USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.634 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.203 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -143:sc= 0.0901 (180deg=-0.132) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.298 X(o=-0.3,f=-0.16) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0882) USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.29 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.207 X(o=-0.21,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.02 K(o=-1,f=-3.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.699 -1.227 -1.162 1.00 15.23 N ATOM 2 CA MET A 1 5.241 -0.066 -0.407 1.00 43.31 C ATOM 3 C MET A 1 5.311 1.198 -1.259 1.00 23.04 C ATOM 4 O MET A 1 6.360 1.836 -1.356 1.00 54.20 O ATOM 5 CB MET A 1 6.083 0.111 0.858 1.00 31.33 C ATOM 6 CG MET A 1 6.088 -1.113 1.760 1.00 14.24 C ATOM 7 SD MET A 1 5.949 -0.688 3.507 1.00 34.23 S ATOM 8 CE MET A 1 7.636 -0.212 3.875 1.00 33.53 C ATOM 0 H1 MET A 1 5.125 -2.056 -0.907 1.00 15.23 H new ATOM 0 H2 MET A 1 5.602 -1.039 -2.180 1.00 15.23 H new ATOM 0 H3 MET A 1 6.697 -1.415 -0.938 1.00 15.23 H new ATOM 0 HA MET A 1 4.202 -0.235 -0.123 1.00 43.31 H new ATOM 0 HB2 MET A 1 7.108 0.346 0.572 1.00 31.33 H new ATOM 0 HB3 MET A 1 5.705 0.965 1.420 1.00 31.33 H new ATOM 0 HG2 MET A 1 5.262 -1.768 1.482 1.00 14.24 H new ATOM 0 HG3 MET A 1 7.008 -1.675 1.599 1.00 14.24 H new ATOM 0 HE1 MET A 1 7.712 0.079 4.923 1.00 33.53 H new ATOM 0 HE2 MET A 1 8.302 -1.054 3.683 1.00 33.53 H new ATOM 0 HE3 MET A 1 7.923 0.629 3.244 1.00 33.53 H new ATOM 18 N LYS A 2 4.189 1.554 -1.874 1.00 51.21 N ATOM 19 CA LYS A 2 4.122 2.742 -2.717 1.00 12.11 C ATOM 20 C LYS A 2 5.112 2.645 -3.873 1.00 51.43 C ATOM 21 O LYS A 2 6.013 3.474 -4.003 1.00 0.30 O ATOM 22 CB LYS A 2 4.409 3.997 -1.889 1.00 61.22 C ATOM 23 CG LYS A 2 3.548 4.114 -0.644 1.00 15.32 C ATOM 24 CD LYS A 2 3.255 5.566 -0.303 1.00 25.13 C ATOM 25 CE LYS A 2 1.972 5.702 0.502 1.00 2.03 C ATOM 26 NZ LYS A 2 1.040 6.693 -0.104 1.00 32.44 N ATOM 0 H LYS A 2 3.313 1.037 -1.805 1.00 51.21 H new ATOM 0 HA LYS A 2 3.115 2.809 -3.129 1.00 12.11 H new ATOM 0 HB2 LYS A 2 5.459 3.996 -1.596 1.00 61.22 H new ATOM 0 HB3 LYS A 2 4.253 4.877 -2.513 1.00 61.22 H new ATOM 0 HG2 LYS A 2 2.611 3.579 -0.797 1.00 15.32 H new ATOM 0 HG3 LYS A 2 4.054 3.637 0.195 1.00 15.32 H new ATOM 0 HD2 LYS A 2 4.087 5.983 0.264 1.00 25.13 H new ATOM 0 HD3 LYS A 2 3.173 6.147 -1.222 1.00 25.13 H new ATOM 0 HE2 LYS A 2 1.479 4.732 0.566 1.00 2.03 H new ATOM 0 HE3 LYS A 2 2.213 6.006 1.521 1.00 2.03 H new ATOM 0 HZ1 LYS A 2 0.178 6.757 0.474 1.00 32.44 H new ATOM 0 HZ2 LYS A 2 1.501 7.625 -0.143 1.00 32.44 H new ATOM 0 HZ3 LYS A 2 0.790 6.390 -1.067 1.00 32.44 H new ATOM 40 N PHE A 3 4.938 1.629 -4.712 1.00 12.50 N ATOM 41 CA PHE A 3 5.816 1.425 -5.858 1.00 51.21 C ATOM 42 C PHE A 3 5.814 2.649 -6.770 1.00 21.14 C ATOM 43 O PHE A 3 4.993 3.553 -6.613 1.00 4.20 O ATOM 44 CB PHE A 3 5.381 0.188 -6.646 1.00 65.42 C ATOM 45 CG PHE A 3 5.920 -1.098 -6.087 1.00 74.42 C ATOM 46 CD1 PHE A 3 6.638 -1.971 -6.889 1.00 4.53 C ATOM 47 CD2 PHE A 3 5.706 -1.435 -4.760 1.00 62.42 C ATOM 48 CE1 PHE A 3 7.135 -3.155 -6.377 1.00 44.34 C ATOM 49 CE2 PHE A 3 6.201 -2.618 -4.243 1.00 41.23 C ATOM 50 CZ PHE A 3 6.915 -3.479 -5.053 1.00 64.01 C ATOM 0 H PHE A 3 4.197 0.934 -4.620 1.00 12.50 H new ATOM 0 HA PHE A 3 6.829 1.273 -5.485 1.00 51.21 H new ATOM 0 HB2 PHE A 3 4.292 0.141 -6.661 1.00 65.42 H new ATOM 0 HB3 PHE A 3 5.710 0.292 -7.680 1.00 65.42 H new ATOM 0 HD1 PHE A 3 6.811 -1.723 -7.926 1.00 4.53 H new ATOM 0 HD2 PHE A 3 5.146 -0.766 -4.123 1.00 62.42 H new ATOM 0 HE1 PHE A 3 7.695 -3.826 -7.012 1.00 44.34 H new ATOM 0 HE2 PHE A 3 6.029 -2.869 -3.207 1.00 41.23 H new ATOM 0 HZ PHE A 3 7.301 -4.404 -4.651 1.00 64.01 H new ATOM 60 N LYS A 4 6.740 2.671 -7.723 1.00 33.44 N ATOM 61 CA LYS A 4 6.847 3.781 -8.661 1.00 14.50 C ATOM 62 C LYS A 4 6.542 3.323 -10.084 1.00 1.24 C ATOM 63 O LYS A 4 6.073 4.105 -10.911 1.00 62.23 O ATOM 64 CB LYS A 4 8.247 4.394 -8.600 1.00 45.41 C ATOM 65 CG LYS A 4 8.720 4.693 -7.188 1.00 11.13 C ATOM 66 CD LYS A 4 9.617 3.589 -6.655 1.00 25.12 C ATOM 67 CE LYS A 4 9.920 3.781 -5.177 1.00 15.05 C ATOM 68 NZ LYS A 4 11.371 3.626 -4.882 1.00 61.13 N ATOM 0 H LYS A 4 7.428 1.931 -7.866 1.00 33.44 H new ATOM 0 HA LYS A 4 6.114 4.536 -8.377 1.00 14.50 H new ATOM 0 HB2 LYS A 4 8.954 3.713 -9.074 1.00 45.41 H new ATOM 0 HB3 LYS A 4 8.256 5.317 -9.180 1.00 45.41 H new ATOM 0 HG2 LYS A 4 9.261 5.639 -7.177 1.00 11.13 H new ATOM 0 HG3 LYS A 4 