USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.15) USER MOD Single : A 32 HIS : no HE2:sc= -0.401 K(o=-0.4,f=-2.2) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= -0.189 (180deg=-0.322) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.0184 (180deg=-0.193) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -21.104 30.989 -3.870 1.00 0.00 N ATOM 2 CA GLY A 1 -21.554 29.924 -4.747 1.00 0.00 C ATOM 3 C GLY A 1 -20.924 28.588 -4.407 1.00 0.00 C ATOM 4 O GLY A 1 -19.940 28.182 -5.026 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.563 31.881 -4.143 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.354 30.758 -2.887 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.072 31.092 -3.950 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.639 29.838 -4.682 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.316 30.182 -5.779 1.00 0.00 H new ATOM 8 N SER A 2 -21.492 27.902 -3.420 1.00 0.00 N ATOM 9 CA SER A 2 -20.977 26.606 -2.995 1.00 0.00 C ATOM 10 C SER A 2 -19.518 26.717 -2.561 1.00 0.00 C ATOM 11 O SER A 2 -18.695 25.861 -2.886 1.00 0.00 O ATOM 12 CB SER A 2 -21.107 25.585 -4.127 1.00 0.00 C ATOM 13 OG SER A 2 -22.467 25.341 -4.440 1.00 0.00 O ATOM 0 H SER A 2 -22.309 28.222 -2.900 1.00 0.00 H new ATOM 0 HA SER A 2 -21.568 26.270 -2.143 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.587 25.951 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.624 24.652 -3.836 1.00 0.00 H new ATOM 0 HG SER A 2 -22.523 24.687 -5.167 1.00 0.00 H new ATOM 19 N SER A 3 -19.206 27.778 -1.824 1.00 0.00 N ATOM 20 CA SER A 3 -17.847 28.005 -1.348 1.00 0.00 C ATOM 21 C SER A 3 -17.259 26.729 -0.753 1.00 0.00 C ATOM 22 O SER A 3 -17.990 25.828 -0.343 1.00 0.00 O ATOM 23 CB SER A 3 -17.830 29.123 -0.303 1.00 0.00 C ATOM 24 OG SER A 3 -18.531 28.738 0.867 1.00 0.00 O ATOM 0 H SER A 3 -19.876 28.494 -1.544 1.00 0.00 H new ATOM 0 HA SER A 3 -17.236 28.303 -2.200 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.800 29.371 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.281 30.023 -0.721 1.00 0.00 H new ATOM 0 HG SER A 3 -18.504 29.469 1.520 1.00 0.00 H new ATOM 30 N GLY A 4 -15.932 26.659 -0.711 1.00 0.00 N ATOM 31 CA GLY A 4 -15.268 25.489 -0.166 1.00 0.00 C ATOM 32 C GLY A 4 -13.886 25.806 0.372 1.00 0.00 C ATOM 33 O GLY A 4 -13.489 26.969 0.436 1.00 0.00 O ATOM 0 H GLY A 4 -15.305 27.391 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.878 25.068 0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.187 24.727 -0.941 1.00 0.00 H new ATOM 37 N SER A 5 -13.152 24.768 0.760 1.00 0.00 N ATOM 38 CA SER A 5 -11.809 24.941 1.301 1.00 0.00 C ATOM 39 C SER A 5 -10.790 25.117 0.179 1.00 0.00 C ATOM 40 O SER A 5 -11.125 25.006 -1.001 1.00 0.00 O ATOM 41 CB SER A 5 -11.427 23.740 2.168 1.00 0.00 C ATOM 42 OG SER A 5 -10.516 24.116 3.186 1.00 0.00 O ATOM 0 H SER A 5 -13.465 23.798 0.710 1.00 0.00 H new ATOM 0 HA SER A 5 -11.805 25.841 1.917 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.323 23.312 2.617 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.981 22.965 1.545 1.00 0.00 H new ATOM 0 HG SER A 5 -10.289 23.332 3.728 1.00 0.00 H new ATOM 48 N SER A 6 -9.546 25.392 0.555 1.00 0.00 N ATOM 49 CA SER A 6 -8.478 25.587 -0.418 1.00 0.00 C ATOM 50 C SER A 6 -7.109 25.450 0.242 1.00 0.00 C ATOM 51 O SER A 6 -6.935 25.790 1.412 1.00 0.00 O ATOM 52 CB SER A 6 -8.604 26.963 -1.076 1.00 0.00 C ATOM 53 OG SER A 6 -7.760 27.065 -2.210 1.00 0.00 O ATOM 0 H SER A 6 -9.252 25.485 1.527 1.00 0.00 H new ATOM 0 HA SER A 6 -8.572 24.816 -1.183 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.639 27.135 -1.372 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.346 27.739 -0.356 1.00 0.00 H new ATOM 0 HG SER A 6 -7.860 27.952 -2.613 1.00 0.00 H new ATOM 59 N GLY A 7 -6.140 24.949 -0.518 1.00 0.00 N ATOM 60 CA GLY A 7 -4.799 24.775 0.009 1.00 0.00 C ATOM 61 C GLY A 7 -4.652 23.496 0.810 1.00 0.00 C ATOM 62 O GLY A 7 -4.417 23.533 2.018 1.00 0.00 O ATOM 0 H GLY A 7 -6.260 24.661 -1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.086 24.768 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.547 25.627 0.641 1.00 0.00 H new ATOM 66 N THR A 8 -4.792 22.358 0.136 1.00 0.00 N ATOM 67 CA THR A 8 -4.677 21.062 0.792 1.00 0.00 C ATOM 68 C THR A 8 -3.277 20.482 0.620 1.00 0.00 C ATOM 69 O THR A 8 -2.609 20.733 -0.382 1.00 0.00 O ATOM 70 CB THR A 8 -5.707 20.059 0.239 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.021 20.624 0.297 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.673 18.759 1.028 1.00 0.00 C ATOM 0 H THR A 8 -4.985 22.308 -0.864 1.00 0.00 H new ATOM 0 HA THR A 8 -4.873 21.225 1.852 1.00 0.00 H new ATOM 0 HB THR A 8 -5.451 19.843 -0.798 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.670 19.981 -0.058 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.409 18.066 0.620 