USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 160 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 147:sc= -0.394 (180deg=-2.43!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.0658 USER MOD Single : A 27 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.872 3.170 -8.623 1.00 0.00 N ATOM 72 CA CYS A 5 3.555 3.727 -8.340 1.00 0.00 C ATOM 73 C CYS A 5 3.463 4.198 -6.891 1.00 0.00 C ATOM 74 O CYS A 5 4.469 4.262 -6.184 1.00 0.00 O ATOM 75 CB CYS A 5 2.468 2.688 -8.620 1.00 0.00 C ATOM 76 SG CYS A 5 2.683 1.791 -10.191 1.00 0.00 S ATOM 0 HA CYS A 5 3.404 4.586 -8.993 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.450 1.968 -7.802 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.498 3.186 -8.628 1.00 0.00 H new ATOM 81 N TRP A 6 2.252 4.525 -6.457 1.00 0.00 N ATOM 82 CA TRP A 6 2.028 4.989 -5.093 1.00 0.00 C ATOM 83 C TRP A 6 0.586 4.745 -4.664 1.00 0.00 C ATOM 84 O TRP A 6 0.331 4.195 -3.592 1.00 0.00 O ATOM 85 CB TRP A 6 2.363 6.477 -4.977 1.00 0.00 C ATOM 86 CG TRP A 6 3.114 6.822 -3.727 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.454 7.057 -3.614 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.567 6.968 -2.412 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.774 7.340 -2.308 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.633 7.293 -1.551 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.280 6.859 -1.878 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.450 7.508 -0.188 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.100 7.072 -0.525 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.180 7.394 0.308 1.00 0.00 C ATOM 0 H TRP A 6 1.409 4.478 -7.030 1.00 0.00 H new ATOM 0 HA TRP A 6 2.684 4.423 -4.432 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.954 6.777 -5.842 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.438 7.053 -5.007 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.159 7.025 -4.431 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.709 7.551 -1.959 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.441 6.613 -2.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.281 7.756 0.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.110 6.989 -0.102 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.006 7.555 1.362 1.00 0.00 H new ATOM 105 N TYR A 7 -0.355 5.156 -5.507 1.00 0.00 N ATOM 106 CA TYR A 7 -1.773 4.984 -5.213 1.00 0.00 C ATOM 107 C TYR A 7 -2.625 5.300 -6.438 1.00 0.00 C ATOM 108 O TYR A 7 -2.110 5.451 -7.546 1.00 0.00 O ATOM 109 CB TYR A 7 -2.186 5.881 -4.045 1.00 0.00 C ATOM 110 CG TYR A 7 -3.116 5.206 -3.062 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.769 4.001 -2.464 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.341 5.772 -2.734 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.616 3.380 -1.566 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.194 5.159 -1.836 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.827 3.963 -1.255 1.00 0.00 C ATOM 116 OH TYR A 7 -5.674 3.348 -0.361 1.00 0.00 O ATOM 0 H TYR A 7 -0.161 5.611 -6.399 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.937 3.942 -4.937 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.291 6.211 -3.518 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.672 6.774 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.822 3.542 -2.705 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.632 6.707 -3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.331 2.443 -1.110 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.142 5.614 -1.591 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.484 3.889 -0.252 1.00 0.00 H new ATOM 126 N THR A 8 -3.935 5.400 -6.230 1.00 0.00 N ATOM 127 CA THR A 8 -4.860 5.698 -7.315 1.00 0.00 C ATOM 