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= 0.379 USER MOD Set 1.2: A 10 CYS SG : rot 158:sc= 0.488 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.796 K(o=0.27,f=-0.8) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.201 K(o=0.27,f=-0.91) USER MOD Single : A 6 THR OG1 : rot -42:sc= 0.775 USER MOD Single : A 9 CYS SG : rot -18:sc= 0.559 USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= -0.0227 (180deg=-0.291) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0528 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -88:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.180 -3.211 -1.823 1.00 0.07 N ATOM 81 CA CYS A 5 -1.810 -3.569 -2.125 1.00 0.08 C ATOM 82 C CYS A 5 -1.725 -5.045 -2.497 1.00 0.13 C ATOM 83 O CYS A 5 -1.899 -5.923 -1.645 1.00 0.17 O ATOM 84 CB CYS A 5 -0.906 -3.277 -0.930 1.00 0.09 C ATOM 85 SG CYS A 5 0.792 -3.837 -1.158 1.00 0.11 S ATOM 0 HA CYS A 5 -1.472 -2.970 -2.971 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -0.904 -2.204 -0.740 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.322 -3.756 -0.044 1.00 0.09 H new ATOM 0 HG CYS A 5 1.136 -4.596 -0.160 1.00 0.11 H new ATOM 90 N THR A 6 -1.458 -5.309 -3.766 1.00 0.19 N ATOM 91 CA THR A 6 -1.405 -6.671 -4.270 1.00 0.27 C ATOM 92 C THR A 6 0.046 -7.160 -4.357 1.00 0.28 C ATOM 93 O THR A 6 0.390 -8.004 -5.189 1.00 0.55 O ATOM 94 CB THR A 6 -2.106 -6.777 -5.650 1.00 0.36 C ATOM 95 OG1 THR A 6 -2.136 -8.137 -6.104 1.00 1.49 O ATOM 96 CG2 THR A 6 -1.415 -5.906 -6.692 1.00 1.25 C ATOM 0 H THR A 6 -1.274 -4.593 -4.469 1.00 0.19 H new ATOM 0 HA THR A 6 -1.940 -7.313 -3.570 1.00 0.27 H new ATOM 0 HB THR A 6 -3.128 -6.421 -5.522 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.270 -8.560 -5.927 1.00 1.49 H new ATOM 0 HG21 THR A 6 -1.931 -6.003 -7.647 1.00 1.25 H new ATOM 0 HG22 THR A 6 -1.440 -4.865 -6.370 1.00 1.25 H new ATOM 0 HG23 THR A 6 -0.379 -6.226 -6.805 1.00 1.25 H new ATOM 104 N TRP A 7 0.897 -6.623 -3.491 1.00 0.14 N ATOM 105 CA TRP A 7 2.290 -7.037 -3.429 1.00 0.13 C ATOM 106 C TRP A 7 2.394 -8.425 -2.805 1.00 0.14 C ATOM 107 O TRP A 7 2.228 -8.573 -1.594 1.00 0.15 O ATOM 108 CB TRP A 7 3.104 -6.036 -2.606 1.00 0.17 C ATOM 109 CG TRP A 7 4.588 -6.226 -2.719 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.411 -5.641 -3.632 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.426 -7.046 -1.893 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.708 -6.042 -3.427 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.743 -6.904 -2.364 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.192 -7.885 -0.800 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.819 -7.568 -1.780 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.261 -8.541 -0.223 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.559 -8.380 -0.713 1.00 0.49 C ATOM 0 H TRP A 7 0.644 -5.897 -2.820 1.00 0.14 H new ATOM 0 HA TRP A 7 2.691 -7.069 -4.442 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.851 -5.025 -2.926 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.815 -6.120 -1.558 1.00 0.17 H new ATOM 0 HD1 TRP A 7 5.090 -4.960 -4.406 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.514 -5.746 -3.977 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.192 -8.018 -0.413 