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 100:sc= 0.198 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.192 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 180:sc= 0 USER MOD Single : A 19 SER OG : rot -177:sc= 0.685 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.579 -3.058 -0.905 1.00 0.00 N ATOM 2 CA GLY A 1 -12.575 -1.978 -0.694 1.00 0.00 C ATOM 3 C GLY A 1 -11.280 -2.499 -0.104 1.00 0.00 C ATOM 4 O GLY A 1 -10.196 -2.196 -0.602 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.446 -2.651 -1.310 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.192 -3.769 -1.558 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.800 -3.509 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.366 -1.489 -1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.994 -1.221 -0.031 1.00 0.00 H new ATOM 10 N VAL A 2 -11.392 -3.284 0.963 1.00 0.00 N ATOM 11 CA VAL A 2 -10.222 -3.848 1.623 1.00 0.00 C ATOM 12 C VAL A 2 -9.789 -5.148 0.953 1.00 0.00 C ATOM 13 O VAL A 2 -10.617 -5.894 0.429 1.00 0.00 O ATOM 14 CB VAL A 2 -10.494 -4.115 3.116 1.00 0.00 C ATOM 15 CG1 VAL A 2 -9.231 -4.599 3.814 1.00 0.00 C ATOM 16 CG2 VAL A 2 -11.039 -2.867 3.791 1.00 0.00 C ATOM 0 H VAL A 2 -12.282 -3.543 1.388 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.422 -3.113 1.535 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.246 -4.900 3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.445 -4.782 4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.889 -5.523 3.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.454 -3.840 3.728 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.225 -3.075 4.845 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.312 -2.059 3.703 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.971 -2.571 3.310 1.00 0.00 H new ATOM 26 N VAL A 3 -8.486 -5.412 0.975 1.00 0.00 N ATOM 27 CA VAL A 3 -7.941 -6.620 0.369 1.00 0.00 C ATOM 28 C VAL A 3 -6.676 -7.072 1.095 1.00 0.00 C ATOM 29 O VAL A 3 -6.274 -6.469 2.091 1.00 0.00 O ATOM 30 CB VAL A 3 -7.624 -6.403 -1.123 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.894 -6.084 -1.897 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.596 -5.296 -1.297 1.00 0.00 C ATOM 0 H VAL A 3 -7.789 -4.805 1.406 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.701 -7.396 0.458 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.202 -7.325 -1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.651 -5.934 -2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.596 -6.912 -1.801 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.346 -5.177 -1.496 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.386 -5.158 -2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.987 -4.368 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.677 -5.568 -0.777 1.00 0.00 H new ATOM 42 N ARG A 4 -6.053 -8.132 0.593 1.00 0.00 N ATOM 43 CA ARG A 4 -4.837 -8.662 1.200 1.00 0.00 C ATOM 44 C ARG A 4 -3.693 -7.658 1.096 1.00 0.00 C ATOM 45 O ARG A 4 -3.500 -7.028 0.057 1.00 0.00 O ATOM 46 CB ARG A 4 -4.436 -9.977 0.531 1.00 0.00 C ATOM 47 CG ARG A 4 -4.161 -9.844 -0.957 1.00 0.00 C ATOM 48 CD ARG A 4 -3.683 -11.158 -1.554 1.00 0.00 C ATOM 49 NE ARG A 4 -4.648 -12.236 -1.346 1.00 0.00 N ATOM 50 CZ ARG A 4 -4.463 -13.488 -1.761 1.00 0.00 C ATOM 51 NH1 ARG A 4 -3.353 -13.824 -2.407 1.00 0.00 N ATOM 52 NH2 ARG A 4 -5.392 -14.407 -1.530 1.00 0.00 N ATOM 0 H ARG A 4 -6.369 -8.641 -0.232 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.041 -8.847 2.255 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.545 -10.368 1.023 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.230 -10.708 0.681 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.067 -9.519 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.408 -9.073 -1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.508 -11.029 -2.622 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.729 -11.434 -1.106 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.514 -12.016 -0.854 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.636 -13.122 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.217 -14.785 -2.722 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.247 -14.154 -1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.251 -15.366 -1.848 1.00 0.00 H new ATOM 66 N GLN A 5 -2.938 -7.517 2.181 1.00 0.00 N ATOM 67 CA GLN A 5 -1.812 -6.592 2.211 1.00 0.00 C ATOM 68 C GLN A 5 -0.495 -7.333 2.002 1.00 0.00 C ATOM 69 O GLN A 5 -0.454 -8.562 2.020 1.00 0.00 O ATOM 70 CB GLN A 5 -1.780 -5.839 3.543 1.00 0.00 C ATOM 71 CG GLN A 5 -1.494 -6.731 4.739 1.00 0.00 C ATOM 72 CD GLN A 5 -1.485 -5.965 6.048 1.00 0.00 C ATOM 73 OE1 GLN A 5 -0.447 -5.463 6.481 1.00 0.00 O ATOM 74 NE2 GLN A 5 -2.645 -5.869 6.686 1.00 0.00 N ATOM 0 H GLN A 5 -3.086 -8.031 3.050 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.939 -5.876 1.399 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.020 -5.059 3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.738 -5.341 3.692 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.246 -7.519 4.788 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.529 -7.219 4.601 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.481 -6.300 6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.700 -5.364 7.571 1.00 0.00 H new ATOM 83 N TRP A 6 0.577 -6.575 1.800 1.00 0.00 N ATOM 84 CA TRP A 6 1.896 -7.158 1.590 1.00 0.00 C ATOM 85 C TRP A 6 2.974 -6.071 1.631 1.00 0.00 C ATOM 86 O TRP A 6 2.777 -5.020 2.240 1.00 0.00 O ATOM 87 CB TRP A 6 1.926 -7.922 0.259 1.00 0.00 C ATOM 88 CG TRP A 6 1.923 -7.035 -0.947 1.00 0.00 C ATOM 89 CD1 TRP A 6 0.951 -6.148 -1.308 1.00 0.00 C ATOM 90 CD2 TRP A 6 2.935 -6.955 -1.958 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.297 -5.519 -2.480 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.511 -5.997 -2.898 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.160 -7.600 -2.155 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.270 -5.670 -4.019 1.00 0.00 C ATOM 95 CZ3 TRP A 6 4.911 -7.273 -3.269 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.464 -6.316 -4.189 1.00 0.00 C ATOM 0 H TRP A 6 0.558 -5.555 1.777 1.00 0.00 H new ATOM 0 HA TRP A 6 2.106 -7.864 2.393 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.815 -8.552 0.233 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.063 -8.586 0.212 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.042 -5.967 -0.754 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.741 -4.812 -2.960 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.513 -8.339 -1.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.928 -4.932 -4.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.859 -7.764 -3.433 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.074 -6.083 -5.049 1.00 0.00 H new ATOM 107 N SER A 7 4.110 -6.324 0.983 1.00 0.00 N ATOM 108 CA SER A 7 5.208 -5.362 0.961 1.00 0.00 C ATOM 109 C SER A 7 4.921 -4.188 0.022 1.00 0.00 C ATOM 110 O SER A 7 5.751 -3.291 -0.125 1.00 0.00 O ATOM 111 CB SER A 7 6.506 -6.055 0.542 1.00 0.00 C ATOM 112 OG SER A 7 6.849 -7.090 1.448 1.00 0.00 O ATOM 0 H SER A 7 4.293 -7.185 0.468 1.00 0.00 H new ATOM 0 HA SER A 7 5.313 -4.963 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.394 -6.468 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.314 -5.324 0.497 1.00 0.00 H new ATOM 0 HG SER A 7 7.681 -7.518 1.156 1.00 0.00 H new ATOM 118 N GLY A 8 3.750 -4.195 -0.613 1.00 0.00 N ATOM 119 CA GLY A 8 3.392 -3.121 -1.522 1.00 0.00 C ATOM 120 C GLY A 8 3.591 -1.746 -0.916 1.00 0.00 C ATOM 121 O