USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=17 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= -0.0507 USER MOD Single : A 912 SER OG : rot 180:sc= 0 USER MOD Single : A 913 SER OG : rot 34:sc= 0.494 USER MOD Single : A 915 THR OG1 : rot 180:sc= 0 USER MOD Single : A 918 LYS NZ :NH3+ -161:sc= -0.0182 (180deg=-0.269) USER MOD Single : A 920 CYS SG : rot 180:sc= 0 USER MOD Single : A 921 LYS NZ :NH3+ -170:sc= -0.267 (180deg=-0.364) USER MOD Single : A 923 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 LYS NZ :NH3+ -159:sc= -0.0756 (180deg=-0.418) USER MOD Single : A 930 CYS SG : rot -80:sc= 0.0163 USER MOD Single : A 932 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 933 SER OG : rot 180:sc= 0 USER MOD Single : A 934 GLN : amide:sc= -1.23 K(o=-1.2,f=-2.5!) USER MOD Single : A 937 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 939 GLN : amide:sc=-0.00449 K(o=-0.0045,f=-1.2) USER MOD Single : A 941 THR OG1 : rot 180:sc= 0 USER MOD Single : A 946 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0507) USER MOD Single : A 947 HIS : no HD1:sc= 0 X(o=0,f=-0.00079) USER MOD Single : A 948 SER OG : rot 98:sc= 0.307 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 19.290 18.553 3.718 1.00 0.00 N ATOM 2 CA GLY A 908 19.468 18.345 2.293 1.00 0.00 C ATOM 3 C GLY A 908 18.186 17.923 1.603 1.00 0.00 C ATOM 4 O GLY A 908 17.099 18.047 2.168 1.00 0.00 O ATOM 0 HA2 GLY A 908 19.836 19.265 1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 908 20.231 17.583 2.133 1.00 0.00 H new ATOM 8 N SER A 909 18.312 17.422 0.378 1.00 0.00 N ATOM 9 CA SER A 909 17.153 16.985 -0.391 1.00 0.00 C ATOM 10 C SER A 909 17.501 15.781 -1.261 1.00 0.00 C ATOM 11 O SER A 909 18.655 15.591 -1.644 1.00 0.00 O ATOM 12 CB SER A 909 16.635 18.128 -1.267 1.00 0.00 C ATOM 13 OG SER A 909 15.398 17.789 -1.869 1.00 0.00 O ATOM 0 H SER A 909 19.205 17.309 -0.103 1.00 0.00 H new ATOM 0 HA SER A 909 16.372 16.691 0.311 1.00 0.00 H new ATOM 0 HB2 SER A 909 16.515 19.027 -0.663 1.00 0.00 H new ATOM 0 HB3 SER A 909 17.368 18.359 -2.040 1.00 0.00 H new ATOM 0 HG SER A 909 15.088 18.536 -2.422 1.00 0.00 H new ATOM 19 N SER A 910 16.494 14.969 -1.567 1.00 0.00 N ATOM 20 CA SER A 910 16.693 13.780 -2.388 1.00 0.00 C ATOM 21 C SER A 910 15.434 13.454 -3.185 1.00 0.00 C ATOM 22 O SER A 910 14.320 13.549 -2.674 1.00 0.00 O ATOM 23 CB SER A 910 17.079 12.588 -1.510 1.00 0.00 C ATOM 24 OG SER A 910 18.216 12.883 -0.719 1.00 0.00 O ATOM 0 H SER A 910 15.532 15.113 -1.259 1.00 0.00 H new ATOM 0 HA SER A 910 17.503 13.983 -3.089 1.00 0.00 H new ATOM 0 HB2 SER A 910 16.242 12.322 -0.864 1.00 0.00 H new ATOM 0 HB3 SER A 910 17.284 11.721 -2.138 1.00 0.00 H new ATOM 0 HG SER A 910 18.441 12.106 -0.166 1.00 0.00 H new ATOM 30 N GLY A 911 15.622 13.067 -4.444 1.00 0.00 N ATOM 31 CA GLY A 911 14.494 12.732 -5.293 1.00 0.00 C ATOM 32 C GLY A 911 14.120 11.266 -5.208 1.00 0.00 C ATOM 33 O GLY A 911 14.594 10.547 -4.329 1.00 0.00 O ATOM 0 H GLY A 911 16.535 12.980 -4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 911 13.635 13.340 -5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 911 14.734 12.983 -6.326 1.00 0.00 H new ATOM 37 N SER A 912 13.265 10.821 -6.124 1.00 0.00 N ATOM 38 CA SER A 912 12.822 9.432 -6.145 1.00 0.00 C ATOM 39 C SER A 912 13.124 8.787 -7.494 1.00 0.00 C ATOM 40 O SER A 912 12.352 7.965 -7.989 1.00 0.00 O ATOM 41 CB SER A 912 11.323 9.347 -5.851 1.00 0.00 C ATOM 42 OG SER A 912 10.585 10.195 -6.714 1.00 0.00 O ATOM 0 H SER A 912 12.866 11.402 -6.861 1.00 0.00 H new ATOM 0 HA SER A 912 13.367 8.891 -5.372 1.00 0.00 H new ATOM 0 HB2 SER A 912 10.984 8.318 -5.970 1.00 0.00 H new ATOM 0 HB3 SER A 912 11.136 9.627 -4.814 1.00 0.00 H new ATOM 0 HG SER A 912 9.630 10.121 -6.507 1.00 0.00 H new ATOM 48 N SER A 913 14.253 9.165 -8.084 1.00 0.00 N ATOM 49 CA SER A 913 14.657 8.627 -9.378 1.00 0.00 C ATOM 50 C SER A 913 14.779 7.107 -9.320 1.00 0.00 C ATOM 51 O SER A 913 15.561 6.565 -8.540 1.00 0.00 O ATOM 52 CB SER A 913 15.988 9.240 -9.817 1.00 0.00 C ATOM 53 OG SER A 913 17.055 8.776 -9.007 1.00 0.00 O ATOM 0 H SER A 913 14.905 9.842 -7.687 1.00 0.00 H new ATOM 0 HA SER A 913 13.889 8.886 -10.107 1.00 0.00 H new ATOM 0 HB2 SER A 913 16.182 8.987 -10.859 1.00 0.00 H new ATOM 0 HB3 SER A 913 15.929 10.327 -9.758 1.00 0.00 H new ATOM 0 HG SER A 913 16.882 7.850 -8.737 1.00 0.00 H new ATOM 59 N GLY A 914 13.999 6.425 -10.153 1.00 0.00 N ATOM 60 CA GLY A 914 14.034 4.974 -10.182 1.00 0.00 C ATOM 61 C GLY A 914 13.187 4.352 -9.089 1.00 0.00 C ATOM 62 O GLY A 914 12.990 4.949 -8.030 1.00 0.00 O ATOM 0 H GLY A 914 13.344 6.851 -10.808 1.00 0.00 H new ATOM 0 HA2 GLY A 914 13.683 4.624 -11.153 1.00 0.00 H new ATOM 0 HA3 GLY A 914 15.065 4.636 -10.075 1.00 0.00 H new ATOM 66 N THR A 915 12.683 3.149 -9.346 1.00 0.00 N ATOM 67 CA THR A 915 11.850 2.447 -8.378 1.00 0.00 C ATOM 68 C THR A 915 12.617 