USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 10 CYS SG : rot -144:sc= -2.87! USER MOD Set 1.2: A 15 CYS SG : rot 130:sc= -5.94! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.0752 K(o=-10,f=-13) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.26! K(o=-10!,f=-12) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.14 K(o=1.1,f=-0.069) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 75:sc= 0.154 USER MOD Single : A 24 HIS : no HD1:sc= -0.52 X(o=-0.52,f=-0.2) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.203 -4.387 -0.711 1.00 0.00 N ATOM 62 CA LYS A 6 4.807 -4.785 -0.783 1.00 0.00 C ATOM 63 C LYS A 6 4.206 -4.415 -2.133 1.00 0.00 C ATOM 64 O LYS A 6 4.501 -3.352 -2.687 1.00 0.00 O ATOM 65 CB LYS A 6 4.016 -4.133 0.355 1.00 0.00 C ATOM 66 CG LYS A 6 4.719 -4.225 1.703 1.00 0.00 C ATOM 67 CD LYS A 6 3.744 -4.538 2.824 1.00 0.00 C ATOM 68 CE LYS A 6 4.422 -5.276 3.967 1.00 0.00 C ATOM 69 NZ LYS A 6 4.874 -4.354 5.040 1.00 0.00 N ATOM 0 HA LYS A 6 4.750 -5.868 -0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.842 -3.084 0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.038 -4.609 0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.486 -4.998 1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.226 -3.284 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.308 -3.611 3.197 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.924 -5.142 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.731 -6.007 4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.278 -5.830 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.330 -4.901 5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.554 -3.672 4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.055 -3.843 5.427 1.00 0.00 H new ATOM 83 N PRO A 7 3.363 -5.298 -2.685 1.00 0.00 N ATOM 84 CA PRO A 7 2.722 -5.070 -3.976 1.00 0.00 C ATOM 85 C PRO A 7 1.582 -4.068 -3.866 1.00 0.00 C ATOM 86 O PRO A 7 1.351 -3.264 -4.769 1.00 0.00 O ATOM 87 CB PRO A 7 2.192 -6.450 -4.361 1.00 0.00 C ATOM 88 CG PRO A 7 1.998 -7.178 -3.072 1.00 0.00 C ATOM 89 CD PRO A 7 2.956 -6.580 -2.075 1.00 0.00 C ATOM 0 HA PRO A 7 3.408 -4.651 -4.712 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.255 -6.371 -4.912 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.897 -6.975 -5.006 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.970 -7.079 -2.725 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.190 -8.243 -3.199 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.479 -6.426 -1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.814 -7.231 -1.908 1.00 0.00 H new ATOM 97 N PHE A 8 0.932 -4.064 -2.714 1.00 0.00 N ATOM 98 CA PHE A 8 -0.145 -3.130 -2.441 1.00 0.00 C ATOM 99 C PHE A 8 0.434 -1.856 -1.847 1.00 0.00 C ATOM 100 O PHE A 8 0.095 -1.462 -0.733 1.00 0.00 O ATOM 101 CB PHE A 8 -1.157 -3.744 -1.470 1.00 0.00 C ATOM 102 CG PHE A 8 -1.852 -4.991 -1.957 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.465 -5.637 -3.123 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.894 -5.522 -1.222 1.00 0.00 C ATOM 105 CE1 PHE A 8 -2.106 -6.785 -3.541 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.541 -6.670 -1.632 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.145 -7.305 -2.794 1.00 0.00 C ATOM 0 H PHE A 8 1.135 -4.704 -1.947 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.660 -2.900 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.644 -3.976 -0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.914 -2.994 -1.239 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.652 -5.236 -3.710 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.207 -5.031 -0.312 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.796 -7.277 -4.451 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.355 -7.071 -1.046 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.647 -8.205 -3.117 1.00 0.00 H new ATOM 117 N GLN A 9 1.397 -1.287 -2.547 1.00 0.00 N ATOM 118 CA GLN A 9 2.101 -0.116 -2.064 1.00 0.00 C ATOM 