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.679 18.316 0.957 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.907 18.962 2.073 1.00 0.00 H new ATOM 80 N GLY A 9 -2.839 19.704 1.606 1.00 0.00 N ATOM 81 CA GLY A 9 -1.521 19.100 1.544 1.00 0.00 C ATOM 82 C GLY A 9 -1.579 17.608 1.284 1.00 0.00 C ATOM 83 O GLY A 9 -1.330 16.805 2.183 1.00 0.00 O ATOM 0 H GLY A 9 -3.373 19.482 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.941 19.581 0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.997 19.282 2.482 1.00 0.00 H new ATOM 87 N GLU A 10 -1.911 17.235 0.052 1.00 0.00 N ATOM 88 CA GLU A 10 -2.003 15.828 -0.321 1.00 0.00 C ATOM 89 C GLU A 10 -0.738 15.373 -1.045 1.00 0.00 C ATOM 90 O GLU A 10 -0.495 15.751 -2.191 1.00 0.00 O ATOM 91 CB GLU A 10 -3.225 15.593 -1.211 1.00 0.00 C ATOM 92 CG GLU A 10 -3.171 16.343 -2.531 1.00 0.00 C ATOM 93 CD GLU A 10 -4.549 16.633 -3.094 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.394 15.713 -3.098 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.782 17.779 -3.531 1.00 0.00 O ATOM 0 H GLU A 10 -2.121 17.887 -0.704 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.109 15.242 0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.317 14.526 -1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.122 15.893 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.635 17.282 -2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.603 15.758 -3.254 1.00 0.00 H new ATOM 102 N LYS A 11 0.064 14.560 -0.366 1.00 0.00 N ATOM 103 CA LYS A 11 1.303 14.052 -0.942 1.00 0.00 C ATOM 104 C LYS A 11 1.032 13.306 -2.245 1.00 0.00 C ATOM 105 O LYS A 11 0.297 12.319 -2.282 1.00 0.00 O ATOM 106 CB LYS A 11 2.009 13.125 0.051 1.00 0.00 C ATOM 107 CG LYS A 11 2.881 13.860 1.054 1.00 0.00 C ATOM 108 CD LYS A 11 2.058 14.426 2.199 1.00 0.00 C ATOM 109 CE LYS A 11 2.946 14.947 3.319 1.00 0.00 C ATOM 110 NZ LYS A 11 3.360 16.358 3.088 1.00 0.00 N ATOM 0 H LYS A 11 -0.122 14.239 0.584 1.00 0.00 H new ATOM 0 HA LYS A 11 1.949 14.903 -1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.260 12.545 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.625 12.415 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.636 13.180 1.449 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.412 14.669 0.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.425 15.233 1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.395 13.654 2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.414 14.875 4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.832 14.318 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.964 16.676 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.890 16.423 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.516 16.963 3.034 1.00 0.00 H new ATOM 124 N PRO A 12 1.640 13.786 -3.340 1.00 0.00 N ATOM 125 CA PRO A 12 1.481 13.178 -4.664 1.00 0.00 C ATOM 126 C PRO A 12 2.162 11.817 -4.763 1.00 0.00 C ATOM 127 O PRO A 12 1.649 10.901 -5.407 1.00 0.00 O ATOM 128 CB PRO A 12 2.157 14.184 -5.600 1.00 0.00 C ATOM 129 CG PRO A 12 3.144 14.896 -4.741 1.00 0.00 C ATOM 130 CD PRO A 12 2.530 14.959 -3.370 1.00 0.00 C ATOM 0 HA PRO A 12 0.434 12.990 -4.903 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.647 13.681 -6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.432 14.876 -6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.096 14.365 -4.718 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.346 15.896 -5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.288 14.909 -2.588 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.978 15.886 -3.219 1.00 0.00 H new ATOM 138 N PHE A 13 3.319 11.692 -4.122 1.00 0.00 N ATOM 139 CA PHE A 13 4.070 10.442 -4.138 1.00 0.00 C ATOM 140 C PHE A 13 3.452 9.423 -3.186 1.00 0.00 C ATOM 141 O PHE A 13 3.392 9.643 -1.976 1.00 0.00 O ATOM 142 CB PHE A 13 5.530 10.695 -3.755 1.00 0.00 C ATOM 143 CG PHE A 13 6.227 11.669 -4.661 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.321 11.425 -6.022 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.788 12.830 -4.153 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.963 12.319 -6.858 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.430 13.728 -4.983 1.00 0.00 C ATOM 148 CZ PHE A 13 7.517 13.473 -6.338 1.00 0.00 C ATOM 0 H PHE A 13 3.757 12.441 -3.585 1.00 0.00 H new ATOM 0 HA PHE A 13 4.031 10.037 -5.149 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.569 11.070 -2.732 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.070 9.748 -3.768 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.888 10.526 -6.434 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.722 13.035 -3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.032 12.116 -7.916 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.863 14.628 -4.573 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.017 