USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 383 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 84 GLN : amide:sc= 0.729 K(o=1.4,f=0.86) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.642 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.9 K(o=2.3,f=-3!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.38 K(o=2.3,f=-3!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 176:sc= 1.24 (180deg=1.16) USER MOD Single : A 85 TYR OH : rot -166:sc= 1.29 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 153:sc= 1.17 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.366 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ -126:sc= 1.21 (180deg=0.138) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD Single : A 125 HIS : no HE2:sc= 0.686 K(o=0.69,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 1.559 0.820 -1.615 1.00 1.00 N ATOM 2 CA ALA A 79 2.919 0.978 -2.211 1.00 1.00 C ATOM 3 C ALA A 79 3.378 2.449 -2.261 1.00 1.00 C ATOM 4 O ALA A 79 2.636 3.321 -2.714 1.00 1.00 O ATOM 5 CB ALA A 79 2.993 0.329 -3.612 1.00 1.00 C ATOM 0 HA ALA A 79 3.610 0.454 -1.551 1.00 1.00 H new ATOM 0 HB1 ALA A 79 3.995 0.460 -4.021 1.00 1.00 H new ATOM 0 HB2 ALA A 79 2.770 -0.735 -3.532 1.00 1.00 H new ATOM 0 HB3 ALA A 79 2.267 0.804 -4.272 1.00 1.00 H new ATOM 11 N ARG A 80 4.612 2.718 -1.801 1.00 1.00 N ATOM 12 CA ARG A 80 5.380 3.988 -1.925 1.00 1.00 C ATOM 13 C ARG A 80 4.753 5.275 -1.351 1.00 1.00 C ATOM 14 O ARG A 80 5.151 6.380 -1.730 1.00 1.00 O ATOM 15 CB ARG A 80 5.901 4.141 -3.364 1.00 1.00 C ATOM 16 CG ARG A 80 6.755 2.935 -3.775 1.00 1.00 C ATOM 17 CD ARG A 80 7.413 3.155 -5.142 1.00 1.00 C ATOM 18 NE ARG A 80 8.235 1.992 -5.538 1.00 1.00 N ATOM 19 CZ ARG A 80 8.912 1.847 -6.663 1.00 1.00 C ATOM 20 NH1 ARG A 80 8.922 2.765 -7.589 1.00 1.00 N ATOM 21 NH2 ARG A 80 9.607 0.768 -6.882 1.00 1.00 N ATOM 0 H ARG A 80 5.144 2.010 -1.296 1.00 1.00 H new ATOM 0 HA ARG A 80 6.217 3.872 -1.236 1.00 1.00 H new ATOM 0 HB2 ARG A 80 5.060 4.245 -4.049 1.00 1.00 H new ATOM 0 HB3 ARG A 80 6.492 5.053 -3.445 1.00 1.00 H new ATOM 0 HG2 ARG A 80 7.524 2.759 -3.023 1.00 1.00 H new ATOM 0 HG3 ARG A 80 6.132 2.041 -3.809 1.00 1.00 H new ATOM 0 HD2 ARG A 80 6.644 3.332 -5.894 1.00 1.00 H new ATOM 0 HD3 ARG A 80 8.036 4.048 -5.108 1.00 1.00 H new ATOM 0 HE ARG A 80 8.285 1.220 -4.873 1.00 1.00 H new ATOM 0 HH11 ARG A 80 8.396 3.629 -7.457 1.00 1.00 H new ATOM 0 HH12 ARG A 80 9.456 2.619 -8.446 1.00 1.00 H new ATOM 0 HH21 ARG A 80 9.632 0.026 -6.182 1.00 1.00 H new ATOM 0 HH22 ARG A 80 10.127 0.664 -7.753 1.00 1.00 H new ATOM 35 N LYS A 81 3.807 5.150 -0.413 1.00 1.00 N ATOM 36 CA LYS A 81 3.275 6.282 0.375 1.00 1.00 C ATOM 37 C LYS A 81 4.312 6.804 1.373 1.00 1.00 C ATOM 38 O LYS A 81 5.205 6.077 1.814 1.00 1.00 O ATOM 39 CB LYS A 81 1.969 5.890 1.094 1.00 1.00 C ATOM 40 CG LYS A 81 0.691 6.154 0.277 1.00 1.00 C ATOM 41 CD LYS A 81 0.681 5.555 -1.138 1.00 1.00 C ATOM 42 CE LYS A 81 -0.649 5.865 -1.836 1.00 1.00 C ATOM 43 NZ LYS A 81 -0.648 5.408 -3.256 1.00 1.00 N ATOM 0 H LYS A 81 3.381 4.255 -0.173 1.00 1.00 H new ATOM 0 HA LYS A 81 3.049 7.090 -0.321 1.00 1.00 H new ATOM 0 HB2 LYS A 81 2.012 4.831 1.347 1.00 1.00 H new ATOM 0 HB3 LYS A 81 1.906 6.440 2.033 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -0.161 5.757 0.828 1.00 1.00 H new ATOM 0 HG3 LYS A 81 0.546 7.231 0.199 1.00 1.00 H new ATOM 0 HD2 LYS A 81 1.508 5.962 -1.719 1.00 1.00 H new ATOM 0 HD3 LYS A 81 0.829 4.476 -1.085 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -1.464 5.380 -1.298 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -0.837 6.938 -1.799 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -1.563 5.635 -3.694 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 0.113 5.890 -3.775 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -0.493 4.380 -3.290 1.00 1.00 H new ATOM 57 N VAL A 82 4.169 8.071 1.747 1.00 1.00 N ATOM 58 CA VAL A 82 5.029 8.754 2.726 1.00 1.00 C ATOM 59 C VAL A 82 4.836 8.189 4.130 1.00 1.00 C ATOM 60 O VAL A 82 3.704 8.044 4.593 1.00 1.00 O ATOM 61 CB VAL A 82 4.712 10.264 2.739 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.411 11.036 3.866 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.131 10.903 1.408 1.00 1.00 C ATOM 0 H VAL A 82 3.435 8.673 1.372 1.00 1.00 H new ATOM 0 HA VAL A 82 6.065 8.591 2.428 1.00 1.00 H new ATOM 0 HB VAL A 82 3.636 10.332 2.902 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.139 12.090 3.808 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.101 10.633 4.830 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.491 10.934 3.761 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.903 11.969 1.428 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.202 10.764 1.259 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.586 10.431 0.590 1.00 1.00 H new ATOM 73 N LYS A 83 5.940 7.930 4.833 1.00 1.00 N ATOM 74 CA LYS A 83 5.963 7.613 6.265 1.00 1.00 C ATOM 75 C LYS A 83 6.345 8.885 7.026 1.00 1.00 C ATOM 76 O LYS A 83 7.432 9.439 6.851 1.00 1.00 O ATOM 77 CB LYS A 83 6.951 6.481 6.587 1.00 1.00 C ATOM 78 CG LYS A 83 6.387 5.094 6.253 1.00 1.00 C ATOM 79 CD LYS A 83 7.367 3.990 6.680 1.00 1.00 C ATOM 80 CE LYS A 83 6.702 2.607 6.612 1.00 1.00 C ATOM 81 NZ LYS A 83 7.679 1.510 6.869 1.00 1.00 N ATOM 0 H LYS A 83 6.869 7.935 4.412 1.00 1.00 H new ATOM 0 HA LYS A 83 4.976 7.264 6.568 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.873 6.639 6.028 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.209 6.519 7.645 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.431 4.954 6.758 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.195 5.022 5.182 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.244 4.008 6.034 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.715 4.181 7.695 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.896 2.555 7.344 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.250 2.469 5.630 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.181 0.597 6.882 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.397 1.502 6.