USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, 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 -142:sc= 0.697 USER MOD Set 1.2: A 10 CYS SG : rot -158:sc= 0.34 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.795 K(o=0.45,f=-0.6) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.208 K(o=0.45,f=-0.29) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= -0.0021 (180deg=-0.117) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0255 USER MOD Single : A 21 GLN : amide:sc= -0.593 K(o=-0.59,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -84:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 1.577 -4.462 0.795 1.00 0.16 N ATOM 81 CA CYS A 5 0.153 -4.515 1.060 1.00 0.19 C ATOM 82 C CYS A 5 -0.238 -5.938 1.432 1.00 0.26 C ATOM 83 O CYS A 5 0.069 -6.887 0.708 1.00 0.38 O ATOM 84 CB CYS A 5 -0.654 -4.036 -0.148 1.00 0.25 C ATOM 85 SG CYS A 5 -2.414 -4.423 -0.035 1.00 0.26 S ATOM 0 HA CYS A 5 -0.073 -3.847 1.891 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.533 -2.958 -0.252 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.247 -4.491 -1.051 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.861 -4.757 -1.209 1.00 0.26 H new ATOM 90 N THR A 6 -0.905 -6.084 2.562 1.00 0.37 N ATOM 91 CA THR A 6 -1.241 -7.397 3.078 1.00 0.52 C ATOM 92 C THR A 6 -2.735 -7.672 2.965 1.00 0.45 C ATOM 93 O THR A 6 -3.248 -8.624 3.553 1.00 0.57 O ATOM 94 CB THR A 6 -0.784 -7.541 4.542 1.00 0.76 C ATOM 95 OG1 THR A 6 -1.247 -6.428 5.319 1.00 1.70 O ATOM 96 CG2 THR A 6 0.733 -7.619 4.623 1.00 1.00 C ATOM 0 H THR A 6 -1.225 -5.307 3.141 1.00 0.37 H new ATOM 0 HA THR A 6 -0.714 -8.133 2.471 1.00 0.52 H new ATOM 0 HB THR A 6 -1.209 -8.462 4.942 1.00 0.76 H new ATOM 0 HG1 THR A 6 -0.952 -6.532 6.248 1.00 1.70 H new ATOM 0 HG21 THR A 6 1.037 -7.720 5.665 1.00 1.00 H new ATOM 0 HG22 THR A 6 1.084 -8.482 4.057 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.167 -6.710 4.205 1.00 1.00 H new ATOM 104 N TRP A 7 -3.428 -6.845 2.197 1.00 0.34 N ATOM 105 CA TRP A 7 -4.855 -7.015 1.994 1.00 0.42 C ATOM 106 C TRP A 7 -5.111 -8.185 1.050 1.00 0.51 C ATOM 107 O TRP A 7 -4.557 -8.224 -0.049 1.00 0.54 O ATOM 108 CB TRP A 7 -5.470 -5.736 1.420 1.00 0.47 C ATOM 109 CG TRP A 7 -6.966 -5.788 1.313 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.864 -5.312 2.218 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.738 -6.351 0.242 1.00 0.83 C ATOM 112 NE1 TRP A 7 -9.144 -5.535 1.778 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.093 -6.172 0.568 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.414 -6.986 -0.959 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.122 -6.605 -0.264 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -8.435 -7.414 -1.781 1.00 1.12 C ATOM 117 CH2 TRP A 7 -9.774 -7.221 -1.432 1.00 1.26 C ATOM 0 H TRP A 7 -3.023 -6.049 1.704 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.321 -7.224 2.957 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -5.188 -4.892 2.049 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.049 -5.551 0.432 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -7.606 -4.828 3.149 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.996 -5.269 2.273 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.382 -7.139 -1.239 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.158 -6.459 0.005 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -8.195 -7.907 -2.711 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -10.550 -7.566 -2.100 1.00 1.26 H new ATOM 142 N GLY A 9 -5.200 -11.035 -1.365 1.00 0.77 N ATOM 143 CA GLY A 9 -4.092 -11.559 -2.141 1.00 0.83 C ATOM 144 C GLY A 9 -3.393 -10.455 -2.903 1.00 0.70 C ATOM 145 O GLY A 9 -2.636 -10.702 -3.844 1.00 0.78 O ATOM 0 HA2 GLY A 9 -3.382 -12.054 -1.479 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -4.457 -12.313 -2.839 1.00 0.83 H new ATOM 149 N CYS A 10 -3.661 -9.229 -2.488 1.00 0.55 N ATOM 150 CA CYS A 10 -3.090 -8.050 -3.107 1.00 0.44 C ATOM 151 C CYS A 10 -1.690 -7.790 -2.546 1.00 0.48 C ATOM 152 O CYS A 10 -1.450 -6.793 -1.867 1.00 0.94 O ATOM 153 CB CYS A 10 -4.019 -6.859 -2.854 1.00 0.34 C ATOM 154 SG CYS A 10 -3.468 -5.296 -3.562 1.00 0.33 S ATOM 0 H CYS A 10 -4.285 -9.025 -1.707 1.00 0.55 H new ATOM 0 HA CYS A 10 -2.994 -8.200 -4.182 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.004 -7.095 -3.256 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.136 -6.731 -1.778 1.00 0.34 H new ATOM 0 HG CYS A 10 -4.027 -4.310 -2.925 1.00 0.33 H new ATOM 159 N GLY A 11 -0.770 -8.701 -2.835 1.00 0.40 N ATOM 160 CA GLY A 11 0.572 -8.613 -2.291 1.00 0.34 C ATOM 161 C GLY A 11 1.476 -7.686 -3.082 1.00 0.30 C ATOM 162 O GLY A 11 2.518 -8.105 -3.587 1.00 0.43 O ATOM 0 H GLY A 11 -0.931 -9.505 -3.441 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.517 -8.264 -1.260 1.00 0.34 H new ATOM 0 HA3 GLY A 11 1.014 -9.609 -2.268 1.00 0.34 H new ATOM 166 N LYS A 12 1.080 -6.428 -3.192 1.00 0.25 N ATOM 167 CA LYS A 12 1.884 -5.431 -3.882 1.00 0.25 C ATOM 168 C LYS A 12 2.887 -4.808 -2.916 1.00 0.19 C ATOM 169 O LYS A 12 2.520 -4.367 -1.827 1.00 0.20 O ATOM 170 CB LYS A 12 0.982 -4.359 -4.506 1.00 0.32 C ATOM 171 CG LYS A 12 1.728 -3.341 -5.351 1.00 0.37 C ATOM 172 CD LYS A 12 0.768 -2.540 -6.221 1.00 0.63 C ATOM 173 CE LYS A 12 1.479 -1.436 -6.991 1.00 0.95 C ATOM 174 NZ LYS A 12 2.609 -1.947 -7.811 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.203 -6.072 -2.811 1.00 0.25 H new ATOM 0 HA LYS A 12 2.438 -5.915 -4.686 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.229 -4.847 -5.124 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.451 -3.837 -3.710 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.286 -2.665 -4.703 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.456 -3.851 -5.982 1.00 0.37 H new ATOM 0 HD2 LYS A 12 0.271 -3.209 -6.923 1.00 0.63 H new ATOM 0 HD3 LYS A 12 -0.009 -2.102 -5.594 1.00 0.63 H new ATOM 0 HE2 LYS A 12 0.763 -0.932 -7.640 1.00 0.95 H new ATOM 0 HE3 LYS A 12 1.853 -0.691 -6.289 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 2.983 -1.179 -8.404 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 3.361 -2.298 -7.185 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 2.274 -2.722 -8.419 1.00 1.57 H new ATOM 188 N ARG A 13 4.151 -4.792 -3.313 1.00 0.19 N ATOM 189 CA ARG A 13 5.219 -4.315 -2.445 1.00 0.17 C ATOM 190 C ARG A 13 5.668 -2.917 -2.843 1.00 0.14 C ATOM 191 O ARG A 13 5.787 -2.603 -4.030 1.00 0.22 O ATOM 192 CB