USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 13 THR OG1 : rot -50:sc= 1.2 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= -1.4 USER MOD Single : A 1 GLY N :NH3+ -102:sc= 0.0527 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.733 K(o=-0.73,f=-1.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.269 -2.738 -5.460 1.00 0.00 N ATOM 2 CA GLY A 1 -10.482 -3.508 -4.203 1.00 0.00 C ATOM 3 C GLY A 1 -9.177 -3.896 -3.536 1.00 0.00 C ATOM 4 O GLY A 1 -8.113 -3.840 -4.153 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.433 -1.727 -5.280 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.293 -2.877 -5.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.932 -3.072 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.077 -2.912 -3.511 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.056 -4.408 -4.424 1.00 0.00 H new ATOM 10 N VAL A 2 -9.258 -4.293 -2.270 1.00 0.00 N ATOM 11 CA VAL A 2 -8.074 -4.692 -1.517 1.00 0.00 C ATOM 12 C VAL A 2 -8.381 -5.869 -0.595 1.00 0.00 C ATOM 13 O VAL A 2 -9.321 -5.820 0.200 1.00 0.00 O ATOM 14 CB VAL A 2 -7.519 -3.523 -0.681 1.00 0.00 C ATOM 15 CG1 VAL A 2 -8.556 -3.035 0.321 1.00 0.00 C ATOM 16 CG2 VAL A 2 -6.235 -3.931 0.026 1.00 0.00 C ATOM 0 H VAL A 2 -10.130 -4.347 -1.744 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.321 -4.993 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.289 -2.700 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.142 -2.209 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.445 -2.695 -0.211 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.825 -3.850 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.859 -3.092 0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.436 -4.773 0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.489 -4.221 -0.714 1.00 0.00 H new ATOM 26 N VAL A 3 -7.582 -6.925 -0.707 1.00 0.00 N ATOM 27 CA VAL A 3 -7.768 -8.114 0.116 1.00 0.00 C ATOM 28 C VAL A 3 -6.475 -8.911 0.230 1.00 0.00 C ATOM 29 O VAL A 3 -6.492 -10.141 0.290 1.00 0.00 O ATOM 30 CB VAL A 3 -8.870 -9.026 -0.454 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.229 -8.349 -0.364 1.00 0.00 C ATOM 32 CG2 VAL A 3 -8.553 -9.411 -1.891 1.00 0.00 C ATOM 0 H VAL A 3 -6.800 -6.981 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.068 -7.769 1.105 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.905 -9.936 0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.993 -9.011 -0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.458 -8.130 0.679 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.211 -7.420 -0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.342 -10.056 -2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.487 -8.511 -2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.602 -9.943 -1.924 1.00 0.00 H new ATOM 42 N ARG A 4 -5.358 -8.199 0.270 1.00 0.00 N ATOM 43 CA ARG A 4 -4.050 -8.835 0.374 1.00 0.00 C ATOM 44 C ARG A 4 -2.957 -7.808 0.642 1.00 0.00 C ATOM 45 O ARG A 4 -2.597 -7.027 -0.238 1.00 0.00 O ATOM 46 CB ARG A 4 -3.735 -9.607 -0.907 1.00 0.00 C ATOM 47 CG ARG A 4 -4.050 -8.830 -2.174 1.00 0.00 C ATOM 48 CD ARG A 4 -3.652 -9.605 -3.418 1.00 0.00 C ATOM 49 NE ARG A 4 -2.225 -9.921 -3.432 1.00 0.00 N ATOM 50 CZ ARG A 4 -1.618 -10.567 -4.426 1.00 0.00 C ATOM 51 NH1 ARG A 4 -2.310 -10.967 -5.486 1.00 0.00 N ATOM 52 NH2 ARG A 4 -0.318 -10.813 -4.359 1.00 0.00 N ATOM 0 H ARG A 4 -5.330 -7.180 0.232 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.080 -9.528 1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.679 -9.877 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.302 -10.538 -0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.116 -8.607 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.525 -7.875 -2.156 