USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 199 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 180:sc= 0 USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -157:sc= -1.08 (180deg=-2.2!) USER MOD Single : A 3 HIS : no HE2:sc= -4.32! C(o=-4.3!,f=-4.7!) USER MOD Single : A 8 THR OG1 : rot -160:sc= 0 USER MOD Single : A 14 THR OG1 : rot 140:sc= -0.129 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -87:sc= -1.88! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.323 USER MOD Single : A 30 SER OG : rot 180:sc= -0.011 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.239 5.654 1.234 1.00 0.00 N ATOM 2 CA VAL A 1 7.870 5.067 1.347 1.00 0.00 C ATOM 3 C VAL A 1 7.276 4.827 -0.042 1.00 0.00 C ATOM 4 O VAL A 1 7.213 5.719 -0.864 1.00 0.00 O ATOM 5 CB VAL A 1 7.049 6.112 2.104 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.846 6.615 3.309 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.733 7.289 1.173 1.00 0.00 C ATOM 0 H1 VAL A 1 9.774 5.457 2.104 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.732 5.232 0.421 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.166 6.682 1.098 1.00 0.00 H new ATOM 0 HA VAL A 1 7.879 4.105 1.859 1.00 0.00 H new ATOM 0 HB VAL A 1 6.118 5.661 2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.260 7.360 3.848 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.069 5.779 3.972 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.778 7.065 2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.148 8.033 1.713 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.663 7.740 0.828 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.163 6.932 0.316 1.00 0.00 H new ATOM 19 N ILE A 2 6.831 3.632 -0.306 1.00 0.00 N ATOM 20 CA ILE A 2 6.231 3.339 -1.635 1.00 0.00 C ATOM 21 C ILE A 2 5.032 4.260 -1.885 1.00 0.00 C ATOM 22 O ILE A 2 4.487 4.845 -0.971 1.00 0.00 O ATOM 23 CB ILE A 2 5.786 1.879 -1.545 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.990 0.968 -1.788 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.715 1.598 -2.604 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.610 1.298 -3.146 1.00 0.00 C ATOM 0 H ILE A 2 6.857 2.845 0.342 1.00 0.00 H new ATOM 0 HA ILE A 2 6.928 3.502 -2.457 1.00 0.00 H new ATOM 0 HB ILE A 2 5.373 1.688 -0.555 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.727 1.103 -0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.681 -0.077 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.401 0.556 -2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.856 2.248 -2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.125 1.790 -3.596 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.469 0.650 -3.321 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.871 1.141 -3.931 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.934 2.339 -3.155 1.00 0.00 H new ATOM 38 N HIS A 3 4.621 4.396 -3.118 1.00 0.00 N ATOM 39 CA HIS A 3 3.463 5.286 -3.419 1.00 0.00 C ATOM 40 C HIS A 3 2.686 4.764 -4.631 1.00 0.00 C ATOM 41 O HIS A 3 3.240 4.552 -5.692 1.00 0.00 O ATOM 42 CB HIS A 3 4.084 6.644 -3.727 1.00 0.00 C ATOM 43 CG HIS A 3 3.902 7.555 -2.546 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.716 8.232 -2.312 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.742 7.904 -1.519 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.874 8.948 -1.183 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.093 8.783 -0.660 1.00 0.00 N ATOM 0 H HIS A 3 5.035 3.931 -3.926 1.00 0.00 H new ATOM 0 HA HIS A 3 2.756 5.335 -2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.144 6.529 -3.952 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.616 7.078 -4.611 1.00 0.00 H new