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 -128:sc= 0.772 USER MOD Set 1.2: A 10 CYS SG : rot -160:sc= 0.416 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.09 X(o=0.13,f=-0.3) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0353 K(o=0.13,f=-0.52) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= -0.0855 (180deg=-0.505) USER MOD Single : A 15 THR OG1 : rot 25:sc= 1.17 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.59) 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 1.728 -4.409 0.873 1.00 0.16 N ATOM 81 CA CYS A 5 0.325 -4.453 1.230 1.00 0.19 C ATOM 82 C CYS A 5 -0.110 -5.896 1.436 1.00 0.26 C ATOM 83 O CYS A 5 0.333 -6.795 0.720 1.00 0.38 O ATOM 84 CB CYS A 5 -0.531 -3.797 0.149 1.00 0.25 C ATOM 85 SG CYS A 5 -2.303 -4.047 0.377 1.00 0.26 S ATOM 0 HA CYS A 5 0.187 -3.899 2.158 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.323 -2.727 0.133 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.239 -4.193 -0.824 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.822 -4.506 -0.723 1.00 0.26 H new ATOM 90 N THR A 6 -0.971 -6.111 2.417 1.00 0.37 N ATOM 91 CA THR A 6 -1.424 -7.448 2.755 1.00 0.52 C ATOM 92 C THR A 6 -2.938 -7.487 2.937 1.00 0.45 C ATOM 93 O THR A 6 -3.473 -8.387 3.588 1.00 0.57 O ATOM 94 CB THR A 6 -0.741 -7.931 4.046 1.00 0.76 C ATOM 95 OG1 THR A 6 -0.917 -6.951 5.078 1.00 1.70 O ATOM 96 CG2 THR A 6 0.743 -8.169 3.817 1.00 1.00 C ATOM 0 H THR A 6 -1.371 -5.372 2.995 1.00 0.37 H new ATOM 0 HA THR A 6 -1.155 -8.109 1.931 1.00 0.52 H new ATOM 0 HB THR A 6 -1.199 -8.873 4.349 1.00 0.76 H new ATOM 0 HG1 THR A 6 -0.483 -7.260 5.900 1.00 1.70 H new ATOM 0 HG21 THR A 6 1.204 -8.510 4.744 1.00 1.00 H new ATOM 0 HG22 THR A 6 0.875 -8.928 3.046 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.215 -7.240 3.497 1.00 1.00 H new ATOM 104 N TRP A 7 -3.624 -6.510 2.361 1.00 0.34 N ATOM 105 CA TRP A 7 -5.065 -6.407 2.514 1.00 0.42 C ATOM 106 C TRP A 7 -5.763 -7.409 1.600 1.00 0.51 C ATOM 107 O TRP A 7 -5.479 -7.463 0.403 1.00 0.54 O ATOM 108 CB TRP A 7 -5.527 -4.985 2.191 1.00 0.47 C ATOM 109 CG TRP A 7 -6.897 -4.663 2.713 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.191 -4.015 3.875 1.00 0.82 C ATOM 111 CD2 TRP A 7 -8.153 -4.975 2.098 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.549 -3.895 4.018 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.164 -4.479 2.943 1.00 1.02 C ATOM 114 CE3 TRP A 7 -8.523 -5.621 0.916 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.516 -4.611 2.643 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -9.866 -5.752 0.620 1.00 1.12 C ATOM 117 CH2 TRP A 7 -10.848 -5.250 1.480 1.00 1.26 C ATOM 0 H TRP A 7 -3.205 -5.780 1.785 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.327 -6.635 3.547 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -4.812 -4.276 2.610 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.518 -4.846 1.110 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -6.460 -3.649 4.581 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.025 -3.443 4.799 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -7.772 -6.011 0.245 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.276 -4.223 3.305 