USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=13 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 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= -0.126 K(o=-0.13,f=-1.4!) USER MOD Single : A 103 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.105) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.261 X(o=-0.26,f=-0.63) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -0.385 X(o=-0.39,f=-0.36) USER MOD Single : A 128 THR OG1 : rot 35:sc= 0.774 USER MOD Single : A 131 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 SER OG : rot -103:sc= 0.116 USER MOD Single : A 135 SER OG : rot 180:sc= 0 USER MOD Single : A 136 SER OG : rot 180:sc= -0.121 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 93 3.326 -6.322 -23.164 1.00 0.00 N ATOM 2 CA GLY A 93 2.831 -7.154 -22.083 1.00 0.00 C ATOM 3 C GLY A 93 3.930 -7.581 -21.130 1.00 0.00 C ATOM 4 O GLY A 93 4.411 -6.781 -20.328 1.00 0.00 O ATOM 0 HA2 GLY A 93 2.066 -6.609 -21.530 1.00 0.00 H new ATOM 0 HA3 GLY A 93 2.352 -8.040 -22.500 1.00 0.00 H new ATOM 8 N SER A 94 4.327 -8.847 -21.217 1.00 0.00 N ATOM 9 CA SER A 94 5.372 -9.381 -20.351 1.00 0.00 C ATOM 10 C SER A 94 6.740 -9.264 -21.016 1.00 0.00 C ATOM 11 O SER A 94 6.850 -9.277 -22.242 1.00 0.00 O ATOM 12 CB SER A 94 5.082 -10.844 -20.009 1.00 0.00 C ATOM 13 OG SER A 94 5.777 -11.241 -18.840 1.00 0.00 O ATOM 0 H SER A 94 3.941 -9.521 -21.878 1.00 0.00 H new ATOM 0 HA SER A 94 5.383 -8.796 -19.432 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.011 -10.981 -19.863 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.374 -11.481 -20.844 1.00 0.00 H new ATOM 0 HG SER A 94 5.574 -12.179 -18.641 1.00 0.00 H new ATOM 19 N SER A 95 7.781 -9.149 -20.198 1.00 0.00 N ATOM 20 CA SER A 95 9.142 -9.025 -20.705 1.00 0.00 C ATOM 21 C SER A 95 9.896 -10.344 -20.567 1.00 0.00 C ATOM 22 O SER A 95 10.453 -10.859 -21.535 1.00 0.00 O ATOM 23 CB SER A 95 9.889 -7.918 -19.959 1.00 0.00 C ATOM 24 OG SER A 95 11.122 -7.619 -20.590 1.00 0.00 O ATOM 0 H SER A 95 7.708 -9.139 -19.181 1.00 0.00 H new ATOM 0 HA SER A 95 9.086 -8.767 -21.763 1.00 0.00 H new ATOM 0 HB2 SER A 95 9.271 -7.021 -19.919 1.00 0.00 H new ATOM 0 HB3 SER A 95 10.069 -8.227 -18.929 1.00 0.00 H new ATOM 0 HG SER A 95 11.579 -6.907 -20.095 1.00 0.00 H new ATOM 30 N GLY A 96 9.908 -10.887 -19.353 1.00 0.00 N ATOM 31 CA GLY A 96 10.596 -12.141 -19.108 1.00 0.00 C ATOM 32 C GLY A 96 11.933 -11.945 -18.422 1.00 0.00 C ATOM 33 O GLY A 96 12.944 -11.694 -19.078 1.00 0.00 O ATOM 0 H GLY A 96 9.454 -10.481 -18.535 1.00 0.00 H new ATOM 0 HA2 GLY A 96 9.966 -12.783 -18.492 1.00 0.00 H new ATOM 0 HA3 GLY A 96 10.750 -12.659 -20.055 1.00 0.00 H new ATOM 37 N SER A 97 11.940 -12.058 -17.098 1.00 0.00 N ATOM 38 CA SER A 97 13.163 -11.885 -16.322 1.00 0.00 C ATOM 39 C SER A 97 12.950 -12.308 -14.871 1.00 0.00 C ATOM 40 O SER A 97 11.843 -12.213 -14.342 1.00 0.00 O ATOM 41 CB SER A 97 13.626 -10.428 -16.378 1.00 0.00 C ATOM 42 OG SER A 97 12.649 -9.561 -15.829 1.00 0.00 O ATOM 0 H SER A 97 11.113 -12.269 -16.540 1.00 0.00 H new ATOM 0 HA SER A 97 13.934 -12.520 -16.758 1.00 0.00 H new ATOM 0 HB2 SER A 97 14.562 -10.319 -15.830 1.00 0.00 H new ATOM 0 HB3 SER A 97 13.827 -10.146 -17.412 1.00 0.00 H new ATOM 0 HG SER A 97 12.970 -8.636 -15.875 1.00 0.00 H new ATOM 48 N SER A 98 14.019 -12.775 -14.235 1.00 0.00 N ATOM 49 CA SER A 98 13.950 -13.217 -12.847 1.00 0.00 C ATOM 50 C SER A 98 14.904 -12.409 -11.972 1.00 0.00 C ATOM 51 O SER A 98 16.120 -12.457 -12.152 1.00 0.00 O ATOM 52 CB SER A 98 14.284 -14.706 -12.746 1.00 0.00 C ATOM 53 OG SER A 98 14.448 -15.102 -11.395 1.00 0.00 O ATOM 0 H SER A 98 14.943 -12.857 -14.658 1.00 0.00 H new ATOM 0 HA SER A 98 12.933 -13.056 -12.490 1.00 0.00 H new ATOM 0 HB2 SER A 98 13.488 -15.292 -13.206 1.00 0.00 H new ATOM 0 HB3 SER A 98 15.197 -14.916 -13.303 1.00 0.00 H new ATOM 0 HG SER A 98 14.659 -16.058 -11.358 1.00 0.00 H new ATOM 59 N GLY A 99 14.342 -11.667 -11.023 1.00 0.00 N ATOM 60 CA GLY A 99 15.156 -10.859 -10.134 1.00 0.00 C ATOM 61 C GLY A 99 15.206 -11.417 -8.726 1.00 0.00 C ATOM 62 O GLY A 99 15.161 -12.632 -8.529 1.00 0.00 O ATOM 0 H GLY A 99 13.338 -11.611 -10.854 1.00 0.00 H new ATOM 0 HA2 GLY A 99 16.169 -10.794 -10.532 1.00 0.00 H new ATOM 0 HA3 GLY A 99 14.759 -9.844 -10.105 1.00 0.00 H new ATOM 66 N THR A 100 15.300 -10.529 -7.741 1.00 0.00 N ATOM 67 CA THR A 100 15.360 -10.940 -6.344 1.00 0.00 C ATOM 68 C THR A 100 14.268 -11.954 -6.022 1.00 0.00 C ATOM 69 O THR A 100 13.430 -12.267 -6.867 1.00 0.00 O ATOM 70 CB THR A 100 15.219 -9.733 -5.397 1.00 0.00 C ATOM 71 OG1 THR A 100 14.106 -8.925 -5.796 1.00 0.00 O ATOM 72 CG2 THR A 100 16.488 -8.895 -5.397 1.00 0.00 C ATOM 0 H THR A 100 15.336 -9.520 -7.885 1.00 0.00 H new ATOM 0 HA THR A 100 