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 -133:sc= 0.86 USER MOD Set 1.2: A 10 CYS SG : rot -169:sc= 0.503 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.84 K(o=0.63,f=0.039) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.11 K(o=0.63,f=-0.15) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= -0.0539 (180deg=-0.294) 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 X(o=0,f=-0.37) USER MOD Single : A 24 LYS NZ :NH3+ -167:sc= -0.0083 (180deg=-0.154) USER MOD Single : A 26 THR OG1 : rot -72:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 1.623 -4.329 1.027 1.00 0.16 N ATOM 81 CA CYS A 5 0.222 -4.328 1.409 1.00 0.19 C ATOM 82 C CYS A 5 -0.215 -5.725 1.825 1.00 0.26 C ATOM 83 O CYS A 5 0.135 -6.716 1.177 1.00 0.38 O ATOM 84 CB CYS A 5 -0.647 -3.815 0.263 1.00 0.25 C ATOM 85 SG CYS A 5 -2.416 -4.028 0.538 1.00 0.26 S ATOM 0 HA CYS A 5 0.097 -3.658 2.260 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.438 -2.757 0.107 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.366 -4.334 -0.654 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.962 -4.539 -0.525 1.00 0.26 H new ATOM 90 N THR A 6 -0.973 -5.795 2.908 1.00 0.37 N ATOM 91 CA THR A 6 -1.403 -7.066 3.459 1.00 0.52 C ATOM 92 C THR A 6 -2.920 -7.110 3.622 1.00 0.45 C ATOM 93 O THR A 6 -3.449 -7.912 4.399 1.00 0.57 O ATOM 94 CB THR A 6 -0.729 -7.322 4.822 1.00 0.76 C ATOM 95 OG1 THR A 6 -0.943 -6.199 5.690 1.00 1.70 O ATOM 96 CG2 THR A 6 0.763 -7.558 4.656 1.00 1.00 C ATOM 0 H THR A 6 -1.304 -4.980 3.424 1.00 0.37 H new ATOM 0 HA THR A 6 -1.105 -7.847 2.759 1.00 0.52 H new ATOM 0 HB THR A 6 -1.175 -8.215 5.260 1.00 0.76 H new ATOM 0 HG1 THR A 6 -0.514 -6.368 6.555 1.00 1.70 H new ATOM 0 HG21 THR A 6 1.214 -7.736 5.632 1.00 1.00 H new ATOM 0 HG22 THR A 6 0.925 -8.426 4.018 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.221 -6.681 4.199 1.00 1.00 H new ATOM 104 N TRP A 7 -3.613 -6.246 2.891 1.00 0.34 N ATOM 105 CA TRP A 7 -5.063 -6.164 2.977 1.00 0.42 C ATOM 106 C TRP A 7 -5.704 -7.311 2.206 1.00 0.51 C ATOM 107 O TRP A 7 -5.380 -7.536 1.041 1.00 0.54 O ATOM 108 CB TRP A 7 -5.553 -4.822 2.422 1.00 0.47 C ATOM 109 CG TRP A 7 -7.003 -4.545 2.709 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.501 -3.796 3.734 1.00 0.82 C ATOM 111 CD2 TRP A 7 -8.140 -5.015 1.968 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.872 -3.766 3.675 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.288 -4.508 2.603 1.00 1.02 C ATOM 114 CE3 TRP A 7 -8.298 -5.813 0.831 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.574 -4.773 2.141 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -9.575 -6.075 0.375 1.00 1.12 C ATOM 117 CH2 TRP A 7 -10.697 -5.557 1.027 1.00 1.26 C ATOM 0 H TRP A 7 -3.192 -5.592 2.231 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.353 -6.239 4.025 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -4.948 -4.020 2.846 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.395 -4.805 1.344 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -6.903 -3.299 4.483 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.482 -3.271 4.325 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -7.437 -6.217 0.319 