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 -129:sc= 0.947 USER MOD Set 1.2: A 10 CYS SG : rot 153:sc= -3.58! USER MOD Set 1.3: A 12 LYS NZ :NH3+ -148:sc= 0.124 (180deg=0) USER MOD Set 1.4: A 23 HIS : no HD1:sc= -0.576 K(o=-2,f=-2.8) USER MOD Set 1.5: A 24 LYS NZ :NH3+ -168:sc= 1.11 (180deg=0) USER MOD Set 1.6: A 27 HIS : no HE2:sc= 0.00562 K(o=-2,f=-3.3) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0266 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00324 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00513 USER MOD Single : A 21 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.48) USER MOD Single : A 26 THR OG1 : rot -73:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -2.993 -3.992 -1.181 1.00 0.10 N ATOM 81 CA CYS A 5 -1.625 -4.124 -1.636 1.00 0.12 C ATOM 82 C CYS A 5 -1.345 -5.565 -2.041 1.00 0.17 C ATOM 83 O CYS A 5 -1.023 -6.411 -1.200 1.00 0.19 O ATOM 84 CB CYS A 5 -0.648 -3.683 -0.552 1.00 0.12 C ATOM 85 SG CYS A 5 1.082 -3.750 -1.065 1.00 0.17 S ATOM 0 HA CYS A 5 -1.488 -3.478 -2.503 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.889 -2.664 -0.250 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.783 -4.315 0.325 1.00 0.12 H new ATOM 0 HG CYS A 5 1.771 -4.410 -0.182 1.00 0.17 H new ATOM 90 N THR A 6 -1.472 -5.830 -3.333 1.00 0.27 N ATOM 91 CA THR A 6 -1.253 -7.157 -3.881 1.00 0.35 C ATOM 92 C THR A 6 0.231 -7.405 -4.159 1.00 0.37 C ATOM 93 O THR A 6 0.595 -8.007 -5.168 1.00 0.47 O ATOM 94 CB THR A 6 -2.059 -7.336 -5.181 1.00 0.47 C ATOM 95 OG1 THR A 6 -1.889 -6.181 -6.020 1.00 0.91 O ATOM 96 CG2 THR A 6 -3.537 -7.538 -4.881 1.00 1.03 C ATOM 0 H THR A 6 -1.730 -5.130 -4.029 1.00 0.27 H new ATOM 0 HA THR A 6 -1.591 -7.882 -3.141 1.00 0.35 H new ATOM 0 HB THR A 6 -1.688 -8.222 -5.696 1.00 0.47 H new ATOM 0 HG1 THR A 6 -2.402 -6.299 -6.847 1.00 0.91 H new ATOM 0 HG21 THR A 6 -4.084 -7.662 -5.815 1.00 1.03 H new ATOM 0 HG22 THR A 6 -3.665 -8.428 -4.265 1.00 1.03 H new ATOM 0 HG23 THR A 6 -3.922 -6.669 -4.348 1.00 1.03 H new ATOM 104 N TRP A 7 1.083 -6.931 -3.259 1.00 0.31 N ATOM 105 CA TRP A 7 2.520 -7.054 -3.430 1.00 0.37 C ATOM 106 C TRP A 7 3.011 -8.392 -2.888 1.00 0.40 C ATOM 107 O TRP A 7 3.371 -8.498 -1.715 1.00 0.54 O ATOM 108 CB TRP A 7 3.235 -5.898 -2.726 1.00 0.39 C ATOM 109 CG TRP A 7 4.697 -5.783 -3.049 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.678 -6.678 -2.740 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.345 -4.695 -3.715 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.892 -6.226 -3.194 1.00 0.66 N ATOM 113 CE2 TRP A 7 6.715 -5.008 -3.793 1.00 0.61 C ATOM 114 CE3 TRP A 7 4.899 -3.490 -4.261 1.00 0.51 C ATOM 115 CZ2 TRP A 7 7.641 -4.158 -4.392 1.00 0.68 C ATOM 116 CZ3 TRP A 7 5.820 -2.646 -4.854 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.175 -2.983 -4.917 1.00 0.67 C ATOM 0 H TRP A 7 0.800 -6.457 -2.401 1.00 0.31 H new ATOM 0 HA TRP A 7 2.749 -7.011 -4.495 1.00 0.37 H new ATOM 0 HB2 TRP A 7 2.742 -4.964 -2.995 1.00 0.39 H new ATOM 0 HB3 TRP A 7 3.122 -6.019 -1.649 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.522 -7.608 -2.214 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.781 -6.717 -3.100 1.00 0.66 H new ATOM 0 HE3 TRP A 7 3.854 -3.222 -4.221 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 8.689 -4.416 -4.441 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 5.486 -1.710 -5.276 1.00 0.61 H new ATOM 0 HH2 TRP A 7 7.868 -2.303 -5.389 1.00 0.67 H new ATOM 141 N GLY A 9 1.869 -11.150 -1.731 1.00 0.71 N ATOM 142 CA GLY A 9 1.401 -11.684 -0.467 1.00 0.81 C ATOM 143 C GLY A 9 1.497 -10.692 0.673 1.00 0.65 C ATOM 144 O GLY A 9 1.695 -11.080 1.824 1.00 0.80 O ATOM 0 HA2 GLY A 9 0.364 -12.003 -0.576 1.00 0.81 H new ATOM 0 HA3 GLY A 9 1.983 -12.571 -0.217 1.00 0.81 H new ATOM 148 N CYS A 10 1.358 -9.415 0.363 1.00 0.45 N ATOM 149 CA CYS A 10 1.363 -8.387 1.385 1.00 0.31 C ATOM 150 C CYS A 10 -0.010 -8.323 2.055 1.00 0.19 C ATOM 151 O CYS A 10 -0.135 -8.515 3.268 1.00 0.27 O ATOM 152 CB CYS A 10 1.746 -7.043 0.771 1.00 0.28 C ATOM 153 SG CYS A 10 2.047 -5.726 1.965 1.00 0.24 S ATOM 0 H CYS A 10 1.240 -9.067 -0.588 1.00 0.45 H new ATOM 0 HA CYS A 10 2.104 -8.630 2.147 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.643 -7.178 0.166 1.00 0.28 H new ATOM 0 HB3 CYS A 10 0.950 -6.728 0.096 1.00 0.28 H new ATOM 0 HG CYS A 10 2.878 -4.864 1.460 1.00 0.24 H new ATOM 158 N GLY A 11 -1.039 -8.068 1.248 1.00 0.15 N ATOM 159 CA GLY A 11 -2.409 -8.239 1.693 1.00 0.16 C ATOM 160 C GLY A 11 -2.952 -7.102 2.539 1.00 0.15 C ATOM 161 O GLY A 11 -4.082 -7.185 3.023 1.00 0.28 O ATOM 0 H GLY A 11 -0.944 -7.743 0.286 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -3.048 -8.359 0.818 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.477 -9.164 2.266 1.00 0.16 H new ATOM 165 N LYS A 12 -2.176 -6.042 2.718 1.00 0.11 N ATOM 166 CA LYS A 12 -2.635 -4.905 3.510 1.00 0.15 C ATOM 167 C LYS A 12 -3.717 -4.143 2.757 1.00 0.12 C ATOM 168 O LYS A 12 -3.518 -3.738 1.610 1.00 0.17 O ATOM 169 CB LYS A 12 -1.478 -3.964 3.875 1.00 0.24 C ATOM 170 CG LYS A 12 -0.626 -4.441 5.046 1.00 0.75 C ATOM 171 CD LYS A 12 0.158 -5.696 4.706 1.00 1.23 C ATOM 172 CE LYS A 12 1.018 -6.158 5.868 1.00 1.80 C ATOM 173 NZ LYS A 12 1.840 -7.345 5.509 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.237 -5.944 2.332 1.00 0.11 H new ATOM 0 HA LYS A 12 -3.051 -5.294 4.440 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.837 -3.839 3.002 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.886 -2.982 4.114 1.00 0.24 H new ATOM 0 HG2 LYS A 12 0.065 -3.650 5.337 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -1.268 -4.636 5.905 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -0.533 -6.491 4.427 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.791 -5.505 3.839 1.00 1.23 H new ATOM 0 HE2 LYS A 12 1.672 -5.345 6.182 1.00 1.80 H new ATOM 0 HE3 LYS A 12 0.380 -6.401 6.718 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 1.973 -7.943 6.350 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 1.356 -7.892 4.769 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 2.767 -7.032 5.157 1.00 2.23 H new ATOM 187 N ARG A 13 -4.861 -3.965 3.400 1.00 0.13 N ATOM 188 CA ARG A 13 -5.994 -3.302 2.773 1.00 0.13 C ATOM 189 C ARG A 13 -6.139 -1.875 3.271 1.00 0.12 C ATOM 190 O ARG A 13 -5.886 -1.580 4.442 1.00 0.16 O ATOM 191 CB ARG A 13 -7.284 -4.070 3.046 1.00 0.18 C ATOM 192 CG ARG A 13 -7.298 -5.465 2.455 1.00 0.84 C ATOM 