7.858 4.811 -6.532 1.00 11.13 H new ATOM 0 HD2 LYS A 4 9.135 2.623 -6.806 1.00 25.12 H new ATOM 0 HD3 LYS A 4 10.549 3.572 -7.219 1.00 25.12 H new ATOM 0 HE2 LYS A 4 9.590 4.772 -4.865 1.00 15.05 H new ATOM 0 HE3 LYS A 4 9.352 3.057 -4.593 1.00 15.05 H new ATOM 0 HZ1 LYS A 4 11.535 3.764 -3.864 1.00 61.13 H new ATOM 0 HZ2 LYS A 4 11.681 2.672 -5.156 1.00 61.13 H new ATOM 0 HZ3 LYS A 4 11.912 4.333 -5.419 1.00 61.13 H new ATOM 82 N PHE A 5 6.810 2.052 -10.361 1.00 24.50 N ATOM 83 CA PHE A 5 6.564 1.489 -11.684 1.00 5.22 C ATOM 84 C PHE A 5 5.150 0.926 -11.781 1.00 14.11 C ATOM 85 O PHE A 5 4.525 0.969 -12.840 1.00 34.14 O ATOM 86 CB PHE A 5 7.585 0.391 -11.992 1.00 53.53 C ATOM 87 CG PHE A 5 9.000 0.890 -12.058 1.00 21.21 C ATOM 88 CD1 PHE A 5 9.973 0.363 -11.225 1.00 25.34 C ATOM 89 CD2 PHE A 5 9.357 1.886 -12.952 1.00 61.15 C ATOM 90 CE1 PHE A 5 11.277 0.819 -11.283 1.00 20.25 C ATOM 91 CE2 PHE A 5 10.659 2.346 -13.015 1.00 71.43 C ATOM 92 CZ PHE A 5 11.620 1.812 -12.178 1.00 52.35 C ATOM 0 H PHE A 5 7.198 1.392 -9.687 1.00 24.50 H new ATOM 0 HA PHE A 5 6.668 2.289 -12.417 1.00 5.22 H new ATOM 0 HB2 PHE A 5 7.516 -0.383 -11.227 1.00 53.53 H new ATOM 0 HB3 PHE A 5 7.328 -0.077 -12.943 1.00 53.53 H new ATOM 0 HD1 PHE A 5 9.710 -0.413 -10.522 1.00 25.34 H new ATOM 0 HD2 PHE A 5 8.609 2.308 -13.607 1.00 61.15 H new ATOM 0 HE1 PHE A 5 12.026 0.399 -10.629 1.00 20.25 H new ATOM 0 HE2 PHE A 5 10.925 3.122 -13.718 1.00 71.43 H new ATOM 0 HZ PHE A 5 12.638 2.171 -12.224 1.00 52.35 H new ATOM 102 N ASN A 6 4.652 0.398 -10.668 1.00 33.14 N ATOM 103 CA ASN A 6 3.311 -0.175 -10.627 1.00 22.34 C ATOM 104 C ASN A 6 2.281 0.812 -11.166 1.00 72.14 C ATOM 105 O ASN A 6 2.517 2.018 -11.237 1.00 45.01 O ATOM 106 CB ASN A 6 2.949 -0.576 -9.195 1.00 70.11 C ATOM 107 CG ASN A 6 3.145 -2.059 -8.943 1.00 15.43 C ATOM 108 OD1 ASN A 6 4.232 -2.596 -9.149 1.00 65.53 O ATOM 109 ND2 ASN A 6 2.088 -2.727 -8.494 1.00 2.52 N ATOM 0 H ASN A 6 5.156 0.355 -9.782 1.00 33.14 H new ATOM 0 HA ASN A 6 3.303 -1.063 -11.259 1.00 22.34 H new ATOM 0 HB2 ASN A 6 3.562 -0.007 -8.495 1.00 70.11 H new ATOM 0 HB3 ASN A 6 1.910 -0.311 -8.998 1.00 70.11 H new ATOM 0 HD21 ASN A 6 2.159 -3.727 -8.306 1.00 2.52 H new ATOM 0 HD22 ASN A 6 1.206 -2.240 -8.337 1.00 2.52 H new ATOM 116 N PRO A 7 1.109 0.289 -11.556 1.00 54.44 N ATOM 117 CA PRO A 7 0.018 1.107 -12.096 1.00 32.04 C ATOM 118 C PRO A 7 -0.620 1.996 -11.033 1.00 70.15 C ATOM 119 O PRO A 7 -1.072 3.104 -11.325 1.00 64.10 O ATOM 120 CB PRO A 7 -0.988 0.069 -12.599 1.00 33.23 C ATOM 121 CG PRO A 7 -0.720 -1.147 -11.780 1.00 41.50 C ATOM 122 CD PRO A 7 0.758 -1.140 -11.501 1.00 14.45 C ATOM 0 HA PRO A 7 0.366 1.792 -12.869 1.00 32.04 H new ATOM 0 HB2 PRO A 7 -2.013 0.416 -12.469 1.00 33.23 H new ATOM 0 HB3 PRO A 7 -0.852 -0.132 -13.662 1.00 33.23 H new ATOM 0 HG2 PRO A 7 -1.292 -1.127 -10.853 1.00 41.50 H new ATOM 0 HG3 PRO A 7 -1.012 -2.050 -12.315 1.00 41.50 H new ATOM 0 HD2 PRO A 7 0.985 -1.572 -10.526 1.00 14.45 H new ATOM 0 HD3 PRO A 7 1.310 -1.718 -12.242 1.00 14.45 H new ATOM 130 N THR A 8 -0.654 1.504 -9.799 1.00 20.22 N ATOM 131 CA THR A 8 -1.237 2.253 -8.693 1.00 51.22 C ATOM 132 C THR A 8 -0.535 3.593 -8.506 1.00 41.23 C ATOM 133 O THR A 8 -1.077 4.508 -7.889 1.00 12.55 O ATOM 134 CB THR A 8 -1.163 1.459 -7.375 1.00 43.23 C ATOM 135 OG1 THR A 8 -2.060 2.023 -6.412 1.00 41.23 O ATOM 136 CG2 THR A 8 0.254 1.464 -6.820 1.00 74.31 C ATOM 0 H THR A 8 -0.284 0.589 -9.540 1.00 20.22 H new ATOM 0 HA THR A 8 -2.283 2.426 -8.946 1.00 51.22 H new ATOM 0 HB THR A 8 -1.453 0.428 -7.580 1.00 43.23 H new ATOM 0 HG1 THR A 8 -2.008 1.512 -5.578 1.00 41.23 H new ATOM 0 HG21 THR A 8 0.282 0.897 -5.889 1.00 74.31 H new ATOM 0 HG22 THR A 8 0.930 1.008 -7.543 1.00 74.31 H new ATOM 0 HG23 THR A 8 0.566 2.491 -6.629 1.00 74.31 H new ATOM 144 N GLY A 9 0.676 3.702 -9.045 1.00 51.10 N ATOM 145 CA GLY A 9 1.432 4.935 -8.927 1.00 24.13 C ATOM 146 C GLY A 9 0.636 6.148 -9.365 1.00 62.12 C ATOM 147 O GLY A 9 0.691 7.200 -8.728 1.00 45.52 O ATOM 0 H GLY A 9 1.146 2.959 -9.561 1.00 51.10 H new ATOM 0 HA2 GLY A 9 1.748 5.066 -7.892 1.00 24.13 H new ATOM 0 HA3 GLY A 9 2.337 4.861 -9.530 1.00 24.13 H new ATOM 151 N THR A 10 -0.106 6.003 -10.458 1.00 54.14 N ATOM 152 CA THR A 10 -0.915 7.096 -10.983 1.00 40.15 C ATOM 153 C THR A 10 -2.170 7.304 -10.144 1.00 74.31 C ATOM 154 O THR A 10 -2.464 8.420 -9.716 1.00 55.22 O ATOM 155 CB THR A 10 -1.325 6.839 -12.446 1.00 15.03 C ATOM 156 OG1 THR A 10 -0.162 6.613 -13.249 1.00 23.43 O ATOM 157 CG2 THR A 10 -2.111 8.017 -13.002 1.00 44.14 