USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 303 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 16 HIS :FLIP no HD1:sc= 0.129 F(o=-0.87,f=0.53) USER MOD Set 1.2: A 32 GLN : amide:sc= 0.399 K(o=0.53,f=-0.24) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0732 (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 ASN : amide:sc= -1.19 K(o=-1.2,f=-4.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.77! C(o=-1.8!,f=-2.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -74:sc= 0.397 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 47:sc= 1.16 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00334 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.472 2.881 -24.253 1.00 0.00 N ATOM 2 CA GLY A 1 -1.373 2.075 -24.751 1.00 0.00 C ATOM 3 C GLY A 1 -1.296 0.719 -24.077 1.00 0.00 C ATOM 4 O GLY A 1 -2.216 0.321 -23.362 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.052 3.209 -25.052 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.058 2.310 -23.611 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.095 3.702 -23.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.486 1.937 -25.826 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.435 2.609 -24.595 1.00 0.00 H new ATOM 8 N SER A 2 -0.197 0.008 -24.306 1.00 0.00 N ATOM 9 CA SER A 2 -0.006 -1.314 -23.720 1.00 0.00 C ATOM 10 C SER A 2 1.356 -1.416 -23.042 1.00 0.00 C ATOM 11 O SER A 2 2.049 -2.427 -23.164 1.00 0.00 O ATOM 12 CB SER A 2 -0.137 -2.395 -24.794 1.00 0.00 C ATOM 13 OG SER A 2 0.795 -2.188 -25.842 1.00 0.00 O ATOM 0 H SER A 2 0.575 0.325 -24.893 1.00 0.00 H new ATOM 0 HA SER A 2 -0.779 -1.466 -22.967 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.024 -3.377 -24.348 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.150 -2.391 -25.197 1.00 0.00 H new ATOM 0 HG SER A 2 0.692 -2.893 -26.515 1.00 0.00 H new ATOM 19 N SER A 3 1.735 -0.362 -22.327 1.00 0.00 N ATOM 20 CA SER A 3 3.017 -0.330 -21.632 1.00 0.00 C ATOM 21 C SER A 3 2.816 -0.153 -20.130 1.00 0.00 C ATOM 22 O SER A 3 2.827 0.965 -19.618 1.00 0.00 O ATOM 23 CB SER A 3 3.889 0.802 -22.178 1.00 0.00 C ATOM 24 OG SER A 3 4.175 0.608 -23.552 1.00 0.00 O ATOM 0 H SER A 3 1.173 0.481 -22.214 1.00 0.00 H new ATOM 0 HA SER A 3 3.520 -1.282 -21.804 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.380 1.756 -22.040 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.820 0.853 -21.613 1.00 0.00 H new ATOM 0 HG SER A 3 4.732 1.346 -23.878 1.00 0.00 H new ATOM 30 N GLY A 4 2.633 -1.268 -19.428 1.00 0.00 N ATOM 31 CA GLY A 4 2.432 -1.216 -17.992 1.00 0.00 C ATOM 32 C GLY A 4 3.728 -1.015 -17.232 1.00 0.00 C ATOM 33 O GLY A 4 4.386 -1.982 -16.846 1.00 0.00 O ATOM 0 H GLY A 4 2.620 -2.206 -19.829 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.745 -0.404 -17.754 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.960 -2.141 -17.661 1.00 0.00 H new ATOM 37 N SER A 5 4.098 0.243 -17.017 1.00 0.00 N ATOM 38 CA SER A 5 5.327 0.568 -16.304 1.00 0.00 C ATOM 39 C SER A 5 5.067 0.699 -14.806 1.00 0.00 C ATOM 40 O SER A 5 4.679 1.763 -14.323 1.00 0.00 O ATOM 41 CB SER A 5 5.928 1.867 -16.844 1.00 0.00 C ATOM 42 OG SER A 5 6.377 1.705 -18.178 1.00 0.00 O ATOM 0 H SER A 5 3.563 1.055 -17.327 1.00 0.00 H new ATOM 0 HA SER A 5 6.036 -0.245 -16.463 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.183 2.661 -16.802 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.760 2.177 -16.212 1.00 0.00 H new ATOM 0 HG SER A 5 6.755 2.550 -18.501 1.00 0.00 H new ATOM 48 N SER A 6 5.284 -0.390 -14.076 1.00 0.00 N ATOM 49 CA SER A 6 5.070 -0.400 -12.634 1.00 0.00 C ATOM 50 C SER A 6 6.133 0.431 -11.922 1.00 0.00 C ATOM 51 O SER A 6 7.160 0.777 -12.504 1.00 0.00 O ATOM 52 CB SER A 6 5.088 -1.835 -12.104 1.00 0.00 C ATOM 53 OG SER A 6 6.326 -2.465 -12.381 1.00 0.00 O ATOM 0 H SER A 6 5.608 -1.278 -14.460 1.00 0.00 H new ATOM 0 HA SER A 6 4.094 0.041 -12.433 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.911 -1.831 -11.028 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.277 -2.404 -12.558 1.00 0.00 H new ATOM 0 HG SER A 6 6.313 -3.380 -12.031 1.00 0.00 H new ATOM 59 N GLY A 7 5.877 0.749 -10.656 1.00 0.00 N ATOM 60 CA GLY A 7 6.820 1.537 -9.884 1.00 0.00 C ATOM 61 C GLY A 7 7.180 0.881 -8.565 1.00 0.00 C ATOM 62 O GLY A 7 7.180 1.531 -7.519 1.00 0.00 O ATOM 0 H GLY A 7 5.034 0.475 -10.152 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.726 1.690 -10.470 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.395 2.522 -9.692 1.00 0.00 H new ATOM 66 N THR A 8 7.486 -0.411 -8.613 1.00 0.00 N ATOM 67 CA THR A 8 7.846 -1.156 -7.413 1.00 0.00 C ATOM 68 C THR A 8 9.238 -1.765 -7.541 1.00 0.00 C ATOM 69 O THR A 8 9.448 -2.700 -8.312 1.00 0.00 O ATOM 70 CB THR A 8 6.832 -2.278 -7.122 1.00 0.00 C ATOM 71 OG1 THR A 8 7.218 -2.995 -5.944 1.00 0.00 O ATOM 72 CG2 THR A 8 6.736 -3.239 -8.297 1.00 0.00 C ATOM 0 H