USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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+ 175:sc= -0.453 (180deg=-0.535) USER MOD Single : A 3 HIS : no HD1:sc= -0.845 K(o=-0.84,f=-2.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -62:sc= -1.06! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 63:sc= -0.204 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 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 -11.113 -3.959 0.860 1.00 0.00 N ATOM 2 CA VAL A 1 -9.720 -3.613 1.242 1.00 0.00 C ATOM 3 C VAL A 1 -8.836 -3.458 0.009 1.00 0.00 C ATOM 4 O VAL A 1 -9.332 -3.348 -1.112 1.00 0.00 O ATOM 5 CB VAL A 1 -9.112 -4.688 2.164 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.837 -4.718 3.500 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.154 -6.053 1.493 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.673 -4.142 1.717 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.535 -3.168 0.333 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.108 -4.810 0.262 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.762 -2.664 1.777 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.069 -4.433 2.350 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.394 -5.483 4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.748 -3.746 3.984 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -10.890 -4.947 3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.721 -6.799 2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.188 -6.319 1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.584 -6.020 0.565 1.00 0.00 H new ATOM 19 N ILE A 2 -7.523 -3.447 0.224 1.00 0.00 N ATOM 20 CA ILE A 2 -6.570 -3.303 -0.871 1.00 0.00 C ATOM 21 C ILE A 2 -5.615 -4.492 -0.933 1.00 0.00 C ATOM 22 O ILE A 2 -4.877 -4.759 0.016 1.00 0.00 O ATOM 23 CB ILE A 2 -5.749 -2.006 -0.733 1.00 0.00 C ATOM 24 CG1 ILE A 2 -6.651 -0.838 -0.315 1.00 0.00 C ATOM 25 CG2 ILE A 2 -5.028 -1.693 -2.037 1.00 0.00 C ATOM 26 CD1 ILE A 2 -7.729 -0.499 -1.324 1.00 0.00 C ATOM 0 H ILE A 2 -7.096 -3.536 1.146 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.152 -3.261 -1.792 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.000 -2.151 0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.123 -1.080 0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.032 0.044 -0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.453 -0.774 -1.923 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.356 -2.514 -2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.759 -1.567 -2.836 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.323 0.337 -0.954 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.267 -0.224 -2.272 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.374 -1.365 -1.473 1.00 0.00 H new ATOM 38 N HIS A 3 -5.633 -5.199 -2.061 1.00 0.00 N ATOM 39 CA HIS A 3 -4.767 -6.358 -2.256 1.00 0.00 C ATOM 40 C HIS A 3 -3.963 -6.220 -3.544 1.00 0.00 C ATOM 41 O HIS A 3 -4.361 -6.726 -4.594 1.00 0.00 O ATOM 42 CB HIS A 3 -5.596 -7.643 -2.297 1.00 0.00 C ATOM 43 CG HIS A 3 -5.746 -8.304 -0.962 1.00 0.00 C ATOM 44 ND1 HIS A 3 -4.775 -9.112 -0.408 1.00 0.00 N