USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 5 CYS SG : rot -121:sc= 0.44 USER MOD Set 1.2: A 10 CYS SG : rot -174:sc= 0.419 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.47 X(o=-0.59,f=-1) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0219 K(o=-0.59,f=-1.3) USER MOD Single : A 6 THR OG1 : rot -39:sc= 0.76 USER MOD Single : A 12 LYS NZ :NH3+ 174:sc=-0.00182 (180deg=-0.0506) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.35 X(o=-0.35,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0567) USER MOD Single : A 26 THR OG1 : rot -64:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 1.624 -4.381 1.013 1.00 0.16 N ATOM 81 CA CYS A 5 0.208 -4.504 1.253 1.00 0.19 C ATOM 82 C CYS A 5 -0.158 -5.977 1.263 1.00 0.26 C ATOM 83 O CYS A 5 0.057 -6.684 0.280 1.00 0.38 O ATOM 84 CB CYS A 5 -0.596 -3.772 0.182 1.00 0.25 C ATOM 85 SG CYS A 5 -2.375 -4.039 0.308 1.00 0.26 S ATOM 0 HA CYS A 5 -0.031 -4.051 2.215 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.391 -2.704 0.252 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.257 -4.098 -0.801 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.812 -4.575 -0.793 1.00 0.26 H new ATOM 90 N THR A 6 -0.682 -6.437 2.380 1.00 0.37 N ATOM 91 CA THR A 6 -1.040 -7.834 2.529 1.00 0.52 C ATOM 92 C THR A 6 -2.542 -7.959 2.759 1.00 0.45 C ATOM 93 O THR A 6 -3.034 -8.970 3.267 1.00 0.57 O ATOM 94 CB THR A 6 -0.244 -8.478 3.688 1.00 0.76 C ATOM 95 OG1 THR A 6 -0.528 -9.881 3.790 1.00 1.70 O ATOM 96 CG2 THR A 6 -0.553 -7.790 5.011 1.00 1.00 C ATOM 0 H THR A 6 -0.870 -5.862 3.201 1.00 0.37 H new ATOM 0 HA THR A 6 -0.784 -8.368 1.614 1.00 0.52 H new ATOM 0 HB THR A 6 0.816 -8.351 3.468 1.00 0.76 H new ATOM 0 HG1 THR A 6 -1.483 -10.034 3.629 1.00 1.70 H new ATOM 0 HG21 THR A 6 0.020 -8.262 5.809 1.00 1.00 H new ATOM 0 HG22 THR A 6 -0.283 -6.736 4.945 1.00 1.00 H new ATOM 0 HG23 THR A 6 -1.618 -7.879 5.227 1.00 1.00 H new ATOM 104 N TRP A 7 -3.260 -6.913 2.369 1.00 0.34 N ATOM 105 CA TRP A 7 -4.702 -6.862 2.523 1.00 0.42 C ATOM 106 C TRP A 7 -5.374 -7.873 1.598 1.00 0.51 C ATOM 107 O TRP A 7 -5.104 -7.894 0.398 1.00 0.54 O ATOM 108 CB TRP A 7 -5.204 -5.445 2.216 1.00 0.47 C ATOM 109 CG TRP A 7 -6.669 -5.253 2.471 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.240 -4.724 3.592 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.750 -5.593 1.593 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.605 -4.704 3.459 1.00 1.02 N ATOM 113 CE2 TRP A 7 -8.942 -5.235 2.244 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.823 -6.166 0.319 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.193 -5.428 1.665 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -9.065 -6.359 -0.252 1.00 1.12 C ATOM 117 CH2 TRP A 7 -10.232 -5.991 0.418 1.00 1.26 C ATOM 0 H TRP A 7 -2.857 -6.080 1.939 1.00 0.34 H new ATOM 0 HA TRP A 7 -4.957 -7.117 3.552 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -4.643 -4.732 2.820 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -4.993 -5.213 1.172 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -6.697 -4.373 4.457 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.263 -4.350 4.154 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.925 -6.452 -0.208 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.099 -5.144 2.180 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -9.134 -6.803 -1.234 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -11.188 -6.154 -0.058 1.00 1.26 H new ATOM 142 N GLY A 9 -6.355 -10.584 -0.801 1.00 0.77 N ATOM 143 CA GLY A 9 -5.536 -11.351 -1.719 1.00 0.83 C ATOM 144 C GLY A 9 -4.584 -10.463 -2.489 1.00 0.70 C ATOM 145 O GLY A 9 -4.092 -10.832 -3.557 1.00 0.78 O ATOM 0 HA2 GLY A 9 -4.969 -12.099 -1.164 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -6.177 -11.890 -2.417 1.00 0.83 H new ATOM 149 N CYS A 10 -4.341 -9.284 -1.944 1.00 0.55 N ATOM 150 CA CYS A 10 -3.448 -8.317 -2.549 1.00 0.44 C ATOM 151 C CYS A 10 -2.053 -8.440 -1.935 1.00 0.48 C ATOM 152 O CYS A 10 -1.916 -8.578 -0.718 1.00 0.94 O ATOM 153 CB CYS A 10 -4.019 -6.915 -2.331 1.00 0.34 C ATOM 154 SG CYS A 10 -3.062 -5.568 -3.060 1.00 0.33 S ATOM 0 H CYS A 10 -4.759 -8.972 -1.068 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.362 -8.505 -3.619 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.029 -6.884 -2.741 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.105 -6.739 -1.259 1.00 0.34 H new ATOM 0 HG CYS A 10 -3.571 -4.428 -2.697 1.00 0.33 H new ATOM 159 N GLY A 11 -1.028 -8.423 -2.780 1.00 0.40 N ATOM 160 CA GLY A 11 0.337 -8.517 -2.302 1.00 0.34 C ATOM 161 C GLY A 11 1.234 -7.495 -2.968 1.00 0.30 C ATOM 162 O GLY A 11 2.319 -7.823 -3.447 1.00 0.43 O ATOM 0 H GLY A 11 -1.120 -8.345 -3.793 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.356 -8.369 -1.222 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.722 -9.519 -2.493 1.00 0.34 H new ATOM 166 N LYS A 12 0.772 -6.254 -3.006 1.00 0.25 N ATOM 167 CA LYS A 12 1.497 -5.181 -3.673 1.00 0.25 C ATOM 168 C LYS A 12 2.626 -4.668 -2.781 1.00 0.19 C ATOM 169 O LYS A 12 2.400 -4.322 -1.621 1.00 0.20 O ATOM 170 CB LYS A 12 0.534 -4.041 -4.013 1.00 0.32 C ATOM 171 CG LYS A 12 0.959 -3.210 -5.212 1.00 0.37 C ATOM 172 CD LYS A 12 0.817 -3.999 -6.505 1.00 0.63 C ATOM 173 CE LYS A 12 1.101 -3.142 -7.730 1.00 0.95 C ATOM 174 NZ LYS A 12 2.488 -2.609 -7.735 1.00 1.57 N1+ ATOM 0 H LYS A 12 -0.108 -5.963 -2.580 1.00 0.25 H new ATOM 0 HA LYS A 12 1.933 -5.568 -4.594 1.00 0.25 H new ATOM 0 HB2 LYS A 12 -0.454 -4.459 -4.205 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.440 -3.387 -3.146 1.00 0.32 H new ATOM 0 HG2 LYS A 12 0.352 -2.306 -5.265 1.00 0.37 H new ATOM 0 HG3 LYS A 12 1.994 -2.892 -5.089 1.00 0.37 H new ATOM 0 HD2 LYS A 12 1.502 -4.847 -6.489 1.00 0.63 H new ATOM 0 HD3 LYS A 12 -0.192 -4.405 -6.573 1.00 0.63 H new ATOM 0 HE2 LYS A 12 0.938 -3.734 -8.631 1.00 0.95 H new ATOM 0 HE3 LYS A 12 0.395 -2.312 -7.762 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 2.668 -2.117 -8.634 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 2.606 -1.942 -6.946 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 3.162 -3.394 -7.629 1.00 1.57 H new ATOM 188 N ARG A 13 3.836 -4.622 -3.318 1.00 0.19 N ATOM 189 CA ARG A 13 5.001 -4.211 -2.541 1.00 0.17 C ATOM 190 C ARG A 13 5.485 -2.822 -2.944 1.00 0.14 C ATOM 191 O ARG A 13 5.394 -2.429 -4.108 1.00 0.22 O ATOM 192 CB ARG A 13 6.123 -5.236 -2.690 1.00 0.25 C ATOM 193 CG