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 -130:sc= -0.601 USER MOD Set 1.2: A 10 CYS SG : rot 154:sc= 0.519 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.63 K(o=-1.7,f=-2.7) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0368 K(o=-1.7,f=-3.1) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 12 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0824) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00571 USER MOD Single : A 21 GLN : amide:sc= -0.57 K(o=-0.57,f=-1.6) USER MOD Single : A 24 LYS NZ :NH3+ 158:sc= -0.0971 (180deg=-0.519) USER MOD Single : A 26 THR OG1 : rot -83:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -2.907 -3.903 -1.120 1.00 0.10 N ATOM 81 CA CYS A 5 -1.515 -4.007 -1.494 1.00 0.12 C ATOM 82 C CYS A 5 -1.178 -5.432 -1.903 1.00 0.17 C ATOM 83 O CYS A 5 -1.023 -6.317 -1.054 1.00 0.19 O ATOM 84 CB CYS A 5 -0.629 -3.573 -0.336 1.00 0.12 C ATOM 85 SG CYS A 5 1.128 -3.776 -0.663 1.00 0.17 S ATOM 0 HA CYS A 5 -1.335 -3.350 -2.345 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.830 -2.526 -0.108 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.895 -4.149 0.550 1.00 0.12 H new ATOM 0 HG CYS A 5 1.685 -4.403 0.331 1.00 0.17 H new ATOM 90 N THR A 6 -1.054 -5.648 -3.202 1.00 0.27 N ATOM 91 CA THR A 6 -0.749 -6.962 -3.735 1.00 0.35 C ATOM 92 C THR A 6 0.759 -7.172 -3.867 1.00 0.37 C ATOM 93 O THR A 6 1.234 -7.763 -4.838 1.00 0.47 O ATOM 94 CB THR A 6 -1.427 -7.165 -5.103 1.00 0.47 C ATOM 95 OG1 THR A 6 -1.181 -6.030 -5.946 1.00 0.91 O ATOM 96 CG2 THR A 6 -2.927 -7.366 -4.943 1.00 1.03 C ATOM 0 H THR A 6 -1.161 -4.922 -3.911 1.00 0.27 H new ATOM 0 HA THR A 6 -1.138 -7.699 -3.032 1.00 0.35 H new ATOM 0 HB THR A 6 -1.004 -8.059 -5.562 1.00 0.47 H new ATOM 0 HG1 THR A 6 -1.614 -6.168 -6.814 1.00 0.91 H new ATOM 0 HG21 THR A 6 -3.382 -7.507 -5.923 1.00 1.03 H new ATOM 0 HG22 THR A 6 -3.113 -8.246 -4.327 1.00 1.03 H new ATOM 0 HG23 THR A 6 -3.363 -6.489 -4.464 1.00 1.03 H new ATOM 104 N TRP A 7 1.510 -6.673 -2.892 1.00 0.31 N ATOM 105 CA TRP A 7 2.943 -6.901 -2.840 1.00 0.37 C ATOM 106 C TRP A 7 3.208 -8.333 -2.399 1.00 0.40 C ATOM 107 O TRP A 7 2.334 -8.964 -1.804 1.00 0.54 O ATOM 108 CB TRP A 7 3.602 -5.918 -1.869 1.00 0.39 C ATOM 109 CG TRP A 7 5.100 -5.927 -1.917 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.945 -6.681 -1.154 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.928 -5.138 -2.771 1.00 0.51 C ATOM 112 NE1 TRP A 7 7.249 -6.407 -1.484 1.00 0.66 N ATOM 113 CE2 TRP A 7 7.265 -5.462 -2.475 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.669 -4.187 -3.759 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.337 -4.867 -3.132 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.734 -3.597 -4.411 1.00 0.61 C ATOM 117 CH2 TRP A 7 8.053 -3.938 -4.094 1.00 0.67 C ATOM 0 H TRP A 7 1.146 -6.107 -2.126 1.00 0.31 H new ATOM 0 HA TRP A 7 3.369 -6.743 -3.831 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.247 -4.911 -2.091 1.00 0.39 H new ATOM 0 HB3 TRP A 7 3.280 -6.154 -0.855 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.633 -7.389 -0.401 1.00 0.60 H new ATOM 0 HE1 TRP A 7 8.071 -6.837 -1.060 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.654 -3.917 -4.009 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.357 -5.129 -2.891 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.545 -2.860 -5.178 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.864 -3.457 -4.620 1.00 0.67 H new ATOM 141 N GLY A 9 3.375 -11.153 -0.648 1.00 0.71 N ATOM 142 CA GLY A 9 3.004 -11.592 0.682 1.00 0.81 C ATOM 143 C GLY A 9 2.705 -10.450 1.635 1.00 0.65 C ATOM 144 O GLY A 9 3.173 -10.452 2.774 1.00 0.80 O ATOM 0 HA2 GLY A 9 2.127 -12.235 0.612 1.00 0.81 H new ATOM 0 HA3 GLY A 9 3.811 -12.197 1.095 1.00 0.81 H new ATOM 148 N CYS A 10 1.940 -9.470 1.180 1.00 0.45 N ATOM 149 CA CYS A 10 1.550 -8.368 2.039 1.00 0.31 C ATOM 150 C CYS A 10 0.047 -8.401 2.298 1.00 0.19 C ATOM 151 O CYS A 10 -0.385 -8.748 3.399 1.00 0.27 O ATOM 152 CB CYS A 10 1.956 -7.042 1.417 1.00 0.28 C ATOM 153 SG CYS A 10 1.772 -5.621 2.516 1.00 0.24 S ATOM 0 H CYS A 10 1.580 -9.417 0.227 1.00 0.45 H new ATOM 0 HA CYS A 10 2.066 -8.473 2.994 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.996 -7.107 1.097 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.357 -6.875 0.522 1.00 0.28 H new ATOM 0 HG CYS A 10 2.604 -4.687 2.161 1.00 0.24 H new ATOM 158 N GLY A 11 -0.745 -8.037 1.294 1.00 0.15 N ATOM 159 CA GLY A 11 -2.188 -8.130 1.412 1.00 0.16 C ATOM 160 C GLY A 11 -2.773 -7.202 2.461 1.00 0.15 C ATOM 161 O GLY A 11 -3.726 -7.562 3.152 1.00 0.28 O ATOM 0 H GLY A 11 -0.412 -7.679 0.399 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.639 -7.903 0.446 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.459 -9.157 1.656 1.00 0.16 H new ATOM 165 N LYS A 12 -2.200 -6.015 2.593 1.00 0.11 N ATOM 166 CA LYS A 12 -2.739 -5.014 3.502 1.00 0.15 C ATOM 167 C LYS A 12 -3.745 -4.140 2.759 1.00 0.12 C ATOM 168 O LYS A 12 -3.493 -3.721 1.629 1.00 0.17 O ATOM 169 CB LYS A 12 -1.610 -4.171 4.101 1.00 0.24 C ATOM 170 CG LYS A 12 -2.058 -3.303 5.258 1.00 0.75 C ATOM 171 CD LYS A 12 -0.877 -2.690 5.985 1.00 1.23 C ATOM 172 CE LYS A 12 -1.327 -1.776 7.113 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.049 -2.515 8.185 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.366 -5.722 2.085 1.00 0.11 H new ATOM 0 HA LYS A 12 -3.251 -5.512 4.325 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.813 -4.833 4.440 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.188 -3.536 3.322 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -2.710 -2.511 4.889 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.646 -3.900 5.955 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -0.246 -3.482 6.388 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.268 -2.125 5.279 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.458 -1.276 7.541 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -1.976 -0.998 6.711 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.217 -1.880 8.992 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.960 -2.857 7.818 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -1.475 -3.325 8.495 1.00 2.23 H new ATOM 187 N ARG A 13 -4.887 -3.883 3.384 1.00 0.13 N ATOM 188 CA ARG A 13 -5.988 -3.197 2.714 1.00 0.13 C ATOM 189 C ARG A 13 -6.204 -1.791 3.259 1.00 0.12 C ATOM 190 O ARG A 13 -6.022 -1.535 4.452 1.00 0.16 O ATOM 191 CB ARG A 13 -7.277 -4.002 2.861 1.00 0.18 C ATOM 192 CG ARG A 13 -7.209 -5.375 