USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, 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 -126:sc= 0.283 USER MOD Set 1.2: A 10 CYS SG : rot 156:sc= 0.452 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.772 X(o=-0.16,f=-0.53) USER MOD Set 1.4: A 27 HIS : no HE2:sc= -0.125 K(o=-0.16,f=-0.99) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 9 CYS SG : rot -11:sc= 0.68 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -27:sc= 0.552 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 21 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.19) USER MOD Single : A 24 LYS NZ :NH3+ -163:sc= -0.0438 (180deg=-0.335) USER MOD Single : A 26 THR OG1 : rot -89:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.202 -3.219 -1.856 1.00 0.07 N ATOM 81 CA CYS A 5 -1.813 -3.534 -2.115 1.00 0.08 C ATOM 82 C CYS A 5 -1.678 -5.008 -2.480 1.00 0.13 C ATOM 83 O CYS A 5 -1.755 -5.888 -1.616 1.00 0.17 O ATOM 84 CB CYS A 5 -0.954 -3.212 -0.894 1.00 0.09 C ATOM 85 SG CYS A 5 0.780 -3.661 -1.096 1.00 0.11 S ATOM 0 HA CYS A 5 -1.465 -2.926 -2.950 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.023 -2.145 -0.683 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.358 -3.735 -0.027 1.00 0.09 H new ATOM 0 HG CYS A 5 1.146 -4.432 -0.115 1.00 0.11 H new ATOM 90 N THR A 6 -1.478 -5.268 -3.760 1.00 0.19 N ATOM 91 CA THR A 6 -1.393 -6.627 -4.267 1.00 0.27 C ATOM 92 C THR A 6 0.053 -7.118 -4.308 1.00 0.28 C ATOM 93 O THR A 6 0.380 -8.059 -5.034 1.00 0.55 O ATOM 94 CB THR A 6 -2.004 -6.707 -5.676 1.00 0.36 C ATOM 95 OG1 THR A 6 -1.494 -5.632 -6.480 1.00 1.49 O ATOM 96 CG2 THR A 6 -3.525 -6.627 -5.622 1.00 1.25 C ATOM 0 H THR A 6 -1.370 -4.548 -4.474 1.00 0.19 H new ATOM 0 HA THR A 6 -1.954 -7.269 -3.588 1.00 0.27 H new ATOM 0 HB THR A 6 -1.728 -7.665 -6.116 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.882 -5.683 -7.379 1.00 1.49 H new ATOM 0 HG21 THR A 6 -3.929 -6.686 -6.633 1.00 1.25 H new ATOM 0 HG22 THR A 6 -3.912 -7.455 -5.028 1.00 1.25 H new ATOM 0 HG23 THR A 6 -3.824 -5.683 -5.167 1.00 1.25 H new ATOM 104 N TRP A 7 0.915 -6.472 -3.532 1.00 0.14 N ATOM 105 CA TRP A 7 2.316 -6.851 -3.469 1.00 0.13 C ATOM 106 C TRP A 7 2.459 -8.214 -2.796 1.00 0.14 C ATOM 107 O TRP A 7 2.269 -8.331 -1.582 1.00 0.15 O ATOM 108 CB TRP A 7 3.111 -5.796 -2.697 1.00 0.17 C ATOM 109 CG TRP A 7 4.593 -5.911 -2.879 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.344 -5.277 -3.822 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.503 -6.698 -2.103 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.666 -5.621 -3.683 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.790 -6.492 -2.633 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.357 -7.554 -1.010 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.919 -7.115 -2.110 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.479 -8.172 -0.492 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.745 -7.946 -1.040 1.00 0.49 C ATOM 0 H TRP A 7 0.665 -5.682 -2.937 1.00 0.14 H new ATOM 0 HA TRP A 7 2.711 -6.916 -4.483 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.790 -4.805 -3.017 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.876 -5.880 -1.636 1.00 0.17 H new ATOM 0 HD1 TRP A 7 4.956 -4.602 -4.570 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.431 -5.283 -4.267 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.384 -7.730 -0.577 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.898 -6.947 -2.535 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 6.376 -8.841 0.350 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.604 -8.439 -0.608 1.00 0.49 H new ATOM 142 N CYS A 9 1.870 -11.540 -1.029 1.00 0.16 N ATOM 143 CA CYS A 9 0.711 -11.882 -0.201 1.00 0.17 C ATOM 144 C CYS A 9 0.429 -10.819 0.859 1.00 0.17 C ATOM 145 O CYS A 9 0.029 -11.137 1.980 1.00 0.29 O ATOM 146 CB CYS A 9 1.090 -13.213 0.458 1.00 0.26 C ATOM 147 SG CYS A 9 2.869 -13.370 0.501 1.00 0.34 S ATOM 0 HA CYS A 9 -0.199 -11.947 -0.797 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.686 -13.259 1.469 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.654 -14.043 -0.098 1.00 0.26 H new ATOM 0 HG CYS A 9 3.404 -12.447 -0.242 1.00 0.34 H new ATOM 151 N CYS A 10 0.646 -9.555 0.506 1.00 0.10 N ATOM 152 CA CYS A 10 0.369 -8.457 1.417 1.00 0.11 C ATOM 153 C CYS A 10 -1.141 -8.283 1.589 1.00 0.16 C ATOM 154 O CYS A 10 -1.681 -8.548 2.661 1.00 0.23 O ATOM 155 CB CYS A 10 1.015 -7.171 0.902 1.00 0.10 C ATOM 156 SG CYS A 10 0.886 -5.762 2.021 1.00 0.12 S ATOM 0 H CYS A 10 1.012 -9.270 -0.402 1.00 0.10 H new ATOM 0 HA CYS A 10 0.798 -8.686 2.393 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.069 -7.364 0.703 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.555 -6.905 -0.050 1.00 0.10 H new ATOM 0 HG CYS A 10 1.847 -4.922 1.774 1.00 0.12 H new ATOM 161 N GLY A 11 -1.818 -7.859 0.523 1.00 0.18 N ATOM 162 CA GLY A 11 -3.267 -7.744 0.549 1.00 0.26 C ATOM 163 C GLY A 11 -3.774 -6.798 1.621 1.00 0.26 C ATOM 164 O GLY A 11 -4.414 -7.224 2.585 1.00 0.50 O ATOM 0 H GLY A 11 -1.386 -7.592 -0.362 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.615 -7.399 -0.425 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.700 -8.731 0.711 1.00 0.26 H new ATOM 168 N LYS A 12 -3.493 -5.517 1.457 1.00 0.17 N ATOM 169 CA LYS A 12 -3.932 -4.511 2.409 1.00 0.17 C ATOM 170 C LYS A 12 -4.720 -3.430 1.677 1.00 0.13 C ATOM 171 O LYS A 12 -4.268 -2.921 0.655 1.00 0.12 O ATOM 172 CB LYS A 12 -2.720 -3.915 3.129 1.00 0.22 C ATOM 173 CG LYS A 12 -3.068 -3.094 4.355 1.00 0.80 C ATOM 174 CD LYS A 12 -1.820 -2.777 5.162 1.00 0.90 C ATOM 175 CE LYS A 12 -2.137 -1.967 6.409 1.00 1.54 C ATOM 176 NZ LYS A 12 -0.914 -1.681 7.205 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.960 -5.147 0.670 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.581 -4.967 3.156 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -2.053 -4.725 3.425 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -2.168 -3.287 2.429 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.556 -2.168 4.052 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.779 -3.641 4.975 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -1.328 -3.707 5.449 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -1.117 -2.224 4.540 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -2.612 -1.029 6.122 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -2.853 -2.512 7.025 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -1.170 -1.127 8.047 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -0.474 -2.576 7.500 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -0.241 -1.139 6.626 1.00 2.30 H new ATOM 190 N ARG A 13 -5.895 -3.100 2.190 1.00 0.15 N ATOM 191 CA ARG A 13 -6.794 -2.181 1.502 1.00 0.13 C ATOM 192 C ARG A 13 -6.836 -0.820 2.186 1.00 0.11 C ATOM 193 O ARG A 13 -6.795 -0.725 3.412 1.00 0.17 O ATOM 194 CB ARG A 13 -8.206 -2.768 1.436 1.00 0.20 C ATOM 195 CG ARG A 13 -8.289 -4.079 0.675 1.00 0.27 C ATOM 196 CD ARG A 13 -9.696 -4.653 0.719 1.00 0.37 C ATOM 197 NE ARG A 13 -9.798 -5.922 0.001 1.00 1.29 N ATOM 198 CZ ARG A 13 -10.129 -7.079 0.576 1.00 1.74 C ATOM 199 NH1 ARG A 13 -10.325 -7.146 1.889 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -10.245 -8.177 -0.160 1.00 2.85 N ATOM 0 H ARG A 13 -6.250 -3.453 3.079 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.410 -2.042 0.491 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.573 -2.924 2.451 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.869 -2.043 0.965 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.991 -3.920 -0.361 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.588 -4.796 1.103 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -9.994 -4.800 1.757 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -10.393 -3.935 0.286 1.00 0.37 H new ATOM 0 HE ARG A 13 -9.604 -5.923 -1.000 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -10.222 -6.309 2.463 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -10.578 -8.034 2.322 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -10.081 -8.136 -1.166 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -10.498 -9.062 0.280 1.00 2.85 H new ATOM 214 N PHE A 14 -6.916 0.225 1.376 1.00 0.08 N ATOM 215 CA PHE A 14 -6.985 1.594 1.869 1.00 0.07 C ATOM 216 C PHE A 14 -8.132 2.329 1.189 1.00 0.11 C ATOM 217 O PHE A 14 -8.594 1.915 0.124 1.00 0.21 O ATOM 218 CB PHE A 14 -5.668 2.322 1.581 1.00 0.09 C ATOM 219 CG PHE A 14 -4.465 1.588 2.080 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.783 0.713 1.254 1.00 0.13 C ATOM 221 CD2 PHE A 14 -4.020 1.770 3.376 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.677 0.032 1.711 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.914 1.092 3.841 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.243 0.220 3.008 1.00 0.17 C ATOM 0 H PHE A 14 -6.935 0.149 0.359 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.155 1.574 2.945 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.572 2.474 0.506 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.699 3.310 2.041 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.122 0.562 0.240 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.544 2.450 4.031 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.151 -0.647 1.057 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.573 1.243 4.855 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.378 -0.315 3.371 1.00 0.17 H new ATOM 234 N THR A 15 -8.605 3.400 1.814 1.00 0.11 N ATOM 235 CA THR A 15 -9.655 4.224 1.229 1.00 0.13 C ATOM 236 C THR A 15 -9.051 5.428 0.508 1.00 0.14 C ATOM 237 O THR A 15 -9.760 6.192 -0.152 1.00 0.23 O ATOM 238 CB THR A 15 -10.676 4.701 2.296 1.00 0.15 C ATOM 239 OG1 THR A 15 -11.663 5.553 1.700 1.00 1.04 O ATOM 240 CG2 THR A 15 -9.986 5.446 3.431 1.00 1.14 C ATOM 0 H THR A 15 -8.278 3.718 2.726 1.00 0.11 H new ATOM 0 HA THR A 15 -10.190 3.605 