USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 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 155:sc= 0.157 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= -2.36 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.401 K(o=-2.6,f=-3.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0769) USER MOD Single : A 19 SER OG : rot -51:sc= 0.295 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= -0.114 K(o=-0.11,f=-0.91) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.043) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.379 -5.023 -2.699 1.00 0.00 N ATOM 125 CA PRO A 12 -14.366 -3.944 -3.691 1.00 0.00 C ATOM 126 C PRO A 12 -13.172 -3.011 -3.518 1.00 0.00 C ATOM 127 O PRO A 12 -12.933 -2.132 -4.346 1.00 0.00 O ATOM 128 CB PRO A 12 -15.673 -3.196 -3.419 1.00 0.00 C ATOM 129 CG PRO A 12 -15.980 -3.479 -1.989 1.00 0.00 C ATOM 130 CD PRO A 12 -15.469 -4.867 -1.722 1.00 0.00 C ATOM 0 HA PRO A 12 -14.282 -4.327 -4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.561 -2.126 -3.596 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.473 -3.545 -4.072 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.497 -2.753 -1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.052 -3.415 -1.800 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.109 -4.973 -0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.247 -5.616 -1.865 1.00 0.00 H new ATOM 138 N TYR A 13 -12.426 -3.208 -2.437 1.00 0.00 N ATOM 139 CA TYR A 13 -11.257 -2.383 -2.154 1.00 0.00 C ATOM 140 C TYR A 13 -10.084 -3.240 -1.688 1.00 0.00 C ATOM 141 O TYR A 13 -10.092 -3.772 -0.579 1.00 0.00 O ATOM 142 CB TYR A 13 -11.592 -1.336 -1.090 1.00 0.00 C ATOM 143 CG TYR A 13 -12.854 -0.557 -1.383 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.869 0.440 -2.351 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.031 -0.816 -0.692 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.020 1.155 -2.622 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.187 -0.107 -0.957 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.176 0.878 -1.923 1.00 0.00 C ATOM 149 OH TYR A 13 -16.324 1.588 -2.189 1.00 0.00 O ATOM 0 H TYR A 13 -12.610 -3.932 -1.742 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.970 -1.877 -3.076 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.697 -1.832 -0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.758 -0.640 -1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.966 0.660 -2.901 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.043 -1.585 0.066 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.014 1.927 -3.377 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.094 -0.323 -0.411 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.048 1.268 -1.611 1.00 0.00 H new ATOM 159 N GLU A 14 -9.077 -3.368 -2.546 1.00 0.00 N ATOM 160 CA GLU A 14 -7.896 -4.161 -2.223 1.00 0.00 C ATOM 161 C GLU A 14 -6.621 -3.431 -2.636 1.00 0.00 C ATOM 162 O GLU A 14 -6.482 -2.999 -3.780 1.00 0.00 O ATOM 163 CB GLU A 14 -7.964 -5.523 -2.917 1.00 0.00 C ATOM 164 CG GLU A 14 -6.842 -6.466 -2.517 1.00 0.00 C ATOM 165 CD GLU A 14 -6.773 -7.698 -3.398 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.200 -7.614 -4.569 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.294 -8.746 -2.917 1.00 0.00 O ATOM 0 H GLU A 14 -9.055 -2.934 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.875 -4.311 -1.144 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.921 -5.992 -2.686 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.934 -5.373 -3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.891 -5.935 -2.566 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.982 -6.773 -1.480 1.00 0.00 H new ATOM 174 N CYS A 15 -5.693 -3.296 -1.694 1.00 0.00 N ATOM 175 CA CYS A 15 -4.430 -2.618 -1.957 1.00 0.00 C ATOM 176 C CYS A 15 -3.486 -3.515 -2.753 1.00 0.00 C ATOM 177 O CYS A 15 -3.666 -4.732 -2.808 1.00 0.00 O ATOM 178 CB CYS A 15 -3.767 -2.201 -0.642 1.00 0.00 C ATOM 179 SG CYS A 15 -2.296 -1.148 -0.852 1.00 0.00 S ATOM 0 H CYS A 15 -5.793 -3.647 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.641 -1.727 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.497 -1.669 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.483 -3.097 -0.090 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.117 -0.433 0.219 1.00 0.00 H new ATOM 184 N LYS A 16 -2.478 -2.906 -3.368 1.00 0.00 N ATOM 185 CA LYS A 16 -1.504 -3.647 -4.160 1.00 0.00 C ATOM 186 C LYS A 16 -0.136 -3.641 -3.485 1.00 0.00 C ATOM 187 O LYS A 16 0.647 -4.579 -3.638 1.00 0.00 O ATOM 188 CB LYS A 16 -1.394 -3.047 -5.564 1.00 0.00 C ATOM 189 CG LYS A 16 -1.023 -4.062 -6.632 1.00 0.00 C ATOM 190 CD LYS A 16 -2.216 -4.916 -7.028 1.00 0.00 C ATOM 191 CE LYS A 16 -3.185 -4.144 -7.910 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.653 -3.958 -9.288 1.00 0.00 N ATOM 0 H LYS A 16 -2.314 -1.900 -3.333 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.847 -4.679 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.345 -2.585 -5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.647 -2.254 -5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.638 -3.543 -7.510 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.222 -4.703 -6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.870 -5.804 -7.557 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.733 -5.260 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.136 -4.675 -7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.385 -3.170 -7.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.408 -3.597 -9.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.867 -3.277 -9.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.312 -4.870 -9.654 1.00 0.00 H new ATOM 206 N VAL A 17 0.145 -2.580 -2.736 1.00 0.00 N ATOM 207 CA VAL A 17 1.417 -2.453 -2.035 1.00 0.00 C ATOM 208 C VAL A 17 1.541 -3.496 -0.930 1.00 0.00 C ATOM 209 O VAL A 17 2.483 -4.288 -0.911 1.00 0.00 O ATOM 210 CB VAL A 17 1.584 -1.050 -1.424 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.894 -0.954 -0.656 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.512 0.015 -2.508 1.00 0.00 C ATOM 0 H VAL A 17 -0.492 -1.795 -2.599 1.00 0.00 H new ATOM 0 HA VAL A 17 2.203 -2.614 -2.773 1.00 0.00 H new ATOM 0 HB VAL A 17 0.767 -0.878 -0.723 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.994 0.045 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.900 -1.692 0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.727 -1.146 -1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.632 1.001 -2.058 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.307 -0.151 -3.235 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.545 -0.040 -3.009 1.00 0.00 H new ATOM 222 N CYS A 18 0.583 -3.490 -0.009 1.00 0.00 N ATOM 223 CA CYS A 18 0.584 -4.435 1.102 1.00 0.00 C ATOM 224 C CYS A 18 -0.574 -5.421 0.978 1.00 0.00 C ATOM 225 O CYS A 18 -0.965 -6.061 1.953 1.00 0.00 O ATOM 226 CB CYS A 18 0.491 -3.688 2.434 1.00 0.00 C ATOM 227 SG CYS A 18 -0.957 -2.592 2.573 1.00 0.00 S ATOM 0 H CYS A 18 -0.204 -2.841 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 18 1.519 -4.994 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.461 -4.416 3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.396 -3.096 2.570 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.291 -2.163 1.392 1.00 0.00 H new ATOM 232 N SER A 19 -1.118 -5.537 -0.230 1.00 0.00 N ATOM 233 CA SER A 19 -2.233 -6.442 -0.482 1.00 0.00 C ATOM 234 C SER A 19 -3.242 -6.392 0.661 1.00 0.00 C ATOM 235 O SER A 19 -3.908 -7.383 0.962 1.00 0.00 O ATOM 236 CB SER A 19 -1.724 -7.874 -0.666 1.00 0.00 C ATOM 237 OG SER A 19 -2.731 -8.706 -1.214 1.00 0.00 O ATOM 0 H SER A 19 -0.804 -5.016 -1.049 1.00 0.00 H new ATOM 0 HA SER A 19 -2.730 -6.120 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.853 -7.872 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.400 -8.274 0.295 1.00 0.00 H new ATOM 0 HG SER A 19 -3.553 -8.615 -0.688 1.00 0.00 H new