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 95:sc= 1.2 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.22 K(o=-0.22,f=-1!) USER MOD Single : A 7 SER OG : rot -31:sc= 0.379 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 149:sc= 0.237 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.957 -2.531 1.217 1.00 0.00 N ATOM 2 CA GLY A 1 -11.747 -1.877 1.789 1.00 0.00 C ATOM 3 C GLY A 1 -10.666 -2.877 2.151 1.00 0.00 C ATOM 4 O GLY A 1 -9.516 -2.736 1.733 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.667 -1.807 0.986 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.696 -3.049 0.353 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.354 -3.195 1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.350 -1.161 1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.028 -1.312 2.678 1.00 0.00 H new ATOM 10 N VAL A 2 -11.034 -3.889 2.930 1.00 0.00 N ATOM 11 CA VAL A 2 -10.087 -4.914 3.349 1.00 0.00 C ATOM 12 C VAL A 2 -9.506 -5.649 2.144 1.00 0.00 C ATOM 13 O VAL A 2 -10.240 -6.097 1.263 1.00 0.00 O ATOM 14 CB VAL A 2 -10.749 -5.936 4.296 1.00 0.00 C ATOM 15 CG1 VAL A 2 -11.902 -6.644 3.601 1.00 0.00 C ATOM 16 CG2 VAL A 2 -9.724 -6.938 4.805 1.00 0.00 C ATOM 0 H VAL A 2 -11.982 -4.021 3.284 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.283 -4.407 3.882 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.151 -5.398 5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.355 -7.360 4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.649 -5.911 3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.529 -7.169 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.211 -7.650 5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.286 -7.471 3.961 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.939 -6.412 5.348 1.00 0.00 H new ATOM 26 N VAL A 3 -8.182 -5.768 2.112 1.00 0.00 N ATOM 27 CA VAL A 3 -7.503 -6.447 1.016 1.00 0.00 C ATOM 28 C VAL A 3 -6.236 -7.145 1.499 1.00 0.00 C ATOM 29 O VAL A 3 -5.886 -7.073 2.678 1.00 0.00 O ATOM 30 CB VAL A 3 -7.138 -5.465 -0.114 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.393 -4.861 -0.722 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.209 -4.377 0.402 1.00 0.00 C ATOM 0 H VAL A 3 -7.559 -5.403 2.833 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.198 -7.192 0.629 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.614 -6.017 -0.894 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.115 -4.170 -1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.017 -5.655 -1.132 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.948 -4.324 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.963 -3.693 -0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.703 -3.826 1.202 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.295 -4.831 0.784 1.00 0.00 H new ATOM 42 N ARG A 4 -5.552 -7.819 0.581 1.00 0.00 N ATOM 43 CA ARG A 4 -4.322 -8.530 0.911 1.00 0.00 C ATOM 44 C ARG A 4 -3.132 -7.576 0.929 1.00 0.00 C ATOM 45 O ARG A 4 -2.899 -6.842 -0.031 1.00 0.00 O ATOM 46 CB ARG A 4 -4.073 -9.653 -0.097 1.00 0.00 C ATOM 47 CG ARG A 4 -5.216 -10.648 -0.194 1.00 0.00 C ATOM 48 CD ARG A 4 -4.956 -11.690 -1.270 1.00 0.00 C ATOM 49 NE ARG A 4 -3.757 -12.477 -0.993 1.00 0.00 N ATOM 50 CZ ARG A 4 -3.325 -13.468 -1.768 1.00 0.00 C ATOM 51 NH1 ARG A 4 -3.988 -13.796 -2.870 1.00 0.00 N ATOM 52 NH2 ARG A 4 -2.224 -14.134 -1.442 1.00 0.00 N ATOM 0 H ARG A 4 -5.829 -7.888 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.435 -8.961 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.899 -9.215 -1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.163 -10.184 0.181 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.352 -11.142 0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.143 -10.119 -0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.816 -12.355 -1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.850 -11.195 -2.235 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.219 -12.253 -0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.834 -13.287 -3.127 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.652 -14.557 -3.460 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.709 -13.886 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.893 -14.894 -2.036 1.00 0.00 H new ATOM 66 N GLN A 5 -2.385 -7.587 2.028 1.00 0.00 N ATOM 67 CA GLN A 5 -1.221 -6.719 2.166 1.00 0.00 C ATOM 68 C GLN A 5 0.068 -7.485 1.886 1.00 0.00 C ATOM 69 O GLN A 5 0.109 -8.712 1.979 1.00 0.00 O ATOM 70 CB GLN A 5 -1.177 -6.111 3.570 1.00 0.00 C ATOM 71 CG GLN A 5 0.074 -5.291 3.845 1.00 0.00 C ATOM 72 CD GLN A 5 0.046 -4.622 5.205 1.00 0.00 C ATOM 73 OE1 GLN A 5 -0.427 -3.494 5.346 1.00 0.00 O ATOM 74 NE2 GLN A 5 0.555 -5.317 6.216 1.00 0.00 N ATOM 0 H GLN A 5 -2.564 -8.186 2.834 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.308 -5.917 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.053 -5.478 3.709 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.243 -6.913 4.305 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.949 -5.938 3.780 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.182 -4.530 3.072 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.937 -6.249 6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.564 -4.919 7.155 1.00 0.00 H new ATOM 83 N TRP A 6 1.119 -6.748 1.544 1.00 0.00 N ATOM 84 CA TRP A 6 2.414 -7.349 1.247 1.00 0.00 C ATOM 85 C TRP A 6 3.488 -6.264 1.127 1.00 0.00 C ATOM 86 O TRP A 6 3.339 -5.172 1.675 1.00 0.00 O ATOM 87 CB TRP A 6 2.323 -8.179 -0.040 1.00 0.00 C ATOM 88 CG TRP A 6 2.239 -7.350 -1.285 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.267 -6.447 -1.605 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.165 -7.349 -2.379 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.533 -5.881 -2.829 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.691 -6.420 -3.324 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.347 -8.042 -2.649 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.360 -6.167 -4.520 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.009 -7.791 -3.836 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.514 -6.859 -4.759 1.00 0.00 C ATOM 0 H TRP A 6 1.099 -5.731 1.465 1.00 0.00 H new ATOM 0 HA TRP A 6 2.696 -8.013 2.064 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.195 -8.829 -0.105 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.447 -8.825 0.016 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.413 -6.212 -0.987 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.961 -5.175 -3.293 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.737 -8.761 -1.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.980 -5.450 -5.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.923 -8.322 -4.056 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.055 -6.684 -5.677 1.00 0.00 H new ATOM 107 N SER A 7 4.570 -6.564 0.408 1.00 0.00 N ATOM 108 CA SER A 7 5.657 -5.607 0.226 1.00 0.00 C ATOM 109 C SER A 7 5.194 -4.365 -0.540 1.00 0.00 C ATOM 110 O SER A 7 5.909 -3.365 -0.601 1.00 0.00 O ATOM 111 CB SER A 7 6.821 -6.267 -0.514 1.00 0.00 C ATOM 112 OG SER A 7 7.888 -5.354 -0.703 1.00 0.00 O ATOM 0 H SER A 7 4.715 -7.461 -0.056 1.00 0.00 H new ATOM 0 HA SER A 7 5.986 -5.289 1.215 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.173 -7.130 0.051 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.479 -6.637 -1.481 1.00 0.00 H new ATOM 0 HG SER A 7 7.530 -4.446 -0.788 1.00 0.00 H new ATOM 118 N GLY A 8 3.997 -4.431 -1.124 1.00 0.00 N ATOM 119 CA GLY A 8 