C ATOM 0 H THR A 10 -0.164 5.139 -10.997 1.00 54.14 H new ATOM 0 HA THR A 10 -0.299 7.994 -10.938 1.00 40.15 H new ATOM 0 HB THR A 10 -1.960 5.954 -12.472 1.00 15.03 H new ATOM 0 HG1 THR A 10 -0.432 6.449 -14.177 1.00 23.43 H new ATOM 0 HG21 THR A 10 -2.390 7.813 -14.036 1.00 44.14 H new ATOM 0 HG22 THR A 10 -3.011 8.167 -12.406 1.00 44.14 H new ATOM 0 HG23 THR A 10 -1.496 8.916 -12.963 1.00 44.14 H new ATOM 165 N ILE A 11 -2.907 6.222 -9.912 1.00 4.32 N ATOM 166 CA ILE A 11 -4.130 6.287 -9.122 1.00 23.25 C ATOM 167 C ILE A 11 -3.870 6.916 -7.757 1.00 31.10 C ATOM 168 O ILE A 11 -4.518 7.892 -7.378 1.00 30.54 O ATOM 169 CB ILE A 11 -4.745 4.889 -8.921 1.00 41.12 C ATOM 170 CG1 ILE A 11 -5.099 4.265 -10.273 1.00 0.33 C ATOM 171 CG2 ILE A 11 -5.977 4.975 -8.032 1.00 44.04 C ATOM 172 CD1 ILE A 11 -4.112 3.214 -10.730 1.00 50.32 C ATOM 0 H ILE A 11 -2.678 5.291 -10.260 1.00 4.32 H new ATOM 0 HA ILE A 11 -4.832 6.908 -9.678 1.00 23.25 H new ATOM 0 HB ILE A 11 -4.010 4.252 -8.429 1.00 41.12 H new ATOM 0 HG12 ILE A 11 -6.091 3.817 -10.209 1.00 0.33 H new ATOM 0 HG13 ILE A 11 -5.153 5.053 -11.025 1.00 0.33 H new ATOM 0 HG21 ILE A 11 -6.400 3.979 -7.899 1.00 44.04 H new ATOM 0 HG22 ILE A 11 -5.697 5.383 -7.061 1.00 44.04 H new ATOM 0 HG23 ILE A 11 -6.718 5.625 -8.498 1.00 44.04 H new ATOM 0 HD11 ILE A 11 -4.426 2.815 -11.695 1.00 50.32 H new ATOM 0 HD12 ILE A 11 -3.123 3.661 -10.827 1.00 50.32 H new ATOM 0 HD13 ILE A 11 -4.075 2.407 -9.998 1.00 50.32 H new ATOM 184 N VAL A 12 -2.916 6.352 -7.023 1.00 70.21 N ATOM 185 CA VAL A 12 -2.568 6.859 -5.701 1.00 63.13 C ATOM 186 C VAL A 12 -2.240 8.347 -5.752 1.00 70.04 C ATOM 187 O VAL A 12 -2.471 9.079 -4.789 1.00 65.53 O ATOM 188 CB VAL A 12 -1.366 6.100 -5.108 1.00 20.03 C ATOM 189 CG1 VAL A 12 -0.943 6.721 -3.785 1.00 62.50 C ATOM 190 CG2 VAL A 12 -1.701 4.627 -4.932 1.00 31.42 C ATOM 0 H VAL A 12 -2.370 5.544 -7.322 1.00 70.21 H new ATOM 0 HA VAL A 12 -3.438 6.703 -5.063 1.00 63.13 H new ATOM 0 HB VAL A 12 -0.530 6.178 -5.803 1.00 20.03 H new ATOM 0 HG11 VAL A 12 -0.093 6.172 -3.381 1.00 62.50 H new ATOM 0 HG12 VAL A 12 -0.660 7.761 -3.945 1.00 62.50 H new ATOM 0 HG13 VAL A 12 -1.773 6.675 -3.080 1.00 62.50 H new ATOM 0 HG21 VAL A 12 -0.841 4.106 -4.512 1.00 31.42 H new ATOM 0 HG22 VAL A 12 -2.551 4.525 -4.258 1.00 31.42 H new ATOM 0 HG23 VAL A 12 -1.951 4.193 -5.900 1.00 31.42 H new ATOM 200 N LYS A 13 -1.701 8.790 -6.883 1.00 60.12 N ATOM 201 CA LYS A 13 -1.342 10.192 -7.063 1.00 34.33 C ATOM 202 C LYS A 13 -2.581 11.040 -7.329 1.00 54.45 C ATOM 203 O LYS A 13 -2.655 12.197 -6.915 1.00 15.33 O ATOM 204 CB LYS A 13 -0.350 10.342 -8.218 1.00 71.31 C ATOM 205 CG LYS A 13 -0.913 11.097 -9.409 1.00 52.14 C ATOM 206 CD LYS A 13 0.107 11.213 -10.529 1.00 61.34 C ATOM 207 CE LYS A 13 1.029 12.404 -10.322 1.00 45.23 C ATOM 208 NZ LYS A 13 2.396 11.982 -9.908 1.00 43.15 N ATOM 0 H LYS A 13 -1.503 8.198 -7.689 1.00 60.12 H new ATOM 0 HA LYS A 13 -0.874 10.543 -6.143 1.00 34.33 H new ATOM 0 HB2 LYS A 13 0.539 10.860 -7.857 1.00 71.31 H new ATOM 0 HB3 LYS A 13 -0.032 9.352 -8.544 1.00 71.31 H new ATOM 0 HG2 LYS A 13 -1.803 10.586 -9.777 1.00 52.14 H new ATOM 0 HG3 LYS A 13 -1.225 12.093 -9.095 1.00 52.14 H new ATOM 0 HD2 LYS A 13 0.698 10.299 -10.580 1.00 61.34 H new ATOM 0 HD3 LYS A 13 -0.409 11.313 -11.484 1.00 61.34 H new ATOM 0 HE2 LYS A 13 1.091 12.980 -11.245 1.00 45.23 H new ATOM 0 HE3 LYS A 13 0.607 13.063 -9.563 1.00 45.23 H new ATOM 0 HZ1 LYS A 13 2.994 12.823 -9.777 1.00 43.15 H new ATOM 0 HZ2 LYS A 13 2.340 11.454 -9.014 1.00 43.15 H new ATOM 0 HZ3 LYS A 13 2.809 11.374 -10.644 1.00 43.15 H new ATOM 222 N LYS A 14 -3.554 10.458 -8.023 1.00 44.22 N ATOM 223 CA LYS A 14 -4.791 11.159 -8.343 1.00 54.32 C ATOM 224 C LYS A 14 -5.716 11.212 -7.131 1.00 3.50 C ATOM 225 O LYS A 14 -6.235 12.273 -6.779 1.00 60.35 O ATOM 226 CB LYS A 14 -5.503 10.472 -9.511 1.00 13.51 C ATOM 227 CG LYS A 14 -4.732 10.539 -10.818 1.00 1.14 C ATOM 228 CD LYS A 14 -4.390 11.972 -11.191 1.00 20.21 C ATOM 229 CE LYS A 14 -3.712 12.047 -12.550 1.00 60.14 C ATOM 230 NZ LYS A 14 -4.657 11.740 -13.659 1.00 72.13 N ATOM 0 H LYS A 14 -3.509 9.502 -8.375 1.00 44.22 H new ATOM 0 HA LYS A 14 -4.537 12.180 -8.629 1.00 54.32 H new ATOM 0 HB2 LYS A 14 -5.677 9.427 -9.255 1.00 13.51 H new ATOM 0 HB3 LYS A 14 -6.481 10.933 -9.652 1.00 13.51 H new ATOM 0 HG2 LYS A 14 -3.815 9.956 -10.731 1.00 1.14 H new ATOM 0 HG3 LYS A 14 -5.323 10.086 -11.614 1.00 1.14 H new ATOM 0 HD2 LYS A 14 -5.299 12.573 -11.203 1.00 20.21 H new ATOM 0 HD3 LYS A 14 -3.735 12.400 -10.432 