USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 161 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 22 SER OG : rot -160:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00244 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -132:sc= 0.221 (180deg=-2.87!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00694 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -4.935 1.755 -6.605 1.00 0.00 N ATOM 72 CA GLU A 7 -4.754 0.513 -7.345 1.00 0.00 C ATOM 73 C GLU A 7 -4.702 -0.673 -6.390 1.00 0.00 C ATOM 74 O GLU A 7 -4.640 -0.502 -5.171 1.00 0.00 O ATOM 75 CB GLU A 7 -3.447 0.554 -8.143 1.00 0.00 C ATOM 76 CG GLU A 7 -2.221 0.352 -7.267 1.00 0.00 C ATOM 77 CD GLU A 7 -0.943 0.134 -8.045 1.00 0.00 C ATOM 78 OE1 GLU A 7 -0.865 0.528 -9.226 1.00 0.00 O ATOM 79 OE2 GLU A 7 0.015 -0.412 -7.459 1.00 0.00 O ATOM 0 HA GLU A 7 -5.599 0.401 -8.025 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.471 -0.218 -8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.369 1.513 -8.656 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.099 1.223 -6.623 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.389 -0.505 -6.615 1.00 0.00 H new ATOM 86 N THR A 8 -4.693 -1.871 -6.953 1.00 0.00 N ATOM 87 CA THR A 8 -4.601 -3.084 -6.164 1.00 0.00 C ATOM 88 C THR A 8 -3.141 -3.505 -6.049 1.00 0.00 C ATOM 89 O THR A 8 -2.380 -3.382 -7.007 1.00 0.00 O ATOM 90 CB THR A 8 -5.415 -4.227 -6.786 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.120 -4.325 -8.185 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.908 -4.004 -6.582 1.00 0.00 C ATOM 0 H THR A 8 -4.749 -2.027 -7.959 1.00 0.00 H new ATOM 0 HA THR A 8 -5.013 -2.876 -5.176 1.00 0.00 H new ATOM 0 HB THR A 8 -5.139 -5.158 -6.291 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.640 -5.057 -8.578 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.464 -4.827 -7.031 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.127 -3.958 -5.515 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.204 -3.067 -7.053 1.00 0.00 H new ATOM 100 N CYS A 9 -2.751 -3.996 -4.889 1.00 0.00 N ATOM 101 CA CYS A 9 -1.385 -4.416 -4.671 1.00 0.00 C ATOM 102 C CYS A 9 -1.325 -5.520 -3.622 1.00 0.00 C ATOM 103 O CYS A 9 -1.499 -5.282 -2.432 1.00 0.00 O ATOM 104 CB CYS A 9 -0.528 -3.216 -4.250 1.00 0.00 C ATOM 105 SG CYS A 9 -1.139 -2.345 -2.768 1.00 0.00 S ATOM 0 H CYS A 9 -3.364 -4.113 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.987 -4.816 -5.603 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.490 -3.558 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.479 -2.510 -5.079 1.00 0.00 H new ATOM 110 N PHE A 10 -1.097 -6.731 -4.085 1.00 0.00 N ATOM 111 CA PHE A 10 -1.020 -7.895 -3.212 1.00 0.00 C ATOM 112 C PHE A 10 0.197 -7.814 -2.288 1.00 0.00 C ATOM 113 O PHE A 10 0.164 -8.304 -1.162 1.00 0.00 O ATOM 114 CB PHE A 10 -0.973 -9.176 -4.045 1.00 0.00 C ATOM 115 CG PHE A 10 -2.289 -9.536 -4.685 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.924 -8.656 -5.549 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.888 -10.758 -4.424 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.130 -8.987 -6.136 1.00 0.00 C ATOM 119 CE2 PHE A 10 -4.096 -11.094 -5.010 1.00 0.00 C ATOM 120 CZ PHE A 10 -4.717 -10.207 -5.867 1.00 0.00 C ATOM 0 H PHE A 10 -0.959 -6.941 -5.074 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.913 -7.911 -2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.220 -9.063 -4.825 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.652 -10.000 -3.408 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.470 -7.700 -5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.407 -11.456 -3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.614 -8.291 -6.805 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.553 -12.049 -4.797 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.660 -10.467 -6.326 1.00 0.00 H new ATOM 130 N LYS A 11 1.265 -7.194 -2.774 1.00 0.00 N ATOM 131 CA LYS A 11 2.486 -7.042 -1.990 1.00 0.00 C ATOM 132 C LYS A 11 2.497 -5.687 -1.275 1.00 0.00 C ATOM 133 