USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 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 -50:sc= 1.46 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.0397 (180deg=-0.286) USER MOD Single : A 10 HIS : no HE2:sc= 0.899 K(o=0.9,f=-5.4!) USER MOD Single : A 12 LYS NZ :NH3+ 163:sc=-0.00612 (180deg=-0.171) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -1.82! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.938 1.520 1.809 1.00 0.00 N ATOM 59 CA TYR A 5 5.012 0.282 2.566 1.00 0.00 C ATOM 60 C TYR A 5 4.267 -0.852 1.867 1.00 0.00 C ATOM 61 O TYR A 5 3.368 -0.627 1.056 1.00 0.00 O ATOM 62 CB TYR A 5 4.464 0.478 3.994 1.00 0.00 C ATOM 63 CG TYR A 5 3.122 1.191 4.084 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.089 0.914 3.198 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.890 2.137 5.077 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.872 1.551 3.296 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.672 2.783 5.178 1.00 0.00 C ATOM 68 CZ TYR A 5 0.666 2.485 4.285 1.00 0.00 C ATOM 69 OH TYR A 5 -0.558 3.109 4.391 1.00 0.00 O ATOM 0 HA TYR A 5 6.064 0.004 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.370 -0.500 4.467 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.196 1.042 4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.243 0.185 2.417 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.675 2.371 5.781 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.081 1.318 2.598 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.510 3.518 5.953 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.823 3.461 3.516 1.00 0.00 H new ATOM 79 N CYS A 6 4.648 -2.067 2.198 1.00 0.00 N ATOM 80 CA CYS A 6 4.023 -3.250 1.634 1.00 0.00 C ATOM 81 C CYS A 6 2.739 -3.567 2.395 1.00 0.00 C ATOM 82 O CYS A 6 2.623 -3.244 3.580 1.00 0.00 O ATOM 83 CB CYS A 6 4.978 -4.440 1.690 1.00 0.00 C ATOM 84 SG CYS A 6 4.324 -5.934 0.887 1.00 0.00 S ATOM 0 H CYS A 6 5.396 -2.265 2.862 1.00 0.00 H new ATOM 0 HA CYS A 6 3.781 -3.055 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.919 -4.163 1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.203 -4.666 2.732 1.00 0.00 H new ATOM 89 N ARG A 7 1.771 -4.181 1.726 1.00 0.00 N ATOM 90 CA ARG A 7 0.510 -4.508 2.369 1.00 0.00 C ATOM 91 C ARG A 7 -0.127 -5.735 1.729 1.00 0.00 C ATOM 92 O ARG A 7 -0.331 -5.785 0.518 1.00 0.00 O ATOM 93 CB ARG A 7 -0.431 -3.302 2.302 1.00 0.00 C ATOM 94 CG ARG A 7 -1.767 -3.510 2.996 1.00 0.00 C ATOM 95 CD ARG A 7 -2.474 -2.183 3.223 1.00 0.00 C ATOM 96 NE ARG A 7 -1.921 -1.455 4.368 1.00 0.00 N ATOM 97 CZ ARG A 7 -1.822 -0.125 4.430 1.00 0.00 C ATOM 98 NH1 ARG A 7 -2.123 0.617 3.373 1.00 0.00 N ATOM 99 NH2 ARG A 7 -1.390 0.459 5.542 1.00 0.00 N ATOM 0 H ARG A 7 1.836 -4.460 0.747 1.00 0.00 H new ATOM 0 HA ARG A 7 0.700 -4.747 3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.067 -2.442 2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.613 -3.056 1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.397 -4.163 2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.611 -4.011 3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.388 -1.568 2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.537 -2.362 3.386 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.592 -1.997 5.167 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.431 0.172 2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.046 1.633 3.424 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.133 -0.109 6.350 