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -10.163 -6.251 -0.291 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -11.890 -5.369 1.221 1.00 1.26 H new ATOM 142 N GLY A 9 -6.495 -10.274 -0.593 1.00 0.77 N ATOM 143 CA GLY A 9 -5.587 -11.128 -1.333 1.00 0.83 C ATOM 144 C GLY A 9 -4.599 -10.307 -2.128 1.00 0.70 C ATOM 145 O GLY A 9 -3.912 -10.816 -3.013 1.00 0.78 O ATOM 0 HA2 GLY A 9 -5.051 -11.780 -0.643 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -6.154 -11.772 -2.005 1.00 0.83 H new ATOM 149 N CYS A 10 -4.541 -9.026 -1.802 1.00 0.55 N ATOM 150 CA CYS A 10 -3.664 -8.086 -2.473 1.00 0.44 C ATOM 151 C CYS A 10 -2.267 -8.134 -1.855 1.00 0.48 C ATOM 152 O CYS A 10 -2.120 -8.072 -0.632 1.00 0.94 O ATOM 153 CB CYS A 10 -4.267 -6.686 -2.357 1.00 0.34 C ATOM 154 SG CYS A 10 -3.252 -5.352 -3.021 1.00 0.33 S ATOM 0 H CYS A 10 -5.104 -8.609 -1.061 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.569 -8.350 -3.526 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.228 -6.679 -2.871 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.466 -6.480 -1.305 1.00 0.34 H new ATOM 0 HG CYS A 10 -3.634 -4.220 -2.508 1.00 0.33 H new ATOM 159 N GLY A 11 -1.247 -8.257 -2.698 1.00 0.40 N ATOM 160 CA GLY A 11 0.113 -8.365 -2.207 1.00 0.34 C ATOM 161 C GLY A 11 1.089 -7.548 -3.026 1.00 0.30 C ATOM 162 O GLY A 11 2.045 -8.085 -3.588 1.00 0.43 O ATOM 0 H GLY A 11 -1.339 -8.284 -3.713 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.149 -8.035 -1.169 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.419 -9.411 -2.220 1.00 0.34 H new ATOM 166 N LYS A 12 0.837 -6.252 -3.110 1.00 0.25 N ATOM 167 CA LYS A 12 1.709 -5.347 -3.844 1.00 0.25 C ATOM 168 C LYS A 12 2.814 -4.826 -2.930 1.00 0.19 C ATOM 169 O LYS A 12 2.556 -4.469 -1.780 1.00 0.20 O ATOM 170 CB LYS A 12 0.894 -4.184 -4.408 1.00 0.32 C ATOM 171 CG LYS A 12 1.632 -3.374 -5.459 1.00 0.37 C ATOM 172 CD LYS A 12 0.737 -2.309 -6.071 1.00 0.63 C ATOM 173 CE LYS A 12 1.361 -1.694 -7.315 1.00 0.95 C ATOM 174 NZ LYS A 12 1.544 -2.703 -8.391 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.032 -5.800 -2.677 1.00 0.25 H new ATOM 0 HA LYS A 12 2.169 -5.888 -4.671 1.00 0.25 H new ATOM 0 HB2 LYS A 12 -0.026 -4.574 -4.843 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.605 -3.524 -3.590 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.506 -2.902 -5.009 1.00 0.37 H new ATOM 0 HG3 LYS A 12 1.997 -4.039 -6.242 1.00 0.37 H new ATOM 0 HD2 LYS A 12 -0.227 -2.748 -6.327 1.00 0.63 H new ATOM 0 HD3 LYS A 12 0.547 -1.527 -5.335 1.00 0.63 H new ATOM 0 HE2 LYS A 12 0.728 -0.885 -7.678 1.00 0.95 H new ATOM 0 HE3 LYS A 12 2.325 -1.254 -7.060 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 1.626 -2.221 -9.309 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 2.409 -3.251 -8.210 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 0.725 -3.344 -8.408 1.00 1.57 H new ATOM 188 N ARG A 13 4.039 -4.787 -3.433 1.00 0.19 N ATOM 189 CA ARG A 13 5.173 -4.339 -2.636 1.00 0.17 C ATOM 190 C ARG A 13 5.561 -2.913 -2.989 1.00 0.14 C ATOM 191 O ARG A 13 5.359 -2.459 -4.116 1.00 0.22 O ATOM 192 CB ARG A 13 6.372 -5.265 -2.818 1.00 0.25 C ATOM 193 CG ARG A 13 6.144 -6.666 -2.279 1.00 0.35 C ATOM 194 CD ARG A 13 7.423 -7.485 -2.326 1.00 0.46 C ATOM 195 NE ARG A 13 8.469 -6.905 -1.482 1.00 1.40 N ATOM 196 CZ ARG A 13 9.740 -6.763 -1.857 1.00 1.98 C ATOM 197 NH1 ARG A 13 10.141 -7.199 -3.045 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 10.614 -6.197 -1.034 1.00 3.11 N ATOM 0 H ARG A 13 4.274 -5.059 -4.388 1.00 0.19 H new ATOM 0 HA ARG A 13 4.867 -4.367 -1.590 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.615 -5.328 -3.879 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.237 -4.829 -2.318 1.00 0.25 H new ATOM 0 HG2 ARG A 13 5.782 -6.610 -1.252 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.369 -7.162 -2.863 1.00 0.35 H new ATOM 0 HD2 ARG A 13 7.215 -8.504 -1.999 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.778 -7.547 -3.355 1.00 0.46 H new ATOM 0 HE ARG A 13 8.209 -6.590 -0.548 1.00 1.40 H new ATOM 0 HH11 ARG A 13 9.475 -7.645 -3.676 1.00 1.93 H new ATOM 0 HH12 ARG A 13 11.115 -7.088 -3.327 1.00 1.93 H new ATOM 0 HH21 ARG A 13 10.313 -5.871 -0.116 1.00 3.11 H new ATOM 0 HH22 ARG A 13 11.587 -6.088 -1.320 1.00 3.11 H new ATOM 212 N PHE A 14 6.118 -2.212 -2.012 1.00 0.13 N ATOM 213 CA PHE A 14 6.473 -0.812 -2.163 1.00 0.15 C ATOM 214 C PHE A 14 7.835 -0.537 -1.539 1.00 0.18 C ATOM 215 O PHE A 14 8.440 -1.421 -0.929 1.00 0.32 O ATOM 216 CB PHE A 14 5.414 0.057 -1.490 1.00 0.20 C ATOM 217 CG PHE A 14 4.029 -0.216 -1.988 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.145 -0.951 -1.225 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.610 0.278 -3.211 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.863 -1.193 -1.670 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.330 0.037 -3.663 1.00 0.27 C ATOM 222 CZ PHE A 14 1.479 -0.744 -2.928 1.00 0.29 C ATOM 0 H PHE A 14 6.336 -2.599 -1.094 1.00 0.13 H new ATOM 0 HA PHE A 14 6.522 -0.574 -3.225 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.446 -0.110 -0.413 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.654 1.107 -1.657 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.461 -1.341 -0.269 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.291 0.857 -3.816 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.162 -1.727 -1.046 1.00 0.29 H new ATOM 0 HE2 PHE A 14 1.998 0.465 -4.598 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.511 -1.011 -3.325 1.00 0.29 H new ATOM 232 N THR A 15 8.310 0.689 -1.694 1.00 0.14 N ATOM 233 CA THR A 15 9.607 1.083 -1.169 1.00 0.17 C ATOM 234 C THR A 15 9.472 2.221 -0.161 1.00 0.17 C ATOM 235 O THR A 15 10.351 2.437 0.673 1.00 0.32 O ATOM 236 CB THR A 15 10.555 1.501 -2.308 1.00 0.27 C ATOM 237 OG1 THR A 15 9.836 2.258 -3.296 1.00 1.05 O ATOM 238 CG2 THR A 15 11.195 0.282 -2.962 1.00 1.06 C ATOM 0 H THR A 15 7.812 1.433 -2.183 1.00 0.14 H new ATOM 0 HA THR A 15 10.030 0.218 -0.658 1.00 0.17 H new ATOM 0 HB THR A 15 11.345 2.119 -1.881 1.00 0.27 H new ATOM 0 HG1 THR A 15 9.051 2.674 -2.882 1.00 1.05 H new ATOM 0 HG21 THR A 15 11.860 0.606 -3.763 1.00 1.06 H new ATOM 0 HG22 THR A 15 11.767 -0.272 -2.218 1.00 1.06 H new ATOM 0 HG23 THR A 15 10.417 -0.361 -3.374 1.00 1.06 H new ATOM 246 N ARG A 16 8.372 2.954 -0.252 1.00 0.16 N ATOM 247 CA ARG