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.443 -4.374 2.644 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -9.709 -6.692 -0.502 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -11.682 -5.780 0.643 1.00 1.26 H new ATOM 142 N GLY A 9 -6.458 -10.315 0.277 1.00 0.77 N ATOM 143 CA GLY A 9 -5.549 -11.194 -0.430 1.00 0.83 C ATOM 144 C GLY A 9 -4.631 -10.412 -1.342 1.00 0.70 C ATOM 145 O GLY A 9 -3.936 -10.978 -2.183 1.00 0.78 O ATOM 0 HA2 GLY A 9 -4.956 -11.762 0.287 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -6.119 -11.916 -1.015 1.00 0.83 H new ATOM 149 N CYS A 10 -4.639 -9.101 -1.163 1.00 0.55 N ATOM 150 CA CYS A 10 -3.836 -8.199 -1.963 1.00 0.44 C ATOM 151 C CYS A 10 -2.376 -8.257 -1.510 1.00 0.48 C ATOM 152 O CYS A 10 -2.093 -8.345 -0.314 1.00 0.94 O ATOM 153 CB CYS A 10 -4.404 -6.785 -1.826 1.00 0.34 C ATOM 154 SG CYS A 10 -3.516 -5.500 -2.725 1.00 0.33 S ATOM 0 H CYS A 10 -5.206 -8.634 -0.455 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.868 -8.494 -3.012 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.439 -6.794 -2.168 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.420 -6.520 -0.769 1.00 0.34 H new ATOM 0 HG CYS A 10 -3.945 -4.332 -2.349 1.00 0.33 H new ATOM 159 N GLY A 11 -1.453 -8.220 -2.462 1.00 0.40 N ATOM 160 CA GLY A 11 -0.051 -8.359 -2.137 1.00 0.34 C ATOM 161 C GLY A 11 0.840 -7.573 -3.073 1.00 0.30 C ATOM 162 O GLY A 11 1.532 -8.148 -3.913 1.00 0.43 O ATOM 0 H GLY A 11 -1.653 -8.096 -3.455 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.117 -8.024 -1.114 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.225 -9.413 -2.176 1.00 0.34 H new ATOM 166 N LYS A 12 0.805 -6.257 -2.945 1.00 0.25 N ATOM 167 CA LYS A 12 1.660 -5.389 -3.736 1.00 0.25 C ATOM 168 C LYS A 12 2.733 -4.769 -2.843 1.00 0.19 C ATOM 169 O LYS A 12 2.447 -4.350 -1.719 1.00 0.20 O ATOM 170 CB LYS A 12 0.818 -4.306 -4.419 1.00 0.32 C ATOM 171 CG LYS A 12 1.605 -3.429 -5.382 1.00 0.37 C ATOM 172 CD LYS A 12 0.690 -2.535 -6.210 1.00 0.63 C ATOM 173 CE LYS A 12 -0.178 -3.340 -7.169 1.00 0.95 C ATOM 174 NZ LYS A 12 0.633 -4.116 -8.145 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.190 -5.765 -2.297 1.00 0.25 H new ATOM 0 HA LYS A 12 2.154 -5.974 -4.512 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.002 -4.783 -4.962 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.366 -3.674 -3.654 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.306 -2.811 -4.821 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.196 -4.059 -6.047 1.00 0.37 H new ATOM 0 HD2 LYS A 12 0.052 -1.953 -5.545 1.00 0.63 H new ATOM 0 HD3 LYS A 12 1.292 -1.824 -6.776 1.00 0.63 H new ATOM 0 HE2 LYS A 12 -0.809 -4.023 -6.599 1.00 0.95 H new ATOM 0 HE3 LYS A 12 -0.843 -2.665 -7.707 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 0.024 -4.439 -8.923 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 1.390 -3.512 -8.525 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 1.054 -4.940 -7.670 1.00 1.57 H new ATOM 188 N ARG A 13 3.965 -4.734 -3.336 1.00 0.19 N ATOM 189 CA ARG A 13 5.093 -4.246 -2.550 1.00 0.17 C ATOM 190 C ARG A 13 5.509 -2.843 -2.971 1.00 0.14 C ATOM 191 O ARG A 13 5.377 -2.464 -4.135 1.00 0.22 O ATOM 192 CB ARG A 13 6.283 -5.197 -2.671 1.00 