THR A 8 7.492 -0.964 -9.470 1.00 0.00 H new ATOM 0 HA THR A 8 7.837 -0.446 -6.586 1.00 0.00 H new ATOM 0 HB THR A 8 5.855 -1.822 -6.965 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.567 -3.705 -5.765 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.014 -4.023 -8.068 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.413 -2.696 -9.185 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.712 -3.688 -8.481 1.00 0.00 H new ATOM 80 N GLY A 9 10.186 -1.230 -6.778 1.00 0.00 N ATOM 81 CA GLY A 9 11.546 -1.734 -6.821 1.00 0.00 C ATOM 82 C GLY A 9 12.150 -1.892 -5.440 1.00 0.00 C ATOM 83 O GLY A 9 12.398 -3.010 -4.989 1.00 0.00 O ATOM 0 H GLY A 9 10.036 -0.456 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.557 -2.697 -7.331 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.163 -1.055 -7.409 1.00 0.00 H new ATOM 87 N GLU A 10 12.389 -0.770 -4.769 1.00 0.00 N ATOM 88 CA GLU A 10 12.971 -0.790 -3.432 1.00 0.00 C ATOM 89 C GLU A 10 11.989 -0.237 -2.403 1.00 0.00 C ATOM 90 O GLU A 10 12.093 0.916 -1.987 1.00 0.00 O ATOM 91 CB GLU A 10 14.267 0.023 -3.403 1.00 0.00 C ATOM 92 CG GLU A 10 15.306 -0.454 -4.403 1.00 0.00 C ATOM 93 CD GLU A 10 16.048 -1.689 -3.930 1.00 0.00 C ATOM 94 OE1 GLU A 10 16.210 -1.848 -2.702 1.00 0.00 O ATOM 95 OE2 GLU A 10 16.467 -2.495 -4.787 1.00 0.00 O ATOM 0 H GLU A 10 12.189 0.163 -5.129 1.00 0.00 H new ATOM 0 HA GLU A 10 13.194 -1.826 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.035 1.069 -3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.692 -0.022 -2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.818 -0.670 -5.353 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.022 0.347 -4.587 1.00 0.00 H new ATOM 102 N ASN A 11 11.034 -1.069 -1.998 1.00 0.00 N ATOM 103 CA ASN A 11 10.032 -0.664 -1.019 1.00 0.00 C ATOM 104 C ASN A 11 10.023 -1.614 0.175 1.00 0.00 C ATOM 105 O ASN A 11 9.248 -2.569 0.234 1.00 0.00 O ATOM 106 CB ASN A 11 8.645 -0.625 -1.664 1.00 0.00 C ATOM 107 CG ASN A 11 8.488 0.538 -2.625 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.731 1.691 -2.268 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.079 0.239 -3.853 1.00 0.00 N ATOM 0 H ASN A 11 10.933 -2.027 -2.333 1.00 0.00 H new ATOM 0 HA ASN A 11 10.289 0.334 -0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.468 -1.559 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.886 -0.554 -0.885 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.955 0.979 -4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.889 -0.731 -4.105 1.00 0.00 H new ATOM 116 N PRO A 12 10.905 -1.348 1.150 1.00 0.00 N ATOM 117 CA PRO A 12 11.017 -2.166 2.361 1.00 0.00 C ATOM 118 C PRO A 12 9.809 -2.014 3.278 1.00 0.00 C ATOM 119 O PRO A 12 9.702 -2.695 4.299 1.00 0.00 O ATOM 120 CB PRO A 12 12.276 -1.623 3.041 1.00 0.00 C ATOM 121 CG PRO A 12 12.397 -0.221 2.550 1.00 0.00 C ATOM 122 CD PRO A 12 11.859 -0.226 1.146 1.00 0.00 C ATOM 0 HA PRO A 12 11.066 -3.230 2.130 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.185 -1.656 4.127 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.154 -2.212 2.777 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.832 0.464 3.182 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.435 0.111 2.569 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.370 0.716 0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.651 -0.375 0.413 1.00 0.00 H new ATOM 130 N TYR A 13 8.901 -1.118 2.908 1.00 0.00 N ATOM 131 CA TYR A 13 7.700 -0.875 3.699 1.00 0.00 C ATOM 132 C TYR A 13 6.444 -1.206 2.899 1.00 0.00 C ATOM 133 O TYR A 13 6.015 -0.427 2.048 1.00 0.00 O ATOM 134 CB TYR A 13 7.654 0.582 4.161 1.00 0.00 C ATOM 135 CG TYR A 13 8.916 1.035 4.861 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.066 0.882 6.234 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.958 1.617 4.149 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.217 1.295 6.877 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.112 2.032 4.784 1.00 0.00 C ATOM 140 CZ TYR A 13 11.237 1.869 6.148 1.00 0.00 C ATOM 141 OH TYR A 13 12.385 2.282 6.784 1.00 0.00 O ATOM 0 H TYR A 13 8.974 -0.548 2.065 1.00 0.00 H new ATOM 0 HA TYR A 13 7.734 -1.526 4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.477 1.223 3.297 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.807 0.714 4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.269 0.433 6.808 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.864 1.747 3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.317 1.169 7.945 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.913 2.482 4.216 1.00 0.00 H new ATOM 0 HH TYR A 13 13.004 2.663 6.127 1.00 0.00 H new ATOM 151 N GLU A 14 5.860 -2.367 3.179 1.00 0.00 N ATOM 152 CA GLU A 14 4.653 -2.801 2.485 1.00 0.00 C ATOM 153 C GLU A 14 3.467 -2.864 3.443 1.00 0.00 C ATOM 154 O GLU A 14 3.617 -3.223 4.612 1.00 0.00 O ATOM 155 CB GLU A 14 4.874 -4.171 1.840 1.00 0.00 C ATOM 156 CG GLU A 14 5.422 -4.096 0.425 1.00 0.00 C ATOM 157 CD GLU A 14 6.279 -5.294 0.067 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.060 -6.377 0.648 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.171 -5.149 -0.796 1.00 0.00 O ATOM 0 H GLU A 14 6.203 -3.023 3.881 1.00 0.00 H new ATOM 0 HA GLU A 14 4.431 -2.072 1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.563 -4.747 2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.929 -4.714 1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.592 -4.024 -0.278 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.012 -3.186 0.316 1.00 0.00 H new ATOM 166 N CYS A 15 2.289 -2.511 2.941 1.00 0.00 N ATOM 167 CA CYS A 15 1.077 -2.525 3.750 1.00 0.00 C ATOM 168 C CYS A 15 0.649 -3.956 4.064 1.00 0.00 C ATOM 169 O CYS A 15 0.568 -4.801 3.172 1.00 0.00 O ATOM 170 CB CYS A 15 -0.054 -1.790 3.026 1.00 0.00 C ATOM 171 SG CYS A 15 -1.567 -1.591 4.020 1.00 0.00 S ATOM 0 H CYS A 15 2.148 -2.211 1.976 1.00 0.00 H new ATOM 0 HA CYS A 15 1.291 -2.014 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.302 -0.805 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.300 -2.333 2.114 1.00 0.00 H new ATOM 176 N HIS A 16 0.375 -4.220 5.338 1.00 0.00 N ATOM 177 CA HIS A 16 -0.045 -5.548 5.770 1.00 0.00 C ATOM 178 C HIS A 16 -1.565 -5.679 5.721 1.00 0.00 C ATOM 179 O HIS A 16 -2.150 -6.488 6.441 1.00 0.00 O ATOM 180 CB HIS A 16 0.457 -5.829 7.186 1.00 0.00 C ATOM 181 CG HIS A 16 -0.004 -4.824 8.196 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.250 -4.466 8.584 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.864 -4.050 8.938 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.114 -3.494 9.545 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.171 -3.262 9.740 1.00 0.00 N flip ATOM 0 H HIS A 16 0.436 -3.532 6.089 1.00 0.00 H new ATOM 0 HA HIS A 16 0.388 -6.279 5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.121 -6.820 7.492 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.547 -5.851 7.179 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.942 -4.083 8.873 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.926 -3.000 10.058 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.562 -2.588 10.398 1.00 0.00 H new ATOM 193 N GLU A 17 -2.196 -4.878 4.868 1.00 0.00 N ATOM 194 CA GLU A 17 -3.647 -4.905 4.728 1.00 0.00 C ATOM 195 C GLU A 17 -4.049 -5.215 3.289 1.00 0.00 C ATOM 196 O GLU A 17 -4.817 -6.142 3.032 1.00 0.00 O ATOM 197 CB GLU A 17 -4.248 -3.566 5.160 1.00 0.00 C ATOM 198 CG GLU A 17 -3.885 -3.166 6.581 1.00 0.00 C ATOM 199 CD GLU A 17 -4.827 -2.125 7.152 1.00 0.00 C ATOM 200 OE1 GLU A 17 -6.037 -2.414 7.262 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.354 -1.019 7.490 1.00 0.00 O ATOM 0 H GLU A 17 -1.726 -4.203 4.264 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.034 -5.694 5.373 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.911 -2.788 4.475 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.333 -3.619 5.072 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.898 -4.050 7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.867 -2.777 6.596 1.00 0.00 H new ATOM 208 N CYS A 18 -3.524 -4.431 2.353 1.00 0.00 N ATOM 209 CA CYS A 18 -3.827 -4.619 0.939 1.00 0.00 C ATOM 210 C CYS A 18 -2.635 -5.224 0.203 1.00 0.00 C ATOM 211 O CYS A 18 -2.787 -6.161 -0.580 1.00 0.00 O ATOM 212 CB CYS A 18 -4.213 -3.284 0.297 1.00 0.00 C ATOM 213 SG CYS A 18 -2.904 -2.019 0.368 1.00 0.00 S ATOM 0 H CYS A 18 -2.886 -3.659 2.548 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.668 -5.309 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.479 -3.458 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.104 -2.898 0.793 1.00 0.00 H new ATOM 218 N GLY A 19 -1.449 -4.682 0.462 1.00 0.00 N ATOM 219 CA GLY A 19 -0.249 -5.181 -0.184 1.00 0.00 C ATOM 220 C GLY A 19 0.522 -4.089 -0.899 1.00 0.00 C ATOM 221 O GLY A 19 1.288 -4.363 -1.823 1.00 0.00 O ATOM 0 H GLY A 19 -1.298 -3.907 1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.395 -5.647 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.521 -5.957 -0.899 1.00 0.00 H new ATOM 225 N LYS A 20 0.317 -2.847 -0.474 1.00 0.00 N ATOM 226 CA LYS A 20 0.998 -1.709 -1.079 1.00 0.00 C ATOM 227 C LYS A 20 2.471 -1.683 -0.685 1.00 0.00 C ATOM 228 O LYS A 20 2.906 -2.447 0.176 1.00 0.00 O ATOM 229 CB LYS A 20 0.323 -0.402 -0.658 1.00 0.00 C ATOM 230 CG LYS A 20 0.718 0.790 -1.512 1.00 0.00 C ATOM 231 CD LYS A 20 -0.297 1.916 -1.403 1.00 0.00 C ATOM 232 CE LYS A 20 -1.391 1.783 -2.451 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.089 3.077 -2.691 1.00 0.00 N ATOM 0 H LYS A 20 -0.316 -2.603 0.288 1.00 0.00 H new ATOM 0 HA LYS A 20 0.932 -1.812 -2.162 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.758 -0.530 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.574 -0.192 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.698 1.152 -1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.807 0.479 -2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.742 1.911 -0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.207 2.875 -1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.958 1.425 -3.385 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.114 1.034 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.827 2.945 -3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.524 3.406 -1.