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 -5:sc= 0.951 USER MOD Set 1.2: A 15 THR OG1 : rot -9:sc= 1.05 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) 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 -10:sc= 0.55 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 -12.348 -0.979 -2.742 1.00 0.00 N ATOM 2 CA GLY A 1 -11.348 -1.968 -3.228 1.00 0.00 C ATOM 3 C GLY A 1 -10.620 -2.661 -2.093 1.00 0.00 C ATOM 4 O GLY A 1 -9.511 -2.270 -1.727 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.818 -0.533 -3.555 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.057 -1.462 -2.154 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.868 -0.250 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.849 -2.715 -3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.623 -1.463 -3.866 1.00 0.00 H new ATOM 10 N VAL A 2 -11.243 -3.694 -1.535 1.00 0.00 N ATOM 11 CA VAL A 2 -10.646 -4.444 -0.437 1.00 0.00 C ATOM 12 C VAL A 2 -9.851 -5.637 -0.956 1.00 0.00 C ATOM 13 O VAL A 2 -10.361 -6.446 -1.732 1.00 0.00 O ATOM 14 CB VAL A 2 -11.720 -4.943 0.550 1.00 0.00 C ATOM 15 CG1 VAL A 2 -11.075 -5.623 1.748 1.00 0.00 C ATOM 16 CG2 VAL A 2 -12.612 -3.795 0.996 1.00 0.00 C ATOM 0 H VAL A 2 -12.161 -4.030 -1.825 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.973 -3.763 0.085 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.341 -5.678 0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.851 -5.968 2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.485 -6.475 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.426 -4.914 2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.364 -4.167 1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.007 -3.034 1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.106 -3.360 0.127 1.00 0.00 H new ATOM 26 N VAL A 3 -8.599 -5.740 -0.523 1.00 0.00 N ATOM 27 CA VAL A 3 -7.731 -6.835 -0.942 1.00 0.00 C ATOM 28 C VAL A 3 -6.718 -7.177 0.145 1.00 0.00 C ATOM 29 O VAL A 3 -6.733 -6.591 1.228 1.00 0.00 O ATOM 30 CB VAL A 3 -6.983 -6.490 -2.244 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.966 -6.257 -3.380 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.094 -5.271 -2.042 1.00 0.00 C ATOM 0 H VAL A 3 -8.162 -5.078 0.118 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.370 -7.700 -1.121 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.349 -7.335 -2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.419 -6.015 -4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.557 -7.159 -3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.629 -5.430 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.574 -5.042 -2.972 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.707 -4.418 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.364 -5.479 -1.259 1.00 0.00 H new ATOM 42 N ARG A 4 -5.838 -8.131 -0.146 1.00 0.00 N ATOM 43 CA ARG A 4 -4.820 -8.551 0.811 1.00 0.00 C ATOM 44 C ARG A 4 -3.590 -7.653 0.735 1.00 0.00 C ATOM 45 O ARG A 4 -3.291 -7.081 -0.313 1.00 0.00 O ATOM 46 CB ARG A 4 -4.423 -10.005 0.556 1.00 0.00 C ATOM 47 CG ARG A 4 -5.589 -10.975 0.642 1.00 0.00 C ATOM 48 CD ARG A 4 -6.310 -10.858 1.974 1.00 0.00 C ATOM 49 NE ARG A 4 -5.444 -11.209 3.097 1.00 0.00 N ATOM 50 CZ ARG A 4 -5.828 -11.166 4.371 1.00 0.00 C ATOM 51 NH1 ARG A 4 -7.060 -10.789 4.688 1.00 0.00 N ATOM 52 NH2 ARG A 4 -4.978 -11.502 5.333 1.00 0.00 N ATOM 0 H ARG A 4 -5.810 -8.627 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.243 -8.466 1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.969 -10.082 -0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.663 -10.298 1.280 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.288 -10.778 -0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.227 -11.995 0.511 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.674 -9.838 2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.184 -11.510 1.972 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.489 -11.504 2.893 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.719 -10.530 3.954 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.348 -10.758 5.666 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.030 -11.793 5.097 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.273 -11.469 6.309 1.00 0.00 H new ATOM 66 N GLN A 5 -2.883 -7.535 1.853 1.00 0.00 N ATOM 67 CA GLN A 5 -1.685 -6.706 1.919 1.00 0.00 C ATOM 68 C GLN A 5 -0.425 -7.558 1.799 1.00 0.00 C ATOM 69 O GLN A 5 -0.499 -8.783 1.709 1.00 0.00 O ATOM 70 CB GLN A 5 -1.658 -5.919 3.229 1.00 0.00 C ATOM 71 CG GLN A 5 -1.627 -6.801 4.467 1.00 0.00 C ATOM 72 CD GLN A 5 -1.607 -6.000 5.753 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.656 -5.675 6.311 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.411 -5.677 6.231 1.00 0.00 N ATOM 0 H GLN A 5 -3.119 -8.004 2.728 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.710 -6.008 1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.784 -5.268 3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.536 -5.274 3.274 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.499 -7.455 4.464 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.747 -7.443 4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.432 -5.968 5.735 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.335 -5.138 7.094 1.00 0.00 H new ATOM 83 N TRP A 6 0.729 -6.897 1.799 1.00 0.00 N ATOM 84 CA TRP A 6 2.005 -7.592 1.692 1.00 0.00 C ATOM 85 C TRP A 6 3.164 -6.629 1.964 1.00 0.00 C ATOM 86 O TRP A 6 2.979 -5.595 2.606 1.00 0.00 O ATOM 87 CB TRP A 6 2.139 -8.235 0.304 1.00 0.00 C ATOM 88 CG TRP A 6 2.383 -7.251 -0.798 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.581 -6.208 -1.152 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.501 -7.222 -1.690 1.00 0.00 C ATOM 91 NE1 TRP A 6 2.130 -5.529 -2.214 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.313 -6.133 -2.561 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.647 -8.010 -1.836 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.225 -5.814 -3.564 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.552 -7.693 -2.832 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.337 -6.602 -3.683 1.00 0.00 C ATOM 0 H TRP A 6 0.805 -5.882 1.872 1.00 0.00 H new ATOM 0 HA TRP A 6 2.041 -8.382 2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.958 -8.954 0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.230 -8.794 0.084 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.650 -5.952 -0.669 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.725 -4.711 -2.669 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.822 -8.852 -1.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.060 -4.975 -4.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.439 -8.297 -2.956 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.064 -6.378 -4.449 1.00 0.00 H new ATOM 107 N SER A 7 4.355 -6.970 1.479 1.00 0.00 N ATOM 108 CA SER A 7 5.534 -6.135 1.687 1.00 0.00 C ATOM 109 C SER A 7 5.759 -5.193 0.506 1.00 0.00 C ATOM 110 O SER A 7 6.895 -4.966 0.091 1.00 0.00 O ATOM 111 CB SER A 7 6.770 -7.012 1.897 1.00 0.00 C ATOM 112 OG SER A 7 6.613 -7.853 3.026 1.00 0.00 O ATOM 0 H SER A 7 4.529 -7.818 0.940 1.00 0.00 H new ATOM 0 HA SER A 7 5.365 -5.530 2.578 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.944 -7.619 1.009 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.649 -6.381 2.029 1.00 0.00 H new ATOM 0 HG SER A 7 7.416 -8.404 3.137 1.00 0.00 H new ATOM 118 N GLY A 8 4.673 -4.641 -0.024 1.00 0.00 N ATOM 119 CA GLY A 8 4.781 -3.730 -1.148 1.00 0.00 C ATOM 120 C GLY A 8 4.825 -2.278 -0.720 1.00 0.00 C ATOM 121 O GLY A 8 5.379 -1.434 -1.424 1.00 0.00 O ATOM 0 H GLY A 8 3.722 -4.808 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.681 -3.965 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.934 -3.882 -1.817 1.00 0.00 H new ATOM 125 N TYR A 9 4.240 -1.987 0.437 1.00 0.00 N ATOM 126 CA TYR A 9 4.211 -0.624 0.962 1.00 0.00 C ATOM 127 C TYR A 9 5.603 0.005 0.937 1.00 0.00 C ATOM 128 O TYR A 9 6.534 -0.495 1.569 1.00 0.00 O ATOM 129 CB TYR A 9 3.661 -0.617 2.390 1.00 0.00 C ATOM 130 CG TYR A 9 3.693 0.746 3.049 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.757 1.719 2.723 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.661 1.055 3.996 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.786 2.965 3.321 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.696 2.299 4.599 1.00 0.00 C ATOM 135 CZ TYR A 9 3.757 3.249 4.258 1.00 0.00 C ATOM 136 OH TYR A 9 3.790 4.487 4.858 1.00 0.00 O ATOM 0 H TYR A 9 3.779 -2.676 1.031 1.00 0.00 H new ATOM 0 HA TYR A 9 3.556 -0.032 0.323 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.633 -0.980 2.376 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.237 -1.317 2.995 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.994 1.499 1.991 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.397 0.312 4.265 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.052 3.712 3.056 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.455 2.525 5.333 1.00 0.00 H new ATOM 0 HH TYR A 9 4.535 4.523 5.494 1.00 0.00 H new ATOM 146 N ASP A 10 5.734 1.103 0.201 1.00 0.00 N ATOM 147 CA ASP A 10 7.006 1.804 0.091 1.00 0.00 C ATOM 148 C ASP A 10 7.025 3.041 0.988 1.00 0.00 C ATOM 149 O ASP A 10 6.560 4.109 0.590 1.00 0.00 O ATOM 150 CB ASP A 10 7.265 2.211 -1.359 1.00 0.00 C ATOM 151 CG ASP A 10 6.078 2.915 -1.983 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.966 4.149 -1.822 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.259 2.233 -2.636 1.00 0.00 O ATOM 0 H ASP A 10 4.973 1.527 -0.329 1.00 0.00 H new ATOM 0 HA ASP A 10 7.794 1.126 0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.135 2.867 -1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.507 1.324 -1.945 1.00 0.00 H new ATOM 158 N PRO A 11 7.557 2.912 2.217 1.00 0.00 N ATOM 159 CA PRO A 11 7.633 4.032 3.160 1.00 0.00 C ATOM 160 C PRO A 11 8.530 5.156 2.652 1.00 0.00 C ATOM 161 O PRO A 11 8.487 6.276 3.164 1.00 0.00 O ATOM 162 CB PRO A 11 8.222 3.405 4.426 1.00 0.00 C ATOM 163 CG PRO A 11 8.896 2.156 3.977 1.00 0.00 C ATOM 164 CD PRO A 11 8.126 1.674 2.780 1.00 0.00 C ATOM 0 HA PRO A 11 6.658 4.494 3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.929 4.081 4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.442 3.189 5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.938 2.346 3.719 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.895 1.407 4.768 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.773 1.167 2.064 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.347 0.966 3.062 1.00 0.00 H new ATOM 172 N ARG A 12 9.343 4.855 1.642 1.00 0.00 N ATOM 173 CA ARG A 12 10.246 5.843 1.068 1.00 0.00 C ATOM 174 C ARG A 12 9.462 6.998 0.455 1.00 0.00 C ATOM 175 O ARG A 12 9.843 8.161 0.593 1.00 0.00 O ATOM 176 CB ARG A 12 11.139 5.196 0.008 1.00 0.00 C ATOM 177 CG ARG A 12 12.026 4.090 0.555 1.00 0.00 C ATOM 178 CD ARG A 12 12.877 3.465 -0.540 1.00 0.00 C ATOM 179 NE ARG A 12 12.061 2.849 -1.584 1.00 0.00 N ATOM 180 CZ ARG A 12 12.562 2.163 -2.608 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.875 2.004 -2.730 1.00 0.00 N ATOM 182 NH2 ARG A 12 11.750 1.635 -3.513 1.00 0.00 N ATOM 0 H ARG A 12 9.393 3.934 1.206 1.00 0.00 H new ATOM 0 HA ARG A 12 10.874 6.235 1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.512 4.789 -0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.767 5.964 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.673 4.493 1.335 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.407 3.322 1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.516 4.229 -0.983 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.535 2.713 -0.103 1.00 0.00 H new ATOM 0 HE ARG A 12 11.048 2.951 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.504 2.409 -2.037 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.254 1.477 -3.517 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.741 1.755 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.134 1.109 -4.298 1.00 0.00 H new ATOM 196 N THR A 13 8.365 6.672 -0.220 1.00 0.00 N ATOM 197 CA THR A 13 7.525 7.686 -0.849 1.00 0.00 C ATOM 198 C THR A 13 6.101 7.648 -0.305 1.00 0.00 C ATOM 199 O THR A 13 5.193 8.254 -0.871 1.00 0.00 O ATOM 200 CB THR A 13 7.490 7.518 -2.379 1.00 0.00 C ATOM 201 OG1 THR A 13 6.888 6.265 -2.722 1.00 0.00 O ATOM 202 CG2 THR A 13 8.893 7.587 -2.963 1.00 0.00 C ATOM 0 H THR A 13 8.037 5.715 -0.346 1.00 0.00 H new ATOM 0 HA THR A 13 7.969 8.652 -0.609 1.00 0.00 H new ATOM 0 HB THR A 13 6.898 8.332 -2.797 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.706 5.755 -1.905 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.843 7.466 -4.045 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.339 8.553 -2.726 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.504 6.791 -2.537 1.00 0.00 H new ATOM 210 N GLY A 14 5.919 6.938 0.801 1.00 0.00 N ATOM 211 CA GLY A 14 4.608 6.831 1.419 1.00 0.00 C ATOM 212 C GLY A 14 3.509 6.481 0.433 1.00 0.00 C ATOM 213 O GLY A 14 2.547 7.231 0.276 1.00 0.00 O ATOM 0 H GLY A 14 6.660 6.431 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.642 6.071 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.364 7.776 1.905 1.00 0.00 H new ATOM 217 N THR A 15 3.650 5.337 -0.229 1.00 0.00 N ATOM 218 CA THR A 15 2.659 4.891 -1.201 1.00 0.00 C ATOM 219 C THR A 15 2.726 3.379 -1.400 1.00 0.00 C ATOM 220 O THR A 15 3.594 2.707 -0.844 1.00 0.00 O ATOM 221 CB THR A 15 2.848 5.583 -2.563 1.00 0.00 C ATOM 222 OG1 THR A 15 4.182 5.370 -3.042 1.00 0.00 O ATOM 223 CG2 THR A 15 2.575 7.076 -2.458 1.00 0.00 C ATOM 0 H THR A 15 4.440 4.703 -0.110 1.00 0.00 H new ATOM 0 HA THR A 15 1.683 5.162 -0.799 1.00 0.00 H new ATOM 0 HB THR A 15 2.136 5.149 -3.265 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.723 4.962 -2.334 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.716 7.541 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.550 7.236 -2.124 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.264 7.522 -1.741 1.00 0.00 H new ATOM 231 N TRP A 16 1.802 2.854 -2.196 1.00 0.00 N ATOM 232 CA TRP A 16 1.754 1.424 -2.474 1.00 0.00 C ATOM 233 C TRP A 16 2.064 1.145 -3.941 1.00 0.00 C ATOM 234 O TRP A 16 1.323 1.558 -4.835 1.00 0.00 O ATOM 235 CB TRP A 16 0.383 0.858 -2.105 1.00 0.00 C ATOM 236 CG TRP A 16 0.188 0.696 -0.627 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.188 1.661 0.262 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.363 -0.504 0.133 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.259 1.134 1.528 1.00 0.00 N ATOM 240 CE2 TRP A 16 0.074 -0.193 1.476 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.733 -1.813 -0.190 1.00 0.00 C ATOM 242 CZ2 TRP A 16 0.146 -1.143 2.492 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.804 -2.754 0.819 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.512 -2.414 2.147 1.00 0.00 C ATOM 0 H TRP A 16 1.075 3.398 -2.661 1.00 0.00 H new ATOM 0 HA TRP A 16 2.513 0.933 -1.865 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.392 1.517 -2.497 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.254 -0.110 -2.590 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.399 2.689 0.007 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.518 1.648 2.370 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.959 -2.084 -1.