USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot -7:sc= -0.778 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= -0.343 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -3.3! C(o=-8.2!,f=-14!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -3.74! C(o=-8.2!,f=-13!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.792 K(o=-0.79,f=-0.0094) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= 0.267 (180deg=0.0714) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -5.77 K(o=-5.8,f=-4.8!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.199 K(o=-0.2,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.113 -5.862 -1.385 1.00 0.00 N ATOM 108 CA PHE A 10 -6.985 -5.048 -1.822 1.00 0.00 C ATOM 109 C PHE A 10 -5.671 -5.604 -1.279 1.00 0.00 C ATOM 110 O PHE A 10 -5.443 -5.620 -0.069 1.00 0.00 O ATOM 111 CB PHE A 10 -7.167 -3.599 -1.364 1.00 0.00 C ATOM 112 CG PHE A 10 -8.130 -2.819 -2.213 1.00 0.00 C ATOM 113 CD1 PHE A 10 -7.688 -2.132 -3.332 1.00 0.00 C ATOM 114 CD2 PHE A 10 -9.477 -2.772 -1.890 1.00 0.00 C ATOM 115 CE1 PHE A 10 -8.572 -1.414 -4.115 1.00 0.00 C ATOM 116 CE2 PHE A 10 -10.365 -2.056 -2.670 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.912 -1.375 -3.783 1.00 0.00 C ATOM 0 HA PHE A 10 -6.949 -5.076 -2.911 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.518 -3.594 -0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.199 -3.099 -1.374 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.641 -2.158 -3.595 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.836 -3.301 -1.019 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.215 -0.884 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.413 -2.029 -2.409 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.604 -0.813 -4.392 1.00 0.00 H new ATOM 127 N THR A 11 -4.810 -6.059 -2.183 1.00 0.00 N ATOM 128 CA THR A 11 -3.520 -6.617 -1.797 1.00 0.00 C ATOM 129 C THR A 11 -2.399 -5.605 -2.003 1.00 0.00 C ATOM 130 O THR A 11 -2.431 -4.810 -2.943 1.00 0.00 O ATOM 131 CB THR A 11 -3.198 -7.893 -2.597 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.382 -8.681 -2.762 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.129 -8.717 -1.895 1.00 0.00 C ATOM 0 H THR A 11 -4.983 -6.052 -3.188 1.00 0.00 H new ATOM 0 HA THR A 11 -3.588 -6.868 -0.739 1.00 0.00 H new ATOM 0 HB THR A 11 -2.821 -7.595 -3.575 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.168 -9.489 -3.273 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.918 -9.613 -2.479 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.219 -8.125 -1.798 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.483 -9.004 -0.905 1.00 0.00 H new ATOM 141 N CYS A 12 -1.408 -5.639 -1.119 1.00 0.00 N ATOM 142 CA CYS A 12 -0.275 -4.725 -1.204 1.00 0.00 C ATOM 143 C CYS A 12 0.926 -5.406 -1.853 1.00 0.00 C ATOM 144 O CYS A 12 1.447 -6.393 -1.335 1.00 0.00 O ATOM 145 CB CYS A 12 0.103 -4.218 0.190 1.00 0.00 C ATOM 146 SG CYS A 12 1.208 -2.770 0.179 1.00 0.00 S ATOM 0 H CYS A 12 -1.366 -6.290 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.569 -3.878 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.808 -3.963 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.585 -5.026 0.740 1.00 0.00 H new ATOM 0 HG CYS A 12 1.589 -2.524 -1.039 1.00 0.00 H new ATOM 151 N GLU A 13 1.361 -4.870 -2.989 1.00 0.00 N ATOM 152 CA GLU A 13 2.501 -5.426 -3.708 1.00 0.00 C ATOM 153 C GLU A 13 3.814 -5.001 -3.059 1.00 0.00 C ATOM 154 O GLU A 13 4.892 -5.209 -3.618 1.00 0.00 O ATOM 155 CB GLU A 13 2.475 -4.981 -5.172 1.00 0.00 C ATOM 156 CG GLU A 13 2.438 -3.472 -5.349 1.00 0.00 C ATOM 157 CD GLU A 13 3.055 -3.023 -6.659 1.00 0.00 C ATOM 158 OE1 GLU A 13 4.279 -2.774 -6.683 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.315 -2.920 -7.659 1.00 0.00 O ATOM 0 H GLU A 13 0.941 -4.052 -3.431 1.00 0.00 H new ATOM 0 HA GLU A 13 2.430 -6.513 -3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.355 -5.376 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.603 -5.417 -5.660 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.404 -3.130 -5.303 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.968 -3.000 -4.522 