3.469 -3.303 -1.874 1.00 0.00 C ATOM 120 C GLY A 8 3.605 -1.982 -1.141 1.00 0.00 C ATOM 121 O GLY A 8 3.688 -0.925 -1.763 1.00 0.00 O ATOM 0 H GLY A 8 3.385 -5.246 -1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.988 -3.236 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.417 -3.482 -2.095 1.00 0.00 H new ATOM 125 N TYR A 9 3.624 -2.041 0.186 1.00 0.00 N ATOM 126 CA TYR A 9 3.755 -0.836 0.997 1.00 0.00 C ATOM 127 C TYR A 9 5.213 -0.393 1.077 1.00 0.00 C ATOM 128 O TYR A 9 6.064 -1.116 1.597 1.00 0.00 O ATOM 129 CB TYR A 9 3.202 -1.076 2.403 1.00 0.00 C ATOM 130 CG TYR A 9 3.316 0.130 3.309 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.386 1.159 3.248 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.356 0.237 4.226 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.489 2.263 4.073 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.466 1.336 5.056 1.00 0.00 C ATOM 135 CZ TYR A 9 3.530 2.346 4.976 1.00 0.00 C ATOM 136 OH TYR A 9 3.635 3.443 5.799 1.00 0.00 O ATOM 0 H TYR A 9 3.551 -2.906 0.721 1.00 0.00 H new ATOM 0 HA TYR A 9 3.178 -0.043 0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.154 -1.367 2.328 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.733 -1.913 2.856 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.569 1.096 2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.090 -0.552 4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.759 3.057 4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.280 1.404 5.763 1.00 0.00 H new ATOM 0 HH TYR A 9 4.422 3.346 6.375 1.00 0.00 H new ATOM 146 N ASP A 10 5.493 0.798 0.560 1.00 0.00 N ATOM 147 CA ASP A 10 6.848 1.338 0.572 1.00 0.00 C ATOM 148 C ASP A 10 6.932 2.594 1.440 1.00 0.00 C ATOM 149 O ASP A 10 6.511 3.674 1.022 1.00 0.00 O ATOM 150 CB ASP A 10 7.304 1.657 -0.855 1.00 0.00 C ATOM 151 CG ASP A 10 7.514 0.407 -1.686 1.00 0.00 C ATOM 152 OD1 ASP A 10 6.541 -0.059 -2.312 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.653 -0.105 -1.711 1.00 0.00 O ATOM 0 H ASP A 10 4.800 1.408 0.127 1.00 0.00 H new ATOM 0 HA ASP A 10 7.508 0.583 0.998 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.561 2.291 -1.338 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.233 2.226 -0.818 1.00 0.00 H new ATOM 158 N PRO A 11 7.475 2.471 2.666 1.00 0.00 N ATOM 159 CA PRO A 11 7.609 3.609 3.581 1.00 0.00 C ATOM 160 C PRO A 11 8.483 4.716 3.003 1.00 0.00 C ATOM 161 O PRO A 11 8.454 5.853 3.475 1.00 0.00 O ATOM 162 CB PRO A 11 8.261 3.005 4.831 1.00 0.00 C ATOM 163 CG PRO A 11 8.849 1.710 4.392 1.00 0.00 C ATOM 164 CD PRO A 11 7.999 1.224 3.255 1.00 0.00 C ATOM 0 HA PRO A 11 6.646 4.080 3.781 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.028 3.668 5.232 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.526 2.853 5.622 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.884 1.841 4.075 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.854 0.989 5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.582 0.652 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.196 0.574 3.602 1.00 0.00 H new ATOM 172 N ARG A 12 9.263 4.379 1.977 1.00 0.00 N ATOM 173 CA ARG A 12 10.140 5.351 1.333 1.00 0.00 C ATOM 174 C ARG A 12 9.337 6.544 0.826 1.00 0.00 C ATOM 175 O ARG A 12 9.830 7.671 0.796 1.00 0.00 O ATOM 176 CB ARG A 12 10.896 4.700 0.174 1.00 0.00 C ATOM 177 CG ARG A 12 11.680 3.457 0.569 1.00 0.00 C ATOM 178 CD ARG A 12 12.789 3.781 1.558 1.00 0.00 C ATOM 179 NE ARG A 12 12.267 4.100 2.886 1.00 0.00 N ATOM 180 CZ ARG A 12 13.015 4.564 3.884 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.316 4.765 3.711 1.00 0.00 N ATOM 182 NH2 ARG A 12 12.462 4.829 5.059 1.00 0.00 N ATOM 0 H ARG A 12 9.304 3.442 1.576 1.00 0.00 H new ATOM 0 HA ARG A 12 10.860 5.703 