USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 341 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 Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.39 K(o=1.4,f=-6.8!) USER MOD Single : A 89 HIS : no HD1:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0189 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.336 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.62) 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+ -171:sc= 1.2 (180deg=1.17) USER MOD Single : A 110 LYS NZ :NH3+ -139:sc= 1.29 (180deg=0.167) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.018 8.340 1.605 1.00 1.00 N ATOM 58 CA VAL A 82 4.857 8.984 2.635 1.00 1.00 C ATOM 59 C VAL A 82 4.629 8.372 4.021 1.00 1.00 C ATOM 60 O VAL A 82 3.487 8.180 4.435 1.00 1.00 O ATOM 61 CB VAL A 82 4.553 10.499 2.700 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.280 11.226 3.846 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.966 11.191 1.395 1.00 1.00 C ATOM 0 HA VAL A 82 5.897 8.820 2.352 1.00 1.00 H new ATOM 0 HB VAL A 82 3.478 10.563 2.870 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.019 12.284 3.829 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.979 10.793 4.800 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.357 11.116 3.721 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.744 12.256 1.462 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.035 11.053 1.233 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.413 10.756 0.562 1.00 1.00 H new ATOM 73 N LYS A 83 5.720 8.153 4.762 1.00 1.00 N ATOM 74 CA LYS A 83 5.727 7.799 6.184 1.00 1.00 C ATOM 75 C LYS A 83 6.157 9.035 6.977 1.00 1.00 C ATOM 76 O LYS A 83 7.254 9.561 6.792 1.00 1.00 O ATOM 77 CB LYS A 83 6.686 6.630 6.470 1.00 1.00 C ATOM 78 CG LYS A 83 6.085 5.271 6.093 1.00 1.00 C ATOM 79 CD LYS A 83 7.062 4.131 6.423 1.00 1.00 C ATOM 80 CE LYS A 83 6.344 2.775 6.368 1.00 1.00 C ATOM 81 NZ LYS A 83 7.291 1.633 6.540 1.00 1.00 N ATOM 0 H LYS A 83 6.660 8.220 4.371 1.00 1.00 H new ATOM 0 HA LYS A 83 4.728 7.477 6.480 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.612 6.780 5.915 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.945 6.628 7.529 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.149 5.121 6.631 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.848 5.256 5.029 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.892 4.139 5.716 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.487 4.284 7.415 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.583 2.736 7.148 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.827 2.677 5.413 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.765 0.737 6.496 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.002 1.655 5.782 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.766 1.712 7.462 1.00 1.00 H new ATOM 95 N GLN A 84 5.269 9.508 7.839 1.00 1.00 N ATOM 96 CA GLN A 84 5.564 10.521 8.846 1.00 1.00 C ATOM 97 C GLN A 84 6.133 9.801 10.077 1.00 1.00 C ATOM 98 O GLN A 84 5.761 8.664 10.361 1.00 1.00 O ATOM 99 CB GLN A 84 4.268 11.287 9.157 1.00 1.00 C ATOM 100 CG GLN A 84 4.456 12.454 10.137 1.00 1.00 C ATOM 101 CD GLN A 84 3.143 13.197 10.380 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.385 12.885 11.290 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.804 14.191 9.587 1.00 1.00 N ATOM 0 H GLN A 84 4.300 9.191 7.859 1.00 1.00 H new ATOM 0 HA GLN A 84 6.301 11.247 8.503 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.852 11.671 8.226 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.537 10.592 9.570 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.843 12.077 11.084 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.200 13.146 9.742 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.421 14.467 8.823 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.924 14.685 9.736 1.00 1.00 H new ATOM 112 N TYR A 85 7.027 10.458 10.806 1.00 1.00 N ATOM 113 CA TYR A 85 7.601 9.976 12.065 1.00 1.00 C ATOM 114 C TYR A 85 7.621 11.122 13.078 1.00 1.00 C ATOM 115 O TYR A 85 7.805 12.280 12.695 1.00 1.00 O ATOM 116 CB TYR A 85 9.036 9.463 11.848 1.00 1.00 C ATOM 117 CG TYR A 85 9.215 8.247 10.954 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.204 8.383 9.551 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.498 6.993 11.532 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.449 7.262 8.732 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.762 5.873 10.718 1.00 1.00 C ATOM 122 CZ TYR A 85 9.731 6.007 9.311 1.00 1.00 C ATOM 123 OH TYR A 85 9.974 4.935 8.504 1.00 1.00 O ATOM 0 H TYR A 85 7.387 11.372 10.531 1.00 1.00 H new ATOM 0 HA TYR A 85 6.990 9.154 12.438 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.626 10.279 11.430 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.462 9.230 12.824 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.008 9.346 9.103 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.513 6.890 12.607 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.421 7.364 7.657 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.987 4.917 11.167 1.00 1.00 H new ATOM 0 HH TYR A 85 10.153 4.145 9.055 1.00 1.00 H new ATOM 133 N LYS A 86 7.510 10.799 14.369 1.00 1.00 N ATOM 134 CA LYS A 86 7.616 11.739 15.497 1.00 1.00 C ATOM 135 C LYS A 86 