USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 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 Single : A 1 VAL N :NH3+ 143:sc= -1.76! (180deg=-2.77!) USER MOD Single : A 3 HIS : no HD1:sc= -0.431 X(o=-0.43,f=-0.057) USER MOD Single : A 8 THR OG1 : rot -150:sc= 0 USER MOD Single : A 14 THR OG1 : rot -80:sc= -2.04! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 27:sc= 0.00971 USER MOD Single : A 19 SER OG : rot 130:sc= 1.18 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.702 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.046 6.053 1.352 1.00 0.00 N ATOM 2 CA VAL A 1 7.775 5.299 1.559 1.00 0.00 C ATOM 3 C VAL A 1 6.948 5.288 0.272 1.00 0.00 C ATOM 4 O VAL A 1 6.618 6.323 -0.272 1.00 0.00 O ATOM 5 CB VAL A 1 7.038 6.060 2.658 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.807 5.930 3.975 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.937 7.538 2.271 1.00 0.00 C ATOM 0 H1 VAL A 1 9.278 6.586 2.214 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.815 5.386 1.140 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.932 6.714 0.557 1.00 0.00 H new ATOM 0 HA VAL A 1 7.954 4.259 1.830 1.00 0.00 H new ATOM 0 HB VAL A 1 6.038 5.645 2.780 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.280 6.474 4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.882 4.878 4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.807 6.346 3.855 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.411 8.084 3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.938 7.952 2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.390 7.632 1.333 1.00 0.00 H new ATOM 19 N ILE A 2 6.607 4.129 -0.217 1.00 0.00 N ATOM 20 CA ILE A 2 5.797 4.057 -1.466 1.00 0.00 C ATOM 21 C ILE A 2 4.520 4.893 -1.312 1.00 0.00 C ATOM 22 O ILE A 2 4.148 5.277 -0.221 1.00 0.00 O ATOM 23 CB ILE A 2 5.455 2.576 -1.627 1.00 0.00 C ATOM 24 CG1 ILE A 2 6.740 1.778 -1.871 1.00 0.00 C ATOM 25 CG2 ILE A 2 4.511 2.398 -2.816 1.00 0.00 C ATOM 26 CD1 ILE A 2 7.570 2.463 -2.960 1.00 0.00 C ATOM 0 H ILE A 2 6.854 3.228 0.193 1.00 0.00 H new ATOM 0 HA ILE A 2 6.330 4.448 -2.333 1.00 0.00 H new ATOM 0 HB ILE A 2 4.970 2.214 -0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.317 1.708 -0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.496 0.759 -2.172 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.267 1.342 -2.932 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.597 2.965 -2.643 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.996 2.760 -3.723 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.484 1.894 -3.133 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.992 2.510 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.826 3.473 -2.641 1.00 0.00 H new ATOM 38 N HIS A 3 3.851 5.188 -2.397 1.00 0.00 N ATOM 39 CA HIS A 3 2.608 6.009 -2.303 1.00 0.00 C ATOM 40 C HIS A 3 1.434 5.295 -2.980 1.00 0.00 C ATOM 41 O HIS A 3 0.286 5.600 -2.730 1.00 0.00 O ATOM 42 CB HIS A 3 2.937 7.306 -3.043 1.00 0.00 C ATOM 43 CG HIS A 3 3.289 8.376 -2.047 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.336 8.967 -1.230 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.482 8.970 -1.723 1.00 0.00 C ATOM 46 CE1 HIS A 3 2.970 9.873 -0.461 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.280 9.915 -0.723 1.00 0.00 N ATOM 0 H HIS A 3 4.111 4.897 -3.340 1.00 0.00 H new ATOM 0 HA HIS A 3 2.313 6.185 -1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.769 7.145 -3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.084 7.620 -3.644 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.435 8.739 -2.176 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.480 