128 C THR A 8 -5.170 7.189 -7.381 1.00 0.00 C ATOM 129 O THR A 8 -6.201 7.597 -7.917 1.00 0.00 O ATOM 130 CB THR A 8 -6.179 4.918 -7.159 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.911 3.592 -6.687 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.928 4.849 -8.481 1.00 0.00 C ATOM 0 H THR A 8 -4.378 5.279 -5.319 1.00 0.00 H new ATOM 0 HA THR A 8 -4.371 5.390 -8.239 1.00 0.00 H new ATOM 0 HB THR A 8 -6.802 5.443 -6.435 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.755 3.103 -6.589 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.856 4.293 -8.345 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.156 5.858 -8.823 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.309 4.346 -9.224 1.00 0.00 H new ATOM 140 N LEU A 9 -4.271 7.999 -6.833 1.00 0.00 N ATOM 141 CA LEU A 9 -4.448 9.447 -6.829 1.00 0.00 C ATOM 142 C LEU A 9 -4.563 9.985 -8.252 1.00 0.00 C ATOM 143 O LEU A 9 -5.334 10.907 -8.518 1.00 0.00 O ATOM 144 CB LEU A 9 -3.279 10.122 -6.109 1.00 0.00 C ATOM 145 CG LEU A 9 -3.310 10.067 -4.582 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.088 10.759 -3.998 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.588 10.699 -4.051 1.00 0.00 C ATOM 0 H LEU A 9 -3.412 7.678 -6.386 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.373 9.674 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.353 9.660 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.245 11.168 -6.414 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.291 9.021 -4.275 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.127 10.710 -2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.185 10.262 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.075 11.802 -4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.593 10.651 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.638 11.741 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.450 10.159 -4.442 1.00 0.00 H new ATOM 159 N ALA A 10 -3.791 9.402 -9.164 1.00 0.00 N ATOM 160 CA ALA A 10 -3.809 9.820 -10.560 1.00 0.00 C ATOM 161 C ALA A 10 -3.292 11.246 -10.713 1.00 0.00 C ATOM 162 O ALA A 10 -4.031 12.144 -11.115 1.00 0.00 O ATOM 163 CB ALA A 10 -5.216 9.703 -11.128 1.00 0.00 C ATOM 0 H ALA A 10 -3.146 8.639 -8.961 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.147 9.159 -11.120 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.215 10.018 -12.171 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.550 8.667 -11.062 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.893 10.339 -10.558 1.00 0.00 H new ATOM 169 N MET A 11 -2.019 11.447 -10.389 1.00 0.00 N ATOM 170 CA MET A 11 -1.403 12.765 -10.492 1.00 0.00 C ATOM 171 C MET A 11 -1.298 13.204 -11.949 1.00 0.00 C ATOM 172 O MET A 11 -1.959 14.153 -12.371 1.00 0.00 O ATOM 173 CB MET A 11 -0.015 12.754 -9.849 1.00 0.00 C ATOM 174 CG MET A 11 -0.048 12.635 -8.334 1.00 0.00 C ATOM 175 SD MET A 11 1.592 12.405 -7.619 1.00 0.00 S ATOM 176 CE MET A 11 1.719 10.619 -7.631 1.00 0.00 C ATOM 0 H MET A 11 -1.394 10.714 -10.053 1.00 0.00 H new ATOM 0 HA MET A 11 -2.036 13.477 -9.962 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.559 11.923 -10.258 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.510 13.669 -10.122 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.501 13.532 -7.913 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.684 11.795 -8.053 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.682 10.320 -7.217 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.917 10.193 -7.028 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.635 10.255 -8.655 1.00 0.00 H new ATOM 186 N CYS A 12 -0.463 12.508 -12.713 1.00 0.00 N ATOM 187 CA CYS A 12 -0.271 12.826 -14.123 1.00 0.00 C ATOM 188 C CYS A 12 -1.610 