16.336 -11.400 -6.191 1.00 0.00 H new ATOM 0 HB THR A 100 15.051 -10.108 -4.387 1.00 0.00 H new ATOM 0 HG1 THR A 100 14.022 -8.161 -5.188 1.00 0.00 H new ATOM 0 HG21 THR A 100 16.365 -8.049 -4.721 1.00 0.00 H new ATOM 0 HG22 THR A 100 17.327 -9.506 -5.065 1.00 0.00 H new ATOM 0 HG23 THR A 100 16.682 -8.529 -6.405 1.00 0.00 H new ATOM 80 N GLY A 101 14.283 -12.464 -4.795 1.00 0.00 N ATOM 81 CA GLY A 101 13.289 -13.438 -4.383 1.00 0.00 C ATOM 82 C GLY A 101 12.021 -12.788 -3.865 1.00 0.00 C ATOM 83 O GLY A 101 10.945 -12.972 -4.435 1.00 0.00 O ATOM 0 H GLY A 101 14.966 -12.220 -4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 101 13.045 -14.083 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 101 13.710 -14.076 -3.606 1.00 0.00 H new ATOM 87 N GLN A 102 12.147 -12.028 -2.782 1.00 0.00 N ATOM 88 CA GLN A 102 11.001 -11.351 -2.187 1.00 0.00 C ATOM 89 C GLN A 102 11.409 -10.004 -1.600 1.00 0.00 C ATOM 90 O GLN A 102 12.569 -9.795 -1.245 1.00 0.00 O ATOM 91 CB GLN A 102 10.374 -12.225 -1.100 1.00 0.00 C ATOM 92 CG GLN A 102 8.877 -12.013 -0.937 1.00 0.00 C ATOM 93 CD GLN A 102 8.381 -12.397 0.443 1.00 0.00 C ATOM 94 OE1 GLN A 102 9.105 -12.276 1.432 1.00 0.00 O ATOM 95 NE2 GLN A 102 7.139 -12.861 0.518 1.00 0.00 N ATOM 0 H GLN A 102 13.031 -11.866 -2.299 1.00 0.00 H new ATOM 0 HA GLN A 102 10.266 -11.177 -2.973 1.00 0.00 H new ATOM 0 HB2 GLN A 102 10.561 -13.273 -1.335 1.00 0.00 H new ATOM 0 HB3 GLN A 102 10.867 -12.019 -0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 102 8.639 -10.966 -1.126 1.00 0.00 H new ATOM 0 HG3 GLN A 102 8.347 -12.601 -1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 102 6.574 -12.945 -0.327 1.00 0.00 H new ATOM 0 HE22 GLN A 102 6.750 -13.134 1.421 1.00 0.00 H new ATOM 104 N LYS A 103 10.448 -9.092 -1.501 1.00 0.00 N ATOM 105 CA LYS A 103 10.706 -7.764 -0.956 1.00 0.00 C ATOM 106 C LYS A 103 9.675 -7.404 0.109 1.00 0.00 C ATOM 107 O LYS A 103 8.555 -7.914 0.121 1.00 0.00 O ATOM 108 CB LYS A 103 10.686 -6.719 -2.074 1.00 0.00 C ATOM 109 CG LYS A 103 11.864 -6.826 -3.027 1.00 0.00 C ATOM 110 CD LYS A 103 12.216 -5.478 -3.632 1.00 0.00 C ATOM 111 CE LYS A 103 13.227 -4.730 -2.777 1.00 0.00 C ATOM 112 NZ LYS A 103 14.605 -5.267 -2.948 1.00 0.00 N ATOM 0 H LYS A 103 9.483 -9.248 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 103 11.693 -7.773 -0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.761 -6.823 -2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.678 -5.724 -1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.728 -7.224 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.626 -7.532 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.621 -5.622 -4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.312 -4.878 -3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.214 -3.673 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 103 12.938 -4.800 -1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.141 -5.134 -2.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.557 -6.281 -3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 15.081 -4.762 -3.722 1.00 0.00 H new ATOM 126 N PRO A 104 10.060 -6.502 1.025 1.00 0.00 N ATOM 127 CA PRO A 104 9.183 -6.052 2.110 1.00 0.00 C ATOM 128 C PRO A 104 8.030 -5.191 1.604 1.00 0.00 C ATOM 129 O PRO A 104 7.106 -4.872 2.352 1.00 0.00 O ATOM 130 CB PRO A 104 10.115 -5.227 3.000 1.00 0.00 C ATOM 131 CG PRO A 104 11.196 -4.760 2.088 1.00 0.00 C ATOM 132 CD PRO A 104 11.381 -5.852 1.071 1.00 0.00 C ATOM 0 HA PRO A 104 8.709 -6.888 2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.589 -4.387 3.453 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.517 -5.828 3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.922 -3.821 1.607 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.119 -4.579 2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.666 -5.451 0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.163 -6.551 1.369 1.00 0.00 H new ATOM 140 N PHE A 105 8.090 -4.819 0.329 1.00 0.00 N ATOM 141 CA PHE A 105 7.051 -3.995 -0.276 1.00 0.00 C ATOM 142 C PHE A 105 6.868 -4.347 -1.750 1.00 0.00 C ATOM 143 O PHE A 105 7.695 -3.995 -2.590 1.00 0.00 O ATOM 144 CB PHE A 105 7.399 -2.512 -0.134 1.00 0.00 C ATOM 145 CG PHE A 105 7.871 -2.136 1.241 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.961 -1.844 2.244 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.225 -2.076 1.531 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.393 -1.497 3.510 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.663 -1.730 2.796 1.00 0.00 C ATOM 150 CZ PHE A 105 8.745 -1.441 3.787 1.00 0.00 C ATOM 0 H PHE A 105 8.847 -5.075 -0.304 1.00 0.00 H new ATOM 0 HA PHE A 105 6.115 -4.193 0.246 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.174 -2.258 