ATOM 45 CD2 HIS A 3 -6.762 -8.275 -0.067 1.00 0.00 C ATOM 46 CE1 HIS A 3 -5.187 -9.552 0.767 1.00 0.00 C ATOM 47 NE2 HIS A 3 -6.390 -9.058 0.997 1.00 0.00 N ATOM 0 H HIS A 3 -6.239 -4.989 -2.854 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.075 -6.409 -1.415 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.586 -7.414 -2.693 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.130 -8.344 -2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.692 -7.736 -0.171 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.635 -10.204 1.427 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.952 -9.231 1.831 1.00 0.00 H new ATOM 56 N CYS A 4 -2.830 -5.531 -3.457 1.00 0.00 N ATOM 57 CA CYS A 4 -1.970 -5.324 -4.616 1.00 0.00 C ATOM 58 C CYS A 4 -1.253 -6.614 -5.002 1.00 0.00 C ATOM 59 O CYS A 4 -1.394 -7.101 -6.124 1.00 0.00 O ATOM 60 CB CYS A 4 -0.947 -4.224 -4.325 1.00 0.00 C ATOM 61 SG CYS A 4 -1.435 -2.577 -4.930 1.00 0.00 S ATOM 0 H CYS A 4 -2.486 -5.107 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.597 -5.017 -5.453 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.783 -4.170 -3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.005 -4.499 -4.779 1.00 0.00 H new ATOM 66 N ASP A 5 -0.481 -7.161 -4.068 1.00 0.00 N ATOM 67 CA ASP A 5 0.261 -8.393 -4.314 1.00 0.00 C ATOM 68 C ASP A 5 -0.229 -9.519 -3.407 1.00 0.00 C ATOM 69 O ASP A 5 0.547 -10.386 -3.003 1.00 0.00 O ATOM 70 CB ASP A 5 1.758 -8.161 -4.097 1.00 0.00 C ATOM 71 CG ASP A 5 2.502 -7.933 -5.398 1.00 0.00 C ATOM 72 OD1 ASP A 5 1.977 -7.201 -6.263 1.00 0.00 O ATOM 73 OD2 ASP A 5 3.610 -8.489 -5.554 1.00 0.00 O ATOM 0 H ASP A 5 -0.353 -6.771 -3.134 1.00 0.00 H new ATOM 0 HA ASP A 5 0.091 -8.689 -5.349 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.899 -7.299 -3.445 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.186 -9.022 -3.583 1.00 0.00 H new ATOM 78 N ALA A 6 -1.522 -9.496 -3.092 1.00 0.00 N ATOM 79 CA ALA A 6 -2.127 -10.511 -2.232 1.00 0.00 C ATOM 80 C ALA A 6 -1.445 -10.556 -0.867 1.00 0.00 C ATOM 81 O ALA A 6 -1.608 -11.515 -0.112 1.00 0.00 O ATOM 82 CB ALA A 6 -2.070 -11.877 -2.900 1.00 0.00 C ATOM 0 H ALA A 6 -2.173 -8.783 -3.421 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.171 -10.240 -2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.525 -12.621 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.613 -11.843 -3.844 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.031 -12.147 -3.089 1.00 0.00 H new ATOM 88 N ALA A 7 -0.685 -9.511 -0.559 1.00 0.00 N ATOM 89 CA ALA A 7 0.020 -9.422 0.713 1.00 0.00 C ATOM 90 C ALA A 7 -0.108 -8.024 1.304 1.00 0.00 C ATOM 91 O ALA A 7 -0.330 -7.055 0.578 1.00 0.00 O ATOM 92 CB ALA A 7 1.485 -9.791 0.534 1.00 0.00 C ATOM 0 H ALA A 7 -0.542 -8.711 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.435 -10.129 1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.998 -9.720 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.560 -10.811 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.948 -9.107 -0.177 1.00 0.00 H new ATOM 98 N THR A 8 0.030 -7.929 2.624 1.00 0.00 N ATOM 99 CA THR A 8 -0.073 -6.651 3.317 