USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 313 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -115:sc= -0.117 (180deg=-1.15) USER MOD Single : A 1 GLY N :NH3+ 178:sc= 0 (180deg=-0.00343) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 130:sc= -0.017 USER MOD Single : A 23 ASN : amide:sc= -1.32 K(o=-1.3,f=-5.7!) USER MOD Single : A 24 SER OG : rot -70:sc= 0.189 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.389 X(o=-0.39,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -56:sc= 0.0586 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.065 -13.869 -1.095 1.00 0.00 N ATOM 2 CA GLY A 1 0.237 -14.906 -1.682 1.00 0.00 C ATOM 3 C GLY A 1 -0.570 -15.661 -0.644 1.00 0.00 C ATOM 4 O GLY A 1 -0.631 -16.890 -0.669 1.00 0.00 O ATOM 0 H1 GLY A 1 1.622 -13.405 -1.841 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.460 -13.165 -0.627 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.708 -14.292 -0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.440 -14.458 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.870 -15.607 -2.226 1.00 0.00 H new ATOM 8 N SER A 2 -1.190 -14.924 0.272 1.00 0.00 N ATOM 9 CA SER A 2 -1.992 -15.532 1.327 1.00 0.00 C ATOM 10 C SER A 2 -3.425 -15.760 0.856 1.00 0.00 C ATOM 11 O SER A 2 -3.926 -16.885 0.879 1.00 0.00 O ATOM 12 CB SER A 2 -1.989 -14.646 2.574 1.00 0.00 C ATOM 13 OG SER A 2 -0.703 -14.608 3.169 1.00 0.00 O ATOM 0 H SER A 2 -1.152 -13.905 0.305 1.00 0.00 H new ATOM 0 HA SER A 2 -1.550 -16.497 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.300 -13.636 2.307 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.715 -15.023 3.294 1.00 0.00 H new ATOM 0 HG SER A 2 -0.727 -14.034 3.963 1.00 0.00 H new ATOM 19 N SER A 3 -4.080 -14.685 0.429 1.00 0.00 N ATOM 20 CA SER A 3 -5.457 -14.766 -0.044 1.00 0.00 C ATOM 21 C SER A 3 -5.653 -15.986 -0.938 1.00 0.00 C ATOM 22 O SER A 3 -4.735 -16.410 -1.640 1.00 0.00 O ATOM 23 CB SER A 3 -5.832 -13.495 -0.807 1.00 0.00 C ATOM 24 OG SER A 3 -5.008 -13.322 -1.947 1.00 0.00 O ATOM 0 H SER A 3 -3.679 -13.748 0.401 1.00 0.00 H new ATOM 0 HA SER A 3 -6.108 -14.865 0.824 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.877 -13.546 -1.114 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.735 -12.631 -0.150 1.00 0.00 H new ATOM 0 HG SER A 3 -5.269 -12.503 -2.418 1.00 0.00 H new ATOM 30 N GLY A 4 -6.858 -16.548 -0.908 1.00 0.00 N ATOM 31 CA GLY A 4 -7.154 -17.714 -1.720 1.00 0.00 C ATOM 32 C GLY A 4 -7.799 -17.351 -3.042 1.00 0.00 C ATOM 33 O GLY A 4 -8.431 -16.302 -3.165 1.00 0.00 O ATOM 0 H GLY A 4 -7.634 -16.216 -0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.233 -18.265 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.816 -18.380 -1.167 1.00 0.00 H new ATOM 37 N SER A 5 -7.638 -18.219 -4.036 1.00 0.00 N ATOM 38 CA SER A 5 -8.205 -17.982 -5.358 1.00 0.00 C ATOM 39 C SER A 5 -9.616 -17.412 -5.250 1.00 0.00 C ATOM 40 O SER A 5 -9.946 -16.417 -5.895 1.00 0.00 O ATOM 41 CB SER A 5 -8.228 -19.281 -6.167 1.00 0.00 C ATOM 42 OG SER A 5 -8.259 -19.014 -7.558 1.00 0.00 O ATOM 0 H SER A 5 -7.119 -19.093 -3.950 1.00 0.00 H new ATOM 0 HA SER A 5 -7.576 -17.254 -5.871 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.348 -19.878 -5.928 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.100 -19.872 -5.887 1.00 0.00 H new ATOM 0 HG SER A 5 -8.271 -19.860 -8.053 1.00 0.00 H new ATOM 48 N SER A 6 -10.444 -18.050 -4.429 1.00 0.00 N ATOM 49 CA SER A 6 -11.821 -17.610 -4.238 1.00 0.00 C ATOM 50 C SER A 6 -11.894 -16.485 -3.211 1.00 0.00 C ATOM 51 O SER A 6 -11.137 -16.464 -2.241 1.00 0.00 O ATOM 52 CB SER A 6 -12.696 -18.783 -3.790 1.00 0.00 C ATOM 53 OG SER A 6 -12.706 -19.813 -4.763 1.00 0.00 O ATOM 0 H SER A 6 -10.185 -18.873 -3.885 1.00 0.00 H new ATOM 0 HA SER A 6 -12.192 -17.233 -5.191 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.325 -19.176 -2.843 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.714 -18.435 -3.614 1.00 0.00 H new ATOM 0 HG SER A 6 -13.271 -20.551 -4.452 1.00 0.00 H new ATOM 59 N GLY A 7 -12.812 -15.549 -3.431 1.00 0.00 N ATOM 60 CA GLY A 7 -12.968 -14.433 -2.517 1.00 0.00 C ATOM 61 C GLY A 7 -14.023 -13.448 -2.980 1.00 0.00 C ATOM 62 O GLY A 7 -14.790 -13.733 -3.901 1.00 0.00 O ATOM 0 H GLY A 7 -13.451 -15.544 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.236 -14.810 -1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.014 -13.917 -2.413 1.00 0.00 H new ATOM 66 N THR A 8 -14.066 -12.283 -2.340 1.00 0.00 N ATOM 67 CA THR A 8 -15.037 -11.254 -2.689 1.00 0.00 C ATOM 68 C THR A 8 -14.354 -10.046 -3.321 1.00 0.00 C ATOM 69 O THR A 8 -14.591 -9.725 -4.484 1.00 0.00 O ATOM 70 CB THR A 8 -15.833 -10.791 -1.454 1.00 0.00 C ATOM 71 OG1 THR A 8 -16.309 -11.927 -0.724 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.009 -9.918 -1.865 1.00 0.00 C ATOM 0 H THR A 8 -13.439 -12.029 -1.577 1.00 0.00 H new ATOM 0 HA THR A 8 -15.724 -11.698 -3.409 1.00 