ARG A 13 6.405 -5.279 -2.480 1.00 0.25 C ATOM 193 CG ARG A 13 6.048 -6.682 -2.024 1.00 0.35 C ATOM 194 CD ARG A 13 7.259 -7.600 -2.008 1.00 0.46 C ATOM 195 NE ARG A 13 6.910 -8.949 -1.565 1.00 1.40 N ATOM 196 CZ ARG A 13 7.508 -9.584 -0.557 1.00 1.98 C ATOM 197 NH1 ARG A 13 8.512 -9.011 0.101 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 7.108 -10.799 -0.212 1.00 3.11 N ATOM 0 H ARG A 13 4.463 -5.104 -4.232 1.00 0.19 H new ATOM 0 HA ARG A 13 4.829 -4.270 -1.428 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.799 -5.323 -3.495 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.201 -4.889 -1.845 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.612 -6.639 -1.026 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.288 -7.096 -2.686 1.00 0.35 H new ATOM 0 HD2 ARG A 13 7.694 -7.646 -3.006 1.00 0.46 H new ATOM 0 HD3 ARG A 13 8.021 -7.186 -1.347 1.00 0.46 H new ATOM 0 HE ARG A 13 6.161 -9.435 -2.059 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.830 -8.079 -0.165 1.00 1.93 H new ATOM 0 HH12 ARG A 13 8.964 -9.504 0.871 1.00 1.93 H new ATOM 0 HH21 ARG A 13 6.344 -11.247 -0.717 1.00 3.11 H new ATOM 0 HH22 ARG A 13 7.564 -11.286 0.559 1.00 3.11 H new ATOM 212 N PHE A 14 5.909 -2.080 -1.847 1.00 0.13 N ATOM 213 CA PHE A 14 6.300 -0.700 -2.073 1.00 0.15 C ATOM 214 C PHE A 14 7.619 -0.392 -1.379 1.00 0.18 C ATOM 215 O PHE A 14 8.035 -1.105 -0.462 1.00 0.32 O ATOM 216 CB PHE A 14 5.214 0.233 -1.554 1.00 0.20 C ATOM 217 CG PHE A 14 3.888 -0.004 -2.204 1.00 0.20 C ATOM 218 CD1 PHE A 14 2.966 -0.867 -1.636 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.571 0.622 -3.393 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.753 -1.100 -2.246 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.359 0.396 -4.005 1.00 0.27 C ATOM 222 CZ PHE A 14 1.449 -0.466 -3.431 1.00 0.29 C ATOM 0 H PHE A 14 5.839 -2.338 -0.863 1.00 0.13 H new ATOM 0 HA PHE A 14 6.430 -0.548 -3.144 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.114 0.103 -0.476 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.517 1.266 -1.723 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.200 -1.362 -0.705 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.282 1.296 -3.848 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.042 -1.778 -1.797 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.121 0.893 -4.934 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.498 -0.644 -3.910 1.00 0.29 H new ATOM 232 N THR A 15 8.268 0.674 -1.821 1.00 0.14 N ATOM 233 CA THR A 15 9.565 1.053 -1.296 1.00 0.17 C ATOM 234 C THR A 15 9.425 2.197 -0.297 1.00 0.17 C ATOM 235 O THR A 15 10.244 2.354 0.612 1.00 0.32 O ATOM 236 CB THR A 15 10.508 1.468 -2.443 1.00 0.27 C ATOM 237 OG1 THR A 15 10.435 0.495 -3.497 1.00 1.05 O ATOM 238 CG2 THR A 15 11.947 1.589 -1.958 1.00 1.06 C ATOM 0 H THR A 15 7.912 1.295 -2.548 1.00 0.14 H new ATOM 0 HA THR A 15 9.991 0.191 -0.783 1.00 0.17 H new ATOM 0 HB THR A 15 10.191 2.443 -2.812 1.00 0.27 H new ATOM 0 HG1 THR A 15 11.033 0.759 -4.228 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.588 1.883 -2.789 1.00 1.06 H new ATOM 0 HG22 THR A 15 12.004 2.342 -1.172 1.00 1.06 H new ATOM 0 HG23 THR A 15 12.280 0.629 -1.565 1.00 1.06 H new ATOM 246 