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 Set 1.1: A 17 SER OG : rot -119:sc= -1.35 USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -73:sc= 0.278 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00815 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0148 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -2.235 5.871 3.300 1.00 0.00 N ATOM 22 CA CYS A 2 -2.351 6.040 1.857 1.00 0.00 C ATOM 23 C CYS A 2 -3.816 6.048 1.427 1.00 0.00 C ATOM 24 O CYS A 2 -4.238 5.236 0.603 1.00 0.00 O ATOM 25 CB CYS A 2 -1.598 4.923 1.131 1.00 0.00 C ATOM 26 SG CYS A 2 -1.973 3.251 1.749 1.00 0.00 S ATOM 0 HA CYS A 2 -1.908 7.000 1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.838 4.968 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.527 5.101 1.224 1.00 0.00 H new ATOM 31 N ASP A 3 -4.585 6.972 1.994 1.00 0.00 N ATOM 32 CA ASP A 3 -6.003 7.088 1.673 1.00 0.00 C ATOM 33 C ASP A 3 -6.377 8.537 1.379 1.00 0.00 C ATOM 34 O ASP A 3 -7.546 8.916 1.461 1.00 0.00 O ATOM 35 CB ASP A 3 -6.852 6.553 2.827 1.00 0.00 C ATOM 36 CG ASP A 3 -7.938 5.604 2.356 1.00 0.00 C ATOM 37 OD1 ASP A 3 -7.737 4.939 1.318 1.00 0.00 O ATOM 38 OD2 ASP A 3 -8.989 5.526 3.026 1.00 0.00 O ATOM 0 H ASP A 3 -4.250 7.651 2.678 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.199 6.494 0.781 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.208 6.038 3.540 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.309 7.389 3.356 1.00 0.00 H new ATOM 43 N ALA A 4 -5.377 9.342 1.035 1.00 0.00 N ATOM 44 CA ALA A 4 -5.599 10.749 0.728 1.00 0.00 C ATOM 45 C ALA A 4 -4.773 11.185 -0.477 1.00 0.00 C ATOM 46 O ALA A 4 -4.962 12.279 -1.008 1.00 0.00 O ATOM 47 CB ALA A 4 -5.268 11.611 1.937 1.00 0.00 C ATOM 0 H ALA A 4 -4.405 9.043 0.962 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.652 10.880 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.438 12.660 1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.905 11.324 2.774 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.223 11.467 2.211 1.00 0.00 H new ATOM 53 N ALA A 5 -3.857 10.321 -0.904 1.00 0.00 N ATOM 54 CA ALA A 5 -3.001 10.617 -2.048 1.00 0.00 C ATOM 55 C ALA A 5 -2.640 9.345 -2.808 1.00 0.00 C ATOM 56 O ALA A 5 -1.748 9.350 -3.658 1.00 0.00 O ATOM 57 CB ALA A 5 -1.742 11.338 -1.592 1.00 0.00 C ATOM 0 H ALA A 5 -3.688 9.411 -0.475 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.554 11.268 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.113 11.553 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.015 12.272 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.195 10.707 -0.892 1.00 0.00 H new ATOM 63 N THR A 6 -3.338 8.257 -2.497 1.00 0.00 N ATOM 64 CA THR A 6 -3.094 6.976 -3.150 1.00 0.00 C ATOM 65 C THR A 6 -4.396 6.210 -3.351 1.00 0.00 C ATOM 66 O THR A 6 -4.693 5.749 -4.453 1.00 0.00 O ATOM 67 CB THR A 6 -2.118 6.107 -2.334 1.00 0.00 C ATOM 68 OG1 THR A 6 -0.910 6.834 -2.078 1.00 0.00 O ATOM 69 CG2 THR A 6 -1.791 4.818 -3.072 1.00 0.00 C ATOM 0 H THR A 6 -4.078 8.237 -1.796 1.00 0.00 H new ATOM 0 HA THR A 6 -2.648 7.192 -4.121 