0.00 H new ATOM 0 HB THR A 8 -15.169 -10.204 -0.820 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.812 -11.624 0.060 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.556 -9.603 -0.977 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.642 -9.039 -2.396 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.673 -10.485 -2.518 1.00 0.00 H new ATOM 80 N GLY A 9 -13.503 -9.380 -2.546 1.00 0.00 N ATOM 81 CA GLY A 9 -12.799 -8.215 -3.048 1.00 0.00 C ATOM 82 C GLY A 9 -11.343 -8.191 -2.625 1.00 0.00 C ATOM 83 O GLY A 9 -11.020 -7.771 -1.515 1.00 0.00 O ATOM 0 H GLY A 9 -13.289 -9.627 -1.580 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.858 -8.199 -4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.294 -7.313 -2.689 1.00 0.00 H new ATOM 87 N GLU A 10 -10.463 -8.644 -3.513 1.00 0.00 N ATOM 88 CA GLU A 10 -9.034 -8.675 -3.224 1.00 0.00 C ATOM 89 C GLU A 10 -8.546 -7.309 -2.751 1.00 0.00 C ATOM 90 O GLU A 10 -8.874 -6.280 -3.343 1.00 0.00 O ATOM 91 CB GLU A 10 -8.250 -9.108 -4.464 1.00 0.00 C ATOM 92 CG GLU A 10 -8.323 -8.112 -5.609 1.00 0.00 C ATOM 93 CD GLU A 10 -7.454 -6.892 -5.378 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.362 -7.043 -4.790 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.865 -5.785 -5.785 1.00 0.00 O ATOM 0 H GLU A 10 -10.714 -8.994 -4.437 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.866 -9.398 -2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.206 -9.257 -4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.630 -10.071 -4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.015 -8.603 -6.532 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.357 -7.796 -5.745 1.00 0.00 H new ATOM 102 N LYS A 11 -7.759 -7.307 -1.680 1.00 0.00 N ATOM 103 CA LYS A 11 -7.223 -6.069 -1.126 1.00 0.00 C ATOM 104 C LYS A 11 -6.970 -5.045 -2.227 1.00 0.00 C ATOM 105 O LYS A 11 -5.930 -5.049 -2.886 1.00 0.00 O ATOM 106 CB LYS A 11 -5.925 -6.347 -0.365 1.00 0.00 C ATOM 107 CG LYS A 11 -4.814 -6.901 -1.240 1.00 0.00 C ATOM 108 CD LYS A 11 -3.787 -7.665 -0.421 1.00 0.00 C ATOM 109 CE LYS A 11 -2.843 -8.459 -1.310 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.895 -7.574 -2.042 1.00 0.00 N ATOM 0 H LYS A 11 -7.478 -8.149 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.961 -5.659 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.582 -5.423 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.129 -7.054 0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.240 -7.560 -1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.324 -6.083 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.213 -6.966 0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.297 -8.341 0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.282 -9.168 -0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.422 -9.042 -2.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.361 -8.135 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.426 -6.828 -2.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.234 -7.139 -1.367 1.00 0.00 H new ATOM 124 N PRO A 12 -7.942 -4.144 -2.434 1.00 0.00 N ATOM 125 CA PRO A 12 -7.847 -3.095 -3.454 1.00 0.00 C ATOM 126 C PRO A 12 -6.806 -2.037 -3.102 1.00 0.00 C ATOM 127 O PRO A 12 -6.587 -1.092 -3.860 1.00 0.00 O ATOM 128 CB PRO A 12 -9.249 -2.482 -3.465 1.00 0.00 C ATOM 129 CG PRO A 12 -9.795 -2.759 -2.107 1.00 0.00 C ATOM 130 CD PRO A 12 -9.210 -4.079 -1.686 1.00 0.00 C ATOM 0 HA PRO A 12 -7.533 -3.493 -4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.211 -1.411 -3.665 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.871 -2.930 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.520 -1.970 -1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.884 -2.803 -2.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.044 -4.120 -0.609 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.869 -4.910 -1.939 1.00 0.00 H new ATOM 138 N TYR A 13 -6.168 -2.203 -1.949 1.00 0.00 N ATOM 139 CA TYR A 13 -5.151 -1.261 -1.496 1.00 0.00 C ATOM 140 C TYR A 13 -3.821 -1.968 -1.256 1.00 0.00 C ATOM 141 O TYR A 13 -3.634 -2.637 -0.240 1.00 0.00 O ATOM 142 CB TYR A 13 -5.608 -0.562 -0.214 1.00 0.00 C ATOM 143 CG TYR A 13 -6.895 0.215 -0.374 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.888 1.519 -0.853 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.120 -0.356 -0.047 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.061 2.233 -0.999 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.298 0.350 -0.191 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.264 1.644 -0.668 1.00 0.00 C ATOM 149 OH TYR A 13 -10.435 2.352 -0.814 1.00 0.00 O ATOM 0 H TYR A 13 -6.337 -2.981 -1.311 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.009 -0.515 -2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.739 -1.308 0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.823 0.116 0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.949 