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 154:sc= 0.357 USER MOD Set 1.2: A 18 CYS SG : rot -15:sc= -1.45 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -143:sc= -0.376 (180deg=-1.82!) USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.349 K(o=-1.1,f=-6.2!) USER MOD Single : A 13 TYR OH : rot 170:sc= -0.918 USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= 0.344 (180deg=0.119) USER MOD Single : A 19 SER OG : rot -21:sc= 0.021 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 30 GLN : amide:sc= -2.82 K(o=-2.8,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.253 -4.946 -2.630 1.00 0.00 N ATOM 125 CA PRO A 12 -14.264 -3.963 -3.717 1.00 0.00 C ATOM 126 C PRO A 12 -13.021 -3.080 -3.713 1.00 0.00 C ATOM 127 O PRO A 12 -12.708 -2.427 -4.709 1.00 0.00 O ATOM 128 CB PRO A 12 -15.514 -3.129 -3.429 1.00 0.00 C ATOM 129 CG PRO A 12 -15.730 -3.265 -1.961 1.00 0.00 C ATOM 130 CD PRO A 12 -15.263 -4.648 -1.600 1.00 0.00 C ATOM 0 HA PRO A 12 -14.270 -4.440 -4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.369 -2.087 -3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.373 -3.496 -3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.169 -2.508 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.781 -3.129 -1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.836 -4.679 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.082 -5.367 -1.620 1.00 0.00 H new ATOM 138 N TYR A 13 -12.316 -3.064 -2.587 1.00 0.00 N ATOM 139 CA TYR A 13 -11.108 -2.259 -2.453 1.00 0.00 C ATOM 140 C TYR A 13 -9.959 -3.090 -1.890 1.00 0.00 C ATOM 141 O TYR A 13 -10.032 -3.587 -0.766 1.00 0.00 O ATOM 142 CB TYR A 13 -11.371 -1.054 -1.550 1.00 0.00 C ATOM 143 CG TYR A 13 -12.595 -0.258 -1.943 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.524 0.721 -2.927 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.821 -0.484 -1.331 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.640 1.452 -3.289 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.942 0.240 -1.688 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.846 1.207 -2.667 1.00 0.00 C ATOM 149 OH TYR A 13 -15.960 1.932 -3.024 1.00 0.00 O ATOM 0 H TYR A 13 -12.561 -3.599 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.825 -1.906 -3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.487 -1.399 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.500 -0.399 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.581 0.914 -3.417 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.899 -1.239 -0.563 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.568 2.210 -4.054 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.888 0.050 -1.203 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.755 1.534 -2.612 1.00 0.00 H new ATOM 159 N GLU A 14 -8.899 -3.236 -2.679 1.00 0.00 N ATOM 160 CA GLU A 14 -7.735 -4.006 -2.259 1.00 0.00 C ATOM 161 C GLU A 14 -6.442 -3.280 -2.621 1.00 0.00 C ATOM 162 O GLU A 14 -6.270 -2.819 -3.749 1.00 0.00 O ATOM 163 CB GLU A 14 -7.752 -5.392 -2.907 1.00 0.00 C ATOM 164 CG GLU A 14 -6.804 -6.383 -2.252 1.00 0.00 C ATOM 165 CD GLU A 14 -7.452 -7.142 -1.110 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.681 -7.359 -1.165 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.731 -7.518 -0.163 1.00 0.00 O ATOM 0 H GLU A 14 -8.823 -2.831 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.778 -4.118 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.766 -5.790 -2.866 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.491 -5.294 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.451 -7.092 -3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.929 -5.851 -1.879 1.00 0.00 H new ATOM 174 N CYS A 15 -5.536 -3.180 -1.654 1.00 0.00 N ATOM 175 CA CYS A 15 -4.260 -2.510 -1.867 1.00 0.00 C ATOM 176 C CYS A 15 -3.317 -3.383 -2.691 1.00 0.00 C ATOM 177 O CYS A 15 -3.540 -4.584 -2.843 1.00 0.00 O ATOM 178 CB CYS A 15 -3.611 -2.164 -0.526 1.00 0.00 C ATOM 179 SG CYS A 15 -2.125 -1.118 -0.665 1.00 0.00 S ATOM 0 H CYS A 15 -5.663 -3.555 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.450 -1.590 -2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.344 -1.654 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.344 -3.089 -0.014 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.971 -0.435 0.430 1.00 0.00 H new ATOM 184 N LYS A 16 -2.264 -2.771 -3.220 1.00 0.00 N ATOM 185 CA LYS A 16 -1.286 -3.490 -4.027 1.00 0.00 C ATOM 186 C LYS A 16 0.029 -3.655 -3.270 1.00 0.00 C ATOM 187 O LYS A 16 0.717 -4.665 -3.414 1.00 0.00 O ATOM 188 CB LYS A 16 -1.039 -2.752 -5.345 1.00 0.00 C ATOM 189 CG LYS A 16 -2.197 -2.850 -6.322 1.00 0.00 C ATOM 190 CD LYS A 16 -3.297 -1.857 -5.984 1.00 0.00 C ATOM 191 CE LYS A 16 -4.615 -2.241 -6.640 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.704 -1.284 -6.298 1.00 0.00 N ATOM 0 H LYS A 16 -2.066 -1.777 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.688 -4.480 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.842 -1.701 -5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.142 -3.156 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.837 -2.665 -7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.602 -3.862 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.427 -1.811 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.003 -0.860 -6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.486 -2.273 -7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.900 -3.244 -6.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.412 -1.277 -7.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.156 -1.576 -5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.305 -0.330 -6.187 1.00 0.00 H new ATOM 206 N VAL A 17 0.371 -2.656 -2.463 1.00 0.00 N ATOM 207 CA VAL A 17 1.601 -2.691 -1.682 1.00 0.00 C ATOM 208 C VAL A 17 1.555 -3.796 -0.633 1.00 0.00 C ATOM 209 O VAL A 17 2.365 -4.724 -0.656 1.00 0.00 O ATOM 210 CB VAL A 17 1.860 -1.344 -0.981 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.198 -1.366 -0.258 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.806 -0.202 -1.985 1.00 0.00 C ATOM 0 H VAL A 17 -0.187 -1.812 -2.333 1.00 0.00 H new ATOM 0 HA VAL A 17 2.413 -2.891 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 17 1.077 -1.184 -0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.363 -0.406 0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.194 -2.158 0.490 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.997 -1.549 -0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.991 0.742 -1.473 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.567 -0.354 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.821 -0.174 -2.452 1.00 0.00 H new ATOM 222 N CYS A 18 0.601 -3.693 0.286 1.00 0.00 N ATOM 223 CA CYS A 18 0.447 -4.683 1.344 1.00 0.00 C ATOM 224 C CYS A 18 -0.748 -5.592 1.070 1.00 0.00 C ATOM 225 O CYS A 18 -1.306 -6.195 1.987 1.00 0.00 O ATOM 226 CB CYS A 18 0.276 -3.992 2.698 1.00 0.00 C ATOM 227 SG CYS A 18 -1.062 -2.756 2.738 1.00 0.00 S ATOM 0 H CYS A 18 -0.078 -2.932 0.319 1.00 0.00 H new ATOM 0 HA CYS A 18 1.349 -5.295 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.080 -4.749 3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.214 -3.506 2.967 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.414 -2.459 1.523 1.00 0.00 H new ATOM 232 N SER A 19 -1.135 -5.684 -0.198 1.00 0.00 N ATOM 233 CA SER A 19 -2.266 -6.516 -0.594 1.00 0.00 C ATOM 234 C SER A 19 -3.336 -6.529 0.493 1.00 0.00 C ATOM 235 O SER A 19 -4.015 -7.535 0.701 1.00 0.00 O ATOM 236 CB SER A 19 -1.799 -7.944 -0.883 1.00 0.00 C ATOM 237 OG SER A 19 -1.524 -8.644 0.317 1.00 0.00 O ATOM 0 H SER A 19 -0.682 -5.193 -0.969 1.00 0.00 H new ATOM 0 HA SER A 19 -2.698 -6.092 -1.501 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.566 -8.473 -1.449 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.905 -7.918 -1.506 1.00 0.00 H new ATOM 0 HG SER A 19 -1.359 -8.003 1.039 1.00 0.00 H new ATOM 243 N