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 157:sc= 0.0311 USER MOD Set 1.2: A 18 CYS SG : rot -135:sc= -2.04 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.754 K(o=-1.3,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 -57:sc= 0.0836 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= -0.0689 K(o=-0.069,f=-2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.2) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.426 -4.762 -2.188 1.00 0.00 N ATOM 125 CA PRO A 12 -14.161 -4.083 -3.460 1.00 0.00 C ATOM 126 C PRO A 12 -12.973 -3.131 -3.372 1.00 0.00 C ATOM 127 O PRO A 12 -12.622 -2.470 -4.349 1.00 0.00 O ATOM 128 CB PRO A 12 -15.452 -3.305 -3.723 1.00 0.00 C ATOM 129 CG PRO A 12 -16.046 -3.090 -2.373 1.00 0.00 C ATOM 130 CD PRO A 12 -15.675 -4.299 -1.560 1.00 0.00 C ATOM 0 HA PRO A 12 -13.903 -4.787 -4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.249 -2.357 -4.222 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.128 -3.866 -4.368 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.659 -2.179 -1.917 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.129 -2.979 -2.436 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.527 -4.047 -0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.451 -5.063 -1.599 1.00 0.00 H new ATOM 138 N TYR A 13 -12.359 -3.066 -2.196 1.00 0.00 N ATOM 139 CA TYR A 13 -11.211 -2.193 -1.980 1.00 0.00 C ATOM 140 C TYR A 13 -10.012 -2.985 -1.468 1.00 0.00 C ATOM 141 O TYR A 13 -9.995 -3.434 -0.322 1.00 0.00 O ATOM 142 CB TYR A 13 -11.566 -1.085 -0.987 1.00 0.00 C ATOM 143 CG TYR A 13 -12.913 -0.449 -1.246 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.114 0.377 -2.346 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.985 -0.673 -0.391 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.343 0.961 -2.586 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.218 -0.094 -0.624 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.392 0.722 -1.723 1.00 0.00 C ATOM 149 OH TYR A 13 -16.617 1.301 -1.958 1.00 0.00 O ATOM 0 H TYR A 13 -12.637 -3.607 -1.377 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.944 -1.743 -2.936 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.556 -1.496 0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.796 -0.314 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.295 0.565 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.852 -1.311 0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.481 1.601 -3.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.041 -0.279 0.050 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.247 1.030 -1.258 1.00 0.00 H new ATOM 159 N GLU A 14 -9.011 -3.152 -2.326 1.00 0.00 N ATOM 160 CA GLU A 14 -7.807 -3.890 -1.961 1.00 0.00 C ATOM 161 C GLU A 14 -6.554 -3.128 -2.381 1.00 0.00 C ATOM 162 O GLU A 14 -6.454 -2.648 -3.511 1.00 0.00 O ATOM 163 CB GLU A 14 -7.816 -5.276 -2.609 1.00 0.00 C ATOM 164 CG GLU A 14 -6.975 -6.300 -1.866 1.00 0.00 C ATOM 165 CD GLU A 14 -6.773 -7.576 -2.660 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.479 -7.480 -3.870 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.910 -8.669 -2.072 1.00 0.00 O ATOM 0 H GLU A 14 -9.010 -2.787 -3.278 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.796 -4.004 -0.877 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.844 -5.635 -2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.451 -5.192 -3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.004 -5.865 -1.631 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.455 -6.539 -0.917 1.00 0.00 H new ATOM 174 N CYS A 15 -5.598 -3.021 -1.464 1.00 0.00 N ATOM 175 CA CYS A 15 -4.351 -2.318 -1.737 1.00 0.00 C ATOM 176 C CYS A 15 -3.470 -3.122 -2.689 1.00 0.00 C ATOM 177 O CYS A 15 -3.695 -4.313 -2.904 1.00 0.00 O ATOM 178 CB CYS A 15 -3.597 -2.048 -0.432 1.00 0.00 C ATOM 179 SG CYS A 15 -2.548 -0.560 -0.474 1.00 0.00 S ATOM 0 H CYS A 15 -5.664 -3.413 