USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 496 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 2 GLN : amide:sc= -7.66! C(o=-12!,f=-14!) USER MOD Set 1.2: A 65 ASN :FLIP amide:sc= -4.53! C(o=-14!,f=-12!) USER MOD Single : A 1 MET CE :methyl -177:sc= -3.31! (180deg=-3.52!) USER MOD Single : A 1 MET N :NH3+ 135:sc= 1.06 (180deg=-1.88!) USER MOD Single : A 4 LYS NZ :NH3+ -114:sc= -1.87! (180deg=-6.49!) USER MOD Single : A 5 THR OG1 : rot 159:sc= -2.35! USER MOD Single : A 7 SER OG : rot -44:sc= 0.153 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.393 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.82! C(o=-3.4!,f=-2.8!) USER MOD Single : A 26 LYS NZ :NH3+ -115:sc= -2.1! (180deg=-5.03!) USER MOD Single : A 28 SER OG : rot -24:sc= -1.88! USER MOD Single : A 30 THR OG1 : rot -45:sc= 0.0218 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.648 USER MOD Single : A 52 SER OG : rot 172:sc= 0.0598 USER MOD Single : A 53 LYS NZ :NH3+ 153:sc= -0.0508 (180deg=-0.647) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 68:sc= 0.968 USER MOD Single : A 63 THR OG1 : rot 180:sc= -2.01! USER MOD Single : A 67 ASN : amide:sc= -5.24! C(o=-5.2!,f=-14!) USER MOD Single : A 68 HIS : no HE2:sc= -2.66! C(o=-2.7!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.468 11.957 -2.018 1.00 0.00 N ATOM 2 CA MET A 1 10.763 11.255 -0.907 1.00 0.00 C ATOM 3 C MET A 1 11.044 9.758 -0.993 1.00 0.00 C ATOM 4 O MET A 1 11.800 9.304 -1.828 1.00 0.00 O ATOM 5 CB MET A 1 9.255 11.484 -1.026 1.00 0.00 C ATOM 6 CG MET A 1 8.836 11.342 -2.486 1.00 0.00 C ATOM 7 SD MET A 1 9.093 12.916 -3.342 1.00 0.00 S ATOM 8 CE MET A 1 9.525 12.232 -4.959 1.00 0.00 C ATOM 0 H1 MET A 1 10.824 12.645 -2.458 1.00 0.00 H new ATOM 0 H2 MET A 1 12.301 12.453 -1.642 1.00 0.00 H new ATOM 0 H3 MET A 1 11.771 11.263 -2.730 1.00 0.00 H new ATOM 0 HA MET A 1 11.119 11.646 0.046 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.717 10.764 -0.410 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.996 12.476 -0.656 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.416 10.555 -2.967 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.788 11.049 -2.548 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.779 13.043 -5.641 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.380 11.564 -4.855 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.676 11.676 -5.357 1.00 0.00 H new ATOM 20 N GLN A 2 10.427 8.988 -0.142 1.00 0.00 N ATOM 21 CA GLN A 2 10.632 7.521 -0.164 1.00 0.00 C ATOM 22 C GLN A 2 9.468 6.862 0.566 1.00 0.00 C ATOM 23 O GLN A 2 9.104 7.251 1.659 1.00 0.00 O ATOM 24 CB GLN A 2 11.953 7.144 0.525 1.00 0.00 C ATOM 25 CG GLN A 2 12.840 8.378 0.663 1.00 0.00 C ATOM 26 CD GLN A 2 14.000 8.069 1.613 1.00 0.00 C ATOM 27 OE1 GLN A 2 14.289 6.921 1.882 1.00 0.00 O ATOM 28 NE2 GLN A 2 14.680 9.053 2.137 1.00 0.00 N ATOM 0 H GLN A 2 9.782 9.321 0.575 1.00 0.00 H new ATOM 0 HA GLN A 2 10.679 7.178 -1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.752 6.719 1.508 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.469 6.378 -0.054 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.224 8.674 -0.313 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.258 9.217 1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.437 10.018 1.911 1.00 0.00 H new ATOM 0 HE22 GLN A 2 15.454 8.857 2.772 1.00 0.00 H new ATOM 37 N CYS A 3 8.878 5.876 -0.031 1.00 0.00 N ATOM 38 CA CYS A 3 7.730 5.188 0.620 1.00 0.00 C ATOM 39 C CYS A 3 7.643 3.753 0.096 1.00 0.00 C ATOM 40 O CYS A 3 7.440 3.521 -1.078 1.00 0.00 O ATOM 41 CB CYS A 3 6.437 5.948 0.307 1.00 0.00 C ATOM 42 SG CYS A 3 6.391 7.463 1.288 1.00 0.00 S ATOM 0 H CYS A 3 9.139 5.511 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 3 7.872 5.165 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.389 6.186 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.571 5.326 0.534 1.00 0.00 H new ATOM 47 N LYS A 4 7.817 2.791 0.959 1.00 0.00 N ATOM 48 CA LYS A 4 7.766 1.367 0.522 1.00 0.00 C ATOM 49 C LYS A 4 6.597 1.150 -0.442 1.00 0.00 C ATOM 50 O LYS A 4 5.604 1.847 -0.402 1.00 0.00 O ATOM 51 CB LYS A 4 7.586 0.470 1.748 1.00 0.00 C ATOM 52 CG LYS A 4 8.958 0.057 2.281 1.00 0.00 C ATOM 53 CD LYS A 4 9.172 0.668 3.666 1.00 0.00 C ATOM 54 CE LYS A 4 10.197 -0.164 4.439 1.00 0.00 C ATOM 55 NZ LYS A 4 10.005 0.046 5.902 1.00 0.00 N ATOM 0 H LYS A 4 7.993 2.931 1.954 1.00 0.00 H new ATOM 0 HA LYS A 4 8.696 1.117 0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.028 0.999 2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.005 -0.414 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.026 -1.029 2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.740 0.391 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.520 1.697 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.228 0.700 4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.083 -1.220 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.208 0.123 4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.836 0.532 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.157 0.627 6.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.887 -0.874 6.372 1.00 0.00 H new ATOM 69 N THR A 5 6.712 0.176 -1.305 1.00 0.00 N ATOM 70 CA THR A 5 5.615 -0.108 -2.274 1.00 0.00 C ATOM 71 C THR A 5 5.735 -1.556 -2.754 1.00 0.00 C ATOM 72 O THR A 5 5.687 -1.836 -3.936 1.00 0.00 O ATOM 73 CB THR A 5 5.727 0.839 -3.474 1.00 0.00 C ATOM 74 OG1 THR A 5 7.049 0.791 -3.993 1.00 0.00 O ATOM 75 CG2 THR A 5 5.400 2.268 -3.035 1.00 0.00 C ATOM 0 H THR A 5 7.523 -0.438 -1.380 1.00 0.00 H new ATOM 0 HA THR A 5 4.651 0.042 -1.789 1.00 0.00 H new ATOM 0 HB THR A 5 5.022 0.530 -4.246 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.047 1.104 -4.922 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.481 2.939 -3.890 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.385 2.304 -2.640 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.102 2.581 -2.262 1.00 0.00 H new ATOM 83 N CYS A 6 5.895 -2.481 -1.845 1.00 0.00 N ATOM 84 CA CYS A 6 6.022 -3.910 -2.248 1.00 0.00 C ATOM 85 C CYS A 6 4.632 -4.494 -2.504 1.00 0.00 C ATOM 86 O CYS A 6 3.693 -3.783 -2.800 1.00 0.00 O ATOM 87 CB CYS A 6 6.701 -4.705 -1.129 1.00 0.00 C ATOM 88 SG CYS A 6 7.932 -3.670 -0.299 1.00 0.00 S ATOM 0 H CYS A 6 5.943 -2.308 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 6 6.622 -3.973 -3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.956 -5.047 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.179 -5.594 -1.541 1.00 0.00 H new ATOM 93 N SER A 7 4.495 -5.787 -2.389 1.00 0.00 N ATOM 94 CA SER A 7 3.165 -6.419 -2.622 1.00 0.00 C ATOM 95 C SER A 7 2.853 -7.395 -1.484 1.00 0.00 C ATOM 96 O SER A 7 1.820 -8.035 -1.472 1.00 0.00 O ATOM 97 CB SER A 7 3.185 -7.174 -3.951 1.00 0.00 C ATOM 98 OG SER A 7 1.849 -7.443 -4.357 1.00 0.00 O ATOM 0 H SER A 7 5.246 -6.433 -2.144 1.00 0.00 H new ATOM 0 HA SER A 7 2.398 -5.645 -2.655 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.696 -6.583 -4.711 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.740 -8.106 -3.845 1.00 0.00 H new ATOM 0 HG SER A 7 1.329 -7.754 -3.587 1.00 0.00 H new ATOM 104 N PHE A 8 3.732 -7.513 -0.526 1.00 0.00 N ATOM 105 CA PHE A 8 3.476 -8.446 0.607 1.00 0.00 C ATOM 106 C PHE A 8 2.915 -7.659 1.794 1.00 0.00 C ATOM 107 O PHE A 8 2.868 -6.445 1.781 1.00 0.00 O ATOM 108 CB PHE A 8 4.783 -9.132 1.015 1.00 0.00 C ATOM 109 CG PHE A 8 4.893 -10.467 0.318 1.00 0.00 C ATOM 110 CD1 PHE A 8 4.052 -11.524 0.689 1.00 0.00 C ATOM 111 CD2 PHE A 8 5.838 -10.649 -0.699 1.00 0.00 C ATOM 112 CE1 PHE A 8 4.156 -12.762 0.044 1.00 0.00 C ATOM 113 