USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 5 TYR OH : rot -86:sc= 2.22 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.275 X(o=-0.28,f=-0.33) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -140:sc= -2.51! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.728 1.419 1.805 1.00 0.00 N ATOM 59 CA TYR A 5 4.845 0.182 2.548 1.00 0.00 C ATOM 60 C TYR A 5 4.194 -0.987 1.821 1.00 0.00 C ATOM 61 O TYR A 5 3.708 -0.860 0.694 1.00 0.00 O ATOM 62 CB TYR A 5 4.263 0.333 3.965 1.00 0.00 C ATOM 63 CG TYR A 5 2.840 0.866 4.042 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.812 0.327 3.275 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.526 1.903 4.913 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.520 0.804 3.375 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.237 2.388 5.014 1.00 0.00 C ATOM 68 CZ TYR A 5 0.238 1.836 4.245 1.00 0.00 C ATOM 69 OH TYR A 5 -1.054 2.306 4.358 1.00 0.00 O ATOM 0 HA TYR A 5 5.909 -0.040 2.632 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.294 -0.640 4.456 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.912 0.998 4.535 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.028 -0.479 2.589 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.305 2.337 5.522 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.266 0.371 2.774 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.014 3.197 5.694 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.214 2.989 3.674 1.00 0.00 H new ATOM 79 N CYS A 6 4.208 -2.119 2.491 1.00 0.00 N ATOM 80 CA CYS A 6 3.647 -3.357 1.978 1.00 0.00 C ATOM 81 C CYS A 6 2.287 -3.623 2.620 1.00 0.00 C ATOM 82 O CYS A 6 2.079 -3.301 3.792 1.00 0.00 O ATOM 83 CB CYS A 6 4.616 -4.501 2.284 1.00 0.00 C ATOM 84 SG CYS A 6 4.107 -6.128 1.655 1.00 0.00 S ATOM 0 H CYS A 6 4.615 -2.210 3.422 1.00 0.00 H new ATOM 0 HA CYS A 6 3.504 -3.280 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.591 -4.254 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.744 -4.570 3.364 1.00 0.00 H new ATOM 89 N ARG A 7 1.366 -4.206 1.863 1.00 0.00 N ATOM 90 CA ARG A 7 0.041 -4.505 2.384 1.00 0.00 C ATOM 91 C ARG A 7 -0.535 -5.726 1.681 1.00 0.00 C ATOM 92 O ARG A 7 -0.542 -5.805 0.456 1.00 0.00 O ATOM 93 CB ARG A 7 -0.887 -3.297 2.222 1.00 0.00 C ATOM 94 CG ARG A 7 -2.229 -3.467 2.917 1.00 0.00 C ATOM 95 CD ARG A 7 -3.099 -2.222 2.796 1.00 0.00 C ATOM 96 NE ARG A 7 -2.587 -1.083 3.567 1.00 0.00 N ATOM 97 CZ ARG A 7 -2.541 -1.037 4.903 1.00 0.00 C ATOM 98 NH1 ARG A 7 -2.993 -2.056 5.628 1.00 0.00 N ATOM 99 NH2 ARG A 7 -2.064 0.040 5.516 1.00 0.00 N ATOM 0 H ARG A 7 1.512 -4.479 0.891 1.00 0.00 H new ATOM 0 HA ARG A 7 0.125 -4.726 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.391 -2.411 2.619 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.056 -3.119 1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.755 -4.319 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.065 -3.693 3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.173 -1.938 1.746 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.108 -2.457 3.134 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.244 -0.273 3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.378 -2.880 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.955 -2.014 6.646 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.732 0.834 4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.030 0.074 6.535 1.00 0.00 H new ATOM 113 N LYS A 8 -0.992 -6.687 2.468 1.00 0.00 N ATOM 114 CA LYS A 8 -1.549 -7.924 1.932 1.00 0.00 C ATOM 115 C LYS A 8 -2.939 -7.720 1.334 1.00 0.00 C ATOM 116 O LYS A 8 -3.741 -6.932 1.837 1.00 0.00 O ATOM 117 CB LYS A 8 -1.600 -8.998 3.023 1.00 0.00 C ATOM 118 CG LYS A 8 -2.420 -8.605 4.244 1.00 0.00 C ATOM 119 CD LYS A 8 -2.423 -9.707 5.291 1.00 0.00 C ATOM 120 CE LYS A 8 -3.070 -10.979 4.762 1.00 0.00 C ATOM 121 NZ LYS A 8 -3.047 -12.075 5.769 1.00 0.00 N ATOM 0 H LYS A 8 -0.989 -6.636 3.487 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.892 -8.252 1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.015 -9.912 2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.583 -9.227 3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.014 -7.691 4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.444 -8.387 3.941 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.399 -9.920 5.599 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.959 -9.367 6.177 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.101 -10.770 4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.549 -11.303 3.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.497 -12.923 5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.062 -12.293 6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.566 -11.776 6.619 1.00 0.00 H new ATOM 135 N GLY A 9 -3.213 -8.454 0.263 1.00 0.00 N ATOM 136 CA GLY A 9 -4.499 -8.376 -0.401 1.00 0.00 C ATOM 137 C GLY A 9 -4.605 -7.207 -1.355 1.00 0.00 C ATOM 138 O GLY A 9 -4.559 -7.384 -2.572 1.00 0.00 O ATOM 0 H GLY A 9 -2.558 -9.110 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.675 -9.302 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.285 -8.296 0.350 1.00 0.00 H new ATOM 142 N HIS A 10 -4.745 -6.020 -0.797 1.00 0.00 N ATOM 143 CA HIS A 10 -4.861 -4.787 -1.571 1.00 0.00 C ATOM 144 C HIS A 10 -4.488 -3.605 -0.699 1.00 0.00 C ATOM 145 O HIS A 10 -4.468 -3.719 0.524 1.00 0.00 O ATOM 146 CB HIS A 10 -6.287 -4.577 -2.106 1.00 0.00 C ATOM 147 CG HIS A 10 -6.638 -5.413 -3.297 1.00 0.00 C ATOM 148 ND1 HIS A 10 -5.922 -5.391 -4.477 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.648 -6.295 -3.491 1.00 0.00 C ATOM 150 CE1 HIS A 10 -6.476 -6.219 -5.342 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.524 -6.782 -4.770 1.00 0.00 N ATOM 0 H HIS A 10 -4.782 -5.877 0.212 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.185 -4.868 -2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.996 -4.792 -1.306 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.411 -3.526 -2.367 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.409 -6.565 -2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.130 -6.405 -6.348 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.141 -7.467 -5.206 1.00 0.00 H new ATOM 160 N CYS A 11 -4.198 -2.478 -1.331 1.00 0.00 N ATOM 161 CA CYS A 11 -3.829 -1.268 -0.609 1.00 0.00 C ATOM 162 C CYS A 11 -5.026 -0.719 0.170 1.00 0.00 C ATOM 163 O CYS A 11 -6.174 -1.089 -0.093 1.00 0.00 O ATOM 164 CB CYS A 11 -3.316 -0.207 -1.576 1.00 0.00 C ATOM 165 SG CYS A 11 -2.214 -0.847 -2.881 1.00 0.00 S ATOM 0 H CYS A 11 -4.211 -2.375 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.036 -1.522 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.169 0.282 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.783 0.556 -1.009 1.00 0.00 H new ATOM 170 N LYS A 12 -4.753 0.169 1.114 1.00 0.00 N ATOM 171 CA LYS A 12 -5.800 0.777 1.926 1.00 0.00 C ATOM 172 C LYS A 12 -6.533 1.837 1.112 1.00 0.00 C ATOM 173 O LYS A 12 -6.004 2.322 0.108 1.00 0.00 O ATOM 174 CB LYS A 12 -5.190 1.386 3.206 1.00 0.00 C ATOM 175 CG LYS A 12 -5.392 2.894 3.359 1.00 0.00 C ATOM 176 CD LYS A 12 -4.493 3.480 4.436 1.00 0.00 C ATOM 177 CE LYS A 12 -4.662 4.993 4.546 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.675 5.594 5.487 1.00 0.00 N ATOM 0 H LYS A 12 -3.810 0.487 1.339 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.518 0.013 2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.624 0.886 4.072 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.121 1.174 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.187 3.386 2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.434 3.098 3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.724 3.017 5.395 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.453 3.245 4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.546 5.444 3.561 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.673 5.222 4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.822 6.622 5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.802 5.182 6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.711 5.397 5.151 1.00 0.00 H new ATOM 192 N ARG A 13 -7.738 2.207 1.544 1.00 0.00 N ATOM 193 CA ARG A 13 -8.509 3.233 0.849 1.00 0.00 C ATOM 194 C ARG A 13 -7.900 4.603 1.131 1.00 0.00 C ATOM 195 O ARG A 13 -8.483 5.456 1.800 1.00 0.00 O ATOM 196 CB ARG A 13 -9.983 3.191 1.257 1.00 0.00 C ATOM 197 CG ARG A 13 -10.901 3.978 0.329 1.00 0.00 C ATOM 198 CD ARG A 13 -11.071 3.293 -1.023 1.00 0.00 C ATOM 199 NE ARG A 13 -9.831 3.263 -1.806 1.00 0.00 N ATOM 200 CZ ARG A 13 -9.706 2.655 -2.987 1.00 0.00 C ATOM 201 NH1 ARG A 13 -10.745 2.023 -3.529 1.00 0.00 N ATOM 202 NH2 ARG A 13 -8.538 2.677 -3.623 1.00 0.00 N ATOM 0 H ARG A 13 -8.197 1.814 2.366 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.467 3.039 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.313 2.153 1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.082 3.584 2.269 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.877 4.097 0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.495 4.978 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.421 2.273 -0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.843 3.811 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.013 3.737 -1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.641 2.002 -3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.645 1.559 -4.432 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.740 3.158 -3.208 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.440 2.213 -4.526 1.00 0.00 H new ATOM 216 N GLY A 14 -6.699 4.761 0.626 1.00 0.00 N ATOM 217 CA GLY A 14 -5.926 5.963 0.799 1.00 0.00 C ATOM 218 C GLY A 14 -4.544 5.780 0.213 1.00 0.00 C ATOM 219 O GLY A 14 -3.886 6.743 -0.174 1.00 0.00 O ATOM 0 H GLY A 14 -6.226 4.045 0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.427 6.800 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.851 6.207 1.859 1.00 0.00 H new ATOM 223 N ASP A 15 -4.110 4.526 0.134 1.00 0.00 N ATOM 224 CA ASP A 15 -2.811 4.210 -0.431 1.00 0.00 C ATOM 225 C ASP A 15 -2.891 4.266 -1.947 1.00 0.00 C ATOM 226 O ASP A 15 -3.977 4.236 -2.531 1.00 0.00 O ATOM 227 CB ASP A 15 -2.339 2.807 -0.037 1.00 0.00 C ATOM 228 CG ASP A 15 -2.321 2.536 1.454 1.00 0.00 C ATOM 229 OD1 ASP A 15 -2.093 3.474 2.237 1.00 0.00 O ATOM 230 OD2 ASP A 15 -2.498 1.362 1.846 