1.308 -7.716 1.00 0.00 C ATOM 69 O THR A 915 12.087 0.213 -7.535 1.00 0.00 O ATOM 70 CB THR A 915 10.578 1.880 -9.037 1.00 0.00 C ATOM 71 OG1 THR A 915 10.921 1.173 -10.234 1.00 0.00 O ATOM 72 CG2 THR A 915 9.595 2.994 -9.364 1.00 0.00 C ATOM 0 H THR A 915 12.837 2.641 -10.217 1.00 0.00 H new ATOM 0 HA THR A 915 11.563 3.176 -7.621 1.00 0.00 H new ATOM 0 HB THR A 915 10.105 1.195 -8.333 1.00 0.00 H new ATOM 0 HG1 THR A 915 10.108 0.814 -10.646 1.00 0.00 H new ATOM 0 HG21 THR A 915 8.705 2.569 -9.828 1.00 0.00 H new ATOM 0 HG22 THR A 915 9.314 3.512 -8.447 1.00 0.00 H new ATOM 0 HG23 THR A 915 10.061 3.700 -10.051 1.00 0.00 H new ATOM 80 N GLY A 916 13.869 1.574 -7.356 1.00 0.00 N ATOM 81 CA GLY A 916 14.688 0.561 -6.718 1.00 0.00 C ATOM 82 C GLY A 916 14.679 0.675 -5.206 1.00 0.00 C ATOM 83 O GLY A 916 14.946 -0.298 -4.503 1.00 0.00 O ATOM 0 H GLY A 916 14.330 2.473 -7.495 1.00 0.00 H new ATOM 0 HA2 GLY A 916 14.329 -0.427 -7.007 1.00 0.00 H new ATOM 0 HA3 GLY A 916 15.713 0.646 -7.080 1.00 0.00 H new ATOM 87 N GLU A 917 14.371 1.868 -4.706 1.00 0.00 N ATOM 88 CA GLU A 917 14.331 2.106 -3.268 1.00 0.00 C ATOM 89 C GLU A 917 12.897 2.055 -2.748 1.00 0.00 C ATOM 90 O GLU A 917 12.592 1.328 -1.802 1.00 0.00 O ATOM 91 CB GLU A 917 14.958 3.461 -2.935 1.00 0.00 C ATOM 92 CG GLU A 917 16.477 3.442 -2.921 1.00 0.00 C ATOM 93 CD GLU A 917 17.040 2.611 -1.784 1.00 0.00 C ATOM 94 OE1 GLU A 917 16.505 2.703 -0.660 1.00 0.00 O ATOM 95 OE2 GLU A 917 18.017 1.869 -2.020 1.00 0.00 O ATOM 0 H GLU A 917 14.146 2.684 -5.275 1.00 0.00 H new ATOM 0 HA GLU A 917 14.905 1.319 -2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 917 14.619 4.198 -3.664 1.00 0.00 H new ATOM 0 HB3 GLU A 917 14.598 3.788 -1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 917 16.840 3.047 -3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 917 16.849 4.463 -2.838 1.00 0.00 H new ATOM 102 N LYS A 918 12.019 2.832 -3.374 1.00 0.00 N ATOM 103 CA LYS A 918 10.617 2.877 -2.977 1.00 0.00 C ATOM 104 C LYS A 918 9.708 2.534 -4.152 1.00 0.00 C ATOM 105 O LYS A 918 9.026 3.394 -4.712 1.00 0.00 O ATOM 106 CB LYS A 918 10.264 4.263 -2.432 1.00 0.00 C ATOM 107 CG LYS A 918 11.255 4.784 -1.405 1.00 0.00 C ATOM 108 CD LYS A 918 10.622 5.827 -0.499 1.00 0.00 C ATOM 109 CE LYS A 918 10.598 7.197 -1.159 1.00 0.00 C ATOM 110 NZ LYS A 918 11.964 7.778 -1.281 1.00 0.00 N ATOM 0 H LYS A 918 12.254 3.439 -4.159 1.00 0.00 H new ATOM 0 HA LYS A 918 10.463 2.136 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 918 10.210 4.967 -3.262 1.00 0.00 H new ATOM 0 HB3 LYS A 918 9.272 4.225 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 918 11.626 3.955 -0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 918 12.115 5.218 -1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 918 9.605 5.524 -0.249 1.00 0.00 H new ATOM 0 HD3 LYS A 918 11.177 5.883 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 918 10.148 7.116 -2.149 1.00 0.00 H new ATOM 0 HE3 LYS A 918 9.968 7.870 -0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 918 11.893 8.805 -1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 918 12.501 7.588 -0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 918 12.453 7.347 -2.091 1.00 0.00 H new ATOM 124 N PRO A 919 9.694 1.249 -4.536 1.00 0.00 N ATOM 125 CA PRO A 919 8.871 0.764 -5.648 1.00 0.00 C ATOM 126 C PRO A 919 7.382 0.782 -5.318 1.00 0.00 C ATOM 127 O PRO A 919 6.544 0.973 -6.199 1.00 0.00 O ATOM 128 CB PRO A 919 9.356 -0.674 -5.847 1.00 0.00 C ATOM 129 CG PRO A 919 9.902 -1.077 -4.521 1.00 0.00 C ATOM 130 CD PRO A 919 10.482 0.171 -3.915 1.00 0.00 C ATOM 0 HA PRO A 919 8.974 1.390 -6.534 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.540 -1.328 -6.154 1.00 0.00 H new ATOM 0 HB3 PRO A 919 10.119 -0.730 -6.623 1.00 0.00 H new ATOM 0 HG2 PRO A 919 9.119 -1.491 -3.886 1.00 0.00 H new ATOM 0 HG3 PRO A 919 10.664 -1.848 -4.631 1.00 0.00 H new ATOM 0 HD2 PRO A 919 10.383 0.174 -2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.544 0.270 -4.138 1.00 0.00 H new ATOM 138 N CYS A 920 7.061 0.584 -4.044 1.00 0.00 N ATOM 139 CA CYS A 920 5.673 0.578 -3.598 1.00 0.00 C ATOM 140 C CYS A 920 5.426 1.681 -2.573 1.00 0.00 C ATOM 141 O CYS A 920 6.242 1.907 -1.680 1.00 0.00 O ATOM 142 CB CYS A 920 5.314 -0.782 -2.997 1.00 0.00 C ATOM 143 SG CYS A 920 5.091 -2.094 -4.221 1.00 0.00 S ATOM 0 H CYS A 920 7.743 0.426 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 920 5.038 0.763 -4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 920 6.099 -1.078 -2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 920 4.396 -0.680 -2.418 1.00 0.00 H new ATOM 0 HG CYS A 920 4.792 -3.205 -3.616 1.00 0.00 H new ATOM 149 N LYS A 921 4.296 2.366 -2.710 1.00 0.00 N ATOM 150 CA LYS A 921 3.940 3.447 -1.798 1.00 0.00 C ATOM 151 C LYS A 921 2.426 3.555 -1.646 1.00 0.00 C ATOM 152 O LYS A 921 1.729 3.988 -2.565 1.00 0.00 O ATOM 153 