1.00 20.21 H new ATOM 0 HE2 LYS A 14 -3.295 13.044 -12.693 1.00 60.14 H new ATOM 0 HE3 LYS A 14 -2.878 11.346 -12.579 1.00 60.14 H new ATOM 0 HZ1 LYS A 14 -4.214 11.980 -14.569 1.00 72.13 H new ATOM 0 HZ2 LYS A 14 -4.891 10.727 -13.645 1.00 72.13 H new ATOM 0 HZ3 LYS A 14 -5.526 12.298 -13.539 1.00 72.13 H new ATOM 244 N LEU A 15 -5.916 10.064 -6.495 1.00 21.33 N ATOM 245 CA LEU A 15 -6.777 9.980 -5.320 1.00 23.31 C ATOM 246 C LEU A 15 -6.309 10.941 -4.232 1.00 40.43 C ATOM 247 O LEU A 15 -7.116 11.472 -3.468 1.00 23.23 O ATOM 248 CB LEU A 15 -6.795 8.549 -4.778 1.00 54.32 C ATOM 249 CG LEU A 15 -7.787 7.593 -5.441 1.00 54.25 C ATOM 250 CD1 LEU A 15 -9.188 7.811 -4.891 1.00 31.23 C ATOM 251 CD2 LEU A 15 -7.773 7.773 -6.952 1.00 44.25 C ATOM 0 H LEU A 15 -5.494 9.178 -6.773 1.00 21.33 H new ATOM 0 HA LEU A 15 -7.786 10.262 -5.619 1.00 23.31 H new ATOM 0 HB2 LEU A 15 -5.794 8.130 -4.880 1.00 54.32 H new ATOM 0 HB3 LEU A 15 -7.016 8.588 -3.711 1.00 54.32 H new ATOM 0 HG LEU A 15 -7.484 6.571 -5.213 1.00 54.25 H new ATOM 0 HD11 LEU A 15 -9.880 7.122 -5.375 1.00 31.23 H new ATOM 0 HD12 LEU A 15 -9.189 7.631 -3.816 1.00 31.23 H new ATOM 0 HD13 LEU A 15 -9.501 8.837 -5.088 1.00 31.23 H new ATOM 0 HD21 LEU A 15 -8.485 7.084 -7.407 1.00 44.25 H new ATOM 0 HD22 LEU A 15 -8.051 8.798 -7.199 1.00 44.25 H new ATOM 0 HD23 LEU A 15 -6.773 7.566 -7.334 1.00 44.25 H new ATOM 263 N THR A 16 -5.000 11.164 -4.169 1.00 42.34 N ATOM 264 CA THR A 16 -4.424 12.063 -3.177 1.00 33.13 C ATOM 265 C THR A 16 -4.694 13.520 -3.532 1.00 54.43 C ATOM 266 O THR A 16 -4.790 14.375 -2.652 1.00 51.22 O ATOM 267 CB THR A 16 -2.904 11.852 -3.042 1.00 54.24 C ATOM 268 OG1 THR A 16 -2.630 10.508 -2.634 1.00 34.55 O ATOM 269 CG2 THR A 16 -2.310 12.825 -2.035 1.00 51.01 C ATOM 0 H THR A 16 -4.318 10.734 -4.794 1.00 42.34 H new ATOM 0 HA THR A 16 -4.901 11.830 -2.225 1.00 33.13 H new ATOM 0 HB THR A 16 -2.446 12.036 -4.014 1.00 54.24 H new ATOM 0 HG1 THR A 16 -2.345 9.982 -3.410 1.00 34.55 H new ATOM 0 HG21 THR A 16 -1.236 12.657 -1.957 1.00 51.01 H new ATOM 0 HG22 THR A 16 -2.494 13.847 -2.365 1.00 51.01 H new ATOM 0 HG23 THR A 16 -2.774 12.669 -1.061 1.00 51.01 H new ATOM 277 N GLN A 17 -4.817 13.796 -4.827 1.00 2.03 N ATOM 278 CA GLN A 17 -5.076 15.151 -5.297 1.00 51.54 C ATOM 279 C GLN A 17 -6.323 15.728 -4.636 1.00 15.11 C ATOM 280 O GLN A 17 -6.464 16.945 -4.508 1.00 33.54 O ATOM 281 CB GLN A 17 -5.239 15.163 -6.818 1.00 52.43 C ATOM 282 CG GLN A 17 -4.500 16.303 -7.501 1.00 25.24 C ATOM 283 CD GLN A 17 -3.672 15.837 -8.682 1.00 71.22 C ATOM 284 OE1 GLN A 17 -4.163 15.119 -9.554 1.00 22.10 O ATOM 285 NE2 GLN A 17 -2.409 16.244 -8.718 1.00 25.33 N ATOM 0 H GLN A 17 -4.741 13.099 -5.568 1.00 2.03 H new ATOM 0 HA GLN A 17 -4.223 15.772 -5.025 1.00 51.54 H new ATOM 0 HB2 GLN A 17 -4.880 14.216 -7.221 1.00 52.43 H new ATOM 0 HB3 GLN A 17 -6.299 15.232 -7.061 1.00 52.43 H new ATOM 0 HG2 GLN A 17 -5.221 17.047 -7.839 1.00 25.24 H new ATOM 0 HG3 GLN A 17 -3.850 16.794 -6.777 1.00 25.24 H new ATOM 0 HE21 GLN A 17 -2.043 16.838 -7.974 1.00 25.33 H new ATOM 0 HE22 GLN A 17 -1.804 15.962 -9.490 1.00 25.33 H new ATOM 294 N TYR A 18 -7.226 14.848 -4.218 1.00 71.32 N ATOM 295 CA TYR A 18 -8.463 15.269 -3.572 1.00 54.43 C ATOM 296 C TYR A 18 -8.324 15.236 -2.053 1.00 71.34 C ATOM 297 O TYR A 18 -8.987 15.990 -1.342 1.00 72.51 O ATOM 298 CB TYR A 18 -9.623 14.373 -4.009 1.00 62.53 C ATOM 299 CG TYR A 18 -9.891 14.411 -5.497 1.00 1.11 C ATOM 300 CD1 TYR A 18 -9.053 13.755 -6.391 1.00 11.43 C ATOM 301 CD2 TYR A 18 -10.981 15.104 -6.009 1.00 30.23 C ATOM 302 CE1 TYR A 18 -9.293 13.788 -7.751 1.00 15.33 C ATOM 303 CE2 TYR A 18 -11.230 15.141 -7.367 1.00 30.10 C ATOM 304 CZ TYR A 18 -10.383 14.482 -8.234 1.00 34.01 C ATOM 305 OH TYR A 18 -10.627 14.518 -9.588 1.00 32.23 O ATOM 0 H TYR A 18 -7.124 13.838 -4.315 1.00 71.32 H new ATOM 0 HA TYR A 18 -8.670 16.295 -3.877 1.00 54.43 H new ATOM 0 HB2 TYR A 18 -9.409 13.346 -3.713 1.00 62.53 H new ATOM 0 HB3 TYR A 18 -10.525 14.676 -3.478 1.00 62.53 H new ATOM 0 HD1 TYR A 18 -8.199 13.210 -6.016 1.00 11.43 H new ATOM 0 HD2 TYR A 18 -11.645 15.623 -5.333 1.00 30.23 H new ATOM 0 HE1 TYR A 18 -8.631 13.274 -8.432 1.00 15.33 H new ATOM 0 HE2 TYR A 18 -12.083 15.683 -7.748 1.00 30.10 H new ATOM 0 HH TYR A 18 -11.433 15.048 -9.761 1.00 32.23 H new ATOM 315 N GLU A 19 -7.456 14.356 -1.565 1.00 23.42 N ATOM 316 CA GLU A 19 -7.229 14.223 -0.130 1.00 61.05 C ATOM 317 C GLU A 19 -6.433 15.409 0.406 1.00 25.24 C ATOM 318 O GLU A 19 -6.679 15.884 1.515 1.00 25.15 O ATOM 319 CB GLU