USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 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 164:sc= 0.569 USER MOD Set 1.2: A 18 CYS SG : rot -124:sc= -0.699 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 1.16 K(o=1,f=-3.8) 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+ -165:sc= 0.291 (180deg=0.107) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0563 X(o=-0.056,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0546) USER MOD Single : A 27 HIS : no HD1:sc= -0.0971 X(o=-0.097,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.270 -4.742 -2.696 1.00 0.00 N ATOM 125 CA PRO A 12 -14.215 -3.697 -3.722 1.00 0.00 C ATOM 126 C PRO A 12 -12.970 -2.825 -3.596 1.00 0.00 C ATOM 127 O PRO A 12 -12.575 -2.149 -4.546 1.00 0.00 O ATOM 128 CB PRO A 12 -15.475 -2.870 -3.454 1.00 0.00 C ATOM 129 CG PRO A 12 -15.774 -3.092 -2.011 1.00 0.00 C ATOM 130 CD PRO A 12 -15.334 -4.497 -1.708 1.00 0.00 C ATOM 0 HA PRO A 12 -14.168 -4.116 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.308 -1.814 -3.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.303 -3.194 -4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.242 -2.374 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.837 -2.964 -1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.964 -4.591 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.154 -5.207 -1.816 1.00 0.00 H new ATOM 138 N TYR A 13 -12.356 -2.846 -2.418 1.00 0.00 N ATOM 139 CA TYR A 13 -11.156 -2.056 -2.167 1.00 0.00 C ATOM 140 C TYR A 13 -9.997 -2.948 -1.736 1.00 0.00 C ATOM 141 O TYR A 13 -10.039 -3.568 -0.674 1.00 0.00 O ATOM 142 CB TYR A 13 -11.430 -1.001 -1.094 1.00 0.00 C ATOM 143 CG TYR A 13 -12.717 -0.237 -1.310 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.775 0.825 -2.203 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.874 -0.577 -0.620 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.949 1.527 -2.404 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.052 0.118 -0.814 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.084 1.169 -1.707 1.00 0.00 C ATOM 149 OH TYR A 13 -16.255 1.865 -1.903 1.00 0.00 O ATOM 0 H TYR A 13 -12.669 -3.401 -1.622 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.880 -1.556 -3.096 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.465 -1.487 -0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.599 -0.296 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.888 1.107 -2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.852 -1.399 0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.977 2.350 -3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.943 -0.160 -0.270 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.960 1.486 -1.337 1.00 0.00 H new ATOM 159 N GLU A 14 -8.962 -3.006 -2.568 1.00 0.00 N ATOM 160 CA GLU A 14 -7.790 -3.822 -2.273 1.00 0.00 C ATOM 161 C GLU A 14 -6.504 -3.054 -2.564 1.00 0.00 C ATOM 162 O GLU A 14 -6.365 -2.430 -3.616 1.00 0.00 O ATOM 163 CB GLU A 14 -7.821 -5.114 -3.092 1.00 0.00 C ATOM 164 CG GLU A 14 -7.132 -6.284 -2.410 1.00 0.00 C ATOM 165 CD GLU A 14 -8.076 -7.090 -1.539 1.00 0.00 C ATOM 166 OE1 GLU A 14 -9.164 -6.573 -1.208 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.728 -8.237 -1.189 1.00 0.00 O ATOM 0 H GLU A 14 -8.911 -2.498 -3.451 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.812 -4.072 -1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.858 -5.382 -3.294 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.345 -4.935 -4.056 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.697 -6.936 -3.167 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.310 -5.911 -1.800 1.00 0.00 H new ATOM 174 N CYS A 15 -5.567 -3.102 -1.623 1.00 0.00 N ATOM 175 CA CYS A 15 -4.293 -2.411 -1.776 1.00 0.00 C ATOM 176 C CYS A 15 -3.349 -3.202 -2.678 1.00 0.00 C ATOM 177 O CYS A 15 -3.575 -4.381 -2.949 1.00 0.00 O ATOM 178 CB CYS A 15 -3.642 -2.189 -0.409 1.00 0.00 C ATOM 179 SG CYS A 15 -2.598 -0.699 -0.316 1.00 