1.00 0.00 H new ATOM 166 N TYR A 14 3.717 -4.404 -1.877 1.00 0.00 N ATOM 167 CA TYR A 14 4.896 -3.946 -1.152 1.00 0.00 C ATOM 168 C TYR A 14 5.236 -4.896 -0.008 1.00 0.00 C ATOM 169 O TYR A 14 6.403 -5.207 0.232 1.00 0.00 O ATOM 170 CB TYR A 14 4.670 -2.535 -0.607 1.00 0.00 C ATOM 171 CG TYR A 14 4.216 -1.546 -1.657 1.00 0.00 C ATOM 172 CD1 TYR A 14 4.751 -1.569 -2.939 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.253 -0.587 -1.367 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.341 -0.667 -3.901 1.00 0.00 C ATOM 175 CE2 TYR A 14 2.836 0.318 -2.323 1.00 0.00 C ATOM 176 CZ TYR A 14 3.382 0.274 -3.589 1.00 0.00 C ATOM 177 OH TYR A 14 2.970 1.175 -4.544 1.00 0.00 O ATOM 0 H TYR A 14 2.833 -4.226 -1.400 1.00 0.00 H new ATOM 0 HA TYR A 14 5.735 -3.930 -1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.925 -2.576 0.187 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.596 -2.176 -0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.501 -2.305 -3.188 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.823 -0.549 -0.377 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.769 -0.698 -4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.086 1.057 -2.081 1.00 0.00 H new ATOM 0 HH TYR A 14 2.289 1.768 -4.162 1.00 0.00 H new ATOM 187 N CYS A 15 4.206 -5.356 0.696 1.00 0.00 N ATOM 188 CA CYS A 15 4.393 -6.272 1.815 1.00 0.00 C ATOM 189 C CYS A 15 3.447 -7.464 1.705 1.00 0.00 C ATOM 190 O CYS A 15 3.274 -8.222 2.658 1.00 0.00 O ATOM 191 CB CYS A 15 4.162 -5.544 3.140 1.00 0.00 C ATOM 192 SG CYS A 15 2.498 -4.820 3.311 1.00 0.00 S ATOM 0 H CYS A 15 3.234 -5.109 0.511 1.00 0.00 H new ATOM 0 HA CYS A 15 5.418 -6.640 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.329 -6.243 3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.903 -4.751 3.241 1.00 0.00 H new ATOM 0 HG CYS A 15 2.183 -4.193 2.217 1.00 0.00 H new ATOM 197 N ASN A 16 2.837 -7.623 0.535 1.00 0.00 N ATOM 198 CA ASN A 16 1.909 -8.723 0.300 1.00 0.00 C ATOM 199 C ASN A 16 0.862 -8.797 1.407 1.00 0.00 C ATOM 200 O ASN A 16 0.607 -9.864 1.966 1.00 0.00 O ATOM 201 CB ASN A 16 2.668 -10.049 0.211 1.00 0.00 C ATOM 202 CG ASN A 16 3.453 -10.180 -1.080 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.205 -11.082 -1.881 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.406 -9.279 -1.287 1.00 0.00 N ATOM 0 H ASN A 16 2.969 -7.004 -0.265 1.00 0.00 H new ATOM 0 HA ASN A 16 1.400 -8.540 -0.646 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.350 -10.132 1.058 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.961 -10.875 0.289 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.968 -9.317 -2.138 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.576 -8.549 -0.595 1.00 0.00 H new ATOM 211 N LYS A 17 0.257 -7.656 1.719 1.00 0.00 N ATOM 212 CA LYS A 17 -0.764 -7.589 2.757 1.00 0.00 C ATOM 213 C LYS A 17 -2.126 -7.249 2.160 1.00 0.00 C ATOM 214 O LYS A 17 -2.237 -6.374 1.301 1.00 0.00 O ATOM 215 CB LYS A 17 -0.383 -6.547 3.811 1.00 0.00 C ATOM 216 CG LYS A 17 -1.189 -6.654 5.093 1.00 0.00 C ATOM 217 CD LYS A 17 -0.963 -5.454 5.996 1.00 0.00 C ATOM 218 CE LYS A 17 -1.921 -5.457 7.178 1.00 0.00 C ATOM 219 NZ LYS A 17 -3.321 -5.168 6.758 1.00 0.00 N ATOM 0 H LYS A 17 0.457 -6.764 1.267 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.829 -8.569 3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.676 -6.653 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.517 -5.551 3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.249 -6.734 4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.913 -7.566 5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.065 -5.459 6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.094 -4.536 5.423 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.883 -6.427 7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.600 -4.714 7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.900 -4.961 7.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.330 -4.346 6.