N ARG A 16 8.381 2.995 -0.470 1.00 0.16 N ATOM 247 CA ARG A 16 8.096 4.089 0.442 1.00 0.19 C ATOM 248 C ARG A 16 6.731 3.898 1.089 1.00 0.12 C ATOM 249 O ARG A 16 5.782 3.425 0.455 1.00 0.13 O ATOM 250 CB ARG A 16 8.144 5.422 -0.306 1.00 0.34 C ATOM 251 CG ARG A 16 9.534 5.811 -0.766 1.00 0.50 C ATOM 252 CD ARG A 16 9.506 7.071 -1.610 1.00 0.95 C ATOM 253 NE ARG A 16 10.844 7.609 -1.832 1.00 1.65 N ATOM 254 CZ ARG A 16 11.300 8.023 -3.013 1.00 2.28 C ATOM 255 NH1 ARG A 16 10.546 7.916 -4.102 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 12.516 8.542 -3.101 1.00 3.20 N ATOM 0 H ARG A 16 7.716 2.903 -1.238 1.00 0.16 H new ATOM 0 HA ARG A 16 8.853 4.097 1.226 1.00 0.19 H new ATOM 0 HB2 ARG A 16 7.486 5.366 -1.173 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.752 6.206 0.341 1.00 0.34 H new ATOM 0 HG2 ARG A 16 10.176 5.967 0.101 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.970 4.995 -1.342 1.00 0.50 H new ATOM 0 HD2 ARG A 16 9.038 6.854 -2.570 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.890 7.823 -1.118 1.00 0.95 H new ATOM 0 HE ARG A 16 11.471 7.672 -1.030 1.00 1.65 H new ATOM 0 HH11 ARG A 16 9.611 7.514 -4.037 1.00 2.39 H new ATOM 0 HH12 ARG A 16 10.903 8.235 -5.003 1.00 2.39 H new ATOM 0 HH21 ARG A 16 13.098 8.623 -2.267 1.00 3.20 H new ATOM 0 HH22 ARG A 16 12.870 8.861 -4.003 1.00 3.20 H new ATOM 270 N SER A 17 6.640 4.273 2.360 1.00 0.13 N ATOM 271 CA SER A 17 5.424 4.086 3.135 1.00 0.14 C ATOM 272 C SER A 17 4.285 4.946 2.602 1.00 0.13 C ATOM 273 O SER A 17 3.120 4.593 2.747 1.00 0.18 O ATOM 274 CB SER A 17 5.695 4.398 4.607 1.00 0.23 C ATOM 275 OG SER A 17 6.467 5.580 4.747 1.00 1.25 O ATOM 0 H SER A 17 7.402 4.712 2.877 1.00 0.13 H new ATOM 0 HA SER A 17 5.115 3.045 3.042 1.00 0.14 H new ATOM 0 HB2 SER A 17 4.750 4.513 5.137 1.00 0.23 H new ATOM 0 HB3 SER A 17 6.219 3.561 5.068 1.00 0.23 H new ATOM 0 HG SER A 17 6.624 5.757 5.698 1.00 1.25 H new ATOM 281 N ASP A 18 4.622 6.073 1.983 1.00 0.15 N ATOM 282 CA ASP A 18 3.613 6.934 1.365 1.00 0.23 C ATOM 283 C ASP A 18 2.955 6.225 0.191 1.00 0.19 C ATOM 284 O ASP A 18 1.762 6.385 -0.053 1.00 0.21 O ATOM 285 CB ASP A 18 4.220 8.257 0.896 1.00 0.38 C ATOM 286 CG ASP A 18 3.184 9.166 0.258 1.00 1.26 C ATOM 287 OD1 ASP A 18 3.163 9.283 -0.987 1.00 1.91 O ATOM 288 OD2 ASP A 18 2.378 9.767 1.001 1.00 2.04 O1- ATOM 0 H ASP A 18 5.580 6.412 1.895 1.00 0.15 H new ATOM 0 HA ASP A 18 2.859 7.152 2.121 1.00 0.23 H new ATOM 0 HB2 ASP A 18 4.676 8.767 1.744 1.00 0.38 H new ATOM 0 HB3 ASP A 18 5.016 8.056 0.179 1.00 0.38 H new ATOM 293 N GLU A 19 3.739 5.421 -0.516 1.00 0.18 N ATOM 294 CA GLU A 19 3.229 4.658 -1.642 1.00 0.20 C ATOM 295 C GLU A 19 2.203 3.645 -1.158 1.00 0.12 C ATOM 296 O GLU A 19 1.138 3.486 -1.759 1.00 0.14 O ATOM 297 CB GLU A 19 4.365 3.934 -2.364 1.00 0.29 C ATOM 298 CG GLU A 19 5.432 4.850 -2.937 1.00 0.49 C ATOM 299 CD GLU A 19 6.551 4.079 -3.612 1.00 1.62 C ATOM 300 OE1 GLU A 19 7.148 3.188 -2.965 1.00 2.45 O ATOM 301 OE2 GLU A 19 6.843 4.368 -4.792 1.00 2.12 O1- ATOM 0 H GLU A 19 4.732 5.282 -0.327 1.00 0.18 H new ATOM 0 HA GLU A 19 2.757 5.349 -2.340 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.836 3.239 -1.669 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.943 