USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 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 -128:sc= 0.351 USER MOD Set 1.2: A 10 CYS SG : rot 158:sc= 0.511 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.937 X(o=0.14,f=-0.048) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.214 K(o=0.14,f=-1) USER MOD Single : A 6 THR OG1 : rot -42:sc= 0.698 USER MOD Single : A 9 CYS SG : rot -12:sc= 0.694 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00561 USER MOD Single : A 17 SER OG : rot 180:sc= 0.018 USER MOD Single : A 21 GLN : amide:sc= -1 K(o=-1,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -70:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.286 -3.284 -1.704 1.00 0.07 N ATOM 81 CA CYS A 5 -1.904 -3.599 -2.003 1.00 0.08 C ATOM 82 C CYS A 5 -1.788 -5.057 -2.418 1.00 0.13 C ATOM 83 O CYS A 5 -1.880 -5.961 -1.582 1.00 0.17 O ATOM 84 CB CYS A 5 -1.005 -3.323 -0.799 1.00 0.09 C ATOM 85 SG CYS A 5 0.718 -3.792 -1.062 1.00 0.11 S ATOM 0 HA CYS A 5 -1.575 -2.961 -2.823 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.051 -2.261 -0.557 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.392 -3.863 0.065 1.00 0.09 H new ATOM 0 HG CYS A 5 1.117 -4.546 -0.081 1.00 0.11 H new ATOM 90 N THR A 6 -1.588 -5.280 -3.707 1.00 0.19 N ATOM 91 CA THR A 6 -1.524 -6.626 -4.245 1.00 0.27 C ATOM 92 C THR A 6 -0.076 -7.106 -4.342 1.00 0.28 C ATOM 93 O THR A 6 0.228 -8.062 -5.058 1.00 0.55 O ATOM 94 CB THR A 6 -2.204 -6.707 -5.631 1.00 0.36 C ATOM 95 OG1 THR A 6 -2.306 -8.071 -6.056 1.00 1.49 O ATOM 96 CG2 THR A 6 -1.434 -5.907 -6.674 1.00 1.25 C ATOM 0 H THR A 6 -1.467 -4.542 -4.401 1.00 0.19 H new ATOM 0 HA THR A 6 -2.063 -7.279 -3.559 1.00 0.27 H new ATOM 0 HB THR A 6 -3.202 -6.279 -5.534 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.473 -8.542 -5.846 1.00 1.49 H new ATOM 0 HG21 THR A 6 -1.938 -5.985 -7.637 1.00 1.25 H new ATOM 0 HG22 THR A 6 -1.390 -4.861 -6.371 1.00 1.25 H new ATOM 0 HG23 THR A 6 -0.422 -6.302 -6.761 1.00 1.25 H new ATOM 104 N TRP A 7 0.813 -6.440 -3.612 1.00 0.14 N ATOM 105 CA TRP A 7 2.220 -6.808 -3.603 1.00 0.13 C ATOM 106 C TRP A 7 2.390 -8.179 -2.956 1.00 0.14 C ATOM 107 O TRP A 7 2.270 -8.310 -1.732 1.00 0.15 O ATOM 108 CB TRP A 7 3.041 -5.757 -2.846 1.00 0.17 C ATOM 109 CG TRP A 7 4.522 -5.889 -3.045 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.281 -5.232 -3.970 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.425 -6.717 -2.302 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.597 -5.607 -3.854 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.711 -6.517 -2.836 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.269 -7.610 -1.239 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.832 -7.175 -2.341 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.382 -8.263 -0.751 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.648 -8.043 -1.301 1.00 0.49 C ATOM 0 H TRP A 7 0.582 -5.643 -3.020 1.00 0.14 H new ATOM 0 HA TRP A 7 2.581 -6.853 -4.630 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.728 -4.764 -3.167 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.818 -5.833 -1.782 1.00 0.17 H new ATOM 0 HD1 TRP A 7 4.902 -4.521 -4.689 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.365 -5.264 -4.432 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.295 -7.786 -0.807 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.812 -7.006 -2.763 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 6.273 -8.956 0.070 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.499 -8.570 -0.896 1.00 0.49 H new ATOM 142 N CYS A 9 1.877 -11.555 -1.225 1.00 0.16 N ATOM 143 CA CYS A 9 0.772 -11.891 -0.324 1.00 0.17 C ATOM 144 C CYS A 9 0.613 -10.874 0.807 1.00 0.17 C ATOM 145 O CYS A 9 0.442 -11.243 1.970 1.00 0.29 O ATOM 146 CB CYS A 9 1.149 -13.270 0.236 1.00 0.26 C ATOM 147 SG CYS A 9 2.911 -13.529 0.067 1.00 0.34 S ATOM 0 HA CYS A 9 -0.185 -11.887 -0.846 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.861 -13.338 1.285 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.604 -14.050 -0.296 1.00 0.26 H new ATOM 0 HG CYS A 9 3.411 -12.615 -0.710 1.00 0.34 H new ATOM 151 N CYS A 10 0.682 -9.593 0.465 1.00 0.10 N ATOM 152 CA CYS A 10 0.485 -8.534 1.441 1.00 0.11 C ATOM 153 C CYS A 10 -1.006 -8.358 1.734 1.00 0.16 C ATOM 154 O CYS A 10 -1.468 -8.661 2.839 1.00 0.23 O ATOM 155 CB CYS A 10 1.102 -7.236 0.925 1.00 0.10 C ATOM 156 SG CYS A 10 1.003 -5.842 2.066 1.00 0.12 S ATOM 0 H CYS A 10 0.873 -9.265 -0.482 1.00 0.10 H new ATOM 0 HA CYS A 10 0.981 -8.804 2.373 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.150 -7.418 0.687 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.607 -6.960 -0.006 1.00 0.10 H new ATOM 0 HG CYS A 10 1.926 -4.975 1.773 1.00 0.12 H new ATOM 161 N GLY A 11 -1.753 -7.888 0.738 1.00 0.18 N ATOM 162 CA GLY A 11 -3.194 -7.782 0.859 1.00 0.26 C ATOM 163 C GLY A 11 -3.659 -6.829 1.948 1.00 0.26 C ATOM 164 O GLY A 11 -4.258 -7.252 2.938 1.00 0.50 O ATOM 0 H GLY A 11 -1.379 -7.576 -0.158 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.604 -7.453 -0.096 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.605 -8.772 1.058 1.00 0.26 H new ATOM 168 N LYS A 12 -3.378 -5.549 1.776 1.00 0.17 N ATOM 169 CA LYS A 12 -3.908 -4.526 2.672 1.00 0.17 C ATOM 170 C LYS A 12 -4.739 -3.527 1.888 1.00 0.13 C ATOM 171 O LYS A 12 -4.367 -3.136 0.785 1.00 0.12 O ATOM 172 CB LYS A 12 -2.789 -3.814 3.433 1.00 0.22 C ATOM 173 CG LYS A 12 -2.231 -4.640 4.576 1.00 0.80 C ATOM 174 CD LYS A 12 -1.225 -3.857 5.394 1.00 0.90 C ATOM 175 CE LYS A 12 -0.793 -4.631 6.631 1.00 1.54 C ATOM 176 NZ LYS A 12 0.254 -3.910 7.401 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.787 -5.190 1.026 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.544 -5.018 3.408 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -1.983 -3.571 2.740 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -3.167 -2.870 3.825 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.047 -4.968 5.220 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -1.757 -5.538 4.179 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -0.352 -3.631 4.781 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -1.660 -2.903 5.693 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -1.658 -4.805 7.271 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -0.415 -5.609 6.333 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 0.520 -4.471 8.235 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 1.090 -3.766 6.800 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -0.114 -2.987 7.708 1.00 2.30 