USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 24 HIS : no HD1:sc= -0.231 X(o=-0.82,f=-1.2) USER MOD Set 1.2: A 25 HIS : no HD1:sc= -0.589 K(o=-0.82,f=-2) USER MOD Set 2.1: A 15 CYS SG : rot 21:sc= 1.25 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= -2.43! USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.33 K(o=-8.3,f=-9.9) USER MOD Set 2.4: A 32 GLN :FLIP amide:sc= -1.18! C(o=-14!,f=-8.3!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -3.63 K(o=-8.3,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.378 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -3.949 -5.752 0.006 1.00 0.00 N ATOM 139 CA TYR A 13 -3.001 -4.649 -0.099 1.00 0.00 C ATOM 140 C TYR A 13 -1.673 -5.007 0.560 1.00 0.00 C ATOM 141 O TYR A 13 -1.624 -5.327 1.747 1.00 0.00 O ATOM 142 CB TYR A 13 -3.580 -3.388 0.546 1.00 0.00 C ATOM 143 CG TYR A 13 -4.747 -2.800 -0.215 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.035 -3.291 -0.039 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.562 -1.754 -1.111 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.104 -2.757 -0.732 1.00 0.00 C ATOM 147 CE2 TYR A 13 -5.625 -1.213 -1.807 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.894 -1.718 -1.615 1.00 0.00 C ATOM 149 OH TYR A 13 -7.956 -1.183 -2.308 1.00 0.00 O ATOM 0 HA TYR A 13 -2.821 -4.458 -1.157 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.900 -3.623 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.794 -2.637 0.626 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.203 -4.104 0.652 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.570 -1.357 -1.266 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.099 -3.151 -0.583 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.464 -0.399 -2.498 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.638 -0.459 -2.887 1.00 0.00 H new ATOM 159 N GLU A 14 -0.598 -4.949 -0.220 1.00 0.00 N ATOM 160 CA GLU A 14 0.731 -5.267 0.288 1.00 0.00 C ATOM 161 C GLU A 14 1.756 -4.243 -0.192 1.00 0.00 C ATOM 162 O GLU A 14 1.605 -3.651 -1.261 1.00 0.00 O ATOM 163 CB GLU A 14 1.149 -6.670 -0.156 1.00 0.00 C ATOM 164 CG GLU A 14 0.644 -7.773 0.759 1.00 0.00 C ATOM 165 CD GLU A 14 -0.701 -8.321 0.325 1.00 0.00 C ATOM 166 OE1 GLU A 14 -0.959 -8.367 -0.896 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.497 -8.706 1.208 1.00 0.00 O ATOM 0 H GLU A 14 -0.622 -4.685 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 14 0.693 -5.235 1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.778 -6.848 -1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.237 -6.718 -0.203 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.372 -8.584 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.564 -7.388 1.776 1.00 0.00 H new ATOM 174 N CYS A 15 2.799 -4.040 0.605 1.00 0.00 N ATOM 175 CA CYS A 15 3.850 -3.089 0.264 1.00 0.00 C ATOM 176 C CYS A 15 4.930 -3.752 -0.585 1.00 0.00 C ATOM 177 O CYS A 15 5.414 -4.836 -0.257 1.00 0.00 O ATOM 178 CB CYS A 15 4.471 -2.506 1.535 1.00 0.00 C ATOM 179 SG CYS A 15 5.489 -1.022 1.252 1.00 0.00 S ATOM 0 H CYS A 15 2.939 -4.522 1.493 1.00 0.00 H new ATOM 0 HA CYS A 15 3.401 -2.283 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.674 -2.258 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.086 -3.270 2.010 1.00 0.00 H new ATOM 0 HG CYS A 15 5.155 -0.476 0.121 1.00 0.00 H new ATOM 184 N ASP A 16 5.303 -3.094 -1.677 1.00 0.00 N ATOM 185 CA ASP A 16 6.326 -3.619 -2.574 1.00 0.00 C ATOM 186 C ASP A 16 7.722 -3.259 -2.074 1.00 0.00 C ATOM 187 O ASP A 16 8.672 -3.186 -2.854 1.00 0.00 O ATOM 188 CB ASP A 16 6.122 -3.076 -3.989 1.00 0.00 C ATOM 189 CG ASP A 16 4.970 -3.751 -4.708 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.062 -4.265 -4.021 