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.229 -10.529 -3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.903 -9.022 -4.304 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.661 -9.630 -2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.311 -10.780 -5.542 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.841 -11.461 -6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.218 -10.508 -3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.147 -11.308 -5.120 1.00 0.00 H new ATOM 66 N GLN A 5 -2.433 -7.814 1.862 1.00 0.00 N ATOM 67 CA GLN A 5 -1.377 -6.885 2.241 1.00 0.00 C ATOM 68 C GLN A 5 -0.012 -7.564 2.195 1.00 0.00 C ATOM 69 O GLN A 5 0.117 -8.742 2.527 1.00 0.00 O ATOM 70 CB GLN A 5 -1.638 -6.322 3.638 1.00 0.00 C ATOM 71 CG GLN A 5 -0.560 -5.365 4.120 1.00 0.00 C ATOM 72 CD GLN A 5 -0.898 -4.698 5.442 1.00 0.00 C ATOM 73 OE1 GLN A 5 -0.515 -3.553 5.684 1.00 0.00 O ATOM 74 NE2 GLN A 5 -1.610 -5.410 6.311 1.00 0.00 N ATOM 0 H GLN A 5 -2.722 -8.451 2.604 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.376 -6.064 1.524 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.598 -5.805 3.639 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.721 -7.148 4.344 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.379 -5.909 4.225 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.401 -4.597 3.363 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.908 -6.356 6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.858 -5.010 7.216 1.00 0.00 H new ATOM 83 N TRP A 6 1.005 -6.813 1.782 1.00 0.00 N ATOM 84 CA TRP A 6 2.361 -7.343 1.696 1.00 0.00 C ATOM 85 C TRP A 6 3.377 -6.200 1.596 1.00 0.00 C ATOM 86 O TRP A 6 3.119 -5.092 2.067 1.00 0.00 O ATOM 87 CB TRP A 6 2.478 -8.294 0.494 1.00 0.00 C ATOM 88 CG TRP A 6 2.507 -7.598 -0.833 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.487 -6.908 -1.417 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.611 -7.531 -1.744 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.886 -6.411 -2.634 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.186 -6.781 -2.858 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.916 -8.031 -1.728 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.021 -6.521 -3.943 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.743 -7.772 -2.805 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.293 -7.022 -3.899 1.00 0.00 C ATOM 0 H TRP A 6 0.915 -5.836 1.502 1.00 0.00 H new ATOM 0 HA TRP A 6 2.580 -7.907 2.602 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.385 -8.888 0.601 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.638 -8.989 0.510 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.506 -6.772 -0.985 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.309 -5.857 -3.267 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.272 -8.610 -0.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.676 -5.944 -4.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.753 -8.154 -2.803 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.964 -6.836 -4.725 1.00 0.00 H new ATOM 107 N SER A 7 4.530 -6.471 0.984 1.00 0.00 N ATOM 108 CA SER A 7 5.575 -5.460 0.834 1.00 0.00 C ATOM 109 C SER A 7 5.122 -4.299 -0.054 1.00 0.00 C ATOM 110 O SER A 7 5.832 -3.302 -0.183 1.00 0.00 O ATOM 111 CB SER A 7 6.838 -6.094 0.251 1.00 0.00 C ATOM 112 OG SER A 7 7.324 -7.128 1.091 1.00 0.00 O ATOM 0 H SER A 7 4.763 -7.380 0.585 1.00 0.00 H new ATOM 0 HA SER A 7 5.788 -5.059 1.825 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.623 -6.496 -0.739 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.607 -5.332 0.125 1.00 0.00 H new ATOM 0 HG SER A 7 8.131 -7.519 0.695 1.00 0.00 H new ATOM 118 N GLY A 8 3.944 -4.429 -0.669 1.00 0.00 N ATOM 119 CA GLY A 8 3.429 -3.376 -1.531 1.00 0.00 C ATOM 120 C GLY A 