ATOM 243 N LYS A 20 -3.351 -5.230 1.296 1.00 0.00 N ATOM 244 CA LYS A 20 -4.279 -5.047 2.405 1.00 0.00 C ATOM 245 C LYS A 20 -5.631 -4.547 1.907 1.00 0.00 C ATOM 246 O LYS A 20 -5.733 -3.453 1.352 1.00 0.00 O ATOM 247 CB LYS A 20 -3.701 -4.060 3.422 1.00 0.00 C ATOM 248 CG LYS A 20 -4.411 -4.086 4.765 1.00 0.00 C ATOM 249 CD LYS A 20 -3.893 -2.997 5.690 1.00 0.00 C ATOM 250 CE LYS A 20 -4.434 -3.162 7.102 1.00 0.00 C ATOM 251 NZ LYS A 20 -3.700 -2.312 8.080 1.00 0.00 N ATOM 0 H LYS A 20 -2.807 -4.400 1.061 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.425 -6.013 2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.645 -4.284 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.757 -3.052 3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.483 -3.957 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.270 -5.060 5.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.804 -3.024 5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.180 -2.020 5.301 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.493 -2.903 7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.358 -4.208 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.099 -2.453 9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.694 -2.576 8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.794 -1.312 7.810 1.00 0.00 H new ATOM 265 N ALA A 21 -6.667 -5.355 2.109 1.00 0.00 N ATOM 266 CA ALA A 21 -8.013 -4.993 1.684 1.00 0.00 C ATOM 267 C ALA A 21 -8.774 -4.295 2.806 1.00 0.00 C ATOM 268 O ALA A 21 -8.432 -4.432 3.980 1.00 0.00 O ATOM 269 CB ALA A 21 -8.769 -6.228 1.219 1.00 0.00 C ATOM 0 H ALA A 21 -6.599 -6.265 2.565 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.929 -4.296 0.850 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.773 -5.943 0.904 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.242 -6.683 0.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.835 -6.944 2.038 1.00 0.00 H new ATOM 275 N PHE A 22 -9.807 -3.545 2.436 1.00 0.00 N ATOM 276 CA PHE A 22 -10.616 -2.824 3.412 1.00 0.00 C ATOM 277 C PHE A 22 -12.101 -2.942 3.080 1.00 0.00 C ATOM 278 O PHE A 22 -12.478 -3.135 1.924 1.00 0.00 O ATOM 279 CB PHE A 22 -10.207 -1.350 3.455 1.00 0.00 C ATOM 280 CG PHE A 22 -8.728 -1.143 3.615 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.878 -1.251 2.526 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.188 -0.840 4.855 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.517 -1.060 2.670 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.828 -0.648 5.004 1.00 0.00 C ATOM 285 CZ PHE A 22 -5.991 -0.760 3.911 1.00 0.00 C ATOM 0 H PHE A 22 -10.103 -3.421 1.468 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.444 -3.271 4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.537 -0.863 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.726 -0.861 4.280 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.284 -1.487 1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.837 -0.753 5.714 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.865 -1.145 1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.419 -0.410 5.975 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.927 -0.613 4.027 1.00 0.00 H new ATOM 295 N THR A 23 -12.941 -2.825 4.104 1.00 0.00 N ATOM 296 CA THR A 23 -14.384 -2.920 3.924 1.00 0.00 C ATOM 297 C THR A 23 -14.956 -1.618 3.376 1.00 0.00 C ATOM 298 O THR A 23 -15.841 -1.631 2.520 1.00 0.00 O ATOM 299 CB THR A 23 -15.094 -3.263 5.247 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.506 -3.372 5.032 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.817 -2.201 6.301 1.00 0.00 C ATOM 0 H THR A 23 -12.646 -2.664 5.067 1.00 0.00 H new ATOM 0 HA THR A 23 -14.561 -3.722 3.207 1.00 0.00 H new ATOM 0 HB THR A 23 -14.707 -4.217 5.605 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.950 -3.592 5.878 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.329 -2.465 7.227 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.744 -2.141 6.484 