0.25 C ATOM 193 CG ARG A 13 6.032 -6.557 -2.047 1.00 0.35 C ATOM 194 CD ARG A 13 7.234 -7.474 -2.196 1.00 0.46 C ATOM 195 NE ARG A 13 8.423 -6.938 -1.535 1.00 1.40 N ATOM 196 CZ ARG A 13 9.276 -7.672 -0.818 1.00 1.98 C ATOM 197 NH1 ARG A 13 9.067 -8.975 -0.658 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 10.341 -7.100 -0.266 1.00 3.11 N ATOM 0 H ARG A 13 4.209 -5.038 -4.278 1.00 0.19 H new ATOM 0 HA ARG A 13 4.769 -4.205 -1.510 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.528 -5.328 -3.725 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.152 -4.742 -2.196 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.797 -6.434 -0.990 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.162 -7.018 -2.516 1.00 0.35 H new ATOM 0 HD2 ARG A 13 6.997 -8.452 -1.777 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.445 -7.624 -3.255 1.00 0.46 H new ATOM 0 HE ARG A 13 8.612 -5.940 -1.628 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.252 -9.417 -1.084 1.00 1.93 H new ATOM 0 HH12 ARG A 13 9.721 -9.533 -0.109 1.00 1.93 H new ATOM 0 HH21 ARG A 13 10.506 -6.101 -0.391 1.00 3.11 H new ATOM 0 HH22 ARG A 13 10.994 -7.660 0.282 1.00 3.11 H new ATOM 212 N PHE A 14 6.010 -2.079 -2.006 1.00 0.13 N ATOM 213 CA PHE A 14 6.427 -0.704 -2.234 1.00 0.15 C ATOM 214 C PHE A 14 7.732 -0.420 -1.500 1.00 0.18 C ATOM 215 O PHE A 14 8.126 -1.163 -0.594 1.00 0.32 O ATOM 216 CB PHE A 14 5.350 0.261 -1.737 1.00 0.20 C ATOM 217 CG PHE A 14 4.001 0.000 -2.334 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.096 -0.818 -1.687 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.634 0.590 -3.533 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.844 -1.044 -2.220 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.385 0.367 -4.073 1.00 0.27 C ATOM 222 CZ PHE A 14 1.522 -0.513 -3.460 1.00 0.29 C ATOM 0 H PHE A 14 6.138 -2.397 -1.045 1.00 0.13 H new ATOM 0 HA PHE A 14 6.577 -0.562 -3.304 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.280 0.189 -0.652 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.651 1.282 -1.970 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.371 -1.286 -0.753 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.333 1.231 -4.050 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.119 -1.631 -1.675 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.085 0.881 -4.974 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.597 -0.789 -3.943 1.00 0.29 H new ATOM 232 N THR A 15 8.394 0.660 -1.885 1.00 0.14 N ATOM 233 CA THR A 15 9.628 1.069 -1.238 1.00 0.17 C ATOM 234 C THR A 15 9.410 2.339 -0.425 1.00 0.17 C ATOM 235 O THR A 15 10.348 2.903 0.140 1.00 0.32 O ATOM 236 CB THR A 15 10.745 1.302 -2.272 1.00 0.27 C ATOM 237 OG1 THR A 15 10.249 2.100 -3.355 1.00 1.05 O ATOM 238 CG2 THR A 15 11.275 -0.019 -2.808 1.00 1.06 C ATOM 0 H THR A 15 8.095 1.270 -2.645 1.00 0.14 H new ATOM 0 HA THR A 15 9.934 0.264 -0.570 1.00 0.17 H new ATOM 0 HB THR A 15 11.563 1.826 -1.778 1.00 0.27 H new ATOM 0 HG1 THR A 15 10.965 2.246 -4.008 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.063 0.174 -3.536 1.00 1.06 H new ATOM 0 HG22 THR A 15 11.678 -0.610 -1.986 1.00 1.06 H new ATOM 0 HG23 THR A 15 10.465 -0.569 -3.287 1.00 1.06 H new