8 3.591 -1.987 -0.936 1.00 0.00 C ATOM 121 O GLY A 8 3.712 -1.003 -1.666 1.00 0.00 O ATOM 0 H GLY A 8 3.339 -5.245 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.944 -3.416 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.373 -3.560 -1.728 1.00 0.00 H new ATOM 125 N TYR A 9 3.590 -1.907 0.389 1.00 0.00 N ATOM 126 CA TYR A 9 3.745 -0.629 1.074 1.00 0.00 C ATOM 127 C TYR A 9 5.207 -0.198 1.084 1.00 0.00 C ATOM 128 O TYR A 9 6.070 -0.902 1.608 1.00 0.00 O ATOM 129 CB TYR A 9 3.216 -0.723 2.507 1.00 0.00 C ATOM 130 CG TYR A 9 3.388 0.552 3.304 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.561 1.648 3.087 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.380 0.660 4.271 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.717 2.813 3.812 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.542 1.823 5.000 1.00 0.00 C ATOM 135 CZ TYR A 9 3.708 2.895 4.766 1.00 0.00 C ATOM 136 OH TYR A 9 3.867 4.055 5.490 1.00 0.00 O ATOM 0 H TYR A 9 3.484 -2.710 1.010 1.00 0.00 H new ATOM 0 HA TYR A 9 3.166 0.119 0.533 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.158 -0.983 2.478 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.730 -1.535 3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.784 1.587 2.339 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.035 -0.178 4.456 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.066 3.656 3.632 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.318 1.891 5.749 1.00 0.00 H new ATOM 0 HH TYR A 9 4.609 3.947 6.121 1.00 0.00 H new ATOM 146 N ASP A 10 5.479 0.965 0.502 1.00 0.00 N ATOM 147 CA ASP A 10 6.837 1.490 0.439 1.00 0.00 C ATOM 148 C ASP A 10 6.983 2.741 1.305 1.00 0.00 C ATOM 149 O ASP A 10 6.624 3.841 0.880 1.00 0.00 O ATOM 150 CB ASP A 10 7.212 1.810 -1.007 1.00 0.00 C ATOM 151 CG ASP A 10 7.206 0.581 -1.893 1.00 0.00 C ATOM 152 OD1 ASP A 10 6.145 0.273 -2.475 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.264 -0.075 -2.005 1.00 0.00 O ATOM 0 H ASP A 10 4.776 1.562 0.067 1.00 0.00 H new ATOM 0 HA ASP A 10 7.513 0.726 0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.513 2.545 -1.406 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.202 2.266 -1.030 1.00 0.00 H new ATOM 158 N PRO A 11 7.509 2.592 2.535 1.00 0.00 N ATOM 159 CA PRO A 11 7.697 3.724 3.448 1.00 0.00 C ATOM 160 C PRO A 11 8.646 4.772 2.874 1.00 0.00 C ATOM 161 O PRO A 11 8.606 5.940 3.263 1.00 0.00 O ATOM 162 CB PRO A 11 8.299 3.087 4.706 1.00 0.00 C ATOM 163 CG PRO A 11 8.829 1.765 4.271 1.00 0.00 C ATOM 164 CD PRO A 11 7.960 1.321 3.131 1.00 0.00 C ATOM 0 HA PRO A 11 6.762 4.252 3.636 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.092 3.710 5.120 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.546 2.970 5.485 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.870 1.847 3.958 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.797 1.045 5.088 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.515 0.715 2.415 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.120 0.718 3.476 1.00 0.00 H new ATOM 172 N ARG A 12 9.499 4.347 1.946 1.00 0.00 N ATOM 173 CA ARG A 12 10.453 5.249 1.314 1.00 0.00 C ATOM 174 C ARG A 12 9.730 6.377 0.587 1.00 0.00 C ATOM 175 O ARG A 12 10.173 7.526 0.607 1.00 0.00 O ATOM 176 CB ARG A 12 11.342 4.480 0.333 1.00 0.00 C ATOM 177 CG ARG A 12 12.157 3.378 0.989 1.00 0.00 C ATOM 178 CD ARG A 12 12.990 2.619 -0.032 1.00 0.00 C ATOM 179 NE ARG A 12 12.158 1.977 -1.048 1.00 0.00 N ATOM 180 CZ ARG A 12 12.630 1.155 -1.982 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.926 0.874 -2.035 1.00 0.00 N ATOM 182 NH2 ARG A 12 11.805 0.613 -2.866 1.00 0.00 N ATOM 0 H ARG A 12 9.548 3.383 1.616 1.00 0.00 H new ATOM 0 HA ARG A 12 11.078 5.684 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.717 