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.403 3.785 -3.024 1.00 0.00 H new ATOM 247 N ALA A 21 3.233 -0.797 -1.318 1.00 0.00 N ATOM 248 CA ALA A 21 4.656 -0.669 -1.030 1.00 0.00 C ATOM 249 C ALA A 21 5.082 0.795 -1.005 1.00 0.00 C ATOM 250 O ALA A 21 4.592 1.608 -1.789 1.00 0.00 O ATOM 251 CB ALA A 21 5.473 -1.441 -2.055 1.00 0.00 C ATOM 0 H ALA A 21 2.888 -0.157 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 21 4.841 -1.090 -0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.534 -1.337 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.197 -2.495 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.275 -1.045 -3.051 1.00 0.00 H new ATOM 257 N PHE A 22 5.996 1.125 -0.099 1.00 0.00 N ATOM 258 CA PHE A 22 6.487 2.493 0.029 1.00 0.00 C ATOM 259 C PHE A 22 7.993 2.509 0.273 1.00 0.00 C ATOM 260 O PHE A 22 8.573 1.516 0.713 1.00 0.00 O ATOM 261 CB PHE A 22 5.766 3.211 1.171 1.00 0.00 C ATOM 262 CG PHE A 22 4.274 3.034 1.144 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.702 1.814 1.465 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.445 4.088 0.797 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.330 1.648 1.440 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.072 3.929 0.771 1.00 0.00 C ATOM 267 CZ PHE A 22 1.514 2.707 1.094 1.00 0.00 C ATOM 0 H PHE A 22 6.412 0.464 0.558 1.00 0.00 H new ATOM 0 HA PHE A 22 6.282 3.015 -0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.150 2.842 2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.998 4.275 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.335 0.983 1.738 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.876 5.045 0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.897 0.691 1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.437 4.759 0.499 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.442 2.580 1.076 1.00 0.00 H new ATOM 277 N SER A 23 8.620 3.645 -0.016 1.00 0.00 N ATOM 278 CA SER A 23 10.060 3.791 0.167 1.00 0.00 C ATOM 279 C SER A 23 10.409 3.919 1.647 1.00 0.00 C ATOM 280 O SER A 23 11.266 3.198 2.158 1.00 0.00 O ATOM 281 CB SER A 23 10.571 5.014 -0.596 1.00 0.00 C ATOM 282 OG SER A 23 11.913 4.831 -1.013 1.00 0.00 O ATOM 0 H SER A 23 8.154 4.477 -0.378 1.00 0.00 H new ATOM 0 HA SER A 23 10.544 2.897 -0.227 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.938 5.195 -1.465 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.501 5.898 0.038 1.00 0.00 H new ATOM 0 HG SER A 23 12.216 5.626 -1.500 1.00 0.00 H new ATOM 288 N ARG A 24 9.738 4.841 2.329 1.00 0.00 N ATOM 289 CA ARG A 24 9.977 5.066 3.750 1.00 0.00 C ATOM 290 C ARG A 24 8.853 4.468 4.591 1.00 0.00 C ATOM 291 O ARG A 24 7.829 4.036 4.062 1.00 0.00 O ATOM 292 CB ARG A 24 10.103 6.563 4.037 1.00 0.00 C ATOM 293 CG ARG A 24 10.808 7.337 2.936 1.00 0.00 C ATOM 294 CD ARG A 24 11.558 8.538 3.492 1.00 0.00 C ATOM 295 NE ARG A 24 12.685 8.140 4.331 1.00 0.00 N ATOM 296 CZ ARG A 24 13.672 8.960 4.674 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.670 10.217 4.252 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.663 8.524 5.441 1.00 0.00 N ATOM 0 H ARG A 24 9.024 5.445 1.921 1.00 0.00 H new ATOM 0 HA ARG A 24 10.911 4.572 4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.107 6.981 4.183 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.647 6.701 4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.505 6.680 2.417 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.077 7.672 2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.919 9.153 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.873 9.155 4.074 1.00 0.00 H new ATOM 0 HE ARG A 24 12.716 7.179 4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.910 10.556 3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.429 10.845 4.517 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.668 7.558 5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.420 9.155 5.704 1.00 0.00 H new ATOM 312 N LYS A 25 9.052 4.446 5.905 1.00 0.00 N ATOM 313 CA LYS A 25 8.056 3.903 6.821 1.00 0.00 C ATOM 314 C LYS A 25 6.809 4.780 6.851 1.00 0.00 C ATOM 315 O LYS A 25 5.688 4.286 6.722 1.00 0.00 O ATOM 316 CB LYS A 25 8.642 3.781 8.230 1.00 0.00 C ATOM 317 CG LYS A 25 7.647 3.278 9.260 1.00 0.00 C ATOM 318 CD LYS A 25 7.407 1.784 9.121 1.00 0.00 C ATOM 319 CE LYS A 25 6.778 1.200 10.377 1.00 0.00 C ATOM 320 NZ LYS A 25 6.364 -0.217 10.183 1.00 0.00 N ATOM 0 H LYS A 25 9.895 4.798 6.359 1.00 0.00 H new ATOM 0 HA LYS A 25 7.773 2.912 6.465 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.496 3.105 8.202 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.017 4.755 8.544 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.017 3.496 10.262 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.703 3.811 9.146 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.756 1.597 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.352 1.280 8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.489 1.261 11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.910 1.796 10.