0.508 1.00 0.13 H new ATOM 0 HB THR A 15 -11.159 3.814 2.705 1.00 0.15 H new ATOM 0 HG1 THR A 15 -11.280 5.997 0.915 1.00 1.04 H new ATOM 0 HG21 THR A 15 -10.729 5.766 4.161 1.00 1.14 H new ATOM 0 HG22 THR A 15 -9.264 4.787 3.913 1.00 1.14 H new ATOM 0 HG23 THR A 15 -9.470 6.319 3.032 1.00 1.14 H new ATOM 248 N ARG A 16 -7.736 5.585 0.633 1.00 0.12 N ATOM 249 CA ARG A 16 -7.024 6.684 -0.006 1.00 0.15 C ATOM 250 C ARG A 16 -5.825 6.159 -0.790 1.00 0.12 C ATOM 251 O ARG A 16 -5.056 5.328 -0.297 1.00 0.11 O ATOM 252 CB ARG A 16 -6.552 7.696 1.043 1.00 0.24 C ATOM 253 CG ARG A 16 -7.683 8.370 1.796 1.00 0.41 C ATOM 254 CD ARG A 16 -7.160 9.327 2.855 1.00 1.07 C ATOM 255 NE ARG A 16 -6.270 8.661 3.805 1.00 1.91 N ATOM 256 CZ ARG A 16 -6.631 8.281 5.028 1.00 2.74 C ATOM 257 NH1 ARG A 16 -7.867 8.500 5.460 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -5.750 7.689 5.823 1.00 3.72 N ATOM 0 H ARG A 16 -7.140 4.960 1.175 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.708 7.179 -0.695 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.904 7.189 1.758 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -5.949 8.460 0.552 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.315 8.914 1.094 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.309 7.612 2.267 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -6.627 10.146 2.372 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -8.000 9.767 3.393 1.00 1.07 H new ATOM 0 HE ARG A 16 -5.311 8.476 3.511 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -8.545 8.961 4.854 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -8.139 8.207 6.398 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -4.798 7.526 5.497 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -6.025 7.397 6.761 1.00 3.72 H new ATOM 272 N SER A 17 -5.668 6.659 -2.010 1.00 0.15 N ATOM 273 CA SER A 17 -4.596 6.219 -2.891 1.00 0.17 C ATOM 274 C SER A 17 -3.248 6.724 -2.394 1.00 0.16 C ATOM 275 O SER A 17 -2.221 6.071 -2.580 1.00 0.20 O ATOM 276 CB SER A 17 -4.861 6.704 -4.315 1.00 0.24 C ATOM 277 OG SER A 17 -5.200 8.082 -4.331 1.00 0.81 O ATOM 0 H SER A 17 -6.274 7.374 -2.412 1.00 0.15 H new ATOM 0 HA SER A 17 -4.568 5.129 -2.890 1.00 0.17 H new ATOM 0 HB2 SER A 17 -3.977 6.537 -4.930 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.670 6.122 -4.756 1.00 0.24 H new ATOM 0 HG SER A 17 -5.363 8.368 -5.254 1.00 0.81 H new ATOM 283 N ASP A 18 -3.262 7.891 -1.755 1.00 0.16 N ATOM 284 CA ASP A 18 -2.057 8.444 -1.146 1.00 0.22 C ATOM 285 C ASP A 18 -1.587 7.544 -0.015 1.00 0.15 C ATOM 286 O ASP A 18 -0.388 7.388 0.215 1.00 0.16 O ATOM 287 CB ASP A 18 -2.303 9.857 -0.605 1.00 0.34 C ATOM 288 CG ASP A 18 -2.744 10.831 -1.675 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.894 11.271 -2.477 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.945 11.169 -1.718 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.094 8.471 -1.646 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.289 8.500 -1.917 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.063 9.814 0.175 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.389 10.226 -0.140 1.00 0.34 H new ATOM 295 N GLU A 19 -2.548 6.936 0.672 1.00 0.11 N ATOM 296 CA GLU A 19 -2.258 6.045 1.781 1.00 0.10 C ATOM 297 C GLU A 19 -1.672 4.744 1.251 