10.490 0.277 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.981 10.512 -0.284 1.00 0.00 H new ATOM 55 N CYS A 4 1.712 4.351 -3.837 1.00 0.00 N ATOM 56 CA CYS A 4 0.608 3.621 -4.533 1.00 0.00 C ATOM 57 C CYS A 4 -0.153 4.571 -5.464 1.00 0.00 C ATOM 58 O CYS A 4 -0.198 4.377 -6.663 1.00 0.00 O ATOM 59 CB CYS A 4 -0.313 3.116 -3.414 1.00 0.00 C ATOM 60 SG CYS A 4 0.683 2.405 -2.079 1.00 0.00 S ATOM 0 H CYS A 4 2.655 4.052 -4.087 1.00 0.00 H new ATOM 0 HA CYS A 4 0.984 2.804 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.920 3.937 -3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.001 2.367 -3.806 1.00 0.00 H new ATOM 65 N ASP A 5 -0.750 5.597 -4.922 1.00 0.00 N ATOM 66 CA ASP A 5 -1.505 6.559 -5.778 1.00 0.00 C ATOM 67 C ASP A 5 -1.014 7.989 -5.530 1.00 0.00 C ATOM 68 O ASP A 5 -0.597 8.678 -6.439 1.00 0.00 O ATOM 69 CB ASP A 5 -2.964 6.412 -5.344 1.00 0.00 C ATOM 70 CG ASP A 5 -3.845 7.322 -6.202 1.00 0.00 C ATOM 71 OD1 ASP A 5 -3.584 7.417 -7.389 1.00 0.00 O ATOM 72 OD2 ASP A 5 -4.767 7.906 -5.657 1.00 0.00 O ATOM 0 H ASP A 5 -0.748 5.812 -3.925 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.372 6.358 -6.841 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.283 5.375 -5.449 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.070 6.673 -4.291 1.00 0.00 H new ATOM 77 N ALA A 6 -1.058 8.437 -4.304 1.00 0.00 N ATOM 78 CA ALA A 6 -0.590 9.821 -3.998 1.00 0.00 C ATOM 79 C ALA A 6 -0.824 10.144 -2.520 1.00 0.00 C ATOM 80 O ALA A 6 -0.070 10.877 -1.910 1.00 0.00 O ATOM 81 CB ALA A 6 -1.439 10.731 -4.886 1.00 0.00 C ATOM 0 H ALA A 6 -1.397 7.906 -3.502 1.00 0.00 H new ATOM 0 HA ALA A 6 0.476 9.947 -4.185 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.155 11.770 -4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.276 10.473 -5.932 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.493 10.599 -4.640 1.00 0.00 H new ATOM 87 N ALA A 7 -1.861 9.605 -1.939 1.00 0.00 N ATOM 88 CA ALA A 7 -2.138 9.885 -0.499 1.00 0.00 C ATOM 89 C ALA A 7 -1.653 8.721 0.370 1.00 0.00 C ATOM 90 O ALA A 7 -0.611 8.791 0.992 1.00 0.00 O ATOM 91 CB ALA A 7 -3.658 10.024 -0.408 1.00 0.00 C ATOM 0 H ALA A 7 -2.528 8.984 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.624 10.780 -0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.943 10.232 0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.987 10.843 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.128 9.097 -0.735 1.00 0.00 H new ATOM 97 N THR A 8 -2.398 7.651 0.417 1.00 0.00 N ATOM 98 CA THR A 8 -1.975 6.485 1.246 1.00 0.00 C ATOM 99 C THR A 8 -0.478 6.217 1.058 1.00 0.00 C ATOM 100 O THR A 8 -0.028 5.888 -0.022 1.00 0.00 O ATOM 101 CB THR A 8 -2.803 5.307 0.720 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.129 5.394 1.226 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.169 3.992 1.176 1.00 0.00 C ATOM 0 H THR A 8 -3.280 7.533 -0.082 1.00 0.00 H new ATOM 0 HA THR A 8 -2.135 6.654 2.311 1.00 0.00 H new ATOM 0 HB THR A 8 -2.827 5.340 -0.369 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.505 4.493 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.758 3.155 0.802 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.153 3.924 0.787 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.143 3.959 2.265 1.00 0.00 H new ATOM 111 N ILE A 9 0.296 6.355 2.100 1.00 0.00 N ATOM 112 CA ILE A 9 1.763 6.108 1.977 1.00 0.00 C ATOM 113 C ILE A 9 2.101 4.690 2.442 1.00 0.00 C ATOM 114 O ILE A 9 1.496 4.165 3.356 1.00 0.00 O ATOM 115 CB ILE A 9 2.423 7.141 2.894 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.718 8.492 2.738 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.897 