1.983 -1.116 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.151 -1.369 0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.037 3.247 -1.370 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.241 -0.108 0.068 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.192 1.793 -0.538 1.00 0.00 H new ATOM 159 N LYS A 14 -2.899 -1.814 -2.200 1.00 0.00 N ATOM 160 CA LYS A 14 -1.584 -2.435 -2.094 1.00 0.00 C ATOM 161 C LYS A 14 -0.486 -1.378 -2.029 1.00 0.00 C ATOM 162 O LYS A 14 -0.257 -0.646 -2.993 1.00 0.00 O ATOM 163 CB LYS A 14 -1.339 -3.367 -3.283 1.00 0.00 C ATOM 164 CG LYS A 14 -1.659 -2.735 -4.627 1.00 0.00 C ATOM 165 CD LYS A 14 -1.149 -3.585 -5.778 1.00 0.00 C ATOM 166 CE LYS A 14 -1.917 -4.893 -5.888 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.290 -5.975 -5.079 1.00 0.00 N ATOM 0 H LYS A 14 -3.038 -1.264 -3.048 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.559 -3.017 -1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.295 -3.682 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.944 -4.266 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.737 -2.603 -4.721 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.211 -1.743 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.240 -3.029 -6.711 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.089 -3.795 -5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.944 -4.740 -5.556 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.962 -5.201 -6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.942 -6.724 -5.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.495 -5.585 -4.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.995 -6.373 -4.426 1.00 0.00 H new ATOM 181 N CYS A 15 0.191 -1.303 -0.888 1.00 0.00 N ATOM 182 CA CYS A 15 1.265 -0.336 -0.697 1.00 0.00 C ATOM 183 C CYS A 15 2.348 -0.511 -1.758 1.00 0.00 C ATOM 184 O CYS A 15 3.004 -1.550 -1.824 1.00 0.00 O ATOM 185 CB CYS A 15 1.873 -0.487 0.698 1.00 0.00 C ATOM 186 SG CYS A 15 2.934 0.906 1.201 1.00 0.00 S ATOM 0 H CYS A 15 0.014 -1.901 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 15 0.842 0.664 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.067 -0.597 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.458 -1.406 0.730 1.00 0.00 H new ATOM 191 N GLU A 16 2.530 0.514 -2.585 1.00 0.00 N ATOM 192 CA GLU A 16 3.533 0.473 -3.643 1.00 0.00 C ATOM 193 C GLU A 16 4.897 0.908 -3.115 1.00 0.00 C ATOM 194 O GLU A 16 5.640 1.619 -3.793 1.00 0.00 O ATOM 195 CB GLU A 16 3.114 1.371 -4.808 1.00 0.00 C ATOM 196 CG GLU A 16 3.916 1.134 -6.078 1.00 0.00 C ATOM 197 CD GLU A 16 3.261 1.742 -7.303 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.452 2.952 -7.540 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.556 1.005 -8.025 1.00 0.00 O ATOM 0 H GLU A 16 1.996 1.382 -2.543 1.00 0.00 H new ATOM 0 HA GLU A 16 3.610 -0.555 -3.997 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.057 1.208 -5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.222 2.414 -4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.914 1.556 -5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.039 0.062 -6.231 1.00 0.00 H new ATOM 206 N LYS A 17 5.221 0.476 -1.901 1.00 0.00 N ATOM 207 CA LYS A 17 6.495 0.819 -1.281 1.00 0.00 C ATOM 208 C LYS A 17 7.153 -0.415 -0.672 1.00 0.00 C ATOM 209 O LYS A 17 8.285 -0.760 -1.013 1.00 0.00 O ATOM 210 CB LYS A 17 6.290 1.885 -0.203 1.00 0.00 C ATOM 211 CG LYS A 17 5.853 3.231 -0.754 1.00 0.00 C ATOM 212 CD LYS A 17 6.961 3.892 -1.557 1.00 0.00 C ATOM 213 CE LYS A 17 6.483 5.177 -2.215 1.00 0.00 C ATOM 214 NZ LYS A 17 7.507 5.744 -3.135 1.00 0.00 N ATOM 0 H LYS A 17 4.618 -0.113 -1.327 1.00 0.00 H new ATOM 0 HA LYS A 17 7.152 1.215 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.542 1.532 0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.220 2.013 0.351 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.974 3.099 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.559 3.884 0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.806 4.109 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.319 3.202 -2.321 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.565 4.981 -2.770 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.240 5.910 -1.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.143 6.619 -3.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.374 5.955 -2.