1.00 0.00 H new ATOM 0 HB THR A 6 -2.598 5.854 -1.389 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.296 6.275 -1.558 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.100 4.222 -2.475 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.707 4.252 -3.239 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.331 5.055 -4.031 1.00 0.00 H new ATOM 77 N ILE A 7 -5.169 6.081 -2.275 1.00 0.00 N ATOM 78 CA ILE A 7 -6.445 5.373 -2.320 1.00 0.00 C ATOM 79 C ILE A 7 -6.279 3.961 -2.876 1.00 0.00 C ATOM 80 O ILE A 7 -6.556 3.710 -4.049 1.00 0.00 O ATOM 81 CB ILE A 7 -7.485 6.128 -3.172 1.00 0.00 C ATOM 82 CG1 ILE A 7 -7.342 7.640 -2.985 1.00 0.00 C ATOM 83 CG2 ILE A 7 -8.892 5.677 -2.809 1.00 0.00 C ATOM 84 CD1 ILE A 7 -7.346 8.412 -4.287 1.00 0.00 C ATOM 0 H ILE A 7 -4.932 6.459 -1.358 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.803 5.315 -1.292 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.305 5.896 -4.222 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.157 7.999 -2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.414 7.846 -2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.616 6.218 -3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.990 4.607 -2.993 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.079 5.882 -1.755 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.241 9.477 -4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.515 8.080 -4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.285 8.236 -4.812 1.00 0.00 H new ATOM 96 N CYS A 8 -5.831 3.042 -2.025 1.00 0.00 N ATOM 97 CA CYS A 8 -5.636 1.654 -2.431 1.00 0.00 C ATOM 98 C CYS A 8 -6.983 0.968 -2.659 1.00 0.00 C ATOM 99 O CYS A 8 -8.003 1.405 -2.125 1.00 0.00 O ATOM 100 CB CYS A 8 -4.834 0.897 -1.368 1.00 0.00 C ATOM 101 SG CYS A 8 -3.077 1.371 -1.283 1.00 0.00 S ATOM 0 H CYS A 8 -5.596 3.233 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.077 1.645 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.292 1.066 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.901 -0.172 -1.570 1.00 0.00 H new ATOM 106 N PRO A 9 -7.009 -0.116 -3.461 1.00 0.00 N ATOM 107 CA PRO A 9 -8.245 -0.853 -3.752 1.00 0.00 C ATOM 108 C PRO A 9 -9.041 -1.181 -2.491 1.00 0.00 C ATOM 109 O PRO A 9 -8.512 -1.134 -1.380 1.00 0.00 O ATOM 110 CB PRO A 9 -7.743 -2.135 -4.418 1.00 0.00 C ATOM 111 CG PRO A 9 -6.446 -1.753 -5.043 1.00 0.00 C ATOM 112 CD PRO A 9 -5.841 -0.705 -4.147 1.00 0.00 C ATOM 0 HA PRO A 9 -8.928 -0.273 -4.372 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.611 -2.935 -3.689 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.451 -2.497 -5.164 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.787 -2.617 -5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.599 -1.364 -6.050 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.138 -1.142 -3.438 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.293 0.044 -4.719 1.00 0.00 H new ATOM 120 N ASP A 10 -10.317 -1.508 -2.670 1.00 0.00 N ATOM 121 CA ASP A 10 -11.186 -1.838 -1.546 1.00 0.00 C ATOM 122 C ASP A 10 -10.706 -3.095 -0.826 1.00 