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.823 -7.445 -2.157 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 6.090 -9.191 0.623 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.373 -8.908 -0.239 1.00 0.49 H new ATOM 142 N CYS A 9 1.684 -11.685 -1.097 1.00 0.16 N ATOM 143 CA CYS A 9 0.513 -11.979 -0.268 1.00 0.17 C ATOM 144 C CYS A 9 0.289 -10.927 0.818 1.00 0.17 C ATOM 145 O CYS A 9 -0.147 -11.247 1.927 1.00 0.29 O ATOM 146 CB CYS A 9 0.848 -13.333 0.357 1.00 0.26 C ATOM 147 SG CYS A 9 2.623 -13.482 0.513 1.00 0.34 S ATOM 0 HA CYS A 9 -0.407 -11.982 -0.852 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.376 -13.423 1.335 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.456 -14.140 -0.262 1.00 0.26 H new ATOM 0 HG CYS A 9 3.201 -12.609 -0.257 1.00 0.34 H new ATOM 151 N CYS A 10 0.594 -9.673 0.497 1.00 0.10 N ATOM 152 CA CYS A 10 0.403 -8.572 1.431 1.00 0.11 C ATOM 153 C CYS A 10 -1.088 -8.344 1.677 1.00 0.16 C ATOM 154 O CYS A 10 -1.579 -8.555 2.787 1.00 0.23 O ATOM 155 CB CYS A 10 1.068 -7.304 0.889 1.00 0.10 C ATOM 156 SG CYS A 10 1.001 -5.880 1.998 1.00 0.12 S ATOM 0 H CYS A 10 0.976 -9.395 -0.407 1.00 0.10 H new ATOM 0 HA CYS A 10 0.871 -8.825 2.383 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.112 -7.525 0.667 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.591 -7.035 -0.054 1.00 0.10 H new ATOM 0 HG CYS A 10 1.942 -5.040 1.683 1.00 0.12 H new ATOM 161 N GLY A 11 -1.798 -7.937 0.628 1.00 0.18 N ATOM 162 CA GLY A 11 -3.234 -7.756 0.713 1.00 0.26 C ATOM 163 C GLY A 11 -3.654 -6.777 1.791 1.00 0.26 C ATOM 164 O GLY A 11 -4.287 -7.163 2.773 1.00 0.50 O ATOM 0 H GLY A 11 -1.398 -7.728 -0.287 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.606 -7.407 -0.250 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.704 -8.721 0.905 1.00 0.26 H new ATOM 168 N LYS A 12 -3.299 -5.514 1.619 1.00 0.17 N ATOM 169 CA LYS A 12 -3.712 -4.477 2.554 1.00 0.17 C ATOM 170 C LYS A 12 -4.555 -3.442 1.820 1.00 0.13 C ATOM 171 O LYS A 12 -4.204 -3.018 0.721 1.00 0.12 O ATOM 172 CB LYS A 12 -2.491 -3.826 3.212 1.00 0.22 C ATOM 173 CG LYS A 12 -2.837 -3.002 4.439 1.00 0.80 C ATOM 174 CD LYS A 12 -1.596 -2.631 5.234 1.00 0.90 C ATOM 175 CE LYS A 12 -1.953 -1.885 6.511 1.00 1.54 C ATOM 176 NZ LYS A 12 -2.776 -2.719 7.428 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.727 -5.181 0.843 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.313 -4.924 3.346 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -1.781 -4.604 3.494 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -1.992 -3.187 2.483 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.358 -2.095 4.133 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.522 -3.564 5.074 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -1.039 -3.534 5.483 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -0.942 -2.012 4.621 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -1.039 -1.579 7.020 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -2.498 -0.975 6.260 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -2.786 -2.288 8.374 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -3.748 -2.779 7.064 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -2.369 -3.674 7.487 1.00 2.30 H new ATOM 190 N ARG A 13 -5.670 -3.048 