3.338 -3.173 1.00 0.29 H new ATOM 0 HG2 GLU A 19 4.976 5.529 -3.657 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.847 5.464 -2.138 1.00 0.49 H new ATOM 308 N LEU A 20 2.530 2.973 -0.058 1.00 0.11 N ATOM 309 CA LEU A 20 1.631 1.994 0.539 1.00 0.12 C ATOM 310 C LEU A 20 0.395 2.675 1.125 1.00 0.11 C ATOM 311 O LEU A 20 -0.714 2.176 0.973 1.00 0.14 O ATOM 312 CB LEU A 20 2.357 1.175 1.611 1.00 0.15 C ATOM 313 CG LEU A 20 1.476 0.213 2.419 1.00 0.18 C ATOM 314 CD1 LEU A 20 0.777 -0.784 1.504 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.307 -0.522 3.460 1.00 0.22 C ATOM 0 H LEU A 20 3.414 3.090 0.438 1.00 0.11 H new ATOM 0 HA LEU A 20 1.302 1.314 -0.247 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.147 0.599 1.130 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.842 1.864 2.303 1.00 0.15 H new ATOM 0 HG LEU A 20 0.714 0.802 2.930 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.159 -1.454 2.101 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.148 -0.247 0.794 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.523 -1.365 0.962 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.667 -1.200 4.024 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.091 -1.093 2.963 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.759 0.200 4.140 1.00 0.22 H new ATOM 327 N GLN A 21 0.587 3.816 1.786 1.00 0.12 N ATOM 328 CA GLN A 21 -0.533 4.586 2.323 1.00 0.15 C ATOM 329 C GLN A 21 -1.487 4.984 1.204 1.00 0.13 C ATOM 330 O GLN A 21 -2.702 4.788 1.302 1.00 0.14 O ATOM 331 CB GLN A 21 -0.039 5.842 3.043 1.00 0.19 C ATOM 332 CG GLN A 21 0.658 5.572 4.367 1.00 0.24 C ATOM 333 CD GLN A 21 1.197 6.843 4.992 1.00 0.30 C ATOM 334 OE1 GLN A 21 0.507 7.518 5.757 1.00 1.10 O ATOM 335 NE2 GLN A 21 2.435 7.180 4.667 1.00 1.20 N ATOM 0 H GLN A 21 1.504 4.226 1.962 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.059 3.955 3.040 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.648 6.376 2.387 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.888 6.502 3.221 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.041 5.097 5.055 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.476 4.870 4.210 1.00 0.24 H new ATOM 0 HE21 GLN A 21 2.973 6.593 4.029 1.00 1.20 H new ATOM 0 HE22 GLN A 21 2.851 8.027 5.054 1.00 1.20 H new ATOM 344 N ARG A 22 -0.916 5.538 0.143 1.00 0.13 N ATOM 345 CA ARG A 22 -1.673 5.935 -1.035 1.00 0.15 C ATOM 346 C ARG A 22 -2.447 4.745 -1.580 1.00 0.13 C ATOM 347 O ARG A 22 -3.647 4.828 -1.835 1.00 0.17 O ATOM 348 CB ARG A 22 -0.713 6.463 -2.101 1.00 0.24 C ATOM 349 CG ARG A 22 -1.388 7.146 -3.276 1.00 0.88 C ATOM 350 CD ARG A 22 -0.361 7.521 -4.333 1.00 1.15 C ATOM 351 NE ARG A 22 0.806 8.171 -3.739 1.00 2.03 N ATOM 352 CZ ARG A 22 1.965 8.352 -4.364 1.00 2.63 C ATOM 353 NH1 ARG A 22 2.100 8.012 -5.640 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 2.992 8.880 -3.708 1.00 3.55 N ATOM 0 H ARG A 22 0.085 5.725 0.075 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.379 6.719 -0.763 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.025 7.168 -1.634 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.114 5.633 -2.475 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -2.138 