H new ATOM 190 N ARG A 13 -5.860 -3.119 2.455 1.00 0.15 N ATOM 191 CA ARG A 13 -6.811 -2.286 1.735 1.00 0.13 C ATOM 192 C ARG A 13 -6.843 -0.873 2.298 1.00 0.11 C ATOM 193 O ARG A 13 -6.744 -0.672 3.507 1.00 0.17 O ATOM 194 CB ARG A 13 -8.204 -2.914 1.789 1.00 0.20 C ATOM 195 CG ARG A 13 -8.247 -4.325 1.230 1.00 0.27 C ATOM 196 CD ARG A 13 -9.652 -4.902 1.284 1.00 0.37 C ATOM 197 NE ARG A 13 -10.545 -4.243 0.334 1.00 1.29 N ATOM 198 CZ ARG A 13 -11.846 -4.046 0.537 1.00 1.74 C ATOM 199 NH1 ARG A 13 -12.413 -4.432 1.672 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -12.577 -3.462 -0.403 1.00 2.85 N ATOM 0 H ARG A 13 -6.135 -3.349 3.410 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.489 -2.223 0.695 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.549 -2.929 2.823 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.900 -2.288 1.230 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.894 -4.320 0.199 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.568 -4.963 1.796 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -9.615 -5.970 1.068 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -10.051 -4.794 2.293 1.00 0.37 H new ATOM 0 HE ARG A 13 -10.145 -3.912 -0.544 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -11.852 -4.882 2.395 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -13.410 -4.278 1.822 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -12.142 -3.166 -1.277 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -13.574 -3.309 -0.252 1.00 2.85 H new ATOM 214 N PHE A 14 -6.976 0.100 1.411 1.00 0.08 N ATOM 215 CA PHE A 14 -6.985 1.504 1.795 1.00 0.07 C ATOM 216 C PHE A 14 -8.102 2.231 1.061 1.00 0.11 C ATOM 217 O PHE A 14 -8.603 1.749 0.048 1.00 0.21 O ATOM 218 CB PHE A 14 -5.637 2.156 1.463 1.00 0.09 C ATOM 219 CG PHE A 14 -4.463 1.407 2.012 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.761 0.523 1.212 1.00 0.13 C ATOM 221 CD2 PHE A 14 -4.067 1.578 3.326 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.685 -0.178 1.714 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.991 0.881 3.834 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.300 0.001 3.028 1.00 0.17 C ATOM 0 H PHE A 14 -7.080 -0.059 0.409 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.153 1.573 2.870 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.536 2.233 0.380 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.627 3.172 1.857 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.059 0.381 0.184 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.606 2.265 3.961 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.144 -0.866 1.081 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.690 1.024 4.861 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.458 -0.548 3.424 1.00 0.17 H new ATOM 234 N THR A 15 -8.493 3.382 1.576 1.00 0.11 N ATOM 235 CA THR A 15 -9.543 4.172 0.958 1.00 0.13 C ATOM 236 C THR A 15 -8.961 5.389 0.247 1.00 0.14 C ATOM 237 O THR A 15 -9.676 6.136 -0.417 1.00 0.23 O ATOM 238 CB THR A 15 -10.572 4.627 2.007 1.00 0.15 C ATOM 239 OG1 THR A 15 -9.893 5.097 3.181 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.511 3.488 2.381 1.00 1.14 C ATOM 0 H THR A 15 -8.099 3.792 2.423 1.00 0.11 H new ATOM 0 HA THR A 15 -10.043 3.541 0.223 1.00 0.13 H new ATOM 