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.522 -1.916 -0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.902 -1.888 2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.946 -2.302 0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.674 -1.270 4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.721 -1.686 3.009 1.00 0.00 H new ATOM 0 HZ PHE A 105 9.084 -1.172 4.777 1.00 0.00 H new ATOM 160 N GLU A 106 5.777 -5.044 -2.054 1.00 0.00 N ATOM 161 CA GLU A 106 5.486 -5.445 -3.425 1.00 0.00 C ATOM 162 C GLU A 106 4.141 -4.886 -3.882 1.00 0.00 C ATOM 163 O GLU A 106 3.236 -4.676 -3.073 1.00 0.00 O ATOM 164 CB GLU A 106 5.483 -6.971 -3.545 1.00 0.00 C ATOM 165 CG GLU A 106 5.597 -7.470 -4.975 1.00 0.00 C ATOM 166 CD GLU A 106 6.057 -8.912 -5.055 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.314 -9.799 -4.586 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.161 -9.154 -5.587 1.00 0.00 O ATOM 0 H GLU A 106 5.081 -5.342 -1.370 1.00 0.00 H new ATOM 0 HA GLU A 106 6.267 -5.039 -4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.311 -7.374 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.564 -7.360 -3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.629 -7.373 -5.468 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.297 -6.838 -5.521 1.00 0.00 H new ATOM 175 N CYS A 107 4.018 -4.646 -5.183 1.00 0.00 N ATOM 176 CA CYS A 107 2.786 -4.111 -5.749 1.00 0.00 C ATOM 177 C CYS A 107 1.888 -5.234 -6.258 1.00 0.00 C ATOM 178 O CYS A 107 1.760 -5.444 -7.465 1.00 0.00 O ATOM 179 CB CYS A 107 3.103 -3.140 -6.888 1.00 0.00 C ATOM 180 SG CYS A 107 1.670 -2.171 -7.460 1.00 0.00 S ATOM 0 H CYS A 107 4.757 -4.814 -5.865 1.00 0.00 H new ATOM 0 HA CYS A 107 2.256 -3.576 -4.961 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.884 -2.454 -6.560 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.506 -3.703 -7.730 1.00 0.00 H new ATOM 185 N THR A 108 1.265 -5.954 -5.330 1.00 0.00 N ATOM 186 CA THR A 108 0.380 -7.057 -5.684 1.00 0.00 C ATOM 187 C THR A 108 -0.388 -6.755 -6.966 1.00 0.00 C ATOM 188 O THR A 108 -0.615 -7.643 -7.789 1.00 0.00 O ATOM 189 CB THR A 108 -0.625 -7.355 -4.555 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.552 -8.361 -4.978 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.380 -6.096 -4.157 1.00 0.00 C ATOM 0 H THR A 108 1.357 -5.793 -4.327 1.00 0.00 H new ATOM 0 HA THR A 108 1.011 -7.932 -5.839 1.00 0.00 H new ATOM 0 HB THR A 108 -0.070 -7.715 -3.689 1.00 0.00 H new ATOM 0 HG1 THR A 108 -2.187 -8.546 -4.255 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.084 -6.331 -3.358 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.673 -5.343 -3.808 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.925 -5.711 -5.019 1.00 0.00 H new ATOM 199 N HIS A 109 -0.785 -5.498 -7.130 1.00 0.00 N ATOM 200 CA HIS A 109 -1.528 -5.079 -8.314 1.00 0.00 C ATOM 201 C HIS A 109 -0.883 -5.630 -9.582 1.00 0.00 C ATOM 202 O HIS A 109 -1.533 -6.311 -10.377 1.00 0.00 O ATOM 203 CB HIS A 109 -1.598 -3.553 -8.385 1.00 0.00 C ATOM 204 CG HIS A 109 -2.765 -2.973 -7.649 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.982 -3.613 -7.543 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.897 -1.804 -6.978 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.812 -2.862 -6.840 1.00 0.00 C ATOM 208 NE2 HIS A 109 -4.178 -1.760 -6.485 1.00 0.00 N ATOM 0 H HIS A 109 -0.605 -4.751 -6.459 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.540 -5.478 -8.238 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.678 -3.136 -7.977 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.650 -3.248 -9.430 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -2.136 -1.047 -6.854 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.835 -3.108 -6.597 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -4.575 -0.999 -5.934 1.00 0.00 H new ATOM 216 N CYS A 110 0.399 -5.331 -9.767 1.00 0.00 N ATOM 217 CA CYS A 110 1.132 -5.794 -10.938 1.00 0.00 C ATOM 218 C CYS A 110 2.267 -6.731 -10.535 1.00 0.00 C ATOM 219 O CYS A 110 2.466 -7.781 -11.144 1.00 0.00 O ATOM 220 CB CYS A 110 1.692 -4.604 -11.719 1.00 0.00 C ATOM 221 SG CYS A 110 2.819 -3.546 -10.755 1.00 0.00 S ATOM 0 H CYS A 110 0.952 -4.769 -9.119 1.00 0.00 H new ATOM 0 HA CYS A 110 0.439 -6.344 -11.574 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.221 -4.976 -12.596 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.862 -3.997 -12.081 1.00 0.00 H new ATOM 226 N GLY A 111 3.008 -6.343 -9.501 1.00 0.00 N ATOM 227 CA GLY A 111 4.113 -7.159 -9.033 1.00 0.00 C ATOM 228 C GLY A 111 5.379 -6.353 -8.820 1.00 0.00 C ATOM 229 O GLY A 111 6.445 -6.913 -8.564 1.00 0.00 O ATOM 0 H GLY A 111 2.863 -5.479 -8.980 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.832 -7.643 -8.098 