USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0726 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.172 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -119:sc= 0.0417 (180deg=-2.33!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -26:sc= 0.748 USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.0303 (180deg=-0.253) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.131 -14.266 3.919 1.00 0.00 N ATOM 2 CA GLY A 1 14.134 -14.788 4.835 1.00 0.00 C ATOM 3 C GLY A 1 12.796 -14.089 4.695 1.00 0.00 C ATOM 4 O GLY A 1 12.258 -13.979 3.594 1.00 0.00 O ATOM 0 H1 GLY A 1 16.027 -14.776 4.054 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.804 -14.394 2.940 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.278 -13.253 4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.004 -15.855 4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.492 -14.678 5.859 1.00 0.00 H new ATOM 8 N SER A 2 12.257 -13.618 5.815 1.00 0.00 N ATOM 9 CA SER A 2 10.970 -12.931 5.813 1.00 0.00 C ATOM 10 C SER A 2 11.162 -11.417 5.804 1.00 0.00 C ATOM 11 O SER A 2 10.467 -10.688 6.510 1.00 0.00 O ATOM 12 CB SER A 2 10.146 -13.344 7.034 1.00 0.00 C ATOM 13 OG SER A 2 10.766 -12.917 8.235 1.00 0.00 O ATOM 0 H SER A 2 12.691 -13.699 6.735 1.00 0.00 H new ATOM 0 HA SER A 2 10.435 -13.217 4.908 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.146 -12.915 6.964 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.027 -14.427 7.047 1.00 0.00 H new ATOM 0 HG SER A 2 10.219 -13.191 9.001 1.00 0.00 H new ATOM 19 N SER A 3 12.112 -10.953 4.998 1.00 0.00 N ATOM 20 CA SER A 3 12.399 -9.527 4.898 1.00 0.00 C ATOM 21 C SER A 3 11.128 -8.735 4.603 1.00 0.00 C ATOM 22 O SER A 3 10.827 -7.751 5.276 1.00 0.00 O ATOM 23 CB SER A 3 13.438 -9.270 3.804 1.00 0.00 C ATOM 24 OG SER A 3 12.994 -9.763 2.553 1.00 0.00 O ATOM 0 H SER A 3 12.695 -11.544 4.405 1.00 0.00 H new ATOM 0 HA SER A 3 12.799 -9.195 5.856 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.634 -8.200 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.380 -9.748 4.073 1.00 0.00 H new ATOM 0 HG SER A 3 13.675 -9.585 1.871 1.00 0.00 H new ATOM 30 N GLY A 4 10.386 -9.175 3.591 1.00 0.00 N ATOM 31 CA GLY A 4 9.156 -8.497 3.224 1.00 0.00 C ATOM 32 C GLY A 4 7.925 -9.201 3.759 1.00 0.00 C ATOM 33 O GLY A 4 7.834 -10.428 3.713 1.00 0.00 O ATOM 0 H GLY A 4 10.614 -9.988 3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.180 -7.476 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.091 -8.432 2.138 1.00 0.00 H new ATOM 37 N SER A 5 6.975 -8.423 4.269 1.00 0.00 N ATOM 38 CA SER A 5 5.745 -8.980 4.820 1.00 0.00 C ATOM 39 C SER A 5 4.593 -8.835 3.830 1.00 0.00 C ATOM 40 O SER A 5 4.533 -7.872 3.066 1.00 0.00 O ATOM 41 CB SER A 5 5.392 -8.286 6.137 1.00 0.00 C ATOM 42 OG SER A 5 4.138 -8.729 6.626 1.00 0.00 O ATOM 0 H SER A 5 7.034 -7.406 4.312 1.00 0.00 H new ATOM 0 HA SER A 5 5.907 -10.041 5.009 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.166 -8.488 6.877 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.367 -7.207 5.988 1.00 0.00 H new ATOM 0 HG SER A 5 3.936 -8.272 7.469 1.00 0.00 H new ATOM 48 N SER A 6 3.679 -9.800 3.851 1.00 0.00 N ATOM 49 CA SER A 6 2.529 -9.784 2.954 1.00 0.00 C ATOM 50 C SER A 6 1.286 -9.269 3.673 1.00 0.00 C ATOM 51 O SER A 6 0.581 -8.395 3.170 1.00 0.00 O ATOM 52 CB SER A 6 2.268 -11.186 2.400 1.00 0.00 C ATOM 53 OG SER A 6 1.891 -12.080 3.433 1.00 0.00 O ATOM 0 H SER A 6 3.712 -10.603 4.479 1.00 0.00 H new ATOM 0 HA SER A 6 2.754 -9.111 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.481 -11.142 1.647 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.164 -11.557 1.903 1.00 0.00 H new ATOM 0 HG SER A 6 1.728 -12.969 3.053 1.00 0.00 H new ATOM 59 N GLY A 7 1.024 -9.818 4.855 1.00 0.00 N ATOM 60 CA GLY A 7 -0.134 -9.403 5.626 1.00 0.00 C ATOM 61 C GLY A 7 -1.204 -10.475 5.686 1.00 0.00 C ATOM 62 O GLY A 7 -1.001 -11.594 5.215 1.00 0.00 O ATOM 0 H GLY A 7 1.593 -10.543 5.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.179 -9.149 6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.554 -8.498 5.186 1.00 0.00 H new ATOM 66 N THR A 8 -2.349 -10.133 6.270 1.00 0.00 N ATOM 67 CA THR A 8 -3.454 -11.075 6.394 1.00 0.00 C ATOM 68 C THR A 8 -4.597 -10.708 5.454 1.00 0.00 C ATOM 69 O THR A 8 -5.459 -9.899 5.795 1.00 0.00 O ATOM 70 CB THR A 8 -3.989 -11.126 7.838 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.912 -11.364 8.751 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.038 -12.218 7.988 1.00 0.00 C ATOM 0 H THR A 8 -2.535 -9.211 6.664 1.00 0.00 H new ATOM 0 HA THR A 8 -3.065 -12.056 6.123 1.00 0.00 H new ATOM 0 HB THR A 8 -4.452 -10.166 8.065 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.260 -11.393 9.667 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.401 -12.235 9.016 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.870 -12.019 7.312 