USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 123 HIS HE2 : A 123 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 127 HIS HE2 : A 127 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 109 HIS : no HD1:sc= 0 X(o=-0.31,f=-0.19) USER MOD Set 1.2: A 124 GLN : amide:sc= -0.315 X(o=-0.31,f=-0.19) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 SER OG : rot 180:sc= 0 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 GLN : amide:sc= -0.0221 K(o=-0.022,f=-0.99) USER MOD Single : A 103 LYS NZ :NH3+ 137:sc= -0.0211 (180deg=-0.295) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot -150:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ -138:sc= -0.0482 (180deg=-1.94!) USER MOD Single : A 119 ASN : amide:sc= -0.256 X(o=-0.26,f=0) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -54:sc= 1.18 USER MOD Single : A 131 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 SER OG : rot 180:sc= 0 USER MOD Single : A 135 SER OG : rot 180:sc= 0 USER MOD Single : A 136 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 93 -0.226 -17.164 -12.774 1.00 0.00 N ATOM 2 CA GLY A 93 1.148 -17.612 -12.904 1.00 0.00 C ATOM 3 C GLY A 93 1.394 -18.359 -14.200 1.00 0.00 C ATOM 4 O GLY A 93 1.575 -19.576 -14.199 1.00 0.00 O ATOM 0 HA2 GLY A 93 1.814 -16.751 -12.853 1.00 0.00 H new ATOM 0 HA3 GLY A 93 1.397 -18.259 -12.063 1.00 0.00 H new ATOM 8 N SER A 94 1.398 -17.628 -15.311 1.00 0.00 N ATOM 9 CA SER A 94 1.617 -18.230 -16.621 1.00 0.00 C ATOM 10 C SER A 94 3.062 -18.037 -17.072 1.00 0.00 C ATOM 11 O SER A 94 3.792 -19.005 -17.285 1.00 0.00 O ATOM 12 CB SER A 94 0.664 -17.622 -17.651 1.00 0.00 C ATOM 13 OG SER A 94 -0.687 -17.885 -17.313 1.00 0.00 O ATOM 0 H SER A 94 1.252 -16.619 -15.330 1.00 0.00 H new ATOM 0 HA SER A 94 1.419 -19.299 -16.540 1.00 0.00 H new ATOM 0 HB2 SER A 94 0.825 -16.545 -17.709 1.00 0.00 H new ATOM 0 HB3 SER A 94 0.881 -18.030 -18.638 1.00 0.00 H new ATOM 0 HG SER A 94 -1.276 -17.485 -17.986 1.00 0.00 H new ATOM 19 N SER A 95 3.467 -16.780 -17.217 1.00 0.00 N ATOM 20 CA SER A 95 4.823 -16.458 -17.647 1.00 0.00 C ATOM 21 C SER A 95 5.709 -16.129 -16.449 1.00 0.00 C ATOM 22 O SER A 95 6.763 -16.734 -16.257 1.00 0.00 O ATOM 23 CB SER A 95 4.805 -15.280 -18.622 1.00 0.00 C ATOM 24 OG SER A 95 4.551 -15.717 -19.946 1.00 0.00 O ATOM 0 H SER A 95 2.876 -15.967 -17.043 1.00 0.00 H new ATOM 0 HA SER A 95 5.235 -17.332 -18.152 1.00 0.00 H new ATOM 0 HB2 SER A 95 4.040 -14.565 -18.319 1.00 0.00 H new ATOM 0 HB3 SER A 95 5.762 -14.759 -18.585 1.00 0.00 H new ATOM 0 HG SER A 95 4.543 -14.945 -20.549 1.00 0.00 H new ATOM 30 N GLY A 96 5.273 -15.164 -15.646 1.00 0.00 N ATOM 31 CA GLY A 96 6.037 -14.769 -14.477 1.00 0.00 C ATOM 32 C GLY A 96 6.459 -13.314 -14.524 1.00 0.00 C ATOM 33 O GLY A 96 5.969 -12.545 -15.351 1.00 0.00 O ATOM 0 H GLY A 96 4.404 -14.648 -15.784 1.00 0.00 H new ATOM 0 HA2 GLY A 96 5.440 -14.942 -13.581 1.00 0.00 H new ATOM 0 HA3 GLY A 96 6.923 -15.399 -14.396 1.00 0.00 H new ATOM 37 N SER A 97 7.368 -12.934 -13.632 1.00 0.00 N ATOM 38 CA SER A 97 7.852 -11.560 -13.571 1.00 0.00 C ATOM 39 C SER A 97 9.377 -11.519 -13.599 1.00 0.00 C ATOM 40 O SER A 97 10.042 -12.484 -13.223 1.00 0.00 O ATOM 41 CB SER A 97 7.335 -10.871 -12.307 1.00 0.00 C ATOM 42 OG SER A 97 5.966 -10.528 -12.437 1.00 0.00 O ATOM 0 H SER A 97 7.784 -13.559 -12.941 1.00 0.00 H new ATOM 0 HA SER A 97 7.476 -11.029 -14.446 1.00 0.00 H new ATOM 0 HB2 SER A 97 7.468 -11.530 -11.449 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.921 -9.973 -12.113 1.00 0.00 H new ATOM 0 HG SER A 97 5.659 -10.091 -11.616 1.00 0.00 H new ATOM 48 N SER A 98 9.924 -10.394 -14.049 1.00 0.00 N ATOM 49 CA SER A 98 11.370 -10.226 -14.130 1.00 0.00 C ATOM 50 C SER A 98 11.999 -10.254 -12.740 1.00 0.00 C ATOM 51 O SER A 98 11.747 -9.377 -11.915 1.00 0.00 O ATOM 52 CB SER A 98 11.714 -8.911 -14.832 1.00 0.00 C ATOM 53 OG SER A 98 13.116 -8.757 -14.968 1.00 0.00 O ATOM 0 H SER A 98 9.387 -9.585 -14.363 1.00 0.00 H new ATOM 0 HA SER A 98 11.775 -11.055 -14.710 1.00 0.00 H new ATOM 0 HB2 SER A 98 11.245 -8.887 -15.816 1.00 0.00 H new ATOM 0 HB3 SER A 98 11.307 -8.075 -14.264 1.00 0.00 H new ATOM 0 HG SER A 98 13.310 -7.910 -15.421 1.00 0.00 H new ATOM 59 N GLY A 99 12.820 -11.269 -12.489 1.00 0.00 N ATOM 60 CA GLY A 99 13.473 -11.393 -11.199 1.00 0.00 C ATOM 61 C GLY A 99 12.748 -12.348 -10.272 1.00 0.00 C ATOM 62 O GLY A 99 11.520 -12.431 -10.290 1.00 0.00 O ATOM 0 H GLY A 99 13.045 -12.007 -13.156 1.00 0.00 H new ATOM 0 HA2 GLY A 99 14.496 -11.740 -11.345 1.00 0.00 H new ATOM 0 HA3 GLY A 99 13.533 -10.411 -10.730 1.00 0.00 H new ATOM 66 N THR A 100 13.510 -13.074 -9.459 1.00 0.00 N ATOM 67 CA THR A 100 12.933 -14.031 -8.523 1.00 0.00 C ATOM 68 C THR A 100 13.504 -13.841 -7.122 1.00 0.00 C ATOM 69 O THR A 100 14.716 -13.902 -6.921 1.00 0.00 O ATOM 70 CB THR A 100 13.185 -15.481 -8.975 1.00 0.00 C ATOM 71 OG1 THR A 100 12.589 -15.705 -10.258 1.00 0.00 O ATOM 72 CG2 THR A 100 12.616 -16.469 -7.967 1.00 0.00 C ATOM 0 H THR A 100 14.528 -13.017 -9.430 1.00 0.00 H new ATOM 0 HA THR A 100 11.859 -13.846 -8.504 1.00 0.00 H new ATOM 0 HB THR A 100 14.262 -15.635 -9.043 1.00 0.00 H new ATOM 0 HG1 THR A 100 12.755 -16.629 -10.539 1.00 0.00 H new ATOM 0 HG21 THR A 100 12.806 -17.487 -8.308 1.00 0.00 H new ATOM 0 HG22 THR A 100 13.092 -16.316 -6.999 1.00 0.00 H new ATOM 0 HG23 THR A 100 11.541 -16.313 -7.872 1.00 0.00 H new ATOM 80 N GLY A 101 12.621 -13.611 -6.154 1.00 0.00 N ATOM 81 CA GLY A 101 13.056 -13.417 -4.784 1.00 0.00 C ATOM 82 C GLY A 101 11.923 -12.994 -3.870 1.00 0.00 C ATOM 83 O GLY A 101 10.821 -13.536 -3.946 1.00 0.00 O ATOM 0 H GLY A 101 11.612 -13.556 -6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 101 13.494 -14.343 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 101 13.841 -12.661 -4.759 1.00 0.00 H new ATOM 87 N GLN A 102 12.195 -12.024 -3.002 1.00 0.00 N ATOM 88 CA GLN A 102 11.190 -11.532 -2.068 1.00 0.00 C ATOM 89 C GLN A 102 11.549 -10.137 -1.568 1.00 0.00 C ATOM 90 O GLN A 102 12.707 -9.855 -1.259 1.00 0.00 O ATOM 91 CB GLN A 102 11.049 -12.491 -0.885 1.00 0.00 C ATOM 92 CG GLN A 102 9.659 -12.500 -0.271 1.00 0.00 C ATOM 93 CD GLN A 102 9.670 -12.884 1.195 1.00 0.00 C ATOM 94 OE1 GLN A 102 10.665 -13.401 1.706 1.00 0.00 O ATOM 95 NE2 GLN A 102 8.562 -12.634 1.882 1.00 0.00 N ATOM 0 H GLN A 102 13.102 -11.564 -2.927 1.00 0.00 H new ATOM 0 HA GLN A 102 10.237 -11.475 -2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 102 11.298 -13.500 -1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 102 11.774 -12.218 -0.118 1.00 0.00 H new ATOM 0 HG2 GLN A 102 9.212 -11.512 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 102 9.028 -13.198 -0.821 1.00 0.00 H new ATOM 0 HE21 GLN A 102 7.761 -12.204 1.419 1.00 0.00 H new ATOM 0 HE22 GLN A 102 8.512 -12.871 2.873 1.00 0.00 H new ATOM 104 N LYS A 103 10.549 -9.266 -1.490 1.00 0.00 N ATOM 105 CA LYS A 103 10.758 -7.899 -1.026 1.00 0.00 C ATOM 106 C LYS A 103 9.756 -7.536 0.065 1.00 0.00 C ATOM 107 O LYS A 103 8.654 -8.081 0.136 1.00 0.00 O ATOM 108 CB LYS A 103 10.634 -6.918 -2.194 1.00 0.00 C ATOM 109 CG LYS A 103 11.873 -6.856 -3.070 1.00 0.00 C ATOM 110 CD LYS A 103 11.883 -7.971 -4.102 1.00 0.00 C ATOM 111 CE LYS A 103 13.222 -8.055 -4.819 1.00 0.00 C ATOM 112 NZ LYS A 103 14.315 -8.480 -3.902 1.00 0.00 N ATOM 0 H LYS A 103 9.585 -9.482 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 103 11.763 -7.833 -0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.779 -7.203 -2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.427 -5.923 -1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 103 11.914 -5.891 -3.575 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.764 -6.928 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.670 -8.922 -3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.089 -7.802 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.147 -8.760 -5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 103 13.466 -7.083 -5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.918 -9.180 -4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.888 -7.653 -3.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.905 -8.905 -3.046 1.00 0.00 H new ATOM 126 N PRO A 104 10.144 -6.593 0.936 1.00 0.00 N ATOM 127 CA PRO A 104 9.293 -6.134 2.039 1.00 0.00 C ATOM 128 C PRO A 104 8.095 -5.328 1.549 1.00 0.00 C ATOM 129 O PRO A 104 7.159 -5.068 2.305 1.00 0.00 O ATOM 130 CB PRO A 104 10.230 -5.251 2.866 1.00 0.00 C ATOM 131 CG PRO A 104 11.261 -4.781 1.899 1.00 0.00 C ATOM 132 CD PRO A 104 11.444 -5.901 0.912 1.00 0.00 C ATOM 0 HA PRO A 104 8.866 -6.966 2.598 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.694 -4.413 3.311 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.682 -5.811 3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.939 -3.868 1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.198 -4.552 2.408 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.681 -5.525 -0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.258 -6.565 1.204 1.00 0.00 H new ATOM 140 N PHE A 105 8.130 -4.935 0.280 1.00 0.00 N ATOM 141 CA PHE A 105 7.047 -4.158 -0.310 1.00 0.00 C ATOM 142 C PHE A 105 6.856 -4.519 -1.780 1.00 0.00 C ATOM 143 O PHE A 105 7.670 -4.158 -2.629 1.00 0.00 O ATOM 144 CB PHE A 105 7.333 -2.661 -0.174 1.00 0.00 C ATOM 145 CG PHE A 105 7.755 -2.254 1.209 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.810 -2.000 2.190 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.098 -2.126 1.528 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.197 -1.625 3.462 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.490 -1.752 2.799 1.00 0.00 C ATOM 150 CZ PHE A 105 8.538 -1.502 3.768 1.00 0.00 C ATOM 0 H PHE A 105 8.897 -5.142 -0.360 1.00 0.00 H new ATOM 0 HA PHE A 105 6.128 -4.396 0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.115 -2.383 -0.880 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.439 -2.102 -0.452 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.760 -2.096 1.958 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.847 -2.321 0.774 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.451 -1.428 4.217 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.540 -1.655 3.035 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.842 -1.211 4.763 1.00 0.00 H new ATOM 160 N GLU A 106 5.775 -5.235 -2.071 1.00 0.00 N ATOM 161 CA GLU A 106 5.478 -5.647 -3.438 1.00 0.00 C ATOM 162 C GLU A 106 4.112 -5.128 -3.878 1.00 0.00 C ATOM 163 O GLU A 106 3.154 -5.134 -3.105 1.00 0.00 O ATOM 164 CB GLU A 106 5.517 -7.172 -3.555 1.00 0.00 C ATOM 165 CG GLU A 106 5.733 -7.669 -4.975 1.00 0.00 C ATOM 166 CD GLU A 106 5.946 -9.168 -5.043 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.109 -9.913 -4.490 1.00 0.00 O ATOM 168 OE2 GLU A 106 6.950 -9.598 -5.649 1.00 0.00 O ATOM 0 H GLU A 106 5.091 -5.542 -1.379 1.00 0.00 H new ATOM 0 HA GLU A 106 6.238 -5.220 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.315 -7.556 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.581 -7.581 -3.174 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.870 -7.401 -5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.597 -7.163 -5.405 1.00 0.00 H new ATOM 175 N CYS A 107 4.031 -4.677 -5.126 1.00 0.00 N ATOM 176 CA CYS A 107 2.784 -4.153 -5.671 1.00 0.00 C ATOM 177 C CYS A 107 1.901 -5.282 -6.194 1.00 0.00 C ATOM 178 O CYS A 107 1.791 -5.491 -7.402 1.00 0.00 O ATOM 179 CB CYS A 107 3.074 -3.155 -6.794 1.00 0.00 C ATOM 180 SG CYS A 107 1.664 -2.083 -7.219 1.00 0.00 S ATOM 0 H CYS A 107 4.815 -4.664 -5.779 1.00 0.00 H new ATOM 0 HA CYS A 107 2.252 -3.642 -4.868 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.917 -2.529 -6.501 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.380 -3.705 -7.684 1.00 0.00 H new ATOM 185 N THR A 108 1.274 -6.009 -5.274 1.00 0.00 N ATOM 186 CA THR A 108 0.401 -7.117 -5.641 1.00 0.00 C ATOM 187 C THR A 108 -0.407 -6.790 -6.892 1.00 0.00 C ATOM 188 O THR A 108 -0.775 -7.683 -7.656 1.00 0.00 O ATOM 189 CB THR A 108 -0.567 -7.473 -4.497 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.504 -8.462 -4.937 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.314 -6.238 -4.017 1.00 0.00 C ATOM 0 H THR A 108 1.355 -5.850 -4.270 1.00 0.00 H new ATOM 0 HA THR A 108 1.045 -7.973 -5.841 1.00 0.00 H new ATOM 0 HB THR A 108 0.017 -7.871 -3.667 1.00 0.00 H new ATOM 0 HG1 THR A 108 -2.115 -8.684 -4.203 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.992 -6.514 -3.209 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.600 -5.499 -3.655 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.887 -5.815 -4.843 1.00 0.00 H new ATOM 199 N HIS A 109 -0.678 -5.505 -7.096 1.00 0.00 N ATOM 200 CA HIS A 109 -1.442 -5.061 -8.257 1.00 0.00 C ATOM 201 C HIS A 109 -0.812 -5.571 -9.550 1.00 0.00 C ATOM 202 O HIS A 109 -1.495 -6.136 -10.404 1.00 0.00 O ATOM 203 CB HIS A 109 -1.526 -3.534 -8.284 1.00 0.00 C ATOM 204 CG HIS A 109 -2.425 -2.965 -7.230 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.774 -3.242 -7.161 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.161 -2.130 -6.198 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.301 -2.602 -6.133 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.343 -1.920 -5.532 1.00 0.00 N ATOM 0 H HIS A 109 -0.381 -4.754 -6.474 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.449 -5.472 -8.178 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.525 -3.121 -8.158 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.881 -3.215 -9.264 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.200 -1.708 -5.946 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.339 -2.631 -5.835 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.462 -1.332 -4.707 1.00 0.00 H new ATOM 216 N CYS A 110 0.493 -5.366 -9.687 1.00 0.00 N ATOM 217 CA CYS A 110 1.216 -5.803 -10.875 1.00 0.00 C ATOM 218 C CYS A 110 2.359 -6.742 -10.502 1.00 0.00 C ATOM 219 O CYS A 110 2.589 -7.752 -11.166 1.00 0.00 O ATOM 220 CB CYS A 110 1.762 -4.595 -11.639 1.00 0.00 C ATOM 221 SG CYS A 110 2.903 -3.557 -10.670 1.00 0.00 S ATOM 0 H CYS A 110 1.072 -4.899 -8.989 1.00 0.00 H new ATOM 0 HA CYS A 110 0.519 -6.344 -11.515 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.278 -4.946 -12.533 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.925 -3.982 -11.974 1.00 0.00 H new ATOM 226 N GLY A 111 3.073 -6.401 -9.434 1.00 0.00 N ATOM 227 CA GLY A 