CE2 PHE A 8 5.942 -11.887 -1.345 1.00 0.00 C ATOM 114 CZ PHE A 8 5.101 -12.943 -0.973 1.00 0.00 C ATOM 0 H PHE A 8 4.615 -7.004 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 8 2.755 -9.204 0.299 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.633 -8.502 0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.811 -9.271 2.096 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.323 -11.384 1.473 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.487 -9.834 -0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 8 3.508 -13.577 0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.671 -12.027 -2.130 1.00 0.00 H new ATOM 0 HZ PHE A 8 5.181 -13.898 -1.471 1.00 0.00 H new ATOM 124 N TYR A 9 2.488 -8.342 2.820 1.00 0.00 N ATOM 125 CA TYR A 9 1.927 -7.640 4.010 1.00 0.00 C ATOM 126 C TYR A 9 3.007 -6.760 4.647 1.00 0.00 C ATOM 127 O TYR A 9 2.725 -5.927 5.485 1.00 0.00 O ATOM 128 CB TYR A 9 1.440 -8.689 5.023 1.00 0.00 C ATOM 129 CG TYR A 9 1.406 -8.101 6.418 1.00 0.00 C ATOM 130 CD1 TYR A 9 0.468 -7.113 6.738 1.00 0.00 C ATOM 131 CD2 TYR A 9 2.315 -8.542 7.386 1.00 0.00 C ATOM 132 CE1 TYR A 9 0.438 -6.567 8.026 1.00 0.00 C ATOM 133 CE2 TYR A 9 2.286 -7.997 8.675 1.00 0.00 C ATOM 134 CZ TYR A 9 1.347 -7.008 8.995 1.00 0.00 C ATOM 135 OH TYR A 9 1.317 -6.469 10.266 1.00 0.00 O ATOM 0 H TYR A 9 2.503 -9.360 2.886 1.00 0.00 H new ATOM 0 HA TYR A 9 1.092 -7.008 3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.446 -9.038 4.745 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.100 -9.556 5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.233 -6.772 5.991 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.040 -9.304 7.138 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.287 -5.805 8.273 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.987 -8.339 9.422 1.00 0.00 H new ATOM 0 HH TYR A 9 2.013 -6.886 10.815 1.00 0.00 H new ATOM 145 N THR A 10 4.239 -6.943 4.269 1.00 0.00 N ATOM 146 CA THR A 10 5.325 -6.124 4.871 1.00 0.00 C ATOM 147 C THR A 10 6.474 -5.979 3.876 1.00 0.00 C ATOM 148 O THR A 10 6.534 -6.666 2.876 1.00 0.00 O ATOM 149 CB THR A 10 5.832 -6.822 6.132 1.00 0.00 C ATOM 150 OG1 THR A 10 7.124 -6.329 6.459 1.00 0.00 O ATOM 151 CG2 THR A 10 5.904 -8.328 5.879 1.00 0.00 C ATOM 0 H THR A 10 4.541 -7.623 3.571 1.00 0.00 H new ATOM 0 HA THR A 10 4.941 -5.135 5.121 1.00 0.00 H new ATOM 0 HB THR A 10 5.152 -6.625 6.961 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.449 -6.775 7.269 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.265 -8.831 6.776 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.912 -8.703 5.628 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.586 -8.526 5.052 1.00 0.00 H new ATOM 159 N CYS A 11 7.392 -5.094 4.148 1.00 0.00 N ATOM 160 CA CYS A 11 8.543 -4.906 3.223 1.00 0.00 C ATOM 161 C CYS A 11 9.852 -5.119 3.995 1.00 0.00 C ATOM 162 O CYS A 11 10.127 -4.406 4.939 1.00 0.00 O ATOM 163 CB CYS A 11 8.516 -3.485 2.657 1.00 0.00 C ATOM 164 SG CYS A 11 7.124 -3.312 1.517 1.00 0.00 S ATOM 0 H CYS A 11 7.394 -4.492 4.972 1.00 0.00 H new ATOM 0 HA CYS A 11 8.476 -5.625 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.427 -2.762 3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.451 -3.271 2.140 1.00 0.00 H new ATOM 169 N PRO A 12 10.626 -6.085 3.568 1.00 0.00 N ATOM 170 CA PRO A 12 11.916 -6.397 4.203 1.00 0.00 C ATOM 171 C PRO A 12 12.957 -5.363 3.775 1.00 0.00 C ATOM 172 O PRO A 12 13.970 -5.175 4.422 1.00 0.00 O ATOM 173 CB PRO A 12 12.259 -7.788 3.665 1.00 0.00 C ATOM 174 CG PRO A 12 11.460 -7.954 2.351 1.00 0.00 C ATOM 175 CD PRO A 12 10.294 -6.949 2.417 1.00 0.00 C ATOM 0 HA PRO A 12 11.887 -6.376 5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 12 13.330 -7.882 3.484 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.989 -8.561 4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.092 -7.758 1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 12 11.088 -8.974 2.250 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.213 -6.372 1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.339 -7.455 2.561 1.00 0.00 H new ATOM 183 N ASN A 13 12.703 -4.684 2.691 1.00 0.00 N ATOM 184 CA ASN A 13 13.660 -3.648 2.212 1.00 0.00 C ATOM 185 C ASN A 13 12.932 -2.306 2.112 1.00 0.00 C ATOM 186 O ASN A 13 11.732 -2.227 2.290 1.00 0.00 O ATOM 187 CB ASN A 13 14.199 -4.044 0.836 1.00 0.00 C ATOM 188 CG ASN A 13 15.035 -5.319 0.961 1.00 0.00 C ATOM 189 OD1 ASN A 13 16.086 -5.312 1.570 1.00 0.00 O ATOM 190 ND2 ASN A 13 14.610 -6.420 0.405 1.00 0.00 N ATOM 0 H ASN A 13 11.870 -4.803 2.114 1.00 0.00 H new ATOM 0 HA ASN A 13 14.492 -3.564 2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 13 13.373 -4.205 0.143 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.807 -3.237 0.426 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.160 -7.275 0.482 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.727 -6.425 -0.106 1.00 0.00 H new ATOM 197 N SER A 14 13.643 -1.249 1.831 1.00 0.00 N ATOM 198 CA SER A 14 12.983 0.084 1.724 1.00 0.00 C ATOM 199 C SER A 14 12.682 0.387 0.254 1.00 0.00 C ATOM 200 O SER A 14 13.388 -0.045 -0.635 1.00 0.00 O ATOM 201 CB SER A 14 13.914 1.159 2.286 1.00 0.00 C ATOM 202 OG SER A 14 14.944 0.539 3.045 1.00 0.00 O ATOM 0 H SER A 14 14.650 -1.250 1.671 1.00 0.00 H new ATOM 0 HA SER A 14 12.052 0.076 2.291 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.346 1.743 1.473 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.352 1.852 2.912 1.00 0.00 H new ATOM 0 HG SER A 14 15.543 1.226 3.405 1.00 0.00 H new ATOM 208 N GLU A 15 11.642 1.131 -0.009 1.00 0.00 N ATOM 209 CA GLU A 15 11.305 1.460 -1.422 1.00 0.00 C ATOM 210 C GLU A 15 11.080 2.966 -1.562 1.00 0.00 C ATOM 211 O GLU A 15 10.093 3.507 -1.103 1.00 0.00 O ATOM 212 CB GLU A 15 10.040 0.713 -1.842 1.00 0.00 C ATOM 213 CG GLU A 15 10.209 0.208 -3.274 1.00 0.00 C ATOM 214 CD GLU A 15 9.637 1.238 -4.249 1.00 0.00 C ATOM 215 OE1 GLU A 15 9.509 2.386 -3.857 1.00 0.00 O ATOM 216 OE2 GLU A 15 9.337 0.861 -5.370 1.00 0.00 O ATOM 0 H GLU A 15 11.013 1.524 0.692 1.00 0.00 H new ATOM 0 HA GLU A 15 12.131 1.156 -2.065 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.856 -0.123 -1.168 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.175 1.372 -1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.264 0.036 -3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.699 -0.747 -3.397 1.00 0.00 H new ATOM 223 N THR A 16 11.994 3.642 -2.195 1.00 0.00 N ATOM 224 CA THR A 16 11.859 5.114 -2.376 1.00 0.00 C ATOM 225 C THR A 16 10.824 5.415 -3.466 1.00 0.00 C ATOM 226 O THR A 16 10.371 4.535 -4.170 1.00 0.00 O ATOM 227 CB THR A 16 13.215 5.695 -2.788 1.00 0.00 C ATOM 228 OG1 THR A 16 14.237 5.125 -1.982 1.00 0.00 O ATOM 229 CG2 THR A 16 13.202 7.210 -2.599 1.00 0.00 C ATOM 0 H THR A 16 12.837 3.235 -2.599 1.00 0.00 H new ATOM 0 HA THR A 16 11.531 5.564 -1.439 1.00 0.00 H new ATOM 0 HB THR A 16 13.406 5.464 -3.836 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.106 5.494 -2.245 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.168 7.622 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 16 12.418 7.647 -3.217 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.011 7.444 -1.552 1.00 0.00 H new ATOM 237 N CYS A 17 10.457 6.659 -3.607 1.00 0.00 N ATOM 238 CA CYS A 17 9.459 7.045 -4.646 1.00 0.00 C ATOM 239 C CYS A 17 10.187 7.769 -5.780 1.00 0.00 C ATOM 240 O CYS A 17 11.312 8.199 -5.613 1.00 0.00 O ATOM 241 CB CYS A 17 8.415 7.973 -4.013 1.00 0.00 C ATOM 242 SG CYS A 17 7.378 7.022 -2.873 1.00 0.00 S ATOM 0 H CYS A 17 10.809 7.432 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 17 