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.308 -7.951 -9.756 1.00 0.00 H new ATOM 233 N LYS A 112 5.264 -5.034 -8.927 1.00 0.00 N ATOM 234 CA LYS A 112 6.407 -4.148 -8.745 1.00 0.00 C ATOM 235 C LYS A 112 6.914 -4.202 -7.308 1.00 0.00 C ATOM 236 O LYS A 112 6.186 -3.875 -6.370 1.00 0.00 O ATOM 237 CB LYS A 112 6.029 -2.711 -9.110 1.00 0.00 C ATOM 238 CG LYS A 112 7.219 -1.842 -9.477 1.00 0.00 C ATOM 239 CD LYS A 112 7.681 -2.102 -10.901 1.00 0.00 C ATOM 240 CE LYS A 112 8.680 -1.052 -11.363 1.00 0.00 C ATOM 241 NZ LYS A 112 9.320 -1.425 -12.655 1.00 0.00 N ATOM 0 H LYS A 112 4.389 -4.554 -9.139 1.00 0.00 H new ATOM 0 HA LYS A 112 7.205 -4.486 -9.406 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.332 -2.730 -9.948 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.505 -2.258 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 112 6.951 -0.791 -9.367 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.039 -2.036 -8.786 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.136 -3.091 -10.962 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.820 -2.105 -11.569 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.174 -0.093 -11.472 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.449 -0.922 -10.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.994 -0.684 -12.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.824 -2.328 -12.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.589 -1.524 -13.388 1.00 0.00 H new ATOM 255 N SER A 113 8.167 -4.615 -7.141 1.00 0.00 N ATOM 256 CA SER A 113 8.770 -4.714 -5.817 1.00 0.00 C ATOM 257 C SER A 113 9.575 -3.460 -5.492 1.00 0.00 C ATOM 258 O SER A 113 9.956 -2.704 -6.386 1.00 0.00 O ATOM 259 CB SER A 113 9.670 -5.948 -5.735 1.00 0.00 C ATOM 260 OG SER A 113 10.774 -5.834 -6.616 1.00 0.00 O ATOM 0 H SER A 113 8.784 -4.886 -7.907 1.00 0.00 H new ATOM 0 HA SER A 113 7.968 -4.809 -5.085 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.028 -6.074 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.094 -6.839 -5.983 1.00 0.00 H new ATOM 0 HG SER A 113 11.335 -6.635 -6.543 1.00 0.00 H new ATOM 266 N PHE A 114 9.831 -3.245 -4.206 1.00 0.00 N ATOM 267 CA PHE A 114 10.591 -2.083 -3.761 1.00 0.00 C ATOM 268 C PHE A 114 11.346 -2.388 -2.471 1.00 0.00 C ATOM 269 O PHE A 114 11.133 -3.427 -1.845 1.00 0.00 O ATOM 270 CB PHE A 114 9.658 -0.888 -3.550 1.00 0.00 C ATOM 271 CG PHE A 114 8.942 -0.459 -4.798 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.784 -1.102 -5.204 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.426 0.588 -5.565 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.123 -0.709 -6.353 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.770 0.986 -6.715 1.00 0.00 C ATOM 276 CZ PHE A 114 7.616 0.337 -7.109 1.00 0.00 C ATOM 0 H PHE A 114 9.523 -3.861 -3.453 1.00 0.00 H new ATOM 0 HA PHE A 114 11.317 -1.836 -4.536 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.922 -1.142 -2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.237 -0.048 -3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.393 -1.919 -4.616 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.327 1.100 -5.261 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.222 -1.219 -6.659 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.159 1.803 -7.304 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.100 0.647 -8.006 1.00 0.00 H new ATOM 286 N ARG A 115 12.228 -1.475 -2.079 1.00 0.00 N ATOM 287 CA ARG A 115 13.017 -1.646 -0.864 1.00 0.00 C ATOM 288 C ARG A 115 12.280 -1.079 0.346 1.00 0.00 C ATOM 289 O ARG A 115 12.228 -1.707 1.403 1.00 0.00 O ATOM 290 CB ARG A 115 14.377 -0.963 -1.013 1.00 0.00 C ATOM 291 CG ARG A 115 15.280 -1.621 -2.044 1.00 0.00 C ATOM 292 CD ARG A 115 16.748 -1.361 -1.746 1.00 0.00 C ATOM 293 NE ARG A 115 17.137 0.010 -2.067 1.00 0.00 N ATOM 294 CZ ARG A 115 18.184 0.623 -1.526 1.00 0.00 C ATOM 295 NH1 ARG A 115 18.943 -0.011 -0.643 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.474 1.871 -1.869 1.00 0.00 N ATOM 0 H ARG A 115 12.415 -0.609 -2.585 1.00 0.00 H new ATOM 0 HA ARG A 115 13.170 -2.714 -0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.222 0.079 -1.291 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.882 -0.964 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.095 -2.695 -2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.037 -1.243 -3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.944 -1.556 -0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 115 17.363 -2.056 -2.318 1.00 0.00 H new ATOM 0 HE ARG A 115 16.574 0.525 -2.744 1.00 0.00 H new ATOM 0 HH11 ARG A 115 18.723 -0.971 -0.378 1.00 0.00 H new ATOM 0 HH12 ARG A 115 19.747 0.461 -0.229 1.00 0.00 H new ATOM 0 HH21 ARG A 115 17.893 2.361 -2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.278 