CB LYS A 921 4.509 4.775 -2.301 1.00 0.00 C ATOM 154 CG LYS A 921 4.025 5.981 -1.515 1.00 0.00 C ATOM 155 CD LYS A 921 4.725 7.254 -1.960 1.00 0.00 C ATOM 156 CE LYS A 921 6.032 7.463 -1.211 1.00 0.00 C ATOM 157 NZ LYS A 921 5.802 7.876 0.201 1.00 0.00 N ATOM 0 H LYS A 921 3.610 2.192 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 921 4.370 3.221 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.597 4.735 -2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 921 4.239 4.903 -3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 921 2.948 6.092 -1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 921 4.203 5.819 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 921 4.922 7.207 -3.031 1.00 0.00 H new ATOM 0 HD3 LYS A 921 4.069 8.108 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 921 6.613 6.541 -1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 921 6.625 8.223 -1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 6.703 8.171 0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 5.131 8.670 0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 5.411 7.075 0.738 1.00 0.00 H new ATOM 171 N CYS A 922 1.923 3.160 -0.481 1.00 0.00 N ATOM 172 CA CYS A 922 0.492 3.214 -0.209 1.00 0.00 C ATOM 173 C CYS A 922 -0.040 4.635 -0.372 1.00 0.00 C ATOM 174 O CYS A 922 0.503 5.583 0.197 1.00 0.00 O ATOM 175 CB CYS A 922 0.202 2.708 1.206 1.00 0.00 C ATOM 176 SG CYS A 922 -1.548 2.301 1.506 1.00 0.00 S ATOM 0 H CYS A 922 2.485 2.799 0.290 1.00 0.00 H new ATOM 0 HA CYS A 922 -0.014 2.571 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.808 1.822 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.516 3.467 1.923 1.00 0.00 H new ATOM 181 N THR A 923 -1.107 4.775 -1.152 1.00 0.00 N ATOM 182 CA THR A 923 -1.713 6.079 -1.391 1.00 0.00 C ATOM 183 C THR A 923 -2.883 6.324 -0.445 1.00 0.00 C ATOM 184 O THR A 923 -3.193 7.466 -0.110 1.00 0.00 O ATOM 185 CB THR A 923 -2.206 6.211 -2.844 1.00 0.00 C ATOM 186 OG1 THR A 923 -3.234 5.248 -3.102 1.00 0.00 O ATOM 187 CG2 THR A 923 -1.061 6.013 -3.825 1.00 0.00 C ATOM 0 H THR A 923 -1.570 4.001 -1.629 1.00 0.00 H new ATOM 0 HA THR A 923 -0.940 6.825 -1.208 1.00 0.00 H new ATOM 0 HB THR A 923 -2.608 7.215 -2.978 1.00 0.00 H new ATOM 0 HG1 THR A 923 -3.543 5.340 -4.027 1.00 0.00 H new ATOM 0 HG21 THR A 923 -1.434 6.111 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 923 -0.294 6.766 -3.646 1.00 0.00 H new ATOM 0 HG23 THR A 923 -0.633 5.020 -3.689 1.00 0.00 H new ATOM 195 N GLU A 924 -3.528 5.243 -0.017 1.00 0.00 N ATOM 196 CA GLU A 924 -4.664 5.342 0.891 1.00 0.00 C ATOM 197 C GLU A 924 -4.300 6.151 2.133 1.00 0.00 C ATOM 198 O GLU A 924 -5.093 6.959 2.617 1.00 0.00 O ATOM 199 CB GLU A 924 -5.142 3.947 1.300 1.00 0.00 C ATOM 200 CG GLU A 924 -6.545 3.931 1.884 1.00 0.00 C ATOM 201 CD GLU A 924 -7.611 4.232 0.849 1.00 0.00 C ATOM 202 OE1 GLU A 924 -7.278 4.260 -0.354 1.00 0.00 O ATOM 203 OE2 GLU A 924 -8.778 4.439 1.241 1.00 0.00 O ATOM 0 H GLU A 924 -3.283 4.290 -0.284 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.470 5.856 0.367 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -5.113 3.292 0.429 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -4.448 3.535 2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -6.739 2.954 2.327 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -6.608 4.664 2.689 1.00 0.00 H new ATOM 210 N CYS A 925 -3.093 5.928 2.644 1.00 0.00 N ATOM 211 CA CYS A 925 -2.622 6.633 3.829 1.00 0.00 C ATOM 212 C CYS A 925 -1.413 7.504 3.499 1.00 0.00 C ATOM 213 O CYS A 925 -1.188 8.537 4.129 1.00 0.00 O ATOM 214 CB CYS A 925 -2.259 5.636 4.931 1.00 0.00 C ATOM 215 SG CYS A 925 -1.037 4.383 4.428 1.00 0.00 S ATOM 0 H CYS A 925 -2.424 5.264 2.255 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.427 7.277 4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.869 6.185 5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.166 5.131 5.262 1.00 0.00 H new ATOM 220 N GLY A 926 -0.639 7.080 2.505 1.00 0.00 N ATOM 221 CA GLY A 926 0.537 7.833 2.107 1.00 0.00 C ATOM 222 C GLY A 926 1.807 7.299 2.738 1.00 0.00 C ATOM 223 O GLY A 926 2.781 8.033 2.908 1.00 0.00 O ATOM 0 H GLY A 926 -0.805 6.229 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.634 7.803 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.407 8.878 2.387 1.00 0.00 H new ATOM 227 N LYS A 927 1.799 6.017 3.089 1.00 0.00 N ATOM 228 CA LYS A 927 2.959 5.385 3.706 1.00 0.00 C ATOM 229 C LYS A 927 3.892 4.809 2.646 1.00 0.00 C ATOM 230 O LYS A 927 3.450 4.392 1.576 1.00 0.00 O ATOM 231 CB LYS A 927 2.512 4.278 4.663 1.00 0.00 C ATOM 232 CG LYS A 927 3.578 3.876 5.668 1.00 0.00 C ATOM 233 CD LYS A 927 2.977 3.149 6.859 1.00 0.00 C ATOM 234 CE LYS A 927 2.304 4.116 7.821 1.00 0.00 C ATOM 235 NZ LYS A 927 3.285 5.039 8.456 1.00 0.00 N ATOM 0 H LYS A 927 1.001 5.395 2.956 1.00 0.00 H new ATOM 0 HA LYS A 927 3.501 6.146 4.267 1.00 0.00 H new ATOM 0 HB2 LYS A 927 1.624 4.611 5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 927 2.223 3.402 4.082 1.00 0.00 H new ATOM 0 HG2 LYS A 927 4.313 3.234 5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.108 4.764 6.012 1.00 0.00 H new ATOM 0 HD2 LYS A 927 2.250 2.416 6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 927 3.758 2.598 7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 927 1.553 4.697 7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 927 1.781 3.554 8.