14.174 -6.990 1.00 0.00 H new ATOM 158 N LYS A 14 2.992 8.307 -3.740 1.00 0.00 N ATOM 159 CA LYS A 14 2.378 7.252 -2.943 1.00 0.00 C ATOM 160 C LYS A 14 2.857 5.877 -3.398 1.00 0.00 C ATOM 161 O LYS A 14 2.955 5.607 -4.595 1.00 0.00 O ATOM 162 CB LYS A 14 0.853 7.331 -3.042 1.00 0.00 C ATOM 163 CG LYS A 14 0.276 8.633 -2.513 1.00 0.00 C ATOM 164 CD LYS A 14 -1.243 8.630 -2.563 1.00 0.00 C ATOM 165 CE LYS A 14 -1.837 7.841 -1.407 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.213 7.361 -1.712 1.00 0.00 N ATOM 0 H LYS A 14 3.033 8.109 -4.740 1.00 0.00 H new ATOM 0 HA LYS A 14 2.676 7.396 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.558 7.210 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.418 6.499 -2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.607 8.788 -1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.659 9.467 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.611 9.655 -2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.576 8.200 -3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.196 6.988 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.860 8.466 -0.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.583 6.828 -0.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.831 8.176 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.188 6.744 -2.549 1.00 0.00 H new ATOM 180 N CYS A 15 3.153 5.010 -2.435 1.00 0.00 N ATOM 181 CA CYS A 15 3.621 3.662 -2.736 1.00 0.00 C ATOM 182 C CYS A 15 2.512 2.833 -3.377 1.00 0.00 C ATOM 183 O CYS A 15 1.420 2.702 -2.824 1.00 0.00 O ATOM 184 CB CYS A 15 4.115 2.975 -1.462 1.00 0.00 C ATOM 185 SG CYS A 15 4.953 1.383 -1.752 1.00 0.00 S ATOM 0 H CYS A 15 3.077 5.217 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 15 4.448 3.740 -3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.801 3.645 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.266 2.811 -0.798 1.00 0.00 H new ATOM 190 N VAL A 16 2.802 2.273 -4.548 1.00 0.00 N ATOM 191 CA VAL A 16 1.831 1.454 -5.264 1.00 0.00 C ATOM 192 C VAL A 16 1.711 0.069 -4.639 1.00 0.00 C ATOM 193 O VAL A 16 0.953 -0.774 -5.116 1.00 0.00 O ATOM 194 CB VAL A 16 2.211 1.303 -6.749 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.441 0.421 -6.899 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.042 0.742 -7.544 1.00 0.00 C ATOM 0 H VAL A 16 3.701 2.372 -5.020 1.00 0.00 H new ATOM 0 HA VAL A 16 0.872 1.966 -5.191 1.00 0.00 H new ATOM 0 HB VAL A 16 2.451 2.289 -7.146 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.694 0.326 -7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.278 0.870 -6.364 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.234 -0.566 -6.485 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.329 0.642 -8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.768 -0.236 -7.148 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.190 1.417 -7.464 1.00 0.00 H new ATOM 206 N GLU A 17 2.465 -0.157 -3.567 1.00 0.00 N ATOM 207 CA GLU A 17 2.443 -1.441 -2.876 1.00 0.00 C ATOM 208 C GLU A 17 1.573 -1.370 -1.624 1.00 0.00 C ATOM 209 O GLU A 17 0.852 -2.315 -1.301 1.00 0.00 O ATOM 210 CB GLU A 17 3.863 -1.867 -2.500 1.00 0.00 C ATOM 211 CG GLU A 17 4.816 -1.921 -3.682 1.00 0.00 C ATOM 212 CD GLU A 17 4.574 -3.124 -4.572 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.463 -3.692 -4.514 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.496 -3.498 -5.328 1.00 0.00 O ATOM 0 H GLU A 17 3.098 0.531 -3.159 1.00 0.00 H new ATOM 0 HA GLU A 17 2.016 -2.182 -3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.257 -1.173 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.826 -2.849 -2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.710 -1.010 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.842 -1.945 -3.316 1.00 0.00 H new ATOM 221 N CYS A 18 1.646 -0.244 -0.923 1.00 0.00 N ATOM 222 CA CYS A 18 0.867 -0.049 0.294 1.00 0.00 C ATOM 223 C CYS A 18 -0.011 1.194 0.183 1.00 0.00 C ATOM 224 O CYS A 18 -1.144 1.211 0.663 1.00 0.00 O ATOM 225 CB CYS A 18 1.795 0.076 1.504 1.00 0.00 C ATOM 226 SG CYS A 18 3.004 1.433 1.378 1.00 0.00 S ATOM 0 H CYS A 18 2.237 0.548 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 18 0.223 -0.918 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.190 0.225 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.332 -0.863 1.635 1.00 0.00 H new ATOM 231 N GLY A 19 0.520 2.234 -0.453 1.00 0.00 N ATOM 232 CA GLY A 19 -0.229 3.466 -0.616 1.00 0.00 C ATOM 233 C GLY A 19 0.224 4.550 0.342 1.00 0.00 C ATOM 234 O GLY A 19 -0.558 5.424 0.718 1.00 0.00 O ATOM 0 H GLY A 19 1.456 2.245 -0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.119 3.822 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.289 3.267 -0.460 1.00 0.00 H new ATOM 238 N LYS A 20 1.490 4.494 0.741 1.00 0.00 N ATOM 239 CA LYS A 20 2.047 5.478 1.662 1.00 0.00 C