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.720 5.055 -3.884 1.00 0.00 H new ATOM 228 N CYS A 18 6.437 -1.078 0.230 1.00 0.00 N ATOM 229 CA CYS A 18 6.950 -2.274 0.886 1.00 0.00 C ATOM 230 C CYS A 18 6.248 -3.524 0.364 1.00 0.00 C ATOM 231 O CYS A 18 6.888 -4.537 0.084 1.00 0.00 O ATOM 232 CB CYS A 18 6.767 -2.168 2.402 1.00 0.00 C ATOM 233 SG CYS A 18 5.036 -1.960 2.929 1.00 0.00 S ATOM 0 H CYS A 18 5.499 -0.806 0.523 1.00 0.00 H new ATOM 0 HA CYS A 18 8.013 -2.355 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.173 -3.065 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.351 -1.325 2.770 1.00 0.00 H new ATOM 238 N GLY A 19 4.927 -3.445 0.236 1.00 0.00 N ATOM 239 CA GLY A 19 4.159 -4.576 -0.252 1.00 0.00 C ATOM 240 C GLY A 19 3.311 -5.212 0.832 1.00 0.00 C ATOM 241 O GLY A 19 3.536 -6.361 1.213 1.00 0.00 O ATOM 0 H GLY A 19 4.375 -2.618 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.515 -4.249 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.839 -5.323 -0.662 1.00 0.00 H new ATOM 245 N LYS A 20 2.334 -4.463 1.332 1.00 0.00 N ATOM 246 CA LYS A 20 1.448 -4.959 2.378 1.00 0.00 C ATOM 247 C LYS A 20 -0.008 -4.642 2.054 1.00 0.00 C ATOM 248 O LYS A 20 -0.300 -3.700 1.319 1.00 0.00 O ATOM 249 CB LYS A 20 1.827 -4.345 3.728 1.00 0.00 C ATOM 250 CG LYS A 20 3.030 -5.004 4.380 1.00 0.00 C ATOM 251 CD LYS A 20 2.771 -6.472 4.673 1.00 0.00 C ATOM 252 CE LYS A 20 3.803 -7.039 5.637 1.00 0.00 C ATOM 253 NZ LYS A 20 5.041 -7.472 4.932 1.00 0.00 N ATOM 0 H LYS A 20 2.136 -3.509 1.029 1.00 0.00 H new ATOM 0 HA LYS A 20 1.561 -6.042 2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.035 -3.284 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.974 -4.417 4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.897 -4.910 3.726 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.273 -4.484 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.773 -6.589 5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.791 -7.039 3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.055 -6.286 6.384 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.374 -7.887 6.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.719 -7.852 5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.805 -8.209 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.465 -6.658 4.443 1.00 0.00 H new ATOM 267 N GLY A 21 -0.920 -5.434 2.610 1.00 0.00 N ATOM 268 CA GLY A 21 -2.335 -5.220 2.369 1.00 0.00 C ATOM 269 C GLY A 21 -3.061 -4.708 3.597 1.00 0.00 C ATOM 270 O GLY A 21 -2.797 -5.153 4.714 1.00 0.00 O ATOM 0 H GLY A 21 -0.704 -6.220 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.458 -4.506 1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.791 -6.156 2.045 1.00 0.00 H new ATOM 274 N TYR A 22 -3.977 -3.768 3.391 1.00 0.00 N ATOM 275 CA TYR A 22 -4.741 -3.191 4.491 1.00 0.00 C ATOM 276 C TYR A 22 -6.240 -3.295 4.227 1.00 0.00 C ATOM 277 O TYR A 22 -7.041 -3.381 5.157 1.00 0.00 O ATOM 278 CB TYR A 22 -4.348 -1.728 4.700 1.00 0.00 C ATOM 279 CG TYR A 22 -2.955 -1.548 5.259 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.669 -1.868 6.580 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.925 -1.058 4.466 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.398 -1.705 7.096 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.650 -0.893 4.973 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.392 -1.218 6.288 1.00 0.00 C ATOM 285 OH TYR A 22 0.876 -1.054 6.797 1.00 0.00 O ATOM 0 H TYR A 22 -4.208 -3.389 2.473 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.510 -3.755 5.395 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.419 -1.202 3.748 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.065 -1.261 5.376 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.454 -2.251 7.215 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.124 -0.802 3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.193 -1.957 8.126 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.140 -0.512 4.343 1.00 0.00 H new ATOM 0 HH TYR A 22 1.526 -1.475 6.197 1.00 0.00 H new ATOM 295 N ASN A 23 -6.611 -3.286 2.951 1.00 0.00 N ATOM 296 CA ASN A 23 -8.014 -3.379 2.562 1.00 0.00 C ATOM 297 C ASN A 23 -8.810 -2.201 3.114 1.00 0.00 C ATOM 298 O ASN A 23 -10.020 -2.299 3.321 1.00 0.00 O ATOM 299 CB ASN A 23 -8.616 -4.695 3.060 1.00 0.00 C ATOM 300 CG ASN A 23 -9.940 -5.014 2.392 1.00 0.00 C ATOM 301 OD1 ASN A 23 -10.178 -4.631 1.247 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.809 -5.718 3.108 1.00 0.00 N ATOM 0 H ASN A 23 -5.960 -3.215 2.169 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.067 -3.352 1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.913 -5.507 2.873 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.760 -4.640 4.139 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.717 -5.962 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.569 -6.015 4.054 1.00 0.00 H new ATOM 309 N SER A 24 -8.123 -1.088 3.349 1.00 0.00 N ATOM 310 CA SER A 24 -8.766 0.109 3.879 1.00 0.00 C ATOM 311 C SER A 24 -7.876 1.334 3.688 1.00 0.00 C ATOM 312 O SER A 24 -6.843 1.474 4.342 1.00 0.00 O ATOM 313 CB SER A 24 -9.087 -0.074 5.364 1.00 0.00 C ATOM 314 OG SER A 24 -7.960 -0.556 6.074 1.00 0.00 O ATOM 0 H SER A 24 -7.122 -0.990 3.181 1.00 0.00 H new ATOM 0 HA SER A 24 -9.694 0.266 3.330 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.409 0.876 5.789 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.917 -0.771 5.477 1.00 