0.00 S ATOM 0 H CYS A 15 -5.667 -3.613 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.487 -1.444 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.424 -2.119 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.036 -3.060 -0.161 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.370 -0.406 0.930 1.00 0.00 H new ATOM 184 N LYS A 16 -2.292 -2.544 -3.140 1.00 0.00 N ATOM 185 CA LYS A 16 -1.312 -3.183 -4.010 1.00 0.00 C ATOM 186 C LYS A 16 0.005 -3.407 -3.274 1.00 0.00 C ATOM 187 O LYS A 16 0.602 -4.480 -3.362 1.00 0.00 O ATOM 188 CB LYS A 16 -1.074 -2.330 -5.258 1.00 0.00 C ATOM 189 CG LYS A 16 -2.245 -2.325 -6.225 1.00 0.00 C ATOM 190 CD LYS A 16 -2.272 -1.057 -7.061 1.00 0.00 C ATOM 191 CE LYS A 16 -1.452 -1.211 -8.333 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.667 -0.075 -9.272 1.00 0.00 N ATOM 0 H LYS A 16 -2.092 -1.567 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.708 -4.153 -4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.862 -1.305 -4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.188 -2.698 -5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.180 -3.193 -6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.178 -2.415 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.302 -0.811 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.883 -0.225 -6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.394 -1.276 -8.078 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.719 -2.146 -8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.091 -0.217 -10.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.672 -0.028 -9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.388 0.814 -8.810 1.00 0.00 H new ATOM 206 N VAL A 17 0.452 -2.388 -2.548 1.00 0.00 N ATOM 207 CA VAL A 17 1.698 -2.474 -1.795 1.00 0.00 C ATOM 208 C VAL A 17 1.630 -3.579 -0.746 1.00 0.00 C ATOM 209 O VAL A 17 2.347 -4.577 -0.833 1.00 0.00 O ATOM 210 CB VAL A 17 2.026 -1.140 -1.098 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.326 -1.253 -0.315 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.104 -0.013 -2.117 1.00 0.00 C ATOM 0 H VAL A 17 -0.030 -1.493 -2.465 1.00 0.00 H new ATOM 0 HA VAL A 17 2.486 -2.704 -2.512 1.00 0.00 H new ATOM 0 HB VAL A 17 1.225 -0.909 -0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.542 -0.301 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.229 -2.032 0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.139 -1.506 -0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.336 0.922 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.885 -0.234 -2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.147 0.081 -2.629 1.00 0.00 H new ATOM 222 N CYS A 18 0.764 -3.395 0.244 1.00 0.00 N ATOM 223 CA CYS A 18 0.601 -4.376 1.311 1.00 0.00 C ATOM 224 C CYS A 18 -0.352 -5.489 0.885 1.00 0.00 C ATOM 225 O CYS A 18 -0.339 -6.582 1.452 1.00 0.00 O ATOM 226 CB CYS A 18 0.079 -3.699 2.579 1.00 0.00 C ATOM 227 SG CYS A 18 -1.613 -3.040 2.427 1.00 0.00 S ATOM 0 H CYS A 18 0.163 -2.575 0.330 1.00 0.00 H new ATOM 0 HA CYS A 18 1.576 -4.817 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.106 -4.417 3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.752 -2.885 2.847 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.613 -1.772 2.716 1.00 0.00 H new ATOM 232 N SER A 19 -1.178 -5.203 -0.116 1.00 0.00 N ATOM 233 CA SER A 19 -2.140 -6.178 -0.615 1.00 0.00 C ATOM 234 C SER A 19 -3.152 -6.545 0.466 1.00 0.00 C ATOM 235 O SER A 19 -3.382 -7.722 0.745 1.00 0.00 O ATOM 236 CB SER A 19 -1.418 -7.436 -1.102 1.00 0.00 C ATOM 237 OG SER A 19 -0.983 -7.288 -2.442 1.00 0.00 O ATOM 0 H SER A 19 -1.200 -4.304 -0.597 1.00 0.00 H new ATOM 0 HA SER A 19 -2.675 -5.728 -1.451 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.562 -7.640 -0.459 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.085 -8.295 -1.026 1.00 0.00 H new ATOM 0 HG SER A 19 -0.523 -8.105 -2.729 1.00 0.00 H new ATOM 243 N LYS A 20 -3.756 -5.528 1.072 1.00 