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.315 1.475 5.588 1.00 0.00 H new ATOM 113 N LYS A 8 -0.431 -6.724 2.554 1.00 0.00 N ATOM 114 CA LYS A 8 -1.038 -7.959 2.082 1.00 0.00 C ATOM 115 C LYS A 8 -2.524 -7.777 1.789 1.00 0.00 C ATOM 116 O LYS A 8 -3.262 -7.187 2.581 1.00 0.00 O ATOM 117 CB LYS A 8 -0.838 -9.080 3.108 1.00 0.00 C ATOM 118 CG LYS A 8 -1.231 -8.696 4.528 1.00 0.00 C ATOM 119 CD LYS A 8 -1.012 -9.845 5.502 1.00 0.00 C ATOM 120 CE LYS A 8 -1.995 -10.982 5.262 1.00 0.00 C ATOM 121 NZ LYS A 8 -3.401 -10.567 5.527 1.00 0.00 N ATOM 0 H LYS A 8 -0.266 -6.695 3.560 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.543 -8.234 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.423 -9.947 2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.209 -9.383 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.647 -7.832 4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.279 -8.397 4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.007 -10.218 5.401 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.119 -9.481 6.524 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.906 -11.327 4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.738 -11.825 5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.004 -11.411 5.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.443 -10.031 6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.739 -9.968 4.747 1.00 0.00 H new ATOM 135 N GLY A 9 -2.955 -8.303 0.653 1.00 0.00 N ATOM 136 CA GLY A 9 -4.345 -8.214 0.263 1.00 0.00 C ATOM 137 C GLY A 9 -4.609 -7.121 -0.747 1.00 0.00 C ATOM 138 O GLY A 9 -5.016 -7.402 -1.873 1.00 0.00 O ATOM 0 H GLY A 9 -2.359 -8.795 -0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.661 -9.170 -0.154 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.954 -8.036 1.149 1.00 0.00 H new ATOM 142 N HIS A 10 -4.384 -5.882 -0.338 1.00 0.00 N ATOM 143 CA HIS A 10 -4.598 -4.716 -1.199 1.00 0.00 C ATOM 144 C HIS A 10 -4.272 -3.433 -0.449 1.00 0.00 C ATOM 145 O HIS A 10 -4.184 -3.436 0.779 1.00 0.00 O ATOM 146 CB HIS A 10 -6.050 -4.654 -1.712 1.00 0.00 C ATOM 147 CG HIS A 10 -7.095 -4.637 -0.631 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.271 -3.584 0.246 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.021 -5.565 -0.288 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.257 -3.865 1.078 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.727 -5.060 0.775 1.00 0.00 N ATOM 0 H HIS A 10 -4.049 -5.651 0.597 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.931 -4.816 -2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.167 -3.761 -2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.230 -5.512 -2.360 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -6.724 -2.723 0.250 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.175 -6.523 -0.762 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.617 -3.226 1.871 1.00 0.00 H new ATOM 160 N CYS A 11 -4.114 -2.341 -1.187 1.00 0.00 N ATOM 161 CA CYS A 11 -3.817 -1.043 -0.588 1.00 0.00 C ATOM 162 C CYS A 11 -4.968 -0.576 0.296 1.00 0.00 C ATOM 163 O CYS A 11 -6.071 -1.133 0.260 1.00 0.00 O ATOM 164 CB CYS A 11 -3.572 0.013 -1.671 1.00 0.00 C ATOM 165 SG CYS A 11 -2.262 -0.414 -2.863 1.00 0.00 S ATOM 0 H CYS A 11 -4.187 -2.327 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.918 -1.163 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.501 0.178 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.313 0.956 -1.189 1.00 0.00 H new ATOM 170 N LYS A 12 -4.711 0.469 1.057 1.00 0.00 N ATOM 171 CA LYS A 12 -5.714 1.058 1.924 1.00 0.00 C ATOM 172 C LYS A 12 -6.563 2.010 1.096 1.00 0.00 C ATOM 173 O LYS A 12 -6.049 2.637 0.174 1.00 0.00 O ATOM 174 CB LYS A 12 -5.021 1.787 3.085 1.00 0.00 C ATOM 175 CG LYS A 12 -5.900 2.739 3.883 1.00 0.00 C ATOM 176 CD LYS A 12 -6.989 2.020 4.659 1.00 0.00 C ATOM 177 CE LYS A 12 -7.605 2.941 5.702 1.00 0.00 C ATOM 178 NZ LYS A 12 -7.962 4.271 5.131 1.00 0.00 N ATOM 0 H LYS A 12 -3.804 0.933 1.093 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.360 0.290 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.613 1.041 3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.177 2.349 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.279 3.305 4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.358 3.459 3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.761 1.671 3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.573 1.138 5.146 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.498 2.473 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.904 3.076 6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.624 4.756 5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.101 4.845 5.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.410 4.141 4.201 1.00 0.00 H new ATOM 192 N ARG A 13 -7.855 2.102 1.399 1.00 0.00 N ATOM 193 CA ARG A 13 -8.744 2.985 0.651 1.00 0.00 C ATOM 194 C ARG A 13 -8.298 4.431 0.830 1.00 0.00 C ATOM 195 O ARG A 13 -8.673 5.098 1.800 1.00 0.00 O ATOM 196 CB ARG A 13 -10.195 2.819 1.107 1.00 0.00 C ATOM 197 CG ARG A 13 -11.208 3.414 0.139 1.00 0.00 C ATOM 198 CD ARG A 13 -12.626 3.343 0.688 1.00 0.00 C ATOM 199 NE ARG A 13 -12.859 4.328 1.749 1.00 0.00 N ATOM 200 CZ ARG A 13 -14.002 4.434 2.431 1.00 0.00 C ATOM 201 NH1 ARG A 13 -15.003 3.591 2.196 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.141 5.380 3.357 1.00 0.00 N ATOM 0 H ARG A 13 -8.306 1.581 2.151 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.691 2.717 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.408 1.758 1.236 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.317 3.290 2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.949 4.453 -0.065 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.159 2.881 -0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.336 3.509 -0.122 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.814 2.342 1.076 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.102 4.971 1.980 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.899 2.860 1.492 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.874 3.676 2.719 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.374 6.025 3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.015 5.460 3.877 1.00 0.00 H new ATOM 216 N GLY A 14 -7.460 4.880 -0.089 1.00 0.00 N ATOM 217 CA GLY A 14 -6.916 6.216 -0.034 1.00 0.00 C ATOM 218 C GLY A 14 -5.471 6.231 -0.485 1.00 0.00 C ATOM 219 O GLY A 14 -4.971 7.253 -0.957 1.00 0.00 O ATOM 0 H GLY A 14 -7.143 4.329 -0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.505 6.879 -0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.987 6.600 0.984 1.00 0.00 H new ATOM 223 N ASP A 15 -4.809 5.084 -0.330 1.00 0.00 N ATOM 224 CA ASP A 15 -3.409 4.923 -0.710 1.00 0.00 C ATOM 225 C ASP A 15 -3.274 4.788 -2.223 1.00 0.00 C ATOM 226 O ASP A 15 -4.259 4.853 -2.958 1.00 0.00 O ATOM 227 CB ASP A 15 -2.813 3.673 -0.040 1.00 0.00 C ATOM 228 CG ASP A 15 -2.662 3.797 1.467 