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.595 -13.184 7.744 1.00 0.00 H new ATOM 80 N GLY A 9 -4.598 -11.310 4.268 1.00 0.00 N ATOM 81 CA GLY A 9 -5.640 -11.034 3.297 1.00 0.00 C ATOM 82 C GLY A 9 -5.109 -10.342 2.057 1.00 0.00 C ATOM 83 O GLY A 9 -3.898 -10.276 1.847 1.00 0.00 O ATOM 0 H GLY A 9 -3.896 -11.984 3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.121 -11.969 3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.406 -10.410 3.758 1.00 0.00 H new ATOM 87 N GLU A 10 -6.017 -9.826 1.234 1.00 0.00 N ATOM 88 CA GLU A 10 -5.632 -9.139 0.007 1.00 0.00 C ATOM 89 C GLU A 10 -6.340 -7.792 -0.107 1.00 0.00 C ATOM 90 O GLU A 10 -7.564 -7.711 -0.006 1.00 0.00 O ATOM 91 CB GLU A 10 -5.957 -10.004 -1.212 1.00 0.00 C ATOM 92 CG GLU A 10 -5.040 -11.205 -1.369 1.00 0.00 C ATOM 93 CD GLU A 10 -3.603 -10.809 -1.650 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.275 -10.571 -2.831 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.808 -10.738 -0.690 1.00 0.00 O ATOM 0 H GLU A 10 -7.023 -9.871 1.395 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.557 -8.963 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.987 -10.352 -1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.894 -9.390 -2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.076 -11.806 -0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.406 -11.833 -2.182 1.00 0.00 H new ATOM 102 N LYS A 11 -5.561 -6.737 -0.318 1.00 0.00 N ATOM 103 CA LYS A 11 -6.111 -5.392 -0.447 1.00 0.00 C ATOM 104 C LYS A 11 -6.282 -5.013 -1.914 1.00 0.00 C ATOM 105 O LYS A 11 -5.479 -5.381 -2.773 1.00 0.00 O ATOM 106 CB LYS A 11 -5.203 -4.378 0.252 1.00 0.00 C ATOM 107 CG LYS A 11 -4.907 -4.724 1.701 1.00 0.00 C ATOM 108 CD LYS A 11 -5.931 -4.110 2.641 1.00 0.00 C ATOM 109 CE LYS A 11 -7.098 -5.054 2.887 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.846 -5.958 4.043 1.00 0.00 N ATOM 0 H LYS A 11 -4.546 -6.787 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.091 -5.380 0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.263 -4.307 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.671 -3.395 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.902 -5.807 1.824 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.911 -4.369 1.965 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.454 -3.864 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.300 -3.176 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.002 -4.474 3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.278 -5.650 1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.664 -6.585 4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.998 -6.530 3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.700 -5.390 4.902 1.00 0.00 H new ATOM 124 N PRO A 12 -7.349 -4.257 -2.211 1.00 0.00 N ATOM 125 CA PRO A 12 -7.648 -3.809 -3.575 1.00 0.00 C ATOM 126 C PRO A 12 -6.650 -2.770 -4.075 1.00 0.00 C ATOM 127 O PRO A 12 -6.193 -2.833 -5.216 1.00 0.00 O ATOM 128 CB PRO A 12 -9.044 -3.194 -3.448 1.00 0.00 C ATOM 129 CG PRO A 12 -9.146 -2.777 -2.022 1.00 0.00 C ATOM 130 CD PRO A 12 -8.347 -3.781 -1.238 1.00 0.00 C ATOM 0 HA PRO A 12 -7.592 -4.626 -4.295 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.164 -2.343 -4.119 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.819 -3.915 -3.706 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.753 -1.770 -1.881 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.185 -2.763 -1.693 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.874 -3.327 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.973 -4.595 -0.873 1.00 0.00 H new ATOM 138 N TYR A 13 -6.318 -1.814 -3.214 1.00 0.00 N ATOM 139 CA TYR A 13 -5.376 -0.760 -3.570 1.00 0.00 C ATOM 140 C TYR A 13 -3.978 -1.078 -3.047 1.00 0.00 C ATOM 141 O TYR A 13 -3.794 -1.351 -1.860 1.00 0.00 O ATOM 142 CB TYR A 13 -5.848 0.584 -3.012 1.00 0.00 C ATOM 143 CG TYR A 13 -7.215 0.999 -3.507 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.388 1.500 -4.791 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.334 0.888 -2.690 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.636 1.881 -5.246 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.585 1.265 -3.138 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.731 1.761 -4.416 1.00 0.00 C ATOM 149 OH TYR A 13 -10.975 2.138 -4.867 1.00 0.00 O ATOM 0 H TYR A 13 -6.687 -1.748 -2.265 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.332 -0.700 -4.657 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.866 0.530 -1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.124 1.354 -3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.533 1.593 -5.444 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.223 0.500 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.753 2.271 -6.246 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.444 1.172 -2.490 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.638 