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.595 -1.368 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.319 -1.948 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.975 -2.912 -0.199 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.346 -0.137 0.739 1.00 0.00 H new ATOM 184 N LYS A 16 -2.466 -2.462 -3.256 1.00 0.00 N ATOM 185 CA LYS A 16 -1.549 -3.114 -4.184 1.00 0.00 C ATOM 186 C LYS A 16 -0.175 -3.304 -3.548 1.00 0.00 C ATOM 187 O LYS A 16 0.452 -4.352 -3.703 1.00 0.00 O ATOM 188 CB LYS A 16 -1.419 -2.290 -5.467 1.00 0.00 C ATOM 189 CG LYS A 16 -2.721 -2.154 -6.236 1.00 0.00 C ATOM 190 CD LYS A 16 -2.473 -1.840 -7.702 1.00 0.00 C ATOM 191 CE LYS A 16 -3.767 -1.847 -8.501 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.436 -0.517 -8.483 1.00 0.00 N ATOM 0 H LYS A 16 -2.266 -1.476 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.955 -4.095 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.050 -1.296 -5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.672 -2.753 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.292 -3.079 -6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.326 -1.364 -5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.995 -0.864 -7.790 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.782 -2.572 -8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.556 -2.134 -9.531 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.442 -2.599 -8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.314 -0.563 -9.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.660 -0.254 -7.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.802 0.196 -8.896 1.00 0.00 H new ATOM 206 N VAL A 17 0.286 -2.285 -2.830 1.00 0.00 N ATOM 207 CA VAL A 17 1.584 -2.341 -2.168 1.00 0.00 C ATOM 208 C VAL A 17 1.580 -3.363 -1.037 1.00 0.00 C ATOM 209 O VAL A 17 2.395 -4.286 -1.017 1.00 0.00 O ATOM 210 CB VAL A 17 1.985 -0.966 -1.602 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.301 -1.064 -0.845 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.079 0.063 -2.719 1.00 0.00 C ATOM 0 H VAL A 17 -0.220 -1.410 -2.692 1.00 0.00 H new ATOM 0 HA VAL A 17 2.312 -2.641 -2.922 1.00 0.00 H new ATOM 0 HB VAL A 17 1.214 -0.641 -0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.569 -0.083 -0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.195 -1.769 -0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.084 -1.411 -1.520 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.363 1.029 -2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.829 -0.254 -3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.112 0.152 -3.214 1.00 0.00 H new ATOM 222 N CYS A 18 0.658 -3.192 -0.096 1.00 0.00 N ATOM 223 CA CYS A 18 0.547 -4.099 1.040 1.00 0.00 C ATOM 224 C CYS A 18 -0.370 -5.274 0.711 1.00 0.00 C ATOM 225 O CYS A 18 -0.213 -6.368 1.253 1.00 0.00 O ATOM 226 CB CYS A 18 0.016 -3.352 2.266 1.00 0.00 C ATOM 227 SG CYS A 18 -1.731 -2.853 2.134 1.00 0.00 S ATOM 0 H CYS A 18 -0.024 -2.433 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 18 1.541 -4.487 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.136 -3.986 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.625 -2.463 2.429 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.864 -1.627 2.546 1.00 0.00 H new ATOM 232 N SER A 19 -1.327 -5.038 -0.181 1.00 0.00 N ATOM 233 CA SER A 19 -2.271 -6.075 -0.581 1.00 0.00 C ATOM 234 C SER A 19 -3.263 -6.368 0.541 1.00 0.00 C ATOM 235 O SER A 19 -3.544 -7.526 0.851 1.00 0.00 O ATOM 236 CB SER A 19 -1.525 -7.355 -0.964 1.00 0.00 C ATOM 237 OG SER A 19 -2.363 -8.237 -1.690 1.00 0.00 O ATOM 0 H SER A 19 -1.469 -4.138 -0.640 1.00 0.00 H new ATOM 0 HA SER A 19 -2.824 -5.713 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.650 -7.104 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.163 -7.851 -0.064 1.00 0.00 H new ATOM 0 HG SER A 19 -3.158 -8.447 -1.156 1.00 0.00 H new ATOM 243 N LYS A 20 -3.791 -5.310 1.146 1.00 