GLY A 8 3.806 -0.767 -1.631 1.00 0.00 O ATOM 0 H GLY A 8 3.045 -4.925 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.992 -3.204 -2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.349 -3.235 -1.818 1.00 0.00 H new ATOM 125 N TYR A 9 3.517 -1.669 0.407 1.00 0.00 N ATOM 126 CA TYR A 9 3.694 -0.403 1.107 1.00 0.00 C ATOM 127 C TYR A 9 5.167 -0.015 1.166 1.00 0.00 C ATOM 128 O TYR A 9 5.980 -0.716 1.771 1.00 0.00 O ATOM 129 CB TYR A 9 3.118 -0.492 2.523 1.00 0.00 C ATOM 130 CG TYR A 9 3.268 0.784 3.321 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.360 1.826 3.181 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.318 0.945 4.216 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.495 2.993 3.910 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.460 2.108 4.949 1.00 0.00 C ATOM 135 CZ TYR A 9 3.546 3.128 4.791 1.00 0.00 C ATOM 136 OH TYR A 9 3.683 4.288 5.520 1.00 0.00 O ATOM 0 H TYR A 9 3.336 -2.467 1.016 1.00 0.00 H new ATOM 0 HA TYR A 9 3.157 0.367 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.061 -0.749 2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.612 -1.304 3.056 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.535 1.723 2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.036 0.148 4.341 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.781 3.794 3.790 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.282 2.217 5.641 1.00 0.00 H new ATOM 0 HH TYR A 9 4.474 4.222 6.095 1.00 0.00 H new ATOM 146 N ASP A 10 5.506 1.103 0.533 1.00 0.00 N ATOM 147 CA ASP A 10 6.882 1.583 0.509 1.00 0.00 C ATOM 148 C ASP A 10 7.022 2.886 1.300 1.00 0.00 C ATOM 149 O ASP A 10 6.680 3.960 0.804 1.00 0.00 O ATOM 150 CB ASP A 10 7.343 1.792 -0.933 1.00 0.00 C ATOM 151 CG ASP A 10 7.393 0.494 -1.714 1.00 0.00 C ATOM 152 OD1 ASP A 10 6.317 -0.007 -2.099 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.508 -0.021 -1.939 1.00 0.00 O ATOM 0 H ASP A 10 4.845 1.694 0.029 1.00 0.00 H new ATOM 0 HA ASP A 10 7.513 0.829 0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.667 2.487 -1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.331 2.252 -0.933 1.00 0.00 H new ATOM 158 N PRO A 11 7.529 2.810 2.546 1.00 0.00 N ATOM 159 CA PRO A 11 7.709 3.994 3.392 1.00 0.00 C ATOM 160 C PRO A 11 8.643 5.018 2.756 1.00 0.00 C ATOM 161 O PRO A 11 8.581 6.206 3.067 1.00 0.00 O ATOM 162 CB PRO A 11 8.320 3.435 4.683 1.00 0.00 C ATOM 163 CG PRO A 11 8.839 2.085 4.333 1.00 0.00 C ATOM 164 CD PRO A 11 7.966 1.576 3.224 1.00 0.00 C ATOM 0 HA PRO A 11 6.770 4.523 3.553 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.120 4.079 5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.573 3.374 5.475 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.880 2.139 4.015 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.802 1.418 5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.514 0.918 2.549 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.120 1.006 3.607 1.00 0.00 H new ATOM 172 N ARG A 12 9.510 4.547 1.863 1.00 0.00 N ATOM 173 CA ARG A 12 10.453 5.425 1.180 1.00 0.00 C ATOM 174 C ARG A 12 9.715 6.502 0.394 1.00 0.00 C ATOM 175 O ARG A 12 10.213 7.615 0.228 1.00 0.00 O ATOM 176 CB ARG A 12 11.354 4.615 0.247 1.00 0.00 C ATOM 177 CG ARG A 12 10.589 3.753 -0.745 1.00 0.00 C ATOM 178 CD ARG A 12 11.534 2.983 -1.655 1.00 0.00 C ATOM 179 NE ARG A 12 12.405 2.084 -0.903 1.00 0.00 N ATOM 180 CZ ARG A 12 13.379 1.364 -1.455 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.608 1.436 -2.761 1.00 0.00 N ATOM 182 NH2 ARG A 12 14.126 0.569 -0.701 1.00 0.00 N ATOM 0 H ARG A 12 9.578 3.565 1.597 1.00 0.00 H new ATOM 0 HA ARG A 12 11.073 5.912 1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.001 5.299 -0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.002 