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.582 4.319 2.126 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.636 3.321 2.003 1.00 0.00 O ATOM 0 H ASP A 15 -5.230 4.242 0.063 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.868 5.809 -0.378 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.448 2.815 -0.263 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.836 3.469 -0.478 1.00 0.00 H new ATOM 235 N ARG A 16 -2.050 4.569 -2.676 1.00 0.00 N ATOM 236 CA ARG A 16 -1.777 4.395 -4.096 1.00 0.00 C ATOM 237 C ARG A 16 -0.878 3.184 -4.304 1.00 0.00 C ATOM 238 O ARG A 16 0.130 3.025 -3.616 1.00 0.00 O ATOM 239 CB ARG A 16 -1.122 5.650 -4.693 1.00 0.00 C ATOM 240 CG ARG A 16 0.205 6.018 -4.047 1.00 0.00 C ATOM 241 CD ARG A 16 0.847 7.231 -4.710 1.00 0.00 C ATOM 242 NE ARG A 16 2.056 7.659 -4.000 1.00 0.00 N ATOM 243 CZ ARG A 16 2.051 8.147 -2.756 1.00 0.00 C ATOM 244 NH1 ARG A 16 0.900 8.389 -2.148 1.00 0.00 N ATOM 245 NH2 ARG A 16 3.193 8.415 -2.133 1.00 0.00 N ATOM 0 H ARG A 16 -1.225 4.507 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.725 4.234 -4.610 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.965 5.493 -5.760 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.809 6.490 -4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.048 6.225 -2.988 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.886 5.169 -4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.097 6.991 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.131 8.052 -4.738 1.00 0.00 H new ATOM 0 HE ARG A 16 2.951 7.580 -4.483 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.020 8.203 -2.629 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.893 8.761 -1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.082 8.249 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.181 8.787 -1.183 1.00 0.00 H new ATOM 259 N VAL A 17 -1.252 2.328 -5.239 1.00 0.00 N ATOM 260 CA VAL A 17 -0.478 1.129 -5.522 1.00 0.00 C ATOM 261 C VAL A 17 0.761 1.459 -6.347 1.00 0.00 C ATOM 262 O VAL A 17 0.727 2.307 -7.245 1.00 0.00 O ATOM 263 CB VAL A 17 -1.330 0.054 -6.240 1.00 0.00 C ATOM 264 CG1 VAL A 17 -1.909 0.588 -7.543 1.00 0.00 C ATOM 265 CG2 VAL A 17 -0.524 -1.214 -6.490 1.00 0.00 C ATOM 0 H VAL A 17 -2.086 2.440 -5.815 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.159 0.720 -4.564 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.160 -0.198 -5.580 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.502 -0.190 -8.024 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.543 1.450 -7.333 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.097 0.887 -8.206 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.150 -1.949 -6.995 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.338 -0.980 -7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.182 -1.621 -5.539 1.00 0.00 H new ATOM 275 N ARG A 18 1.854 0.794 -6.024 1.00 0.00 N ATOM 276 CA ARG A 18 3.117 0.996 -6.715 1.00 0.00 C ATOM 277 C ARG A 18 3.596 -0.298 -7.347 1.00 0.00 C ATOM 278 O ARG A 18 4.153 -0.294 -8.442 1.00 0.00 O ATOM 279 CB ARG A 18 4.181 1.543 -5.762 1.00 0.00 C ATOM 280 CG ARG A 18 3.944 2.983 -5.331 1.00 0.00 C ATOM 281 CD ARG A 18 4.103 3.956 -6.492 1.00 0.00 C ATOM 282 NE ARG A 18 3.001 3.864 -7.452 1.00 0.00 N ATOM 283 CZ ARG A 18 2.970 4.499 -8.621 1.00 0.00 C ATOM 284 NH1 ARG A 18 3.997 5.250 -9.002 1.00 0.00 N ATOM 285 NH2 ARG A 18 1.912 4.369 -9.413 1.00 0.00 N ATOM 0 H ARG A 18 1.893 0.100 -5.278 1.00 0.00 H new ATOM 0 HA ARG A 18 2.952 1.730 -7.504 