0.00 N ATOM 244 CA LYS A 20 -4.745 -5.741 2.122 1.00 0.00 C ATOM 245 C LYS A 20 -6.150 -5.434 1.615 1.00 0.00 C ATOM 246 O LYS A 20 -6.321 -4.751 0.606 1.00 0.00 O ATOM 247 CB LYS A 20 -4.426 -4.865 3.336 1.00 0.00 C ATOM 248 CG LYS A 20 -4.885 -5.463 4.654 1.00 0.00 C ATOM 249 CD LYS A 20 -4.803 -4.451 5.785 1.00 0.00 C ATOM 250 CE LYS A 20 -5.811 -4.757 6.881 1.00 0.00 C ATOM 251 NZ LYS A 20 -7.211 -4.526 6.429 1.00 0.00 N ATOM 0 H LYS A 20 -3.578 -4.548 0.854 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.705 -6.789 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.350 -4.695 3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.897 -3.891 3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.911 -5.818 4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.270 -6.330 4.895 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.797 -4.453 6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.983 -3.450 5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.699 -5.794 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.603 -4.133 7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.842 -4.496 7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.266 -3.622 5.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.504 -5.299 5.797 1.00 0.00 H new ATOM 265 N ALA A 21 -7.154 -5.943 2.323 1.00 0.00 N ATOM 266 CA ALA A 21 -8.544 -5.720 1.947 1.00 0.00 C ATOM 267 C ALA A 21 -9.283 -4.929 3.021 1.00 0.00 C ATOM 268 O ALA A 21 -9.097 -5.161 4.216 1.00 0.00 O ATOM 269 CB ALA A 21 -9.241 -7.048 1.693 1.00 0.00 C ATOM 0 H ALA A 21 -7.030 -6.513 3.160 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.557 -5.134 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.279 -6.867 1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.734 -7.576 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.210 -7.654 2.598 1.00 0.00 H new ATOM 275 N PHE A 22 -10.122 -3.994 2.588 1.00 0.00 N ATOM 276 CA PHE A 22 -10.888 -3.167 3.513 1.00 0.00 C ATOM 277 C PHE A 22 -12.377 -3.214 3.180 1.00 0.00 C ATOM 278 O PHE A 22 -12.762 -3.490 2.043 1.00 0.00 O ATOM 279 CB PHE A 22 -10.391 -1.721 3.470 1.00 0.00 C ATOM 280 CG PHE A 22 -8.905 -1.592 3.653 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.053 -1.634 2.561 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.361 -1.430 4.917 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.686 -1.516 2.726 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.995 -1.311 5.088 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.156 -1.355 3.991 1.00 0.00 C ATOM 0 H PHE A 22 -10.289 -3.790 1.603 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.745 -3.564 4.518 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.671 -1.277 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.896 -1.148 4.248 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.462 -1.760 1.569 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.012 -1.396 5.778 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.033 -1.550 1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.583 -1.184 6.078 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.088 -1.264 4.123 1.00 0.00 H new ATOM 295 N THR A 23 -13.210 -2.944 4.180 1.00 0.00 N ATOM 296 CA THR A 23 -14.656 -2.957 3.995 1.00 0.00 C ATOM 297 C THR A 23 -15.137 -1.672 3.330 1.00 0.00 C ATOM 298 O THR A 23 -16.009 -1.702 2.462 1.00 0.00 O ATOM 299 CB THR A 23 -15.392 -3.134 5.336 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.808 -3.118 5.124 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.008 -2.033 6.314 1.00 0.00 C ATOM 0 H THR A 23 -12.908 -2.714 5.127 1.00 0.00 H new ATOM 0 HA THR A 23 -14.884 -3.805 3.349 1.00 0.00 H new ATOM 0 HB THR A 23 -15.100 -4.094 5.761 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.268 -3.233 5.981 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.540 -2.179 7.254 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.934 -2.067 6.