USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 11 SER OG : rot -56:sc= 0.00826 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -112:sc= 1.77 USER MOD Single : A 17 GLN : amide:sc= 1.18 K(o=1.2,f=-0.05) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 2.33 (180deg=2.33) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.174 4.267 -0.701 1.00 0.00 N ATOM 43 CA CYS A 4 -4.407 3.777 0.656 1.00 0.00 C ATOM 44 C CYS A 4 -5.645 4.460 1.226 1.00 0.00 C ATOM 45 O CYS A 4 -5.887 5.649 0.994 1.00 0.00 O ATOM 46 CB CYS A 4 -3.259 4.031 1.638 1.00 0.00 C ATOM 47 SG CYS A 4 -1.568 3.778 1.072 1.00 0.00 S ATOM 0 HA CYS A 4 -4.517 2.697 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.341 5.061 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.417 3.390 2.505 1.00 0.00 H new ATOM 52 N VAL A 5 -6.391 3.733 2.047 1.00 0.00 N ATOM 53 CA VAL A 5 -7.700 4.140 2.540 1.00 0.00 C ATOM 54 C VAL A 5 -7.503 4.923 3.834 1.00 0.00 C ATOM 55 O VAL A 5 -7.950 4.556 4.923 1.00 0.00 O ATOM 56 CB VAL A 5 -8.620 2.924 2.661 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.053 3.396 2.944 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.597 2.149 1.337 1.00 0.00 C ATOM 0 H VAL A 5 -6.095 2.822 2.397 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.206 4.806 1.841 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.280 2.283 3.474 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.711 2.531 3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.073 3.961 3.876 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.395 4.031 2.127 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.250 1.280 1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.945 2.795 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.579 1.821 1.125 1.00 0.00 H new ATOM 68 N ARG A 6 -6.789 6.026 3.659 1.00 0.00 N ATOM 69 CA ARG A 6 -6.236 6.861 4.715 1.00 0.00 C ATOM 70 C ARG A 6 -5.216 6.057 5.528 1.00 0.00 C ATOM 71 O ARG A 6 -5.327 5.933 6.743 1.00 0.00 O ATOM 72 CB ARG A 6 -7.326 7.543 5.550 1.00 0.00 C ATOM 73 CG ARG A 6 -8.340 8.318 4.691 1.00 0.00 C ATOM 74 CD ARG A 6 -7.724 9.405 3.790 1.00 0.00 C ATOM 75 NE ARG A 6 -7.215 8.855 2.519 1.00 0.00 N ATOM 76 CZ ARG A 6 -7.955 8.500 1.455 1.00 0.00 C ATOM 77 NH1 ARG A 6 -9.252 8.817 1.392 1.00 0.00 N ATOM 78 NH2 ARG A 6 -7.396 7.802 0.465 1.00 0.00 N ATOM 0 H ARG A 6 -6.569 6.381 2.728 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.694 7.695 4.269 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.854 6.790 6.135 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.859 8.227 6.258 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.881 7.609 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.073 8.784 5.350 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.474 10.167 3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.910 9.897 4.322 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.205 8.733 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.689 9.333 2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.805 8.543 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.412 7.540 0.518 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.953 7.530 -0.345 1.00 0.00 H new ATOM 92 N GLY A 7 -4.243 5.477 4.816 1.00 0.00 N ATOM 93 CA GLY A 7 -3.090 4.795 5.387 1.00 0.00 C ATOM 94 C GLY A 7 -3.407 3.379 5.866 1.00 0.00 C ATOM 95 O GLY A 7 -2.772 2.874 6.787 1.00 0.00 O ATOM 0 H GLY A 7 -4.242 5.473 3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.296 