2.341 -1.453 1.00 0.00 H new ATOM 310 N ALA A 116 11.714 0.112 0.183 1.00 0.00 N ATOM 311 CA ALA A 116 10.980 0.763 1.261 1.00 0.00 C ATOM 312 C ALA A 116 9.513 0.955 0.889 1.00 0.00 C ATOM 313 O ALA A 116 9.160 0.988 -0.290 1.00 0.00 O ATOM 314 CB ALA A 116 11.619 2.101 1.602 1.00 0.00 C ATOM 0 H ALA A 116 11.750 0.646 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 116 11.024 0.118 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 116 11.060 2.576 2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.650 1.942 1.919 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.605 2.745 0.723 1.00 0.00 H new ATOM 320 N LYS A 117 8.662 1.080 1.902 1.00 0.00 N ATOM 321 CA LYS A 117 7.234 1.270 1.682 1.00 0.00 C ATOM 322 C LYS A 117 6.978 2.456 0.758 1.00 0.00 C ATOM 323 O LYS A 117 6.496 2.291 -0.362 1.00 0.00 O ATOM 324 CB LYS A 117 6.515 1.484 3.016 1.00 0.00 C ATOM 325 CG LYS A 117 5.014 1.264 2.941 1.00 0.00 C ATOM 326 CD LYS A 117 4.454 0.787 4.270 1.00 0.00 C ATOM 327 CE LYS A 117 2.934 0.723 4.244 1.00 0.00 C ATOM 328 NZ LYS A 117 2.350 0.852 5.607 1.00 0.00 N ATOM 0 H LYS A 117 8.937 1.053 2.884 1.00 0.00 H new ATOM 0 HA LYS A 117 6.843 0.371 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.936 0.807 3.759 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.708 2.499 3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.523 2.193 2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.791 0.530 2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.857 -0.199 4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.777 1.459 5.065 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.548 1.519 3.607 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.618 -0.222 3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.313 0.804 5.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.698 0.078 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.630 1.764 6.020 1.00 0.00 H new ATOM 342 N GLY A 118 7.304 3.653 1.235 1.00 0.00 N ATOM 343 CA GLY A 118 7.104 4.850 0.438 1.00 0.00 C ATOM 344 C GLY A 118 7.361 4.614 -1.037 1.00 0.00 C ATOM 345 O GLY A 118 6.521 4.927 -1.878 1.00 0.00 O ATOM 0 H GLY A 118 7.703 3.816 2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.083 5.206 0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.767 5.637 0.798 1.00 0.00 H new ATOM 349 N ASN A 119 8.528 4.061 -1.351 1.00 0.00 N ATOM 350 CA ASN A 119 8.896 3.785 -2.735 1.00 0.00 C ATOM 351 C ASN A 119 7.754 3.094 -3.473 1.00 0.00 C ATOM 352 O ASN A 119 7.392 3.484 -4.585 1.00 0.00 O ATOM 353 CB ASN A 119 10.153 2.915 -2.787 1.00 0.00 C ATOM 354 CG ASN A 119 11.427 3.737 -2.767 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.859 4.205 -1.713 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.034 3.916 -3.934 1.00 0.00 N ATOM 0 H ASN A 119 9.235 3.795 -0.666 1.00 0.00 H new ATOM 0 HA ASN A 119 9.101 4.736 -3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.153 2.230 -1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.132 2.305 -3.690 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.895 4.460 -3.983 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.639 3.509 -4.782 1.00 0.00 H new ATOM 363 N LEU A 120 7.189 2.066 -2.849 1.00 0.00 N ATOM 364 CA LEU A 120 6.087 1.320 -3.446 1.00 0.00 C ATOM 365 C LEU A 120 4.804 2.145 -3.439 1.00 0.00 C ATOM 366 O LEU A 120 4.118 2.255 -4.455 1.00 0.00 O ATOM 367 CB LEU A 120 5.867 0.007 -2.693 1.00 0.00 C ATOM 368 CG LEU A 120 4.521 -0.682 -2.922 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.337 -1.016 -4.395 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.412 -1.938 -2.071 1.00 0.00 C ATOM 0 H LEU A 120 7.476 1.730 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 120 6.349 1.099 -4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.660 -0.687 -2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 120 5.976 0.201 -1.626 1.00 0.00 H new ATOM 0 HG LEU A 120 3.728 0.004 -2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.374 -1.506 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.369 -0.099 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.136 -1.683 -4.719 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.448 -2.414 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.212 -2.629 -2.337 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.498 -1.672 -1.017 1.00 0.00 H new ATOM 382 N VAL A 121 4.486 2.725 -2.286 1.00 0.00 N ATOM 383 CA VAL A 121 3.287 3.543 -2.147 1.00 0.00 C ATOM 384 C VAL A 121 3.169 4.544 -3.290 1.00 0.00 C ATOM 385 O VAL A 121 2.093 4.728 -3.861 1.00 0.00 O ATOM 386 CB VAL A 121 3.280 4.306 -0.809 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.051 5.197 -0.708 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.340 3.333 0.359 1.00 