ATOM 246 N ARG A 16 8.160 2.788 -0.377 1.00 0.16 N ATOM 247 CA ARG A 16 7.801 3.979 0.375 1.00 0.19 C ATOM 248 C ARG A 16 6.533 3.728 1.179 1.00 0.12 C ATOM 249 O ARG A 16 5.569 3.140 0.672 1.00 0.13 O ATOM 250 CB ARG A 16 7.558 5.159 -0.566 1.00 0.34 C ATOM 251 CG ARG A 16 8.733 5.511 -1.458 1.00 0.50 C ATOM 252 CD ARG A 16 8.394 6.683 -2.363 1.00 0.95 C ATOM 253 NE ARG A 16 9.466 7.008 -3.298 1.00 1.65 N ATOM 254 CZ ARG A 16 9.378 7.970 -4.217 1.00 2.28 C ATOM 255 NH1 ARG A 16 8.282 8.718 -4.291 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 10.385 8.195 -5.051 1.00 3.20 N ATOM 0 H ARG A 16 7.377 2.340 -0.854 1.00 0.16 H new ATOM 0 HA ARG A 16 8.627 4.215 1.046 1.00 0.19 H new ATOM 0 HB2 ARG A 16 6.697 4.933 -1.195 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.297 6.034 0.030 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.599 5.759 -0.844 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.007 4.647 -2.063 1.00 0.50 H new ATOM 0 HD2 ARG A 16 7.488 6.453 -2.923 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.176 7.558 -1.750 1.00 0.95 H new ATOM 0 HE ARG A 16 10.331 6.469 -3.246 1.00 1.65 H new ATOM 0 HH11 ARG A 16 7.509 8.556 -3.645 1.00 2.39 H new ATOM 0 HH12 ARG A 16 8.214 9.454 -4.994 1.00 2.39 H new ATOM 0 HH21 ARG A 16 11.232 7.631 -4.991 1.00 3.20 H new ATOM 0 HH22 ARG A 16 10.312 8.932 -5.752 1.00 3.20 H new ATOM 270 N SER A 17 6.537 4.185 2.424 1.00 0.13 N ATOM 271 CA SER A 17 5.380 4.067 3.294 1.00 0.14 C ATOM 272 C SER A 17 4.228 4.886 2.728 1.00 0.13 C ATOM 273 O SER A 17 3.076 4.469 2.778 1.00 0.18 O ATOM 274 CB SER A 17 5.741 4.543 4.707 1.00 0.23 C ATOM 275 OG SER A 17 4.695 4.290 5.630 1.00 1.25 O ATOM 0 H SER A 17 7.339 4.645 2.855 1.00 0.13 H new ATOM 0 HA SER A 17 5.071 3.023 3.350 1.00 0.14 H new ATOM 0 HB2 SER A 17 6.649 4.040 5.039 1.00 0.23 H new ATOM 0 HB3 SER A 17 5.958 5.611 4.687 1.00 0.23 H new ATOM 0 HG SER A 17 4.960 4.605 6.519 1.00 1.25 H new ATOM 281 N ASP A 18 4.561 6.044 2.163 1.00 0.15 N ATOM 282 CA ASP A 18 3.571 6.911 1.528 1.00 0.23 C ATOM 283 C ASP A 18 2.934 6.224 0.326 1.00 0.19 C ATOM 284 O ASP A 18 1.737 6.362 0.084 1.00 0.21 O ATOM 285 CB ASP A 18 4.216 8.233 1.103 1.00 0.38 C ATOM 286 CG ASP A 18 3.308 9.081 0.234 1.00 1.26 C ATOM 287 OD1 ASP A 18 3.518 9.124 -0.999 1.00 1.91 O ATOM 288 OD2 ASP A 18 2.369 9.699 0.778 1.00 2.04 O1- ATOM 0 H ASP A 18 5.514 6.405 2.132 1.00 0.15 H new ATOM 0 HA ASP A 18 2.787 7.119 2.256 1.00 0.23 H new ATOM 0 HB2 ASP A 18 4.491 8.799 1.993 1.00 0.38 H new ATOM 0 HB3 ASP A 18 5.138 8.024 0.560 1.00 0.38 H new ATOM 293 N GLU A 19 3.738 5.470 -0.416 1.00 0.18 N ATOM 294 CA GLU A 19 3.233 4.711 -1.550 1.00 0.20 C ATOM 295 C GLU A 19 2.262 3.641 -1.083 1.00 0.12 C ATOM 296 O GLU A 19 1.199 3.455 -1.678 1.00 0.14 O ATOM 297 CB GLU A 19 4.380 4.069 -2.328 1.00 0.29 C ATOM 298 CG GLU A 19 5.170 5.055 -3.165 1.00 0.49 C ATOM 299 CD GLU A 19 4.321 5.715 -4.225 1.00 1.62 C ATOM 300 OE1 GLU A 19 3.716 4.993 -5.042 1.00 2.45 O ATOM 301 OE2 GLU A 19 4.264 6.961 -4.253 1.00 2.12 O1- ATOM 0 H GLU A 19 4.740 5.369 -0.252 1.00 0.18 H new ATOM 0 HA GLU A 19 2.708 5.401 -2.211 1.00 0.20 H new ATOM 0 HB2 GLU A 19 5.054 3.578 -1.626 