4.044 -0.446 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.019 5.180 -0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.812 3.810 1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.489 2.686 1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.686 3.305 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.588 1.863 0.477 1.00 0.00 H new ATOM 0 HE ARG A 12 11.157 2.170 -1.041 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.566 1.289 -1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.282 0.243 -2.753 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.808 0.826 -2.831 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.167 -0.017 -3.582 1.00 0.00 H new ATOM 196 N THR A 13 8.614 6.042 -0.055 1.00 0.00 N ATOM 197 CA THR A 13 7.828 7.029 -0.785 1.00 0.00 C ATOM 198 C THR A 13 6.448 7.216 -0.162 1.00 0.00 C ATOM 199 O THR A 13 5.558 7.813 -0.767 1.00 0.00 O ATOM 200 CB THR A 13 7.664 6.634 -2.263 1.00 0.00 C ATOM 201 OG1 THR A 13 6.852 7.600 -2.943 1.00 0.00 O ATOM 202 CG2 THR A 13 7.034 5.256 -2.388 1.00 0.00 C ATOM 0 H THR A 13 8.235 5.095 -0.084 1.00 0.00 H new ATOM 0 HA THR A 13 8.375 7.970 -0.725 1.00 0.00 H new ATOM 0 HB THR A 13 8.653 6.607 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.032 7.757 -2.430 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.928 4.999 -3.442 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.670 4.519 -1.897 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.052 5.261 -1.915 1.00 0.00 H new ATOM 210 N GLY A 14 6.284 6.708 1.052 1.00 0.00 N ATOM 211 CA GLY A 14 5.016 6.828 1.753 1.00 0.00 C ATOM 212 C GLY A 14 3.820 6.488 0.884 1.00 0.00 C ATOM 213 O GLY A 14 2.772 7.128 0.985 1.00 0.00 O ATOM 0 H GLY A 14 7.010 6.212 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.025 6.170 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.909 7.847 2.126 1.00 0.00 H new ATOM 217 N THR A 15 3.972 5.484 0.030 1.00 0.00 N ATOM 218 CA THR A 15 2.891 5.066 -0.855 1.00 0.00 C ATOM 219 C THR A 15 2.999 3.585 -1.195 1.00 0.00 C ATOM 220 O THR A 15 4.078 2.998 -1.133 1.00 0.00 O ATOM 221 CB THR A 15 2.885 5.883 -2.161 1.00 0.00 C ATOM 222 OG1 THR A 15 4.144 5.753 -2.829 1.00 0.00 O ATOM 223 CG2 THR A 15 2.604 7.351 -1.876 1.00 0.00 C ATOM 0 H THR A 15 4.832 4.944 -0.069 1.00 0.00 H new ATOM 0 HA THR A 15 1.959 5.245 -0.320 1.00 0.00 H new ATOM 0 HB THR A 15 2.095 5.495 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.130 6.275 -3.658 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.604 7.910 -2.812 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.631 7.448 -1.395 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.376 7.748 -1.216 1.00 0.00 H new ATOM 231 N TRP A 16 1.868 2.988 -1.556 1.00 0.00 N ATOM 232 CA TRP A 16 1.824 1.575 -1.907 1.00 0.00 C ATOM 233 C TRP A 16 2.202 1.366 -3.372 1.00 0.00 C ATOM 234 O TRP A 16 2.125 2.292 -4.178 1.00 0.00 O ATOM 235 CB TRP A 16 0.428 1.015 -1.638 1.00 0.00 C ATOM 236 CG TRP A 16 0.014 1.121 -0.201 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.374 2.253 0.457 1.00 0.00 C ATOM 238 CD2 TRP A 16 -0.054 0.057 0.758 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.678 1.960 1.763 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.490 0.618 1.974 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.210 -1.316 0.709 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.666 -0.143 3.127 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.035 -2.069 1.853 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.401 -1.482 3.048 1.00 0.00 C ATOM 0 H TRP A 16 0.967 3.463 -1.613 1.00 0.00 H new ATOM 0 HA TRP A 16 2.548 1.043 -1.290 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.295 1.546 -2.257 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.399 -0.032 -1.941 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.433 3.236 0.014 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.993 2.632 2.463 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.545 -1.779 -0.