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.940 -0.578 11.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.667 -0.273 9.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.196 -0.791 9.938 1.00 0.00 H new ATOM 334 N TYR A 26 7.011 6.082 7.021 1.00 0.00 N ATOM 335 CA TYR A 26 5.902 7.027 7.069 1.00 0.00 C ATOM 336 C TYR A 26 5.066 6.952 5.795 1.00 0.00 C ATOM 337 O TYR A 26 3.836 6.982 5.844 1.00 0.00 O ATOM 338 CB TYR A 26 6.426 8.451 7.265 1.00 0.00 C ATOM 339 CG TYR A 26 6.661 9.193 5.969 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.852 9.046 5.268 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.694 10.042 5.445 1.00 0.00 C ATOM 342 CE1 TYR A 26 8.073 9.722 4.084 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.905 10.721 4.261 1.00 0.00 C ATOM 344 CZ TYR A 26 7.096 10.558 3.584 1.00 0.00 C ATOM 345 OH TYR A 26 7.310 11.234 2.405 1.00 0.00 O ATOM 0 H TYR A 26 7.932 6.507 7.128 1.00 0.00 H new ATOM 0 HA TYR A 26 5.268 6.760 7.914 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.714 9.011 7.871 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.360 8.412 7.826 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.618 8.391 5.656 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.761 10.173 5.973 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.005 9.597 3.553 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.142 11.376 3.867 1.00 0.00 H new ATOM 0 HH TYR A 26 6.523 11.779 2.193 1.00 0.00 H new ATOM 355 N GLN A 27 5.743 6.853 4.656 1.00 0.00 N ATOM 356 CA GLN A 27 5.064 6.773 3.368 1.00 0.00 C ATOM 357 C GLN A 27 3.983 5.697 3.388 1.00 0.00 C ATOM 358 O GLN A 27 2.998 5.777 2.653 1.00 0.00 O ATOM 359 CB GLN A 27 6.070 6.481 2.254 1.00 0.00 C ATOM 360 CG GLN A 27 7.035 7.626 1.991 1.00 0.00 C ATOM 361 CD GLN A 27 7.723 7.512 0.644 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.324 6.714 -0.204 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.763 8.312 0.441 1.00 0.00 N ATOM 0 H GLN A 27 6.761 6.826 4.599 1.00 0.00 H new ATOM 0 HA GLN A 27 4.590 7.735 3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.640 5.589 2.515 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.528 6.256 1.336 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.494 8.571 2.039 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.788 7.650 2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.059 8.959 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.265 8.280 -0.446 1.00 0.00 H new ATOM 372 N LEU A 28 4.174 4.690 4.234 1.00 0.00 N ATOM 373 CA LEU A 28 3.216 3.596 4.350 1.00 0.00 C ATOM 374 C LEU A 28 2.125 3.933 5.360 1.00 0.00 C ATOM 375 O LEU A 28 0.937 3.750 5.090 1.00 0.00 O ATOM 376 CB LEU A 28 3.930 2.308 4.764 1.00 0.00 C ATOM 377 CG LEU A 28 3.046 1.212 5.359 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.871 0.917 4.440 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.858 -0.050 5.612 1.00 0.00 C ATOM 0 H LEU A 28 4.983 4.609 4.849 1.00 0.00 H new ATOM 0 HA LEU A 28 2.750 3.449 3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.439 1.902 3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.700 2.561 5.493 1.00 0.00 H new ATOM 0 HG LEU A 28 2.655 1.565 6.313 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.253 0.134 4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.275 1.820 4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.242 0.585 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.212 -0.819 6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.279 -0.407 4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.665 0.171 6.310 1.00 0.00 H new ATOM 391 N ILE A 29 2.534 4.429 6.523 1.00 0.00 N ATOM 392 CA ILE A 29 1.591 4.795 7.572 1.00 0.00 C ATOM 393 C ILE A 29 0.483 5.690 7.027 1.00 0.00 C ATOM 394 O ILE A 29 -0.699 5.458 7.282 1.00 0.00 O ATOM 395 CB ILE A 29 2.295 5.519 8.735 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.039 4.513 9.615 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.286 6.306 9.557 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.320 4.000 8.996 1.00 0.00 C ATOM 0 H ILE A 29 3.513 4.587 6.762 1.00 0.00 H new ATOM 0 HA ILE A 29 1.156 3.867 7.943 1.00 0.00 H new ATOM 0 HB ILE