ATOM 240 C LYS A 20 2.024 6.873 1.047 1.00 0.00 C ATOM 241 O LYS A 20 1.531 7.064 -0.064 1.00 0.00 O ATOM 242 CB LYS A 20 3.481 5.099 2.040 1.00 0.00 C ATOM 243 CG LYS A 20 3.582 4.320 3.340 1.00 0.00 C ATOM 244 CD LYS A 20 4.897 4.590 4.051 1.00 0.00 C ATOM 245 CE LYS A 20 5.248 3.470 5.019 1.00 0.00 C ATOM 246 NZ LYS A 20 4.605 3.664 6.348 1.00 0.00 N ATOM 0 H LYS A 20 2.150 3.777 0.441 1.00 0.00 H new ATOM 0 HA LYS A 20 1.431 5.486 2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.915 4.505 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.078 6.007 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.752 4.591 3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.491 3.253 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.694 4.699 3.315 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.832 5.534 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.933 2.515 4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.330 3.422 5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.869 2.880 6.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.925 4.563 6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.571 3.684 6.234 1.00 0.00 H new ATOM 260 N GLY A 21 2.562 7.846 1.776 1.00 0.00 N ATOM 261 CA GLY A 21 2.594 9.211 1.285 1.00 0.00 C ATOM 262 C GLY A 21 3.925 9.889 1.542 1.00 0.00 C ATOM 263 O GLY A 21 4.311 10.098 2.692 1.00 0.00 O ATOM 0 H GLY A 21 2.976 7.713 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.389 9.214 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.800 9.784 1.763 1.00 0.00 H new ATOM 267 N PHE A 22 4.630 10.232 0.469 1.00 0.00 N ATOM 268 CA PHE A 22 5.928 10.887 0.584 1.00 0.00 C ATOM 269 C PHE A 22 5.870 12.308 0.030 1.00 0.00 C ATOM 270 O PHE A 22 4.814 12.778 -0.393 1.00 0.00 O ATOM 271 CB PHE A 22 6.997 10.082 -0.157 1.00 0.00 C ATOM 272 CG PHE A 22 7.118 8.664 0.321 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.093 7.757 0.109 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.258 8.237 0.983 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.201 6.451 0.547 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.372 6.932 1.424 1.00 0.00 C ATOM 277 CZ PHE A 22 7.342 6.038 1.206 1.00 0.00 C ATOM 0 H PHE A 22 4.324 10.067 -0.490 1.00 0.00 H new ATOM 0 HA PHE A 22 6.189 10.938 1.641 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.765 10.079 -1.222 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.960 10.579 -0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.198 8.075 -0.405 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.067 8.932 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.394 5.754 0.374 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.266 6.612 1.939 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.429 5.018 1.550 1.00 0.00 H new ATOM 287 N SER A 23 7.013 12.987 0.039 1.00 0.00 N ATOM 288 CA SER A 23 7.092 14.356 -0.458 1.00 0.00 C ATOM 289 C SER A 23 8.052 14.450 -1.640 1.00 0.00 C ATOM 290 O SER A 23 8.015 15.410 -2.410 1.00 0.00 O ATOM 291 CB SER A 23 7.545 15.300 0.657 1.00 0.00 C ATOM 292 OG SER A 23 7.774 16.606 0.158 1.00 0.00 O ATOM 0 H SER A 23 7.896 12.612 0.385 1.00 0.00 H new ATOM 0 HA SER A 23 6.098 14.652 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.787 15.334 1.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.457 14.917 1.114 1.00 0.00 H new ATOM 0 HG SER A 23 8.061 17.190 0.890 1.00 0.00 H new ATOM 298 N ARG A 24 8.911 13.445 -1.778 1.00 0.00 N ATOM 299 CA ARG A 24 9.882 13.414 -2.865 1.00 0.00 C ATOM 300 C ARG A 24 9.912 12.040 -3.528 1.00 0.00 C ATOM 301 O ARG A 24 9.572 11.033 -2.907 1.00 0.00 O ATOM 302 CB ARG A 24 11.276 13.770 -2.343 1.00 0.00 C ATOM 303 CG ARG A 24 12.394 13.441 -3.318 1.00 0.00 C ATOM 304 CD ARG A 24 13.762 13.684 -2.700 1.00 0.00 C ATOM 305 NE ARG A 24 14.017 15.104 -2.475 1.00 0.00 N ATOM 306 CZ ARG A 24 15.229 15.612 -2.285 1.00 0.00 C ATOM 307 NH1 ARG A 24 16.292 14.820 -2.293 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.380 16.916 -2.087 1.00 0.00 N ATOM 0 H ARG A 24 8.954 12.642 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 24 9.580 14.151 -3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.308 14.835 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.452 13.237 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.313 12.399 -3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.286 14.049 -4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.832 13.149 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.533 13.277 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 24 13.220 15.741 -2.463 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.180 13.818 -2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.222 15.213 -2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.565 17.529 -2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.311 