0.00 C ATOM 123 O ASP A 10 -10.485 -4.134 -1.449 1.00 0.00 O ATOM 124 CB ASP A 10 -12.626 -2.030 -2.027 1.00 0.00 C ATOM 125 CG ASP A 10 -12.772 -3.218 -2.958 1.00 0.00 C ATOM 126 OD1 ASP A 10 -12.420 -3.086 -4.149 1.00 0.00 O ATOM 127 OD2 ASP A 10 -13.237 -4.281 -2.495 1.00 0.00 O ATOM 0 H ASP A 10 -10.772 -1.552 -3.582 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.151 -1.007 -0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.279 -2.165 -1.165 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.958 -1.127 -2.540 1.00 0.00 H new ATOM 132 N GLY A 11 -10.552 -2.992 0.491 1.00 0.00 N ATOM 133 CA GLY A 11 -10.107 -4.127 1.280 1.00 0.00 C ATOM 134 C GLY A 11 -8.639 -4.447 1.080 1.00 0.00 C ATOM 135 O GLY A 11 -8.243 -5.612 1.112 1.00 0.00 O ATOM 0 H GLY A 11 -10.728 -2.142 1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.288 -3.923 2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.703 -5.001 1.018 1.00 0.00 H new ATOM 139 N THR A 12 -7.827 -3.413 0.879 1.00 0.00 N ATOM 140 CA THR A 12 -6.393 -3.598 0.680 1.00 0.00 C ATOM 141 C THR A 12 -5.590 -2.628 1.540 1.00 0.00 C ATOM 142 O THR A 12 -6.073 -1.554 1.899 1.00 0.00 O ATOM 143 CB THR A 12 -5.995 -3.406 -0.797 1.00 0.00 C ATOM 144 OG1 THR A 12 -6.077 -2.021 -1.153 1.00 0.00 O ATOM 145 CG2 THR A 12 -6.893 -4.224 -1.713 1.00 0.00 C ATOM 0 H THR A 12 -8.136 -2.441 0.850 1.00 0.00 H new ATOM 0 HA THR A 12 -6.165 -4.622 0.977 1.00 0.00 H new ATOM 0 HB THR A 12 -4.968 -3.751 -0.919 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.018 -1.756 -1.222 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.592 -4.071 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.804 -5.281 -1.461 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.928 -3.907 -1.586 1.00 0.00 H new ATOM 153 N THR A 13 -4.360 -3.014 1.866 1.00 0.00 N ATOM 154 CA THR A 13 -3.486 -2.179 2.682 1.00 0.00 C ATOM 155 C THR A 13 -2.145 -1.955 1.993 1.00 0.00 C ATOM 156 O THR A 13 -1.666 -2.816 1.255 1.00 0.00 O ATOM 157 CB THR A 13 -3.238 -2.807 4.066 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.236 -2.064 4.769 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.798 -4.257 3.930 1.00 0.00 C ATOM 0 H THR A 13 -3.946 -3.900 1.577 1.00 0.00 H new ATOM 0 HA THR A 13 -3.993 -1.223 2.811 1.00 0.00 H new ATOM 0 HB THR A 13 -4.172 -2.777 4.627 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.086 -2.469 5.649 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.629 -4.680 4.920 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.575 -4.827 3.420 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.875 -4.304 3.352 1.00 0.00 H new ATOM 167 N CYS A 14 -1.544 -0.795 2.236 1.00 0.00 N ATOM 168 CA CYS A 14 -0.258 -0.460 1.634 1.00 0.00 C ATOM 169 C CYS A 14 0.832 -0.333 2.692 1.00 0.00 C ATOM 170 O CYS A 14 0.584 0.130 3.806 1.00 0.00 O ATOM 171 CB CYS A 14 -0.369 0.842 0.839 1.00 0.00 C ATOM 172 SG CYS A 14 -0.157 2.349 1.841 1.00 0.00 S ATOM 0 H CYS A 14 -1.926 -0.071 2.845 1.00 0.00 H new ATOM 0 HA CYS A 14 0.017 -1.271 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.381 