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 -150:sc= -0.0779 USER MOD Set 1.2: A 18 CYS SG : rot -117:sc= -0.827 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.494 K(o=-0.41,f=-2.8) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.19) USER MOD Single : A 25 LYS NZ :NH3+ -128:sc= 1.84 (180deg=-0.0265) USER MOD Single : A 27 HIS : no HD1:sc= -0.0434 X(o=-0.043,f=-0.26) USER MOD Single : A 30 GLN : amide:sc= -5.41! C(o=-5.4!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -13.997 -5.510 -1.969 1.00 0.00 N ATOM 125 CA PRO A 12 -13.437 -5.110 -3.263 1.00 0.00 C ATOM 126 C PRO A 12 -12.336 -4.065 -3.121 1.00 0.00 C ATOM 127 O PRO A 12 -11.701 -3.681 -4.103 1.00 0.00 O ATOM 128 CB PRO A 12 -14.640 -4.522 -4.004 1.00 0.00 C ATOM 129 CG PRO A 12 -15.561 -4.064 -2.926 1.00 0.00 C ATOM 130 CD PRO A 12 -15.376 -5.027 -1.786 1.00 0.00 C ATOM 0 HA PRO A 12 -12.968 -5.947 -3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.342 -3.695 -4.649 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.116 -5.268 -4.641 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.325 -3.045 -2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.595 -4.062 -3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.506 -4.537 -0.821 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.097 -5.843 -1.828 1.00 0.00 H new ATOM 138 N TYR A 13 -12.115 -3.610 -1.893 1.00 0.00 N ATOM 139 CA TYR A 13 -11.091 -2.607 -1.623 1.00 0.00 C ATOM 140 C TYR A 13 -9.766 -3.267 -1.255 1.00 0.00 C ATOM 141 O TYR A 13 -9.446 -3.427 -0.077 1.00 0.00 O ATOM 142 CB TYR A 13 -11.542 -1.679 -0.493 1.00 0.00 C ATOM 143 CG TYR A 13 -12.947 -1.148 -0.670 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.615 -1.287 -1.881 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.605 -0.507 0.372 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.898 -0.802 -2.047 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.889 -0.022 0.215 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.531 -0.171 -0.997 1.00 0.00 C ATOM 149 OH TYR A 13 -16.809 0.312 -1.158 1.00 0.00 O ATOM 0 H TYR A 13 -12.631 -3.919 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.945 -2.020 -2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.482 -2.217 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.851 -0.839 -0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.123 -1.782 -2.705 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.104 -0.386 1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.403 -0.917 -2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.387 0.471 1.036 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.110 0.727 -0.323 1.00 0.00 H new ATOM 159 N GLU A 14 -8.999 -3.647 -2.272 1.00 0.00 N ATOM 160 CA GLU A 14 -7.708 -4.290 -2.056 1.00 0.00 C ATOM 161 C GLU A 14 -6.565 -3.372 -2.480 1.00 0.00 C ATOM 162 O GLU A 14 -6.529 -2.889 -3.612 1.00 0.00 O ATOM 163 CB GLU A 14 -7.633 -5.607 -2.832 1.00 0.00 C ATOM 164 CG GLU A 14 -6.641 -6.600 -2.251 1.00 0.00 C ATOM 165 CD GLU A 14 -6.103 -7.564 -3.290 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.832 -7.860 -4.260 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.951 -8.021 -3.134 1.00 0.00 O ATOM 0 H GLU A 14 -9.249 -3.521 -3.253 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.608 -4.498 -0.991 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.622 -6.064 -2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.359 -5.395 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.810 -6.057 -1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.123 -7.164 -1.453 1.00 0.00 H new ATOM 174 N CYS A 15 -5.633 -3.135 -1.563 1.00 0.00 N ATOM 175 CA CYS A 15 -4.489 -2.275 -1.839 1.00 0.00 C ATOM 176 C CYS A 15 -3.587 -2.894 -2.902 1.00 0.00 C ATOM 177 O CYS A 15 -3.697 -4.081 -3.212 1.00 0.00 O ATOM 178 CB CYS A 15 -3.691 -2.026 -0.558 1.00 0.00 C ATOM 179 SG CYS A 15 -2.624 -0.551 -0.621 1.00 0.00 S ATOM 0 H CYS A 15 -5.648 -3.527 