8.571 11.169 16.544 1.00 1.00 C ATOM 136 O LYS A 86 8.571 9.960 16.760 1.00 1.00 O ATOM 137 CB LYS A 86 6.212 11.981 16.082 1.00 1.00 C ATOM 138 CG LYS A 86 6.198 12.985 17.248 1.00 1.00 C ATOM 139 CD LYS A 86 4.761 13.323 17.667 1.00 1.00 C ATOM 140 CE LYS A 86 4.760 14.335 18.822 1.00 1.00 C ATOM 141 NZ LYS A 86 3.372 14.694 19.239 1.00 1.00 N ATOM 0 H LYS A 86 7.337 9.841 14.673 1.00 1.00 H new ATOM 0 HA LYS A 86 8.017 12.696 15.162 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.555 12.345 15.292 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.801 11.031 16.425 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.740 12.569 18.097 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.719 13.896 16.954 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.215 13.732 16.817 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.242 12.414 17.972 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.299 13.918 19.672 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.293 15.236 18.517 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.411 15.379 20.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.866 15.115 18.434 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.872 13.838 19.553 1.00 1.00 H new ATOM 155 N ASN A 87 9.345 12.027 17.204 1.00 1.00 N ATOM 156 CA ASN A 87 10.374 11.631 18.170 1.00 1.00 C ATOM 157 C ASN A 87 10.067 12.164 19.585 1.00 1.00 C ATOM 158 O ASN A 87 10.466 13.283 19.916 1.00 1.00 O ATOM 159 CB ASN A 87 11.748 12.077 17.645 1.00 1.00 C ATOM 160 CG ASN A 87 12.905 11.570 18.493 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.755 11.146 19.631 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.096 11.561 17.949 1.00 1.00 N ATOM 0 H ASN A 87 9.275 13.037 17.082 1.00 1.00 H new ATOM 0 HA ASN A 87 10.382 10.546 18.270 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.872 11.722 16.622 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.781 13.166 17.610 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.894 11.202 18.474 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.226 11.913 17.001 1.00 1.00 H new ATOM 169 N PRO A 88 9.386 11.384 20.449 1.00 1.00 N ATOM 170 CA PRO A 88 9.123 11.732 21.851 1.00 1.00 C ATOM 171 C PRO A 88 10.327 12.224 22.678 1.00 1.00 C ATOM 172 O PRO A 88 10.138 12.977 23.636 1.00 1.00 O ATOM 173 CB PRO A 88 8.529 10.465 22.472 1.00 1.00 C ATOM 174 CG PRO A 88 7.819 9.794 21.302 1.00 1.00 C ATOM 175 CD PRO A 88 8.714 10.131 20.113 1.00 1.00 C ATOM 0 HA PRO A 88 8.459 12.596 21.866 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.303 9.823 22.893 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.836 10.701 23.280 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.731 8.717 21.448 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.809 10.181 21.168 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.439 9.337 19.934 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.126 10.237 19.201 1.00 1.00 H new ATOM 183 N HIS A 89 11.564 11.826 22.326 1.00 1.00 N ATOM 184 CA HIS A 89 12.787 12.217 23.049 1.00 1.00 C ATOM 185 C HIS A 89 13.267 13.646 22.736 1.00 1.00 C ATOM 186 O HIS A 89 14.044 14.200 23.514 1.00 1.00 O ATOM 187 CB HIS A 89 13.903 11.188 22.781 1.00 1.00 C ATOM 188 CG HIS A 89 13.497 9.780 23.134 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.471 9.233 24.403 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.059 8.825 22.258 1.00 1.00 C ATOM 191 CE1 HIS A 89 13.030 7.964 24.304 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.771 7.694 23.007 1.00 1.00 N ATOM 0 H HIS A 89 11.743 11.220 21.526 1.00 1.00 H new ATOM 0 HA HIS A 89 12.536 12.223 24.110 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.182 11.228 21.728 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.788 11.461 23.356 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.957 8.931 21.188 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.904 7.276 25.127 1.00 1.00 H new ATOM 0 HE2 HIS A 89 12.423 6.808 22.640 1.00 1.00 H new ATOM 201 N THR A 90 12.810 14.251 21.633 1.00 1.00 N ATOM 202 CA THR A 90 13.248 15.586 21.164 1.00 1.00 C ATOM 203 C THR A 90 12.102 16.540 20.797 1.00 1.00 C ATOM 204 O THR A 90 12.301 17.757 20.768 1.00 1.00 O ATOM 205 CB THR A 90 14.157 15.452 19.931 1.00 1.00 C ATOM 206 OG1 THR A 90 13.401 14.972 18.840 1.00 1.00 O ATOM 207 CG2 THR A 90 15.310 14.471 20.139 1.00 1.00 C ATOM 0 H THR A 90 12.112 13.824 21.024 1.00 1.00 H new ATOM 0 HA THR A 90 13.777 16.017 22.014 1.00 1.00 H new ATOM 0 HB THR A 90 14.570 16.444 19.748 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.979 14.888 18.053 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.914 14.422 19.233 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.929 14.808 20.970 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.910 13.482 20.363 1.00 1.00 H new ATOM 215 N GLY A 91 10.901 16.013 20.529 1.00 1.00 N ATOM 216 CA GLY A 91 9.719 16.753 20.082 1.00 1.00 C ATOM 217 C GLY A 91 9.599 16.884 18.553 1.00 1.00 C ATOM 218 O GLY A 91 8.600 17.417 18.064 1.00 1.00 O ATOM 0 H GLY A 91 10.721 15.013 20.623 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.827 16.257 20.464 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.741 17.751 20.521 1.00 1.00 H new ATOM 222 N GLU A 92 10.596 