0 HB THR A 15 -11.164 5.435 1.577 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.552 5.387 3.846 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.228 3.837 3.124 1.00 1.14 H new ATOM 0 HG22 THR A 15 -12.044 3.150 1.493 1.00 1.14 H new ATOM 0 HG23 THR A 15 -10.933 2.661 2.794 1.00 1.14 H new ATOM 248 N ARG A 16 -7.655 5.579 0.390 1.00 0.12 N ATOM 249 CA ARG A 16 -6.971 6.701 -0.241 1.00 0.15 C ATOM 250 C ARG A 16 -5.744 6.215 -1.010 1.00 0.12 C ATOM 251 O ARG A 16 -5.008 5.338 -0.548 1.00 0.11 O ATOM 252 CB ARG A 16 -6.539 7.727 0.811 1.00 0.24 C ATOM 253 CG ARG A 16 -7.675 8.269 1.660 1.00 0.41 C ATOM 254 CD ARG A 16 -7.212 9.448 2.503 1.00 1.07 C ATOM 255 NE ARG A 16 -6.003 9.135 3.270 1.00 1.91 N ATOM 256 CZ ARG A 16 -4.967 9.966 3.400 1.00 2.74 C ATOM 257 NH1 ARG A 16 -5.016 11.185 2.876 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -3.885 9.581 4.066 1.00 3.72 N ATOM 0 H ARG A 16 -7.048 4.970 0.938 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.666 7.172 -0.936 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.799 7.268 1.466 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.047 8.560 0.308 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.499 8.579 1.017 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.057 7.481 2.309 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -7.019 10.303 1.855 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -8.009 9.740 3.187 1.00 1.07 H new ATOM 0 HE ARG A 16 -5.950 8.227 3.732 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -5.848 11.490 2.371 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -4.221 11.816 2.978 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -3.845 8.649 4.479 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -3.094 10.217 4.165 1.00 3.72 H new ATOM 272 N SER A 17 -5.522 6.808 -2.180 1.00 0.15 N ATOM 273 CA SER A 17 -4.398 6.447 -3.033 1.00 0.17 C ATOM 274 C SER A 17 -3.092 6.932 -2.417 1.00 0.16 C ATOM 275 O SER A 17 -2.046 6.299 -2.562 1.00 0.20 O ATOM 276 CB SER A 17 -4.590 7.048 -4.427 1.00 0.24 C ATOM 277 OG SER A 17 -4.971 8.411 -4.338 1.00 0.81 O ATOM 0 H SER A 17 -6.113 7.547 -2.560 1.00 0.15 H new ATOM 0 HA SER A 17 -4.353 5.362 -3.122 1.00 0.17 H new ATOM 0 HB2 SER A 17 -3.665 6.961 -4.997 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.352 6.487 -4.968 1.00 0.24 H new ATOM 0 HG SER A 17 -5.087 8.778 -5.239 1.00 0.81 H new ATOM 283 N ASP A 18 -3.172 8.062 -1.723 1.00 0.16 N ATOM 284 CA ASP A 18 -2.031 8.609 -0.997 1.00 0.22 C ATOM 285 C ASP A 18 -1.599 7.656 0.109 1.00 0.15 C ATOM 286 O ASP A 18 -0.418 7.566 0.445 1.00 0.16 O ATOM 287 CB ASP A 18 -2.375 9.972 -0.383 1.00 0.34 C ATOM 288 CG ASP A 18 -2.764 11.011 -1.415 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.863 11.648 -1.997 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.977 11.208 -1.638 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.022 8.621 -1.648 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.214 8.736 -1.708 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.195 9.848 0.325 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.517 10.335 0.183 1.00 0.34 H new ATOM 295 N GLU A 19 -2.568 6.933 0.658 1.00 0.11 N ATOM 296 CA GLU A 19 -2.309 6.012 1.748 1.00 0.10 C ATOM 297 C GLU A 19 -1.694 4.731 