2.421 1.00 0.15 N ATOM 191 CA ARG A 13 -6.650 -2.213 1.736 1.00 0.13 C ATOM 192 C ARG A 13 -6.713 -0.805 2.320 1.00 0.11 C ATOM 193 O ARG A 13 -6.582 -0.612 3.532 1.00 0.17 O ATOM 194 CB ARG A 13 -8.027 -2.870 1.804 1.00 0.20 C ATOM 195 CG ARG A 13 -8.055 -4.264 1.204 1.00 0.27 C ATOM 196 CD ARG A 13 -9.419 -4.914 1.349 1.00 0.37 C ATOM 197 NE ARG A 13 -9.427 -6.281 0.832 1.00 1.29 N ATOM 198 CZ ARG A 13 -10.499 -6.873 0.309 1.00 1.74 C ATOM 199 NH1 ARG A 13 -11.652 -6.221 0.239 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -10.417 -8.122 -0.136 1.00 2.85 N ATOM 0 H ARG A 13 -5.919 -3.292 3.380 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.336 -2.120 0.696 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.346 -2.923 2.845 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.748 -2.242 1.281 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.788 -4.211 0.148 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.303 -4.885 1.692 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -9.708 -4.921 2.400 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -10.163 -4.320 0.818 1.00 0.37 H new ATOM 0 HE ARG A 13 -8.558 -6.814 0.874 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -11.719 -5.264 0.586 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -12.472 -6.676 -0.162 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -9.533 -8.627 -0.077 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -11.238 -8.576 -0.537 1.00 2.85 H new ATOM 214 N PHE A 14 -6.925 0.167 1.438 1.00 0.08 N ATOM 215 CA PHE A 14 -6.993 1.576 1.806 1.00 0.07 C ATOM 216 C PHE A 14 -8.141 2.241 1.055 1.00 0.11 C ATOM 217 O PHE A 14 -8.598 1.732 0.031 1.00 0.21 O ATOM 218 CB PHE A 14 -5.677 2.281 1.447 1.00 0.09 C ATOM 219 CG PHE A 14 -4.459 1.532 1.885 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.801 0.686 1.014 1.00 0.13 C ATOM 221 CD2 PHE A 14 -3.968 1.687 3.169 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.672 0.006 1.415 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.842 1.008 3.577 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.216 0.127 2.694 1.00 0.17 C ATOM 0 H PHE A 14 -7.055 -0.003 0.441 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.158 1.654 2.881 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.635 2.427 0.368 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.668 3.271 1.903 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.175 0.556 0.009 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.473 2.347 3.858 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.146 -0.625 0.714 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.447 1.156 4.571 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.371 -0.459 3.024 1.00 0.17 H new ATOM 234 N THR A 15 -8.609 3.367 1.567 1.00 0.11 N ATOM 235 CA THR A 15 -9.668 4.118 0.908 1.00 0.13 C ATOM 236 C THR A 15 -9.073 5.293 0.132 1.00 0.14 C ATOM 237 O THR A 15 -9.723 5.889 -0.729 1.00 0.23 O ATOM 238 CB THR A 15 -10.698 4.628 1.938 1.00 0.15 C ATOM 239 OG1 THR A 15 -11.027 3.569 2.851 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.969 5.114 1.253 1.00 1.14 C ATOM 0 H THR A 15 -8.274 3.782 2.436 1.00 0.11 H new ATOM 0 HA THR A 15 -10.179 3.454 0.211 1.00 0.13 H new ATOM 0 HB THR A 15 -10.255 5.466 