1.00 0.00 O ATOM 0 H ASP A 15 -4.641 3.716 0.455 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.103 4.942 -0.042 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.986 2.073 -0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.335 2.653 -0.432 1.00 0.00 H new ATOM 235 N ARG A 16 -1.737 4.304 -2.573 1.00 0.00 N ATOM 236 CA ARG A 16 -1.639 4.316 -4.023 1.00 0.00 C ATOM 237 C ARG A 16 -0.760 3.160 -4.455 1.00 0.00 C ATOM 238 O ARG A 16 0.359 3.016 -3.967 1.00 0.00 O ATOM 239 CB ARG A 16 -1.066 5.638 -4.539 1.00 0.00 C ATOM 240 CG ARG A 16 -2.012 6.820 -4.394 1.00 0.00 C ATOM 241 CD ARG A 16 -1.441 8.071 -5.046 1.00 0.00 C ATOM 242 NE ARG A 16 -1.187 7.889 -6.481 1.00 0.00 N ATOM 243 CZ ARG A 16 -2.142 7.780 -7.413 1.00 0.00 C ATOM 244 NH1 ARG A 16 -3.426 7.888 -7.081 1.00 0.00 N ATOM 245 NH2 ARG A 16 -1.808 7.575 -8.684 1.00 0.00 N ATOM 0 H ARG A 16 -0.836 4.328 -2.095 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.638 4.212 -4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.143 5.856 -4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.803 5.523 -5.591 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.973 6.577 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.198 7.011 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.135 8.900 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.511 8.345 -4.547 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.216 7.842 -6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.689 8.055 -6.110 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.147 7.804 -7.798 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.825 7.501 -8.948 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.534 7.492 -9.395 1.00 0.00 H new ATOM 259 N VAL A 17 -1.279 2.322 -5.334 1.00 0.00 N ATOM 260 CA VAL A 17 -0.547 1.150 -5.794 1.00 0.00 C ATOM 261 C VAL A 17 0.732 1.529 -6.531 1.00 0.00 C ATOM 262 O VAL A 17 0.745 2.436 -7.366 1.00 0.00 O ATOM 263 CB VAL A 17 -1.413 0.263 -6.718 1.00 0.00 C ATOM 264 CG1 VAL A 17 -0.754 -1.090 -6.950 1.00 0.00 C ATOM 265 CG2 VAL A 17 -2.813 0.091 -6.147 1.00 0.00 C ATOM 0 H VAL A 17 -2.206 2.429 -5.746 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.285 0.588 -4.897 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.499 0.765 -7.681 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.384 -1.694 -7.603 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.220 -0.945 -7.418 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.626 -1.601 -5.996 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.404 -0.537 -6.814 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.751 -0.380 -5.166 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.289 1.067 -6.051 1.00 0.00 H new ATOM 275 N ARG A 18 1.797 0.814 -6.212 1.00 0.00 N ATOM 276 CA ARG A 18 3.094 1.028 -6.826 1.00 0.00 C ATOM 277 C ARG A 18 3.523 -0.227 -7.562 1.00 0.00 C ATOM 278 O ARG A 18 4.087 -0.164 -8.652 1.00 0.00 O ATOM 279 CB ARG A 18 4.135 1.390 -5.771 1.00 0.00 C ATOM 280 CG ARG A 18 3.982 2.791 -5.213 1.00 0.00 C ATOM 281 CD ARG A 18 4.465 3.848 -6.197 1.00 0.00 C ATOM 282 NE ARG A 18 5.862 3.637 -6.604 1.00 0.00 N ATOM 283 CZ ARG A 18 6.919 3.736 -5.785 1.00 0.00 C ATOM 284 NH1 ARG A 18 6.760 4.096 -4.515 1.00 0.00 N ATOM 285 NH2 ARG A 18 8.140 3.485 -6.245 1.00 0.00 N ATOM 0 H ARG A 18 1.786 0.067 -5.518 1.00 0.00 H new ATOM 0 HA ARG A 18 3.014 1.855 -7.532 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.072 