17.305 -1.941 1.00 0.00 H new ATOM 322 N ARG A 25 10.320 12.008 -4.792 1.00 0.00 N ATOM 323 CA ARG A 25 10.393 10.758 -5.540 1.00 0.00 C ATOM 324 C ARG A 25 11.294 9.752 -4.831 1.00 0.00 C ATOM 325 O ARG A 25 10.847 8.678 -4.428 1.00 0.00 O ATOM 326 CB ARG A 25 10.912 11.015 -6.956 1.00 0.00 C ATOM 327 CG ARG A 25 9.941 11.794 -7.828 1.00 0.00 C ATOM 328 CD ARG A 25 10.319 11.705 -9.299 1.00 0.00 C ATOM 329 NE ARG A 25 11.354 12.671 -9.658 1.00 0.00 N ATOM 330 CZ ARG A 25 12.146 12.540 -10.716 1.00 0.00 C ATOM 331 NH1 ARG A 25 12.022 11.489 -11.515 1.00 0.00 N ATOM 332 NH2 ARG A 25 13.065 13.461 -10.977 1.00 0.00 N ATOM 0 H ARG A 25 10.605 12.833 -5.320 1.00 0.00 H new ATOM 0 HA ARG A 25 9.388 10.341 -5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.853 11.563 -6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.130 10.059 -7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.932 11.407 -7.686 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.928 12.839 -7.517 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.670 10.698 -9.523 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.434 11.877 -9.912 1.00 0.00 H new ATOM 0 HE ARG A 25 11.475 13.491 -9.064 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.317 10.779 -11.318 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.632 11.391 -12.327 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.164 14.271 -10.365 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.673 13.359 -11.790 1.00 0.00 H new ATOM 346 N SER A 26 12.567 10.106 -4.684 1.00 0.00 N ATOM 347 CA SER A 26 13.533 9.232 -4.028 1.00 0.00 C ATOM 348 C SER A 26 12.977 8.702 -2.709 1.00 0.00 C ATOM 349 O SER A 26 12.930 7.493 -2.485 1.00 0.00 O ATOM 350 CB SER A 26 14.843 9.982 -3.778 1.00 0.00 C ATOM 351 OG SER A 26 15.939 9.086 -3.713 1.00 0.00 O ATOM 0 H SER A 26 12.953 10.992 -5.010 1.00 0.00 H new ATOM 0 HA SER A 26 13.727 8.386 -4.687 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.009 10.707 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.772 10.543 -2.846 1.00 0.00 H new ATOM 0 HG SER A 26 16.764 9.590 -3.554 1.00 0.00 H new ATOM 357 N ALA A 27 12.558 9.616 -1.841 1.00 0.00 N ATOM 358 CA ALA A 27 12.004 9.242 -0.545 1.00 0.00 C ATOM 359 C ALA A 27 11.064 8.048 -0.675 1.00 0.00 C ATOM 360 O ALA A 27 11.037 7.170 0.188 1.00 0.00 O ATOM 361 CB ALA A 27 11.277 10.424 0.079 1.00 0.00 C ATOM 0 H ALA A 27 12.591 10.621 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 27 12.829 8.953 0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.868 10.131 1.046 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.975 11.250 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.466 10.740 -0.577 1.00 0.00 H new ATOM 367 N LEU A 28 10.293 8.023 -1.756 1.00 0.00 N ATOM 368 CA LEU A 28 9.350 6.937 -1.998 1.00 0.00 C ATOM 369 C LEU A 28 10.041 5.756 -2.673 1.00 0.00 C ATOM 370 O LEU A 28 9.725 4.599 -2.397 1.00 0.00 O ATOM 371 CB LEU A 28 8.189 7.427 -2.866 1.00 0.00 C ATOM 372 CG LEU A 28 7.401 6.345 -3.605 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.726 5.406 -2.617 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.372 6.975 -4.532 1.00 0.00 C ATOM 0 H LEU A 28 10.302 8.742 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 28 8.961 6.605 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.498 7.983 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.582 8.128 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 28 8.098 5.764 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.170 4.643 -3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.482 4.929 -1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.041 5.973 -1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.820 6.190 -5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.679 7.581 -3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.878 7.605 -5.263 1.00 0.00 H new ATOM 386 N ASN A 29 10.986 6.056 -3.557 1.00 0.00 N ATOM 387 CA ASN A 29 11.723 5.019 -4.270 1.00 0.00 C ATOM 388 C ASN A 29 12.527 4.159 -3.300 1.00 0.00 C ATOM 389 O ASN A 29 12.701 2.959 -3.515 1.00 0.00 O ATOM 390 CB ASN A 29 12.658 5.649 -5.305 1.00 0.00 C ATOM 391 CG ASN A 29 11.911 6.172 -6.517 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.129 5.450 -7.137 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.148 7.432 -6.860 1.00 0.00 N ATOM 0 H ASN A 29 11.260 7.009 -3.797 1.00 0.00 H new ATOM 0 HA ASN A 29 11.002 4.382 -4.781 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.210 6.466 -4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.392 4.910 -5.625 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.674 7.839 -7.666 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.804 7.994 -6.317 1.00 0.00 H new ATOM 400 N VAL A 30 13.014 4.779 -2.230 1.00 0.00 N ATOM 401 CA VAL A 30 