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 2.881 5.424 9.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 4.159 4.519 8.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 3.501 5.819 7.803 1.00 0.00 H new ATOM 249 N ALA A 928 5.185 4.787 2.952 1.00 0.00 N ATOM 250 CA ALA A 928 6.180 4.258 2.027 1.00 0.00 C ATOM 251 C ALA A 928 6.604 2.848 2.423 1.00 0.00 C ATOM 252 O ALA A 928 6.823 2.562 3.600 1.00 0.00 O ATOM 253 CB ALA A 928 7.391 5.179 1.971 1.00 0.00 C ATOM 0 H ALA A 928 5.568 5.129 3.833 1.00 0.00 H new ATOM 0 HA ALA A 928 5.728 4.208 1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 928 8.126 4.772 1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 928 7.081 6.168 1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.834 5.258 2.964 1.00 0.00 H new ATOM 259 N PHE A 929 6.716 1.969 1.433 1.00 0.00 N ATOM 260 CA PHE A 929 7.112 0.587 1.678 1.00 0.00 C ATOM 261 C PHE A 929 8.064 0.093 0.593 1.00 0.00 C ATOM 262 O PHE A 929 7.673 -0.072 -0.563 1.00 0.00 O ATOM 263 CB PHE A 929 5.878 -0.316 1.739 1.00 0.00 C ATOM 264 CG PHE A 929 5.080 -0.157 3.002 1.00 0.00 C ATOM 265 CD1 PHE A 929 5.566 -0.635 4.209 1.00 0.00 C ATOM 266 CD2 PHE A 929 3.845 0.471 2.983 1.00 0.00 C ATOM 267 CE1 PHE A 929 4.835 -0.491 5.373 1.00 0.00 C ATOM 268 CE2 PHE A 929 3.110 0.619 4.144 1.00 0.00 C ATOM 269 CZ PHE A 929 3.605 0.137 5.340 1.00 0.00 C ATOM 0 H PHE A 929 6.538 2.189 0.453 1.00 0.00 H new ATOM 0 HA PHE A 929 7.630 0.548 2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.237 -0.100 0.884 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.193 -1.355 1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 929 6.527 -1.126 4.240 1.00 0.00 H new ATOM 0 HD2 PHE A 929 3.452 0.849 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 929 5.225 -0.869 6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 929 2.149 1.111 4.116 1.00 0.00 H new ATOM 0 HZ PHE A 929 3.031 0.251 6.248 1.00 0.00 H new ATOM 279 N CYS A 930 9.314 -0.142 0.975 1.00 0.00 N ATOM 280 CA CYS A 930 10.324 -0.616 0.035 1.00 0.00 C ATOM 281 C CYS A 930 10.037 -2.052 -0.393 1.00 0.00 C ATOM 282 O CYS A 930 10.407 -2.468 -1.490 1.00 0.00 O ATOM 283 CB CYS A 930 11.716 -0.527 0.662 1.00 0.00 C ATOM 284 SG CYS A 930 12.084 1.074 1.418 1.00 0.00 S ATOM 0 H CYS A 930 9.653 -0.012 1.928 1.00 0.00 H new ATOM 0 HA CYS A 930 10.290 0.021 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.812 -1.305 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 930 12.462 -0.735 -0.105 1.00 0.00 H new ATOM 0 HG CYS A 930 12.436 1.919 0.495 1.00 0.00 H new ATOM 290 N TRP A 931 9.377 -2.803 0.481 1.00 0.00 N ATOM 291 CA TRP A 931 9.041 -4.193 0.194 1.00 0.00 C ATOM 292 C TRP A 931 7.644 -4.303 -0.407 1.00 0.00 C ATOM 293 O TRP A 931 6.741 -3.548 -0.047 1.00 0.00 O ATOM 294 CB TRP A 931 9.129 -5.034 1.468 1.00 0.00 C ATOM 295 CG TRP A 931 10.536 -5.361 1.868 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.345 -4.632 2.692 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.300 -6.501 1.459 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.565 -5.250 2.821 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.563 -6.399 2.075 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.039 -7.599 0.635 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.560 -7.352 1.890 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.031 -8.545 0.452 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.278 -8.417 1.078 1.00 0.00 C ATOM 0 H TRP A 931 9.064 -2.473 1.394 1.00 0.00 H new ATOM 0 HA TRP A 931 9.760 -4.571 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.642 -4.498 2.283 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.576 -5.962 1.321 1.00 0.00 H new ATOM 0 HD1 TRP A 931 11.066 -3.705 3.172 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.346 -4.909 3.381 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.080 -7.707 0.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.522 -7.255 2.