LYS A 20 -3.482 -5.404 1.185 1.00 0.00 N ATOM 244 CA LYS A 20 -4.470 -5.283 2.251 1.00 0.00 C ATOM 245 C LYS A 20 -5.883 -5.231 1.679 1.00 0.00 C ATOM 246 O LYS A 20 -6.081 -4.857 0.524 1.00 0.00 O ATOM 247 CB LYS A 20 -4.199 -4.030 3.086 1.00 0.00 C ATOM 248 CG LYS A 20 -5.136 -3.874 4.271 1.00 0.00 C ATOM 249 CD LYS A 20 -4.813 -4.871 5.372 1.00 0.00 C ATOM 250 CE LYS A 20 -3.715 -4.353 6.289 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.358 -4.659 5.758 1.00 0.00 N ATOM 0 H LYS A 20 -2.928 -4.562 1.027 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.388 -6.162 2.890 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.171 -4.060 3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.286 -3.152 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.062 -2.860 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.166 -4.014 3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.711 -5.073 5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.502 -5.817 4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.822 -3.275 6.411 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.827 -4.799 7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.721 -4.891 6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.414 -5.469 5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.990 -3.831 5.248 1.00 0.00 H new ATOM 265 N ALA A 21 -6.861 -5.606 2.496 1.00 0.00 N ATOM 266 CA ALA A 21 -8.256 -5.598 2.073 1.00 0.00 C ATOM 267 C ALA A 21 -9.111 -4.756 3.014 1.00 0.00 C ATOM 268 O ALA A 21 -9.056 -4.920 4.233 1.00 0.00 O ATOM 269 CB ALA A 21 -8.793 -7.019 1.998 1.00 0.00 C ATOM 0 H ALA A 21 -6.713 -5.919 3.455 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.306 -5.150 1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.836 -6.998 1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.207 -7.592 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.722 -7.487 2.980 1.00 0.00 H new ATOM 275 N PHE A 22 -9.901 -3.854 2.441 1.00 0.00 N ATOM 276 CA PHE A 22 -10.766 -2.985 3.229 1.00 0.00 C ATOM 277 C PHE A 22 -12.221 -3.122 2.789 1.00 0.00 C ATOM 278 O PHE A 22 -12.505 -3.450 1.637 1.00 0.00 O ATOM 279 CB PHE A 22 -10.317 -1.528 3.099 1.00 0.00 C ATOM 280 CG PHE A 22 -8.830 -1.347 3.208 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.027 -1.406 2.081 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.235 -1.119 4.439 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.658 -1.240 2.178 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.867 -0.951 4.542 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.078 -1.013 3.410 1.00 0.00 C ATOM 0 H PHE A 22 -9.960 -3.706 1.433 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.690 -3.289 4.273 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.653 -1.137 2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.805 -0.935 3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.476 -1.584 1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.847 -1.072 5.328 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.043 -1.288 1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.415 -0.771 5.507 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.009 -0.884 3.489 1.00 0.00 H new ATOM 295 N THR A 23 -13.140 -2.868 3.716 1.00 0.00 N ATOM 296 CA THR A 23 -14.565 -2.964 3.425 1.00 0.00 C ATOM 297 C THR A 23 -15.105 -1.646 2.883 1.00 0.00 C ATOM 298 O THR A 23 -15.995 -1.633 2.032 1.00 0.00 O ATOM 299 CB THR A 23 -15.368 -3.358 4.679 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.757 -3.481 4.352 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.191 -2.325 5.782 1.00 0.00 C ATOM 0 H THR A 23 -12.923 -2.594 4.674 1.00 0.00 H new ATOM 0 HA THR A 23 -14.682 -3.740 2.668 1.00 0.00 H new ATOM 0 HB THR A 23 -14.993 -4.317 5.038 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.261 -3.733 5.154 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.767 -2.625 6.