USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 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= -0.0658 USER MOD Set 1.2: A 18 CYS SG : rot -26:sc= -1.69 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.03 X(o=-2.8,f=-2.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.643 K(o=-0.64,f=-1.2) USER MOD Single : A 30 GLN : amide:sc=-0.000575 K(o=-0.00058,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.441 -4.899 -2.217 1.00 0.00 N ATOM 125 CA PRO A 12 -14.361 -4.099 -3.442 1.00 0.00 C ATOM 126 C PRO A 12 -13.179 -3.135 -3.429 1.00 0.00 C ATOM 127 O PRO A 12 -12.892 -2.476 -4.428 1.00 0.00 O ATOM 128 CB PRO A 12 -15.681 -3.324 -3.447 1.00 0.00 C ATOM 129 CG PRO A 12 -16.081 -3.249 -2.014 1.00 0.00 C ATOM 130 CD PRO A 12 -15.592 -4.522 -1.380 1.00 0.00 C ATOM 0 HA PRO A 12 -14.212 -4.721 -4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.555 -2.330 -3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.438 -3.834 -4.043 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.639 -2.378 -1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.162 -3.154 -1.915 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.300 -4.367 -0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.361 -5.294 -1.383 1.00 0.00 H new ATOM 138 N TYR A 13 -12.496 -3.060 -2.292 1.00 0.00 N ATOM 139 CA TYR A 13 -11.346 -2.176 -2.149 1.00 0.00 C ATOM 140 C TYR A 13 -10.131 -2.941 -1.632 1.00 0.00 C ATOM 141 O TYR A 13 -10.085 -3.339 -0.469 1.00 0.00 O ATOM 142 CB TYR A 13 -11.677 -1.022 -1.201 1.00 0.00 C ATOM 143 CG TYR A 13 -12.948 -0.286 -1.563 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.969 0.627 -2.610 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.125 -0.503 -0.859 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.127 1.303 -2.945 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.288 0.166 -1.188 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.284 1.068 -2.231 1.00 0.00 C ATOM 149 OH TYR A 13 -16.440 1.739 -2.561 1.00 0.00 O ATOM 0 H TYR A 13 -12.719 -3.601 -1.456 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.107 -1.772 -3.133 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.769 -1.411 -0.187 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.847 -0.316 -1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.065 0.812 -3.172 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.131 -1.207 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.126 2.011 -3.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.195 -0.016 -0.631 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.163 1.458 -1.962 1.00 0.00 H new ATOM 159 N GLU A 14 -9.150 -3.141 -2.506 1.00 0.00 N ATOM 160 CA GLU A 14 -7.935 -3.858 -2.138 1.00 0.00 C ATOM 161 C GLU A 14 -6.694 -3.050 -2.506 1.00 0.00 C ATOM 162 O GLU A 14 -6.732 -2.202 -3.398 1.00 0.00 O ATOM 163 CB GLU A 14 -7.892 -5.222 -2.829 1.00 0.00 C ATOM 164 CG GLU A 14 -7.034 -6.245 -2.105 1.00 0.00 C ATOM 165 CD GLU A 14 -7.401 -7.673 -2.462 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.443 -8.158 -1.973 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.647 -8.304 -3.231 1.00 0.00 O ATOM 0 H GLU A 14 -9.173 -2.817 -3.473 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.944 -4.006 -1.058 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.908 -5.608 -2.915 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.512 -5.094 -3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.986 -6.072 -2.348 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.139 -6.105 -1.029 1.00 0.00 H new ATOM 174 N CYS A 15 -5.593 -3.319 -1.811 1.00 0.00 N ATOM 175 CA CYS A 15 -4.339 -2.618 -2.062 1.00 0.00 C ATOM 176 C CYS A 15 -3.376 -3.494 -2.859 1.00 0.00 C ATOM 177 O CYS A 15 -3.547 -4.710 -2.939 1.00 0.00 O ATOM 178 CB CYS A 15 -3.692 -2.199 -0.741 1.00 0.00 C ATOM 179 SG CYS A 15 -2.161 -1.232 -0.938 1.00 0.00 S ATOM 0 H CYS A 15 -5.544 -4.018 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.561 -1.726 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.409 -1.612 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.472 -3.093 -0.157 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.967 -0.505 0.122 1.00 0.00 H new ATOM 184 N LYS A 16 -2.363 -2.866 -3.446 1.00 0.00 N ATOM 185 CA LYS A 16 -1.371 -3.586 -4.236 1.00 0.00 C ATOM 186 C LYS A 16 -0.015 -3.587 -3.536 1.00 0.00 C ATOM 187 O LYS A 16 0.775 -4.517 -3.693 1.00 0.00 O ATOM 188 CB LYS A 16 -1.240 -2.958 -5.625 1.00 0.00 C ATOM 189 CG LYS A 16 -2.499 -3.073 -6.466 1.00 0.00 C ATOM 190 CD LYS A 16 -2.681 -4.482 -7.007 1.00 0.00 C ATOM 191 CE LYS A 16 -1.817 -4.723 -8.235 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.461 -4.210 -9.476 1.00 0.00 N ATOM 0 H LYS A 16 -2.207 -1.860 -3.390 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.707 -4.618 -4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.981 -1.905 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.415 -3.435 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.366 -2.798 -5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.450 -2.367 -7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.425 -5.206 -6.233 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.729 -4.643 -7.261 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.851 -4.237 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.625 -5.791 -8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.841 -4.393 -10.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.372 -4.691 -9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.621 -3.186 -9.386 1.00 0.00 H new ATOM 206 N VAL A 17 0.247 -2.537 -2.763 1.00 0.00 N ATOM 207 CA VAL A 17 1.506 -2.418 -2.037 1.00 0.00 C ATOM 208 C VAL A 17 1.608 -3.468 -0.937 1.00 0.00 C ATOM 209 O VAL A 17 2.567 -4.238 -0.885 1.00 0.00 O ATOM 210 CB VAL A 17 1.663 -1.019 -1.413 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.964 -0.927 -0.630 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.602 0.054 -2.489 1.00 0.00 C ATOM 0 H VAL A 17 -0.396 -1.757 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 17 2.305 -2.577 -2.761 1.00 0.00 H new ATOM 0 HB VAL A 17 0.837 -0.854 -0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.058 0.069 -0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.963 -1.671 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.805 -1.112 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.715 1.036 -2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.406 -0.105 -3.208 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.642 0.001 -3.002 1.00 0.00 H new ATOM 222 N CYS A 18 0.611 -3.495 -0.058 1.00 0.00 N ATOM 223 CA CYS A 18 0.587 -4.451 1.042 1.00 0.00 C ATOM 224 C CYS A 18 -0.567 -5.437 0.881 1.00 0.00 C ATOM 225 O CYS A 18 -1.009 -6.055 1.850 1.00 0.00 O ATOM 226 CB CYS A 18 0.463 -3.718 2.379 1.00 0.00 C ATOM 227 SG CYS A 18 -0.961 -2.585 2.477 1.00 0.00 S ATOM 0 H CYS A 18 -0.191 -2.865 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 18 1.523 -5.009 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.384 -4.454 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.377 -3.152 2.557 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.283 -2.188 1.282 1.00 0.00 H new ATOM 232 N SER A 19 -1.050 -5.578 -0.349 1.00 0.00 N ATOM 233 CA SER A 19 -2.154 -6.486 -0.637 1.00 0.00 C ATOM 234 C SER A 19 -3.176 -6.475 0.496 1.00 0.00 C ATOM 235 O SER A 19 -3.814 -7.489 0.782 1.00 0.00 O ATOM 236 CB SER A 19 -1.631 -7.907 -0.854 1.00 0.00 C ATOM 237 OG SER A 19 -1.024 -8.038 -2.128 1.00 0.00 O ATOM 0 H SER A 19 -0.694 -5.075 -1.162 1.00 0.00 H new ATOM 0 HA SER A 19 -2.644 -6.144 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.909 -8.155 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.452 -8.618 -0.764 1.00 0.00 H new ATOM 0 HG SER A 19 -0.696 -8.955 -2.242 1.00 0.00 H new ATOM 243 N LYS A 20 -3.325 -5.322 1.138 1.00 0.00 N ATOM 244 CA