2.221 1.00 0.84 C ATOM 193 CD ARG A 13 -8.469 -6.174 2.494 1.00 0.77 C ATOM 194 NE ARG A 13 -8.679 -6.391 3.925 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.181 -7.510 4.445 1.00 2.12 C ATOM 196 NH1 ARG A 13 -9.484 -8.538 3.662 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -9.367 -7.603 5.753 1.00 3.21 N ATOM 0 H ARG A 13 -5.076 -4.138 4.353 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.720 -3.112 1.661 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.507 -4.115 3.921 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.099 -3.442 2.414 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -7.068 -5.270 1.145 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.343 -5.915 2.605 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.329 -5.650 2.077 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -8.405 -7.137 1.987 1.00 0.77 H new ATOM 0 HE ARG A 13 -8.425 -5.638 4.565 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -9.333 -8.474 2.655 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -9.868 -9.392 4.067 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -9.126 -6.819 6.359 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -9.751 -8.459 6.154 1.00 3.21 H new ATOM 211 N PHE A 14 -6.610 -0.896 2.369 1.00 0.11 N ATOM 212 CA PHE A 14 -6.857 0.498 2.700 1.00 0.12 C ATOM 213 C PHE A 14 -8.134 0.971 2.015 1.00 0.14 C ATOM 214 O PHE A 14 -8.549 0.411 0.999 1.00 0.23 O ATOM 215 CB PHE A 14 -5.683 1.364 2.237 1.00 0.15 C ATOM 216 CG PHE A 14 -4.358 0.887 2.737 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.863 1.338 3.946 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.611 -0.018 2.001 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.645 0.899 4.413 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.393 -0.463 2.463 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.910 -0.004 3.672 1.00 0.19 C ATOM 0 H PHE A 14 -6.778 -1.121 1.388 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.966 0.589 3.781 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.665 1.386 1.147 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.842 2.388 2.574 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.438 2.042 4.530 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.988 -0.378 1.055 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.265 1.260 5.357 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.818 -1.168 1.882 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.956 -0.352 4.039 1.00 0.19 H new ATOM 231 N THR A 15 -8.760 1.990 2.576 1.00 0.13 N ATOM 232 CA THR A 15 -9.945 2.578 1.977 1.00 0.16 C ATOM 233 C THR A 15 -9.564 3.834 1.193 1.00 0.14 C ATOM 234 O THR A 15 -10.359 4.382 0.431 1.00 0.28 O ATOM 235 CB THR A 15 -10.983 2.923 3.065 1.00 0.25 C ATOM 236 OG1 THR A 15 -11.128 1.810 3.959 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.336 3.257 2.454 1.00 1.16 C ATOM 0 H THR A 15 -8.466 2.429 3.449 1.00 0.13 H new ATOM 0 HA THR A 15 -10.389 1.854 1.293 1.00 0.16 H new ATOM 0 HB THR A 15 -10.627 3.798 3.608 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.786 2.030 4.651 1.00 1.03 H new ATOM 0 HG21 THR A 15 -13.045 3.495 3.247 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.233 4.115 1.789 