ATOM 0 HD1 HIS A 3 1.876 8.195 -2.890 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.755 7.549 -1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.110 9.578 -0.753 1.00 0.00 H new ATOM 55 N CYS A 4 1.405 4.566 -4.483 1.00 0.00 N ATOM 56 CA CYS A 4 0.589 4.069 -5.626 1.00 0.00 C ATOM 57 C CYS A 4 -0.604 4.999 -5.865 1.00 0.00 C ATOM 58 O CYS A 4 -1.594 4.617 -6.455 1.00 0.00 O ATOM 59 CB CYS A 4 0.108 2.684 -5.194 1.00 0.00 C ATOM 60 SG CYS A 4 -0.903 2.834 -3.701 1.00 0.00 S ATOM 0 H CYS A 4 0.888 4.727 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 4 1.157 4.033 -6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.472 2.223 -5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.962 2.034 -5.004 1.00 0.00 H new ATOM 65 N ASP A 5 -0.514 6.218 -5.407 1.00 0.00 N ATOM 66 CA ASP A 5 -1.640 7.176 -5.604 1.00 0.00 C ATOM 67 C ASP A 5 -1.183 8.602 -5.261 1.00 0.00 C ATOM 68 O ASP A 5 -0.170 9.068 -5.741 1.00 0.00 O ATOM 69 CB ASP A 5 -2.727 6.705 -4.636 1.00 0.00 C ATOM 70 CG ASP A 5 -2.202 6.788 -3.202 1.00 0.00 C ATOM 71 OD1 ASP A 5 -1.013 6.590 -3.016 1.00 0.00 O ATOM 72 OD2 ASP A 5 -2.997 7.050 -2.315 1.00 0.00 O ATOM 0 H ASP A 5 0.291 6.592 -4.905 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.996 7.199 -6.634 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.619 7.323 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.018 5.681 -4.869 1.00 0.00 H new ATOM 77 N ALA A 6 -1.919 9.297 -4.432 1.00 0.00 N ATOM 78 CA ALA A 6 -1.515 10.684 -4.065 1.00 0.00 C ATOM 79 C ALA A 6 -1.793 10.943 -2.581 1.00 0.00 C ATOM 80 O ALA A 6 -1.738 12.064 -2.114 1.00 0.00 O ATOM 81 CB ALA A 6 -2.385 11.590 -4.937 1.00 0.00 C ATOM 0 H ALA A 6 -2.779 8.964 -3.996 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.451 10.860 -4.224 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.149 12.633 -4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.191 11.378 -5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.437 11.405 -4.718 1.00 0.00 H new ATOM 87 N ALA A 7 -2.094 9.913 -1.836 1.00 0.00 N ATOM 88 CA ALA A 7 -2.377 10.101 -0.383 1.00 0.00 C ATOM 89 C ALA A 7 -1.755 8.965 0.435 1.00 0.00 C ATOM 90 O ALA A 7 -0.660 9.086 0.949 1.00 0.00 O ATOM 91 CB ALA A 7 -3.901 10.065 -0.275 1.00 0.00 C ATOM 0 H ALA A 7 -2.156 8.951 -2.170 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.958 11.031 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.195 10.197 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.327 10.868 -0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.269 9.105 -0.637 1.00 0.00 H new ATOM 97 N THR A 8 -2.447 7.863 0.565 1.00 0.00 N ATOM 98 CA THR A 8 -1.898 6.721 1.357 1.00 0.00 C ATOM 99 C THR A 8 -0.403 6.543 1.077 1.00 0.00 C ATOM 100 O THR A 8 0.051 6.688 -0.041 1.00 0.00 O ATOM 101 CB THR A 8 -2.676 5.494 0.879 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.048 5.643 1.216 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.117 4.241 1.555 1.00 0.00 C ATOM 0 H THR A 8 -3.368 7.704 0.157 1.00 0.00 H new ATOM 0 HA THR A 8 -2.003 6.882 2.430 1.00 0.00 H new ATOM 0 HB THR A 8 -2.576 5.398 -0.202 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.484 4.765 1.209 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.671 3.366 1.215 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.064 4.127 1.296 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.217 4.336 2.636 1.00 0.00 H new ATOM 111 N ILE A 9 0.364 6.221 2.082 1.00 0.00 N ATOM 112 CA ILE A 9 1.827 6.023 1.872 1.00 0.00 C ATOM 113 C ILE A 9 2.262 4.676 2.454 1.00 0.00 C ATOM 114 O ILE A 9 1.727 4.215 3.443 1.00 0.00 O ATOM 115 CB ILE A 9 2.498 7.174 2.625 