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.000 0.308 4.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.238 -3.129 1.826 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.530 -2.100 3.924 1.00 0.00 H new ATOM 255 N ARG A 17 2.611 0.145 -3.708 1.00 0.00 N ATOM 256 CA ARG A 17 3.003 -0.178 -5.076 1.00 0.00 C ATOM 257 C ARG A 17 1.829 -0.038 -6.039 1.00 0.00 C ATOM 258 O ARG A 17 1.722 0.954 -6.761 1.00 0.00 O ATOM 259 CB ARG A 17 3.576 -1.597 -5.146 1.00 0.00 C ATOM 260 CG ARG A 17 4.950 -1.732 -4.510 1.00 0.00 C ATOM 261 CD ARG A 17 5.989 -0.898 -5.242 1.00 0.00 C ATOM 262 NE ARG A 17 7.322 -1.052 -4.663 1.00 0.00 N ATOM 263 CZ ARG A 17 8.416 -0.479 -5.160 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.341 0.285 -6.243 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.589 -0.670 -4.572 1.00 0.00 N ATOM 0 H ARG A 17 2.679 -0.634 -3.054 1.00 0.00 H new ATOM 0 HA ARG A 17 3.773 0.532 -5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.887 -2.282 -4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.637 -1.904 -6.190 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.901 -1.420 -3.467 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.253 -2.779 -4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.014 -1.190 -6.292 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.699 0.152 -5.210 1.00 0.00 H new ATOM 0 HE ARG A 17 7.420 -1.632 -3.830 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.441 0.436 -6.699 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.183 0.721 -6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.653 -1.256 -3.739 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.428 -0.231 -4.952 1.00 0.00 H new ATOM 279 N SER A 18 0.950 -1.033 -6.047 1.00 0.00 N ATOM 280 CA SER A 18 -0.214 -1.018 -6.925 1.00 0.00 C ATOM 281 C SER A 18 -1.184 -2.140 -6.572 1.00 0.00 C ATOM 282 O SER A 18 -2.399 -1.940 -6.554 1.00 0.00 O ATOM 283 CB SER A 18 0.223 -1.148 -8.386 1.00 0.00 C ATOM 284 OG SER A 18 0.926 -2.360 -8.602 1.00 0.00 O ATOM 0 H SER A 18 1.021 -1.861 -5.455 1.00 0.00 H new ATOM 0 HA SER A 18 -0.727 -0.066 -6.787 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.652 -1.111 -9.035 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.857 -0.303 -8.656 1.00 0.00 H new ATOM 0 HG SER A 18 1.193 -2.420 -9.543 1.00 0.00 H new ATOM 290 N SER A 19 -0.643 -3.323 -6.291 1.00 0.00 N ATOM 291 CA SER A 19 -1.463 -4.478 -5.936 1.00 0.00 C ATOM 292 C SER A 19 -2.447 -4.126 -4.822 1.00 0.00 C ATOM 293 O SER A 19 -3.538 -4.689 -4.742 1.00 0.00 O ATOM 294 CB SER A 19 -0.577 -5.646 -5.500 1.00 0.00 C ATOM 295 OG SER A 19 -1.357 -6.777 -5.154 1.00 0.00 O ATOM 0 H SER A 19 0.360 -3.507 -6.302 1.00 0.00 H new ATOM 0 HA SER A 19 -2.031 -4.773 -6.818 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.109 -5.906 -6.306 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.032 -5.346 -4.647 1.00 0.00 H new ATOM 0 HG SER A 19 -0.767 -7.510 -4.880 1.00 0.00 H new ATOM 301 N ILE A 20 -2.048 -3.194 -3.966 1.00 0.00 N ATOM 302 CA ILE A 20 -2.888 -2.759 -2.858 1.00 0.00 C ATOM 303 C ILE A 20 -3.351 -1.321 -3.066 1.00 0.00 C ATOM 304 O ILE A 20 -2.637 -0.511 -3.654 1.00 0.00 O ATOM 305 CB ILE A 20 -2.137 -2.851 -1.515 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.559 -4.253 -1.320 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.062 -2.493 -0.361 1.00 0.00 C ATOM 308 CD1 ILE A 20 -0.663 -4.369 -0.109 1.00 0.00 C ATOM 0 H ILE A 20 -1.145 -2.723 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.752 -3.423 -2.829 