0.00 H new ATOM 0 HG SER A 24 -7.789 -1.487 5.822 1.00 0.00 H new ATOM 320 N LYS A 25 -8.285 2.219 2.785 1.00 0.00 N ATOM 321 CA LYS A 25 -7.528 3.433 2.505 1.00 0.00 C ATOM 322 C LYS A 25 -7.118 4.129 3.800 1.00 0.00 C ATOM 323 O LYS A 25 -6.086 4.798 3.857 1.00 0.00 O ATOM 324 CB LYS A 25 -8.355 4.387 1.641 1.00 0.00 C ATOM 325 CG LYS A 25 -9.439 5.121 2.411 1.00 0.00 C ATOM 326 CD LYS A 25 -10.674 4.255 2.596 1.00 0.00 C ATOM 327 CE LYS A 25 -11.773 5.004 3.335 1.00 0.00 C ATOM 328 NZ LYS A 25 -13.044 4.229 3.370 1.00 0.00 N ATOM 0 H LYS A 25 -9.137 2.118 2.234 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.626 3.151 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.689 5.118 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.816 3.822 0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.055 5.421 3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.709 6.034 1.880 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.043 3.933 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.409 3.355 3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.448 5.214 4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.947 5.965 2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.768 4.773 3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.368 4.050 2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.885 3.323 3.854 1.00 0.00 H new ATOM 342 N PHE A 26 -7.933 3.966 4.837 1.00 0.00 N ATOM 343 CA PHE A 26 -7.655 4.578 6.131 1.00 0.00 C ATOM 344 C PHE A 26 -6.315 4.100 6.682 1.00 0.00 C ATOM 345 O PHE A 26 -5.529 4.891 7.203 1.00 0.00 O ATOM 346 CB PHE A 26 -8.773 4.253 7.123 1.00 0.00 C ATOM 347 CG PHE A 26 -8.493 4.731 8.520 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.329 6.081 8.784 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.395 3.829 9.568 1.00 0.00 C ATOM 350 CE1 PHE A 26 -8.070 6.523 10.068 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.137 4.266 10.854 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.975 5.614 11.104 1.00 0.00 C ATOM 0 H PHE A 26 -8.791 3.415 4.806 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.606 5.658 5.991 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.701 4.704 6.772 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.930 3.174 7.141 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.404 6.796 7.978 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.522 2.773 9.378 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.942 7.578 10.261 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.062 3.554 11.662 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.774 5.957 12.108 1.00 0.00 H new ATOM 362 N ASN A 27 -6.063 2.801 6.563 1.00 0.00 N ATOM 363 CA ASN A 27 -4.819 2.216 7.051 1.00 0.00 C ATOM 364 C ASN A 27 -3.667 2.513 6.095 1.00 0.00 C ATOM 365 O ASN A 27 -2.571 2.878 6.521 1.00 0.00 O ATOM 366 CB ASN A 27 -4.975 0.704 7.225 1.00 0.00 C ATOM 367 CG ASN A 27 -5.525 0.333 8.588 1.00 0.00 C ATOM 368 OD1 ASN A 27 -4.981 -0.533 9.274 1.00 0.00 O ATOM 369 ND2 ASN A 27 -6.609 0.988 8.988 1.00 0.00 N ATOM 0 H ASN A 27 -6.703 2.133 6.133 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.591 2.664 8.018 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.639 0.319 6.451 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.007 0.223 7.083 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.024 0.781 9.897 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.027 1.698 8.387 1.00 0.00 H new ATOM 376 N LEU A 28 -3.924 2.355 4.801 1.00 0.00 N ATOM 377 CA LEU A 28 -2.910 2.607 3.783 1.00 0.00 C ATOM 378 C LEU A 28 -2.447 4.060 3.823 1.00 0.00 C ATOM 379 O LEU A 28 -1.270 4.341 4.049 1.00 0.00 O ATOM 380 CB LEU A 28 -3.457 2.272 2.395 1.00 0.00 C ATOM 381 CG LEU A 28 -2.593 2.704 1.210 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.483 1.695 0.962 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.447 2.877 -0.038 1.00 0.00 C ATOM 0 H LEU A 28 -4.826 2.054 4.432 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.054 1.966 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.606 1.194 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.438 2.736 2.292 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.136 3.664 1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.879 2.020 0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.854 1.621 1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.919 0.720 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.815 3.185 -0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.933 1.932 -0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.205 3.639 0.143 1.00 0.00 H new ATOM 395 N ASP A 29 -3.381 4.978 3.605 1.00 0.00 N ATOM 396 CA ASP A 29 -3.071 6.403 3.619 1.00 0.00 C ATOM 397 C ASP A 29 -2.065 6.729 4.718 1.00 0.00 C ATOM 398 O ASP A 29 -0.983 7.249 4.449 1.00 0.00 O ATOM 399 CB ASP A 29 -4.346 7.223 3.817 1.00 0.00 C ATOM 400 CG ASP A 