USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 15 TYR OH : rot 180:sc= 0.0717 USER MOD Set 1.2: A 17 SER OG : rot -24:sc= 0.516 USER MOD Set 1.3: A 39 THR OG1 : rot -174:sc= 0.0472 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0377 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 5 SER OG : rot 12:sc= 0.191 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0948 X(o=-0.095,f=0.27) USER MOD Single : A 10 HIS : no HD1:sc= -0.0301 X(o=-0.03,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= -0.443 (180deg=-1.55) USER MOD Single : A 24 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000604) USER MOD Single : A 29 GLN : amide:sc= -2.25! C(o=-2.3!,f=-3.3!) USER MOD Single : A 30 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.0096) USER MOD Single : A 31 SER OG : rot 70:sc= 0.505 USER MOD Single : A 32 CYS SG : rot 180:sc= 0.0875 USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0307) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= -0.0954 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.026 6.925 13.918 1.00 0.00 N ATOM 2 CA GLY A 1 -11.237 7.188 12.729 1.00 0.00 C ATOM 3 C GLY A 1 -9.805 6.711 12.865 1.00 0.00 C ATOM 4 O GLY A 1 -9.524 5.774 13.614 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.898 6.425 13.652 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.476 6.337 14.576 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.270 7.825 14.379 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.700 6.697 11.873 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.242 8.258 12.523 1.00 0.00 H new ATOM 8 N SER A 2 -8.896 7.353 12.139 1.00 0.00 N ATOM 9 CA SER A 2 -7.486 6.985 12.178 1.00 0.00 C ATOM 10 C SER A 2 -6.599 8.224 12.109 1.00 0.00 C ATOM 11 O SER A 2 -7.028 9.285 11.656 1.00 0.00 O ATOM 12 CB SER A 2 -7.152 6.040 11.022 1.00 0.00 C ATOM 13 OG SER A 2 -7.458 6.635 9.772 1.00 0.00 O ATOM 0 H SER A 2 -9.111 8.131 11.516 1.00 0.00 H new ATOM 0 HA SER A 2 -7.295 6.475 13.122 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.094 5.780 11.055 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.712 5.112 11.133 1.00 0.00 H new ATOM 0 HG SER A 2 -7.234 6.012 9.050 1.00 0.00 H new ATOM 19 N SER A 3 -5.358 8.081 12.564 1.00 0.00 N ATOM 20 CA SER A 3 -4.409 9.189 12.559 1.00 0.00 C ATOM 21 C SER A 3 -2.999 8.698 12.874 1.00 0.00 C ATOM 22 O SER A 3 -2.788 7.519 13.153 1.00 0.00 O ATOM 23 CB SER A 3 -4.830 10.253 13.574 1.00 0.00 C ATOM 24 OG SER A 3 -4.087 11.447 13.400 1.00 0.00 O ATOM 0 H SER A 3 -4.986 7.209 12.941 1.00 0.00 H new ATOM 0 HA SER A 3 -4.407 9.629 11.562 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.894 10.464 13.464 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.683 9.874 14.585 1.00 0.00 H new ATOM 0 HG SER A 3 -4.376 12.111 14.060 1.00 0.00 H new ATOM 30 N GLY A 4 -2.036 9.614 12.826 1.00 0.00 N ATOM 31 CA GLY A 4 -0.659 9.257 13.108 1.00 0.00 C ATOM 32 C GLY A 4 -0.537 8.282 14.263 1.00 0.00 C ATOM 33 O GLY A 4 -1.338 8.313 15.197 1.00 0.00 O ATOM 0 H GLY A 4 -2.186 10.597 12.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.211 8.817 12.217 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.093 10.160 13.337 1.00 0.00 H new ATOM 37 N SER A 5 0.468 7.414 14.200 1.00 0.00 N ATOM 38 CA SER A 5 0.689 6.422 15.246 1.00 0.00 C ATOM 39 C SER A 5 2.176 6.136 15.417 1.00 0.00 C ATOM 40 O SER A 5 3.006 6.613 14.642 1.00 0.00 O ATOM 41 CB SER A 5 -0.057 5.128 14.916 1.00 0.00 C ATOM 42 OG SER A 5 -1.441 5.252 15.193 1.00 0.00 O ATOM 0 H SER A 5 1.142 7.378 13.435 1.00 0.00 H new ATOM 0 HA SER A 5 0.305 6.825 16.183 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.086 4.881 13.864 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.361 4.306 15.496 1.00 0.00 H new ATOM 0 HG SER A 5 -1.658 6.193 15.360 1.00 0.00 H new ATOM 48 N SER A 6 2.509 5.353 16.439 1.00 0.00 N ATOM 49 CA SER A 6 3.897 5.006 16.716 1.00 0.00 C ATOM 50 C SER A 6 4.536 4.320 15.511 1.00 0.00 C ATOM 51 O SER A 6 5.500 4.823 14.937 1.00 0.00 O ATOM 52 CB SER A 6 3.981 4.092 17.940 1.00 0.00 C ATOM 53 OG SER A 6 3.852 4.834 19.141 1.00 0.00 O ATOM 0 H SER A 6 1.835 4.947 17.089 1.00 0.00 H new ATOM 0 HA SER A 6 4.443 5.927 16.920 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.196 3.338 17.889 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.933 3.562 17.937 1.00 0.00 H new ATOM 0 HG SER A 6 3.907 4.227 19.908 1.00 0.00 H new ATOM 59 N GLY A 7 3.991 3.167 15.136 1.00 0.00 N ATOM 60 CA GLY A 7 4.519 2.431 14.003 1.00 0.00 C ATOM 61 C GLY A 7 3.435 1.989 13.041 1.00 0.00 C ATOM 62 O GLY A 7 2.258 2.288 13.242 1.00 0.00 O ATOM 0 H GLY A 7 3.193 2.730 15.597 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.239 3.055 13.473 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.060 1.556 14.363 1.00 0.00 H new ATOM 66 N ASN A 8 3.831 1.278 11.990 1.00 0.00 N ATOM 67 CA ASN A 8 2.884 0.797 10.992 1.00 0.00 C ATOM 68 C ASN A 8 2.810 -0.727 11.001 1.00 0.00 C ATOM 69 O ASN A 8 3.364 -1.404 10.133 1.00 0.00 O ATOM 70 CB ASN A 8 3.283 1.291 9.600 1.00 0.00 C ATOM 71 CG ASN A 8 4.786 1.323 9.407 1.00 0.00 C ATOM 72 OD1 ASN A 8 5.412 0.296 9.144 1.00 0.00 O ATOM 73 ND2 ASN A 8 5.375 2.507 9.536 1.00 0.00 N ATOM 0 H ASN A 8 4.802 1.022 11.808 1.00 0.00 H new ATOM 0 HA ASN A 8 1.899 1.192 11.242 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.836 0.643 8.846 