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.141 1.665 7.788 1.00 1.00 H new ATOM 95 N GLN A 84 5.412 9.370 7.833 1.00 1.00 N ATOM 96 CA GLN A 84 5.621 10.423 8.820 1.00 1.00 C ATOM 97 C GLN A 84 6.154 9.759 10.096 1.00 1.00 C ATOM 98 O GLN A 84 5.756 8.644 10.427 1.00 1.00 O ATOM 99 CB GLN A 84 4.266 11.114 9.051 1.00 1.00 C ATOM 100 CG GLN A 84 4.215 12.077 10.247 1.00 1.00 C ATOM 101 CD GLN A 84 2.800 12.612 10.456 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.506 13.782 10.247 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.870 11.775 10.873 1.00 1.00 N ATOM 0 H GLN A 84 4.451 9.028 7.819 1.00 1.00 H new ATOM 0 HA GLN A 84 6.341 11.174 8.495 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.000 11.666 8.150 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.505 10.347 9.191 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.550 11.563 11.148 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.901 12.907 10.080 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.105 10.798 11.050 1.00 1.00 H new ATOM 0 HE22 GLN A 84 0.916 12.104 11.019 1.00 1.00 H new ATOM 112 N TYR A 85 7.029 10.444 10.827 1.00 1.00 N ATOM 113 CA TYR A 85 7.576 9.993 12.111 1.00 1.00 C ATOM 114 C TYR A 85 7.591 11.162 13.102 1.00 1.00 C ATOM 115 O TYR A 85 7.728 12.316 12.694 1.00 1.00 O ATOM 116 CB TYR A 85 9.009 9.462 11.930 1.00 1.00 C ATOM 117 CG TYR A 85 9.197 8.279 10.995 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.287 8.480 9.604 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.394 6.990 11.528 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.576 7.395 8.753 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.701 5.905 10.683 1.00 1.00 C ATOM 122 CZ TYR A 85 9.793 6.109 9.289 1.00 1.00 C ATOM 123 OH TYR A 85 10.107 5.086 8.454 1.00 1.00 O ATOM 0 H TYR A 85 7.389 11.353 10.538 1.00 1.00 H new ATOM 0 HA TYR A 85 6.947 9.190 12.495 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.630 10.281 11.568 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.392 9.182 12.911 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.135 9.466 9.190 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.309 6.832 12.593 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.632 7.549 7.685 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.865 4.922 11.100 1.00 1.00 H new ATOM 0 HH TYR A 85 10.008 4.234 8.929 1.00 1.00 H new ATOM 133 N LYS A 86 7.528 10.852 14.400 1.00 1.00 N ATOM 134 CA LYS A 86 7.634 11.812 15.513 1.00 1.00 C ATOM 135 C LYS A 86 8.595 11.274 16.572 1.00 1.00 C ATOM 136 O LYS A 86 8.613 10.071 16.813 1.00 1.00 O ATOM 137 CB LYS A 86 6.226 12.061 16.089 1.00 1.00 C ATOM 138 CG LYS A 86 6.194 13.074 17.246 1.00 1.00 C ATOM 139 CD LYS A 86 4.752 13.388 17.673 1.00 1.00 C ATOM 140 CE LYS A 86 4.745 14.414 18.813 1.00 1.00 C ATOM 141 NZ LYS A 86 3.357 14.739 19.249 1.00 1.00 N ATOM 0 H LYS A 86 7.397 9.893 14.721 1.00 1.00 H new ATOM 0 HA LYS A 86 8.036 12.762 15.161 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.575 12.417 15.290 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.814 11.114 16.437 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.749 12.676 18.096 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.694 13.993 16.941 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.190 13.775 16.823 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.254 12.474 17.995 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.311 14.023 19.659 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.247 15.325 18.487 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.390 15.435 20.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.825 15.135 18.448 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.887 13.874 19.583 1.00 1.00 H new ATOM 155 N ASN A 87 9.361 12.154 17.219 1.00 1.00 N ATOM 156 CA ASN A 87 10.376 11.790 18.218 1.00 1.00 C ATOM 157 C ASN A 87 10.090 12.437 19.587 1.00 1.00 C ATOM 158 O ASN A 87 10.553 13.551 19.848 1.00 1.00 O ATOM 159 CB ASN A 87 11.773 12.121 17.669 1.00 1.00 C ATOM 160 CG ASN A 87 12.896 11.602 18.551 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.696 11.064 19.635 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.119 11.716 18.099 1.00 1.00 N ATOM 0 H ASN A 87 9.295 13.160 17.063 1.00 1.00 H new ATOM 0 HA ASN A 87 10.336 10.716 18.399 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.876 11.695 16.671 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.870 13.202 17.565 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.901 11.358 18.648 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.290 12.163 17.198 1.00 1.00 H new ATOM 169 N PRO A 88 9.357 11.756 20.492 1.00 1.00 N ATOM 170 CA PRO A 88 9.070 12.218 21.858 1.00 1.00 C ATOM 171 C PRO A 88 10.259 12.761 22.681 1.00 1.00 C ATOM 172 O PRO A 88 10.056 13.583 23.575 1.00 1.00 O ATOM 173 CB PRO A 88 8.429 11.018 22.559 1.00 1.00 C ATOM 174 CG PRO A 88 7.725 10.280 21.425 1.00 1.00 C ATOM 175 CD PRO A 88 8.658 10.500 20.238 1.00 1.00 C ATOM 0 HA PRO A 88 8.428 13.096 21.785 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.176 10.390 23.044 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.727 11.332 23.331 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.601 9.221 21.649 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.731 10.685 21.237 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.364 9.675 20.141 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.096 10.550 19.306 1.00 1.00 H new ATOM 183 N HIS A 89 11.498 12.334 22.383 1.00 1.00 N ATOM 184 CA HIS A 89 12.721 12.803 23.068 1.00 1.00 C ATOM 185 C HIS A 89 13.030 14.294 22.836 1.00 1.00 C ATOM 186 O HIS A 