USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 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 98:sc= 1.23 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.66) 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 12:sc= 0.266 USER MOD Single : A 19 SER OG : rot -22:sc= 0.379 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.664 -6.450 -7.069 1.00 0.00 N ATOM 2 CA GLY A 1 -11.131 -6.245 -5.671 1.00 0.00 C ATOM 3 C GLY A 1 -10.031 -6.471 -4.652 1.00 0.00 C ATOM 4 O GLY A 1 -9.596 -7.604 -4.442 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.453 -6.284 -7.726 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.892 -5.785 -7.278 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.320 -7.425 -7.181 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.517 -5.231 -5.565 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.958 -6.924 -5.464 1.00 0.00 H new ATOM 10 N VAL A 2 -9.582 -5.394 -4.017 1.00 0.00 N ATOM 11 CA VAL A 2 -8.527 -5.483 -3.016 1.00 0.00 C ATOM 12 C VAL A 2 -9.070 -6.022 -1.697 1.00 0.00 C ATOM 13 O VAL A 2 -10.152 -5.635 -1.255 1.00 0.00 O ATOM 14 CB VAL A 2 -7.864 -4.114 -2.766 1.00 0.00 C ATOM 15 CG1 VAL A 2 -7.342 -3.527 -4.068 1.00 0.00 C ATOM 16 CG2 VAL A 2 -8.840 -3.159 -2.093 1.00 0.00 C ATOM 0 H VAL A 2 -9.932 -4.450 -4.178 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.777 -6.170 -3.408 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.017 -4.260 -2.095 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.878 -2.561 -3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.605 -4.202 -4.502 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.169 -3.396 -4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.352 -2.199 -1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.710 -3.017 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.157 -3.577 -1.137 1.00 0.00 H new ATOM 26 N VAL A 3 -8.313 -6.916 -1.072 1.00 0.00 N ATOM 27 CA VAL A 3 -8.722 -7.500 0.198 1.00 0.00 C ATOM 28 C VAL A 3 -7.588 -8.299 0.820 1.00 0.00 C ATOM 29 O VAL A 3 -7.810 -9.301 1.500 1.00 0.00 O ATOM 30 CB VAL A 3 -9.952 -8.406 0.020 1.00 0.00 C ATOM 31 CG1 VAL A 3 -9.602 -9.653 -0.780 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.556 -8.775 1.368 1.00 0.00 C ATOM 0 H VAL A 3 -7.416 -7.251 -1.423 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.983 -6.678 0.864 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.700 -7.847 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.490 -10.275 -0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.237 -9.363 -1.765 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.828 -10.215 -0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.424 -9.416 1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.815 -9.305 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -10.862 -7.868 1.890 1.00 0.00 H new ATOM 42 N ARG A 4 -6.374 -7.838 0.587 1.00 0.00 N ATOM 43 CA ARG A 4 -5.193 -8.508 1.111 1.00 0.00 C ATOM 44 C ARG A 4 -3.947 -7.656 0.909 1.00 0.00 C ATOM 45 O ARG A 4 -3.665 -7.204 -0.202 1.00 0.00 O ATOM 46 CB ARG A 4 -5.019 -9.871 0.440 1.00 0.00 C ATOM 47 CG ARG A 4 -5.363 -9.870 -1.041 1.00 0.00 C ATOM 48 CD ARG A 4 -5.188 -11.249 -1.655 1.00 0.00 C ATOM 49 NE ARG A 4 -6.030 -12.248 -1.001 1.00 0.00 N ATOM 50 CZ ARG A 4 -6.102 -13.521 -1.381 1.00 0.00 C ATOM 51 NH1 ARG A 4 -5.385 -13.956 -2.410 1.00 0.00 N ATOM 52 NH2 ARG A 4 -6.894 -14.363 -0.731 1.00 0.00 N ATOM 0 H ARG A 4 -6.177 -7.001 0.038 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.332 -8.656 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.987 -10.198 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.648 -10.600 0.950 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.393 -9.539 -1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.727 -9.155 -1.563 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.432 -11.207 -2.716 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.143 -11.550 -1.580 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.596 -11.952 -0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.774 -13.313 -2.914 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.445 -14.933 -2.696 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.448 -14.035 0.060 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.949 -15.339 -1.022 1.00 0.00 H new ATOM 66 N GLN A 5 -3.200 -7.443 1.986 1.00 0.00 N ATOM 67 CA GLN A 5 -1.983 -6.640 1.926 1.00 0.00 C ATOM 68 C GLN A 5 -0.745 -7.529 1.861 1.00 0.00 C ATOM 69 O GLN A 5 -0.815 -8.731 2.117 1.00 0.00 O ATOM 70 CB GLN A 5 -1.897 -5.717 3.142 1.00 0.00 C ATOM 71 CG GLN A 5 -1.810 -6.460 4.465 1.00 0.00 C ATOM 72 CD GLN A 5 -1.728 -5.522 5.655 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.257 -4.411 5.621 1.00 0.00 O ATOM 74 NE2 GLN A 5 -1.064 -5.967 6.715 1.00 0.00 N ATOM 0 H GLN A 5 -3.415 -7.815 2.911 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.022 -6.036 1.020 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.023 -5.074 3.038 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.772 -5.067 3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.682 -7.104 4.574 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.934 -7.108 4.457 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.641 -6.895 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.977 -5.381 7.545 1.00 0.00 H new ATOM 83 N TRP A 6 0.388 -6.927 1.512 1.00 0.00 N ATOM 84 CA TRP A 6 1.645 -7.656 1.412 1.00 0.00 C ATOM 85 C TRP A 6 2.820 -6.754 1.796 1.00 0.00 C ATOM 86 O TRP A 6 2.630 -5.718 2.434 1.00 0.00 O ATOM 87 CB TRP A 6 1.822 -8.211 -0.007 1.00 0.00 C ATOM 88 CG TRP A 6 2.099 -7.155 -1.033 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.389 -6.011 -1.237 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.159 -7.149 -1.996 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.940 -5.290 -2.267 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.028 -5.967 -2.750 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.207 -8.026 -2.294 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.907 -5.642 -3.781 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.077 -7.700 -3.318 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.922 -6.516 -4.050 1.00 0.00 C ATOM 0 H TRP A 6 0.460 -5.933 1.293 1.00 0.00 H new ATOM 0 HA TRP A 6 1.622 -8.494 2.109 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.641 -8.930 -0.007 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.921 -8.754 -0.291 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.519 -5.714 -0.671 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.595 -4.396 -2.616 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.334 -8.941 -1.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.790 -4.730 -4.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.890 -8.370 -3.557 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.619 -6.289 -4.843 1.00 0.00 H new ATOM 107 N SER A 7 4.028 -7.146 1.405 1.00 0.00 N ATOM 108 CA SER A 7 5.224 -6.372 1.721 1.00 0.00 C ATOM 109 C SER A 7 5.599 -5.440 0.570 1.00 0.00 C ATOM 110 O SER A 7 6.764 -5.363 0.176 1.00 0.00 O ATOM 111 CB SER A 7 6.391 -7.308 2.036 1.00 0.00 C ATOM 112 OG SER A 7 6.093 -8.141 3.144 1.00 0.00 O ATOM 0 H SER A 7 4.205 -7.995 0.869 1.00 0.00 H new ATOM 0 HA SER A 7 5.007 -5.761 2.597 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.613 -7.923 1.164 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.285 -6.721 2.248 1.00 0.00 H new ATOM 0 HG SER A 7 6.854 -8.731 3.324 1.00 0.00 H new ATOM 118 N GLY A 8 4.610 -4.729 0.039 1.00 