8.959 6.162 -5.043 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.910 8.785 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.799 8.428 -4.789 1.00 0.00 H new ATOM 247 N PRO A 18 9.532 7.873 -6.905 1.00 0.00 N ATOM 248 CA PRO A 18 10.107 8.532 -8.089 1.00 0.00 C ATOM 249 C PRO A 18 10.113 10.053 -7.911 1.00 0.00 C ATOM 250 O PRO A 18 9.660 10.573 -6.912 1.00 0.00 O ATOM 251 CB PRO A 18 9.179 8.100 -9.227 1.00 0.00 C ATOM 252 CG PRO A 18 7.842 7.689 -8.571 1.00 0.00 C ATOM 253 CD PRO A 18 8.161 7.353 -7.104 1.00 0.00 C ATOM 0 HA PRO A 18 11.145 8.257 -8.274 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.029 8.915 -9.936 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.610 7.268 -9.784 1.00 0.00 H new ATOM 0 HG2 PRO A 18 7.114 8.498 -8.634 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.408 6.829 -9.081 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.453 7.826 -6.424 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.111 6.280 -6.921 1.00 0.00 H new ATOM 261 N ASP A 19 10.637 10.769 -8.870 1.00 0.00 N ATOM 262 CA ASP A 19 10.689 12.256 -8.751 1.00 0.00 C ATOM 263 C ASP A 19 9.366 12.867 -9.213 1.00 0.00 C ATOM 264 O ASP A 19 9.338 13.860 -9.911 1.00 0.00 O ATOM 265 CB ASP A 19 11.816 12.794 -9.622 1.00 0.00 C ATOM 266 CG ASP A 19 13.154 12.596 -8.907 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.145 12.052 -7.815 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.165 12.993 -9.464 1.00 0.00 O ATOM 0 H ASP A 19 11.031 10.389 -9.731 1.00 0.00 H new ATOM 0 HA ASP A 19 10.864 12.522 -7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.825 12.278 -10.582 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.656 13.852 -9.830 1.00 0.00 H new ATOM 273 N GLY A 20 8.275 12.284 -8.821 1.00 0.00 N ATOM 274 CA GLY A 20 6.948 12.828 -9.224 1.00 0.00 C ATOM 275 C GLY A 20 5.951 12.614 -8.086 1.00 0.00 C ATOM 276 O GLY A 20 5.119 13.454 -7.808 1.00 0.00 O ATOM 0 H GLY A 20 8.241 11.449 -8.236 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.032 13.890 -9.455 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.598 12.331 -10.129 1.00 0.00 H new ATOM 280 N LYS A 21 6.030 11.493 -7.424 1.00 0.00 N ATOM 281 CA LYS A 21 5.091 11.221 -6.308 1.00 0.00 C ATOM 282 C LYS A 21 5.556 11.961 -5.066 1.00 0.00 C ATOM 283 O LYS A 21 6.405 12.827 -5.129 1.00 0.00 O ATOM 284 CB LYS A 21 5.057 9.719 -6.019 1.00 0.00 C ATOM 285 CG LYS A 21 3.617 9.236 -5.817 1.00 0.00 C ATOM 286 CD LYS A 21 2.705 9.793 -6.910 1.00 0.00 C ATOM 287 CE LYS A 21 2.149 8.640 -7.747 1.00 0.00 C ATOM 288 NZ LYS A 21 0.993 9.123 -8.553 1.00 0.00 N ATOM 0 H LYS A 21 6.707 10.754 -7.611 1.00 0.00 H new ATOM 0 HA LYS A 21 4.093 11.560 -6.585 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.515 9.175 -6.845 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.646 9.502 -5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.588 8.146 -5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.256 9.552 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.888 10.359 -6.463 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.260 10.483 -7.545 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.925 8.246 -8.404 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.837 7.823 -7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.615 8.339 -9.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.251 9.479 -7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.305 9.889 -9.183 1.00 0.00 H new ATOM 302 N ASN A 22 4.996 11.643 -3.940 1.00 0.00 N ATOM 303 CA ASN A 22 5.411 12.367 -2.703 1.00 0.00 C ATOM 304 C ASN A 22 4.941 11.667 -1.427 1.00 0.00 C ATOM 305 O ASN A 22 5.010 12.243 -0.360 1.00 0.00 O ATOM 306 CB ASN A 22 4.799 13.768 -2.728 1.00 0.00 C ATOM 307 CG ASN A 22 5.767 14.740 -3.403 1.00 0.00 C ATOM 308 OD1 ASN A 22 5.581 15.058 -4.656 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 6.701 15.216 -2.787 1.00 0.00 N flip ATOM 0 H ASN A 22 4.280 10.927 -3.816 1.00 0.00 H new ATOM 0 HA ASN A 22 6.501 12.396 -2.691 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.851 13.752 -3.265 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.584 14.100 -1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.846 14.968 -1.808 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.339 15.864 -3.249 1.00 0.00 H new ATOM 316 N ILE A 23 4.456 10.457 -1.481 1.00 0.00 N ATOM 317 CA ILE A 23 4.007 9.847 -0.200 1.00 0.00 C ATOM 318 C ILE A 23 3.917 8.326 -0.276 1.00 0.00 C ATOM 319 O ILE A 23 4.082 7.710 -1.310 1.00 0.00 O ATOM 320 CB ILE A 23 2.634 10.443 0.178 1.00 0.00 C ATOM 321 CG1 ILE A 23 2.800 11.281 1.439 1.00 0.00 C ATOM 322 CG2 ILE A 23 1.578 9.347 0.443 1.00 0.00 C ATOM 323 CD1 ILE A 23 1.424 11.721 1.923 1.00 0.00 C ATOM 0 H ILE A 23 4.354 9.885 -2.319 1.00 0.00 H new ATOM 0 HA ILE A 23 4.749 10.078 0.564 1.00 0.00 H new ATOM 0 HB ILE A 23 2.285 11.048 -0.659 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.305 10.702 2.213 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.424 12.151 1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.628 9.813 0.705 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.449 8.741 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.910 8.713 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.531 12.322 2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.938 12.314 1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.817 10.842 2.142 1.00 0.00 H new ATOM 335 N CYS A 24 3.618 7.745 0.848 1.00 0.00 N ATOM 336 CA CYS A 24 3.454 6.279 0.943 1.00 0.00 C ATOM 337 C CYS A 24 1.955 5.989 0.949 1.00 0.00 C ATOM 338 O CYS A 24 1.179 6.755 1.487 1.00 0.00 O ATOM 339 CB CYS A 24 4.063 5.774 2.261 1.00 0.00 C ATOM 340 SG CYS A 24 5.291 6.950 2.902 1.00 0.00 S ATOM 0 H CYS A 24 3.477 8.243 1.727 1.00 0.00 H new ATOM 0 HA CYS A 24 3.951 5.784 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.274 5.628 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.532 4.803 2.101 1.00 0.00 H new ATOM 345 N VAL A 25 1.534 4.905 0.359 1.00 0.00 N ATOM 346 CA VAL A 25 0.076 4.592 0.346 1.00 0.00 C ATOM 347 C VAL A 25 -0.121 3.076 0.341 1.00 0.00 C ATOM 348 O VAL A 25 0.700 2.334 -0.161 1.00 0.00 O ATOM 349 CB VAL A 25 -0.570 5.197 -0.900 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.350 6.710 -0.902 1.00 0.00 C ATOM 351 CG2 VAL A 25 0.063 4.588 -2.152 1.00 0.00 C ATOM 0 H VAL A 25 2.131 4.226 -0.112 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.392 5.016 1.235 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.639 4.984 -0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.810 7.143 -1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.802 7.145 -0.010 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.719 6.922 -0.907 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.398 5.020 -3.040 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.132 4.800 -2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.093 3.509 -2.151 1.00 0.00 H new ATOM 361 N LYS A 26 -1.207 2.611 0.900 1.00 0.00 N ATOM 362 CA LYS A 26 -1.454 1.144 0.931 1.00 0.00 C ATOM 363 C LYS A 26 -2.941 0.860 0.703 1.00 0.00 C ATOM 364 O LYS A 26 -3.799 1.649 1.050 1.00 0.00 O ATOM 365 CB LYS A 26 -1.031 0.586 2.292 1.00 0.00 C ATOM 366 CG LYS A 26 0.363 -0.030 2.175 1.00 0.00 C ATOM 367 CD LYS A 26 1.199 0.349 3.398 1.00 0.00 C ATOM 368 CE LYS A 26 1.990 -0.873 3.871 1.00 0.00 C ATOM 369 NZ LYS A 26 2.696 -0.550 5.141 1.00 0.00 N ATOM 0 H LYS A 26 -1.930 3.184 1.335 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.874 0.666 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.029 1.380 