0.00 C ATOM 0 H VAL A 121 5.042 2.644 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 121 2.436 2.863 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 121 4.164 4.942 -0.769 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.064 5.728 0.244 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.056 5.918 -1.526 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.151 4.585 -0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.334 3.889 1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.475 2.670 0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.253 2.742 0.293 1.00 0.00 H new ATOM 398 N THR A 122 4.283 5.189 -3.622 1.00 0.00 N ATOM 399 CA THR A 122 4.305 6.173 -4.697 1.00 0.00 C ATOM 400 C THR A 122 4.054 5.515 -6.049 1.00 0.00 C ATOM 401 O THR A 122 3.470 6.121 -6.948 1.00 0.00 O ATOM 402 CB THR A 122 5.650 6.922 -4.746 1.00 0.00 C ATOM 403 OG1 THR A 122 5.703 7.900 -3.701 1.00 0.00 O ATOM 404 CG2 THR A 122 5.843 7.601 -6.094 1.00 0.00 C ATOM 0 H THR A 122 5.182 5.047 -3.162 1.00 0.00 H new ATOM 0 HA THR A 122 3.508 6.886 -4.489 1.00 0.00 H new ATOM 0 HB THR A 122 6.451 6.196 -4.605 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.562 8.371 -3.737 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.800 8.123 -6.105 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.831 6.851 -6.884 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.037 8.316 -6.260 1.00 0.00 H new ATOM 412 N HIS A 123 4.498 4.269 -6.188 1.00 0.00 N ATOM 413 CA HIS A 123 4.320 3.528 -7.431 1.00 0.00 C ATOM 414 C HIS A 123 2.853 3.166 -7.642 1.00 0.00 C ATOM 415 O HIS A 123 2.308 3.355 -8.730 1.00 0.00 O ATOM 416 CB HIS A 123 5.174 2.260 -7.420 1.00 0.00 C ATOM 417 CG HIS A 123 4.709 1.216 -8.389 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.116 1.176 -9.705 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.867 0.169 -8.225 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.544 0.150 -10.310 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.781 -0.477 -9.433 1.00 0.00 N ATOM 0 H HIS A 123 4.983 3.752 -5.455 1.00 0.00 H new ATOM 0 HA HIS A 123 4.641 4.166 -8.255 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.206 2.525 -7.651 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.171 1.838 -6.415 1.00 0.00 H new ATOM 0 HD1 HIS A 123 5.759 1.836 -10.144 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.358 -0.107 -7.313 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.678 -0.128 -11.345 1.00 0.00 H new ATOM 429 N GLN A 124 2.221 2.644 -6.596 1.00 0.00 N ATOM 430 CA GLN A 124 0.818 2.254 -6.669 1.00 0.00 C ATOM 431 C GLN A 124 -0.037 3.395 -7.211 1.00 0.00 C ATOM 432 O GLN A 124 -1.050 3.165 -7.871 1.00 0.00 O ATOM 433 CB GLN A 124 0.311 1.832 -5.288 1.00 0.00 C ATOM 434 CG GLN A 124 1.347 1.086 -4.462 1.00 0.00 C ATOM 435 CD GLN A 124 0.720 0.156 -3.443 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.187 -0.613 -3.762 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.201 0.221 -2.207 1.00 0.00 N ATOM 0 H GLN A 124 2.658 2.481 -5.689 1.00 0.00 H new ATOM 0 HA GLN A 124 0.737 1.408 -7.352 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.008 2.719 -4.741 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.568 1.199 -5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.990 0.510 -5.127 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.984 1.806 -3.948 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.954 0.873 -1.986 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.818 -0.381 -1.478 1.00 0.00 H new ATOM 446 N ARG A 125 0.378 4.625 -6.926 1.00 0.00 N ATOM 447 CA ARG A 125 -0.351 5.802 -7.384 1.00 0.00 C ATOM 448 C ARG A 125 -0.567 5.755 -8.893 1.00 0.00 C ATOM 449 O ARG A 125 -1.474 6.400 -9.421 1.00 0.00 O ATOM 450 CB ARG A 125 0.407 7.076 -7.006 1.00 0.00 C ATOM 451 CG ARG A 125 0.637 7.228 -5.511 1.00 0.00 C ATOM 452 CD ARG A 125 1.351 8.531 -5.187 1.00 0.00 C ATOM 453 NE ARG A 125 1.119 8.954 -3.809 1.00 0.00 N ATOM 454 CZ ARG A 125 0.049 9.638 -3.421 1.00 0.00 C ATOM 455 NH1 ARG A 125 -0.883 9.975 -4.302 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.092 9.987 -2.148 1.00 0.00 N ATOM 0 H ARG A 125 1.215 4.832 -6.381 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.325 5.808 -6.895 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.371 7.080 -7.515 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.149 7.940 -7.369 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.320 7.197 -4.990 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.227 6.388 -5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.421 8.409 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 125 1.009 9.311 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 125 1.817 8.711 -3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 