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.136 -2.255 6.049 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.542 -1.355 5.431 1.00 0.00 H new ATOM 309 N GLN A 24 -14.562 -0.539 3.380 1.00 0.00 N ATOM 310 CA GLN A 24 -14.991 0.785 2.944 1.00 0.00 C ATOM 311 C GLN A 24 -13.861 1.513 2.224 1.00 0.00 C ATOM 312 O GLN A 24 -12.773 0.967 2.041 1.00 0.00 O ATOM 313 CB GLN A 24 -15.466 1.610 4.141 1.00 0.00 C ATOM 314 CG GLN A 24 -16.864 1.248 4.614 1.00 0.00 C ATOM 315 CD GLN A 24 -17.323 2.098 5.783 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.794 3.184 6.021 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.313 1.607 6.519 1.00 0.00 N ATOM 0 H GLN A 24 -13.824 -0.533 4.085 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.820 0.660 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.766 1.474 4.966 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.444 2.667 3.875 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.565 1.365 3.787 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.885 0.197 4.903 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.722 0.702 6.285 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.664 2.134 7.318 1.00 0.00 H new ATOM 326 N LYS A 25 -14.127 2.750 1.816 1.00 0.00 N ATOM 327 CA LYS A 25 -13.133 3.555 1.117 1.00 0.00 C ATOM 328 C LYS A 25 -12.254 4.315 2.106 1.00 0.00 C ATOM 329 O LYS A 25 -11.027 4.247 2.040 1.00 0.00 O ATOM 330 CB LYS A 25 -13.820 4.540 0.168 1.00 0.00 C ATOM 331 CG LYS A 25 -14.643 3.866 -0.917 1.00 0.00 C ATOM 332 CD LYS A 25 -16.098 3.723 -0.505 1.00 0.00 C ATOM 333 CE LYS A 25 -16.818 5.064 -0.527 1.00 0.00 C ATOM 334 NZ LYS A 25 -18.203 4.958 0.008 1.00 0.00 N ATOM 0 H LYS A 25 -15.023 3.216 1.958 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.500 2.883 0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.467 5.198 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.063 5.169 -0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.580 4.447 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.227 2.882 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.601 3.028 -1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.154 3.295 0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.255 5.788 0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.851 5.442 -1.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.660 5.892 -0.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.748 4.286 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -18.170 4.622 0.992 1.00 0.00 H new ATOM 348 N ALA A 26 -12.891 5.037 3.022 1.00 0.00 N ATOM 349 CA ALA A 26 -12.167 5.806 4.027 1.00 0.00 C ATOM 350 C ALA A 26 -10.955 5.035 4.540 1.00 0.00 C ATOM 351 O ALA A 26 -9.866 5.593 4.682 1.00 0.00 O ATOM 352 CB ALA A 26 -13.090 6.170 5.179 1.00 0.00 C ATOM 0 H ALA A 26 -13.906 5.106 3.089 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.810 6.723 3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.536 6.744 5.922 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.921 6.768 4.805 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.476 5.260 5.638 1.00 0.00 H new ATOM 358 N HIS A 27 -11.151 3.750 4.818 1.00 0.00 N ATOM 359 CA HIS A 27 -10.074 2.903 5.317 1.00 0.00 C ATOM 360 C HIS A 27 -8.899 2.888 4.342 1.00 0.00 C ATOM 361 O HIS A 27 -7.753 3.115 4.732 1.00 0.00 O ATOM 362 CB HIS A 27 -10.580 1.479 5.544 1.00 0.00 C ATOM 363 CG HIS A 27 -11.361 1.316 6.812 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.714 1.048 6.833 1.00 0.00 N ATOM 365 CD2 HIS A 27 -10.972 1.385 8.107 1.00 0.00 C ATOM 366 CE1 HIS A 27 -13.123 0.959 8.086 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.085 1.160 8.879 1.00 0.00 N ATOM 0 H HIS A 27 -12.046 3.273 4.706 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.732 3.315 6.266 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.206 1.186 4.701 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.729 0.798 5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.972 1.581 8.466 