3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.746 -0.165 2.628 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.286 -1.114 2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.851 0.321 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.880 1.163 3.149 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.552 0.709 4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.318 -1.718 4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.710 -1.170 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.724 -0.580 4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.422 0.402 5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.436 -1.246 5.869 1.00 0.00 H new ATOM 383 N ARG A 27 -3.243 -0.272 0.126 1.00 0.00 N ATOM 384 CA ARG A 27 -4.663 -0.646 -0.134 1.00 0.00 C ATOM 385 C ARG A 27 -4.976 -1.917 0.643 1.00 0.00 C ATOM 386 O ARG A 27 -4.275 -2.899 0.538 1.00 0.00 O ATOM 387 CB ARG A 27 -4.852 -0.904 -1.630 1.00 0.00 C ATOM 388 CG ARG A 27 -4.832 0.427 -2.384 1.00 0.00 C ATOM 389 CD ARG A 27 -3.397 0.760 -2.795 1.00 0.00 C ATOM 390 NE ARG A 27 -3.418 1.652 -3.987 1.00 0.00 N ATOM 391 CZ ARG A 27 -2.676 1.374 -5.021 1.00 0.00 C ATOM 392 NH1 ARG A 27 -2.904 0.295 -5.718 1.00 0.00 N ATOM 393 NH2 ARG A 27 -1.703 2.175 -5.359 1.00 0.00 N ATOM 0 H ARG A 27 -2.557 -0.962 -0.180 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.329 0.158 0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.061 -1.556 -2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.797 -1.419 -1.805 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.469 0.367 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.234 1.220 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.875 1.247 -1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.850 -0.155 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.013 2.480 -3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.664 -0.332 -5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.322 0.078 -6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.524 3.018 -4.814 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.122 1.958 -6.168 1.00 0.00 H new ATOM 407 N SER A 28 -6.013 -1.913 1.430 1.00 0.00 N ATOM 408 CA SER A 28 -6.342 -3.137 2.205 1.00 0.00 C ATOM 409 C SER A 28 -7.834 -3.432 2.068 1.00 0.00 C ATOM 410 O SER A 28 -8.666 -2.780 2.670 1.00 0.00 O ATOM 411 CB SER A 28 -5.976 -2.925 3.676 1.00 0.00 C ATOM 412 OG SER A 28 -7.152 -2.650 4.424 1.00 0.00 O ATOM 0 H SER A 28 -6.642 -1.122 1.569 1.00 0.00 H new ATOM 0 HA SER A 28 -5.774 -3.984 1.820 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.481 -3.813 4.070 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.271 -2.099 3.771 1.00 0.00 H new ATOM 0 HG SER A 28 -7.841 -2.287 3.829 1.00 0.00 H new ATOM 418 N TRP A 29 -8.182 -4.415 1.282 1.00 0.00 N ATOM 419 CA TRP A 29 -9.617 -4.751 1.114 1.00 0.00 C ATOM 420 C TRP A 29 -9.816 -6.247 1.335 1.00 0.00 C ATOM 421 O TRP A 29 -8.870 -6.999 1.425 1.00 0.00 O ATOM 422 CB TRP A 29 -10.114 -4.356 -0.277 1.00 0.00 C ATOM 423 CG TRP A 29 -9.332 -5.036 -1.364 1.00 0.00 C ATOM 424 CD1 TRP A 29 -9.855 -5.924 -2.241 1.00 0.00 C ATOM 425 CD2 TRP A 29 -7.926 -4.887 -1.737 1.00 0.00 C ATOM 426 NE1 TRP A 29 -8.871 -6.330 -3.117 1.00 0.00 N ATOM 427 CE2 TRP A 29 -7.666 -5.722 -2.850 1.00 0.00 C ATOM 428 CE3 TRP A 29 -6.862 -4.125 -1.225 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -6.407 -5.792 -3.437 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -5.589 -4.193 -1.814 1.00 0.00 C ATOM 431 CH2 TRP A 29 -5.360 -5.024 -2.919 1.00 0.00 C ATOM 0 H TRP A 29 -7.533 -4.996 0.752 1.00 0.00 H new ATOM 0 HA TRP A 29 -10.195 -4.191 1.849 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.169 -4.614 -0.373 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.038 -3.275 -0.397 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -10.881 -6.261 -2.253 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.018 -7.000 -3.872 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.025 -3.482 -0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.239 -6.436 -4.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.780 -3.600 -1.412 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.379 -5.071 -3.368 1.00 0.00 H new ATOM 442 N THR A 30 -11.041 -6.678 1.442 1.00 0.00 N ATOM 443 CA THR A 30 -11.307 -8.122 1.684 1.00 0.00 C ATOM 444 C THR A 30 -11.917 -8.769 0.440 1.00 0.00 C ATOM 445 O THR A 30 -12.234 -9.943 0.431 1.00 0.00 O ATOM 446 CB THR A 30 -12.263 -8.256 2.871 1.00 0.00 C ATOM 447 OG1 THR A 30 -12.126 -9.548 3.447 1.00 0.00 O ATOM 448 CG2 THR A 30 -13.707 -8.051 2.410 1.00 0.00 C ATOM 0 H THR A 30 -11.872 -6.090 1.372 1.00 0.00 H new ATOM 0 HA THR A 30 -10.370 -8.632 1.906 1.00 0.00 H new ATOM 0 HB THR A 30 -12.017 -7.497 3.613 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.103 -10.222 2.736 1.00 0.00 H new ATOM 0 HG21 THR A 30 -14.379 -8.149 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.813 -7.056 1.977 1.00 0.00 H new ATOM 0 HG23 THR A 30 -13.960 -8.802 1.661 1.00 0.00 H new ATOM 456 N ALA A 31 -12.088 -8.017 -0.602 1.00 0.00 N ATOM 457 CA ALA A 31 -12.685 -8.584 -1.844 1.00 0.00 C ATOM 458 C ALA A 31 -11.847 -9.768 -2.318 1.00 0.00 C ATOM 459 O ALA A 31 -10.635 -9.758 -2.238 1.00 0.00 O ATOM 460 CB ALA A 31 -12.688 -7.522 -2.943 1.00 0.00 C ATOM 0 H ALA A 31 -11.841 -7.029 -0.652 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.705 -8.906 -1.633 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -13.125 -7.939 -3.850 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.276 -6.664 -2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -11.665 -7.205 -3.145 1.00 0.00 H new ATOM 466 N VAL A 32 -12.486 -10.788 -2.817 1.00 0.00 N ATOM 467 CA VAL A 32 -11.729 -11.970 -3.301 1.00 0.00 C ATOM 468 C VAL A 32 -11.236 -11.701 -4.722 1.00 0.00 C ATOM 469 O VAL A 32 -11.793 -10.902 -5.448 1.00 0.00 O ATOM 470 CB VAL A 32 -12.636 -13.208 -3.279 1.00 0.00 C ATOM 471 CG1 VAL A 32 -12.141 -14.254 -4.286 1.00 0.00 C ATOM 472 CG2 VAL A 32 -12.611 -13.816 -1.879 1.00 0.00 C ATOM 0 H VAL A 32 -13.500 -10.852 -2.910 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.872 -12.152 -2.652 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.649 -12.910 -3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.796 -15.125 -4.257 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.150 -13.827 -5.289 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.125 -14.555 -4.029 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -13.253 -14.697 -1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -11.591 -14.103 -1.625 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -12.972 -13.083 -1.157 1.00 0.00 H new ATOM 482 N ARG A 33 -10.193 -12.366 -5.114 1.00 0.00 N ATOM 483 CA ARG A 33 -9.648 -12.162 -6.484 1.00 0.00 C ATOM 484 C ARG A 33 -9.540 -13.509 -7.199 1.00 0.00 C ATOM 485 O ARG A 33 -10.461 -13.952 -7.854 1.00 0.00 O ATOM 486 CB ARG A 33 -8.263 -11.519 -6.392 1.00 0.00 C ATOM 487 CG ARG A 33 -8.376 -10.021 -6.683 1.00 0.00 C ATOM 488 CD ARG A 33 -7.467 -9.243 -5.728 1.00 0.00 C ATOM 489 NE ARG A 33 -6.074 -9.241 -6.257 1.00 0.00 N ATOM 490 CZ ARG A 33 -5.063 -9.150 -5.436 1.00 0.00 C ATOM 491 NH1 ARG A 33 -4.846 -10.094 -4.562 1.00 0.00 N ATOM 492 NH2 ARG A 33 -4.270 -8.115 -5.489 1.00 0.00 N ATOM 0 H ARG A 33 -9.690 -13.046 -4.544 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.315 -11.508 -7.045 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.842 -11.677 -5.399 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.584 -11.989 -7.104 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.093 -9.819 -7.716 