USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 313 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 938 HIS HE2 : A 938 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 942 HIS HE2 : A 942 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 909 SER OG : rot 180:sc= 0 USER MOD Single : A 910 SER OG : rot 180:sc= 0 USER MOD Single : A 912 SER OG : rot 180:sc= -0.298 USER MOD Single : A 913 SER OG : rot 180:sc= 0 USER MOD Single : A 915 THR OG1 : rot 180:sc= -0.189 USER MOD Single : A 918 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00401) USER MOD Single : A 920 CYS SG : rot -110:sc= -1.07 USER MOD Single : A 921 LYS NZ :NH3+ -175:sc= -1.22 (180deg=-1.37) USER MOD Single : A 923 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0837) USER MOD Single : A 930 CYS SG : rot -19:sc= 0.218 USER MOD Single : A 932 LYS NZ :NH3+ 150:sc= 0.292 (180deg=0.0168) USER MOD Single : A 933 SER OG : rot 180:sc= 0 USER MOD Single : A 934 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.16) USER MOD Single : A 937 MET CE :methyl 154:sc= -0.186 (180deg=-0.789) USER MOD Single : A 939 GLN : amide:sc= -0.365 K(o=-0.36,f=-3.3!) USER MOD Single : A 941 THR OG1 : rot 180:sc= 0 USER MOD Single : A 946 LYS NZ :NH3+ 146:sc= -0.426 (180deg=-1.74!) USER MOD Single : A 947 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.0024) USER MOD Single : A 948 SER OG : rot 180:sc= 0 USER MOD Single : A 951 SER OG : rot 180:sc= 0 USER MOD Single : A 952 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 908 -1.514 3.607 -15.644 1.00 0.00 N ATOM 2 CA GLY A 908 -1.853 2.316 -15.075 1.00 0.00 C ATOM 3 C GLY A 908 -0.782 1.797 -14.136 1.00 0.00 C ATOM 4 O GLY A 908 -0.078 2.577 -13.494 1.00 0.00 O ATOM 0 HA2 GLY A 908 -2.797 2.397 -14.536 1.00 0.00 H new ATOM 0 HA3 GLY A 908 -2.006 1.597 -15.880 1.00 0.00 H new ATOM 8 N SER A 909 -0.659 0.476 -14.054 1.00 0.00 N ATOM 9 CA SER A 909 0.331 -0.147 -13.183 1.00 0.00 C ATOM 10 C SER A 909 1.728 0.395 -13.473 1.00 0.00 C ATOM 11 O SER A 909 2.230 0.279 -14.591 1.00 0.00 O ATOM 12 CB SER A 909 0.314 -1.666 -13.361 1.00 0.00 C ATOM 13 OG SER A 909 0.963 -2.313 -12.280 1.00 0.00 O ATOM 0 H SER A 909 -1.232 -0.183 -14.580 1.00 0.00 H new ATOM 0 HA SER A 909 0.074 0.094 -12.151 1.00 0.00 H new ATOM 0 HB2 SER A 909 -0.716 -2.015 -13.433 1.00 0.00 H new ATOM 0 HB3 SER A 909 0.807 -1.931 -14.296 1.00 0.00 H new ATOM 0 HG SER A 909 0.937 -3.283 -12.416 1.00 0.00 H new ATOM 19 N SER A 910 2.349 0.986 -12.458 1.00 0.00 N ATOM 20 CA SER A 910 3.686 1.549 -12.603 1.00 0.00 C ATOM 21 C SER A 910 4.226 2.021 -11.256 1.00 0.00 C ATOM 22 O SER A 910 3.476 2.176 -10.294 1.00 0.00 O ATOM 23 CB SER A 910 3.666 2.715 -13.594 1.00 0.00 C ATOM 24 OG SER A 910 4.924 2.866 -14.229 1.00 0.00 O ATOM 0 H SER A 910 1.948 1.088 -11.526 1.00 0.00 H new ATOM 0 HA SER A 910 4.343 0.768 -12.985 1.00 0.00 H new ATOM 0 HB2 SER A 910 2.894 2.545 -14.345 1.00 0.00 H new ATOM 0 HB3 SER A 910 3.406 3.636 -13.072 1.00 0.00 H new ATOM 0 HG SER A 910 4.885 3.616 -14.858 1.00 0.00 H new ATOM 30 N GLY A 911 5.535 2.247 -11.197 1.00 0.00 N ATOM 31 CA GLY A 911 6.155 2.698 -9.965 1.00 0.00 C ATOM 32 C GLY A 911 7.608 2.280 -9.860 1.00 0.00 C ATOM 33 O GLY A 911 8.495 3.121 -9.713 1.00 0.00 O ATOM 0 H GLY A 911 6.177 2.126 -11.980 1.00 0.00 H new ATOM 0 HA2 GLY A 911 6.087 3.784 -9.904 1.00 0.00 H new ATOM 0 HA3 GLY A 911 5.602 2.296 -9.116 1.00 0.00 H new ATOM 37 N SER A 912 7.854 0.975 -9.934 1.00 0.00 N ATOM 38 CA SER A 912 9.210 0.446 -9.841 1.00 0.00 C ATOM 39 C SER A 912 9.963 0.647 -11.153 1.00 0.00 C ATOM 40 O SER A 912 9.423 0.411 -12.234 1.00 0.00 O ATOM 41 CB SER A 912 9.176 -1.040 -9.482 1.00 0.00 C ATOM 42 OG SER A 912 8.315 -1.280 -8.382 1.00 0.00 O ATOM 0 H SER A 912 7.132 0.265 -10.058 1.00 0.00 H new ATOM 0 HA SER A 912 9.733 0.991 -9.055 1.00 0.00 H new ATOM 0 HB2 SER A 912 8.840 -1.618 -10.343 1.00 0.00 H new ATOM 0 HB3 SER A 912 10.183 -1.382 -9.241 1.00 0.00 H new ATOM 0 HG SER A 912 8.310 -2.238 -8.174 1.00 0.00 H new ATOM 48 N SER A 913 11.213 1.086 -11.049 1.00 0.00 N ATOM 49 CA SER A 913 12.040 1.323 -12.227 1.00 0.00 C ATOM 50 C SER A 913 13.309 0.476 -12.179 1.00 0.00 C ATOM 51 O SER A 913 13.690 -0.148 -13.168 1.00 0.00 O ATOM 52 CB SER A 913 12.406 2.805 -12.330 1.00 0.00 C ATOM 53 OG SER A 913 13.640 2.980 -13.004 1.00 0.00 O ATOM 0 H SER A 913 11.675 1.285 -10.162 1.00 0.00 H new ATOM 0 HA SER A 913 11.465 1.036 -13.108 1.00 0.00 H new ATOM 0 HB2 SER A 913 11.619 3.341 -12.861 1.00 0.00 H new ATOM 0 HB3 SER A 913 12.469 3.237 -11.331 1.00 0.00 H new ATOM 0 HG SER A 913 13.851 3.936 -13.058 1.00 0.00 H new ATOM 59 N GLY A 914 13.959 0.461 -11.019 1.00 0.00 N ATOM 60 CA GLY A 914 15.177 -0.311 -10.862 1.00 0.00 C ATOM 61 C GLY A 914 15.161 -1.173 -9.615 1.00 0.00 C ATOM 62 O GLY A 914 14.605 -2.272 -9.618 1.00 0.00 O ATOM 0 H GLY A 914 13.663 0.970 -10.186 1.00 0.00 H new ATOM 0 HA2 GLY A 914 15.316 -0.946 -11.737 1.00 0.00 H new ATOM 0 HA3 GLY A 914 16.030 0.366 -10.821 1.00 0.00 H new ATOM 66 N THR A 915 15.774 -0.676 -8.546 1.00 0.00 N ATOM 67 CA THR A 915 15.831 -1.409 -7.287 1.00 0.00 C ATOM 68 C THR A 915 15.899 -0.457 -6.099 1.00 0.00 C ATOM 69 O THR A 915 16.824 0.347 -5.987 1.00 0.00 O ATOM 70 CB THR A 915 17.046 -2.355 -7.243 1.00 0.00 C ATOM 71 OG1 THR A 915 17.216 -2.994 -8.513 1.00 0.00 O ATOM 72 CG2 THR A 915 16.871 -3.408 -6.159 1.00 0.00 C ATOM 0 H THR A 915 16.239 0.232 -8.527 1.00 0.00 H new ATOM 0 HA THR A 915 14.917 -2.000 -7.223 1.00 0.00 H new ATOM 0 HB THR A 915 17.932 -1.763 -7.014 1.00 0.00 H new ATOM 0 HG1 THR A 915 17.991 -3.592 -8.477 1.00 0.00 H new ATOM 0 HG21 THR A 915 17.741 -4.065 -6.146 1.00 0.00 H new ATOM 0 HG22 THR A 915 16.771 -2.919 -5.190 1.00 0.00 H new ATOM 0 HG23 THR A 915 15.976 -3.995 -6.363 1.00 0.00 H new ATOM 80 N GLY A 916 14.913 -0.553 -5.212 1.00 0.00 N ATOM 81 CA GLY A 916 14.881 0.306 -4.043 1.00 0.00 C ATOM 82 C GLY A 916 14.348 1.690 -4.354 1.00 0.00 C ATOM 83 O GLY A 916 14.653 2.652 -3.651 1.00 0.00 O ATOM 0 H GLY A 916 14.136 -1.210 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 916 14.260 -0.155 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 916 15.887 0.392 -3.631 1.00 0.00 H new ATOM 87 N GLU A 917 13.551 1.791 -5.414 1.00 0.00 N ATOM 88 CA GLU A 917 12.977 3.069 -5.818 1.00 0.00 C ATOM 89 C GLU A 917 11.509 3.159 -5.413 1.00 0.00 C ATOM 90 O GLU A 917 10.664 3.603 -6.190 1.00 0.00 O ATOM 91 CB GLU A 917 13.113 3.259 -7.330 1.00 0.00 C ATOM 92 CG GLU A 917 13.083 4.714 -7.766 1.00 0.00 C ATOM 93 CD GLU A 917 14.406 5.419 -7.538 1.00 0.00 C ATOM 94 OE1 GLU A 917 15.369 5.129 -8.278 1.00 0.00 O ATOM 95 OE2 GLU A 917 14.479 6.260 -6.618 1.00 0.00 O ATOM 0 H GLU A 917 13.289 1.004 -6.007 1.00 0.00 H new ATOM 0 HA GLU A 917 13.525 3.861 -5.309 1.00 0.00 H new ATOM 0 HB2 GLU A 917 14.049 2.808 -7.662 1.00 0.00 H new ATOM 0 HB3 GLU A 917 12.306 2.722 -7.829 1.00 0.00 H new ATOM 0 HG2 GLU A 917 12.825 4.767 -8.824 1.00 0.00 H new ATOM 0 HG3 GLU A 917 12.298 5.237 -7.220 1.00 0.00 H new ATOM 102 N LYS A 918 11.211 2.733 -4.189 1.00 0.00 N ATOM 103 CA LYS A 918 9.846 2.765 -3.678 1.00 0.00 C ATOM 104 C LYS A 918 8.912 1.955 -4.571 1.00 0.00 C ATOM 105 O LYS A 918 8.039 2.496 -5.250 1.00 0.00 O ATOM 106 CB LYS A 918 9.350 4.209 -3.580 1.00 0.00 C ATOM 107 CG LYS A 918 9.758 4.907 -2.294 1.00 0.00 C ATOM 108 CD LYS A 918 11.229 5.286 -2.307 1.00 0.00 C ATOM 109 CE LYS A 918 11.593 6.154 -1.112 1.00 0.00 C ATOM 110 NZ LYS A 918 11.463 5.411 0.172 1.00 0.00 N ATOM 0 H LYS A 918 11.898 2.361 -3.533 1.00 0.00 H new ATOM 0 HA LYS A 918 9.846 2.319 -2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 918 9.735 4.775 -4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 918 8.263 4.217 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 918 9.152 5.803 -2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 918 9.557 4.254 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 918 11.838 4.382 -2.300 1.00 0.00 H new ATOM 0 HD3 LYS A 918 11.460 5.819 -3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 918 12.616 6.513 -1.222 1.00 0.00 H new ATOM 0 HE3 LYS A 918 10.948 7.032 -1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 918 11.752 6.026 0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 918 10.474 5.119 0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 918 12.072 4.568 0.149 1.00 0.00 H new ATOM 124 N PRO A 919 9.097 0.626 -4.571 1.00 0.00 N ATOM 125 CA PRO A 919 8.278 -0.286 -5.375 1.00 0.00 C ATOM 126 C PRO A 919 6.847 -0.387 -4.860 1.00 0.00 C ATOM 127 O PRO A 919 5.981 -0.969 -5.514 1.00 0.00 O ATOM 128 CB PRO A 919 8.996 -1.630 -5.226 1.00 0.00 C ATOM 129 CG PRO A 919 9.722 -1.530 -3.929 1.00 0.00 C ATOM 130 CD PRO A 919 10.119 -0.087 -3.787 1.00 0.00 C ATOM 0 HA PRO A 919 8.185 0.052 -6.407 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.288 -2.459 -5.220 1.00 0.00 H new ATOM 0 HB3 PRO A 919 9.685 -1.805 -6.053 1.00 0.00 H new ATOM 0 HG2 PRO A 919 9.086 -1.843 -3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 919 10.598 -2.178 -3.921 1.00 0.00 H new ATOM 0 HD2 PRO A 919 10.118 0.229 -2.744 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.122 0.094 -4.174 1.00 0.00 H new ATOM 138 N CYS A 920 6.604 0.183 -3.685 1.00 0.00 N ATOM 139 CA CYS A 920 5.276 0.157 -3.081 1.00 0.00 C ATOM 140 C CYS A 920 5.047 1.393 -2.218 1.00 0.00 C ATOM 141 O CYS A 920 5.643 1.538 -1.151 1.00 0.00 O ATOM 142 CB CYS A 920 5.101 -1.108 -2.239 1.00 0.00 C ATOM 143 SG CYS A 920 6.559 -1.557 -1.270 1.00 0.00 S ATOM 0 H CYS A 920 7.309 0.669 -3.131 1.00 0.00 H new ATOM 0 HA CYS A 920 4.538 0.155 -3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 920 4.258 -0.968 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 920 4.846 -1.938 -2.898 1.00 0.00 H new ATOM 0 HG CYS A 920 7.091 -2.637 -1.761 1.00 0.00 H new ATOM 149 N LYS A 921 4.181 