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.732 8.476 2.361 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.939 7.325 2.140 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.455 9.642 3.038 1.00 0.00 C ATOM 0 H ILE A 9 0.041 6.086 3.040 1.00 0.00 H new ATOM 0 HA ILE A 9 2.096 6.018 0.816 1.00 0.00 H new ATOM 0 HB ILE A 9 2.492 6.961 3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.657 8.655 1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.714 8.395 2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.419 8.144 2.675 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.485 6.400 2.327 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.943 7.538 1.071 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.910 10.567 2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.507 9.464 4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.464 9.727 2.635 1.00 0.00 H new ATOM 130 N CYS A 10 3.225 4.039 1.848 1.00 0.00 N ATOM 131 CA CYS A 10 3.686 2.719 2.368 1.00 0.00 C ATOM 132 C CYS A 10 5.180 2.766 2.693 1.00 0.00 C ATOM 133 O CYS A 10 5.941 3.428 2.016 1.00 0.00 O ATOM 134 CB CYS A 10 3.423 1.734 1.229 1.00 0.00 C ATOM 135 SG CYS A 10 1.658 1.340 1.163 1.00 0.00 S ATOM 0 H CYS A 10 3.713 4.373 1.017 1.00 0.00 H new ATOM 0 HA CYS A 10 3.170 2.437 3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.746 2.164 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.004 0.824 1.380 1.00 0.00 H new ATOM 140 N PRO A 11 5.548 2.052 3.720 1.00 0.00 N ATOM 141 CA PRO A 11 6.963 2.002 4.138 1.00 0.00 C ATOM 142 C PRO A 11 7.777 1.157 3.154 1.00 0.00 C ATOM 143 O PRO A 11 7.281 0.732 2.129 1.00 0.00 O ATOM 144 CB PRO A 11 6.915 1.337 5.509 1.00 0.00 C ATOM 145 CG PRO A 11 5.649 0.534 5.505 1.00 0.00 C ATOM 146 CD PRO A 11 4.684 1.236 4.577 1.00 0.00 C ATOM 0 HA PRO A 11 7.435 2.984 4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.785 0.701 5.670 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.910 2.079 6.308 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.839 -0.484 5.165 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.234 0.463 6.511 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.101 0.523 3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.974 1.851 5.130 1.00 0.00 H new ATOM 154 N ASP A 12 9.021 0.910 3.456 1.00 0.00 N ATOM 155 CA ASP A 12 9.863 0.092 2.535 1.00 0.00 C ATOM 156 C ASP A 12 9.696 -1.399 2.841 1.00 0.00 C ATOM 157 O ASP A 12 9.423 -1.787 3.959 1.00 0.00 O ATOM 158 CB ASP A 12 11.298 0.536 2.818 1.00 0.00 C ATOM 159 CG ASP A 12 11.435 2.035 2.540 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.430 2.724 2.606 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.542 2.468 2.266 1.00 0.00 O ATOM 0 H ASP A 12 9.492 1.238 4.299 1.00 0.00 H new ATOM 0 HA ASP A 12 9.586 0.233 1.490 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.558 0.323 3.855 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.993 -0.025 2.193 1.00 0.00 H new ATOM 166 N GLY A 13 9.859 -2.237 1.854 1.00 0.00 N ATOM 167 CA GLY A 13 9.712 -3.702 2.088 1.00 0.00 C ATOM 168 C GLY A 13 8.247 -4.104 1.912 1.00 0.00 C ATOM 169 O GLY A 13 7.862 -5.220 2.199 1.00 0.00 O ATOM 0 H GLY A 13 10.087 -1.971 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.338 -4.257 1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.051 -3.956 3.092 1.00 0.00 H new ATOM 173 N THR A 14 7.427 -3.205 1.441 1.00 0.00 N ATOM 174 CA THR A 14 5.988 -3.541 1.245 1.00 0.00 C ATOM 175 C THR A 14 5.514 -3.065 -0.129 1.00 0.00 C ATOM 176 O THR A 14 6.188 -2.311 -0.802 1.00 0.00 O ATOM 177 CB THR A 14 5.250 -2.786 2.351 1.00 0.00 C ATOM 178 OG1 THR A 14 5.800 -1.482 2.481 1.00 0.00 O ATOM 179 CG2 