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.977 3.293 -2.979 1.00 0.29 H new ATOM 0 HG2 GLU A 19 5.596 5.820 -2.516 1.00 0.49 H new ATOM 0 HG3 GLU A 19 6.004 4.539 -3.640 1.00 0.49 H new ATOM 308 N LEU A 20 2.635 2.948 -0.015 1.00 0.11 N ATOM 309 CA LEU A 20 1.779 1.926 0.570 1.00 0.12 C ATOM 310 C LEU A 20 0.470 2.534 1.069 1.00 0.11 C ATOM 311 O LEU A 20 -0.605 1.994 0.819 1.00 0.14 O ATOM 312 CB LEU A 20 2.507 1.212 1.714 1.00 0.15 C ATOM 313 CG LEU A 20 1.649 0.249 2.540 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.023 -0.811 1.650 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.483 -0.397 3.635 1.00 0.22 C ATOM 0 H LEU A 20 3.526 3.076 0.464 1.00 0.11 H new ATOM 0 HA LEU A 20 1.542 1.195 -0.203 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.347 0.657 1.297 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.924 1.965 2.383 1.00 0.15 H new ATOM 0 HG LEU A 20 0.846 0.819 3.007 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.418 -1.485 2.257 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.392 -0.331 0.901 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.809 -1.379 1.152 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.859 -1.079 4.213 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.307 -0.952 3.186 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.882 0.376 4.292 1.00 0.22 H new ATOM 327 N GLN A 21 0.568 3.666 1.759 1.00 0.12 N ATOM 328 CA GLN A 21 -0.612 4.345 2.284 1.00 0.15 C ATOM 329 C GLN A 21 -1.532 4.781 1.148 1.00 0.13 C ATOM 330 O GLN A 21 -2.748 4.558 1.195 1.00 0.14 O ATOM 331 CB GLN A 21 -0.206 5.558 3.125 1.00 0.19 C ATOM 332 CG GLN A 21 0.575 5.207 4.382 1.00 0.24 C ATOM 333 CD GLN A 21 1.046 6.434 5.134 1.00 0.30 C ATOM 334 OE1 GLN A 21 2.128 6.963 4.870 1.00 1.10 O ATOM 335 NE2 GLN A 21 0.243 6.895 6.078 1.00 1.20 N ATOM 0 H GLN A 21 1.451 4.132 1.968 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.151 3.643 2.920 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.396 6.228 2.511 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -1.104 6.107 3.409 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.051 4.601 5.037 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.437 4.597 4.112 1.00 0.24 H new ATOM 0 HE21 GLN A 21 -0.644 6.428 6.266 1.00 1.20 H new ATOM 0 HE22 GLN A 21 0.511 7.717 6.619 1.00 1.20 H new ATOM 344 N ARG A 22 -0.940 5.393 0.128 1.00 0.13 N ATOM 345 CA ARG A 22 -1.682 5.835 -1.046 1.00 0.15 C ATOM 346 C ARG A 22 -2.414 4.659 -1.677 1.00 0.13 C ATOM 347 O ARG A 22 -3.621 4.723 -1.919 1.00 0.17 O ATOM 348 CB ARG A 22 -0.733 6.469 -2.064 1.00 0.24 C ATOM 349 CG ARG A 22 -1.438 7.058 -3.273 1.00 0.88 C ATOM 350 CD ARG A 22 -0.445 7.702 -4.228 1.00 1.15 C ATOM 351 NE ARG A 22 -1.112 8.455 -5.284 1.00 2.03 N ATOM 352 CZ ARG A 22 -0.569 9.500 -5.908 1.00 2.63 C ATOM 353 NH1 ARG A 22 0.665 9.892 -5.612 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -1.257 10.150 -6.836 1.00 3.55 N ATOM 0 H ARG A 22 0.059 5.595 0.092 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.414 6.581 -0.736 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.158 7.254 -1.572 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.021 5.716 -2.401 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -1.991 