ARG A 13 5.855 -6.526 -1.936 1.00 0.35 C ATOM 194 CD ARG A 13 6.900 -7.584 -2.240 1.00 0.46 C ATOM 195 NE ARG A 13 6.815 -8.715 -1.315 1.00 1.40 N ATOM 196 CZ ARG A 13 6.616 -9.978 -1.686 1.00 1.98 C ATOM 197 NH1 ARG A 13 6.429 -10.283 -2.964 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 6.593 -10.935 -0.770 1.00 3.11 N ATOM 0 H ARG A 13 4.039 -4.864 -4.288 1.00 0.19 H new ATOM 0 HA ARG A 13 4.704 -4.162 -1.494 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.262 -5.462 -3.747 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.055 -4.800 -2.332 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.842 -6.325 -0.865 1.00 0.35 H new ATOM 0 HG3 ARG A 13 4.868 -6.904 -2.201 1.00 0.35 H new ATOM 0 HD2 ARG A 13 6.770 -7.940 -3.262 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.894 -7.140 -2.181 1.00 0.46 H new ATOM 0 HE ARG A 13 6.915 -8.522 -0.318 1.00 1.40 H new ATOM 0 HH11 ARG A 13 6.437 -9.547 -3.670 1.00 1.93 H new ATOM 0 HH12 ARG A 13 6.277 -11.253 -3.240 1.00 1.93 H new ATOM 0 HH21 ARG A 13 6.727 -10.702 0.214 1.00 3.11 H new ATOM 0 HH22 ARG A 13 6.441 -11.904 -1.049 1.00 3.11 H new ATOM 212 N PHE A 14 5.990 -2.086 -1.964 1.00 0.13 N ATOM 213 CA PHE A 14 6.435 -0.714 -2.157 1.00 0.15 C ATOM 214 C PHE A 14 7.760 -0.485 -1.442 1.00 0.18 C ATOM 215 O PHE A 14 8.155 -1.266 -0.575 1.00 0.32 O ATOM 216 CB PHE A 14 5.388 0.252 -1.602 1.00 0.20 C ATOM 217 CG PHE A 14 4.023 0.031 -2.171 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.123 -0.796 -1.530 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.639 0.667 -3.337 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.856 -0.983 -2.039 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.376 0.482 -3.855 1.00 0.27 C ATOM 222 CZ PHE A 14 1.513 -0.415 -3.247 1.00 0.29 C ATOM 0 H PHE A 14 6.103 -2.426 -1.009 1.00 0.13 H new ATOM 0 HA PHE A 14 6.568 -0.536 -3.224 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.344 0.147 -0.518 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.700 1.275 -1.810 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.414 -1.301 -0.621 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.336 1.315 -3.847 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.134 -1.573 -1.493 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.061 1.032 -4.729 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.575 -0.668 -3.718 1.00 0.29 H new ATOM 232 N THR A 15 8.443 0.582 -1.813 1.00 0.14 N ATOM 233 CA THR A 15 9.695 0.948 -1.178 1.00 0.17 C ATOM 234 C THR A 15 9.486 2.157 -0.268 1.00 0.17 C ATOM 235 O THR A 15 10.297 2.436 0.617 1.00 0.32 O ATOM 236 CB THR A 15 10.766 1.269 -2.241 1.00 0.27 C ATOM 237 OG1 THR A 15 10.772 0.241 -3.242 1.00 1.05 O ATOM 238 CG2 THR A 15 12.153 1.372 -1.618 1.00 1.06 C ATOM 0 H THR A 15 8.149 1.215 -2.557 1.00 0.14 H new ATOM 0 HA THR A 15 10.040 0.105 -0.579 1.00 0.17 H new ATOM 0 HB THR A 15 10.519 2.231 -2.690 1.00 0.27 H new ATOM 0 HG1 THR A 15 11.451 0.446 -3.918 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.884 1.599 -2.394 1.00 1.06 H new ATOM 0 HG22 THR A 15 12.158 2.166 -0.871 1.00 1.06 H new ATOM 0 HG23 THR A 15 12.410 0.425 -1.143 1.00 1.06 H new ATOM 246 N ARG A 16 8.380 2.863 -0.486 