1.00 0.00 C ATOM 100 C THR A 8 -1.378 -5.943 2.963 1.00 0.00 C ATOM 101 O THR A 8 -1.426 -5.130 2.039 1.00 0.00 O ATOM 102 CB THR A 8 1.113 -5.732 2.975 1.00 0.00 C ATOM 103 OG1 THR A 8 2.348 -6.385 3.294 1.00 0.00 O ATOM 104 CG2 THR A 8 1.017 -4.417 3.735 1.00 0.00 C ATOM 0 H THR A 8 0.214 -8.725 3.235 1.00 0.00 H new ATOM 0 HA THR A 8 -0.057 -6.863 4.386 1.00 0.00 H new ATOM 0 HB THR A 8 1.081 -5.518 1.907 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.097 -5.794 3.072 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.866 -3.785 3.477 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.091 -3.908 3.467 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.025 -4.615 4.807 1.00 0.00 H new ATOM 112 N ILE A 9 -2.437 -6.261 3.700 1.00 0.00 N ATOM 113 CA ILE A 9 -3.743 -5.657 3.459 1.00 0.00 C ATOM 114 C ILE A 9 -3.757 -4.194 3.883 1.00 0.00 C ATOM 115 O ILE A 9 -3.340 -3.853 4.990 1.00 0.00 O ATOM 116 CB ILE A 9 -4.864 -6.407 4.204 1.00 0.00 C ATOM 117 CG1 ILE A 9 -4.705 -7.919 4.026 1.00 0.00 C ATOM 118 CG2 ILE A 9 -6.228 -5.948 3.704 1.00 0.00 C ATOM 119 CD1 ILE A 9 -5.684 -8.734 4.845 1.00 0.00 C ATOM 0 H ILE A 9 -2.417 -6.932 4.468 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.926 -5.726 2.387 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.791 -6.178 5.267 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.831 -8.167 2.972 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.689 -8.204 4.301 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.011 -6.486 4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.338 -4.878 3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.312 -6.152 2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.511 -9.796 4.668 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.543 -8.515 5.904 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.703 -8.478 4.554 1.00 0.00 H new ATOM 131 N CYS A 10 -4.239 -3.335 2.992 1.00 0.00 N ATOM 132 CA CYS A 10 -4.310 -1.906 3.267 1.00 0.00 C ATOM 133 C CYS A 10 -5.763 -1.447 3.383 1.00 0.00 C ATOM 134 O CYS A 10 -6.663 -2.076 2.828 1.00 0.00 O ATOM 135 CB CYS A 10 -3.593 -1.124 2.166 1.00 0.00 C ATOM 136 SG CYS A 10 -1.788 -1.024 2.388 1.00 0.00 S ATOM 0 H CYS A 10 -4.587 -3.605 2.072 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.815 -1.713 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.806 -1.591 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.001 -0.114 2.127 1.00 0.00 H new ATOM 141 N PRO A 11 -6.015 -0.342 4.111 1.00 0.00 N ATOM 142 CA PRO A 11 -7.370 0.189 4.295 1.00 0.00 C ATOM 143 C PRO A 11 -7.985 0.663 2.983 1.00 0.00 C ATOM 144 O PRO A 11 -7.306 1.265 2.150 1.00 0.00 O ATOM 145 CB PRO A 11 -7.177 1.373 5.254 1.00 0.00 C ATOM 146 CG PRO A 11 -5.828 1.176 5.857 1.00 0.00 C ATOM 147 CD PRO A 11 -5.011 0.475 4.813 1.00 0.00 C ATOM 0 HA PRO A 11 -8.052 -0.571 4.677 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.235 2.323 4.723 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.952 1.389 6.020 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.378 2.131 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.890 0.582 