O LYS A 11 1.560 -5.348 -0.563 1.00 0.00 O ATOM 134 CB LYS A 11 3.720 -7.190 -2.890 1.00 0.00 C ATOM 135 CG LYS A 11 3.843 -8.561 -3.540 1.00 0.00 C ATOM 136 CD LYS A 11 5.152 -8.714 -4.306 1.00 0.00 C ATOM 137 CE LYS A 11 5.242 -7.757 -5.487 1.00 0.00 C ATOM 138 NZ LYS A 11 6.505 -7.940 -6.259 1.00 0.00 N ATOM 0 H LYS A 11 1.311 -6.788 -3.708 1.00 0.00 H new ATOM 0 HA LYS A 11 2.515 -7.828 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.683 -6.430 -3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.615 -6.996 -2.299 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.779 -9.333 -2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.005 -8.717 -4.219 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.989 -8.535 -3.631 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.244 -9.740 -4.664 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.388 -7.913 -6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.183 -6.730 -5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.526 -7.270 -7.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.320 -7.766 -5.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.550 -8.912 -6.625 1.00 0.00 H new ATOM 152 N PHE A 12 3.561 -4.916 -1.483 1.00 0.00 N ATOM 153 CA PHE A 12 3.703 -3.594 -0.879 1.00 0.00 C ATOM 154 C PHE A 12 4.143 -2.603 -1.948 1.00 0.00 C ATOM 155 O PHE A 12 5.323 -2.283 -2.064 1.00 0.00 O ATOM 156 CB PHE A 12 4.728 -3.609 0.266 1.00 0.00 C ATOM 157 CG PHE A 12 4.301 -4.394 1.476 1.00 0.00 C ATOM 158 CD1 PHE A 12 4.330 -5.780 1.474 1.00 0.00 C ATOM 159 CD2 PHE A 12 3.867 -3.740 2.619 1.00 0.00 C ATOM 160 CE1 PHE A 12 3.937 -6.498 2.587 1.00 0.00 C ATOM 161 CE2 PHE A 12 3.472 -4.453 3.735 1.00 0.00 C ATOM 162 CZ PHE A 12 3.507 -5.834 3.719 1.00 0.00 C ATOM 0 H PHE A 12 4.347 -5.189 -2.073 1.00 0.00 H new ATOM 0 HA PHE A 12 2.740 -3.298 -0.463 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.665 -4.022 -0.107 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.931 -2.582 0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.664 -6.305 0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.837 -2.661 2.637 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.966 -7.578 2.572 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.136 -3.931 4.619 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.199 -6.393 4.590 1.00 0.00 H new ATOM 172 N LYS A 13 3.194 -2.156 -2.760 1.00 0.00 N ATOM 173 CA LYS A 13 3.505 -1.237 -3.847 1.00 0.00 C ATOM 174 C LYS A 13 3.409 0.222 -3.411 1.00 0.00 C ATOM 175 O LYS A 13 4.325 1.008 -3.644 1.00 0.00 O ATOM 176 CB LYS A 13 2.579 -1.509 -5.046 1.00 0.00 C ATOM 177 CG LYS A 13 2.997 -0.839 -6.359 1.00 0.00 C ATOM 178 CD LYS A 13 2.693 0.656 -6.376 1.00 0.00 C ATOM 179 CE LYS A 13 2.904 1.264 -7.754 1.00 0.00 C ATOM 180 NZ LYS A 13 1.924 0.750 -8.747 1.00 0.00 N ATOM 0 H LYS A 13 2.209 -2.412 -2.688 1.00 0.00 H new ATOM 0 HA LYS A 13 4.539 -1.412 -4.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.526 -2.586 -5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.573 -1.175 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.065 -0.991 -6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.481 -1.321 -7.189 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.662 0.820 -6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.332 1.164 -5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.818 2.349 -7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.915 1.044 -8.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.425 0.462 -9.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.423 -0.070 -8.