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 11.841 -9.397 -0.184 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.032 -9.174 0.917 1.00 0.00 H new ATOM 314 N LYS A 932 7.473 -5.248 -1.325 1.00 0.00 N ATOM 315 CA LYS A 932 6.185 -5.459 -1.976 1.00 0.00 C ATOM 316 C LYS A 932 5.319 -6.422 -1.170 1.00 0.00 C ATOM 317 O LYS A 932 4.091 -6.379 -1.245 1.00 0.00 O ATOM 318 CB LYS A 932 6.389 -6.002 -3.392 1.00 0.00 C ATOM 319 CG LYS A 932 7.017 -7.384 -3.429 1.00 0.00 C ATOM 320 CD LYS A 932 5.963 -8.477 -3.402 1.00 0.00 C ATOM 321 CE LYS A 932 6.448 -9.737 -4.103 1.00 0.00 C ATOM 322 NZ LYS A 932 6.347 -9.621 -5.584 1.00 0.00 N ATOM 0 H LYS A 932 8.211 -5.880 -1.635 1.00 0.00 H new ATOM 0 HA LYS A 932 5.673 -4.498 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 932 5.426 -6.036 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 932 7.020 -5.310 -3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 932 7.624 -7.485 -4.329 1.00 0.00 H new ATOM 0 HG3 LYS A 932 7.687 -7.503 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 932 5.706 -8.710 -2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 932 5.053 -8.119 -3.884 1.00 0.00 H new ATOM 0 HE2 LYS A 932 7.483 -9.932 -3.824 1.00 0.00 H new ATOM 0 HE3 LYS A 932 5.860 -10.590 -3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 6.687 -10.499 -6.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 5.355 -9.460 -5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 6.928 -8.823 -5.910 1.00 0.00 H new ATOM 336 N SER A 933 5.967 -7.289 -0.399 1.00 0.00 N ATOM 337 CA SER A 933 5.256 -8.264 0.419 1.00 0.00 C ATOM 338 C SER A 933 4.661 -7.603 1.659 1.00 0.00 C ATOM 339 O SER A 933 3.617 -8.023 2.158 1.00 0.00 O ATOM 340 CB SER A 933 6.197 -9.397 0.833 1.00 0.00 C ATOM 341 OG SER A 933 6.360 -10.334 -0.217 1.00 0.00 O ATOM 0 H SER A 933 6.983 -7.336 -0.324 1.00 0.00 H new ATOM 0 HA SER A 933 4.442 -8.677 -0.177 1.00 0.00 H new ATOM 0 HB2 SER A 933 7.167 -8.985 1.111 1.00 0.00 H new ATOM 0 HB3 SER A 933 5.800 -9.900 1.715 1.00 0.00 H new ATOM 0 HG SER A 933 6.967 -11.047 0.072 1.00 0.00 H new ATOM 347 N GLN A 934 5.334 -6.567 2.150 1.00 0.00 N ATOM 348 CA GLN A 934 4.873 -5.848 3.332 1.00 0.00 C ATOM 349 C GLN A 934 3.568 -5.113 3.047 1.00 0.00 C ATOM 350 O GLN A 934 2.760 -4.887 3.949 1.00 0.00 O ATOM 351 CB GLN A 934 5.940 -4.857 3.800 1.00 0.00 C ATOM 352 CG GLN A 934 6.961 -5.464 4.748 1.00 0.00 C ATOM 353 CD GLN A 934 7.418 -6.842 4.310 1.00 0.00 C ATOM 354 OE1 GLN A 934 8.411 -6.980 3.595 1.00 0.00 O ATOM 355 NE2 GLN A 934 6.694 -7.870 4.737 1.00 0.00 N ATOM 0 H GLN A 934 6.200 -6.207 1.748 1.00 0.00 H new ATOM 0 HA GLN A 934 4.693 -6.576 4.123 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.459 -4.456 2.929 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.452 -4.017 4.295 1.00 0.00 H new ATOM 0 HG2 GLN A 934 7.825 -4.803 4.816 1.00 0.00 H new ATOM 0 HG3 GLN A 934 6.530 -5.529 5.747 1.00 0.00 H new ATOM 0 HE21 GLN A 934 5.879 -7.709 5.328 1.00 0.00 H new ATOM 0 HE22 GLN A 934 6.953 -8.821 4.474 1.00 0.00 H new ATOM 364 N LEU A 935 3.368 -4.740 1.787 1.00 0.00 N ATOM 365 CA LEU A 935 2.160 -4.029 1.383 1.00 0.00 C ATOM 366 C LEU A 935 0.961 -4.972 1.341 1.00 0.00 C ATOM 367 O LEU A 935 -0.166 -4.572 1.636 1.00 0.00 O ATOM 368 CB LEU A 935 2.361 -3.380 0.012 1.00 0.00 C ATOM 369 CG LEU A 935 1.290 -2.378 -0.420 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.455 -1.065 0.328 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.350 -2.149 -1.923 1.00 0.00 C ATOM 0 H LEU A 935 4.026 -4.918 1.029 1.00 0.00 H new ATOM 0 HA LEU A 935 1.962 -3.252 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.326 -2.873 0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.414 -4.170 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 935 0.312 -2.792 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 935 0.684 -0.364 0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 935 1.361 -1.242 1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.438 -0.646 0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 935 0.581 -1.433 -2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.331 -1.757 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.182 -3.093 -2.442 1.00 0.00 H new ATOM 383 N ILE A 936 1.212 -6.224 0.974 1.00 0.00 N ATOM 384 CA ILE A 936 0.155 -7.223 0.897 1.00 0.00 C ATOM 385 C ILE A 936 -0.630 -7.295 2.203 1.00 0.00 C ATOM 386 O ILE A 936 -1.848 -7.471 2.197 1.00 0.00 O ATOM 387 CB ILE A 936 0.721 -8.619 0.574 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.493 -8.587 -0.746 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.401 -9.645 0.514 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.236 -9.870 -1.043 1.00 0.00 C ATOM 0 H ILE A 936 2.139 -6.570 0.725 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.511 -6.915 0.091 1.00 0.00 H new ATOM 0 HB ILE A 936 1.409 -8.909 1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 936 0.797 -8.383 -1.560 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.205 -7.762 -0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.015 -10.626 0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.911 -9.683 1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -1.112 -9.362 -0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 936 2.760 -9.775 -1.994 1.00 0.00 