1.203 1.00 0.08 C ATOM 298 O GLU A 19 -0.751 4.194 1.781 1.00 0.10 O ATOM 299 CB GLU A 19 -3.602 5.699 2.501 1.00 0.12 C ATOM 300 CG GLU A 19 -3.375 5.151 3.898 1.00 0.17 C ATOM 301 CD GLU A 19 -2.667 6.144 4.795 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.508 5.889 5.176 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.261 7.195 5.111 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.543 6.970 0.361 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.610 6.476 2.444 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.202 6.607 2.569 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.181 4.977 1.926 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.334 4.883 4.341 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.786 4.236 3.836 1.00 0.17 H new ATOM 310 N LEU A 20 -2.231 4.252 0.084 1.00 0.08 N ATOM 311 CA LEU A 20 -1.677 3.078 -0.583 1.00 0.10 C ATOM 312 C LEU A 20 -0.245 3.344 -1.032 1.00 0.10 C ATOM 313 O LEU A 20 0.629 2.503 -0.854 1.00 0.11 O ATOM 314 CB LEU A 20 -2.535 2.668 -1.783 1.00 0.12 C ATOM 315 CG LEU A 20 -1.922 1.575 -2.670 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.727 0.286 -1.888 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.782 1.324 -3.898 1.00 0.20 C ATOM 0 H LEU A 20 -3.045 4.657 -0.378 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.677 2.257 0.134 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.502 2.321 -1.419 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.723 3.550 -2.395 1.00 0.12 H new ATOM 0 HG LEU A 20 -0.945 1.927 -3.002 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.292 -0.472 -2.539 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -1.059 0.469 -1.046 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.690 -0.064 -1.517 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.325 0.546 -4.509 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.776 1.004 -3.587 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -2.862 2.242 -4.480 1.00 0.20 H new ATOM 329 N GLN A 21 -0.009 4.521 -1.605 1.00 0.12 N ATOM 330 CA GLN A 21 1.333 4.893 -2.035 1.00 0.16 C ATOM 331 C GLN A 21 2.270 4.970 -0.833 1.00 0.13 C ATOM 332 O GLN A 21 3.391 4.459 -0.869 1.00 0.14 O ATOM 333 CB GLN A 21 1.316 6.228 -2.788 1.00 0.21 C ATOM 334 CG GLN A 21 2.704 6.731 -3.157 1.00 1.16 C ATOM 335 CD GLN A 21 2.676 8.023 -3.952 1.00 1.70 C ATOM 336 OE1 GLN A 21 3.566 8.862 -3.824 1.00 2.24 O ATOM 337 NE2 GLN A 21 1.671 8.180 -4.798 1.00 2.40 N ATOM 0 H GLN A 21 -0.724 5.227 -1.781 1.00 0.12 H new ATOM 0 HA GLN A 21 1.699 4.125 -2.717 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.724 6.117 -3.697 1.00 0.21 H new ATOM 0 HB3 GLN A 21 0.818 6.977 -2.173 1.00 0.21 H new ATOM 0 HG2 GLN A 21 3.283 6.884 -2.246 1.00 1.16 H new ATOM 0 HG3 GLN A 21 3.219 5.965 -3.737 1.00 1.16 H new ATOM 0 HE21 GLN A 21 0.952 7.461 -4.875 1.00 2.40 H new ATOM 0 HE22 GLN A 21 1.615 9.020 -5.373 1.00 2.40 H new ATOM 346 N ARG A 22 1.788 5.600 0.237 1.00 0.13 N ATOM 347 CA ARG A 22 2.538 5.678 1.485 1.00 0.14 C ATOM 348 C ARG A 22 2.913 4.282 1.963 1.00 0.09 C ATOM 349 O ARG A 22 4.070 4.012 2.285 1.00 0.11 O ATOM 350 CB ARG A 22 1.708 6.382 2.556 1.00 0.21 C ATOM 351 CG ARG A 22 2.375 6.424 3.918 1.00 0.35 C ATOM 352 CD ARG A 22 1.431 6.970 4.970 1.00 0.50 C