USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 Single : A 6 THR OG1 : rot -160:sc= -0.127 USER MOD Single : A 12 THR OG1 : rot -119:sc= -2.31! USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0186 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.551 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc=3.01e-05 USER MOD Single : A 28 SER OG : rot 180:sc= -0.083 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -0.481 6.100 1.479 1.00 0.00 N ATOM 22 CA CYS A 2 -1.939 6.093 1.416 1.00 0.00 C ATOM 23 C CYS A 2 -2.515 7.391 1.969 1.00 0.00 C ATOM 24 O CYS A 2 -2.546 7.605 3.181 1.00 0.00 O ATOM 25 CB CYS A 2 -2.503 4.898 2.187 1.00 0.00 C ATOM 26 SG CYS A 2 -2.452 3.329 1.261 1.00 0.00 S ATOM 0 HA CYS A 2 -2.229 6.006 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.942 4.779 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.535 5.112 2.464 1.00 0.00 H new ATOM 31 N ASP A 3 -2.965 8.255 1.065 1.00 0.00 N ATOM 32 CA ASP A 3 -3.539 9.539 1.447 1.00 0.00 C ATOM 33 C ASP A 3 -4.739 9.348 2.369 1.00 0.00 C ATOM 34 O ASP A 3 -5.249 8.237 2.519 1.00 0.00 O ATOM 35 CB ASP A 3 -3.959 10.318 0.200 1.00 0.00 C ATOM 36 CG ASP A 3 -3.355 11.708 0.153 1.00 0.00 C ATOM 37 OD1 ASP A 3 -3.161 12.309 1.231 1.00 0.00 O ATOM 38 OD2 ASP A 3 -3.077 12.197 -0.963 1.00 0.00 O ATOM 0 H ASP A 3 -2.943 8.088 0.059 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.779 10.105 1.986 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.658 9.764 -0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.046 10.397 0.173 1.00 0.00 H new ATOM 43 N ALA A 4 -5.184 10.439 2.984 1.00 0.00 N ATOM 44 CA ALA A 4 -6.324 10.396 3.891 1.00 0.00 C ATOM 45 C ALA A 4 -7.572 9.879 3.182 1.00 0.00 C ATOM 46 O ALA A 4 -8.471 9.323 3.813 1.00 0.00 O ATOM 47 CB ALA A 4 -6.578 11.775 4.479 1.00 0.00 C ATOM 0 H ALA A 4 -4.771 11.365 2.870 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.089 9.705 4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.432 11.731 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.696 12.104 5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.788 12.480 3.675 1.00 0.00 H new ATOM 53 N ALA A 5 -7.617 10.064 1.866 1.00 0.00 N ATOM 54 CA ALA A 5 -8.752 9.614 1.069 1.00 0.00 C ATOM 55 C ALA A 5 -8.294 8.723 -0.082 1.00 0.00 C ATOM 56 O ALA A 5 -8.655 8.949 -1.238 1.00 0.00 O ATOM 57 CB ALA A 5 -9.532 10.809 0.541 1.00 0.00 C ATOM 0 H ALA A 5 -6.880 10.522 1.330 1.00 0.00 H new ATOM 0 HA ALA A 5 -9.407 9.024 1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.377 10.459 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.898 11.403 1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.881 11.422 -0.082 1.00 0.00 H new ATOM 63 N THR A 6 -7.497 7.709 0.242 1.00 0.00 N ATOM 64 CA THR A 6 -6.989 6.784 -0.764 1.00 0.00 C ATOM 65 C THR A 6 -7.064 5.342 -0.271 1.00 0.00 C ATOM 66 O THR A 6 -7.962 4.592 -0.655 1.00 0.00 O ATOM 67 CB THR A 6 -5.533 7.115 -1.147 1.00 0.00 C ATOM 68 OG1 THR A 6 -5.461 8.435 -1.699 1.00 0.00 O ATOM 69 CG2 THR A 6 -4.992 6.111 -2.156 1.00 0.00 C ATOM 0 H THR A 6 -7.189 7.508 1.193 1.00 0.00 H new ATOM 0 HA THR A 6 -7.620 6.895 -1.646 1.00 0.00 H new ATOM 0 HB THR A 6 -4.924 7.062 -0.244 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.636 8.527 -2.221 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.963 6.368 -2.409 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.021 5.110 -1.725 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.604 6.135 -3.057 1.00 0.00 H new ATOM 77 N ILE A 7 -6.117 4.963 0.584 1.00 0.00 N ATOM 78 CA ILE A 7 -6.074 3.611 1.133 1.00 0.00 C ATOM 79 C ILE A 7 -6.080 2.567 0.020 1.00 0.00 C ATOM 80 O ILE A 7 -6.977 1.726 -0.049 1.00 0.00 O ATOM 81 CB ILE A 7 -7.264 3.347 2.080 1.00 0.00 C ATOM 82 CG1 ILE A 7 -7.581 4.595 2.912 1.00 0.00 C ATOM 83 CG2 ILE A 7 -6.971 2.157 2.984 1.00 0.00 C ATOM 84 CD1 ILE A 7 -6.451 5.030 3.822 1.00 0.00 C ATOM 0 H ILE A 7 -5.369 5.574 0.912 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.147 3.529 1.700 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.140 3.111 1.475 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.828 5.416 2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.467 4.401 3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.820 1.985 3.645 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.800 1.270 2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.083 2.363 3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.752 5.919 4.377 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.218 4.227 4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.569 5.258 3.223 1.00 0.00 H new ATOM 96 N CYS A 8 -5.068 2.625 -0.847 1.00 0.00 N ATOM 97 CA CYS A 8 -4.946 1.686 -1.958 1.00 0.00 C ATOM 98 C CYS A 8 -6.165 1.775 -2.885 1.00 0.00 C ATOM 99 O CYS A 8 -7.183 2.366 -2.524 1.00 0.00 O ATOM 100 CB CYS A 8 -4.790 0.273 -1.403 1.00 0.00 C ATOM 101 SG CYS A 8 -3.067 -0.211 -1.047 1.00 0.00 S ATOM 0 H CYS A 8 -4.319 3.316 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.066 1.941 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.375 0.189 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.213 -0.434 -2.117 1.00 0.00 H new ATOM 106 N PRO A 9 -6.081 1.197 -4.101 1.00 0.00 N ATOM 107 CA PRO A 9 -7.183 1.228 -5.068 1.00 0.00 C ATOM 108 C PRO A 9 -8.510 0.797 -4.448 1.00 0.00 C ATOM 109 O PRO A 9 -9.395 1.623 -4.224 1.00 0.00 O ATOM 110 CB PRO A 9 -6.752 0.237 -6.162 1.00 0.00 C ATOM 111 CG PRO A 9 -5.538 -0.457 -5.632 1.00 0.00 C ATOM 112 CD PRO A 9 -4.918 0.479 -4.637 1.00 0.00 C ATOM 0 HA PRO A 9 -7.356 2.236 -5.445 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.547 -0.477 -6.377 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.529 0.757 -7.094 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.805 -1.403 -5.161 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.840 -0.687 -6.437 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.379 -0.058 -3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.206 1.156 -5.108 1.00 0.00 H new ATOM 120 N ASP A 10 -8.641 -0.497 -4.170 1.00 0.00 N ATOM 121 CA ASP A 10 -9.861 -1.030 -3.572 1.00 0.00 C ATOM 122 