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.314 -2.137 -1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.378 -4.966 -1.226 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.994 -4.532 -2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.515 -2.563 0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.430 -1.475 -0.492 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.905 -3.184 -0.343 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.287 -5.389 -0.031 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.176 -3.680 -0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.230 -4.121 0.788 1.00 0.00 H new ATOM 320 N ALA A 21 -4.550 -1.009 -2.583 1.00 0.00 N ATOM 321 CA ALA A 21 -5.092 0.337 -2.720 1.00 0.00 C ATOM 322 C ALA A 21 -4.169 1.357 -2.067 1.00 0.00 C ATOM 323 O ALA A 21 -4.237 1.591 -0.860 1.00 0.00 O ATOM 324 CB ALA A 21 -6.481 0.420 -2.114 1.00 0.00 C ATOM 0 H ALA A 21 -5.160 -1.666 -2.097 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.164 0.566 -3.783 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.867 1.433 -2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.143 -0.280 -2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.432 0.166 -1.055 1.00 0.00 H new ATOM 330 N TYR A 22 -3.306 1.956 -2.873 1.00 0.00 N ATOM 331 CA TYR A 22 -2.360 2.946 -2.380 1.00 0.00 C ATOM 332 C TYR A 22 -3.078 4.153 -1.791 1.00 0.00 C ATOM 333 O TYR A 22 -4.270 4.356 -2.021 1.00 0.00 O ATOM 334 CB TYR A 22 -1.420 3.392 -3.502 1.00 0.00 C ATOM 335 CG TYR A 22 -2.103 4.194 -4.589 1.00 0.00 C ATOM 336 CD1 TYR A 22 -2.913 3.577 -5.535 1.00 0.00 C ATOM 337 CD2 TYR A 22 -1.941 5.571 -4.665 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.539 4.308 -6.527 1.00 0.00 C ATOM 339 CE2 TYR A 22 -2.564 6.312 -5.653 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.360 5.675 -6.580 1.00 0.00 C ATOM 341 OH TYR A 22 -3.982 6.408 -7.567 1.00 0.00 O ATOM 0 H TYR A 22 -3.241 1.773 -3.874 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.774 2.479 -1.588 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.616 3.990 -3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.959 2.511 -3.949 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.056 2.507 -5.494 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.317 6.072 -3.940 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.164 3.813 -7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.427 7.382 -5.698 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.754 7.356 -7.463 1.00 0.00 H new ATOM 351 N GLY A 23 -2.338 4.950 -1.031 1.00 0.00 N ATOM 352 CA GLY A 23 -2.911 6.132 -0.414 1.00 0.00 C ATOM 353 C GLY A 23 -3.535 5.839 0.936 1.00 0.00 C ATOM 354 O GLY A 23 -4.581 6.390 1.277 1.00 0.00 O ATOM 0 H GLY A 23 -1.349 4.799 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.135 6.888 -0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.667 6.553 -1.076 1.00 0.00 H new ATOM 358 N GLY A 24 -2.890 4.968 1.706 1.00 0.00 N ATOM 359 CA GLY A 24 -3.403 4.617 3.017 1.00 0.00 C ATOM 360 C GLY A 24 -3.255 3.140 3.323 1.00 0.00 C ATOM 361 O GLY A 24 -2.255 2.717 3.903 1.00 0.00 O ATOM 0 H GLY A 24 -2.022 4.500 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.877 5.196 3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.456 4.893 3.077 1.00 0.00 H new ATOM 365 N GLY A 25 -4.253 2.354 2.933 1.00 0.00 N ATOM 366 CA GLY A 25 -4.210 0.924 3.176 1.00 0.00 C ATOM 367 C GLY A 25 -5.593 0.321 3.336 1.00 0.00 C ATOM 368 O GLY A 25 -5.766 -0.866 2.990 1.00 0.00 O ATOM 369 OXT GLY A 25 -6.501 1.037 3.808 1.00 0.00 O ATOM 0 H GLY A 25 -5.091 2.682 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.696 0.433 2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.626 0.729 4.075 1.00 0.00 H new TER 373 GLY A 25