A 19 -6.489 12.918 0.173 1.00 51.41 C ATOM 320 CG GLU A 19 -7.253 11.674 -0.246 1.00 72.31 C ATOM 321 CD GLU A 19 -8.434 11.382 0.659 1.00 54.10 C ATOM 322 OE1 GLU A 19 -8.224 10.777 1.731 1.00 12.33 O ATOM 323 OE2 GLU A 19 -9.568 11.758 0.295 1.00 33.13 O ATOM 0 H GLU A 19 -6.899 13.725 -2.141 1.00 23.42 H new ATOM 0 HA GLU A 19 -8.199 14.205 0.366 1.00 61.05 H new ATOM 0 HB2 GLU A 19 -5.525 12.930 -0.335 1.00 51.41 H new ATOM 0 HB3 GLU A 19 -6.285 12.866 1.242 1.00 51.41 H new ATOM 0 HG2 GLU A 19 -7.606 11.797 -1.270 1.00 72.31 H new ATOM 0 HG3 GLU A 19 -6.577 10.819 -0.242 1.00 72.31 H new ATOM 330 N ILE A 20 -5.478 15.881 -0.388 1.00 24.31 N ATOM 331 CA ILE A 20 -4.646 17.011 0.007 1.00 65.43 C ATOM 332 C ILE A 20 -5.500 18.206 0.415 1.00 24.04 C ATOM 333 O ILE A 20 -5.117 18.986 1.286 1.00 3.53 O ATOM 334 CB ILE A 20 -3.698 17.436 -1.130 1.00 64.12 C ATOM 335 CG1 ILE A 20 -2.805 16.264 -1.544 1.00 40.35 C ATOM 336 CG2 ILE A 20 -2.853 18.626 -0.699 1.00 32.54 C ATOM 337 CD1 ILE A 20 -2.567 16.184 -3.036 1.00 72.21 C ATOM 0 H ILE A 20 -5.261 15.499 -1.308 1.00 24.31 H new ATOM 0 HA ILE A 20 -4.053 16.683 0.861 1.00 65.43 H new ATOM 0 HB ILE A 20 -4.297 17.734 -1.990 1.00 64.12 H new ATOM 0 HG12 ILE A 20 -1.845 16.352 -1.035 1.00 40.35 H new ATOM 0 HG13 ILE A 20 -3.261 15.333 -1.206 1.00 40.35 H new ATOM 0 HG21 ILE A 20 -2.188 18.914 -1.513 1.00 32.54 H new ATOM 0 HG22 ILE A 20 -3.505 19.463 -0.449 1.00 32.54 H new ATOM 0 HG23 ILE A 20 -2.260 18.354 0.174 1.00 32.54 H new ATOM 0 HD11 ILE A 20 -1.926 15.330 -3.257 1.00 72.21 H new ATOM 0 HD12 ILE A 20 -3.520 16.065 -3.551 1.00 72.21 H new ATOM 0 HD13 ILE A 20 -2.083 17.099 -3.377 1.00 72.21 H new ATOM 349 N ALA A 21 -6.660 18.342 -0.219 1.00 23.34 N ATOM 350 CA ALA A 21 -7.570 19.440 0.082 1.00 74.55 C ATOM 351 C ALA A 21 -7.839 19.536 1.579 1.00 32.14 C ATOM 352 O ALA A 21 -7.815 20.624 2.155 1.00 62.20 O ATOM 353 CB ALA A 21 -8.876 19.266 -0.681 1.00 23.12 C ATOM 0 H ALA A 21 -6.992 17.706 -0.944 1.00 23.34 H new ATOM 0 HA ALA A 21 -7.097 20.369 -0.235 1.00 74.55 H new ATOM 0 HB1 ALA A 21 -9.547 20.093 -0.447 1.00 23.12 H new ATOM 0 HB2 ALA A 21 -8.673 19.255 -1.752 1.00 23.12 H new ATOM 0 HB3 ALA A 21 -9.344 18.326 -0.391 1.00 23.12 H new ATOM 359 N TRP A 22 -8.096 18.393 2.204 1.00 22.52 N ATOM 360 CA TRP A 22 -8.370 18.349 3.636 1.00 11.01 C ATOM 361 C TRP A 22 -7.280 19.070 4.421 1.00 30.13 C ATOM 362 O TRP A 22 -7.568 19.837 5.341 1.00 64.15 O ATOM 363 CB TRP A 22 -8.484 16.899 4.111 1.00 41.44 C ATOM 364 CG TRP A 22 -8.682 16.773 5.591 1.00 64.31 C ATOM 365 CD1 TRP A 22 -7.713 16.810 6.553 1.00 33.22 C ATOM 366 CD2 TRP A 22 -9.925 16.587 6.277 1.00 64.44 C ATOM 367 NE1 TRP A 22 -8.280 16.658 7.796 1.00 64.00 N ATOM 368 CE2 TRP A 22 -9.635 16.520 7.654 1.00 41.15 C ATOM 369 CE3 TRP A 22 -11.254 16.472 5.862 1.00 71.22 C ATOM 370 CZ2 TRP A 22 -10.626 16.343 8.615 1.00 75.23 C ATOM 371 CZ3 TRP A 22 -12.237 16.296 6.817 1.00 20.50 C ATOM 372 CH2 TRP A 22 -11.919 16.233 8.180 1.00 15.24 C ATOM 0 H TRP A 22 -8.120 17.484 1.742 1.00 22.52 H new ATOM 0 HA TRP A 22 -9.317 18.857 3.815 1.00 11.01 H new ATOM 0 HB2 TRP A 22 -9.318 16.421 3.598 1.00 41.44 H new ATOM 0 HB3 TRP A 22 -7.582 16.358 3.825 1.00 41.44 H new ATOM 0 HD1 TRP A 22 -6.657 16.940 6.365 1.00 33.22 H new ATOM 0 HE1 TRP A 22 -7.773 16.649 8.681 1.00 64.00 H new ATOM 0 HE3 TRP A 22 -11.509 16.520 4.814 1.00 71.22 H new ATOM 0 HZ2 TRP A 22 -10.383 16.294 9.666 1.00 75.23 H new ATOM 0 HZ3 TRP A 22 -13.268 16.205 6.508 1.00 20.50 H new ATOM 0 HH2 TRP A 22 -12.710 16.095 8.902 1.00 15.24 H new ATOM 383 N PHE A 23 -6.028 18.819 4.054 1.00 42.34 N ATOM 384 CA PHE A 23 -4.894 19.445 4.725 1.00 72.41 C ATOM 385 C PHE A 23 -4.735 20.897 4.285 1.00 70.12 C ATOM 386 O PHE A 23 -4.255 21.739 5.044 1.00 50.11 O ATOM 387 CB PHE A 23 -3.609 18.667 4.432 1.00 11.44 C ATOM 388 CG PHE A 23 -2.358 19.458 4.691 1.00 35.01 C ATOM 389 CD1 PHE A 23 -1.678 20.064 3.647 1.00 25.44 C ATOM 390 CD2 PHE A 23 -1.863 19.595 5.978 1.00 55.00 C ATOM 391 CE1 PHE A 23 -0.527 20.792 3.882 1.00 5.10 C ATOM 392 CE2 PHE A 23 -0.713 20.323 6.219 1.00 74.43 C ATOM 393 CZ PHE A 23 -0.043 20.921 5.169 1.00 34.24 C ATOM 0 H PHE A 23 -5.773 18.187 3.296 1.00 42.34 H new ATOM 0 HA PHE A 23 -5.084 19.429 5.798 1.00 72.41 H new ATOM 0 HB2 PHE A 23 -3.592 17.765 5.044 1.00 11.44 H new ATOM 0 HB3 PHE A 23 -3.617 18.346 3.390 1.00 11.44 H new ATOM 0 HD1 PHE A 23 -2.052 19.966 2.638 1.00 25.44 H new ATOM 0 HD2 PHE A 23 -2.382 19.128 6.802 1.00 55.00 H new ATOM 0 HE1 PHE A 23 -0.006 21.260 