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.184 4.435 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.583 5.430 -0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.003 2.724 1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.110 2.999 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.469 2.932 1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.371 4.624 1.186 1.00 0.00 H new ATOM 0 HE ARG A 12 11.271 3.959 3.057 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.748 4.564 2.809 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.884 5.121 4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.463 4.677 5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.035 5.185 5.824 1.00 0.00 H new ATOM 196 N THR A 13 8.095 6.285 0.429 1.00 0.00 N ATOM 197 CA THR A 13 7.219 7.338 -0.071 1.00 0.00 C ATOM 198 C THR A 13 5.843 7.277 0.586 1.00 0.00 C ATOM 199 O THR A 13 4.898 7.921 0.130 1.00 0.00 O ATOM 200 CB THR A 13 7.055 7.255 -1.599 1.00 0.00 C ATOM 201 OG1 THR A 13 6.427 6.019 -1.958 1.00 0.00 O ATOM 202 CG2 THR A 13 8.403 7.364 -2.293 1.00 0.00 C ATOM 0 H THR A 13 7.673 5.356 0.444 1.00 0.00 H new ATOM 0 HA THR A 13 7.692 8.286 0.184 1.00 0.00 H new ATOM 0 HB THR A 13 6.429 8.087 -1.921 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.461 6.157 -2.048 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.263 7.303 -3.372 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.866 8.318 -2.041 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.048 6.549 -1.964 1.00 0.00 H new ATOM 210 N GLY A 14 5.741 6.501 1.658 1.00 0.00 N ATOM 211 CA GLY A 14 4.483 6.369 2.371 1.00 0.00 C ATOM 212 C GLY A 14 3.313 6.054 1.456 1.00 0.00 C ATOM 213 O GLY A 14 2.199 6.524 1.681 1.00 0.00 O ATOM 0 H GLY A 14 6.511 5.958 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.576 5.580 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.278 7.295 2.909 1.00 0.00 H new ATOM 217 N THR A 15 3.567 5.259 0.423 1.00 0.00 N ATOM 218 CA THR A 15 2.525 4.886 -0.524 1.00 0.00 C ATOM 219 C THR A 15 2.760 3.487 -1.079 1.00 0.00 C ATOM 220 O THR A 15 3.894 3.103 -1.368 1.00 0.00 O ATOM 221 CB THR A 15 2.443 5.881 -1.695 1.00 0.00 C ATOM 222 OG1 THR A 15 3.707 5.960 -2.362 1.00 0.00 O ATOM 223 CG2 THR A 15 2.036 7.263 -1.203 1.00 0.00 C ATOM 0 H THR A 15 4.484 4.861 0.221 1.00 0.00 H new ATOM 0 HA THR A 15 1.583 4.904 0.024 1.00 0.00 H new ATOM 0 HB THR A 15 1.687 5.523 -2.394 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.645 6.594 -3.106 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.985 7.950 -2.048 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.059 7.205 -0.723 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.772 7.625 -0.486 1.00 0.00 H new ATOM 231 N TRP A 16 1.680 2.730 -1.225 1.00 0.00 N ATOM 232 CA TRP A 16 1.760 1.373 -1.748 1.00 0.00 C ATOM 233 C TRP A 16 2.328 1.376 -3.165 1.00 0.00 C ATOM 234 O TRP A 16 2.723 2.422 -3.680 1.00 0.00 O ATOM 235 CB TRP A 16 0.376 0.724 -1.735 1.00 0.00 C ATOM 236 CG TRP A 16 -0.231 0.647 -0.365 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.772 1.677 0.351 1.00 0.00 C ATOM 238 CD2 TRP A 16 -0.362 -0.522 0.451 1.00 0.00 C ATOM 239 NE1 TRP A 16 -1.229 1.220 1.562 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.990 -0.125 1.648 1.00 0.00 C ATOM 241 CE3 TRP A 16 -0.011 -1.865 0.288 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -1.274 -1.025 2.673 1.00 0.00 C ATOM 243 CZ3 TRP A 16 -0.292 -2.756 1.307 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.918 -2.332 2.487 1.00 0.00 C ATOM 0 H TRP A 16 0.736 3.034 -0.988 1.00 0.00 H new ATOM 0 HA TRP A 16 2.429 0.794 -1.111 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.289 1.289 -2.388 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.450 -0.282 -2.149 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.831 2.701 0.014 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.674 1.790 2.281 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.471 -2.201 -0.