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.134 0.756 8.408 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.107 1.150 9.899 1.00 0.00 H new ATOM 375 N LEU A 28 -9.192 2.620 3.075 1.00 0.00 N ATOM 376 CA LEU A 28 -8.160 2.575 2.044 1.00 0.00 C ATOM 377 C LEU A 28 -7.544 3.953 1.830 1.00 0.00 C ATOM 378 O LEU A 28 -6.332 4.128 1.951 1.00 0.00 O ATOM 379 CB LEU A 28 -8.747 2.055 0.730 1.00 0.00 C ATOM 380 CG LEU A 28 -7.782 1.984 -0.453 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.900 0.749 -0.350 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.549 1.985 -1.768 1.00 0.00 C ATOM 0 H LEU A 28 -10.135 2.430 2.736 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.376 1.896 2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.150 1.058 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.585 2.694 0.452 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.142 2.866 -0.428 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.220 0.716 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.323 0.790 0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.524 -0.145 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.846 1.934 -2.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.214 1.122 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.137 2.900 -1.846 1.00 0.00 H new ATOM 394 N ALA A 29 -8.388 4.930 1.512 1.00 0.00 N ATOM 395 CA ALA A 29 -7.927 6.294 1.285 1.00 0.00 C ATOM 396 C ALA A 29 -7.015 6.760 2.415 1.00 0.00 C ATOM 397 O ALA A 29 -5.968 7.360 2.171 1.00 0.00 O ATOM 398 CB ALA A 29 -9.114 7.235 1.139 1.00 0.00 C ATOM 0 H ALA A 29 -9.394 4.802 1.406 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.351 6.308 0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.755 8.250 0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.725 6.921 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.713 7.209 2.049 1.00 0.00 H new ATOM 404 N GLN A 30 -7.421 6.482 3.649 1.00 0.00 N ATOM 405 CA GLN A 30 -6.640 6.876 4.816 1.00 0.00 C ATOM 406 C GLN A 30 -5.374 6.033 4.933 1.00 0.00 C ATOM 407 O GLN A 30 -4.438 6.397 5.646 1.00 0.00 O ATOM 408 CB GLN A 30 -7.479 6.737 6.088 1.00 0.00 C ATOM 409 CG GLN A 30 -6.765 7.214 7.342 1.00 0.00 C ATOM 410 CD GLN A 30 -5.870 6.150 7.945 1.00 0.00 C ATOM 411 OE1 GLN A 30 -4.668 6.356 8.114 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.452 5.002 8.274 1.00 0.00 N ATOM 0 H GLN A 30 -8.285 5.986 3.867 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.350 7.919 4.693 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.403 7.303 5.968 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.760 5.692 6.215 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.167 8.093 7.103 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.504 7.523 8.081 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.452 4.874 8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.899 4.249 8.684 1.00 0.00 H new ATOM 421 N HIS A 31 -5.352 4.906 4.229 1.00 0.00 N ATOM 422 CA HIS A 31 -4.200 4.012 4.253 1.00 0.00 C ATOM 423 C HIS A 31 -3.214 4.365 3.144 1.00 0.00 C ATOM 424 O HIS A 31 -2.084 4.772 3.412 1.00 0.00 O ATOM 425 CB HIS A 31 -4.652 2.559 4.106 1.00 0.00 C ATOM 426 CG HIS A 31 -3.594 1.655 3.552 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.408 1.397 4.205 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.550 0.946 2.400 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.679 0.570 3.478 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.349 0.280 2.377 1.00 0.00 N ATOM 0 H HIS A 31 -6.119 4.590 3.635 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.698 4.133 5.213 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.965 2.184 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.526 2.523 3.455 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.136 1.784 5.109 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.317 0.911 1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.701 0.194 3.739 1.00 0.00 H new