USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 -156:sc= 0.612! USER MOD Set 1.2: A 25 TYR OH : rot 65:sc= 1.31 USER MOD Single : A 1 VAL N :NH3+ 144:sc= -1.85! (180deg=-2.81!) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 8 THR OG1 : rot -130:sc= -0.111 USER MOD Single : A 14 THR OG1 : rot 140:sc= -0.116 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 126:sc= 1.26 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -1.36 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.181 6.850 1.450 1.00 0.00 N ATOM 2 CA VAL A 1 8.024 5.936 1.674 1.00 0.00 C ATOM 3 C VAL A 1 7.267 5.708 0.363 1.00 0.00 C ATOM 4 O VAL A 1 6.760 6.632 -0.242 1.00 0.00 O ATOM 5 CB VAL A 1 7.136 6.663 2.684 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.876 6.793 4.016 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.796 8.055 2.150 1.00 0.00 C ATOM 0 H1 VAL A 1 9.305 7.463 2.281 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.044 6.288 1.302 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.002 7.437 0.610 1.00 0.00 H new ATOM 0 HA VAL A 1 8.336 4.956 2.035 1.00 0.00 H new ATOM 0 HB VAL A 1 6.217 6.096 2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.242 7.311 4.735 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.119 5.801 4.396 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.795 7.360 3.868 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.163 8.576 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.715 8.621 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.267 7.962 1.201 1.00 0.00 H new ATOM 19 N ILE A 2 7.181 4.483 -0.078 1.00 0.00 N ATOM 20 CA ILE A 2 6.450 4.194 -1.346 1.00 0.00 C ATOM 21 C ILE A 2 5.115 4.946 -1.366 1.00 0.00 C ATOM 22 O ILE A 2 4.570 5.288 -0.335 1.00 0.00 O ATOM 23 CB ILE A 2 6.218 2.683 -1.327 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.566 1.959 -1.386 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.370 2.279 -2.535 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.278 2.303 -2.697 1.00 0.00 C ATOM 0 H ILE A 2 7.585 3.669 0.385 1.00 0.00 H new ATOM 0 HA ILE A 2 7.004 4.510 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 2 5.697 2.409 -0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.184 2.251 -0.537 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.415 0.882 -1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.205 1.202 -2.520 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.410 2.793 -2.494 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.890 2.554 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.237 1.787 -2.737 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.662 1.989 -3.539 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.443 3.379 -2.750 1.00 0.00 H new ATOM 38 N HIS A 3 4.584 5.210 -2.530 1.00 0.00 N ATOM 39 CA HIS A 3 3.288 5.945 -2.608 1.00 0.00 C ATOM 40 C HIS A 3 2.311 5.217 -3.538 1.00 0.00 C ATOM 41 O HIS A 3 1.244 4.803 -3.130 1.00 0.00 O ATOM 42 CB HIS A 3 3.647 7.317 -3.180 1.00 0.00 C ATOM 43 CG HIS A 3 3.653 8.336 -2.075 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.503 9.001 -1.676 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.659 8.816 -1.276 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.845 9.838 -0.679 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.149 9.763 -0.395 1.00 0.00 N ATOM 0 H HIS A 3 4.991 4.949 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 3 2.800 6.019 -1.636 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.626 7.278 -3.659 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.928 