1.00 0.16 N ATOM 247 CA ARG A 16 8.046 4.033 0.311 1.00 0.19 C ATOM 248 C ARG A 16 6.690 3.845 0.993 1.00 0.12 C ATOM 249 O ARG A 16 5.741 3.331 0.394 1.00 0.13 O ATOM 250 CB ARG A 16 8.016 5.279 -0.575 1.00 0.34 C ATOM 251 CG ARG A 16 9.310 5.516 -1.332 1.00 0.50 C ATOM 252 CD ARG A 16 9.228 6.771 -2.180 1.00 0.95 C ATOM 253 NE ARG A 16 10.417 6.959 -3.008 1.00 1.65 N ATOM 254 CZ ARG A 16 10.655 8.057 -3.724 1.00 2.28 C ATOM 255 NH1 ARG A 16 9.807 9.078 -3.676 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 11.747 8.137 -4.474 1.00 3.20 N ATOM 0 H ARG A 16 7.699 2.641 -1.212 1.00 0.16 H new ATOM 0 HA ARG A 16 8.809 4.160 1.079 1.00 0.19 H new ATOM 0 HB2 ARG A 16 7.198 5.187 -1.290 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.802 6.150 0.044 1.00 0.34 H new ATOM 0 HG2 ARG A 16 10.136 5.604 -0.626 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.525 4.657 -1.968 1.00 0.50 H new ATOM 0 HD2 ARG A 16 8.347 6.718 -2.820 1.00 0.95 H new ATOM 0 HD3 ARG A 16 9.099 7.637 -1.531 1.00 0.95 H new ATOM 0 HE ARG A 16 11.105 6.206 -3.040 1.00 1.65 H new ATOM 0 HH11 ARG A 16 8.973 9.022 -3.091 1.00 2.39 H new ATOM 0 HH12 ARG A 16 9.989 9.919 -4.224 1.00 2.39 H new ATOM 0 HH21 ARG A 16 12.404 7.358 -4.502 1.00 3.20 H new ATOM 0 HH22 ARG A 16 11.929 8.978 -5.022 1.00 3.20 H new ATOM 270 N SER A 17 6.611 4.275 2.249 1.00 0.13 N ATOM 271 CA SER A 17 5.425 4.076 3.070 1.00 0.14 C ATOM 272 C SER A 17 4.249 4.911 2.572 1.00 0.13 C ATOM 273 O SER A 17 3.102 4.486 2.675 1.00 0.18 O ATOM 274 CB SER A 17 5.733 4.418 4.532 1.00 0.23 C ATOM 275 OG SER A 17 4.619 4.152 5.368 1.00 1.25 O ATOM 0 H SER A 17 7.366 4.770 2.724 1.00 0.13 H new ATOM 0 HA SER A 17 5.142 3.026 2.996 1.00 0.14 H new ATOM 0 HB2 SER A 17 6.591 3.838 4.871 1.00 0.23 H new ATOM 0 HB3 SER A 17 6.008 5.470 4.612 1.00 0.23 H new ATOM 0 HG SER A 17 4.844 4.378 6.295 1.00 1.25 H new ATOM 281 N ASP A 18 4.526 6.095 2.032 1.00 0.15 N ATOM 282 CA ASP A 18 3.456 6.962 1.535 1.00 0.23 C ATOM 283 C ASP A 18 2.822 6.364 0.284 1.00 0.19 C ATOM 284 O ASP A 18 1.643 6.588 0.007 1.00 0.21 O ATOM 285 CB ASP A 18 3.953 8.389 1.262 1.00 0.38 C ATOM 286 CG ASP A 18 4.876 8.497 0.065 1.00 1.26 C ATOM 287 OD1 ASP A 18 4.382 8.794 -1.039 1.00 1.91 O ATOM 288 OD2 ASP A 18 6.102 8.302 0.228 1.00 2.04 O1- ATOM 0 H ASP A 18 5.467 6.474 1.927 1.00 0.15 H new ATOM 0 HA ASP A 18 2.699 7.027 2.316 1.00 0.23 H new ATOM 0 HB2 ASP A 18 3.093 9.040 1.105 1.00 0.38 H new ATOM 0 HB3 ASP A 18 4.474 8.757 2.145 1.00 0.38 H new ATOM 293 N GLU A 19 3.605 5.586 -0.454 1.00 0.18 N ATOM 294 CA GLU A 19 3.096 4.854 -1.602 1.00 0.20 C ATOM 295 C GLU A 19 2.150 3.757 -1.136 1.00 0.12 C ATOM 296 O GLU A 19 1.066 3.579 -1.694 1.00 0.14 O ATOM 297 CB GLU A 19 4.248 4.259 -2.409 1.00 0.29 C ATOM 298 CG GLU A 19 5.060 5.295 -3.167 1.00 0.49 C ATOM 299 CD GLU A 19 4.325 5.838 -4.376 1.00 1.62 C ATOM 300 OE1 GLU A 19 4.487 5.284 -5.484 1.00 2.45 O ATOM 301 OE2 GLU A 19 3.575 6.822 -4.224 1.00 2.12 O1- ATOM 0 H GLU A 19 4.599 5.447 -0.275 1.00 0.18 H new ATOM 0 HA GLU A 19 2.548 5.542 -2.246 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.909 3.714 -1.735 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.847 3.534 -3.118 1.00 