USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 15 CYS SG : rot 156:sc= -0.0532 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.85 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.0977 K(o=-0.81,f=-1.9) USER MOD Single : A 13 TYR OH : rot 180:sc= -1.13 USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.071) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.459 K(o=-0.46,f=0.2) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.234 -5.483 -2.133 1.00 0.00 N ATOM 125 CA PRO A 12 -13.962 -4.838 -3.421 1.00 0.00 C ATOM 126 C PRO A 12 -12.783 -3.873 -3.349 1.00 0.00 C ATOM 127 O PRO A 12 -12.178 -3.540 -4.368 1.00 0.00 O ATOM 128 CB PRO A 12 -15.258 -4.078 -3.718 1.00 0.00 C ATOM 129 CG PRO A 12 -15.866 -3.830 -2.381 1.00 0.00 C ATOM 130 CD PRO A 12 -15.493 -5.013 -1.531 1.00 0.00 C ATOM 0 HA PRO A 12 -13.690 -5.561 -4.190 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.058 -3.143 -4.241 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.923 -4.663 -4.353 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.490 -2.904 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.949 -3.730 -2.457 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.358 -4.731 -0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.263 -5.784 -1.556 1.00 0.00 H new ATOM 138 N TYR A 13 -12.463 -3.429 -2.139 1.00 0.00 N ATOM 139 CA TYR A 13 -11.357 -2.500 -1.934 1.00 0.00 C ATOM 140 C TYR A 13 -10.117 -3.233 -1.432 1.00 0.00 C ATOM 141 O TYR A 13 -10.105 -3.767 -0.323 1.00 0.00 O ATOM 142 CB TYR A 13 -11.757 -1.410 -0.939 1.00 0.00 C ATOM 143 CG TYR A 13 -13.166 -0.898 -1.135 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.489 -0.094 -2.221 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.174 -1.218 -0.233 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.775 0.376 -2.404 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.463 -0.753 -0.409 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.759 0.043 -1.495 1.00 0.00 C ATOM 149 OH TYR A 13 -17.041 0.509 -1.673 1.00 0.00 O ATOM 0 H TYR A 13 -12.953 -3.697 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.121 -2.038 -2.893 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.659 -1.801 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -11.061 -0.576 -1.027 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.722 0.168 -2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.946 -1.840 0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.009 1.000 -3.253 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.235 -1.012 0.301 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.612 0.183 -0.946 1.00 0.00 H new ATOM 159 N GLU A 14 -9.075 -3.253 -2.257 1.00 0.00 N ATOM 160 CA GLU A 14 -7.829 -3.920 -1.897 1.00 0.00 C ATOM 161 C GLU A 14 -6.624 -3.142 -2.419 1.00 0.00 C ATOM 162 O GLU A 14 -6.662 -2.578 -3.514 1.00 0.00 O ATOM 163 CB GLU A 14 -7.809 -5.346 -2.452 1.00 0.00 C ATOM 164 CG GLU A 14 -6.732 -6.223 -1.838 1.00 0.00 C ATOM 165 CD GLU A 14 -6.262 -7.316 -2.778 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.380 -7.131 -4.008 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.779 -8.357 -2.286 1.00 0.00 O ATOM 0 H GLU A 14 -9.069 -2.815 -3.178 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.770 -3.960 -0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.782 -5.807 -2.281 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.661 -5.305 -3.531 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.882 -5.603 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.115 -6.676 -0.924 1.00 0.00 H new ATOM 174 N CYS A 15 -5.557 -3.115 -1.629 1.00 0.00 N ATOM 175 CA CYS A 15 -4.341 -2.407 -2.009 1.00 0.00 C ATOM 176 C CYS A 15 -3.467 -3.272 -2.913 1.00 0.00 C ATOM 177 O CYS A 15 -3.665 -4.483 -3.013 1.00 0.00 O ATOM 178 CB CYS A 15 -3.554 -1.995 -0.763 1.00 0.00 C ATOM 179 SG CYS A 15 -2.252 -0.761 -1.079 1.00 0.00 S ATOM 0 H CYS A 15 -5.510 -3.576 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.630 -1.512 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.248 -1.594 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.099 -2.883 -0.324 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.002 -0.104 0.015 1.00 0.00 H new ATOM 184 N LYS A 16 -2.499 -2.641 -3.569 1.00 0.00 N ATOM 185 CA LYS A 16 -1.593 -3.351 -4.464 1.00 0.00 C ATOM 186 C LYS A 16 -0.210 -3.495 -3.836 1.00 0.00 C ATOM 187 O LYS A 16 0.514 -4.450 -4.116 1.00 0.00 O ATOM 188 CB LYS A 16 -1.483 -2.616 -5.802 1.00 0.00 C ATOM 189 CG LYS A 16 -0.607 -1.377 -5.744 1.00 0.00 C ATOM 190 CD LYS A 16 0.079 -1.117 -7.075 1.00 0.00 C ATOM 191 CE LYS A 16 -0.761 -0.216 -7.968 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.811 -0.979 -8.696 1.00 0.00 N ATOM 0 H LYS A 16 -2.322 -1.639 -3.498 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.000 -4.347 -4.637 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.082 -3.299 -6.551 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.481 -2.330 -6.133 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.214 -0.514 -5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.144 -1.498 -4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.051 -0.655 -6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.263 -2.064 -7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.230 0.560 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.114 0.288 -8.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.225 -0.379 -9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.388 -1.824 -9.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.555 -1.268 -8.029 1.00 0.00 H new ATOM 206 N VAL A 17 0.150 -2.540 -2.984 1.00 0.00 N ATOM 207 CA VAL A 17 1.445 -2.562 -2.315 1.00 0.00 C ATOM 208 C VAL A 17 1.469 -3.599 -1.197 1.00 0.00 C ATOM 209 O VAL A 17 2.166 -4.610 -1.288 1.00 0.00 O ATOM 210 CB VAL A 17 1.796 -1.182 -1.727 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.112 -1.245 -0.965 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.857 -0.134 -2.828 1.00 0.00 C ATOM 0 H VAL A 17 -0.437 -1.742 -2.741 1.00 0.00 H new ATOM 0 HA VAL A 17 2.186 -2.827 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 17 1.012 -0.894 -1.027 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.344 -0.261 -0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.027 -1.965 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.909 -1.554 -1.641 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.106 0.835 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.620 -0.414 -3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.889 -0.071 -3.325 1.00 0.00 H new ATOM 222 N CYS A 18 0.702 -3.342 -0.143 1.00 0.00 N ATOM 223 CA CYS A 18 0.633 -4.253 0.993 1.00 0.00 C ATOM 224 C CYS A 18 -0.380 -5.366 0.738 1.00 0.00 C ATOM 225 O CYS A 18 -0.385 -6.385 1.429 1.00 0.00 O ATOM 226 CB CYS A 18 0.259 -3.489 2.264 1.00 0.00 C ATOM 227 SG CYS A 18 -1.403 -2.743 2.221 1.00 0.00 S ATOM 0 H CYS A 18 0.119 -2.510 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 18 1.616 -4.705 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.319 -4.168 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.995 -2.702 2.432 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.569 -2.118 1.093 1.00 0.00 H new ATOM 232 N SER A 19 -1.236 -5.162 -0.258 1.00 0.00 N ATOM 233 CA SER A 19 -2.256 -6.146 -0.602 1.00 0.00 C ATOM 234 C SER A 19 -3.226 -6.351 0.558 1.00 0.00 C ATOM 235 O SER A 19 -3.527 -7.482 0.939 1.00 0.00 O ATOM 236 CB SER A 19 -1.604 -7.478 -0.978 1.00 0.00 C ATOM 237 OG SER A 19 -1.075 -7.434 -2.292 1.00 0.00 O ATOM 0 H SER A 19 -1.244 -4.325 -0.841 1.00 0.00 H new ATOM 0 HA SER A 19 -2.815 -5.769 -1.458 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.808 -7.710 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.339 -8.280 -0.905 1.00 0.00 H new ATOM 0 HG SER A 19 -0.662 -8.296 -2.508 1.00 0.00 H new ATOM 243 N LYS A 20 -3.713 -5.247 1.115 1.00 0.00 N ATOM 244 CA LYS