0.837 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.344 0.876 0.353 1.00 0.00 H new ATOM 177 N SER A 15 2.042 -0.748 2.331 1.00 0.00 N ATOM 178 CA SER A 15 3.182 -0.683 3.238 1.00 0.00 C ATOM 179 C SER A 15 4.427 -0.198 2.503 1.00 0.00 C ATOM 180 O SER A 15 4.611 -0.484 1.319 1.00 0.00 O ATOM 181 CB SER A 15 3.443 -2.056 3.863 1.00 0.00 C ATOM 182 OG SER A 15 4.831 -2.338 3.919 1.00 0.00 O ATOM 0 H SER A 15 2.259 -1.135 1.412 1.00 0.00 H new ATOM 0 HA SER A 15 2.948 0.027 4.031 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.022 -2.087 4.868 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.936 -2.826 3.281 1.00 0.00 H new ATOM 0 HG SER A 15 4.970 -3.220 4.324 1.00 0.00 H new ATOM 188 N LEU A 16 5.279 0.540 3.209 1.00 0.00 N ATOM 189 CA LEU A 16 6.504 1.065 2.618 1.00 0.00 C ATOM 190 C LEU A 16 7.576 -0.017 2.532 1.00 0.00 C ATOM 191 O LEU A 16 7.768 -0.794 3.468 1.00 0.00 O ATOM 192 CB LEU A 16 7.021 2.254 3.433 1.00 0.00 C ATOM 193 CG LEU A 16 8.361 2.832 2.967 1.00 0.00 C ATOM 194 CD1 LEU A 16 8.254 3.356 1.543 1.00 0.00 C ATOM 195 CD2 LEU A 16 8.818 3.937 3.908 1.00 0.00 C ATOM 0 H LEU A 16 5.143 0.787 4.189 1.00 0.00 H new ATOM 0 HA LEU A 16 6.274 1.401 1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.273 3.046 3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.119 1.945 4.474 1.00 0.00 H new ATOM 0 HG LEU A 16 9.103 2.034 2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.216 3.762 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.971 2.542 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.498 4.140 1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.771 4.337 3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.074 4.733 3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.936 3.533 4.913 1.00 0.00 H new ATOM 207 N SER A 17 8.271 -0.060 1.400 1.00 0.00 N ATOM 208 CA SER A 17 9.326 -1.043 1.182 1.00 0.00 C ATOM 209 C SER A 17 10.691 -0.463 1.551 1.00 0.00 C ATOM 210 O SER A 17 10.872 0.755 1.556 1.00 0.00 O ATOM 211 CB SER A 17 9.327 -1.496 -0.280 1.00 0.00 C ATOM 212 OG SER A 17 9.380 -2.909 -0.378 1.00 0.00 O ATOM 0 H SER A 17 8.122 0.577 0.617 1.00 0.00 H new ATOM 0 HA SER A 17 9.133 -1.903 1.823 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.430 -1.128 -0.778 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.181 -1.060 -0.798 1.00 0.00 H new ATOM 0 HG SER A 17 10.193 -3.173 -0.858 1.00 0.00 H new ATOM 218 N PRO A 18 11.675 -1.327 1.867 1.00 0.00 N ATOM 219 CA PRO A 18 13.024 -0.883 2.236 1.00 0.00 C ATOM 220 C PRO A 18 13.724 -0.150 1.096 1.00 0.00 C ATOM 221 O PRO A 18 14.797 0.426 1.281 1.00 0.00 O ATOM 222 CB PRO A 18 13.762 -2.185 2.569 1.00 0.00 C ATOM 223 CG PRO A 18 12.983 -3.258 1.888 1.00 0.00 C ATOM 224 CD PRO A 18 11.554 -2.796 1.890 1.00 0.00 C ATOM 0 HA PRO A 18 13.002 -0.173 3.063 1.00 0.00 H new ATOM 0 HB2 PRO A 18 14.791 -2.157 2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.803 -2.351 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.341 -3.414 0.870 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.087 -4.208 2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.009 -3.169 1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.020 -3.142 2.775 1.00 0.00 H new ATOM 232 N TYR A 19 13.108 -0.171 -0.082 1.00 0.00 N ATOM 233 CA TYR A 19 13.667 0.494 -1.252 1.00 0.00 C ATOM 234 C TYR A 19 13.017 1.859 -1.457 1.00 0.00 C ATOM 235 O TYR A 19 13.590 2.742 -2.095 1.00 0.00 O ATOM 236 CB TYR A 19 13.471 -0.369 -2.500 1.00 0.00 C ATOM 237 CG TYR A 19 14.580 -1.371 -2.728 1.00 0.00 C ATOM 238 CD1 TYR A 19 14.611 -2.571 -2.029 1.00 0.00 C ATOM 239 CD2 TYR A 19 15.595 -1.117 -3.642 1.00 0.00 C ATOM 240 CE1 TYR A 19 15.622 -3.490 -2.235 1.00 0.00 C ATOM 241 CE2 TYR A 19 16.609 -2.032 -3.855 1.00 0.00 C ATOM 242 CZ TYR A 19 16.618 -3.216 -3.148 1.00 0.00 C ATOM 243 OH TYR A 19 17.626 -4.130 -3.356 1.00 0.00 O ATOM 0 H TYR A 19 12.220 -0.643 -0.251 1.00 0.00 H new ATOM 0 HA TYR A 19 14.734 0.637 -1.084 1.00 0.00 H new ATOM 0 HB2 TYR A 19 12.524 -0.902 -2.417 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.396 0.281 -3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 19 13.832 -2.789 -1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 19 15.592 -0.189 -4.195 1.00 0.00 H new ATOM 0 HE1 TYR A 19 15.632 -4.418 -1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 19 17.390 -1.821 -4.571 1.00 0.00 H new ATOM 0 HH TYR A 19 18.246 -3.785 -4.031 1.00 0.00 H new ATOM 253 N GLY A 20 11.816 2.020 -0.909 1.00 0.00 N ATOM 254 CA GLY A 20 11.101 3.276 -1.039 1.00 0.00 C ATOM 255 C GLY A 20 9.943 3.184 -2.014 1.00 0.00 C ATOM 256 O GLY A 20 9.741 4.081 -2.833 1.00 0.00 O ATOM 0 H GLY A 20 11.325 1.302 -0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.726 3.580 -0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.791 4.051 -1.371 1.00 0.00 H new ATOM 260 N VAL A 21 9.182 2.097 -1.926 1.00 0.00 N ATOM 261 CA VAL A 21 8.039 1.890 -2.809 1.00 0.00 C ATOM 262 C VAL A 21 6.771 1.602 -2.012 1.00 0.00 C ATOM 263 O VAL A 21 6.825 1.016 -0.931 1.00 0.00 O ATOM 264 CB VAL A 21 8.285 0.726 -3.788 1.00 0.00 C ATOM 265 CG1 VAL A 21 7.333 0.814 -4.971 1.00 0.00 C ATOM 266 CG2 VAL A 21 9.732 0.716 -4.259 1.00 0.00 C ATOM 0 H VAL A 21 9.336 1.347 -1.253 1.00 0.00 H new ATOM 0 HA VAL A 21 7.911 2.813 -3.375 1.00 0.00 H new ATOM 0 HB VAL A 21 8.093 -0.210 -3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.521 -0.016 -5.652 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.304 0.765 -4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.491 1.756 -5.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.884 -0.114 -4.949 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.956 1.655 -4.765 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.393 0.600 -3.400 1.00 0.00 H new ATOM 276 N TRP A 22 5.630 2.015 -2.557 1.00 0.00 N ATOM 277 CA TRP A 22 4.346 1.800 -1.901 1.00 0.00 C ATOM 278 C TRP A 22 3.446 0.910 -2.753 1.00 0.00 C ATOM 279 O TRP A 22 3.212 1.191 -3.929 1.00 0.00 O ATOM 280 CB TRP A 22 3.654 3.138 -1.635 1.00 0.00 C ATOM 281 CG TRP A 22 4.380 3.996 -0.644 1.00 0.00 C ATOM 282 CD1 TRP A 22 