111 4.183 -7.224 -8.990 1.00 0.00 C ATOM 228 C GLY A 111 5.457 -6.424 -8.799 1.00 0.00 C ATOM 229 O GLY A 111 6.530 -6.991 -8.591 1.00 0.00 O ATOM 0 H GLY A 111 2.903 -5.570 -8.868 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.918 -7.710 -8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.360 -8.015 -9.719 1.00 0.00 H new ATOM 233 N LYS A 112 5.340 -5.102 -8.871 1.00 0.00 N ATOM 234 CA LYS A 112 6.491 -4.222 -8.705 1.00 0.00 C ATOM 235 C LYS A 112 6.980 -4.233 -7.261 1.00 0.00 C ATOM 236 O LYS A 112 6.263 -3.822 -6.349 1.00 0.00 O ATOM 237 CB LYS A 112 6.131 -2.794 -9.122 1.00 0.00 C ATOM 238 CG LYS A 112 7.336 -1.943 -9.481 1.00 0.00 C ATOM 239 CD LYS A 112 7.751 -2.146 -10.929 1.00 0.00 C ATOM 240 CE LYS A 112 8.786 -1.119 -11.361 1.00 0.00 C ATOM 241 NZ LYS A 112 9.494 -1.534 -12.604 1.00 0.00 N ATOM 0 H LYS A 112 4.460 -4.617 -9.043 1.00 0.00 H new ATOM 0 HA LYS A 112 7.293 -4.590 -9.345 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.457 -2.833 -9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.587 -2.313 -8.309 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.103 -0.892 -9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.169 -2.194 -8.824 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.158 -3.149 -11.055 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.875 -2.074 -11.573 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.298 -0.158 -11.525 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.512 -0.976 -10.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.191 -0.808 -12.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.981 -2.438 -12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.805 -1.646 -13.375 1.00 0.00 H new ATOM 255 N SER A 113 8.207 -4.705 -7.060 1.00 0.00 N ATOM 256 CA SER A 113 8.791 -4.771 -5.725 1.00 0.00 C ATOM 257 C SER A 113 9.571 -3.499 -5.410 1.00 0.00 C ATOM 258 O SER A 113 9.923 -2.734 -6.309 1.00 0.00 O ATOM 259 CB SER A 113 9.710 -5.989 -5.608 1.00 0.00 C ATOM 260 OG SER A 113 10.857 -5.843 -6.428 1.00 0.00 O ATOM 0 H SER A 113 8.815 -5.047 -7.804 1.00 0.00 H new ATOM 0 HA SER A 113 7.979 -4.866 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.015 -6.120 -4.570 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.165 -6.888 -5.896 1.00 0.00 H new ATOM 0 HG SER A 113 11.164 -6.726 -6.721 1.00 0.00 H new ATOM 266 N PHE A 114 9.839 -3.279 -4.127 1.00 0.00 N ATOM 267 CA PHE A 114 10.577 -2.099 -3.691 1.00 0.00 C ATOM 268 C PHE A 114 11.348 -2.383 -2.406 1.00 0.00 C ATOM 269 O PHE A 114 11.241 -3.468 -1.833 1.00 0.00 O ATOM 270 CB PHE A 114 9.620 -0.924 -3.476 1.00 0.00 C ATOM 271 CG PHE A 114 8.900 -0.500 -4.724 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.785 -1.195 -5.165 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.337 0.593 -5.454 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.121 -0.808 -6.314 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.676 0.985 -6.604 1.00 0.00 C ATOM 276 CZ PHE A 114 7.566 0.284 -7.033 1.00 0.00 C ATOM 0 H PHE A 114 9.556 -3.902 -3.371 1.00 0.00 H new ATOM 0 HA PHE A 114 11.292 -1.839 -4.472 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.886 -1.198 -2.718 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.181 -0.076 -3.084 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.431 -2.048 -4.605 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.204 1.145 -5.122 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.255 -1.359 -6.649 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.027 1.838 -7.166 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.047 0.589 -7.929 1.00 0.00 H new ATOM 286 N ARG A 115 12.127 -1.403 -1.961 1.00 0.00 N ATOM 287 CA ARG A 115 12.918 -1.548 -0.745 1.00 0.00 C ATOM 288 C ARG A 115 12.165 -0.997 0.463 1.00 0.00 C ATOM 289 O ARG A 115 12.138 -1.618 1.525 1.00 0.00 O ATOM 290 CB ARG A 115 14.259 -0.827 -0.895 1.00 0.00 C ATOM 291 CG ARG A 115 15.228 -1.531 -1.831 1.00 0.00 C ATOM 292 CD ARG A 115 15.000 -1.124 -3.278 1.00 0.00 C ATOM 293 NE ARG A 115 15.674 0.128 -3.607 1.00 0.00 N ATOM 294 CZ ARG A 115 15.344 0.891 -4.644 1.00 0.00 C ATOM 295 NH1 ARG A 115 14.353 0.530 -5.447 1.00 0.00 N ATOM 296 NH2 ARG A 115 16.006 2.017 -4.878 1.00 0.00 N ATOM 0 H ARG A 115 12.227 -0.500 -2.424 1.00 0.00 H new ATOM 0 HA ARG A 115 13.100 -2.611 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.080 0.183 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.722 -0.730 0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 115 16.252 -1.294 -1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.111 -2.610 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 115 15.360 -1.914 -3.938 1.00 0.00 H new ATOM 0 HD3 ARG A 115 13.931 -1.019 -3.461 1.00 0.00 H new ATOM 0 HE ARG A 115 16.441 0.434 -3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 115 13.842 -0.335 -5.270 1.00 0.00 H new ATOM 0 HH12 ARG A 115 14.101 1.117 -6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 115 16.769 2.298 -4.262 1.00 0.00 H new ATOM 0 HH22 ARG A 115 15.752 2.602 -5.674 1.00 0.00 H new ATOM 310 N ALA A 116 11.555 0.171 0.291 1.00 0.00 N ATOM 311 CA ALA A 116 10.801 0.804 1.366 1.00 0.00 C ATOM 312 C ALA A 116 9.333 0.965 0.986 1.00 0.00 C ATOM 313 O ALA A 116 8.980 0.938 -0.194 1.00 0.00 O ATOM 314 CB ALA A 116 11.410 2.154 1.714 1.00 0.00 C ATOM 0 H ALA A 116 11.568 0.698 -0.582 1.00 0.00 H new ATOM 0 HA ALA A 116 10.853 0.158 2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.837 2.615 2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.442 2.015 2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.388 2.800 0.836 1.00 0.00 H new ATOM 320 N LYS A 117 8.481 1.132 1.991 1.00 0.00 N ATOM 321 CA LYS A 117 7.050 1.299 1.763 1.00 0.00 C ATOM 322 C LYS A 117 6.781 2.482 0.838 1.00 0.00 C ATOM 323 O LYS A 117 6.177 2.328 -0.222 1.00 0.00 O ATOM 324 CB LYS A 117 6.321 1.500 3.093 1.00 0.00 C ATOM 325 CG LYS A 117 4.808 1.501 2.962 1.00 0.00 C ATOM 326 CD LYS A 117 4.259 0.091 2.829 1.00 0.00 C ATOM 327 CE LYS A 117 2.748 0.095 2.654 1.00 0.00 C ATOM 328 NZ LYS A 117 2.354 0.379 1.246 1.00 0.00 N ATOM 0 H LYS A 117 8.757 1.155 2.973 1.00 0.00 H new ATOM 0 HA LYS A 117 6.675 0.394 1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.617 0.710 3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.640 2.445 3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.367 1.983 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.518 2.089 2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.724 -0.402 1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.522 -0.488 3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.345 -0.872 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.308 0.844 3.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.546 1.034 1.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 3.155 0.810 0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.086 -0.508 0.775 1.00 0.00 H new ATOM 342 N GLY A 118 7.235 3.663 1.248 1.00 0.00 N ATOM 343 CA GLY A 118 7.034 4.854 0.444 1.00 0.00 C ATOM 344 C GLY A 118 7.294 4.610 -1.029 1.00 0.00 C ATOM 345 O GLY A 118 6.396 4.753 -1.857 1.00 0.00 O ATOM 0 H GLY A 118 7.738 3.816 2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.012 5.209 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.694 5.645 0.800 1.00 0.00 H new ATOM 349 N ASN A 119 8.528 4.241 -1.357 1.00 0.00 N ATOM 350 CA ASN A 119 8.905 3.979 -2.742 1.00 0.00 C ATOM 351 C ASN A 119 7.777 3.273 -3.488 1.00 0.00 C ATOM 352 O ASN A 119 7.370 3.701 -4.569 1.00 0.00 O ATOM 353 CB ASN A 119 10.176 3.129 -2.794 1.00 0.00 C ATOM 354 CG ASN A 119 11.436 3.968 -2.696 1.00 0.00 C ATOM 355 OD1 ASN A 119 12.081 4.260 -3.704 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.794 4.358 -1.478 1.00 0.00 N ATOM 0 H ASN A 119 9.284 4.117 -0.683 1.00 0.00 H new ATOM 0 HA ASN A 119 9.096 4.936 -3.228 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.160 2.406 -1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.192 2.561 -3.724 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.634 4.923 -1.350 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.229 4.093 -0.671 1.00 0.00 H new ATOM 363 N LEU A 120 7.275 2.191 -2.903 1.00 0.00 N ATOM 364 CA LEU A 120 6.193 1.425 -3.512 1.00 0.00 C ATOM 365 C LEU A 120 4.906 2.243 -3.558 1.00 0.00 C ATOM 366 O LEU A 120 4.271 2.363 -4.606 1.00 0.00 O ATOM 367 CB LEU A 120 5.959 0.129 -2.735 1.00 0.00 C ATOM 368 CG LEU A 120 4.623 -0.571 -2.983 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.456 -0.897 -4.459 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.518 -1.834 -2.141 1.00 0.00 C ATOM 0 H LEU A 120 7.600 1.824 -2.008 1.00 0.00 H new ATOM 0 HA LEU A 120 6.484 1.181 -4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.762 -0.567 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.039 0.348 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 120 3.821 0.106 -2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.499 -1.395 -4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.485 0.024 -5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.264 -1.554 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.560 -2.319 -2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.328 -2.515 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.590 -1.574 -1.085 1.00 0.00 H new ATOM 382 N VAL A 121 4.527 2.805 -2.414 1.00 0.00 N ATOM 383 CA VAL A 121 3.318 3.615 -2.324 1.00 0.00 C ATOM 384 C VAL A 121 3.215 4.582 -3.498 1.00 0.00 C ATOM 385 O VAL A 121 2.164 4.703 -4.128 1.00 0.00 O ATOM 386 CB VAL A 121 3.275 4.415 -1.008 