A 20 -4.651 -5.303 2.231 1.00 0.00 C ATOM 245 C LYS A 20 -6.057 -4.923 1.779 1.00 0.00 C ATOM 246 O LYS A 20 -6.247 -3.925 1.084 1.00 0.00 O ATOM 247 CB LYS A 20 -4.194 -4.369 3.354 1.00 0.00 C ATOM 248 CG LYS A 20 -4.782 -4.717 4.711 1.00 0.00 C ATOM 249 CD LYS A 20 -4.420 -3.678 5.758 1.00 0.00 C ATOM 250 CE LYS A 20 -5.040 -4.007 7.108 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.180 -4.924 7.905 1.00 0.00 N ATOM 0 H LYS A 20 -3.474 -4.303 0.812 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.673 -6.327 2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.106 -4.399 3.420 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.470 -3.346 3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.866 -4.791 4.630 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.418 -5.695 5.026 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.336 -3.623 5.858 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.760 -2.696 5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.203 -3.085 7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.017 -4.466 6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.638 -5.124 8.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.045 -5.814 7.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.256 -4.476 8.072 1.00 0.00 H new ATOM 265 N ALA A 21 -7.039 -5.724 2.179 1.00 0.00 N ATOM 266 CA ALA A 21 -8.428 -5.469 1.818 1.00 0.00 C ATOM 267 C ALA A 21 -9.129 -4.636 2.886 1.00 0.00 C ATOM 268 O ALA A 21 -8.848 -4.772 4.077 1.00 0.00 O ATOM 269 CB ALA A 21 -9.166 -6.782 1.601 1.00 0.00 C ATOM 0 H ALA A 21 -6.898 -6.555 2.753 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.438 -4.901 0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.202 -6.577 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.686 -7.341 0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.139 -7.370 2.518 1.00 0.00 H new ATOM 275 N PHE A 22 -10.041 -3.773 2.452 1.00 0.00 N ATOM 276 CA PHE A 22 -10.781 -2.917 3.371 1.00 0.00 C ATOM 277 C PHE A 22 -12.285 -3.046 3.145 1.00 0.00 C ATOM 278 O PHE A 22 -12.733 -3.390 2.050 1.00 0.00 O ATOM 279 CB PHE A 22 -10.352 -1.458 3.200 1.00 0.00 C ATOM 280 CG PHE A 22 -8.867 -1.255 3.293 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.051 -1.502 2.201 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.287 -0.819 4.473 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.683 -1.316 2.283 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.920 -0.631 4.561 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.118 -0.881 3.465 1.00 0.00 C ATOM 0 H PHE A 22 -10.285 -3.648 1.470 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.556 -3.239 4.388 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.700 -1.096 2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.842 -0.852 3.962 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.488 -1.844 1.275 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.909 -0.624 5.334 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.058 -1.511 1.424 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.480 -0.289 5.486 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.050 -0.736 3.533 1.00 0.00 H new ATOM 295 N THR A 23 -13.061 -2.769 4.188 1.00 0.00 N ATOM 296 CA THR A 23 -14.513 -2.856 4.105 1.00 0.00 C ATOM 297 C THR A 23 -15.108 -1.578 3.525 1.00 0.00 C ATOM 298 O THR A 23 -16.172 -1.603 2.907 1.00 0.00 O ATOM 299 CB THR A 23 -15.140 -3.119 5.487 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.569 -3.104 5.388 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.686 -2.074 6.495 1.00 0.00 C ATOM 0 H THR A 23 -12.707 -2.482 5.101 1.00 0.00 H new ATOM 0 HA THR A 23 -14.742 -3.693 3.445 1.00 0.00 H new ATOM 0 HB THR A 23 -14.810 -4.100 5.830 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.960 -3.274 6.271 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.142 -2.280 7.463 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.601 -2.108 6.590 