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.977 -3.765 -5.956 1.00 0.00 O ATOM 0 H ASP A 16 4.912 -2.196 -1.963 1.00 0.00 H new ATOM 0 HA ASP A 16 6.235 -4.705 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.937 -2.003 -3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.037 -3.216 -4.564 1.00 0.00 H new ATOM 196 N VAL A 17 7.839 -3.034 -0.769 1.00 0.00 N ATOM 197 CA VAL A 17 9.118 -2.682 -0.166 1.00 0.00 C ATOM 198 C VAL A 17 9.407 -3.550 1.054 1.00 0.00 C ATOM 199 O VAL A 17 10.490 -4.124 1.179 1.00 0.00 O ATOM 200 CB VAL A 17 9.152 -1.200 0.253 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.490 -0.856 0.890 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.876 -0.303 -0.944 1.00 0.00 C ATOM 0 H VAL A 17 7.063 -3.089 -0.109 1.00 0.00 H new ATOM 0 HA VAL A 17 9.883 -2.856 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 17 8.370 -1.031 0.993 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.496 0.195 1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.643 -1.477 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.292 -1.039 0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.904 0.741 -0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.634 -0.473 -1.708 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.892 -0.533 -1.352 1.00 0.00 H new ATOM 212 N CYS A 18 8.433 -3.643 1.952 1.00 0.00 N ATOM 213 CA CYS A 18 8.581 -4.440 3.163 1.00 0.00 C ATOM 214 C CYS A 18 7.633 -5.636 3.146 1.00 0.00 C ATOM 215 O CYS A 18 7.666 -6.480 4.043 1.00 0.00 O ATOM 216 CB CYS A 18 8.314 -3.582 4.401 1.00 0.00 C ATOM 217 SG CYS A 18 6.711 -2.717 4.374 1.00 0.00 S ATOM 0 H CYS A 18 7.531 -3.175 1.864 1.00 0.00 H new ATOM 0 HA CYS A 18 9.606 -4.810 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.357 -4.217 5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.111 -2.845 4.498 1.00 0.00 H new ATOM 0 HG CYS A 18 6.538 -2.160 3.212 1.00 0.00 H new ATOM 222 N ARG A 19 6.791 -5.702 2.120 1.00 0.00 N ATOM 223 CA ARG A 19 5.834 -6.794 1.987 1.00 0.00 C ATOM 224 C ARG A 19 4.803 -6.754 3.111 1.00 0.00 C ATOM 225 O ARG A 19 4.342 -7.793 3.584 1.00 0.00 O ATOM 226 CB ARG A 19 6.559 -8.141 1.993 1.00 0.00 C ATOM 227 CG ARG A 19 7.636 -8.258 0.927 1.00 0.00 C ATOM 228 CD ARG A 19 7.034 -8.508 -0.447 1.00 0.00 C ATOM 229 NE ARG A 19 6.524 -9.870 -0.582 1.00 0.00 N ATOM 230 CZ ARG A 19 6.124 -10.395 -1.735 1.00 0.00 C ATOM 231 NH1 ARG A 19 6.175 -9.675 -2.847 1.00 0.00 N ATOM 232 NH2 ARG A 19 5.673 -11.642 -1.776 1.00 0.00 N ATOM 0 H ARG A 19 6.752 -5.013 1.369 1.00 0.00 H new ATOM 0 HA ARG A 19 5.315 -6.674 1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 19 7.011 -8.296 2.973 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.829 -8.938 1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.229 -7.344 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.315 -9.072 1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.225 -7.799 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.789 -8.326 -1.212 1.00 0.00 H new ATOM 0 HE ARG A 19 6.472 -10.450 0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.522 -8.716 -2.818 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.867 -10.080 -3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.633 -12.198 -0.922 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.366 -12.044 -2.662 1.00 0.00 H new ATOM 246 N LYS A 20 4.446 -5.547 3.536 1.00 0.00 N ATOM 247 CA LYS A 20 3.469 -5.369 4.605 1.00 0.00 C ATOM 248 C LYS A 20 2.070 -5.752 4.132 1.00 0.00 C ATOM 249 O LYS A 20 1.877 -6.129 2.977 1.00 0.00 O ATOM 250 CB LYS A 20 3.474 -3.919 5.093 1.00 0.00 C ATOM 251 CG LYS A 20 4.439 -3.666 6.238 1.00 0.00 C ATOM 252 CD LYS A 20 3.868 -4.142 7.564 1.00 0.00 C ATOM 253 CE LYS A 20 2.873 -3.143 8.133 1.00 0.00 C ATOM 