6.769 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.521 1.180 4.141 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.228 -0.139 5.257 1.00 0.00 H new ATOM 155 N ASP A 12 -9.274 0.386 2.805 1.00 0.00 N ATOM 156 CA ASP A 12 -9.982 0.783 1.593 1.00 0.00 C ATOM 157 C ASP A 12 -9.944 2.297 1.413 1.00 0.00 C ATOM 158 O ASP A 12 -10.659 3.031 2.096 1.00 0.00 O ATOM 159 CB ASP A 12 -11.435 0.300 1.636 1.00 0.00 C ATOM 160 CG ASP A 12 -11.888 -0.072 3.035 1.00 0.00 C ATOM 161 OD1 ASP A 12 -12.129 0.847 3.845 1.00 0.00 O ATOM 162 OD2 ASP A 12 -12.004 -1.283 3.319 1.00 0.00 O ATOM 0 H ASP A 12 -9.849 -0.112 3.485 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.480 0.319 0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.085 1.082 1.244 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.546 -0.564 0.981 1.00 0.00 H new ATOM 167 N GLY A 13 -9.104 2.756 0.491 1.00 0.00 N ATOM 168 CA GLY A 13 -8.986 4.180 0.238 1.00 0.00 C ATOM 169 C GLY A 13 -7.549 4.615 0.035 1.00 0.00 C ATOM 170 O GLY A 13 -7.289 5.735 -0.406 1.00 0.00 O ATOM 0 H GLY A 13 -8.503 2.167 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.569 4.438 -0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.415 4.731 1.075 1.00 0.00 H new ATOM 174 N THR A 14 -6.613 3.727 0.357 1.00 0.00 N ATOM 175 CA THR A 14 -5.193 4.021 0.209 1.00 0.00 C ATOM 176 C THR A 14 -4.589 3.242 -0.954 1.00 0.00 C ATOM 177 O THR A 14 -5.159 2.251 -1.412 1.00 0.00 O ATOM 178 CB THR A 14 -4.411 3.682 1.491 1.00 0.00 C ATOM 179 OG1 THR A 14 -4.636 2.314 1.853 1.00 0.00 O ATOM 180 CG2 THR A 14 -4.825 4.589 2.640 1.00 0.00 C ATOM 0 H THR A 14 -6.814 2.796 0.723 1.00 0.00 H new ATOM 0 HA THR A 14 -5.113 5.090 0.013 1.00 0.00 H new ATOM 0 HB THR A 14 -3.351 3.838 1.293 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.587 2.179 2.047 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.257 4.327 3.533 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.626 5.627 2.374 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.890 4.463 2.837 1.00 0.00 H new ATOM 188 N THR A 15 -3.431 3.695 -1.426 1.00 0.00 N ATOM 189 CA THR A 15 -2.747 3.038 -2.534 1.00 0.00 C ATOM 190 C THR A 15 -1.459 2.370 -2.065 1.00 0.00 C ATOM 191 O THR A 15 -0.772 2.879 -1.178 1.00 0.00 O ATOM 192 CB THR A 15 -2.415 4.034 -3.661 1.00 0.00 C ATOM 193 OG1 THR A 15 -1.701 3.368 -4.709 1.00 0.00 O ATOM 194 CG2 THR A 15 -1.584 5.194 -3.133 1.00 0.00 C ATOM 0 H THR A 15 -2.947 4.514 -1.058 1.00 0.00 H new ATOM 0 HA THR A 15 -3.428 2.279 -2.920 1.00 0.00 H new ATOM 0 HB THR A 15 -3.352 4.429 -4.053 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.495 4.008 -5.422 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.363 5.883 -3.948 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.142 5.717 -2.356 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.652 4.813 -2.716 1.00 0.00 H new ATOM 202 N CYS A 16 -1.136 1.228 -2.665 1.00 0.00 N ATOM 203 CA CYS A 16 0.072 0.491 -2.307 1.00 0.00 C ATOM 204 C CYS A 16 1.309 1.155 -2.900 1.00 0.00 C ATOM 205 O CYS A 16 1.479 1.197 -4.119 1.00 0.00 O ATOM 206 CB CYS A 16 -0.019 -0.958 -2.790 1.00 