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.990 -1.084 6.155 1.00 0.00 H new ATOM 309 N GLN A 24 -14.414 -0.463 3.727 1.00 0.00 N ATOM 310 CA GLN A 24 -14.875 0.825 3.222 1.00 0.00 C ATOM 311 C GLN A 24 -13.808 1.484 2.355 1.00 0.00 C ATOM 312 O GLN A 24 -12.664 1.031 2.307 1.00 0.00 O ATOM 313 CB GLN A 24 -15.246 1.749 4.384 1.00 0.00 C ATOM 314 CG GLN A 24 -16.472 1.291 5.158 1.00 0.00 C ATOM 315 CD GLN A 24 -17.724 1.265 4.304 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.944 0.332 3.532 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.554 2.293 4.439 1.00 0.00 N ATOM 0 H GLN A 24 -13.531 -0.425 4.236 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.759 0.650 2.608 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.400 1.817 5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.425 2.752 3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.291 0.295 5.562 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.630 1.955 6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.332 3.045 5.091 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.413 2.330 3.891 1.00 0.00 H new ATOM 326 N LYS A 25 -14.189 2.556 1.669 1.00 0.00 N ATOM 327 CA LYS A 25 -13.265 3.279 0.803 1.00 0.00 C ATOM 328 C LYS A 25 -12.347 4.183 1.620 1.00 0.00 C ATOM 329 O LYS A 25 -11.125 4.121 1.491 1.00 0.00 O ATOM 330 CB LYS A 25 -14.039 4.113 -0.221 1.00 0.00 C ATOM 331 CG LYS A 25 -15.027 3.303 -1.042 1.00 0.00 C ATOM 332 CD LYS A 25 -16.149 4.174 -1.583 1.00 0.00 C ATOM 333 CE LYS A 25 -17.421 3.370 -1.805 1.00 0.00 C ATOM 334 NZ LYS A 25 -18.632 4.236 -1.803 1.00 0.00 N ATOM 0 H LYS A 25 -15.132 2.944 1.696 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.652 2.547 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.576 4.906 0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.331 4.596 -0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.506 2.823 -1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.447 2.508 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.348 4.987 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.837 4.630 -2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.355 2.841 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -17.514 2.614 -1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -19.478 3.651 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.710 4.722 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -18.556 4.941 -2.564 1.00 0.00 H new ATOM 348 N ALA A 26 -12.944 5.020 2.461 1.00 0.00 N ATOM 349 CA ALA A 26 -12.180 5.933 3.302 1.00 0.00 C ATOM 350 C ALA A 26 -10.960 5.239 3.898 1.00 0.00 C ATOM 351 O ALA A 26 -9.861 5.794 3.908 1.00 0.00 O ATOM 352 CB ALA A 26 -13.062 6.497 4.407 1.00 0.00 C ATOM 0 H ALA A 26 -13.955 5.085 2.578 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.829 6.755 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.478 7.177 5.027 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.899 7.037 3.964 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.442 5.681 5.022 1.00 0.00 H new ATOM 358 N HIS A 27 -11.161 4.023 4.395 1.00 0.00 N ATOM 359 CA HIS A 27 -10.076 3.253 4.994 1.00 0.00 C ATOM 360 C HIS A 27 -8.927 3.074 4.006 1.00 0.00 C ATOM 361 O HIS A 27 -7.775 3.382 4.314 1.00 0.00 O ATOM 362 CB HIS A 27 -10.585 1.887 5.455 1.00 0.00 C ATOM 363 CG HIS A 27 -11.182 1.903 6.828 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.292 0.775 7.614 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.701 2.919 7.557 1.00 0.00 C ATOM 366 CE1 HIS A 27 -11.855 1.096 8.765 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.113 2.392 8.756 1.00 0.00 N ATOM 0 H HIS A 27 -12.064 3.549 4.395 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.706 3.805 5.858 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.332 1.529 4.747 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.760 1.175 5.435 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.777 3.952 7.252 