C ASP A 10 -9.591 -2.362 -2.881 1.00 0.00 C ATOM 123 O ASP A 10 -9.101 -3.306 -3.502 1.00 0.00 O ATOM 124 CB ASP A 10 -10.946 -1.205 -4.637 1.00 0.00 C ATOM 125 CG ASP A 10 -11.862 -0.001 -4.732 1.00 0.00 C ATOM 126 OD1 ASP A 10 -12.100 0.649 -3.692 1.00 0.00 O ATOM 127 OD2 ASP A 10 -12.342 0.293 -5.847 1.00 0.00 O ATOM 0 H ASP A 10 -7.919 -1.195 -4.349 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.209 -0.317 -2.825 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.476 -1.378 -5.605 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.538 -2.091 -4.407 1.00 0.00 H new ATOM 132 N GLY A 11 -9.913 -2.430 -1.591 1.00 0.00 N ATOM 133 CA GLY A 11 -9.696 -3.651 -0.835 1.00 0.00 C ATOM 134 C GLY A 11 -8.241 -4.072 -0.833 1.00 0.00 C ATOM 135 O GLY A 11 -7.921 -5.232 -1.094 1.00 0.00 O ATOM 0 H GLY A 11 -10.320 -1.662 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.032 -3.505 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.303 -4.451 -1.258 1.00 0.00 H new ATOM 139 N THR A 12 -7.357 -3.123 -0.545 1.00 0.00 N ATOM 140 CA THR A 12 -5.925 -3.391 -0.518 1.00 0.00 C ATOM 141 C THR A 12 -5.231 -2.569 0.564 1.00 0.00 C ATOM 142 O THR A 12 -5.722 -1.513 0.966 1.00 0.00 O ATOM 143 CB THR A 12 -5.278 -3.079 -1.880 1.00 0.00 C ATOM 144 OG1 THR A 12 -6.114 -2.185 -2.624 1.00 0.00 O ATOM 145 CG2 THR A 12 -5.057 -4.352 -2.682 1.00 0.00 C ATOM 0 H THR A 12 -7.609 -2.159 -0.326 1.00 0.00 H new ATOM 0 HA THR A 12 -5.802 -4.451 -0.296 1.00 0.00 H new ATOM 0 HB THR A 12 -4.311 -2.611 -1.697 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.393 -2.616 -3.459 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.599 -4.104 -3.640 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.399 -5.022 -2.128 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.014 -4.844 -2.854 1.00 0.00 H new ATOM 153 N THR A 13 -4.084 -3.057 1.028 1.00 0.00 N ATOM 154 CA THR A 13 -3.317 -2.366 2.059 1.00 0.00 C ATOM 155 C THR A 13 -1.980 -1.887 1.503 1.00 0.00 C ATOM 156 O THR A 13 -1.472 -2.440 0.529 1.00 0.00 O ATOM 157 CB THR A 13 -3.064 -3.271 3.280 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.337 -2.550 4.282 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.286 -4.517 2.883 1.00 0.00 C ATOM 0 H THR A 13 -3.665 -3.929 0.706 1.00 0.00 H new ATOM 0 HA THR A 13 -3.909 -1.508 2.379 1.00 0.00 H new ATOM 0 HB THR A 13 -4.030 -3.578 3.680 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.182 -3.131 5.055 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.121 -5.139 3.763 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.854 -5.080 2.142 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.325 -4.226 2.459 1.00 0.00 H new ATOM 167 N CYS A 14 -1.418 -0.850 2.118 1.00 0.00 N ATOM 168 CA CYS A 14 -0.146 -0.296 1.666 1.00 0.00 C ATOM 169 C CYS A 14 0.950 -0.499 2.707 1.00 0.00 C ATOM 170 O CYS A 14 0.780 -0.162 3.879 1.00 0.00 O ATOM 171 CB CYS A 14 -0.300 1.195 1.359 1.00 0.00 C ATOM 172 SG CYS A 14 -1.429 2.075 2.485 1.00 0.00 S ATOM 0 H CYS A 14 -1.822 -0.378 2.927 1.00 0.00 H new ATOM 0 HA CYS A 14 0.145 -0.825 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.681 1.667 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.662 1.309 0.337 1.00 0.00 H new ATOM 177 N SER A 15 2.079 -1.048 2.265 1.00 0.00 N ATOM 178 CA SER A 15 3.213 -1.294 3.148 1.00 0.00 C ATOM 179 C SER A 15 4.497 -0.741 2.539 1.00 0.00 C ATOM 180 O SER A 15 4.733 -0.873 1.338 1.00 0.00 O ATOM 181 CB SER A 15 3.364 -2.793 3.416 1.00 0.00 C ATOM 182 OG SER A 15 2.138 -3.474 3.214 1.00 0.00 O ATOM 0 H SER A 15 2.232 -1.331 1.297 1.00 0.00 H new ATOM 0 HA SER A 15 3.027 -0.784 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.127 -3.208 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.706 -2.950 4.439 1.00 0.00 H new ATOM 0 HG SER A 15 2.262 -4.430 3.390 1.00 0.00 H new ATOM 188 N LEU A 16 5.320 -0.115 3.374 1.00 0.00 N ATOM 189 CA LEU A 16 6.577 0.465 2.916 1.00 0.00 C ATOM 190 C LEU A 16 7.685 -0.583 2.877 1.00 0.00 C ATOM 191 O LEU A 16 7.960 -1.250 3.874 1.00 0.00 O ATOM 192 CB LEU A 16 6.981 1.630 3.827 1.00 0.00 C ATOM 193 CG LEU A 16 8.408 2.150 3.637 1.00 0.00 C ATOM 194 CD1 LEU A 16 8.605 2.675 2.223 1.00 0.00 C ATOM 195 CD2 LEU A 16 8.714 3.237 4.656 1.00 0.00 C ATOM 0 H LEU A 16 5.139 0.003 4.371 1.00 0.00 H new ATOM 0 HA LEU A 16 6.430 0.838 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.287 2.455 3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.862 1.316 4.864 1.00 0.00 H new ATOM 0 HG LEU A 16 9.100 1.322 3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.626 3.040 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.425 1.872 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.906 3.490 2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.732 3.597 4.509 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.015 4.063 4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.615 2.831 5.662 1.00 0.00 H new ATOM 207 N SER A 17 8.318 -0.719 1.715 1.00 0.00 N ATOM 208 CA SER A 17 9.400 -1.681 1.535 1.00 0.00 C ATOM 209 C SER A 17 10.722 -1.111 2.049 1.00 0.00 C ATOM 210 O SER A 17 10.885 0.106 2.135 1.00 0.00 O ATOM 211 CB SER A 17 9.531 -2.053 0.055 1.00 0.00 C ATOM 212 OG SER A 17 9.656 -3.454 -0.110 1.00 0.00 O ATOM 0 H SER A 17 8.099 -0.173 0.882 1.00 0.00 H new ATOM 0 HA SER A 17 9.163 -2.576 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.658 -1.696 -0.491 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.401 -1.554 -0.373 1.00 0.00 H new ATOM 0 HG SER A 17 9.736 -3.665 -1.064 1.00 0.00 H new ATOM 218 N PRO A 18 11.688 -1.986 2.398 1.00 0.00 N ATOM 219 CA PRO A 18 12.999 -1.561 2.903 1.00 0.00 C ATOM 220 C PRO A 18 13.607 -0.434 2.075 1.00 0.00 C ATOM 221 O PRO A 18 14.257 0.463 2.612 1.00 0.00 O ATOM 222 CB PRO A 18 13.843 -2.828 2.780 1.00 0.00 C ATOM 223 CG PRO A 18 12.868 -3.943 2.936 1.00 0.00 C ATOM 224 CD PRO A 18 11.578 -3.459 2.329 1.00 0.00 C ATOM 0 HA PRO A 18 12.938 -1.163 3.916 1.00 0.00 H new ATOM 0 HB2 PRO A 18 14.349 -2.876 1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 18 14.616 -2.866 3.548 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.222 -4.843 2.433 