USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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 Single : A 8 THR OG1 : rot 180:sc= 0.0316 USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0212 (180deg=-0.22) USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= 3.5 (180deg=2.15) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 19 CYS SG : rot 20:sc= 0.416 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 120:sc= 0.573 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= -0.0155 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.391 2.190 -6.765 1.00 0.00 N ATOM 72 CA GLU A 7 -4.932 0.939 -7.350 1.00 0.00 C ATOM 73 C GLU A 7 -4.774 -0.134 -6.280 1.00 0.00 C ATOM 74 O GLU A 7 -4.629 0.162 -5.091 1.00 0.00 O ATOM 75 CB GLU A 7 -3.597 1.140 -8.071 1.00 0.00 C ATOM 76 CG GLU A 7 -2.502 1.662 -7.162 1.00 0.00 C ATOM 77 CD GLU A 7 -1.267 2.100 -7.919 1.00 0.00 C ATOM 78 OE1 GLU A 7 -0.523 1.225 -8.412 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.038 3.320 -8.036 1.00 0.00 O ATOM 0 HA GLU A 7 -5.683 0.613 -8.070 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.279 0.192 -8.505 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.738 1.837 -8.897 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.886 2.503 -6.585 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.228 0.885 -6.448 1.00 0.00 H new ATOM 86 N THR A 8 -4.787 -1.375 -6.718 1.00 0.00 N ATOM 87 CA THR A 8 -4.629 -2.516 -5.833 1.00 0.00 C ATOM 88 C THR A 8 -3.148 -2.832 -5.647 1.00 0.00 C ATOM 89 O THR A 8 -2.295 -2.250 -6.326 1.00 0.00 O ATOM 90 CB THR A 8 -5.361 -3.749 -6.391 1.00 0.00 C ATOM 91 OG1 THR A 8 -5.088 -3.879 -7.792 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.863 -3.639 -6.167 1.00 0.00 C ATOM 0 H THR A 8 -4.908 -1.625 -7.700 1.00 0.00 H new ATOM 0 HA THR A 8 -5.068 -2.263 -4.868 1.00 0.00 H new ATOM 0 HB THR A 8 -5.000 -4.632 -5.864 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.554 -4.666 -8.144 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.357 -4.523 -6.571 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.067 -3.565 -5.099 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.242 -2.750 -6.671 1.00 0.00 H new ATOM 100 N CYS A 9 -2.825 -3.743 -4.740 1.00 0.00 N ATOM 101 CA CYS A 9 -1.443 -4.095 -4.515 1.00 0.00 C ATOM 102 C CYS A 9 -1.292 -5.518 -3.994 1.00 0.00 C ATOM 103 O CYS A 9 -1.498 -5.794 -2.817 1.00 0.00 O ATOM 104 CB CYS A 9 -0.771 -3.097 -3.565 1.00 0.00 C ATOM 105 SG CYS A 9 -1.500 -2.992 -1.900 1.00 0.00 S ATOM 0 H CYS A 9 -3.497 -4.243 -4.158 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.940 -4.048 -5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.281 -3.367 -3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.805 -2.108 -4.021 1.00 0.00 H new ATOM 110 N PHE A 10 -0.894 -6.410 -4.887 1.00 0.00 N ATOM 111 CA PHE A 10 -0.655 -7.803 -4.532 1.00 0.00 C ATOM 112 C PHE A 10 0.601 -7.866 -3.668 1.00 0.00 C ATOM 113 O PHE A 10 0.793 -8.770 -2.858 1.00 0.00 O ATOM 114 CB PHE A 10 -0.490 -8.660 -5.788 1.00 0.00 C ATOM 115 CG PHE A 10 -1.782 -8.957 -6.504 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.642 -7.936 -6.879 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.134 -10.265 -6.798 1.00 0.00 C ATOM 118 CE1 PHE A 10 -3.827 -8.214 -7.533 1.00 0.00 C ATOM 119 CE2 PHE A 10 -3.318 -10.548 -7.452 1.00 0.00 C ATOM 120 CZ PHE A 10 -4.165 -9.522 -7.820 1.00 0.00 C ATOM 0 H PHE A 10 -0.728 -6.194 -5.870 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.507 -8.197 -3.978 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.185 -8.151 -6.476 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.015 -9.602 -5.513 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.383 -6.911 -6.657 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.476 -11.072 -6.513 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.488 -7.409 -7.819 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.581 -11.572 -7.675 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.090 -9.742 -8.332 1.00 0.00 H new ATOM 130 N LYS A 11 1.430 -6.845 -3.841 1.00 0.00 N ATOM 131 CA LYS A 11 2.657 -6.679 -3.088 1.00 0.00 C ATOM 132 C LYS A 11 2.577 -5.330 -2.389 1.00 0.00 C ATOM 133 O LYS A 11 1.761 -4.497 -2.776 1.00 0.00 O ATOM 134 CB LYS A 11 3.882 -6.742 -4.010 1.00 0.00 C ATOM 135 CG LYS A 11 4.001 -8.048 -4.786 1.00 0.00 C ATOM 136 CD LYS A 11 4.185 -9.243 -3.861 1.00 0.00 C ATOM 137 CE LYS A 11 5.546 -9.229 -3.181 1.00 0.00 C ATOM 138 NZ LYS A 11 6.660 -9.391 -4.158 1.00 0.00 N ATOM 0 H LYS A 11 1.263 -6.101 -4.519 1.00 0.00 H new ATOM 0 HA LYS A 11 2.768 -7.483 -2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.836 -5.913 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.783 -6.602 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.107 -8.193 -5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.845 -7.987 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.401 -9.240 -3.104 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.074 -10.165 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.672 -8.291 -2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.591 -10.030 -2.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.535 -9.630 -3.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.428 -10.154 -4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.795 -8.502 -4.681 1.00 0.00 H new ATOM 152 N PHE A 12 3.398 -5.105 -1.378 1.00 0.00 N ATOM 153 CA PHE A 12 3.362 -3.845 -0.637 1.00 0.00 C ATOM 154 C PHE A 12 4.166 -2.772 -1.345 1.00 0.00 C ATOM 155 O PHE A 12 5.126 -2.226 -0.808 1.00 0.00 O ATOM 156 CB PHE A 12 3.882 -4.042 0.792 1.00 0.00 C ATOM 157 CG PHE A 12 2.925 -4.769 1.700 1.00 0.00 C ATOM 158 CD1 PHE A 12 2.416 -6.013 1.355 1.00 0.00 C ATOM 159 CD2 PHE A 12 2.537 -4.204 2.903 1.00 0.00 C ATOM 160 CE1 PHE A 12 1.539 -6.674 2.191 1.00 0.00 C ATOM 161 CE2 PHE A 12 1.660 -4.861 3.744 1.00 0.00 C ATOM 162 CZ PHE A 12 1.160 -6.098 3.388 1.00 0.00 C ATOM 0 H PHE A 12 4.096 -5.771 -1.048 1.00 0.00 H new ATOM 0 HA PHE A 12 2.324 -3.517 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.820 -4.596 0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.105 -3.066 1.224 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.710 -6.469 0.421 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.925 -3.237 3.188 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.149 -7.641 1.909 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.366 -4.408 4.679 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.474 -6.614 4.044 1.00 0.00 H new ATOM 172 N LYS A 13 3.750 -2.473 -2.566 1.00 0.00 N ATOM 173 CA LYS A 13 4.414 -1.461 -3.372 1.00 0.00 C ATOM 174 C LYS A 13 3.767 -0.084 -3.217 1.00 0.00 C ATOM 175 O LYS A 13 3.853 0.758 -4.106 1.00 0.00 O ATOM 176 CB LYS A 13 4.466 -1.888 -4.854 1.00 0.00 C ATOM 177 CG LYS A 13 3.132 -2.344 -5.452 1.00 0.00 C ATOM 178 CD LYS A 13 2.185 -1.180 -5.722 1.00 0.00 C ATOM 179 CE LYS A 13 0.937 -1.629 -6.465 1.00 0.00 C ATOM 180 NZ LYS A 13 -0.097 -0.559 -6.519 1.00 0.00 N ATOM 0 H LYS A 13 2.953 -2.918 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 13 5.436 -1.374 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.842 -1.051 -5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.187 -2.699 -4.956 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.319 -2.880 -6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.653 -3.047 -4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.899 -0.717 -4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.702 -0.419 -6.306 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.206 -1.924 -7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.521 -2.510 -5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.037 -0.990 -6.