254 NZ LYS A 20 2.145 -3.694 9.309 1.00 0.00 N ATOM 0 H LYS A 20 4.819 -4.677 3.157 1.00 0.00 H new ATOM 0 HA LYS A 20 3.747 -6.024 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.732 -3.265 4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.467 -3.648 5.411 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.381 -4.178 6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.662 -2.601 6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.378 -5.106 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.679 -4.296 8.276 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.398 -2.233 8.424 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.157 -2.864 7.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.476 -2.983 9.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.623 -4.548 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.826 -3.937 10.056 1.00 0.00 H new ATOM 268 N ALA A 21 1.098 -5.652 5.033 1.00 0.00 N ATOM 269 CA ALA A 21 -0.283 -5.985 4.707 1.00 0.00 C ATOM 270 C ALA A 21 -1.258 -5.160 5.541 1.00 0.00 C ATOM 271 O ALA A 21 -1.153 -5.108 6.766 1.00 0.00 O ATOM 272 CB ALA A 21 -0.531 -7.471 4.918 1.00 0.00 C ATOM 0 H ALA A 21 1.242 -5.343 5.994 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.451 -5.745 3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.566 -7.706 4.671 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.135 -8.046 4.275 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.340 -7.727 5.960 1.00 0.00 H new ATOM 278 N PHE A 22 -2.206 -4.516 4.868 1.00 0.00 N ATOM 279 CA PHE A 22 -3.199 -3.692 5.547 1.00 0.00 C ATOM 280 C PHE A 22 -4.607 -4.032 5.068 1.00 0.00 C ATOM 281 O PHE A 22 -4.786 -4.842 4.159 1.00 0.00 O ATOM 282 CB PHE A 22 -2.911 -2.208 5.307 1.00 0.00 C ATOM 283 CG PHE A 22 -1.478 -1.829 5.549 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.503 -2.116 4.606 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.105 -1.187 6.719 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.817 -1.768 4.825 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.213 -0.836 6.943 1.00 0.00 C ATOM 288 CZ PHE A 22 1.175 -1.128 5.996 1.00 0.00 C ATOM 0 H PHE A 22 -2.307 -4.549 3.854 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.138 -3.899 6.615 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.177 -1.956 4.280 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.551 -1.612 5.958 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.778 -2.617 3.690 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.853 -0.958 7.464 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.567 -1.996 4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.490 -0.334 7.858 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.206 -0.856 6.171 1.00 0.00 H new ATOM 298 N SER A 23 -5.603 -3.406 5.687 1.00 0.00 N ATOM 299 CA SER A 23 -6.996 -3.645 5.328 1.00 0.00 C ATOM 300 C SER A 23 -7.461 -2.653 4.266 1.00 0.00 C ATOM 301 O SER A 23 -7.844 -3.042 3.162 1.00 0.00 O ATOM 302 CB SER A 23 -7.889 -3.541 6.566 1.00 0.00 C ATOM 303 OG SER A 23 -7.674 -2.317 7.248 1.00 0.00 O ATOM 0 H SER A 23 -5.471 -2.730 6.439 1.00 0.00 H new ATOM 0 HA SER A 23 -7.072 -4.652 4.918 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.936 -3.618 6.271 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.685 -4.376 7.237 1.00 0.00 H new ATOM 0 HG SER A 23 -8.257 -2.274 8.034 1.00 0.00 H new ATOM 309 N HIS A 24 -7.425 -1.369 4.608 1.00 0.00 N ATOM 310 CA HIS A 24 -7.842 -0.320 3.685 1.00 0.00 C ATOM 311 C HIS A 24 -6.689 0.092 2.775 1.00 0.00 C ATOM 312 O HIS A 24 -5.522 0.016 3.161 1.00 0.00 O ATOM 313 CB HIS A 24 -8.356 0.895 4.459 1.00 0.00 C ATOM 314 CG HIS A 24 -9.381 1.691 3.711 1.00 0.00 C ATOM 315 ND1 HIS A 24 -9.128 2.942 3.189 1.00 