A 16 8.065 3.995 0.712 1.00 0.19 C ATOM 248 C ARG A 16 6.669 3.789 1.282 1.00 0.12 C ATOM 249 O ARG A 16 5.764 3.314 0.588 1.00 0.13 O ATOM 250 CB ARG A 16 8.163 5.381 0.066 1.00 0.34 C ATOM 251 CG ARG A 16 9.580 5.794 -0.288 1.00 0.50 C ATOM 252 CD ARG A 16 9.628 7.205 -0.855 1.00 0.95 C ATOM 253 NE ARG A 16 9.005 8.179 0.045 1.00 1.65 N ATOM 254 CZ ARG A 16 9.396 9.448 0.170 1.00 2.28 C ATOM 255 NH1 ARG A 16 10.412 9.917 -0.547 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 8.754 10.250 1.010 1.00 3.20 N ATOM 0 H ARG A 16 7.675 2.844 -0.989 1.00 0.16 H new ATOM 0 HA ARG A 16 8.794 3.936 1.520 1.00 0.19 H new ATOM 0 HB2 ARG A 16 7.554 5.394 -0.838 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.739 6.119 0.746 1.00 0.34 H new ATOM 0 HG2 ARG A 16 10.209 5.737 0.601 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.992 5.095 -1.016 1.00 0.50 H new ATOM 0 HD2 ARG A 16 10.665 7.489 -1.034 1.00 0.95 H new ATOM 0 HD3 ARG A 16 9.120 7.226 -1.819 1.00 0.95 H new ATOM 0 HE ARG A 16 8.219 7.865 0.614 1.00 1.65 H new ATOM 0 HH11 ARG A 16 10.901 9.305 -1.200 1.00 2.39 H new ATOM 0 HH12 ARG A 16 10.703 10.889 -0.444 1.00 2.39 H new ATOM 0 HH21 ARG A 16 7.968 9.895 1.554 1.00 3.20 H new ATOM 0 HH22 ARG A 16 9.047 11.222 1.112 1.00 3.20 H new ATOM 270 N SER A 17 6.501 4.153 2.549 1.00 0.13 N ATOM 271 CA SER A 17 5.218 4.034 3.220 1.00 0.14 C ATOM 272 C SER A 17 4.185 4.917 2.539 1.00 0.13 C ATOM 273 O SER A 17 2.995 4.642 2.595 1.00 0.18 O ATOM 274 CB SER A 17 5.358 4.411 4.697 1.00 0.23 C ATOM 275 OG SER A 17 5.989 5.674 4.847 1.00 1.25 O ATOM 0 H SER A 17 7.245 4.535 3.133 1.00 0.13 H new ATOM 0 HA SER A 17 4.882 2.999 3.157 1.00 0.14 H new ATOM 0 HB2 SER A 17 4.373 4.436 5.164 1.00 0.23 H new ATOM 0 HB3 SER A 17 5.938 3.648 5.216 1.00 0.23 H new ATOM 0 HG SER A 17 6.064 5.891 5.800 1.00 1.25 H new ATOM 281 N ASP A 18 4.662 5.971 1.886 1.00 0.15 N ATOM 282 CA ASP A 18 3.802 6.876 1.129 1.00 0.23 C ATOM 283 C ASP A 18 3.070 6.117 0.032 1.00 0.19 C ATOM 284 O ASP A 18 1.876 6.323 -0.195 1.00 0.21 O ATOM 285 CB ASP A 18 4.634 7.996 0.503 1.00 0.38 C ATOM 286 CG ASP A 18 5.526 8.687 1.511 1.00 1.26 C ATOM 287 OD1 ASP A 18 6.699 8.284 1.647 1.00 1.91 O ATOM 288 OD2 ASP A 18 5.057 9.639 2.173 1.00 2.04 O1- ATOM 0 H ASP A 18 5.650 6.222 1.866 1.00 0.15 H new ATOM 0 HA ASP A 18 3.072 7.308 1.814 1.00 0.23 H new ATOM 0 HB2 ASP A 18 5.248 7.584 -0.298 1.00 0.38 H new ATOM 0 HB3 ASP A 18 3.967 8.729 0.049 1.00 0.38 H new ATOM 293 N GLU A 19 3.801 5.230 -0.634 1.00 0.18 N ATOM 294 CA GLU A 19 3.236 4.396 -1.678 1.00 0.20 C ATOM 295 C GLU A 19 2.168 3.486 -1.089 1.00 0.12 C ATOM 296 O GLU A 19 1.077 3.350 -1.637 1.00 0.14 O ATOM 297 CB GLU A 19 4.325 3.547 -2.330 1.00 0.29 C ATOM 298 CG GLU A 19 5.423 4.337 -3.025 1.00 0.49 C ATOM 299 CD GLU A 19 6.508 3.435 -3.578 1.00 1.62 C ATOM 300 OE1 GLU A 19 7.324 2.926 -2.782 1.00 2.45 O ATOM 301 OE2 GLU A 19 6.546 3.216 -4.811 1.00 2.12 O1- ATOM 0 H GLU A 19 4.794 5.072 -0.464 1.00 0.18 H new ATOM 0 HA GLU A 19 2.790 5.041 -2.435 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.779 2.916 -1.566 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.860 2.882 -3.058 1.00 0.29 H