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.072 -0.008 -5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.095 0.069 -7.326 1.00 0.00 H new ATOM 194 N CYS A 14 3.157 0.156 -2.070 1.00 0.00 N ATOM 195 CA CYS A 14 2.540 1.444 -1.795 1.00 0.00 C ATOM 196 C CYS A 14 2.864 1.861 -0.373 1.00 0.00 C ATOM 197 O CYS A 14 2.535 1.159 0.583 1.00 0.00 O ATOM 198 CB CYS A 14 1.018 1.406 -1.997 1.00 0.00 C ATOM 199 SG CYS A 14 0.481 1.151 -3.724 1.00 0.00 S ATOM 0 H CYS A 14 3.075 -0.523 -1.313 1.00 0.00 H new ATOM 0 HA CYS A 14 2.944 2.170 -2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.604 0.608 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.594 2.342 -1.634 1.00 0.00 H new ATOM 204 N TYR A 15 3.527 2.994 -0.253 1.00 0.00 N ATOM 205 CA TYR A 15 3.930 3.535 1.035 1.00 0.00 C ATOM 206 C TYR A 15 4.244 5.010 0.865 1.00 0.00 C ATOM 207 O TYR A 15 5.110 5.577 1.528 1.00 0.00 O ATOM 208 CB TYR A 15 5.133 2.757 1.594 1.00 0.00 C ATOM 209 CG TYR A 15 6.142 2.334 0.544 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.990 3.259 -0.051 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.235 1.003 0.140 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.905 2.874 -1.013 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.148 0.613 -0.820 1.00 0.00 C ATOM 214 CZ TYR A 15 7.980 1.551 -1.393 1.00 0.00 C ATOM 215 OH TYR A 15 8.890 1.166 -2.351 1.00 0.00 O ATOM 0 H TYR A 15 3.804 3.570 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 15 3.120 3.428 1.757 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.637 3.374 2.338 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.769 1.869 2.110 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.934 4.297 0.243 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.583 0.266 0.585 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.558 3.606 -1.465 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.210 -0.422 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 15 8.816 0.201 -2.504 1.00 0.00 H new ATOM 225 N THR A 16 3.499 5.612 -0.045 1.00 0.00 N ATOM 226 CA THR A 16 3.618 7.019 -0.365 1.00 0.00 C ATOM 227 C THR A 16 2.801 7.852 0.623 1.00 0.00 C ATOM 228 O THR A 16 2.013 7.300 1.391 1.00 0.00 O ATOM 229 CB THR A 16 3.117 7.251 -1.801 1.00 0.00 C ATOM 230 OG1 THR A 16 2.541 6.034 -2.296 1.00 0.00 O ATOM 231 CG2 THR A 16 4.253 7.689 -2.712 1.00 0.00 C ATOM 0 H THR A 16 2.785 5.128 -0.589 1.00 0.00 H new ATOM 0 HA THR A 16 4.662 7.325 -0.292 1.00 0.00 H new ATOM 0 HB THR A 16 2.369 8.044 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.217 6.173 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.871 7.846 -3.721 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.682 8.619 -2.338 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.022 6.917 -2.732 1.00 0.00 H new ATOM 239 N PRO A 17 2.978 9.187 0.640 1.00 0.00 N ATOM 240 CA PRO A 17 2.239 10.050 1.560 1.00 0.00 C ATOM 241 C PRO A 17 0.727 9.828 1.476 1.00 0.00 C ATOM 242 O PRO A 17 0.122 10.021 0.422 1.00 0.00 O ATOM 243 CB PRO A 17 2.599 11.464 1.096 1.00 0.00 C ATOM 244 CG PRO A 17 3.918 11.316 0.423 1.00 0.00 C ATOM 245 CD PRO A 17 3.907 9.953 -0.210 1.00 0.00 C ATOM 0 HA PRO A 17 2.499 9.852 2.600 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.848 11.860 0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.659 12.154 1.938 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.063 12.094 -0.327 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.734 11.407 1.139 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.565 9.993 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.902 9.507 -0.221 1.00 0.00 H new ATOM 253 N ARG A 18 0.141 9.433 2.608 1.00 0.00 N ATOM 254 CA ARG A 18 -1.279 9.180 2.736 1.00 0.00 C ATOM 255 C ARG A 18 -1.765 8.045 1.826 1.00 0.00 C ATOM 256 O ARG A 18 -2.930 8.028 1.430 1.00 0.00 O ATOM 257 CB ARG A 18 -2.052 10.455 2.452 1.00 0.00 C ATOM 258 CG ARG A 18 -1.606 11.653 3.277 1.00 0.00 C ATOM 259 CD ARG A 18 -2.301 12.929 2.822 1.00 0.00 C ATOM 260 NE ARG A 18 -3.754 12.871 3.009 1.00 0.00 N ATOM 261 CZ ARG A 18 -4.370 12.967 4.191 1.00 0.00 C ATOM 262 NH1 ARG A 18 -3.665 13.181 5.300 1.00 0.00 N ATOM 263 NH2 ARG A 18 -5.693 12.866 4.260 1.00 0.00 N ATOM 0 H ARG A 18 0.658 9.280 3.474 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.461 8.856 3.761 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.952 10.699 1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.111 10.274 2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.824 