12.906 -14.850 1.00 0.00 C ATOM 189 O CYS A 12 -2.589 12.285 -14.440 1.00 0.00 O ATOM 190 CB CYS A 12 0.621 11.775 -14.788 1.00 0.00 C ATOM 191 SG CYS A 12 -0.204 10.177 -15.080 1.00 0.00 S ATOM 0 H CYS A 12 0.092 11.720 -12.379 1.00 0.00 H new ATOM 0 HA CYS A 12 0.216 13.799 -14.187 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.978 12.167 -15.740 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.498 11.610 -14.162 1.00 0.00 H new ATOM 196 N GLY A 13 -1.644 13.676 -15.934 1.00 0.00 N ATOM 197 CA GLY A 13 -2.867 13.823 -16.701 1.00 0.00 C ATOM 198 C GLY A 13 -3.675 15.034 -16.278 1.00 0.00 C ATOM 199 O GLY A 13 -4.448 15.579 -17.065 1.00 0.00 O ATOM 0 H GLY A 13 -0.847 14.200 -16.294 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.621 13.906 -17.759 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.475 12.926 -16.585 1.00 0.00 H new ATOM 203 N ALA A 14 -3.497 15.455 -15.030 1.00 0.00 N ATOM 204 CA ALA A 14 -4.215 16.609 -14.504 1.00 0.00 C ATOM 205 C ALA A 14 -3.301 17.826 -14.404 1.00 0.00 C ATOM 206 O ALA A 14 -3.556 18.743 -13.625 1.00 0.00 O ATOM 207 CB ALA A 14 -4.813 16.283 -13.143 1.00 0.00 C ATOM 0 H ALA A 14 -2.862 15.014 -14.365 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.022 16.849 -15.196 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.346 17.154 -12.762 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.506 15.447 -13.241 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.016 16.014 -12.450 1.00 0.00 H new ATOM 213 N GLY A 15 -2.235 17.826 -15.199 1.00 0.00 N ATOM 214 CA GLY A 15 -1.299 18.935 -15.184 1.00 0.00 C ATOM 215 C GLY A 15 0.003 18.585 -14.492 1.00 0.00 C ATOM 216 O GLY A 15 1.015 19.262 -14.680 1.00 0.00 O ATOM 0 H GLY A 15 -2.003 17.078 -15.853 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.091 19.245 -16.208 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.757 19.786 -14.681 1.00 0.00 H new ATOM 220 N TYR A 16 -0.020 17.527 -13.690 1.00 0.00 N ATOM 221 CA TYR A 16 1.167 17.091 -12.965 1.00 0.00 C ATOM 222 C TYR A 16 2.304 16.765 -13.928 1.00 0.00 C ATOM 223 O TYR A 16 3.477 16.972 -13.614 1.00 0.00 O ATOM 224 CB TYR A 16 0.845 15.867 -12.105 1.00 0.00 C ATOM 225 CG TYR A 16 0.516 16.206 -10.669 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.760 16.617 -10.306 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.482 16.113 -9.675 1.00 0.00 C ATOM 228 CE1 TYR A 16 -1.065 16.928 -8.995 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.186 16.421 -8.361 1.00 0.00 C ATOM 230 CZ TYR A 16 -0.088 16.828 -8.026 1.00 0.00 C ATOM 231 OH TYR A 16 -0.388 17.135 -6.718 1.00 0.00 O ATOM 0 H TYR A 16 -0.848 16.955 -13.525 1.00 0.00 H new ATOM 0 HA TYR A 16 1.486 17.908 -12.317 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.002 15.335 -12.546 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.696 15.187 -12.123 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.527 16.695 -11.062 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.481 15.795 -9.934 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.062 17.247 -8.730 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.949 16.343 -7.600 1.00 0.00 H new ATOM 0 HH TYR A 16 0.409 17.012 -6.162 1.00 0.00 H new ATOM 241 N ASP A 17 1.949 16.255 -15.101 1.00 0.00 N ATOM 242 CA ASP A 17 2.938 15.901 -16.113 1.00 0.00 C ATOM 243 C ASP A 17 2.726 16.711 -17.388 1.00 0.00 C ATOM 244 O ASP A 17 1.881 17.605 -17.433 1.00 0.00 O ATOM 245 CB ASP A 17 2.866 14.405 -16.426 1.00 0.00 C ATOM 246 CG ASP A 17 3.227 13.546 -15.230 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.639 13.758 -14.149 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.097 12.661 -15.375 1.00 0.00 O ATOM 0 H ASP A 17 0.983 16.077 -15.376 