USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 326 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 Set 1.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.072 (180deg=0) USER MOD Single : A 2 SER OG : rot 12:sc= 0.833 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.107) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 143:sc= 1.13 (180deg=-0.396) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.171 USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -0.0081 (180deg=-0.134) USER MOD Single : A 32 GLN : amide:sc= -0.0867 X(o=-0.087,f=-0.25) USER MOD Single : A 36 THR OG1 : rot 2:sc= 0.902 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 29:sc= 0.809 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 10:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.322 -17.369 11.402 1.00 0.00 N ATOM 2 CA GLY A 1 9.002 -16.917 10.060 1.00 0.00 C ATOM 3 C GLY A 1 7.689 -16.161 10.002 1.00 0.00 C ATOM 4 O GLY A 1 7.056 -15.922 11.030 1.00 0.00 O ATOM 0 H1 GLY A 1 10.302 -17.107 11.632 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.675 -16.921 12.082 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.218 -18.403 11.454 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.804 -16.275 9.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.953 -17.777 9.392 1.00 0.00 H new ATOM 8 N SER A 2 7.280 -15.781 8.795 1.00 0.00 N ATOM 9 CA SER A 2 6.037 -15.042 8.607 1.00 0.00 C ATOM 10 C SER A 2 5.522 -15.200 7.180 1.00 0.00 C ATOM 11 O SER A 2 6.227 -15.705 6.306 1.00 0.00 O ATOM 12 CB SER A 2 6.246 -13.561 8.925 1.00 0.00 C ATOM 13 OG SER A 2 6.346 -13.348 10.323 1.00 0.00 O ATOM 0 H SER A 2 7.791 -15.973 7.933 1.00 0.00 H new ATOM 0 HA SER A 2 5.293 -15.451 9.291 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.152 -13.205 8.434 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.416 -12.979 8.524 1.00 0.00 H new ATOM 0 HG SER A 2 6.456 -14.209 10.778 1.00 0.00 H new ATOM 19 N SER A 3 4.288 -14.763 6.951 1.00 0.00 N ATOM 20 CA SER A 3 3.676 -14.858 5.631 1.00 0.00 C ATOM 21 C SER A 3 3.478 -13.473 5.022 1.00 0.00 C ATOM 22 O SER A 3 3.817 -13.237 3.864 1.00 0.00 O ATOM 23 CB SER A 3 2.333 -15.586 5.719 1.00 0.00 C ATOM 24 OG SER A 3 1.992 -16.179 4.479 1.00 0.00 O ATOM 0 H SER A 3 3.692 -14.340 7.663 1.00 0.00 H new ATOM 0 HA SER A 3 4.347 -15.426 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.382 -16.354 6.491 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.554 -14.884 6.016 1.00 0.00 H new ATOM 0 HG SER A 3 1.131 -16.639 4.562 1.00 0.00 H new ATOM 30 N GLY A 4 2.925 -12.559 5.814 1.00 0.00 N ATOM 31 CA GLY A 4 2.691 -11.209 5.338 1.00 0.00 C ATOM 32 C GLY A 4 1.412 -11.092 4.532 1.00 0.00 C ATOM 33 O GLY A 4 1.374 -10.405 3.511 1.00 0.00 O ATOM 0 H GLY A 4 2.635 -12.730 6.777 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.644 -10.530 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.534 -10.892 4.724 1.00 0.00 H new ATOM 37 N SER A 5 0.362 -11.767 4.989 1.00 0.00 N ATOM 38 CA SER A 5 -0.923 -11.740 4.300 1.00 0.00 C ATOM 39 C SER A 5 -2.068 -11.573 5.294 1.00 0.00 C ATOM 40 O SER A 5 -2.219 -12.366 6.223 1.00 0.00 O ATOM 41 CB SER A 5 -1.118 -13.024 3.491 1.00 0.00 C ATOM 42 OG SER A 5 -2.438 -13.111 2.983 1.00 0.00 O ATOM 0 H SER A 5 0.376 -12.339 5.833 1.00 0.00 H new ATOM 0 HA SER A 5 -0.927 -10.887 3.621 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.405 -13.050 2.667 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.909 -13.889 4.120 1.00 0.00 H new ATOM 0 HG SER A 5 -2.537 -13.939 2.469 1.00 0.00 H new ATOM 48 N SER A 6 -2.873 -10.535 5.091 1.00 0.00 N ATOM 49 CA SER A 6 -4.003 -10.260 5.970 1.00 0.00 C ATOM 50 C SER A 6 -5.320 -10.629 5.294 1.00 0.00 C ATOM 51 O SER A 6 -6.307 -9.902 5.394 1.00 0.00 O ATOM 52 CB SER A 6 -4.018 -8.783 6.369 1.00 0.00 C ATOM 53 OG SER A 6 -4.150 -7.948 5.231 1.00 0.00 O ATOM 0 H SER A 6 -2.763 -9.870 4.325 1.00 0.00 H new ATOM 0 HA SER A 6 -3.891 -10.870 6.866 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.842 -8.598 7.058 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.098 -8.537 6.900 1.00 0.00 H new ATOM 0 HG SER A 6 -4.159 -7.010 5.513 1.00 0.00 H new ATOM 59 N GLY A 7 -5.326 -11.766 4.604 1.00 0.00 N ATOM 60 CA GLY A 7 -6.525 -12.213 3.921 1.00 0.00 C ATOM 61 C GLY A 7 -7.120 -11.139 3.031 1.00 0.00 C ATOM 62 O GLY A 7 -8.335 -10.942 3.012 1.00 0.00 O ATOM 0 H GLY A 7 -4.521 -12.385 4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.291 -13.091 3.319 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.266 -12.521 4.659 1.00 0.00 H new ATOM 66 N SER A 8 -6.262 -10.442 2.293 1.00 0.00 N ATOM 67 CA SER A 8 -6.710 -9.378 1.401 1.00 0.00 C ATOM 68 C SER A 8 -7.489 -9.951 0.221 1.00 0.00 C ATOM 69 O SER A 8 -8.585 -9.490 -0.095 1.00 0.00 O ATOM 70 CB SER A 8 -5.512 -8.573 0.893 1.00 0.00 C ATOM 71 OG SER A 8 -5.079 -7.636 1.864 1.00 0.00 O ATOM 0 H SER A 8 -5.253 -10.594 2.295 1.00 0.00 H new ATOM 0 HA SER A 8 -7.370 -8.718 1.964 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.694 -9.249 0.645 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.783 -8.051 -0.025 1.00 0.00 H new ATOM 0 HG SER A 8 -4.312 -7.135 1.516 1.00 0.00 