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.878 2.291 9.442 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.385 2.590 9.416 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.818 3.333 9.755 1.00 0.00 H new ATOM 80 N PRO A 9 2.112 -1.279 12.003 1.00 0.00 N ATOM 81 CA PRO A 9 1.949 -2.729 12.148 1.00 0.00 C ATOM 82 C PRO A 9 1.054 -3.324 11.067 1.00 0.00 C ATOM 83 O PRO A 9 0.789 -4.526 11.058 1.00 0.00 O ATOM 84 CB PRO A 9 1.294 -2.876 13.524 1.00 0.00 C ATOM 85 CG PRO A 9 0.589 -1.582 13.748 1.00 0.00 C ATOM 86 CD PRO A 9 1.426 -0.532 13.071 1.00 0.00 C ATOM 0 HA PRO A 9 2.898 -3.257 12.053 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.598 -3.715 13.544 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.038 -3.061 14.299 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.417 -1.608 13.330 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.486 -1.373 14.813 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.812 0.273 12.668 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.135 -0.076 13.762 1.00 0.00 H new ATOM 94 N HIS A 10 0.592 -2.474 10.154 1.00 0.00 N ATOM 95 CA HIS A 10 -0.272 -2.917 9.066 1.00 0.00 C ATOM 96 C HIS A 10 0.448 -3.923 8.174 1.00 0.00 C ATOM 97 O HIS A 10 1.112 -3.547 7.207 1.00 0.00 O ATOM 98 CB HIS A 10 -0.734 -1.720 8.234 1.00 0.00 C ATOM 99 CG HIS A 10 -1.753 -0.868 8.925 1.00 0.00 C ATOM 100 ND1 HIS A 10 -2.279 -1.176 10.162 1.00 0.00 N ATOM 101 CD2 HIS A 10 -2.344 0.291 8.546 1.00 0.00 C ATOM 102 CE1 HIS A 10 -3.149 -0.246 10.513 1.00 0.00 C ATOM 103 NE2 HIS A 10 -3.207 0.656 9.550 1.00 0.00 N ATOM 0 H HIS A 10 0.802 -1.476 10.147 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.143 -3.405 9.503 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.131 -1.106 7.984 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.151 -2.081 7.294 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.169 0.828 7.625 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.717 -0.227 11.432 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.797 1.488 9.552 1.00 0.00 H new ATOM 111 N LEU A 11 0.315 -5.202 8.506 1.00 0.00 N ATOM 112 CA LEU A 11 0.954 -6.264 7.735 1.00 0.00 C ATOM 113 C LEU A 11 0.783 -6.028 6.239 1.00 0.00 C ATOM 114 O LEU A 11 1.725 -6.192 5.462 1.00 0.00 O ATOM 115 CB LEU A 11 0.368 -7.623 8.120 1.00 0.00 C ATOM 116 CG LEU A 11 0.664 -8.777 7.161 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.071 -9.309 7.381 1.00 0.00 C ATOM 118 CD2 LEU A 11 -0.362 -9.889 7.331 1.00 0.00 C ATOM 0 H LEU A 11 -0.229 -5.530 9.304 1.00 0.00 H new ATOM 0 HA LEU A 11 2.019 -6.257 7.965 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.744 -7.892 9.107 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.713 -7.518 8.208 1.00 0.00 H new ATOM 0 HG LEU A 11 0.597 -8.401 6.140 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.262 -10.129 6.689 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.793 -8.511 7.206 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.168 -9.668 8.406 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.136 -10.702 6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.328 -10.262 8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.358 -9.500 7.120 1.00 0.00 H new ATOM 130 N LEU A 12 -0.424 -5.642 5.840 1.00 0.00 N ATOM 131 CA LEU A 12 -0.719 -5.381 4.435 1.00 0.00 C ATOM 132 C LEU A 12 -1.238 -3.961 4.242 1.00 0.00 C ATOM 133 O LEU A 12 -2.117 -3.505 4.974 1.00 0.00 O ATOM 134 CB LEU A 12 -1.747 -6.388 3.914 1.00 0.00 C ATOM 135 CG LEU A 12 -3.127 -6.338 4.570 1.00 0.00 C ATOM 136 CD1 LEU A 12 -4.191 -6.861 3.617 1.00 0.00 C ATOM 137 CD2 LEU A 12 -3.130 -7.137 5.866 1.00 0.00 C ATOM 0 H LEU A 12 -1.214 -5.503 6.469 1.00 0.00 H new ATOM 0 HA LEU A 12 0.206 -5.489 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.870 -6.230 2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.341 -7.391 4.044 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.359 -5.299 4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.166 -6.818 4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.206 -6.248 2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.964 -7.893 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.120 -7.091 6.320 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.876 -8.176 5.654 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.396 -6.718 6.554 1.00 0.00 H new ATOM 149 N VAL A 13 -0.691 -3.265 3.250 1.00 0.00 N ATOM 150 CA VAL A 13 -1.101 -1.896 2.958 1.00 0.00 C ATOM 151 C VAL A 13 -0.954 -1.584 1.474 1.00 0.00 C ATOM 152 O VAL A 13 -0.090 -2.136 0.794 1.00 0.00 O ATOM 153 CB VAL A 13 -0.279 -0.879 3.770 1.00 0.00 C ATOM 154 CG1 VAL A 13 1.194 -0.967 3.404 1.00 0.00 C ATOM 155 CG2 VAL A 13 -0.808 0.531 3.549 1.00 0.00 C ATOM 0 H VAL A 13 0.038 -3.627 2.635 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.150 -1.812 3.241 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.380 -1.120 4.828 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.758 -0.240 3.989 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.563 -1.970 3.618 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.318 -0.754 2.342 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.215 1.237 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.739 0.784 2.491 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.849 0.583 3.867 1.00 0.00 H new ATOM 165 N LYS A 14 -1.804 -0.692 0.976 1.00 0.00 