1.00 0.00 H new ATOM 0 HA ASP A 17 3.926 16.134 -15.717 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.859 14.154 -16.759 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.541 14.176 -17.251 1.00 0.00 H new ATOM 253 N SER A 18 3.498 16.392 -18.421 1.00 0.00 N ATOM 254 CA SER A 18 3.398 17.093 -19.696 1.00 0.00 C ATOM 255 C SER A 18 2.302 16.485 -20.566 1.00 0.00 C ATOM 256 O SER A 18 2.653 15.522 -21.246 1.00 0.00 O ATOM 257 CB SER A 18 4.737 17.046 -20.435 1.00 0.00 C ATOM 258 OG SER A 18 5.482 18.232 -20.217 1.00 0.00 O ATOM 0 H SER A 18 4.200 15.652 -18.400 1.00 0.00 H new ATOM 0 HA SER A 18 3.141 18.132 -19.492 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.312 16.184 -20.097 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.562 16.914 -21.503 1.00 0.00 H new ATOM 0 HG SER A 18 6.334 18.176 -20.698 1.00 0.00 H new ATOM 263 N GLY A 19 1.150 16.457 -19.858 1.00 0.00 N ATOM 264 CA GLY A 19 0.252 15.319 -19.923 1.00 0.00 C ATOM 265 C GLY A 19 0.939 14.066 -20.430 1.00 0.00 C ATOM 266 O GLY A 19 0.795 13.698 -21.597 1.00 0.00 O ATOM 0 H GLY A 19 0.837 17.210 -19.245 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.160 15.128 -18.932 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.587 15.559 -20.576 1.00 0.00 H new ATOM 270 N THR A 20 1.691 13.409 -19.553 1.00 0.00 N ATOM 271 CA THR A 20 2.405 12.192 -19.919 1.00 0.00 C ATOM 272 C THR A 20 2.646 11.308 -18.700 1.00 0.00 C ATOM 273 O THR A 20 3.012 11.795 -17.630 1.00 0.00 O ATOM 274 CB THR A 20 3.758 12.513 -20.581 1.00 0.00 C ATOM 275 OG1 THR A 20 4.508 11.308 -20.773 1.00 0.00 O ATOM 276 CG2 THR A 20 4.561 13.485 -19.730 1.00 0.00 C ATOM 0 H THR A 20 1.821 13.699 -18.584 1.00 0.00 H new ATOM 0 HA THR A 20 1.776 11.659 -20.632 1.00 0.00 H new ATOM 0 HB THR A 20 3.562 12.977 -21.548 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.366 11.521 -21.196 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.512 13.696 -20.218 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.001 14.412 -19.610 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.746 13.044 -18.751 1.00 0.00 H new ATOM 284 N CYS A 21 2.438 10.007 -18.869 1.00 0.00 N ATOM 285 CA CYS A 21 2.633 9.054 -17.783 1.00 0.00 C ATOM 286 C CYS A 21 3.502 7.884 -18.235 1.00 0.00 C ATOM 287 O CYS A 21 4.067 7.903 -19.329 1.00 0.00 O ATOM 288 CB CYS A 21 1.283 8.537 -17.283 1.00 0.00 C ATOM 289 SG CYS A 21 0.036 9.840 -17.025 1.00 0.00 S ATOM 0 H CYS A 21 2.134 9.588 -19.748 1.00 0.00 H new ATOM 0 HA CYS A 21 3.143 9.569 -16.968 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.895 7.814 -18.001 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.435 8.004 -16.345 1.00 0.00 H new ATOM 294 N ASP A 22 3.604 6.868 -17.386 1.00 0.00 N ATOM 295 CA ASP A 22 4.403 5.688 -17.698 1.00 0.00 C ATOM 296 C ASP A 22 3.913 4.476 -16.911 1.00 0.00 C ATOM 297 O ASP A 22 3.244 3.599 -17.457 1.00 0.00 O ATOM 298 CB ASP A 22 5.879 5.949 -17.390 1.00 0.00 C ATOM 299 CG ASP A 22 6.714 6.104 -18.645 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.734 5.162 -19.465 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.347 7.168 -18.809 1.00 0.00 O ATOM 0 H ASP A 22 3.144 6.837 -16.476 1.00 0.00 H new ATOM 0 HA ASP A 22 4.294 5.476 -18.762 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.967 6.852 -16.785 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.274 5.126 -16.794 1.00 0.00 H new ATOM 306 N TYR A 23 4.252 4.434 -15.628 1.00 0.00 N ATOM 307 CA TYR A 23 3.850 3.328 -14.767 1.00 0.00 C ATOM 308 C TYR A 23 2.333 3.289 -14.604 1.00 0.00 C ATOM 309 O TYR A 23 1.754 2.236 -14.337 1.00 0.00 O ATOM 310 CB TYR A 23 4.518 3.452 -13.397 1.00 0.00 C ATOM 311 CG TYR A 23 5.986 3.808 -13.468 