H new ATOM 77 N GLY A 9 -6.915 -10.960 -0.426 1.00 0.00 N ATOM 78 CA GLY A 9 -7.569 -11.580 -1.564 1.00 0.00 C ATOM 79 C GLY A 9 -7.196 -10.920 -2.877 1.00 0.00 C ATOM 80 O GLY A 9 -6.296 -10.082 -2.924 1.00 0.00 O ATOM 0 H GLY A 9 -6.009 -11.360 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.301 -12.636 -1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.650 -11.530 -1.430 1.00 0.00 H new ATOM 84 N GLU A 10 -7.888 -11.301 -3.946 1.00 0.00 N ATOM 85 CA GLU A 10 -7.621 -10.742 -5.266 1.00 0.00 C ATOM 86 C GLU A 10 -8.314 -9.394 -5.436 1.00 0.00 C ATOM 87 O GLU A 10 -9.517 -9.328 -5.692 1.00 0.00 O ATOM 88 CB GLU A 10 -8.087 -11.709 -6.357 1.00 0.00 C ATOM 89 CG GLU A 10 -7.330 -11.560 -7.666 1.00 0.00 C ATOM 90 CD GLU A 10 -7.948 -12.366 -8.793 1.00 0.00 C ATOM 91 OE1 GLU A 10 -8.594 -13.394 -8.500 1.00 0.00 O ATOM 92 OE2 GLU A 10 -7.787 -11.968 -9.965 1.00 0.00 O ATOM 0 H GLU A 10 -8.637 -11.993 -3.924 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.545 -10.592 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.975 -12.732 -5.997 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.150 -11.551 -6.541 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.304 -10.508 -7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.297 -11.877 -7.522 1.00 0.00 H new ATOM 99 N LYS A 11 -7.548 -8.318 -5.291 1.00 0.00 N ATOM 100 CA LYS A 11 -8.085 -6.970 -5.428 1.00 0.00 C ATOM 101 C LYS A 11 -8.240 -6.593 -6.898 1.00 0.00 C ATOM 102 O LYS A 11 -7.530 -7.094 -7.770 1.00 0.00 O ATOM 103 CB LYS A 11 -7.174 -5.961 -4.725 1.00 0.00 C ATOM 104 CG LYS A 11 -7.143 -6.119 -3.215 1.00 0.00 C ATOM 105 CD LYS A 11 -8.323 -5.425 -2.557 1.00 0.00 C ATOM 106 CE LYS A 11 -7.977 -4.943 -1.157 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.029 -6.049 -0.161 1.00 0.00 N ATOM 0 H LYS A 11 -6.551 -8.354 -5.078 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.069 -6.949 -4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.161 -6.066 -5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.506 -4.952 -4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.154 -7.178 -2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.213 -5.706 -2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.635 -4.578 -3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.169 -6.111 -2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.979 -4.504 -1.160 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.671 -4.156 -0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.566 -5.746 0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.021 -6.293 0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.537 -6.882 -0.542 1.00 0.00 H new ATOM 121 N PRO A 12 -9.189 -5.689 -7.181 1.00 0.00 N ATOM 122 CA PRO A 12 -9.458 -5.223 -8.545 1.00 0.00 C ATOM 123 C PRO A 12 -8.330 -4.356 -9.094 1.00 0.00 C ATOM 124 O PRO A 12 -7.865 -4.562 -10.216 1.00 0.00 O ATOM 125 CB PRO A 12 -10.739 -4.401 -8.394 1.00 0.00 C ATOM 126 CG PRO A 12 -10.734 -3.949 -6.974 1.00 0.00 C ATOM 127 CD PRO A 12 -10.073 -5.051 -6.192 1.00 0.00 C ATOM 0 HA PRO A 12 -9.548 -6.051 -9.248 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.749 -3.553 -9.079 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.622 -5.000 -8.616 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.189 -3.011 -6.865 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.749 -3.771 -6.617 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.511 -4.660 -5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.804 -5.755 -5.793 1.00 0.00 H new ATOM 135 N TYR A 13 -7.894 -3.387 -8.298 1.00 0.00 N ATOM 136 CA TYR A 13 -6.821 -2.487 -8.705 1.00 0.00 C ATOM 137 C TYR A 13 -5.506 -2.866 -8.031 1.00 0.00 C ATOM 138 O TYR A 13 -5.483 -3.260 -6.864 1.00 0.00 O ATOM 139 CB TYR A 13 -7.183 -1.041 -8.364 1.00 0.00 C ATOM 140 CG TYR A 13 -8.597 -0.664 -8.746 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.888 -0.177 -10.015 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.641 -0.795 -7.840 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.178 0.169 -10.369 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.935 -0.453 -8.185 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.198 0.029 -9.451 1.00 0.00 C ATOM 146 OH TYR A 13 -12.484 0.372 -9.798 1.00 0.00 O ATOM 0 H TYR A 13 -8.267 -3.204 -7.366 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.695 -2.579 -9.784 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.051 -0.885 -7.293 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.488 -0.372 -8.871 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.092 -0.067 -10.737 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.438 -1.171 -6.848 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.387 0.547 -11.359 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.735 -0.562 -7.468 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.082 0.212 -9.038 1.00 0.00 H new ATOM 156 N LYS A 14 -4.411 -2.745 -8.774 1.00 0.00 N ATOM 157 CA LYS A 14 -3.091 -3.072 -8.250 1.00 0.00 C ATOM 158 C LYS A 14 -2.053 -2.057 -8.718 1.00 0.00 C ATOM 159 O LYS A 14 -2.111 -1.569 -9.848 1.00 0.00 O ATOM 160 CB LYS A 14 -2.679 -4.478 -8.691 1.00 0.00 C