A 29 3.022 6.218 8.322 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.269 4.981 10.572 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.382 3.669 9.823 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.799 6.812 10.375 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.797 7.045 8.922 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.538 5.625 9.963 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.794 3.291 9.675 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.095 3.503 8.052 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.996 4.835 8.814 1.00 0.00 H new ATOM 410 N SER A 30 0.873 6.713 6.274 1.00 0.00 N ATOM 411 CA SER A 30 -0.087 7.645 5.693 1.00 0.00 C ATOM 412 C SER A 30 -1.152 6.900 4.894 1.00 0.00 C ATOM 413 O SER A 30 -2.304 7.329 4.822 1.00 0.00 O ATOM 414 CB SER A 30 0.630 8.654 4.794 1.00 0.00 C ATOM 415 OG SER A 30 -0.262 9.658 4.342 1.00 0.00 O ATOM 0 H SER A 30 1.847 6.918 6.052 1.00 0.00 H new ATOM 0 HA SER A 30 -0.577 8.179 6.507 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.453 9.114 5.342 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.066 8.138 3.938 1.00 0.00 H new ATOM 0 HG SER A 30 0.221 10.291 3.771 1.00 0.00 H new ATOM 421 N HIS A 31 -0.758 5.781 4.294 1.00 0.00 N ATOM 422 CA HIS A 31 -1.677 4.975 3.499 1.00 0.00 C ATOM 423 C HIS A 31 -2.623 4.184 4.399 1.00 0.00 C ATOM 424 O HIS A 31 -3.837 4.193 4.198 1.00 0.00 O ATOM 425 CB HIS A 31 -0.900 4.021 2.593 1.00 0.00 C ATOM 426 CG HIS A 31 -1.753 2.962 1.965 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.540 3.190 0.855 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.939 1.663 2.296 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.174 2.077 0.533 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.827 1.135 1.391 1.00 0.00 N ATOM 0 H HIS A 31 0.192 5.412 4.343 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.270 5.649 2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.412 4.597 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.111 3.543 3.174 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.620 4.079 0.361 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.475 1.139 3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.860 1.957 -0.292 1.00 0.00 H new ATOM 438 N GLN A 32 -2.057 3.502 5.389 1.00 0.00 N ATOM 439 CA GLN A 32 -2.850 2.705 6.318 1.00 0.00 C ATOM 440 C GLN A 32 -4.028 3.510 6.857 1.00 0.00 C ATOM 441 O GLN A 32 -5.053 2.946 7.240 1.00 0.00 O ATOM 442 CB GLN A 32 -1.978 2.215 7.476 1.00 0.00 C ATOM 443 CG GLN A 32 -0.763 1.420 7.028 1.00 0.00 C ATOM 444 CD GLN A 32 -0.176 0.574 8.141 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.206 1.089 9.192 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.103 -0.733 7.916 1.00 0.00 N ATOM 0 H GLN A 32 -1.053 3.485 5.569 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.240 1.843 5.777 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.645 3.074 8.058 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.583 1.596 8.139 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.043 0.775 6.195 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.001 2.106 6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.432 -1.117 7.030 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.282 -1.353 8.629 1.00 0.00 H new ATOM 455 N ARG A 33 -3.873 4.829 6.885 1.00 0.00 N ATOM 456 CA ARG A 33 -4.924 5.711 7.379 1.00 0.00 C ATOM 457 C ARG A 33 -6.242 5.444 6.659 1.00 0.00 C ATOM 458 O ARG A 33 -7.319 5.586 7.239 1.00 0.00 O ATOM 459 CB ARG A 33 -4.518 7.175 7.197 1.00 0.00 C ATOM 460 CG ARG A 33 -3.153 7.506 7.778 1.00 0.00 C ATOM 461 CD ARG A 33 -3.146 7.376 9.293 1.00 0.00 C ATOM 462 NE ARG A 33 -3.596 8.600 9.949 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.716 8.727 11.266 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.422 7.709 12.063 1.00 0.00 N ATOM 465 NH2 ARG A 33 -4.132 9.873 11.789 1.00 0.00 N ATOM 0 H ARG A 33 -3.030 5.311 6.572 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.063 5.509 8.441 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.518 7.414 6.133 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.267 7.812 7.667 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.403 6.840 7.351 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.874 8.522 7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.790 6.548 9.589 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.139 7.133 9.631 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.831 9.402 9.364 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.103 6.826 11.665 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.515 7.809 13.074 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.360 10.659 11.180 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.224 9.969 12.800 1.00 0.00 H new ATOM 479 N THR A 34 -6.149 5.056 5.391 1.00 0.00 N ATOM 