125 -0.779 9.709 -5.281 1.00 0.00 H new ATOM 0 HH12 ARG A 125 -1.704 10.500 -4.000 1.00 0.00 H new ATOM 0 HH21 ARG A 125 0.622 9.730 -1.467 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -0.914 10.512 -1.851 1.00 0.00 H new ATOM 470 N ILE A 126 0.271 4.988 -9.582 1.00 0.00 N ATOM 471 CA ILE A 126 0.170 4.856 -11.030 1.00 0.00 C ATOM 472 C ILE A 126 -1.027 3.997 -11.423 1.00 0.00 C ATOM 473 O ILE A 126 -1.599 4.165 -12.500 1.00 0.00 O ATOM 474 CB ILE A 126 1.448 4.240 -11.630 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.427 2.718 -11.476 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.683 4.828 -10.964 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.715 2.049 -11.904 1.00 0.00 C ATOM 0 H ILE A 126 1.027 4.449 -9.161 1.00 0.00 H new ATOM 0 HA ILE A 126 0.039 5.862 -11.429 1.00 0.00 H new ATOM 0 HB ILE A 126 1.484 4.479 -12.693 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.227 2.469 -10.434 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.604 2.313 -12.064 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.578 4.383 -11.399 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.702 5.907 -11.120 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.655 4.617 -9.895 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.628 0.971 -11.767 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.907 2.267 -12.955 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.539 2.426 -11.299 1.00 0.00 H new ATOM 489 N HIS A 127 -1.403 3.077 -10.540 1.00 0.00 N ATOM 490 CA HIS A 127 -2.535 2.193 -10.793 1.00 0.00 C ATOM 491 C HIS A 127 -3.855 2.908 -10.519 1.00 0.00 C ATOM 492 O HIS A 127 -4.752 2.923 -11.362 1.00 0.00 O ATOM 493 CB HIS A 127 -2.432 0.938 -9.926 1.00 0.00 C ATOM 494 CG HIS A 127 -1.355 -0.007 -10.364 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.500 -0.871 -11.428 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.110 -0.218 -9.876 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.391 -1.574 -11.575 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.468 -1.197 -10.646 1.00 0.00 N ATOM 0 H HIS A 127 -0.941 2.924 -9.644 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.511 1.903 -11.843 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.246 1.234 -8.894 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.389 0.417 -9.941 1.00 0.00 H new ATOM 0 HD1 HIS A 127 -2.333 -0.955 -12.011 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.344 0.289 -9.037 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.217 -2.329 -12.327 1.00 0.00 H new ATOM 506 N THR A 128 -3.967 3.499 -9.334 1.00 0.00 N ATOM 507 CA THR A 128 -5.177 4.214 -8.948 1.00 0.00 C ATOM 508 C THR A 128 -5.797 4.931 -10.142 1.00 0.00 C ATOM 509 O THR A 128 -5.218 5.873 -10.681 1.00 0.00 O ATOM 510 CB THR A 128 -4.892 5.242 -7.837 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.978 6.236 -8.313 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.315 4.562 -6.605 1.00 0.00 C ATOM 0 H THR A 128 -3.234 3.497 -8.625 1.00 0.00 H new ATOM 0 HA THR A 128 -5.878 3.469 -8.572 1.00 0.00 H new ATOM 0 HB THR A 128 -5.833 5.717 -7.561 1.00 0.00 H new ATOM 0 HG1 THR A 128 -4.149 6.410 -9.262 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.122 5.308 -5.834 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.026 3.827 -6.228 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.382 4.063 -6.868 1.00 0.00 H new ATOM 520 N GLY A 129 -6.979 4.479 -10.550 1.00 0.00 N ATOM 521 CA GLY A 129 -7.657 5.090 -11.678 1.00 0.00 C ATOM 522 C GLY A 129 -8.448 6.321 -11.282 1.00 0.00 C ATOM 523 O GLY A 129 -9.629 6.438 -11.605 1.00 0.00 O ATOM 0 H GLY A 129 -7.479 3.701 -10.120 1.00 0.00 H new ATOM 0 HA2 GLY A 129 -6.922 5.362 -12.435 1.00 0.00 H new ATOM 0 HA3 GLY A 129 -8.328 4.361 -12.133 1.00 0.00 H new ATOM 527 N GLU A 130 -7.795 7.240 -10.578 1.00 0.00 N ATOM 528 CA GLU A 130 -8.446 8.467 -10.135 1.00 0.00 C ATOM 529 C GLU A 130 -8.661 9.422 -11.306 1.00 0.00 C ATOM 530 O GLU A 130 -9.792 9.798 -11.616 1.00 0.00 O ATOM 531 CB GLU A 130 -7.611 9.152 -9.051 1.00 0.00 C ATOM 532 CG GLU A 130 -7.459 8.325 -7.786 1.00 0.00 C ATOM 533 CD GLU A 130 -7.133 9.171 -6.571 1.00 0.00 C ATOM 534 OE1 GLU A 130 -8.063 9.784 -6.006 1.00 0.00 O ATOM 535 OE2 GLU A 130 -5.946 9.220 -6.184 1.00 0.00 O ATOM 0 H GLU A 130 -6.816 7.158 -10.302 1.00 0.00 H new ATOM 0 HA GLU A 130 -9.419 8.202 -9.721 1.00 0.00 H new ATOM 0 HB2 GLU A 130 -6.622 9.373 -9.452 1.00 0.00 H new ATOM 0 HB3 GLU A 130 -8.073 10.106 -8.798 1.00 0.00 H new ATOM 0 HG2 GLU A 130 -8.382 7.774 -7.603 1.00 0.00 H new ATOM 0 HG3 GLU A 130 -6.671 7.587 -7.932 1.00 0.00 H new ATOM 542 N LYS A 131 -7.568 9.812 -11.952 1.00 0.00 N ATOM 543 CA LYS A 131 -7.634 10.723 -13.089 1.00 0.00 C