ATOM 161 CG LYS A 14 -3.663 -5.558 -8.277 1.00 0.00 C ATOM 162 CD LYS A 14 -4.727 -5.780 -9.339 1.00 0.00 C ATOM 163 CE LYS A 14 -5.234 -7.214 -9.329 1.00 0.00 C ATOM 164 NZ LYS A 14 -6.482 -7.366 -10.128 1.00 0.00 N ATOM 0 H LYS A 14 -4.412 -2.423 -9.742 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.141 -3.039 -7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.572 -4.493 -9.776 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.700 -4.709 -8.271 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.127 -6.490 -8.097 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.139 -5.277 -7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.560 -5.097 -9.169 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.317 -5.545 -10.321 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.464 -7.874 -9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.420 -7.526 -8.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.469 -8.282 -10.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.306 -7.325 -9.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.543 -6.598 -10.826 1.00 0.00 H new ATOM 178 N CYS A 15 -1.103 -1.743 -7.844 1.00 0.00 N ATOM 179 CA CYS A 15 -0.051 -0.786 -8.168 1.00 0.00 C ATOM 180 C CYS A 15 0.936 -1.381 -9.168 1.00 0.00 C ATOM 181 O CYS A 15 1.103 -2.599 -9.243 1.00 0.00 O ATOM 182 CB CYS A 15 0.688 -0.360 -6.898 1.00 0.00 C ATOM 183 SG CYS A 15 1.750 1.105 -7.112 1.00 0.00 S ATOM 0 H CYS A 15 -1.040 -2.137 -6.905 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.517 0.089 -8.621 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.043 -0.154 -6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.300 -1.192 -6.550 1.00 0.00 H new ATOM 188 N VAL A 16 1.589 -0.513 -9.934 1.00 0.00 N ATOM 189 CA VAL A 16 2.561 -0.952 -10.929 1.00 0.00 C ATOM 190 C VAL A 16 3.987 -0.719 -10.444 1.00 0.00 C ATOM 191 O VAL A 16 4.944 -1.208 -11.043 1.00 0.00 O ATOM 192 CB VAL A 16 2.360 -0.221 -12.270 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.669 1.261 -12.122 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.225 -0.849 -13.353 1.00 0.00 C ATOM 0 H VAL A 16 1.463 0.498 -9.885 1.00 0.00 H new ATOM 0 HA VAL A 16 2.401 -2.020 -11.078 1.00 0.00 H new ATOM 0 HB VAL A 16 1.316 -0.322 -12.566 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.521 1.761 -13.079 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.004 1.699 -11.378 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.704 1.387 -11.803 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.071 -0.321 -14.294 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.274 -0.780 -13.066 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.950 -1.897 -13.476 1.00 0.00 H new ATOM 204 N GLU A 17 4.121 0.032 -9.355 1.00 0.00 N ATOM 205 CA GLU A 17 5.432 0.330 -8.790 1.00 0.00 C ATOM 206 C GLU A 17 5.885 -0.783 -7.849 1.00 0.00 C ATOM 207 O GLU A 17 7.049 -1.185 -7.860 1.00 0.00 O ATOM 208 CB GLU A 17 5.397 1.664 -8.040 1.00 0.00 C ATOM 209 CG GLU A 17 5.390 2.877 -8.955 1.00 0.00 C ATOM 210 CD GLU A 17 6.787 3.364 -9.288 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.720 2.535 -9.285 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.946 4.575 -9.550 1.00 0.00 O ATOM 0 H GLU A 17 3.339 0.445 -8.847 1.00 0.00 H new ATOM 0 HA GLU A 17 6.146 0.401 -9.611 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.510 1.692 -7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.262 1.723 -7.380 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.866 2.628 -9.878 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.832 3.683 -8.479 1.00 0.00 H new ATOM 219 N CYS A 18 4.957 -1.277 -7.036 1.00 0.00 N ATOM 220 CA CYS A 18 5.259 -2.342 -6.088 1.00 0.00 C ATOM 221 C CYS A 18 4.363 -3.554 -6.329 1.00 0.00 C ATOM 222 O CYS A 18 4.808 -4.697 -6.234 1.00 0.00 O ATOM 223 CB CYS A 18 5.084 -1.841 -4.653 1.00 0.00 C ATOM 224 SG CYS A 18 3.480 -1.038 -4.337 1.00 0.00 S ATOM 0 H CYS A 18 3.989 -0.956 -7.015 1.00 0.00 H new ATOM 0 HA CYS A 18 6.296 -2.643 -6.236 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.198 -2.682 -3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.883 -1.135 -4.426 1.00 0.00 H new ATOM 229 N GLY A 19 3.097 -3.295 -6.641 1.00 0.00 N ATOM 230 CA GLY A 19 2.158 -4.373 -6.890 1.00 0.00 C ATOM 231 C GLY A 19 1.107 -4.489 -5.804 1.00 0.00 C ATOM 232 O GLY A 19 0.404 -5.496 -5.715 1.00 0.00 O ATOM 0 H GLY A 19 2.705 -2.357 -6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.668 -4.209 -7.850 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.702 -5.314 -6.967 1.00 0.00 H new ATOM 236 N LYS A 20 0.999 -3.457 -4.974 1.00 0.00 N ATOM 237 CA LYS A 20 0.027 -3.447 -3.887 1.00 0.00 C ATOM 238 C LYS A 20 -1.395 -3.558 -4.428 1.00 0.00 C ATOM 239 O LYS A 20 -1.696 -3.067 -5.515 1.00 0.00 O ATOM 240 CB LYS A 20 0.171 -2.168 -3.059 1.00 0.00 C ATOM 241 CG LYS A 20 -0.338 -2.306 -1.634 1.00 0.00 C ATOM 242 CD LYS A 20 0.594 -3.159 -0.790 1.00 0.00 C ATOM 243 CE LYS A 20 1.859 -2.400 -0.416 1.00 0.00 C ATOM 244 NZ LYS A 20 1.702 -1.660 0.867 1.00 0.00 N ATOM 0 H LYS A 20 1.573 -2.616 -5.033 1.00 0.00 H new ATOM 0 HA LYS A 20 0.223 -4.309 -3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.221 -1.877 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.371 -1.362 -3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.436 -1.318 -1.184 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.333 -2.752 -1.643 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.078 -3.477 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.859 -4.062 -1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.691 -3.099 -0.333 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.111 -1.699 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.585 -1.156 1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.925 -0.975 0.