1.989 -4.161 1.00 0.00 H new ATOM 159 N LYS A 14 -2.996 -1.041 -3.941 1.00 0.00 N ATOM 160 CA LYS A 14 -1.614 -1.323 -3.572 1.00 0.00 C ATOM 161 C LYS A 14 -0.678 -0.242 -4.104 1.00 0.00 C ATOM 162 O LYS A 14 -0.926 0.345 -5.158 1.00 0.00 O ATOM 163 CB LYS A 14 -1.190 -2.691 -4.111 1.00 0.00 C ATOM 164 CG LYS A 14 0.034 -3.264 -3.418 1.00 0.00 C ATOM 165 CD LYS A 14 0.427 -4.610 -4.004 1.00 0.00 C ATOM 166 CE LYS A 14 1.157 -5.470 -2.984 1.00 0.00 C ATOM 167 NZ LYS A 14 2.601 -5.116 -2.891 1.00 0.00 N ATOM 0 H LYS A 14 -3.132 -0.818 -4.927 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.549 -1.332 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.020 -3.389 -4.001 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.986 -2.605 -5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.867 -2.567 -3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.168 -3.375 -2.353 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.465 -5.132 -4.350 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.064 -4.457 -4.875 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.690 -5.349 -2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.058 -6.521 -3.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.178 -5.942 -3.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.809 -4.331 -3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.826 -4.828 -1.917 1.00 0.00 H new ATOM 181 N CYS A 15 0.400 0.014 -3.371 1.00 0.00 N ATOM 182 CA CYS A 15 1.375 1.022 -3.769 1.00 0.00 C ATOM 183 C CYS A 15 2.348 0.460 -4.801 1.00 0.00 C ATOM 184 O CYS A 15 2.836 -0.661 -4.662 1.00 0.00 O ATOM 185 CB CYS A 15 2.145 1.528 -2.548 1.00 0.00 C ATOM 186 SG CYS A 15 2.915 3.162 -2.778 1.00 0.00 S ATOM 0 H CYS A 15 0.621 -0.463 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 15 0.835 1.855 -4.220 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.465 1.575 -1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.921 0.805 -2.296 1.00 0.00 H new ATOM 191 N GLU A 16 2.625 1.248 -5.836 1.00 0.00 N ATOM 192 CA GLU A 16 3.540 0.828 -6.891 1.00 0.00 C ATOM 193 C GLU A 16 4.952 1.342 -6.624 1.00 0.00 C ATOM 194 O GLU A 16 5.828 1.253 -7.483 1.00 0.00 O ATOM 195 CB GLU A 16 3.051 1.332 -8.251 1.00 0.00 C ATOM 196 CG GLU A 16 3.431 0.425 -9.409 1.00 0.00 C ATOM 197 CD GLU A 16 3.039 -1.020 -9.171 1.00 0.00 C ATOM 198 OE1 GLU A 16 1.859 -1.360 -9.399 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.912 -1.812 -8.757 1.00 0.00 O ATOM 0 H GLU A 16 2.229 2.179 -5.966 1.00 0.00 H new ATOM 0 HA GLU A 16 3.565 -0.262 -6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.966 1.435 -8.222 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.461 2.326 -8.429 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.950 0.783 -10.319 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.507 0.483 -9.573 1.00 0.00 H new ATOM 206 N GLU A 17 5.163 1.880 -5.426 1.00 0.00 N ATOM 207 CA GLU A 17 6.467 2.409 -5.047 1.00 0.00 C ATOM 208 C GLU A 17 7.172 1.471 -4.071 1.00 0.00 C ATOM 209 O GLU A 17 8.367 1.202 -4.203 1.00 0.00 O ATOM 210 CB GLU A 17 6.316 3.796 -4.418 1.00 0.00 C ATOM 211 CG GLU A 17 6.178 4.914 -5.438 1.00 0.00 C ATOM 212 CD GLU A 17 7.482 5.220 -6.148 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.553 4.974 -5.556 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.431 5.707 -7.298 1.00 0.00 O ATOM 0 H GLU A 17 4.448 1.960 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 17 7.074 2.490 -5.949 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.441 3.798 -3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.182 3.996 -3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.424 4.638 -6.175 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.821 5.814 -4.938 1.00 0.00 H new ATOM 221 N CYS A 18 6.424 0.975 -3.091 1.00 0.00 N ATOM 222 CA CYS A 18 6.975 0.068 -2.092 1.00 0.00 C ATOM 223 C CYS A 18 6.208 -1.251 -2.072 1.00 0.00 C ATOM 224 O CYS A 18 6.796 -2.321 -1.927 1.00 0.00 O ATOM 225 CB CYS A 18 6.933 0.716 -0.706 1.00 0.00 C ATOM 226 SG CYS A 18 5.281 1.298 -0.207 1.00 0.00 S ATOM 0 H CYS A 18 5.434 1.186 -2.968 1.00 0.00 H new ATOM 0 HA CYS A 18 8.012 -0.139 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.291 -0.003 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.624 1.559 -0.690 1.00 0.00 H new ATOM 231 N GLY A 19 4.889 -1.164 -2.219 1.00 0.00 N ATOM 232 CA GLY A 19 4.062 -2.357 -2.216 1.00 0.00 C ATOM 233 C GLY A 19 3.244 -2.491 -0.947 1.00 0.00 C ATOM 234 O GLY A 19 3.293 -3.520 -0.273 1.00 0.00 O ATOM 0 H GLY A 19 4.379 -0.289 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.392 -2.333 -3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.697 -3.236 -2.330 1.00 0.00 H new ATOM 238 N LYS A 20 2.489 -1.448 -0.618 1.00 0.00 N ATOM 239 CA LYS A 20 1.656 -1.453 0.579 1.00 0.00 C ATOM 240 C LYS A 20 0.180 -1.574 0.214 1.00 0.00 C ATOM 241 O LYS A 20 -0.289 -0.943 -0.732 1.00 