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.409 -9.694 -6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.827 -8.220 -5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.490 -9.696 -4.737 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.910 -9.311 -7.261 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.466 -10.903 -4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.056 -10.023 -3.920 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.440 -7.377 -6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.480 -8.044 -4.847 1.00 0.00 H new ATOM 506 N GLY A 34 -8.419 -14.167 -7.078 1.00 0.00 N ATOM 507 CA GLY A 34 -8.254 -15.484 -7.753 1.00 0.00 C ATOM 508 C GLY A 34 -8.701 -16.603 -6.811 1.00 0.00 C ATOM 509 O GLY A 34 -9.845 -17.014 -6.820 1.00 0.00 O ATOM 0 H GLY A 34 -7.612 -13.849 -6.541 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.842 -15.510 -8.670 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.212 -15.630 -8.038 1.00 0.00 H new ATOM 513 N ASP A 35 -7.809 -17.099 -5.998 1.00 0.00 N ATOM 514 CA ASP A 35 -8.187 -18.193 -5.059 1.00 0.00 C ATOM 515 C ASP A 35 -7.547 -17.939 -3.693 1.00 0.00 C ATOM 516 O ASP A 35 -6.649 -18.645 -3.277 1.00 0.00 O ATOM 517 CB ASP A 35 -7.695 -19.532 -5.610 1.00 0.00 C ATOM 518 CG ASP A 35 -6.280 -19.369 -6.166 1.00 0.00 C ATOM 519 OD1 ASP A 35 -6.125 -18.651 -7.141 1.00 0.00 O ATOM 520 OD2 ASP A 35 -5.373 -19.965 -5.608 1.00 0.00 O ATOM 0 H ASP A 35 -6.837 -16.795 -5.943 1.00 0.00 H new ATOM 0 HA ASP A 35 -9.271 -18.220 -4.953 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.703 -20.286 -4.823 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.366 -19.883 -6.394 1.00 0.00 H new ATOM 525 N GLY A 36 -8.005 -16.940 -2.989 1.00 0.00 N ATOM 526 CA GLY A 36 -7.431 -16.646 -1.651 1.00 0.00 C ATOM 527 C GLY A 36 -8.385 -15.727 -0.875 1.00 0.00 C ATOM 528 O GLY A 36 -8.459 -14.544 -1.147 1.00 0.00 O ATOM 0 H GLY A 36 -8.754 -16.315 -3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.273 -17.573 -1.100 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.457 -16.169 -1.758 1.00 0.00 H new ATOM 532 N PRO A 37 -9.089 -16.303 0.063 1.00 0.00 N ATOM 533 CA PRO A 37 -10.057 -15.573 0.902 1.00 0.00 C ATOM 534 C PRO A 37 -9.335 -14.815 2.021 1.00 0.00 C ATOM 535 O PRO A 37 -8.935 -15.390 3.013 1.00 0.00 O ATOM 536 CB PRO A 37 -10.934 -16.687 1.482 1.00 0.00 C ATOM 537 CG PRO A 37 -10.091 -17.985 1.418 1.00 0.00 C ATOM 538 CD PRO A 37 -8.986 -17.740 0.374 1.00 0.00 C ATOM 0 HA PRO A 37 -10.627 -14.827 0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.221 -16.461 2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.855 -16.794 0.910 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.660 -18.215 2.392 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.710 -18.836 1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.002 -17.991 0.770 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.137 -18.351 -0.516 1.00 0.00 H new ATOM 546 N LYS A 38 -9.163 -13.530 1.870 1.00 0.00 N ATOM 547 CA LYS A 38 -8.467 -12.743 2.930 1.00 0.00 C ATOM 548 C LYS A 38 -8.394 -11.272 2.515 1.00 0.00 C ATOM 549 O LYS A 38 -8.885 -10.886 1.473 1.00 0.00 O ATOM 550 CB LYS A 38 -7.052 -13.289 3.121 1.00 0.00 C ATOM 551 CG LYS A 38 -6.837 -13.659 4.591 1.00 0.00 C ATOM 552 CD LYS A 38 -5.998 -14.935 4.678 1.00 0.00 C ATOM 553 CE LYS A 38 -4.520 -14.567 4.821 1.00 0.00 C ATOM 554 NZ LYS A 38 -3.775 -15.019 3.612 1.00 0.00 N ATOM 0 H LYS A 38 -9.473 -12.991 1.061 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.021 -12.827 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.901 -14.165 2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -6.319 -12.543 2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.334 -12.844 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.798 -13.808 5.084 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.318 -15.536 5.530 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.147 -15.542 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.413 -13.489 4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.103 -15.034 5.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.770 -14.769 3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.867 -16.050 3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.167 -14.554 2.769 1.00 0.00 H new ATOM 568 N ARG A 39 -7.783 -10.448 3.324 1.00 0.00 N ATOM 569 CA ARG A 39 -7.677 -9.005 2.981 1.00 0.00 C ATOM 570 C ARG A 39 -6.546 -8.800 1.978 1.00 0.00 C ATOM 571 O ARG A 39 -5.393 -8.689 2.343 1.00 0.00 O ATOM 572 CB ARG A 39 -7.385 -8.195 4.244 1.00 0.00 C ATOM 573 CG ARG A 39 -8.008 -6.804 4.113 1.00 0.00 C ATOM 574 CD ARG A 39 -8.092 -6.150 5.492 1.00 0.00 C ATOM 575 NE ARG A 39 -8.906 -7.008 6.397 1.00 0.00 N ATOM 576 CZ ARG A 39 -9.142 -6.624 7.620 1.00 0.00 C ATOM 577 NH1 ARG A 39 -9.381 -5.366 7.872 1.00 0.00 N ATOM 578 NH2 ARG A 39 -9.139 -7.497 8.590 1.00 0.00 N ATOM 0 H ARG A 39 -7.353 -10.715 4.209 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.618 -8.670 2.544 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.790 -8.706 5.118 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.309 -8.110 4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.409 -6.188 3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.003 -6.879 3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.092 -6.014 5.904 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.541 -5.160 5.411 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.279 -7.896 6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.383 -4.685 7.112 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.566 -5.064 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.952 -8.480 8.391 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.324 -7.197 9.547 1.00 0.00 H new ATOM 592 N GLU A 40 -6.864 -8.732 0.717 1.00 0.00 N ATOM 593 CA GLU A 40 -5.792 -8.516 -0.296 1.00 0.00 C ATOM 594 C GLU A 40 -5.256 -7.098 -0.126 1.00 0.00 C ATOM 595 O GLU A 40 -6.014 -6.165 0.023 1.00 0.00 O ATOM 596 CB GLU A 40 -6.348 -8.667 -1.720 1.00 0.00 C ATOM 597 CG GLU A 40 -7.622 -9.517 -1.725 1.00 0.00 C ATOM 598 CD GLU A 40 -7.406 -10.791 -0.901 1.00 0.00 C ATOM 599 OE1 GLU A 40 -6.287 -11.017 -0.471 1.00 0.00 O ATOM 600 OE2 GLU A 40 -8.367 -11.519 -0.716 1.00 0.00 O ATOM 0 H GLU A 40 -7.810 -8.816 0.345 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.005 -9.256 -0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.562 -7.683 -2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.596 -9.128 -2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.453 -8.944 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.891 -9.777 -2.749 1.00 0.00 H new ATOM 607 N ILE A 41 -3.966 -6.910 -0.147 1.00 0.00 N ATOM 608 CA ILE A 41 -3.442 -5.526 0.010 1.00 0.00 C ATOM 609 C ILE A 41 -2.445 -5.210 -1.103 1.00 0.00 C ATOM 610 O ILE A 41 -2.173 -6.023 -1.964 1.00 0.00 O ATOM 611 CB ILE A 41 -2.769 -5.353 1.373 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.559 -6.279 1.480 1.00 0.00 C ATOM 613 CG2 ILE A 41 -3.769 -5.678 2.481 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.386 -5.499 2.078 1.00 0.00 C ATOM 0 H ILE A 41 -3.263 -7.640 -0.264 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.282 -4.834 -0.054 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.434 -4.321 1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.797 -7.139 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.292 -6.665 0.496 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.289 -5.555 3.452 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.623 -5.004 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.110 -6.708 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.483 -6.153 2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.145 -4.653 1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.658 -5.135 3.069 1.00 0.00 H new ATOM 626 N ARG A 42 -1.908 -4.023 -1.091 1.00 0.00 N ATOM 627 CA ARG A 42 -0.935 -3.623 -2.141 1.00 0.00 C ATOM 628 C ARG A 42 -0.279 -2.308 -1.710 1.00 0.00 C ATOM 629 O ARG A 42 -0.692 -1.693 -0.748 1.00 0.00 O ATOM 630 CB ARG A 42 -1.680 -3.440 -3.468 1.00 0.00 C ATOM 631 CG ARG A 42 -0.782 -2.730 -4.482 1.00 0.00 C ATOM 632 CD ARG A 42 -1.465 -2.725 -5.852 1.00 0.00 C ATOM 633 NE ARG A 42 -0.465 -2.395 -6.907 1.00 0.00 N ATOM 634 CZ ARG A 42 -0.769 -2.557 -8.165 1.00 0.00 C ATOM 635 NH1 ARG A 42 -2.012 -2.477 -8.553 1.00 0.00 N ATOM 636 NH2 ARG A 42 0.169 -2.801 -9.038 1.00 0.00 N ATOM 0 H ARG A 42 -2.104 -3.307 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.168 -4.386 -2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.986 -4.410 -3.859 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.589 -2.860 -3.307 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.586 -1.708 -4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.182 -3.234 -4.546 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.911 -3.700 -6.051 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.275 -1.996 -5.863 1.00 0.00 H new ATOM 0 HE ARG A 42 0.456 -2.043 -6.645 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.748 -2.288 -7.872 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.248 -2.604 -9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.141 -2.865 -8.737 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.070 -2.928 -10.021 1.00 0.00 H new ATOM 650 N ARG A 43 0.745 -1.873 -2.391 1.00 0.00 N ATOM 651 CA ARG A 43 1.410 -0.603 -1.979 1.00 0.00 C ATOM 652 C ARG A 43 1.876 0.181 -3.206 1.00 0.00 C ATOM 653 O ARG A 43 1.902 -0.323 -4.312 1.00 0.00 O ATOM 654 CB ARG A 43 2.621 -0.926 -1.101 1.00 0.00 C ATOM 655 CG ARG A 43 2.165 -1.701 0.134 1.00 0.00 C ATOM 656 CD ARG A 43 2.039 -3.186 -0.207 1.00 0.00 C ATOM 657 NE ARG A 43 3.227 -3.918 0.318 1.00 0.00 N ATOM 658 CZ ARG A 43 3.476 -3.933 1.600 1.00 0.00 C ATOM 659 NH1 ARG A 43 2.645 -3.373 2.438 1.00 0.00 N ATOM 660 NH2 ARG A 43 4.560 -4.508 2.045 1.00 0.00 N ATOM 0 H ARG A 43 1.147 -2.335 -3.206 1.00 0.00 H new ATOM 0 HA ARG A 43 0.694 0.002 -1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.346 -1.514 -1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.122 -0.005 -0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.879 -1.564 0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.207 -1.316 0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.126 -3.594 0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.965 -3.317 -1.287 1.00 0.00 H new ATOM 0 HE ARG A 43 3.847 -4.409 -0.326 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.798 -2.922 2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.843 -3.387 3.439 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.211 -4.944 1.392 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.756 -4.521 3.046 1.00 0.00 H new ATOM 674 N GLU A 44 2.247 1.416 -3.007 1.00 0.00 N ATOM 675 CA GLU A 44 2.720 2.257 -4.142 1.00 0.00 C ATOM 676 C GLU A 44 2.923 3.691 -3.644 1.00 0.00 C ATOM 677 O GLU A 44 2.544 4.032 -2.541 1.00 0.00 O ATOM 678 CB GLU A 44 1.674 2.246 -5.259 1.00 0.00 C ATOM 679 CG GLU A 44 2.329 1.790 -6.565 1.00 0.00 C ATOM 680 CD GLU A 44 1.253 1.588 -7.633 1.00 0.00 C ATOM 681 OE1 GLU A 44 0.300 2.349 -7.635 1.00 0.00 O ATOM 682 OE2 GLU A 44 1.401 0.677 -8.429 1.00 0.00 O ATOM 0 H GLU A 44 2.243 1.882 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 44 3.660 1.862 -4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.854 1.577 -4.998 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.247 3.241 -5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.053 2.533 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.876 0.861 -6.405 1.00 0.00 H new ATOM 689 N CYS A 45 3.513 4.538 -4.445 1.00 0.00 N ATOM 690 CA CYS A 45 3.726 5.947 -4.005 1.00 0.00 C ATOM 691 C CYS A 45 2.516 6.788 -4.419 1.00 0.00 C ATOM 692 O CYS A 45 1.885 6.527 -5.424 1.00 0.00 O ATOM 693 CB CYS A 45 4.987 6.517 -4.665 1.00 0.00 C ATOM 694 SG CYS A 45 6.452 5.655 -4.038 1.00 0.00 S ATOM 0 H CYS A 45 3.855 4.317 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 45 3.847 5.973 -2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.924 6.406 -5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.066 7.584 -4.458 1.00 0.00 H new ATOM 699 N ALA A 46 2.190 7.799 -3.660 1.00 0.00 N ATOM 700 CA ALA A 46 1.025 8.654 -4.021 1.00 0.00 C ATOM 701 C ALA A 46 1.125 9.995 -3.296 1.00 0.00 C ATOM 702 O ALA A 46 2.026 10.225 -2.514 1.00 0.00 O ATOM 703 CB ALA A 46 -0.266 7.957 -3.600 1.00 0.00 C ATOM 0 H ALA A 46 2.680 8.069 -2.807 1.00 0.00 H new ATOM 0 HA ALA A 46 1.023 8.820 -5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.119 8.582 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.346 6.998 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.256 7.792 -2.523 1.00 0.00 H new ATOM 709 N ALA A 47 0.192 10.875 -3.535 1.00 0.00 N ATOM 710 CA ALA A 47 0.215 12.192 -2.843 1.00 0.00 C ATOM 711 C ALA A 47 -0.489 12.037 -1.496 1.00 0.00 C ATOM 712 O ALA A 47 -0.298 12.816 -0.585 1.00 0.00 O ATOM 713 CB ALA A 47 -0.518 13.233 -3.693 1.00 0.00 C ATOM 0 H ALA A 47 -0.586 10.738 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 47 1.243 12.522 -2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.500 14.197 -3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.025 13.325 -4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.552 12.920 -3.840 1.00 0.00 H new ATOM 719 N THR A 48 -1.298 11.020 -1.369 1.00 0.00 N ATOM 720 CA THR A 48 -2.020 10.784 -0.089 1.00 0.00 C ATOM 721 C THR A 48 -2.811 9.500 -0.180 1.00 0.00 C ATOM 722 O THR A 48 -2.654 8.700 -1.082 1.00 0.00 O ATOM 723 CB THR A 48 -3.041 11.891 0.171 1.00 0.00 C ATOM 724 OG1 THR A 48 -3.093 12.762 -0.950 1.00 0.00 O ATOM 725 CG2 THR A 48 -2.645 12.678 1.421 1.00 0.00 C ATOM 0 H THR A 48 -1.490 10.339 -2.103 1.00 0.00 H new ATOM 0 HA THR A 48 -1.273 10.749 0.704 1.00 0.00 H new ATOM 0 HB THR A 48 -4.024 11.446 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 48 -3.749 13.471 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.376 13.466 1.602 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.615 12.007 2.279 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.661 13.123 1.274 1.00 0.00 H new ATOM 733 N CYS A 49 -3.701 9.340 0.741 1.00 0.00 N ATOM 734 CA CYS A 49 -4.584 8.169 0.751 1.00 0.00 C ATOM 735 C CYS A 49 -5.788 8.503 -0.143 1.00 0.00 C ATOM 736 O CYS A 49 -6.605 9.326 0.220 1.00 0.00 O ATOM 737 CB CYS A 49 -5.038 7.956 2.192 1.00 0.00 C ATOM 738 SG CYS A 49 -3.789 7.005 3.086 1.00 0.00 S ATOM 0 H CYS A 49 -3.855 9.994 1.509 1.00 0.00 H new ATOM 0 HA CYS A 49 -4.091 7.268 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.196 8.918 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.992 7.429 2.209 1.00 0.00 H new ATOM 743 N PRO A 50 -5.858 7.877 -1.293 1.00 0.00 N ATOM 744 CA PRO A 50 -6.950 8.125 -2.259 1.00 0.00 C ATOM 745 C PRO A 50 -8.296 7.642 -1.713 1.00 0.00 C ATOM 746 O PRO A 50 -8.360 7.049 -0.654 1.00 0.00 O ATOM 747 CB PRO A 50 -6.526 7.328 -3.497 1.00 0.00 C ATOM 748 CG PRO A 50 -5.530 6.264 -2.998 1.00 0.00 C ATOM 749 CD PRO A 50 -4.883 6.857 -1.737 1.00 0.00 C ATOM 0 HA PRO A 50 -7.093 9.184 -2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.388 6.862 -3.975 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.063 