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.701 2.400 1.887 1.00 1.16 H new ATOM 245 N ARG A 16 -8.331 4.277 1.389 1.00 0.12 N ATOM 246 CA ARG A 16 -7.807 5.446 0.697 1.00 0.14 C ATOM 247 C ARG A 16 -6.642 5.064 -0.213 1.00 0.12 C ATOM 248 O ARG A 16 -5.731 4.329 0.185 1.00 0.13 O ATOM 249 CB ARG A 16 -7.355 6.493 1.713 1.00 0.24 C ATOM 250 CG ARG A 16 -8.500 7.173 2.441 1.00 0.36 C ATOM 251 CD ARG A 16 -9.335 8.023 1.496 1.00 1.34 C ATOM 252 NE ARG A 16 -8.515 8.982 0.756 1.00 2.17 N ATOM 253 CZ ARG A 16 -9.003 9.939 -0.032 1.00 3.16 C ATOM 254 NH1 ARG A 16 -10.315 10.089 -0.174 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -8.173 10.745 -0.677 1.00 4.11 N ATOM 0 H ARG A 16 -7.668 3.839 2.029 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.601 5.864 0.078 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.702 6.017 2.445 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.761 7.250 1.201 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.133 6.420 2.910 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.104 7.799 3.241 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -9.860 7.376 0.793 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -10.095 8.558 2.065 1.00 1.34 H new ATOM 0 HE ARG A 16 -7.502 8.913 0.850 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -10.956 9.469 0.322 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -10.682 10.824 -0.779 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -7.165 10.631 -0.569 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -8.542 11.479 -1.281 1.00 4.11 H new ATOM 269 N SER A 17 -6.681 5.578 -1.439 1.00 0.15 N ATOM 270 CA SER A 17 -5.649 5.308 -2.430 1.00 0.18 C ATOM 271 C SER A 17 -4.327 5.934 -2.014 1.00 0.15 C ATOM 272 O SER A 17 -3.260 5.363 -2.232 1.00 0.17 O ATOM 273 CB SER A 17 -6.084 5.849 -3.791 1.00 0.27 C ATOM 274 OG SER A 17 -6.519 7.197 -3.691 1.00 0.75 O ATOM 0 H SER A 17 -7.426 6.191 -1.771 1.00 0.15 H new ATOM 0 HA SER A 17 -5.508 4.230 -2.502 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.254 5.783 -4.494 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.889 5.233 -4.190 1.00 0.27 H new ATOM 0 HG SER A 17 -6.790 7.520 -4.576 1.00 0.75 H new ATOM 280 N ASP A 18 -4.414 7.108 -1.403 1.00 0.14 N ATOM 281 CA ASP A 18 -3.238 7.802 -0.898 1.00 0.16 C ATOM 282 C ASP A 18 -2.588 6.994 0.214 1.00 0.11 C ATOM 283 O ASP A 18 -1.365 6.972 0.341 1.00 0.12 O ATOM 284 CB ASP A 18 -3.609 9.200 -0.396 1.00 0.25 C ATOM 285 CG ASP A 18 -4.700 9.179 0.656 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.879 9.006 0.288 1.00 1.91 O ATOM 287 OD2 ASP A 18 -4.385 9.337 1.854 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.292 7.602 -1.245 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.524 7.911 -1.715 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.722 9.679 0.018 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -3.936 9.808 -1.239 1.00 0.25 H new ATOM 292 N GLU A 19 -3.417 6.322 1.004 1.00 0.10 N ATOM 293 CA GLU A 19 -2.934 5.419 2.041 1.00 0.10 C ATOM 294 C GLU A 19 -2.168 4.261 1.428 1.00 0.08 C ATOM 295 O GLU A 19 -1.085 3.913 1.894 1.00 0.10 O ATOM 296 CB GLU A 19 -4.088 4.873 2.879 1.00 0.16 C ATOM 297 CG GLU A 19 -4.538 5.801 3.987 1.00 0.63 C ATOM 298 CD