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.732 -4.198 3.987 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.465 -3.804 1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.713 -3.822 2.884 1.00 0.00 H new ATOM 232 N TYR A 19 13.388 -0.486 0.764 1.00 0.00 N ATOM 233 CA TYR A 19 13.912 0.532 -0.141 1.00 0.00 C ATOM 234 C TYR A 19 13.100 1.820 -0.035 1.00 0.00 C ATOM 235 O TYR A 19 13.493 2.757 0.660 1.00 0.00 O ATOM 236 CB TYR A 19 13.896 0.021 -1.584 1.00 0.00 C ATOM 237 CG TYR A 19 15.091 -0.834 -1.941 1.00 0.00 C ATOM 238 CD1 TYR A 19 15.341 -2.027 -1.274 1.00 0.00 C ATOM 239 CD2 TYR A 19 15.970 -0.447 -2.945 1.00 0.00 C ATOM 240 CE1 TYR A 19 16.433 -2.810 -1.598 1.00 0.00 C ATOM 241 CE2 TYR A 19 17.063 -1.225 -3.275 1.00 0.00 C ATOM 242 CZ TYR A 19 17.290 -2.405 -2.599 1.00 0.00 C ATOM 243 OH TYR A 19 18.378 -3.182 -2.924 1.00 0.00 O ATOM 0 H TYR A 19 12.851 -1.222 0.305 1.00 0.00 H new ATOM 0 HA TYR A 19 14.941 0.746 0.148 1.00 0.00 H new ATOM 0 HB2 TYR A 19 12.986 -0.557 -1.745 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.856 0.874 -2.261 1.00 0.00 H new ATOM 0 HD1 TYR A 19 14.671 -2.348 -0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 19 15.796 0.477 -3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 19 16.614 -3.734 -1.070 1.00 0.00 H new ATOM 0 HE2 TYR A 19 17.736 -0.910 -4.059 1.00 0.00 H new ATOM 0 HH TYR A 19 18.879 -2.756 -3.650 1.00 0.00 H new ATOM 253 N GLY A 20 11.967 1.857 -0.730 1.00 0.00 N ATOM 254 CA GLY A 20 11.117 3.033 -0.702 1.00 0.00 C ATOM 255 C GLY A 20 9.934 2.919 -1.644 1.00 0.00 C ATOM 256 O GLY A 20 9.527 3.904 -2.260 1.00 0.00 O ATOM 0 H GLY A 20 11.623 1.093 -1.312 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.754 3.191 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.707 3.910 -0.970 1.00 0.00 H new ATOM 260 N VAL A 21 9.380 1.714 -1.757 1.00 0.00 N ATOM 261 CA VAL A 21 8.236 1.479 -2.631 1.00 0.00 C ATOM 262 C VAL A 21 7.006 1.066 -1.831 1.00 0.00 C ATOM 263 O VAL A 21 7.115 0.401 -0.801 1.00 0.00 O ATOM 264 CB VAL A 21 8.533 0.385 -3.677 1.00 0.00 C ATOM 265 CG1 VAL A 21 7.339 0.186 -4.602 1.00 0.00 C ATOM 266 CG2 VAL A 21 9.782 0.732 -4.473 1.00 0.00 C ATOM 0 H VAL A 21 9.705 0.888 -1.255 1.00 0.00 H new ATOM 0 HA VAL A 21 8.041 2.421 -3.144 1.00 0.00 H new ATOM 0 HB VAL A 21 8.713 -0.553 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.570 -0.590 -5.332 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.471 -0.114 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.121 1.119 -5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.976 -0.051 -5.206 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.634 1.682 -4.987 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.633 0.815 -3.797 1.00 0.00 H new ATOM 276 N TRP A 22 5.835 1.456 -2.322 1.00 0.00 N ATOM 277 CA TRP A 22 4.580 1.120 -1.667 1.00 0.00 C ATOM 278 C TRP A 22 3.754 0.195 -2.554 1.00 0.00 C ATOM 279 O TRP A 22 3.445 0.532 -3.698 1.00 0.00 O ATOM 280 CB TRP A 22 3.785 2.388 -1.352 1.00 0.00 C ATOM 281 CG TRP A 22 4.435 3.264 -0.324 1.00 0.00 C ATOM 