4.751 4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.708 5.379 6.225 1.00 0.00 H new ATOM 99 N ARG A 8 -4.404 2.743 5.247 1.00 0.00 N ATOM 100 CA ARG A 8 -4.938 1.446 5.537 1.00 0.00 C ATOM 101 C ARG A 8 -5.120 0.754 4.194 1.00 0.00 C ATOM 102 O ARG A 8 -5.273 1.413 3.164 1.00 0.00 O ATOM 103 CB ARG A 8 -6.288 1.616 6.215 1.00 0.00 C ATOM 104 CG ARG A 8 -6.031 2.415 7.488 1.00 0.00 C ATOM 105 CD ARG A 8 -7.327 2.611 8.256 1.00 0.00 C ATOM 106 NE ARG A 8 -8.184 3.495 7.459 1.00 0.00 N ATOM 107 CZ ARG A 8 -9.454 3.838 7.688 1.00 0.00 C ATOM 108 NH1 ARG A 8 -10.073 3.439 8.803 1.00 0.00 N ATOM 109 NH2 ARG A 8 -10.073 4.582 6.769 1.00 0.00 N ATOM 0 H ARG A 8 -4.889 3.177 4.462 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.286 0.869 6.193 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.987 2.139 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.731 0.648 6.447 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.305 1.894 8.112 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.599 3.384 7.237 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.819 1.654 8.428 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.130 3.049 9.235 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.756 3.898 6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.575 2.868 9.486 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.043 3.705 8.971 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.576 4.869 5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.043 4.863 6.910 1.00 0.00 H new ATOM 123 N CYS A 9 -5.128 -0.566 4.244 1.00 0.00 N ATOM 124 CA CYS A 9 -5.365 -1.484 3.142 1.00 0.00 C ATOM 125 C CYS A 9 -6.314 -2.586 3.620 1.00 0.00 C ATOM 126 O CYS A 9 -6.481 -2.752 4.829 1.00 0.00 O ATOM 127 CB CYS A 9 -4.046 -2.143 2.756 1.00 0.00 C ATOM 128 SG CYS A 9 -2.976 -1.284 1.589 1.00 0.00 S ATOM 0 H CYS A 9 -4.957 -1.061 5.119 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.788 -0.944 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.476 -2.309 3.670 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.273 -3.124 2.340 1.00 0.00 H new ATOM 133 N PRO A 10 -6.894 -3.370 2.699 1.00 0.00 N ATOM 134 CA PRO A 10 -7.637 -4.573 3.013 1.00 0.00 C ATOM 135 C PRO A 10 -6.675 -5.763 3.061 1.00 0.00 C ATOM 136 O PRO A 10 -5.494 -5.625 2.755 1.00 0.00 O ATOM 137 CB PRO A 10 -8.627 -4.710 1.857 1.00 0.00 C ATOM 138 CG PRO A 10 -7.858 -4.147 0.656 1.00 0.00 C ATOM 139 CD PRO A 10 -6.798 -3.216 1.258 1.00 0.00 C ATOM 0 HA PRO A 10 -8.143 -4.536 3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.916 -5.749 1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.543 -4.150 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.397 -4.945 0.075 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.522 -3.605 -0.018 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.802 -3.480 0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.977 -2.182 0.964 1.00 0.00 H new ATOM 147 N SER A 11 -7.202 -6.930 3.440 1.00 0.00 N ATOM 148 CA SER A 11 -6.570 -8.254 3.393 1.00 0.00 C ATOM 149 C SER A 11 -5.055 -8.262 3.630 1.00 0.00 C ATOM 150 O SER A 11 -4.269 -8.882 2.904 1.00 0.00 O ATOM 151 CB SER A 11 -6.995 -8.996 2.118 1.00 0.00 C ATOM 152 OG SER A 11 -6.798 -10.388 2.269 1.00 0.00 O ATOM 0 H SER A 11 -8.149 -6.980 3.815 1.00 0.00 H new ATOM 0 HA SER A 11 -6.945 -8.807 4.254 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.044 -8.792 1.903 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.419 -8.631 1.268 1.00 0.00 H new ATOM 0 HG SER A 11 -5.862 -10.563 2.501 1.00 0.00 H new ATOM 158 N GLY A 12 -4.667 -7.573 4.698 1.00 0.00 N ATOM 159 CA GLY A 12 -3.292 -7.383 5.131 1.00 0.00 C ATOM 160 C GLY A 12 -2.359 -7.070 3.961 1.00 0.00 C ATOM 161 O GLY A 12 -1.293 -7.678 3.846 1.00 0.00 O ATOM 0 H GLY A 12 -5.337 -7.111 5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.250 -6.570 5.856 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.945 -8.282 5.640 1.00 0.00 H new ATOM 165 N MET A 13 -2.787 -6.190 3.056 1.00 0.00 N ATOM 166 CA MET A 13 -1.920 -5.629 2.029 1.00 0.00 C ATOM 167 C MET A 13 -1.200 -4.416 2.622 1.00 0.00 C ATOM 168 O MET A 13 -1.585 -3.946 3.692 1.00 0.00 O ATOM 169 CB MET A 13 -2.713 -5.296 0.760 1.00 0.00 C ATOM 170 CG MET A 13 -3.512 -6.489 0.226 1.00 0.00 C ATOM 171 SD MET A 13 -3.848 -6.402 -1.551 1.00 0.00 S ATOM 172 CE MET A 13 -4.678 -7.988 -1.786 1.00 0.00 C ATOM 0 H MET A 13 -3.747 -5.848 3.017 1.00 0.00 H new ATOM 0 HA MET A 13 -1.171 -6.358 1.720 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.396 -4.473 0.970 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.025 -4.951 -0.012 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.964 -7.407 0.439 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.458 -6.551 0.763 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.957 -8.101 -2.834 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.005 -8.797 -1.500 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.574 -8.025 -1.166 1.00 0.00 H new ATOM 182 N CYS A 14 -0.138 -3.928 1.973 1.00 0.00 N ATOM 183 CA CYS A 14 0.645 -2.828 2.518 1.00 0.00 C ATOM 184 C CYS A 14 0.262 -1.539 1.808 1.00 0.00 C ATOM 185 O CYS A 14 0.206 -1.498 0.576 1.00 0.00 O ATOM 186 CB CYS A 14 2.146 -3.079 2.360 1.00 0.00 C ATOM 187 SG CYS A 14 2.809 -4.481 3.292 1.00 0.00 S ATOM 0 H CYS A 14 0.193 -4.279 1.074 1.00 0.00 H new ATOM 0 HA CYS A 14 0.429 -2.747 3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.360 -3.235 1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.680 -2.179 2.664 1.00 0.00 H new ATOM 192 N CYS A 15 0.039 -0.479 2.591 1.00 0.00 N ATOM 193 CA CYS A 15 -0.113 0.874 2.079 1.00 0.00 C ATOM 194 C CYS A 15 1.237 1.274 1.498 1.00 0.00 C ATOM 195 O CYS A 15 2.209 1.432 2.240 1.00 0.00 O ATOM 196 CB CYS A 15 -0.542 1.821 3.204 1.00 0.00 C ATOM 197 SG CYS A 15 -0.412 3.577 2.785 1.00 0.00 S ATOM 0 H CYS A 15 -0.041 -0.543 3.606 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.886 0.928 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.574 1.599 3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.070 1.623 4.084 1.00 0.00 H new ATOM 202 N SER A 16 1.336 1.326 0.172 1.00 0.00 N ATOM 203 CA SER A 16 2.585 1.497 -0.538 1.00 0.00 C ATOM 204 C SER A 16 3.281 2.782 -0.097 1.00 0.00 C ATOM 205 O SER A 16 2.618 3.776 0.194 1.00 0.00 O ATOM 206 CB SER A 16 2.297 1.549 -2.039 1.00 0.00 C ATOM 207 OG SER A 16 1.303 0.608 -2.388 1.00 0.00 O ATOM 0 H SER A 16 0.528 1.248 -0.445 1.00 0.00 H new ATOM 0 HA SER A 16 3.244 0.658 -0.315 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.970 2.551 -2.318 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.211 1.345 -2.597 1.00 0.00 H new ATOM 0 HG SER A 16 1.700 -0.097 -2.941 1.00 0.00 H new ATOM 213 N GLN A 17 4.614 2.793 -0.105 1.00 0.00 N ATOM 214 CA GLN A 17 5.377 4.021 0.099 1.00 0.00 C ATOM 215 C GLN A 17 4.927 5.156 -0.842 1.00 0.00 C ATOM 216 O GLN A 17 5.046 6.328 -0.502 1.00 0.00 O ATOM 217 CB