480 CA THR A 34 -7.333 4.770 4.590 1.00 0.00 C ATOM 481 C THR A 34 -8.061 3.535 5.107 1.00 0.00 C ATOM 482 O THR A 34 -9.288 3.450 5.038 1.00 0.00 O ATOM 483 CB THR A 34 -6.971 4.556 3.109 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.360 3.273 2.934 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.027 5.644 2.620 1.00 0.00 C ATOM 0 H THR A 34 -5.266 4.933 4.896 1.00 0.00 H new ATOM 0 HA THR A 34 -7.988 5.637 4.674 1.00 0.00 H new ATOM 0 HB THR A 34 -7.889 4.603 2.523 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.447 3.294 3.290 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.785 5.472 1.571 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.507 6.617 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.111 5.624 3.211 1.00 0.00 H new ATOM 493 N HIS A 35 -7.299 2.578 5.627 1.00 0.00 N ATOM 494 CA HIS A 35 -7.873 1.347 6.158 1.00 0.00 C ATOM 495 C HIS A 35 -8.501 1.586 7.528 1.00 0.00 C ATOM 496 O HIS A 35 -9.440 0.894 7.920 1.00 0.00 O ATOM 497 CB HIS A 35 -6.800 0.261 6.258 1.00 0.00 C ATOM 498 CG HIS A 35 -6.385 -0.295 4.931 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.209 -1.081 4.154 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.225 -0.173 4.244 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.573 -1.420 3.047 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.367 -0.882 3.077 1.00 0.00 N ATOM 0 H HIS A 35 -6.282 2.631 5.692 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.654 1.015 5.474 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.924 0.672 6.760 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.174 -0.551 6.882 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.161 -1.357 4.396 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.351 0.379 4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.971 -2.033 2.252 1.00 0.00 H new ATOM 510 N ALA A 36 -7.975 2.570 8.251 1.00 0.00 N ATOM 511 CA ALA A 36 -8.485 2.901 9.575 1.00 0.00 C ATOM 512 C ALA A 36 -9.979 3.204 9.529 1.00 0.00 C ATOM 513 O ALA A 36 -10.418 4.104 8.814 1.00 0.00 O ATOM 514 CB ALA A 36 -7.723 4.084 10.154 1.00 0.00 C ATOM 0 H ALA A 36 -7.196 3.151 7.941 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.336 2.035 10.220 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.115 4.320 11.143 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.665 3.832 10.233 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.842 4.948 9.501 1.00 0.00 H new ATOM 520 N GLY A 37 -10.756 2.444 10.295 1.00 0.00 N ATOM 521 CA GLY A 37 -12.193 2.647 10.325 1.00 0.00 C ATOM 522 C GLY A 37 -12.944 1.411 10.779 1.00 0.00 C ATOM 523 O GLY A 37 -13.847 1.496 11.610 1.00 0.00 O ATOM 0 H GLY A 37 -10.416 1.692 10.895 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.426 3.476 10.994 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.537 2.933 9.331 1.00 0.00 H new ATOM 527 N GLU A 38 -12.569 0.259 10.232 1.00 0.00 N ATOM 528 CA GLU A 38 -13.216 -1.000 10.585 1.00 0.00 C ATOM 529 C GLU A 38 -12.261 -2.175 10.394 1.00 0.00 C ATOM 530 O GLU A 38 -11.347 -2.120 9.571 1.00 0.00 O ATOM 531 CB GLU A 38 -14.473 -1.208 9.738 1.00 0.00 C ATOM 532 CG GLU A 38 -14.180 -1.539 8.284 1.00 0.00 C ATOM 533 CD GLU A 38 -13.832 -0.312 7.464 1.00 0.00 C ATOM 534 OE1 GLU A 38 -14.265 0.797 7.842 1.00 0.00 O ATOM 535 OE2 GLU A 38 -13.126 -0.461 6.445 1.00 0.00 O ATOM 0 H GLU A 38 -11.822 0.171 9.544 1.00 0.00 H new ATOM 0 HA GLU A 38 -13.499 -0.951 11.637 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -15.065 -2.013 10.173 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -15.083 -0.306 9.781 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -13.354 -2.249 8.236 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -15.049 -2.030 7.845 1.00 0.00 H new ATOM 542 N LYS A 39 -12.479 -3.237 11.161 1.00 0.00 N ATOM 543 CA LYS A 39 -11.640 -4.427 11.078 1.00 0.00 C ATOM 544 C LYS A 39 -12.175 -5.398 10.031 1.00 0.00 C ATOM 545 O LYS A 39 -13.380 -5.621 9.915 1.00 0.00 O ATOM 546 CB LYS A 39 -11.565 -5.119 12.440 1.00 0.00 C ATOM 547 CG LYS A 39 -11.027 -4.229 13.547 1.00 0.00 C ATOM 548 CD LYS A 39 -10.738 -5.022 14.810 1.00 0.00 C ATOM 549 CE LYS A 39 -10.651 -4.117 16.029 1.00 0.00 C ATOM 550 NZ LYS A 39 -9.986 -4.794 17.177 1.00 0.00 N ATOM 0 H LYS A 39 -13.230 -3.298 11.848 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.639 -4.115 10.780 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -12.560 -5.467 12.717 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.931 -6.002 12.355 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.115 -3.737 13.209 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -11.750 -3.443 13.767 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.522 -5.764 14.962 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.801 -5.567 14.692 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.099 -3.213 15.771 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.654 -3.806 16.