new ATOM 0 HG2 GLU A 19 4.990 4.923 -3.836 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.863 5.043 -2.321 1.00 0.49 H new ATOM 308 N LEU A 20 2.494 2.885 0.048 1.00 0.11 N ATOM 309 CA LEU A 20 1.578 1.983 0.732 1.00 0.12 C ATOM 310 C LEU A 20 0.341 2.733 1.235 1.00 0.11 C ATOM 311 O LEU A 20 -0.767 2.207 1.185 1.00 0.14 O ATOM 312 CB LEU A 20 2.299 1.284 1.891 1.00 0.15 C ATOM 313 CG LEU A 20 1.436 0.350 2.745 1.00 0.18 C ATOM 314 CD1 LEU A 20 0.822 -0.748 1.892 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.267 -0.253 3.870 1.00 0.22 C ATOM 0 H LEU A 20 3.391 3.007 0.518 1.00 0.11 H new ATOM 0 HA LEU A 20 1.241 1.228 0.022 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.130 0.709 1.483 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.728 2.047 2.541 1.00 0.15 H new ATOM 0 HG LEU A 20 0.626 0.934 3.182 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.214 -1.399 2.520 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.197 -0.301 1.119 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.615 -1.332 1.425 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.642 -0.915 4.470 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.095 -0.821 3.446 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.659 0.545 4.500 1.00 0.22 H new ATOM 327 N GLN A 21 0.534 3.964 1.700 1.00 0.12 N ATOM 328 CA GLN A 21 -0.571 4.778 2.197 1.00 0.15 C ATOM 329 C GLN A 21 -1.545 5.122 1.075 1.00 0.13 C ATOM 330 O GLN A 21 -2.748 4.869 1.186 1.00 0.14 O ATOM 331 CB GLN A 21 -0.056 6.068 2.848 1.00 0.19 C ATOM 332 CG GLN A 21 0.712 5.852 4.143 1.00 0.24 C ATOM 333 CD GLN A 21 1.260 7.146 4.711 1.00 0.30 C ATOM 334 OE1 GLN A 21 2.364 7.571 4.367 1.00 1.10 O ATOM 335 NE2 GLN A 21 0.502 7.781 5.591 1.00 1.20 N ATOM 0 H GLN A 21 1.445 4.420 1.743 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.096 4.190 2.950 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.589 6.587 2.139 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.903 6.724 3.047 1.00 0.19 H new ATOM 0 HG2 GLN A 21 0.056 5.384 4.878 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.535 5.160 3.964 1.00 0.24 H new ATOM 0 HE21 GLN A 21 -0.407 7.398 5.851 1.00 1.20 H new ATOM 0 HE22 GLN A 21 0.827 8.653 6.009 1.00 1.20 H new ATOM 344 N ARG A 22 -1.024 5.688 -0.010 1.00 0.13 N ATOM 345 CA ARG A 22 -1.866 6.076 -1.136 1.00 0.15 C ATOM 346 C ARG A 22 -2.544 4.848 -1.736 1.00 0.13 C ATOM 347 O ARG A 22 -3.719 4.891 -2.106 1.00 0.17 O ATOM 348 CB ARG A 22 -1.047 6.819 -2.200 1.00 0.24 C ATOM 349 CG ARG A 22 -0.010 5.958 -2.893 1.00 0.88 C ATOM 350 CD ARG A 22 0.872 6.774 -3.824 1.00 1.15 C ATOM 351 NE ARG A 22 1.795 5.925 -4.576 1.00 2.03 N ATOM 352 CZ ARG A 22 2.987 6.322 -5.020 1.00 2.63 C ATOM 353 NH1 ARG A 22 3.423 7.549 -4.768 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 3.746 5.483 -5.711 1.00 3.55 N ATOM 0 H ARG A 22 -0.031 5.887 -0.133 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.637 6.755 -0.772 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -1.727 7.224 -2.949 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -0.546 7.667 -1.732 1.00 0.24 H new ATOM 0 HG2 ARG A 22 0.610 5.464 -2.145 