0.00 N ATOM 316 CD2 HIS A 24 -10.666 1.407 3.397 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.214 3.394 2.589 1.00 0.00 C ATOM 318 NE2 HIS A 24 -11.162 2.481 2.700 1.00 0.00 N ATOM 0 H HIS A 24 -7.111 -1.030 5.518 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.648 -0.714 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.786 0.559 5.403 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.514 1.542 4.705 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.202 0.504 3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.311 4.348 2.092 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.109 2.561 2.328 1.00 0.00 H new ATOM 326 N HIS A 25 -7.023 0.529 1.565 1.00 0.00 N ATOM 327 CA HIS A 25 -6.016 0.954 0.599 1.00 0.00 C ATOM 328 C HIS A 25 -5.200 2.123 1.144 1.00 0.00 C ATOM 329 O HIS A 25 -3.988 2.192 0.945 1.00 0.00 O ATOM 330 CB HIS A 25 -6.678 1.350 -0.720 1.00 0.00 C ATOM 331 CG HIS A 25 -7.273 2.724 -0.703 1.00 0.00 C ATOM 332 ND1 HIS A 25 -8.420 3.039 -0.005 1.00 0.00 N ATOM 333 CD2 HIS A 25 -6.873 3.869 -1.303 1.00 0.00 C ATOM 334 CE1 HIS A 25 -8.700 4.318 -0.177 1.00 0.00 C ATOM 335 NE2 HIS A 25 -7.776 4.845 -0.961 1.00 0.00 N ATOM 0 H HIS A 25 -7.984 0.598 1.230 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.343 0.115 0.421 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -5.939 1.293 -1.519 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.459 0.628 -0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.005 3.992 -1.934 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -9.541 4.844 0.250 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -7.740 5.819 -1.263 1.00 0.00 H new ATOM 343 N ALA A 26 -5.874 3.039 1.830 1.00 0.00 N ATOM 344 CA ALA A 26 -5.212 4.204 2.404 1.00 0.00 C ATOM 345 C ALA A 26 -4.089 3.788 3.347 1.00 0.00 C ATOM 346 O ALA A 26 -2.937 4.184 3.169 1.00 0.00 O ATOM 347 CB ALA A 26 -6.221 5.078 3.134 1.00 0.00 C ATOM 0 H ALA A 26 -6.879 2.997 2.002 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.772 4.779 1.589 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.713 5.944 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.986 5.413 2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.688 4.504 3.934 1.00 0.00 H new ATOM 353 N SER A 27 -4.432 2.987 4.351 1.00 0.00 N ATOM 354 CA SER A 27 -3.453 2.521 5.326 1.00 0.00 C ATOM 355 C SER A 27 -2.130 2.178 4.646 1.00 0.00 C ATOM 356 O SER A 27 -1.063 2.282 5.252 1.00 0.00 O ATOM 357 CB SER A 27 -3.988 1.298 6.073 1.00 0.00 C ATOM 358 OG SER A 27 -4.979 1.668 7.015 1.00 0.00 O ATOM 0 H SER A 27 -5.380 2.647 4.510 1.00 0.00 H new ATOM 0 HA SER A 27 -3.277 3.325 6.040 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.407 0.587 5.360 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.168 0.792 6.583 1.00 0.00 H new ATOM 0 HG SER A 27 -5.306 0.868 7.477 1.00 0.00 H new ATOM 364 N LEU A 28 -2.210 1.770 3.385 1.00 0.00 N ATOM 365 CA LEU A 28 -1.020 1.412 2.620 1.00 0.00 C ATOM 366 C LEU A 28 -0.361 2.652 2.025 1.00 0.00 C ATOM 367 O LEU A 28 0.779 2.982 2.353 1.00 0.00 O ATOM 368 CB LEU A 28 -1.382 0.428 1.506 1.00 0.00 C ATOM 369 CG LEU A 28 -0.239 0.012 0.580 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.756 -0.867 1.323 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.781 -0.710 -0.645 1.00 0.00 C ATOM 0 H LEU A 28 -3.086 1.679 2.870 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.311 0.938 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.798 -0.470 1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.171 0.872 0.899 1.00 0.00 H new ATOM 0 HG LEU A 28 0.279 0.911 0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.563 -1.154 0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.168 -0.316 