89 13.644 14.928 23.694 1.00 1.00 O ATOM 187 CB HIS A 89 13.920 11.933 22.654 1.00 1.00 C ATOM 188 CG HIS A 89 13.687 10.461 22.893 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.294 9.537 21.942 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.761 9.823 24.099 1.00 1.00 C ATOM 191 CE1 HIS A 89 13.125 8.352 22.565 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.408 8.503 23.877 1.00 1.00 N ATOM 0 H HIS A 89 11.683 11.646 21.653 1.00 1.00 H new ATOM 0 HA HIS A 89 12.536 12.700 24.137 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.133 12.095 21.597 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.802 12.251 23.209 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.157 9.719 20.948 1.00 1.00 H new ATOM 0 HD2 HIS A 89 14.041 10.264 25.044 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.814 7.432 22.092 1.00 1.00 H new ATOM 201 N THR A 90 12.591 14.853 21.701 1.00 1.00 N ATOM 202 CA THR A 90 12.859 16.245 21.284 1.00 1.00 C ATOM 203 C THR A 90 11.602 17.021 20.861 1.00 1.00 C ATOM 204 O THR A 90 11.630 18.254 20.811 1.00 1.00 O ATOM 205 CB THR A 90 13.856 16.273 20.113 1.00 1.00 C ATOM 206 OG1 THR A 90 13.280 15.667 18.982 1.00 1.00 O ATOM 207 CG2 THR A 90 15.143 15.508 20.418 1.00 1.00 C ATOM 0 H THR A 90 12.024 14.340 21.026 1.00 1.00 H new ATOM 0 HA THR A 90 13.270 16.735 22.167 1.00 1.00 H new ATOM 0 HB THR A 90 14.094 17.322 19.940 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.676 16.047 18.170 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.810 15.561 19.558 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.633 15.951 21.285 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.905 14.465 20.629 1.00 1.00 H new ATOM 215 N GLY A 91 10.502 16.321 20.556 1.00 1.00 N ATOM 216 CA GLY A 91 9.266 16.891 20.005 1.00 1.00 C ATOM 217 C GLY A 91 9.261 17.003 18.471 1.00 1.00 C ATOM 218 O GLY A 91 8.284 17.487 17.898 1.00 1.00 O ATOM 0 H GLY A 91 10.446 15.311 20.690 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.423 16.275 20.317 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.112 17.882 20.432 1.00 1.00 H new ATOM 222 N GLU A 92 10.337 16.578 17.799 1.00 1.00 N ATOM 223 CA GLU A 92 10.475 16.620 16.337 1.00 1.00 C ATOM 224 C GLU A 92 9.476 15.752 15.568 1.00 1.00 C ATOM 225 O GLU A 92 9.042 14.699 16.032 1.00 1.00 O ATOM 226 CB GLU A 92 11.882 16.162 15.937 1.00 1.00 C ATOM 227 CG GLU A 92 12.795 17.359 15.744 1.00 1.00 C ATOM 228 CD GLU A 92 14.282 16.957 15.789 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.751 16.513 16.867 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.990 17.107 14.765 1.00 1.00 O ATOM 0 H GLU A 92 11.155 16.186 18.266 1.00 1.00 H new ATOM 0 HA GLU A 92 10.276 17.657 16.068 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.290 15.506 16.706 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.834 15.581 15.016 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.575 17.833 14.787 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.595 18.098 16.520 1.00 1.00 H new ATOM 237 N VAL A 93 9.222 16.161 14.322 1.00 1.00 N ATOM 238 CA VAL A 93 8.429 15.456 13.310 1.00 1.00 C ATOM 239 C VAL A 93 9.133 15.553 11.949 1.00 1.00 C ATOM 240 O VAL A 93 9.665 16.610 11.594 1.00 1.00 O ATOM 241 CB VAL A 93 7.040 16.101 13.205 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.103 15.344 12.255 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.357 16.219 14.568 1.00 1.00 C ATOM 0 H VAL A 93 9.586 17.047 13.971 1.00 1.00 H new ATOM 0 HA VAL A 93 8.326 14.410 13.597 1.00 1.00 H new ATOM 0 HB VAL A 93 7.222 17.096 12.800 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.136 15.846 12.221 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.537 15.324 11.255 1.00 1.00 H new ATOM 0 HG13 VAL A 93 5.969 14.323 12.613 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.377 16.681 14.445 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.238 15.226 15.003 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.968 16.834 15.229 1.00 1.00 H new ATOM 253 N ILE A 94 9.107 14.466 11.176 1.00 1.00 N ATOM 254 CA ILE A 94 9.679 14.352 9.826 1.00 1.00 C ATOM 255 C ILE A 94 8.785 13.490 8.921 1.00 1.00 C ATOM 256 O ILE A 94 7.939 12.730 9.387 1.00 1.00 O ATOM 257 CB ILE A 94 11.123 13.779 9.856 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.179 12.387 10.522 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.090 14.778 10.509 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.562 11.723 10.506 1.00 1.00 C ATOM 0 H ILE A 94 8.667 13.599 11.485 1.00 1.00 H new ATOM 0 HA ILE A 94 9.728 15.360 9.414 1.00 1.00 H new ATOM 0 HB ILE A 94 11.447 13.634 8.826 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.848 12.481 11.556 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.470 11.730 10.019 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.095 14.357 10.520 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.092 15.708 9.940 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.770 14.979 11.531 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.504 10.751 10.995 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.891 11.592 9.475 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.275 12.354 11.037 1.00 1.00 H new ATOM 272 N GLU A 95 9.037 13.572 7.621 1.00 1.00 N ATOM 273 CA GLU A 95 8.377 12.809 6.549 1.00 1.00 C ATOM 274 C GLU A 95 9.390 12.364 5.484 1.00 1.00 C ATOM 275 O GLU A 95 10.270 13.130 5.085 1.00 1.00 O ATOM 276 CB GLU A 95 7.305 13.681 5.874 1.00 1.00 C ATOM 277 CG GLU A 95 6.009 13.826 6.678 1.00 1.00 C ATOM 278 CD GLU A 95 5.079 14.885 6.042 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.713 14.755 4.848 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.714 15.866 6.737 1.00 1.00 O ATOM 0 H GLU A 95 9.747 14.207 7.257 1.00 1.00 H new ATOM 0 HA GLU A 95 7.921 11.926 6.997 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.720 