13.798 4.071 -1.225 1.00 0.00 C ATOM 402 C VAL A 30 12.923 3.120 -0.416 1.00 0.00 C ATOM 403 O VAL A 30 13.315 1.989 -0.130 1.00 0.00 O ATOM 404 CB VAL A 30 14.497 5.051 -0.265 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.492 6.024 0.331 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.230 4.291 0.830 1.00 0.00 C ATOM 0 H VAL A 30 12.879 5.771 -2.037 1.00 0.00 H new ATOM 0 HA VAL A 30 14.555 3.497 -1.760 1.00 0.00 H new ATOM 0 HB VAL A 30 15.230 5.626 -0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.005 6.708 1.007 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.017 6.592 -0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.733 5.470 0.883 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.718 4.999 1.500 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.518 3.689 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.980 3.639 0.381 1.00 0.00 H new ATOM 416 N HIS A 31 11.733 3.588 -0.049 1.00 0.00 N ATOM 417 CA HIS A 31 10.801 2.779 0.728 1.00 0.00 C ATOM 418 C HIS A 31 10.324 1.575 -0.078 1.00 0.00 C ATOM 419 O HIS A 31 9.846 0.588 0.483 1.00 0.00 O ATOM 420 CB HIS A 31 9.602 3.622 1.164 1.00 0.00 C ATOM 421 CG HIS A 31 8.383 2.812 1.482 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.128 2.297 2.735 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.346 2.429 0.701 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.987 1.632 2.711 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.492 1.697 1.488 1.00 0.00 N ATOM 0 H HIS A 31 11.393 4.522 -0.277 1.00 0.00 H new ATOM 0 HA HIS A 31 11.323 2.418 1.614 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.879 4.206 2.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.360 4.331 0.373 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.727 2.412 3.553 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.215 2.657 -0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.535 1.122 3.549 1.00 0.00 H new ATOM 433 N HIS A 32 10.458 1.662 -1.398 1.00 0.00 N ATOM 434 CA HIS A 32 10.040 0.579 -2.282 1.00 0.00 C ATOM 435 C HIS A 32 10.916 -0.654 -2.081 1.00 0.00 C ATOM 436 O HIS A 32 10.427 -1.784 -2.086 1.00 0.00 O ATOM 437 CB HIS A 32 10.102 1.031 -3.741 1.00 0.00 C ATOM 438 CG HIS A 32 8.825 1.638 -4.235 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.482 1.688 -5.569 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.805 2.222 -3.563 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.307 2.278 -5.698 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.874 2.611 -4.495 1.00 0.00 N ATOM 0 H HIS A 32 10.852 2.471 -1.879 1.00 0.00 H new ATOM 0 HA HIS A 32 9.011 0.317 -2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.907 1.757 -3.854 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.354 0.175 -4.367 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.047 1.326 -6.337 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.736 2.357 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.789 2.458 -6.628 1.00 0.00 H new ATOM 450 N LYS A 33 12.214 -0.430 -1.905 1.00 0.00 N ATOM 451 CA LYS A 33 13.159 -1.521 -1.702 1.00 0.00 C ATOM 452 C LYS A 33 12.735 -2.397 -0.527 1.00 0.00 C ATOM 453 O LYS A 33 13.126 -3.561 -0.434 1.00 0.00 O ATOM 454 CB LYS A 33 14.565 -0.968 -1.458 1.00 0.00 C ATOM 455 CG LYS A 33 15.339 -0.688 -2.734 1.00 0.00 C ATOM 456 CD LYS A 33 15.132 0.740 -3.211 1.00 0.00 C ATOM 457 CE LYS A 33 16.175 1.679 -2.626 1.00 0.00 C ATOM 458 NZ LYS A 33 16.365 2.891 -3.470 1.00 0.00 N ATOM 0 H LYS A 33 12.636 0.499 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 33 13.168 -2.133 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.489 -0.047 -0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.126 -1.679 -0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.401 -0.865 -2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 33 15.022 -1.382 -3.512 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.182 0.772 -4.299 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.136 1.079 -2.927 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.872 1.979 -1.623 1.00 0.00 H new ATOM 0 HE3 LYS A 33 17.124 1.152 -2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.909 3.601 -2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.882 2.634 -4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.437 3.285 -3.725 1.00 0.00 H new ATOM 472 N LEU A 34 11.932 -1.831 0.367 1.00 0.00 N ATOM 473 CA LEU A 34 11.453 -2.561 1.536 1.00 0.00 C ATOM 474 C LEU A 34 10.416 -3.606 1.138 1.00 0.00 C ATOM 475 O LEU A 34 10.409 -4.720 1.664 1.00 0.00 O ATOM 476 CB LEU A 34 10.852 -1.592 2.556 1.00 0.00 C ATOM 477 CG LEU A 34 11.797 -0.522 3.103 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.025 0.509 3.912 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.889 -1.158 3.951 1.00 0.00 C ATOM 0 H LEU A 34 11.599 -0.869 