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.068 0.415 9.576 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.547 2.916 9.516 1.00 0.00 H new ATOM 375 N LEU A 28 -9.248 2.574 2.818 1.00 0.00 N ATOM 376 CA LEU A 28 -8.243 2.352 1.784 1.00 0.00 C ATOM 377 C LEU A 28 -7.609 3.670 1.350 1.00 0.00 C ATOM 378 O LEU A 28 -6.389 3.826 1.388 1.00 0.00 O ATOM 379 CB LEU A 28 -8.869 1.652 0.577 1.00 0.00 C ATOM 380 CG LEU A 28 -8.035 1.649 -0.705 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.024 0.513 -0.680 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.935 1.538 -1.926 1.00 0.00 C ATOM 0 H LEU A 28 -10.196 2.315 2.547 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.463 1.714 2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.081 0.619 0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.826 2.127 0.363 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.491 2.591 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.439 0.526 -1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.359 0.637 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.548 -0.439 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.325 1.537 -2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.507 0.611 -1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.620 2.386 -1.952 1.00 0.00 H new ATOM 394 N ALA A 29 -8.447 4.617 0.939 1.00 0.00 N ATOM 395 CA ALA A 29 -7.970 5.923 0.502 1.00 0.00 C ATOM 396 C ALA A 29 -7.021 6.532 1.529 1.00 0.00 C ATOM 397 O ALA A 29 -5.940 7.008 1.182 1.00 0.00 O ATOM 398 CB ALA A 29 -9.144 6.856 0.247 1.00 0.00 C ATOM 0 H ALA A 29 -9.460 4.503 0.900 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.419 5.788 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.773 7.828 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.783 6.433 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.719 6.977 1.165 1.00 0.00 H new ATOM 404 N GLN A 30 -7.432 6.514 2.792 1.00 0.00 N ATOM 405 CA GLN A 30 -6.618 7.067 3.868 1.00 0.00 C ATOM 406 C GLN A 30 -5.373 6.217 4.100 1.00 0.00 C ATOM 407 O GLN A 30 -4.291 6.742 4.365 1.00 0.00 O ATOM 408 CB GLN A 30 -7.435 7.158 5.158 1.00 0.00 C ATOM 409 CG GLN A 30 -8.190 8.469 5.309 1.00 0.00 C ATOM 410 CD GLN A 30 -9.075 8.495 6.540 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.915 7.616 6.733 1.00 0.00 O ATOM 412 NE2 GLN A 30 -8.890 9.506 7.380 1.00 0.00 N ATOM 0 H GLN A 30 -8.324 6.123 3.096 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.303 8.068 3.574 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.147 6.333 5.186 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.768 7.032 6.011 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.476 9.291 5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.802 8.635 4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.182 10.212 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.456 9.577 8.226 1.00 0.00 H new ATOM 421 N HIS A 31 -5.533 4.901 3.998 1.00 0.00 N ATOM 422 CA HIS A 31 -4.420 3.979 4.197 1.00 0.00 C ATOM 423 C HIS A 31 -3.219 4.386 3.349 1.00 0.00 C ATOM 424 O HIS A 31 -2.101 4.492 3.852 1.00 0.00 O ATOM 425 CB HIS A 31 -4.845 2.552 3.848 1.00 0.00 C ATOM 426 CG HIS A 31 -3.712 1.683 3.398 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.773 1.162 4.263 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.370 1.242 2.164 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.902 0.440 3.581 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.242 0.472 2.305 1.00 0.00 N ATOM 0 H HIS A 31 -6.421 4.450 3.779 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.131 4.018 5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.316 2.098 4.720 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.599 2.588 3.062 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.754 1.311 5.272 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.888 1.456 1.241 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.056 -0.087 3.996 1.00 0.00 H new