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -0.510 5.174 -3.461 1.00 0.88 H new ATOM 0 HD2 ARG A 22 0.247 7.336 -4.518 1.00 1.15 H new ATOM 0 HD3 ARG A 22 1.438 7.502 -3.244 1.00 1.15 H new ATOM 0 HE ARG A 22 1.508 4.966 -4.774 1.00 2.03 H new ATOM 0 HH11 ARG A 22 2.845 8.195 -4.231 1.00 2.75 H new ATOM 0 HH12 ARG A 22 4.337 7.846 -5.111 1.00 2.75 H new ATOM 0 HH21 ARG A 22 3.417 4.536 -5.901 1.00 3.55 H new ATOM 0 HH22 ARG A 22 4.659 5.784 -6.052 1.00 3.55 H new ATOM 368 N HIS A 23 -1.802 3.747 -1.794 1.00 0.11 N ATOM 369 CA HIS A 23 -2.327 2.495 -2.303 1.00 0.11 C ATOM 370 C HIS A 23 -3.455 1.983 -1.412 1.00 0.10 C ATOM 371 O HIS A 23 -4.535 1.654 -1.898 1.00 0.11 O ATOM 372 CB HIS A 23 -1.205 1.450 -2.401 1.00 0.15 C ATOM 373 CG HIS A 23 -1.701 0.057 -2.624 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.812 -0.549 -3.870 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.174 -0.840 -1.724 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.355 -1.765 -3.685 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.581 -1.956 -2.411 1.00 0.16 N ATOM 0 H HIS A 23 -0.829 3.702 -1.491 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.731 2.669 -3.300 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.536 1.723 -3.217 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.616 1.474 -1.484 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.532 -0.144 -4.763 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.222 -0.701 -0.654 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.572 -2.476 -4.469 1.00 0.17 H new ATOM 385 N LYS A 24 -3.202 1.936 -0.110 1.00 0.12 N ATOM 386 CA LYS A 24 -4.149 1.379 0.847 1.00 0.17 C ATOM 387 C LYS A 24 -5.476 2.131 0.818 1.00 0.16 C ATOM 388 O LYS A 24 -6.510 1.588 1.207 1.00 0.20 O ATOM 389 CB LYS A 24 -3.550 1.409 2.253 1.00 0.25 C ATOM 390 CG LYS A 24 -4.389 0.689 3.295 1.00 0.80 C ATOM 391 CD LYS A 24 -3.708 0.673 4.654 1.00 1.05 C ATOM 392 CE LYS A 24 -3.465 2.078 5.186 1.00 1.87 C ATOM 393 NZ LYS A 24 -2.763 2.060 6.495 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.339 2.281 0.310 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.348 0.345 0.565 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.558 0.958 2.224 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.419 2.447 2.560 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -5.360 1.177 3.381 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -4.574 -0.334 2.969 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -4.324 0.119 5.362 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -2.758 0.145 4.577 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -2.874 2.642 4.465 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -4.418 2.596 5.292 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -2.616 3.036 6.824 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -3.338 1.543 7.190 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -1.842 1.588 6.389 1.00 2.20 H new ATOM 407 N ARG A 25 -5.445 3.369 0.334 1.00 0.16 N ATOM 408 CA ARG A 25 -6.653 4.177 0.218 1.00 0.21 C ATOM 409 C ARG A 25 -7.671 3.531 -0.723 1.00 0.14 C ATOM 410 O ARG A 25 -8.856 3.863 -0.681 1.00 0.20 O ATOM 411 CB ARG A 25 -6.316 5.584 -0.272 1.00 0.35 C ATOM 412 CG ARG A 25 -5.509 6.400 0.716 1.00 0.48 C ATOM 413 CD ARG A 25 -5.341 7.840 0.246 1.00 0.65 C ATOM 414 NE ARG A 25 -4.532 8.623 1.178 1.00 1.61 N ATOM 415 CZ ARG A 25 -4.682 9.931 1.391 1.00 2.01 C ATOM 416 NH1 ARG A 25 -5.606 10.621 0.733 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -3.902 10.548 2.266 1.00 3.16 N ATOM 0 H ARG A 25 -4.595 3.834 0.016 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.098 4.241 1.211 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.760 5.509 -1.207 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.243 6.113 -0.494 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.003 6.389 1.688 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.528 5.944 0.851 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.873 7.849 -0.738 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -6.321 8.304 0.137 1.00 0.65 H new ATOM 0 HE ARG A 25 -3.804 8.136 1.701 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -6.209 10.151 0.058 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -5.713 11.621 0.903 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -3.190 10.023 2.774 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -4.013 11.548 2.432 1.00 3.16 H new ATOM 431 N THR A 26 -7.209 2.620 -1.576 1.00 0.12 N ATOM 432 CA THR A 26 -8.106 1.899 -2.472 1.00 0.19 C ATOM 433 C THR A 26 -8.936 0.884 -1.693 1.00 0.21 C ATOM 434 O THR A 26 -10.101 0.639 -2.008 1.00 0.30 O ATOM 435 CB THR A 26 -7.337 1.169 -3.594 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.393 0.247 -3.033 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.614 2.154 -4.498 1.00 0.35 C ATOM 0 H THR A 26 -6.225 2.365 -1.665 1.00 0.12 H new ATOM 0 HA THR A 26 -8.761 2.640 -2.930 1.00 0.19 H new ATOM 0 HB THR A 26 -8.065 0.622 -4.193 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.565 0.722 -2.809 1.00 0.26 H new ATOM 0 HG21 THR A 26 -6.082 1.609 -5.278 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.339 2.827 -4.956 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.902 2.733 -3.910 1.00 0.35 H new ATOM 445 N HIS A 27 -8.327 0.300 -0.670 1.00 0.19 N ATOM 446 CA HIS A 27 -9.009 -0.671 0.172 1.00 0.26 C ATOM 447 C HIS A 27 -9.789 0.046 1.266 1.00 0.32 C ATOM 448 O HIS A 27 -10.960 -0.241 1.508 1.00 0.43 O ATOM 449 CB HIS A 27 -8.011 -1.626 0.828 1.00 0.26 C ATOM 450 CG HIS A 27 -7.079 -2.329 -0.112 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.477 -3.181 -1.139 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.723 -2.335 -0.127 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.364 -3.670 -1.722 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.306 -3.176 -1.133 1.00 0.22 N ATOM 0 H HIS A 27 -7.360 0.483 -0.403 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.687 -1.243 -0.461 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.417 -1.064 1.549 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.568 -2.376 1.389 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.438 -3.397 -1.403 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.081 -1.776 0.537 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.349 -4.364 -2.549 1.00 0.25 H new