2.284 -2.689 1.00 0.00 N ATOM 150 CA LYS A 921 3.872 3.510 -1.961 1.00 0.00 C ATOM 151 C LYS A 921 2.369 3.643 -1.734 1.00 0.00 C ATOM 152 O LYS A 921 1.637 4.103 -2.610 1.00 0.00 O ATOM 153 CB LYS A 921 4.392 4.727 -2.728 1.00 0.00 C ATOM 154 CG LYS A 921 4.148 6.046 -2.015 1.00 0.00 C ATOM 155 CD LYS A 921 5.331 6.437 -1.145 1.00 0.00 C ATOM 156 CE LYS A 921 6.164 7.530 -1.797 1.00 0.00 C ATOM 157 NZ LYS A 921 7.160 8.106 -0.851 1.00 0.00 N ATOM 0 H LYS A 921 3.680 2.180 -3.572 1.00 0.00 H new ATOM 0 HA LYS A 921 4.366 3.462 -0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.462 4.608 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 921 3.915 4.760 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 921 3.961 6.829 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 921 3.252 5.967 -1.399 1.00 0.00 H new ATOM 0 HD2 LYS A 921 4.973 6.781 -0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 921 5.955 5.562 -0.963 1.00 0.00 H new ATOM 0 HE2 LYS A 921 6.681 7.123 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 921 5.507 8.321 -2.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 7.649 8.903 -1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 6.673 8.441 0.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 7.854 7.377 -0.591 1.00 0.00 H new ATOM 171 N CYS A 922 1.917 3.239 -0.551 1.00 0.00 N ATOM 172 CA CYS A 922 0.502 3.314 -0.207 1.00 0.00 C ATOM 173 C CYS A 922 0.014 4.760 -0.226 1.00 0.00 C ATOM 174 O CYS A 922 0.470 5.592 0.559 1.00 0.00 O ATOM 175 CB CYS A 922 0.258 2.699 1.172 1.00 0.00 C ATOM 176 SG CYS A 922 -1.474 2.223 1.478 1.00 0.00 S ATOM 0 H CYS A 922 2.510 2.856 0.185 1.00 0.00 H new ATOM 0 HA CYS A 922 -0.059 2.750 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.891 1.818 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.568 3.412 1.936 1.00 0.00 H new ATOM 181 N THR A 923 -0.918 5.053 -1.128 1.00 0.00 N ATOM 182 CA THR A 923 -1.468 6.397 -1.250 1.00 0.00 C ATOM 183 C THR A 923 -2.667 6.586 -0.328 1.00 0.00 C ATOM 184 O THR A 923 -2.986 7.706 0.069 1.00 0.00 O ATOM 185 CB THR A 923 -1.895 6.700 -2.698 1.00 0.00 C ATOM 186 OG1 THR A 923 -2.350 8.054 -2.802 1.00 0.00 O ATOM 187 CG2 THR A 923 -2.999 5.753 -3.146 1.00 0.00 C ATOM 0 H THR A 923 -1.308 4.377 -1.785 1.00 0.00 H new ATOM 0 HA THR A 923 -0.678 7.089 -0.960 1.00 0.00 H new ATOM 0 HB THR A 923 -1.030 6.557 -3.346 1.00 0.00 H new ATOM 0 HG1 THR A 923 -2.618 8.239 -3.726 1.00 0.00 H new ATOM 0 HG21 THR A 923 -3.284 5.986 -4.172 1.00 0.00 H new ATOM 0 HG22 THR A 923 -2.640 4.725 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 923 -3.864 5.869 -2.494 1.00 0.00 H new ATOM 195 N GLU A 924 -3.328 5.483 0.009 1.00 0.00 N ATOM 196 CA GLU A 924 -4.494 5.529 0.885 1.00 0.00 C ATOM 197 C GLU A 924 -4.179 6.291 2.169 1.00 0.00 C ATOM 198 O GLU A 924 -5.020 7.023 2.692 1.00 0.00 O ATOM 199 CB GLU A 924 -4.962 4.112 1.222 1.00 0.00 C ATOM 200 CG GLU A 924 -5.712 3.433 0.088 1.00 0.00 C ATOM 201 CD GLU A 924 -6.508 2.229 0.553 1.00 0.00 C ATOM 202 OE1 GLU A 924 -7.346 2.389 1.464 1.00 0.00 O ATOM 203 OE2 GLU A 924 -6.292 1.127 0.006 1.00 0.00 O ATOM 0 H GLU A 924 -3.077 4.548 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.292 6.052 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -4.096 3.506 1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -5.606 4.150 2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -6.386 4.152 -0.378 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -5.001 3.120 -0.677 1.00 0.00 H new ATOM 210 N CYS A 925 -2.963 6.114 2.673 1.00 0.00 N ATOM 211 CA CYS A 925 -2.535 6.783 3.896 1.00 0.00 C ATOM 212 C CYS A 925 -1.358 7.714 3.623 1.00 0.00 C ATOM 213 O CYS A 925 -1.180 8.723 4.305 1.00 0.00 O ATOM 214 CB CYS A 925 -2.149 5.751 4.958 1.00 0.00 C ATOM 215 SG CYS A 925 -0.987 4.477 4.369 1.00 0.00 S ATOM 0 H CYS A 925 -2.255 5.512 2.253 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.369 7.380 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.704 6.269 5.808 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.054 5.263 5.321 1.00 0.00 H new ATOM 220 N GLY A 926 -0.556 7.369 2.620 1.00 0.00 N ATOM 221 CA GLY A 926 0.593 8.184 2.275 1.00 0.00 C ATOM 222 C GLY A 926 1.888 7.627 2.833 1.00 0.00 C ATOM 223 O GLY A 926 2.889 8.337 2.928 1.00 0.00 O ATOM 0 H GLY A 926 -0.682 6.539 2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.670 8.257 1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.444 9.195 2.653 1.00 0.00 H new ATOM 227 N LYS A 927 1.870 6.351 3.204 1.00 0.00 N ATOM 228 CA LYS A 927 3.050 5.698 3.757 1.00 0.00 C ATOM 229 C LYS A 927 3.890 5.066 2.651 1.00 0.00 C ATOM 230 O LYS A 927 3.370 4.346 1.799 1.00 0.00 O ATOM 231 CB LYS A 927 2.639 4.630 4.773 1.00 0.00 C ATOM 232 CG LYS A 927 3.806 3.821 5.311 1.00 0.00 C ATOM 233 CD LYS A 927 4.722 4.670 6.177 1.00 0.00 C ATOM 234 CE LYS A 927 6.108 4.054 6.291 1.00 0.00 C ATOM 235 NZ LYS A 927 6.050 2.638 6.746 1.00 0.00 N ATOM 0 H LYS A 927 1.050 5.748 3.131 1.00 0.00 H new ATOM 0 HA LYS A 927 3.652 6.455 4.259 1.00 0.00 H new ATOM 0 HB2 LYS A 927 2.127 5.111 5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 927 1.923 3.953 4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.429 2.981 5.894 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.374 3.403 4.480 1.00 0.00 H new ATOM 0 HD2 LYS A 927 4.801 5.671 5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 927 4.288 4.778 7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 927 6.608 4.104 5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 927 6.708 4.636 6.