0.29 H new ATOM 0 HG2 GLU A 19 5.309 6.118 -2.497 1.00 0.49 H new ATOM 0 HG3 GLU A 19 6.002 4.850 -3.488 1.00 0.49 H new ATOM 308 N LEU A 20 2.564 3.039 -0.096 1.00 0.11 N ATOM 309 CA LEU A 20 1.723 2.014 0.512 1.00 0.12 C ATOM 310 C LEU A 20 0.443 2.629 1.068 1.00 0.11 C ATOM 311 O LEU A 20 -0.640 2.080 0.890 1.00 0.14 O ATOM 312 CB LEU A 20 2.482 1.283 1.626 1.00 0.15 C ATOM 313 CG LEU A 20 1.636 0.330 2.480 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.021 -0.762 1.620 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.473 -0.282 3.595 1.00 0.22 C ATOM 0 H LEU A 20 3.478 3.149 0.343 1.00 0.11 H new ATOM 0 HA LEU A 20 1.457 1.293 -0.261 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.296 0.715 1.176 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.936 2.026 2.282 1.00 0.15 H new ATOM 0 HG LEU A 20 0.830 0.908 2.932 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.425 -1.426 2.246 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.383 -0.311 0.860 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.813 -1.333 1.136 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.853 -0.954 4.188 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.303 -0.841 3.162 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.863 0.510 4.234 1.00 0.22 H new ATOM 327 N GLN A 21 0.576 3.772 1.732 1.00 0.12 N ATOM 328 CA GLN A 21 -0.576 4.475 2.288 1.00 0.15 C ATOM 329 C GLN A 21 -1.554 4.867 1.184 1.00 0.13 C ATOM 330 O GLN A 21 -2.748 4.580 1.274 1.00 0.14 O ATOM 331 CB GLN A 21 -0.129 5.712 3.070 1.00 0.19 C ATOM 332 CG GLN A 21 0.535 5.388 4.400 1.00 0.24 C ATOM 333 CD GLN A 21 1.054 6.626 5.106 1.00 0.30 C ATOM 334 OE1 GLN A 21 0.331 7.272 5.862 1.00 1.10 O ATOM 335 NE2 GLN A 21 2.316 6.956 4.874 1.00 1.20 N ATOM 0 H GLN A 21 1.471 4.232 1.899 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.086 3.799 2.975 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.566 6.287 2.458 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.995 6.348 3.252 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.181 4.879 5.045 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.361 4.697 4.232 1.00 0.24 H new ATOM 0 HE21 GLN A 21 2.882 6.393 4.239 1.00 1.20 H new ATOM 0 HE22 GLN A 21 2.722 7.773 5.330 1.00 1.20 H new ATOM 344 N ARG A 22 -1.038 5.509 0.139 1.00 0.13 N ATOM 345 CA ARG A 22 -1.848 5.870 -1.019 1.00 0.15 C ATOM 346 C ARG A 22 -2.563 4.642 -1.575 1.00 0.13 C ATOM 347 O ARG A 22 -3.782 4.648 -1.750 1.00 0.17 O ATOM 348 CB ARG A 22 -0.972 6.511 -2.101 1.00 0.24 C ATOM 349 CG ARG A 22 -1.645 6.619 -3.463 1.00 0.88 C ATOM 350 CD ARG A 22 -2.883 7.507 -3.434 1.00 1.15 C ATOM 351 NE ARG A 22 -3.577 7.492 -4.723 1.00 2.03 N ATOM 352 CZ ARG A 22 -4.869 7.777 -4.884 1.00 2.63 C ATOM 353 NH1 ARG A 22 -5.614 8.125 -3.843 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -5.416 7.712 -6.092 1.00 3.55 N ATOM 0 H ARG A 22 -0.060 5.790 0.071 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.599 6.594 -0.703 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.679 7.508 -1.772 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.057 5.928 -2.205 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -0.933 7.017 -4.186 