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.238 1.497 -8.976 1.00 0.00 H new ATOM 194 N CYS A 14 2.295 0.589 -2.810 1.00 0.00 N ATOM 195 CA CYS A 14 2.094 1.965 -2.389 1.00 0.00 C ATOM 196 C CYS A 14 2.647 2.216 -0.996 1.00 0.00 C ATOM 197 O CYS A 14 2.382 1.462 -0.058 1.00 0.00 O ATOM 198 CB CYS A 14 0.610 2.322 -2.433 1.00 0.00 C ATOM 199 SG CYS A 14 -0.138 2.160 -4.084 1.00 0.00 S ATOM 0 H CYS A 14 1.519 -0.039 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 14 2.640 2.602 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.071 1.680 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.482 3.347 -2.086 1.00 0.00 H new ATOM 204 N TYR A 15 3.408 3.291 -0.881 1.00 0.00 N ATOM 205 CA TYR A 15 4.012 3.696 0.379 1.00 0.00 C ATOM 206 C TYR A 15 4.249 5.199 0.353 1.00 0.00 C ATOM 207 O TYR A 15 5.126 5.731 1.033 1.00 0.00 O ATOM 208 CB TYR A 15 5.316 2.925 0.639 1.00 0.00 C ATOM 209 CG TYR A 15 6.188 2.732 -0.586 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.760 3.816 -1.244 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.436 1.457 -1.086 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.553 3.636 -2.360 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.228 1.270 -2.201 1.00 0.00 C ATOM 214 CZ TYR A 15 7.785 2.361 -2.834 1.00 0.00 C ATOM 215 OH TYR A 15 8.573 2.178 -3.946 1.00 0.00 O ATOM 0 H TYR A 15 3.626 3.911 -1.661 1.00 0.00 H new ATOM 0 HA TYR A 15 3.335 3.457 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.891 3.455 1.399 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.069 1.947 1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.581 4.815 -0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.002 0.600 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.989 4.489 -2.859 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.411 0.274 -2.576 1.00 0.00 H new ATOM 0 HH TYR A 15 8.637 1.221 -4.148 1.00 0.00 H new ATOM 225 N THR A 16 3.427 5.867 -0.442 1.00 0.00 N ATOM 226 CA THR A 16 3.473 7.307 -0.597 1.00 0.00 C ATOM 227 C THR A 16 2.883 7.966 0.648 1.00 0.00 C ATOM 228 O THR A 16 1.942 7.431 1.227 1.00 0.00 O ATOM 229 CB THR A 16 2.659 7.712 -1.846 1.00 0.00 C ATOM 230 OG1 THR A 16 2.882 6.749 -2.885 1.00 0.00 O ATOM 231 CG2 THR A 16 3.048 9.093 -2.352 1.00 0.00 C ATOM 0 H THR A 16 2.703 5.417 -1.002 1.00 0.00 H new ATOM 0 HA THR A 16 4.505 7.635 -0.721 1.00 0.00 H new ATOM 0 HB THR A 16 1.606 7.741 -1.567 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.366 7.000 -3.680 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.452 9.340 -3.231 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.865 9.831 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.105 9.099 -2.617 1.00 0.00 H new ATOM 239 N PRO A 17 3.430 9.113 1.093 1.00 0.00 N ATOM 240 CA PRO A 17 2.951 9.818 2.283 1.00 0.00 C ATOM 241 C PRO A 17 1.424 9.879 2.364 1.00 0.00 C ATOM 242 O PRO A 17 0.752 10.264 1.403 1.00 0.00 O ATOM 243 CB PRO A 17 3.537 11.233 2.135 1.00 0.00 C ATOM 244 CG PRO A 17 4.271 11.245 0.829 1.00 0.00 C ATOM 245 CD PRO A 17 4.568 9.812 0.496 1.00 0.00 C ATOM 0 HA PRO A 17 3.260 9.309 3.196 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.748 11.985 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.209 11.465 2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.667 11.708 0.048 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.191 11.824 0.906 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.627 9.648 -0.580 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.516 9.483 0.921 1.00 0.00 H new ATOM 253 N ARG A 18 0.900 9.485 3.526 1.00 0.00 N ATOM 254 CA ARG A 18 -0.535 9.468 3.798 1.00 0.00 C ATOM 255 C ARG A 18 -1.249 8.403 2.951 1.00 0.00 C ATOM 256 O ARG A 18 -2.445 8.512 2.679 1.00 0.00 O ATOM 257 CB ARG A 18 -1.127 10.858 3.539 1.00 0.00 C ATOM 258 CG ARG A 18 -2.506 11.089 4.145 1.00 0.00 C ATOM 259 CD ARG A 18 -3.156 12.338 3.574 1.00 0.00 C ATOM 260 NE ARG A 18 -3.527 12.165 2.168 1.00 0.00 N ATOM 261 CZ ARG A 18 -4.052 13.124 1.408 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.232 14.346 1.900 1.00 0.00 N ATOM 263 NH2 ARG A 18 -4.388 12.858 0.150 1.00 0.00 N ATOM 0 H ARG A 18 1.467 9.166 4.311 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.687 9.208 4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.442 11.608 3.934 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.188 11.017 2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.141 10.224 3.951 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.419 