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 7.005 2.317 7.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 5.423 2.564 7.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 5.682 2.041 5.978 1.00 0.00 H new ATOM 249 N ALA A 928 5.190 5.338 2.673 1.00 0.00 N ATOM 250 CA ALA A 928 6.101 4.793 1.674 1.00 0.00 C ATOM 251 C ALA A 928 6.669 3.451 2.124 1.00 0.00 C ATOM 252 O ALA A 928 7.314 3.357 3.169 1.00 0.00 O ATOM 253 CB ALA A 928 7.227 5.778 1.394 1.00 0.00 C ATOM 0 H ALA A 928 5.636 5.932 3.371 1.00 0.00 H new ATOM 0 HA ALA A 928 5.539 4.630 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 928 7.900 5.358 0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 928 6.808 6.713 1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.780 5.969 2.313 1.00 0.00 H new ATOM 259 N PHE A 929 6.426 2.415 1.329 1.00 0.00 N ATOM 260 CA PHE A 929 6.912 1.077 1.646 1.00 0.00 C ATOM 261 C PHE A 929 8.019 0.658 0.683 1.00 0.00 C ATOM 262 O PHE A 929 8.109 1.166 -0.435 1.00 0.00 O ATOM 263 CB PHE A 929 5.764 0.067 1.591 1.00 0.00 C ATOM 264 CG PHE A 929 4.684 0.332 2.600 1.00 0.00 C ATOM 265 CD1 PHE A 929 3.737 1.319 2.379 1.00 0.00 C ATOM 266 CD2 PHE A 929 4.615 -0.407 3.771 1.00 0.00 C ATOM 267 CE1 PHE A 929 2.742 1.565 3.306 1.00 0.00 C ATOM 268 CE2 PHE A 929 3.622 -0.166 4.701 1.00 0.00 C ATOM 269 CZ PHE A 929 2.685 0.822 4.469 1.00 0.00 C ATOM 0 H PHE A 929 5.895 2.476 0.460 1.00 0.00 H new ATOM 0 HA PHE A 929 7.321 1.097 2.656 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.328 0.079 0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.163 -0.934 1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 929 3.777 1.903 1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 929 5.346 -1.180 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 929 2.010 2.337 3.121 1.00 0.00 H new ATOM 0 HE2 PHE A 929 3.578 -0.750 5.609 1.00 0.00 H new ATOM 0 HZ PHE A 929 1.909 1.013 5.196 1.00 0.00 H new ATOM 279 N CYS A 930 8.860 -0.270 1.126 1.00 0.00 N ATOM 280 CA CYS A 930 9.963 -0.757 0.305 1.00 0.00 C ATOM 281 C CYS A 930 9.808 -2.246 0.014 1.00 0.00 C ATOM 282 O CYS A 930 10.294 -2.743 -1.002 1.00 0.00 O ATOM 283 CB CYS A 930 11.299 -0.498 1.004 1.00 0.00 C ATOM 284 SG CYS A 930 12.726 -1.216 0.157 1.00 0.00 S ATOM 0 H CYS A 930 8.799 -0.700 2.049 1.00 0.00 H new ATOM 0 HA CYS A 930 9.945 -0.217 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.447 0.578 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 930 11.251 -0.899 2.016 1.00 0.00 H new ATOM 0 HG CYS A 930 12.325 -2.153 -0.650 1.00 0.00 H new ATOM 290 N TRP A 931 9.130 -2.951 0.912 1.00 0.00 N ATOM 291 CA TRP A 931 8.912 -4.384 0.751 1.00 0.00 C ATOM 292 C TRP A 931 7.623 -4.657 -0.016 1.00 0.00 C ATOM 293 O TRP A 931 6.532 -4.317 0.441 1.00 0.00 O ATOM 294 CB TRP A 931 8.860 -5.069 2.118 1.00 0.00 C ATOM 295 CG TRP A 931 10.215 -5.323 2.707 1.00 0.00 C ATOM 296 CD1 TRP A 931 10.900 -4.512 3.566 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.049 -6.464 2.478 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.110 -5.081 3.885 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.225 -6.279 3.231 1.00 0.00 C ATOM 300 CE3 TRP A 931 10.916 -7.626 1.713 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.259 -7.211 3.238 1.00 0.00 C ATOM 302 CZ3 TRP A 931 11.943 -8.550 1.720 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.102 -8.339 2.479 1.00 0.00 C ATOM 0 H TRP A 931 8.722 -2.554 1.759 1.00 0.00 H new ATOM 0 HA TRP A 931 9.746 -4.790 0.179 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.283 -4.450 2.805 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.330 -6.017 2.022 1.00 0.00 H new ATOM 0 HD1 TRP A 931 10.544 -3.563 3.940 1.00 0.00 H new ATOM 0 HE1 TRP A 931 12.809 -4.677 4.508 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.026 -7.799 1.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.153 -7.050 3.