ATOM 544 C LYS A 131 -7.926 9.962 -14.378 1.00 0.00 C ATOM 545 O LYS A 131 -7.362 10.264 -15.430 1.00 0.00 O ATOM 546 CB LYS A 131 -6.321 11.496 -13.227 1.00 0.00 C ATOM 547 CG LYS A 131 -5.989 12.351 -12.016 1.00 0.00 C ATOM 548 CD LYS A 131 -4.497 12.624 -11.919 1.00 0.00 C ATOM 549 CE LYS A 131 -4.204 13.791 -10.988 1.00 0.00 C ATOM 550 NZ LYS A 131 -2.783 13.802 -10.544 1.00 0.00 N ATOM 0 H LYS A 131 -6.625 9.511 -11.708 1.00 0.00 H new ATOM 0 HA LYS A 131 -8.446 11.428 -12.911 1.00 0.00 H new ATOM 0 HB2 LYS A 131 -5.509 10.789 -13.396 1.00 0.00 H new ATOM 0 HB3 LYS A 131 -6.376 12.135 -14.108 1.00 0.00 H new ATOM 0 HG2 LYS A 131 -6.530 13.296 -12.077 1.00 0.00 H new ATOM 0 HG3 LYS A 131 -6.328 11.848 -11.110 1.00 0.00 H new ATOM 0 HD2 LYS A 131 -3.985 11.732 -11.558 1.00 0.00 H new ATOM 0 HD3 LYS A 131 -4.100 12.840 -12.911 1.00 0.00 H new ATOM 0 HE2 LYS A 131 -4.433 14.728 -11.496 1.00 0.00 H new ATOM 0 HE3 LYS A 131 -4.856 13.733 -10.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 131 -2.623 14.612 -9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 131 -2.571 12.919 -10.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 131 -2.161 13.883 -11.373 1.00 0.00 H new ATOM 564 N SER A 132 -8.812 8.975 -14.290 1.00 0.00 N ATOM 565 CA SER A 132 -9.177 8.170 -15.450 1.00 0.00 C ATOM 566 C SER A 132 -10.036 8.974 -16.421 1.00 0.00 C ATOM 567 O SER A 132 -10.582 10.018 -16.067 1.00 0.00 O ATOM 568 CB SER A 132 -9.928 6.912 -15.008 1.00 0.00 C ATOM 569 OG SER A 132 -11.076 7.245 -14.247 1.00 0.00 O ATOM 0 H SER A 132 -9.290 8.714 -13.428 1.00 0.00 H new ATOM 0 HA SER A 132 -8.260 7.877 -15.961 1.00 0.00 H new ATOM 0 HB2 SER A 132 -10.223 6.334 -15.884 1.00 0.00 H new ATOM 0 HB3 SER A 132 -9.267 6.279 -14.417 1.00 0.00 H new ATOM 0 HG SER A 132 -10.894 7.093 -13.296 1.00 0.00 H new ATOM 575 N GLY A 133 -10.152 8.479 -17.650 1.00 0.00 N ATOM 576 CA GLY A 133 -10.945 9.163 -18.654 1.00 0.00 C ATOM 577 C GLY A 133 -12.324 8.554 -18.817 1.00 0.00 C ATOM 578 O GLY A 133 -12.511 7.345 -18.684 1.00 0.00 O ATOM 0 H GLY A 133 -9.711 7.616 -17.968 1.00 0.00 H new ATOM 0 HA2 GLY A 133 -11.045 10.213 -18.380 1.00 0.00 H new ATOM 0 HA3 GLY A 133 -10.422 9.131 -19.610 1.00 0.00 H new ATOM 582 N PRO A 134 -13.319 9.404 -19.112 1.00 0.00 N ATOM 583 CA PRO A 134 -14.705 8.965 -19.299 1.00 0.00 C ATOM 584 C PRO A 134 -14.889 8.153 -20.576 1.00 0.00 C ATOM 585 O PRO A 134 -14.083 8.244 -21.503 1.00 0.00 O ATOM 586 CB PRO A 134 -15.485 10.279 -19.384 1.00 0.00 C ATOM 587 CG PRO A 134 -14.490 11.279 -19.864 1.00 0.00 C ATOM 588 CD PRO A 134 -13.168 10.858 -19.286 1.00 0.00 C ATOM 0 HA PRO A 134 -15.036 8.308 -18.495 1.00 0.00 H new ATOM 0 HB2 PRO A 134 -16.327 10.196 -20.072 1.00 0.00 H new ATOM 0 HB3 PRO A 134 -15.893 10.561 -18.413 1.00 0.00 H new ATOM 0 HG2 PRO A 134 -14.451 11.299 -20.953 1.00 0.00 H new ATOM 0 HG3 PRO A 134 -14.757 12.284 -19.536 1.00 0.00 H new ATOM 0 HD2 PRO A 134 -12.342 11.099 -19.955 1.00 0.00 H new ATOM 0 HD3 PRO A 134 -12.967 11.357 -18.338 1.00 0.00 H new ATOM 596 N SER A 135 -15.953 7.358 -20.619 1.00 0.00 N ATOM 597 CA SER A 135 -16.241 6.527 -21.782 1.00 0.00 C ATOM 598 C SER A 135 -16.730 7.377 -22.950 1.00 0.00 C ATOM 599 O SER A 135 -16.308 7.187 -24.091 1.00 0.00 O ATOM 600 CB SER A 135 -17.289 5.469 -21.433 1.00 0.00 C ATOM 601 OG SER A 135 -17.690 4.748 -22.585 1.00 0.00 O ATOM 0 H SER A 135 -16.630 7.272 -19.861 1.00 0.00 H new ATOM 0 HA SER A 135 -15.318 6.029 -22.079 1.00 0.00 H new ATOM 0 HB2 SER A 135 -16.882 4.780 -20.693 1.00 0.00 H new ATOM 0 HB3 SER A 135 -18.157 5.948 -20.980 1.00 0.00 H new ATOM 0 HG SER A 135 -18.359 4.077 -22.335 1.00 0.00 H new ATOM 607 N SER A 136 -17.623 8.317 -22.657 1.00 0.00 N ATOM 608 CA SER A 136 -18.174 9.195 -23.682 1.00 0.00 C ATOM 609 C SER A 136 -18.371 8.442 -24.994 1.00 0.00 C ATOM 610 O SER A 136 -18.057 8.951 -26.069 1.00 0.00 O ATOM 611 CB SER A 136 -17.252 10.395 -23.905 1.00 0.00 C ATOM 612 OG SER A 136 -15.931 9.976 -24.203 1.00 0.00 O ATOM 0 H SER A 136 -17.980 8.490 -21.717 1.00 0.00 H new ATOM 0 HA SER A 136 -19.145 9.550 -23.337 1.00 0.00 H new ATOM 0 HB2 SER A 136 -17.636 11.006 -24.722 1.00 0.00 H new ATOM 0 HB3 SER A 136 -17.245 11.023 -23.014 1.00 0.00 H new ATOM 0 HG SER A 136 -15.362 10.762 -24.343 1.00 0.00 H new ATOM 618 N GLY A 137 -18.895 7.223 -24.896 1.00 0.00 N ATOM 619 CA GLY A 137 -19.126 6.418 -26.081 1.00 0.00 C ATOM 620 C GLY A 137 -20.596 6.319 -26.438 1.00 0.00 C ATOM 621 O GLY A 137 -20.948 6.144 -27.604 1.00 0.00 O ATOM 0 H GLY A 137 -19.163 6.780 -24.017 1.00 0.00 H new ATOM 0 HA2 GLY A 137 -18.580 6.848 -26.921 1.00 0.00 H new ATOM 0 HA3 GLY A 137 -18.726 5.417 -25.920 1.00 0.00 H new TER 625 GLY A 137 HETATM 626 ZN ZN A 201 2.124 -1.723 -9.765 1.00 0.00 ZN