7.290 2.514 1.00 0.00 C ATOM 118 CD1 ILE A 9 2.303 9.494 3.734 1.00 0.00 C ATOM 0 H ILE A 9 -0.022 6.628 3.030 1.00 0.00 H new ATOM 0 HA ILE A 9 2.109 6.198 0.947 1.00 0.00 H new ATOM 0 HB ILE A 9 2.344 6.809 3.929 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.840 8.862 1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.648 8.377 2.909 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.368 8.025 3.166 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.401 6.330 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.974 7.621 1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.800 10.455 3.622 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.158 9.125 4.749 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.369 9.618 3.542 1.00 0.00 H new ATOM 130 N CYS A 10 3.065 4.067 1.823 1.00 0.00 N ATOM 131 CA CYS A 10 3.445 2.685 2.232 1.00 0.00 C ATOM 132 C CYS A 10 4.938 2.628 2.572 1.00 0.00 C ATOM 133 O CYS A 10 5.728 3.370 2.022 1.00 0.00 O ATOM 134 CB CYS A 10 3.140 1.814 1.011 1.00 0.00 C ATOM 135 SG CYS A 10 1.394 1.335 1.028 1.00 0.00 S ATOM 0 H CYS A 10 3.607 4.455 1.051 1.00 0.00 H new ATOM 0 HA CYS A 10 2.904 2.351 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.369 2.360 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.771 0.926 1.019 1.00 0.00 H new ATOM 140 N PRO A 11 5.272 1.747 3.474 1.00 0.00 N ATOM 141 CA PRO A 11 6.681 1.593 3.895 1.00 0.00 C ATOM 142 C PRO A 11 7.497 0.905 2.796 1.00 0.00 C ATOM 143 O PRO A 11 6.972 0.512 1.773 1.00 0.00 O ATOM 144 CB PRO A 11 6.594 0.711 5.135 1.00 0.00 C ATOM 145 CG PRO A 11 5.308 -0.046 4.985 1.00 0.00 C ATOM 146 CD PRO A 11 4.375 0.823 4.174 1.00 0.00 C ATOM 0 HA PRO A 11 7.173 2.546 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.446 0.033 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.595 1.310 6.046 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.478 -1.000 4.486 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.876 -0.270 5.961 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.786 0.231 3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.671 1.357 4.812 1.00 0.00 H new ATOM 154 N ASP A 12 8.778 0.761 2.998 1.00 0.00 N ATOM 155 CA ASP A 12 9.626 0.100 1.964 1.00 0.00 C ATOM 156 C ASP A 12 9.575 -1.422 2.128 1.00 0.00 C ATOM 157 O ASP A 12 9.134 -1.933 3.138 1.00 0.00 O ATOM 158 CB ASP A 12 11.039 0.616 2.224 1.00 0.00 C ATOM 159 CG ASP A 12 11.109 2.106 1.885 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.696 2.465 0.795 1.00 0.00 O ATOM 161 OD2 ASP A 12 11.577 2.861 2.722 1.00 0.00 O ATOM 0 H ASP A 12 9.274 1.072 3.833 1.00 0.00 H new ATOM 0 HA ASP A 12 9.288 0.322 0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.309 0.457 3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.757 0.061 1.620 1.00 0.00 H new ATOM 166 N GLY A 13 10.025 -2.149 1.141 1.00 0.00 N ATOM 167 CA GLY A 13 10.004 -3.636 1.241 1.00 0.00 C ATOM 168 C GLY A 13 8.558 -4.134 1.185 1.00 0.00 C ATOM 169 O GLY A 13 8.277 -5.284 1.460 1.00 0.00 O ATOM 0 H GLY A 13 10.406 -1.778 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.582 -4.073 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.473 -3.955 2.172 1.00 0.00 H new ATOM 173 N THR A 14 7.639 -3.278 0.832 1.00 0.00 N ATOM 174 CA THR A 14 6.213 -3.707 0.759 1.00 0.00 C ATOM 175 C THR A 14 5.621 -3.349 -0.606 1.00 0.00 C ATOM 176 O THR A 14 6.242 -2.679 -1.407 1.00 0.00 O ATOM 177 CB THR A 14 5.508 -2.925 1.866 1.00 0.00 C ATOM 178 OG1 THR A 14 5.950 -1.576 1.846 1.00 0.00 O ATOM 179 CG2 THR A 14 5.836 -3.548 3.222 1.00 0.00 C ATOM 0 H THR A 14 7.813 -2.302 0.591 1.00 0.00 H new ATOM 0 HA