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.864 -1.323 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.386 -1.923 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.073 -2.900 -0.352 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.583 -0.735 0.136 1.00 0.00 H new ATOM 184 N LYS A 16 -2.694 -2.082 -3.458 1.00 0.00 N ATOM 185 CA LYS A 16 -1.770 -2.549 -4.485 1.00 0.00 C ATOM 186 C LYS A 16 -0.369 -2.735 -3.913 1.00 0.00 C ATOM 187 O LYS A 16 0.441 -3.484 -4.459 1.00 0.00 O ATOM 188 CB LYS A 16 -1.729 -1.558 -5.651 1.00 0.00 C ATOM 189 CG LYS A 16 -3.010 -1.524 -6.466 1.00 0.00 C ATOM 190 CD LYS A 16 -3.062 -2.662 -7.472 1.00 0.00 C ATOM 191 CE LYS A 16 -4.200 -2.478 -8.463 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.514 -2.864 -7.878 1.00 0.00 N ATOM 0 H LYS A 16 -2.591 -1.097 -3.214 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.126 -3.513 -4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.530 -0.560 -5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.898 -1.816 -6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.869 -1.588 -5.798 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.084 -0.571 -6.990 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.115 -2.717 -8.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.186 -3.609 -6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.237 -1.437 -8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.008 -3.079 -9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.263 -2.724 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.488 -3.864 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.710 -2.274 -7.045 1.00 0.00 H new ATOM 206 N VAL A 17 -0.089 -2.049 -2.809 1.00 0.00 N ATOM 207 CA VAL A 17 1.214 -2.141 -2.161 1.00 0.00 C ATOM 208 C VAL A 17 1.263 -3.317 -1.192 1.00 0.00 C ATOM 209 O VAL A 17 1.944 -4.313 -1.441 1.00 0.00 O ATOM 210 CB VAL A 17 1.554 -0.847 -1.398 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.836 -1.019 -0.599 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.671 0.324 -2.363 1.00 0.00 C ATOM 0 H VAL A 17 -0.747 -1.423 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 17 1.950 -2.293 -2.950 1.00 0.00 H new ATOM 0 HB VAL A 17 0.745 -0.634 -0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.060 -0.094 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.711 -1.830 0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.657 -1.256 -1.275 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.912 1.231 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.461 0.122 -3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.725 0.460 -2.887 1.00 0.00 H new ATOM 222 N CYS A 18 0.538 -3.195 -0.085 1.00 0.00 N ATOM 223 CA CYS A 18 0.499 -4.247 0.924 1.00 0.00 C ATOM 224 C CYS A 18 -0.536 -5.309 0.561 1.00 0.00 C ATOM 225 O CYS A 18 -0.541 -6.403 1.126 1.00 0.00 O ATOM 226 CB CYS A 18 0.178 -3.655 2.297 1.00 0.00 C ATOM 227 SG CYS A 18 -1.441 -2.824 2.388 1.00 0.00 S ATOM 0 H CYS A 18 -0.031 -2.378 0.136 1.00 0.00 H new ATOM 0 HA CYS A 18 1.481 -4.718 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.208 -4.452 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.957 -2.941 2.564 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.267 -1.563 2.654 1.00 0.00 H new ATOM 232 N SER A 19 -1.409 -4.978 -0.384 1.00 0.00 N ATOM 233 CA SER A 19 -2.451 -5.902 -0.820 1.00 0.00 C ATOM 234 C SER A 19 -3.400 -6.230 0.328 1.00 0.00 C ATOM 235 O SER A 19 -3.740 -7.391 0.556 1.00 0.00 O ATOM 236 CB SER A 19 -1.826 -7.188 -1.364 1.00 0.00 C ATOM 237 OG SER A 19 -1.387 -7.016 -2.700 1.00 0.00 O ATOM 0 H SER A 19 -1.416 -4.077 -0.863 1.00 0.00 H new ATOM 0 HA SER A 19 -3.022 -5.420 -1.614 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.984 -7.481 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.554 -7.998 -1.319 1.00 0.00 H new ATOM 0 HG SER A 19 -0.990 -7.851 -3.024 1.00 0.00 H new ATOM 243 N LYS A 20 -3.827 -5.198 1.048 1.00 0.00 N