3.976 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.951 3.054 -0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.934 4.383 -1.347 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.954 2.407 -2.376 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.143 3.686 -2.224 1.00 0.00 H new ATOM 0 HE ARG A 12 12.259 2.003 0.103 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.036 2.045 -3.346 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.356 0.882 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.954 0.509 0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.872 0.018 -1.125 1.00 0.00 H new ATOM 196 N THR A 13 8.523 6.161 -0.088 1.00 0.00 N ATOM 197 CA THR A 13 7.712 7.103 -0.851 1.00 0.00 C ATOM 198 C THR A 13 6.345 7.311 -0.207 1.00 0.00 C ATOM 199 O THR A 13 5.443 7.892 -0.813 1.00 0.00 O ATOM 200 CB THR A 13 7.519 6.633 -2.305 1.00 0.00 C ATOM 201 OG1 THR A 13 6.901 5.341 -2.325 1.00 0.00 O ATOM 202 CG2 THR A 13 8.853 6.574 -3.034 1.00 0.00 C ATOM 0 H THR A 13 8.099 5.242 0.036 1.00 0.00 H new ATOM 0 HA THR A 13 8.253 8.049 -0.853 1.00 0.00 H new ATOM 0 HB THR A 13 6.875 7.350 -2.814 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.944 5.439 -2.512 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.693 6.240 -4.059 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.307 7.565 -3.042 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.516 5.875 -2.524 1.00 0.00 H new ATOM 210 N GLY A 14 6.202 6.836 1.025 1.00 0.00 N ATOM 211 CA GLY A 14 4.947 6.982 1.744 1.00 0.00 C ATOM 212 C GLY A 14 3.738 6.594 0.913 1.00 0.00 C ATOM 213 O GLY A 14 2.640 7.108 1.126 1.00 0.00 O ATOM 0 H GLY A 14 6.935 6.350 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.976 6.366 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.840 8.017 2.070 1.00 0.00 H new ATOM 217 N THR A 15 3.938 5.686 -0.036 1.00 0.00 N ATOM 218 CA THR A 15 2.854 5.235 -0.898 1.00 0.00 C ATOM 219 C THR A 15 3.073 3.796 -1.347 1.00 0.00 C ATOM 220 O THR A 15 4.202 3.378 -1.601 1.00 0.00 O ATOM 221 CB THR A 15 2.715 6.133 -2.140 1.00 0.00 C ATOM 222 OG1 THR A 15 3.934 6.125 -2.892 1.00 0.00 O ATOM 223 CG2 THR A 15 2.371 7.560 -1.738 1.00 0.00 C ATOM 0 H THR A 15 4.840 5.249 -0.227 1.00 0.00 H new ATOM 0 HA THR A 15 1.937 5.294 -0.312 1.00 0.00 H new ATOM 0 HB THR A 15 1.907 5.739 -2.757 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.835 6.698 -3.681 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.278 8.177 -2.632 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.428 7.567 -1.192 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.161 7.959 -1.102 1.00 0.00 H new ATOM 231 N TRP A 16 1.982 3.042 -1.441 1.00 0.00 N ATOM 232 CA TRP A 16 2.053 1.649 -1.861 1.00 0.00 C ATOM 233 C TRP A 16 2.563 1.541 -3.295 1.00 0.00 C ATOM 234 O TRP A 16 2.805 2.552 -3.954 1.00 0.00 O ATOM 235 CB TRP A 16 0.680 0.989 -1.732 1.00 0.00 C ATOM 236 CG TRP A 16 0.191 0.924 -0.317 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.348 1.947 0.413 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.201 -0.220 0.544 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.675 1.506 1.671 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.348 0.181 1.778 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.620 -1.545 0.392 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.488 -0.696 2.850 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.480 -2.415 1.459 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.070 -1.987 2.674 1.00 0.00 C ATOM 0 H TRP A 16 1.040 3.373 -1.232 1.00 0.00 H new ATOM 0 HA TRP A 16 2.756 1.128 -1.210 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.041 1.542 -2.334 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.729 -0.020 -2.140 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.495 2.954 0.052 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.094 2.074 2.407 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.045 -1.884 -0.