14.673 5.695 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.068 13.254 4.899 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.495 12.866 6.723 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.243 14.111 7.704 1.00 1.00 H new ATOM 287 N THR A 96 9.247 11.125 5.006 1.00 1.00 N ATOM 288 CA THR A 96 10.053 10.531 3.920 1.00 1.00 C ATOM 289 C THR A 96 9.246 9.464 3.165 1.00 1.00 C ATOM 290 O THR A 96 8.307 8.893 3.713 1.00 1.00 O ATOM 291 CB THR A 96 11.371 9.962 4.485 1.00 1.00 C ATOM 292 OG1 THR A 96 12.017 9.172 3.508 1.00 1.00 O ATOM 293 CG2 THR A 96 11.195 9.071 5.715 1.00 1.00 C ATOM 0 H THR A 96 8.546 10.481 5.372 1.00 1.00 H new ATOM 0 HA THR A 96 10.308 11.310 3.202 1.00 1.00 H new ATOM 0 HB THR A 96 11.952 10.839 4.772 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.853 8.817 3.875 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.169 8.713 6.048 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.726 9.644 6.515 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.564 8.220 5.460 1.00 1.00 H new ATOM 301 N LYS A 97 9.610 9.154 1.914 1.00 1.00 N ATOM 302 CA LYS A 97 9.050 8.022 1.140 1.00 1.00 C ATOM 303 C LYS A 97 9.732 6.672 1.434 1.00 1.00 C ATOM 304 O LYS A 97 9.306 5.647 0.904 1.00 1.00 O ATOM 305 CB LYS A 97 9.091 8.363 -0.361 1.00 1.00 C ATOM 306 CG LYS A 97 8.121 9.514 -0.695 1.00 1.00 C ATOM 307 CD LYS A 97 8.029 9.819 -2.200 1.00 1.00 C ATOM 308 CE LYS A 97 9.350 10.358 -2.772 1.00 1.00 C ATOM 309 NZ LYS A 97 9.219 10.731 -4.209 1.00 1.00 N ATOM 0 H LYS A 97 10.311 9.686 1.398 1.00 1.00 H new ATOM 0 HA LYS A 97 8.016 7.888 1.459 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.105 8.644 -0.646 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.828 7.481 -0.945 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.128 9.262 -0.322 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.441 10.413 -0.169 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.748 8.912 -2.735 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.238 10.548 -2.372 1.00 1.00 H new ATOM 0 HE2 LYS A 97 9.666 11.229 -2.198 1.00 1.00 H new ATOM 0 HE3 LYS A 97 10.129 9.603 -2.662 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 10.130 11.090 -4.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.942 9.894 -4.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.494 11.469 -4.311 1.00 1.00 H new ATOM 323 N GLY A 98 10.779 6.663 2.269 1.00 1.00 N ATOM 324 CA GLY A 98 11.515 5.456 2.693 1.00 1.00 C ATOM 325 C GLY A 98 12.985 5.403 2.243 1.00 1.00 C ATOM 326 O GLY A 98 13.659 4.400 2.488 1.00 1.00 O ATOM 0 H GLY A 98 11.151 7.518 2.682 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.480 5.390 3.780 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.999 4.578 2.304 1.00 1.00 H new ATOM 330 N GLY A 99 13.485 6.452 1.578 1.00 1.00 N ATOM 331 CA GLY A 99 14.889 6.572 1.148 1.00 1.00 C ATOM 332 C GLY A 99 15.868 6.872 2.292 1.00 1.00 C ATOM 333 O GLY A 99 15.475 7.013 3.453 1.00 1.00 O ATOM 0 H GLY A 99 12.916 7.258 1.318 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.189 5.645 0.660 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.964 7.364 0.402 1.00 1.00 H new ATOM 337 N ASN A 100 17.160 6.978 1.961 1.00 1.00 N ATOM 338 CA ASN A 100 18.248 7.300 2.898 1.00 1.00 C ATOM 339 C ASN A 100 18.137 8.742 3.455 1.00 1.00 C ATOM 340 O ASN A 100 18.767 9.677 2.952 1.00 1.00 O ATOM 341 CB ASN A 100 19.596 7.023 2.199 1.00 1.00 C ATOM 342 CG ASN A 100 20.803 7.259 3.102 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.735 7.175 4.322 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.948 7.565 2.534 1.00 1.00 N ATOM 0 H ASN A 100 17.490 6.838 1.006 1.00 1.00 H new ATOM 0 HA ASN A 100 18.173 6.660 3.777 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.610 5.991 1.848 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.679 7.661 1.319 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.774 7.731 3.109 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.011 7.636 1.518 1.00 1.00 H new ATOM 351 N HIS A 101 17.323 8.916 4.504 1.00 1.00 N ATOM 352 CA HIS A 101 17.024 10.206 5.151 1.00 1.00 C ATOM 353 C HIS A 101 17.794 10.305 6.475 1.00 1.00 C ATOM 354 O HIS A 101 17.317 9.821 7.499 1.00 1.00 O ATOM 355 CB HIS A 101 15.489 10.328 5.301 1.00 1.00 C ATOM 356 CG HIS A 101 15.022 11.708 5.693 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.790 12.165 6.978 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.765 12.740 4.834 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.449 13.472 6.905 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.413 13.835 5.605 1.00 1.00 N ATOM 0 H HIS A 101 16.835 8.136 4.944 1.00 1.00 H new ATOM 0 HA HIS A 101 17.356 11.052 4.549 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.018 10.050 4.358 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.149 9.613 6.050 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.825 12.707 3.756 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.240 14.117 7.746 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.168 14.760 5.251 1.00 1.00 H new ATOM 369 N LYS A 102 18.987 10.917 6.467 1.00 1.00 N ATOM 370 CA LYS A 102 19.979 10.934 7.574 1.00 1.00 C ATOM 371 C LYS A 102 19.401 11.190 8.973 1.00 1.00 C ATOM 372 O LYS A 102 19.747 10.468 9.902 1.00 1.00 O ATOM 373 CB LYS A 102 21.094 11.936 7.203 1.00 1.00 C ATOM 374 CG LYS A 102 22.246 12.079 8.214 1.00 1.00 C ATOM 375 CD LYS A 102 23.030 10.774 8.459 1.00 1.00 C ATOM 376 CE LYS A 102 24.198 10.957 9.444 1.00 1.00 C ATOM 377 NZ LYS A 102 25.325 11.747 8.869 1.00 1.00 N ATOM 0 H LYS A 102 19.311 11.441 5.654 1.00 1.00 H new ATOM 0 HA LYS A 102 20.383 9.926 7.666 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.516 11.638 6.243 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.640 12.917 7.061 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.936 12.844 7.858 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.842 12.432 9.163 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.351 10.014 8.845 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.416 10.403 7.509 1.00 1.00 H new ATOM 0 HE2 LYS A 102 23.834 11.455 10.343 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.566 9.977 9.749 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 26.082 11.838 9.