N ATOM 166 CA LYS A 14 -1.769 -0.302 -0.429 1.00 0.00 C ATOM 167 C LYS A 14 -1.073 1.044 -0.603 1.00 0.00 C ATOM 168 O LYS A 14 -0.774 1.729 0.375 1.00 0.00 O ATOM 169 CB LYS A 14 -3.189 -0.231 -0.995 1.00 0.00 C ATOM 170 CG LYS A 14 -4.144 0.587 -0.143 1.00 0.00 C ATOM 171 CD LYS A 14 -5.548 0.591 -0.725 1.00 0.00 C ATOM 172 CE LYS A 14 -6.580 1.004 0.313 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.647 0.038 1.445 1.00 0.00 N ATOM 0 H LYS A 14 -2.526 -0.225 1.525 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.204 -1.057 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.151 0.198 -1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.582 -1.243 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.170 0.181 0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.778 1.611 -0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.590 1.275 -1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.789 -0.402 -1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.334 1.995 0.695 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.560 1.079 -0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.592 0.076 1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.466 -0.923 1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.930 0.286 2.156 1.00 0.00 H new ATOM 187 N TYR A 15 -0.820 1.417 -1.852 1.00 0.00 N ATOM 188 CA TYR A 15 -0.159 2.680 -2.154 1.00 0.00 C ATOM 189 C TYR A 15 -0.548 3.182 -3.541 1.00 0.00 C ATOM 190 O TYR A 15 -1.280 2.515 -4.273 1.00 0.00 O ATOM 191 CB TYR A 15 1.360 2.520 -2.065 1.00 0.00 C ATOM 192 CG TYR A 15 2.001 2.099 -3.368 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.604 0.937 -4.018 1.00 0.00 C ATOM 194 CD2 TYR A 15 3.004 2.864 -3.951 1.00 0.00 C ATOM 195 CE1 TYR A 15 2.187 0.548 -5.208 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.593 2.485 -5.141 1.00 0.00 C ATOM 197 CZ TYR A 15 3.181 1.326 -5.766 1.00 0.00 C ATOM 198 OH TYR A 15 3.763 0.943 -6.953 1.00 0.00 O ATOM 0 H TYR A 15 -1.063 0.862 -2.672 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.484 3.415 -1.417 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.798 3.464 -1.742 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.595 1.781 -1.299 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.825 0.327 -3.585 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.329 3.772 -3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.867 -0.359 -5.699 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.371 3.092 -5.580 1.00 0.00 H new ATOM 0 HH TYR A 15 4.444 1.599 -7.210 1.00 0.00 H new ATOM 208 N HIS A 16 -0.053 4.363 -3.897 1.00 0.00 N ATOM 209 CA HIS A 16 -0.347 4.955 -5.196 1.00 0.00 C ATOM 210 C HIS A 16 0.718 4.573 -6.221 1.00 0.00 C ATOM 211 O HIS A 16 1.889 4.920 -6.072 1.00 0.00 O ATOM 212 CB HIS A 16 -0.436 6.477 -5.079 1.00 0.00 C ATOM 213 CG HIS A 16 -1.807 6.973 -4.740 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.914 6.721 -5.525 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.250 7.710 -3.695 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.976 7.281 -4.977 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.601 7.888 -3.865 1.00 0.00 N ATOM 0 H HIS A 16 0.554 4.929 -3.303 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.308 4.568 -5.535 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.263 6.816 -4.314 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.119 6.925 -6.021 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.652 8.088 -2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.981 7.249 -5.371 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.215 8.405 -3.235 1.00 0.00 H new ATOM 225 N SER A 17 0.301 3.857 -7.260 1.00 0.00 N ATOM 226 CA SER A 17 1.219 3.424 -8.307 1.00 0.00 C ATOM 227 C SER A 17 1.461 4.543 -9.315 1.00 0.00 C ATOM 228 O SER A 17 1.477 4.313 -10.524 1.00 0.00 O ATOM 229 CB SER A 17 0.666 2.189 -9.021 1.00 0.00 C ATOM 230 OG SER A 17 0.895 1.016 -8.260 1.00 0.00 O ATOM 0 H SER A 17 -0.666 3.565 -7.399 1.00 0.00 H new ATOM 0 HA SER A 17 2.170 3.169 -7.839 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.403 2.312 -9.192 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.136 2.089 -9.999 1.00 0.00 H new ATOM 0 HG SER A 17 1.663 1.155 -7.667 1.00 0.00 H new ATOM 236 N GLY A 18 1.648 5.758 -8.808 1.00 0.00 N ATOM 237 CA GLY A 18 1.885 6.896 -9.677 1.00 0.00 C ATOM 238 C GLY A 18 2.411 8.101 -8.924 1.00 0.00 C ATOM 239 O GLY A 18 2.836 7.987 -7.774 1.00 0.00 O ATOM 0 H GLY A 18 1.640 5.974 -7.811 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.599 6.615 -10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.957 7.164 -10.181 1.00 0.00 H new ATOM 243 N PHE A 19 2.384 9.261 -9.572 1.00 0.00 N ATOM 244 CA PHE A 19 2.864 10.493 -8.956 1.00 0.00 C ATOM 245 C PHE A 19 1.739 11.518 -8.842 1.00 0.00 C ATOM 246 O PHE A 19 0.765 11.474 -9.593 1.00 0.00 O ATOM 247 CB PHE A 19 4.021 11.077 -9.769 1.00 0.00 C ATOM 248 CG PHE A 19 5.088 10.073 -10.101 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.064 9.748 -9.172 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.114 9.454 -11.341 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.047 8.825 -9.476 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.095 8.530 -11.649 1.00 0.00 C ATOM 253 CZ PHE A 19 7.062 8.215 -10.714 1.00 0.00 C ATOM 0 H PHE A 19 2.035 9.374 -10.524 1.00 0.00 H new ATOM 0 HA PHE A 19 