2.477 1.00 0.15 H new ATOM 0 HG1 THR A 15 -11.680 3.893 3.506 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.675 5.467 2.005 1.00 1.14 H new ATOM 0 HG22 THR A 15 -11.726 5.930 0.572 1.00 1.14 H new ATOM 0 HG23 THR A 15 -12.416 4.294 0.692 1.00 1.14 H new ATOM 248 N ARG A 16 -7.822 5.612 0.436 1.00 0.12 N ATOM 249 CA ARG A 16 -7.123 6.693 -0.240 1.00 0.15 C ATOM 250 C ARG A 16 -5.865 6.183 -0.931 1.00 0.12 C ATOM 251 O ARG A 16 -5.084 5.416 -0.359 1.00 0.11 O ATOM 252 CB ARG A 16 -6.760 7.804 0.750 1.00 0.24 C ATOM 253 CG ARG A 16 -7.949 8.639 1.195 1.00 0.41 C ATOM 254 CD ARG A 16 -8.654 9.279 0.008 1.00 1.07 C ATOM 255 NE ARG A 16 -7.712 9.927 -0.905 1.00 1.91 N ATOM 256 CZ ARG A 16 -8.020 10.341 -2.132 1.00 2.74 C ATOM 257 NH1 ARG A 16 -9.271 10.273 -2.576 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -7.068 10.843 -2.904 1.00 3.72 N ATOM 0 H ARG A 16 -7.270 5.135 1.149 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.793 7.099 -0.997 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -6.292 7.358 1.628 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.019 8.459 0.292 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.652 8.011 1.742 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -7.613 9.415 1.882 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -9.217 8.518 -0.532 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -9.374 10.014 0.367 1.00 1.07 H new ATOM 0 HE ARG A 16 -6.756 10.071 -0.580 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -10.006 9.901 -1.975 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -9.496 10.593 -3.518 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -6.111 10.909 -2.556 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -7.292 11.164 -3.846 1.00 3.72 H new ATOM 272 N SER A 17 -5.678 6.626 -2.169 1.00 0.15 N ATOM 273 CA SER A 17 -4.532 6.241 -2.977 1.00 0.17 C ATOM 274 C SER A 17 -3.249 6.772 -2.360 1.00 0.16 C ATOM 275 O SER A 17 -2.198 6.146 -2.446 1.00 0.20 O ATOM 276 CB SER A 17 -4.708 6.790 -4.390 1.00 0.24 C ATOM 277 OG SER A 17 -5.221 8.110 -4.348 1.00 0.81 O ATOM 0 H SER A 17 -6.320 7.264 -2.640 1.00 0.15 H new ATOM 0 HA SER A 17 -4.466 5.154 -3.017 1.00 0.17 H new ATOM 0 HB2 SER A 17 -3.751 6.782 -4.912 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.384 6.148 -4.954 1.00 0.24 H new ATOM 0 HG SER A 17 -5.327 8.449 -5.261 1.00 0.81 H new ATOM 283 N ASP A 18 -3.362 7.934 -1.730 1.00 0.16 N ATOM 284 CA ASP A 18 -2.249 8.563 -1.028 1.00 0.22 C ATOM 285 C ASP A 18 -1.732 7.645 0.074 1.00 0.15 C ATOM 286 O ASP A 18 -0.528 7.561 0.330 1.00 0.16 O ATOM 287 CB ASP A 18 -2.706 9.886 -0.408 1.00 0.34 C ATOM 288 CG ASP A 18 -3.676 10.647 -1.292 1.00 0.98 C ATOM 289 OD1 ASP A 18 -3.226 11.541 -2.040 1.00 1.69 O ATOM 290 OD2 ASP A 18 -4.889 10.358 -1.247 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.230 8.469 -1.691 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.449 8.750 -1.744 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.178 9.687 0.554 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.834 10.510 -0.212 1.00 0.34 H new ATOM 295 N GLU A 19 -2.662 6.942 0.705 1.00 0.11 N ATOM 296 CA GLU A 19 -2.346 6.058 1.811 1.00 0.10 C ATOM 297 C GLU A 19 -1.704 4.781 1.281 1.00 0.08 C ATOM 298 O GLU A 