0.00 N ATOM 119 CA GLY A 8 4.865 -3.812 -1.058 1.00 0.00 C ATOM 120 C GLY A 8 4.642 -2.363 -0.670 1.00 0.00 C ATOM 121 O GLY A 8 4.292 -1.538 -1.512 1.00 0.00 O ATOM 0 H GLY A 8 3.639 -4.771 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.892 -3.939 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.215 -4.064 -1.896 1.00 0.00 H new ATOM 125 N TYR A 9 4.848 -2.055 0.605 1.00 0.00 N ATOM 126 CA TYR A 9 4.670 -0.696 1.098 1.00 0.00 C ATOM 127 C TYR A 9 5.982 0.078 1.024 1.00 0.00 C ATOM 128 O TYR A 9 6.981 -0.315 1.626 1.00 0.00 O ATOM 129 CB TYR A 9 4.150 -0.712 2.537 1.00 0.00 C ATOM 130 CG TYR A 9 4.019 0.665 3.150 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.980 1.514 2.789 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.940 1.116 4.090 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.862 2.773 3.348 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.826 2.372 4.652 1.00 0.00 C ATOM 135 CZ TYR A 9 3.788 3.196 4.277 1.00 0.00 C ATOM 136 OH TYR A 9 3.673 4.451 4.835 1.00 0.00 O ATOM 0 H TYR A 9 5.138 -2.728 1.315 1.00 0.00 H new ATOM 0 HA TYR A 9 3.935 -0.198 0.465 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.177 -1.203 2.557 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.823 -1.311 3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.253 1.185 2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.757 0.474 4.385 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.048 3.422 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.548 2.707 5.382 1.00 0.00 H new ATOM 0 HH TYR A 9 4.404 4.594 5.472 1.00 0.00 H new ATOM 146 N ASP A 10 5.969 1.177 0.280 1.00 0.00 N ATOM 147 CA ASP A 10 7.156 2.006 0.124 1.00 0.00 C ATOM 148 C ASP A 10 7.085 3.242 1.021 1.00 0.00 C ATOM 149 O ASP A 10 6.577 4.286 0.611 1.00 0.00 O ATOM 150 CB ASP A 10 7.314 2.426 -1.338 1.00 0.00 C ATOM 151 CG ASP A 10 7.589 1.247 -2.251 1.00 0.00 C ATOM 152 OD1 ASP A 10 6.616 0.647 -2.753 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.775 0.924 -2.464 1.00 0.00 O ATOM 0 H ASP A 10 5.149 1.514 -0.225 1.00 0.00 H new ATOM 0 HA ASP A 10 8.024 1.418 0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.407 2.934 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.130 3.144 -1.421 1.00 0.00 H new ATOM 158 N PRO A 11 7.591 3.136 2.265 1.00 0.00 N ATOM 159 CA PRO A 11 7.581 4.254 3.213 1.00 0.00 C ATOM 160 C PRO A 11 8.350 5.462 2.688 1.00 0.00 C ATOM 161 O PRO A 11 8.168 6.581 3.170 1.00 0.00 O ATOM 162 CB PRO A 11 8.262 3.684 4.463 1.00 0.00 C ATOM 163 CG PRO A 11 8.982 2.463 4.009 1.00 0.00 C ATOM 164 CD PRO A 11 8.206 1.928 2.840 1.00 0.00 C ATOM 0 HA PRO A 11 6.570 4.616 3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.953 4.407 4.897 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.529 3.443 5.233 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.006 2.700 3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.039 1.725 4.809 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.854 1.425 2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.454 1.203 3.153 1.00 0.00 H new ATOM 172 N ARG A 12 9.210 5.232 1.700 1.00 0.00 N ATOM 173 CA ARG A 12 9.999 6.308 1.110 1.00 0.00 C ATOM 174 C ARG A 12 9.087 7.401 0.567 1.00 0.00 C ATOM 175 O ARG A 12 9.356 8.590 0.732 1.00 0.00 O ATOM 176 CB ARG A 12 10.879 5.772 -0.019 1.00 0.00 C ATOM 177 CG ARG A 12 11.704 4.556 0.366 1.00 0.00 C ATOM 178 CD ARG A 12 12.606 4.119 -0.775 1.00 0.00 C ATOM 179 NE ARG A 12 13.171 2.793 -0.547 1.00 0.00 N ATOM 180 CZ ARG A 12 14.242 2.323 -1.183 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.865 3.069 -2.088 1.00 0.00 N ATOM 182 NH2 ARG A 12 14.690 1.104 -0.916 1.00 0.00 N ATOM 0 H ARG A 12 9.378 4.312 1.292 1.00 0.00 H new ATOM 0 HA ARG A 12 10.635 6.727 1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.246 