29 -4.086 8.716 3.785 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.808 9.294 4.858 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.158 9.308 2.688 1.00 0.00 O ATOM 0 H ASP A 29 -4.360 4.761 3.416 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.628 6.663 2.657 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.064 6.966 3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.801 6.957 4.771 1.00 0.00 H new ATOM 407 N MET A 30 -2.431 6.421 5.958 1.00 0.00 N ATOM 408 CA MET A 30 -1.560 6.681 7.099 1.00 0.00 C ATOM 409 C MET A 30 -0.227 5.956 6.942 1.00 0.00 C ATOM 410 O MET A 30 0.837 6.545 7.131 1.00 0.00 O ATOM 411 CB MET A 30 -2.241 6.246 8.398 1.00 0.00 C ATOM 412 CG MET A 30 -3.591 6.907 8.627 1.00 0.00 C ATOM 413 SD MET A 30 -3.454 8.680 8.927 1.00 0.00 S ATOM 414 CE MET A 30 -3.051 8.698 10.672 1.00 0.00 C ATOM 0 H MET A 30 -3.324 5.991 6.198 1.00 0.00 H new ATOM 0 HA MET A 30 -1.367 7.753 7.140 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.373 5.164 8.385 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.585 6.477 9.238 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.226 6.738 7.758 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.083 6.435 9.478 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.934 9.728 11.008 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.853 8.221 11.236 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.120 8.155 10.836 1.00 0.00 H new ATOM 424 N HIS A 31 -0.293 4.674 6.596 1.00 0.00 N ATOM 425 CA HIS A 31 0.909 3.869 6.414 1.00 0.00 C ATOM 426 C HIS A 31 1.898 4.570 5.488 1.00 0.00 C ATOM 427 O HIS A 31 3.048 4.803 5.857 1.00 0.00 O ATOM 428 CB HIS A 31 0.547 2.496 5.847 1.00 0.00 C ATOM 429 CG HIS A 31 1.736 1.621 5.591 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.676 1.327 6.557 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.134 0.973 4.471 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.602 0.539 6.041 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.296 0.308 4.777 1.00 0.00 N ATOM 0 H HIS A 31 -1.166 4.171 6.436 1.00 0.00 H new ATOM 0 HA HIS A 31 1.380 3.739 7.388 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.123 1.990 6.542 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.002 2.630 4.915 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.659 1.665 7.519 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.631 0.978 3.515 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.463 0.150 6.564 1.00 0.00 H new ATOM 441 N GLN A 32 1.441 4.903 4.285 1.00 0.00 N ATOM 442 CA GLN A 32 2.286 5.576 3.306 1.00 0.00 C ATOM 443 C GLN A 32 3.233 6.558 3.989 1.00 0.00 C ATOM 444 O GLN A 32 4.447 6.506 3.791 1.00 0.00 O ATOM 445 CB GLN A 32 1.426 6.311 2.277 1.00 0.00 C ATOM 446 CG GLN A 32 0.549 5.388 1.447 1.00 0.00 C ATOM 447 CD GLN A 32 0.006 6.062 0.202 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.107 7.287 0.145 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.334 5.264 -0.803 1.00 0.00 N ATOM 0 H GLN A 32 0.490 4.718 3.965 1.00 0.00 H new ATOM 0 HA GLN A 32 2.882 4.819 2.796 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.793 7.032 2.794 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.076 6.877 1.610 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.125 4.509 1.158 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.283 5.037 2.058 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.223 4.254 -0.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.706 5.661 -1.666 1.00 0.00 H new ATOM 458 N LYS A 33 2.670 7.453 4.794 1.00 0.00 N ATOM 459 CA LYS A 33 3.463 8.446 5.508 1.00 0.00 C ATOM 460 C LYS A 33 4.739 7.825 6.067 1.00 0.00 C ATOM 461 O LYS A 33 5.824 8.395 5.946 1.00 0.00 O ATOM 462 CB LYS A 33 2.644 9.063 6.643 1.00 0.00 C ATOM 463 CG LYS A 33 1.354 9.717 6.177 1.00 0.00 C ATOM 464 CD LYS A 33 1.575 11.167 5.782 1.00 0.00 C ATOM 465 CE LYS A 33 1.582 12.081 6.998 1.00 0.00 C ATOM 466 NZ LYS A 33 2.380 13.315 6.760 1.00 0.00 N ATOM 0 H LYS A 33 1.667 7.511 4.968 1.00 0.00 H new ATOM 0 HA LYS A 33 3.740 9.228 4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.406 8.288 7.371 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.253 9.806 7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.951 9.165 5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.611 9.665 6.972 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.522 11.260 5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.790 11.481 5.094 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.558 12.354 7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.991 11.544 7.