LYS A 20 -4.269 -5.176 2.240 1.00 0.00 C ATOM 245 C LYS A 20 -5.687 -4.971 1.718 1.00 0.00 C ATOM 246 O LYS A 20 -5.886 -4.422 0.634 1.00 0.00 O ATOM 247 CB LYS A 20 -3.867 -3.998 3.131 1.00 0.00 C ATOM 248 CG LYS A 20 -4.713 -3.868 4.386 1.00 0.00 C ATOM 249 CD LYS A 20 -4.203 -2.758 5.289 1.00 0.00 C ATOM 250 CE LYS A 20 -5.119 -2.547 6.485 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.795 -3.477 7.602 1.00 0.00 N ATOM 0 H LYS A 20 -2.804 -4.474 0.914 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.246 -6.093 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.821 -4.111 3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.942 -3.076 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.748 -3.667 4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.707 -4.813 4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.199 -3.003 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.126 -1.831 4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.031 -1.518 6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.155 -2.693 6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.441 -3.302 8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.903 -4.459 7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.814 -3.320 7.911 1.00 0.00 H new ATOM 265 N ALA A 21 -6.670 -5.413 2.496 1.00 0.00 N ATOM 266 CA ALA A 21 -8.069 -5.275 2.112 1.00 0.00 C ATOM 267 C ALA A 21 -8.823 -4.390 3.099 1.00 0.00 C ATOM 268 O ALA A 21 -8.454 -4.294 4.270 1.00 0.00 O ATOM 269 CB ALA A 21 -8.728 -6.643 2.017 1.00 0.00 C ATOM 0 H ALA A 21 -6.523 -5.870 3.396 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.106 -4.798 1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.773 -6.524 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.212 -7.244 1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.672 -7.142 2.985 1.00 0.00 H new ATOM 275 N PHE A 22 -9.881 -3.745 2.619 1.00 0.00 N ATOM 276 CA PHE A 22 -10.687 -2.866 3.459 1.00 0.00 C ATOM 277 C PHE A 22 -12.173 -3.036 3.157 1.00 0.00 C ATOM 278 O PHE A 22 -12.554 -3.398 2.043 1.00 0.00 O ATOM 279 CB PHE A 22 -10.276 -1.407 3.249 1.00 0.00 C ATOM 280 CG PHE A 22 -8.790 -1.213 3.138 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.110 -1.610 1.998 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.074 -0.633 4.173 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.743 -1.433 1.892 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.708 -0.453 4.072 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.041 -0.854 2.931 1.00 0.00 C ATOM 0 H PHE A 22 -10.200 -3.814 1.653 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.513 -3.140 4.500 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.752 -1.030 2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.652 -0.809 4.079 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.654 -2.063 1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.589 -0.318 5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.225 -1.747 0.998 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.162 0.001 4.885 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.973 -0.715 2.851 1.00 0.00 H new ATOM 295 N THR A 23 -13.008 -2.772 4.156 1.00 0.00 N ATOM 296 CA THR A 23 -14.452 -2.897 3.999 1.00 0.00 C ATOM 297 C THR A 23 -15.053 -1.623 3.416 1.00 0.00 C ATOM 298 O THR A 23 -16.101 -1.661 2.772 1.00 0.00 O ATOM 299 CB THR A 23 -15.138 -3.207 5.343 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.558 -3.256 5.168 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.787 -2.157 6.386 1.00 0.00 C ATOM 0 H THR A 23 -12.709 -2.470 5.083 1.00 0.00 H new ATOM 0 HA THR A 23 -14.626 -3.725 3.312 1.00 0.00 H new ATOM 0 HB THR A 23 -14.781 -4.176 5.692 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.987 -3.455 6.026 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.283 -2.398 7.326 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.708 -2.142 6.539 