0.00 N ATOM 244 CA LYS A 20 -4.753 -5.451 2.233 1.00 0.00 C ATOM 245 C LYS A 20 -6.164 -5.120 1.757 1.00 0.00 C ATOM 246 O LYS A 20 -6.356 -4.237 0.921 1.00 0.00 O ATOM 247 CB LYS A 20 -4.371 -4.539 3.401 1.00 0.00 C ATOM 248 CG LYS A 20 -4.875 -5.030 4.747 1.00 0.00 C ATOM 249 CD LYS A 20 -6.296 -4.562 5.014 1.00 0.00 C ATOM 250 CE LYS A 20 -6.576 -4.455 6.505 1.00 0.00 C ATOM 251 NZ LYS A 20 -6.794 -5.790 7.126 1.00 0.00 N ATOM 0 H LYS A 20 -3.569 -4.345 0.902 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.735 -6.488 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.285 -4.448 3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.768 -3.541 3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.838 -6.119 4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.217 -4.668 5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.456 -3.592 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.001 -5.258 4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.740 -3.958 6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.456 -3.832 6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.982 -5.674 8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.608 -6.254 6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.945 -6.376 6.996 1.00 0.00 H new ATOM 265 N ALA A 21 -7.148 -5.833 2.295 1.00 0.00 N ATOM 266 CA ALA A 21 -8.541 -5.612 1.928 1.00 0.00 C ATOM 267 C ALA A 21 -9.262 -4.780 2.984 1.00 0.00 C ATOM 268 O ALA A 21 -9.140 -5.038 4.181 1.00 0.00 O ATOM 269 CB ALA A 21 -9.251 -6.942 1.726 1.00 0.00 C ATOM 0 H ALA A 21 -7.006 -6.569 2.987 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.560 -5.057 0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.291 -6.762 1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.758 -7.500 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.214 -7.518 2.650 1.00 0.00 H new ATOM 275 N PHE A 22 -10.012 -3.781 2.532 1.00 0.00 N ATOM 276 CA PHE A 22 -10.752 -2.910 3.438 1.00 0.00 C ATOM 277 C PHE A 22 -12.247 -2.953 3.135 1.00 0.00 C ATOM 278 O PHE A 22 -12.656 -3.031 1.976 1.00 0.00 O ATOM 279 CB PHE A 22 -10.239 -1.473 3.330 1.00 0.00 C ATOM 280 CG PHE A 22 -8.742 -1.364 3.395 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.960 -1.730 2.311 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.118 -0.895 4.539 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.583 -1.631 2.367 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.741 -0.793 4.601 1.00 0.00 C ATOM 285 CZ PHE A 22 -5.972 -1.163 3.514 1.00 0.00 C ATOM 0 H PHE A 22 -10.124 -3.554 1.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.596 -3.269 4.455 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.586 -1.041 2.391 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.674 -0.879 4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.432 -2.097 1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.714 -0.606 5.392 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.985 -1.919 1.515 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.266 -0.424 5.498 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.896 -1.086 3.561 1.00 0.00 H new ATOM 295 N THR A 23 -13.060 -2.902 4.186 1.00 0.00 N ATOM 296 CA THR A 23 -14.509 -2.937 4.033 1.00 0.00 C ATOM 297 C THR A 23 -15.034 -1.620 3.474 1.00 0.00 C ATOM 298 O THR A 23 -16.035 -1.595 2.757 1.00 0.00 O ATOM 299 CB THR A 23 -15.208 -3.227 5.375 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.628 -3.231 5.196 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.826 -2.189 6.420 1.00 0.00 C ATOM 0 H THR A 23 -12.739 -2.836 5.152 1.00 0.00 H new ATOM 0 HA THR A 23 -14.734 -3.741 3.333 1.00 0.00 H new ATOM 0 HB THR A 23 -14.883 -4.207 5.724 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.065 -3.418 6.053 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.332 -2.415 7.359 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.747 -2.209 6.575 