3.060 1.00 5.10 H new ATOM 0 HE2 PHE A 23 -0.339 20.424 7.227 1.00 74.43 H new ATOM 0 HZ PHE A 23 0.857 21.488 5.354 1.00 34.24 H new ATOM 403 N LYS A 24 -5.141 21.183 3.052 1.00 1.24 N ATOM 404 CA LYS A 24 -5.045 22.533 2.509 1.00 70.21 C ATOM 405 C LYS A 24 -5.885 23.509 3.326 1.00 54.24 C ATOM 406 O LYS A 24 -5.564 24.693 3.417 1.00 2.13 O ATOM 407 CB LYS A 24 -5.500 22.550 1.048 1.00 72.21 C ATOM 408 CG LYS A 24 -5.415 23.921 0.400 1.00 14.24 C ATOM 409 CD LYS A 24 -4.069 24.139 -0.270 1.00 53.00 C ATOM 410 CE LYS A 24 -3.841 25.606 -0.599 1.00 14.51 C ATOM 411 NZ LYS A 24 -4.701 26.062 -1.726 1.00 52.30 N ATOM 0 H LYS A 24 -5.540 20.498 2.410 1.00 1.24 H new ATOM 0 HA LYS A 24 -4.002 22.846 2.562 1.00 70.21 H new ATOM 0 HB2 LYS A 24 -4.890 21.850 0.478 1.00 72.21 H new ATOM 0 HB3 LYS A 24 -6.529 22.194 0.993 1.00 72.21 H new ATOM 0 HG2 LYS A 24 -6.211 24.026 -0.338 1.00 14.24 H new ATOM 0 HG3 LYS A 24 -5.576 24.691 1.154 1.00 14.24 H new ATOM 0 HD2 LYS A 24 -3.274 23.784 0.385 1.00 53.00 H new ATOM 0 HD3 LYS A 24 -4.016 23.548 -1.184 1.00 53.00 H new ATOM 0 HE2 LYS A 24 -4.047 26.212 0.283 1.00 14.51 H new ATOM 0 HE3 LYS A 24 -2.793 25.762 -0.856 1.00 14.51 H new ATOM 0 HZ1 LYS A 24 -4.657 27.098 -1.799 1.00 52.30 H new ATOM 0 HZ2 LYS A 24 -4.364 25.638 -2.614 1.00 52.30 H new ATOM 0 HZ3 LYS A 24 -5.684 25.769 -1.553 1.00 52.30 H new ATOM 425 N ASN A 25 -6.962 23.004 3.918 1.00 34.02 N ATOM 426 CA ASN A 25 -7.848 23.832 4.728 1.00 13.14 C ATOM 427 C ASN A 25 -7.262 24.057 6.119 1.00 72.40 C ATOM 428 O ASN A 25 -7.747 24.893 6.882 1.00 61.32 O ATOM 429 CB ASN A 25 -9.227 23.179 4.843 1.00 13.32 C ATOM 430 CG ASN A 25 -9.982 23.188 3.528 1.00 72.31 C ATOM 431 OD1 ASN A 25 -10.428 24.237 3.062 1.00 64.53 O ATOM 432 ND2 ASN A 25 -10.130 22.015 2.923 1.00 23.21 N ATOM 0 H ASN A 25 -7.242 22.026 3.852 1.00 34.02 H new ATOM 0 HA ASN A 25 -7.951 24.799 4.236 1.00 13.14 H new ATOM 0 HB2 ASN A 25 -9.112 22.151 5.186 1.00 13.32 H new ATOM 0 HB3 ASN A 25 -9.812 23.703 5.599 1.00 13.32 H new ATOM 0 HD21 ASN A 25 -10.630 21.958 2.036 1.00 23.21 H new ATOM 0 HD22 ASN A 25 -9.744 21.171 3.346 1.00 23.21 H new ATOM 439 N LYS A 26 -6.216 23.305 6.442 1.00 23.43 N ATOM 440 CA LYS A 26 -5.561 23.421 7.740 1.00 43.32 C ATOM 441 C LYS A 26 -4.385 24.391 7.671 1.00 70.35 C ATOM 442 O LYS A 26 -4.062 25.061 8.651 1.00 1.45 O ATOM 443 CB LYS A 26 -5.077 22.049 8.215 1.00 1.42 C ATOM 444 CG LYS A 26 -6.102 20.945 8.028 1.00 72.50 C ATOM 445 CD LYS A 26 -7.322 21.161 8.907 1.00 15.40 C ATOM 446 CE LYS A 26 -8.514 20.354 8.415 1.00 12.22 C ATOM 447 NZ LYS A 26 -9.545 20.184 9.477 1.00 63.14 N ATOM 0 H LYS A 26 -5.803 22.608 5.822 1.00 23.43 H new ATOM 0 HA LYS A 26 -6.289 23.809 8.453 1.00 43.32 H new ATOM 0 HB2 LYS A 26 -4.169 21.786 7.673 1.00 1.42 H new ATOM 0 HB3 LYS A 26 -4.811 22.112 9.270 1.00 1.42 H new ATOM 0 HG2 LYS A 26 -6.408 20.905 6.983 1.00 72.50 H new ATOM 0 HG3 LYS A 26 -5.648 19.982 8.264 1.00 72.50 H new ATOM 0 HD2 LYS A 26 -7.087 20.877 9.933 1.00 15.40 H new ATOM 0 HD3 LYS A 26 -7.579 22.220 8.920 1.00 15.40 H new ATOM 0 HE2 LYS A 26 -8.959 20.852 7.553 1.00 12.22 H new ATOM 0 HE3 LYS A 26 -8.175 19.374 8.078 1.00 12.22 H new ATOM 0 HZ1 LYS A 26 -10.341 19.629 9.103 1.00 63.14 H new ATOM 0 HZ2 LYS A 26 -9.128 19.687 10.289 1.00 63.14 H new ATOM 0 HZ3 LYS A 26 -9.887 21.118 9.781 1.00 63.14 H new ATOM 461 N HIS A 27 -3.749 24.461 6.505 1.00 34.32 N ATOM 462 CA HIS A 27 -2.610 25.350 6.308 1.00 55.42 C ATOM 463 C HIS A 27 -2.665 26.006 4.931 1.00 15.23 C ATOM 464 O HIS A 27 -2.477 27.215 4.801 1.00 74.14 O ATOM 465 CB HIS A 27 -1.300 24.579 6.466 1.00 71.41 C ATOM 466 CG HIS A 27 -1.191 23.845 7.767 1.00 65.31 C ATOM 467 ND1 HIS A 27 -1.769 22.613 7.987 1.00 34.31 N ATOM 468 CD2 HIS A 27 -0.562 24.175 8.920 1.00 74.05 C ATOM 469 CE1 HIS A 27 -1.504 22.218 9.219 1.00 23.34 C ATOM 470 NE2 HIS A 27 -0.772 23.148 9.806 1.00 32.24 N ATOM 0 H HIS A 27 -4.003 23.913 5.683 1.00 34.32 H new ATOM 0 HA HIS A 27 -2.656 26.132 7.066 1.00 55.42 H new ATOM 0 HB2 HIS A 27 -1.206 23.866 5.647 1.00 71.41 H new ATOM 0 HB3 HIS A 27 -0.466 25.275 6.380 1.00 71.41 H new ATOM 0 HD2 HIS A 27 0.000 25.078 9.107 1.00 74.05 H new ATOM 0 HE1 HIS A 27 -1.830 21.292 9.670 1.00 23.34 H new ATOM 0 HE2 HIS A 27 -0.420 23.109 10.763 1.00 32.24 H new ATOM 478 N GLY A 28 -2.924 25.199 3.906 1.00 0.44 N ATOM 479 CA GLY A 28 -2.998 25.719 2.554 1.00 40.25 C ATOM 480 C GLY A 28 -1.716 25.495 1.776 1.00 54.55 C ATOM 481 O GLY A 28 -1.394 26.259 0.865 1.00 65.41 O ATOM 0 H GLY A 28 -3.084 24.195 3.989 