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.487 -2.332 1.631 1.00 0.00 H new ATOM 258 N GLY A 21 -2.267 -4.205 -3.661 1.00 0.00 N ATOM 259 CA GLY A 21 -3.647 -4.367 -4.080 1.00 0.00 C ATOM 260 C GLY A 21 -4.607 -3.543 -3.244 1.00 0.00 C ATOM 261 O GLY A 21 -4.582 -3.606 -2.015 1.00 0.00 O ATOM 0 H GLY A 21 -2.042 -4.620 -2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.742 -4.079 -5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.923 -5.419 -4.013 1.00 0.00 H new ATOM 265 N TYR A 22 -5.453 -2.768 -3.912 1.00 0.00 N ATOM 266 CA TYR A 22 -6.423 -1.925 -3.223 1.00 0.00 C ATOM 267 C TYR A 22 -7.846 -2.271 -3.650 1.00 0.00 C ATOM 268 O TYR A 22 -8.091 -2.640 -4.799 1.00 0.00 O ATOM 269 CB TYR A 22 -6.138 -0.449 -3.505 1.00 0.00 C ATOM 270 CG TYR A 22 -4.969 0.103 -2.722 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.665 -0.068 -3.170 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.167 0.796 -1.534 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.593 0.434 -2.457 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.102 1.303 -0.816 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.816 1.118 -1.281 1.00 0.00 C ATOM 276 OH TYR A 22 -1.751 1.621 -0.569 1.00 0.00 O ATOM 0 H TYR A 22 -5.487 -2.706 -4.930 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.330 -2.108 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.943 -0.322 -4.570 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.028 0.135 -3.272 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.486 -0.602 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.172 0.941 -1.166 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.586 0.291 -2.819 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.275 1.841 0.104 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.080 2.076 0.234 1.00 0.00 H new ATOM 286 N LYS A 23 -8.783 -2.148 -2.716 1.00 0.00 N ATOM 287 CA LYS A 23 -10.184 -2.445 -2.993 1.00 0.00 C ATOM 288 C LYS A 23 -10.765 -1.447 -3.990 1.00 0.00 C ATOM 289 O LYS A 23 -11.577 -1.808 -4.842 1.00 0.00 O ATOM 290 CB LYS A 23 -10.998 -2.420 -1.697 1.00 0.00 C ATOM 291 CG LYS A 23 -12.498 -2.499 -1.920 1.00 0.00 C ATOM 292 CD LYS A 23 -12.980 -3.940 -1.957 1.00 0.00 C ATOM 293 CE LYS A 23 -12.959 -4.499 -3.371 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.047 -3.925 -4.211 1.00 0.00 N ATOM 0 H LYS A 23 -8.598 -1.845 -1.760 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.239 -3.442 -3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.688 -3.254 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.768 -1.505 -1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.014 -1.962 -1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.754 -2.004 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.349 -4.552 -1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.993 -3.996 -1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.994 -4.286 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.062 -5.583 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.186 -4.520 -5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.929 -3.891 -3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.786 -2.963 -4.507 1.00 0.00 H new ATOM 308 N ARG A 24 -10.342 -0.192 -3.879 1.00 0.00 N ATOM 309 CA ARG A 24 -10.820 0.857 -4.771 1.00 0.00 C ATOM 310 C ARG A 24 -9.656 1.528 -5.494 1.00 0.00 C ATOM 311 O ARG A 24 -8.520 1.504 -5.019 1.00 0.00 O ATOM 312 CB ARG A 24 -11.616 1.900 -3.986 1.00 0.00 C ATOM 313 CG ARG A 24 -10.953 2.318 -2.683 1.00 0.00 C ATOM 314 CD ARG A 24 -11.760 3.389 -1.966 1.00 0.00 C ATOM 315 NE ARG A 24 -12.999 2.857 -1.405 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.128 2.740 -2.096 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.173 3.115 -3.367 1.00 0.00 N ATOM 318 NH2 ARG A 24 -15.214 2.246 -1.516 1.00 0.00 N ATOM 0 H ARG A 24 -9.669 0.123 -3.180 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.471 0.398 -5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.758 2.782 -4.611 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.606 1.500 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.843 1.449 -2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.950 2.693 -2.888 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.158 3.823 -1.168 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.994 4.194 -2.663 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.998 2.559 -0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.340 3.494 -3.817 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.041 