3.218 10.255 -7.953 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.628 11.497 -10.695 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.468 11.899 -9.210 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.056 10.221 -8.201 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.359 9.696 -12.075 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.803 8.581 -8.745 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.105 8.055 -12.619 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.829 7.492 -10.951 1.00 0.00 H new ATOM 263 N PHE A 20 1.882 12.440 -7.896 1.00 0.00 N ATOM 264 CA PHE A 20 0.878 13.476 -7.681 1.00 0.00 C ATOM 265 C PHE A 20 1.392 14.835 -8.145 1.00 0.00 C ATOM 266 O PHE A 20 2.215 15.463 -7.476 1.00 0.00 O ATOM 267 CB PHE A 20 0.491 13.542 -6.202 1.00 0.00 C ATOM 268 CG PHE A 20 -0.596 14.536 -5.911 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.305 15.885 -5.790 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.909 14.121 -5.758 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.304 16.802 -5.521 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.913 15.034 -5.490 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.609 16.376 -5.372 1.00 0.00 C ATOM 0 H PHE A 20 2.683 12.491 -7.266 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.004 13.220 -8.269 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.166 12.554 -5.875 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.373 13.798 -5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.714 16.224 -5.907 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.151 13.073 -5.849 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.064 17.851 -5.427 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.933 14.698 -5.373 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.391 17.091 -5.163 1.00 0.00 H new ATOM 283 N VAL A 21 0.901 15.286 -9.295 1.00 0.00 N ATOM 284 CA VAL A 21 1.309 16.572 -9.849 1.00 0.00 C ATOM 285 C VAL A 21 0.097 17.413 -10.237 1.00 0.00 C ATOM 286 O VAL A 21 -1.024 16.910 -10.305 1.00 0.00 O ATOM 287 CB VAL A 21 2.210 16.389 -11.085 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.495 15.668 -10.707 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.469 15.636 -12.178 1.00 0.00 C ATOM 0 H VAL A 21 0.220 14.780 -9.861 1.00 0.00 H new ATOM 0 HA VAL A 21 1.871 17.088 -9.071 1.00 0.00 H new ATOM 0 HB VAL A 21 2.474 17.374 -11.469 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.119 15.548 -11.593 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.034 16.252 -9.960 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.255 14.687 -10.297 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.121 15.516 -13.043 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.173 14.654 -11.807 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.581 16.197 -12.468 1.00 0.00 H new ATOM 299 N ASP A 22 0.332 18.695 -10.491 1.00 0.00 N ATOM 300 CA ASP A 22 -0.740 19.606 -10.875 1.00 0.00 C ATOM 301 C ASP A 22 -1.922 19.489 -9.917 1.00 0.00 C ATOM 302 O ASP A 22 -3.078 19.494 -10.337 1.00 0.00 O ATOM 303 CB ASP A 22 -1.197 19.318 -12.305 1.00 0.00 C ATOM 304 CG ASP A 22 -1.838 20.525 -12.963 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.052 20.737 -12.760 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.125 21.257 -13.680 1.00 0.00 O ATOM 0 H ASP A 22 1.254 19.127 -10.438 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.353 20.624 -10.824 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.341 18.996 -12.899 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.908 18.492 -12.297 1.00 0.00 H new ATOM 311 N GLY A 23 -1.622 19.381 -8.625 1.00 0.00 N ATOM 312 CA GLY A 23 -2.670 19.263 -7.628 1.00 0.00 C ATOM 313 C GLY A 23 -3.595 18.092 -7.896 1.00 0.00 C ATOM 314 O GLY A 23 -4.808 18.195 -7.713 1.00 0.00 O ATOM 0 H GLY A 23 -0.673 19.373 -8.252 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.219 19.148 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.252 20.184 -7.606 1.00 0.00 H new ATOM 318 N LYS A 24 -3.021 16.975 -8.330 1.00 0.00 N ATOM 319 CA LYS A 24 -3.801 15.779 -8.623 1.00 0.00 C ATOM 320 C LYS A 24 -2.891 14.569 -8.816 1.00 0.00 C ATOM 321 O LYS A 24 -1.667 14.687 -8.758 1.00 0.00 O ATOM 322 CB LYS A 24 -4.652 15.994 -9.878 1.00 0.00 C ATOM 323 CG LYS A 24 -6.015 16.599 -9.591 1.00 0.00 C ATOM 324 CD LYS A 24 -7.031 16.214 -10.654 1.00 0.00 C ATOM 325 CE LYS A 24 -6.858 17.044 -11.916 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.451 18.402 -11.772 1.00 0.00 N ATOM 0 H LYS A 24 -2.018 16.873 -8.487 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.457 15.587 -7.774 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.112 16.645 -10.566 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.787 15.038 -10.384 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.364 16.264 -8.614 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.930 17.685 -9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.924 15.156 -10.895 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.039 16.351 -10.262 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.797 17.134 -12.149 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.326 16.530 -12.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.327 18.931 -12.