7.978 -4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -6.039 5.327 -2.773 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.779 6.045 -3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -4.723 6.096 -0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.911 7.300 -1.955 1.00 0.00 H new ATOM 757 N PRO A 51 -9.335 7.921 -2.459 1.00 0.00 N ATOM 758 CA PRO A 51 -10.706 7.540 -2.084 1.00 0.00 C ATOM 759 C PRO A 51 -10.899 6.057 -2.344 1.00 0.00 C ATOM 760 O PRO A 51 -10.544 5.554 -3.392 1.00 0.00 O ATOM 761 CB PRO A 51 -11.584 8.341 -3.041 1.00 0.00 C ATOM 762 CG PRO A 51 -10.693 8.647 -4.259 1.00 0.00 C ATOM 763 CD PRO A 51 -9.243 8.634 -3.749 1.00 0.00 C ATOM 0 HA PRO A 51 -10.934 7.732 -1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.466 7.772 -3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.938 9.260 -2.573 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.836 7.902 -5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.944 9.616 -4.691 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.578 8.121 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.854 9.644 -3.622 1.00 0.00 H new ATOM 771 N SER A 52 -11.453 5.346 -1.419 1.00 0.00 N ATOM 772 CA SER A 52 -11.648 3.902 -1.659 1.00 0.00 C ATOM 773 C SER A 52 -13.016 3.670 -2.308 1.00 0.00 C ATOM 774 O SER A 52 -13.737 4.597 -2.617 1.00 0.00 O ATOM 775 CB SER A 52 -11.567 3.138 -0.336 1.00 0.00 C ATOM 776 OG SER A 52 -10.256 3.258 0.199 1.00 0.00 O ATOM 0 H SER A 52 -11.777 5.695 -0.517 1.00 0.00 H new ATOM 0 HA SER A 52 -10.865 3.541 -2.326 1.00 0.00 H new ATOM 0 HB2 SER A 52 -12.297 3.533 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 52 -11.812 2.088 -0.494 1.00 0.00 H new ATOM 0 HG SER A 52 -10.237 2.886 1.105 1.00 0.00 H new ATOM 782 N LYS A 53 -13.371 2.434 -2.517 1.00 0.00 N ATOM 783 CA LYS A 53 -14.684 2.120 -3.148 1.00 0.00 C ATOM 784 C LYS A 53 -15.147 0.756 -2.658 1.00 0.00 C ATOM 785 O LYS A 53 -15.862 0.647 -1.681 1.00 0.00 O ATOM 786 CB LYS A 53 -14.514 2.051 -4.657 1.00 0.00 C ATOM 787 CG LYS A 53 -14.541 3.461 -5.248 1.00 0.00 C ATOM 788 CD LYS A 53 -14.183 3.398 -6.735 1.00 0.00 C ATOM 789 CE LYS A 53 -14.423 4.766 -7.375 1.00 0.00 C ATOM 790 NZ LYS A 53 -13.800 5.825 -6.530 1.00 0.00 N ATOM 0 H LYS A 53 -12.804 1.621 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 53 -15.410 2.890 -2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -13.572 1.562 -4.904 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -15.310 1.448 -5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -15.530 3.902 -5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -13.835 4.102 -4.720 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -13.140 3.105 -6.857 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -14.787 2.640 -7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -13.998 4.790 -8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -15.493 4.949 -7.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -13.550 6.641 -7.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -14.474 6.125 -5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -12.942 5.449 -6.079 1.00 0.00 H new ATOM 804 N LEU A 54 -14.718 -0.287 -3.333 1.00 0.00 N ATOM 805 CA LEU A 54 -15.083 -1.674 -2.927 1.00 0.00 C ATOM 806 C LEU A 54 -15.169 -1.731 -1.410 1.00 0.00 C ATOM 807 O LEU A 54 -16.221 -1.892 -0.825 1.00 0.00 O ATOM 808 CB LEU A 54 -13.985 -2.649 -3.399 1.00 0.00 C ATOM 809 CG LEU A 54 -12.621 -1.931 -3.488 1.00 0.00 C ATOM 810 CD1 LEU A 54 -11.594 -2.611 -2.572 1.00 0.00 C ATOM 811 CD2 LEU A 54 -12.118 -1.983 -4.932 1.00 0.00 C ATOM 0 H LEU A 54 -14.122 -0.229 -4.159 1.00 0.00 H new ATOM 0 HA LEU A 54 -16.039 -1.951 -3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.915 -3.489 -2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -14.250 -3.059 -4.373 1.00 0.00 H new ATOM 0 HG LEU A 54 -12.747 -0.896 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -10.639 -2.092 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -11.946 -2.575 -1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -11.467 -3.650 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -11.155 -1.477 -5.000 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -12.005 -3.022 -5.241 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -12.836 -1.487 -5.585 1.00 0.00 H new ATOM 823 N GLY A 55 -14.050 -1.579 -0.789 1.00 0.00 N ATOM 824 CA GLY A 55 -13.983 -1.592 0.686 1.00 0.00 C ATOM 825 C GLY A 55 -12.515 -1.427 1.050 1.00 0.00 C ATOM 826 O GLY A 55 -12.004 -2.041 1.966 1.00 0.00 O ATOM 0 H GLY A 55 -13.152 -1.442 -1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -14.581 -0.785 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.380 -2.526 1.085 1.00 0.00 H new ATOM 830 N LEU A 56 -11.832 -0.623 0.286 1.00 0.00 N ATOM 831 CA LEU A 56 -10.380 -0.415 0.503 1.00 0.00 C ATOM 832 C LEU A 56 -10.118 0.505 1.688 1.00 0.00 C ATOM 833 O LEU A 56 -10.809 1.478 1.912 1.00 0.00 O ATOM 834 CB LEU A 56 -9.784 0.224 -0.750 1.00 0.00 C ATOM 835 CG LEU A 56 -8.384 -0.330 -0.979 1.00 0.00 C ATOM 836 CD1 LEU A 56 -8.482 -1.817 -1.298 1.00 0.00 C ATOM 837 CD2 LEU A 56 -7.726 0.406 -2.150 1.00 0.00 C ATOM 0 H LEU A 56 -12.228 -0.094 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 56 -9.923 -1.383 0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -10.416 0.017 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -9.745 1.307 -0.637 1.00 0.00 H new ATOM 0 HG LEU A 56 -7.781 -0.187 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.483 -2.220 -1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -8.950 -2.338 -0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -9.083 -1.958 -2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.724 0.009 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.323 0.264 -3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -7.662 1.470 -1.921 1.00 0.00 H new ATOM 849 N THR A 57 -9.081 0.216 2.417 1.00 0.00 N ATOM 850 CA THR A 57 -8.703 1.073 3.565 1.00 0.00 C ATOM 851 C THR A 57 -7.391 1.754 3.188 1.00 0.00 C ATOM 852 O THR A 57 -6.404 1.091 2.917 1.00 0.00 O ATOM 853 CB THR A 57 -8.504 0.210 4.817 1.00 0.00 C ATOM 854 OG1 THR A 57 -9.771 -0.091 5.387 1.00 0.00 O ATOM 855 CG2 THR A 57 -7.650 0.963 5.840 1.00 0.00 C ATOM 0 H THR A 57 -8.473 -0.588 2.263 1.00 0.00 H new ATOM 0 HA THR A 57 -9.479 1.807 3.782 1.00 0.00 H new ATOM 0 HB THR A 57 -7.996 -0.714 4.540 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.647 -0.644 6.187 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.513 0.343 6.726 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.678 1.192 5.404 1.00 0.00 H new ATOM 0 HG23 THR A 57 -8.150 1.890 6.119 1.00 0.00 H new ATOM 863 N VAL A 58 -7.362 3.058 3.133 1.00 0.00 N ATOM 864 CA VAL A 58 -6.099 3.728 2.740 1.00 0.00 C ATOM 865 C VAL A 58 -5.139 3.792 3.916 1.00 0.00 C ATOM 866 O VAL A 58 -5.528 3.979 5.052 1.00 0.00 O ATOM 867 CB VAL A 58 -6.323 5.170 2.285 1.00 0.00 C ATOM 868 CG1 VAL A 58 -5.563 5.410 0.987 1.00 0.00 C ATOM 869 CG2 VAL A 58 -7.795 5.484 2.046 1.00 0.00 C ATOM 0 H VAL A 58 -8.146 3.676 3.340 1.00 0.00 H new ATOM 0 HA VAL A 58 -5.693 3.137 1.919 1.00 0.00 H new ATOM 0 HB VAL A 58 -5.964 5.820 3.083 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -5.720 6.437 0.658 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.499 5.240 1.152 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.926 4.725 0.221 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.898 6.520 1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -8.187 4.823 1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.354 5.333 2.970 