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.179 -1.235 5.949 1.00 0.00 H new ATOM 309 N GLN A 24 -14.445 -0.497 3.873 1.00 0.00 N ATOM 310 CA GLN A 24 -14.907 0.814 3.431 1.00 0.00 C ATOM 311 C GLN A 24 -13.813 1.546 2.661 1.00 0.00 C ATOM 312 O GLN A 24 -12.631 1.439 2.988 1.00 0.00 O ATOM 313 CB GLN A 24 -15.351 1.653 4.631 1.00 0.00 C ATOM 314 CG GLN A 24 -16.668 1.198 5.237 1.00 0.00 C ATOM 315 CD GLN A 24 -17.842 1.397 4.299 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.826 2.285 3.446 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.869 0.569 4.451 1.00 0.00 N ATOM 0 H GLN A 24 -13.712 -0.470 4.581 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.757 0.666 2.765 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.576 1.615 5.397 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.443 2.694 4.322 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.596 0.144 5.504 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.848 1.749 6.160 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.840 -0.153 5.171 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.687 0.655 3.848 1.00 0.00 H new ATOM 326 N LYS A 25 -14.214 2.289 1.635 1.00 0.00 N ATOM 327 CA LYS A 25 -13.269 3.040 0.818 1.00 0.00 C ATOM 328 C LYS A 25 -12.425 3.973 1.680 1.00 0.00 C ATOM 329 O LYS A 25 -11.198 3.981 1.585 1.00 0.00 O ATOM 330 CB LYS A 25 -14.013 3.847 -0.248 1.00 0.00 C ATOM 331 CG LYS A 25 -13.099 4.461 -1.295 1.00 0.00 C ATOM 332 CD LYS A 25 -13.753 5.652 -1.975 1.00 0.00 C ATOM 333 CE LYS A 25 -13.760 6.876 -1.072 1.00 0.00 C ATOM 334 NZ LYS A 25 -14.220 8.095 -1.792 1.00 0.00 N ATOM 0 H LYS A 25 -15.188 2.387 1.350 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.605 2.328 0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.735 3.199 -0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.579 4.641 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.166 4.775 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.843 3.710 -2.042 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.221 5.883 -2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.776 5.397 -2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.411 6.692 -0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.757 7.043 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.210 8.907 -1.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.585 8.285 -2.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.187 7.946 -2.145 1.00 0.00 H new ATOM 348 N ALA A 26 -13.090 4.756 2.523 1.00 0.00 N ATOM 349 CA ALA A 26 -12.401 5.690 3.405 1.00 0.00 C ATOM 350 C ALA A 26 -11.135 5.066 3.983 1.00 0.00 C ATOM 351 O ALA A 26 -10.067 5.679 3.971 1.00 0.00 O ATOM 352 CB ALA A 26 -13.328 6.141 4.524 1.00 0.00 C ATOM 0 H ALA A 26 -14.106 4.762 2.614 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.110 6.560 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.800 6.838 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.201 6.634 4.097 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.647 5.275 5.103 1.00 0.00 H new ATOM 358 N HIS A 27 -11.261 3.844 4.490 1.00 0.00 N ATOM 359 CA HIS A 27 -10.127 3.137 5.074 1.00 0.00 C ATOM 360 C HIS A 27 -8.962 3.073 4.090 1.00 0.00 C ATOM 361 O HIS A 27 -7.843 3.478 4.408 1.00 0.00 O ATOM 362 CB HIS A 27 -10.537 1.724 5.489 1.00 0.00 C ATOM 363 CG HIS A 27 -11.148 1.654 6.854 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.154 0.771 7.185 1.00 0.00 N ATOM 365 CD2 HIS A 27 -10.888 2.364 7.978 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.487 0.942 8.452 1.00 0.00 C ATOM 367 NE2 HIS A 27 -11.734 1.902 8.956 1.00 0.00 N ATOM 0 H HIS A 27 -12.137 3.323 4.508 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.804 3.687 5.958 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.248 1.332 4.761 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.661 1.077 5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.152 3.147 8.085 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.247 