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.758 -0.702 3.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.025 -3.796 1.192 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.123 -3.052 3.265 1.00 0.00 H new ATOM 255 N ARG A 17 2.367 0.205 -3.793 1.00 0.00 N ATOM 256 CA ARG A 17 2.894 0.087 -5.148 1.00 0.00 C ATOM 257 C ARG A 17 1.773 0.118 -6.184 1.00 0.00 C ATOM 258 O ARG A 17 1.473 1.166 -6.756 1.00 0.00 O ATOM 259 CB ARG A 17 3.722 -1.195 -5.292 1.00 0.00 C ATOM 260 CG ARG A 17 5.071 -1.126 -4.599 1.00 0.00 C ATOM 261 CD ARG A 17 5.964 -0.073 -5.232 1.00 0.00 C ATOM 262 NE ARG A 17 6.565 -0.542 -6.478 1.00 0.00 N ATOM 263 CZ ARG A 17 7.082 0.265 -7.401 1.00 0.00 C ATOM 264 NH1 ARG A 17 7.075 1.581 -7.223 1.00 0.00 N ATOM 265 NH2 ARG A 17 7.611 -0.243 -8.506 1.00 0.00 N ATOM 0 H ARG A 17 2.041 -0.672 -3.387 1.00 0.00 H new ATOM 0 HA ARG A 17 3.542 0.944 -5.330 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.155 -2.032 -4.884 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.877 -1.401 -6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.928 -0.897 -3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.559 -2.099 -4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.381 0.827 -5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.752 0.203 -4.531 1.00 0.00 H new ATOM 0 HE ARG A 17 6.590 -1.547 -6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.672 1.979 -6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.473 2.194 -7.935 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.622 -1.253 -8.649 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.007 0.376 -9.213 1.00 0.00 H new ATOM 279 N SER A 18 1.157 -1.033 -6.423 1.00 0.00 N ATOM 280 CA SER A 18 0.074 -1.131 -7.395 1.00 0.00 C ATOM 281 C SER A 18 -0.779 -2.374 -7.151 1.00 0.00 C ATOM 282 O SER A 18 -2.007 -2.314 -7.210 1.00 0.00 O ATOM 283 CB SER A 18 0.638 -1.158 -8.816 1.00 0.00 C ATOM 284 OG SER A 18 -0.400 -1.254 -9.776 1.00 0.00 O ATOM 0 H SER A 18 1.388 -1.911 -5.958 1.00 0.00 H new ATOM 0 HA SER A 18 -0.561 -0.253 -7.277 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.221 -0.255 -8.996 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.317 -2.003 -8.925 1.00 0.00 H new ATOM 0 HG SER A 18 -0.013 -1.268 -10.676 1.00 0.00 H new ATOM 290 N SER A 19 -0.122 -3.497 -6.877 1.00 0.00 N ATOM 291 CA SER A 19 -0.824 -4.755 -6.627 1.00 0.00 C ATOM 292 C SER A 19 -1.964 -4.561 -5.632 1.00 0.00 C ATOM 293 O SER A 19 -3.027 -5.166 -5.763 1.00 0.00 O ATOM 294 CB SER A 19 0.150 -5.813 -6.106 1.00 0.00 C ATOM 295 OG SER A 19 1.170 -6.079 -7.053 1.00 0.00 O ATOM 0 H SER A 19 0.894 -3.563 -6.822 1.00 0.00 H new ATOM 0 HA SER A 19 -1.249 -5.095 -7.571 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.597 -5.472 -5.172 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.392 -6.732 -5.883 1.00 0.00 H new ATOM 0 HG SER A 19 1.995 -6.325 -6.585 1.00 0.00 H new ATOM 301 N ILE A 20 -1.734 -3.711 -4.638 1.00 0.00 N ATOM 302 CA ILE A 20 -2.740 -3.428 -3.623 1.00 0.00 C ATOM 303 C ILE A 20 -3.098 -1.946 -3.617 1.00 0.00 C ATOM 304 O ILE A 20 -2.306 -1.105 -4.041 1.00 0.00 O ATOM 305 CB ILE A 20 -2.252 -3.838 -2.217 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.783 -5.293 -2.218 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.356 -3.637 -1.190 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.839 -6.270 -2.690 1.00 0.00 C ATOM 0 H ILE A 20 -0.857 -3.205 -4.514 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.624 -4.015 -3.873 