6.275 -3.792 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -2.167 7.800 -2.947 1.00 0.88 H new ATOM 0 HD2 ARG A 22 0.215 8.366 -3.671 1.00 1.15 H new ATOM 0 HD3 ARG A 22 0.182 6.930 -4.674 1.00 1.15 H new ATOM 0 HE ARG A 22 -2.050 8.165 -5.561 1.00 2.03 H new ATOM 0 HH11 ARG A 22 1.203 9.392 -4.904 1.00 2.75 H new ATOM 0 HH12 ARG A 22 1.075 10.693 -6.093 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -2.203 9.851 -7.073 1.00 3.55 H new ATOM 0 HH22 ARG A 22 -0.841 10.950 -7.313 1.00 3.55 H new ATOM 368 N HIS A 23 -1.679 3.577 -1.914 1.00 0.11 N ATOM 369 CA HIS A 23 -2.256 2.359 -2.456 1.00 0.11 C ATOM 370 C HIS A 23 -3.416 1.884 -1.586 1.00 0.10 C ATOM 371 O HIS A 23 -4.512 1.616 -2.084 1.00 0.11 O ATOM 372 CB HIS A 23 -1.179 1.267 -2.557 1.00 0.15 C ATOM 373 CG HIS A 23 -1.727 -0.125 -2.699 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.849 -0.807 -3.904 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.232 -0.949 -1.748 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.430 -1.995 -3.645 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.668 -2.095 -2.361 1.00 0.16 N ATOM 0 H HIS A 23 -0.676 3.523 -1.737 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.640 2.568 -3.455 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.538 1.482 -3.412 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.550 1.309 -1.668 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.552 -0.469 -4.819 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.282 -0.739 -0.690 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.663 -2.749 -4.383 1.00 0.17 H new ATOM 385 N LYS A 24 -3.170 1.809 -0.284 1.00 0.12 N ATOM 386 CA LYS A 24 -4.139 1.271 0.653 1.00 0.17 C ATOM 387 C LYS A 24 -5.399 2.129 0.704 1.00 0.16 C ATOM 388 O LYS A 24 -6.445 1.668 1.158 1.00 0.20 O ATOM 389 CB LYS A 24 -3.515 1.137 2.043 1.00 0.25 C ATOM 390 CG LYS A 24 -4.394 0.399 3.037 1.00 0.80 C ATOM 391 CD LYS A 24 -3.618 0.011 4.284 1.00 1.05 C ATOM 392 CE LYS A 24 -4.521 -0.620 5.337 1.00 1.87 C ATOM 393 NZ LYS A 24 -5.496 0.357 5.892 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.298 2.118 0.147 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.431 0.280 0.305 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.563 0.614 1.955 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.298 2.132 2.432 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -5.240 1.029 3.314 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -4.803 -0.496 2.568 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -2.826 -0.689 4.017 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -3.135 0.894 4.701 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -5.059 -1.460 4.897 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -3.910 -1.022 6.145 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -5.937 -0.039 6.747 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -5.003 1.240 6.135 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -6.231 0.554 5.183 1.00 2.20 H new ATOM 407 N ARG A 25 -5.312 3.364 0.211 1.00 0.16 N ATOM 408 CA ARG A 25 -6.488 4.227 0.132 1.00 0.21 C ATOM 409 C ARG A 25 -7.564 3.616 -0.768 1.00 0.14 C ATOM 410 O ARG A 25 -8.732 