119 C GLN A 9 1.255 1.134 -2.258 1.00 0.00 C ATOM 120 O GLN A 9 0.734 1.381 -3.346 1.00 0.00 O ATOM 121 CB GLN A 9 3.435 0.029 -2.795 1.00 0.00 C ATOM 122 CG GLN A 9 4.457 0.862 -2.042 1.00 0.00 C ATOM 123 CD GLN A 9 5.091 1.930 -2.912 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.026 1.657 -3.665 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.594 3.149 -2.818 1.00 0.00 N ATOM 0 H GLN A 9 1.711 -1.620 -3.458 1.00 0.00 H new ATOM 0 HA GLN A 9 2.292 -0.239 -0.998 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.850 -0.963 -2.975 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.257 0.483 -3.770 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.976 1.334 -1.185 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.236 0.208 -1.650 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.819 3.336 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.985 3.904 -3.381 1.00 0.00 H new ATOM 134 N CYS A 10 1.180 1.952 -1.220 1.00 0.00 N ATOM 135 CA CYS A 10 0.476 3.218 -1.313 1.00 0.00 C ATOM 136 C CYS A 10 1.329 4.223 -2.068 1.00 0.00 C ATOM 137 O CYS A 10 2.484 4.462 -1.714 1.00 0.00 O ATOM 138 CB CYS A 10 0.128 3.764 0.073 1.00 0.00 C ATOM 139 SG CYS A 10 -0.325 5.526 0.057 1.00 0.00 S ATOM 0 H CYS A 10 1.596 1.762 -0.308 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.457 3.051 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.699 3.187 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.980 3.621 0.737 1.00 0.00 H new ATOM 0 HG CYS A 10 0.117 6.098 1.138 1.00 0.00 H new ATOM 144 N THR A 11 0.786 4.736 -3.151 1.00 0.00 N ATOM 145 CA THR A 11 1.518 5.625 -4.033 1.00 0.00 C ATOM 146 C THR A 11 1.431 7.085 -3.582 1.00 0.00 C ATOM 147 O THR A 11 1.592 8.000 -4.388 1.00 0.00 O ATOM 148 CB THR A 11 0.966 5.498 -5.458 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.246 4.730 -5.419 1.00 0.00 O ATOM 150 CG2 THR A 11 1.974 4.824 -6.377 1.00 0.00 C ATOM 0 H THR A 11 -0.173 4.550 -3.446 1.00 0.00 H new ATOM 0 HA THR A 11 2.567 5.331 -4.003 1.00 0.00 H new ATOM 0 HB THR A 11 0.768 6.495 -5.851 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.608 4.644 -6.326 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.556 4.747 -7.381 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.889 5.415 -6.409 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.200 3.826 -6.000 1.00 0.00 H new ATOM 158 N TRP A 12 1.232 7.307 -2.287 1.00 0.00 N ATOM 159 CA TRP A 12 1.193 8.663 -1.762 1.00 0.00 C ATOM 160 C TRP A 12 2.609 9.183 -1.526 1.00 0.00 C ATOM 161 O TRP A 12 3.484 8.442 -1.076 1.00 0.00 O ATOM 162 CB TRP A 12 0.381 8.727 -0.468 1.00 0.00 C ATOM 163 CG TRP A 12 -0.572 9.879 -0.423 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.462 11.006 0.340 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.781 10.012 -1.169 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.532 11.834 0.109 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.356 11.247 -0.816 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.435 9.205 -2.102 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.553 11.694 -1.371 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.621 9.647 -2.649 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.172 10.882 -2.284 1.00 0.00 C ATOM 0 H TRP A 12 1.097 6.574 -1.591 1.00 0.00 H new ATOM 0 HA TRP A 12 0.704 9.298 -2.501 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.177 7.798 -0.351 1.00 0.00 H new ATOM 0 HB3 TRP A 12 1.064 8.797 0.378 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.347 11.215 1.024 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.689 12.739 0.553 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.019 8.251 -2.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.978 12.647 -1.