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 25.695 11.262 8.027 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.985 12.693 8.602 1.00 1.00 H new ATOM 391 N THR A 103 18.461 12.123 9.116 1.00 1.00 N ATOM 392 CA THR A 103 17.774 12.411 10.396 1.00 1.00 C ATOM 393 C THR A 103 17.030 11.193 10.964 1.00 1.00 C ATOM 394 O THR A 103 17.104 10.933 12.160 1.00 1.00 O ATOM 395 CB THR A 103 16.801 13.597 10.219 1.00 1.00 C ATOM 396 OG1 THR A 103 17.490 14.678 9.619 1.00 1.00 O ATOM 397 CG2 THR A 103 16.193 14.094 11.529 1.00 1.00 C ATOM 0 H THR A 103 18.144 12.712 8.345 1.00 1.00 H new ATOM 0 HA THR A 103 18.547 12.672 11.119 1.00 1.00 H new ATOM 0 HB THR A 103 15.984 13.232 9.596 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.876 15.433 9.503 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.521 14.927 11.325 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.635 13.285 12.001 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.988 14.425 12.197 1.00 1.00 H new ATOM 405 N LEU A 104 16.382 10.390 10.108 1.00 1.00 N ATOM 406 CA LEU A 104 15.725 9.143 10.524 1.00 1.00 C ATOM 407 C LEU A 104 16.780 8.093 10.884 1.00 1.00 C ATOM 408 O LEU A 104 16.655 7.433 11.908 1.00 1.00 O ATOM 409 CB LEU A 104 14.822 8.639 9.376 1.00 1.00 C ATOM 410 CG LEU A 104 13.951 7.429 9.768 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.808 7.831 10.695 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.357 6.772 8.524 1.00 1.00 C ATOM 0 H LEU A 104 16.299 10.586 9.110 1.00 1.00 H new ATOM 0 HA LEU A 104 15.110 9.325 11.406 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.174 9.453 9.049 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.447 8.367 8.525 1.00 1.00 H new ATOM 0 HG LEU A 104 14.601 6.728 10.291 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.218 6.950 10.948 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.215 8.269 11.606 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.173 8.562 10.194 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.745 5.920 8.820 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.739 7.495 7.991 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.162 6.432 7.872 1.00 1.00 H new ATOM 424 N LYS A 105 17.848 7.966 10.083 1.00 1.00 N ATOM 425 CA LYS A 105 18.961 7.040 10.364 1.00 1.00 C ATOM 426 C LYS A 105 19.591 7.297 11.727 1.00 1.00 C ATOM 427 O LYS A 105 19.810 6.362 12.491 1.00 1.00 O ATOM 428 CB LYS A 105 20.018 7.146 9.255 1.00 1.00 C ATOM 429 CG LYS A 105 20.881 5.880 9.180 1.00 1.00 C ATOM 430 CD LYS A 105 21.918 5.974 8.051 1.00 1.00 C ATOM 431 CE LYS A 105 22.737 4.677 7.979 1.00 1.00 C ATOM 432 NZ LYS A 105 23.749 4.718 6.885 1.00 1.00 N ATOM 0 H LYS A 105 17.967 8.501 9.222 1.00 1.00 H new ATOM 0 HA LYS A 105 18.555 6.029 10.385 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.526 7.310 8.296 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.655 8.012 9.439 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.390 5.728 10.132 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.242 5.012 9.018 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.416 6.150 7.099 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.580 6.822 8.224 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.239 4.512 8.932 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.066 3.832 7.821 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.281 3.824 6.870 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.268 4.850 5.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.405 5.508 7.048 1.00 1.00 H new ATOM 446 N GLU A 106 19.796 8.570 12.061 1.00 1.00 N ATOM 447 CA GLU A 106 20.234 8.975 13.392 1.00 1.00 C ATOM 448 C GLU A 106 19.269 8.499 14.477 1.00 1.00 C ATOM 449 O GLU A 106 19.696 7.903 15.458 1.00 1.00 O ATOM 450 CB GLU A 106 20.420 10.499 13.477 1.00 1.00 C ATOM 451 CG GLU A 106 21.812 10.895 12.992 1.00 1.00 C ATOM 452 CD GLU A 106 22.054 12.408 13.168 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.264 12.849 14.327 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.039 13.157 12.162 1.00 1.00 O ATOM 0 H GLU A 106 19.663 9.348 11.415 1.00 1.00 H new ATOM 0 HA GLU A 106 21.198 8.497 13.567 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.662 10.998 12.873 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.278 10.832 14.505 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.566 10.336 13.547 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.924 10.626 11.942 1.00 1.00 H new ATOM 461 N TRP A 107 17.964 8.690 14.287 1.00 1.00 N ATOM 462 CA TRP A 107 16.954 8.230 15.246 1.00 1.00 C ATOM 463 C TRP A 107 16.964 6.700 15.408 1.00 1.00 C ATOM 464 O TRP A 107 16.917 6.206 16.535 1.00 1.00 O ATOM 465 CB TRP A 107 15.559 8.758 14.860 1.00 1.00 C ATOM 466 CG TRP A 107 15.355 10.254 14.853 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.292 11.198 15.116 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.132 11.002 14.549 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.742 12.458 15.015 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.419 12.398 14.649 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.808 10.655 14.196 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.463 13.387 14.409 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.826 11.646 13.981 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.152 13.012 14.084 1.00 1.00 C ATOM 0 H TRP A 107 17.577 9.164 13.471 