282 CD1 TRP A 22 5.370 4.234 -0.546 1.00 0.00 C ATOM 283 CD2 TRP A 22 4.196 3.252 1.088 1.00 0.00 C ATOM 284 NE1 TRP A 22 5.727 4.826 0.642 1.00 0.00 N ATOM 285 CE2 TRP A 22 5.019 4.241 1.659 1.00 0.00 C ATOM 286 CE3 TRP A 22 3.364 2.502 1.924 1.00 0.00 C ATOM 287 CZ2 TRP A 22 5.033 4.498 3.028 1.00 0.00 C ATOM 288 CZ3 TRP A 22 3.380 2.758 3.283 1.00 0.00 C ATOM 289 CH2 TRP A 22 4.209 3.749 3.823 1.00 0.00 C ATOM 0 H TRP A 22 5.731 2.007 -3.174 1.00 0.00 H new ATOM 0 HA TRP A 22 4.805 0.607 -0.732 1.00 0.00 H new ATOM 0 HB2 TRP A 22 3.649 2.959 -2.270 1.00 0.00 H new ATOM 0 HB3 TRP A 22 2.792 2.107 -1.002 1.00 0.00 H new ATOM 0 HD1 TRP A 22 5.771 4.498 -1.514 1.00 0.00 H new ATOM 0 HE1 TRP A 22 6.408 5.578 0.749 1.00 0.00 H new ATOM 0 HE3 TRP A 22 2.720 1.737 1.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 5.672 5.261 3.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 2.742 2.184 3.939 1.00 0.00 H new ATOM 0 HH2 TRP A 22 4.198 3.926 4.888 1.00 0.00 H new ATOM 300 N TYR A 23 3.402 -0.972 -2.026 1.00 0.00 N ATOM 301 CA TYR A 23 2.617 -1.943 -2.779 1.00 0.00 C ATOM 302 C TYR A 23 1.240 -2.139 -2.150 1.00 0.00 C ATOM 303 O TYR A 23 1.056 -1.912 -0.954 1.00 0.00 O ATOM 304 CB TYR A 23 3.343 -3.290 -2.847 1.00 0.00 C ATOM 305 CG TYR A 23 4.803 -3.204 -3.238 1.00 0.00 C ATOM 306 CD1 TYR A 23 5.786 -2.950 -2.289 1.00 0.00 C ATOM 307 CD2 TYR A 23 5.197 -3.396 -4.556 1.00 0.00 C ATOM 308 CE1 TYR A 23 7.120 -2.889 -2.645 1.00 0.00 C ATOM 309 CE2 TYR A 23 6.528 -3.335 -4.919 1.00 0.00 C ATOM 310 CZ TYR A 23 7.486 -3.082 -3.960 1.00 0.00 C ATOM 311 OH TYR A 23 8.813 -3.023 -4.318 1.00 0.00 O ATOM 0 H TYR A 23 3.647 -1.268 -1.081 1.00 0.00 H new ATOM 0 HA TYR A 23 2.491 -1.552 -3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.270 -3.776 -1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.827 -3.930 -3.563 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.503 -2.798 -1.258 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.450 -3.596 -5.310 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.873 -2.691 -1.896 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.817 -3.485 -5.949 1.00 0.00 H new ATOM 0 HH TYR A 23 8.899 -3.182 -5.281 1.00 0.00 H new ATOM 321 N CYS A 24 0.279 -2.571 -2.963 1.00 0.00 N ATOM 322 CA CYS A 24 -1.081 -2.808 -2.488 1.00 0.00 C ATOM 323 C CYS A 24 -1.426 -4.293 -2.573 1.00 0.00 C ATOM 324 O CYS A 24 -1.456 -4.871 -3.659 1.00 0.00 O ATOM 325 CB CYS A 24 -2.087 -1.993 -3.307 1.00 0.00 C ATOM 326 SG CYS A 24 -2.161 -0.225 -2.865 1.00 0.00 S ATOM 0 H CYS A 24 0.418 -2.764 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.137 -2.492 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.833 -2.081 -4.363 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.078 -2.429 -3.180 1.00 0.00 H new ATOM 331 N SER A 25 -1.677 -4.907 -1.419 1.00 0.00 N ATOM 332 CA SER A 25 -2.010 -6.328 -1.362 1.00 0.00 C ATOM 333 C SER A 25 -3.429 -6.543 -0.837 1.00 0.00 C ATOM 334 O SER A 25 -3.772 -6.080 0.251 1.00 0.00 O ATOM 335 CB SER A 25 -1.011 -7.068 -0.471 1.00 0.00 C ATOM 336 OG