0.305 1.00 0.00 H new ATOM 0 HA LEU A 34 12.303 -3.073 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.999 -1.094 2.095 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.467 -2.172 3.395 1.00 0.00 H new ATOM 0 HG LEU A 34 12.267 -0.015 2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.714 1.263 4.293 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.280 0.987 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.527 0.017 4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.552 -0.382 4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.436 -1.691 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.462 -1.858 3.342 1.00 0.00 H new ATOM 491 N HIS A 35 9.543 -3.241 0.205 1.00 0.00 N ATOM 492 CA HIS A 35 8.503 -4.148 -0.266 1.00 0.00 C ATOM 493 C HIS A 35 9.112 -5.332 -1.012 1.00 0.00 C ATOM 494 O HIS A 35 8.911 -6.487 -0.636 1.00 0.00 O ATOM 495 CB HIS A 35 7.523 -3.407 -1.176 1.00 0.00 C ATOM 496 CG HIS A 35 6.435 -2.696 -0.432 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.291 -3.326 0.010 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.322 -1.402 -0.050 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.520 -2.449 0.630 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.124 -1.275 0.607 1.00 0.00 N ATOM 0 H HIS A 35 9.535 -2.323 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 35 7.965 -4.526 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.074 -2.683 -1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.073 -4.119 -1.868 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.074 -4.314 -0.121 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.041 -0.616 -0.229 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.560 -2.657 1.079 1.00 0.00 H new ATOM 508 N THR A 36 9.858 -5.037 -2.073 1.00 0.00 N ATOM 509 CA THR A 36 10.494 -6.076 -2.872 1.00 0.00 C ATOM 510 C THR A 36 11.705 -6.659 -2.153 1.00 0.00 C ATOM 511 O THR A 36 12.409 -5.954 -1.432 1.00 0.00 O ATOM 512 CB THR A 36 10.937 -5.536 -4.245 1.00 0.00 C ATOM 513 OG1 THR A 36 11.486 -6.597 -5.035 1.00 0.00 O ATOM 514 CG2 THR A 36 11.969 -4.430 -4.085 1.00 0.00 C ATOM 0 H THR A 36 10.036 -4.087 -2.398 1.00 0.00 H new ATOM 0 HA THR A 36 9.751 -6.860 -3.020 1.00 0.00 H new ATOM 0 HB THR A 36 10.062 -5.124 -4.748 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.764 -6.246 -5.907 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.266 -4.065 -5.068 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.538 -3.611 -3.509 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.843 -4.820 -3.563 1.00 0.00 H new ATOM 522 N GLY A 37 11.943 -7.951 -2.356 1.00 0.00 N ATOM 523 CA GLY A 37 13.071 -8.606 -1.720 1.00 0.00 C ATOM 524 C GLY A 37 12.884 -10.107 -1.612 1.00 0.00 C ATOM 525 O GLY A 37 13.339 -10.727 -0.651 1.00 0.00 O ATOM 0 H GLY A 37 11.375 -8.556 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.977 -8.396 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.215 -8.188 -0.724 1.00 0.00 H new ATOM 529 N GLU A 38 12.212 -10.691 -2.599 1.00 0.00 N ATOM 530 CA GLU A 38 11.964 -12.128 -2.607 1.00 0.00 C ATOM 531 C GLU A 38 11.721 -12.646 -1.193 1.00 0.00 C ATOM 532 O GLU A 38 12.175 -13.732 -0.830 1.00 0.00 O ATOM 533 CB GLU A 38 13.146 -12.868 -3.237 1.00 0.00 C ATOM 534 CG GLU A 38 13.017 -13.053 -4.740 1.00 0.00 C ATOM 535 CD GLU A 38 13.628 -11.907 -5.523 1.00 0.00 C ATOM 536 OE1 GLU A 38 14.713 -11.431 -5.130 1.00 0.00 O ATOM 537 OE2 GLU A 38 13.021 -11.487 -6.531 1.00 0.00 O ATOM 0 H GLU A 38 11.830 -10.192 -3.402 1.00 0.00 H new ATOM 0 HA GLU A 38 11.070 -12.313 -3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.063 -12.318 -3.024 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.244 -13.846 -2.766 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.501 -13.985 -5.030 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.963 -13.146 -5.002 1.00 0.00 H new ATOM 544 N LYS A 39 11.002 -11.862 -0.397 1.00 0.00 N ATOM 545 CA LYS A 39 10.697 -12.240 0.978 1.00 0.00 C ATOM 546 C LYS A 39 9.209 -12.534 1.144 1.00 0.00 C ATOM 547 O LYS A 39 8.469 -11.779 1.774 1.00 0.00 O ATOM 548 CB LYS A 39 11.118 -11.127 1.940 1.00 0.00 C ATOM 549 CG LYS A 39 10.960 -11.497 3.405 1.00 0.00 C ATOM 550 CD LYS A 39 11.984 -10.786 4.273 1.00 0.00 C ATOM 551 CE LYS A 39 13.313 -11.526 4.286 1.00 0.00 C ATOM 552 NZ LYS A 39 13.235 -12.793 5.065 1.00 0.00 N ATOM 0 H LYS A 39 10.619 -10.960 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 39 11.257 -13.145 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.160 -10.868 1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.525 -10.236 1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.955 -11.239 3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.068 -12.575 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.135 -9.772 3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.604 -10.701 5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.616 -11.747 3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.082 -10.883 4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.195 -13.109 5.