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.025 5.280 -0.950 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.340 3.476 0.187 1.00 0.00 C ATOM 0 H VAL A 121 5.040 2.714 -1.537 1.00 0.00 H new ATOM 0 HA VAL A 121 2.473 2.927 -2.350 1.00 0.00 H new ATOM 0 HB VAL A 121 4.144 5.072 -0.973 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.012 5.838 -0.014 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.026 5.977 -1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.141 4.646 -1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.309 4.057 1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.491 2.793 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.267 2.904 0.150 1.00 0.00 H new ATOM 398 N THR A 122 4.315 5.272 -3.787 1.00 0.00 N ATOM 399 CA THR A 122 4.349 6.230 -4.885 1.00 0.00 C ATOM 400 C THR A 122 4.081 5.546 -6.220 1.00 0.00 C ATOM 401 O THR A 122 3.476 6.131 -7.119 1.00 0.00 O ATOM 402 CB THR A 122 5.706 6.955 -4.955 1.00 0.00 C ATOM 403 OG1 THR A 122 5.782 7.953 -3.932 1.00 0.00 O ATOM 404 CG2 THR A 122 5.904 7.602 -6.318 1.00 0.00 C ATOM 0 H THR A 122 5.193 5.185 -3.276 1.00 0.00 H new ATOM 0 HA THR A 122 3.564 6.961 -4.691 1.00 0.00 H new ATOM 0 HB THR A 122 6.495 6.218 -4.802 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.649 8.408 -3.983 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.869 8.108 -6.344 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.875 6.835 -7.092 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.109 8.327 -6.496 1.00 0.00 H new ATOM 412 N HIS A 123 4.535 4.302 -6.345 1.00 0.00 N ATOM 413 CA HIS A 123 4.343 3.537 -7.572 1.00 0.00 C ATOM 414 C HIS A 123 2.875 3.162 -7.753 1.00 0.00 C ATOM 415 O HIS A 123 2.309 3.338 -8.832 1.00 0.00 O ATOM 416 CB HIS A 123 5.205 2.275 -7.551 1.00 0.00 C ATOM 417 CG HIS A 123 4.700 1.190 -8.451 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.057 1.085 -9.778 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.860 0.156 -8.206 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.458 0.035 -10.312 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.726 -0.546 -9.379 1.00 0.00 N ATOM 0 H HIS A 123 5.038 3.803 -5.611 1.00 0.00 H new ATOM 0 HA HIS A 123 4.647 4.161 -8.412 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.222 2.535 -7.844 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.254 1.896 -6.530 1.00 0.00 H new ATOM 0 HD1 HIS A 123 5.686 1.719 -10.271 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.384 -0.074 -7.264 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.551 -0.292 -11.337 1.00 0.00 H new ATOM 429 N GLN A 124 2.266 2.644 -6.692 1.00 0.00 N ATOM 430 CA GLN A 124 0.865 2.243 -6.736 1.00 0.00 C ATOM 431 C GLN A 124 -0.006 3.367 -7.287 1.00 0.00 C ATOM 432 O GLN A 124 -1.015 3.117 -7.947 1.00 0.00 O ATOM 433 CB GLN A 124 0.382 1.845 -5.340 1.00 0.00 C ATOM 434 CG GLN A 124 1.434 1.120 -4.516 1.00 0.00 C ATOM 435 CD GLN A 124 0.828 0.172 -3.500 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.017 -0.689 -3.843 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.219 0.326 -2.240 1.00 0.00 N ATOM 0 H GLN A 124 2.720 2.492 -5.792 1.00 0.00 H new ATOM 0 HA GLN A 124 0.780 1.383 -7.401 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.067 2.741 -4.805 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.496 1.206 -5.437 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.090 0.561 -5.183 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.054 1.853 -3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.893 1.053 -2.000 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.845 -0.283 -1.512 1.00 0.00 H new ATOM 446 N ARG A 125 0.390 4.605 -7.012 1.00 0.00 N ATOM 447 CA ARG A 125 -0.356 5.767 -7.479 1.00 0.00 C ATOM 448 C ARG A 125 -0.600 5.688 -8.983 1.00 0.00 C ATOM 449 O ARG A 125 -1.553 6.274 -9.498 1.00 0.00 O ATOM 450 CB ARG A 125 0.400 7.054 -7.141 1.00 0.00 C ATOM 451 CG ARG A 125 0.692 7.217 -5.659 1.00 0.00 C ATOM 452 CD ARG A 125 1.495 8.480 -5.385 1.00 0.00 C ATOM 453 NE ARG A 125 0.658 9.676 -5.403 1.00 0.00 N ATOM 454 CZ ARG A 125 1.122 10.894 -5.657 1.00 0.00 C ATOM 455 NH1 ARG A 125 2.410 11.076 -5.913 1.00 0.00 N ATOM 456 NH2 ARG A 125 0.297 11.934 -5.655 1.00 0.00 N ATOM 0 H ARG A 125 1.223 4.829 -6.468 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.321 5.776 -6.972 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.341 7.068 -7.692 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.183 7.909 -7.484 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.245 7.253 -5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.243 6.349 -5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.984 8.395 -4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.283 8.578 -6.132 1.00 0.00 H new ATOM 0 HE ARG A 125 -0.338 9.570 -5.210 1.00 0.00 