6.484 -3.708 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -1.910 8.040 -2.934 1.00 0.88 H new ATOM 0 HD2 ARG A 22 -0.046 6.626 -4.870 1.00 1.15 H new ATOM 0 HD3 ARG A 22 -0.817 8.188 -5.065 1.00 1.15 H new ATOM 0 HE ARG A 22 0.725 8.509 -2.780 1.00 2.03 H new ATOM 0 HH11 ARG A 22 1.312 7.609 -6.147 1.00 2.75 H new ATOM 0 HH12 ARG A 22 2.992 8.154 -6.114 1.00 2.75 H new ATOM 0 HH21 ARG A 22 2.890 9.145 -2.728 1.00 3.55 H new ATOM 0 HH22 ARG A 22 3.883 9.021 -4.184 1.00 3.55 H new ATOM 368 N HIS A 23 -1.742 3.634 -1.728 1.00 0.11 N ATOM 369 CA HIS A 23 -2.325 2.406 -2.238 1.00 0.11 C ATOM 370 C HIS A 23 -3.459 1.916 -1.339 1.00 0.10 C ATOM 371 O HIS A 23 -4.532 1.566 -1.821 1.00 0.11 O ATOM 372 CB HIS A 23 -1.238 1.336 -2.363 1.00 0.15 C ATOM 373 CG HIS A 23 -1.769 -0.025 -2.676 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.864 -0.551 -3.958 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.270 -0.968 -1.838 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.421 -1.769 -3.857 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.672 -2.036 -2.602 1.00 0.16 N ATOM 0 H HIS A 23 -0.751 3.560 -1.498 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.749 2.606 -3.222 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.538 1.632 -3.144 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.675 1.291 -1.430 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.565 -0.095 -4.820 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.340 -0.892 -0.763 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.630 -2.428 -4.687 1.00 0.17 H new ATOM 385 N LYS A 24 -3.210 1.901 -0.035 1.00 0.12 N ATOM 386 CA LYS A 24 -4.174 1.409 0.946 1.00 0.17 C ATOM 387 C LYS A 24 -5.505 2.155 0.839 1.00 0.16 C ATOM 388 O LYS A 24 -6.562 1.617 1.184 1.00 0.20 O ATOM 389 CB LYS A 24 -3.587 1.556 2.357 1.00 0.25 C ATOM 390 CG LYS A 24 -4.478 1.047 3.482 1.00 0.80 C ATOM 391 CD LYS A 24 -4.607 -0.471 3.475 1.00 1.05 C ATOM 392 CE LYS A 24 -5.348 -0.967 4.709 1.00 1.87 C ATOM 393 NZ LYS A 24 -5.495 -2.446 4.723 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.335 2.229 0.374 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.371 0.356 0.743 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.637 1.022 2.396 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.368 2.609 2.535 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -4.071 1.370 4.440 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -5.468 1.494 3.389 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -5.137 -0.789 2.577 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -3.616 -0.923 3.437 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -4.813 -0.649 5.604 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -6.335 -0.506 4.747 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -6.005 -2.736 5.582 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -6.029 -2.750 3.884 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -4.554 -2.889 4.714 1.00 2.20 H new ATOM 407 N ARG A 25 -5.453 3.384 0.331 1.00 0.16 N ATOM 408 CA ARG A 25 -6.655 4.190 0.147 1.00 0.21 C ATOM 409 C ARG A 25 -7.644 3.511 -0.798 1.00 0.14 C ATOM 410 O ARG A 25 -8.840 3.789 -0.752 1.00 0.20 O ATOM 411 CB ARG