1.00 0.00 H new ATOM 879 N PHE A 59 -3.878 3.694 3.631 1.00 0.00 N ATOM 880 CA PHE A 59 -2.856 3.810 4.694 1.00 0.00 C ATOM 881 C PHE A 59 -1.654 4.527 4.087 1.00 0.00 C ATOM 882 O PHE A 59 -0.846 3.937 3.399 1.00 0.00 O ATOM 883 CB PHE A 59 -2.439 2.432 5.208 1.00 0.00 C ATOM 884 CG PHE A 59 -1.194 2.582 6.054 1.00 0.00 C ATOM 885 CD1 PHE A 59 -0.918 3.802 6.686 1.00 0.00 C ATOM 886 CD2 PHE A 59 -0.313 1.507 6.196 1.00 0.00 C ATOM 887 CE1 PHE A 59 0.239 3.945 7.460 1.00 0.00 C ATOM 888 CE2 PHE A 59 0.847 1.650 6.969 1.00 0.00 C ATOM 889 CZ PHE A 59 1.123 2.870 7.601 1.00 0.00 C ATOM 0 H PHE A 59 -3.508 3.536 2.694 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.258 4.364 5.542 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.243 1.989 5.796 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.248 1.759 4.372 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.599 4.633 6.576 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.526 0.566 5.710 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.449 4.885 7.948 1.00 0.00 H new ATOM 0 HE2 PHE A 59 1.529 0.819 7.078 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.017 2.980 8.196 1.00 0.00 H new ATOM 899 N CYS A 60 -1.543 5.803 4.322 1.00 0.00 N ATOM 900 CA CYS A 60 -0.404 6.566 3.739 1.00 0.00 C ATOM 901 C CYS A 60 0.570 6.956 4.842 1.00 0.00 C ATOM 902 O CYS A 60 0.492 6.483 5.958 1.00 0.00 O ATOM 903 CB CYS A 60 -0.902 7.836 3.021 1.00 0.00 C ATOM 904 SG CYS A 60 -2.473 8.395 3.721 1.00 0.00 S ATOM 0 H CYS A 60 -2.189 6.350 4.891 1.00 0.00 H new ATOM 0 HA CYS A 60 0.098 5.929 3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.157 8.626 3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.024 7.633 1.957 1.00 0.00 H new ATOM 909 N CYS A 61 1.490 7.814 4.528 1.00 0.00 N ATOM 910 CA CYS A 61 2.491 8.246 5.545 1.00 0.00 C ATOM 911 C CYS A 61 3.454 9.244 4.905 1.00 0.00 C ATOM 912 O CYS A 61 3.630 9.268 3.703 1.00 0.00 O ATOM 913 CB CYS A 61 3.263 7.022 6.052 1.00 0.00 C ATOM 914 SG CYS A 61 4.263 7.480 7.490 1.00 0.00 S ATOM 0 H CYS A 61 1.597 8.240 3.607 1.00 0.00 H new ATOM 0 HA CYS A 61 1.986 8.721 6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.567 6.227 6.320 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.904 6.632 5.261 1.00 0.00 H new ATOM 919 N THR A 62 4.076 10.072 5.695 1.00 0.00 N ATOM 920 CA THR A 62 5.019 11.076 5.127 1.00 0.00 C ATOM 921 C THR A 62 6.414 10.861 5.713 1.00 0.00 C ATOM 922 O THR A 62 6.887 11.635 6.523 1.00 0.00 O ATOM 923 CB THR A 62 4.527 12.487 5.463 1.00 0.00 C ATOM 924 OG1 THR A 62 4.909 12.821 6.790 1.00 0.00 O ATOM 925 CG2 THR A 62 3.003 12.538 5.342 1.00 0.00 C ATOM 0 H THR A 62 3.973 10.098 6.709 1.00 0.00 H new ATOM 0 HA THR A 62 5.064 10.959 4.044 1.00 0.00 H new ATOM 0 HB THR A 62 4.971 13.200 4.769 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.883 12.916 6.836 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.652 13.542 5.581 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.710 12.284 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.559 11.824 6.035 1.00 0.00 H new ATOM 933 N THR A 63 7.081 9.817 5.309 1.00 0.00 N ATOM 934 CA THR A 63 8.447 9.554 5.841 1.00 0.00 C ATOM 935 C THR A 63 9.168 8.559 4.931 1.00 0.00 C ATOM 936 O THR A 63 8.567 7.663 4.372 1.00 0.00 O ATOM 937 CB THR A 63 8.339 8.968 7.250 1.00 0.00 C ATOM 938 OG1 THR A 63 6.971 8.789 7.583 1.00 0.00 O ATOM 939 CG2 THR A 63 8.984 9.922 8.251 1.00 0.00 C ATOM 0 H THR A 63 6.739 9.134 4.633 1.00 0.00 H new ATOM 0 HA THR A 63 9.009 10.487 5.875 1.00 0.00 H new ATOM 0 HB THR A 63 8.852 8.007 7.283 1.00 0.00 H new ATOM 0 HG1 THR A 63 6.900 8.412 8.485 1.00 0.00 H new ATOM 0 HG21 THR A 63 8.906 9.503 9.254 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.035 10.061 7.996 1.00 0.00 H new ATOM 0 HG23 THR A 63 8.472 10.884 8.219 1.00 0.00 H new ATOM 947 N ASP A 64 10.455 8.707 4.783 1.00 0.00 N ATOM 948 CA ASP A 64 11.219 7.768 3.915 1.00 0.00 C ATOM 949 C ASP A 64 10.869 6.330 4.301 1.00 0.00 C ATOM 950 O ASP A 64 10.943 5.957 5.456 1.00 0.00 O ATOM 951 CB ASP A 64 12.716 8.005 4.115 1.00 0.00 C ATOM 952 CG ASP A 64 13.002 8.207 5.603 1.00 0.00 C ATOM 953 OD1 ASP A 64 12.715 7.302 6.370 1.00 0.00 O ATOM 954 OD2 ASP A 64 13.501 9.264 5.953 1.00 0.00 O ATOM 0 H ASP A 64 11.011 9.438 5.226 1.00 0.00 H new ATOM 0 HA ASP A 64 10.962 7.936 2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 64 13.284 7.155 3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 64 13.036 8.880 3.549 1.00 0.00 H new ATOM 959 N ASN A 65 10.492 5.523 3.343 1.00 0.00 N ATOM 960 CA ASN A 65 10.131 4.107 3.638 1.00 0.00 C ATOM 961 C ASN A 65 9.383 4.023 4.973 1.00 0.00 C ATOM 962 O ASN A 65 9.721 3.237 5.836 1.00 0.00 O ATOM 963 CB ASN A 65 11.404 3.263 3.716 1.00 0.00 C ATOM 964 CG ASN A 65 12.454 4.000 4.549 1.00 0.00 C ATOM 965 OD1 ASN A 65 13.196 4.911 3.984 1.00 0.00 O flip ATOM 966 ND2 ASN A 65 12.600 3.743 5.728 1.00 0.00 N flip ATOM 0 H ASN A 65 10.419 5.788 2.361 1.00 0.00 H new ATOM 0 HA ASN A 65 9.487 3.730 2.843 1.00 0.00 H new ATOM 0 HB2 ASN A 65 11.184 2.294 4.164 1.00 0.00 H new ATOM 0 HB3 ASN A 65 11.788 3.071 2.714 1.00 0.00 H new ATOM 0 HD21 ASN A 65 12.020 3.030 6.170 1.00 0.00 H new ATOM 0 HD22 ASN A 65 13.303 4.240 6.275 1.00 0.00 H new ATOM 973 N CYS A 66 8.374 4.830 5.154 1.00 0.00 N ATOM 974 CA CYS A 66 7.613 4.800 6.436 1.00 0.00 C ATOM 975 C CYS A 66 6.712 3.560 6.472 1.00 0.00 C ATOM 976 O CYS A 66 6.837 2.722 7.343 1.00 0.00 O ATOM 977 CB CYS A 66 6.776 6.080 6.550 1.00 0.00 C ATOM 978 SG CYS A 66 5.464 5.881 7.785 1.00 0.00 S ATOM 0 H CYS A 66 8.043 5.510 4.469 1.00 0.00 H new ATOM 0 HA CYS A 66 8.302 4.749 7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.418 6.917 6.826 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.337 6.321 5.582 1.00 0.00 H new ATOM 983 N ASN A 67 5.804 3.435 5.542 1.00 0.00 N ATOM 984 CA ASN A 67 4.904 2.245 5.543 1.00 0.00 C ATOM 985 C ASN A 67 5.737 0.977 5.342 1.00 0.00 C ATOM 986 O ASN A 67 5.940 0.527 4.232 1.00 0.00 O ATOM 987 CB ASN A 67 3.882 2.363 4.409 1.00 0.00 C ATOM 988 CG ASN A 67 4.601 2.702 3.104 1.00 0.00 C ATOM 989 OD1 ASN A 67 5.787 2.963 3.098 1.00 0.00 O ATOM 990 ND2 ASN A 67 3.927 2.707 1.986 1.00 0.00 N ATOM 0 H ASN A 67 5.647 4.101 4.786 1.00 0.00 H new ATOM 0 HA ASN A 67 4.379 2.195 6.497 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.334 1.427 4.301 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.150 3.136 4.644 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.397 2.930 1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 67 2.931 2.488 1.990 1.00 0.00 H new ATOM 997 N HIS A 68 6.223 0.397 6.406 1.00 0.00 N ATOM 998 CA HIS A 68 7.042 -0.839 6.271 1.00 0.00 C ATOM 999 C HIS A 68 6.174 -1.974 5.724 1.00 0.00 C ATOM 1000 O HIS A 68 5.811 -2.843 6.501 1.00 0.00 O ATOM 1001 CB HIS A 68 7.600 -1.235 7.639 1.00 0.00 C ATOM 1002 CG HIS A 68 6.499 -1.194 8.662 1.00 0.00 C ATOM 1003 ND1 HIS A 68 5.759 -2.317 8.996 1.00 0.00 N ATOM 1004 CD2 HIS A 68 6.002 -0.173 9.433 1.00 0.00 C ATOM 1005 CE1 HIS A 68 4.865 -1.950 9.931 1.00 0.00 C ATOM 1006 NE2 HIS A 68 4.969 -0.653 10.235 1.00 0.00 N ATOM 1007 OXT HIS A 68 5.886 -1.955 4.540 1.00 0.00 O ATOM 0 H HIS A 68 6.088 0.726 7.362 1.00 0.00 H new ATOM 0 HA HIS A 68 7.867 -0.652 5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 68 8.030 -2.236 7.592 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.403 -0.556 7.926 1.00 0.00 H new ATOM 0 HD1 HIS A 68 5.872 -3.252 8.604 1.00 0.00 H new ATOM 0 HD2 HIS A 68 6.357 0.847 9.420 1.00 0.00 H new ATOM 0 HE1 HIS A 68 4.150 -2.622 10.382 1.00 0.00 H new TER 1015 HIS A 68