ATOM 353 NE ARG A 22 2.028 6.971 6.301 1.00 1.17 N ATOM 354 CZ ARG A 22 1.343 6.747 7.418 1.00 1.79 C ATOM 355 NH1 ARG A 22 0.043 6.472 7.364 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 1.959 6.780 8.592 1.00 2.56 N ATOM 0 H ARG A 22 0.880 6.064 0.263 1.00 0.13 H new ATOM 0 HA ARG A 22 3.449 6.250 1.306 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.502 7.402 2.231 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.747 5.877 2.648 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.698 5.422 4.199 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.269 7.045 3.870 1.00 0.35 H new ATOM 0 HD2 ARG A 22 1.141 7.986 4.703 1.00 0.50 H new ATOM 0 HD3 ARG A 22 0.520 6.372 4.983 1.00 0.50 H new ATOM 0 HE ARG A 22 3.028 7.154 6.379 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.433 6.432 6.463 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -0.478 6.301 8.224 1.00 1.82 H new ATOM 0 HH21 ARG A 22 2.959 6.977 8.638 1.00 2.56 H new ATOM 0 HH22 ARG A 22 1.433 6.608 9.449 1.00 2.56 H new ATOM 370 N HIS A 23 1.926 3.399 1.996 1.00 0.07 N ATOM 371 CA HIS A 23 2.143 2.022 2.402 1.00 0.08 C ATOM 372 C HIS A 23 3.134 1.331 1.468 1.00 0.08 C ATOM 373 O HIS A 23 4.037 0.633 1.917 1.00 0.10 O ATOM 374 CB HIS A 23 0.812 1.256 2.430 1.00 0.12 C ATOM 375 CG HIS A 23 0.991 -0.226 2.491 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.128 -0.954 3.666 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.152 -1.107 1.477 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.387 -2.229 3.325 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.406 -2.337 2.021 1.00 0.11 N ATOM 0 H HIS A 23 0.962 3.616 1.744 1.00 0.07 H new ATOM 0 HA HIS A 23 2.565 2.025 3.407 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.230 1.582 3.292 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.234 1.510 1.541 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.047 -0.588 4.615 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.091 -0.880 0.423 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.554 -3.039 4.020 1.00 0.14 H new ATOM 387 N LYS A 24 2.954 1.536 0.171 1.00 0.10 N ATOM 388 CA LYS A 24 3.796 0.913 -0.848 1.00 0.18 C ATOM 389 C LYS A 24 5.275 1.229 -0.617 1.00 0.14 C ATOM 390 O LYS A 24 6.155 0.444 -0.986 1.00 0.16 O ATOM 391 CB LYS A 24 3.357 1.387 -2.235 1.00 0.29 C ATOM 392 CG LYS A 24 4.142 0.781 -3.385 1.00 0.43 C ATOM 393 CD LYS A 24 3.610 1.256 -4.729 1.00 1.11 C ATOM 394 CE LYS A 24 3.718 2.769 -4.880 1.00 1.80 C ATOM 395 NZ LYS A 24 3.176 3.238 -6.181 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.222 2.137 -0.207 1.00 0.10 H new ATOM 0 HA LYS A 24 3.677 -0.168 -0.781 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.301 1.151 -2.368 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.450 2.472 -2.280 1.00 0.29 H new ATOM 0 HG2 LYS A 24 5.194 1.051 -3.292 1.00 0.43 H new ATOM 0 HG3 LYS A 24 4.086 -0.306 -3.333 1.00 0.43 H new ATOM 0 HD2 LYS A 24 4.165 0.770 -5.531 1.00 1.11 H new ATOM 0 HD3 LYS A 24 2.568 0.954 -4.834 1.00 1.11 H new ATOM 0 HE2 LYS A 24 3.179 3.254 -4.066 1.00 1.80 H new ATOM 0 HE3 LYS A 24 4.762 3.068 -4.793 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 3.269 4.272 -6.243 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 3.707 2.795 -6.958 