H new ATOM 0 HD12 ILE A 936 2.957 -10.065 -0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.527 -10.696 -1.101 1.00 0.00 H new ATOM 402 N MET A 937 0.076 -7.156 3.320 1.00 0.00 N ATOM 403 CA MET A 937 -0.555 -7.202 4.633 1.00 0.00 C ATOM 404 C MET A 937 -1.034 -5.816 5.055 1.00 0.00 C ATOM 405 O MET A 937 -2.008 -5.684 5.797 1.00 0.00 O ATOM 406 CB MET A 937 0.421 -7.756 5.673 1.00 0.00 C ATOM 407 CG MET A 937 0.843 -9.191 5.406 1.00 0.00 C ATOM 408 SD MET A 937 2.379 -9.630 6.242 1.00 0.00 S ATOM 409 CE MET A 937 1.904 -11.160 7.042 1.00 0.00 C ATOM 0 H MET A 937 1.085 -7.011 3.342 1.00 0.00 H new ATOM 0 HA MET A 937 -1.420 -7.862 4.570 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.309 -7.124 5.699 1.00 0.00 H new ATOM 0 HB3 MET A 937 -0.040 -7.699 6.659 1.00 0.00 H new ATOM 0 HG2 MET A 937 0.051 -9.865 5.732 1.00 0.00 H new ATOM 0 HG3 MET A 937 0.964 -9.336 4.333 1.00 0.00 H new ATOM 0 HE1 MET A 937 2.751 -11.556 7.601 1.00 0.00 H new ATOM 0 HE2 MET A 937 1.075 -10.972 7.724 1.00 0.00 H new ATOM 0 HE3 MET A 937 1.596 -11.884 6.288 1.00 0.00 H new ATOM 419 N HIS A 938 -0.343 -4.786 4.578 1.00 0.00 N ATOM 420 CA HIS A 938 -0.698 -3.410 4.906 1.00 0.00 C ATOM 421 C HIS A 938 -2.062 -3.047 4.324 1.00 0.00 C ATOM 422 O HIS A 938 -2.760 -2.182 4.851 1.00 0.00 O ATOM 423 CB HIS A 938 0.366 -2.447 4.380 1.00 0.00 C ATOM 424 CG HIS A 938 0.058 -1.006 4.652 1.00 0.00 C ATOM 425 ND1 HIS A 938 0.427 -0.365 5.816 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.586 -0.082 3.902 1.00 0.00 C ATOM 427 CE1 HIS A 938 0.021 0.891 5.771 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.596 1.089 4.620 1.00 0.00 N ATOM 0 H HIS A 938 0.466 -4.878 3.963 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.751 -3.324 5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.326 -2.697 4.833 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.474 -2.590 3.305 1.00 0.00 H new ATOM 0 HD1 HIS A 938 0.934 -0.794 6.590 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -1.013 -0.236 2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 938 0.168 1.631 6.544 1.00 0.00 H new ATOM 436 N GLN A 939 -2.432 -3.714 3.236 1.00 0.00 N ATOM 437 CA GLN A 939 -3.710 -3.460 2.583 1.00 0.00 C ATOM 438 C GLN A 939 -4.854 -4.114 3.352 1.00 0.00 C ATOM 439 O GLN A 939 -5.988 -3.637 3.321 1.00 0.00 O ATOM 440 CB GLN A 939 -3.684 -3.981 1.145 1.00 0.00 C ATOM 441 CG GLN A 939 -2.724 -3.224 0.241 1.00 0.00 C ATOM 442 CD GLN A 939 -3.274 -1.884 -0.204 1.00 0.00 C ATOM 443 OE1 GLN A 939 -4.397 -1.515 0.141 1.00 0.00 O ATOM 444 NE2 GLN A 939 -2.484 -1.147 -0.976 1.00 0.00 N ATOM 0 H GLN A 939 -1.865 -4.434 2.788 1.00 0.00 H new ATOM 0 HA GLN A 939 -3.874 -2.383 2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.407 -5.035 1.154 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -4.689 -3.919 0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -1.782 -3.069 0.767 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -2.503 -3.831 -0.637 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -1.560 -1.492 -1.238 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -2.801 -0.236 -1.307 1.00 0.00 H new ATOM 453 N ARG A 940 -4.547 -5.208 4.041 1.00 0.00 N ATOM 454 CA ARG A 940 -5.550 -5.928 4.817 1.00 0.00 C ATOM 455 C ARG A 940 -6.289 -4.983 5.760 1.00 0.00 C ATOM 456 O ARG A 940 -7.517 -4.891 5.728 1.00 0.00 O ATOM 457 CB ARG A 940 -4.894 -7.055 5.618 1.00 0.00 C ATOM 458 CG ARG A 940 -5.870 -8.127 6.074 1.00 0.00 C ATOM 459 CD ARG A 940 -6.110 -9.161 4.985 1.00 0.00 C ATOM 460 NE ARG A 940 -5.157 -10.265 5.059 1.00 0.00 N ATOM 461 CZ ARG A 940 -5.180 -11.193 6.009 1.00 0.00 C ATOM 462 NH1 ARG A 940 -6.103 -11.150 6.960 1.00 0.00 N ATOM 463 NH2 ARG A 940 -4.279 -12.167 6.009 1.00 0.00 N ATOM 0 H ARG A 940 -3.613 -5.615 4.078 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.271 -6.358 4.122 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.118 -7.518 5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.401 -6.629 6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -5.481 -8.619 6.965 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.817 -7.664 6.353 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -7.124 -9.551 5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -6.036 -8.683 4.008 1.00 0.00 H new ATOM 0 HE ARG A 940 -4.434 -10.327 4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -6.798 -10.403 6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -6.118 -11.864 7.688 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -3.568 -12.204 5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -4.298 -12.879 6.739 1.00 0.00 H new ATOM 477 N THR A 941 -5.533 -4.282 6.600 1.00 0.00 N ATOM 478 CA THR A 941 -6.116 -3.346 7.553 1.00 0.00 C ATOM 479 C THR A 941 -6.904 -2.254 6.839 1.00 0.00 C ATOM 480 O THR A 941 -7.843 -1.686 7.397 1.00 0.00 O ATOM 481 CB THR A 941 -5.033 -2.692 8.431 1.00 