16.431 17.785 1.00 1.00 N ATOM 223 CA GLU A 92 10.622 16.535 16.320 1.00 1.00 C ATOM 224 C GLU A 92 9.588 15.676 15.584 1.00 1.00 C ATOM 225 O GLU A 92 9.182 14.611 16.045 1.00 1.00 O ATOM 226 CB GLU A 92 12.014 16.152 15.797 1.00 1.00 C ATOM 227 CG GLU A 92 12.864 17.392 15.592 1.00 1.00 C ATOM 228 CD GLU A 92 14.346 17.048 15.344 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.039 16.603 16.291 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.833 17.258 14.207 1.00 1.00 O ATOM 0 H GLU A 92 11.422 15.974 18.170 1.00 1.00 H new ATOM 0 HA GLU A 92 10.369 17.575 16.112 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.503 15.482 16.504 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.919 15.609 14.856 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.478 17.959 14.745 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.784 18.034 16.469 1.00 1.00 H new ATOM 237 N VAL A 93 9.271 16.110 14.361 1.00 1.00 N ATOM 238 CA VAL A 93 8.485 15.403 13.347 1.00 1.00 C ATOM 239 C VAL A 93 9.191 15.516 11.992 1.00 1.00 C ATOM 240 O VAL A 93 9.703 16.585 11.642 1.00 1.00 O ATOM 241 CB VAL A 93 7.084 16.032 13.243 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.161 15.267 12.285 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.400 16.129 14.607 1.00 1.00 C ATOM 0 H VAL A 93 9.577 17.025 14.031 1.00 1.00 H new ATOM 0 HA VAL A 93 8.390 14.354 13.629 1.00 1.00 H new ATOM 0 HB VAL A 93 7.249 17.033 12.845 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.187 15.755 12.251 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.598 15.260 11.287 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.041 14.242 12.636 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.414 16.578 14.488 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.295 15.131 15.033 1.00 1.00 H new ATOM 0 HG23 VAL A 93 7.003 16.747 15.273 1.00 1.00 H new ATOM 253 N ILE A 94 9.189 14.431 11.216 1.00 1.00 N ATOM 254 CA ILE A 94 9.742 14.343 9.857 1.00 1.00 C ATOM 255 C ILE A 94 8.837 13.496 8.958 1.00 1.00 C ATOM 256 O ILE A 94 7.997 12.732 9.428 1.00 1.00 O ATOM 257 CB ILE A 94 11.189 13.776 9.852 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.252 12.360 10.466 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.163 14.759 10.516 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.632 11.695 10.425 1.00 1.00 C ATOM 0 H ILE A 94 8.785 13.548 11.529 1.00 1.00 H new ATOM 0 HA ILE A 94 9.785 15.358 9.462 1.00 1.00 H new ATOM 0 HB ILE A 94 11.507 13.666 8.815 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.923 12.416 11.504 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.542 11.721 9.941 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.169 14.340 10.501 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.154 15.703 9.972 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.858 14.932 11.548 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.573 10.706 10.879 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.960 11.600 9.390 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.347 12.305 10.977 1.00 1.00 H new ATOM 272 N GLU A 95 9.058 13.597 7.651 1.00 1.00 N ATOM 273 CA GLU A 95 8.357 12.855 6.593 1.00 1.00 C ATOM 274 C GLU A 95 9.328 12.423 5.484 1.00 1.00 C ATOM 275 O GLU A 95 10.193 13.188 5.054 1.00 1.00 O ATOM 276 CB GLU A 95 7.250 13.739 5.993 1.00 1.00 C ATOM 277 CG GLU A 95 6.003 13.774 6.886 1.00 1.00 C ATOM 278 CD GLU A 95 4.960 14.828 6.467 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.910 15.245 5.284 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.164 15.233 7.350 1.00 1.00 O ATOM 0 H GLU A 95 9.765 14.229 7.276 1.00 1.00 H new ATOM 0 HA GLU A 95 7.920 11.959 7.034 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.628 14.752 5.856 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.980 13.364 5.006 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.534 12.790 6.876 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.310 13.970 7.913 1.00 1.00 H new ATOM 287 N THR A 96 9.175 11.183 5.011 1.00 1.00 N ATOM 288 CA THR A 96 9.959 10.583 3.912 1.00 1.00 C ATOM 289 C THR A 96 9.140 9.522 3.164 1.00 1.00 C ATOM 290 O THR A 96 8.185 8.977 3.712 1.00 1.00 O ATOM 291 CB THR A 96 11.280 10.000 4.460 1.00 1.00 C ATOM 292 OG1 THR A 96 11.918 9.222 3.466 1.00 1.00 O ATOM 293 CG2 THR A 96 11.110 9.086 5.677 1.00 1.00 C ATOM 0 H THR A 96 8.479 10.542 5.392 1.00 1.00 H new ATOM 0 HA THR A 96 10.205 11.363 3.192 1.00 1.00 H new ATOM 0 HB THR A 96 11.863 10.871 4.758 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.755 8.858 3.823 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.086 8.721 5.997 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.648 9.645 6.490 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.475 8.241 5.411 1.00 1.00 H new ATOM 301 N LYS A 97 9.496 9.201 1.913 1.00 1.00 N ATOM 302 CA LYS A 97 8.907 8.081 1.144 1.00 1.00 C ATOM 303 C LYS A 97 9.589 6.724 1.422 1.00 1.00 C ATOM 304 O LYS A 97 9.132 5.703 0.912 1.00 1.00 O ATOM 305 CB LYS A 97 8.932 8.419 -0.360 1.00 1.00 C ATOM 306 CG LYS A 97 7.993 9.590 -0.694 1.00 1.00 C ATOM 307 CD LYS A 97 8.004 9.973 -2.183 1.00 1.00 C ATOM 308 CE LYS A 97 7.419 8.875 -3.087 1.00 1.00 C ATOM 309 NZ LYS A 97 7.371 9.311 -4.513 1.00 1.00 N ATOM 0 H LYS A 97 