GLN A 17 6.881 3.747 0.095 1.00 0.00 C ATOM 218 CG GLN A 17 7.311 3.235 -1.268 1.00 0.00 C ATOM 219 CD GLN A 17 8.812 2.972 -1.334 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.613 3.827 -0.971 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.223 1.790 -1.780 1.00 0.00 N ATOM 0 H GLN A 17 5.188 1.962 -0.251 1.00 0.00 H new ATOM 0 HA GLN A 17 5.153 4.397 1.097 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.426 4.659 0.339 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.128 3.014 0.863 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.772 2.316 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.037 3.963 -2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.541 1.092 -2.077 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.220 1.581 -1.825 1.00 0.00 H new ATOM 230 N PHE A 18 4.348 4.804 -1.995 1.00 0.00 N ATOM 231 CA PHE A 18 3.861 5.659 -3.032 1.00 0.00 C ATOM 232 C PHE A 18 2.372 5.993 -2.863 1.00 0.00 C ATOM 233 O PHE A 18 1.759 6.559 -3.762 1.00 0.00 O ATOM 234 CB PHE A 18 4.078 4.839 -4.283 1.00 0.00 C ATOM 235 CG PHE A 18 5.443 4.195 -4.465 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.598 4.998 -4.522 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.560 2.795 -4.558 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.866 4.402 -4.635 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.829 2.201 -4.666 1.00 0.00 C ATOM 240 CZ PHE A 18 7.982 3.003 -4.697 1.00 0.00 C ATOM 0 H PHE A 18 4.206 3.821 -2.226 1.00 0.00 H new ATOM 0 HA PHE A 18 4.368 6.624 -3.040 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.327 4.049 -4.304 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.890 5.480 -5.144 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.510 6.074 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.674 2.177 -4.546 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.751 5.019 -4.674 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.918 1.126 -4.725 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.957 2.544 -4.768 1.00 0.00 H new ATOM 250 N GLY A 19 1.776 5.597 -1.735 1.00 0.00 N ATOM 251 CA GLY A 19 0.435 5.947 -1.328 1.00 0.00 C ATOM 252 C GLY A 19 -0.676 5.143 -2.013 1.00 0.00 C ATOM 253 O GLY A 19 -1.857 5.430 -1.816 1.00 0.00 O ATOM 0 H GLY A 19 2.247 4.997 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.351 5.811 -0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.274 7.006 -1.529 1.00 0.00 H new ATOM 257 N TYR A 20 -0.309 4.099 -2.761 1.00 0.00 N ATOM 258 CA TYR A 20 -1.224 3.097 -3.297 1.00 0.00 C ATOM 259 C TYR A 20 -1.299 1.925 -2.320 1.00 0.00 C ATOM 260 O TYR A 20 -0.916 2.075 -1.169 1.00 0.00 O ATOM 261 CB TYR A 20 -0.763 2.686 -4.697 1.00 0.00 C ATOM 262 CG TYR A 20 -0.817 3.838 -5.677 1.00 0.00 C ATOM 263 CD1 TYR A 20 -2.033 4.166 -6.299 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.321 4.631 -5.910 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.121 5.295 -7.131 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.231 5.767 -6.733 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.992 6.106 -7.333 1.00 0.00 C ATOM 268 OH TYR A 20 -1.077 7.219 -8.115 1.00 0.00 O ATOM 0 H TYR A 20 0.663 3.926 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.232 3.497 -3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.256 2.303 -4.644 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.391 1.872 -5.060 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.904 3.548 -6.137 