2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.251 -1.762 1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.047 -0.999 -1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.324 -1.601 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.454 -0.048 -1.189 1.00 0.00 H new ATOM 383 N THR A 29 -1.087 3.338 1.148 1.00 0.00 N ATOM 384 CA THR A 29 -0.574 4.543 0.507 1.00 0.00 C ATOM 385 C THR A 29 0.075 5.473 1.525 1.00 0.00 C ATOM 386 O THR A 29 1.097 6.098 1.243 1.00 0.00 O ATOM 387 CB THR A 29 -1.691 5.306 -0.230 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.130 6.105 -1.277 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.466 6.193 0.732 1.00 0.00 C ATOM 0 H THR A 29 -2.032 3.080 0.865 1.00 0.00 H new ATOM 0 HA THR A 29 0.175 4.222 -0.217 1.00 0.00 H new ATOM 0 HB THR A 29 -2.377 4.576 -0.659 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.847 6.586 -1.742 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.249 6.722 0.189 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.916 5.578 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.788 6.916 1.187 1.00 0.00 H new ATOM 397 N GLN A 30 -0.524 5.559 2.708 1.00 0.00 N ATOM 398 CA GLN A 30 -0.003 6.414 3.768 1.00 0.00 C ATOM 399 C GLN A 30 1.230 5.790 4.414 1.00 0.00 C ATOM 400 O GLN A 30 2.117 6.496 4.894 1.00 0.00 O ATOM 401 CB GLN A 30 -1.078 6.662 4.827 1.00 0.00 C ATOM 402 CG GLN A 30 -1.988 7.837 4.507 1.00 0.00 C ATOM 403 CD GLN A 30 -3.130 7.978 5.494 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.163 7.301 6.522 1.00 0.00 O ATOM 405 NE2 GLN A 30 -4.073 8.860 5.186 1.00 0.00 N ATOM 0 H GLN A 30 -1.370 5.047 2.957 1.00 0.00 H new ATOM 0 HA GLN A 30 0.285 7.367 3.323 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.684 5.763 4.935 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.595 6.838 5.788 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.401 8.755 4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.394 7.714 3.503 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.005 9.399 4.323 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.866 8.998 5.812 1.00 0.00 H new ATOM 414 N HIS A 31 1.278 4.461 4.423 1.00 0.00 N ATOM 415 CA HIS A 31 2.403 3.741 5.010 1.00 0.00 C ATOM 416 C HIS A 31 3.637 3.840 4.118 1.00 0.00 C ATOM 417 O HIS A 31 4.712 4.228 4.573 1.00 0.00 O ATOM 418 CB HIS A 31 2.036 2.274 5.233 1.00 0.00 C ATOM 419 CG HIS A 31 3.205 1.343 5.139 1.00 0.00 C ATOM 420 ND1 HIS A 31 3.846 0.825 6.244 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.848 0.836 4.061 1.00 0.00 C ATOM 422 CE1 HIS A 31 4.834 0.041 5.851 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.857 0.030 4.530 1.00 0.00 N ATOM 0 H HIS A 31 0.552 3.862 4.031 1.00 0.00 H new ATOM 0 HA HIS A 31 2.634 4.200 5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.576 2.168 6.216 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.287 1.979 4.497 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.612 1.029 3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.508 -0.499 6.499 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.516 -0.492 3.953 1.00 0.00 H new ATOM 431 N GLN A 32 3.472 3.485 2.848 1.00 0.00 N ATOM 432 CA GLN A 32 4.573 3.533 1.893 1.00 0.00 C ATOM 433 C GLN A 32 5.512 4.694 2.202 1.00 0.00 C ATOM 434 O GLN A 32 6.721 4.602 1.988 1.00 0.00 O ATOM 435 CB GLN A 32 4.035 3.662 0.467 1.00 0.00 C ATOM 436 CG GLN A 32 3.658 2.331 -0.164 1.00 0.00 C ATOM 437 CD GLN A 32 4.815 1.686 -0.901 1.00 0.00 C ATOM 438 OE1 GLN A 32 4.727 0.378 -1.113 1.00 0.00 O flip ATOM 439 NE2 GLN A 32 5.778 2.356 -1.276 1.00 0.00 N flip ATOM 0 H GLN A 32 2.587 3.161 2.457 1.00 0.00 H new ATOM 0 HA GLN A 32 5.135 2.603 1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.160 4.312 0.475 