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.134 9.030 -3.372 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.102 11.200 -2.731 1.00 0.00 H new ATOM 182 N PRO A 13 2.882 10.426 -1.950 1.00 0.00 N ATOM 183 CA PRO A 13 4.231 11.009 -1.901 1.00 0.00 C ATOM 184 C PRO A 13 4.729 11.257 -0.477 1.00 0.00 C ATOM 185 O PRO A 13 5.850 10.886 -0.129 1.00 0.00 O ATOM 186 CB PRO A 13 4.076 12.340 -2.647 1.00 0.00 C ATOM 187 CG PRO A 13 2.836 12.190 -3.459 1.00 0.00 C ATOM 188 CD PRO A 13 1.932 11.310 -2.651 1.00 0.00 C ATOM 0 HA PRO A 13 4.968 10.335 -2.339 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.992 13.174 -1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.940 12.539 -3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.373 13.158 -3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.054 11.743 -4.429 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.324 11.886 -1.953 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.245 10.747 -3.282 1.00 0.00 H new ATOM 196 N ASP A 14 3.915 11.938 0.320 1.00 0.00 N ATOM 197 CA ASP A 14 4.302 12.299 1.684 1.00 0.00 C ATOM 198 C ASP A 14 4.012 11.152 2.651 1.00 0.00 C ATOM 199 O ASP A 14 4.479 11.138 3.791 1.00 0.00 O ATOM 200 CB ASP A 14 3.576 13.589 2.111 1.00 0.00 C ATOM 201 CG ASP A 14 2.745 13.446 3.375 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.594 12.963 3.287 1.00 0.00 O ATOM 203 OD2 ASP A 14 3.231 13.833 4.460 1.00 0.00 O ATOM 0 H ASP A 14 2.983 12.252 0.049 1.00 0.00 H new ATOM 0 HA ASP A 14 5.376 12.485 1.710 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.315 14.376 2.263 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.927 13.914 1.298 1.00 0.00 H new ATOM 208 N CYS A 15 3.284 10.162 2.165 1.00 0.00 N ATOM 209 CA CYS A 15 2.952 9.001 2.963 1.00 0.00 C ATOM 210 C CYS A 15 3.973 7.885 2.741 1.00 0.00 C ATOM 211 O CYS A 15 4.736 7.548 3.651 1.00 0.00 O ATOM 212 CB CYS A 15 1.540 8.540 2.615 1.00 0.00 C ATOM 213 SG CYS A 15 1.085 6.923 3.294 1.00 0.00 S ATOM 0 H CYS A 15 2.911 10.142 1.216 1.00 0.00 H new ATOM 0 HA CYS A 15 2.984 9.264 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.830 9.284 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.441 8.505 1.530 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.062 7.014 3.900 1.00 0.00 H new ATOM 218 N ASP A 16 3.990 7.337 1.526 1.00 0.00 N ATOM 219 CA ASP A 16 4.933 6.282 1.148 1.00 0.00 C ATOM 220 C ASP A 16 4.708 5.025 1.981 1.00 0.00 C ATOM 221 O ASP A 16 5.617 4.531 2.650 1.00 0.00 O ATOM 222 CB ASP A 16 6.374 6.769 1.300 1.00 0.00 C ATOM 223 CG ASP A 16 7.342 6.061 0.375 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.479 6.487 -0.792 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.994 5.088 0.812 1.00 0.00 O ATOM 0 H ASP A 16 3.353 7.610 0.778 1.00 0.00 H new ATOM 0 HA ASP A 16 4.758 6.034 0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.411 7.841 1.104 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.694 6.622 2.332 1.00 0.00 H new ATOM 230 N ARG A 17 3.479 4.534 1.967 1.00 0.00 N ATOM 231 CA ARG A 17 3.125 3.342 2.726 1.00 0.00 C ATOM 232 C ARG A 17 3.059 2.122 1.817 1.00 0.00 C ATOM 233 O ARG A 17 3.199 2.237 0.601 1.00 0.00 O ATOM 234 CB ARG A 17 1.793 3.554 3.447 1.00 0.00 C ATOM 235 CG ARG A 17 1.954 3.802 4.932 1.00 0.00 C ATOM 236 CD ARG A 17 2.847 5.002 5.199 1.00 0.00 C ATOM 237 NE ARG A 17 3.068 5.196 6.623 1.00 0.00 N ATOM 238 CZ ARG A 17 3.788 6.185 7.145 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.341 7.104 6.361 1.00 0.00 N ATOM 240 NH2 ARG A 17 3.944 6.263 8.456 1.00 0.00 N ATOM 0 H ARG A 17 2.708 4.942 1.438 1.00 0.00 H new ATOM 0 HA ARG A 17 3.899 3.162 3.472 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.274 4.401 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.162 2.678 3.297 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.976 3.967 5.383 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.379 2.917 5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.804 4.863 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.392 5.897 4.775 1.00 0.00 H new ATOM 0 HE ARG A 17 2.642 4.528 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.215 7.055 5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.892 