0.390 8.985 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.774 2.245 9.916 1.00 0.00 H new ATOM 375 N LEU A 28 -9.233 2.561 2.894 1.00 0.00 N ATOM 376 CA LEU A 28 -8.207 2.443 1.863 1.00 0.00 C ATOM 377 C LEU A 28 -7.633 3.810 1.507 1.00 0.00 C ATOM 378 O LEU A 28 -6.422 4.021 1.568 1.00 0.00 O ATOM 379 CB LEU A 28 -8.787 1.780 0.612 1.00 0.00 C ATOM 380 CG LEU A 28 -7.889 1.779 -0.625 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.966 0.571 -0.613 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.729 1.798 -1.894 1.00 0.00 C ATOM 0 H LEU A 28 -10.153 2.221 2.614 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.402 1.822 2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.037 0.747 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.720 2.283 0.358 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.275 2.680 -0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.334 0.587 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.340 0.601 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.562 -0.342 -0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.073 1.797 -2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.368 0.916 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.348 2.695 -1.907 1.00 0.00 H new ATOM 394 N ALA A 29 -8.511 4.737 1.137 1.00 0.00 N ATOM 395 CA ALA A 29 -8.091 6.086 0.776 1.00 0.00 C ATOM 396 C ALA A 29 -7.144 6.665 1.821 1.00 0.00 C ATOM 397 O ALA A 29 -6.113 7.246 1.483 1.00 0.00 O ATOM 398 CB ALA A 29 -9.305 6.987 0.604 1.00 0.00 C ATOM 0 H ALA A 29 -9.517 4.579 1.079 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.554 6.032 -0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.978 7.991 0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.944 6.590 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.864 7.026 1.539 1.00 0.00 H new ATOM 404 N GLN A 30 -7.500 6.502 3.091 1.00 0.00 N ATOM 405 CA GLN A 30 -6.682 7.010 4.185 1.00 0.00 C ATOM 406 C GLN A 30 -5.410 6.184 4.343 1.00 0.00 C ATOM 407 O GLN A 30 -4.341 6.720 4.636 1.00 0.00 O ATOM 408 CB GLN A 30 -7.476 7.000 5.492 1.00 0.00 C ATOM 409 CG GLN A 30 -6.659 7.418 6.704 1.00 0.00 C ATOM 410 CD GLN A 30 -7.525 7.822 7.881 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.637 7.322 8.049 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.018 8.734 8.703 1.00 0.00 N ATOM 0 H GLN A 30 -8.350 6.022 3.387 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.400 8.036 3.948 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.331 7.668 5.393 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.872 5.998 5.659 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.010 6.594 7.001 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.012 8.251 6.431 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.092 9.122 8.525 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.555 9.046 9.512 1.00 0.00 H new ATOM 421 N HIS A 31 -5.532 4.875 4.146 1.00 0.00 N ATOM 422 CA HIS A 31 -4.391 3.974 4.266 1.00 0.00 C ATOM 423 C HIS A 31 -3.290 4.358 3.283 1.00 0.00 C ATOM 424 O HIS A 31 -2.129 4.503 3.664 1.00 0.00 O ATOM 425 CB HIS A 31 -4.828 2.529 4.021 1.00 0.00 C ATOM 426 CG HIS A 31 -3.731 1.652 3.499 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.705 1.181 4.290 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.506 1.160 2.259 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.894 0.437 3.558 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.358 0.409 2.322 1.00 0.00 N ATOM 0 H HIS A 31 -6.409 4.415 3.903 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.996 4.060 5.278 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.205 2.109 4.953 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.655 2.524 3.311 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.590 1.376 5.285 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.115 1.327 1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.004 -0.063 3.911 1.00 0.00 H new