3.024 -3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.183 1.956 -0.539 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.080 2.157 -2.047 1.00 0.00 H new ATOM 332 N ARG A 25 -9.946 2.125 -6.646 1.00 0.00 N ATOM 333 CA ARG A 25 -8.924 2.801 -7.435 1.00 0.00 C ATOM 334 C ARG A 25 -8.487 4.099 -6.762 1.00 0.00 C ATOM 335 O ARG A 25 -7.310 4.461 -6.793 1.00 0.00 O ATOM 336 CB ARG A 25 -9.447 3.096 -8.842 1.00 0.00 C ATOM 337 CG ARG A 25 -8.358 3.484 -9.828 1.00 0.00 C ATOM 338 CD ARG A 25 -8.921 3.698 -11.225 1.00 0.00 C ATOM 339 NE ARG A 25 -9.457 5.046 -11.398 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.694 5.394 -11.063 1.00 0.00 C ATOM 341 NH1 ARG A 25 -11.519 4.498 -10.539 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.108 6.640 -11.252 1.00 0.00 N ATOM 0 H ARG A 25 -10.881 2.154 -7.053 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.060 2.140 -7.506 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.969 2.216 -9.218 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.179 3.902 -8.787 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.867 4.396 -9.489 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.597 2.704 -9.857 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.138 3.522 -11.962 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.708 2.968 -11.415 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.847 5.759 -11.798 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.204 3.539 -10.392 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.469 4.768 -10.282 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.476 7.332 -11.655 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.058 6.906 -10.994 1.00 0.00 H new ATOM 356 N LEU A 26 -9.441 4.795 -6.154 1.00 0.00 N ATOM 357 CA LEU A 26 -9.156 6.053 -5.473 1.00 0.00 C ATOM 358 C LEU A 26 -8.062 5.869 -4.426 1.00 0.00 C ATOM 359 O LEU A 26 -7.119 6.657 -4.354 1.00 0.00 O ATOM 360 CB LEU A 26 -10.423 6.597 -4.812 1.00 0.00 C ATOM 361 CG LEU A 26 -10.450 8.103 -4.551 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.372 8.491 -3.551 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.275 8.874 -5.852 1.00 0.00 C ATOM 0 H LEU A 26 -10.420 4.509 -6.119 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.806 6.769 -6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.275 6.342 -5.442 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.563 6.081 -3.862 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.420 8.361 -4.127 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.407 9.567 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.542 7.966 -2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.394 8.219 -3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.297 9.944 -5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.319 8.611 -6.305 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.084 8.620 -6.537 1.00 0.00 H new ATOM 375 N ASP A 27 -8.193 4.822 -3.618 1.00 0.00 N ATOM 376 CA ASP A 27 -7.214 4.533 -2.577 1.00 0.00 C ATOM 377 C ASP A 27 -5.819 4.370 -3.173 1.00 0.00 C ATOM 378 O ASP A 27 -4.888 5.087 -2.804 1.00 0.00 O ATOM 379 CB ASP A 27 -7.608 3.266 -1.815 1.00 0.00 C ATOM 380 CG ASP A 27 -8.651 3.533 -0.748 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.035 4.708 -0.575 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.082 2.566 -0.085 1.00 0.00 O ATOM 0 H ASP A 27 -8.967 4.160 -3.664 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.197 5.374 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.993 2.527 -2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.721 2.833 -1.352 1.00 0.00 H new ATOM 387 N LEU A 28 -5.682 3.423 -4.093 1.00 0.00 N ATOM 388 CA LEU A 28 -4.400 3.165 -4.740 1.00 0.00 C ATOM 389 C LEU A 28 -3.875 4.420 -5.430 1.00 0.00 C ATOM 390 O LEU A 28 -2.681 4.714 -5.381 1.00 0.00 O ATOM 391 CB LEU A 28 -4.538 2.031 -5.757 1.00 0.00 C ATOM 392 CG LEU A 28 -3.392 1.883 -6.758 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.330 0.938 -6.218 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.915 1.389 -8.099 1.00 0.00 C ATOM 0 H LEU A 28 -6.442 2.821 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.687 2.870 -3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.641 1.092 -5.213 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.463 2.180 -6.314 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.937 2.862 -6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.522 0.845 -6.944 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.933 1.333 -5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.772 -0.042 -6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.085 1.290 -8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.397 0.420 -7.967 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.638 2.103 -8.493 1.00 0.00 H new ATOM 406 N ASP A 29 -4.776 5.157 -6.070 1.00 0.00 N ATOM 407 CA ASP A 29 -4.405 6.383 -6.767 1.00 0.00 C ATOM 408 C ASP A 29 -3.630 7.319 -5.845 1.00 0.00 C ATOM 409 O ASP A 29 -2.741 8.048 -6.287 1.00 0.00 O ATOM 410 CB ASP A 29 -5.653 7.090 -7.300 1.00 0.00 C ATOM 411 CG ASP A 29 -6.001 6.662 -8.712 1.00 0.00 C ATOM 412 OD1 ASP A 29 -5.077 6.291 -9.465 1.00 0.00 O ATOM 413 OD2 ASP A 29 -7.199 6.698 -9.063 1.00 0.00 O ATOM 0 H ASP A 29 -5.768 4.927 -6.121 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.763 6.115 -7.606 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.496 6.880 -6.641 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.493 8.168 -7.279 1.00 0.00 H new ATOM 418 N PHE A 30 -3.974 7.295 -4.561 1.00 0.00 N ATOM 419 CA PHE A 30 -3.312 8.143 -3.577 1.00 0.00 C ATOM 420 C PHE A 30 -2.036 7.484 -3.062 1.00 0.00 C ATOM 421 O PHE A 30 -1.170 8.146 -2.487 1.00 0.00 O ATOM 422 CB PHE A 30 -4.255 8.437 -2.408 1.00 0.00 C ATOM 423 CG PHE A 30 -4.014 9.772 -1.764 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.893 9.985 -0.979 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.910 10.813 -1.942 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.668 11.212 -0.385 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.690 12.043 -1.351 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.568 12.242 -0.570 1.00 0.00 C ATOM 0 H PHE A 30 -4.707 6.698 -4.178 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.045 9.081 -4.064 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.285 8.394 -2.763 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.144 7.655 -1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.186 9.182 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.790 10.662 -2.549 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.789 11.365 0.223 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.395 12.848 -1.500 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.395 13.201 -0.105 1.00 0.00 H new ATOM 438 N HIS A 31 -1.926 6.176 -3.271 1.00 0.00 N ATOM 439 CA HIS A 31 -0.756 5.426 -2.828 1.00 0.00 C ATOM 440 C HIS A 31 0.449 5.725 -3.716 1.00 0.00 C ATOM 441 O HIS A 31 1.546 5.981 -3.221 1.00 0.00 O ATOM 442 CB HIS A 31 -1.052 3.926 -2.838 1.00 0.00 C ATOM 443 CG HIS A 31 0.167 3.077 -3.032 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.061 2.801 -2.020 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.635 2.440 -4.131 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.029 2.033 -2.488 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.793 1.798 -3.766 1.00 0.00 N ATOM 0 H HIS A 31 -2.633 5.613 -3.744 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.521 5.735 -1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.530 3.652 -1.897 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.766 3.710 -3.633 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.987 3.137 -1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.182 2.437 -5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.870 1.661 -1.922 1.00 0.00 H new ATOM 455 N GLN A 32 0.235 5.690 -5.027 1.00 0.00 N ATOM 456 CA GLN A 32 1.304 5.955 -5.982 1.00 0.00 C ATOM 457 C GLN A 32 2.079 7.210 -5.596 1.00 0.00 C ATOM 458 O GLN A 32 3.228 7.391 -6.002 1.00 0.00 O ATOM 459 CB GLN A 32 0.730 6.109 -7.392 1.00 0.00 C ATOM 460 CG GLN A 32 0.203 4.810 -7.980 1.00 0.00 C ATOM 461 CD GLN A 32 -0.835 5.037 -9.060 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.791 6.035 -9.781 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.779 4.110 -9.179 1.00 0.00 N ATOM 0 H GLN A 32 -0.668 5.481 -5.452 1.00 0.00 H new ATOM 0 HA GLN A 32 1.989 5.108 -5.967 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.077 6.841 -7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.503 6.508 -8.048 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.034 4.240 -8.395 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.233 4.206 -7.184 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.778 3.299 -8.561 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.505 4.209 -9.889 1.00 0.00 H new ATOM 472 N ARG A 33 1.444 8.074 -4.811 1.00 0.00 N ATOM 473 CA ARG A 33 2.075 9.313 -4.371 1.00 0.00 C ATOM 474 C ARG A 33 3.486 9.052 -3.854 1.00 0.00 C ATOM 475 O ARG A 33 4.424 9.778 -4.183 1.00 0.00 O ATOM 476 CB ARG A 33 1.235 9.978 -3.279 1.00 0.00 C ATOM 477 CG ARG A 33 -0.177 10.324 -3.723 1.00 0.00 C ATOM 478 CD ARG A 33 -0.245 11.716 -4.332 1.00 0.00 C ATOM 479 NE ARG A 33 0.053 11.702 -5.762 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.293 12.678 -6.594 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.945 13.739 -6.142 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.015 12.593 -7.882 1.00 0.00 N ATOM 0 H ARG A 33 0.493 7.939 -4.467 1.00 0.00 H new ATOM 0 HA ARG A 33 2.140 9.982 -5.229 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.183 9.313 -2.417 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.737 10.888 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.520 9.590 -4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.852 10.266 -2.869 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.239 12.133 -4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.461 12.370 -3.821 1.00 0.00 H new ATOM 0 HE ARG A 33 0.554 10.899 -6.142 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.183 13.808 -5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.209 14.487 -6.783 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.518 11.778 -8.233 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.251 