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -1.924 5.623 -3.807 1.00 0.88 H new ATOM 0 HD2 ARG A 22 -3.559 7.166 -2.650 1.00 1.15 H new ATOM 0 HD3 ARG A 22 -2.595 8.528 -3.185 1.00 1.15 H new ATOM 0 HE ARG A 22 -3.036 7.247 -5.552 1.00 2.03 H new ATOM 0 HH11 ARG A 22 -5.199 8.176 -2.913 1.00 2.75 H new ATOM 0 HH12 ARG A 22 -6.602 8.342 -3.973 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -4.848 7.444 -6.895 1.00 3.55 H new ATOM 0 HH22 ARG A 22 -6.405 7.930 -6.217 1.00 3.55 H new ATOM 368 N HIS A 23 -1.796 3.589 -1.824 1.00 0.11 N ATOM 369 CA HIS A 23 -2.341 2.349 -2.349 1.00 0.11 C ATOM 370 C HIS A 23 -3.427 1.786 -1.431 1.00 0.10 C ATOM 371 O HIS A 23 -4.509 1.431 -1.887 1.00 0.11 O ATOM 372 CB HIS A 23 -1.213 1.327 -2.547 1.00 0.15 C ATOM 373 CG HIS A 23 -1.696 -0.071 -2.786 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.804 -0.668 -4.039 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.151 -0.980 -1.894 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.334 -1.895 -3.860 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.549 -2.096 -2.584 1.00 0.16 N ATOM 0 H HIS A 23 -0.788 3.572 -1.669 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.804 2.558 -3.313 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.598 1.638 -3.392 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.571 1.334 -1.666 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.532 -0.253 -4.930 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.194 -0.849 -0.823 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.548 -2.603 -4.647 1.00 0.17 H new ATOM 385 N LYS A 24 -3.140 1.720 -0.140 1.00 0.12 N ATOM 386 CA LYS A 24 -4.055 1.121 0.826 1.00 0.17 C ATOM 387 C LYS A 24 -5.393 1.857 0.845 1.00 0.16 C ATOM 388 O LYS A 24 -6.446 1.264 1.111 1.00 0.20 O ATOM 389 CB LYS A 24 -3.412 1.125 2.217 1.00 0.25 C ATOM 390 CG LYS A 24 -4.192 0.365 3.280 1.00 0.80 C ATOM 391 CD LYS A 24 -4.359 -1.104 2.918 1.00 1.05 C ATOM 392 CE LYS A 24 -4.812 -1.928 4.115 1.00 1.87 C ATOM 393 NZ LYS A 24 -6.063 -1.401 4.720 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.275 2.076 0.267 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.251 0.091 0.529 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.413 0.695 2.142 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.291 2.158 2.543 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -3.677 0.447 4.237 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -5.174 0.822 3.406 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -5.087 -1.200 2.113 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -3.414 -1.496 2.542 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -4.968 -2.961 3.804 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -4.023 -1.937 4.867 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -6.416 -2.074 5.430 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -5.870 -0.487 5.176 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -6.780 -1.273 3.978 1.00 2.20 H new ATOM 407 N ARG A 25 -5.355 3.140 0.513 1.00 0.16 N ATOM 408 CA ARG A 25 -6.552 3.964 0.518 1.00 0.21 C ATOM 409 C ARG A 25 -7.475 3.632 -0.654 1.00 0.14 C ATOM 410 O ARG A 25 -8.589 4.149 -0.738 1.00 0.20 O ATOM 