19 -0.764 4.248 1.876 1.00 0.10 O ATOM 299 CB GLU A 19 -3.623 5.743 2.591 1.00 0.12 C ATOM 300 CG GLU A 19 -3.371 5.185 3.976 1.00 0.17 C ATOM 301 CD GLU A 19 -4.646 5.026 4.776 1.00 1.01 C ATOM 302 OE1 GLU A 19 -4.879 3.924 5.315 1.00 1.86 O ATOM 303 OE2 GLU A 19 -5.429 5.995 4.852 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.653 6.970 0.464 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.639 6.544 2.483 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.218 6.652 2.678 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.217 5.027 2.023 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -2.876 4.218 3.890 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.689 5.845 4.512 1.00 0.17 H new ATOM 310 N LEU A 20 -2.215 4.308 0.149 1.00 0.08 N ATOM 311 CA LEU A 20 -1.621 3.174 -0.547 1.00 0.10 C ATOM 312 C LEU A 20 -0.193 3.498 -0.966 1.00 0.10 C ATOM 313 O LEU A 20 0.702 2.679 -0.808 1.00 0.11 O ATOM 314 CB LEU A 20 -2.454 2.796 -1.776 1.00 0.12 C ATOM 315 CG LEU A 20 -1.808 1.758 -2.703 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.603 0.436 -1.981 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.648 1.552 -3.949 1.00 0.20 C ATOM 0 H LEU A 20 -3.042 4.694 -0.306 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.605 2.325 0.137 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.417 2.411 -1.439 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.656 3.699 -2.352 1.00 0.12 H new ATOM 0 HG LEU A 20 -0.832 2.140 -3.002 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.144 -0.282 -2.660 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -0.952 0.589 -1.120 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.566 0.052 -1.644 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.171 0.812 -4.591 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.640 1.200 -3.665 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -2.738 2.496 -4.487 1.00 0.20 H new ATOM 329 N GLN A 21 0.009 4.702 -1.493 1.00 0.12 N ATOM 330 CA GLN A 21 1.340 5.152 -1.889 1.00 0.16 C ATOM 331 C GLN A 21 2.283 5.166 -0.691 1.00 0.13 C ATOM 332 O GLN A 21 3.423 4.702 -0.778 1.00 0.14 O ATOM 333 CB GLN A 21 1.270 6.545 -2.518 1.00 0.21 C ATOM 334 CG GLN A 21 0.548 6.575 -3.854 1.00 1.16 C ATOM 335 CD GLN A 21 0.402 7.978 -4.408 1.00 1.70 C ATOM 336 OE1 GLN A 21 1.230 8.853 -4.149 1.00 2.24 O ATOM 337 NE2 GLN A 21 -0.652 8.204 -5.175 1.00 2.40 N ATOM 0 H GLN A 21 -0.732 5.384 -1.656 1.00 0.12 H new ATOM 0 HA GLN A 21 1.728 4.452 -2.629 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.766 7.221 -1.827 1.00 0.21 H new ATOM 0 HB3 GLN A 21 2.283 6.924 -2.654 1.00 0.21 H new ATOM 0 HG2 GLN A 21 1.093 5.961 -4.571 1.00 1.16 H new ATOM 0 HG3 GLN A 21 -0.440 6.130 -3.739 1.00 1.16 H new ATOM 0 HE21 GLN A 21 -1.315 7.452 -5.366 1.00 2.40 H new ATOM 0 HE22 GLN A 21 -0.802 9.130 -5.576 1.00 2.40 H new ATOM 346 N ARG A 22 1.795 5.694 0.431 1.00 0.13 N ATOM 347 CA ARG A 22 2.560 5.696 1.673 1.00 0.14 C ATOM 348 C ARG A 22 2.967 4.273 2.041 1.00 0.09 C ATOM 349 O ARG A 22 4.142 3.991 2.286 1.00 0.11 O ATOM 350 CB ARG A 22 1.739 6.311 2.809 1.00 0.21 C ATOM 351 CG ARG A 22 2.438 6.270 4.158 1.00 0.35 C ATOM 352 CD ARG A 22 1.534 6.780 5.268 1.00 0.50 C ATOM 353 NE ARG A 22 2.149 6.629 6.586 1.00 1.17 