0.00 C ATOM 207 SG CYS A 16 -1.704 -1.496 -3.233 1.00 0.00 S ATOM 0 H CYS A 16 -1.693 0.793 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 16 0.158 0.498 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.629 -1.081 -3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.366 -1.614 -2.009 1.00 0.00 H new ATOM 212 N SER A 17 2.172 1.671 -2.031 1.00 0.00 N ATOM 213 CA SER A 17 3.395 2.333 -2.469 1.00 0.00 C ATOM 214 C SER A 17 4.622 1.659 -1.867 1.00 0.00 C ATOM 215 O SER A 17 4.618 1.269 -0.698 1.00 0.00 O ATOM 216 CB SER A 17 3.367 3.811 -2.080 1.00 0.00 C ATOM 217 OG SER A 17 4.164 4.585 -2.960 1.00 0.00 O ATOM 0 H SER A 17 2.047 1.643 -1.019 1.00 0.00 H new ATOM 0 HA SER A 17 3.454 2.252 -3.554 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.340 4.176 -2.099 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.729 3.928 -1.058 1.00 0.00 H new ATOM 0 HG SER A 17 4.128 5.527 -2.691 1.00 0.00 H new ATOM 223 N LEU A 18 5.671 1.527 -2.672 1.00 0.00 N ATOM 224 CA LEU A 18 6.907 0.902 -2.220 1.00 0.00 C ATOM 225 C LEU A 18 7.903 1.951 -1.741 1.00 0.00 C ATOM 226 O LEU A 18 8.230 2.890 -2.467 1.00 0.00 O ATOM 227 CB LEU A 18 7.527 0.068 -3.344 1.00 0.00 C ATOM 228 CG LEU A 18 7.267 -1.439 -3.260 1.00 0.00 C ATOM 229 CD1 LEU A 18 7.968 -2.163 -4.398 1.00 0.00 C ATOM 230 CD2 LEU A 18 7.723 -1.989 -1.916 1.00 0.00 C ATOM 0 H LEU A 18 5.689 1.845 -3.641 1.00 0.00 H new ATOM 0 HA LEU A 18 6.666 0.246 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.146 0.433 -4.298 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.604 0.235 -3.346 1.00 0.00 H new ATOM 0 HG LEU A 18 6.194 -1.608 -3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.773 -3.233 -4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.593 -1.791 -5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.042 -1.985 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.529 -3.061 -1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.791 -1.808 -1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.176 -1.492 -1.115 1.00 0.00 H new ATOM 242 N SER A 19 8.382 1.783 -0.513 1.00 0.00 N ATOM 243 CA SER A 19 9.343 2.711 0.070 1.00 0.00 C ATOM 244 C SER A 19 10.697 2.600 -0.630 1.00 0.00 C ATOM 245 O SER A 19 10.982 1.595 -1.282 1.00 0.00 O ATOM 246 CB SER A 19 9.496 2.436 1.568 1.00 0.00 C ATOM 247 OG SER A 19 9.413 3.635 2.319 1.00 0.00 O ATOM 0 H SER A 19 8.119 1.010 0.099 1.00 0.00 H new ATOM 0 HA SER A 19 8.970 3.726 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.720 1.744 1.895 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.454 1.951 1.756 1.00 0.00 H new ATOM 0 HG SER A 19 8.523 4.030 2.208 1.00 0.00 H new ATOM 253 N PRO A 20 11.551 3.637 -0.511 1.00 0.00 N ATOM 254 CA PRO A 20 12.879 3.651 -1.141 1.00 0.00 C ATOM 255 C PRO A 20 13.721 2.430 -0.777 1.00 0.00 C ATOM 256 O PRO A 20 14.765 2.184 -1.382 1.00 0.00 O ATOM 257 CB PRO A 20 13.526 4.922 -0.583 1.00 0.00 C ATOM 258 CG PRO A 20 12.381 5.802 -0.223 1.00 0.00 C ATOM 259 CD PRO A 20 11.288 4.881 0.240 1.00 0.00 C ATOM 0 HA PRO A 20 12.805 3.629 -2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.145 4.702 0.287 