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.219 0.911 -4.875 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.156 1.475 -6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.942 3.077 -4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.645 3.245 -4.539 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.160 4.973 -6.105 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.045 3.756 -7.004 1.00 0.00 H new ATOM 0 HE ARG A 18 2.205 3.275 -7.209 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.814 5.342 -8.398 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.969 5.735 -9.899 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.128 3.784 -9.124 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.884 4.854 -10.310 1.00 0.00 H new ATOM 299 N GLY A 19 3.374 -1.399 -6.652 1.00 0.00 N ATOM 300 CA GLY A 19 3.790 -2.690 -7.167 1.00 0.00 C ATOM 301 C GLY A 19 3.335 -3.835 -6.293 1.00 0.00 C ATOM 302 O GLY A 19 2.303 -3.746 -5.632 1.00 0.00 O ATOM 0 H GLY A 19 2.914 -1.426 -5.742 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.390 -2.823 -8.172 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.877 -2.711 -7.251 1.00 0.00 H new ATOM 306 N THR A 20 4.111 -4.904 -6.283 1.00 0.00 N ATOM 307 CA THR A 20 3.801 -6.080 -5.484 1.00 0.00 C ATOM 308 C THR A 20 5.047 -6.578 -4.764 1.00 0.00 C ATOM 309 O THR A 20 6.158 -6.423 -5.264 1.00 0.00 O ATOM 310 CB THR A 20 3.229 -7.215 -6.352 1.00 0.00 C ATOM 311 OG1 THR A 20 3.988 -7.329 -7.564 1.00 0.00 O ATOM 312 CG2 THR A 20 1.763 -6.973 -6.682 1.00 0.00 C ATOM 0 H THR A 20 4.971 -4.983 -6.826 1.00 0.00 H new ATOM 0 HA THR A 20 3.048 -5.787 -4.753 1.00 0.00 H new ATOM 0 HB THR A 20 3.300 -8.144 -5.786 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.622 -8.054 -8.113 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.388 -7.792 -7.296 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.186 -6.918 -5.759 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.663 -6.035 -7.228 1.00 0.00 H new ATOM 320 N CYS A 21 4.861 -7.159 -3.590 1.00 0.00 N ATOM 321 CA CYS A 21 5.986 -7.661 -2.812 1.00 0.00 C ATOM 322 C CYS A 21 6.128 -9.167 -2.966 1.00 0.00 C ATOM 323 O CYS A 21 7.216 -9.679 -3.217 1.00 0.00 O ATOM 324 CB CYS A 21 5.797 -7.330 -1.337 1.00 0.00 C ATOM 325 SG CYS A 21 4.947 -5.753 -1.032 1.00 0.00 S ATOM 0 H CYS A 21 3.948 -7.295 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 21 6.889 -7.179 -3.186 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.230 -8.133 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.774 -7.303 -0.854 1.00 0.00 H new ATOM 330 N GLY A 22 5.020 -9.872 -2.797 1.00 0.00 N ATOM 331 CA GLY A 22 5.041 -11.313 -2.905 1.00 0.00 C ATOM 332 C GLY A 22 3.656 -11.910 -2.970 1.00 0.00 C ATOM 333 O GLY A 22 2.741 -11.310 -3.538 1.00 0.00 O ATOM 0 H GLY A 22 4.106 -9.470 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.598 -11.599 -3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.573 -11.730 -2.050 1.00 0.00 H new ATOM 337 N ILE A 23 3.524 -13.097 -2.390 1.00 0.00 N ATOM 338 CA ILE A 23 2.267 -13.850 -2.364 1.00 0.00 C ATOM 339 C ILE A 23 1.089 -13.045 -1.809 1.00 0.00 C ATOM 340 O ILE A 23 0.784 -13.092 -0.619 1.00 0.00 O ATOM 341 CB ILE A 23 2.420 -15.161 -1.560 1.00 0.00 C ATOM 342 CG1 ILE A 23 3.136 -14.905 -0.229 1.00 0.00 C ATOM 343 CG2 ILE A 23 3.174 -16.197 -2.383 1.00 0.00 C ATOM 344 CD1 ILE A 23 3.234 -16.131 0.655 1.00 0.00 C ATOM 0 H ILE A 23 4.293 -13.573 -1.918 1.00 0.00 H new ATOM 0 HA ILE A 23 