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.876 3.023 -14.192 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.482 4.927 -12.813 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.218 3.344 -14.260 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.822 5.256 -12.876 1.00 0.00 C ATOM 316 CZ TYR A 23 8.686 4.462 -13.601 1.00 0.00 C ATOM 317 OH TYR A 23 10.022 4.785 -13.665 1.00 0.00 O ATOM 0 H TYR A 23 4.804 5.153 -15.161 1.00 0.00 H new ATOM 0 HA TYR A 23 4.171 2.399 -15.238 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.996 4.212 -12.815 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.407 2.509 -12.862 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.512 2.148 -14.710 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.808 5.551 -12.244 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.897 2.723 -14.826 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.191 6.130 -12.360 1.00 0.00 H new ATOM 0 HH TYR A 23 10.186 5.601 -13.148 1.00 0.00 H new ATOM 327 N MET A 24 1.697 4.444 -14.768 1.00 0.00 N ATOM 328 CA MET A 24 0.247 4.542 -14.642 1.00 0.00 C ATOM 329 C MET A 24 -0.450 3.705 -15.710 1.00 0.00 C ATOM 330 O MET A 24 -1.417 2.998 -15.425 1.00 0.00 O ATOM 331 CB MET A 24 -0.198 6.001 -14.750 1.00 0.00 C ATOM 332 CG MET A 24 0.140 6.833 -13.523 1.00 0.00 C ATOM 333 SD MET A 24 1.784 7.568 -13.614 1.00 0.00 S ATOM 334 CE MET A 24 2.678 6.545 -12.446 1.00 0.00 C ATOM 0 H MET A 24 2.162 5.325 -14.988 1.00 0.00 H new ATOM 0 HA MET A 24 -0.034 4.155 -13.662 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.271 6.451 -15.625 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.275 6.032 -14.915 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.602 7.624 -13.409 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.075 6.205 -12.634 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.712 6.437 -12.774 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.657 7.013 -11.462 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.210 5.562 -12.391 1.00 0.00 H new ATOM 344 N TYR A 25 0.047 3.790 -16.939 1.00 0.00 N ATOM 345 CA TYR A 25 -0.530 3.042 -18.049 1.00 0.00 C ATOM 346 C TYR A 25 -0.315 1.543 -17.867 1.00 0.00 C ATOM 347 O TYR A 25 -0.886 0.729 -18.594 1.00 0.00 O ATOM 348 CB TYR A 25 0.084 3.500 -19.373 1.00 0.00 C ATOM 349 CG TYR A 25 -0.500 4.791 -19.898 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.502 5.943 -19.120 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.050 4.861 -21.172 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.035 7.125 -19.595 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.585 6.039 -21.656 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.576 7.168 -20.864 1.00 0.00 C ATOM 355 OH TYR A 25 -2.107 8.344 -21.341 1.00 0.00 O ATOM 0 H TYR A 25 0.848 4.369 -17.191 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.602 3.237 -18.066 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.159 3.625 -19.241 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.057 2.718 -20.119 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.079 5.913 -18.127 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.059 3.979 -21.795 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.029 8.011 -18.977 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.008 6.076 -22.649 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.445 8.205 -22.250 1.00 0.00 H new ATOM 365 N SER A 26 0.513 1.185 -16.891 1.00 0.00 N ATOM 366 CA SER A 26 0.807 -0.216 -16.614 1.00 0.00 C ATOM 367 C SER A 26 -0.236 -0.815 -15.675 1.00 0.00 C ATOM 368 O SER A 26 0.061 -1.718 -14.892 1.00 0.00 O ATOM 369 CB SER A 26 2.201 -0.355 -15.999 1.00 0.00 C ATOM 370 OG SER A 26 2.696 -1.674 -16.149 1.00 0.00 O ATOM 0 H SER A 26 0.992 1.846 -16.279 1.00 0.00 H new ATOM 0 HA SER A 26 0.777 -0.761 -17.