0.674 -4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.129 1.289 -6.206 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.935 2.973 -4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.545 2.875 -4.284 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.826 3.837 -7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.366 4.835 -5.744 1.00 0.00 H new ATOM 0 HE ARG A 18 6.040 3.398 -7.580 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.827 4.300 -4.156 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.571 4.168 -3.900 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.273 3.217 -7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.945 3.560 -5.623 1.00 0.00 H new ATOM 299 N GLY A 19 3.245 -1.367 -6.950 1.00 0.00 N ATOM 300 CA GLY A 19 3.597 -2.638 -7.546 1.00 0.00 C ATOM 301 C GLY A 19 3.299 -3.798 -6.622 1.00 0.00 C ATOM 302 O GLY A 19 2.443 -3.693 -5.746 1.00 0.00 O ATOM 0 H GLY A 19 2.779 -1.435 -6.045 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.047 -2.766 -8.478 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.657 -2.639 -7.799 1.00 0.00 H new ATOM 306 N THR A 20 4.009 -4.896 -6.809 1.00 0.00 N ATOM 307 CA THR A 20 3.830 -6.079 -5.984 1.00 0.00 C ATOM 308 C THR A 20 4.833 -6.097 -4.836 1.00 0.00 C ATOM 309 O THR A 20 5.937 -5.570 -4.963 1.00 0.00 O ATOM 310 CB THR A 20 3.983 -7.360 -6.819 1.00 0.00 C ATOM 311 OG1 THR A 20 5.121 -7.240 -7.682 1.00 0.00 O ATOM 312 CG2 THR A 20 2.735 -7.626 -7.647 1.00 0.00 C ATOM 0 H THR A 20 4.722 -4.994 -7.532 1.00 0.00 H new ATOM 0 HA THR A 20 2.821 -6.043 -5.574 1.00 0.00 H new ATOM 0 HB THR A 20 4.125 -8.199 -6.138 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.217 -8.059 -8.212 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.871 -8.538 -8.228 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.877 -7.742 -6.985 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.561 -6.788 -8.323 1.00 0.00 H new ATOM 320 N CYS A 21 4.451 -6.703 -3.722 1.00 0.00 N ATOM 321 CA CYS A 21 5.329 -6.788 -2.564 1.00 0.00 C ATOM 322 C CYS A 21 5.802 -8.218 -2.372 1.00 0.00 C ATOM 323 O CYS A 21 6.994 -8.482 -2.225 1.00 0.00 O ATOM 324 CB CYS A 21 4.591 -6.308 -1.319 1.00 0.00 C ATOM 325 SG CYS A 21 5.498 -6.543 0.239 1.00 0.00 S ATOM 0 H CYS A 21 3.540 -7.143 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 21 6.198 -6.151 -2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.363 -5.248 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.639 -6.834 -1.252 1.00 0.00 H new ATOM 330 N GLY A 22 4.855 -9.139 -2.389 1.00 0.00 N ATOM 331 CA GLY A 22 5.179 -10.537 -2.225 1.00 0.00 C ATOM 332 C GLY A 22 3.980 -11.421 -2.462 1.00 0.00 C ATOM 333 O GLY A 22 3.038 -11.017 -3.149 1.00 0.00 O ATOM 0 H GLY A 22 3.862 -8.942 -2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.974 -10.810 -2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.562 -10.706 -1.219 1.00 0.00 H new ATOM 337 N ILE A 23 4.010 -12.619 -1.893 1.00 0.00 N ATOM 338 CA ILE A 23 2.916 -13.571 -2.043 1.00 0.00 C ATOM 339 C ILE A 23 1.613 -13.025 -1.469 1.00 0.00 C ATOM 340 O ILE A 23 1.359 -13.111 -0.271 1.00 0.00 O ATOM 341 CB ILE A 23 3.249 -14.929 -1.387 1.00 0.00 C ATOM 342 CG1 ILE A 23 3.853 -14.729 0.009 1.00 0.00 C ATOM 343 CG2 ILE A 23 4.200 -15.717 -2.276 1.00 0.00 C ATOM 344 CD1 ILE A 23 4.097 -16.023 0.755 1.00 0.00 C ATOM 0 H ILE A 23 4.784 -12.956 -1.321 1.00 0.00 H new ATOM 0 HA ILE A 23 2.784 -13.727 -3.114 1.00 0.00 H