H new ATOM 0 HH11 ARG A 125 3.047 10.279 -5.915 1.00 0.00 H new ATOM 0 HH12 ARG A 125 2.764 12.013 -6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.695 11.798 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 125 0.655 12.869 -5.850 1.00 0.00 H new ATOM 470 N ILE A 126 0.266 4.961 -9.680 1.00 0.00 N ATOM 471 CA ILE A 126 0.143 4.805 -11.124 1.00 0.00 C ATOM 472 C ILE A 126 -1.087 3.980 -11.486 1.00 0.00 C ATOM 473 O ILE A 126 -1.711 4.198 -12.525 1.00 0.00 O ATOM 474 CB ILE A 126 1.392 4.135 -11.726 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.337 2.620 -11.515 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.655 4.715 -11.107 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.601 1.904 -11.935 1.00 0.00 C ATOM 0 H ILE A 126 1.060 4.471 -9.269 1.00 0.00 H new ATOM 0 HA ILE A 126 0.041 5.807 -11.542 1.00 0.00 H new ATOM 0 HB ILE A 126 1.411 4.334 -12.798 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.146 2.415 -10.462 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.496 2.214 -12.076 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.529 4.231 -11.543 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.698 5.786 -11.303 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.644 4.544 -10.031 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.490 0.834 -11.757 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.783 2.078 -12.996 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.443 2.283 -11.356 1.00 0.00 H new ATOM 489 N HIS A 127 -1.432 3.032 -10.621 1.00 0.00 N ATOM 490 CA HIS A 127 -2.590 2.174 -10.847 1.00 0.00 C ATOM 491 C HIS A 127 -3.887 2.931 -10.577 1.00 0.00 C ATOM 492 O HIS A 127 -4.783 2.971 -11.421 1.00 0.00 O ATOM 493 CB HIS A 127 -2.515 0.934 -9.957 1.00 0.00 C ATOM 494 CG HIS A 127 -1.430 -0.021 -10.351 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.552 -0.906 -11.402 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.198 -0.226 -9.830 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.442 -1.614 -11.509 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.396 -1.221 -10.567 1.00 0.00 N ATOM 0 H HIS A 127 -0.926 2.838 -9.757 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.582 1.862 -11.891 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.356 1.247 -8.925 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.473 0.416 -9.989 1.00 0.00 H new ATOM 0 HD1 HIS A 127 -2.371 -0.999 -12.003 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.237 0.296 -8.991 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.252 -2.384 -12.242 1.00 0.00 H new ATOM 506 N THR A 128 -3.982 3.529 -9.393 1.00 0.00 N ATOM 507 CA THR A 128 -5.169 4.283 -9.011 1.00 0.00 C ATOM 508 C THR A 128 -5.777 4.998 -10.212 1.00 0.00 C ATOM 509 O THR A 128 -5.060 5.475 -11.090 1.00 0.00 O ATOM 510 CB THR A 128 -4.849 5.320 -7.918 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.906 6.277 -8.412 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.288 4.642 -6.677 1.00 0.00 C ATOM 0 H THR A 128 -3.251 3.505 -8.682 1.00 0.00 H new ATOM 0 HA THR A 128 -5.887 3.563 -8.619 1.00 0.00 H new ATOM 0 HB THR A 128 -5.775 5.829 -7.648 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.119 5.810 -8.763 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.070 5.394 -5.919 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.020 3.935 -6.286 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.372 4.111 -6.935 1.00 0.00 H new ATOM 520 N GLY A 129 -7.105 5.070 -10.243 1.00 0.00 N ATOM 521 CA GLY A 129 -7.786 5.731 -11.341 1.00 0.00 C ATOM 522 C GLY A 129 -9.041 6.454 -10.893 1.00 0.00 C ATOM 523 O GLY A 129 -10.153 6.031 -11.205 1.00 0.00 O ATOM 0 H GLY A 129 -7.720 4.683 -9.528 1.00 0.00 H new ATOM 0 HA2 GLY A 129 -7.107 6.444 -11.809 1.00 0.00 H new ATOM 0 HA3 GLY A 129 -8.047 4.993 -12.100 1.00 0.00 H new ATOM 527 N GLU A 130 -8.861 7.547 -10.158 1.00 0.00 N ATOM 528 CA GLU A 130 -9.989 8.329 -9.665 1.00 0.00 C ATOM 529 C GLU A 130 -10.045 9.693 -10.347 1.00 0.00 C ATOM 530 O GLU A 130 -10.229 10.720 -9.693 1.00 0.00 O ATOM 531 CB GLU A 130 -9.890 8.508 -8.149 1.00 0.00 C ATOM 532 CG GLU A 130 -8.690 9.332 -7.710 1.00 0.00 C ATOM 533 CD GLU A 130 -8.941 10.085 -6.418 1.00 0.00 C ATOM 534 OE1 GLU A 130 -9.806 10.986 -6.415 1.00 0.00 O ATOM 535 OE2 GLU A 130 -8.272 9.774 -5.410 1.00 0.00 O ATOM 0 H GLU A 130 -7.946 7.911 -9.891 1.00 0.00 H new ATOM 0 HA GLU A 130 -10.905 7.787 -9.900 1.00 0.00 H new ATOM 0 HB2 GLU A 130 -10.800 8.987 -7.788 1.00 0.00 H new ATOM 0 HB3 GLU A 130 -9.838 7.526 -7.678 1.00 0.00 H new ATOM 0 HG2 GLU A 130 -7.830 8.675 -7.582 1.00 0.00 H new ATOM 0 HG3 GLU A 130 -8.434 10.042 -8.496 1.00 0.00 H new ATOM 542 N LYS A 131 -9.884 9.696 -11.666 1.00 0.00 N ATOM 543 CA LYS A 131 -9.917 10.932 -12.438 1.00 0.00 C ATOM 544 