1.00 0.44 H new ATOM 0 HA2 GLY A 28 -3.826 25.242 2.029 1.00 40.25 H new ATOM 0 HA3 GLY A 28 -3.216 26.786 2.590 1.00 40.25 H new ATOM 485 N TYR A 29 -0.983 24.448 2.135 1.00 33.22 N ATOM 486 CA TYR A 29 0.273 24.128 1.467 1.00 54.20 C ATOM 487 C TYR A 29 0.269 22.689 0.960 1.00 4.15 C ATOM 488 O TYR A 29 -0.750 22.001 1.019 1.00 63.42 O ATOM 489 CB TYR A 29 1.450 24.343 2.419 1.00 22.13 C ATOM 490 CG TYR A 29 1.819 25.797 2.607 1.00 25.05 C ATOM 491 CD1 TYR A 29 0.980 26.664 3.296 1.00 34.43 C ATOM 492 CD2 TYR A 29 3.007 26.304 2.096 1.00 43.51 C ATOM 493 CE1 TYR A 29 1.312 27.993 3.470 1.00 4.12 C ATOM 494 CE2 TYR A 29 3.349 27.632 2.266 1.00 11.13 C ATOM 495 CZ TYR A 29 2.498 28.472 2.954 1.00 42.42 C ATOM 496 OH TYR A 29 2.834 29.796 3.124 1.00 22.14 O ATOM 0 H TYR A 29 -1.237 23.806 2.886 1.00 33.22 H new ATOM 0 HA TYR A 29 0.381 24.795 0.611 1.00 54.20 H new ATOM 0 HB2 TYR A 29 1.205 23.911 3.389 1.00 22.13 H new ATOM 0 HB3 TYR A 29 2.317 23.803 2.039 1.00 22.13 H new ATOM 0 HD1 TYR A 29 0.051 26.292 3.703 1.00 34.43 H new ATOM 0 HD2 TYR A 29 3.675 25.649 1.556 1.00 43.51 H new ATOM 0 HE1 TYR A 29 0.647 28.653 4.007 1.00 4.12 H new ATOM 0 HE2 TYR A 29 4.277 28.010 1.863 1.00 11.13 H new ATOM 0 HH TYR A 29 3.701 29.970 2.701 1.00 22.14 H new ATOM 506 N TYR A 30 1.417 22.241 0.464 1.00 3.31 N ATOM 507 CA TYR A 30 1.548 20.885 -0.055 1.00 22.03 C ATOM 508 C TYR A 30 2.952 20.340 0.193 1.00 15.00 C ATOM 509 O TYR A 30 3.140 19.312 0.844 1.00 44.13 O ATOM 510 CB TYR A 30 1.235 20.857 -1.552 1.00 31.44 C ATOM 511 CG TYR A 30 0.137 21.813 -1.959 1.00 34.34 C ATOM 512 CD1 TYR A 30 0.409 23.155 -2.192 1.00 14.33 C ATOM 513 CD2 TYR A 30 -1.173 21.374 -2.109 1.00 51.11 C ATOM 514 CE1 TYR A 30 -0.592 24.033 -2.563 1.00 62.21 C ATOM 515 CE2 TYR A 30 -2.179 22.244 -2.482 1.00 14.05 C ATOM 516 CZ TYR A 30 -1.884 23.572 -2.707 1.00 41.31 C ATOM 517 OH TYR A 30 -2.884 24.442 -3.077 1.00 2.41 O ATOM 0 H TYR A 30 2.270 22.797 0.410 1.00 3.31 H new ATOM 0 HA TYR A 30 0.834 20.251 0.471 1.00 22.03 H new ATOM 0 HB2 TYR A 30 2.140 21.099 -2.109 1.00 31.44 H new ATOM 0 HB3 TYR A 30 0.947 19.845 -1.836 1.00 31.44 H new ATOM 0 HD1 TYR A 30 1.420 23.519 -2.081 1.00 14.33 H new ATOM 0 HD2 TYR A 30 -1.408 20.335 -1.931 1.00 51.11 H new ATOM 0 HE1 TYR A 30 -0.364 25.074 -2.739 1.00 62.21 H new ATOM 0 HE2 TYR A 30 -3.191 21.886 -2.597 1.00 14.05 H new ATOM 0 HH TYR A 30 -3.670 23.933 -3.366 1.00 2.41 H new ATOM 527 N PRO A 31 3.961 21.046 -0.338 1.00 22.42 N ATOM 528 CA PRO A 31 5.366 20.654 -0.188 1.00 33.45 C ATOM 529 C PRO A 31 5.866 20.828 1.242 1.00 23.53 C ATOM 530 O PRO A 31 5.078 21.030 2.166 1.00 75.25 O ATOM 531 CB PRO A 31 6.103 21.606 -1.132 1.00 11.52 C ATOM 532 CG PRO A 31 5.217 22.800 -1.234 1.00 33.42 C ATOM 533 CD PRO A 31 3.810 22.281 -1.125 1.00 75.32 C ATOM 0 HA PRO A 31 5.522 19.600 -0.417 1.00 33.45 H new ATOM 0 HB2 PRO A 31 7.084 21.873 -0.738 1.00 11.52 H new ATOM 0 HB3 PRO A 31 6.265 21.149 -2.108 1.00 11.52 H new ATOM 0 HG2 PRO A 31 5.432 23.515 -0.440 1.00 33.42 H new ATOM 0 HG3 PRO A 31 5.369 23.319 -2.180 1.00 33.42 H new ATOM 0 HD2 PRO A 31 3.155 22.997 -0.628 1.00 75.32 H new ATOM 0 HD3 PRO A 31 3.378 22.082 -2.106 1.00 75.32 H new ATOM 541 N TRP A 32 7.180 20.748 1.418 1.00 62.13 N ATOM 542 CA TRP A 32 7.786 20.897 2.736 1.00 15.23 C ATOM 543 C TRP A 32 7.950 22.370 3.096 1.00 35.45 C ATOM 544 O TRP A 32 8.504 22.703 4.143 1.00 62.00 O ATOM 545 CB TRP A 32 9.143 20.195 2.779 1.00 25.42 C ATOM 546 CG TRP A 32 10.260 21.026 2.224 1.00 62.22 C ATOM 547 CD1 TRP A 32 11.138 21.796 2.931 1.00 2.50 C ATOM 548 CD2 TRP A 32 10.617 21.171 0.845 1.00 74.42 C ATOM 549 NE1 TRP A 32 12.019 22.412 2.075 1.00 61.24 N ATOM 550 CE2 TRP A 32 11.721 22.043 0.789 1.00 11.54 C ATOM 551 CE3 TRP A 32 10.112 20.646 -0.348 1.00 41.53 C ATOM 552 CZ2 TRP A 32 12.326 22.403 -0.412 1.00 73.21 C ATOM 553 CZ3 TRP A 32 10.713 21.004 -1.540 1.00 3.41 C ATOM 554 CH2 TRP A 32 11.811 21.875 -1.565 1.00 30.11 C ATOM 0 H TRP A 32 7.846 20.581 0.664 1.00 62.13 H new ATOM 0 HA TRP A 32 7.123 20.435 3.467 1.00 15.23 H new ATOM 0 HB2 TRP A 32 9.375 19.931 3.811 1.00 25.42 H new ATOM 0 HB3 TRP A 32 9.080 19.263 2.218 1.00 25.42 H new ATOM 0 HD1 TRP A 32 11.140 21.905 4.005 1.00 2.50 H new ATOM 0 HE1 TRP A 32 12.772 23.042 2.352 1.00 61.24 H new ATOM 0 HE3 TRP A 32 9.268 19.973 -0.338 1.00 41.53 H new ATOM 0 HZ2 TRP A 32 13.171 23.075 -0.433 1.00 73.21 H new ATOM 0 HZ3 TRP A 32 10.330 20.606 -2.468 1.00 3.41 H new ATOM 0 HH2 TRP A 32 12.259 22.135 -2.513 1.00 30.11 H new ATOM 565 N GLU A 