1.00 0.08 C ATOM 298 O GLU A 19 -0.747 4.184 1.839 1.00 0.10 O ATOM 299 CB GLU A 19 -3.532 5.762 2.577 1.00 0.12 C ATOM 300 CG GLU A 19 -3.276 5.194 3.963 1.00 0.17 C ATOM 301 CD GLU A 19 -2.578 6.181 4.875 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.404 5.943 5.223 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.194 7.203 5.238 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.542 7.048 0.475 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.534 6.521 2.442 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.102 6.686 2.673 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.152 5.062 2.016 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.224 4.898 4.411 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.669 4.293 3.876 1.00 0.17 H new ATOM 310 N LEU A 20 -2.222 4.271 0.135 1.00 0.08 N ATOM 311 CA LEU A 20 -1.690 3.091 -0.539 1.00 0.10 C ATOM 312 C LEU A 20 -0.258 3.332 -1.001 1.00 0.10 C ATOM 313 O LEU A 20 0.618 2.505 -0.770 1.00 0.11 O ATOM 314 CB LEU A 20 -2.566 2.707 -1.736 1.00 0.12 C ATOM 315 CG LEU A 20 -1.978 1.616 -2.644 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.798 0.313 -1.879 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.857 1.392 -3.863 1.00 0.20 C ATOM 0 H LEU A 20 -3.035 4.687 -0.320 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.694 2.268 0.176 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.534 2.369 -1.366 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.748 3.599 -2.335 1.00 0.12 H new ATOM 0 HG LEU A 20 -1.000 1.957 -2.982 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.380 -0.444 -2.543 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -1.120 0.474 -1.041 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.764 -0.026 -1.505 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.419 0.615 -4.490 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.852 1.082 -3.542 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -2.932 2.318 -4.433 1.00 0.20 H new ATOM 329 N GLN A 21 -0.026 4.469 -1.647 1.00 0.12 N ATOM 330 CA GLN A 21 1.309 4.819 -2.120 1.00 0.16 C ATOM 331 C GLN A 21 2.277 4.925 -0.942 1.00 0.13 C ATOM 332 O GLN A 21 3.402 4.414 -0.989 1.00 0.14 O ATOM 333 CB GLN A 21 1.263 6.139 -2.891 1.00 0.21 C ATOM 334 CG GLN A 21 2.588 6.518 -3.533 1.00 1.16 C ATOM 335 CD GLN A 21 3.076 5.478 -4.523 1.00 1.70 C ATOM 336 OE1 GLN A 21 3.802 4.552 -4.163 1.00 2.24 O ATOM 337 NE2 GLN A 21 2.673 5.617 -5.775 1.00 2.40 N ATOM 0 H GLN A 21 -0.743 5.163 -1.855 1.00 0.12 H new ATOM 0 HA GLN A 21 1.662 4.035 -2.789 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.500 6.070 -3.666 1.00 0.21 H new ATOM 0 HB3 GLN A 21 0.957 6.935 -2.213 1.00 0.21 H new ATOM 0 HG2 GLN A 21 2.480 7.476 -4.042 1.00 1.16 H new ATOM 0 HG3 GLN A 21 3.339 6.654 -2.755 1.00 1.16 H new ATOM 0 HE21 GLN A 21 2.071 6.399 -6.033 1.00 2.40 H new ATOM 0 HE22 GLN A 21 2.964 4.942 -6.482 1.00 2.40 H new ATOM 346 N ARG A 22 1.818 5.585 0.115 1.00 0.13 N ATOM 347 CA ARG A 22 2.580 5.708 1.349 1.00 0.14 C ATOM 348 C ARG A 22 2.986 4.324 1.847 1.00 0.09 C ATOM 349 O ARG A 22 4.168 4.049 2.063 1.00 0.11 O ATOM 350 CB ARG A 22 1.730 6.425 2.401 1.00 0.21 C ATOM 351 CG ARG A 22 2.419 6.646 3.734 1.00 0.35 C ATOM 352 CD ARG A 22 1.453 7.258 4.736 1.00 0.50 C ATOM 353 NE