10.209 9.714 1.395 1.00 1.00 H new ATOM 0 HA LYS A 97 7.876 7.964 1.477 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.949 8.671 -0.660 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.638 7.541 -0.935 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.977 9.326 -0.401 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.281 10.458 -0.101 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.434 10.892 -2.321 1.00 1.00 H new ATOM 0 HD3 LYS A 97 9.028 10.183 -2.491 1.00 1.00 H new ATOM 0 HE2 LYS A 97 8.023 7.971 -3.002 1.00 1.00 H new ATOM 0 HE3 LYS A 97 6.415 8.620 -2.749 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.972 8.548 -5.096 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 6.775 10.159 -4.597 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.333 9.530 -4.842 1.00 1.00 H new ATOM 323 N GLY A 98 10.663 6.707 2.221 1.00 1.00 N ATOM 324 CA GLY A 98 11.385 5.493 2.646 1.00 1.00 C ATOM 325 C GLY A 98 12.854 5.419 2.194 1.00 1.00 C ATOM 326 O GLY A 98 13.513 4.406 2.439 1.00 1.00 O ATOM 0 H GLY A 98 11.069 7.561 2.603 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.352 5.431 3.734 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.857 4.621 2.260 1.00 1.00 H new ATOM 330 N GLY A 99 13.374 6.461 1.529 1.00 1.00 N ATOM 331 CA GLY A 99 14.778 6.550 1.101 1.00 1.00 C ATOM 332 C GLY A 99 15.766 6.809 2.251 1.00 1.00 C ATOM 333 O GLY A 99 15.380 6.945 3.414 1.00 1.00 O ATOM 0 H GLY A 99 12.822 7.279 1.269 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.054 5.622 0.600 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.873 7.350 0.366 1.00 1.00 H new ATOM 337 N ASN A 100 17.063 6.882 1.924 1.00 1.00 N ATOM 338 CA ASN A 100 18.148 7.168 2.869 1.00 1.00 C ATOM 339 C ASN A 100 18.080 8.617 3.414 1.00 1.00 C ATOM 340 O ASN A 100 18.743 9.525 2.906 1.00 1.00 O ATOM 341 CB ASN A 100 19.493 6.839 2.187 1.00 1.00 C ATOM 342 CG ASN A 100 20.693 7.014 3.112 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.589 7.002 4.331 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.876 7.175 2.562 1.00 1.00 N ATOM 0 H ASN A 100 17.394 6.740 0.970 1.00 1.00 H new ATOM 0 HA ASN A 100 18.042 6.535 3.750 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.468 5.811 1.825 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.618 7.481 1.315 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.701 7.289 3.151 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.969 7.186 1.546 1.00 1.00 H new ATOM 351 N HIS A 101 17.263 8.830 4.452 1.00 1.00 N ATOM 352 CA HIS A 101 16.993 10.134 5.078 1.00 1.00 C ATOM 353 C HIS A 101 17.766 10.249 6.398 1.00 1.00 C ATOM 354 O HIS A 101 17.279 9.797 7.432 1.00 1.00 O ATOM 355 CB HIS A 101 15.459 10.281 5.229 1.00 1.00 C ATOM 356 CG HIS A 101 15.016 11.670 5.621 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.817 12.141 6.907 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.751 12.698 4.761 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.490 13.452 6.835 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.435 13.805 5.532 1.00 1.00 N ATOM 0 H HIS A 101 16.750 8.070 4.898 1.00 1.00 H new ATOM 0 HA HIS A 101 17.344 10.962 4.462 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.983 10.010 4.287 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.107 9.572 5.979 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.782 12.656 3.682 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.305 14.105 7.675 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.200 14.731 5.176 1.00 1.00 H new ATOM 369 N LYS A 102 18.969 10.838 6.374 1.00 1.00 N ATOM 370 CA LYS A 102 19.972 10.871 7.473 1.00 1.00 C ATOM 371 C LYS A 102 19.401 11.097 8.880 1.00 1.00 C ATOM 372 O LYS A 102 19.745 10.358 9.797 1.00 1.00 O ATOM 373 CB LYS A 102 21.043 11.922 7.103 1.00 1.00 C ATOM 374 CG LYS A 102 22.203 12.095 8.099 1.00 1.00 C ATOM 375 CD LYS A 102 23.081 10.843 8.262 1.00 1.00 C ATOM 376 CE LYS A 102 24.294 11.184 9.144 1.00 1.00 C ATOM 377 NZ LYS A 102 25.245 10.038 9.257 1.00 1.00 N ATOM 0 H LYS A 102 19.297 11.335 5.546 1.00 1.00 H new ATOM 0 HA LYS A 102 20.409 9.875 7.549 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.462 11.656 6.133 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.549 12.886 6.983 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.829 12.925 7.771 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.795 12.369 9.072 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.504 10.036 8.714 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.414 10.489 7.286 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.814 12.047 8.727 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.950 11.469 10.138 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 26.047 10.311 9.