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.118 -1.177 6.042 1.00 0.00 H new ATOM 309 N GLN A 24 -14.384 -0.499 3.646 1.00 0.00 N ATOM 310 CA GLN A 24 -14.854 0.786 3.143 1.00 0.00 C ATOM 311 C GLN A 24 -13.750 1.509 2.379 1.00 0.00 C ATOM 312 O GLN A 24 -12.567 1.363 2.689 1.00 0.00 O ATOM 313 CB GLN A 24 -15.348 1.661 4.297 1.00 0.00 C ATOM 314 CG GLN A 24 -16.690 1.223 4.861 1.00 0.00 C ATOM 315 CD GLN A 24 -17.181 2.132 5.970 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.947 3.067 5.730 1.00 0.00 O ATOM 317 NE2 GLN A 24 -16.743 1.863 7.194 1.00 0.00 N ATOM 0 H GLN A 24 -13.515 -0.452 4.177 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.681 0.598 2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.606 1.648 5.095 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.427 2.692 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.428 1.203 4.059 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.605 0.205 5.241 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.109 1.079 7.348 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.040 2.441 7.980 1.00 0.00 H new ATOM 326 N LYS A 25 -14.143 2.289 1.377 1.00 0.00 N ATOM 327 CA LYS A 25 -13.187 3.036 0.568 1.00 0.00 C ATOM 328 C LYS A 25 -12.398 4.019 1.427 1.00 0.00 C ATOM 329 O LYS A 25 -11.191 4.183 1.249 1.00 0.00 O ATOM 330 CB LYS A 25 -13.912 3.787 -0.551 1.00 0.00 C ATOM 331 CG LYS A 25 -14.958 4.767 -0.046 1.00 0.00 C ATOM 332 CD LYS A 25 -15.422 5.704 -1.150 1.00 0.00 C ATOM 333 CE LYS A 25 -16.760 6.343 -0.811 1.00 0.00 C ATOM 334 NZ LYS A 25 -17.298 7.138 -1.949 1.00 0.00 N ATOM 0 H LYS A 25 -15.118 2.420 1.106 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.488 2.325 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.178 4.327 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.392 3.064 -1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.812 4.217 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.545 5.350 0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.675 6.482 -1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.508 5.152 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.475 5.566 -0.540 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.644 6.988 0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.211 7.557 -1.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.627 7.895 -2.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.432 6.518 -2.773 1.00 0.00 H new ATOM 348 N ALA A 26 -13.087 4.669 2.359 1.00 0.00 N ATOM 349 CA ALA A 26 -12.449 5.633 3.247 1.00 0.00 C ATOM 350 C ALA A 26 -11.210 5.036 3.905 1.00 0.00 C ATOM 351 O ALA A 26 -10.144 5.653 3.919 1.00 0.00 O ATOM 352 CB ALA A 26 -13.434 6.107 4.305 1.00 0.00 C ATOM 0 H ALA A 26 -14.087 4.546 2.519 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.134 6.489 2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.945 6.826 4.961 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.288 6.580 3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.776 5.254 4.892 1.00 0.00 H new ATOM 358 N HIS A 27 -11.356 3.833 4.450 1.00 0.00 N ATOM 359 CA HIS A 27 -10.247 3.153 5.111 1.00 0.00 C ATOM 360 C HIS A 27 -9.049 3.032 4.174 1.00 0.00 C ATOM 361 O HIS A 27 -7.909 3.277 4.572 1.00 0.00 O ATOM 362 CB HIS A 27 -10.681 1.765 5.584 1.00 0.00 C ATOM 363 CG HIS A 27 -9.891 1.256 6.750 1.00 0.00 C ATOM 364 ND1 HIS A 27 -9.768 -0.085 7.048 1.00 0.00 N ATOM 365 CD2 HIS A 27 -9.179 1.916 7.694 1.00 0.00 C ATOM 366 CE1 HIS A 27 -9.017 -0.227 8.125 1.00 0.00 C ATOM 367 NE2 HIS A 27 -8.646 0.972 8.536 1.00 0.00 N ATOM 0 H HIS A 27 -12.231 3.309 4.447 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.952 3.747 5.976 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.736 1.796 5.856 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.586 1.062 4.756 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.054 2.986 7.770 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.751 -1.165 8.591 