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 2.172 2.975 -6.254 1.00 2.17 H new ATOM 409 N ARG A 25 5.536 2.365 0.028 1.00 0.14 N ATOM 410 CA ARG A 25 6.904 2.778 0.336 1.00 0.18 C ATOM 411 C ARG A 25 7.606 1.756 1.233 1.00 0.10 C ATOM 412 O ARG A 25 8.832 1.745 1.330 1.00 0.14 O ATOM 413 CB ARG A 25 6.913 4.144 1.019 1.00 0.33 C ATOM 414 CG ARG A 25 6.305 5.257 0.180 1.00 0.48 C ATOM 415 CD ARG A 25 6.227 6.559 0.961 1.00 0.65 C ATOM 416 NE ARG A 25 7.550 7.078 1.302 1.00 1.51 N ATOM 417 CZ ARG A 25 7.882 7.576 2.493 1.00 1.93 C ATOM 418 NH1 ARG A 25 6.992 7.620 3.476 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 9.110 8.028 2.700 1.00 3.06 N ATOM 0 H ARG A 25 4.818 3.016 0.347 1.00 0.14 H new ATOM 0 HA ARG A 25 7.445 2.842 -0.608 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.367 4.072 1.960 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.941 4.409 1.266 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.903 5.405 -0.719 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.306 4.966 -0.146 1.00 0.48 H new ATOM 0 HD2 ARG A 25 5.688 7.302 0.373 1.00 0.65 H new ATOM 0 HD3 ARG A 25 5.655 6.399 1.875 1.00 0.65 H new ATOM 0 HE ARG A 25 8.269 7.058 0.579 1.00 1.51 H new ATOM 0 HH11 ARG A 25 6.046 7.271 3.323 1.00 1.52 H new ATOM 0 HH12 ARG A 25 7.254 8.003 4.384 1.00 1.52 H new ATOM 0 HH21 ARG A 25 9.799 7.995 1.949 1.00 3.06 H new ATOM 0 HH22 ARG A 25 9.366 8.410 3.611 1.00 3.06 H new ATOM 433 N THR A 26 6.830 0.904 1.894 1.00 0.09 N ATOM 434 CA THR A 26 7.398 -0.121 2.756 1.00 0.14 C ATOM 435 C THR A 26 8.057 -1.221 1.928 1.00 0.15 C ATOM 436 O THR A 26 9.054 -1.812 2.345 1.00 0.24 O ATOM 437 CB THR A 26 6.340 -0.749 3.692 1.00 0.22 C ATOM 438 OG1 THR A 26 5.306 -1.383 2.927 1.00 0.24 O ATOM 439 CG2 THR A 26 5.725 0.300 4.608 1.00 0.26 C ATOM 0 H THR A 26 5.811 0.904 1.849 1.00 0.09 H new ATOM 0 HA THR A 26 8.149 0.372 3.374 1.00 0.14 H new ATOM 0 HB THR A 26 6.844 -1.496 4.306 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.763 -0.700 2.481 1.00 0.24 H new ATOM 0 HG21 THR A 26 4.985 -0.171 5.255 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.506 0.752 5.219 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.243 1.071 4.006 1.00 0.26 H new ATOM 447 N HIS A 27 7.505 -1.485 0.746 1.00 0.13 N ATOM 448 CA HIS A 27 8.030 -2.533 -0.120 1.00 0.17 C ATOM 449 C HIS A 27 9.065 -1.965 -1.081 1.00 0.19 C ATOM 450 O HIS A 27 10.160 -2.509 -1.233 1.00 0.29 O ATOM 451 CB HIS A 27 6.922 -3.197 -0.949 1.00 0.18 C ATOM 452 CG HIS A 27 5.754 -3.712 -0.167 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.813 -4.753 0.758 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.455 -3.328 -0.217 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.565 -4.958 1.224 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.739 -4.118 0.654 1.00 0.14 N ATOM 0 H HIS A 27 6.698 -0.989 0.369 1.00 0.13 H new ATOM 0 HA HIS A 27 8.485 -3.279 0.532 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.558 -2.476 -1.681 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.357 -4.026 -1.508 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.650 -5.267 1.033 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.051 -2.539 -0.834 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.289 -5.702 1.956 1.00 0.18 H new