2.042 -14.080 -3.405 1.00 0.00 H new ATOM 0 HB ILE A 23 1.425 -15.547 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.140 -14.533 -0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.609 -14.119 0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.276 -17.116 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.623 -16.404 -3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.164 -15.814 -2.632 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.752 -15.873 1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.232 -16.491 0.890 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.788 -16.912 0.134 1.00 0.00 H new ATOM 356 N ARG A 24 0.430 -12.326 -2.711 1.00 0.00 N ATOM 357 CA ARG A 24 -0.735 -11.502 -2.399 1.00 0.00 C ATOM 358 C ARG A 24 -0.367 -10.264 -1.572 1.00 0.00 C ATOM 359 O ARG A 24 -1.196 -9.728 -0.836 1.00 0.00 O ATOM 360 CB ARG A 24 -1.820 -12.331 -1.696 1.00 0.00 C ATOM 361 CG ARG A 24 -3.210 -11.715 -1.763 1.00 0.00 C ATOM 362 CD ARG A 24 -4.267 -12.668 -1.230 1.00 0.00 C ATOM 363 NE ARG A 24 -5.625 -12.124 -1.355 1.00 0.00 N ATOM 364 CZ ARG A 24 -6.247 -11.894 -2.519 1.00 0.00 C ATOM 365 NH1 ARG A 24 -5.646 -12.178 -3.671 1.00 0.00 N ATOM 366 NH2 ARG A 24 -7.476 -11.390 -2.526 1.00 0.00 N ATOM 0 H ARG A 24 0.694 -12.298 -3.696 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.136 -11.143 -3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.852 -13.324 -2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.542 -12.462 -0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.228 -10.790 -1.186 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.443 -11.451 -2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.206 -13.613 -1.770 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.061 -12.886 -0.182 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.130 -11.906 -0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.706 -12.573 -3.672 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.125 -12.000 -4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.945 -11.178 -1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.950 -11.215 -3.412 1.00 0.00 H new ATOM 380 N PHE A 25 0.853 -9.767 -1.743 1.00 0.00 N ATOM 381 CA PHE A 25 1.269 -8.545 -1.056 1.00 0.00 C ATOM 382 C PHE A 25 1.504 -7.477 -2.098 1.00 0.00 C ATOM 383 O PHE A 25 2.181 -7.717 -3.098 1.00 0.00 O ATOM 384 CB PHE A 25 2.549 -8.694 -0.228 1.00 0.00 C ATOM 385 CG PHE A 25 2.448 -9.584 0.982 1.00 0.00 C ATOM 386 CD1 PHE A 25 2.062 -10.907 0.870 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.759 -9.089 2.239 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.983 -11.720 1.985 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.684 -9.896 3.358 1.00 0.00 C ATOM 390 CZ PHE A 25 2.294 -11.215 3.230 1.00 0.00 C ATOM 0 H PHE A 25 1.565 -10.183 -2.343 1.00 0.00 H new ATOM 0 HA PHE A 25 0.472 -8.290 -0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.335 -9.082 -0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.865 -7.703 0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.819 -11.311 -0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.064 -8.058 2.345 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.678 -12.751 1.881 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.930 -9.496 4.331 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.233 -11.849 4.102 1.00 0.00 H new ATOM 400 N LEU A 26 0.957 -6.308 -1.867 1.00 0.00 N ATOM 401 CA LEU A 26 1.115 -5.209 -2.799 1.00 0.00 C ATOM 402 C