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 11.851 -9.450 1.131 1.00 0.00 H new ATOM 0 HH2 TRP A 931 13.887 -9.081 2.465 1.00 0.00 H new ATOM 314 N LYS A 932 7.755 -5.272 -1.187 1.00 0.00 N ATOM 315 CA LYS A 932 6.601 -5.592 -2.018 1.00 0.00 C ATOM 316 C LYS A 932 5.618 -6.483 -1.265 1.00 0.00 C ATOM 317 O LYS A 932 4.425 -6.498 -1.566 1.00 0.00 O ATOM 318 CB LYS A 932 7.051 -6.286 -3.306 1.00 0.00 C ATOM 319 CG LYS A 932 5.931 -6.488 -4.311 1.00 0.00 C ATOM 320 CD LYS A 932 5.723 -5.251 -5.170 1.00 0.00 C ATOM 321 CE LYS A 932 4.759 -4.274 -4.516 1.00 0.00 C ATOM 322 NZ LYS A 932 4.063 -3.424 -5.521 1.00 0.00 N ATOM 0 H LYS A 932 8.651 -5.559 -1.582 1.00 0.00 H new ATOM 0 HA LYS A 932 6.098 -4.659 -2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 932 7.842 -5.696 -3.769 1.00 0.00 H new ATOM 0 HB3 LYS A 932 7.482 -7.255 -3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 932 6.163 -7.341 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 932 5.007 -6.726 -3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 932 6.681 -4.760 -5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 932 5.338 -5.545 -6.146 1.00 0.00 H new ATOM 0 HE2 LYS A 932 4.021 -4.827 -3.934 1.00 0.00 H new ATOM 0 HE3 LYS A 932 5.304 -3.638 -3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 3.121 -3.165 -5.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 4.618 -2.561 -5.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 3.962 -3.951 -6.412 1.00 0.00 H new ATOM 336 N SER A 933 6.127 -7.222 -0.285 1.00 0.00 N ATOM 337 CA SER A 933 5.294 -8.117 0.510 1.00 0.00 C ATOM 338 C SER A 933 4.595 -7.355 1.632 1.00 0.00 C ATOM 339 O SER A 933 3.409 -7.557 1.887 1.00 0.00 O ATOM 340 CB SER A 933 6.140 -9.248 1.097 1.00 0.00 C ATOM 341 OG SER A 933 5.506 -9.826 2.225 1.00 0.00 O ATOM 0 H SER A 933 7.113 -7.219 -0.022 1.00 0.00 H new ATOM 0 HA SER A 933 4.534 -8.543 -0.145 1.00 0.00 H new ATOM 0 HB2 SER A 933 6.307 -10.013 0.338 1.00 0.00 H new ATOM 0 HB3 SER A 933 7.119 -8.863 1.383 1.00 0.00 H new ATOM 0 HG SER A 933 6.066 -10.547 2.581 1.00 0.00 H new ATOM 347 N GLN A 934 5.341 -6.479 2.297 1.00 0.00 N ATOM 348 CA GLN A 934 4.793 -5.687 3.393 1.00 0.00 C ATOM 349 C GLN A 934 3.514 -4.976 2.964 1.00 0.00 C ATOM 350 O GLN A 934 2.624 -4.731 3.780 1.00 0.00 O ATOM 351 CB GLN A 934 5.823 -4.663 3.875 1.00 0.00 C ATOM 352 CG GLN A 934 6.867 -5.246 4.814 1.00 0.00 C ATOM 353 CD GLN A 934 6.276 -5.696 6.136 1.00 0.00 C ATOM 354 OE1 GLN A 934 6.263 -6.886 6.450 1.00 0.00 O ATOM 355 NE2 GLN A 934 5.784 -4.743 6.919 1.00 0.00 N ATOM 0 H GLN A 934 6.325 -6.300 2.097 1.00 0.00 H new ATOM 0 HA GLN A 934 4.553 -6.364 4.213 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.326 -4.231 3.010 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.304 -3.849 4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 934 7.353 -6.093 4.330 1.00 0.00 H new ATOM 0 HG3 GLN A 934 7.639 -4.500 5.001 1.00 0.00 H new ATOM 0 HE21 GLN A 934 5.816 -3.769 6.618 1.00 0.00 H new ATOM 0 HE22 GLN A 934 5.374 -4.985 7.821 1.00 0.00 H new ATOM 364 N LEU A 935 3.429 -4.645 1.680 1.00 0.00 N ATOM 365 CA LEU A 935 2.258 -3.961 1.142 1.00 0.00 C ATOM 366 C LEU A 935 1.091 -4.930 0.973 1.00 0.00 C ATOM 367 O LEU A 935 -0.055 -4.595 1.276 1.00 0.00 O ATOM 368 CB LEU A 935 2.594 -3.312 -0.201 1.00 0.00 C ATOM 369 CG LEU A 935 1.463 -2.533 -0.872 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.235 -1.206 -0.165 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.770 -2.308 -2.346 1.00 0.00 C ATOM 0 H LEU A 935 4.157 -4.839 0.992 1.00 0.00 H new ATOM 0 HA LEU A 935 1.964 -3.186 1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.436 -2.636 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.927 -4.092 -0.886 1.00 0.00 H new ATOM 0 HG LEU A 935 0.549 -3.123 -0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 935 0.426 -0.666 -0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 935 0.968 -1.389 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.147 -0.610 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 935 0.954 -1.752 -2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.696 -1.740 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.881 -3.270 -2.846 1.00 0.00 H new ATOM 383 N ILE A 936 1.391 -6.131 0.491 1.00 0.00 N ATOM 384 CA ILE A 936 0.368 -7.148 0.286 1.00 0.00 C ATOM 385 C ILE A 936 -0.413 -7.410 1.570 1.00 0.00 C ATOM 386 O ILE A 936 -1.599 -7.735 1.531 1.00 0.00 O ATOM 387 CB ILE A 936 0.981 -8.472 -0.208 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.740 -8.251 -1.518 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.103 -9.523 -0.389 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.738 -9.344 -1.830 1.00 0.00 C ATOM 0 H ILE A 936 2.334 -6.423 0.235 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.310 -6.764 -0.476 1.00 0.00 H new ATOM 0 HB ILE A 936 1.686 -8.831 0.542 1.00 0.00 H new ATOM 0 HG12 ILE A 936 1.023 -8.180 -2.336 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.263 -7.296 -1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.346 -10.453 -0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.603 -9.697 0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -0.830 -9.173 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 936 3.239 -9.121 -2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 