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.946 -4.144 17.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.526 -5.643 17.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.020 -5.069 16.906 1.00 0.00 H new ATOM 564 N PRO A 40 -11.260 -5.991 9.250 1.00 0.00 N ATOM 565 CA PRO A 40 -11.617 -6.950 8.200 1.00 0.00 C ATOM 566 C PRO A 40 -12.129 -8.269 8.769 1.00 0.00 C ATOM 567 O PRO A 40 -12.334 -8.397 9.976 1.00 0.00 O ATOM 568 CB PRO A 40 -10.298 -7.166 7.454 1.00 0.00 C ATOM 569 CG PRO A 40 -9.240 -6.855 8.456 1.00 0.00 C ATOM 570 CD PRO A 40 -9.806 -5.772 9.332 1.00 0.00 C ATOM 0 HA PRO A 40 -12.425 -6.581 7.568 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.211 -8.190 7.092 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -10.224 -6.513 6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.986 -7.738 9.042 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.324 -6.523 7.967 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.445 -5.854 10.357 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.528 -4.780 8.975 1.00 0.00 H new ATOM 578 N SER A 41 -12.335 -9.246 7.892 1.00 0.00 N ATOM 579 CA SER A 41 -12.826 -10.555 8.307 1.00 0.00 C ATOM 580 C SER A 41 -11.709 -11.593 8.266 1.00 0.00 C ATOM 581 O SER A 41 -11.456 -12.208 7.231 1.00 0.00 O ATOM 582 CB SER A 41 -13.983 -10.997 7.408 1.00 0.00 C ATOM 583 OG SER A 41 -13.550 -11.172 6.070 1.00 0.00 O ATOM 0 H SER A 41 -12.170 -9.156 6.890 1.00 0.00 H new ATOM 0 HA SER A 41 -13.183 -10.473 9.333 1.00 0.00 H new ATOM 0 HB2 SER A 41 -14.403 -11.930 7.783 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.779 -10.253 7.442 1.00 0.00 H new ATOM 0 HG SER A 41 -12.721 -11.694 6.060 1.00 0.00 H new ATOM 589 N GLY A 42 -11.044 -11.782 9.402 1.00 0.00 N ATOM 590 CA GLY A 42 -9.961 -12.746 9.475 1.00 0.00 C ATOM 591 C GLY A 42 -10.353 -14.000 10.231 1.00 0.00 C ATOM 592 O GLY A 42 -10.899 -14.947 9.665 1.00 0.00 O ATOM 0 H GLY A 42 -11.236 -11.285 10.272 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.650 -13.016 8.466 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.101 -12.286 9.961 1.00 0.00 H new ATOM 596 N PRO A 43 -10.069 -14.019 11.542 1.00 0.00 N ATOM 597 CA PRO A 43 -10.385 -15.161 12.404 1.00 0.00 C ATOM 598 C PRO A 43 -11.885 -15.322 12.627 1.00 0.00 C ATOM 599 O PRO A 43 -12.658 -14.390 12.407 1.00 0.00 O ATOM 600 CB PRO A 43 -9.683 -14.817 13.721 1.00 0.00 C ATOM 601 CG PRO A 43 -9.588 -13.330 13.721 1.00 0.00 C ATOM 602 CD PRO A 43 -9.418 -12.925 12.283 1.00 0.00 C ATOM 0 HA PRO A 43 -10.060 -16.104 11.965 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.251 -15.178 14.579 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.696 -15.277 13.776 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.485 -12.882 14.149 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.744 -12.993 14.324 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -9.890 -11.964 12.078 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.366 -12.828 12.014 1.00 0.00 H new ATOM 610 N SER A 44 -12.290 -16.510 13.065 1.00 0.00 N ATOM 611 CA SER A 44 -13.698 -16.794 13.314 1.00 0.00 C ATOM 612 C SER A 44 -14.542 -16.477 12.083 1.00 0.00 C ATOM 613 O SER A 44 -15.639 -15.930 12.193 1.00 0.00 O ATOM 614 CB SER A 44 -14.199 -15.984 14.512 1.00 0.00 C ATOM 615 OG SER A 44 -13.349 -16.152 15.632 1.00 0.00 O ATOM 0 H SER A 44 -11.662 -17.291 13.255 1.00 0.00 H new ATOM 0 HA SER A 44 -13.795 -17.857 13.536 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.250 -14.928 14.245 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.211 -16.297 14.769 1.00 0.00 H new ATOM 0 HG SER A 44 -13.690 -15.623 16.383 1.00 0.00 H new ATOM 621 N SER A 45 -14.021 -16.825 10.911 1.00 0.00 N ATOM 622 CA SER A 45 -14.724 -16.576 9.657 1.00 0.00 C ATOM 623 C SER A 45 -13.986 -17.215 8.485 1.00 0.00 C ATOM 624 O SER A 45 -12.891 -17.752 8.644 1.00 0.00 O ATOM 625 CB SER A 45 -14.872 -15.071 9.423 1.00 0.00 C ATOM 626 OG SER A 45 -15.904 -14.800 8.490 1.00 0.00 O ATOM 0 H SER A 45 -13.115 -17.280 10.803 1.00 0.00 H new ATOM 0 HA SER A 45 -15.715 -17.025 9.727 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.091 -14.573 10.367 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.930 -14.662 9.057 1.00 0.00 H new ATOM 0 HG SER A 45 -15.980 -13.832 8.359 1.00 0.00 H new ATOM 632 N GLY A 46 -14.596 -17.152 7.305 1.00 0.00 N ATOM 633 CA GLY A 46 -13.985 -17.728 6.122 1.00 0.00 C ATOM 634 C GLY A 46 -12.879 -16.857 5.558 1.00 0.00 C ATOM 635 O GLY A 46 -11.709 -17.207 5.702 1.00 0.00 O ATOM 0 H GLY A 46 -15.503 -16.712 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -13.581 -18.710 6.367 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -14.749 -17.879 5.359 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -3.131 -0.938 2.422 1.00 0.00 ZN