3.992 -0.686 1.00 0.20 O ATOM 411 CB ARG A 25 -6.122 5.623 -0.374 1.00 0.35 C ATOM 412 CG ARG A 25 -5.287 6.425 0.604 1.00 0.48 C ATOM 413 CD ARG A 25 -5.108 7.866 0.144 1.00 0.65 C ATOM 414 NE ARG A 25 -4.296 8.641 1.081 1.00 1.61 N ATOM 415 CZ ARG A 25 -4.363 9.967 1.212 1.00 2.01 C ATOM 416 NH1 ARG A 25 -5.206 10.674 0.468 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -3.578 10.584 2.085 1.00 3.16 N ATOM 0 H ARG A 25 -4.450 3.785 -0.136 1.00 0.16 H new ATOM 0 HA ARG A 25 -6.886 4.317 1.143 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.576 5.528 -1.312 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.038 6.172 -0.592 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -5.763 6.413 1.584 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.310 5.956 0.718 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.638 7.877 -0.839 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -6.085 8.336 0.035 1.00 0.65 H new ATOM 0 HE ARG A 25 -3.636 8.136 1.672 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -5.807 10.203 -0.208 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -5.252 11.688 0.573 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -2.925 10.045 2.654 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -3.627 11.598 2.187 1.00 3.16 H new ATOM 431 N THR A 26 -7.177 2.677 -1.625 1.00 0.12 N ATOM 432 CA THR A 26 -8.145 1.985 -2.465 1.00 0.19 C ATOM 433 C THR A 26 -8.972 1.011 -1.632 1.00 0.21 C ATOM 434 O THR A 26 -10.151 0.780 -1.904 1.00 0.30 O ATOM 435 CB THR A 26 -7.465 1.223 -3.620 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.523 0.272 -3.105 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.760 2.186 -4.562 1.00 0.35 C ATOM 0 H THR A 26 -6.210 2.381 -1.755 1.00 0.12 H new ATOM 0 HA THR A 26 -8.796 2.745 -2.897 1.00 0.19 H new ATOM 0 HB THR A 26 -8.239 0.694 -4.176 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.744 0.745 -2.746 1.00 0.26 H new ATOM 0 HG21 THR A 26 -6.288 1.626 -5.369 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.486 2.882 -4.981 1.00 0.35 H new ATOM 0 HG23 THR A 26 -6.000 2.741 -4.013 1.00 0.35 H new ATOM 445 N HIS A 27 -8.348 0.455 -0.600 1.00 0.19 N ATOM 446 CA HIS A 27 -9.029 -0.461 0.298 1.00 0.26 C ATOM 447 C HIS A 27 -9.776 0.331 1.358 1.00 0.32 C ATOM 448 O HIS A 27 -10.991 0.213 1.511 1.00 0.43 O ATOM 449 CB HIS A 27 -8.029 -1.396 0.983 1.00 0.26 C ATOM 450 CG HIS A 27 -7.138 -2.167 0.057 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.587 -3.015 -0.951 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.785 -2.239 0.034 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.504 -3.570 -1.532 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.419 -3.119 -0.961 1.00 0.22 N ATOM 0 H HIS A 27 -7.370 0.625 -0.367 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.728 -1.061 -0.286 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.405 -0.806 1.654 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.582 -2.103 1.602 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.560 -3.186 -1.205 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.111 -1.700 0.683 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.530 -4.280 -2.346 1.00 0.25 H new