0.00 O ATOM 242 CB LYS A 20 1.889 -0.177 1.392 1.00 0.00 C ATOM 243 CG LYS A 20 1.482 -0.303 2.850 1.00 0.00 C ATOM 244 CD LYS A 20 2.634 -0.795 3.710 1.00 0.00 C ATOM 245 CE LYS A 20 2.520 -0.286 5.139 1.00 0.00 C ATOM 246 NZ LYS A 20 1.547 -1.083 5.936 1.00 0.00 N ATOM 0 H LYS A 20 2.437 -0.588 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 20 1.935 -2.317 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.945 0.090 1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.331 0.641 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.139 0.664 3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.642 -0.993 2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.649 -1.885 3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.579 -0.464 3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.499 -0.324 5.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.211 0.759 5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.498 -0.705 6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.607 -1.026 5.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.855 -2.076 5.968 1.00 0.00 H new ATOM 260 N GLY A 21 -0.548 -2.388 0.973 1.00 0.00 N ATOM 261 CA GLY A 21 -1.963 -2.575 0.714 1.00 0.00 C ATOM 262 C GLY A 21 -2.828 -1.603 1.492 1.00 0.00 C ATOM 263 O GLY A 21 -2.530 -1.278 2.642 1.00 0.00 O ATOM 0 H GLY A 21 -0.183 -2.921 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.153 -2.453 -0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.245 -3.595 0.973 1.00 0.00 H new ATOM 267 N PHE A 22 -3.902 -1.136 0.864 1.00 0.00 N ATOM 268 CA PHE A 22 -4.812 -0.193 1.504 1.00 0.00 C ATOM 269 C PHE A 22 -6.264 -0.533 1.179 1.00 0.00 C ATOM 270 O PHE A 22 -6.539 -1.366 0.315 1.00 0.00 O ATOM 271 CB PHE A 22 -4.498 1.236 1.055 1.00 0.00 C ATOM 272 CG PHE A 22 -3.048 1.601 1.188 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.134 1.230 0.215 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.598 2.315 2.287 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.798 1.565 0.334 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.264 2.653 2.412 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.362 2.277 1.435 1.00 0.00 C ATOM 0 H PHE A 22 -4.164 -1.395 -0.087 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.673 -0.266 2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.801 1.356 0.015 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.095 1.933 1.643 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.469 0.672 -0.647 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.298 2.611 3.055 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.096 1.271 -0.432 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.926 3.211 3.273 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.681 2.539 1.532 1.00 0.00 H new ATOM 287 N ILE A 23 -7.188 0.117 1.879 1.00 0.00 N ATOM 288 CA ILE A 23 -8.611 -0.115 1.666 1.00 0.00 C ATOM 289 C ILE A 23 -9.242 1.026 0.877 1.00 0.00 C ATOM 290 O ILE A 23 -9.839 0.809 -0.179 1.00 0.00 O ATOM 291 CB ILE A 23 -9.361 -0.278 3.001 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.691 -1.353 3.860 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.820 -0.626 2.750 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.100 -1.305 5.315 1.00 0.00 C ATOM 0 H ILE A 23 -6.976 0.808 2.598 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.698 -1.039 1.095 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.321 0.668 3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.935 -2.335 3.455 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.609 -1.240 3.791 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.337 -0.738 3.703 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.290 0.171 2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.880 -1.561 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.587 -2.095 5.863 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.831 -0.337 5.737 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.177 -1.449 5.395 1.00 0.00 H new ATOM 306 N CYS A 24 -9.105 2.242 1.394 1.00 0.00 N ATOM 307 CA CYS A 24 -9.661 3.420 0.737 1.00 0.00 C ATOM 308 C CYS A 24 -8.705 3.952 -0.326 1.00 0.00 C ATOM 309 O CYS A 24 -7.487 3.917 -0.152 1.00 0.00 O ATOM 310 CB CYS A 24 -9.958 4.511 1.766 1.00 0.00 C ATOM 311 SG CYS A 24 -11.340 4.131 2.868 1.00 0.00 S ATOM 0 H CYS A 24 -8.614 2.438 2.266 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.591 3.129 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.065 4.681 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.171 5.442 1.241 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.512 5.112 3.703 1.00 0.00 H new ATOM 317 N ARG A 25 -9.266 4.443 -1.426 1.00 0.00 N ATOM 318 CA ARG A 25 -8.463 4.980 -2.518 1.00 0.00 C ATOM 319 C ARG A 25 -7.731 6.247 -2.083 1.00 0.00 C ATOM 320 O ARG A 25 -6.580 6.470 -2.458 1.00 0.00 O ATOM 321 CB ARG A 25 -9.347 5.280 -3.730 1.00 0.00 C ATOM 322 CG ARG A 25 -8.563 5.646 -4.980 1.00 0.00 C ATOM 323 CD ARG A 25 -9.489 6.003 -6.133 1.00 0.00 C ATOM 324 NE ARG A 25 -8.875 6.960 -7.050 1.00 0.00 N ATOM 325 CZ ARG A 25 -8.789 8.263 -6.804 1.00 0.00 C ATOM 326 NH1 ARG A 25 -9.274 8.761 -5.675 1.00 0.00 N ATOM 327 NH2 ARG A 25 -8.217 9.070 -7.688 1.00 0.00 N ATOM 0 H ARG A 25 -10.273 4.480 -1.585 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.722 4.229 -2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.966 4.408 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.023 6.099 -3.482 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.906 6.489 -4.765 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.926 4.810 -5.269 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.755 5.098 -6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.415 6.421 -5.738 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.491 6.609 -7.927 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.714 8.144 -4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.207 9.762 -5.489 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.843 8.690 -8.558 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.152 10.070 -7.498 1.00 0.00 H new ATOM 341 N ARG A 26 -8.407 7.072 -1.291 1.00 0.00 N ATOM 342 CA ARG A 26 -7.822 8.317 -0.807 1.00 0.00 C ATOM 343 C ARG A 26 -6.552 8.045 -0.006 1.00 0.00 C ATOM 344 O ARG A 26 -5.497 8.613 -0.286 1.00 0.00 O ATOM 345 CB ARG A 26 -8.830 9.076 0.058 1.00 0.00 C ATOM 346 CG ARG A 26 -9.913 9.779 -0.744 1.00 0.00 C ATOM 347 CD ARG A 26 -10.785 10.654 0.143 1.00 0.00 C ATOM 348 NE ARG A 26 -10.007 11.676 0.838 1.00 0.00 N ATOM 349 CZ ARG A 26 -9.386 11.467 1.994 1.00 0.00 C ATOM 350 NH1 ARG A 26 -9.452 10.280 2.581 1.00 0.00 N ATOM 351 NH2 ARG A 26 -8.697 12.448 2.564 1.00 0.00 N ATOM 0 H ARG A 26 -9.360 6.901 -0.971 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.562 8.928 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.299 8.378 0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.298 9.814 0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.453 10.390 -1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.533 9.038 -1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.553 11.133 -0.464 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.299 10.030 0.874 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.936 12.601 0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.981 9.524 2.145 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.974 10.123 3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.644 13.362 2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.220 12.288 3.451 1.00 0.00 H new ATOM 365 N ASP A 27 -6.662 7.174 0.991 1.00 0.00 N ATOM 366 CA ASP A 27 -5.523 6.826 1.832 1.00 0.00 C ATOM 367 C ASP A 27 -4.294 6.520 0.982 1.00 0.00 C ATOM 368 O ASP A 27 -3.223 7.092 1.191 1.00 0.00 O ATOM 369 CB ASP A 27 -5.861 5.624 2.714 1.00 0.00 C ATOM 370 CG ASP A 27 -6.718 6.002 3.906 1.00 0.00 C ATOM 371 OD1 ASP A 27 -6.148 6.375 4.953 1.00 0.00 O ATOM 372 OD2 ASP A 27 -7.959 5.928 3.791 1.00 0.00 O ATOM 0 H ASP A 27 -7.529 6.696 1.237 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.298 7.681 2.469 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.383 4.875 2.118 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.937 5.164 3.066 1.00 0.00 H new ATOM 377 N LEU A 28 -4.454 5.613 0.025 1.00 0.00 N ATOM 378 CA LEU A 28 -3.357 5.230 -0.857 1.00 0.00 C ATOM 379 C LEU A 28 -2.565 6.454 -1.307 1.00 0.00 C ATOM 380 O LEU A 28 -1.349 6.519 -1.129 1.00 0.00 O ATOM 381 CB LEU A 28 -3.895 4.480 -2.077 1.00 0.00 C ATOM 382 CG LEU A 28 -2.952 4.387 -3.277 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.705 3.595 -2.916 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.662 3.754 -4.465 1.00 0.00 C ATOM 0 H LEU A 28 -5.333 5.129 -0.160 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.689 4.573 -0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.160 3.468 -1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.816 4.966 -2.400 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.649 5.396 -3.555 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.046 3.539 -3.782 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.185 4.089 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.989 2.588 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.976 3.696 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.995 2.751 -4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.525 4.361 -4.739 1.00 0.00 H new ATOM 396 N TYR A 29 -3.264 7.423 -1.887 1.00 0.00 N ATOM 397 CA TYR A 29 -2.628 8.645 -2.362 1.00 0.00 C ATOM 398 C TYR A 29 -1.852 9.327 -1.240 1.00 0.00 C ATOM 399 O TYR A 29 -0.688 9.692 -1.405 1.00 0.00 O ATOM 400 CB TYR A 29 -3.676 9.604 -2.929 1.00 0.00 C ATOM 401 CG TYR A 29 -3.977 9.375 -4.393 1.00 0.00 C ATOM 402 CD1 TYR A 29 -4.760 8.302 -4.802 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.478 10.230 -5.368 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.038 8.088 -6.138 1.00 0.00 C ATOM 405 CE2 TYR A 29 -3.752 10.025 -6.706 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.532 8.952 -7.086 1.00 0.00 C ATOM 407 OH TYR A 29 -4.806 8.744 -8.419 1.00 0.00 O ATOM 0 H TYR A 29 -4.272 7.386 -2.039 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.927 8.376 -3.152 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.598 9.501 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.330 10.629 -2.794 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.158 7.623 -4.062 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.865 11.069 -5.074 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.648 7.249 -6.438 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.358 10.701 -7.451 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.376 9.443 -8.954 1.00 0.00 H new ATOM 417 N THR A 30 -2.507 9.497 -0.095 1.00 0.00 N ATOM 418 CA THR A 30 -1.882 10.135 1.056 1.00 0.00 C ATOM 419 C THR A 30 -0.564 9.457 1.413 1.00 0.00 C ATOM 420 O THR A 30 0.411 10.120 1.769 1.00 0.00 O ATOM 421 CB THR A 30 -2.809 10.108 2.286 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.071 10.702 1.962 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.179 10.850 3.455 1.00 0.00 C ATOM 0 H THR A 30 -3.471 9.201 0.059 1.00 0.00 H new ATOM 0 HA THR A 30 -1.691 11.171 0.777 1.00 0.00 H new ATOM 0 HB THR A 30 -2.961 9.068 2.576 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.655 10.679 2.749 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.852 10.817 4.312 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.233 10.377 3.719 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.000 11.888 3.173 1.00 0.00 H new ATOM 431 N HIS A 31 -0.540 8.131 1.314 1.00 0.00 N ATOM 432 CA HIS A 31 0.660 7.363 1.625 1.00 0.00 C ATOM 433 C HIS A 31 1.800 7.729 0.679 1.00 0.00 C ATOM 434 O HIS A 31 2.970 7.710 1.063 1.00 0.00 O ATOM 435 CB HIS A 31 0.370 5.864 1.535 1.00 0.00 C ATOM 436 CG HIS A 31 1.599 5.025 1.371 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.408 4.662 2.427 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.155 4.475 0.267 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.409 3.926 1.979 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.279 3.797 0.671 1.00 0.00 N ATOM 0 H HIS A 31 -1.338 7.567 1.021 1.00 0.00 H new ATOM 0 HA HIS A 31 0.963 7.607 2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.157 5.550 2.436 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.299 5.682 0.694 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.257 4.921 3.402 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.784 4.554 -0.744 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.200 3.502 2.580 1.00 0.00 H new ATOM 448 N HIS A 32 1.451 8.062 -0.560 1.00 0.00 N ATOM 449 CA HIS A 32 2.445 8.433 -1.560 1.00 0.00 C ATOM 450 C HIS A 32 3.375 9.519 -1.027 1.00 0.00 C ATOM 451 O HIS A 32 4.536 9.605 -1.423 1.00 0.00 O ATOM 452 CB HIS A 32 1.758 8.916 -2.838 1.00 0.00 C ATOM 453 CG HIS A 32 2.606 8.774 -4.065 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.067 9.853 -4.790 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.078 7.672 -4.692 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.784 9.419 -5.811 1.00 0.00 C ATOM 457 NE2 HIS A 32 3.807 8.099 -5.774 1.00 0.00 N ATOM 0 H HIS A 32 0.488 8.082 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 32 3.041 7.549 -1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.834 8.355 -2.978 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.480 9.963 -2.718 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.912 6.647 -4.396 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.269 10.039 -6.551 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.288 7.495 -6.441 1.00 0.00 H new ATOM 465 N MET A 33 2.854 10.346 -0.126 1.00 0.00 N ATOM 466 CA MET A 33 3.638 11.426 0.462 1.00 0.00 C ATOM 467 C MET A 33 5.017 10.929 0.886 1.00 0.00 C ATOM 468 O MET A 33 5.983 11.692 0.908 1.00 0.00 O ATOM 469 CB MET A 33 2.905 12.020 1.666 1.00 0.00 C ATOM 470 CG MET A 33 1.815 13.009 1.287 1.00 0.00 C ATOM 471 SD MET A 33 1.125 13.865 2.716 1.00 0.00 S ATOM 472 CE MET A 33 0.198 15.171 1.913 1.00 0.00 C ATOM 0 H MET A 33 1.893 10.289 0.212 1.00 0.00 H new ATOM 0 HA MET A 33 3.767 12.200 -0.294 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.464 11.211 2.248 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.628 12.519 2.311 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.222 13.742 0.591 1.00 0.00 H new ATOM 0 HG3 MET A 33 1.017 12.481 0.764 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.288 15.789 2.668 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.875 15.787 1.321 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.558 14.733 1.261 