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.757 9.222 9.679 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.594 9.782 8.311 1.00 1.00 H new ATOM 391 N THR A 103 18.470 12.039 9.038 1.00 1.00 N ATOM 392 CA THR A 103 17.797 12.334 10.325 1.00 1.00 C ATOM 393 C THR A 103 17.046 11.130 10.905 1.00 1.00 C ATOM 394 O THR A 103 17.125 10.871 12.099 1.00 1.00 O ATOM 395 CB THR A 103 16.836 13.527 10.149 1.00 1.00 C ATOM 396 OG1 THR A 103 17.524 14.590 9.521 1.00 1.00 O ATOM 397 CG2 THR A 103 16.261 14.058 11.459 1.00 1.00 C ATOM 0 H THR A 103 18.151 12.632 8.272 1.00 1.00 H new ATOM 0 HA THR A 103 18.579 12.584 11.042 1.00 1.00 H new ATOM 0 HB THR A 103 16.004 13.157 9.550 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.916 15.350 9.406 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.595 14.896 11.251 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.703 13.266 11.959 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.074 14.392 12.104 1.00 1.00 H new ATOM 405 N LEU A 104 16.379 10.333 10.056 1.00 1.00 N ATOM 406 CA LEU A 104 15.705 9.093 10.476 1.00 1.00 C ATOM 407 C LEU A 104 16.750 8.042 10.869 1.00 1.00 C ATOM 408 O LEU A 104 16.621 7.414 11.911 1.00 1.00 O ATOM 409 CB LEU A 104 14.808 8.590 9.323 1.00 1.00 C ATOM 410 CG LEU A 104 13.989 7.326 9.648 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.943 7.584 10.728 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.260 6.834 8.399 1.00 1.00 C ATOM 0 H LEU A 104 16.291 10.529 9.059 1.00 1.00 H new ATOM 0 HA LEU A 104 15.077 9.283 11.347 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.122 9.388 9.040 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.435 8.387 8.455 1.00 1.00 H new ATOM 0 HG LEU A 104 14.696 6.578 10.007 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.389 6.666 10.925 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.437 7.913 11.642 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.254 8.358 10.390 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.685 5.940 8.642 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.587 7.613 8.040 1.00 1.00 H new ATOM 0 HD23 LEU A 104 13.988 6.597 7.623 1.00 1.00 H new ATOM 424 N LYS A 105 17.818 7.885 10.075 1.00 1.00 N ATOM 425 CA LYS A 105 18.921 6.955 10.376 1.00 1.00 C ATOM 426 C LYS A 105 19.568 7.240 11.726 1.00 1.00 C ATOM 427 O LYS A 105 19.792 6.322 12.508 1.00 1.00 O ATOM 428 CB LYS A 105 19.965 7.008 9.252 1.00 1.00 C ATOM 429 CG LYS A 105 20.737 5.683 9.138 1.00 1.00 C ATOM 430 CD LYS A 105 21.763 5.728 7.994 1.00 1.00 C ATOM 431 CE LYS A 105 22.422 4.364 7.724 1.00 1.00 C ATOM 432 NZ LYS A 105 23.338 3.928 8.817 1.00 1.00 N ATOM 0 H LYS A 105 17.944 8.399 9.203 1.00 1.00 H new ATOM 0 HA LYS A 105 18.501 5.951 10.436 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.471 7.225 8.305 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.664 7.823 9.441 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.247 5.476 10.078 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.036 4.865 8.968 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.271 6.074 7.085 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.536 6.458 8.235 1.00 1.00 H new ATOM 0 HE2 LYS A 105 21.644 3.612 7.589 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.981 4.416 6.790 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 23.750 3.004 8.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 24.099 4.627 8.932 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 22.804 3.848 9.706 1.00 1.00 H new ATOM 446 N GLU A 106 19.783 8.521 12.029 1.00 1.00 N ATOM 447 CA GLU A 106 20.230 8.954 13.348 1.00 1.00 C ATOM 448 C GLU A 106 19.269 8.517 14.449 1.00 1.00 C ATOM 449 O GLU A 106 19.699 7.956 15.450 1.00 1.00 O ATOM 450 CB GLU A 106 20.427 10.478 13.394 1.00 1.00 C ATOM 451 CG GLU A 106 21.818 10.860 12.898 1.00 1.00 C ATOM 452 CD GLU A 106 22.056 12.375 13.044 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.311 12.829 14.188 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.996 13.111 12.032 1.00 1.00 O ATOM 0 H GLU A 106 19.652 9.285 11.366 1.00 1.00 H new ATOM 0 HA GLU A 106 21.190 8.470 13.529 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.670 10.966 12.779 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.289 10.836 14.414 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.573 10.313 13.463 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.929 10.569 11.853 1.00 1.00 H new ATOM 461 N TRP A 107 17.963 8.701 14.260 1.00 1.00 N ATOM 462 CA TRP A 107 16.953 8.267 15.231 1.00 1.00 C ATOM 463 C TRP A 107 16.966 6.745 15.436 1.00 1.00 C ATOM 464 O TRP A 107 16.921 6.286 16.577 1.00 1.00 O ATOM 465 CB TRP A 107 15.558 8.785 14.839 1.00 1.00 C ATOM 466 CG TRP A 107 15.363 10.278 14.804 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.309 11.222 15.038 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.142 11.027 14.493 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.763 12.480 14.916 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.442 12.421 14.559 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.811 10.680 14.167 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.493 13.415 14.306 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.836 11.679 13.941 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.173 13.045 14.009 1.00 1.00 C ATOM 0 H TRP A 107 17.574 9.153 13.433 1.00 1.00 H new ATOM 0 HA TRP A 107 17.211 8.708 16.194 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.316 8.389 13.853 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.834 8.366 15.537 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.340 11.017 15.284 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.278 13.347 15.072 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.535 9.639 