0.00 C ATOM 482 OG1 THR A 941 -5.605 -1.631 9.205 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.899 -2.147 7.576 1.00 0.00 C ATOM 0 H THR A 941 -4.516 -4.345 6.639 1.00 0.00 H new ATOM 0 HA THR A 941 -6.791 -3.920 8.188 1.00 0.00 H new ATOM 0 HB THR A 941 -4.630 -3.453 9.099 1.00 0.00 H new ATOM 0 HG1 THR A 941 -4.910 -1.221 9.762 1.00 0.00 H new ATOM 0 HG21 THR A 941 -3.146 -1.690 8.218 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.447 -2.961 7.010 1.00 0.00 H new ATOM 0 HG23 THR A 941 -4.290 -1.399 6.887 1.00 0.00 H new ATOM 491 N HIS A 942 -6.516 -1.964 5.601 1.00 0.00 N ATOM 492 CA HIS A 942 -7.188 -0.940 4.809 1.00 0.00 C ATOM 493 C HIS A 942 -8.496 -1.471 4.231 1.00 0.00 C ATOM 494 O HIS A 942 -8.559 -1.855 3.063 1.00 0.00 O ATOM 495 CB HIS A 942 -6.276 -0.457 3.681 1.00 0.00 C ATOM 496 CG HIS A 942 -5.315 0.611 4.102 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.717 1.813 4.646 1.00 0.00 N ATOM 498 CD2 HIS A 942 -3.963 0.653 4.059 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.654 2.549 4.917 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.577 1.867 4.571 1.00 0.00 N ATOM 0 H HIS A 942 -5.740 -2.424 5.125 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.417 -0.100 5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -5.715 -1.306 3.291 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -6.891 -0.079 2.864 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.684 2.090 4.813 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -3.309 -0.124 3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.664 3.539 5.348 1.00 0.00 H new ATOM 508 N VAL A 943 -9.538 -1.491 5.056 1.00 0.00 N ATOM 509 CA VAL A 943 -10.845 -1.975 4.627 1.00 0.00 C ATOM 510 C VAL A 943 -11.317 -1.244 3.374 1.00 0.00 C ATOM 511 O VAL A 943 -10.947 -0.094 3.137 1.00 0.00 O ATOM 512 CB VAL A 943 -11.899 -1.803 5.736 1.00 0.00 C ATOM 513 CG1 VAL A 943 -11.492 -2.573 6.983 1.00 0.00 C ATOM 514 CG2 VAL A 943 -12.104 -0.329 6.052 1.00 0.00 C ATOM 0 H VAL A 943 -9.502 -1.177 6.026 1.00 0.00 H new ATOM 0 HA VAL A 943 -10.733 -3.036 4.405 1.00 0.00 H new ATOM 0 HB VAL A 943 -12.846 -2.209 5.380 1.00 0.00 H new ATOM 0 HG11 VAL A 943 -12.249 -2.440 7.756 1.00 0.00 H new ATOM 0 HG12 VAL A 943 -11.401 -3.632 6.743 1.00 0.00 H new ATOM 0 HG13 VAL A 943 -10.534 -2.199 7.345 1.00 0.00 H new ATOM 0 HG21 VAL A 943 -12.852 -0.226 6.838 1.00 0.00 H new ATOM 0 HG22 VAL A 943 -11.163 0.105 6.388 1.00 0.00 H new ATOM 0 HG23 VAL A 943 -12.444 0.191 5.157 1.00 0.00 H new ATOM 524 N ASP A 944 -12.136 -1.919 2.576 1.00 0.00 N ATOM 525 CA ASP A 944 -12.661 -1.334 1.348 1.00 0.00 C ATOM 526 C ASP A 944 -13.645 -0.210 1.658 1.00 0.00 C ATOM 527 O ASP A 944 -14.801 -0.461 1.999 1.00 0.00 O ATOM 528 CB ASP A 944 -13.345 -2.407 0.498 1.00 0.00 C ATOM 529 CG ASP A 944 -13.653 -1.924 -0.905 1.00 0.00 C ATOM 530 OD1 ASP A 944 -13.545 -0.704 -1.151 1.00 0.00 O ATOM 531 OD2 ASP A 944 -14.003 -2.766 -1.758 1.00 0.00 O ATOM 0 H ASP A 944 -12.451 -2.872 2.757 1.00 0.00 H new ATOM 0 HA ASP A 944 -11.824 -0.916 0.788 1.00 0.00 H new ATOM 0 HB2 ASP A 944 -12.704 -3.287 0.444 1.00 0.00 H new ATOM 0 HB3 ASP A 944 -14.270 -2.716 0.984 1.00 0.00 H new ATOM 536 N ASP A 945 -13.177 1.027 1.540 1.00 0.00 N ATOM 537 CA ASP A 945 -14.016 2.190 1.808 1.00 0.00 C ATOM 538 C ASP A 945 -14.989 2.435 0.659 1.00 0.00 C ATOM 539 O ASP A 945 -14.947 1.747 -0.362 1.00 0.00 O ATOM 540 CB ASP A 945 -13.149 3.430 2.032 1.00 0.00 C ATOM 541 CG ASP A 945 -12.284 3.316 3.272 1.00 0.00 C ATOM 542 OD1 ASP A 945 -12.812 3.523 4.385 1.00 0.00 O ATOM 543 OD2 ASP A 945 -11.080 3.019 3.130 1.00 0.00 O ATOM 0 H ASP A 945 -12.222 1.251 1.261 1.00 0.00 H new ATOM 0 HA ASP A 945 -14.592 1.991 2.712 1.00 0.00 H new ATOM 0 HB2 ASP A 945 -12.512 3.586 1.161 1.00 0.00 H new ATOM 0 HB3 ASP A 945 -13.790 4.307 2.119 1.00 0.00 H new ATOM 548 N LYS A 946 -15.865 3.419 0.832 1.00 0.00 N ATOM 549 CA LYS A 946 -16.849 3.756 -0.190 1.00 0.00 C ATOM 550 C LYS A 946 -16.179 4.400 -1.399 1.00 0.00 C ATOM 551 O LYS A 946 -16.277 3.896 -2.518 1.00 0.00 O ATOM 552 CB LYS A 946 -17.907 4.701 0.384 1.00 0.00 C ATOM 553 CG LYS A 946 -19.103 4.902 -0.531 1.00 0.00 C ATOM 554 CD LYS A 946 -18.871 6.042 -1.508 1.00 0.00 C ATOM 555 CE LYS A 946 -20.150 6.413 -2.245 1.00 0.00 C ATOM 556 NZ LYS A 946 -20.711 5.258 -2.998 1.00 0.00 N ATOM 0 H LYS A 946 -15.914 3.997 1.671 1.00 0.00 H new ATOM 0 HA LYS A 946 -17.331 2.833 -0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 946 -18.253 4.308 1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 946 -17.447 5.669 0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 946 -19.299 3.983 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 946 -19.990 5.109 0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 946 -18.494 6.912 -0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 946 -18.105 5.755 -2.228 1.00 0.00 H new ATOM 0 HE2 LYS A 946 -20.889 6.774 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 946 -19.947 7.232 -2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 946 -21.501 5.582 -3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 946 -19.971 4.844 -3.