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.712 -5.994 6.263 1.00 0.00 H new ATOM 233 N VAL A 18 -3.160 -7.944 2.622 1.00 0.00 N ATOM 234 CA VAL A 18 -4.515 -7.714 2.135 1.00 0.00 C ATOM 235 C VAL A 18 -5.295 -6.812 3.086 1.00 0.00 C ATOM 236 O VAL A 18 -4.962 -6.701 4.266 1.00 0.00 O ATOM 237 CB VAL A 18 -5.281 -9.038 1.958 1.00 0.00 C ATOM 238 CG1 VAL A 18 -5.004 -9.636 0.587 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.911 -10.019 3.061 1.00 0.00 C ATOM 0 H VAL A 18 -3.085 -8.671 3.333 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.423 -7.224 1.166 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.349 -8.832 2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.554 -10.571 0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.323 -8.937 -0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.936 -9.829 0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.462 -10.949 2.920 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.841 -10.222 3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.165 -9.590 4.030 1.00 0.00 H new ATOM 249 N PHE A 19 -6.335 -6.170 2.565 1.00 0.00 N ATOM 250 CA PHE A 19 -7.163 -5.278 3.367 1.00 0.00 C ATOM 251 C PHE A 19 -8.643 -5.488 3.063 1.00 0.00 C ATOM 252 O PHE A 19 -9.003 -6.268 2.181 1.00 0.00 O ATOM 253 CB PHE A 19 -6.779 -3.820 3.106 1.00 0.00 C ATOM 254 CG PHE A 19 -5.329 -3.526 3.364 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.341 -4.113 2.590 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.953 -2.663 4.381 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.006 -3.845 2.826 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.619 -2.391 4.621 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.645 -2.982 3.842 1.00 0.00 C ATOM 0 H PHE A 19 -6.624 -6.251 1.590 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.990 -5.510 4.418 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.013 -3.571 2.071 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.390 -3.173 3.736 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.617 -4.788 1.793 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.711 -2.197 4.993 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.245 -4.310 2.216 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.339 -1.717 5.417 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.602 -2.770 4.027 1.00 0.00 H new ATOM 269 N LYS A 20 -9.498 -4.787 3.799 1.00 0.00 N ATOM 270 CA LYS A 20 -10.940 -4.894 3.610 1.00 0.00 C ATOM 271 C LYS A 20 -11.433 -3.866 2.597 1.00 0.00 C ATOM 272 O LYS A 20 -12.140 -4.205 1.647 1.00 0.00 O ATOM 273 CB LYS A 20 -11.666 -4.702 4.943 1.00 0.00 C ATOM 274 CG LYS A 20 -11.222 -5.673 6.023 1.00 0.00 C ATOM 275 CD LYS A 20 -11.615 -7.101 5.685 1.00 0.00 C ATOM 276 CE LYS A 20 -13.098 -7.342 5.923 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.384 -8.768 6.242 1.00 0.00 N ATOM 0 H LYS A 20 -9.217 -4.137 4.533 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.158 -5.890 3.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.502 -3.683 5.293 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.738 -4.815 4.783 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.141 -5.612 6.146 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.668 -5.388 6.976 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.374 -7.309 4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.031 -7.793 6.291 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.442 -6.711 6.742 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.660 -7.048 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.405 -8.891 6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.080 -9.369 5.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.868 -9.042 7.102 1.00 0.00 H new ATOM 291 N PHE A 21 -11.056 -2.609 2.805 1.00 0.00 N ATOM 292 CA PHE A 21 -11.460 -1.531 1.909 1.00 0.00 C ATOM 293 C PHE A 21 -10.252 -0.943 1.186 1.00 0.00 C ATOM 294 O PHE A 21 -9.106 -1.229 1.533 1.00 0.00 O ATOM 295 CB PHE A 21 -12.185 -0.434 2.692 1.00 0.00 C ATOM 296 CG PHE A 21 -13.555 -0.835 3.158 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.724 -1.929 3.993 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.673 -0.120 2.762 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.984 -2.301 4.424 