936 3.477 -9.401 -1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 936 2.218 -10.299 -1.912 1.00 0.00 H new ATOM 402 N MET A 937 0.261 -7.264 2.706 1.00 0.00 N ATOM 403 CA MET A 937 -0.370 -7.482 4.002 1.00 0.00 C ATOM 404 C MET A 937 -0.891 -6.170 4.580 1.00 0.00 C ATOM 405 O MET A 937 -1.830 -6.161 5.377 1.00 0.00 O ATOM 406 CB MET A 937 0.621 -8.124 4.975 1.00 0.00 C ATOM 407 CG MET A 937 0.961 -9.565 4.633 1.00 0.00 C ATOM 408 SD MET A 937 1.830 -10.409 5.968 1.00 0.00 S ATOM 409 CE MET A 937 0.557 -10.453 7.227 1.00 0.00 C ATOM 0 H MET A 937 1.244 -6.996 2.755 1.00 0.00 H new ATOM 0 HA MET A 937 -1.214 -8.156 3.858 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.539 -7.536 4.987 1.00 0.00 H new ATOM 0 HB3 MET A 937 0.205 -8.087 5.982 1.00 0.00 H new ATOM 0 HG2 MET A 937 0.043 -10.106 4.403 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.577 -9.585 3.734 1.00 0.00 H new ATOM 0 HE1 MET A 937 0.736 -11.295 7.896 1.00 0.00 H new ATOM 0 HE2 MET A 937 0.578 -9.525 7.798 1.00 0.00 H new ATOM 0 HE3 MET A 937 -0.419 -10.566 6.754 1.00 0.00 H new ATOM 419 N HIS A 938 -0.276 -5.064 4.174 1.00 0.00 N ATOM 420 CA HIS A 938 -0.678 -3.746 4.652 1.00 0.00 C ATOM 421 C HIS A 938 -2.091 -3.407 4.186 1.00 0.00 C ATOM 422 O HIS A 938 -2.807 -2.653 4.844 1.00 0.00 O ATOM 423 CB HIS A 938 0.302 -2.681 4.161 1.00 0.00 C ATOM 424 CG HIS A 938 -0.138 -1.280 4.456 1.00 0.00 C ATOM 425 ND1 HIS A 938 -0.166 -0.751 5.729 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.568 -0.296 3.632 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.596 0.497 5.676 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.847 0.798 4.415 1.00 0.00 N ATOM 0 H HIS A 938 0.503 -5.054 3.515 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.668 -3.764 5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.274 -2.853 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.437 -2.792 3.085 1.00 0.00 H new ATOM 0 HD1 HIS A 938 0.103 -1.246 6.579 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -0.672 -0.359 2.559 1.00 0.00 H new ATOM 0 HE1 HIS A 938 -0.721 1.159 6.520 1.00 0.00 H new ATOM 436 N GLN A 939 -2.484 -3.968 3.047 1.00 0.00 N ATOM 437 CA GLN A 939 -3.810 -3.724 2.493 1.00 0.00 C ATOM 438 C GLN A 939 -4.891 -4.333 3.379 1.00 0.00 C ATOM 439 O GLN A 939 -6.036 -3.879 3.380 1.00 0.00 O ATOM 440 CB GLN A 939 -3.909 -4.299 1.079 1.00 0.00 C ATOM 441 CG GLN A 939 -3.094 -3.530 0.051 1.00 0.00 C ATOM 442 CD GLN A 939 -3.741 -2.217 -0.344 1.00 0.00 C ATOM 443 OE1 GLN A 939 -4.595 -1.693 0.372 1.00 0.00 O ATOM 444 NE2 GLN A 939 -3.337 -1.678 -1.488 1.00 0.00 N ATOM 0 H GLN A 939 -1.903 -4.595 2.490 1.00 0.00 H new ATOM 0 HA GLN A 939 -3.965 -2.646 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.575 -5.336 1.093 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -4.954 -4.305 0.771 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -2.100 -3.334 0.454 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -2.962 -4.147 -0.838 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -2.627 -2.147 -2.050 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -3.737 -0.795 -1.805 1.00 0.00 H new ATOM 453 N ARG A 940 -4.521 -5.364 4.132 1.00 0.00 N ATOM 454 CA ARG A 940 -5.460 -6.036 5.022 1.00 0.00 C ATOM 455 C ARG A 940 -6.164 -5.032 5.929 1.00 0.00 C ATOM 456 O ARG A 940 -7.390 -4.911 5.906 1.00 0.00 O ATOM 457 CB ARG A 940 -4.732 -7.082 5.869 1.00 0.00 C ATOM 458 CG ARG A 940 -5.662 -7.922 6.730 1.00 0.00 C ATOM 459 CD ARG A 940 -5.061 -9.287 7.029 1.00 0.00 C ATOM 460 NE ARG A 940 -4.260 -9.276 8.250 1.00 0.00 N ATOM 461 CZ ARG A 940 -3.764 -10.372 8.814 1.00 0.00 C ATOM 462 NH1 ARG A 940 -3.986 -11.560 8.268 1.00 0.00 N ATOM 463 NH2 ARG A 940 -3.045 -10.282 9.925 1.00 0.00 N ATOM 0 H ARG A 940 -3.578 -5.752 4.143 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.211 -6.533 4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.166 -7.741 5.210 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.011 -6.578 6.512 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -5.865 -7.400 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.617 -8.047 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -5.860 -10.022 7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -4.440 -9.601 6.190 1.00 0.00 H new ATOM 0 HE ARG A 940 -4.071 -8.378 8.694 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -4.538 -11.633 7.414 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -3.604 -12.400 8.702 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -2.872 -9.370 10.348 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -2.665 -11.125 10.356 1.00 0.00 H new ATOM 477 N THR A 941 -5.382 -4.312 6.727 1.00 0.00 N ATOM 478 CA THR A 941 -5.930 -3.320 7.643 1.00 0.00 C ATOM 479 C THR A 941 -6.727 -2.259 6.891 1.00 0.00 C ATOM 480 O THR A 941 -7.620 -1.625 7.454 1.00 0.00 O ATOM 481 CB THR A 941 -4.818 -2.630 8.455 1.00 0.00 C ATOM 482 OG1 THR