47 -8.077 -10.442 -0.466 1.00 0.31 O ATOM 708 CB ASP A 47 -7.965 -10.151 -3.658 1.00 0.26 C ATOM 709 CG ASP A 47 -9.411 -9.835 -3.273 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.671 -9.692 -2.090 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.233 -9.736 -4.169 1.00 1.14 O ATOM 0 H ASP A 47 -5.494 -10.220 -3.914 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.246 -8.735 -2.194 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.693 -9.611 -4.565 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.860 -11.214 -3.877 1.00 0.26 H new ATOM 716 N ALA A 48 -6.545 -11.789 -1.275 1.00 0.21 N ATOM 717 CA ALA A 48 -6.727 -12.752 -0.151 1.00 0.23 C ATOM 718 C ALA A 48 -6.316 -12.104 1.175 1.00 0.22 C ATOM 719 O ALA A 48 -6.937 -12.317 2.197 1.00 0.30 O ATOM 720 CB ALA A 48 -5.860 -13.989 -0.397 1.00 0.29 C ATOM 0 H ALA A 48 -5.843 -12.057 -1.965 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.777 -13.038 -0.097 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.991 -14.694 0.423 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.158 -14.462 -1.333 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.813 -13.693 -0.457 1.00 0.29 H new ATOM 726 N THR A 49 -5.261 -11.328 1.167 1.00 0.19 N ATOM 727 CA THR A 49 -4.784 -10.677 2.430 1.00 0.21 C ATOM 728 C THR A 49 -5.155 -9.191 2.449 1.00 0.18 C ATOM 729 O THR A 49 -4.843 -8.489 3.392 1.00 0.20 O ATOM 730 CB THR A 49 -3.261 -10.807 2.517 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.662 -10.011 1.503 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.860 -12.270 2.325 1.00 0.42 C ATOM 0 H THR A 49 -4.706 -11.115 0.338 1.00 0.19 H new ATOM 0 HA THR A 49 -5.260 -11.171 3.277 1.00 0.21 H new ATOM 0 HB THR A 49 -2.921 -10.466 3.495 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.704 -10.212 1.453 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.776 -12.361 2.387 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.321 -12.879 3.103 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.198 -12.615 1.348 1.00 0.42 H new ATOM 740 N LYS A 50 -5.801 -8.691 1.428 1.00 0.15 N ATOM 741 CA LYS A 50 -6.158 -7.240 1.428 1.00 0.14 C ATOM 742 C LYS A 50 -4.900 -6.437 1.767 1.00 0.13 C ATOM 743 O LYS A 50 -4.936 -5.487 2.524 1.00 0.16 O ATOM 744 CB LYS A 50 -7.237 -6.972 2.482 1.00 0.18 C ATOM 745 CG LYS A 50 -8.563 -7.597 2.029 1.00 0.29 C ATOM 746 CD LYS A 50 -9.589 -7.566 3.174 1.00 0.81 C ATOM 747 CE LYS A 50 -10.207 -6.169 3.296 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.912 -5.821 2.030 1.00 2.16 N ATOM 0 H LYS A 50 -6.094 -9.216 0.604 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.541 -6.948 0.450 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.935 -7.391 3.442 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.360 -5.899 2.627 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.953 -7.054 1.168 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.397 -8.626 1.709 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.371 -8.302 2.991 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.106 -7.841 4.112 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.906 -6.141 4.132 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -9.430 -5.434 3.505 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.456 -4.994 1.595 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.866 -6.627 1.374 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.907 -5.599 2.236 1.00 2.16 H new ATOM 762 N THR A 51 -3.783 -6.848 1.227 1.00 0.11 N ATOM 763 CA THR A 51 -2.486 -6.161 1.521 1.00 0.11 C ATOM 764 C THR A 51 -1.864 -5.613 0.237 1.00 0.09 C ATOM 765 O THR A 51 -1.726 -6.307 -0.751 1.00 0.09 O ATOM 766 CB THR A 51 -1.521 -7.170 2.150 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.084 -7.673 3.353 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.184 -6.492 2.453 1.00 0.23 C ATOM 0 H THR A 51 -3.711 -7.639 0.587 1.00 0.11 H new ATOM 0 HA THR A 51 -2.672 -5.332 2.204 1.00 0.11 H new ATOM 0 HB THR A 51 -1.354 -7.991 1.453 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.982 -8.021 3.173 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.498 -7.215 2.900 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.248 -6.110 1.528 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.344 -5.667 3.147 1.00 0.23 H new ATOM 776 N PHE A 52 -1.453 -4.374 0.266 1.00 0.07 N ATOM 777 CA PHE A 52 -0.794 -3.755 -0.922 1.00 0.07 C ATOM 778 C PHE A 52 0.716 -3.778 -0.670 1.00 0.07 C ATOM 779 O PHE A 52 1.156 -3.527 0.434 1.00 0.09 O ATOM 780 CB PHE A 52 -1.236 -2.287 -1.052 1.00 0.07 C ATOM 781 CG PHE A 52 -2.588 -2.180 -1.714 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.756 -2.239 -0.945 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.670 -1.987 -3.099 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.006 -2.109 -1.563 1.00 0.09 C ATOM 785 CE2 PHE A 52 -3.919 -1.850 -3.715 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.087 -1.912 -2.947 1.00 0.09 C ATOM 0 H PHE A 52 -1.547 -3.756 1.072 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.061 -4.298 -1.829 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.274 -1.827 -0.064 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.499 -1.733 -1.633 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.693 -2.385 0.123 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.768 -1.944 -3.692 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.908 -2.161 -0.972 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -3.981 -1.697 -4.782 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.051 -1.808 -3.422 1.00 0.09 H new ATOM 796 N THR A 53 1.519 -4.063 -1.662 1.00 0.07 N ATOM 797 CA THR A 53 3.001 -4.080 -1.454 1.00 0.08 C ATOM 798 C THR A 53 3.657 -3.256 -2.560 1.00 0.09 C ATOM 799 O THR A 53 3.346 -3.408 -3.725 1.00 0.13 O ATOM 800 CB THR A 53 3.510 -5.522 -1.515 1.00 0.10 C ATOM 801 OG1 THR A 53 2.915 -6.275 -0.468 1.00 0.14 O ATOM 802 CG2 THR A 53 5.031 -5.537 -1.358 1.00 0.12 C ATOM 0 H THR A 53 1.214 -4.285 -2.609 1.00 0.07 H new ATOM 0 HA THR A 53 3.247 -3.658 -0.480 1.00 0.08 H new ATOM 0 HB THR A 53 3.244 -5.962 -2.476 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.238 -7.199 -0.506 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.391 -6.565 -1.402 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.486 -4.959 -2.162 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.302 -5.098 -0.398 1.00 0.12 H new ATOM 810 N VAL A 54 4.563 -2.384 -2.198 1.00 0.09 N ATOM 811 CA VAL A 54 5.258 -1.535 -3.216 1.00 0.10 C ATOM 812 C VAL A 54 6.770 -1.723 -3.066 1.00 0.11 C ATOM 813 O VAL A 54 7.308 -1.639 -1.979 1.00 0.11 O ATOM 814 CB VAL A 54 4.869 -0.064 -3.001 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.547 0.492 -1.745 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.291 0.758 -4.220 1.00 0.12 C ATOM 0 H VAL A 54 4.854 -2.222 -1.234 1.00 0.09 H new ATOM 0 HA VAL A 54 4.962 -1.828 -4.223 1.00 0.10 H new ATOM 0 HB VAL A 54 3.789 -0.001 -2.871 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.260 1.535 -1.608 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.235 -0.087 -0.876 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.629 0.425 -1.856 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.015 1.802 -4.068 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.370 0.683 -4.353 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.788 0.376 -5.108 1.00 0.12 H new ATOM 826 N THR A 55 7.453 -1.991 -4.153 1.00 0.12 N ATOM 827 CA THR A 55 8.936 -2.204 -4.092 1.00 0.14 C ATOM 828 C THR A 55 9.640 -1.309 -5.114 1.00 0.14 C ATOM 829 O THR A 55 9.285 -1.271 -6.275 1.00 0.18 O ATOM 830 CB THR A 55 9.240 -3.671 -4.405 1.00 0.18 C ATOM 831 OG1 THR A 55 8.540 -4.501 -3.490 1.00 0.29 O ATOM 832 CG2 THR A 55 10.744 -3.927 -4.277 1.00 0.21 C ATOM 0 H THR A 55 7.046 -2.072 -5.085 1.00 0.12 H new ATOM 0 HA THR A 55 9.297 -1.951 -3.095 1.00 0.14 H new ATOM 0 HB THR A 55 8.923 -3.897 -5.423 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.731 -5.441 -3.689 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.955 -4.973 -4.501 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.283 -3.290 -4.978 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.066 -3.701 -3.261 1.00 0.21 H new ATOM 840 N GLU A 56 10.639 -0.587 -4.684 1.00 0.13 N ATOM 841 CA GLU A 56 11.377 0.309 -5.621 1.00 0.15 C ATOM 842 C GLU A 56 12.499 -0.476 -6.303 1.00 0.18 C ATOM 843 O GLU A 56 12.903 -1.490 -5.756 1.00 1.12 O ATOM 844 CB GLU A 56 11.979 1.476 -4.839 1.00 0.18 C ATOM 845 CG GLU A 56 10.849 2.333 -4.269 1.00 0.22 C ATOM 846 CD GLU A 56 10.125 3.051 -5.408 1.00 1.20 C ATOM 847 OE1 GLU A 56 10.799 3.548 -6.295 1.00 1.84 O ATOM 848 OE2 GLU A 56 8.905 3.091 -5.374 1.00 1.95 O ATOM 849 OXT GLU A 56 12.934 -0.051 -7.360 1.00 1.10 O ATOM 0 H GLU A 56 10.977 -0.579 -3.722 1.00 0.13 H new ATOM 0 HA GLU A 56 10.689 0.690 -6.376 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.611 1.102 -4.033 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.615 2.076 -5.490 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.148 1.708 -3.716 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.251 3.061 -3.564 1.00 0.22 H new TER 856 GLU A 56