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.265 4.367 -5.456 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.055 5.539 -7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.104 6.380 -6.904 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.204 7.664 -8.146 1.00 0.00 H new ATOM 278 N CYS A 21 -1.805 0.765 -2.734 1.00 0.00 N ATOM 279 CA CYS A 21 -1.944 -0.378 -1.839 1.00 0.00 C ATOM 280 C CYS A 21 -1.602 -1.658 -2.584 1.00 0.00 C ATOM 281 O CYS A 21 -2.014 -1.813 -3.734 1.00 0.00 O ATOM 282 CB CYS A 21 -3.376 -0.454 -1.313 1.00 0.00 C ATOM 283 SG CYS A 21 -3.655 -1.901 -0.276 1.00 0.00 S ATOM 0 H CYS A 21 -2.126 0.593 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.261 -0.258 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.598 0.447 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.068 -0.476 -2.155 1.00 0.00 H new ATOM 288 N GLY A 22 -0.874 -2.579 -1.948 1.00 0.00 N ATOM 289 CA GLY A 22 -0.670 -3.908 -2.466 1.00 0.00 C ATOM 290 C GLY A 22 0.242 -4.683 -1.523 1.00 0.00 C ATOM 291 O GLY A 22 0.947 -4.127 -0.684 1.00 0.00 O ATOM 0 H GLY A 22 -0.412 -2.409 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.626 -4.421 -2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.226 -3.859 -3.460 1.00 0.00 H new ATOM 295 N LYS A 23 0.161 -5.997 -1.636 1.00 0.00 N ATOM 296 CA LYS A 23 0.789 -6.963 -0.751 1.00 0.00 C ATOM 297 C LYS A 23 2.188 -7.324 -1.259 1.00 0.00 C ATOM 298 O LYS A 23 2.404 -8.446 -1.713 1.00 0.00 O ATOM 299 CB LYS A 23 -0.153 -8.180 -0.676 1.00 0.00 C ATOM 300 CG LYS A 23 0.011 -9.043 0.582 1.00 0.00 C ATOM 301 CD LYS A 23 -1.032 -10.174 0.536 1.00 0.00 C ATOM 302 CE LYS A 23 -1.161 -10.948 1.856 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.846 -10.167 2.909 1.00 0.00 N ATOM 0 H LYS A 23 -0.371 -6.441 -2.384 1.00 0.00 H new ATOM 0 HA LYS A 23 0.935 -6.558 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.183 -7.828 -0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.014 -8.805 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.018 -9.458 0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.126 -8.437 1.478 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.003 -9.751 0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.765 -10.870 -0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.711 -11.872 1.679 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.168 -11.230 2.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.907 -10.735 3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.309 -9.297 3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.804 -9.919 2.590 1.00 0.00 H new ATOM 317 N GLY A 24 3.153 -6.399 -1.183 1.00 0.00 N ATOM 318 CA GLY A 24 4.512 -6.728 -1.593 1.00 0.00 C ATOM 319 C GLY A 24 5.594 -5.730 -1.156 1.00 0.00 C ATOM 320 O GLY A 24 5.284 -4.575 -0.850 1.00 0.00 O ATOM 0 H GLY A 24 3.019 -5.444 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.766 -7.710 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.535 -6.810 -2.680 1.00 0.00 H new ATOM 324 N PRO A 25 6.872 -6.166 -1.145 1.00 0.00 N ATOM 325 CA PRO A 25 8.010 -5.397 -0.651 1.00 0.00 C ATOM 326 C PRO A 25 8.127 -3.996 -1.248 1.00 0.00 C ATOM 327 O PRO A 25 8.338 -3.042 -0.507 1.00 0.00 O ATOM 328 CB PRO A 25 9.257 -6.227 -0.970 1.00 0.00 C ATOM 329 CG PRO A 25 8.727 -7.656 -0.957 1.00 0.00 C ATOM 330 CD PRO A 25 7.322 -7.500 -1.535 1.00 0.00 C ATOM 0 HA PRO A 25 7.883 -5.224 0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.682 -5.962 -1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.041 -6.080 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.342 -8.321 -1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.706 -8.071 0.051 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.332 -7.607 -2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.653 -8.267 -1.146 1.00 0.00 H new ATOM 338 N LYS A 26 8.000 -3.876 -2.576 1.00 0.00 N ATOM 339 CA LYS A 26 8.110 -2.610 -3.302 1.00 0.00 C ATOM 340 C LYS A 26 7.261 -1.508 -2.662 1.00 0.00 C ATOM 341 O LYS A 26 7.625 -0.334 -2.678 1.00 0.00 O ATOM 342 CB LYS A 26 7.664 -2.809 -4.759 1.00 0.00 C ATOM 343 CG LYS A 26 8.695 -3.595 -5.581 1.00 0.00 C ATOM 344 CD LYS A 26 8.217 -3.694 -7.039 1.00 0.00 C ATOM 345 CE LYS A 26 9.281 -4.269 -7.988 1.00 0.00 C ATOM 346 NZ LYS A 26 9.633 -5.670 -7.678 1.00 0.00 N ATOM 0 H LYS A 26 7.814 -4.673 -3.185 1.00 0.00 H new ATOM 0 HA LYS A 26 9.154 -2.298 -3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.710 -3.337 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.498 -1.836 -5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.665 -3.100 -5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.827 -4.592 -5.161 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.326 -4.320 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.926 -2.703 -7.387 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.916 -4.210 -9.013 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.179 -3.654 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.354 -6.004 -8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.009 -5.727 -6.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.785 -6.266 -7.756 1.00 0.00 H new ATOM 360 N TYR A 27 6.106 -1.895 -2.131 1.00 0.00 N ATOM 361 CA TYR A 27 5.126 -1.007 -1.547 1.00 0.00 C ATOM 362 C TYR A 27 5.385 -0.919 -0.053 1.00 0.00 C ATOM 363 O TYR A 27 5.486 0.170 0.520 1.00 0.00 O ATOM 364 CB TYR A 27 3.765 -1.633 -1.851 1.00 0.00 C ATOM 365 CG TYR A 27 3.287 -1.500 -3.292 1.00 0.00 C ATOM 366 CD1 TYR A 27 4.012 -0.796 -4.278 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.064 -2.091 -3.639 1.00 0.00 C ATOM 368 CE1 TYR A 27 3.472 -0.621 -5.563 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.517 -1.912 -4.920 1.00 0.00 C ATOM 370 CZ TYR A 27 2.220 -1.167 -5.880 1.00 0.00 C ATOM 371 OH TYR A 27 1.692 -0.977 -7.122 1.00 0.00 O ATOM 0 H TYR A 27 5.823 -2.874 -2.098 1.00 0.00 H new ATOM 0 HA TYR A 27 5.170 0.006 -1.946 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.807 -2.692 -1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.021 -1.178 -1.197 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.985 -0.391 -4.043 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.536 -2.691 -2.913 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.022 -0.065 -6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.559 -2.346 -5.166 1.00 0.00 H new ATOM 0 HH TYR A 27 0.820 -1.421 -7.178 1.00 0.00 H new ATOM 381 N CYS A 28 5.492 -2.082 0.578 1.00 0.00 N ATOM 382 CA CYS A 28 5.676 -2.159 2.016 1.00 0.00 C ATOM 383 C CYS A 28 6.972 -1.459 2.423 1.00 0.00 C ATOM 384 O CYS A 28 6.923 -0.381 3.020 1.00 0.00 O ATOM 385 CB CYS A 28 5.607 -3.614 2.504 1.00 0.00 C ATOM 386 SG CYS A 28 4.635 -3.777 4.014 1.00 0.00 S ATOM 0 H CYS A 28 5.454 -2.988 0.110 1.00 0.00 H new ATOM 0 HA CYS A 28 4.858 -1.632 2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.171 -4.237 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.617 -3.985 2.681 1.00 0.00 H new