11.184 5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.044 12.584 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.470 13.180 3.668 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.373 11.250 1.743 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.968 14.552 2.863 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.635 15.077 1.314 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.243 11.922 -0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.791 13.589 -0.436 1.00 0.00 H new ATOM 277 N CYS A 19 -0.517 7.370 2.549 1.00 0.00 N ATOM 278 CA CYS A 19 -1.076 6.279 1.754 1.00 0.00 C ATOM 279 C CYS A 19 -0.290 5.002 2.018 1.00 0.00 C ATOM 280 O CYS A 19 0.900 5.057 2.328 1.00 0.00 O ATOM 281 CB CYS A 19 -1.044 6.612 0.259 1.00 0.00 C ATOM 282 SG CYS A 19 -2.074 5.512 -0.776 1.00 0.00 S ATOM 0 H CYS A 19 0.475 7.264 2.763 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.116 6.137 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.378 7.640 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.013 6.561 -0.091 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.982 5.876 -2.021 1.00 0.00 H new ATOM 287 N SER A 20 -0.946 3.859 1.916 1.00 0.00 N ATOM 288 CA SER A 20 -0.282 2.595 2.159 1.00 0.00 C ATOM 289 C SER A 20 -0.896 1.464 1.370 1.00 0.00 C ATOM 290 O SER A 20 -2.105 1.421 1.138 1.00 0.00 O ATOM 291 CB SER A 20 -0.316 2.260 3.643 1.00 0.00 C ATOM 292 OG SER A 20 -1.486 2.779 4.252 1.00 0.00 O ATOM 0 H SER A 20 -1.932 3.782 1.668 1.00 0.00 H new ATOM 0 HA SER A 20 0.750 2.707 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.281 1.179 3.777 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.567 2.671 4.133 1.00 0.00 H new ATOM 0 HG SER A 20 -1.488 2.550 5.205 1.00 0.00 H new ATOM 298 N CYS A 21 -0.050 0.532 0.987 1.00 0.00 N ATOM 299 CA CYS A 21 -0.501 -0.629 0.262 1.00 0.00 C ATOM 300 C CYS A 21 -1.107 -1.604 1.262 1.00 0.00 C ATOM 301 O CYS A 21 -0.413 -2.418 1.869 1.00 0.00 O ATOM 302 CB CYS A 21 0.642 -1.266 -0.547 1.00 0.00 C ATOM 303 SG CYS A 21 0.202 -2.847 -1.331 1.00 0.00 S ATOM 0 H CYS A 21 0.954 0.559 1.167 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.258 -0.343 -0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.961 -0.566 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.496 -1.424 0.112 1.00 0.00 H new ATOM 308 N SER A 22 -2.412 -1.491 1.433 1.00 0.00 N ATOM 309 CA SER A 22 -3.151 -2.330 2.347 1.00 0.00 C ATOM 310 C SER A 22 -3.575 -3.560 1.585 1.00 0.00 C ATOM 311 O SER A 22 -4.712 -3.642 1.116 1.00 0.00 O ATOM 312 CB SER A 22 -4.371 -1.568 2.894 1.00 0.00 C ATOM 313 OG SER A 22 -5.035 -2.290 3.923 1.00 0.00 O ATOM 0 H SER A 22 -2.988 -0.810 0.937 1.00 0.00 H new ATOM 0 HA SER A 22 -2.537 -2.614 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.050 -0.600 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.070 -1.371 2.081 1.00 0.00 H new ATOM 0 HG SER A 22 -5.949 -1.951 4.023 1.00 0.00 H new ATOM 319 N TYR A 23 -2.616 -4.466 1.410 1.00 0.00 N ATOM 320 CA TYR A 23 -2.806 -5.687 0.642 1.00 0.00 C ATOM 321 C TYR A 23 -4.219 -6.245 0.792 1.00 0.00 C ATOM 322 O TYR A 23 -4.738 -6.430 1.897 1.00 0.00 O ATOM 323 CB TYR A 23 -1.736 -6.734 1.009 1.00 0.00 C ATOM 324 CG TYR A 23 -2.052 -7.601 2.211 1.00 0.00 C ATOM 325 CD1 TYR A 23 -2.822 -8.752 2.075 1.00 0.00 C ATOM 326 CD2 TYR A 23 -1.565 -7.282 3.472 1.00 0.00 C ATOM 327 CE1 TYR A 23 -3.104 -9.554 3.163 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.840 -8.083 4.564 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.610 -9.216 4.405 1.00 0.00 C ATOM 330 OH TYR A 23 -2.888 -10.014 5.491 1.00 0.00 O ATOM 0 H TYR A 23 -1.679 -4.370 1.802 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.683 -5.436 -0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.578 -7.383 0.147 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.795 -6.216 1.195 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.205 -9.023 1.102 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.963 -6.395 