14.090 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.773 14.458 14.339 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.820 11.391 13.713 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.422 13.801 13.834 1.00 1.00 H new ATOM 485 N LYS A 108 17.102 5.951 14.360 1.00 1.00 N ATOM 486 CA LYS A 108 17.210 4.477 14.424 1.00 1.00 C ATOM 487 C LYS A 108 18.450 4.054 15.215 1.00 1.00 C ATOM 488 O LYS A 108 18.368 3.171 16.061 1.00 1.00 O ATOM 489 CB LYS A 108 17.207 3.861 13.005 1.00 1.00 C ATOM 490 CG LYS A 108 15.896 4.129 12.242 1.00 1.00 C ATOM 491 CD LYS A 108 15.872 3.499 10.835 1.00 1.00 C ATOM 492 CE LYS A 108 14.949 2.275 10.826 1.00 1.00 C ATOM 493 NZ LYS A 108 14.946 1.552 9.523 1.00 1.00 N ATOM 0 H LYS A 108 17.141 6.316 13.408 1.00 1.00 H new ATOM 0 HA LYS A 108 16.336 4.095 14.951 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.043 4.267 12.436 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.365 2.785 13.080 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.060 3.739 12.822 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.748 5.205 12.154 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.526 4.231 10.105 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.880 3.207 10.541 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.258 1.589 11.614 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.933 2.592 11.060 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.196 0.832 9.527 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.773 2.228 8.752 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.867 1.091 9.379 1.00 1.00 H new ATOM 507 N ALA A 109 19.569 4.746 15.012 1.00 1.00 N ATOM 508 CA ALA A 109 20.816 4.496 15.741 1.00 1.00 C ATOM 509 C ALA A 109 20.727 4.893 17.231 1.00 1.00 C ATOM 510 O ALA A 109 21.257 4.193 18.096 1.00 1.00 O ATOM 511 CB ALA A 109 21.941 5.251 15.025 1.00 1.00 C ATOM 0 H ALA A 109 19.639 5.503 14.332 1.00 1.00 H new ATOM 0 HA ALA A 109 21.019 3.425 15.741 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.883 5.082 15.548 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.026 4.891 14.000 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.716 6.318 15.018 1.00 1.00 H new ATOM 517 N LYS A 110 20.042 6.006 17.533 1.00 1.00 N ATOM 518 CA LYS A 110 19.952 6.599 18.884 1.00 1.00 C ATOM 519 C LYS A 110 18.892 5.957 19.792 1.00 1.00 C ATOM 520 O LYS A 110 19.119 5.864 21.000 1.00 1.00 O ATOM 521 CB LYS A 110 19.702 8.113 18.763 1.00 1.00 C ATOM 522 CG LYS A 110 20.932 8.868 18.226 1.00 1.00 C ATOM 523 CD LYS A 110 20.589 10.324 17.883 1.00 1.00 C ATOM 524 CE LYS A 110 21.735 10.958 17.080 1.00 1.00 C ATOM 525 NZ LYS A 110 21.500 12.406 16.814 1.00 1.00 N ATOM 0 H LYS A 110 19.522 6.534 16.832 1.00 1.00 H new ATOM 0 HA LYS A 110 20.908 6.400 19.369 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.854 8.287 18.101 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.431 8.513 19.740 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.728 8.846 18.970 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.312 8.363 17.338 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.665 10.362 17.306 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.418 10.891 18.798 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.670 10.838 17.627 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.849 10.430 16.133 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.787 12.631 15.840 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.490 12.622 16.936 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.059 12.977 17.480 1.00 1.00 H new ATOM 539 N TRP A 111 17.774 5.489 19.225 1.00 1.00 N ATOM 540 CA TRP A 111 16.596 5.004 19.974 1.00 1.00 C ATOM 541 C TRP A 111 16.064 3.625 19.538 1.00 1.00 C ATOM 542 O TRP A 111 15.156 3.088 20.177 1.00 1.00 O ATOM 543 CB TRP A 111 15.502 6.085 19.936 1.00 1.00 C ATOM 544 CG TRP A 111 15.909 7.342 20.651 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.103 7.443 21.985 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.294 8.641 20.103 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.597 8.695 22.295 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.770 9.465 21.167 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.330 9.191 18.808 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.291 10.750 20.955 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.861 10.476 18.581 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.338 11.258 19.648 1.00 1.00 C ATOM 0 H TRP A 111 17.655 5.433 18.214 1.00 1.00 H new ATOM 0 HA TRP A 111 16.922 4.833 21.000 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.266 6.321 18.899 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.592 5.692 20.389 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.902 6.661 22.702 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.807 9.010 23.242 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.945 8.620 17.976 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.651 11.340 21.785 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.902 10.866 17.575 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.738 12.244 19.462 1.00 1.00 H new ATOM 563 N GLY A 112 16.651 3.018 18.503 1.00 1.00 N ATOM 564 CA GLY A 112 16.376 1.649 18.054 1.00 1.00 C