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.465 18.317 -11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.975 18.908 -10.998 1.00 0.00 H new ATOM 340 N PHE A 25 -3.496 13.410 -9.047 1.00 0.00 N ATOM 341 CA PHE A 25 -2.740 12.179 -9.248 1.00 0.00 C ATOM 342 C PHE A 25 -2.679 11.815 -10.729 1.00 0.00 C ATOM 343 O PHE A 25 -3.315 12.457 -11.565 1.00 0.00 O ATOM 344 CB PHE A 25 -3.370 11.033 -8.455 1.00 0.00 C ATOM 345 CG PHE A 25 -3.216 11.177 -6.968 1.00 0.00 C ATOM 346 CD1 PHE A 25 -2.067 10.737 -6.330 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.221 11.752 -6.206 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.922 10.870 -4.962 1.00 0.00 C ATOM 349 CE2 PHE A 25 -4.082 11.886 -4.838 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.931 11.443 -4.215 1.00 0.00 C ATOM 0 H PHE A 25 -4.508 13.296 -9.100 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.724 12.343 -8.890 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.431 10.974 -8.698 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.918 10.092 -8.770 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.275 10.285 -6.909 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.123 12.099 -6.687 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.020 10.526 -4.478 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.872 12.337 -4.256 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.821 11.545 -3.145 1.00 0.00 H new ATOM 360 N LEU A 26 -1.907 10.781 -11.045 1.00 0.00 N ATOM 361 CA LEU A 26 -1.761 10.330 -12.425 1.00 0.00 C ATOM 362 C LEU A 26 -2.122 8.854 -12.557 1.00 0.00 C ATOM 363 O LEU A 26 -2.602 8.413 -13.602 1.00 0.00 O ATOM 364 CB LEU A 26 -0.328 10.560 -12.909 1.00 0.00 C ATOM 365 CG LEU A 26 0.248 11.955 -12.662 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.711 12.010 -13.073 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.559 13.005 -13.414 1.00 0.00 C ATOM 0 H LEU A 26 -1.373 10.240 -10.365 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.445 10.910 -13.044 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.320 9.830 -12.423 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.290 10.357 -13.979 1.00 0.00 H new ATOM 0 HG LEU A 26 0.184 12.170 -11.595 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.103 13.010 -12.890 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.280 11.285 -12.491 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.800 11.774 -14.133 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.136 13.992 -13.227 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.526 12.792 -14.483 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.593 12.983 -13.071 1.00 0.00 H new ATOM 379 N CYS A 27 -1.891 8.096 -11.491 1.00 0.00 N ATOM 380 CA CYS A 27 -2.194 6.671 -11.485 1.00 0.00 C ATOM 381 C CYS A 27 -3.702 6.435 -11.476 1.00 0.00 C ATOM 382 O CYS A 27 -4.203 5.528 -12.142 1.00 0.00 O ATOM 383 CB CYS A 27 -1.555 5.996 -10.270 1.00 0.00 C ATOM 384 SG CYS A 27 -1.687 6.961 -8.729 1.00 0.00 S ATOM 0 H CYS A 27 -1.494 8.446 -10.619 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.780 6.234 -12.394 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.024 5.024 -10.119 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.502 5.812 -10.482 1.00 0.00 H new ATOM 389 N CYS A 28 -4.419 7.257 -10.718 1.00 0.00 N ATOM 390 CA CYS A 28 -5.869 7.139 -10.622 1.00 0.00 C ATOM 391 C CYS A 28 -6.549 8.439 -11.041 1.00 0.00 C ATOM 392 O CYS A 28 -7.716 8.443 -11.433 1.00 0.00 O ATOM 393 CB CYS A 28 -6.279 6.774 -9.194 1.00 0.00 C ATOM 394 SG CYS A 28 -5.370 7.684 -7.904 1.00 0.00 S ATOM 0 H CYS A 28 -4.020 8.012 -10.161 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.189 6.347 -11.299 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.346 6.963 -9.074 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.126 5.705 -9.046 1.00 0.00 H new ATOM 399 N GLN A 29 -5.811 9.541 -10.956 1.00 0.00 N ATOM 400 CA GLN A 29 -6.343 10.847 -11.326 1.00 0.00 C ATOM 401 C GLN A 29 -7.568 11.195 -10.485 1.00 0.00 C ATOM 402 O GLN A 29 -8.567 11.691 -11.004 1.00 0.00 O ATOM 403 CB GLN A 29 -6.707 10.871 -12.811 1.00 0.00 C ATOM 404 CG GLN A 29 -5.538 10.547 -13.729 1.00 0.00 C ATOM 405 CD GLN A 29 -4.759 11.780 -14.139 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.155 12.908 -13.840 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.642 11.573 -14.828 1.00 0.00 N ATOM 0 H GLN A 29 -4.843 9.555 -10.634 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.571 11.592 -11.136 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.509 10.156 -12.992 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.096 11.857 -13.066 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.868 9.850 -13.226 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.910 10.044 -14.621 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.351 10.622 -15.054 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.075 12.365 -15.131 1.00 0.00 H new ATOM 416 N GLN A 30 -7.480 10.929 -9.186 1.00 0.00 N ATOM 417 CA GLN A 30 -8.582 11.213 -8.274 1.00 0.00 C ATOM 418 C GLN A 30 -8.709 12.712 -8.021 1.00 0.00 C ATOM 419 O GLN A 30 -7.840 13.492 -8.412 1.00 0.00 O ATOM 420 CB GLN A 30 -8.380 10.476 -6.949 1.00 0.00 C ATOM 421 CG GLN A 30 -8.637 8.980 -7.039 1.00 0.00 C ATOM 422 CD GLN A 30 -8.375 8.263 -5.729 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.292 7.723 -5.110 1.00 0.00 O ATOM 424 NE2 GLN A 30 -7.119 8.255 -5.299 1.00 0.00 N ATOM 0 H GLN A 30 -6.659 