C LYS A 131 -11.353 11.366 -12.710 1.00 0.00 C ATOM 545 O LYS A 131 -11.716 11.671 -13.846 1.00 0.00 O ATOM 546 CB LYS A 131 -9.169 10.750 -13.761 1.00 0.00 C ATOM 547 CG LYS A 131 -7.657 10.781 -13.615 1.00 0.00 C ATOM 548 CD LYS A 131 -6.973 11.029 -14.948 1.00 0.00 C ATOM 549 CE LYS A 131 -7.030 12.498 -15.340 1.00 0.00 C ATOM 550 NZ LYS A 131 -6.202 12.784 -16.544 1.00 0.00 N ATOM 0 H LYS A 131 -9.729 8.855 -12.223 1.00 0.00 H new ATOM 0 HA LYS A 131 -9.426 11.710 -11.853 1.00 0.00 H new ATOM 0 HB2 LYS A 131 -9.463 9.800 -14.207 1.00 0.00 H new ATOM 0 HB3 LYS A 131 -9.475 11.535 -14.453 1.00 0.00 H new ATOM 0 HG2 LYS A 131 -7.375 11.562 -12.909 1.00 0.00 H new ATOM 0 HG3 LYS A 131 -7.311 9.835 -13.198 1.00 0.00 H new ATOM 0 HD2 LYS A 131 -5.933 10.707 -14.890 1.00 0.00 H new ATOM 0 HD3 LYS A 131 -7.451 10.426 -15.721 1.00 0.00 H new ATOM 0 HE2 LYS A 131 -8.064 12.782 -15.535 1.00 0.00 H new ATOM 0 HE3 LYS A 131 -6.683 13.110 -14.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 131 -6.268 13.795 -16.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 131 -5.210 12.537 -16.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 131 -6.549 12.220 -17.346 1.00 0.00 H new ATOM 564 N SER A 132 -12.167 11.394 -11.659 1.00 0.00 N ATOM 565 CA SER A 132 -13.565 11.789 -11.785 1.00 0.00 C ATOM 566 C SER A 132 -13.726 13.291 -11.573 1.00 0.00 C ATOM 567 O SER A 132 -12.946 13.915 -10.855 1.00 0.00 O ATOM 568 CB SER A 132 -14.426 11.024 -10.778 1.00 0.00 C ATOM 569 OG SER A 132 -14.226 11.512 -9.462 1.00 0.00 O ATOM 0 H SER A 132 -11.882 11.148 -10.711 1.00 0.00 H new ATOM 0 HA SER A 132 -13.897 11.545 -12.794 1.00 0.00 H new ATOM 0 HB2 SER A 132 -15.478 11.118 -11.048 1.00 0.00 H new ATOM 0 HB3 SER A 132 -14.181 9.963 -10.817 1.00 0.00 H new ATOM 0 HG SER A 132 -14.788 11.008 -8.837 1.00 0.00 H new ATOM 575 N GLY A 133 -14.747 13.865 -12.203 1.00 0.00 N ATOM 576 CA GLY A 133 -14.993 15.289 -12.071 1.00 0.00 C ATOM 577 C GLY A 133 -14.849 16.027 -13.387 1.00 0.00 C ATOM 578 O GLY A 133 -14.388 15.474 -14.385 1.00 0.00 O ATOM 0 H GLY A 133 -15.407 13.369 -12.802 1.00 0.00 H new ATOM 0 HA2 GLY A 133 -15.997 15.446 -11.678 1.00 0.00 H new ATOM 0 HA3 GLY A 133 -14.297 15.709 -11.345 1.00 0.00 H new ATOM 582 N PRO A 134 -15.252 17.306 -13.400 1.00 0.00 N ATOM 583 CA PRO A 134 -15.176 18.148 -14.598 1.00 0.00 C ATOM 584 C PRO A 134 -13.739 18.494 -14.973 1.00 0.00 C ATOM 585 O PRO A 134 -13.059 19.227 -14.254 1.00 0.00 O ATOM 586 CB PRO A 134 -15.942 19.410 -14.193 1.00 0.00 C ATOM 587 CG PRO A 134 -15.833 19.461 -12.709 1.00 0.00 C ATOM 588 CD PRO A 134 -15.812 18.030 -12.246 1.00 0.00 C ATOM 0 HA PRO A 134 -15.586 17.647 -15.475 1.00 0.00 H new ATOM 0 HB2 PRO A 134 -15.510 20.299 -14.652 1.00 0.00 H new ATOM 0 HB3 PRO A 134 -16.983 19.360 -14.512 1.00 0.00 H new ATOM 0 HG2 PRO A 134 -14.927 19.984 -12.402 1.00 0.00 H new ATOM 0 HG3 PRO A 134 -16.675 20.000 -12.274 1.00 0.00 H new ATOM 0 HD2 PRO A 134 -15.196 17.905 -11.356 1.00 0.00 H new ATOM 0 HD3 PRO A 134 -16.811 17.674 -11.995 1.00 0.00 H new ATOM 596 N SER A 135 -13.283 17.963 -16.102 1.00 0.00 N ATOM 597 CA SER A 135 -11.925 18.214 -16.571 1.00 0.00 C ATOM 598 C SER A 135 -11.825 19.582 -17.240 1.00 0.00 C ATOM 599 O SER A 135 -12.537 19.868 -18.201 1.00 0.00 O ATOM 600 CB SER A 135 -11.491 17.122 -17.551 1.00 0.00 C ATOM 601 OG SER A 135 -11.504 15.847 -16.932 1.00 0.00 O ATOM 0 H SER A 135 -13.834 17.356 -16.709 1.00 0.00 H new ATOM 0 HA SER A 135 -11.261 18.202 -15.707 1.00 0.00 H new ATOM 0 HB2 SER A 135 -12.157 17.118 -18.414 1.00 0.00 H new ATOM 0 HB3 SER A 135 -10.490 17.339 -17.922 1.00 0.00 H new ATOM 0 HG SER A 135 -11.225 15.166 -17.579 1.00 0.00 H new ATOM 607 N SER A 136 -10.935 20.423 -16.722 1.00 0.00 N ATOM 608 CA SER A 136 -10.743 21.762 -17.265 1.00 0.00 C ATOM 609 C SER A 136 -9.305 22.231 -17.060 1.00 0.00 C ATOM 610 O SER A 136 -8.828 22.328 -15.930 1.00 0.00 O ATOM 611 CB SER A 136 -11.711 22.746 -16.606 1.00 0.00 C ATOM 612 OG SER A 136 -11.992 23.838 -17.465 1.00 0.00 O ATOM 0 H SER A 136 -10.336 20.200 -15.927 1.00 0.00 H new ATOM 0 HA SER A 136 -10.946 21.726 -18.335 1.00 0.00 H new ATOM 0 HB2 SER A 136 -12.638 22.233 -16.350 1.00 0.00 H new ATOM 0 HB3 SER A 136 -11.282 23.114 -15.674 1.00 0.00 H new ATOM 0 HG SER A 136 -12.614 24.452 -17.021 1.00 0.00 H new ATOM 618 N GLY A 137 -8.621 22.521 -18.162 1.00 0.00 N ATOM 619 CA GLY A 137 -7.245 22.975 -18.082 1.00 0.00 C ATOM 620 C GLY A 137 -6.376 22.387 -19.176 1.00 0.00 C ATOM 621 O GLY A 137 -6.491 22.767 -20.341 1.00 0.00 O ATOM 0 H GLY A 137 -8.995 22.450 -19.108 1.00 0.00 H new ATOM 0 HA2 GLY A 137 -7.220 24.063 -18.148 1.00 0.00 H new ATOM 0 HA3 GLY A 137 -6.832 22.705 -17.110 1.00 0.00 H new TER 625 GLY A 137 HETATM 626 ZN ZN A 201 2.049 -1.785 -9.558 1.00 0.00 ZN