13.343 -8.521 1.00 0.00 H new ATOM 496 N VAL A 34 3.629 8.009 -3.042 1.00 0.00 N ATOM 497 CA VAL A 34 4.926 7.651 -2.479 1.00 0.00 C ATOM 498 C VAL A 34 5.932 7.330 -3.579 1.00 0.00 C ATOM 499 O VAL A 34 7.116 7.650 -3.464 1.00 0.00 O ATOM 500 CB VAL A 34 4.812 6.441 -1.534 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.675 6.642 -0.543 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.616 5.159 -2.330 1.00 0.00 C ATOM 0 H VAL A 34 2.863 7.397 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 34 5.275 8.514 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 34 5.741 6.353 -0.971 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.610 5.777 0.116 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.863 7.537 0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.736 6.757 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.537 4.314 -1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.703 5.234 -2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.467 5.010 -2.995 1.00 0.00 H new ATOM 512 N HIS A 35 5.454 6.696 -4.645 1.00 0.00 N ATOM 513 CA HIS A 35 6.312 6.333 -5.767 1.00 0.00 C ATOM 514 C HIS A 35 6.685 7.564 -6.587 1.00 0.00 C ATOM 515 O HIS A 35 7.810 7.682 -7.074 1.00 0.00 O ATOM 516 CB HIS A 35 5.615 5.304 -6.657 1.00 0.00 C ATOM 517 CG HIS A 35 5.436 3.969 -6.003 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.493 3.177 -5.608 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.314 3.287 -5.674 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.029 2.065 -5.066 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.709 2.108 -5.093 1.00 0.00 N ATOM 0 H HIS A 35 4.477 6.423 -4.755 1.00 0.00 H new ATOM 0 HA HIS A 35 7.226 5.895 -5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.638 5.690 -6.948 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.193 5.176 -7.572 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.479 3.413 -5.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.297 3.611 -5.838 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.627 1.258 -4.669 1.00 0.00 H new ATOM 529 N THR A 36 5.733 8.480 -6.737 1.00 0.00 N ATOM 530 CA THR A 36 5.960 9.701 -7.500 1.00 0.00 C ATOM 531 C THR A 36 6.867 10.663 -6.741 1.00 0.00 C ATOM 532 O THR A 36 6.393 11.524 -6.000 1.00 0.00 O ATOM 533 CB THR A 36 4.634 10.413 -7.827 1.00 0.00 C ATOM 534 OG1 THR A 36 3.960 10.774 -6.617 1.00 0.00 O ATOM 535 CG2 THR A 36 3.734 9.521 -8.669 1.00 0.00 C ATOM 0 H THR A 36 4.797 8.399 -6.340 1.00 0.00 H new ATOM 0 HA THR A 36 6.445 9.407 -8.431 1.00 0.00 H new ATOM 0 HB THR A 36 4.862 11.314 -8.397 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.510 10.517 -5.847 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.804 10.045 -8.887 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.238 9.273 -9.603 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.514 8.605 -8.121 1.00 0.00 H new ATOM 543 N GLY A 37 8.174 10.511 -6.930 1.00 0.00 N ATOM 544 CA GLY A 37 9.126 11.374 -6.256 1.00 0.00 C ATOM 545 C GLY A 37 9.314 11.003 -4.798 1.00 0.00 C ATOM 546 O GLY A 37 8.916 11.751 -3.906 1.00 0.00 O ATOM 0 H GLY A 37 8.590 9.806 -7.538 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.087 11.320 -6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.786 12.407 -6.324 1.00 0.00 H new ATOM 550 N GLU A 38 9.919 9.845 -4.556 1.00 0.00 N ATOM 551 CA GLU A 38 10.155 9.377 -3.196 1.00 0.00 C ATOM 552 C GLU A 38 11.234 10.212 -2.512 1.00 0.00 C ATOM 553 O GLU A 38 11.219 10.391 -1.294 1.00 0.00 O ATOM 554 CB GLU A 38 10.565 7.902 -3.204 1.00 0.00 C ATOM 555 CG GLU A 38 10.581 7.267 -1.824 1.00 0.00 C ATOM 556 CD GLU A 38 10.563 5.752 -1.878 1.00 0.00 C ATOM 557 OE1 GLU A 38 9.745 5.196 -2.642 1.00 0.00 O ATOM 558 OE2 GLU A 38 11.365 5.122 -1.159 1.00 0.00 O ATOM 0 H GLU A 38 10.254 9.214 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 38 9.226 9.486 -2.636 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.878 7.346 -3.842 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.556 7.812 -3.648 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.470 7.597 -1.287 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.718 7.617 -1.257 1.00 0.00 H new ATOM 565 N LYS A 39 12.171 10.721 -3.306 1.00 0.00 N ATOM 566 CA LYS A 39 13.258 11.538 -2.780 1.00 0.00 C ATOM 567 C LYS A 39 13.382 12.845 -3.557 1.00 0.00 C ATOM 568 O LYS A 39 13.021 12.916 -4.733 1.00 0.00 O ATOM 569 CB LYS A 39 14.579 10.768 -2.843 1.00 0.00 C ATOM 570 CG LYS A 39 15.643 11.307 -1.903 1.00 0.00 C ATOM 571 CD LYS A 39 16.849 10.385 -1.838 1.00 0.00 C ATOM 572 CE LYS A 39 17.844 10.690 -2.948 1.00 0.00 C ATOM 573 NZ LYS A 39 18.879 9.626 -3.073 1.00 0.00 N ATOM 0 H LYS A 39 12.199 10.582 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 39 13.031 11.774 -1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.391 9.721 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.959 10.798 -3.864 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.958 12.296 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.221 11.427 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.338 10.492 -0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.521 9.349 -1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.312 10.793 -3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.328 11.646 -2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.538 9.871 -3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.404 9.545 -2.