SER A 25 -0.341 -6.172 0.398 1.00 0.00 O ATOM 0 H SER A 25 -1.656 -4.443 -0.511 1.00 0.00 H new ATOM 0 HA SER A 25 -1.956 -6.726 -2.375 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.533 -7.825 0.114 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.283 -7.590 -1.092 1.00 0.00 H new ATOM 0 HG SER A 25 0.291 -6.670 0.958 1.00 0.00 H new ATOM 342 N PRO A 26 -4.278 -7.254 -1.607 1.00 0.00 N ATOM 343 CA PRO A 26 -5.660 -7.527 -1.211 1.00 0.00 C ATOM 344 C PRO A 26 -5.767 -8.697 -0.237 1.00 0.00 C ATOM 345 O PRO A 26 -5.884 -9.852 -0.648 1.00 0.00 O ATOM 346 CB PRO A 26 -6.332 -7.869 -2.538 1.00 0.00 C ATOM 347 CG PRO A 26 -5.252 -8.488 -3.359 1.00 0.00 C ATOM 348 CD PRO A 26 -3.958 -7.845 -2.922 1.00 0.00 C ATOM 0 HA PRO A 26 -6.114 -6.686 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.165 -8.558 -2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.735 -6.978 -3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.220 -9.567 -3.207 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -5.429 -8.321 -4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.154 -8.577 -2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.630 -7.085 -3.632 1.00 0.00 H new ATOM 356 N PHE A 27 -5.727 -8.390 1.056 1.00 0.00 N ATOM 357 CA PHE A 27 -5.821 -9.414 2.091 1.00 0.00 C ATOM 358 C PHE A 27 -6.972 -9.117 3.046 1.00 0.00 C ATOM 359 O PHE A 27 -7.547 -8.029 3.021 1.00 0.00 O ATOM 360 CB PHE A 27 -4.507 -9.504 2.871 1.00 0.00 C ATOM 361 CG PHE A 27 -3.532 -10.493 2.297 1.00 0.00 C ATOM 362 CD1 PHE A 27 -3.004 -10.310 1.029 1.00 0.00 C ATOM 363 CD2 PHE A 27 -3.143 -11.604 3.028 1.00 0.00 C ATOM 364 CE1 PHE A 27 -2.107 -11.217 0.499 1.00 0.00 C ATOM 365 CE2 PHE A 27 -2.246 -12.515 2.503 1.00 0.00 C ATOM 366 CZ PHE A 27 -1.727 -12.322 1.238 1.00 0.00 C ATOM 0 H PHE A 27 -5.630 -7.439 1.412 1.00 0.00 H new ATOM 0 HA PHE A 27 -6.013 -10.370 1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.041 -8.519 2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.725 -9.779 3.903 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.297 -9.448 0.448 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.545 -11.760 4.018 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.703 -11.063 -0.491 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.951 -13.378 3.082 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.026 -13.033 0.827 1.00 0.00 H new ATOM 376 N SER A 28 -7.304 -10.092 3.887 1.00 0.00 N ATOM 377 CA SER A 28 -8.388 -9.934 4.850 1.00 0.00 C ATOM 378 C SER A 28 -8.091 -10.699 6.136 1.00 0.00 C ATOM 379 O SER A 28 -9.012 -10.834 6.969 1.00 0.00 O ATOM 380 CB SER A 28 -9.708 -10.419 4.248 1.00 0.00 C ATOM 381 OG SER A 28 -9.740 -10.204 2.848 1.00 0.00 O ATOM 382 OXT SER A 28 -6.941 -11.157 6.299 1.00 0.00 O ATOM 0 H SER A 28 -6.838 -10.999 3.921 1.00 0.00 H new ATOM 0 HA SER A 28 -8.474 -8.874 5.091 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.839 -11.480 4.459 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.540 -9.895 4.719 1.00 0.00 H new ATOM 0 HG SER A 28 -10.593 -10.524 2.487 1.00 0.00 H new