N ATOM 354 CZ ARG A 22 1.481 6.716 7.733 1.00 1.79 C ATOM 355 NH1 ARG A 22 0.182 6.987 7.731 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 2.120 6.541 8.883 1.00 2.56 N ATOM 0 H ARG A 22 0.873 6.125 0.503 1.00 0.13 H new ATOM 0 HA ARG A 22 3.457 6.298 1.524 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.509 7.347 2.560 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.788 5.783 2.886 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.746 5.248 4.379 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.344 6.875 4.118 1.00 0.35 H new ATOM 0 HD2 ARG A 22 1.303 7.831 5.094 1.00 0.50 H new ATOM 0 HD3 ARG A 22 0.589 6.238 5.244 1.00 0.50 H new ATOM 0 HE ARG A 22 3.152 6.446 6.628 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.308 7.129 6.848 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -0.327 7.053 8.613 1.00 1.82 H new ATOM 0 HH21 ARG A 22 3.120 6.341 8.885 1.00 2.56 H new ATOM 0 HH22 ARG A 22 1.611 6.607 9.764 1.00 2.56 H new ATOM 370 N HIS A 23 1.987 3.377 2.048 1.00 0.07 N ATOM 371 CA HIS A 23 2.223 1.980 2.371 1.00 0.08 C ATOM 372 C HIS A 23 3.193 1.344 1.378 1.00 0.08 C ATOM 373 O HIS A 23 4.100 0.618 1.770 1.00 0.10 O ATOM 374 CB HIS A 23 0.899 1.208 2.384 1.00 0.12 C ATOM 375 CG HIS A 23 1.083 -0.277 2.431 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.237 -1.015 3.600 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.220 -1.155 1.408 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.479 -2.290 3.246 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.473 -2.392 1.943 1.00 0.11 N ATOM 0 H HIS A 23 1.015 3.598 1.832 1.00 0.07 H new ATOM 0 HA HIS A 23 2.672 1.933 3.363 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.311 1.522 3.246 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.325 1.469 1.495 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.177 -0.655 4.552 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.143 -0.922 0.356 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.652 -3.105 3.933 1.00 0.14 H new ATOM 387 N LYS A 24 2.987 1.627 0.100 1.00 0.10 N ATOM 388 CA LYS A 24 3.816 1.089 -0.975 1.00 0.18 C ATOM 389 C LYS A 24 5.301 1.314 -0.698 1.00 0.14 C ATOM 390 O LYS A 24 6.143 0.477 -1.039 1.00 0.16 O ATOM 391 CB LYS A 24 3.420 1.752 -2.297 1.00 0.29 C ATOM 392 CG LYS A 24 4.201 1.276 -3.509 1.00 0.43 C ATOM 393 CD LYS A 24 3.830 -0.145 -3.901 1.00 1.11 C ATOM 394 CE LYS A 24 4.490 -0.543 -5.214 1.00 1.80 C ATOM 395 NZ LYS A 24 4.128 -1.922 -5.628 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.238 2.238 -0.224 1.00 0.10 H new ATOM 0 HA LYS A 24 3.651 0.013 -1.036 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.359 1.573 -2.473 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.550 2.830 -2.199 1.00 0.29 H new ATOM 0 HG2 LYS A 24 4.012 1.945 -4.348 1.00 0.43 H new ATOM 0 HG3 LYS A 24 5.269 1.327 -3.295 1.00 0.43 H new ATOM 0 HD2 LYS A 24 4.136 -0.834 -3.114 1.00 1.11 H new ATOM 0 HD3 LYS A 24 2.747 -0.228 -3.995 1.00 1.11 H new ATOM 0 HE2 LYS A 24 4.195 0.158 -5.994 1.00 1.80 H new ATOM 0 HE3 LYS A 24 5.573 -0.469 -5.112 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 4.600 -2.150 -6.526 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 4.433 -2.595 -4.896 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 