ATOM 565 C GLY A 112 15.505 1.615 16.791 1.00 1.00 C ATOM 566 O GLY A 112 14.442 2.236 16.774 1.00 1.00 O ATOM 0 H GLY A 112 17.357 3.483 17.933 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.318 1.137 17.857 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.876 1.100 18.852 1.00 1.00 H new ATOM 570 N PRO A 113 15.891 0.873 15.735 1.00 1.00 N ATOM 571 CA PRO A 113 15.147 0.847 14.473 1.00 1.00 C ATOM 572 C PRO A 113 13.720 0.312 14.618 1.00 1.00 C ATOM 573 O PRO A 113 12.813 0.833 13.978 1.00 1.00 O ATOM 574 CB PRO A 113 15.989 0.006 13.503 1.00 1.00 C ATOM 575 CG PRO A 113 16.954 -0.765 14.388 1.00 1.00 C ATOM 576 CD PRO A 113 17.122 0.110 15.617 1.00 1.00 C ATOM 0 HA PRO A 113 15.004 1.861 14.099 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.363 -0.669 12.920 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.523 0.638 12.794 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.556 -1.745 14.650 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.907 -0.932 13.886 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.293 -0.496 16.507 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.982 0.771 15.511 1.00 1.00 H new ATOM 584 N GLU A 114 13.494 -0.674 15.491 1.00 1.00 N ATOM 585 CA GLU A 114 12.164 -1.245 15.726 1.00 1.00 C ATOM 586 C GLU A 114 11.223 -0.247 16.421 1.00 1.00 C ATOM 587 O GLU A 114 10.052 -0.129 16.056 1.00 1.00 O ATOM 588 CB GLU A 114 12.286 -2.524 16.573 1.00 1.00 C ATOM 589 CG GLU A 114 12.987 -3.665 15.825 1.00 1.00 C ATOM 590 CD GLU A 114 13.012 -4.945 16.678 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.964 -5.131 17.477 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.082 -5.781 16.562 1.00 1.00 O ATOM 0 H GLU A 114 14.229 -1.100 16.056 1.00 1.00 H new ATOM 0 HA GLU A 114 11.732 -1.484 14.754 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.839 -2.299 17.485 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.291 -2.851 16.876 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.472 -3.860 14.884 1.00 1.00 H new ATOM 0 HG3 GLU A 114 14.006 -3.370 15.575 1.00 1.00 H new ATOM 599 N ALA A 115 11.753 0.511 17.384 1.00 1.00 N ATOM 600 CA ALA A 115 11.024 1.591 18.051 1.00 1.00 C ATOM 601 C ALA A 115 10.675 2.711 17.058 1.00 1.00 C ATOM 602 O ALA A 115 9.515 3.104 16.937 1.00 1.00 O ATOM 603 CB ALA A 115 11.875 2.126 19.210 1.00 1.00 C ATOM 0 H ALA A 115 12.707 0.391 17.725 1.00 1.00 H new ATOM 0 HA ALA A 115 10.084 1.204 18.445 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.340 2.931 19.713 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.070 1.322 19.919 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.820 2.506 18.822 1.00 1.00 H new ATOM 609 N VAL A 116 11.660 3.173 16.284 1.00 1.00 N ATOM 610 CA VAL A 116 11.468 4.238 15.291 1.00 1.00 C ATOM 611 C VAL A 116 10.505 3.817 14.175 1.00 1.00 C ATOM 612 O VAL A 116 9.650 4.604 13.782 1.00 1.00 O ATOM 613 CB VAL A 116 12.830 4.681 14.739 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.701 5.704 13.603 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.676 5.325 15.846 1.00 1.00 C ATOM 0 H VAL A 116 12.616 2.820 16.327 1.00 1.00 H new ATOM 0 HA VAL A 116 11.001 5.090 15.784 1.00 1.00 H new ATOM 0 HB VAL A 116 13.305 3.779 14.354 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.694 5.983 13.250 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.134 5.266 12.782 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.184 6.591 13.969 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.638 5.633 15.436 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.155 6.197 16.242 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.837 4.604 16.647 1.00 1.00 H new ATOM 625 N GLU A 117 10.559 2.578 13.682 1.00 1.00 N ATOM 626 CA GLU A 117 9.571 2.089 12.709 1.00 1.00 C ATOM 627 C GLU A 117 8.159 1.970 13.314 1.00 1.00 C ATOM 628 O GLU A 117 7.170 2.118 12.597 1.00 1.00 O ATOM 629 CB GLU A 117 10.033 0.753 12.107 1.00 1.00 C ATOM 630 CG GLU A 117 11.160 0.975 11.085 1.00 1.00 C ATOM 631 CD GLU A 117 11.749 -0.326 10.503 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.074 -1.383 10.497 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.898 -0.279 9.995 1.00 1.00 O ATOM 0 H GLU A 117 11.272 1.895 13.937 1.00 1.00 H new ATOM 0 HA GLU A 117 9.503 2.829 11.911 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.381 0.092 12.901 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.191 0.256 11.625 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.779 1.586 10.267 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.960 1.542 11.560 1.00 1.00 H new ATOM 640 N SER A 118 8.047 1.776 14.634 1.00 1.00 N ATOM 641 CA SER A 118 6.763 1.868 15.349 1.00 1.00 C ATOM 642 C SER A 118 6.243 3.320 15.452 1.00 1.00 C ATOM 643 O SER A 118 5.028 3.538 15.494 1.00 1.00 O ATOM 644 CB SER A 118 6.862 1.204 16.720 1.00 1.00 C ATOM 645 OG SER A 118 5.582 1.086 17.322 1.00 1.00 O ATOM 0 H SER A 118 8.839 1.552 15.236 1.00 1.00 H new ATOM 0 HA SER A 118 6.025 1.324 14.760 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.312 0.217 16.618 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.518 1.789 17.365 1.00 1.00 H new ATOM 0 HG SER A 118 5.671 0.656 18.198 1.00 1.00 H new ATOM 651 N TRP A 119 7.129 4.330 15.417 1.00 1.00 N ATOM 652 CA TRP