A 25 -6.296 5.574 -0.394 1.00 0.35 C ATOM 412 CG ARG A 25 -5.489 6.416 0.579 1.00 0.48 C ATOM 413 CD ARG A 25 -5.142 7.776 -0.011 1.00 0.65 C ATOM 414 NE ARG A 25 -4.394 8.607 0.932 1.00 1.61 N ATOM 415 CZ ARG A 25 -3.537 9.562 0.570 1.00 2.01 C ATOM 416 NH1 ARG A 25 -3.325 9.819 -0.717 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -2.900 10.264 1.498 1.00 3.16 N ATOM 0 H ARG A 25 -4.590 3.843 0.039 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.129 4.296 1.123 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.729 5.458 -1.318 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.213 6.105 -0.647 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.056 6.552 1.500 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.572 5.889 0.844 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.554 7.638 -0.918 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -6.058 8.290 -0.300 1.00 0.65 H new ATOM 0 HE ARG A 25 -4.537 8.446 1.929 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -3.819 9.285 -1.432 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -2.669 10.551 -0.990 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -3.066 10.073 2.486 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -2.244 10.995 1.224 1.00 3.16 H new ATOM 431 N THR A 26 -7.144 2.618 -1.649 1.00 0.12 N ATOM 432 CA THR A 26 -8.003 1.902 -2.582 1.00 0.19 C ATOM 433 C THR A 26 -8.873 0.890 -1.848 1.00 0.21 C ATOM 434 O THR A 26 -10.040 0.700 -2.190 1.00 0.30 O ATOM 435 CB THR A 26 -7.197 1.177 -3.683 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.312 0.206 -3.103 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.397 2.166 -4.514 1.00 0.35 C ATOM 0 H THR A 26 -6.155 2.376 -1.710 1.00 0.12 H new ATOM 0 HA THR A 26 -8.634 2.651 -3.061 1.00 0.19 H new ATOM 0 HB THR A 26 -7.908 0.669 -4.335 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.482 0.646 -2.823 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.839 1.629 -5.281 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.075 2.875 -4.988 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.702 2.704 -3.870 1.00 0.35 H new ATOM 445 N HIS A 27 -8.302 0.251 -0.829 1.00 0.19 N ATOM 446 CA HIS A 27 -9.028 -0.745 -0.051 1.00 0.26 C ATOM 447 C HIS A 27 -9.887 -0.069 1.008 1.00 0.32 C ATOM 448 O HIS A 27 -10.927 -0.596 1.413 1.00 0.43 O ATOM 449 CB HIS A 27 -8.061 -1.723 0.624 1.00 0.26 C ATOM 450 CG HIS A 27 -7.147 -2.445 -0.320 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.576 -3.290 -1.339 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.790 -2.457 -0.371 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.482 -3.779 -1.956 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.407 -3.295 -1.397 1.00 0.22 N ATOM 0 H HIS A 27 -7.341 0.406 -0.525 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.669 -1.300 -0.735 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.457 -1.176 1.347 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.639 -2.458 1.183 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.545 -3.502 -1.577 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.126 -1.906 0.279 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.493 -4.468 -2.788 1.00 0.25 H new