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.274 -1.063 5.893 1.00 0.00 H new ATOM 309 N GLN A 24 -14.562 -0.547 3.742 1.00 0.00 N ATOM 310 CA GLN A 24 -14.933 0.748 3.185 1.00 0.00 C ATOM 311 C GLN A 24 -13.763 1.374 2.435 1.00 0.00 C ATOM 312 O GLN A 24 -12.623 0.925 2.555 1.00 0.00 O ATOM 313 CB GLN A 24 -15.403 1.689 4.296 1.00 0.00 C ATOM 314 CG GLN A 24 -16.711 1.261 4.943 1.00 0.00 C ATOM 315 CD GLN A 24 -17.486 2.429 5.521 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.664 2.531 6.735 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.952 3.319 4.652 1.00 0.00 N ATOM 0 H GLN A 24 -13.838 -0.506 4.459 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.750 0.591 2.481 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.630 1.747 5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.521 2.692 3.886 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.328 0.751 4.203 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.502 0.541 5.734 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.781 3.195 3.654 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.481 4.126 4.983 1.00 0.00 H new ATOM 326 N LYS A 25 -14.051 2.414 1.659 1.00 0.00 N ATOM 327 CA LYS A 25 -13.023 3.103 0.888 1.00 0.00 C ATOM 328 C LYS A 25 -12.195 4.019 1.783 1.00 0.00 C ATOM 329 O LYS A 25 -10.965 3.984 1.755 1.00 0.00 O ATOM 330 CB LYS A 25 -13.661 3.915 -0.240 1.00 0.00 C ATOM 331 CG LYS A 25 -12.650 4.559 -1.173 1.00 0.00 C ATOM 332 CD LYS A 25 -13.334 5.347 -2.278 1.00 0.00 C ATOM 333 CE LYS A 25 -12.324 5.920 -3.261 1.00 0.00 C ATOM 334 NZ LYS A 25 -11.462 6.957 -2.629 1.00 0.00 N ATOM 0 H LYS A 25 -14.989 2.798 1.548 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.362 2.351 0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.315 3.264 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.289 4.693 0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.998 5.221 -0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.017 3.788 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.033 4.700 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.918 6.157 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.699 5.116 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.850 6.354 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.870 7.406 -3.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.060 7.677 -2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.853 6.513 -1.912 1.00 0.00 H new ATOM 348 N ALA A 26 -12.877 4.838 2.578 1.00 0.00 N ATOM 349 CA ALA A 26 -12.204 5.760 3.483 1.00 0.00 C ATOM 350 C ALA A 26 -10.994 5.103 4.137 1.00 0.00 C ATOM 351 O ALA A 26 -9.939 5.723 4.279 1.00 0.00 O ATOM 352 CB ALA A 26 -13.174 6.259 4.545 1.00 0.00 C ATOM 0 H ALA A 26 -13.895 4.881 2.613 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.851 6.610 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.658 6.947 5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.005 6.775 4.065 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.554 5.413 5.117 1.00 0.00 H new ATOM 358 N HIS A 27 -11.152 3.844 4.534 1.00 0.00 N ATOM 359 CA HIS A 27 -10.071 3.103 5.174 1.00 0.00 C ATOM 360 C HIS A 27 -8.889 2.938 4.223 1.00 0.00 C ATOM 361 O HIS A 27 -7.733 3.088 4.621 1.00 0.00 O ATOM 362 CB HIS A 27 -10.566 1.731 5.632 1.00 0.00 C ATOM 363 CG HIS A 27 -11.404 1.781 6.873 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.260 0.766 7.244 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.513 2.732 7.830 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.861 1.091 8.375 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.424 2.279 8.752 1.00 0.00 N ATOM 0 H HIS A 27 -12.018 3.316 4.424 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.740 3.671 6.044 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.147 1.277 4.829 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.707 1.084 5.809 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.982 3.672 7.862 