A 941 -5.368 -1.554 9.224 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.727 -2.099 7.538 1.00 0.00 C ATOM 0 H THR A 941 -4.366 -4.398 6.757 1.00 0.00 H new ATOM 0 HA THR A 941 -6.592 -3.852 8.326 1.00 0.00 H new ATOM 0 HB THR A 941 -4.378 -3.368 9.126 1.00 0.00 H new ATOM 0 HG1 THR A 941 -4.655 -1.122 9.738 1.00 0.00 H new ATOM 0 HG21 THR A 941 -2.953 -1.616 8.135 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.290 -2.925 6.977 1.00 0.00 H new ATOM 0 HG23 THR A 941 -4.155 -1.375 6.845 1.00 0.00 H new ATOM 491 N HIS A 942 -6.398 -2.072 5.617 1.00 0.00 N ATOM 492 CA HIS A 942 -7.085 -1.088 4.787 1.00 0.00 C ATOM 493 C HIS A 942 -8.423 -1.631 4.295 1.00 0.00 C ATOM 494 O HIS A 942 -8.615 -1.846 3.098 1.00 0.00 O ATOM 495 CB HIS A 942 -6.211 -0.695 3.596 1.00 0.00 C ATOM 496 CG HIS A 942 -5.287 0.448 3.882 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.655 1.543 4.636 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.003 0.663 3.511 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.638 2.382 4.715 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.623 1.871 4.042 1.00 0.00 N ATOM 0 H HIS A 942 -5.661 -2.588 5.137 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.274 -0.204 5.396 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -5.622 -1.559 3.287 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -6.853 -0.431 2.756 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.570 1.683 5.065 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -3.391 0.007 2.910 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.637 3.325 5.241 1.00 0.00 H new ATOM 508 N VAL A 943 -9.345 -1.852 5.226 1.00 0.00 N ATOM 509 CA VAL A 943 -10.665 -2.371 4.887 1.00 0.00 C ATOM 510 C VAL A 943 -11.413 -1.411 3.968 1.00 0.00 C ATOM 511 O VAL A 943 -11.248 -0.195 4.057 1.00 0.00 O ATOM 512 CB VAL A 943 -11.512 -2.619 6.149 1.00 0.00 C ATOM 513 CG1 VAL A 943 -12.840 -3.265 5.783 1.00 0.00 C ATOM 514 CG2 VAL A 943 -10.747 -3.480 7.143 1.00 0.00 C ATOM 0 H VAL A 943 -9.202 -1.680 6.221 1.00 0.00 H new ATOM 0 HA VAL A 943 -10.509 -3.318 4.371 1.00 0.00 H new ATOM 0 HB VAL A 943 -11.720 -1.658 6.620 1.00 0.00 H new ATOM 0 HG11 VAL A 943 -13.425 -3.433 6.688 1.00 0.00 H new ATOM 0 HG12 VAL A 943 -13.392 -2.607 5.111 1.00 0.00 H new ATOM 0 HG13 VAL A 943 -12.657 -4.219 5.288 1.00 0.00 H new ATOM 0 HG21 VAL A 943 -11.360 -3.645 8.029 1.00 0.00 H new ATOM 0 HG22 VAL A 943 -10.506 -4.439 6.684 1.00 0.00 H new ATOM 0 HG23 VAL A 943 -9.825 -2.973 7.429 1.00 0.00 H new ATOM 524 N ASP A 944 -12.235 -1.967 3.085 1.00 0.00 N ATOM 525 CA ASP A 944 -13.011 -1.161 2.149 1.00 0.00 C ATOM 526 C ASP A 944 -14.385 -1.777 1.910 1.00 0.00 C ATOM 527 O ASP A 944 -14.498 -2.872 1.358 1.00 0.00 O ATOM 528 CB ASP A 944 -12.263 -1.021 0.822 1.00 0.00 C ATOM 529 CG ASP A 944 -11.106 -0.045 0.910 1.00 0.00 C ATOM 530 OD1 ASP A 944 -11.315 1.079 1.412 1.00 0.00 O ATOM 531 OD2 ASP A 944 -9.991 -0.406 0.476 1.00 0.00 O ATOM 0 H ASP A 944 -12.381 -2.973 2.997 1.00 0.00 H new ATOM 0 HA ASP A 944 -13.148 -0.172 2.586 1.00 0.00 H new ATOM 0 HB2 ASP A 944 -11.888 -1.997 0.515 1.00 0.00 H new ATOM 0 HB3 ASP A 944 -12.957 -0.689 0.050 1.00 0.00 H new ATOM 536 N ASP A 945 -15.427 -1.068 2.330 1.00 0.00 N ATOM 537 CA ASP A 945 -16.795 -1.546 2.162 1.00 0.00 C ATOM 538 C ASP A 945 -17.425 -0.958 0.903 1.00 0.00 C ATOM 539 O ASP A 945 -16.897 -0.015 0.314 1.00 0.00 O ATOM 540 CB ASP A 945 -17.638 -1.184 3.386 1.00 0.00 C ATOM 541 CG ASP A 945 -17.861 0.310 3.514 1.00 0.00 C ATOM 542 OD1 ASP A 945 -18.790 0.830 2.860 1.00 0.00 O ATOM 543 OD2 ASP A 945 -17.107 0.959 4.269 1.00 0.00 O ATOM 0 H ASP A 945 -15.351 -0.160 2.789 1.00 0.00 H new ATOM 0 HA ASP A 945 -16.765 -2.631 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 945 -18.602 -1.688 3.321 1.00 0.00 H new ATOM 0 HB3 ASP A 945 -17.145 -1.553 4.285 1.00 0.00 H new ATOM 548 N LYS A 946 -18.556 -1.522 0.495 1.00 0.00 N ATOM 549 CA LYS A 946 -19.259 -1.055 -0.694 1.00 0.00 C ATOM 550 C LYS A 946 -20.302 -0.002 -0.331 1.00 0.00 C ATOM 551 O LYS A 946 -21.398 -0.330 0.123 1.00 0.00 O ATOM 552 CB LYS A 946 -19.933 -2.229 -1.408 1.00 0.00 C ATOM 553 CG LYS A 946 -18.952 -3.252 -1.954 1.00 0.00 C ATOM 554 CD LYS A 946 -18.287 -2.762 -3.229 1.00 0.00 C ATOM 555 CE LYS A 946 -19.120 -3.100 -4.457 1.00 0.00 C ATOM 556 NZ LYS A 946 -20.186 -2.089 -4.699 1.00 0.00 N ATOM 0 H LYS A 946 -19.006 -2.304 0.971 1.00 0.00 H new ATOM 0 HA LYS A 946 -18.527 -0.602 -1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 946 -20.613 -2.724 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 946 -20.539 -1.845 -2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 946 -18.190 -3.464 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 946 -19.474 -4.188 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 946 -18.140 -1.683 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 946 -17.299 -3.213 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 946 -18.471 -3.160 -5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 946 -19.574 -4.083 -4.