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 946 -21.054 4.540 -2.328 1.00 0.00 H new ATOM 570 N HIS A 947 -15.496 5.517 -1.167 1.00 0.00 N ATOM 571 CA HIS A 947 -14.808 6.229 -2.238 1.00 0.00 C ATOM 572 C HIS A 947 -13.751 5.342 -2.888 1.00 0.00 C ATOM 573 O HIS A 947 -13.896 4.929 -4.039 1.00 0.00 O ATOM 574 CB HIS A 947 -14.158 7.503 -1.696 1.00 0.00 C ATOM 575 CG HIS A 947 -15.131 8.615 -1.453 1.00 0.00 C ATOM 576 ND1 HIS A 947 -16.011 8.627 -0.392 1.00 0.00 N ATOM 577 CD2 HIS A 947 -15.359 9.758 -2.142 1.00 0.00 C ATOM 578 CE1 HIS A 947 -16.739 9.729 -0.438 1.00 0.00 C ATOM 579 NE2 HIS A 947 -16.363 10.433 -1.490 1.00 0.00 N ATOM 0 H HIS A 947 -15.404 5.948 -0.247 1.00 0.00 H new ATOM 0 HA HIS A 947 -15.545 6.499 -2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 947 -13.644 7.270 -0.763 1.00 0.00 H new ATOM 0 HB3 HIS A 947 -13.400 7.843 -2.401 1.00 0.00 H new ATOM 0 HD2 HIS A 947 -14.847 10.079 -3.037 1.00 0.00 H new ATOM 0 HE1 HIS A 947 -17.510 10.007 0.265 1.00 0.00 H new ATOM 0 HE2 HIS A 947 -16.754 11.332 -1.773 1.00 0.00 H new ATOM 587 N SER A 948 -12.688 5.053 -2.144 1.00 0.00 N ATOM 588 CA SER A 948 -11.605 4.219 -2.651 1.00 0.00 C ATOM 589 C SER A 948 -11.001 4.821 -3.916 1.00 0.00 C ATOM 590 O SER A 948 -10.567 4.101 -4.814 1.00 0.00 O ATOM 591 CB SER A 948 -12.113 2.805 -2.938 1.00 0.00 C ATOM 592 OG SER A 948 -12.252 2.060 -1.741 1.00 0.00 O ATOM 0 H SER A 948 -12.554 5.384 -1.189 1.00 0.00 H new ATOM 0 HA SER A 948 -10.829 4.171 -1.887 1.00 0.00 H new ATOM 0 HB2 SER A 948 -13.073 2.857 -3.451 1.00 0.00 H new ATOM 0 HB3 SER A 948 -11.421 2.296 -3.609 1.00 0.00 H new ATOM 0 HG SER A 948 -13.188 2.077 -1.452 1.00 0.00 H new ATOM 598 N GLY A 949 -10.977 6.149 -3.978 1.00 0.00 N ATOM 599 CA GLY A 949 -10.424 6.827 -5.136 1.00 0.00 C ATOM 600 C GLY A 949 -11.293 6.670 -6.369 1.00 0.00 C ATOM 601 O GLY A 949 -10.925 5.998 -7.332 1.00 0.00 O ATOM 0 H GLY A 949 -11.330 6.767 -3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 949 -10.306 7.887 -4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 949 -9.429 6.433 -5.344 1.00 0.00 H new ATOM 605 N PRO A 950 -12.476 7.301 -6.348 1.00 0.00 N ATOM 606 CA PRO A 950 -13.424 7.242 -7.464 1.00 0.00 C ATOM 607 C PRO A 950 -12.928 8.006 -8.687 1.00 0.00 C ATOM 608 O PRO A 950 -13.052 9.229 -8.759 1.00 0.00 O ATOM 609 CB PRO A 950 -14.683 7.902 -6.895 1.00 0.00 C ATOM 610 CG PRO A 950 -14.185 8.802 -5.818 1.00 0.00 C ATOM 611 CD PRO A 950 -12.980 8.120 -5.233 1.00 0.00 C ATOM 0 HA PRO A 950 -13.581 6.221 -7.812 1.00 0.00 H new ATOM 0 HB2 PRO A 950 -15.218 8.461 -7.662 1.00 0.00 H new ATOM 0 HB3 PRO A 950 -15.376 7.159 -6.501 1.00 0.00 H new ATOM 0 HG2 PRO A 950 -13.923 9.782 -6.218 1.00 0.00 H new ATOM 0 HG3 PRO A 950 -14.950 8.962 -5.058 1.00 0.00 H new ATOM 0 HD2 PRO A 950 -12.235 8.841 -4.895 1.00 0.00 H new ATOM 0 HD3 PRO A 950 -13.244 7.507 -4.371 1.00 0.00 H new ATOM 619 N SER A 951 -12.367 7.278 -9.647 1.00 0.00 N ATOM 620 CA SER A 951 -11.849 7.888 -10.866 1.00 0.00 C ATOM 621 C SER A 951 -12.986 8.422 -11.732 1.00 0.00 C ATOM 622 O SER A 951 -13.912 7.689 -12.080 1.00 0.00 O ATOM 623 CB SER A 951 -11.022 6.874 -11.658 1.00 0.00 C ATOM 624 OG SER A 951 -10.388 7.488 -12.766 1.00 0.00 O ATOM 0 H SER A 951 -12.260 6.265 -9.604 1.00 0.00 H new ATOM 0 HA SER A 951 -11.210 8.723 -10.581 1.00 0.00 H new ATOM 0 HB2 SER A 951 -10.271 6.425 -11.008 1.00 0.00 H new ATOM 0 HB3 SER A 951 -11.666 6.066 -12.005 1.00 0.00 H new ATOM 0 HG SER A 951 -9.864 6.819 -13.255 1.00 0.00 H new ATOM 630 N SER A 952 -12.909 9.703 -12.076 1.00 0.00 N ATOM 631 CA SER A 952 -13.933 10.337 -12.898 1.00 0.00 C ATOM 632 C SER A 952 -13.353 10.789 -14.235 1.00 0.00 C ATOM 633 O SER A 952 -14.017 10.716 -15.268 1.00 0.00 O ATOM 634 CB SER A 952 -14.540 11.533 -12.162 1.00 0.00 C ATOM 635 OG SER A 952 -13.529 12.391 -11.663 1.00 0.00 O ATOM 0 H SER A 952 -12.148 10.323 -11.798 1.00 0.00 H new ATOM 0 HA SER A 952 -14.715 9.603 -13.090 1.00 0.00 H new ATOM 0 HB2 SER A 952 -15.191 12.088 -12.838 1.00 0.00 H new ATOM 0 HB3 SER A 952 -15.161 11.180 -11.339 1.00 0.00 H new ATOM 0 HG SER A 952 -13.943 13.148 -11.198 1.00 0.00 H new ATOM 641 N GLY A 953 -12.109 11.256 -14.206 1.00 0.00 N ATOM 642 CA GLY A 953 -11.460 11.714 -15.420 1.00 0.00 C ATOM 643 C GLY A 953 -11.190 10.584 -16.394 1.00 0.00 C ATOM 644 O GLY A 953 -10.188 9.887 -16.239 1.00 0.00 O ATOM 0 H GLY A 953 -11.539 11.325 -13.363 1.00 0.00 H new ATOM 0 HA2 GLY A 953 -12.087 12.464 -15.903 1.00 0.00 H new ATOM 0 HA3 GLY A 953 -10.519 12.202 -15.164 1.00 0.00 H new TER 648 GLY A 953 HETATM 649 ZN ZN A 201 -1.867 2.468 3.724 1.00 0.00 ZN