A 119 6.743 5.749 15.323 1.00 1.00 C ATOM 653 C TRP A 119 6.141 6.118 13.950 1.00 1.00 C ATOM 654 O TRP A 119 5.518 7.176 13.827 1.00 1.00 O ATOM 655 CB TRP A 119 7.935 6.692 15.598 1.00 1.00 C ATOM 656 CG TRP A 119 8.747 6.534 16.855 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.399 5.819 17.951 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.051 7.133 17.174 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.401 5.896 18.899 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.443 6.690 18.472 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.949 7.996 16.498 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.657 7.061 19.067 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.146 8.423 17.111 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.507 7.951 18.386 1.00 1.00 C ATOM 0 H TRP A 119 8.138 4.185 15.453 1.00 1.00 H new ATOM 0 HA TRP A 119 5.980 5.883 16.090 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.621 6.601 14.756 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.550 7.712 15.587 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.476 5.270 18.067 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.373 5.424 19.803 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.714 8.332 15.499 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.935 6.669 20.034 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.791 9.119 16.596 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.433 8.271 18.840 1.00 1.00 H new ATOM 675 N ALA A 120 6.337 5.287 12.917 1.00 1.00 N ATOM 676 CA ALA A 120 5.885 5.577 11.554 1.00 1.00 C ATOM 677 C ALA A 120 4.350 5.642 11.408 1.00 1.00 C ATOM 678 O ALA A 120 3.616 4.823 11.972 1.00 1.00 O ATOM 679 CB ALA A 120 6.450 4.537 10.575 1.00 1.00 C ATOM 0 H ALA A 120 6.816 4.391 13.006 1.00 1.00 H new ATOM 0 HA ALA A 120 6.265 6.571 11.317 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.107 4.763 9.566 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.539 4.565 10.603 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.105 3.543 10.861 1.00 1.00 H new ATOM 685 N THR A 121 3.875 6.546 10.545 1.00 1.00 N ATOM 686 CA THR A 121 2.474 6.672 10.098 1.00 1.00 C ATOM 687 C THR A 121 2.392 6.976 8.608 1.00 1.00 C ATOM 688 O THR A 121 2.907 7.978 8.120 1.00 1.00 O ATOM 689 CB THR A 121 1.697 7.760 10.874 1.00 1.00 C ATOM 690 OG1 THR A 121 2.504 8.860 11.247 1.00 1.00 O ATOM 691 CG2 THR A 121 1.070 7.204 12.149 1.00 1.00 C ATOM 0 H THR A 121 4.481 7.245 10.116 1.00 1.00 H new ATOM 0 HA THR A 121 2.011 5.707 10.303 1.00 1.00 H new ATOM 0 HB THR A 121 0.927 8.098 10.180 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.960 9.515 11.732 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.533 7.999 12.667 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.376 6.403 11.894 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.853 6.813 12.799 1.00 1.00 H new ATOM 699 N LEU A 122 1.735 6.085 7.865 1.00 1.00 N ATOM 700 CA LEU A 122 1.475 6.232 6.431 1.00 1.00 C ATOM 701 C LEU A 122 0.435 7.331 6.182 1.00 1.00 C ATOM 702 O LEU A 122 -0.692 7.235 6.671 1.00 1.00 O ATOM 703 CB LEU A 122 0.974 4.873 5.905 1.00 1.00 C ATOM 704 CG LEU A 122 2.081 3.810 5.779 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.473 2.422 5.602 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.972 4.089 4.565 1.00 1.00 C ATOM 0 H LEU A 122 1.359 5.219 8.252 1.00 1.00 H new ATOM 0 HA LEU A 122 2.385 6.525 5.907 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.198 4.499 6.573 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.511 5.020 4.929 1.00 1.00 H new ATOM 0 HG LEU A 122 2.673 3.851 6.693 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.270 1.684 5.515 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.851 2.184 6.465 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.862 2.405 4.699 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.746 3.324 4.498 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.367 4.073 3.658 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.438 5.068 4.673 1.00 1.00 H new ATOM 718 N LEU A 123 0.772 8.351 5.386 1.00 1.00 N ATOM 719 CA LEU A 123 -0.135 9.443 5.002 1.00 1.00 C ATOM 720 C LEU A 123 -1.082 9.018 3.856 1.00 1.00 C ATOM 721 O LEU A 123 -1.157 9.655 2.803 1.00 1.00 O ATOM 722 CB LEU A 123 0.689 10.709 4.684 1.00 1.00 C ATOM 723 CG LEU A 123 1.625 11.199 5.808 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.195 12.565 5.435 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.913 11.341 7.156 1.00 1.00 C ATOM 0 H LEU A 123 1.703 8.444 4.981 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.791 9.684 5.839 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.289 10.515 3.795 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -0.000 11.515 4.433 1.00 1.00 H new ATOM 0 HG LEU A 123 2.408 10.448 5.912 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.857 12.912 6.229 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.757 12.483 4.504 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.379 13.276 5.305 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.622 11.689 7.907 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.100 12.061 7.064 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.509 10.375 7.458 1.00 1.00 H new