THR A 14 5.402 -3.539 3.675 1.00 0.00 C ATOM 0 H THR A 14 7.690 -2.254 1.184 1.00 0.00 H new ATOM 0 HA THR A 14 5.808 -4.615 1.290 1.00 0.00 H new ATOM 0 HB THR A 14 4.193 -2.712 2.097 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.078 -0.836 2.630 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.876 -3.000 4.463 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.980 -4.539 3.575 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.459 -3.615 3.931 1.00 0.00 H new ATOM 187 N THR A 15 4.357 -3.494 -0.547 1.00 0.00 N ATOM 188 CA THR A 15 3.837 -3.060 -1.875 1.00 0.00 C ATOM 189 C THR A 15 2.415 -2.515 -1.733 1.00 0.00 C ATOM 190 O THR A 15 1.615 -3.027 -0.974 1.00 0.00 O ATOM 191 CB THR A 15 3.847 -4.324 -2.740 1.00 0.00 C ATOM 192 OG1 THR A 15 3.456 -3.992 -4.066 1.00 0.00 O ATOM 193 CG2 THR A 15 2.873 -5.354 -2.164 1.00 0.00 C ATOM 0 H THR A 15 3.748 -4.126 -0.028 1.00 0.00 H new ATOM 0 HA THR A 15 4.439 -2.264 -2.314 1.00 0.00 H new ATOM 0 HB THR A 15 4.852 -4.746 -2.749 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.464 -4.800 -4.621 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.884 -6.251 -2.783 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.173 -5.610 -1.148 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.867 -4.935 -2.150 1.00 0.00 H new ATOM 201 N CYS A 16 2.094 -1.477 -2.454 1.00 0.00 N ATOM 202 CA CYS A 16 0.724 -0.898 -2.358 1.00 0.00 C ATOM 203 C CYS A 16 -0.307 -1.895 -2.887 1.00 0.00 C ATOM 204 O CYS A 16 -0.098 -2.546 -3.892 1.00 0.00 O ATOM 205 CB CYS A 16 0.760 0.352 -3.238 1.00 0.00 C ATOM 206 SG CYS A 16 0.099 1.761 -2.313 1.00 0.00 S ATOM 0 H CYS A 16 2.721 -1.004 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 16 0.444 -0.665 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.783 0.558 -3.554 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.174 0.190 -4.143 1.00 0.00 H new ATOM 211 N SER A 17 -1.419 -2.022 -2.219 1.00 0.00 N ATOM 212 CA SER A 17 -2.459 -2.979 -2.685 1.00 0.00 C ATOM 213 C SER A 17 -3.854 -2.466 -2.320 1.00 0.00 C ATOM 214 O SER A 17 -4.079 -1.962 -1.234 1.00 0.00 O ATOM 215 CB SER A 17 -2.157 -4.281 -1.947 1.00 0.00 C ATOM 216 OG SER A 17 -2.676 -5.376 -2.691 1.00 0.00 O ATOM 0 H SER A 17 -1.652 -1.505 -1.371 1.00 0.00 H new ATOM 0 HA SER A 17 -2.444 -3.110 -3.767 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.081 -4.395 -1.813 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.602 -4.260 -0.952 1.00 0.00 H new ATOM 0 HG SER A 17 -2.482 -6.213 -2.220 1.00 0.00 H new ATOM 222 N LEU A 18 -4.793 -2.595 -3.217 1.00 0.00 N ATOM 223 CA LEU A 18 -6.174 -2.122 -2.921 1.00 0.00 C ATOM 224 C LEU A 18 -7.031 -3.286 -2.424 1.00 0.00 C ATOM 225 O LEU A 18 -7.060 -4.346 -3.018 1.00 0.00 O ATOM 226 CB LEU A 18 -6.711 -1.597 -4.256 1.00 0.00 C ATOM 227 CG LEU A 18 -7.583 -0.348 -4.025 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.635 -0.257 -5.129 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.290 -0.440 -2.665 1.00 0.00 C ATOM 0 H LEU A 18 -4.663 -3.007 -4.141 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.191 -1.356 -2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.881 -1.352 -4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.297 -2.372 -4.751 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.947 0.537 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.254 0.626 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.141 -0.183 -6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.262 -1.149 -5.109 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.903 0.448 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.924 -1.327 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.546 -0.507 -1.872 1.00 0.00 H new ATOM 241 N SER A 19 -7.724 -3.099 -1.340 1.00 0.00 N ATOM 242 CA SER A 19 -8.574 -4.193 -0.803 1.00 0.00 C ATOM 243 C SER A 19 -9.875 -4.297 -1.594 1.00 0.00 C ATOM 244 O SER A 19 -10.197 -3.431 -2.385 1.00 0.00 O ATOM 245 CB SER A 19 -8.864 -3.785 0.632 1.00 0.00 C ATOM 246 OG SER A 19 -8.820 -2.372 0.728 1.00 0.00 O ATOM 0 H SER A 19 -7.739 -2.233 -0.801 1.00 0.00 H new ATOM 0 HA SER A 19 -8.085 -5.165 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.844 -4.153 0.937 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.132 -4.231 1.305 1.00 0.00 H new ATOM 0 HG SER A 19 -7.899 -2.084 0.898 1.00 0.00 H new ATOM 252 N PRO A 20 -10.589 -5.353 -1.335 1.00 0.00 N ATOM 253 CA PRO A 20 -11.877 -5.582 -2.018 1.00 0.00 C ATOM 254 C PRO A 20 -12.905 -4.560 -1.548 1.00 0.00 C ATOM 255 O PRO A 20 -13.942 -4.381 -2.155 1.00 0.00 O ATOM 256 CB PRO A 20 -12.268 -6.994 -1.594 1.00 0.00 C ATOM 257 CG PRO A 20 -11.532 -7.231 -0.311 1.00 0.00 C ATOM 258 CD PRO A 20 -10.268 -6.408 -0.376 1.00 0.00 C ATOM 0 HA PRO A 20 -11.817 -5.479 -3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.345 -7.080 -1.453 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.987 -7.726 -2.351 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.141 -6.938 0.544 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.299 -8.289 -0.188 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.008 -5.997 0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.418 -7.005 -0.707 1.00 0.00 H new ATOM 266 N TYR A 21 -12.613 -3.869 -0.483 1.00 0.00 N ATOM 267 CA TYR A 21 -13.560 -2.833 0.013 1.00 0.00 C ATOM 268 C TYR A 21 -13.200 -1.480 -0.599 1.00 0.00 C ATOM 269 O TYR A 21 -13.945 -0.525 -0.504 1.00 0.00 O ATOM 270 CB TYR A 21 -13.370 -2.789 1.535 1.00 0.00 C ATOM 271 CG TYR A 21 -13.019 -4.162 2.063 1.00 0.00 C ATOM 272 CD1 TYR A 21 -13.863 -5.250 1.811 1.00 0.00 C ATOM 273 CD2 TYR A 21 -11.854 -4.339 2.817 1.00 0.00 C ATOM 274 CE1 TYR A 21 -13.539 -6.516 2.313 1.00 0.00 C ATOM 275 CE2 TYR A 21 -11.532 -5.602 3.320 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.373 -6.692 3.070 1.00 0.00 C ATOM 277 OH TYR A 21 -12.054 -7.939 3.567 1.00 0.00 O ATOM 0 H TYR A 21 -11.760 -3.977 0.066 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.592 -3.059 -0.255 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.580 -2.082 1.789 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.283 -2.432 2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.763 -5.113 1.230 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.203 -3.499 3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.188 -7.357 2.117 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.633 -5.737 3.903 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.213 -7.886 4.068 1.00 0.00 H new ATOM 287 N GLY A 22 -12.055 -1.391 -1.225 1.00 0.00 N ATOM 288 CA GLY A 22 -11.639 -0.099 -1.837 1.00 0.00 C ATOM 289 C GLY A 22 -10.717 0.650 -0.873 1.00 0.00 C ATOM 290 O GLY A 22 -10.593 1.857 -0.931 1.00 0.00 O ATOM 0 H GLY A 22 -11.392 -2.158 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.125 -0.281 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.516 0.507 -2.063 1.00 0.00 H new ATOM 294 N VAL A 23 -10.065 -0.055 0.013 1.00 0.00 N ATOM 295 CA VAL A 23 -9.148 0.623 0.977 1.00 0.00 C ATOM 296 C VAL A 23 -7.691 0.445 0.536 1.00 0.00 C ATOM 297 O VAL A 23 -7.226 -0.657 0.322 1.00 0.00 O ATOM 298 CB VAL A 23 -9.395 -0.074 2.318 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.594 0.624 3.414 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.886 -0.016 2.657 1.00 0.00 C ATOM 0 H VAL A 23 -10.127 -1.068 0.111 