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.409 -3.203 -1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.905 -5.383 -2.858 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.472 -5.566 -1.210 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.994 -3.931 -0.205 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.648 -2.587 -1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.218 -4.249 -1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.436 -7.282 -2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.709 -6.209 -2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.134 -6.023 -3.710 1.00 0.00 H new ATOM 320 N ALA A 21 -4.298 -1.629 -3.136 1.00 0.00 N ATOM 321 CA ALA A 21 -4.758 -0.245 -3.078 1.00 0.00 C ATOM 322 C ALA A 21 -3.712 0.657 -2.431 1.00 0.00 C ATOM 323 O ALA A 21 -3.209 0.363 -1.346 1.00 0.00 O ATOM 324 CB ALA A 21 -6.074 -0.158 -2.320 1.00 0.00 C ATOM 0 H ALA A 21 -4.968 -2.311 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.915 0.102 -4.099 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.405 0.880 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.826 -0.762 -2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.934 -0.529 -1.305 1.00 0.00 H new ATOM 330 N TYR A 22 -3.390 1.758 -3.103 1.00 0.00 N ATOM 331 CA TYR A 22 -2.400 2.699 -2.595 1.00 0.00 C ATOM 332 C TYR A 22 -3.066 3.963 -2.066 1.00 0.00 C ATOM 333 O TYR A 22 -4.236 4.227 -2.341 1.00 0.00 O ATOM 334 CB TYR A 22 -1.395 3.061 -3.690 1.00 0.00 C ATOM 335 CG TYR A 22 -2.013 3.787 -4.865 1.00 0.00 C ATOM 336 CD1 TYR A 22 -2.712 3.093 -5.845 1.00 0.00 C ATOM 337 CD2 TYR A 22 -1.898 5.166 -4.993 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.277 3.753 -6.920 1.00 0.00 C ATOM 339 CE2 TYR A 22 -2.462 5.832 -6.064 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.150 5.123 -7.025 1.00 0.00 C ATOM 341 OH TYR A 22 -3.713 5.783 -8.092 1.00 0.00 O ATOM 0 H TYR A 22 -3.800 2.020 -4.000 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.873 2.216 -1.772 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.611 3.685 -3.260 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.917 2.149 -4.048 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.815 2.021 -5.765 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.359 5.726 -4.243 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.816 3.199 -7.675 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.364 6.904 -6.148 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.533 6.743 -8.015 1.00 0.00 H new ATOM 351 N GLY A 23 -2.306 4.744 -1.303 1.00 0.00 N ATOM 352 CA GLY A 23 -2.834 5.975 -0.746 1.00 0.00 C ATOM 353 C GLY A 23 -3.476 5.770 0.612 1.00 0.00 C ATOM 354 O GLY A 23 -4.627 6.147 0.826 1.00 0.00 O ATOM 0 H GLY A 23 -1.335 4.546 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.029 6.704 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.570 6.394 -1.432 1.00 0.00 H new ATOM 358 N GLY A 24 -2.729 5.169 1.534 1.00 0.00 N ATOM 359 CA GLY A 24 -3.248 4.924 2.866 1.00 0.00 C ATOM 360 C GLY A 24 -3.202 3.457 3.246 1.00 0.00 C ATOM 361 O GLY A 24 -2.280 3.014 3.930 1.00 0.00 O ATOM 0 H GLY A 24 -1.773 4.848 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.672 5.502 3.589 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.277 5.279 2.922 1.00 0.00 H new ATOM 365 N GLY A 25 -4.199 2.700 2.798 1.00 0.00 N ATOM 366 CA GLY A 25 -4.250 1.283 3.105 1.00 0.00 C ATOM 367 C GLY A 25 -4.402 1.016 4.590 1.00 0.00 C ATOM 368 O GLY A 25 -5.004 -0.019 4.948 1.00 0.00 O ATOM 369 OXT GLY A 25 -3.919 1.840 5.395 1.00 0.00 O ATOM 0 H GLY A 25 -4.972 3.043 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.084 0.828 2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.340 0.803 2.744 1.00 0.00 H new TER 373 GLY A 25