10.518 -8.742 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.503 10.863 -8.740 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.359 10.641 -6.603 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.044 10.906 -6.199 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.670 8.810 -7.341 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.003 8.552 -7.816 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.390 8.715 -5.844 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.883 7.788 -4.423 1.00 0.00 H new ATOM 433 N SER A 31 -9.795 13.107 -7.366 1.00 0.00 N ATOM 434 CA SER A 31 -10.036 14.514 -7.065 1.00 0.00 C ATOM 435 C SER A 31 -9.739 14.815 -5.598 1.00 0.00 C ATOM 436 O SER A 31 -10.479 15.545 -4.940 1.00 0.00 O ATOM 437 CB SER A 31 -11.483 14.886 -7.390 1.00 0.00 C ATOM 438 OG SER A 31 -12.373 14.380 -6.410 1.00 0.00 O ATOM 0 H SER A 31 -10.522 12.474 -7.033 1.00 0.00 H new ATOM 0 HA SER A 31 -9.367 15.112 -7.683 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.579 15.970 -7.447 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.752 14.490 -8.369 1.00 0.00 H new ATOM 0 HG SER A 31 -12.252 14.874 -5.572 1.00 0.00 H new ATOM 444 N CYS A 32 -8.650 14.245 -5.093 1.00 0.00 N ATOM 445 CA CYS A 32 -8.253 14.450 -3.706 1.00 0.00 C ATOM 446 C CYS A 32 -6.742 14.638 -3.594 1.00 0.00 C ATOM 447 O CYS A 32 -6.012 14.486 -4.573 1.00 0.00 O ATOM 448 CB CYS A 32 -8.694 13.264 -2.846 1.00 0.00 C ATOM 449 SG CYS A 32 -9.004 13.684 -1.102 1.00 0.00 S ATOM 0 H CYS A 32 -8.027 13.637 -5.624 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.742 15.355 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.602 12.838 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.927 12.491 -2.891 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.374 12.617 -0.458 1.00 0.00 H new ATOM 454 N LYS A 33 -6.281 14.970 -2.393 1.00 0.00 N ATOM 455 CA LYS A 33 -4.858 15.177 -2.151 1.00 0.00 C ATOM 456 C LYS A 33 -4.252 13.986 -1.415 1.00 0.00 C ATOM 457 O LYS A 33 -3.219 13.453 -1.822 1.00 0.00 O ATOM 458 CB LYS A 33 -4.639 16.456 -1.339 1.00 0.00 C ATOM 459 CG LYS A 33 -3.175 16.778 -1.093 1.00 0.00 C ATOM 460 CD LYS A 33 -2.562 17.523 -2.267 1.00 0.00 C ATOM 461 CE LYS A 33 -2.824 19.019 -2.176 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.947 19.675 -1.167 1.00 0.00 N ATOM 0 H LYS A 33 -6.872 15.101 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.362 15.276 -3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.103 17.292 -1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.147 16.359 -0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.081 17.381 -0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.623 15.854 -0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.488 17.342 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.973 17.137 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.660 19.476 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.868 19.190 -1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.032 20.708 -1.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.236 19.381 -0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.959 19.395 -1.331 1.00 0.00 H new ATOM 476 N ALA A 34 -4.901 13.574 -0.331 1.00 0.00 N ATOM 477 CA ALA A 34 -4.427 12.443 0.459 1.00 0.00 C ATOM 478 C ALA A 34 -5.376 11.256 0.343 1.00 0.00 C ATOM 479 O ALA A 34 -5.665 10.581 1.330 1.00 0.00 O ATOM 480 CB ALA A 34 -4.262 12.850 1.915 1.00 0.00 C ATOM 0 H ALA A 34 -5.756 14.006 0.020 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.457 12.138 0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.908 11.997 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.538 13.662 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.221 13.183 2.311 1.00 0.00 H new ATOM 486 N ALA A 35 -5.859 11.007 -0.870 1.00 0.00 N ATOM 487 CA ALA A 35 -6.776 9.901 -1.115 1.00 0.00 C ATOM 488 C ALA A 35 -6.088 8.558 -0.890 1.00 0.00 C ATOM 489 O ALA A 35 -4.863 8.469 -0.798 1.00 0.00 O ATOM 490 CB ALA A 35 -7.334 9.980 -2.529 1.00 0.00 C ATOM 0 H ALA A 35 -5.630 11.557 -1.698 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.600 9.981 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.017 9.148 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.870 10.921 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.515 9.928 -3.247 1.00 0.00 H new ATOM 496 N PRO A 36 -6.892 7.489 -0.798 1.00 0.00 N ATOM 497 CA PRO A 36 -6.382 6.131 -0.584 1.00 0.00 C ATOM 498 C PRO A 36 -5.639 5.592 -1.801 1.00 0.00 C ATOM 499 O PRO A 36 -5.860 6.040 -2.925 1.00 0.00 O ATOM 500 CB PRO A 36 -7.649 5.312 -0.324 1.00 0.00 C ATOM 501 CG PRO A 36 -8.735 6.069 -1.009 1.00 0.00 C ATOM 502 CD PRO A 36 -8.361 7.521 -0.899 1.00 0.00 C ATOM 0 HA PRO A 36 -5.659 6.092 0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.557 4.302 -0.724 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.846 5.215 0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.823 5.767 -2.053 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.700 5.878 -0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.692 8.088 -1.769 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.814 7.987 -0.024 1.00 0.00 H new ATOM 510 N GLY A 37 -4.756 4.625 -1.569 1.00 0.00 N ATOM 511 CA GLY A 37 -3.994 4.039 -2.657 1.00 0.00 C ATOM 512 C GLY A 37 -4.878 3.363 -3.685 1.00 0.00 C ATOM 513 O GLY A 37 -5.256 2.202 -3.523 