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.586 0.488 8.901 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.716 2.779 9.592 1.00 0.00 H new ATOM 375 N LEU A 28 -9.186 2.627 2.966 1.00 0.00 N ATOM 376 CA LEU A 28 -8.148 2.441 1.958 1.00 0.00 C ATOM 377 C LEU A 28 -7.447 3.760 1.648 1.00 0.00 C ATOM 378 O LEU A 28 -6.222 3.856 1.722 1.00 0.00 O ATOM 379 CB LEU A 28 -8.750 1.858 0.679 1.00 0.00 C ATOM 380 CG LEU A 28 -7.779 1.639 -0.481 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.088 0.290 -0.352 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.507 1.742 -1.814 1.00 0.00 C ATOM 0 H LEU A 28 -10.137 2.498 2.620 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.411 1.744 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.215 0.903 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.545 2.522 0.340 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.018 2.419 -0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.401 0.152 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.533 0.254 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.835 -0.504 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.800 1.583 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.290 0.985 -1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.954 2.732 -1.909 1.00 0.00 H new ATOM 394 N ALA A 29 -8.233 4.775 1.303 1.00 0.00 N ATOM 395 CA ALA A 29 -7.688 6.089 0.986 1.00 0.00 C ATOM 396 C ALA A 29 -6.832 6.619 2.132 1.00 0.00 C ATOM 397 O ALA A 29 -5.710 7.079 1.918 1.00 0.00 O ATOM 398 CB ALA A 29 -8.812 7.064 0.670 1.00 0.00 C ATOM 0 H ALA A 29 -9.249 4.712 1.236 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.051 5.989 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.391 8.041 0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.381 6.699 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.471 7.151 1.533 1.00 0.00 H new ATOM 404 N GLN A 30 -7.369 6.553 3.346 1.00 0.00 N ATOM 405 CA GLN A 30 -6.653 7.028 4.524 1.00 0.00 C ATOM 406 C GLN A 30 -5.442 6.149 4.816 1.00 0.00 C ATOM 407 O GLN A 30 -4.559 6.527 5.587 1.00 0.00 O ATOM 408 CB GLN A 30 -7.585 7.052 5.737 1.00 0.00 C ATOM 409 CG GLN A 30 -6.931 7.599 6.996 1.00 0.00 C ATOM 410 CD GLN A 30 -7.807 7.443 8.223 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.665 8.282 8.499 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.595 6.364 8.969 1.00 0.00 N ATOM 0 H GLN A 30 -8.297 6.176 3.539 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.304 8.041 4.322 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.460 7.657 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.940 6.040 5.932 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.985 7.085 7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.699 8.654 6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.873 5.694 8.703 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.154 6.206 9.807 1.00 0.00 H new ATOM 421 N HIS A 31 -5.405 4.974 4.196 1.00 0.00 N ATOM 422 CA HIS A 31 -4.301 4.041 4.389 1.00 0.00 C ATOM 423 C HIS A 31 -3.217 4.257 3.338 1.00 0.00 C ATOM 424 O HIS A 31 -2.109 4.687 3.655 1.00 0.00 O ATOM 425 CB HIS A 31 -4.807 2.599 4.329 1.00 0.00 C ATOM 426 CG HIS A 31 -3.749 1.608 3.953 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.708 1.265 4.791 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.575 0.884 2.823 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.939 0.374 4.191 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.443 0.125 2.996 1.00 0.00 N ATOM 0 H HIS A 31 -6.127 4.645 3.555 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.870 4.226 5.373 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.219 2.327 5.301 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.622 2.539 3.608 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.556 1.641 5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.208 0.900 1.948 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.049 -0.075 4.607 1.00 0.00 H new