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.935 -0.487 3.191 1.00 0.00 C ATOM 301 CZ PHE A 21 -16.091 -1.579 4.022 1.00 0.00 C ATOM 0 H PHE A 21 -10.471 -2.311 3.586 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.139 -1.946 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.582 -0.158 3.557 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.269 0.454 2.065 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.862 -2.497 4.310 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.558 0.734 2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.103 -3.155 5.074 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.799 0.080 2.876 1.00 0.00 H new ATOM 0 HZ PHE A 21 -17.076 -1.868 4.357 1.00 0.00 H new ATOM 311 N LYS A 22 -10.517 -0.119 0.178 1.00 0.00 N ATOM 312 CA LYS A 22 -9.454 0.512 -0.595 1.00 0.00 C ATOM 313 C LYS A 22 -8.655 1.482 0.269 1.00 0.00 C ATOM 314 O LYS A 22 -7.439 1.348 0.409 1.00 0.00 O ATOM 315 CB LYS A 22 -10.041 1.249 -1.801 1.00 0.00 C ATOM 316 CG LYS A 22 -9.027 2.101 -2.545 1.00 0.00 C ATOM 317 CD LYS A 22 -9.651 2.787 -3.748 1.00 0.00 C ATOM 318 CE LYS A 22 -10.218 4.150 -3.380 1.00 0.00 C ATOM 319 NZ LYS A 22 -10.381 5.024 -4.575 1.00 0.00 N ATOM 0 H LYS A 22 -11.460 0.128 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.782 -0.270 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.466 0.520 -2.491 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.860 1.885 -1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.616 2.851 -1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.196 1.476 -2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.902 2.903 -4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.444 2.160 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.183 4.022 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.558 4.636 -2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.770 5.943 -4.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.456 5.168 -5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.031 4.572 -5.249 1.00 0.00 H new ATOM 333 N HIS A 23 -9.346 2.459 0.847 1.00 0.00 N ATOM 334 CA HIS A 23 -8.701 3.451 1.700 1.00 0.00 C ATOM 335 C HIS A 23 -7.747 2.783 2.685 1.00 0.00 C ATOM 336 O HIS A 23 -6.626 3.247 2.892 1.00 0.00 O ATOM 337 CB HIS A 23 -9.751 4.263 2.459 1.00 0.00 C ATOM 338 CG HIS A 23 -10.846 3.426 3.046 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.137 3.428 2.563 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.835 2.555 4.082 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.874 2.596 3.277 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.107 2.053 4.205 1.00 0.00 N ATOM 0 H HIS A 23 -10.353 2.585 0.740 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.125 4.122 1.063 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.261 4.818 3.259 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.189 4.997 1.783 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.984 2.302 4.697 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.924 2.394 3.127 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.410 1.371 4.900 1.00 0.00 H new ATOM 350 N SER A 24 -8.201 1.690 3.292 1.00 0.00 N ATOM 351 CA SER A 24 -7.390 0.961 4.259 1.00 0.00 C ATOM 352 C SER A 24 -5.968 0.768 3.740 1.00 0.00 C ATOM 353 O SER A 24 -4.995 1.029 4.449 1.00 0.00 O ATOM 354 CB SER A 24 -8.022 -0.399 4.565 1.00 0.00 C ATOM 355 OG SER A 24 -7.721 -0.816 5.885 1.00 0.00 O ATOM 0 H SER A 24 -9.126 1.291 3.131 1.00 0.00 H new ATOM 0 HA SER A 24 -7.347 1.549 5.176 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.103 -0.338 4.437 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.658 -1.141 3.854 1.00 0.00 H new ATOM 0 HG SER A 24 -8.137 -1.686 6.056 1.00 0.00 H new ATOM 361 N LEU A 25 -5.855 0.308 2.499 1.00 0.00 N ATOM 362 CA LEU A 25 -4.553 0.080 1.883 1.00 0.00 C ATOM 363 C LEU A 25 -3.853 1.401 1.583 1.00 0.00 C ATOM 364 O LEU A 25 -2.730 1.634 2.031 1.00 0.00 O ATOM 365 CB LEU A 25 -4.711 -0.730 0.595 1.00 0.00 C ATOM 366 CG LEU A 25 -3.475 -0.814 -0.301 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.373 -1.609 0.382 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.831 -1.437 -1.643 1.00 0.00 C ATOM 0 H LEU A 25 -6.650 0.086 1.899 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.940 -0.483 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.011 -1.743 0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.527 -0.298 0.015 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.109 0.197 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.502 -1.658 -0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.099 -1.121 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.728 -2.618 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.939 -1.489 -2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.223 -2.442 -1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.586 -0.827 -2.138 1.00 0.00 H new ATOM 380 N GLN A 26 -4.524 2.263 0.826 1.00 0.00 N ATOM 381 CA GLN A 26 -3.966 3.561 0.469 1.00 0.00 C ATOM 382 C GLN A 26 -3.308 4.222 1.676 1.00 0.00 C ATOM 383 O GLN A 26 -2.201 4.750 1.579 1.00 0.00 O ATOM 384 CB GLN A 26 -5.059 4.473 -0.093 1.00 0.00 C ATOM 385 CG GLN A 26 -5.494 4.103 -1.502 1.00 0.00 C ATOM 386 CD GLN A 26 -4.410 4.351 -2.532 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.368 4.930 -2.226 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.651 3.913 -3.762 1.00 0.00 N ATOM 0 H GLN A 26 -5.455 2.086 0.448 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.205 3.403 -0.295 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.926 4.437 0.567 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.699 5.502 -0.091 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.778 3.051 -1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.381 4.679 -1.767 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.529 3.438 -3.971 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.958 4.052 -4.498 1.00 0.00 H new ATOM 397 N ALA A 27 -3.997 4.188 2.812 1.00 0.00 N ATOM 398 CA ALA A 27 -3.478 4.781 4.038 1.00 0.00 C ATOM 399 C ALA A 27 -2.237 4.041 4.524 1.00 0.00 C ATOM 400 O ALA A 27 -1.304 4.649 5.049 1.00 0.00 O ATOM 401 CB ALA A 27 -4.551 4.785 5.117 1.00 0.00 C ATOM 0 H ALA A 27 -4.916 3.756 2.908 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.192 5.810 3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.150 5.231 6.027 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.408 5.366 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.865 3.761 5.322 1.00 0.00 H new ATOM 407 N HIS A 28 -2.234 2.723 4.348 1.00 0.00 N ATOM 408 CA HIS A 28 -1.107 1.899 4.770 1.00 0.00 C ATOM 409 C HIS A 28 0.148 2.244 3.973 1.00 0.00 C ATOM 410 O HIS A 28 1.238 2.365 4.533 1.00 0.00 O ATOM 411 CB HIS A 28 -1.440 0.416 4.601 1.00 0.00 C ATOM 412 CG HIS A 28 -0.234 -0.452 4.414 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.566 -0.864 5.459 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.306 -0.987 3.294 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.547 -1.614 4.990 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.412 -1.705 3.679 1.00 0.00 N ATOM 0 H HIS A 28 -2.999 2.204 3.917 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.915 2.103 5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.991 0.074 5.477 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.100 0.296 3.742 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.423 -0.627 6.441 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.064 -0.871 2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.327 -2.075 5.578 1.00 0.00 H new ATOM 424 N LEU A 29 -0.014 2.401 2.664 1.00 0.00 N ATOM 425 CA LEU A 29 1.105 2.732 1.789 1.00 0.00 C ATOM 426 C LEU A 29 1.938 3.867 2.376 1.00 0.00 C ATOM 427 O LEU A 29 3.101 4.048 2.015 1.00 0.00 O ATOM 428 CB LEU A 29 0.595 3.123 0.401 1.00 0.00 C ATOM 429 CG LEU A 29 -0.454 2.196 -0.214 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.887 2.710 -1.578 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.087 0.777 -0.324 1.00 0.00 C ATOM 0 H LEU A 29 -0.909 2.304 2.185 1.00 0.00 H new ATOM 0 HA LEU A 29 1.738 1.849 1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.174 4.127 0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.447 3.174 