1.00 1.00 H new ATOM 0 HA TRP A 107 17.211 8.643 16.222 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.321 8.382 13.865 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.833 8.323 15.547 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.322 10.992 15.368 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.252 13.324 15.190 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.543 9.613 14.089 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.731 14.431 14.473 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.816 11.354 13.735 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.397 13.766 13.914 1.00 1.00 H new ATOM 485 N LYS A 108 17.097 5.938 14.311 1.00 1.00 N ATOM 486 CA LYS A 108 17.182 4.460 14.327 1.00 1.00 C ATOM 487 C LYS A 108 18.428 4.000 15.088 1.00 1.00 C ATOM 488 O LYS A 108 18.349 3.073 15.885 1.00 1.00 O ATOM 489 CB LYS A 108 17.159 3.891 12.888 1.00 1.00 C ATOM 490 CG LYS A 108 15.842 4.201 12.147 1.00 1.00 C ATOM 491 CD LYS A 108 15.854 3.794 10.662 1.00 1.00 C ATOM 492 CE LYS A 108 15.135 2.458 10.431 1.00 1.00 C ATOM 493 NZ LYS A 108 15.127 2.069 8.986 1.00 1.00 N ATOM 0 H LYS A 108 17.150 6.332 13.372 1.00 1.00 H new ATOM 0 HA LYS A 108 16.308 4.071 14.850 1.00 1.00 H new ATOM 0 HB2 LYS A 108 17.995 4.306 12.324 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.304 2.811 12.926 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.023 3.685 12.649 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.638 5.269 12.220 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.375 4.572 10.068 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.884 3.717 10.315 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.624 1.677 11.014 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.109 2.531 10.793 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.632 1.161 8.874 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.638 2.801 8.432 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.105 1.974 8.647 1.00 1.00 H new ATOM 507 N ALA A 109 19.549 4.693 14.908 1.00 1.00 N ATOM 508 CA ALA A 109 20.795 4.418 15.623 1.00 1.00 C ATOM 509 C ALA A 109 20.713 4.776 17.124 1.00 1.00 C ATOM 510 O ALA A 109 21.232 4.041 17.970 1.00 1.00 O ATOM 511 CB ALA A 109 21.921 5.190 14.927 1.00 1.00 C ATOM 0 H ALA A 109 19.620 5.472 14.253 1.00 1.00 H new ATOM 0 HA ALA A 109 20.992 3.347 15.590 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.863 5.002 15.442 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.001 4.861 13.891 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.700 6.257 14.953 1.00 1.00 H new ATOM 517 N LYS A 110 20.054 5.894 17.459 1.00 1.00 N ATOM 518 CA LYS A 110 19.965 6.446 18.831 1.00 1.00 C ATOM 519 C LYS A 110 18.915 5.761 19.720 1.00 1.00 C ATOM 520 O LYS A 110 19.148 5.630 20.924 1.00 1.00 O ATOM 521 CB LYS A 110 19.696 7.960 18.758 1.00 1.00 C ATOM 522 CG LYS A 110 20.918 8.745 18.247 1.00 1.00 C ATOM 523 CD LYS A 110 20.557 10.210 17.950 1.00 1.00 C ATOM 524 CE LYS A 110 21.699 10.887 17.176 1.00 1.00 C ATOM 525 NZ LYS A 110 21.436 12.335 16.936 1.00 1.00 N ATOM 0 H LYS A 110 19.554 6.458 16.772 1.00 1.00 H new ATOM 0 HA LYS A 110 20.925 6.247 19.307 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.847 8.145 18.100 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.419 8.326 19.747 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.714 8.708 18.991 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.304 8.273 17.344 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.636 10.255 17.369 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.372 10.744 18.882 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.629 10.776 17.733 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.838 10.381 16.220 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.520 12.539 15.920 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.476 12.571 17.258 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.128 12.905 17.462 1.00 1.00 H new ATOM 539 N TRP A 111 17.807 5.287 19.139 1.00 1.00 N ATOM 540 CA TRP A 111 16.642 4.764 19.883 1.00 1.00 C ATOM 541 C TRP A 111 16.131 3.387 19.416 1.00 1.00 C ATOM 542 O TRP A 111 15.258 2.808 20.064 1.00 1.00 O ATOM 543 CB TRP A 111 15.529 5.826 19.870 1.00 1.00 C ATOM 544 CG TRP A 111 15.915 7.072 20.615 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.125 7.139 21.950 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.268 8.392 20.099 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.591 8.394 22.293 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.734 9.197 21.183 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.278 8.984 18.820 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.219 10.502 21.003 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.775 10.287 18.627 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.245 11.049 19.712 1.00 1.00 C ATOM 0 H TRP A 111 17.687 5.253 18.127 1.00 1.00 H new ATOM 0 HA TRP A 111 16.976 4.575 20.903 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.288 6.083 18.838 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.626 5.407 20.313 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.954 6.331 22.645 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.802 8.688 23.247 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.898 8.429 17.975 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.568 11.077 21.848 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.796 10.707 17.632 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.623 12.048 19.552 1.00 1.00 H new ATOM 563 N GLY A 112 16.707 2.829 18.348 1.00 1.00 N ATOM 564 CA GLY A 112 16.424 1.486 17.830 1.00 1.00 C ATOM 565 C GLY A 112 15.511 1.527 16.598 1.00 1.00 C ATOM 566 O GLY A 112 14.465 2.177 16.643 1.00 1.00 O ATOM 0 H GLY A 112 17.412 3.320 17.798 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.361 