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.125 -1.199 6.076 1.00 0.00 H new ATOM 309 N GLN A 24 -14.354 -0.527 3.806 1.00 0.00 N ATOM 310 CA GLN A 24 -14.753 0.793 3.335 1.00 0.00 C ATOM 311 C GLN A 24 -13.666 1.413 2.463 1.00 0.00 C ATOM 312 O GLN A 24 -12.480 1.136 2.640 1.00 0.00 O ATOM 313 CB GLN A 24 -15.056 1.710 4.522 1.00 0.00 C ATOM 314 CG GLN A 24 -16.213 1.229 5.382 1.00 0.00 C ATOM 315 CD GLN A 24 -17.561 1.677 4.851 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.641 2.544 3.981 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.629 1.085 5.373 1.00 0.00 N ATOM 0 H GLN A 24 -13.524 -0.530 4.399 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.654 0.679 2.732 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.164 1.794 5.142 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.282 2.709 4.150 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.192 0.141 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.085 1.602 6.398 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.516 0.371 6.093 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.563 1.344 5.054 1.00 0.00 H new ATOM 326 N LYS A 25 -14.079 2.253 1.520 1.00 0.00 N ATOM 327 CA LYS A 25 -13.141 2.914 0.620 1.00 0.00 C ATOM 328 C LYS A 25 -12.301 3.943 1.369 1.00 0.00 C ATOM 329 O LYS A 25 -11.128 4.146 1.057 1.00 0.00 O ATOM 330 CB LYS A 25 -13.894 3.591 -0.527 1.00 0.00 C ATOM 331 CG LYS A 25 -14.891 4.640 -0.064 1.00 0.00 C ATOM 332 CD LYS A 25 -15.120 5.700 -1.129 1.00 0.00 C ATOM 333 CE LYS A 25 -16.378 6.508 -0.849 1.00 0.00 C ATOM 334 NZ LYS A 25 -16.856 7.228 -2.062 1.00 0.00 N ATOM 0 H LYS A 25 -15.057 2.492 1.359 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.474 2.156 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.173 4.058 -1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.421 2.831 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.838 4.160 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.526 5.112 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.259 6.367 -1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.202 5.224 -2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.163 5.844 -0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.178 7.227 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.715 7.767 -1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -16.117 7.880 -2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.071 6.540 -2.812 1.00 0.00 H new ATOM 348 N ALA A 26 -12.909 4.589 2.358 1.00 0.00 N ATOM 349 CA ALA A 26 -12.216 5.595 3.154 1.00 0.00 C ATOM 350 C ALA A 26 -10.967 5.013 3.807 1.00 0.00 C ATOM 351 O ALA A 26 -9.901 5.630 3.793 1.00 0.00 O ATOM 352 CB ALA A 26 -13.149 6.167 4.211 1.00 0.00 C ATOM 0 H ALA A 26 -13.880 4.434 2.628 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.905 6.399 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.618 6.917 4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.009 6.628 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.489 5.366 4.868 1.00 0.00 H new ATOM 358 N HIS A 27 -11.105 3.821 4.380 1.00 0.00 N ATOM 359 CA HIS A 27 -9.987 3.156 5.040 1.00 0.00 C ATOM 360 C HIS A 27 -8.807 3.003 4.085 1.00 0.00 C ATOM 361 O HIS A 27 -7.672 3.339 4.426 1.00 0.00 O ATOM 362 CB HIS A 27 -10.418 1.785 5.561 1.00 0.00 C ATOM 363 CG HIS A 27 -9.651 1.333 6.765 1.00 0.00 C ATOM 364 ND1 HIS A 27 -10.099 0.346 7.618 1.00 0.00 N ATOM 365 CD2 HIS A 27 -8.457 1.739 7.258 1.00 0.00 C ATOM 366 CE1 HIS A 27 -9.215 0.166 8.583 1.00 0.00 C ATOM 367 NE2 HIS A 27 -8.209 0.998 8.387 1.00 0.00 N ATOM 0 H HIS A 27 -11.979 3.296 4.400 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.673 3.774 5.882 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.479 1.816 5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -10.297 1.049 4.766 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.818 2.504 6.841 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.301 -0.542 9.394 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.382 1.077 8.978 1.00 0.00 H new ATOM 375 N LEU A 28 -9.081 2.492 2.890 1.00 0.00 N ATOM 376 CA LEU A 28 -8.042 2.293 1.886 1.00 0.00 C ATOM 377 C LEU A 28 -7.471 3.629 1.421 1.00 0.00 C ATOM 378 O LEU A 28 -6.261 3.846 1.462 1.00 0.00 O ATOM 379 CB LEU A 28 -8.601 1.520 0.690 1.00 0.00 C ATOM 380 CG LEU A 28 -7.697 1.440 -0.540 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.742 0.262 -0.424 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.530 1.332 -1.808 1.00 0.00 C ATOM 0 H LEU A 28 -10.014 2.208 2.593 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.238 1.714 2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.830 0.505 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.544 1.980 0.394 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.107 2.355 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.106 0.221 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.121 0.383 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.313 -0.663 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.870 1.276 -2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.146 0.434 -1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.172 2.208 -1.897 1.00 0.00 H new ATOM 394 N ALA A 29 -8.352 4.522 0.981 1.00 0.00 N ATOM 395 CA ALA A 29 -7.937 5.838 0.512 1.00 0.00 C ATOM 396 C ALA A 29 -7.060 6.537 1.546 1.00 0.00 C ATOM 397 O ALA A 29 -6.052 7.154 1.202 1.00 0.00 O ATOM 398 CB ALA A 29 -9.154 6.690 0.186 1.00 0.00 C ATOM 0 H ALA A 29 -9.358 4.358 0.940 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.348 5.705 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.829 7.670 -0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.741 6.203 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.766 6.808 1.080 1.00 0.00 H new ATOM 404 N GLN A 30 -7.452 6.438 2.812 1.00 0.00 N ATOM 405 CA GLN A 30 -6.702 7.063 3.895 1.00 0.00 C ATOM 406 C GLN A 30 -5.440 6.267 4.212 1.00 0.00 C ATOM 407 O GLN A 30 -4.384 6.840 4.484 1.00 0.00 O ATOM 408 CB GLN A 30 -7.574 7.180 5.146 1.00 0.00 C ATOM 409 CG GLN A 30 -8.390 8.461 5.201 1.00 0.00 C ATOM 410 CD GLN A 30 -8.807 8.827 6.612 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.989 7.957 7.464 1.00 0.00 O ATOM 412 NE2 GLN A 30 -8.960 10.122 6.866 1.00 0.00 N ATOM 0 H GLN A 30 -8.284 5.931 3.113 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.408 8.062 3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.250 6.326 5.189 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.937 7.127 6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.807 9.277 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.279 8.348 4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.798 10.809 6.129 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.239 10.429 7.798 1.00 0.00 H new ATOM 421 N HIS A 31 -5.556 4.943 4.177 1.00 0.00 N ATOM 422 CA HIS A 31 -4.424 4.069 4.461 1.00 0.00 C ATOM 423 C HIS A 31 -3.288 4.312 3.472 1.00 0.00 C ATOM 424 O HIS A 31 -2.149 4.556 3.869 1.00 0.00 O ATOM 425 CB HIS A 31 -4.858 2.604 4.406 1.00 0.00 C ATOM 426 CG HIS A 31 -3.744 1.661 4.069 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.794 1.260 4.985 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.432 1.038 2.908 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.945 0.433 4.402 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.310 0.281 3.141 1.00 0.00 N ATOM 0 H HIS A 31 -6.422 4.452 3.955 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.064 4.297 5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.282 2.323 5.370 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.651 2.496 3.666 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.753 1.556 5.960 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.966 1.121 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.097 -0.039 4.875 1.00 0.00 H new