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.884 0.349 -16.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.162 -0.096 -14.941 1.00 0.00 H new ATOM 0 HG SER A 26 2.041 -2.311 -15.794 1.00 0.00 H new ATOM 376 N HIS A 27 -1.461 -0.306 -15.760 1.00 0.00 N ATOM 377 CA HIS A 27 -2.550 -0.790 -14.920 1.00 0.00 C ATOM 378 C HIS A 27 -2.175 -0.708 -13.443 1.00 0.00 C ATOM 379 O HIS A 27 -2.287 -1.690 -12.708 1.00 0.00 O ATOM 380 CB HIS A 27 -2.906 -2.230 -15.289 1.00 0.00 C ATOM 381 CG HIS A 27 -4.242 -2.669 -14.772 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.697 -3.967 -14.867 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.223 -1.973 -14.151 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.900 -4.050 -14.328 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.242 -2.854 -13.886 1.00 0.00 N ATOM 0 H HIS A 27 -1.724 0.442 -16.402 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.418 -0.154 -15.092 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.894 -2.332 -16.374 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.138 -2.897 -14.898 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.207 -0.921 -13.909 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.502 -4.944 -14.260 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.121 -2.622 -13.423 1.00 0.00 H new ATOM 393 N CYS A 28 -1.727 0.467 -13.015 1.00 0.00 N ATOM 394 CA CYS A 28 -1.333 0.677 -11.628 1.00 0.00 C ATOM 395 C CYS A 28 -2.230 1.716 -10.959 1.00 0.00 C ATOM 396 O CYS A 28 -2.295 1.798 -9.732 1.00 0.00 O ATOM 397 CB CYS A 28 0.128 1.125 -11.552 1.00 0.00 C ATOM 398 SG CYS A 28 1.027 0.488 -10.102 1.00 0.00 S ATOM 0 H CYS A 28 -1.628 1.289 -13.610 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.444 -0.269 -11.098 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.643 0.802 -12.456 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.162 2.214 -11.538 1.00 0.00 H new ATOM 403 N PHE A 29 -2.919 2.507 -11.774 1.00 0.00 N ATOM 404 CA PHE A 29 -3.811 3.541 -11.263 1.00 0.00 C ATOM 405 C PHE A 29 -5.250 3.283 -11.700 1.00 0.00 C ATOM 406 O PHE A 29 -6.197 3.708 -11.040 1.00 0.00 O ATOM 407 CB PHE A 29 -3.359 4.920 -11.747 1.00 0.00 C ATOM 408 CG PHE A 29 -2.203 5.479 -10.967 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.020 4.767 -10.850 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.300 6.717 -10.352 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.045 5.279 -10.134 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.237 7.234 -9.635 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.064 6.514 -9.525 1.00 0.00 C ATOM 0 H PHE A 29 -2.877 2.452 -12.792 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.770 3.515 -10.174 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.080 4.854 -12.798 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.199 5.612 -11.683 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.929 3.801 -11.324 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.216 7.284 -10.434 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.962 4.714 -10.051 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.324 8.201 -9.161 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.767 6.916 -8.964 1.00 0.00 H new ATOM 423 N GLY A 30 -5.406 2.582 -12.820 1.00 0.00 N ATOM 424 CA GLY A 30 -6.731 2.279 -13.327 1.00 0.00 C ATOM 425 C GLY A 30 -7.172 3.245 -14.410 1.00 0.00 C ATOM 426 O GLY A 30 -8.364 3.373 -14.690 1.00 0.00 O ATOM 0 H GLY A 30 -4.638 2.219 -13.385 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.742 1.264 -13.724 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.447 2.308 -12.505 1.00 0.00 H new