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.172 5.395 -1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.659 6.505 0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 20 12.058 6.393 -1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.329 4.717 1.317 1.00 0.00 H new ATOM 0 HD3 PRO A 20 10.300 5.285 0.017 1.00 0.00 H new ATOM 267 N TYR A 21 13.268 1.675 0.218 1.00 0.00 N ATOM 268 CA TYR A 21 13.989 0.489 0.664 1.00 0.00 C ATOM 269 C TYR A 21 13.294 -0.784 0.188 1.00 0.00 C ATOM 270 O TYR A 21 13.935 -1.819 0.004 1.00 0.00 O ATOM 271 CB TYR A 21 14.112 0.483 2.193 1.00 0.00 C ATOM 272 CG TYR A 21 13.822 1.824 2.838 1.00 0.00 C ATOM 273 CD1 TYR A 21 14.586 2.946 2.537 1.00 0.00 C ATOM 274 CD2 TYR A 21 12.780 1.966 3.747 1.00 0.00 C ATOM 275 CE1 TYR A 21 14.321 4.169 3.121 1.00 0.00 C ATOM 276 CE2 TYR A 21 12.509 3.187 4.336 1.00 0.00 C ATOM 277 CZ TYR A 21 13.281 4.284 4.020 1.00 0.00 C ATOM 278 OH TYR A 21 13.014 5.501 4.604 1.00 0.00 O ATOM 0 H TYR A 21 12.406 1.863 0.730 1.00 0.00 H new ATOM 0 HA TYR A 21 14.988 0.517 0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 21 13.427 -0.261 2.600 1.00 0.00 H new ATOM 0 HB3 TYR A 21 15.120 0.170 2.465 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.401 2.860 1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.172 1.109 3.997 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.924 5.030 2.875 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.696 3.281 5.041 1.00 0.00 H new ATOM 0 HH TYR A 21 12.250 5.412 5.211 1.00 0.00 H new ATOM 288 N GLY A 22 11.982 -0.699 -0.013 1.00 0.00 N ATOM 289 CA GLY A 22 11.225 -1.851 -0.468 1.00 0.00 C ATOM 290 C GLY A 22 10.182 -2.295 0.539 1.00 0.00 C ATOM 291 O GLY A 22 10.139 -3.464 0.922 1.00 0.00 O ATOM 0 H GLY A 22 11.430 0.147 0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.735 -1.610 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.909 -2.676 -0.666 1.00 0.00 H new ATOM 295 N VAL A 23 9.340 -1.360 0.967 1.00 0.00 N ATOM 296 CA VAL A 23 8.292 -1.659 1.935 1.00 0.00 C ATOM 297 C VAL A 23 6.921 -1.259 1.399 1.00 0.00 C ATOM 298 O VAL A 23 6.731 -0.137 0.931 1.00 0.00 O ATOM 299 CB VAL A 23 8.539 -0.939 3.274 1.00 0.00 C ATOM 300 CG1 VAL A 23 7.539 -1.399 4.324 1.00 0.00 C ATOM 301 CG2 VAL A 23 9.965 -1.173 3.749 1.00 0.00 C ATOM 0 H VAL A 23 9.363 -0.388 0.658 1.00 0.00 H new ATOM 0 HA VAL A 23 8.314 -2.736 2.103 1.00 0.00 H new ATOM 0 HB VAL A 23 8.400 0.131 3.120 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.731 -0.878 5.262 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.527 -1.176 3.985 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.641 -2.473 4.478 1.00 0.00 H new ATOM 0 HG21 VAL A 23 10.122 -0.657 4.696 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.132 -2.241 3.885 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.664 -0.788 3.006 1.00 0.00 H new ATOM 311 N TRP A 24 5.972 -2.185 1.469 1.00 0.00 N ATOM 312 CA TRP A 24 4.618 -1.932 0.988 1.00 0.00 C ATOM 313 C TRP A 24 3.791 -1.199 2.040 1.00 0.00 C ATOM 314 O TRP A 24 3.267 -1.814 2.968 1.00 0.00 O ATOM 315 CB TRP A 24 3.935 -3.249 0.616 1.00 