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.690 -12.632 5.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.765 -13.524 4.493 1.00 0.00 H new ATOM 566 N PRO A 40 8.759 -13.658 0.566 1.00 0.00 N ATOM 567 CA PRO A 40 7.357 -14.078 0.638 1.00 0.00 C ATOM 568 C PRO A 40 6.956 -14.522 2.040 1.00 0.00 C ATOM 569 O PRO A 40 7.255 -15.641 2.457 1.00 0.00 O ATOM 570 CB PRO A 40 7.290 -15.257 -0.336 1.00 0.00 C ATOM 571 CG PRO A 40 8.679 -15.792 -0.381 1.00 0.00 C ATOM 572 CD PRO A 40 9.585 -14.605 -0.202 1.00 0.00 C ATOM 0 HA PRO A 40 6.675 -13.264 0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.585 -16.014 0.007 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.957 -14.936 -1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.840 -16.528 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.874 -16.293 -1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.495 -14.872 0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.892 -14.185 -1.160 1.00 0.00 H new ATOM 580 N SER A 41 6.277 -13.639 2.764 1.00 0.00 N ATOM 581 CA SER A 41 5.838 -13.939 4.122 1.00 0.00 C ATOM 582 C SER A 41 4.563 -14.777 4.108 1.00 0.00 C ATOM 583 O SER A 41 3.772 -14.710 3.168 1.00 0.00 O ATOM 584 CB SER A 41 5.601 -12.644 4.902 1.00 0.00 C ATOM 585 OG SER A 41 5.350 -12.912 6.271 1.00 0.00 O ATOM 0 H SER A 41 6.019 -12.709 2.433 1.00 0.00 H new ATOM 0 HA SER A 41 6.624 -14.512 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.472 -11.995 4.809 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.756 -12.107 4.472 1.00 0.00 H new ATOM 0 HG SER A 41 5.204 -12.069 6.748 1.00 0.00 H new ATOM 591 N GLY A 42 4.371 -15.568 5.159 1.00 0.00 N ATOM 592 CA GLY A 42 3.191 -16.409 5.249 1.00 0.00 C ATOM 593 C GLY A 42 3.526 -17.886 5.183 1.00 0.00 C ATOM 594 O GLY A 42 3.715 -18.454 4.107 1.00 0.00 O ATOM 0 H GLY A 42 5.011 -15.642 5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.669 -16.199 6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.507 -16.158 4.438 1.00 0.00 H new ATOM 598 N PRO A 43 3.604 -18.532 6.356 1.00 0.00 N ATOM 599 CA PRO A 43 3.919 -19.960 6.454 1.00 0.00 C ATOM 600 C PRO A 43 2.789 -20.841 5.933 1.00 0.00 C ATOM 601 O PRO A 43 1.642 -20.403 5.836 1.00 0.00 O ATOM 602 CB PRO A 43 4.117 -20.177 7.956 1.00 0.00 C ATOM 603 CG PRO A 43 3.317 -19.100 8.603 1.00 0.00 C ATOM 604 CD PRO A 43 3.389 -17.918 7.677 1.00 0.00 C ATOM 0 HA PRO A 43 4.788 -20.228 5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.772 -21.165 8.262 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.170 -20.108 8.231 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.285 -19.417 8.752 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.719 -18.851 9.585 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.471 -17.331 7.703 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.204 -17.246 7.945 1.00 0.00 H new ATOM 612 N SER A 44 3.119 -22.084 5.599 1.00 0.00 N ATOM 613 CA SER A 44 2.131 -23.026 5.084 1.00 0.00 C ATOM 614 C SER A 44 1.420 -23.745 6.226 1.00 0.00 C ATOM 615 O SER A 44 0.195 -23.697 6.338 1.00 0.00 O ATOM 616 CB SER A 44 2.800 -24.046 4.161 1.00 0.00 C ATOM 617 OG SER A 44 3.295 -23.425 2.988 1.00 0.00 O ATOM 0 H SER A 44 4.063 -22.463 5.676 1.00 0.00 H new ATOM 0 HA SER A 44 1.391 -22.464 4.515 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.617 -24.537 4.689 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.083 -24.822 3.891 1.00 0.00 H new ATOM 0 HG SER A 44 3.719 -24.098 2.416 1.00 0.00 H new ATOM 623 N SER A 45 2.198 -24.412 7.073 1.00 0.00 N ATOM 624 CA SER A 45 1.644 -25.146 8.204 1.00 0.00 C ATOM 625 C SER A 45 1.561 -24.256 9.441 1.00 0.00 C ATOM 626 O SER A 45 2.268 -23.254 9.547 1.00 0.00 O ATOM 627 CB SER A 45 2.497 -26.380 8.507 1.00 0.00 C ATOM 628 OG SER A 45 2.160 -27.455 7.648 1.00 0.00 O ATOM 0 H SER A 45 3.214 -24.459 6.997 1.00 0.00 H new ATOM 0 HA SER A 45 0.636 -25.466 7.939 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.552 -26.134 8.390 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.352 -26.680 9.545 1.00 0.00 H new ATOM 0 HG SER A 45 2.720 -28.231 7.860 1.00 0.00 H new ATOM 634 N GLY A 46 0.691 -24.629 10.374 1.00 0.00 N ATOM 635 CA GLY A 46 0.530 -23.855 11.591 1.00 0.00 C ATOM 636 C GLY A 46 1.833 -23.686 12.347 1.00 0.00 C ATOM 637 O GLY A 46 2.571 -24.660 12.494 1.00 0.00 O ATOM 0 H GLY A 46 0.094 -25.454 10.309 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.127 -22.873 11.343 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.200 -24.345 12.236 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.962 0.766 0.493 1.00 0.00 ZN