193 CD ARG A 13 -8.613 -6.167 2.739 1.00 0.77 C ATOM 194 NE ARG A 13 -9.757 -5.419 2.213 1.00 1.57 N ATOM 195 CZ ARG A 13 -10.599 -5.885 1.292 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.429 -7.097 0.775 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -11.613 -5.135 0.888 1.00 3.21 N ATOM 0 H ARG A 13 -5.029 -4.271 4.358 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.808 -3.280 1.699 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.434 -4.140 4.123 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.125 -3.506 2.643 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -7.138 -5.408 1.378 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.475 -6.047 2.870 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -8.596 -7.163 2.296 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -8.729 -6.299 3.815 1.00 0.77 H new ATOM 0 HE ARG A 13 -9.920 -4.480 2.576 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -9.649 -7.678 1.083 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -11.078 -7.446 0.070 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -11.747 -4.204 1.282 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -12.260 -5.489 0.183 1.00 3.21 H new ATOM 211 N PHE A 14 -6.542 -0.993 2.372 1.00 0.11 N ATOM 212 CA PHE A 14 -6.726 0.410 2.685 1.00 0.12 C ATOM 213 C PHE A 14 -8.004 0.916 2.036 1.00 0.14 C ATOM 214 O PHE A 14 -8.447 0.374 1.024 1.00 0.23 O ATOM 215 CB PHE A 14 -5.531 1.220 2.179 1.00 0.15 C ATOM 216 CG PHE A 14 -4.211 0.690 2.650 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.720 1.034 3.896 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.467 -0.159 1.850 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.509 0.542 4.337 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.255 -0.654 2.285 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.777 -0.302 3.530 1.00 0.19 C ATOM 0 H PHE A 14 -6.751 -1.232 1.403 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.801 0.527 3.766 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.543 1.229 1.089 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.637 2.254 2.507 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.291 1.695 4.531 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.839 -0.437 0.875 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.135 0.818 5.312 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.682 -1.315 1.652 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.828 -0.688 3.873 1.00 0.19 H new ATOM 231 N THR A 15 -8.600 1.942 2.612 1.00 0.13 N ATOM 232 CA THR A 15 -9.802 2.529 2.048 1.00 0.16 C ATOM 233 C THR A 15 -9.482 3.825 1.316 1.00 0.14 C ATOM 234 O THR A 15 -10.379 4.528 0.850 1.00 0.28 O ATOM 235 CB THR A 15 -10.853 2.789 3.138 1.00 0.25 C ATOM 236 OG1 THR A 15 -10.234 3.389 4.286 1.00 1.03 O ATOM 237 CG2 THR A 15 -11.542 1.495 3.540 1.00 1.16 C ATOM 0 H THR A 15 -8.273 2.387 3.470 1.00 0.13 H new ATOM 0 HA THR A 15 -10.212 1.815 1.333 1.00 0.16 H new ATOM 0 HB THR A 15 -11.602 3.471 2.737 1.00 0.25 H new ATOM 0 HG1 THR A 15 -10.912 3.553 4.975 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.282 1.702 4.313 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.036 1.061 2.671 1.00 1.16 H