33 7.463 23.246 2.223 1.00 63.10 N ATOM 566 CA GLU A 33 7.558 24.683 2.451 1.00 53.12 C ATOM 567 C GLU A 33 6.377 25.181 3.279 1.00 55.45 C ATOM 568 O GLU A 33 5.752 26.188 2.944 1.00 54.31 O ATOM 569 CB GLU A 33 7.611 25.431 1.117 1.00 65.10 C ATOM 570 CG GLU A 33 8.588 24.829 0.121 1.00 42.13 C ATOM 571 CD GLU A 33 8.505 25.482 -1.245 1.00 52.23 C ATOM 572 OE1 GLU A 33 9.502 26.106 -1.666 1.00 31.13 O ATOM 573 OE2 GLU A 33 7.444 25.370 -1.893 1.00 55.14 O ATOM 0 H GLU A 33 6.999 22.986 1.352 1.00 63.10 H new ATOM 0 HA GLU A 33 8.476 24.877 3.005 1.00 53.12 H new ATOM 0 HB2 GLU A 33 6.614 25.441 0.675 1.00 65.10 H new ATOM 0 HB3 GLU A 33 7.887 26.469 1.303 1.00 65.10 H new ATOM 0 HG2 GLU A 33 9.603 24.930 0.507 1.00 42.13 H new ATOM 0 HG3 GLU A 33 8.389 23.762 0.022 1.00 42.13 H new ATOM 580 N ILE A 34 6.077 24.469 4.359 1.00 12.24 N ATOM 581 CA ILE A 34 4.972 24.839 5.235 1.00 33.10 C ATOM 582 C ILE A 34 5.461 25.667 6.418 1.00 1.11 C ATOM 583 O ILE A 34 6.447 25.334 7.076 1.00 61.33 O ATOM 584 CB ILE A 34 4.232 23.596 5.764 1.00 24.40 C ATOM 585 CG1 ILE A 34 3.720 22.746 4.599 1.00 12.22 C ATOM 586 CG2 ILE A 34 3.083 24.009 6.671 1.00 22.12 C ATOM 587 CD1 ILE A 34 3.672 21.266 4.906 1.00 34.24 C ATOM 0 H ILE A 34 6.583 23.632 4.649 1.00 12.24 H new ATOM 0 HA ILE A 34 4.283 25.436 4.638 1.00 33.10 H new ATOM 0 HB ILE A 34 4.931 22.996 6.347 1.00 24.40 H new ATOM 0 HG12 ILE A 34 2.721 23.084 4.325 1.00 12.22 H new ATOM 0 HG13 ILE A 34 4.361 22.908 3.732 1.00 12.22 H new ATOM 0 HG21 ILE A 34 2.570 23.119 7.037 1.00 22.12 H new ATOM 0 HG22 ILE A 34 3.473 24.576 7.516 1.00 22.12 H new ATOM 0 HG23 ILE A 34 2.382 24.628 6.111 1.00 22.12 H new ATOM 0 HD11 ILE A 34 3.300 20.726 4.036 1.00 34.24 H new ATOM 0 HD12 ILE A 34 4.674 20.913 5.151 1.00 34.24 H new ATOM 0 HD13 ILE A 34 3.008 21.091 5.753 1.00 34.24 H new ATOM 599 N PRO A 35 4.756 26.773 6.698 1.00 12.13 N ATOM 600 CA PRO A 35 5.098 27.671 7.805 1.00 2.21 C ATOM 601 C PRO A 35 4.834 27.039 9.167 1.00 0.24 C ATOM 602 O PRO A 35 4.540 25.847 9.263 1.00 43.42 O ATOM 603 CB PRO A 35 4.176 28.873 7.585 1.00 31.22 C ATOM 604 CG PRO A 35 3.016 28.326 6.826 1.00 1.34 C ATOM 605 CD PRO A 35 3.569 27.232 5.956 1.00 22.45 C ATOM 0 HA PRO A 35 6.158 27.925 7.811 1.00 2.21 H new ATOM 0 HB2 PRO A 35 3.859 29.308 8.533 1.00 31.22 H new ATOM 0 HB3 PRO A 35 4.680 29.661 7.025 1.00 31.22 H new ATOM 0 HG2 PRO A 35 2.254 27.939 7.503 1.00 1.34 H new ATOM 0 HG3 PRO A 35 2.543 29.102 6.224 1.00 1.34 H new ATOM 0 HD2 PRO A 35 2.847 26.427 5.815 1.00 22.45 H new ATOM 0 HD3 PRO A 35 3.833 27.601 4.965 1.00 22.45 H new ATOM 613 N ARG A 36 4.940 27.845 10.219 1.00 70.00 N ATOM 614 CA ARG A 36 4.713 27.364 11.576 1.00 20.43 C ATOM 615 C ARG A 36 3.486 28.030 12.191 1.00 33.23 C ATOM 616 O ARG A 36 2.950 28.994 11.643 1.00 60.32 O ATOM 617 CB ARG A 36 5.942 27.631 12.447 1.00 10.12 C ATOM 618 CG ARG A 36 6.381 29.086 12.450 1.00 45.11 C ATOM 619 CD ARG A 36 7.407 29.360 11.361 1.00 11.30 C ATOM 620 NE ARG A 36 6.920 30.328 10.381 1.00 34.43 N ATOM 621 CZ ARG A 36 7.570 30.633 9.264 1.00 1.42 C ATOM 622 NH1 ARG A 36 8.728 30.050 8.987 1.00 40.44 N ATOM 623 NH2 ARG A 36 7.062 31.524 8.422 1.00 70.12 N ATOM 0 H ARG A 36 5.182 28.834 10.157 1.00 70.00 H new ATOM 0 HA ARG A 36 4.536 26.289 11.529 1.00 20.43 H new ATOM 0 HB2 ARG A 36 5.726 27.323 13.470 1.00 10.12 H new ATOM 0 HB3 ARG A 36 6.767 27.012 12.096 1.00 10.12 H new ATOM 0 HG2 ARG A 36 5.513 29.729 12.304 1.00 45.11 H new ATOM 0 HG3 ARG A 36 6.805 29.338 13.422 1.00 45.11 H new ATOM 0 HD2 ARG A 36 8.325 29.733 11.814 1.00 11.30 H new ATOM 0 HD3 ARG A 36 7.657 28.427 10.856 1.00 11.30 H new ATOM 0 HE ARG A 36 6.032 30.795 10.565 1.00 34.43 H new ATOM 0 HH11 ARG A 36 9.122 29.365 9.633 1.00 40.44 H new ATOM 0 HH12 ARG A 36 9.225 30.286 8.128 1.00 40.44 H new ATOM 0 HH21 ARG A 36 6.172 31.975 8.633 1.00 70.12 H new ATOM 0 HH22 ARG A 36 7.562 31.758 7.564 1.00 70.12 H new ATOM 637 N CYS A 37 3.046 27.510 13.332 1.00 71.33 N ATOM 638 CA CYS A 37 1.881 28.053 14.021 1.00 52.02 C ATOM 639 C CYS A 37 2.297 29.101 15.048 1.00 35.11 C ATOM 640 O CYS A 37 1.468 29.869 15.536 1.00 41.02 O ATOM 641 CB CYS A 37 1.099 26.932 14.706 1.00 33.41 C ATOM 642 SG CYS A 37 -0.290 26.300 13.735 1.00 23.11 S ATOM 0 H CYS A 37 3.479 26.713 13.799 1.00 71.33 H new ATOM 0 HA CYS A 37 1.241 28.531 13.279 1.00 52.02 H new ATOM 0 HB2 CYS A 37 1.780 26.109 14.924 1.00 33.41 H new ATOM 0 HB3 CYS A 37 0.724 27.297 15.662 1.00 33.41 H new ATOM 0 HG CYS A 37 -0.887 25.354 14.397 1.00 23.11 H new TER 648 CYS A 37