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.331 1.696 1.037 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.079 -1.115 2.248 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.771 0.126 4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.532 0.579 3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.906 1.666 3.485 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.062 -0.512 3.611 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.203 1.025 2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.456 -0.519 1.876 1.00 0.00 H new ATOM 310 N TRP A 24 -6.970 1.526 0.391 1.00 0.00 N ATOM 311 CA TRP A 24 -5.543 1.424 -0.042 1.00 0.00 C ATOM 312 C TRP A 24 -4.650 1.078 1.152 1.00 0.00 C ATOM 313 O TRP A 24 -4.569 1.818 2.111 1.00 0.00 O ATOM 314 CB TRP A 24 -5.196 2.815 -0.574 1.00 0.00 C ATOM 315 CG TRP A 24 -5.358 2.840 -2.058 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.002 3.807 -2.752 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.878 1.881 -3.042 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.948 3.500 -4.100 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.265 2.321 -4.329 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.148 0.681 -2.943 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.944 1.599 -5.476 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.822 -0.051 -4.101 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.221 0.411 -5.364 1.00 0.00 C ATOM 0 H TRP A 24 -7.307 2.475 0.553 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.393 0.645 -0.790 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.843 3.562 -0.115 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.171 3.073 -0.306 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.480 4.676 -2.324 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.362 4.074 -4.835 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.836 0.320 -1.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.253 1.957 -6.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.263 -0.971 -4.016 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.969 -0.153 -6.250 1.00 0.00 H new ATOM 334 N TYR A 25 -3.972 -0.037 1.102 1.00 0.00 N ATOM 335 CA TYR A 25 -3.082 -0.414 2.240 1.00 0.00 C ATOM 336 C TYR A 25 -1.782 -1.029 1.722 1.00 0.00 C ATOM 337 O TYR A 25 -1.658 -1.355 0.557 1.00 0.00 O ATOM 338 CB TYR A 25 -3.876 -1.441 3.044 1.00 0.00 C ATOM 339 CG TYR A 25 -4.112 -2.666 2.200 1.00 0.00 C ATOM 340 CD1 TYR A 25 -3.097 -3.616 2.044 1.00 0.00 C ATOM 341 CD2 TYR A 25 -5.348 -2.852 1.575 1.00 0.00 C ATOM 342 CE1 TYR A 25 -3.319 -4.754 1.262 1.00 0.00 C ATOM 343 CE2 TYR A 25 -5.571 -3.988 0.793 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.557 -4.941 0.636 1.00 0.00 C ATOM 345 OH TYR A 25 -4.779 -6.064 -0.136 1.00 0.00 O ATOM 0 H TYR A 25 -3.995 -0.700 0.327 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.803 0.450 2.843 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.332 -1.709 3.949 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.828 -1.015 3.359 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.142 -3.471 2.527 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.131 -2.118 1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.536 -5.488 1.141 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.526 -4.131 0.309 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.690 -6.038 -0.497 1.00 0.00 H new ATOM 355 N CYS A 26 -0.810 -1.189 2.578 1.00 0.00 N ATOM 356 CA CYS A 26 0.486 -1.780 2.136 1.00 0.00 C ATOM 357 C CYS A 26 0.500 -3.288 2.403 1.00 0.00 C ATOM 358 O CYS A 26 0.530 -3.727 3.535 1.00 0.00 O ATOM 359 CB CYS A 26 1.553 -1.078 2.982 1.00 