new ATOM 0 HB ILE A 23 2.325 -15.495 -1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.796 -14.191 -0.086 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.185 -14.100 0.598 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.430 -16.673 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.732 -15.892 -3.245 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.121 -15.151 -2.415 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.525 -15.804 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.153 -16.553 0.882 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.789 -16.645 0.188 1.00 0.00 H new ATOM 356 N ARG A 24 0.802 -12.457 -2.359 1.00 0.00 N ATOM 357 CA ARG A 24 -0.489 -11.868 -2.009 1.00 0.00 C ATOM 358 C ARG A 24 -0.303 -10.549 -1.245 1.00 0.00 C ATOM 359 O ARG A 24 -1.151 -10.157 -0.442 1.00 0.00 O ATOM 360 CB ARG A 24 -1.336 -12.862 -1.195 1.00 0.00 C ATOM 361 CG ARG A 24 -2.816 -12.516 -1.127 1.00 0.00 C ATOM 362 CD ARG A 24 -3.460 -12.533 -2.506 1.00 0.00 C ATOM 363 NE ARG A 24 -4.915 -12.362 -2.443 1.00 0.00 N ATOM 364 CZ ARG A 24 -5.763 -13.281 -1.963 1.00 0.00 C ATOM 365 NH1 ARG A 24 -5.311 -14.459 -1.540 1.00 0.00 N ATOM 366 NH2 ARG A 24 -7.068 -13.025 -1.921 1.00 0.00 N ATOM 0 H ARG A 24 1.024 -12.392 -3.352 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.022 -11.645 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.227 -13.855 -1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.940 -12.913 -0.181 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.327 -13.227 -0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.939 -11.530 -0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.029 -11.739 -3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.228 -13.476 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.307 -11.486 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.313 -14.667 -1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.962 -15.154 -1.176 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.423 -12.129 -2.254 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.714 -13.725 -1.555 1.00 0.00 H new ATOM 380 N PHE A 25 0.794 -9.849 -1.528 1.00 0.00 N ATOM 381 CA PHE A 25 1.070 -8.561 -0.900 1.00 0.00 C ATOM 382 C PHE A 25 1.384 -7.541 -1.977 1.00 0.00 C ATOM 383 O PHE A 25 2.076 -7.851 -2.949 1.00 0.00 O ATOM 384 CB PHE A 25 2.252 -8.622 0.075 1.00 0.00 C ATOM 385 CG PHE A 25 1.991 -9.361 1.362 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.671 -10.705 1.366 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.088 -8.700 2.576 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.446 -11.379 2.551 1.00 0.00 C ATOM 389 CE2 PHE A 25 1.867 -9.367 3.766 1.00 0.00 C ATOM 390 CZ PHE A 25 1.545 -10.709 3.754 1.00 0.00 C ATOM 0 H PHE A 25 1.507 -10.154 -2.190 1.00 0.00 H new ATOM 0 HA PHE A 25 0.183 -8.280 -0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.094 -9.094 -0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.555 -7.603 0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.596 -11.237 0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.340 -7.650 2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.193 -12.429 2.536 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.946 -8.839 4.705 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.371 -11.233 4.682 1.00 0.00 H new ATOM 400 N LEU A 26 0.885 -6.336 -1.805 1.00 0.00 N ATOM 401 CA LEU A 26 1.116 -5.273 -2.763 1.00 0.00 C ATOM 402 