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.079 -0.885 3.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.089 -3.768 0.581 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.578 -3.172 2.914 1.00 0.00 H new ATOM 255 N ARG A 17 3.166 0.443 -4.181 1.00 0.00 N ATOM 256 CA ARG A 17 3.591 0.114 -5.538 1.00 0.00 C ATOM 257 C ARG A 17 2.646 -0.887 -6.195 1.00 0.00 C ATOM 258 O ARG A 17 2.252 -0.716 -7.348 1.00 0.00 O ATOM 259 CB ARG A 17 5.015 -0.444 -5.520 1.00 0.00 C ATOM 260 CG ARG A 17 5.175 -1.687 -4.659 1.00 0.00 C ATOM 261 CD ARG A 17 6.637 -2.085 -4.523 1.00 0.00 C ATOM 262 NE ARG A 17 7.261 -2.333 -5.820 1.00 0.00 N ATOM 263 CZ ARG A 17 7.921 -1.413 -6.521 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.049 -0.175 -6.057 1.00 0.00 N ATOM 265 NH2 ARG A 17 8.455 -1.731 -7.691 1.00 0.00 N ATOM 0 H ARG A 17 3.784 0.089 -3.451 1.00 0.00 H new ATOM 0 HA ARG A 17 3.568 1.031 -6.127 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.316 -0.679 -6.541 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.693 0.328 -5.157 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.753 -1.503 -3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.612 -2.510 -5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.181 -1.295 -4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.713 -2.981 -3.907 1.00 0.00 H new ATOM 0 HE ARG A 17 7.187 -3.271 -6.214 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.640 0.077 -5.157 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.556 0.523 -6.600 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.360 -2.680 -8.054 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.961 -1.027 -8.229 1.00 0.00 H new ATOM 279 N SER A 18 2.289 -1.929 -5.458 1.00 0.00 N ATOM 280 CA SER A 18 1.395 -2.960 -5.978 1.00 0.00 C ATOM 281 C SER A 18 -0.002 -2.403 -6.225 1.00 0.00 C ATOM 282 O SER A 18 -0.317 -1.283 -5.820 1.00 0.00 O ATOM 283 CB SER A 18 1.316 -4.138 -5.006 1.00 0.00 C ATOM 284 OG SER A 18 0.810 -3.730 -3.747 1.00 0.00 O ATOM 0 H SER A 18 2.602 -2.085 -4.500 1.00 0.00 H new ATOM 0 HA SER A 18 1.803 -3.305 -6.928 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.676 -4.915 -5.424 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.306 -4.575 -4.879 1.00 0.00 H new ATOM 0 HG SER A 18 0.768 -2.751 -3.713 1.00 0.00 H new ATOM 290 N SER A 19 -0.836 -3.193 -6.894 1.00 0.00 N ATOM 291 CA SER A 19 -2.202 -2.783 -7.195 1.00 0.00 C ATOM 292 C SER A 19 -3.010 -2.591 -5.914 1.00 0.00 C ATOM 293 O SER A 19 -4.065 -1.956 -5.925 1.00 0.00 O ATOM 294 CB SER A 19 -2.882 -3.821 -8.090 1.00 0.00 C ATOM 295 OG SER A 19 -2.189 -3.971 -9.315 1.00 0.00 O ATOM 0 H SER A 19 -0.589 -4.121 -7.238 1.00 0.00 H new ATOM 0 HA SER A 19 -2.160 -1.830 -7.722 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.924 -4.780 -7.573 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.911 -3.519 -8.285 1.00 0.00 H new ATOM 0 HG SER A 19 -2.643 -4.641 -9.868 1.00 0.00 H new ATOM 301 N ILE A 20 -2.511 -3.143 -4.809 1.00 0.00 N ATOM 302 CA ILE A 20 -3.190 -3.028 -3.521 1.00 0.00 C ATOM 303 C ILE A 20 -3.538 -1.574 -3.216 1.00 0.00 C ATOM 304 O ILE A 20 -2.894 -0.653 -3.722 1.00 0.00 O ATOM 305 CB ILE A 20 -2.323 -3.592 -2.376 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.871 -5.019 -2.699 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.091 -3.563 -1.061 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.015 -5.958 -3.020 1.00 0.00 C ATOM 0 H ILE A 20 -1.640 -3.673 -4.781 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.108 -3.612 -3.590 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.438 -2.964 -2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.186 -4.991 -3.546 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.313 -5.416 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.464 -3.964 -0.265 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.366 -2.536 -0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.993 -4.168 -1.153 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.621 -6.950 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.689 -6.016 -2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.560 -5.585 -3.887 1.00 0.00 H new ATOM 320 N ALA A 21 -4.560 -1.369 -2.388 1.00 0.00 N ATOM 321 CA ALA A 21 -4.990 -0.022 -2.022 1.00 0.00 C ATOM 322 C ALA A 21 -3.805 0.843 -1.610 1.00 0.00 C ATOM 323 O ALA A 21 -3.031 0.475 -0.726 1.00 0.00 O ATOM 324 CB ALA A 21 -6.017 -0.082 -0.902 1.00 0.00 C ATOM 0 H ALA A 21 -5.105 -2.117 -1.959 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.450 0.435 -2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.329 0.929 -0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.884 -0.654 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.576 -0.564 -0.029 1.00 0.00 H new ATOM 330 N TYR A 22 -3.669 1.996 -2.256 1.00 0.00 N ATOM 331 CA TYR A 22 -2.573 2.910 -1.960 1.00 0.00 C ATOM 332 C TYR A 22 -3.040 4.057 -1.069 1.00 0.00 C ATOM 333 O TYR A 22 -4.235 4.332 -0.967 1.00 0.00 O ATOM 334 CB TYR A 22 -1.978 3.467 -3.254 1.00 0.00 C ATOM 335 CG TYR A 22 -2.940 4.322 -4.048 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.930 3.744 -4.834 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.857 5.709 -4.012 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.810 4.523 -5.561 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.734 6.495 -4.737 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.708 5.898 -5.509 1.00 0.00 C ATOM 341 OH TYR A 22 -5.581 6.678 -6.231 1.00 0.00 O ATOM 0 H TYR A 22 -4.303 2.319 -2.987 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.806 2.349 -1.426 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.095 4.059 -3.012 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.645 2.637 -3.877 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.013 2.668 -4.877 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.096 6.180 -3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.574 4.058 -6.167 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.656 7.572 -4.699 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.373 7.624 -6.083 1.00 0.00 H new ATOM 351 N GLY A 23 -2.085 4.721 -0.429 1.00 0.00 N ATOM 352 CA GLY A 23 -2.413 5.834 0.446 1.00 0.00 C ATOM 353 C GLY A 23 -3.335 5.428 1.579 1.00 0.00 C ATOM 354 O GLY A 23 -4.435 5.965 1.714 1.00 0.00 O ATOM 0 H GLY A 23 -1.090 4.510 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.494 6.250 0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.885 6.624 -0.138 1.00 0.00 H new ATOM 358 N GLY A 24 -2.886 4.480 2.394 1.00 0.00 N ATOM 359 CA GLY A 24 -3.691 4.020 3.511 1.00 0.00 C ATOM 360 C GLY A 24 -3.591 2.522 3.721 1.00 0.00 C ATOM 361 O GLY A 24 -2.616 2.034 4.293 1.00 0.00 O ATOM 0 H GLY A 24 -1.979 4.022 2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.374 4.533 4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.733 4.291 3.340 1.00 0.00 H new ATOM 365 N GLY A 25 -4.599 1.792 3.256 1.00 0.00 N ATOM 366 CA GLY A 25 -4.599 0.350 3.406 1.00 0.00 C ATOM 367 C GLY A 25 -5.502 -0.116 4.531 1.00 0.00 C ATOM 368 O GLY A 25 -6.696 -0.371 4.267 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.014 -0.227 5.676 1.00 0.00 O ATOM 0 H GLY A 25 -5.415 2.174 2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.921 -0.109 2.472 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.582 0.007 3.595 1.00 0.00 H new TER 373 GLY A 25