7.859 6.770 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.513 5.566 9.063 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.496 7.020 8.860 1.00 0.00 H new ATOM 254 N SER A 18 2.906 0.949 2.410 1.00 0.00 N ATOM 255 CA SER A 18 2.875 -0.295 1.654 1.00 0.00 C ATOM 256 C SER A 18 2.052 -1.339 2.397 1.00 0.00 C ATOM 257 O SER A 18 2.118 -1.421 3.623 1.00 0.00 O ATOM 258 CB SER A 18 4.302 -0.799 1.440 1.00 0.00 C ATOM 259 OG SER A 18 5.209 -0.148 2.319 1.00 0.00 O ATOM 0 H SER A 18 2.801 0.831 3.418 1.00 0.00 H new ATOM 0 HA SER A 18 2.411 -0.115 0.684 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.340 -1.876 1.605 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.602 -0.624 0.407 1.00 0.00 H new ATOM 0 HG SER A 18 6.115 -0.488 2.165 1.00 0.00 H new ATOM 265 N PHE A 19 1.179 -2.037 1.682 1.00 0.00 N ATOM 266 CA PHE A 19 0.257 -2.961 2.323 1.00 0.00 C ATOM 267 C PHE A 19 0.266 -4.327 1.665 1.00 0.00 C ATOM 268 O PHE A 19 0.840 -4.521 0.593 1.00 0.00 O ATOM 269 CB PHE A 19 -1.169 -2.410 2.269 1.00 0.00 C ATOM 270 CG PHE A 19 -1.396 -1.228 3.158 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.976 0.030 2.767 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.025 -1.379 4.377 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.173 1.120 3.578 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.229 -0.292 5.200 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.799 0.963 4.799 1.00 0.00 C ATOM 0 H PHE A 19 1.091 -1.981 0.667 1.00 0.00 H new ATOM 0 HA PHE A 19 0.589 -3.068 3.356 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.401 -2.129 1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.865 -3.201 2.548 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.487 0.157 1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.360 -2.357 4.689 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.839 2.097 3.262 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.722 -0.418 6.153 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.953 1.818 5.441 1.00 0.00 H new ATOM 285 N SER A 20 -0.465 -5.234 2.282 1.00 0.00 N ATOM 286 CA SER A 20 -0.698 -6.558 1.736 1.00 0.00 C ATOM 287 C SER A 20 -2.196 -6.857 1.788 1.00 0.00 C ATOM 288 O SER A 20 -2.667 -7.883 1.304 1.00 0.00 O ATOM 289 CB SER A 20 0.082 -7.599 2.538 1.00 0.00 C ATOM 290 OG SER A 20 0.770 -6.996 3.628 1.00 0.00 O ATOM 0 H SER A 20 -0.917 -5.073 3.182 1.00 0.00 H new ATOM 0 HA SER A 20 -0.356 -6.597 0.702 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.602 -8.361 2.912 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.796 -8.103 1.887 1.00 0.00 H new ATOM 0 HG SER A 20 1.260 -7.683 4.126 1.00 0.00 H new ATOM 296 N ARG A 21 -2.935 -5.932 2.398 1.00 0.00 N ATOM 297 CA ARG A 21 -4.380 -6.049 2.546 1.00 0.00 C ATOM 298 C ARG A 21 -5.094 -5.165 1.526 1.00 0.00 C ATOM 299 O ARG A 21 -4.960 -3.936 1.557 1.00 0.00 O ATOM 300 CB ARG A 21 -4.809 -5.654 3.968 1.00 0.00 C ATOM 301 CG ARG A 21 -4.083 -6.398 5.084 1.00 0.00 C ATOM 302 CD ARG A 21 -2.712 -5.796 5.364 1.00 0.00 C ATOM 303 NE ARG A 21 -2.637 -5.114 6.654 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.901 -5.549 7.676 1.00 0.00 C ATOM 305 NH1 ARG A 21 -1.258 -6.710 7.588 1.00 0.00 N ATOM 306 NH2 ARG A 21 -1.816 -4.832 8.789 1.00 0.00 N ATOM 0 H ARG A 21 -2.546 -5.080 2.803 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.658 -7.088 2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.646 -4.584 4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.880 -5.828 4.071 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.685 -6.369 5.992 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.971 -7.447 4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.962 -6.586 5.334 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.463 -5.090 4.572 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.178 -4.258 6.779 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.328 -7.269 6.737 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.695 -7.042 8.371 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.315 -3.945 8.864 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.252 -5.167 9.570 1.00 0.00 H new ATOM 320 N SER A 22 -5.858 -5.786 0.639 1.00 0.00 N ATOM 321 CA SER A 22 -6.570 -5.071 -0.415 1.00 0.00 C ATOM 322 C SER A 22 -7.727 -4.239 0.142 1.00 0.00 C ATOM 323 O SER A 22 -8.219 -3.324 -0.515 1.00 0.00 O ATOM 324 CB SER A 22 -7.094 -6.080 -1.438 1.00 0.00 C ATOM 325 OG SER A 22 -6.813 -7.410 -1.020 1.00 0.00 O ATOM 0 H SER A 22 -6.003 -6.796 0.628 1.00 0.00 H new ATOM 0 HA SER A 22 -5.874 -4.380 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.169 -5.953 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.635 -5.894 -2.409 1.00 0.00 H new ATOM 0 HG SER A 22 -7.423 -7.661 -0.296 1.00 0.00 H new ATOM 331 N ASP A 23 -8.160 -4.561 1.352 1.00 0.00 N ATOM 332 CA ASP A 23 -9.275 -3.860 1.976 1.00 0.00 C ATOM 333 C ASP A 23 -8.760 -2.810 2.941 1.00 0.00 C ATOM 334 O ASP A 23 -9.511 -1.988 3.458 1.00 0.00 O ATOM 335 CB ASP A 23 -10.171 -4.863 2.706 1.00 0.00 C ATOM 336 CG ASP A 23 -9.960 -4.860 4.209 1.00 0.00 C ATOM 337 OD1 ASP A 23 -8.869 -5.271 4.662 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.883 -4.442 4.942 1.00 0.00 O ATOM 0 H ASP A 23 -7.756 -5.304 1.923 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.860 -3.360 1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.215 -4.634 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.978 -5.864 2.319 1.00 0.00 H new ATOM 343 N HIS A 24 -7.470 -2.860 3.175 1.00 0.00 N ATOM 344 CA HIS A 24 -6.905 -1.927 4.134 1.00 0.00 C ATOM 345 C HIS A 24 -6.221 -0.772 3.441 1.00 0.00 C ATOM 346 O HIS A 24 -6.480 0.382 3.752 1.00 0.00 O ATOM 347 CB HIS A 24 -5.975 -2.624 5.119 1.00 0.00 C ATOM 348 CG HIS A 24 -6.612 -2.785 6.465 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.902 -2.939 7.633 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.919 -2.799 6.818 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.744 -3.045 8.647 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.975 -2.962 8.176 1.00 0.00 N ATOM 0 H HIS A 24 -6.812 -3.505 2.739 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.732 -1.516 4.713 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.699 -3.603 4.728 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.054 -2.049 5.219 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.762 -2.700 6.151 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.471 -3.177 9.684 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.828 -3.011 8.733 1.00 0.00 H new ATOM 361 N LEU A 25 -5.458 -1.080 2.416 1.00 0.00 N ATOM 362 CA LEU A 25 -4.818 -0.059 1.610 1.00 0.00 C ATOM 363 C LEU A 25 -5.836 0.658 0.727 1.00 0.00 C ATOM 364 O LEU A 25 -5.670 1.838 0.435 1.00 0.00 O ATOM 365 CB LEU A 25 -3.760 -0.714 0.725 1.00 0.00 C ATOM 366 CG LEU A 25 -3.522 -0.032 -0.618 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.296 0.854 -0.537 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.384 -1.065 -1.725 1.00 0.00 C ATOM 0 H LEU A 25 -5.263 -2.036 2.118 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.359 0.673 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.818 -0.741 1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.052 -1.748 0.542 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.382 0.594 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.132 1.338 -1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.446 1.614 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.426 0.249 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.215 -0.559 -2.676 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.541 -1.721 -1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.297 -1.657 -1.786 1.00 0.00 H new ATOM 380 N ALA A 26 -6.975 0.024 0.473 1.00 0.00 N ATOM 381 CA ALA A 26 -8.056 0.708 -0.227 1.00 0.00 C ATOM 382 C ALA A 26 -8.713 1.738 0.686 1.00 0.00 C ATOM 383 O ALA A 26 -8.956 2.871 0.277 1.00 