0.00 C ATOM 316 CG TRP A 24 4.479 -3.872 -0.633 1.00 0.00 C ATOM 317 CD1 TRP A 24 5.241 -5.001 -0.721 1.00 0.00 C ATOM 318 CD2 TRP A 24 4.302 -3.400 -1.973 1.00 0.00 C ATOM 319 NE1 TRP A 24 5.546 -5.262 -2.035 1.00 0.00 N ATOM 320 CE2 TRP A 24 4.982 -4.293 -2.822 1.00 0.00 C ATOM 321 CE3 TRP A 24 3.634 -2.310 -2.537 1.00 0.00 C ATOM 322 CZ2 TRP A 24 5.012 -4.129 -4.205 1.00 0.00 C ATOM 323 CZ3 TRP A 24 3.666 -2.147 -3.909 1.00 0.00 C ATOM 324 CH2 TRP A 24 4.350 -3.053 -4.730 1.00 0.00 C ATOM 0 H TRP A 24 6.115 -3.119 1.854 1.00 0.00 H new ATOM 0 HA TRP A 24 4.687 -1.300 0.103 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.046 -3.952 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.867 -3.072 0.489 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.558 -5.601 0.119 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.102 -6.049 -2.370 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.102 -1.608 -1.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.539 -4.826 -4.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.155 -1.307 -4.356 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.355 -2.899 -5.799 1.00 0.00 H new ATOM 335 N TYR A 25 3.671 0.117 1.885 1.00 0.00 N ATOM 336 CA TYR A 25 2.898 0.927 2.820 1.00 0.00 C ATOM 337 C TYR A 25 1.703 1.567 2.120 1.00 0.00 C ATOM 338 O TYR A 25 1.740 1.819 0.916 1.00 0.00 O ATOM 339 CB TYR A 25 3.781 2.006 3.459 1.00 0.00 C ATOM 340 CG TYR A 25 4.357 2.998 2.472 1.00 0.00 C ATOM 341 CD1 TYR A 25 3.645 4.132 2.102 1.00 0.00 C ATOM 342 CD2 TYR A 25 5.615 2.803 1.914 1.00 0.00 C ATOM 343 CE1 TYR A 25 4.169 5.043 1.204 1.00 0.00 C ATOM 344 CE2 TYR A 25 6.145 3.709 1.016 1.00 0.00 C ATOM 345 CZ TYR A 25 5.419 4.827 0.665 1.00 0.00 C ATOM 346 OH TYR A 25 5.944 5.732 -0.229 1.00 0.00 O ATOM 0 H TYR A 25 4.098 0.643 1.123 1.00 0.00 H new ATOM 0 HA TYR A 25 2.526 0.272 3.608 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.195 2.547 4.201 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.600 1.522 3.991 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.666 4.305 2.523 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.187 1.929 2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.602 5.919 0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.124 3.542 0.591 1.00 0.00 H new ATOM 0 HH TYR A 25 6.833 5.433 -0.513 1.00 0.00 H new ATOM 356 N CYS A 26 0.642 1.820 2.881 1.00 0.00 N ATOM 357 CA CYS A 26 -0.567 2.423 2.330 1.00 0.00 C ATOM 358 C CYS A 26 -0.502 3.945 2.390 1.00 0.00 C ATOM 359 O CYS A 26 -0.252 4.525 3.447 1.00 0.00 O ATOM 360 CB CYS A 26 -1.800 1.922 3.085 1.00 0.00 C ATOM 361 SG CYS A 26 -1.565 0.311 3.899 1.00 0.00 S ATOM 0 H CYS A 26 0.595 1.617 3.880 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.642 2.127 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.078 2.660 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.635 1.847 2.388 1.00 0.00 H new ATOM 366 N SER A 27 -0.733 4.585 1.247 1.00 0.00 N ATOM 367 CA SER A 27 -0.707 6.041 1.163 1.00 0.00 C ATOM 368 C SER A 27 -2.070 6.582 0.736 1.00 0.00 C ATOM 369 O SER A 27 -2.517 6.337 -0.385 1.00 0.00 O ATOM 370 