GLU A 19 -3.410 6.171 4.926 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.021 7.358 4.959 1.00 0.94 O ATOM 300 OE2 GLU A 19 -2.897 5.276 5.627 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.433 6.386 0.945 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.269 5.991 2.688 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.935 4.669 2.224 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -3.787 3.921 3.316 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.955 6.708 3.550 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -5.337 5.324 4.554 1.00 0.63 H new ATOM 307 N LEU A 20 -2.741 3.665 0.389 1.00 0.07 N ATOM 308 CA LEU A 20 -2.098 2.558 -0.305 1.00 0.08 C ATOM 309 C LEU A 20 -0.757 2.981 -0.896 1.00 0.08 C ATOM 310 O LEU A 20 0.243 2.291 -0.722 1.00 0.09 O ATOM 311 CB LEU A 20 -3.008 2.014 -1.408 1.00 0.10 C ATOM 312 CG LEU A 20 -2.366 0.960 -2.315 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.997 -0.282 -1.519 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.293 0.598 -3.464 1.00 0.17 C ATOM 0 H LEU A 20 -3.650 3.930 0.009 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.916 1.770 0.425 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.896 1.582 -0.946 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.344 2.847 -2.025 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.453 1.386 -2.732 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.543 -1.018 -2.183 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.289 -0.014 -0.735 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.895 -0.705 -1.068 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.815 -0.152 -4.094 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.226 0.198 -3.067 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.504 1.489 -4.056 1.00 0.17 H new ATOM 326 N GLN A 21 -0.736 4.116 -1.585 1.00 0.10 N ATOM 327 CA GLN A 21 0.494 4.598 -2.208 1.00 0.12 C ATOM 328 C GLN A 21 1.542 4.915 -1.145 1.00 0.09 C ATOM 329 O GLN A 21 2.703 4.510 -1.259 1.00 0.11 O ATOM 330 CB GLN A 21 0.227 5.835 -3.071 1.00 0.19 C ATOM 331 CG GLN A 21 -0.766 5.599 -4.197 1.00 1.06 C ATOM 332 CD GLN A 21 -0.459 4.361 -5.019 1.00 1.66 C ATOM 333 OE1 GLN A 21 0.695 3.956 -5.157 1.00 2.34 O ATOM 334 NE2 GLN A 21 -1.492 3.757 -5.580 1.00 2.22 N ATOM 0 H GLN A 21 -1.548 4.716 -1.727 1.00 0.10 H new ATOM 0 HA GLN A 21 0.875 3.807 -2.854 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.146 6.637 -2.434 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.170 6.179 -3.497 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -1.767 5.508 -3.776 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -0.774 6.469 -4.853 1.00 1.06 H new ATOM 0 HE21 GLN A 21 -2.434 4.124 -5.442 1.00 2.22 H new ATOM 0 HE22 GLN A 21 -1.347 2.924 -6.151 1.00 2.22 H new ATOM 343 N ARG A 22 1.112 5.627 -0.107 1.00 0.11 N ATOM 344 CA ARG A 22 1.959 5.928 1.041 1.00 0.15 C ATOM 345 C ARG A 22 2.572 4.647 1.591 1.00 0.11 C ATOM 346 O ARG A 22 3.787 4.544 1.763 1.00 0.15 O ATOM 347 CB ARG A 22 1.120 6.622 2.118 1.00 0.25 C ATOM 348 CG ARG A 22 1.845 6.871 3.430 1.00 0.37 C ATOM 349 CD ARG A 22 0.898 7.471 4.458 1.00 0.51 C ATOM 350 NE ARG A 22 1.499 7.558 5.785 1.00 1.09 N ATOM 351 CZ ARG A 22 0.803 7.469 6.921 