0.00 O ATOM 384 CB ALA A 26 -9.085 -0.288 -0.740 1.00 0.00 C ATOM 0 H ALA A 26 -7.172 -0.942 0.735 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.632 1.228 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.881 0.246 -1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.606 -0.984 -1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.506 -0.841 0.100 1.00 0.00 H new ATOM 390 N LEU A 27 -8.900 1.373 1.950 1.00 0.00 N ATOM 391 CA LEU A 27 -9.464 2.292 2.937 1.00 0.00 C ATOM 392 C LEU A 27 -8.446 3.362 3.296 1.00 0.00 C ATOM 393 O LEU A 27 -8.762 4.549 3.348 1.00 0.00 O ATOM 394 CB LEU A 27 -9.878 1.540 4.204 1.00 0.00 C ATOM 395 CG LEU A 27 -11.092 0.619 4.071 1.00 0.00 C ATOM 396 CD1 LEU A 27 -11.852 0.565 5.384 1.00 0.00 C ATOM 397 CD2 LEU A 27 -12.009 1.073 2.947 1.00 0.00 C ATOM 0 H LEU A 27 -8.670 0.449 2.316 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.346 2.760 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.030 0.944 4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.086 2.271 4.985 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.734 -0.381 3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.714 -0.093 5.278 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.198 0.183 6.168 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.190 1.566 5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.862 0.398 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.362 2.084 3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.462 1.063 2.004 1.00 0.00 H new ATOM 409 N HIS A 28 -7.215 2.921 3.492 1.00 0.00 N ATOM 410 CA HIS A 28 -6.107 3.807 3.812 1.00 0.00 C ATOM 411 C HIS A 28 -5.936 4.861 2.721 1.00 0.00 C ATOM 412 O HIS A 28 -5.683 6.032 3.005 1.00 0.00 O ATOM 413 CB HIS A 28 -4.832 2.970 3.991 1.00 0.00 C ATOM 414 CG HIS A 28 -3.551 3.735 3.901 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.839 4.162 4.989 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.857 4.143 2.815 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.759 4.808 4.537 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.720 4.830 3.217 1.00 0.00 N ATOM 0 H HIS A 28 -6.954 1.937 3.434 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.312 4.335 4.743 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.874 2.476 4.962 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.822 2.186 3.234 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.087 4.014 5.967 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.144 3.962 1.790 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.010 5.257 5.173 1.00 0.00 H new ATOM 426 N ARG A 29 -6.093 4.435 1.474 1.00 0.00 N ATOM 427 CA ARG A 29 -5.959 5.329 0.335 1.00 0.00 C ATOM 428 C ARG A 29 -7.215 6.177 0.158 1.00 0.00 C ATOM 429 O ARG A 29 -7.140 7.321 -0.292 1.00 0.00 O ATOM 430 CB ARG A 29 -5.661 4.527 -0.929 1.00 0.00 C ATOM 431 CG ARG A 29 -4.188 4.170 -1.066 1.00 0.00 C ATOM 432 CD ARG A 29 -3.750 4.159 -2.518 1.00 0.00 C ATOM 433 NE ARG A 29 -2.980 5.354 -2.872 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.989 5.911 -4.084 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.805 5.451 -5.022 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.194 6.942 -4.349 1.00 0.00 N ATOM 0 H ARG A 29 -6.314 3.470 1.227 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.125 6.006 0.521 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.253 3.612 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.974 5.102 -1.801 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.586 4.888 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.008 3.190 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.147 3.271 -2.707 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.628 4.091 -3.160 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.403 5.785 -2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.428 4.669 -4.818 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.810 5.879 -5.948 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.576 