ATOM 244 CA LYS A 20 -4.738 -5.374 2.173 1.00 0.00 C ATOM 245 C LYS A 20 -6.180 -5.113 1.749 1.00 0.00 C ATOM 246 O LYS A 20 -6.441 -4.285 0.877 1.00 0.00 O ATOM 247 CB LYS A 20 -4.355 -4.435 3.319 1.00 0.00 C ATOM 248 CG LYS A 20 -4.883 -4.879 4.672 1.00 0.00 C ATOM 249 CD LYS A 20 -4.227 -4.110 5.806 1.00 0.00 C ATOM 250 CE LYS A 20 -2.809 -4.599 6.064 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.328 -4.214 7.419 1.00 0.00 N ATOM 0 H LYS A 20 -3.557 -4.230 0.872 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.658 -6.406 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.269 -4.361 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.733 -3.436 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.962 -4.732 4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.702 -5.946 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.208 -3.047 5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.821 -4.219 6.713 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.774 -5.684 5.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.139 -4.186 5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.359 -4.565 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.337 -3.178 7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.952 -4.629 8.140 1.00 0.00 H new ATOM 265 N ALA A 21 -7.113 -5.825 2.374 1.00 0.00 N ATOM 266 CA ALA A 21 -8.529 -5.668 2.064 1.00 0.00 C ATOM 267 C ALA A 21 -9.221 -4.780 3.093 1.00 0.00 C ATOM 268 O ALA A 21 -8.853 -4.771 4.268 1.00 0.00 O ATOM 269 CB ALA A 21 -9.208 -7.028 1.995 1.00 0.00 C ATOM 0 H ALA A 21 -6.914 -6.516 3.098 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.611 -5.184 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.265 -6.896 1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.738 -7.630 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.108 -7.534 2.955 1.00 0.00 H new ATOM 275 N PHE A 22 -10.224 -4.034 2.644 1.00 0.00 N ATOM 276 CA PHE A 22 -10.967 -3.141 3.526 1.00 0.00 C ATOM 277 C PHE A 22 -12.463 -3.210 3.235 1.00 0.00 C ATOM 278 O PHE A 22 -12.905 -3.963 2.366 1.00 0.00 O ATOM 279 CB PHE A 22 -10.471 -1.702 3.365 1.00 0.00 C ATOM 280 CG PHE A 22 -8.984 -1.560 3.526 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.130 -1.846 2.474 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.442 -1.140 4.730 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.761 -1.715 2.619 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.074 -1.007 4.881 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.233 -1.296 3.824 1.00 0.00 C ATOM 0 H PHE A 22 -10.541 -4.030 1.675 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.799 -3.464 4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.759 -1.335 2.380 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.970 -1.070 4.099 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.538 -2.175 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.095 -0.914 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.106 -1.940 1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.664 -0.678 5.824 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.164 -1.194 3.940 1.00 0.00 H new ATOM 295 N THR A 23 -13.240 -2.419 3.969 1.00 0.00 N ATOM 296 CA THR A 23 -14.686 -2.391 3.793 1.00 0.00 C ATOM 297 C THR A 23 -15.159 -1.011 3.351 1.00 0.00 C ATOM 298 O THR A 23 -16.124 -0.889 2.597 1.00 0.00 O ATOM 299 CB THR A 23 -15.418 -2.780 5.091 1.00 0.00 C ATOM 300 OG1 THR A 23 -15.070 -1.872 6.141 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.067 -4.201 5.505 1.00 0.00 C ATOM 0 H THR A 23 -12.891 -1.789 4.691 1.00 0.00 H new ATOM 0 HA THR A 23 -14.924 -3.120 3.018 1.00 0.00 H new ATOM 0 HB THR A 23 -16.491 -2.727 4.907 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.541 -2.125 6.962 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.596 -4.453 6.424 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.361 -4.893 4.716 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.993 -4.276 5.672 1.00 0.00 H new ATOM 309 N GLN A 24 -14.473 0.024 3.824 1.00 0.00 N ATOM 310 CA GLN A 24 -14.825 1.396 3.476 1.00 0.00 C ATOM 311 C GLN A 24 -13.734 2.038 2.625 1.00 0.00 C ATOM 312 O GLN A 24 -12.577 2.119 3.037 1.00 0.00 O ATOM 313 CB GLN A 24 -15.054 2.223 4.742 1.00 0.00 C ATOM 314 CG GLN A 24 -16.187 1.703 5.612 1.00 0.00 C ATOM 315 CD GLN A 24 -17.489 1.559 4.849 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.979 2.515 4.247 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.058 0.359 4.870 1.00 0.00 N ATOM 0 H GLN A 24 -13.671 -0.061 4.449 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.747 1.372 2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.135 2.238 5.328 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.268 3.254 4.459 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.906 0.736 6.029 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.336 2.381 6.452 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.617 -0.405 5.382 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.936 0.202 4.374 1.00 0.00 H new ATOM 326 N LYS A 25 -14.111 2.494 1.435 1.00 0.00 N ATOM 327 CA LYS A 25 -13.166 3.131 0.525 1.00 0.00 C ATOM 328 C LYS A 25 -12.301 4.148 1.263 1.00 0.00 C ATOM 329 O LYS A 25 -11.153 4.388 0.888 1.00 0.00 O ATOM 330 CB LYS A 25 -13.913 3.817 -0.621 1.00 0.00 C ATOM 331 CG LYS A 25 -14.143 2.917 -1.822 1.00 0.00 C ATOM 332 CD LYS A 25 -12.834 2.533 -2.491 1.00 0.00 C ATOM 333 CE LYS A 25 -13.024 2.269 -3.977 1.00 0.00 C ATOM 334 NZ LYS A 25 -13.656 0.943 -4.228 1.00 0.00 N ATOM 0 H LYS A 25 -15.065 2.434 1.078 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.517 2.357 0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.876 4.173 -0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.349 4.694 -0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.669 2.016 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.785 3.426 -2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.105 3.332 -2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.426 1.643 -2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.644 3.055 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.058 2.312 -4.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.083 0.409 -4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.714 0.412 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.613 1.081 -4.612 1.00 0.00 H new ATOM 348 N ALA A 26 -12.858 4.740 2.314 1.00 0.00 N ATOM 349 CA ALA A 26 -12.136 5.728 3.106 1.00 0.00 C ATOM 350 C ALA A 26 -10.910 5.110 3.770 1.00 0.00 C ATOM 351 O ALA A 26 -9.833 5.706 3.785 1.00 0.00 O ATOM 352 CB ALA A 26 -13.055 6.338 4.154 1.00 0.00 C ATOM 0 H ALA A 26 -13.807 4.553 2.637 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.795 6.516 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.503 7.074 4.738 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.897 6.824 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.425 5.554 4.815 1.00 0.00 H new ATOM 358 N HIS A 27 -11.082 3.911 4.319 1.00 0.00 N ATOM 359 CA HIS A 27 -9.988 3.212 4.985 1.00 0.00 C ATOM 360 C HIS A 27 -8.894 2.841 3.989 1.00 0.00 C ATOM 361 O HIS A 27 -7.706 2.879 4.313 1.00 0.00 O ATOM 362 CB HIS A 27 -10.509 1.954 5.681 1.00 0.00 C ATOM 363 CG HIS A 27 -11.366 2.242 6.875 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.415 1.434 7.261 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.323 3.254 7.772 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.981 1.939 8.342 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.337 3.043 8.674 1.00 0.00 N ATOM 0 H HIS A 27 -11.967 3.404 4.316 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.562 3.882 5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.083 1.364 4.966 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.661 1.343 5.991 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.622 4.075 7.778 