ARG A 22 2.078 7.526 6.028 1.00 1.17 N ATOM 354 CZ ARG A 22 1.409 7.554 7.180 1.00 1.79 C ATOM 355 NH1 ARG A 22 0.115 7.255 7.210 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 2.038 7.868 8.308 1.00 2.56 N ATOM 0 H ARG A 22 0.910 6.048 0.140 1.00 0.13 H new ATOM 0 HA ARG A 22 3.483 6.289 1.165 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.423 7.392 2.002 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.822 5.847 2.569 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.797 5.698 4.116 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.279 7.302 3.601 1.00 0.35 H new ATOM 0 HD2 ARG A 22 1.055 8.188 4.330 1.00 0.50 H new ATOM 0 HD3 ARG A 22 0.608 6.584 4.878 1.00 0.50 H new ATOM 0 HE ARG A 22 3.083 7.702 6.050 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.370 7.003 6.349 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -0.393 7.278 8.094 1.00 1.82 H new ATOM 0 HH21 ARG A 22 3.034 8.088 8.292 1.00 2.56 H new ATOM 0 HH22 ARG A 22 1.525 7.889 9.189 1.00 2.56 H new ATOM 370 N HIS A 23 1.995 3.449 1.981 1.00 0.07 N ATOM 371 CA HIS A 23 2.223 2.082 2.425 1.00 0.08 C ATOM 372 C HIS A 23 3.182 1.355 1.486 1.00 0.08 C ATOM 373 O HIS A 23 4.089 0.667 1.933 1.00 0.10 O ATOM 374 CB HIS A 23 0.889 1.324 2.513 1.00 0.12 C ATOM 375 CG HIS A 23 1.050 -0.164 2.556 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.190 -0.915 3.720 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.182 -1.035 1.526 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.421 -2.191 3.354 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.421 -2.279 2.049 1.00 0.11 N ATOM 0 H HIS A 23 1.018 3.667 1.786 1.00 0.07 H new ATOM 0 HA HIS A 23 2.678 2.117 3.415 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.353 1.650 3.405 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.272 1.590 1.655 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.129 -0.563 4.676 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.111 -0.791 0.476 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.582 -3.015 4.034 1.00 0.14 H new ATOM 387 N LYS A 24 2.966 1.515 0.187 1.00 0.10 N ATOM 388 CA LYS A 24 3.757 0.822 -0.826 1.00 0.18 C ATOM 389 C LYS A 24 5.248 1.097 -0.648 1.00 0.14 C ATOM 390 O LYS A 24 6.092 0.248 -0.958 1.00 0.16 O ATOM 391 CB LYS A 24 3.308 1.252 -2.225 1.00 0.29 C ATOM 392 CG LYS A 24 3.901 0.420 -3.351 1.00 0.43 C ATOM 393 CD LYS A 24 3.393 -1.011 -3.315 1.00 1.11 C ATOM 394 CE LYS A 24 3.915 -1.822 -4.491 1.00 1.80 C ATOM 395 NZ LYS A 24 3.475 -1.256 -5.792 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.243 2.125 -0.194 1.00 0.10 H new ATOM 0 HA LYS A 24 3.595 -0.249 -0.708 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.221 1.195 -2.279 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.580 2.296 -2.377 1.00 0.29 H new ATOM 0 HG2 LYS A 24 3.649 0.872 -4.310 1.00 0.43 H new ATOM 0 HG3 LYS A 24 4.988 0.423 -3.273 1.00 0.43 H new ATOM 0 HD2 LYS A 24 3.701 -1.483 -2.382 1.00 1.11 H new ATOM 0 HD3 LYS A 24 2.303 -1.011 -3.328 1.00 1.11 H new ATOM 0 HE2 LYS A 24 5.004 -1.851 -4.457 1.00 1.80 H new ATOM 0 HE3 LYS A 24 3.566 -2.851 -4.406 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 3.595 -1.969 -6.539 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 2.473 -0.984 -5.731 