0.00 C ATOM 360 SG CYS A 26 1.224 0.703 3.030 1.00 0.00 S ATOM 0 H CYS A 26 -0.857 -0.936 3.565 1.00 0.00 H new ATOM 0 HA CYS A 26 0.657 -1.644 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.554 -1.484 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.542 -1.263 2.563 1.00 0.00 H new ATOM 365 N SER A 27 0.479 -4.082 1.367 1.00 0.00 N ATOM 366 CA SER A 27 0.491 -5.560 1.563 1.00 0.00 C ATOM 367 C SER A 27 1.919 -6.102 1.449 1.00 0.00 C ATOM 368 O SER A 27 2.723 -5.580 0.705 1.00 0.00 O ATOM 369 CB SER A 27 -0.378 -6.112 0.437 1.00 0.00 C ATOM 370 OG SER A 27 -1.183 -7.172 0.939 1.00 0.00 O ATOM 0 H SER A 27 0.454 -3.772 0.396 1.00 0.00 H new ATOM 0 HA SER A 27 0.121 -5.847 2.547 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.009 -5.323 0.029 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.249 -6.472 -0.379 1.00 0.00 H new ATOM 0 HG SER A 27 -1.743 -7.527 0.218 1.00 0.00 H new ATOM 376 N PRO A 28 2.182 -7.137 2.199 1.00 0.00 N ATOM 377 CA PRO A 28 3.520 -7.762 2.184 1.00 0.00 C ATOM 378 C PRO A 28 3.691 -8.631 0.934 1.00 0.00 C ATOM 379 O PRO A 28 2.902 -9.517 0.671 1.00 0.00 O ATOM 380 CB PRO A 28 3.529 -8.624 3.439 1.00 0.00 C ATOM 381 CG PRO A 28 2.085 -8.926 3.722 1.00 0.00 C ATOM 382 CD PRO A 28 1.263 -7.804 3.124 1.00 0.00 C ATOM 0 HA PRO A 28 4.330 -7.033 2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.099 -9.540 3.283 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.992 -8.098 4.274 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.801 -9.884 3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.911 -8.999 4.796 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.384 -8.187 2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.905 -7.119 3.893 1.00 0.00 H new ATOM 390 N PHE A 29 4.718 -8.391 0.166 1.00 0.00 N ATOM 391 CA PHE A 29 4.937 -9.211 -1.061 1.00 0.00 C ATOM 392 C PHE A 29 6.079 -10.207 -0.835 1.00 0.00 C ATOM 393 O PHE A 29 6.952 -9.989 -0.019 1.00 0.00 O ATOM 394 CB PHE A 29 5.315 -8.204 -2.147 1.00 0.00 C ATOM 395 CG PHE A 29 6.644 -7.574 -1.813 1.00 0.00 C ATOM 396 CD1 PHE A 29 7.834 -8.239 -2.133 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.687 -6.324 -1.185 1.00 0.00 C ATOM 398 CE1 PHE A 29 9.067 -7.652 -1.826 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.921 -5.737 -0.879 1.00 0.00 C ATOM 400 CZ PHE A 29 9.111 -6.401 -1.199 1.00 0.00 C ATOM 0 H PHE A 29 5.414 -7.664 0.334 1.00 0.00 H new ATOM 0 HA PHE A 29 4.056 -9.793 -1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.370 -8.702 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.547 -7.435 -2.227 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.800 -9.204 -2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.769 -5.812 -0.937 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.985 -8.164 -2.073 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.955 -4.772 -0.396 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.063 -5.948 -0.962 1.00 0.00 H new ATOM 410 N SER A 30 6.077 -11.298 -1.549 1.00 0.00 N ATOM 411 CA SER A 30 7.161 -12.307 -1.371 1.00 0.00 C ATOM 412 C SER A 30 7.335 -12.644 0.113 1.00 0.00 C ATOM 413 O SER A 30 8.047 -11.917 0.785 1.00 0.00 O ATOM 414 CB SER A 30 8.420 -11.633 -1.915 1.00 0.00 C ATOM 415 OG SER A 30 8.271 -11.416 -3.312 1.00 0.00 O ATOM 416 OXT SER A 30 6.751 -13.621 0.551 1.00 0.00 O ATOM 0 H SER A 30 5.373 -11.535 -2.248 1.00 0.00 H new ATOM 0 HA SER A 30 6.941 -13.243 -1.885 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.588 -10.685 -1.404 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.292 -12.258 -1.723 1.00 0.00 H new ATOM 0 HG SER A 30 9.076 -10.982 -3.663 1.00 0.00 H new TER 422 SER A 30