THR A 14 6.100 -4.784 0.882 1.00 0.00 H new ATOM 0 HB THR A 14 4.431 -2.958 1.704 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.815 -1.508 2.301 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.332 -2.989 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.497 -4.584 3.238 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.913 -3.516 3.386 1.00 0.00 H new ATOM 187 N THR A 15 4.426 -3.792 -0.877 1.00 0.00 N ATOM 188 CA THR A 15 3.794 -3.477 -2.189 1.00 0.00 C ATOM 189 C THR A 15 2.422 -2.833 -1.976 1.00 0.00 C ATOM 190 O THR A 15 1.768 -3.061 -0.979 1.00 0.00 O ATOM 191 CB THR A 15 3.648 -4.827 -2.889 1.00 0.00 C ATOM 192 OG1 THR A 15 3.296 -4.618 -4.249 1.00 0.00 O ATOM 193 CG2 THR A 15 2.559 -5.647 -2.196 1.00 0.00 C ATOM 0 H THR A 15 3.859 -4.359 -0.247 1.00 0.00 H new ATOM 0 HA THR A 15 4.386 -2.774 -2.775 1.00 0.00 H new ATOM 0 HB THR A 15 4.593 -5.368 -2.839 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.204 -5.483 -4.700 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.455 -6.610 -2.696 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.832 -5.807 -1.153 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.612 -5.109 -2.245 1.00 0.00 H new ATOM 201 N CYS A 16 1.984 -2.030 -2.904 1.00 0.00 N ATOM 202 CA CYS A 16 0.654 -1.373 -2.750 1.00 0.00 C ATOM 203 C CYS A 16 -0.461 -2.328 -3.180 1.00 0.00 C ATOM 204 O CYS A 16 -0.366 -2.994 -4.193 1.00 0.00 O ATOM 205 CB CYS A 16 0.705 -0.160 -3.677 1.00 0.00 C ATOM 206 SG CYS A 16 1.864 1.057 -3.011 1.00 0.00 S ATOM 0 H CYS A 16 2.487 -1.800 -3.761 1.00 0.00 H new ATOM 0 HA CYS A 16 0.449 -1.091 -1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.015 -0.465 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.287 0.281 -3.772 1.00 0.00 H new ATOM 211 N SER A 17 -1.518 -2.401 -2.420 1.00 0.00 N ATOM 212 CA SER A 17 -2.637 -3.314 -2.788 1.00 0.00 C ATOM 213 C SER A 17 -3.984 -2.666 -2.450 1.00 0.00 C ATOM 214 O SER A 17 -4.098 -1.901 -1.512 1.00 0.00 O ATOM 215 CB SER A 17 -2.419 -4.567 -1.942 1.00 0.00 C ATOM 216 OG SER A 17 -1.677 -5.519 -2.694 1.00 0.00 O ATOM 0 H SER A 17 -1.656 -1.869 -1.561 1.00 0.00 H new ATOM 0 HA SER A 17 -2.652 -3.539 -3.854 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.884 -4.313 -1.027 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.378 -4.990 -1.644 1.00 0.00 H new ATOM 0 HG SER A 17 -1.122 -5.054 -3.354 1.00 0.00 H new ATOM 222 N LEU A 18 -5.003 -2.965 -3.211 1.00 0.00 N ATOM 223 CA LEU A 18 -6.340 -2.364 -2.935 1.00 0.00 C ATOM 224 C LEU A 18 -7.265 -3.395 -2.281 1.00 0.00 C ATOM 225 O LEU A 18 -7.264 -4.557 -2.635 1.00 0.00 O ATOM 226 CB LEU A 18 -6.882 -1.962 -4.307 1.00 0.00 C ATOM 227 CG LEU A 18 -7.472 -0.550 -4.236 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.358 -0.309 -5.457 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.313 -0.406 -2.963 1.00 0.00 C ATOM 0 H LEU A 18 -4.967 -3.598 -4.010 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.275 -1.517 -2.252 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.084 -1.996 -5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.646 -2.670 -4.629 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.662 0.180 -4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.779 0.695 -5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.762 -0.409 -6.364 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.166 -1.041 -5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.731 0.599 -2.915 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.123 -1.136 -2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.684 -0.579 -2.090 1.00 0.00 H new ATOM 241 N SER A 19 -8.052 -2.977 -1.329 1.00 0.00 N ATOM 242 CA SER A 19 -8.974 -3.928 -0.652 1.00 0.00 C ATOM 243 C SER A 19 -10.290 -4.043 -1.429 1.00 0.00 C ATOM 244 O SER A 19 -10.538 -3.288 -2.351 1.00 0.00 O ATOM 245 CB SER A 19 -9.210 -3.317 0.736 1.00 0.00 C ATOM 246 OG SER A 19 -10.451 -2.612 0.755 1.00 0.00 O ATOM 0 H SER A 19 -8.096 -2.016 -0.991 1.00 0.00 H new ATOM 0 HA SER A 19 -8.563 -4.936 -0.592 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.217 -4.103 1.492 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.394 -2.640 0.988 1.00 0.00 H new ATOM 0 HG SER A 19 -10.978 -2.898 1.530 1.00 0.00 H new ATOM 252 N PRO A 20 -11.099 -4.971 -1.010 1.00 0.00 N ATOM 253 CA PRO A 20 -12.408 -5.185 -1.659 1.00 0.00 C ATOM 254 C PRO A 20 -13.336 -4.011 -1.357 1.00 0.00 C ATOM 255 O PRO A 20 -14.351 -3.824 -1.998 1.00 0.00 O ATOM 256 CB PRO A 20 -12.924 -6.474 -1.027 1.00 0.00 C ATOM 257 CG PRO A 20 -12.209 -6.571 0.287 1.00 0.00 C ATOM 258 CD PRO A 20 -10.874 -5.887 0.108 1.00 0.00 C ATOM 0 HA PRO A 20 -12.346 -5.256 -2.745 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -14.005 -6.441 -0.888 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.710 -7.337 -1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.786 -6.092 1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.074 -7.613 0.578 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.574 -5.352 1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.084 -6.604 -0.115 1.00 0.00 H new ATOM 266 N TYR A 21 -12.984 -3.206 -0.394 1.00 0.00 N ATOM 267 CA TYR A 21 -13.831 -2.028 -0.059 1.00 0.00 C ATOM 268 C TYR A 21 -13.254 -0.771 -0.717 1.00 0.00 C ATOM 269 O TYR A 21 -13.781 0.315 -0.572 1.00 0.00 O ATOM 270 CB TYR A 21 -13.772 -1.902 1.471 1.00 0.00 C ATOM 271 CG TYR A 21 -13.692 -3.274 2.103 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.677 -4.231 1.831 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.631 -3.587 2.963 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.602 -5.500 2.418 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.556 -4.855 3.549 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.541 -5.811 3.277 1.00 0.00 C ATOM 277 OH TYR A 21 -13.466 -7.063 3.855 1.00 0.00 O ATOM 0 H TYR A 21 -12.145 -3.313 0.176 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.855 -2.144 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.905 -1.308 1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.655 -1.376 1.835 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.495 -3.990 1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.871 -2.849 3.173 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.362 -6.238 2.208 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.738 -5.096 4.211 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.669 -7.114 4.422 1.00 0.00 H new ATOM 287 N GLY A 22 -12.168 -0.909 -1.436 1.00 0.00 N ATOM 288 CA GLY A 22 -11.555 0.280 -2.095 1.00 0.00 C ATOM 289 C GLY A 22 -10.580 0.954 -1.126 1.00 0.00 C ATOM 290 O GLY A 22 -10.382 2.153 -1.160 1.00 0.00 O ATOM 0 H GLY A 22 -11.682 -1.792 -1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.032 -0.023 -3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.332 0.984 -2.395 1.00 0.00 H new ATOM 294 N VAL A 23 -9.967 0.191 -0.262 1.00 0.00 N ATOM 295 CA VAL A 23 -9.004 0.780 0.708 1.00 0.00 C ATOM 296 C VAL A 23 -7.568 0.549 0.234 1.00 0.00 C ATOM 297 O VAL A 23 -7.152 -0.571 0.005 1.00 0.00 O ATOM 298 CB VAL A 23 -9.259 0.032 2.018 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.185 0.405 3.042 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.636 0.414 2.562 1.00 0.00 C ATOM 0 H VAL A 23 -10.093 -0.818 -0.187 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.134 1.857 0.817 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.224 -1.042 1.834 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.370 -0.129 3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.203 0.132 2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.216 1.479 3.227 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.819 -0.118 3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.670 1.488 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.402 0.145 1.835 1.00 0.00 H new ATOM 310 N TRP A 24 -6.806 1.596 0.091 1.00 0.00 N ATOM 311 CA TRP A 24 -5.396 1.434 -0.356 1.00 0.00 C ATOM 312 C TRP A 24 -4.503 1.094 0.839 1.00 0.00 C ATOM 313 O TRP A 24 -4.325 1.892 1.737 1.00 0.00 O ATOM 314 CB TRP A 24 -5.011 2.791 -0.945 1.00 0.00 C ATOM 315 CG TRP A 24 -5.353 2.820 -2.399 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.997 3.832 -3.025 1.00 0.00 C ATOM 317 CD2 TRP A 24 -5.081 1.816 -3.417 1.00 0.00 C ATOM 318 NE1 TRP A 24 -6.138 3.510 -4.363 1.00 0.00 N ATOM 319 CE2 TRP A 24 -5.588 2.276 -4.652 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.447 0.559 -3.388 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -5.474 1.522 -5.818 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -4.330 -0.206 -4.563 1.00 0.00 C ATOM 323 CH2 TRP A 24 -4.844 0.277 -5.775 1.00 0.00 C ATOM 0 H TRP A 24 -7.099 2.557 0.264 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.279 0.628 -1.080 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -5.537 3.589 -0.421 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -3.944 2.969 -0.808 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.344 4.741 -2.557 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.592 4.110 -5.052 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.048 0.180 -2.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.871 1.898 -6.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.842 -1.169 -4.531 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.753 -0.314 -6.674 1.00 0.00 H new ATOM 334 N TYR A 25 -3.945 -0.085 0.862 1.00 0.00 N ATOM 335 CA TYR A 25 -3.070 -0.469 2.006 1.00 0.00 C ATOM 336 C TYR A 25 -1.768 -1.088 1.495 1.00 0.00 C ATOM 337 O TYR A 25 -1.608 -1.338 0.317 1.00 0.00 O ATOM 338 CB TYR A 25 -3.881 -1.496 2.797 1.00 0.00 C ATOM 339 CG TYR A 25 -3.988 -2.777 2.006 1.00 0.00 C ATOM 340 CD1 TYR A 25 -5.010 -2.933 1.060 1.00 0.00 C ATOM 341 CD2 TYR A 25 -3.069 -3.812 2.220 1.00 0.00 C ATOM 342 CE1 TYR A 25 -5.112 -4.122 0.330 1.00 0.00 C ATOM 343 CE2 TYR A 25 -3.172 -5.003 1.489 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.193 -5.157 0.544 1.00 0.00 C ATOM 345 OH TYR A 25 -4.294 -6.330 -0.175 1.00 0.00 O ATOM 0 H TYR A 25 -4.056 -0.797 0.141 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.791 0.389 2.618 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.404 -1.689 3.758 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.876 -1.104 3.009 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.719 -2.135 0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.281 -3.692 2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.900 -4.242 -0.399 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.464 -5.802 1.655 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.578 -6.942 0.095 1.00 0.00 H new ATOM 355 N CYS A 26 -0.833 -1.328 2.373 1.00 0.00 N ATOM 356 CA CYS A 26 0.465 -1.923 1.938 1.00 0.00 C ATOM 357 C CYS A 26 0.502 -3.415 2.282 1.00 0.00 C ATOM 358 O CYS A 26 0.178 -3.817 3.382 1.00 0.00 O ATOM 359 CB CYS A 26 1.547 -1.169 2.727 1.00 0.00 C ATOM 360 SG CYS A 26 1.102 