3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.708 -10.441 3.042 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.453 -7.823 5.538 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.465 -9.637 6.291 1.00 0.00 H new ATOM 340 N PRO A 24 -4.860 -6.485 -0.350 1.00 0.00 N ATOM 341 CA PRO A 24 -4.258 -6.266 -1.649 1.00 0.00 C ATOM 342 C PRO A 24 -4.725 -4.977 -2.354 1.00 0.00 C ATOM 343 O PRO A 24 -5.021 -5.013 -3.550 1.00 0.00 O ATOM 344 CB PRO A 24 -4.768 -7.495 -2.393 1.00 0.00 C ATOM 345 CG PRO A 24 -6.144 -7.735 -1.833 1.00 0.00 C ATOM 346 CD PRO A 24 -6.211 -7.025 -0.493 1.00 0.00 C ATOM 0 HA PRO A 24 -3.176 -6.141 -1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.803 -7.321 -3.468 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.118 -8.355 -2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.908 -7.352 -2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.330 -8.802 -1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.965 -6.238 -0.489 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.461 -7.710 0.317 1.00 0.00 H new ATOM 354 N VAL A 25 -4.796 -3.838 -1.645 1.00 0.00 N ATOM 355 CA VAL A 25 -5.243 -2.591 -2.278 1.00 0.00 C ATOM 356 C VAL A 25 -4.585 -1.368 -1.644 1.00 0.00 C ATOM 357 O VAL A 25 -4.458 -1.277 -0.426 1.00 0.00 O ATOM 358 CB VAL A 25 -6.774 -2.375 -2.169 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.239 -1.325 -3.166 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.562 -3.666 -2.350 1.00 0.00 C ATOM 0 H VAL A 25 -4.556 -3.756 -0.657 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.955 -2.695 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.971 -2.020 -1.157 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.316 -1.188 -3.074 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.734 -0.381 -2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.000 -1.653 -4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.628 -3.457 -2.264 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.353 -4.085 -3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.270 -4.381 -1.581 1.00 0.00 H new ATOM 370 N CYS A 26 -4.216 -0.412 -2.477 1.00 0.00 N ATOM 371 CA CYS A 26 -3.627 0.825 -2.017 1.00 0.00 C ATOM 372 C CYS A 26 -4.711 1.707 -1.409 1.00 0.00 C ATOM 373 O CYS A 26 -5.777 1.879 -2.002 1.00 0.00 O ATOM 374 CB CYS A 26 -2.965 1.536 -3.189 1.00 0.00 C ATOM 375 SG CYS A 26 -1.502 0.680 -3.848 1.00 0.00 S ATOM 0 H CYS A 26 -4.318 -0.474 -3.490 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.873 0.616 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.696 1.652 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.675 2.539 -2.875 1.00 0.00 H new ATOM 380 N LYS A 27 -4.455 2.240 -0.228 1.00 0.00 N ATOM 381 CA LYS A 27 -5.433 3.069 0.453 1.00 0.00 C ATOM 382 C LYS A 27 -4.742 4.100 1.333 1.00 0.00 C ATOM 383 O LYS A 27 -5.380 5.118 1.668 1.00 0.00 O ATOM 384 CB LYS A 27 -6.342 2.161 1.290 1.00 0.00 C ATOM 385 CG LYS A 27 -7.289 2.882 2.238 1.00 0.00 C ATOM 386 CD LYS A 27 -7.853 1.913 3.265 1.00 0.00 C ATOM 387 CE LYS A 27 -6.740 1.308 4.110 1.00 0.00 C ATOM 388 NZ LYS A 27 -7.206 0.142 4.910 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.564 3.893 1.673 1.00 0.00 O ATOM 0 H LYS A 27 -3.579 2.114 0.279 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.031 3.612 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.933 1.543 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.716 1.486 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.761 3.691 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.103 3.337 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.563 2.432 3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.403 1.120 2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.922 0.996 3.460 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.341 2.069 4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.414 -0.235 5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.968 0.443 5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.562 -0.597 4.271 1.00 0.00 H new