CB SER A 27 0.365 6.499 0.172 1.00 0.00 C ATOM 371 OG SER A 27 0.956 7.718 0.587 1.00 0.00 O ATOM 0 H SER A 27 -0.941 4.117 0.365 1.00 0.00 H new ATOM 0 HA SER A 27 -0.469 6.433 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.133 5.731 0.082 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.078 6.624 -0.816 1.00 0.00 H new ATOM 0 HG SER A 27 1.639 7.988 -0.062 1.00 0.00 H new ATOM 377 N PRO A 28 -2.757 7.326 1.624 1.00 0.00 N ATOM 378 CA PRO A 28 -4.073 7.894 1.321 1.00 0.00 C ATOM 379 C PRO A 28 -4.004 8.957 0.233 1.00 0.00 C ATOM 380 O PRO A 28 -3.182 9.872 0.294 1.00 0.00 O ATOM 381 CB PRO A 28 -4.523 8.523 2.646 1.00 0.00 C ATOM 382 CG PRO A 28 -3.607 7.967 3.685 1.00 0.00 C ATOM 383 CD PRO A 28 -2.314 7.671 2.982 1.00 0.00 C ATOM 0 HA PRO A 28 -4.759 7.134 0.946 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.457 9.610 2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.561 8.275 2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.456 8.681 4.495 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -4.025 7.064 4.130 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.646 8.532 2.984 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.776 6.849 3.454 1.00 0.00 H new ATOM 391 N PHE A 29 -4.876 8.830 -0.760 1.00 0.00 N ATOM 392 CA PHE A 29 -4.923 9.780 -1.865 1.00 0.00 C ATOM 393 C PHE A 29 -6.225 10.576 -1.842 1.00 0.00 C ATOM 394 O PHE A 29 -7.085 10.352 -0.990 1.00 0.00 O ATOM 395 CB PHE A 29 -4.775 9.054 -3.205 1.00 0.00 C ATOM 396 CG PHE A 29 -5.631 7.823 -3.330 1.00 0.00 C ATOM 397 CD1 PHE A 29 -6.984 7.928 -3.614 1.00 0.00 C ATOM 398 CD2 PHE A 29 -5.080 6.561 -3.171 1.00 0.00 C ATOM 399 CE1 PHE A 29 -7.770 6.798 -3.735 1.00 0.00 C ATOM 400 CE2 PHE A 29 -5.862 5.428 -3.290 1.00 0.00 C ATOM 401 CZ PHE A 29 -7.209 5.546 -3.573 1.00 0.00 C ATOM 0 H PHE A 29 -5.561 8.077 -0.823 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.091 10.474 -1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.028 9.744 -4.010 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.731 8.774 -3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.429 8.904 -3.742 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.027 6.462 -2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -8.823 6.894 -3.956 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.420 4.451 -3.162 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.822 4.662 -3.667 1.00 0.00 H new ATOM 411 N SER A 30 -6.362 11.503 -2.785 1.00 0.00 N ATOM 412 CA SER A 30 -7.560 12.331 -2.875 1.00 0.00 C ATOM 413 C SER A 30 -7.969 12.539 -4.330 1.00 0.00 C ATOM 414 O SER A 30 -7.067 12.617 -5.191 1.00 0.00 O ATOM 415 CB SER A 30 -7.327 13.685 -2.202 1.00 0.00 C ATOM 416 OG SER A 30 -6.259 13.618 -1.273 1.00 0.00 O ATOM 417 OXT SER A 30 -9.186 12.620 -4.596 1.00 0.00 O ATOM 0 H SER A 30 -5.659 11.700 -3.497 1.00 0.00 H new ATOM 0 HA SER A 30 -8.367 11.812 -2.358 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.107 14.438 -2.959 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.237 14.002 -1.692 1.00 0.00 H new ATOM 0 HG SER A 30 -6.130 14.497 -0.859 1.00 0.00 H new TER 423 SER A 30