0.584 2.879 1.00 0.00 S ATOM 0 H CYS A 26 -0.910 -1.138 3.372 1.00 0.00 H new ATOM 0 HA CYS A 26 0.613 -1.834 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.660 -1.611 3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.509 -1.266 2.223 1.00 0.00 H new ATOM 365 N SER A 27 0.898 -4.240 1.352 1.00 0.00 N ATOM 366 CA SER A 27 0.959 -5.704 1.630 1.00 0.00 C ATOM 367 C SER A 27 2.418 -6.166 1.701 1.00 0.00 C ATOM 368 O SER A 27 3.237 -5.763 0.899 1.00 0.00 O ATOM 369 CB SER A 27 0.248 -6.361 0.450 1.00 0.00 C ATOM 370 OG SER A 27 -0.500 -7.479 0.914 1.00 0.00 O ATOM 0 H SER A 27 1.182 -3.964 0.412 1.00 0.00 H new ATOM 0 HA SER A 27 0.495 -5.964 2.581 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.413 -5.643 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.976 -6.680 -0.296 1.00 0.00 H new ATOM 0 HG SER A 27 -0.959 -7.902 0.158 1.00 0.00 H new ATOM 376 N PRO A 28 2.691 -7.000 2.666 1.00 0.00 N ATOM 377 CA PRO A 28 4.061 -7.524 2.850 1.00 0.00 C ATOM 378 C PRO A 28 4.398 -8.543 1.758 1.00 0.00 C ATOM 379 O PRO A 28 3.872 -9.638 1.733 1.00 0.00 O ATOM 380 CB PRO A 28 4.010 -8.195 4.218 1.00 0.00 C ATOM 381 CG PRO A 28 2.565 -8.540 4.430 1.00 0.00 C ATOM 382 CD PRO A 28 1.753 -7.525 3.660 1.00 0.00 C ATOM 0 HA PRO A 28 4.825 -6.749 2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.636 -9.087 4.243 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.375 -7.527 4.999 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.354 -9.550 4.079 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.313 -8.512 5.490 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.886 -7.985 3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.379 -6.735 4.312 1.00 0.00 H new ATOM 390 N PHE A 29 5.272 -8.191 0.852 1.00 0.00 N ATOM 391 CA PHE A 29 5.638 -9.142 -0.237 1.00 0.00 C ATOM 392 C PHE A 29 7.166 -9.274 -0.341 1.00 0.00 C ATOM 393 O PHE A 29 7.874 -8.297 -0.487 1.00 0.00 O ATOM 394 CB PHE A 29 5.049 -8.525 -1.517 1.00 0.00 C ATOM 395 CG PHE A 29 6.029 -7.541 -2.122 1.00 0.00 C ATOM 396 CD1 PHE A 29 6.312 -6.337 -1.467 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.654 -7.839 -3.340 1.00 0.00 C ATOM 398 CE1 PHE A 29 7.219 -5.430 -2.029 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.561 -6.932 -3.902 1.00 0.00 C ATOM 400 CZ PHE A 29 7.844 -5.728 -3.246 1.00 0.00 C ATOM 0 H PHE A 29 5.747 -7.289 0.819 1.00 0.00 H new ATOM 0 HA PHE A 29 5.253 -10.146 -0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 29 4.821 -9.311 -2.237 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.110 -8.020 -1.288 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.831 -6.107 -0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.436 -8.768 -3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.436 -4.501 -1.524 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.042 -7.161 -4.841 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.544 -5.029 -3.679 1.00 0.00 H new ATOM 410 N SER A 30 7.673 -10.474 -0.268 1.00 0.00 N ATOM 411 CA SER A 30 9.149 -10.667 -0.363 1.00 0.00 C ATOM 412 C SER A 30 9.491 -12.160 -0.344 1.00 0.00 C ATOM 413 O SER A 30 10.635 -12.482 -0.073 1.00 0.00 O ATOM 414 CB SER A 30 9.718 -9.975 0.874 1.00 0.00 C ATOM 415 OG SER A 30 10.686 -9.013 0.473 1.00 0.00 O ATOM 416 OXT SER A 30 8.601 -12.953 -0.603 1.00 0.00 O ATOM 0 H SER A 30 7.130 -11.329 -0.147 1.00 0.00 H new ATOM 0 HA SER A 30 9.559 -10.258 -1.286 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.918 -9.491 1.434 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.173 -10.710 1.539 1.00 0.00 H new ATOM 0 HG SER A 30 11.051 -8.567 1.265 1.00 0.00 H new TER 422 SER A 30