7.309 -3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.202 7.367 -5.276 1.00 0.00 H new ATOM 450 N LYS A 30 -8.353 5.653 0.599 1.00 0.00 N ATOM 451 CA LYS A 30 -9.595 6.414 0.577 1.00 0.00 C ATOM 452 C LYS A 30 -9.493 7.603 1.521 1.00 0.00 C ATOM 453 O LYS A 30 -9.860 8.719 1.166 1.00 0.00 O ATOM 454 CB LYS A 30 -10.776 5.534 0.978 1.00 0.00 C ATOM 455 CG LYS A 30 -11.814 5.371 -0.120 1.00 0.00 C ATOM 456 CD LYS A 30 -11.658 4.037 -0.826 1.00 0.00 C ATOM 457 CE LYS A 30 -12.358 2.921 -0.069 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.712 2.632 -0.611 1.00 0.00 N ATOM 0 H LYS A 30 -8.441 4.709 0.974 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.760 6.773 -0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.404 4.550 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.255 5.962 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.814 5.445 0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.715 6.182 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.068 4.107 -1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.599 3.800 -0.928 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.750 2.017 -0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.441 3.195 0.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.149 1.864 -0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.302 3.485 -0.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.633 2.344 -1.607 1.00 0.00 H new ATOM 472 N ARG A 31 -8.922 7.364 2.699 1.00 0.00 N ATOM 473 CA ARG A 31 -8.721 8.416 3.696 1.00 0.00 C ATOM 474 C ARG A 31 -7.800 9.513 3.166 1.00 0.00 C ATOM 475 O ARG A 31 -7.840 10.650 3.632 1.00 0.00 O ATOM 476 CB ARG A 31 -8.131 7.828 4.977 1.00 0.00 C ATOM 477 CG ARG A 31 -9.029 6.803 5.647 1.00 0.00 C ATOM 478 CD ARG A 31 -8.525 6.435 7.035 1.00 0.00 C ATOM 479 NE ARG A 31 -7.616 5.287 7.007 1.00 0.00 N ATOM 480 CZ ARG A 31 -8.006 4.017 7.130 1.00 0.00 C ATOM 481 NH1 ARG A 31 -9.295 3.720 7.245 1.00 0.00 N ATOM 482 NH2 ARG A 31 -7.110 3.041 7.131 1.00 0.00 N ATOM 0 H ARG A 31 -8.588 6.445 2.989 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.694 8.856 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.173 7.363 4.745 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.931 8.637 5.679 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.042 7.199 5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.082 5.906 5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.012 7.292 7.472 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.374 6.208 7.680 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.620 5.470 6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.992 4.464 7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.588 2.747 7.339 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.118 3.259 7.038 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.412 2.071 7.225 1.00 0.00 H new ATOM 496 N HIS A 32 -6.988 9.169 2.176 1.00 0.00 N ATOM 497 CA HIS A 32 -6.086 10.117 1.554 1.00 0.00 C ATOM 498 C HIS A 32 -6.856 11.085 0.668 1.00 0.00 C ATOM 499 O HIS A 32 -6.612 12.290 0.676 1.00 0.00 O ATOM 500 CB HIS A 32 -5.078 9.369 0.695 1.00 0.00 C ATOM 501 CG HIS A 32 -3.878 8.850 1.422 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.136 9.571 2.328 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.274 7.648 1.314 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.115 8.791 2.729 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.166 7.610 2.138 1.00 0.00 N ATOM 0 H HIS A 32 -6.939 8.228 1.786 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.576 10.675 2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.584 8.530 0.218 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.741 10.033 -0.101 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.606 6.839 0.680 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.357 9.090 3.438 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.520 6.831 2.264 1.00 0.00 H new