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.787 4.149 -0.154 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.303 1.653 0.612 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.830 2.483 -0.857 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.804 3.359 -1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.549 1.908 -1.771 1.00 0.00 H new ATOM 448 N ARG A 33 4.947 5.787 2.706 1.00 0.00 N ATOM 449 CA ARG A 33 5.734 6.967 3.043 1.00 0.00 C ATOM 450 C ARG A 33 7.022 6.575 3.760 1.00 0.00 C ATOM 451 O ARG A 33 8.108 7.031 3.402 1.00 0.00 O ATOM 452 CB ARG A 33 4.917 7.917 3.921 1.00 0.00 C ATOM 453 CG ARG A 33 4.001 8.839 3.133 1.00 0.00 C ATOM 454 CD ARG A 33 2.983 8.053 2.322 1.00 0.00 C ATOM 455 NE ARG A 33 3.521 7.625 1.033 1.00 0.00 N ATOM 456 CZ ARG A 33 3.516 8.387 -0.055 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.004 9.609 -0.010 1.00 0.00 N ATOM 458 NH2 ARG A 33 4.025 7.927 -1.191 1.00 0.00 N ATOM 0 H ARG A 33 3.948 5.879 2.890 1.00 0.00 H new ATOM 0 HA ARG A 33 5.996 7.476 2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.317 7.330 4.616 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.599 8.521 4.520 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.482 9.510 3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.597 9.462 2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.664 7.179 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.097 8.667 2.159 1.00 0.00 H new ATOM 0 HE ARG A 33 3.922 6.690 0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.613 9.966 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.001 10.192 -0.847 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.420 6.988 -1.229 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.021 8.513 -2.026 1.00 0.00 H new ATOM 472 N VAL A 34 6.893 5.729 4.777 1.00 0.00 N ATOM 473 CA VAL A 34 8.047 5.275 5.545 1.00 0.00 C ATOM 474 C VAL A 34 9.270 5.104 4.651 1.00 0.00 C ATOM 475 O VAL A 34 10.401 5.340 5.076 1.00 0.00 O ATOM 476 CB VAL A 34 7.756 3.942 6.259 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.587 4.094 7.220 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.483 2.842 5.244 1.00 0.00 C ATOM 0 H VAL A 34 6.001 5.344 5.088 1.00 0.00 H new ATOM 0 HA VAL A 34 8.252 6.042 6.292 1.00 0.00 H new ATOM 0 HB VAL A 34 8.636 3.661 6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.397 3.142 7.715 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.827 4.850 7.968 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.699 4.399 6.667 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.279 1.907 5.766 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.620 3.114 4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.354 2.716 4.601 1.00 0.00 H new ATOM 488 N HIS A 35 9.035 4.693 3.409 1.00 0.00 N ATOM 489 CA HIS A 35 10.118 4.492 2.453 1.00 0.00 C ATOM 490 C HIS A 35 10.330 5.739 1.601 1.00 0.00 C ATOM 491 O HIS A 35 9.392 6.495 1.346 1.00 0.00 O ATOM 492 CB HIS A 35 9.817 3.292 1.554 1.00 0.00 C ATOM 493 CG HIS A 35 9.269 2.111 2.296 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.970 1.451 3.283 1.00 0.00 N ATOM 495 CD2 HIS A 35 8.080 1.473 2.190 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.236 0.457 3.751 1.00 0.00 C ATOM 497 NE2 HIS A 35 8.084 0.449 3.105 1.00 0.00 N ATOM 0 H HIS A 35 8.105 4.493 3.041 1.00 0.00 H new ATOM 0 HA HIS A 35 11.032 4.297 3.014 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.103 3.593 0.787 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.731 2.995 1.039 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.908 1.692 3.602 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.277 1.723 1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.528 -0.232 4.530 1.00 0.00 H new