7.602 -3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.692 8.505 -1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.151 10.491 -0.171 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.660 10.288 0.315 1.00 0.00 H new ATOM 55 N CYS A 4 2.666 5.061 -4.786 1.00 0.00 N ATOM 56 CA CYS A 4 1.752 4.364 -5.738 1.00 0.00 C ATOM 57 C CYS A 4 0.487 5.196 -5.964 1.00 0.00 C ATOM 58 O CYS A 4 0.256 5.717 -7.037 1.00 0.00 O ATOM 59 CB CYS A 4 1.402 3.044 -5.052 1.00 0.00 C ATOM 60 SG CYS A 4 1.397 1.711 -6.274 1.00 0.00 S ATOM 0 H CYS A 4 3.546 5.385 -5.186 1.00 0.00 H new ATOM 0 HA CYS A 4 2.212 4.211 -6.714 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.125 2.828 -4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.425 3.118 -4.575 1.00 0.00 H new ATOM 65 N ASP A 5 -0.334 5.326 -4.958 1.00 0.00 N ATOM 66 CA ASP A 5 -1.583 6.126 -5.112 1.00 0.00 C ATOM 67 C ASP A 5 -1.273 7.620 -4.966 1.00 0.00 C ATOM 68 O ASP A 5 -0.281 8.109 -5.470 1.00 0.00 O ATOM 69 CB ASP A 5 -2.493 5.653 -3.978 1.00 0.00 C ATOM 70 CG ASP A 5 -1.900 6.080 -2.636 1.00 0.00 C ATOM 71 OD1 ASP A 5 -0.809 5.633 -2.324 1.00 0.00 O ATOM 72 OD2 ASP A 5 -2.547 6.846 -1.941 1.00 0.00 O ATOM 0 H ASP A 5 -0.194 4.913 -4.036 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.045 5.992 -6.090 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.491 6.076 -4.098 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.600 4.569 -4.012 1.00 0.00 H new ATOM 77 N ALA A 6 -2.115 8.350 -4.284 1.00 0.00 N ATOM 78 CA ALA A 6 -1.865 9.809 -4.112 1.00 0.00 C ATOM 79 C ALA A 6 -1.949 10.194 -2.632 1.00 0.00 C ATOM 80 O ALA A 6 -1.666 11.314 -2.255 1.00 0.00 O ATOM 81 CB ALA A 6 -2.977 10.494 -4.907 1.00 0.00 C ATOM 0 H ALA A 6 -2.963 7.999 -3.840 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.873 10.101 -4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.865 11.576 -4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.914 10.195 -5.953 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.946 10.201 -4.504 1.00 0.00 H new ATOM 87 N ALA A 7 -2.334 9.274 -1.790 1.00 0.00 N ATOM 88 CA ALA A 7 -2.434 9.588 -0.336 1.00 0.00 C ATOM 89 C ALA A 7 -1.858 8.438 0.494 1.00 0.00 C ATOM 90 O ALA A 7 -0.859 8.585 1.168 1.00 0.00 O ATOM 91 CB ALA A 7 -3.932 9.743 -0.066 1.00 0.00 C ATOM 0 H ALA A 7 -2.584 8.319 -2.046 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.876 10.485 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.090 9.976 0.987 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.331 10.551 -0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.444 8.813 -0.312 1.00 0.00 H new ATOM 97 N THR A 8 -2.482 7.293 0.450 1.00 0.00 N ATOM 98 CA THR A 8 -1.970 6.134 1.237 1.00 0.00 C ATOM 99 C THR A 8 -0.466 5.957 1.004 1.00 0.00 C ATOM 100 O THR A 8 -0.032 5.601 -0.073 1.00 0.00 O ATOM 101 CB THR A 8 -2.739 4.925 0.704 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.068 4.951 1.209 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.045 3.639 1.155 1.00 0.00 C ATOM 0 H THR A 8 -3.324 7.109 -0.096 1.00 0.00 H new ATOM 0 HA THR A 8 -2.111 6.269 2.309 1.00 0.00 H new ATOM 0 HB THR A 8 -2.763 4.960 -0.385 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.290 4.076 1.591 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.593 2.777 0.775 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.026 3.620 0.768 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.020 3.602 2.244 1.00 0.00 H new ATOM 111 N ILE A 9 0.332 6.200 2.008 1.00 0.00 N ATOM 112 CA ILE A 9 1.806 6.041 1.844 1.00 0.00 C ATOM 