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.912 -0.369 3.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.800 -3.441 1.353 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.166 -2.690 3.488 1.00 0.00 H new ATOM 255 N ARG A 17 2.725 0.312 -3.774 1.00 0.00 N ATOM 256 CA ARG A 17 3.219 0.082 -5.127 1.00 0.00 C ATOM 257 C ARG A 17 2.102 0.222 -6.160 1.00 0.00 C ATOM 258 O ARG A 17 1.937 1.281 -6.765 1.00 0.00 O ATOM 259 CB ARG A 17 3.879 -1.300 -5.226 1.00 0.00 C ATOM 260 CG ARG A 17 5.177 -1.404 -4.446 1.00 0.00 C ATOM 261 CD ARG A 17 6.216 -0.431 -4.970 1.00 0.00 C ATOM 262 NE ARG A 17 6.866 -0.921 -6.182 1.00 0.00 N ATOM 263 CZ ARG A 17 7.536 -0.145 -7.031 1.00 0.00 C ATOM 264 NH1 ARG A 17 7.646 1.158 -6.805 1.00 0.00 N ATOM 265 NH2 ARG A 17 8.098 -0.674 -8.109 1.00 0.00 N ATOM 0 H ARG A 17 2.522 -0.538 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 17 3.967 0.844 -5.346 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.182 -2.054 -4.860 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.074 -1.527 -6.274 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.987 -1.203 -3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.563 -2.421 -4.512 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.742 0.529 -5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.968 -0.256 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 17 6.803 -1.917 -6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.216 1.570 -5.977 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.161 1.747 -7.459 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.017 -1.675 -8.287 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.612 -0.080 -8.760 1.00 0.00 H new ATOM 279 N SER A 18 1.340 -0.845 -6.355 1.00 0.00 N ATOM 280 CA SER A 18 0.244 -0.831 -7.319 1.00 0.00 C ATOM 281 C SER A 18 -0.627 -2.078 -7.188 1.00 0.00 C ATOM 282 O SER A 18 -1.850 -2.004 -7.308 1.00 0.00 O ATOM 283 CB SER A 18 0.797 -0.732 -8.743 1.00 0.00 C ATOM 284 OG SER A 18 1.637 -1.832 -9.043 1.00 0.00 O ATOM 0 H SER A 18 1.458 -1.730 -5.861 1.00 0.00 H new ATOM 0 HA SER A 18 -0.376 0.041 -7.108 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.028 -0.696 -9.455 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.356 0.197 -8.855 1.00 0.00 H new ATOM 0 HG SER A 18 1.975 -1.745 -9.959 1.00 0.00 H new ATOM 290 N SER A 19 0.006 -3.223 -6.945 1.00 0.00 N ATOM 291 CA SER A 19 -0.715 -4.487 -6.804 1.00 0.00 C ATOM 292 C SER A 19 -1.916 -4.338 -5.874 1.00 0.00 C ATOM 293 O SER A 19 -2.991 -4.876 -6.142 1.00 0.00 O ATOM 294 CB SER A 19 0.222 -5.574 -6.274 1.00 0.00 C ATOM 295 OG SER A 19 0.738 -5.228 -5.001 1.00 0.00 O ATOM 0 H SER A 19 1.018 -3.302 -6.841 1.00 0.00 H new ATOM 0 HA SER A 19 -1.081 -4.776 -7.789 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.315 -6.520 -6.207 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.044 -5.723 -6.974 1.00 0.00 H new ATOM 0 HG SER A 19 1.369 -5.917 -4.706 1.00 0.00 H new ATOM 301 N ILE A 20 -1.725 -3.605 -4.785 1.00 0.00 N ATOM 302 CA ILE A 20 -2.792 -3.381 -3.818 1.00 0.00 C ATOM 303 C ILE A 20 -3.121 -1.895 -3.711 1.00 0.00 C ATOM 304 O ILE A 20 -2.288 -1.042 -4.018 1.00 0.00 O ATOM 305 CB ILE A 20 -2.413 -3.920 -2.423 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.996 -5.390 -2.515 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.574 -3.759 -1.454 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.071 -6.287 -3.090 1.00 0.00 C ATOM 0 H ILE A 20 -0.841 -3.155 -4.549 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.668 -3.922 -4.175 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.569 -3.341 -2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.101 -5.468 -3.132 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.730 -5.747 -1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.288 -4.145 -0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.831 -2.703 -1.367 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.436 -4.313 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.707 -7.314 -3.126 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.960 -6.239 -2.461 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.321 -5.955 -4.098 1.00 0.00 H new ATOM 320 N ALA A 21 -4.339 -1.590 -3.272 1.00 0.00 N ATOM 321 CA ALA A 21 -4.777 -0.205 -3.127 1.00 0.00 C ATOM 322 C ALA A 21 -3.767 0.613 -2.330 1.00 0.00 C ATOM 323 O ALA A 21 -3.332 0.203 -1.254 1.00 0.00 O ATOM 324 CB ALA A 21 -6.144 -0.152 -2.461 1.00 0.00 C ATOM 0 H ALA A 21 -5.040 -2.283 -3.011 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.851 0.231 -4.123 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.459 0.886 -2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.867 -0.692 -3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.086 -0.612 -1.475 1.00 0.00 H new ATOM 330 N TYR A 22 -3.398 1.772 -2.865 1.00 0.00 N ATOM 331 CA TYR A 22 -2.437 2.647 -2.204 1.00 0.00 C ATOM 332 C TYR A 22 -3.148 3.693 -1.353 1.00 0.00 C ATOM 333 O TYR A 22 -4.375 3.709 -1.269 1.00 0.00 O ATOM 334 CB TYR A 22 -1.543 3.335 -3.239 1.00 0.00 C ATOM 335 CG TYR A 22 -2.295 4.245 -4.185 1.00 0.00 C ATOM 336 CD1 TYR A 22 -2.923 3.737 -5.316 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.376 5.612 -3.948 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.609 4.566 -6.184 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.060 6.447 -4.809 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.675 5.919 -5.925 1.00 0.00 C ATOM 341 OH TYR A 22 -4.358 6.748 -6.787 1.00 0.00 O ATOM 0 H TYR A 22 -3.750 2.127 -3.754 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.817 2.034 -1.550 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.781 3.916 -2.719 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.022 2.573 -3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.874 2.678 -5.520 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.895 6.028 -3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.090 4.156 -7.060 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.113 7.507 -4.610 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.310 7.671 -6.460 1.00 0.00 H new ATOM 351 N GLY A 23 -2.366 4.564 -0.724 1.00 0.00 N ATOM 352 CA GLY A 23 -2.938 5.601 0.115 1.00 0.00 C ATOM 353 C GLY A 23 -3.520 5.053 1.403 1.00 0.00 C ATOM 354 O GLY A 23 -4.596 5.469 1.834 1.00 0.00 O ATOM 0 H GLY A 23 -1.348 4.571 -0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.169 6.337 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.718 6.122 -0.439 1.00 0.00 H new ATOM 358 N GLY A 24 -2.808 4.115 2.020 1.00 0.00 N ATOM 359 CA GLY A 24 -3.277 3.525 3.261 1.00 0.00 C ATOM 360 C GLY A 24 -3.977 2.198 3.042 1.00 0.00 C ATOM 361 O GLY A 24 -5.134 2.161 2.626 1.00 0.00 O ATOM 0 H GLY A 24 -1.916 3.753 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.432 3.380 3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.961 4.217 3.753 1.00 0.00 H new ATOM 365 N GLY A 25 -3.274 1.107 3.327 1.00 0.00 N ATOM 366 CA GLY A 25 -3.852 -0.213 3.156 1.00 0.00 C ATOM 367 C GLY A 25 -4.357 -0.799 4.459 1.00 0.00 C ATOM 368 O GLY A 25 -5.539 -0.575 4.791 1.00 0.00 O ATOM 369 OXT GLY A 25 -3.570 -1.483 5.146 1.00 0.00 O ATOM 0 H GLY A 25 -2.315 1.113 3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.675 -0.156 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.105 -0.880 2.727 1.00 0.00 H new TER 373 GLY A 25