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.419 8.718 -3.288 1.00 0.00 H new ATOM 587 N LEU A 40 13.895 13.875 -2.895 1.00 0.00 N ATOM 588 CA LEU A 40 14.068 15.180 -3.525 1.00 0.00 C ATOM 589 C LEU A 40 15.366 15.230 -4.326 1.00 0.00 C ATOM 590 O LEU A 40 16.288 14.452 -4.082 1.00 0.00 O ATOM 591 CB LEU A 40 14.066 16.284 -2.466 1.00 0.00 C ATOM 592 CG LEU A 40 15.331 16.398 -1.614 1.00 0.00 C ATOM 593 CD1 LEU A 40 16.327 17.347 -2.262 1.00 0.00 C ATOM 594 CD2 LEU A 40 14.985 16.865 -0.207 1.00 0.00 C ATOM 0 H LEU A 40 14.199 13.833 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 40 13.234 15.340 -4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 40 13.901 17.239 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 40 13.218 16.121 -1.801 1.00 0.00 H new ATOM 0 HG LEU A 40 15.791 15.412 -1.546 1.00 0.00 H new ATOM 0 HD11 LEU A 40 17.221 17.416 -1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 40 16.598 16.972 -3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 40 15.877 18.335 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 40 15.897 16.941 0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 40 14.502 17.841 -0.256 1.00 0.00 H new ATOM 0 HD23 LEU A 40 14.308 16.148 0.258 1.00 0.00 H new ATOM 606 N SER A 41 15.430 16.152 -5.281 1.00 0.00 N ATOM 607 CA SER A 41 16.613 16.303 -6.119 1.00 0.00 C ATOM 608 C SER A 41 17.618 17.253 -5.475 1.00 0.00 C ATOM 609 O SER A 41 17.325 18.427 -5.253 1.00 0.00 O ATOM 610 CB SER A 41 16.221 16.821 -7.504 1.00 0.00 C ATOM 611 OG SER A 41 15.825 18.181 -7.447 1.00 0.00 O ATOM 0 H SER A 41 14.676 16.806 -5.494 1.00 0.00 H new ATOM 0 HA SER A 41 17.080 15.324 -6.224 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.063 16.713 -8.188 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.406 16.218 -7.904 1.00 0.00 H new ATOM 0 HG SER A 41 16.292 18.627 -6.710 1.00 0.00 H new ATOM 617 N GLY A 42 18.805 16.735 -5.176 1.00 0.00 N ATOM 618 CA GLY A 42 19.836 17.549 -4.559 1.00 0.00 C ATOM 619 C GLY A 42 21.145 16.802 -4.396 1.00 0.00 C ATOM 620 O GLY A 42 22.158 17.140 -5.010 1.00 0.00 O ATOM 0 H GLY A 42 19.071 15.766 -5.350 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.003 18.440 -5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.491 17.888 -3.582 1.00 0.00 H new ATOM 624 N PRO A 43 21.136 15.762 -3.550 1.00 0.00 N ATOM 625 CA PRO A 43 22.324 14.945 -3.287 1.00 0.00 C ATOM 626 C PRO A 43 22.717 14.090 -4.487 1.00 0.00 C ATOM 627 O PRO A 43 23.896 13.978 -4.822 1.00 0.00 O ATOM 628 CB PRO A 43 21.892 14.057 -2.117 1.00 0.00 C ATOM 629 CG PRO A 43 20.408 13.978 -2.229 1.00 0.00 C ATOM 630 CD PRO A 43 19.964 15.303 -2.784 1.00 0.00 C ATOM 0 HA PRO A 43 23.201 15.557 -3.075 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.347 13.069 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.195 14.486 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.109 13.160 -2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.953 13.790 -1.257 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.085 15.198 -3.419 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.703 16.004 -1.991 1.00 0.00 H new ATOM 638 N SER A 44 21.721 13.490 -5.132 1.00 0.00 N ATOM 639 CA SER A 44 21.964 12.643 -6.294 1.00 0.00 C ATOM 640 C SER A 44 20.654 12.295 -6.995 1.00 0.00 C ATOM 641 O SER A 44 19.593 12.263 -6.372 1.00 0.00 O ATOM 642 CB SER A 44 22.688 11.361 -5.875 1.00 0.00 C ATOM 643 OG SER A 44 21.882 10.580 -5.010 1.00 0.00 O ATOM 0 H SER A 44 20.739 13.575 -4.870 1.00 0.00 H new ATOM 0 HA SER A 44 22.594 13.196 -6.991 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.946 10.780 -6.760 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.623 11.614 -5.376 1.00 0.00 H new ATOM 0 HG SER A 44 22.366 9.766 -4.758 1.00 0.00 H new ATOM 649 N SER A 45 20.738 12.033 -8.296 1.00 0.00 N ATOM 650 CA SER A 45 19.560 11.691 -9.084 1.00 0.00 C ATOM 651 C SER A 45 19.949 10.880 -10.317 1.00 0.00 C ATOM 652 O SER A 45 20.825 11.276 -11.083 1.00 0.00 O ATOM 653 CB SER A 45 18.818 12.960 -9.508 1.00 0.00 C ATOM 654 OG SER A 45 18.151 13.552 -8.406 1.00 0.00 O ATOM 0 H SER A 45 21.609 12.051 -8.826 1.00 0.00 H new ATOM 0 HA SER A 45 18.901 11.084 -8.463 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.524 13.672 -9.936 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.096 12.720 -10.288 1.00 0.00 H new ATOM 0 HG SER A 45 18.429 13.107 -7.578 1.00 0.00 H new ATOM 660 N GLY A 46 19.288 9.741 -10.500 1.00 0.00 N ATOM 661 CA GLY A 46 19.577 8.891 -11.640 1.00 0.00 C ATOM 662 C GLY A 46 19.579 7.418 -11.280 1.00 0.00 C ATOM 663 O GLY A 46 20.241 7.039 -10.315 1.00 0.00 O ATOM 0 H GLY A 46 18.558 9.392 -9.879 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.837 9.070 -12.420 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.548 9.162 -12.054 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.093 0.995 -5.142 1.00 0.00 ZN