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.360 13.911 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.363 13.056 6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.975 13.841 5.960 1.00 0.00 H new ATOM 480 N VAL A 34 4.603 6.652 6.678 1.00 0.00 N ATOM 481 CA VAL A 34 5.745 5.952 7.253 1.00 0.00 C ATOM 482 C VAL A 34 6.959 6.034 6.334 1.00 0.00 C ATOM 483 O VAL A 34 8.000 6.575 6.709 1.00 0.00 O ATOM 484 CB VAL A 34 5.418 4.472 7.524 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.664 3.722 7.968 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.314 4.352 8.564 1.00 0.00 C ATOM 0 H VAL A 34 3.713 6.167 6.787 1.00 0.00 H new ATOM 0 HA VAL A 34 5.975 6.444 8.198 1.00 0.00 H new ATOM 0 HB VAL A 34 5.063 4.021 6.597 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.413 2.678 8.155 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.421 3.779 7.186 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.052 4.171 8.882 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.096 3.299 8.743 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.638 4.819 9.494 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.416 4.852 8.201 1.00 0.00 H new ATOM 496 N HIS A 35 6.819 5.492 5.129 1.00 0.00 N ATOM 497 CA HIS A 35 7.904 5.504 4.154 1.00 0.00 C ATOM 498 C HIS A 35 8.322 6.934 3.824 1.00 0.00 C ATOM 499 O HIS A 35 9.508 7.224 3.660 1.00 0.00 O ATOM 500 CB HIS A 35 7.480 4.777 2.878 1.00 0.00 C ATOM 501 CG HIS A 35 6.830 3.452 3.132 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.469 2.409 3.768 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.588 3.004 2.833 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.650 1.376 3.847 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.501 1.711 3.288 1.00 0.00 N ATOM 0 H HIS A 35 5.965 5.039 4.804 1.00 0.00 H new ATOM 0 HA HIS A 35 8.758 4.986 4.591 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.790 5.410 2.321 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.356 4.628 2.246 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.425 2.432 4.122 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.810 3.560 2.330 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.881 0.420 4.293 1.00 0.00 H new ATOM 513 N THR A 36 7.340 7.825 3.727 1.00 0.00 N ATOM 514 CA THR A 36 7.605 9.224 3.414 1.00 0.00 C ATOM 515 C THR A 36 8.616 9.822 4.386 1.00 0.00 C ATOM 516 O THR A 36 9.769 10.060 4.029 1.00 0.00 O ATOM 517 CB THR A 36 6.314 10.063 3.453 1.00 0.00 C ATOM 518 OG1 THR A 36 5.314 9.460 2.624 1.00 0.00 O ATOM 519 CG2 THR A 36 6.579 11.485 2.984 1.00 0.00 C ATOM 0 H THR A 36 6.354 7.602 3.861 1.00 0.00 H new ATOM 0 HA THR A 36 8.016 9.250 2.405 1.00 0.00 H new ATOM 0 HB THR A 36 5.959 10.098 4.483 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.495 9.998 2.655 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.653 12.059 3.020 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.320 11.950 3.634 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.955 11.467 1.961 1.00 0.00 H new ATOM 527 N GLY A 37 8.175 10.063 5.617 1.00 0.00 N ATOM 528 CA GLY A 37 9.055 10.631 6.622 1.00 0.00 C ATOM 529 C GLY A 37 9.757 9.570 7.445 1.00 0.00 C ATOM 530 O GLY A 37 9.747 8.392 7.089 1.00 0.00 O ATOM 0 H GLY A 37 7.225 9.875 5.936 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.800 11.260 6.134 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.477 11.276 7.284 1.00 0.00 H new ATOM 534 N GLU A 38 10.370 9.988 8.548 1.00 0.00 N ATOM 535 CA GLU A 38 11.083 9.063 9.422 1.00 0.00 C ATOM 536 C GLU A 38 11.850 8.026 8.607 1.00 0.00 C ATOM 537 O GLU A 38 11.764 6.827 8.871 1.00 0.00 O ATOM 538 CB GLU A 38 10.104 8.363 10.367 1.00 0.00 C ATOM 539 CG GLU A 38 10.769 7.759 11.593 1.00 0.00 C ATOM 540 CD GLU A 38 9.766 7.306 12.636 1.00 0.00 C ATOM 541 OE1 GLU A 38 9.138 8.178 13.273 1.00 0.00 O ATOM 542 OE2 GLU A 38 9.609 6.080 12.817 1.00 0.00 O ATOM 0 H GLU A 38 10.387 10.960 8.857 1.00 0.00 H new ATOM 0 HA GLU A 38 11.798 9.638 10.011 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.348 9.079 10.690 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.585 7.576 9.821 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.380 6.909 11.289 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.442 8.493 12.036 1.00 0.00 H new ATOM 549 N ARG A 39 12.600 8.498 7.616 1.00 0.00 N ATOM 550 CA ARG A 39 13.381 7.612 6.762 1.00 0.00 C ATOM 551 C ARG A 39 14.009 6.484 7.576 1.00 0.00 C ATOM 552 O ARG A 39 14.422 6.668 8.721 1.00 0.00 O ATOM 553 CB ARG A 39 14.473 8.400 6.037 1.00 0.00 C ATOM 554 CG ARG A 39 14.023 8.985 4.708 1.00 0.00 C ATOM 555 CD ARG A 39 15.204 9.474 3.885 1.00 0.00 C ATOM 556 NE ARG A 39 14.780 10.089 2.630 1.00 0.00 N ATOM 557 CZ ARG A 39 15.618 10.660 1.772 1.00 0.00 C ATOM 558 NH1 ARG A 39 16.918 10.692 2.031 1.00 0.00 N ATOM 559 NH2 ARG A 39 15.155 11.199 0.651 1.00 0.00 N ATOM 0 H ARG A 39 12.683 9.488 7.385 1.00 0.00 H new ATOM 0 HA ARG A 39 12.708 7.174 6.025 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.815 9.209 6.683 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.328 7.746 5.865 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.473 8.231 4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 