new ATOM 0 HG23 THR A 15 -10.802 0.793 3.925 1.00 1.16 H new ATOM 245 N ARG A 16 -8.196 4.129 1.213 1.00 0.12 N ATOM 246 CA ARG A 16 -7.744 5.337 0.543 1.00 0.14 C ATOM 247 C ARG A 16 -6.554 5.025 -0.356 1.00 0.12 C ATOM 248 O ARG A 16 -5.616 4.331 0.050 1.00 0.13 O ATOM 249 CB ARG A 16 -7.355 6.403 1.571 1.00 0.24 C ATOM 250 CG ARG A 16 -8.502 6.867 2.454 1.00 0.36 C ATOM 251 CD ARG A 16 -8.118 8.108 3.241 1.00 1.34 C ATOM 252 NE ARG A 16 -7.687 9.191 2.357 1.00 2.17 N ATOM 253 CZ ARG A 16 -6.611 9.951 2.566 1.00 3.16 C ATOM 254 NH1 ARG A 16 -5.871 9.790 3.655 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -6.283 10.881 1.681 1.00 4.11 N ATOM 0 H ARG A 16 -7.444 3.551 1.588 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.561 5.720 -0.069 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.561 6.008 2.204 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.944 7.265 1.046 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.376 7.079 1.838 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.782 6.069 3.141 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -8.968 8.440 3.837 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -7.316 7.865 3.938 1.00 1.34 H new ATOM 0 HE ARG A 16 -8.247 9.377 1.525 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -6.123 9.080 4.342 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -5.050 10.377 3.805 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -6.852 11.013 0.845 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -5.461 11.465 1.836 1.00 4.11 H new ATOM 269 N SER A 17 -6.599 5.543 -1.578 1.00 0.15 N ATOM 270 CA SER A 17 -5.546 5.313 -2.555 1.00 0.18 C ATOM 271 C SER A 17 -4.253 5.985 -2.117 1.00 0.15 C ATOM 272 O SER A 17 -3.160 5.481 -2.369 1.00 0.17 O ATOM 273 CB SER A 17 -5.984 5.840 -3.920 1.00 0.27 C ATOM 274 OG SER A 17 -6.454 7.174 -3.819 1.00 0.75 O ATOM 0 H SER A 17 -7.362 6.130 -1.916 1.00 0.15 H new ATOM 0 HA SER A 17 -5.363 4.241 -2.630 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.147 5.797 -4.617 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.770 5.203 -4.326 1.00 0.27 H new ATOM 0 HG SER A 17 -6.728 7.492 -4.705 1.00 0.75 H new ATOM 280 N ASP A 18 -4.393 7.125 -1.453 1.00 0.14 N ATOM 281 CA ASP A 18 -3.247 7.840 -0.904 1.00 0.16 C ATOM 282 C ASP A 18 -2.596 7.021 0.196 1.00 0.11 C ATOM 283 O ASP A 18 -1.376 7.015 0.345 1.00 0.12 O ATOM 284 CB ASP A 18 -3.669 9.202 -0.350 1.00 0.25 C ATOM 285 CG ASP A 18 -2.538 9.900 0.375 1.00 1.21 C ATOM 286 OD1 ASP A 18 -1.672 10.499 -0.295 1.00 1.91 O ATOM 287 OD2 ASP A 18 -2.512 9.859 1.621 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.292 7.576 -1.281 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.529 7.998 -1.709 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -4.018 9.833 -1.168 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -4.509 9.070 0.332 1.00 0.25 H new ATOM 292 N GLU A 19 -3.427 6.319 0.951 1.00 0.10 N ATOM 293 CA GLU A 19 -2.954 5.472 2.030 1.00 0.10 C ATOM 294 C GLU A 19 -2.199 4.284 1.452 1.00 0.08 C ATOM 295 O GLU A 19 -1.155 3.885 1.969 1.00 0.10 O ATOM 296 CB GLU A 19 -4.132 4.992 2.876 1.00 0.16 C ATOM 297 CG GLU A 19 -3.730 4.450 4.231 1.00 0.63 C ATOM 298 CD GLU A 19 -3.154 