11.473 4.330 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.526 11.774 3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.899 13.776 3.378 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.080 13.105 1.769 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.335 12.749 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.650 13.272 5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.140 13.254 6.200 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.238 12.715 3.411 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.164 12.939 5.162 1.00 0.00 H new ATOM 277 N CYS A 19 -0.879 7.101 1.515 1.00 0.00 N ATOM 278 CA CYS A 19 -1.211 5.969 0.674 1.00 0.00 C ATOM 279 C CYS A 19 -0.361 4.760 1.069 1.00 0.00 C ATOM 280 O CYS A 19 0.845 4.728 0.815 1.00 0.00 O ATOM 281 CB CYS A 19 -0.952 6.329 -0.782 1.00 0.00 C ATOM 282 SG CYS A 19 -2.224 7.390 -1.548 1.00 0.00 S ATOM 0 H CYS A 19 0.087 7.106 1.842 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.264 5.718 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.011 6.834 -0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.871 5.408 -1.360 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.900 7.998 -0.618 1.00 0.00 H new ATOM 287 N SER A 20 -0.978 3.773 1.701 1.00 0.00 N ATOM 288 CA SER A 20 -0.259 2.588 2.142 1.00 0.00 C ATOM 289 C SER A 20 -0.852 1.330 1.540 1.00 0.00 C ATOM 290 O SER A 20 -2.060 1.201 1.425 1.00 0.00 O ATOM 291 CB SER A 20 -0.300 2.500 3.666 1.00 0.00 C ATOM 292 OG SER A 20 -0.802 3.701 4.231 1.00 0.00 O ATOM 0 H SER A 20 -1.974 3.769 1.920 1.00 0.00 H new ATOM 0 HA SER A 20 0.774 2.671 1.805 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.927 1.661 3.969 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.701 2.304 4.050 1.00 0.00 H new ATOM 0 HG SER A 20 -0.821 3.620 5.207 1.00 0.00 H new ATOM 298 N CYS A 21 -0.004 0.393 1.154 1.00 0.00 N ATOM 299 CA CYS A 21 -0.493 -0.841 0.575 1.00 0.00 C ATOM 300 C CYS A 21 -1.115 -1.726 1.644 1.00 0.00 C ATOM 301 O CYS A 21 -0.451 -2.562 2.259 1.00 0.00 O ATOM 302 CB CYS A 21 0.599 -1.599 -0.189 1.00 0.00 C ATOM 303 SG CYS A 21 0.095 -3.281 -0.675 1.00 0.00 S ATOM 0 H CYS A 21 1.011 0.462 1.230 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.261 -0.572 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.868 -1.035 -1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.493 -1.659 0.431 1.00 0.00 H new ATOM 308 N SER A 22 -2.405 -1.540 1.831 1.00 0.00 N ATOM 309 CA SER A 22 -3.177 -2.298 2.767 1.00 0.00 C ATOM 310 C SER A 22 -3.699 -3.519 2.033 1.00 0.00 C ATOM 311 O SER A 22 -4.860 -3.557 1.621 1.00 0.00 O ATOM 312 CB SER A 22 -4.312 -1.427 3.298 1.00 0.00 C ATOM 313 OG SER A 22 -3.802 -0.295 3.989 1.00 0.00 O ATOM 0 H SER A 22 -2.948 -0.842 1.322 1.00 0.00 H new ATOM 0 HA SER A 22 -2.583 -2.619 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.942 -1.100 2.471 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.943 -2.013 3.967 1.00 0.00 H new ATOM 0 HG SER A 22 -4.120 0.524 3.555 1.00 0.00 H new ATOM 319 N TYR A 23 -2.782 -4.469 1.822 1.00 0.00 N ATOM 320 CA TYR A 23 -3.030 -5.709 1.083 1.00 0.00 C ATOM 321 C TYR A 23 -4.492 -6.145 1.119 1.00 0.00 C ATOM 322 O TYR A 23 -5.068 -6.363 2.187 1.00 0.00 O ATOM 323 CB TYR A 23 -2.145 -6.827 1.642 1.00 0.00 C ATOM 324 CG TYR A 23 -2.211 -8.117 0.853 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.894 -8.143 -0.499 1.00 0.00 C ATOM 326 CD2 TYR A 23 -2.585 -9.308 1.462 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.951 -9.318 -1.223 1.00 0.00 C ATOM 328 CE2 TYR A 23 -2.643 -10.487 0.745 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.326 -10.486 -0.597 1.00 0.00 C ATOM 330 OH TYR A 23 -2.384 -11.659 -1.316 1.00 0.00 O ATOM 0 H TYR A 23 -1.826 -4.394 2.169 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.784 -5.512 0.040 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.112 -6.481 1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.438 -7.028 2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.598 -7.229 -0.993 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.834 -9.312 2.513 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.703 -9.321 -2.274 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.935 -11.405 1.233 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.664 -12.390 -0.727 1.00 0.00 H new ATOM 340 N PRO A 24 -5.113 -6.263 -0.065 1.00 0.00 N ATOM 341 CA PRO A 24 -4.469 -6.018 -1.346 1.00 0.00 C ATOM 342 C PRO A 24 -4.859 -4.686 -2.006 1.00 0.00 C ATOM 343 O PRO A 24 -5.063 -4.643 -3.224 1.00 0.00 O ATOM 344 CB PRO A 24 -5.038 -7.179 -2.158 1.00 0.00 C ATOM 345 CG PRO A 24 -6.429 -7.386 -1.614 1.00 0.00 C ATOM 346 CD PRO A 24 -6.498 -6.675 -0.274 1.00 0.00 C ATOM 0 HA PRO A 24 -3.384 -5.955 -1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.061 -6.944 -3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.431 -8.077 -2.043 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.174 -6.985 -2.301 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.642 -8.449 -1.497 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.176 -5.822 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.849 -7.336 0.519 1.00 0.00 H new ATOM 354 N VAL A 25 -4.969 -3.598 -1.241 1.00 0.00 N ATOM 355 CA VAL A 25 -5.343 -2.313 -1.829 1.00 0.00 C ATOM 356 C VAL A 25 -4.484 -1.195 -1.269 1.00 0.00 C ATOM 357 O VAL A 25 -4.201 -1.155 -0.080 1.00 0.00 O ATOM 358 CB VAL A 25 -6.823 -1.949 -1.574 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.280 -0.853 -2.525 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.730 -3.169 -1.681 1.00 0.00 C ATOM 0 H VAL A 25 -4.808 -3.580 -0.234 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.187 -2.420 -2.903 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.897 -1.574 -0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.325 -0.612 -2.328 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.668 0.037 -2.376 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.175 -1.197 -3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.762 -2.872 -1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.649 -3.596 -2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.428 -3.913 -0.944 1.00 0.00 H new ATOM 370 N CYS A 26 -4.077 -0.288 -2.132 1.00 0.00 N ATOM 371 CA CYS A 26 -3.260 0.828 -1.732 1.00 0.00 C ATOM 372 C CYS A 26 -4.118 1.948 -1.149 1.00 0.00 C ATOM 373 O CYS A 26 -4.736 2.711 -1.876 1.00 0.00 O ATOM 374 CB CYS A 26 -2.472 1.319 -2.940 1.00 0.00 C ATOM 375 SG CYS A 26 -1.256 0.109 -3.566 1.00 0.00 S ATOM 0 H CYS A 26 -4.305 -0.307 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.567 0.510 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.169 1.567 -3.740 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.952 2.239 -2.673 1.00 0.00 H new ATOM 380 N LYS A 27 -4.140 2.038 0.165 1.00 0.00 N ATOM 381 CA LYS A 27 -4.890 3.058 0.861 1.00 0.00 C ATOM 382 C LYS A 27 -4.239 3.282 2.221 1.00 0.00 C ATOM 383 O LYS A 27 -4.447 2.435 3.115 1.00 0.00 O ATOM 384 CB LYS A 27 -6.360 2.643 1.017 1.00 0.00 C ATOM 385 CG LYS A 27 -7.305 3.804 1.303 1.00 0.00 C ATOM 386 CD LYS A 27 -7.100 4.381 2.696 1.00 0.00 C ATOM 387 CE LYS A 27 -7.917 5.642 2.901 1.00 0.00 C ATOM 388 NZ LYS A 27 -9.369 5.394 2.700 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.507 4.276 2.377 1.00 0.00 O ATOM 0 H LYS A 27 -3.635 1.401 0.781 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.877 3.985 0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.684 2.141 0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.438 1.917 1.826 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.151 4.587 0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.336 3.465 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.381 3.639 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.043 4.602 2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.749 6.025 3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.579 6.411 2.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.910 6.226 3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.555 5.217 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.660 4.565 3.256 1.00 0.00 H new