0.992 17.571 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.954 0.888 18.610 1.00 1.00 H new ATOM 570 N PRO A 113 15.841 0.825 15.495 1.00 1.00 N ATOM 571 CA PRO A 113 15.049 0.868 14.265 1.00 1.00 C ATOM 572 C PRO A 113 13.617 0.351 14.444 1.00 1.00 C ATOM 573 O PRO A 113 12.693 0.900 13.853 1.00 1.00 O ATOM 574 CB PRO A 113 15.834 0.056 13.228 1.00 1.00 C ATOM 575 CG PRO A 113 16.808 -0.781 14.048 1.00 1.00 C ATOM 576 CD PRO A 113 17.052 0.046 15.299 1.00 1.00 C ATOM 0 HA PRO A 113 14.912 1.900 13.942 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.172 -0.575 12.635 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.361 0.708 12.531 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.387 -1.756 14.292 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.735 -0.961 13.503 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.250 -0.594 16.159 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.920 0.694 15.177 1.00 1.00 H new ATOM 584 N GLU A 114 13.406 -0.655 15.300 1.00 1.00 N ATOM 585 CA GLU A 114 12.075 -1.211 15.579 1.00 1.00 C ATOM 586 C GLU A 114 11.177 -0.212 16.322 1.00 1.00 C ATOM 587 O GLU A 114 9.994 -0.066 16.005 1.00 1.00 O ATOM 588 CB GLU A 114 12.204 -2.503 16.401 1.00 1.00 C ATOM 589 CG GLU A 114 12.863 -3.641 15.612 1.00 1.00 C ATOM 590 CD GLU A 114 12.899 -4.940 16.441 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.886 -5.164 17.186 1.00 1.00 O ATOM 592 OE2 GLU A 114 11.948 -5.755 16.350 1.00 1.00 O ATOM 0 H GLU A 114 14.156 -1.109 15.821 1.00 1.00 H new ATOM 0 HA GLU A 114 11.606 -1.429 14.619 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.789 -2.301 17.298 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.214 -2.820 16.731 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.314 -3.812 14.686 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.877 -3.355 15.333 1.00 1.00 H new ATOM 599 N ALA A 115 11.761 0.525 17.275 1.00 1.00 N ATOM 600 CA ALA A 115 11.071 1.601 17.988 1.00 1.00 C ATOM 601 C ALA A 115 10.713 2.757 17.035 1.00 1.00 C ATOM 602 O ALA A 115 9.566 3.200 16.991 1.00 1.00 O ATOM 603 CB ALA A 115 11.969 2.085 19.131 1.00 1.00 C ATOM 0 H ALA A 115 12.727 0.390 17.572 1.00 1.00 H new ATOM 0 HA ALA A 115 10.133 1.225 18.397 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.468 2.888 19.672 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.169 1.258 19.812 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.910 2.454 18.723 1.00 1.00 H new ATOM 609 N VAL A 116 11.668 3.195 16.211 1.00 1.00 N ATOM 610 CA VAL A 116 11.446 4.269 15.234 1.00 1.00 C ATOM 611 C VAL A 116 10.412 3.872 14.171 1.00 1.00 C ATOM 612 O VAL A 116 9.541 4.675 13.844 1.00 1.00 O ATOM 613 CB VAL A 116 12.777 4.708 14.610 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.586 5.762 13.513 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.688 5.318 15.683 1.00 1.00 C ATOM 0 H VAL A 116 12.616 2.818 16.200 1.00 1.00 H new ATOM 0 HA VAL A 116 11.026 5.125 15.762 1.00 1.00 H new ATOM 0 HB VAL A 116 13.223 3.814 14.173 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.557 6.040 13.103 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.961 5.352 12.720 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.105 6.644 13.936 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.630 5.626 15.229 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.198 6.185 16.126 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.884 4.577 16.458 1.00 1.00 H new ATOM 625 N GLU A 117 10.409 2.635 13.670 1.00 1.00 N ATOM 626 CA GLU A 117 9.339 2.172 12.775 1.00 1.00 C ATOM 627 C GLU A 117 7.978 2.085 13.484 1.00 1.00 C ATOM 628 O GLU A 117 6.942 2.267 12.847 1.00 1.00 O ATOM 629 CB GLU A 117 9.691 0.816 12.147 1.00 1.00 C ATOM 630 CG GLU A 117 10.720 0.921 11.014 1.00 1.00 C ATOM 631 CD GLU A 117 10.201 1.790 9.852 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.237 1.386 9.158 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.754 2.893 9.634 1.00 1.00 O ATOM 0 H GLU A 117 11.128 1.938 13.865 1.00 1.00 H new ATOM 0 HA GLU A 117 9.253 2.918 11.985 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.080 0.155 12.921 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.782 0.355 11.761 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.646 1.346 11.401 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.958 -0.077 10.645 1.00 1.00 H new ATOM 640 N SER A 118 7.951 1.864 14.804 1.00 1.00 N ATOM 641 CA SER A 118 6.717 1.979 15.598 1.00 1.00 C ATOM 642 C SER A 118 6.209 3.435 15.683 1.00 1.00 C ATOM 643 O SER A 118 4.997 3.663 15.760 1.00 1.00 O ATOM 644 CB SER A 118 6.896 1.357 16.980 1.00 1.00 C ATOM 645 OG SER A 118 5.650 1.248 17.653 1.00 1.00 O ATOM 0 H SER A 118 8.773 1.603 15.349 1.00 1.00 H new ATOM 0 HA SER A 118 5.943 1.415 15.078 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.349 0.370 16.883 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.581 1.965 17.571 1.00 1.00 H new ATOM 0 HG SER A 118 5.789 0.845 18.536 1.00 1.00 H new ATOM 651 N TRP A 119 7.097 4.437 15.580 1.00 1.00 N ATOM 652 CA TRP A 119 6.723 5.852 15.439 1.00 1.00 C ATOM 653 C TRP A 119 6.147 6.192 14.046 1.00 1.00 C ATOM 654 O TRP A 119 5.565 7.268 13.880 1.00 1.00 O ATOM 655 CB TRP A 119 7.915 6.795 15.708 1.00 1.00 C ATOM 656 CG TRP A 119 8.732 6.624 16.957 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.364 5.936 18.063 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.063 7.170 17.251 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.378 5.977 18.997 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.453 6.711 18.547 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.986 7.996 16.562 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.694 7.021 19.118 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.208 8.369 17.158 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.574 