LEU A 26 1.897 -4.083 -2.160 1.00 0.00 C ATOM 403 O LEU A 26 1.743 -3.796 -0.975 1.00 0.00 O ATOM 404 CB LEU A 26 -0.240 -4.677 -3.284 1.00 0.00 C ATOM 405 CG LEU A 26 -1.099 -5.654 -4.099 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.789 -6.666 -3.198 1.00 0.00 C ATOM 407 CD2 LEU A 26 -2.124 -4.893 -4.928 1.00 0.00 C ATOM 0 H LEU A 26 0.398 -6.089 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 26 1.661 -5.592 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.815 -4.359 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.062 -3.789 -3.890 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.439 -6.201 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.390 -7.344 -3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.039 -7.237 -2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.434 -6.144 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.726 -5.599 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.772 -4.317 -4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.610 -4.217 -5.611 1.00 0.00 H new ATOM 419 N TYR A 27 2.715 -3.435 -2.958 1.00 0.00 N ATOM 420 CA TYR A 27 3.498 -2.315 -2.488 1.00 0.00 C ATOM 421 C TYR A 27 2.690 -1.050 -2.721 1.00 0.00 C ATOM 422 O TYR A 27 2.426 -0.682 -3.870 1.00 0.00 O ATOM 423 CB TYR A 27 4.841 -2.244 -3.223 1.00 0.00 C ATOM 424 CG TYR A 27 5.816 -1.257 -2.619 1.00 0.00 C ATOM 425 CD1 TYR A 27 6.108 -1.286 -1.261 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.450 -0.304 -3.406 1.00 0.00 C ATOM 427 CE1 TYR A 27 7.002 -0.392 -0.704 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.348 0.592 -2.856 1.00 0.00 C ATOM 429 CZ TYR A 27 7.621 0.543 -1.506 1.00 0.00 C ATOM 430 OH TYR A 27 8.515 1.431 -0.954 1.00 0.00 O ATOM 0 H TYR A 27 2.856 -3.666 -3.941 1.00 0.00 H new ATOM 0 HA TYR A 27 3.717 -2.430 -1.426 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.296 -3.235 -3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.661 -1.973 -4.263 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.628 -2.020 -0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.238 -0.262 -4.464 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.215 -0.425 0.354 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.833 1.327 -3.481 1.00 0.00 H new ATOM 0 HH TYR A 27 8.863 2.022 -1.654 1.00 0.00 H new ATOM 440 N CYS A 28 2.275 -0.409 -1.641 1.00 0.00 N ATOM 441 CA CYS A 28 1.469 0.793 -1.739 1.00 0.00 C ATOM 442 C CYS A 28 2.121 1.943 -0.991 1.00 0.00 C ATOM 443 O CYS A 28 3.102 1.764 -0.271 1.00 0.00 O ATOM 444 CB CYS A 28 0.069 0.547 -1.168 1.00 0.00 C ATOM 445 SG CYS A 28 -0.708 -1.014 -1.705 1.00 0.00 S ATOM 0 H CYS A 28 2.484 -0.702 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 28 1.389 1.056 -2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.129 0.552 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.577 1.377 -1.455 1.00 0.00 H new ATOM 450 N CYS A 29 1.563 3.122 -1.160 1.00 0.00 N ATOM 451 CA CYS A 29 2.069 4.306 -0.499 1.00 0.00 C ATOM 452 C CYS A 29 0.904 5.185 -0.067 1.00 0.00 C ATOM 453 O CYS A 29 0.028 5.499 -0.877 1.00 0.00 O ATOM 454 CB CYS A 29 2.984 5.099 -1.436 1.00 0.00 C ATOM 455 SG CYS A 29 4.353 4.141 -2.167 1.00 0.00 S ATOM 0 H CYS A 29 0.751 3.287 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 29 2.644 3.997 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.380 5.515 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.403 5.940 -0.884 1.00 0.00 H new ATOM 0 HG CYS A 29 5.057 4.912 -2.941 1.00 0.00 H new