113 C ILE A 9 2.227 4.619 2.219 1.00 0.00 C ATOM 114 O ILE A 9 1.597 3.969 3.029 1.00 0.00 O ATOM 115 CB ILE A 9 2.424 7.055 2.808 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.667 8.382 2.711 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.893 7.277 2.442 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.411 9.455 3.510 1.00 0.00 C ATOM 0 H ILE A 9 0.028 6.501 2.934 1.00 0.00 H new ATOM 0 HA ILE A 9 2.128 6.208 0.816 1.00 0.00 H new ATOM 0 HB ILE A 9 2.357 6.674 3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.578 8.687 1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.654 8.264 3.096 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.334 8.000 3.129 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.432 6.333 2.513 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.961 7.657 1.423 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.872 10.400 3.441 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.477 9.151 4.555 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.415 9.580 3.105 1.00 0.00 H new ATOM 130 N CYS A 10 3.288 4.129 1.638 1.00 0.00 N ATOM 131 CA CYS A 10 3.744 2.747 1.966 1.00 0.00 C ATOM 132 C CYS A 10 5.220 2.757 2.371 1.00 0.00 C ATOM 133 O CYS A 10 6.022 3.452 1.782 1.00 0.00 O ATOM 134 CB CYS A 10 3.551 1.946 0.677 1.00 0.00 C ATOM 135 SG CYS A 10 1.809 1.480 0.501 1.00 0.00 S ATOM 0 H CYS A 10 3.858 4.624 0.952 1.00 0.00 H new ATOM 0 HA CYS A 10 3.187 2.319 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.867 2.539 -0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.176 1.053 0.695 1.00 0.00 H new ATOM 140 N PRO A 11 5.526 1.976 3.370 1.00 0.00 N ATOM 141 CA PRO A 11 6.916 1.885 3.861 1.00 0.00 C ATOM 142 C PRO A 11 7.771 1.061 2.892 1.00 0.00 C ATOM 143 O PRO A 11 7.415 0.868 1.746 1.00 0.00 O ATOM 144 CB PRO A 11 6.781 1.171 5.200 1.00 0.00 C ATOM 145 CG PRO A 11 5.505 0.388 5.099 1.00 0.00 C ATOM 146 CD PRO A 11 4.609 1.118 4.124 1.00 0.00 C ATOM 0 HA PRO A 11 7.401 2.857 3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.632 0.516 5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.742 1.883 6.024 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.703 -0.627 4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.026 0.306 6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.083 0.423 3.469 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.850 1.704 4.642 1.00 0.00 H new ATOM 154 N ASP A 12 8.893 0.573 3.344 1.00 0.00 N ATOM 155 CA ASP A 12 9.767 -0.240 2.447 1.00 0.00 C ATOM 156 C ASP A 12 9.486 -1.734 2.642 1.00 0.00 C ATOM 157 O ASP A 12 9.100 -2.169 3.709 1.00 0.00 O ATOM 158 CB ASP A 12 11.195 0.095 2.877 1.00 0.00 C ATOM 159 CG ASP A 12 11.430 1.601 2.747 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.525 2.285 2.297 1.00 0.00 O ATOM 161 OD2 ASP A 12 12.509 2.045 3.100 1.00 0.00 O ATOM 0 H ASP A 12 9.243 0.701 4.293 1.00 0.00 H new ATOM 0 HA ASP A 12 9.594 -0.020 1.394 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.359 -0.221 3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.909 -0.449 2.259 1.00 0.00 H new ATOM 166 N GLY A 13 9.677 -2.522 1.618 1.00 0.00 N ATOM 167 CA GLY A 13 9.424 -3.985 1.744 1.00 0.00 C ATOM 168 C GLY A 13 7.930 -4.267 1.571 1.00 0.00 C ATOM 169 O GLY A 13 7.455 -5.347 1.860 1.00 0.00 O ATOM 0 H GLY A 13 9.997 -2.215 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.996 -4.529 0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.760 -4.339 2.718 1.00 0.00 H new ATOM 173 N THR A 14 7.184 -3.304 1.100 1.00 0.00 N ATOM 174 CA THR A 14 5.720 -3.521 0.910 1.00 0.00 C ATOM 175 C THR A 14 5.331 -3.292 -0.552 1.00 0.00 C ATOM 176 O THR A 14 6.107 -2.792 -1.342 1.00 0.00 O ATOM 177 CB THR A 14 5.045 -2.482 1.807 1.00 0.00 C ATOM 178 OG1 THR A 14 5.819 -1.290 1.814 1.00 0.00 O ATOM 179 CG2 THR A 14 4.932 -3.028 3.231 1.00 0.00 C ATOM 0 H THR A 14 7.524 -2.378 0.839 1.00 0.00 H new ATOM 0 HA THR A 14 5.422 -4.539 1.162 1.00 0.00 H new ATOM 0 HB THR A 14 4.047 -2.266 1.425 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.223 -0.513 1.787 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.451 -2.286 3.868 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.337 -3.941 3.224 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.928 -3.247 3.617 1.00 0.00 H new ATOM 187 N THR A 15 4.129 -3.649 -0.916 1.00 0.00 N ATOM 188 CA THR A 15 3.685 -3.447 -2.325 1.00 0.00 C ATOM 189 C THR A 15 2.306 -2.782 -2.357 1.00 0.00 C ATOM 190 O THR A 15 1.543 -2.864 -1.413 1.00 0.00 O ATOM 191 CB THR A 15 3.615 -4.855 -2.922 1.00 0.00 C ATOM 192 OG1 THR A 15 3.326 -4.766 -4.309 1.00 0.00 O ATOM 193 CG2 THR A 15 2.515 -5.654 -2.222 1.00 0.00 C ATOM 0 H THR A 15 3.436 -4.072 -0.299 1.00 0.00 H new ATOM 0 HA THR A 15 4.362 -2.799 -2.882 1.00 0.00 H new ATOM 0 HB THR A 15 4.572 -5.357 -2.781 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.283 -5.667 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.466 -6.656 -2.648 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.737 -5.723 -1.157 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.557 -5.153 -2.361 1.00 0.00 H new ATOM 201 N CYS A 16 1.977 -2.132 -3.440 1.00 0.00 N ATOM 202 CA CYS A 16 0.641 -1.471 -3.539 1.00 0.00 C ATOM 203 C CYS A 16 -0.466 -2.507 -3.350 1.00 0.00 C ATOM 204 O CYS A 16 -0.482 -3.533 -4.001 1.00 0.00 O ATOM 205 CB CYS A 16 0.592 -0.889 -4.952 1.00 0.00 C ATOM 206 SG CYS A 16 2.074 0.108 -5.250 1.00 0.00 S ATOM 0 H CYS A 16 2.574 -2.029 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 16 0.498 -0.704 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.529 -1.693 -5.685 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.301 -0.276 -5.073 1.00 0.00 H new ATOM 211 N SER A 17 -1.383 -2.259 -2.459 1.00 0.00 N ATOM 212 CA SER A 17 -2.472 -3.248 -2.229 1.00 0.00 C ATOM 213 C SER A 17 -3.804 -2.537 -1.979 1.00 0.00 C ATOM 214 O SER A 17 -3.927 -1.724 -1.085 1.00 0.00 O ATOM 215 CB SER A 17 -2.036 -4.017 -0.987 1.00 0.00 C ATOM 216 OG SER A 17 -2.567 -5.335 -1.037 1.00 0.00 O ATOM 0 H SER A 17 -1.426 -1.419 -1.882 1.00 0.00 H new ATOM 0 HA SER A 17 -2.626 -3.900 -3.089 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.948 -4.053 -0.932 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.384 -3.507 -0.089 1.00 0.00 H new ATOM 0 HG SER A 17 -2.635 -5.695 -0.128 1.00 0.00 H new ATOM 222 N LEU A 18 -4.806 -2.852 -2.754 1.00 0.00 N ATOM 223 CA LEU A 18 -6.136 -2.209 -2.552 1.00 0.00 C ATOM 224 C LEU A 18 -7.128 -3.224 -1.982 1.00 0.00 C ATOM 225 O LEU A 18 -7.313 -4.297 -2.522 1.00 0.00 O ATOM 226 CB LEU A 18 -6.581 -1.762 -3.947 1.00 0.00 C ATOM 227 CG LEU A 18 -7.348 -0.438 -3.848 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.195 -0.249 -5.106 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.265 -0.460 -2.620 1.00 0.00 C ATOM 0 H LEU A 18 -4.761 -3.526 -3.518 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.087 -1.375 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.713 -1.642 -4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.213 -2.526 -4.399 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.638 0.383 -3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.742 0.692 -5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.546 -0.230 -5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.902 -1.074 -5.196 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.808 0.483 -2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.975 -1.282 -2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.665 -0.597 -1.720 1.00 0.00 H new ATOM 241 N SER A 19 -7.767 -2.896 -0.897 1.00 0.00 N ATOM 242 CA SER A 19 -8.743 -3.841 -0.297 1.00 0.00 C ATOM 243 C SER A 19 -9.960 -3.997 -1.210 1.00 0.00 C ATOM 244 O SER A 19 -10.189 -3.188 -2.087 1.00 0.00 O ATOM 245 CB SER A 19 -9.148 -3.195 1.024 1.00 0.00 C ATOM 246 OG SER A 19 -10.404 -2.547 0.868 1.00 0.00 O ATOM 0 H SER A 19 -7.655 -2.013 -0.399 1.00 0.00 H new ATOM 0 HA SER A 19 -8.323 -4.837 -0.157 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.211 -3.951 1.807 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.391 -2.475 1.336 1.00 0.00 H new ATOM 0 HG SER A 19 -11.025 -2.869 1.554 1.00 0.00 H new ATOM 252 N PRO A 20 -10.706 -5.035 -0.961 1.00 0.00 N ATOM 253 CA PRO A 20 -11.918 -5.306 -1.761 1.00 0.00 C ATOM 254 C PRO A 20 -12.986 -4.255 -1.469 1.00 0.00 C ATOM 255 O PRO A 20 -14.000 -4.180 -2.134 1.00 0.00 O ATOM 256 CB PRO A 20 -12.362 -6.687 -1.290 1.00 0.00 C ATOM 257 CG PRO A 20 -11.770 -6.839 0.078 1.00 0.00 C ATOM 258 CD PRO A 20 -10.496 -6.030 0.091 1.00 0.00 C ATOM 0 HA PRO A 20 -11.742 -5.271 -2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.449 -6.763 -1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.006 -7.467 -1.963 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.462 -6.483 0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.565 -7.887 0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.331 -5.559 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.625 -6.652 -0.114 1.00 0.00 H new ATOM 266 N TYR A 21 -12.757 -3.431 -0.486 1.00 0.00 N ATOM 267 CA TYR A 21 -13.746 -2.369 -0.155 1.00 0.00 C ATOM 268 C TYR A 21 -13.281 -1.030 -0.735 1.00 0.00 C ATOM 269 O TYR A 21 -13.942 -0.020 -0.597 1.00 0.00 O ATOM 270 CB TYR A 21 -13.773 -2.302 1.380 1.00 0.00 C ATOM 271 CG TYR A 21 -13.587 -3.685 1.966 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.461 -4.721 1.616 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.541 -3.926 2.866 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.290 -5.996 2.167 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.370 -5.201 3.417 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.245 -6.236 3.068 1.00 0.00 C ATOM 277 OH TYR A 21 -13.076 -7.493 3.610 1.00 0.00 O ATOM 0 H TYR A 21 -11.925 -3.447 0.104 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.732 -2.581 -0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.985 -1.639 1.736 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.720 -1.881 1.716 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.267 -4.536 0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.866 -3.127 3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.964 -6.795 1.897 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.563 -5.386 4.111 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.304 -7.488 4.214 1.00 0.00 H new ATOM 287 N GLY A 22 -12.141 -1.014 -1.378 1.00 0.00 N ATOM 288 CA GLY A 22 -11.630 0.261 -1.957 1.00 0.00 C ATOM 289 C GLY A 22 -10.678 0.923 -0.957 1.00 0.00 C ATOM 290 O GLY A 22 -10.381 2.098 -1.051 1.00 0.00 O ATOM 0 H GLY A 22 -11.544 -1.828 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.112 0.066 -2.896 