5.359 4.908 -0.912 1.00 0.00 C ATOM 283 CD2 TRP A 22 4.184 4.022 0.774 1.00 0.00 C ATOM 284 NE1 TRP A 22 5.784 5.501 0.253 1.00 0.00 N ATOM 285 CE2 TRP A 22 5.077 4.974 1.302 1.00 0.00 C ATOM 286 CE3 TRP A 22 3.338 3.334 1.649 1.00 0.00 C ATOM 287 CZ2 TRP A 22 5.148 5.253 2.664 1.00 0.00 C ATOM 288 CZ3 TRP A 22 3.410 3.612 3.001 1.00 0.00 C ATOM 289 CH2 TRP A 22 4.309 4.565 3.497 1.00 0.00 C ATOM 0 H TRP A 22 5.570 2.501 -3.452 1.00 0.00 H new ATOM 0 HA TRP A 22 4.530 1.300 -0.950 1.00 0.00 H new ATOM 0 HB2 TRP A 22 3.558 3.682 -2.574 1.00 0.00 H new ATOM 0 HB3 TRP A 22 2.644 2.950 -1.271 1.00 0.00 H new ATOM 0 HD1 TRP A 22 5.744 5.131 -1.896 1.00 0.00 H new ATOM 0 HE1 TRP A 22 6.507 6.216 0.325 1.00 0.00 H new ATOM 0 HE3 TRP A 22 2.641 2.599 1.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 5.841 5.986 3.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 2.762 3.086 3.687 1.00 0.00 H new ATOM 0 HH2 TRP A 22 4.340 4.761 4.559 1.00 0.00 H new ATOM 300 N TYR A 23 2.946 -0.165 -2.153 1.00 0.00 N ATOM 301 CA TYR A 23 2.074 -1.098 -2.856 1.00 0.00 C ATOM 302 C TYR A 23 0.987 -1.630 -1.928 1.00 0.00 C ATOM 303 O TYR A 23 1.200 -1.765 -0.723 1.00 0.00 O ATOM 304 CB TYR A 23 2.890 -2.260 -3.432 1.00 0.00 C ATOM 305 CG TYR A 23 3.820 -2.913 -2.431 1.00 0.00 C ATOM 306 CD1 TYR A 23 5.018 -2.309 -2.069 1.00 0.00 C ATOM 307 CD2 TYR A 23 3.501 -4.135 -1.852 1.00 0.00 C ATOM 308 CE1 TYR A 23 5.871 -2.903 -1.159 1.00 0.00 C ATOM 309 CE2 TYR A 23 4.348 -4.735 -0.940 1.00 0.00 C ATOM 310 CZ TYR A 23 5.531 -4.115 -0.597 1.00 0.00 C ATOM 311 OH TYR A 23 6.378 -4.710 0.310 1.00 0.00 O ATOM 0 H TYR A 23 3.130 -0.412 -1.181 1.00 0.00 H new ATOM 0 HA TYR A 23 1.595 -0.562 -3.676 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.206 -3.013 -3.822 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.477 -1.896 -4.275 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.287 -1.359 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.576 -4.624 -2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.799 -2.421 -0.889 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.085 -5.685 -0.498 1.00 0.00 H new ATOM 0 HH TYR A 23 5.991 -5.558 0.612 1.00 0.00 H new ATOM 321 N CYS A 24 -0.178 -1.930 -2.495 1.00 0.00 N ATOM 322 CA CYS A 24 -1.297 -2.445 -1.712 1.00 0.00 C ATOM 323 C CYS A 24 -1.633 -3.878 -2.114 1.00 0.00 C ATOM 324 O CYS A 24 -1.451 -4.269 -3.267 1.00 0.00 O ATOM 325 CB CYS A 24 -2.528 -1.553 -1.890 1.00 0.00 C ATOM 326 SG CYS A 24 -2.164 0.096 -2.575 1.00 0.00 S ATOM 0 H CYS A 24 -0.372 -1.826 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.002 -2.441 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.237 -2.058 -2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.018 -1.433 -0.924 1.00 0.00 H new ATOM 331 N SER A 25 -2.124 -4.655 -1.152 1.00 0.00 N ATOM 332 CA SER A 25 -2.488 -6.046 -1.401 1.00 0.00 C ATOM 333 C SER A 25 -3.816 -6.391 -0.729 1.00 0.00 C ATOM 334 O SER A 25 -4.075 -5.976 0.401 1.00 0.00 O ATOM 335 CB SER A 25 -1.390 -6.981 -0.892 1.00 0.00 C ATOM 336 OG SER A 25 -1.205 -6.840 