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.516 7.293 6.888 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 1.426 7.559 8.090 1.00 2.47 N ATOM 0 H ARG A 22 0.169 6.010 -0.039 1.00 0.11 H new ATOM 0 HA ARG A 22 2.768 6.590 0.732 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.770 7.577 1.726 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.236 6.015 2.317 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.256 5.935 3.808 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.686 7.545 3.265 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.597 8.467 4.133 1.00 0.51 H new ATOM 0 HD3 ARG A 22 -0.007 6.866 4.511 1.00 0.51 H new ATOM 0 HE ARG A 22 2.508 7.695 5.848 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.999 7.226 5.992 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -1.043 7.226 7.758 1.00 1.42 H new ATOM 0 HH21 ARG A 22 2.436 7.696 8.120 1.00 2.47 H new ATOM 0 HH22 ARG A 22 0.894 7.491 8.958 1.00 2.47 H new ATOM 367 N HIS A 23 1.713 3.666 1.823 1.00 0.10 N ATOM 368 CA HIS A 23 2.130 2.368 2.320 1.00 0.10 C ATOM 369 C HIS A 23 3.144 1.719 1.376 1.00 0.11 C ATOM 370 O HIS A 23 4.177 1.221 1.816 1.00 0.17 O ATOM 371 CB HIS A 23 0.895 1.470 2.503 1.00 0.12 C ATOM 372 CG HIS A 23 1.217 0.020 2.655 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.400 -0.634 3.870 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.445 -0.901 1.693 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.744 -1.908 3.597 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.775 -2.080 2.301 1.00 0.15 N ATOM 0 H HIS A 23 0.708 3.749 1.671 1.00 0.10 H new ATOM 0 HA HIS A 23 2.621 2.498 3.285 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.343 1.803 3.382 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.235 1.597 1.645 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.293 -0.224 4.798 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.378 -0.734 0.628 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.960 -2.668 4.333 1.00 0.19 H new ATOM 384 N LYS A 24 2.848 1.743 0.080 1.00 0.10 N ATOM 385 CA LYS A 24 3.716 1.134 -0.930 1.00 0.14 C ATOM 386 C LYS A 24 5.130 1.691 -0.867 1.00 0.15 C ATOM 387 O LYS A 24 6.100 0.999 -1.203 1.00 0.17 O ATOM 388 CB LYS A 24 3.155 1.351 -2.336 1.00 0.22 C ATOM 389 CG LYS A 24 1.971 0.465 -2.687 1.00 0.28 C ATOM 390 CD LYS A 24 2.364 -1.005 -2.714 1.00 1.08 C ATOM 391 CE LYS A 24 1.291 -1.859 -3.364 1.00 1.23 C ATOM 392 NZ LYS A 24 1.084 -1.505 -4.791 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.008 2.180 -0.300 1.00 0.10 H new ATOM 0 HA LYS A 24 3.751 0.066 -0.712 1.00 0.14 H new ATOM 0 HB2 LYS A 24 2.854 2.394 -2.436 1.00 0.22 H new ATOM 0 HB3 LYS A 24 3.950 1.177 -3.061 1.00 0.22 H new ATOM 0 HG2 LYS A 24 1.174 0.616 -1.960 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.574 0.755 -3.660 1.00 0.28 H new ATOM 0 HD2 LYS A 24 3.301 -1.122 -3.258 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.540 -1.354 -1.696 1.00 1.08 H new ATOM 0 HE2 LYS A 24 1.570 -2.910 -3.288 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.354 -1.738 -2.821 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.648 -2.308 -5.288 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 0.458 -0.677 -4.856 