5.520 5.129 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.932 6.346 5.648 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.924 5.539 5.324 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.440 6.321 0.833 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.281 6.045 2.668 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.827 5.820 3.018 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.668 4.216 2.329 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.599 4.003 4.713 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -2.995 3.656 4.099 1.00 0.63 H new ATOM 307 N LEU A 20 -2.736 3.730 0.370 1.00 0.07 N ATOM 308 CA LEU A 20 -2.079 2.647 -0.345 1.00 0.08 C ATOM 309 C LEU A 20 -0.731 3.102 -0.897 1.00 0.08 C ATOM 310 O LEU A 20 0.271 2.425 -0.708 1.00 0.09 O ATOM 311 CB LEU A 20 -2.969 2.134 -1.480 1.00 0.10 C ATOM 312 CG LEU A 20 -2.334 1.062 -2.372 1.00 0.10 C ATOM 313 CD1 LEU A 20 -2.056 -0.205 -1.579 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.226 0.756 -3.566 1.00 0.17 C ATOM 0 H LEU A 20 -3.629 4.017 -0.031 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.907 1.833 0.359 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.884 1.729 -1.048 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.258 2.979 -2.104 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.385 1.451 -2.742 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.605 -0.952 -2.233 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.372 0.021 -0.761 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.991 -0.593 -1.174 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.755 -0.008 -4.185 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.192 0.394 -3.215 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.370 1.662 -4.154 1.00 0.17 H new ATOM 326 N GLN A 21 -0.711 4.252 -1.568 1.00 0.10 N ATOM 327 CA GLN A 21 0.535 4.796 -2.115 1.00 0.12 C ATOM 328 C GLN A 21 1.549 5.047 -1.003 1.00 0.09 C ATOM 329 O GLN A 21 2.721 4.672 -1.115 1.00 0.11 O ATOM 330 CB GLN A 21 0.269 6.091 -2.889 1.00 0.19 C ATOM 331 CG GLN A 21 -0.452 5.875 -4.210 1.00 1.06 C ATOM 332 CD GLN A 21 0.325 4.978 -5.155 1.00 1.66 C ATOM 333 OE1 GLN A 21 0.167 3.758 -5.142 1.00 2.34 O ATOM 334 NE2 GLN A 21 1.167 5.575 -5.983 1.00 2.22 N ATOM 0 H GLN A 21 -1.537 4.824 -1.746 1.00 0.10 H new ATOM 0 HA GLN A 21 0.949 4.059 -2.803 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.324 6.761 -2.266 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.218 6.591 -3.081 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -1.431 5.435 -4.019 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -0.624 6.839 -4.688 1.00 1.06 H new ATOM 0 HE21 GLN A 21 1.269 6.590 -5.962 1.00 2.22 H new ATOM 0 HE22 GLN A 21 1.714 5.021 -6.642 1.00 2.22 H new ATOM 343 N ARG A 22 1.077 5.674 0.068 1.00 0.11 N ATOM 344 CA ARG A 22 1.882 5.904 1.260 1.00 0.15 C ATOM 345 C ARG A 22 2.525 4.597 1.712 1.00 0.11 C ATOM 346 O ARG A 22 3.745 4.508 1.860 1.00 0.15 O ATOM 347 CB ARG A 22 0.987 6.471 2.364 1.00 0.25 C ATOM 348 CG ARG A 22 1.677 6.709 3.696 1.00 0.37 C ATOM 349 CD ARG A 22 0.672 7.185 4.732 1.00 0.51 C ATOM 350 NE ARG A 22 1.261 7.353 6.056 1.00 1.09 N ATOM 351 CZ ARG A 22 0.545 7.512 7.168 