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 946 -20.336 -1.980 -5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 946 -21.071 -2.403 -4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 946 -19.897 -1.176 -4.293 1.00 0.00 H new ATOM 570 N HIS A 947 -19.953 1.265 -0.536 1.00 0.00 N ATOM 571 CA HIS A 947 -20.860 2.366 -0.232 1.00 0.00 C ATOM 572 C HIS A 947 -21.666 2.762 -1.465 1.00 0.00 C ATOM 573 O HIS A 947 -21.274 3.657 -2.214 1.00 0.00 O ATOM 574 CB HIS A 947 -20.076 3.571 0.288 1.00 0.00 C ATOM 575 CG HIS A 947 -20.947 4.694 0.760 1.00 0.00 C ATOM 576 ND1 HIS A 947 -21.150 4.980 2.093 1.00 0.00 N ATOM 577 CD2 HIS A 947 -21.669 5.606 0.067 1.00 0.00 C ATOM 578 CE1 HIS A 947 -21.960 6.018 2.201 1.00 0.00 C ATOM 579 NE2 HIS A 947 -22.289 6.417 0.986 1.00 0.00 N ATOM 0 H HIS A 947 -19.049 1.554 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 947 -21.552 2.031 0.541 1.00 0.00 H new ATOM 0 HB2 HIS A 947 -19.435 3.250 1.109 1.00 0.00 H new ATOM 0 HB3 HIS A 947 -19.422 3.937 -0.503 1.00 0.00 H new ATOM 0 HD2 HIS A 947 -21.744 5.682 -1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 947 -22.296 6.464 3.125 1.00 0.00 H new ATOM 0 HE2 HIS A 947 -22.904 7.200 0.766 1.00 0.00 H new ATOM 587 N SER A 948 -22.794 2.089 -1.670 1.00 0.00 N ATOM 588 CA SER A 948 -23.653 2.367 -2.815 1.00 0.00 C ATOM 589 C SER A 948 -25.117 2.434 -2.392 1.00 0.00 C ATOM 590 O SER A 948 -25.530 1.774 -1.440 1.00 0.00 O ATOM 591 CB SER A 948 -23.469 1.295 -3.890 1.00 0.00 C ATOM 592 OG SER A 948 -22.124 0.852 -3.944 1.00 0.00 O ATOM 0 H SER A 948 -23.134 1.347 -1.058 1.00 0.00 H new ATOM 0 HA SER A 948 -23.367 3.335 -3.226 1.00 0.00 H new ATOM 0 HB2 SER A 948 -24.125 0.450 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 948 -23.763 1.695 -4.861 1.00 0.00 H new ATOM 0 HG SER A 948 -22.033 0.166 -4.638 1.00 0.00 H new ATOM 598 N GLY A 949 -25.898 3.237 -3.108 1.00 0.00 N ATOM 599 CA GLY A 949 -27.308 3.377 -2.792 1.00 0.00 C ATOM 600 C GLY A 949 -28.024 4.318 -3.741 1.00 0.00 C ATOM 601 O GLY A 949 -28.835 3.901 -4.567 1.00 0.00 O ATOM 0 H GLY A 949 -25.580 3.793 -3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 949 -27.784 2.397 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 949 -27.414 3.745 -1.772 1.00 0.00 H new ATOM 605 N PRO A 950 -27.725 5.620 -3.626 1.00 0.00 N ATOM 606 CA PRO A 950 -28.336 6.650 -4.472 1.00 0.00 C ATOM 607 C PRO A 950 -27.863 6.568 -5.919 1.00 0.00 C ATOM 608 O PRO A 950 -28.531 7.059 -6.829 1.00 0.00 O ATOM 609 CB PRO A 950 -27.870 7.959 -3.830 1.00 0.00 C ATOM 610 CG PRO A 950 -26.602 7.607 -3.131 1.00 0.00 C ATOM 611 CD PRO A 950 -26.767 6.188 -2.663 1.00 0.00 C ATOM 0 HA PRO A 950 -29.420 6.546 -4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 950 -27.707 8.732 -4.581 1.00 0.00 H new ATOM 0 HB3 PRO A 950 -28.613 8.344 -3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 950 -25.748 7.700 -3.802 1.00 0.00 H new ATOM 0 HG3 PRO A 950 -26.421 8.277 -2.290 1.00 0.00 H new ATOM 0 HD2 PRO A 950 -25.820 5.649 -2.673 1.00 0.00 H new ATOM 0 HD3 PRO A 950 -27.148 6.143 -1.643 1.00 0.00 H new ATOM 619 N SER A 951 -26.707 5.944 -6.124 1.00 0.00 N ATOM 620 CA SER A 951 -26.143 5.801 -7.461 1.00 0.00 C ATOM 621 C SER A 951 -25.957 4.330 -7.817 1.00 0.00 C ATOM 622 O SER A 951 -25.221 3.605 -7.147 1.00 0.00 O ATOM 623 CB SER A 951 -24.803 6.534 -7.553 1.00 0.00 C ATOM 624 OG SER A 951 -24.318 6.543 -8.885 1.00 0.00 O ATOM 0 H SER A 951 -26.143 5.530 -5.382 1.00 0.00 H new ATOM 0 HA SER A 951 -26.840 6.243 -8.172 1.00 0.00 H new ATOM 0 HB2 SER A 951 -24.920 7.558 -7.198 1.00 0.00 H new ATOM 0 HB3 SER A 951 -24.075 6.051 -6.901 1.00 0.00 H new ATOM 0 HG SER A 951 -23.462 7.018 -8.918 1.00 0.00 H new ATOM 630 N SER A 952 -26.628 3.894 -8.879 1.00 0.00 N ATOM 631 CA SER A 952 -26.541 2.508 -9.323 1.00 0.00 C ATOM 632 C SER A 952 -25.331 2.304 -10.230 1.00 0.00 C ATOM 633 O SER A 952 -24.358 1.655 -9.848 1.00 0.00 O ATOM 634 CB SER A 952 -27.819 2.106 -10.061 1.00 0.00 C ATOM 635 OG SER A 952 -27.625 0.915 -10.804 1.00 0.00 O ATOM 0 H SER A 952 -27.238 4.481 -9.448 1.00 0.00 H new ATOM 0 HA SER A 952 -26.424 1.876 -8.442 1.00 0.00 H new ATOM 0 HB2 SER A 952 -28.627 1.963 -9.344 1.00 0.00 H new ATOM 0 HB3 SER A 952 -28.125 2.910 -10.730 1.00 0.00 H new ATOM 0 HG SER A 952 -28.457 0.678 -11.265 1.00 0.00 H new ATOM 641 N GLY A 953 -25.400 2.864 -11.434 1.00 0.00 N ATOM 642 CA GLY A 953 -24.305 2.732 -12.377 1.00 0.00 C ATOM 643 C GLY A 953 -23.537 4.026 -12.558 1.00 0.00 C ATOM 644 O GLY A 953 -24.150 5.093 -12.546 1.00 0.00 O ATOM 0 H GLY A 953 -26.194 3.407 -11.773 1.00 0.00 H new ATOM 0 HA2 GLY A 953 -23.624 1.954 -12.032 1.00 0.00 H new ATOM 0 HA3 GLY A 953 -24.697 2.408 -13.341 1.00 0.00 H new TER 648 GLY A 953 HETATM 649 ZN ZN A 201 -1.838 2.510 3.783 1.00 0.00 ZN