1.00 0.00 O ATOM 0 H GLY A 37 -4.555 4.237 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.405 4.816 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.290 3.311 -2.253 1.00 0.00 H new ATOM 517 N CYS A 38 -5.210 4.090 -4.748 1.00 0.00 N ATOM 518 CA CYS A 38 -6.057 3.554 -5.806 1.00 0.00 C ATOM 519 C CYS A 38 -5.796 2.065 -6.012 1.00 0.00 C ATOM 520 O CYS A 38 -6.713 1.295 -6.298 1.00 0.00 O ATOM 521 CB CYS A 38 -5.815 4.311 -7.114 1.00 0.00 C ATOM 522 SG CYS A 38 -4.070 4.352 -7.636 1.00 0.00 S ATOM 0 H CYS A 38 -4.905 5.052 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.097 3.684 -5.505 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.409 3.850 -7.903 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.174 5.334 -7.001 1.00 0.00 H new ATOM 527 N THR A 39 -4.536 1.665 -5.863 1.00 0.00 N ATOM 528 CA THR A 39 -4.152 0.269 -6.032 1.00 0.00 C ATOM 529 C THR A 39 -4.622 -0.577 -4.854 1.00 0.00 C ATOM 530 O THR A 39 -3.819 -0.993 -4.018 1.00 0.00 O ATOM 531 CB THR A 39 -2.627 0.120 -6.182 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.148 0.991 -7.213 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.252 -1.318 -6.510 1.00 0.00 C ATOM 0 H THR A 39 -3.765 2.289 -5.626 1.00 0.00 H new ATOM 0 HA THR A 39 -4.635 -0.084 -6.944 1.00 0.00 H new ATOM 0 HB THR A 39 -2.163 0.392 -5.234 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.194 0.825 -7.365 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.170 -1.398 -6.611 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.591 -1.974 -5.708 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.727 -1.613 -7.446 1.00 0.00 H new ATOM 541 N LEU A 40 -5.924 -0.829 -4.795 1.00 0.00 N ATOM 542 CA LEU A 40 -6.500 -1.628 -3.719 1.00 0.00 C ATOM 543 C LEU A 40 -6.799 -3.047 -4.193 1.00 0.00 C ATOM 544 O LEU A 40 -7.009 -3.282 -5.383 1.00 0.00 O ATOM 545 CB LEU A 40 -7.781 -0.972 -3.199 1.00 0.00 C ATOM 546 CG LEU A 40 -8.647 -1.829 -2.276 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.035 -1.904 -0.886 1.00 0.00 C ATOM 548 CD2 LEU A 40 -10.063 -1.275 -2.208 1.00 0.00 C ATOM 0 H LEU A 40 -6.601 -0.492 -5.479 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.771 -1.681 -2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.508 -0.061 -2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.385 -0.672 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.692 -2.838 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.666 -2.518 -0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.041 -2.347 -0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.959 -0.900 -0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.666 -1.897 -1.547 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.037 -0.256 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.502 -1.275 -3.206 1.00 0.00 H new ATOM 560 N TRP A 41 -6.819 -3.986 -3.254 1.00 0.00 N ATOM 561 CA TRP A 41 -7.095 -5.382 -3.576 1.00 0.00 C ATOM 562 C TRP A 41 -8.572 -5.703 -3.383 1.00 0.00 C ATOM 563 O TRP A 41 -8.921 -6.710 -2.768 1.00 0.00 O ATOM 564 CB TRP A 41 -6.241 -6.305 -2.707 1.00 0.00 C ATOM 565 CG TRP A 41 -4.816 -5.857 -2.584 1.00 0.00 C ATOM 566 CD1 TRP A 41 -4.101 -5.707 -1.431 1.00 0.00 C ATOM 567 CD2 TRP A 41 -3.936 -5.500 -3.655 1.00 0.00 C ATOM 568 NE1 TRP A 41 -2.827 -5.276 -1.719 1.00 0.00 N ATOM 569 CE2 TRP A 41 -2.702 -5.143 -3.076 1.00 0.00 C ATOM 570 CE3 TRP A 41 -4.068 -5.448 -5.044 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -1.610 -4.740 -3.842 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -2.984 -5.047 -5.802 1.00 0.00 C ATOM 573 CH2 TRP A 41 -1.768 -4.698 -5.201 1.00 0.00 C ATOM 0 H TRP A 41 -6.648 -3.807 -2.265 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.842 -5.545 -4.624 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -6.682 -6.366 -1.712 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -6.263 -7.310 -3.127 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.480 -5.899 -0.438 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.095 -5.087 -1.034 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -5.001 -5.716 -5.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.672 -4.470 -3.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -3.076 -5.002 -6.877 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -0.939 -4.390 -5.821 1.00 0.00 H new ATOM 584 N GLU A 42 -9.435 -4.842 -3.914 1.00 0.00 N ATOM 585 CA GLU A 42 -10.876 -5.037 -3.797 1.00 0.00 C ATOM 586 C GLU A 42 -11.339 -6.205 -4.662 1.00 0.00 C ATOM 587 O GLU A 42 -10.842 -6.406 -5.770 1.00 0.00 O ATOM 588 CB GLU A 42 -11.619 -3.762 -4.203 1.00 0.00 C ATOM 589 CG GLU A 42 -11.377 -3.349 -5.645 1.00 0.00 C ATOM 590 CD GLU A 42 -12.284 -2.217 -6.088 1.00 0.00 C ATOM 591 OE1 GLU A 42 -13.519 -2.364 -5.962 1.00 0.00 O ATOM 592 OE2 GLU A 42 -11.761 -1.187 -6.559 1.00 0.00 O ATOM 0 H GLU A 42 -9.162 -4.004 -4.428 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.103 -5.266 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -12.688 -3.911 -4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -11.314 -2.949 -3.545 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.337 -3.043 -5.762 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.531 -4.209 -6.296 1.00 0.00 H new ATOM 599 N ALA A 43 -12.293 -6.973 -4.148 1.00 0.00 N ATOM 600 CA ALA A 43 -12.824 -8.120 -4.873 1.00 0.00 C ATOM 601 C ALA A 43 -14.200 -7.813 -5.456 