5.515 -0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.551 6.564 -0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.309 4.787 1.243 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.041 3.736 0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.038 4.116 -1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.413 4.841 -0.896 1.00 0.00 H new ATOM 0 HE ARG A 12 12.719 2.190 0.140 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.523 4.007 -2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.685 2.704 -2.572 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.214 0.526 -0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.511 0.744 -1.403 1.00 0.00 H new ATOM 196 N THR A 13 8.006 6.982 -0.083 1.00 0.00 N ATOM 197 CA THR A 13 7.051 7.920 -0.657 1.00 0.00 C ATOM 198 C THR A 13 5.669 7.759 -0.032 1.00 0.00 C ATOM 199 O THR A 13 4.679 8.277 -0.547 1.00 0.00 O ATOM 200 CB THR A 13 6.942 7.738 -2.182 1.00 0.00 C ATOM 201 OG1 THR A 13 6.218 6.540 -2.482 1.00 0.00 O ATOM 202 CG2 THR A 13 8.324 7.669 -2.816 1.00 0.00 C ATOM 0 H THR A 13 7.771 6.000 -0.225 1.00 0.00 H new ATOM 0 HA THR A 13 7.422 8.922 -0.442 1.00 0.00 H new ATOM 0 HB THR A 13 6.410 8.597 -2.592 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.283 6.762 -2.676 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.224 7.540 -3.894 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.866 8.592 -2.610 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.874 6.825 -2.399 1.00 0.00 H new ATOM 210 N GLY A 14 5.613 7.041 1.084 1.00 0.00 N ATOM 211 CA GLY A 14 4.351 6.821 1.774 1.00 0.00 C ATOM 212 C GLY A 14 3.230 6.405 0.841 1.00 0.00 C ATOM 213 O GLY A 14 2.126 6.946 0.908 1.00 0.00 O ATOM 0 H GLY A 14 6.422 6.605 1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.488 6.052 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.063 7.735 2.294 1.00 0.00 H new ATOM 217 N THR A 15 3.508 5.441 -0.031 1.00 0.00 N ATOM 218 CA THR A 15 2.509 4.958 -0.975 1.00 0.00 C ATOM 219 C THR A 15 2.820 3.537 -1.430 1.00 0.00 C ATOM 220 O THR A 15 3.970 3.100 -1.401 1.00 0.00 O ATOM 221 CB THR A 15 2.414 5.870 -2.213 1.00 0.00 C ATOM 222 OG1 THR A 15 3.702 5.994 -2.830 1.00 0.00 O ATOM 223 CG2 THR A 15 1.896 7.247 -1.831 1.00 0.00 C ATOM 0 H THR A 15 4.415 4.980 -0.103 1.00 0.00 H new ATOM 0 HA THR A 15 1.553 4.968 -0.451 1.00 0.00 H new ATOM 0 HB THR A 15 1.715 5.418 -2.917 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.633 6.574 -3.617 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.837 7.873 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.905 7.153 -1.388 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.574 7.704 -1.110 1.00 0.00 H new ATOM 231 N TRP A 16 1.783 2.819 -1.849 1.00 0.00 N ATOM 232 CA TRP A 16 1.937 1.446 -2.312 1.00 0.00 C ATOM 233 C TRP A 16 2.279 1.411 -3.800 1.00 0.00 C ATOM 234 O TRP A 16 1.969 2.344 -4.539 1.00 0.00 O ATOM 235 CB TRP A 16 0.653 0.658 -2.046 1.00 0.00 C ATOM 236 CG TRP A 16 0.347 0.507 -0.586 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.170 1.460 0.244 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.538 -0.663 0.215 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.310 0.955 1.514 1.00 0.00 N ATOM 240 CE2 TRP A 16 0.118 -0.348 1.523 1.00 0.00 C ATOM 241 CE3 TRP A 16 1.024 -1.948 -0.042 1.00 0.00 C ATOM 242 CZ2 TRP A 16 0.169 -1.268 2.565 1.00 0.00 C ATOM 243 CZ3 TRP A 16 1.075 -2.862 0.993 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.648 -2.518 2.282 1.00 0.00 C ATOM 0 H TRP A 16 0.825 3.167 -1.877 1.00 0.00 H new ATOM 0 HA TRP A 16 2.758 0.986 -1.762 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.182 1.159 -2.536 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.741 -0.331 -2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.431 2.465 -0.054 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.673 1.466 2.319 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.354 -2.222 -1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.157 -1.005 3.