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 2.000 -1.282 -5.230 1.00 1.43 H new ATOM 406 N ARG A 25 5.251 2.934 -0.416 1.00 0.17 N ATOM 407 CA ARG A 25 6.548 3.588 -0.343 1.00 0.22 C ATOM 408 C ARG A 25 7.473 2.883 0.647 1.00 0.25 C ATOM 409 O ARG A 25 8.691 3.050 0.592 1.00 0.39 O ATOM 410 CB ARG A 25 6.383 5.058 0.035 1.00 0.33 C ATOM 411 CG ARG A 25 5.484 5.828 -0.919 1.00 0.46 C ATOM 412 CD ARG A 25 5.598 7.326 -0.711 1.00 0.63 C ATOM 413 NE ARG A 25 6.871 7.843 -1.204 1.00 1.40 N ATOM 414 CZ ARG A 25 7.417 8.996 -0.813 1.00 2.00 C ATOM 415 NH1 ARG A 25 6.816 9.746 0.105 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 8.565 9.397 -1.345 1.00 2.90 N ATOM 0 H ARG A 25 4.469 3.506 -0.097 1.00 0.17 H new ATOM 0 HA ARG A 25 7.008 3.528 -1.329 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.972 5.123 1.042 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.364 5.532 0.060 1.00 0.33 H new ATOM 0 HG2 ARG A 25 5.749 5.582 -1.947 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.449 5.518 -0.774 1.00 0.46 H new ATOM 0 HD2 ARG A 25 4.778 7.828 -1.224 1.00 0.63 H new ATOM 0 HD3 ARG A 25 5.498 7.555 0.350 1.00 0.63 H new ATOM 0 HE ARG A 25 7.377 7.286 -1.893 1.00 1.40 H new ATOM 0 HH11 ARG A 25 5.933 9.441 0.514 1.00 1.85 H new ATOM 0 HH12 ARG A 25 7.238 10.626 0.400 1.00 1.85 H new ATOM 0 HH21 ARG A 25 9.028 8.824 -2.051 1.00 2.90 H new ATOM 0 HH22 ARG A 25 8.985 10.278 -1.048 1.00 2.90 H new ATOM 430 N THR A 26 6.903 2.080 1.541 1.00 0.25 N ATOM 431 CA THR A 26 7.707 1.342 2.504 1.00 0.32 C ATOM 432 C THR A 26 8.321 0.101 1.856 1.00 0.33 C ATOM 433 O THR A 26 9.338 -0.415 2.323 1.00 0.47 O ATOM 434 CB THR A 26 6.892 0.926 3.747 1.00 0.41 C ATOM 435 OG1 THR A 26 5.831 0.040 3.374 1.00 0.83 O ATOM 436 CG2 THR A 26 6.312 2.144 4.450 1.00 0.59 C ATOM 0 H THR A 26 5.898 1.926 1.617 1.00 0.25 H new ATOM 0 HA THR A 26 8.501 2.013 2.832 1.00 0.32 H new ATOM 0 HB THR A 26 7.567 0.413 4.433 1.00 0.41 H new ATOM 0 HG1 THR A 26 5.063 0.563 3.061 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.742 1.824 5.322 1.00 0.59 H new ATOM 0 HG22 THR A 26 7.122 2.801 4.767 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.656 2.681 3.765 1.00 0.59 H new ATOM 444 N HIS A 27 7.708 -0.370 0.773 1.00 0.28 N ATOM 445 CA HIS A 27 8.233 -1.519 0.044 1.00 0.30 C ATOM 446 C HIS A 27 9.339 -1.079 -0.896 1.00 0.34 C ATOM 447 O HIS A 27 10.385 -1.721 -0.987 1.00 0.38 O ATOM 448 CB HIS A 27 7.148 -2.215 -0.778 1.00 0.30 C ATOM 449 CG HIS A 27 6.102 -2.919 0.020 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.332 -4.039 0.813 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.776 -2.677 0.088 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.149 -4.433 1.320 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.209 -3.630 0.899 1.00 0.24 N ATOM 0 H HIS A 27 6.852 0.024 0.383 1.00 0.28 H new ATOM 0 HA HIS A 27 8.617 -2.220 0.785 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.662 -1.473 -1.411 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.624 -2.937 -1.441 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.235 -4.482 0.980 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.252 -1.874 -0.409 1.00 0.21 H new ATOM 0 HE1 HIS A 27 5.000 -5.280 1.973 1.00 0.34 H new