7.866 18.421 1.00 1.00 C ATOM 0 H TRP A 119 8.106 4.285 15.593 1.00 1.00 H new ATOM 0 HA TRP A 119 5.947 6.008 16.188 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.595 6.711 14.860 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.530 7.815 15.708 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.418 5.431 18.194 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.337 5.520 19.908 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.750 8.344 15.567 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.970 6.616 20.080 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.870 9.047 16.640 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.528 8.129 18.853 1.00 1.00 H new ATOM 675 N ALA A 120 6.321 5.320 13.042 1.00 1.00 N ATOM 676 CA ALA A 120 5.899 5.588 11.665 1.00 1.00 C ATOM 677 C ALA A 120 4.367 5.667 11.498 1.00 1.00 C ATOM 678 O ALA A 120 3.613 4.899 12.103 1.00 1.00 O ATOM 679 CB ALA A 120 6.468 4.528 10.713 1.00 1.00 C ATOM 0 H ALA A 120 6.760 4.408 13.166 1.00 1.00 H new ATOM 0 HA ALA A 120 6.298 6.571 11.413 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.145 4.743 9.694 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.557 4.545 10.759 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.107 3.543 11.008 1.00 1.00 H new ATOM 685 N THR A 121 3.917 6.535 10.588 1.00 1.00 N ATOM 686 CA THR A 121 2.527 6.666 10.116 1.00 1.00 C ATOM 687 C THR A 121 2.493 6.895 8.610 1.00 1.00 C ATOM 688 O THR A 121 3.025 7.873 8.088 1.00 1.00 O ATOM 689 CB THR A 121 1.770 7.806 10.827 1.00 1.00 C ATOM 690 OG1 THR A 121 2.589 8.928 11.106 1.00 1.00 O ATOM 691 CG2 THR A 121 1.170 7.366 12.157 1.00 1.00 C ATOM 0 H THR A 121 4.541 7.202 10.134 1.00 1.00 H new ATOM 0 HA THR A 121 2.024 5.730 10.358 1.00 1.00 H new ATOM 0 HB THR A 121 0.986 8.080 10.121 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.482 9.185 12.046 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.648 8.206 12.616 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.467 6.551 11.987 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.965 7.026 12.820 1.00 1.00 H new ATOM 699 N LEU A 122 1.880 5.954 7.896 1.00 1.00 N ATOM 700 CA LEU A 122 1.659 6.017 6.452 1.00 1.00 C ATOM 701 C LEU A 122 0.580 7.060 6.120 1.00 1.00 C ATOM 702 O LEU A 122 -0.577 6.920 6.528 1.00 1.00 O ATOM 703 CB LEU A 122 1.254 4.611 5.978 1.00 1.00 C ATOM 704 CG LEU A 122 2.439 3.631 5.906 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.930 2.196 5.775 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.326 3.923 4.689 1.00 1.00 C ATOM 0 H LEU A 122 1.512 5.101 8.318 1.00 1.00 H new ATOM 0 HA LEU A 122 2.567 6.328 5.935 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.500 4.210 6.655 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.792 4.685 4.994 1.00 1.00 H new ATOM 0 HG LEU A 122 3.016 3.754 6.822 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.778 1.512 5.725 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.314 1.948 6.640 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.335 2.103 4.867 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.155 3.215 4.664 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.737 3.824 3.777 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.718 4.938 4.759 1.00 1.00 H new ATOM 718 N LEU A 123 0.962 8.113 5.393 1.00 1.00 N ATOM 719 CA LEU A 123 0.048 9.165 4.933 1.00 1.00 C ATOM 720 C LEU A 123 -0.765 8.714 3.698 1.00 1.00 C ATOM 721 O LEU A 123 -0.505 7.666 3.105 1.00 1.00 O ATOM 722 CB LEU A 123 0.862 10.446 4.644 1.00 1.00 C ATOM 723 CG LEU A 123 1.738 10.960 5.809 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.280 12.342 5.457 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.960 11.089 7.119 1.00 1.00 C ATOM 0 H LEU A 123 1.928 8.262 5.103 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.679 9.374 5.717 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.506 10.259 3.785 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.170 11.238 4.358 1.00 1.00 H new ATOM 0 HG LEU A 123 2.536 10.231 5.951 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.899 12.709 6.276 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.880 12.277 4.549 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.449 13.028 5.294 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.624 11.454 7.902 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.137 11.791 6.986 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.564 10.115 7.404 1.00 1.00 H new ATOM 737 N GLY A 124 -1.726 9.544 3.269 1.00 1.00 N ATOM 738 CA GLY A 124 -2.609 9.273 2.118 1.00 1.00 C ATOM 739 C GLY A 124 -1.989 9.516 0.729 1.00 1.00 C ATOM 740 O GLY A 124 -2.706 9.447 -0.272 1.00 1.00 O ATOM 0 H GLY A 124 -1.918 10.440 3.718 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -2.938 8.235 2.172 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -3.499 9.895 2.212 1.00 1.00 H new ATOM 744 N HIS A 125 -0.685 9.815 0.656 1.00 1.00 N ATOM 745 CA HIS A 125 0.074 10.116 -0.567 1.00 1.00 C ATOM 746 C HIS A 125 1.546 9.680 -0.443 1.00 1.00 C ATOM 747 O HIS A 125 2.081 9.745 0.690 1.00 1.00 O ATOM 748 CB HIS A 125 -0.051 11.615 -0.896 1.00 1.00 C ATOM 749 CG HIS A 125 0.429 12.580 0.166 1.00 1.00 C ATOM 750 ND1 HIS A 125 1.487 12.386 1.038 1.00 1.00 N ATOM 751 CD2 HIS A 125 -0.063 13.836 0.394 1.00 1.00 C ATOM 752 CE1 HIS A 125 1.641 13.503 1.777 1.00 1.00 C ATOM 753 NE2 HIS A 125 0.702 14.399 1.402 1.00 1.00 N ATOM 0 H HIS A 125 -0.100 9.856 1.491 1.00 1.00 H new ATOM 0 HA HIS A 125 -0.349 9.542 -1.392 1.00 1.00 H new ATOM 0 HB2 HIS A 125 0.506 11.811 -1.812 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -1.098 11.832 -1.107 1.00 1.00 H new ATOM 0 HD1 HIS A 125 2.054 11.541 1.109 1.00 1.00 H new ATOM 0 HD2 HIS A 125 -0.893 14.302 -0.117 1.00 1.00 H new ATOM 0 HE1 HIS A 125 2.389 13.656 2.541 1.00 1.00 H new TER 762 HIS A 125