1.00 0.00 H new ATOM 482 N VAL A 34 5.101 9.646 1.223 1.00 0.00 N ATOM 483 CA VAL A 34 6.361 9.047 1.645 1.00 0.00 C ATOM 484 C VAL A 34 7.352 8.980 0.489 1.00 0.00 C ATOM 485 O VAL A 34 8.554 9.178 0.675 1.00 0.00 O ATOM 486 CB VAL A 34 6.148 7.629 2.208 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.041 7.629 3.251 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.833 6.653 1.084 1.00 0.00 C ATOM 0 H VAL A 34 4.311 9.001 1.212 1.00 0.00 H new ATOM 0 HA VAL A 34 6.767 9.684 2.431 1.00 0.00 H new ATOM 0 HB VAL A 34 7.070 7.306 2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.905 6.619 3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.312 8.297 4.069 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.112 7.971 2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.685 5.656 1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.926 6.970 0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.662 6.633 0.377 1.00 0.00 H new ATOM 498 N HIS A 35 6.841 8.700 -0.706 1.00 0.00 N ATOM 499 CA HIS A 35 7.682 8.607 -1.894 1.00 0.00 C ATOM 500 C HIS A 35 7.725 9.941 -2.634 1.00 0.00 C ATOM 501 O HIS A 35 8.003 9.990 -3.833 1.00 0.00 O ATOM 502 CB HIS A 35 7.167 7.510 -2.826 1.00 0.00 C ATOM 503 CG HIS A 35 6.900 6.210 -2.130 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.845 5.557 -1.368 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.785 5.444 -2.083 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.324 4.443 -0.885 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.075 4.352 -1.303 1.00 0.00 N ATOM 0 H HIS A 35 5.849 8.534 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 35 8.693 8.355 -1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.249 7.852 -3.304 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.897 7.345 -3.618 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.797 5.883 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.843 5.653 -2.568 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.833 3.728 -0.255 1.00 0.00 H new ATOM 515 N THR A 36 7.447 11.022 -1.912 1.00 0.00 N ATOM 516 CA THR A 36 7.452 12.356 -2.501 1.00 0.00 C ATOM 517 C THR A 36 8.474 13.255 -1.815 1.00 0.00 C ATOM 518 O THR A 36 9.045 14.149 -2.438 1.00 0.00 O ATOM 519 CB THR A 36 6.062 13.014 -2.410 1.00 0.00 C ATOM 520 OG1 THR A 36 5.729 13.270 -1.041 1.00 0.00 O ATOM 521 CG2 THR A 36 5.000 12.125 -3.038 1.00 0.00 C ATOM 0 H THR A 36 7.216 11.000 -0.919 1.00 0.00 H new ATOM 0 HA THR A 36 7.722 12.239 -3.550 1.00 0.00 H new ATOM 0 HB THR A 36 6.094 13.956 -2.957 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.207 12.638 -0.464 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.027 12.611 -2.962 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.240 11.957 -4.088 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.970 11.169 -2.515 1.00 0.00 H new ATOM 529 N GLY A 37 8.700 13.012 -0.528 1.00 0.00 N ATOM 530 CA GLY A 37 9.655 13.809 0.221 1.00 0.00 C ATOM 531 C GLY A 37 11.024 13.162 0.288 1.00 0.00 C ATOM 532 O GLY A 37 11.283 12.172 -0.395 1.00 0.00 O ATOM 0 H GLY A 37 8.239 12.278 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.744 14.793 -0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.280 13.964 1.233 1.00 0.00 H new ATOM 536 N GLU A 38 11.903 13.725 1.111 1.00 0.00 N ATOM 537 CA GLU A 38 13.254 13.197 1.261 1.00 0.00 C ATOM 538 C GLU A 38 13.222 11.753 1.756 1.00 0.00 C ATOM 539 O GLU A 38 12.159 11.210 2.054 1.00 0.00 O ATOM 540 CB GLU A 38 14.059 14.063 2.233 1.00 0.00 C ATOM 541 CG GLU A 38 14.556 15.362 1.622 1.00 0.00 C ATOM 542 CD GLU A 38 15.844 15.849 2.256 1.00 0.00 C ATOM 543 OE1 GLU A 38 16.639 15.000 2.711 1.00 0.00 O ATOM 544 OE2 GLU A 38 16.058 17.079 2.297 1.00 0.00 O ATOM 0 H GLU A 38 11.704 14.546 1.683 1.00 0.00 H new ATOM 0 HA GLU A 38 13.735 13.217 0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.440 14.293 3.100 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.914 13.491 2.594 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.713 15.220 0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.789 16.128 1.732 1.00 0.00 H new ATOM 551 N LYS A 39 14.397 11.137 1.839 1.00 0.00 N ATOM 552 CA LYS A 39 14.506 9.757 2.298 1.00 0.00 C ATOM 553 C LYS A 39 15.443 9.655 3.497 1.00 0.00 C ATOM 554 O LYS A 39 16.464 10.339 3.577 1.00 0.00 O ATOM 555 CB LYS A 39 15.010 8.860 1.165 1.00 0.00 C ATOM 556 CG LYS A 39 16.358 9.284 0.607 1.00 0.00 C ATOM 557 CD LYS A 39 16.204 10.305 -0.508 1.00 0.00 C ATOM 558 CE LYS A 39 17.483 11.101 -0.715 1.00 0.00 C ATOM 559 NZ LYS A 39 17.744 12.035 0.415 1.00 0.00 N ATOM 0 H LYS A 39 15.287 11.572 1.594 1.00 0.00 H new ATOM 0 HA LYS A 39 13.515 9.423 2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.083 7.835 1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.276 8.860 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.967 9.706 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.888 8.409 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.937 9.796 -1.434 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.386 10.985 -0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.324 10.416 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.413 11.666 -1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.427 12.760 0.