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 4.048 -0.418 -6.018 1.00 2.17 H new ATOM 409 N ARG A 25 5.569 2.273 -0.111 1.00 0.14 N ATOM 410 CA ARG A 25 6.962 2.656 0.101 1.00 0.18 C ATOM 411 C ARG A 25 7.651 1.770 1.139 1.00 0.10 C ATOM 412 O ARG A 25 8.868 1.834 1.300 1.00 0.14 O ATOM 413 CB ARG A 25 7.068 4.124 0.502 1.00 0.33 C ATOM 414 CG ARG A 25 6.717 5.083 -0.623 1.00 0.48 C ATOM 415 CD ARG A 25 6.902 6.527 -0.195 1.00 0.65 C ATOM 416 NE ARG A 25 6.619 7.467 -1.278 1.00 1.51 N ATOM 417 CZ ARG A 25 6.202 8.718 -1.082 1.00 1.93 C ATOM 418 NH1 ARG A 25 5.990 9.164 0.150 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 6.000 9.521 -2.117 1.00 3.06 N ATOM 0 H ARG A 25 4.887 2.973 0.183 1.00 0.14 H new ATOM 0 HA ARG A 25 7.479 2.512 -0.848 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.407 4.311 1.348 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.084 4.328 0.840 1.00 0.33 H new ATOM 0 HG2 ARG A 25 7.344 4.875 -1.490 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.684 4.922 -0.931 1.00 0.48 H new ATOM 0 HD2 ARG A 25 6.246 6.740 0.649 1.00 0.65 H new ATOM 0 HD3 ARG A 25 7.925 6.673 0.152 1.00 0.65 H new ATOM 0 HE ARG A 25 6.748 7.148 -2.238 1.00 1.51 H new ATOM 0 HH11 ARG A 25 6.146 8.549 0.949 1.00 1.52 H new ATOM 0 HH12 ARG A 25 5.671 10.121 0.298 1.00 1.52 H new ATOM 0 HH21 ARG A 25 6.164 9.182 -3.065 1.00 3.06 H new ATOM 0 HH22 ARG A 25 5.681 10.478 -1.965 1.00 3.06 H new ATOM 433 N THR A 26 6.881 0.945 1.840 1.00 0.09 N ATOM 434 CA THR A 26 7.457 -0.006 2.779 1.00 0.14 C ATOM 435 C THR A 26 8.099 -1.168 2.024 1.00 0.15 C ATOM 436 O THR A 26 9.103 -1.734 2.463 1.00 0.24 O ATOM 437 CB THR A 26 6.408 -0.559 3.767 1.00 0.22 C ATOM 438 OG1 THR A 26 5.375 -1.258 3.058 1.00 0.24 O ATOM 439 CG2 THR A 26 5.787 0.557 4.598 1.00 0.26 C ATOM 0 H THR A 26 5.863 0.916 1.776 1.00 0.09 H new ATOM 0 HA THR A 26 8.212 0.530 3.354 1.00 0.14 H new ATOM 0 HB THR A 26 6.919 -1.248 4.439 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.664 -0.630 2.813 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.053 0.134 5.284 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.566 1.063 5.168 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.297 1.273 3.938 1.00 0.26 H new ATOM 447 N HIS A 27 7.517 -1.511 0.875 1.00 0.13 N ATOM 448 CA HIS A 27 8.054 -2.574 0.036 1.00 0.17 C ATOM 449 C HIS A 27 9.134 -2.010 -0.879 1.00 0.19 C ATOM 450 O HIS A 27 10.156 -2.652 -1.126 1.00 0.29 O ATOM 451 CB HIS A 27 6.963 -3.223 -0.823 1.00 0.18 C ATOM 452 CG HIS A 27 5.766 -3.725 -0.069 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.780 -4.781 0.842 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.478 -3.312 -0.141 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.515 -4.967 1.274 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.724 -4.100 0.701 1.00 0.14 N ATOM 0 H HIS A 27 6.675 -1.067 0.507 1.00 0.13 H new ATOM 0 HA HIS A 27 8.472 -3.335 0.694 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.627 -2.497 -1.564 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.403 -4.057 -1.370 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.599 -5.316 1.130 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.106 -2.504 -0.753 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.204 -5.718 1.985 1.00 0.18 H new