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.781 7.437 7.125 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 1.156 7.711 8.326 1.00 2.47 N ATOM 0 H ARG A 22 0.126 6.037 0.134 1.00 0.11 H new ATOM 0 HA ARG A 22 2.675 6.618 1.039 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.564 7.414 2.018 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.154 5.786 2.522 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.153 5.789 4.036 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.466 7.451 3.577 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.244 8.133 4.407 1.00 0.51 H new ATOM 0 HD3 ARG A 22 -0.148 6.469 4.792 1.00 0.51 H new ATOM 0 HE ARG A 22 2.278 7.348 6.135 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -1.253 7.257 6.239 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -1.327 7.559 7.978 1.00 1.42 H new ATOM 0 HH21 ARG A 22 2.175 7.743 8.366 1.00 2.47 H new ATOM 0 HH22 ARG A 22 0.608 7.833 9.178 1.00 2.47 H new ATOM 367 N HIS A 23 1.690 3.581 1.880 1.00 0.10 N ATOM 368 CA HIS A 23 2.148 2.258 2.273 1.00 0.10 C ATOM 369 C HIS A 23 3.167 1.715 1.272 1.00 0.11 C ATOM 370 O HIS A 23 4.202 1.187 1.664 1.00 0.17 O ATOM 371 CB HIS A 23 0.953 1.301 2.396 1.00 0.12 C ATOM 372 CG HIS A 23 1.341 -0.142 2.434 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.637 -0.858 3.592 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.532 -0.995 1.404 1.00 0.12 C ATOM 375 CE1 HIS A 23 2.006 -2.099 3.218 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.949 -2.196 1.913 1.00 0.15 N ATOM 0 H HIS A 23 0.681 3.651 1.748 1.00 0.10 H new ATOM 0 HA HIS A 23 2.637 2.337 3.244 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.397 1.543 3.302 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.279 1.465 1.555 1.00 0.12 H new ATOM 0 HD2 HIS A 23 1.382 -0.769 0.359 1.00 0.12 H new ATOM 0 HE1 HIS A 23 2.303 -2.891 3.890 1.00 0.19 H new ATOM 0 HE2 HIS A 23 2.177 -3.027 1.367 1.00 0.15 H new ATOM 384 N LYS A 24 2.867 1.851 -0.015 1.00 0.10 N ATOM 385 CA LYS A 24 3.745 1.353 -1.074 1.00 0.14 C ATOM 386 C LYS A 24 5.152 1.921 -0.935 1.00 0.15 C ATOM 387 O LYS A 24 6.136 1.267 -1.302 1.00 0.17 O ATOM 388 CB LYS A 24 3.192 1.710 -2.456 1.00 0.22 C ATOM 389 CG LYS A 24 1.916 0.973 -2.840 1.00 0.28 C ATOM 390 CD LYS A 24 2.178 -0.489 -3.158 1.00 1.08 C ATOM 391 CE LYS A 24 0.941 -1.150 -3.744 1.00 1.23 C ATOM 392 NZ LYS A 24 1.180 -2.576 -4.088 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.018 2.304 -0.354 1.00 0.10 H new ATOM 0 HA LYS A 24 3.789 0.269 -0.973 1.00 0.14 H new ATOM 0 HB2 LYS A 24 3.000 2.782 -2.490 1.00 0.22 H new ATOM 0 HB3 LYS A 24 3.956 1.499 -3.204 1.00 0.22 H new ATOM 0 HG2 LYS A 24 1.197 1.043 -2.024 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.464 1.457 -3.706 1.00 0.28 H new ATOM 0 HD2 LYS A 24 3.006 -0.569 -3.863 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.480 -1.013 -2.251 1.00 1.08 H new ATOM 0 HE2 LYS A 24 0.121 -1.082 -3.029 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.630 -0.609 -4.638 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.391 -2.931 -4.664 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 2.066 -2.660 -4.626 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 