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.460 0.930 -2.184 1.00 0.00 H new ATOM 294 N VAL A 23 -10.200 0.175 0.000 1.00 0.00 N ATOM 295 CA VAL A 23 -9.269 0.759 1.008 1.00 0.00 C ATOM 296 C VAL A 23 -7.818 0.594 0.545 1.00 0.00 C ATOM 297 O VAL A 23 -7.301 -0.503 0.473 1.00 0.00 O ATOM 298 CB VAL A 23 -9.519 -0.047 2.283 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.556 0.414 3.378 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.961 0.173 2.748 1.00 0.00 C ATOM 0 H VAL A 23 -10.413 -0.814 0.128 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.435 1.826 1.158 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.357 -1.106 2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.735 -0.161 4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.529 0.260 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.717 1.473 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.142 -0.401 3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.121 1.232 2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.649 -0.156 1.969 1.00 0.00 H new ATOM 310 N TRP A 24 -7.158 1.676 0.231 1.00 0.00 N ATOM 311 CA TRP A 24 -5.742 1.578 -0.229 1.00 0.00 C ATOM 312 C TRP A 24 -4.829 1.203 0.941 1.00 0.00 C ATOM 313 O TRP A 24 -5.017 1.652 2.055 1.00 0.00 O ATOM 314 CB TRP A 24 -5.396 2.974 -0.750 1.00 0.00 C ATOM 315 CG TRP A 24 -5.600 3.019 -2.231 1.00 0.00 C ATOM 316 CD1 TRP A 24 -6.283 3.982 -2.892 1.00 0.00 C ATOM 317 CD2 TRP A 24 -5.130 2.083 -3.243 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.266 3.693 -4.245 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.565 2.531 -4.510 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.375 0.896 -3.182 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.265 1.830 -5.678 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -4.069 0.186 -4.359 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.515 0.655 -5.604 1.00 0.00 C ATOM 0 H TRP A 24 -7.537 2.622 0.273 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.610 0.812 -0.993 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.023 3.721 -0.263 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.362 3.218 -0.507 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.763 4.836 -2.438 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.715 4.266 -4.959 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.029 0.528 -2.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.611 2.194 -6.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.489 -0.723 -4.303 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.278 0.107 -6.504 1.00 0.00 H new ATOM 334 N TYR A 25 -3.839 0.388 0.697 1.00 0.00 N ATOM 335 CA TYR A 25 -2.911 -0.009 1.795 1.00 0.00 C ATOM 336 C TYR A 25 -1.707 -0.763 1.225 1.00 0.00 C ATOM 337 O TYR A 25 -1.641 -1.046 0.043 1.00 0.00 O ATOM 338 CB TYR A 25 -3.740 -0.916 2.710 1.00 0.00 C ATOM 339 CG TYR A 25 -3.883 -2.284 2.083 1.00 0.00 C ATOM 340 CD1 TYR A 25 -4.914 -2.531 1.169 1.00 0.00 C ATOM 341 CD2 TYR A 25 -2.987 -3.305 2.420 1.00 0.00 C ATOM 342 CE1 TYR A 25 -5.049 -3.799 0.591 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.123 -4.574 1.844 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.153 -4.820 0.930 1.00 0.00 C ATOM 345 OH TYR A 25 -4.287 -6.071 0.362 1.00 0.00 O ATOM 0 H TYR A 25 -3.632 -0.020 -0.215 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.515 0.852 2.333 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.260 -1.001 3.685 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.724 -0.478 2.877 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.606 -1.743 0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.191 -3.114 3.124 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.843 -3.989 -0.116 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.433 -5.363 2.105 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.126 -6.011 -0.603 1.00 0.00 H new ATOM 355 N CYS A 26 -0.747 -1.074 2.049 1.00 0.00 N ATOM 356 CA CYS A 26 0.464 -1.793 1.550 1.00 0.00 C ATOM 357 C CYS A 26 0.443 -3.254 2.013 1.00 0.00 C ATOM 358 O CYS A 26 0.046 -3.558 3.120 1.00 0.00 O ATOM 359 CB CYS A 26 1.664 -1.053 2.171 1.00 0.00 C ATOM 360 SG CYS A 26 1.305 0.724 2.306 1.00 0.00 S ATOM 0 H CYS A 26 -0.746 -0.863 3.047 1.00 0.00 H new ATOM 0 HA CYS A 26 0.511 -1.802 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.883 -1.463 3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.552 -1.206 1.558 1.00 0.00 H new ATOM 365 N SER A 27 0.872 -4.160 1.175 1.00 0.00 N ATOM 366 CA SER A 27 0.880 -5.601 1.572 1.00 0.00 C ATOM 367 C SER A 27 2.310 -6.149 1.546 1.00 0.00 C ATOM 368 O SER A 27 3.093 -5.801 0.682 1.00 0.00 O ATOM 369 CB SER A 27 0.018 -6.306 0.524 1.00 0.00 C ATOM 370 OG SER A 27 0.860 -6.957 -0.419 1.00 0.00 O ATOM 0 H SER A 27 1.217 -3.967 0.235 1.00 0.00 H new ATOM 0 HA SER A 27 0.500 -5.753 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.638 -7.032 1.005 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.623 -5.584 0.018 1.00 0.00 H new ATOM 0 HG SER A 27 0.309 -7.411 -1.091 1.00 0.00 H new ATOM 376 N PRO A 28 2.602 -6.990 2.504 1.00 0.00 N ATOM 377 CA PRO A 28 3.948 -7.594 2.597 1.00 0.00 C ATOM 378 C PRO A 28 4.128 -8.672 1.525 1.00 0.00 C ATOM 379 O PRO A 28 3.611 -9.766 1.639 1.00 0.00 O ATOM 380 CB PRO A 28 3.970 -8.213 3.990 1.00 0.00 C ATOM 381 CG PRO A 28 2.531 -8.470 4.325 1.00 0.00 C ATOM 382 CD PRO A 28 1.711 -7.444 3.574 1.00 0.00 C ATOM 0 HA PRO A 28 4.749 -6.872 2.442 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.549 -9.137 4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.429 -7.540 4.714 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.242 -9.481 4.036 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.364 -8.386 5.399 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.796 -7.881 3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.413 -6.620 4.222 1.00 0.00 H new ATOM 390 N PHE A 29 4.859 -8.375 0.487 1.00 0.00 N ATOM 391 CA PHE A 29 5.071 -9.385 -0.589 1.00 0.00 C ATOM 392 C PHE A 29 6.533 -9.851 -0.601 1.00 0.00 C ATOM 393 O PHE A 29 7.431 -9.115 -0.242 1.00 0.00 O ATOM 394 CB PHE A 29 4.714 -8.657 -1.895 1.00 0.00 C ATOM 395 CG PHE A 29 5.900 -7.847 -2.376 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.219 -6.633 -1.756 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.680 -8.316 -3.439 1.00 0.00 C ATOM 398 CE1 PHE A 29 7.317 -5.887 -2.202 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.777 -7.571 -3.885 1.00 0.00 C ATOM 400 CZ PHE A 29 8.097 -6.357 -3.265 1.00 0.00 C ATOM 0 H PHE A 29 5.319 -7.477 0.337 1.00 0.00 H new ATOM 0 HA PHE A 29 4.462 -10.278 -0.446 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.424 -9.380 -2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.857 -8.003 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.619 -6.272 -0.934 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.435 -9.254 -3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.562 -4.949 -1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.377 -7.932 -4.707 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.946 -5.783 -3.607 1.00 0.00 H new