1.00 0.00 C ATOM 602 O ALA A 43 -15.119 -8.628 -5.367 1.00 0.00 O ATOM 603 CB ALA A 43 -12.896 -9.336 -3.959 1.00 0.00 C ATOM 0 H ALA A 43 -12.714 -6.822 -3.232 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.148 -8.339 -5.700 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -13.295 -10.185 -4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.897 -9.577 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -13.548 -9.117 -3.113 1.00 0.00 H new ATOM 609 N TYR A 44 -14.334 -6.633 -6.050 1.00 0.00 N ATOM 610 CA TYR A 44 -15.599 -6.217 -6.645 1.00 0.00 C ATOM 611 C TYR A 44 -16.666 -6.019 -5.572 1.00 0.00 C ATOM 612 O TYR A 44 -17.815 -6.428 -5.741 1.00 0.00 O ATOM 613 CB TYR A 44 -16.072 -7.253 -7.666 1.00 0.00 C ATOM 614 CG TYR A 44 -17.223 -6.776 -8.522 1.00 0.00 C ATOM 615 CD1 TYR A 44 -17.170 -5.551 -9.174 1.00 0.00 C ATOM 616 CD2 TYR A 44 -18.366 -7.551 -8.679 1.00 0.00 C ATOM 617 CE1 TYR A 44 -18.219 -5.110 -9.957 1.00 0.00 C ATOM 618 CE2 TYR A 44 -19.419 -7.121 -9.462 1.00 0.00 C ATOM 619 CZ TYR A 44 -19.341 -5.900 -10.098 1.00 0.00 C ATOM 620 OH TYR A 44 -20.390 -5.467 -10.878 1.00 0.00 O ATOM 0 H TYR A 44 -13.583 -5.948 -6.133 1.00 0.00 H new ATOM 0 HA TYR A 44 -15.438 -5.266 -7.152 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -15.236 -7.522 -8.312 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -16.372 -8.159 -7.140 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -16.292 -4.931 -9.067 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -18.432 -8.506 -8.180 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -18.161 -4.154 -10.455 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -20.299 -7.737 -9.576 1.00 0.00 H new ATOM 0 HH TYR A 44 -21.101 -6.141 -10.873 1.00 0.00 H new ATOM 630 N SER A 45 -16.278 -5.388 -4.469 1.00 0.00 N ATOM 631 CA SER A 45 -17.198 -5.138 -3.366 1.00 0.00 C ATOM 632 C SER A 45 -17.449 -3.642 -3.198 1.00 0.00 C ATOM 633 O SER A 45 -17.490 -3.131 -2.079 1.00 0.00 O ATOM 634 CB SER A 45 -16.643 -5.724 -2.066 1.00 0.00 C ATOM 635 OG SER A 45 -16.938 -7.105 -1.964 1.00 0.00 O ATOM 0 H SER A 45 -15.332 -5.040 -4.315 1.00 0.00 H new ATOM 0 HA SER A 45 -18.145 -5.624 -3.598 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.564 -5.575 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.068 -5.194 -1.214 1.00 0.00 H new ATOM 0 HG SER A 45 -16.572 -7.457 -1.126 1.00 0.00 H new ATOM 641 N GLY A 46 -17.618 -2.946 -4.317 1.00 0.00 N ATOM 642 CA GLY A 46 -17.863 -1.516 -4.272 1.00 0.00 C ATOM 643 C GLY A 46 -18.757 -1.045 -5.403 1.00 0.00 C ATOM 644 O GLY A 46 -18.848 -1.678 -6.455 1.00 0.00 O ATOM 0 H GLY A 46 -17.590 -3.346 -5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -18.323 -1.259 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -16.912 -0.986 -4.320 1.00 0.00 H new ATOM 648 N PRO A 47 -19.439 0.089 -5.189 1.00 0.00 N ATOM 649 CA PRO A 47 -20.344 0.669 -6.186 1.00 0.00 C ATOM 650 C PRO A 47 -19.596 1.229 -7.391 1.00 0.00 C ATOM 651 O PRO A 47 -18.378 1.087 -7.500 1.00 0.00 O ATOM 652 CB PRO A 47 -21.043 1.794 -5.420 1.00 0.00 C ATOM 653 CG PRO A 47 -20.088 2.165 -4.337 1.00 0.00 C ATOM 654 CD PRO A 47 -19.379 0.895 -3.958 1.00 0.00 C ATOM 0 HA PRO A 47 -21.028 -0.074 -6.596 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -21.254 2.643 -6.070 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -21.997 1.461 -5.010 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -19.380 2.919 -4.682 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -20.614 2.589 -3.481 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -18.350 1.085 -3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -19.871 0.393 -3.125 1.00 0.00 H new ATOM 662 N SER A 48 -20.333 1.867 -8.295 1.00 0.00 N ATOM 663 CA SER A 48 -19.740 2.446 -9.495 1.00 0.00 C ATOM 664 C SER A 48 -19.483 3.938 -9.308 1.00 0.00 C ATOM 665 O SER A 48 -20.072 4.576 -8.434 1.00 0.00 O ATOM 666 CB SER A 48 -20.653 2.223 -10.700 1.00 0.00 C ATOM 667 OG SER A 48 -20.141 2.865 -11.855 1.00 0.00 O ATOM 0 H SER A 48 -21.342 1.996 -8.219 1.00 0.00 H new ATOM 0 HA SER A 48 -18.786 1.949 -9.674 1.00 0.00 H new ATOM 0 HB2 SER A 48 -20.755 1.154 -10.890 1.00 0.00 H new ATOM 0 HB3 SER A 48 -21.650 2.605 -10.480 1.00 0.00 H new ATOM 0 HG SER A 48 -20.743 2.705 -12.612 1.00 0.00 H new ATOM 673 N SER A 49 -18.598 4.488 -10.133 1.00 0.00 N ATOM 674 CA SER A 49 -18.259 5.905 -10.057 1.00 0.00 C ATOM 675 C SER A 49 -17.635 6.385 -11.363 1.00 0.00 C ATOM 676 O SER A 49 -17.369 5.592 -12.265 1.00 0.00 O ATOM 677 CB SER A 49 -17.299 6.159 -8.894 1.00 0.00 C ATOM 678 OG SER A 49 -16.020 5.606 -9.159 1.00 0.00 O ATOM 0 H SER A 49 -18.103 3.974 -10.862 1.00 0.00 H new ATOM 0 HA SER A 49 -19.178 6.465 -9.888 1.00 0.00 H new ATOM 0 HB2 SER A 49 -17.207 7.231 -8.722 1.00 0.00 H new ATOM 0 HB3 SER A 49 -17.705 5.723 -7.981 1.00 0.00 H new ATOM 0 HG SER A 49 -15.424 5.783 -8.402 1.00 0.00 H new ATOM 684 N GLY A 50 -17.401 7.690 -11.456 1.00 0.00 N ATOM 685 CA GLY A 50 -16.809 8.255 -12.655 1.00 0.00 C ATOM 686 C GLY A 50 -15.616 7.457 -13.143 1.00 0.00 C ATOM 687 O GLY A 50 -15.087 7.764 -14.210 1.00 0.00 O ATOM 0 H GLY A 50 -17.611 8.367 -10.722 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -17.561 8.297 -13.443 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -16.499 9.281 -12.455 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.417 6.606 -7.411 1.00 0.00 ZN