1.251 -3.137 -3.215 1.00 1.43 H new ATOM 406 N ARG A 25 5.249 3.124 -0.379 1.00 0.17 N ATOM 407 CA ARG A 25 6.535 3.784 -0.227 1.00 0.22 C ATOM 408 C ARG A 25 7.453 3.020 0.728 1.00 0.25 C ATOM 409 O ARG A 25 8.654 3.282 0.779 1.00 0.39 O ATOM 410 CB ARG A 25 6.349 5.226 0.242 1.00 0.33 C ATOM 411 CG ARG A 25 5.483 6.048 -0.698 1.00 0.46 C ATOM 412 CD ARG A 25 5.474 7.517 -0.317 1.00 0.63 C ATOM 413 NE ARG A 25 6.766 8.155 -0.563 1.00 1.40 N ATOM 414 CZ ARG A 25 7.037 9.423 -0.267 1.00 2.00 C ATOM 415 NH1 ARG A 25 6.110 10.189 0.296 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 8.231 9.929 -0.547 1.00 2.90 N ATOM 0 H ARG A 25 4.454 3.658 -0.028 1.00 0.17 H new ATOM 0 HA ARG A 25 7.016 3.796 -1.205 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.898 5.224 1.234 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.326 5.701 0.336 1.00 0.33 H new ATOM 0 HG2 ARG A 25 5.850 5.940 -1.719 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.464 5.663 -0.683 1.00 0.46 H new ATOM 0 HD2 ARG A 25 4.701 8.034 -0.885 1.00 0.63 H new ATOM 0 HD3 ARG A 25 5.216 7.616 0.737 1.00 0.63 H new ATOM 0 HE ARG A 25 7.504 7.594 -0.987 1.00 1.40 H new ATOM 0 HH11 ARG A 25 5.188 9.805 0.502 1.00 1.85 H new ATOM 0 HH12 ARG A 25 6.320 11.161 0.522 1.00 1.85 H new ATOM 0 HH21 ARG A 25 8.941 9.346 -0.989 1.00 2.90 H new ATOM 0 HH22 ARG A 25 8.439 10.901 -0.320 1.00 2.90 H new ATOM 430 N THR A 26 6.897 2.071 1.473 1.00 0.25 N ATOM 431 CA THR A 26 7.711 1.223 2.333 1.00 0.32 C ATOM 432 C THR A 26 8.390 0.133 1.507 1.00 0.33 C ATOM 433 O THR A 26 9.516 -0.269 1.797 1.00 0.47 O ATOM 434 CB THR A 26 6.891 0.571 3.468 1.00 0.41 C ATOM 435 OG1 THR A 26 5.869 -0.273 2.925 1.00 0.83 O ATOM 436 CG2 THR A 26 6.259 1.632 4.358 1.00 0.59 C ATOM 0 H THR A 26 5.897 1.871 1.499 1.00 0.25 H new ATOM 0 HA THR A 26 8.461 1.866 2.794 1.00 0.32 H new ATOM 0 HB THR A 26 7.571 -0.032 4.070 1.00 0.41 H new ATOM 0 HG1 THR A 26 5.161 0.281 2.534 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.687 1.149 5.150 1.00 0.59 H new ATOM 0 HG22 THR A 26 7.041 2.249 4.800 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.596 2.259 3.762 1.00 0.59 H new ATOM 444 N HIS A 27 7.709 -0.322 0.457 1.00 0.28 N ATOM 445 CA HIS A 27 8.270 -1.326 -0.441 1.00 0.30 C ATOM 446 C HIS A 27 9.316 -0.681 -1.331 1.00 0.34 C ATOM 447 O HIS A 27 10.351 -1.274 -1.637 1.00 0.38 O ATOM 448 CB HIS A 27 7.194 -1.957 -1.333 1.00 0.30 C ATOM 449 CG HIS A 27 6.171 -2.794 -0.627 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.383 -4.105 -0.204 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.877 -2.513 -0.345 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.222 -4.569 0.297 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.310 -3.633 0.226 1.00 0.24 N ATOM 0 H HIS A 27 6.770 -0.011 0.209 1.00 0.28 H new ATOM 0 HA HIS A 27 8.712 -2.108 0.175 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.678 -1.159 -1.867 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.687 -2.575 -2.083 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.261 -4.621 -0.263 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.376 -1.575 -0.534 1.00 0.21 H new ATOM 0 HE1 HIS A 27 5.067 -5.561 0.696 1.00 0.34 H new