39 13.336 9.812 4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 39 15.777 10.196 4.467 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.869 8.637 3.672 1.00 0.00 H new ATOM 0 HE ARG A 39 13.786 10.080 2.400 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.277 10.277 2.891 1.00 0.00 H new ATOM 0 HH12 ARG A 39 17.559 11.131 1.370 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.156 11.175 0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.799 11.637 -0.008 1.00 0.00 H new ATOM 573 N PRO A 40 14.081 5.288 6.973 1.00 0.00 N ATOM 574 CA PRO A 40 14.657 4.107 7.624 1.00 0.00 C ATOM 575 C PRO A 40 16.167 4.220 7.799 1.00 0.00 C ATOM 576 O PRO A 40 16.813 3.302 8.303 1.00 0.00 O ATOM 577 CB PRO A 40 14.314 2.969 6.660 1.00 0.00 C ATOM 578 CG PRO A 40 14.166 3.628 5.332 1.00 0.00 C ATOM 579 CD PRO A 40 13.608 4.997 5.610 1.00 0.00 C ATOM 0 HA PRO A 40 14.265 3.964 8.631 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.101 2.215 6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.395 2.463 6.956 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.126 3.694 4.820 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.499 3.058 4.686 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.972 5.733 4.893 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.520 5.007 5.552 1.00 0.00 H new ATOM 587 N SER A 41 16.724 5.352 7.381 1.00 0.00 N ATOM 588 CA SER A 41 18.160 5.584 7.489 1.00 0.00 C ATOM 589 C SER A 41 18.935 4.604 6.614 1.00 0.00 C ATOM 590 O SER A 41 19.995 4.113 7.001 1.00 0.00 O ATOM 591 CB SER A 41 18.611 5.452 8.945 1.00 0.00 C ATOM 592 OG SER A 41 19.865 6.079 9.149 1.00 0.00 O ATOM 0 H SER A 41 16.203 6.123 6.964 1.00 0.00 H new ATOM 0 HA SER A 41 18.367 6.596 7.142 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.866 5.900 9.602 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.680 4.398 9.214 1.00 0.00 H new ATOM 0 HG SER A 41 20.524 5.702 8.529 1.00 0.00 H new ATOM 598 N GLY A 42 18.398 4.324 5.430 1.00 0.00 N ATOM 599 CA GLY A 42 19.052 3.404 4.518 1.00 0.00 C ATOM 600 C GLY A 42 18.091 2.390 3.930 1.00 0.00 C ATOM 601 O GLY A 42 18.111 1.209 4.279 1.00 0.00 O ATOM 0 H GLY A 42 17.522 4.718 5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.519 3.968 3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.850 2.881 5.045 1.00 0.00 H new ATOM 605 N PRO A 43 17.223 2.850 3.017 1.00 0.00 N ATOM 606 CA PRO A 43 16.233 1.991 2.361 1.00 0.00 C ATOM 607 C PRO A 43 16.874 1.000 1.396 1.00 0.00 C ATOM 608 O PRO A 43 17.051 1.296 0.214 1.00 0.00 O ATOM 609 CB PRO A 43 15.350 2.983 1.601 1.00 0.00 C ATOM 610 CG PRO A 43 16.225 4.165 1.364 1.00 0.00 C ATOM 611 CD PRO A 43 17.142 4.246 2.553 1.00 0.00 C ATOM 0 HA PRO A 43 15.688 1.377 3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.995 2.558 0.662 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.468 3.253 2.182 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.793 4.051 0.440 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.633 5.075 1.265 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.122 4.636 2.279 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.742 4.904 3.325 1.00 0.00 H new ATOM 619 N SER A 44 17.221 -0.178 1.906 1.00 0.00 N ATOM 620 CA SER A 44 17.846 -1.211 1.090 1.00 0.00 C ATOM 621 C SER A 44 16.973 -1.554 -0.114 1.00 0.00 C ATOM 622 O SER A 44 15.927 -2.187 0.024 1.00 0.00 O ATOM 623 CB SER A 44 18.098 -2.468 1.925 1.00 0.00 C ATOM 624 OG SER A 44 19.161 -3.234 1.385 1.00 0.00 O ATOM 0 H SER A 44 17.079 -0.440 2.882 1.00 0.00 H new ATOM 0 HA SER A 44 18.800 -0.826 0.729 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.334 -2.186 2.951 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.192 -3.072 1.961 1.00 0.00 H new ATOM 0 HG SER A 44 19.303 -4.031 1.937 1.00 0.00 H new ATOM 630 N SER A 45 17.412 -1.130 -1.295 1.00 0.00 N ATOM 631 CA SER A 45 16.671 -1.387 -2.524 1.00 0.00 C ATOM 632 C SER A 45 17.542 -2.116 -3.542 1.00 0.00 C ATOM 633 O SER A 45 18.703 -1.763 -3.748 1.00 0.00 O ATOM 634 CB SER A 45 16.159 -0.075 -3.121 1.00 0.00 C ATOM 635 OG SER A 45 17.233 0.797 -3.430 1.00 0.00 O ATOM 0 H SER A 45 18.278 -0.607 -1.426 1.00 0.00 H new ATOM 0 HA SER A 45 15.820 -2.022 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.583 -0.282 -4.023 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.484 0.410 -2.416 1.00 0.00 H new ATOM 0 HG SER A 45 16.880 1.628 -3.812 1.00 0.00 H new ATOM 641 N GLY A 46 16.973 -3.137 -4.176 1.00 0.00 N ATOM 642 CA GLY A 46 17.712 -3.901 -5.165 1.00 0.00 C ATOM 643 C GLY A 46 16.827 -4.860 -5.936 1.00 0.00 C ATOM 644 O GLY A 46 15.677 -5.060 -5.546 1.00 0.00 O ATOM 0 H GLY A 46 16.014 -3.449 -4.023 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.195 -3.216 -5.862 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.504 -4.462 -4.669 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 4.236 0.081 2.914 1.00 0.00 ZN