3.097 -1.988 -5.752 1.00 2.17 H new ATOM 409 N ARG A 25 5.609 2.429 -0.037 1.00 0.14 N ATOM 410 CA ARG A 25 6.993 2.794 0.253 1.00 0.18 C ATOM 411 C ARG A 25 7.677 1.779 1.172 1.00 0.10 C ATOM 412 O ARG A 25 8.902 1.794 1.310 1.00 0.14 O ATOM 413 CB ARG A 25 7.063 4.187 0.878 1.00 0.33 C ATOM 414 CG ARG A 25 6.577 5.292 -0.047 1.00 0.48 C ATOM 415 CD ARG A 25 6.659 6.655 0.618 1.00 0.65 C ATOM 416 NE ARG A 25 8.032 7.025 0.958 1.00 1.51 N ATOM 417 CZ ARG A 25 8.359 8.126 1.634 1.00 1.93 C ATOM 418 NH1 ARG A 25 7.414 8.951 2.066 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 9.632 8.400 1.880 1.00 3.06 N ATOM 0 H ARG A 25 4.918 3.095 0.308 1.00 0.14 H new ATOM 0 HA ARG A 25 7.526 2.796 -0.698 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.465 4.198 1.790 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.093 4.395 1.169 1.00 0.33 H new ATOM 0 HG2 ARG A 25 7.176 5.294 -0.958 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.547 5.093 -0.343 1.00 0.48 H new ATOM 0 HD2 ARG A 25 6.237 7.408 -0.048 1.00 0.65 H new ATOM 0 HD3 ARG A 25 6.051 6.653 1.523 1.00 0.65 H new ATOM 0 HE ARG A 25 8.784 6.404 0.660 1.00 1.51 H new ATOM 0 HH11 ARG A 25 6.433 8.744 1.881 1.00 1.52 H new ATOM 0 HH12 ARG A 25 7.669 9.792 2.583 1.00 1.52 H new ATOM 0 HH21 ARG A 25 10.362 7.768 1.552 1.00 3.06 H new ATOM 0 HH22 ARG A 25 9.881 9.243 2.397 1.00 3.06 H new ATOM 433 N THR A 26 6.898 0.901 1.798 1.00 0.09 N ATOM 434 CA THR A 26 7.466 -0.125 2.663 1.00 0.14 C ATOM 435 C THR A 26 8.124 -1.225 1.832 1.00 0.15 C ATOM 436 O THR A 26 9.185 -1.739 2.191 1.00 0.24 O ATOM 437 CB THR A 26 6.411 -0.751 3.602 1.00 0.22 C ATOM 438 OG1 THR A 26 5.362 -1.367 2.842 1.00 0.24 O ATOM 439 CG2 THR A 26 5.817 0.296 4.535 1.00 0.26 C ATOM 0 H THR A 26 5.881 0.880 1.723 1.00 0.09 H new ATOM 0 HA THR A 26 8.216 0.367 3.282 1.00 0.14 H new ATOM 0 HB THR A 26 6.913 -1.510 4.203 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.671 -0.702 2.640 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.078 -0.173 5.184 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.609 0.733 5.143 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.338 1.079 3.946 1.00 0.26 H new ATOM 447 N HIS A 27 7.501 -1.579 0.711 1.00 0.13 N ATOM 448 CA HIS A 27 8.055 -2.603 -0.168 1.00 0.17 C ATOM 449 C HIS A 27 9.093 -1.984 -1.095 1.00 0.19 C ATOM 450 O HIS A 27 10.109 -2.606 -1.422 1.00 0.29 O ATOM 451 CB HIS A 27 6.967 -3.275 -1.011 1.00 0.18 C ATOM 452 CG HIS A 27 5.794 -3.789 -0.235 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.848 -4.825 0.696 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.498 -3.404 -0.291 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.597 -5.027 1.157 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.779 -4.189 0.581 1.00 0.14 N ATOM 0 H HIS A 27 6.620 -1.176 0.392 1.00 0.13 H new ATOM 0 HA HIS A 27 8.518 -3.362 0.463 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.609 -2.560 -1.752 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.413 -4.105 -1.559 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.683 -5.338 0.978 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.097 -2.617 -0.912 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.315 -5.768 1.890 1.00 0.18 H new