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.855 12.493 0.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.133 11.505 1.221 1.00 0.00 H new ATOM 573 N PRO A 40 15.092 8.781 4.451 1.00 0.00 N ATOM 574 CA PRO A 40 15.890 8.567 5.662 1.00 0.00 C ATOM 575 C PRO A 40 17.211 7.865 5.369 1.00 0.00 C ATOM 576 O PRO A 40 17.362 7.211 4.337 1.00 0.00 O ATOM 577 CB PRO A 40 14.992 7.678 6.526 1.00 0.00 C ATOM 578 CG PRO A 40 14.112 6.970 5.554 1.00 0.00 C ATOM 579 CD PRO A 40 13.888 7.933 4.421 1.00 0.00 C ATOM 0 HA PRO A 40 16.168 9.507 6.139 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.580 6.973 7.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.408 8.271 7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.581 6.052 5.199 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.167 6.686 6.018 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.785 7.415 3.468 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.980 8.519 4.565 1.00 0.00 H new ATOM 587 N SER A 41 18.166 8.006 6.283 1.00 0.00 N ATOM 588 CA SER A 41 19.477 7.388 6.120 1.00 0.00 C ATOM 589 C SER A 41 19.342 5.895 5.835 1.00 0.00 C ATOM 590 O SER A 41 18.539 5.202 6.459 1.00 0.00 O ATOM 591 CB SER A 41 20.326 7.604 7.375 1.00 0.00 C ATOM 592 OG SER A 41 21.687 7.296 7.129 1.00 0.00 O ATOM 0 H SER A 41 18.057 8.542 7.144 1.00 0.00 H new ATOM 0 HA SER A 41 19.970 7.860 5.270 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.238 8.640 7.704 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.949 6.979 8.185 1.00 0.00 H new ATOM 0 HG SER A 41 22.209 7.444 7.945 1.00 0.00 H new ATOM 598 N GLY A 42 20.135 5.405 4.887 1.00 0.00 N ATOM 599 CA GLY A 42 20.090 3.998 4.535 1.00 0.00 C ATOM 600 C GLY A 42 18.674 3.462 4.473 1.00 0.00 C ATOM 601 O GLY A 42 18.172 2.861 5.423 1.00 0.00 O ATOM 0 H GLY A 42 20.808 5.958 4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.573 3.853 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.661 3.425 5.266 1.00 0.00 H new ATOM 605 N PRO A 43 18.004 3.680 3.331 1.00 0.00 N ATOM 606 CA PRO A 43 16.627 3.223 3.122 1.00 0.00 C ATOM 607 C PRO A 43 16.531 1.706 3.003 1.00 0.00 C ATOM 608 O PRO A 43 17.326 1.077 2.304 1.00 0.00 O ATOM 609 CB PRO A 43 16.229 3.889 1.803 1.00 0.00 C ATOM 610 CG PRO A 43 17.516 4.116 1.089 1.00 0.00 C ATOM 611 CD PRO A 43 18.539 4.389 2.157 1.00 0.00 C ATOM 0 HA PRO A 43 15.980 3.483 3.959 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.562 3.251 1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.702 4.827 1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.793 3.244 0.497 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.437 4.957 0.400 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.523 4.015 1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.646 5.457 2.347 1.00 0.00 H new ATOM 619 N SER A 44 15.553 1.123 3.689 1.00 0.00 N ATOM 620 CA SER A 44 15.357 -0.322 3.662 1.00 0.00 C ATOM 621 C SER A 44 15.039 -0.801 2.249 1.00 0.00 C ATOM 622 O SER A 44 13.928 -0.614 1.753 1.00 0.00 O ATOM 623 CB SER A 44 14.227 -0.721 4.613 1.00 0.00 C ATOM 624 OG SER A 44 13.988 -2.117 4.563 1.00 0.00 O ATOM 0 H SER A 44 14.884 1.629 4.270 1.00 0.00 H new ATOM 0 HA SER A 44 16.283 -0.796 3.988 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.484 -0.429 5.631 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.317 -0.183 4.347 1.00 0.00 H new ATOM 0 HG SER A 44 13.263 -2.347 5.181 1.00 0.00 H new ATOM 630 N SER A 45 16.025 -1.418 1.605 1.00 0.00 N ATOM 631 CA SER A 45 15.853 -1.921 0.247 1.00 0.00 C ATOM 632 C SER A 45 14.495 -2.597 0.085 1.00 0.00 C ATOM 633 O SER A 45 13.859 -2.981 1.066 1.00 0.00 O ATOM 634 CB SER A 45 16.971 -2.908 -0.099 1.00 0.00 C ATOM 635 OG SER A 45 17.151 -3.002 -1.501 1.00 0.00 O ATOM 0 H SER A 45 16.950 -1.581 2.002 1.00 0.00 H new ATOM 0 HA SER A 45 15.901 -1.073 -0.437 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.901 -2.588 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.732 -3.891 0.307 1.00 0.00 H new ATOM 0 HG SER A 45 17.871 -3.637 -1.696 1.00 0.00 H new ATOM 641 N GLY A 46 14.056 -2.738 -1.162 1.00 0.00 N ATOM 642 CA GLY A 46 12.776 -3.366 -1.431 1.00 0.00 C ATOM 643 C GLY A 46 12.386 -3.285 -2.894 1.00 0.00 C ATOM 644 O GLY A 46 12.937 -4.030 -3.703 1.00 0.00 O ATOM 0 H GLY A 46 14.564 -2.428 -1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.817 -4.412 -1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.006 -2.888 -0.826 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 201 4.458 3.182 -0.955 1.00 0.00 ZN