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.059 1.165 9.347 1.00 0.00 H new ATOM 375 N LEU A 28 -9.313 2.651 2.929 1.00 0.00 N ATOM 376 CA LEU A 28 -8.257 2.496 1.935 1.00 0.00 C ATOM 377 C LEU A 28 -7.636 3.845 1.586 1.00 0.00 C ATOM 378 O LEU A 28 -6.420 4.017 1.656 1.00 0.00 O ATOM 379 CB LEU A 28 -8.810 1.834 0.672 1.00 0.00 C ATOM 380 CG LEU A 28 -7.884 1.830 -0.544 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.937 0.641 -0.490 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.695 1.809 -1.832 1.00 0.00 C ATOM 0 H LEU A 28 -10.250 2.444 2.584 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.482 1.859 2.361 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.068 0.802 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.736 2.339 0.397 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.290 2.743 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.285 0.655 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.332 0.699 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.514 -0.284 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.019 1.806 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.315 0.913 -1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.332 2.693 -1.875 1.00 0.00 H new ATOM 394 N ALA A 29 -8.481 4.800 1.211 1.00 0.00 N ATOM 395 CA ALA A 29 -8.016 6.135 0.855 1.00 0.00 C ATOM 396 C ALA A 29 -7.090 6.698 1.927 1.00 0.00 C ATOM 397 O ALA A 29 -6.056 7.289 1.618 1.00 0.00 O ATOM 398 CB ALA A 29 -9.200 7.065 0.636 1.00 0.00 C ATOM 0 H ALA A 29 -9.491 4.674 1.146 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.450 6.060 -0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.838 8.058 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.822 6.678 -0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.789 7.126 1.551 1.00 0.00 H new ATOM 404 N GLN A 30 -7.468 6.510 3.187 1.00 0.00 N ATOM 405 CA GLN A 30 -6.671 7.001 4.305 1.00 0.00 C ATOM 406 C GLN A 30 -5.384 6.196 4.451 1.00 0.00 C ATOM 407 O GLN A 30 -4.330 6.743 4.777 1.00 0.00 O ATOM 408 CB GLN A 30 -7.478 6.935 5.603 1.00 0.00 C ATOM 409 CG GLN A 30 -6.702 7.399 6.825 1.00 0.00 C ATOM 410 CD GLN A 30 -7.570 7.494 8.065 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.787 7.658 7.974 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.947 7.390 9.233 1.00 0.00 N ATOM 0 H GLN A 30 -8.321 6.021 3.459 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.408 8.039 4.102 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.373 7.548 5.497 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.811 5.910 5.762 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.880 6.708 7.013 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.258 8.374 6.621 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.936 7.255 9.262 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.479 7.445 10.101 1.00 0.00 H new ATOM 421 N HIS A 31 -5.477 4.892 4.207 1.00 0.00 N ATOM 422 CA HIS A 31 -4.319 4.010 4.312 1.00 0.00 C ATOM 423 C HIS A 31 -3.261 4.379 3.277 1.00 0.00 C ATOM 424 O HIS A 31 -2.091 4.562 3.611 1.00 0.00 O ATOM 425 CB HIS A 31 -4.744 2.553 4.128 1.00 0.00 C ATOM 426 CG HIS A 31 -3.669 1.684 3.551 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.565 1.276 4.269 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.533 1.145 2.317 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.796 0.524 3.502 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.362 0.428 2.312 1.00 0.00 N ATOM 0 H HIS A 31 -6.341 4.423 3.936 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.888 4.132 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.049 2.147 5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.617 2.517 3.477 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.372 1.517 5.241 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.218 1.258 1.490 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.864 0.066 3.797 1.00 0.00 H new