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.827 1.520 8.866 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.557 3.641 9.470 1.00 0.00 H new ATOM 375 N LEU A 28 -9.302 2.481 2.777 1.00 0.00 N ATOM 376 CA LEU A 28 -8.356 2.102 1.733 1.00 0.00 C ATOM 377 C LEU A 28 -7.536 3.305 1.277 1.00 0.00 C ATOM 378 O LEU A 28 -6.306 3.270 1.285 1.00 0.00 O ATOM 379 CB LEU A 28 -9.098 1.495 0.541 1.00 0.00 C ATOM 380 CG LEU A 28 -8.307 1.400 -0.764 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.322 0.242 -0.709 1.00 0.00 C ATOM 382 CD2 LEU A 28 -9.250 1.244 -1.949 1.00 0.00 C ATOM 0 H LEU A 28 -10.281 2.444 2.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.675 1.358 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.428 0.493 0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.995 2.087 0.357 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.743 2.324 -0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.768 0.190 -1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.626 0.395 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.865 -0.691 -0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.670 1.178 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.841 0.336 -1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.915 2.106 -2.001 1.00 0.00 H new ATOM 394 N ALA A 29 -8.227 4.369 0.882 1.00 0.00 N ATOM 395 CA ALA A 29 -7.564 5.585 0.427 1.00 0.00 C ATOM 396 C ALA A 29 -6.797 6.250 1.564 1.00 0.00 C ATOM 397 O ALA A 29 -5.646 6.652 1.397 1.00 0.00 O ATOM 398 CB ALA A 29 -8.580 6.551 -0.164 1.00 0.00 C ATOM 0 H ALA A 29 -9.246 4.414 0.868 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.848 5.311 -0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.071 7.454 -0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.080 6.080 -1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.319 6.811 0.594 1.00 0.00 H new ATOM 404 N GLN A 30 -7.443 6.364 2.721 1.00 0.00 N ATOM 405 CA GLN A 30 -6.820 6.982 3.885 1.00 0.00 C ATOM 406 C GLN A 30 -5.585 6.202 4.321 1.00 0.00 C ATOM 407 O GLN A 30 -4.685 6.749 4.959 1.00 0.00 O ATOM 408 CB GLN A 30 -7.820 7.064 5.040 1.00 0.00 C ATOM 409 CG GLN A 30 -8.057 5.733 5.735 1.00 0.00 C ATOM 410 CD GLN A 30 -7.036 5.451 6.819 1.00 0.00 C ATOM 411 OE1 GLN A 30 -5.935 4.974 6.542 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.396 5.744 8.063 1.00 0.00 N ATOM 0 H GLN A 30 -8.396 6.037 2.876 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.511 7.990 3.608 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.459 7.787 5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.770 7.441 4.661 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.056 5.728 6.172 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.028 4.932 4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.319 6.138 8.248 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.750 5.575 8.834 1.00 0.00 H new ATOM 421 N HIS A 31 -5.547 4.919 3.973 1.00 0.00 N ATOM 422 CA HIS A 31 -4.421 4.063 4.328 1.00 0.00 C ATOM 423 C HIS A 31 -3.212 4.363 3.448 1.00 0.00 C ATOM 424 O HIS A 31 -2.107 4.576 3.948 1.00 0.00 O ATOM 425 CB HIS A 31 -4.811 2.590 4.195 1.00 0.00 C ATOM 426 CG HIS A 31 -3.657 1.693 3.868 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.692 1.343 4.788 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.319 1.071 2.715 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.808 0.547 4.214 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.166 0.365 2.956 1.00 0.00 N ATOM 0 H HIS A 31 -6.283 4.450 3.446 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.153 4.268 5.365 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.266 2.257 5.128 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.569 2.492 3.418 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.665 1.651 5.760 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.856 1.121 1.779 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.940 0.118 4.692 1.00 0.00 H new