411 CB ARG A 25 -6.169 5.443 0.516 1.00 0.35 C ATOM 412 CG ARG A 25 -5.484 5.862 1.804 1.00 0.48 C ATOM 413 CD ARG A 25 -4.892 7.259 1.715 1.00 0.65 C ATOM 414 NE ARG A 25 -4.111 7.584 2.908 1.00 1.61 N ATOM 415 CZ ARG A 25 -2.899 8.134 2.880 1.00 2.01 C ATOM 416 NH1 ARG A 25 -2.341 8.476 1.722 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -2.245 8.344 4.015 1.00 3.16 N ATOM 0 H ARG A 25 -4.505 3.632 0.236 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.108 3.747 1.430 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.507 5.644 -0.327 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.064 6.048 0.370 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.202 5.826 2.623 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.694 5.149 2.041 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.257 7.331 0.832 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -5.693 7.988 1.593 1.00 0.65 H new ATOM 0 HE ARG A 25 -4.521 7.376 3.819 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -2.842 8.317 0.848 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -1.412 8.897 1.708 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -2.671 8.084 4.905 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -1.316 8.765 3.998 1.00 3.16 H new ATOM 431 N THR A 26 -7.020 2.766 -1.554 1.00 0.12 N ATOM 432 CA THR A 26 -7.875 2.297 -2.634 1.00 0.19 C ATOM 433 C THR A 26 -8.704 1.096 -2.174 1.00 0.21 C ATOM 434 O THR A 26 -9.752 0.797 -2.750 1.00 0.30 O ATOM 435 CB THR A 26 -7.075 1.920 -3.899 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.234 0.787 -3.646 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.226 3.092 -4.373 1.00 0.35 C ATOM 0 H THR A 26 -6.076 2.380 -1.557 1.00 0.12 H new ATOM 0 HA THR A 26 -8.535 3.124 -2.895 1.00 0.19 H new ATOM 0 HB THR A 26 -7.790 1.665 -4.681 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.564 1.021 -2.971 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.672 2.802 -5.266 1.00 0.35 H new ATOM 0 HG22 THR A 26 -6.872 3.938 -4.606 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.526 3.375 -3.587 1.00 0.35 H new ATOM 445 N HIS A 27 -8.228 0.400 -1.137 1.00 0.19 N ATOM 446 CA HIS A 27 -8.999 -0.689 -0.544 1.00 0.26 C ATOM 447 C HIS A 27 -10.035 -0.122 0.414 1.00 0.32 C ATOM 448 O HIS A 27 -11.140 -0.653 0.542 1.00 0.43 O ATOM 449 CB HIS A 27 -8.116 -1.673 0.231 1.00 0.26 C ATOM 450 CG HIS A 27 -7.122 -2.438 -0.588 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.451 -3.392 -1.549 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.770 -2.415 -0.534 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.301 -3.908 -2.026 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.287 -3.336 -1.433 1.00 0.22 N ATOM 0 H HIS A 27 -7.323 0.571 -0.698 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.475 -1.225 -1.365 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.577 -1.120 1.000 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.762 -2.386 0.744 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.393 -3.653 -1.839 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.173 -1.782 0.106 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.229 -4.676 -2.782 1.00 0.25 H new