0.506 1.00 0.00 O ATOM 0 H SER A 25 -2.279 -4.344 -0.193 1.00 0.00 H new ATOM 0 HA SER A 25 -2.600 -6.178 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.651 -8.013 -1.125 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.455 -6.764 -1.409 1.00 0.00 H new ATOM 0 HG SER A 25 -0.499 -7.450 0.806 1.00 0.00 H new ATOM 342 N PRO A 26 -4.684 -7.153 -1.422 1.00 0.00 N ATOM 343 CA PRO A 26 -5.991 -7.550 -0.898 1.00 0.00 C ATOM 344 C PRO A 26 -5.897 -8.711 0.090 1.00 0.00 C ATOM 345 O PRO A 26 -6.883 -9.406 0.336 1.00 0.00 O ATOM 346 CB PRO A 26 -6.776 -7.981 -2.150 1.00 0.00 C ATOM 347 CG PRO A 26 -5.870 -7.732 -3.317 1.00 0.00 C ATOM 348 CD PRO A 26 -4.473 -7.684 -2.770 1.00 0.00 C ATOM 0 HA PRO A 26 -6.461 -6.738 -0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.055 -9.033 -2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.700 -7.411 -2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.969 -8.523 -4.060 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.125 -6.795 -3.813 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.010 -8.670 -2.751 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.825 -7.039 -3.364 1.00 0.00 H new ATOM 356 N PHE A 27 -4.710 -8.915 0.652 1.00 0.00 N ATOM 357 CA PHE A 27 -4.496 -9.993 1.613 1.00 0.00 C ATOM 358 C PHE A 27 -3.590 -9.538 2.752 1.00 0.00 C ATOM 359 O PHE A 27 -2.782 -10.314 3.264 1.00 0.00 O ATOM 360 CB PHE A 27 -3.890 -11.215 0.918 1.00 0.00 C ATOM 361 CG PHE A 27 -2.788 -10.877 -0.047 1.00 0.00 C ATOM 362 CD1 PHE A 27 -1.502 -10.631 0.407 1.00 0.00 C ATOM 363 CD2 PHE A 27 -3.039 -10.807 -1.407 1.00 0.00 C ATOM 364 CE1 PHE A 27 -0.488 -10.321 -0.478 1.00 0.00 C ATOM 365 CE2 PHE A 27 -2.029 -10.498 -2.298 1.00 0.00 C ATOM 366 CZ PHE A 27 -0.751 -10.254 -1.832 1.00 0.00 C ATOM 0 H PHE A 27 -3.883 -8.350 0.460 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.464 -10.267 2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.502 -11.897 1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.678 -11.746 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.290 -10.682 1.465 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.036 -10.996 -1.776 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.510 -10.131 -0.111 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.238 -10.447 -3.356 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.041 -10.011 -2.526 1.00 0.00 H new ATOM 376 N SER A 28 -3.734 -8.275 3.145 1.00 0.00 N ATOM 377 CA SER A 28 -2.935 -7.708 4.227 1.00 0.00 C ATOM 378 C SER A 28 -1.442 -7.833 3.932 1.00 0.00 C ATOM 379 O SER A 28 -0.830 -8.825 4.383 1.00 0.00 O ATOM 380 CB SER A 28 -3.268 -8.397 5.553 1.00 0.00 C ATOM 381 OG SER A 28 -4.665 -8.597 5.686 1.00 0.00 O ATOM 382 OXT SER A 28 -0.898 -6.938 3.252 1.00 0.00 O ATOM 0 H SER A 28 -4.399 -7.623 2.729 1.00 0.00 H new ATOM 0 HA SER A 28 -3.180 -6.649 4.306 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.753 -9.356 5.608 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.903 -7.792 6.383 1.00 0.00 H new ATOM 0 HG SER A 28 -4.852 -9.040 6.540 1.00 0.00 H new