C LEU A 26 1.932 -4.149 -2.157 1.00 0.00 C ATOM 403 O LEU A 26 1.878 -3.889 -0.953 1.00 0.00 O ATOM 404 CB LEU A 26 -0.205 -4.720 -3.293 1.00 0.00 C ATOM 405 CG LEU A 26 -0.941 -5.643 -4.259 1.00 0.00 C ATOM 406 CD1 LEU A 26 -2.367 -5.166 -4.484 1.00 0.00 C ATOM 407 CD2 LEU A 26 -0.204 -5.726 -5.585 1.00 0.00 C ATOM 0 H LEU A 26 0.313 -6.065 -1.005 1.00 0.00 H new ATOM 0 HA LEU A 26 1.680 -5.703 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.859 -4.506 -2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.011 -3.772 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.975 -6.637 -3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.871 -5.840 -5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.901 -5.155 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.352 -4.160 -4.903 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.744 -6.389 -6.261 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.138 -4.732 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.800 -6.117 -5.419 1.00 0.00 H new ATOM 419 N TYR A 27 2.663 -3.483 -3.020 1.00 0.00 N ATOM 420 CA TYR A 27 3.487 -2.351 -2.639 1.00 0.00 C ATOM 421 C TYR A 27 2.706 -1.082 -2.948 1.00 0.00 C ATOM 422 O TYR A 27 2.347 -0.839 -4.106 1.00 0.00 O ATOM 423 CB TYR A 27 4.813 -2.390 -3.408 1.00 0.00 C ATOM 424 CG TYR A 27 5.733 -1.213 -3.154 1.00 0.00 C ATOM 425 CD1 TYR A 27 5.909 -0.691 -1.877 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.429 -0.628 -4.202 1.00 0.00 C ATOM 427 CE1 TYR A 27 6.753 0.383 -1.657 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.272 0.444 -3.990 1.00 0.00 C ATOM 429 CZ TYR A 27 7.432 0.947 -2.718 1.00 0.00 C ATOM 430 OH TYR A 27 8.272 2.019 -2.506 1.00 0.00 O ATOM 0 H TYR A 27 2.706 -3.710 -4.014 1.00 0.00 H new ATOM 0 HA TYR A 27 3.725 -2.382 -1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.340 -3.308 -3.147 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.596 -2.439 -4.475 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.379 -1.130 -1.045 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.309 -1.019 -5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.880 0.778 -0.660 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.804 0.887 -4.819 1.00 0.00 H new ATOM 0 HH TYR A 27 8.672 2.294 -3.357 1.00 0.00 H new ATOM 440 N CYS A 28 2.404 -0.302 -1.918 1.00 0.00 N ATOM 441 CA CYS A 28 1.618 0.909 -2.100 1.00 0.00 C ATOM 442 C CYS A 28 2.161 2.064 -1.268 1.00 0.00 C ATOM 443 O CYS A 28 2.894 1.865 -0.297 1.00 0.00 O ATOM 444 CB CYS A 28 0.158 0.657 -1.705 1.00 0.00 C ATOM 445 SG CYS A 28 -0.419 -1.056 -1.954 1.00 0.00 S ATOM 0 H CYS A 28 2.689 -0.485 -0.956 1.00 0.00 H new ATOM 0 HA CYS A 28 1.681 1.180 -3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.030 0.919 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.480 1.327 -2.281 1.00 0.00 H new ATOM 450 N CYS A 29 1.777 3.271 -1.653 1.00 0.00 N ATOM 451 CA CYS A 29 2.194 4.481 -0.951 1.00 0.00 C ATOM 452 C CYS A 29 0.971 5.298 -0.544 1.00 0.00 C ATOM 453 O CYS A 29 0.260 5.831 -1.397 1.00 0.00 O ATOM 454 CB CYS A 29 3.104 5.333 -1.834 1.00 0.00 C ATOM 455 SG CYS A 29 4.538 4.440 -2.506 1.00 0.00 S ATOM 0 H CYS A 29 1.171 3.442 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 29 2.747 4.184 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.518 5.732 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.459 6.185 -1.255 1.00 0.00 H new ATOM 0 HG CYS A 29 5.583 5.212 -2.475 1.00 0.00 H new