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.450 -3.857 0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.698 -3.255 3.069 1.00 0.00 H new ATOM 255 N ARG A 17 2.921 0.329 -4.230 1.00 0.00 N ATOM 256 CA ARG A 17 3.311 0.179 -5.628 1.00 0.00 C ATOM 257 C ARG A 17 2.413 -0.819 -6.351 1.00 0.00 C ATOM 258 O ARG A 17 2.015 -0.596 -7.495 1.00 0.00 O ATOM 259 CB ARG A 17 4.773 -0.266 -5.726 1.00 0.00 C ATOM 260 CG ARG A 17 5.111 -1.457 -4.843 1.00 0.00 C ATOM 261 CD ARG A 17 6.569 -1.862 -4.991 1.00 0.00 C ATOM 262 NE ARG A 17 6.920 -2.975 -4.113 1.00 0.00 N ATOM 263 CZ ARG A 17 8.126 -3.536 -4.073 1.00 0.00 C ATOM 264 NH1 ARG A 17 9.099 -3.091 -4.860 1.00 0.00 N ATOM 265 NH2 ARG A 17 8.362 -4.543 -3.244 1.00 0.00 N ATOM 0 H ARG A 17 3.182 -0.455 -3.632 1.00 0.00 H new ATOM 0 HA ARG A 17 3.198 1.149 -6.112 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.998 -0.518 -6.762 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.417 0.570 -5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.904 -1.210 -3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.470 -2.299 -5.104 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.764 -2.142 -6.026 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.207 -1.008 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 17 6.198 -3.344 -3.494 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.924 -2.316 -5.499 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.022 -3.525 -4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.619 -4.888 -2.636 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.287 -4.973 -3.214 1.00 0.00 H new ATOM 279 N SER A 18 2.096 -1.916 -5.678 1.00 0.00 N ATOM 280 CA SER A 18 1.245 -2.951 -6.257 1.00 0.00 C ATOM 281 C SER A 18 -0.163 -2.425 -6.511 1.00 0.00 C ATOM 282 O SER A 18 -0.466 -1.265 -6.229 1.00 0.00 O ATOM 283 CB SER A 18 1.185 -4.167 -5.336 1.00 0.00 C ATOM 284 OG SER A 18 0.816 -3.790 -4.020 1.00 0.00 O ATOM 0 H SER A 18 2.415 -2.114 -4.730 1.00 0.00 H new ATOM 0 HA SER A 18 1.680 -3.246 -7.212 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.467 -4.888 -5.726 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.156 -4.662 -5.318 1.00 0.00 H new ATOM 0 HG SER A 18 0.494 -2.864 -4.023 1.00 0.00 H new ATOM 290 N SER A 19 -1.020 -3.289 -7.044 1.00 0.00 N ATOM 291 CA SER A 19 -2.400 -2.919 -7.335 1.00 0.00 C ATOM 292 C SER A 19 -3.201 -2.725 -6.050 1.00 0.00 C ATOM 293 O SER A 19 -4.313 -2.197 -6.078 1.00 0.00 O ATOM 294 CB SER A 19 -3.064 -3.989 -8.205 1.00 0.00 C ATOM 295 OG SER A 19 -4.405 -3.643 -8.505 1.00 0.00 O ATOM 0 H SER A 19 -0.783 -4.252 -7.284 1.00 0.00 H new ATOM 0 HA SER A 19 -2.386 -1.973 -7.877 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.501 -4.111 -9.130 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.040 -4.949 -7.689 1.00 0.00 H new ATOM 0 HG SER A 19 -4.736 -3.007 -7.837 1.00 0.00 H new ATOM 301 N ILE A 20 -2.636 -3.153 -4.923 1.00 0.00 N ATOM 302 CA ILE A 20 -3.305 -3.020 -3.636 1.00 0.00 C ATOM 303 C ILE A 20 -3.576 -1.553 -3.318 1.00 0.00 C ATOM 304 O ILE A 20 -2.916 -0.661 -3.851 1.00 0.00 O ATOM 305 CB ILE A 20 -2.469 -3.646 -2.502 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.212 -5.126 -2.788 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.171 -3.481 -1.159 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.476 -5.953 -2.877 1.00 0.00 C ATOM 0 H ILE A 20 -1.717 -3.594 -4.878 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.253 -3.554 -3.706 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.512 -3.126 -2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.662 -5.216 -3.725 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.575 -5.534 -2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.563 -3.930 -0.373 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.310 -2.420 -0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.142 -3.974 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.217 -6.992 -3.082 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.017 -5.893 -1.933 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.105 -5.571 -3.681 1.00 0.00 H new ATOM 320 N ALA A 21 -4.550 -1.308 -2.445 1.00 0.00 N ATOM 321 CA ALA A 21 -4.906 0.053 -2.059 1.00 0.00 C ATOM 322 C ALA A 21 -3.666 0.860 -1.689 1.00 0.00 C ATOM 323 O ALA A 21 -2.895 0.469 -0.810 1.00 0.00 O ATOM 324 CB ALA A 21 -5.891 0.034 -0.901 1.00 0.00 C ATOM 0 H ALA A 21 -5.106 -2.034 -1.993 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.379 0.535 -2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.147 1.057 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.794 -0.498 -1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.439 -0.470 -0.047 1.00 0.00 H new ATOM 330 N TYR A 22 -3.479 1.989 -2.363 1.00 0.00 N ATOM 331 CA TYR A 22 -2.327 2.846 -2.114 1.00 0.00 C ATOM 332 C TYR A 22 -2.670 3.956 -1.129 1.00 0.00 C ATOM 333 O TYR A 22 -3.841 4.248 -0.886 1.00 0.00 O ATOM 334 CB TYR A 22 -1.817 3.450 -3.423 1.00 0.00 C ATOM 335 CG TYR A 22 -2.804 4.386 -4.087 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.870 3.893 -4.830 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.667 5.764 -3.971 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.770 4.746 -5.440 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.564 6.623 -4.576 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.613 6.110 -5.309 1.00 0.00 C ATOM 341 OH TYR A 22 -5.509 6.963 -5.914 1.00 0.00 O ATOM 0 H TYR A 22 -4.111 2.332 -3.086 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.542 2.229 -1.676 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.892 3.992 -3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.573 2.643 -4.114 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.997 2.825 -4.932 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.846 6.170 -3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.592 4.347 -6.016 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.444 7.692 -4.475 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.257 7.891 -5.723 1.00 0.00 H new ATOM 351 N GLY A 23 -1.636 4.571 -0.564 1.00 0.00 N ATOM 352 CA GLY A 23 -1.841 5.645 0.391 1.00 0.00 C ATOM 353 C GLY A 23 -2.538 5.174 1.652 1.00 0.00 C ATOM 354 O GLY A 23 -3.718 5.457 1.859 1.00 0.00 O ATOM 0 H GLY A 23 -0.659 4.345 -0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.878 6.082 0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.433 6.433 -0.075 1.00 0.00 H new ATOM 358 N GLY A 24 -1.806 4.454 2.497 1.00 0.00 N ATOM 359 CA GLY A 24 -2.378 3.955 3.733 1.00 0.00 C ATOM 360 C GLY A 24 -2.684 2.471 3.674 1.00 0.00 C ATOM 361 O GLY A 24 -2.387 1.731 4.611 1.00 0.00 O ATOM 0 H GLY A 24 -0.828 4.208 2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.687 4.148 4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.294 4.503 3.953 1.00 0.00 H new ATOM 365 N GLY A 25 -3.277 2.037 2.567 1.00 0.00 N ATOM 366 CA GLY A 25 -3.613 0.634 2.408 1.00 0.00 C ATOM 367 C GLY A 25 -5.086 0.359 2.642 1.00 0.00 C ATOM 368 O GLY A 25 -5.908 1.259 2.373 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.417 -0.757 3.094 1.00 0.00 O ATOM 0 H GLY A 25 -3.531 2.631 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.342 0.310 1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.021 0.041 3.105 1.00 0.00 H new TER 373 GLY A 25