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.326 2.182 0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.634 2.037 -2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.315 3.707 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.023 2.755 -2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.673 0.131 -0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.975 0.774 -0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.346 0.409 0.669 1.00 0.00 H new ATOM 443 N ARG A 30 1.335 4.628 3.283 1.00 0.00 N ATOM 444 CA ARG A 30 2.021 5.746 3.921 1.00 0.00 C ATOM 445 C ARG A 30 3.328 5.287 4.561 1.00 0.00 C ATOM 446 O ARG A 30 4.369 5.925 4.395 1.00 0.00 O ATOM 447 CB ARG A 30 1.121 6.388 4.978 1.00 0.00 C ATOM 448 CG ARG A 30 -0.038 7.178 4.393 1.00 0.00 C ATOM 449 CD ARG A 30 -0.824 7.899 5.477 1.00 0.00 C ATOM 450 NE ARG A 30 -1.952 8.648 4.929 1.00 0.00 N ATOM 451 CZ ARG A 30 -1.820 9.778 4.243 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.616 10.287 4.023 1.00 0.00 N ATOM 453 NH2 ARG A 30 -2.895 10.401 3.776 1.00 0.00 N ATOM 0 H ARG A 30 0.373 4.491 3.593 1.00 0.00 H new ATOM 0 HA ARG A 30 2.252 6.485 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.726 5.608 5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.722 7.049 5.602 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.341 7.904 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.700 6.505 3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.189 7.173 6.203 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.162 8.580 6.012 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.892 8.284 5.081 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.212 9.811 4.381 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.518 11.155 3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.823 10.012 3.944 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.793 11.269 3.249 1.00 0.00 H new ATOM 467 N ILE A 31 3.267 4.180 5.292 1.00 0.00 N ATOM 468 CA ILE A 31 4.445 3.637 5.955 1.00 0.00 C ATOM 469 C ILE A 31 5.441 3.084 4.941 1.00 0.00 C ATOM 470 O ILE A 31 6.619 2.898 5.250 1.00 0.00 O ATOM 471 CB ILE A 31 4.068 2.521 6.948 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.531 1.301 6.198 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.042 3.028 7.950 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.805 -0.010 6.901 1.00 0.00 C ATOM 0 H ILE A 31 2.414 3.641 5.440 1.00 0.00 H new ATOM 0 HA ILE A 31 4.906 4.459 6.502 1.00 0.00 H new ATOM 0 HB ILE A 31 4.963 2.223 7.494 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.455 1.413 6.062 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.977 1.271 5.204 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.786 2.228 8.645 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.459 3.870 8.503 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.145 3.350 7.421 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.396 -0.831 6.312 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.881 -0.145 7.013 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.336 -0.000 7.885 1.00 0.00 H new ATOM 486 N HIS A 32 4.962 2.825 3.729 1.00 0.00 N ATOM 487 CA HIS A 32 5.811 2.296 2.668 1.00 0.00 C ATOM 488 C HIS A 32 6.588 3.417 1.984 1.00 0.00 C ATOM 489 O HIS A 32 7.783 3.286 1.716 1.00 0.00 O ATOM 490 CB HIS A 32 4.967 1.543 1.639 1.00 0.00 C ATOM 491 CG HIS A 32 4.805 0.087 1.948 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.871 -0.762 2.156 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.691 -0.670 2.086 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.420 -1.979 2.406 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.100 -1.949 2.370 1.00 0.00 N ATOM 0 H HIS A 32 3.990 2.973 3.457 1.00 0.00 H new ATOM 0 HA HIS A 32 6.524 1.605 3.117 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.982 2.006 1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.427 1.649 0.657 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.670 -0.331 1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.027 -2.850 2.606 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.484 -2.747 2.528 1.00 0.00 H new