USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 155 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 4 CYS SG : rot -170:sc= 0.873 USER MOD Set 1.2: A 9 CYS SG : rot -143:sc= 0.376 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.385 K(o=2,f=1.1) USER MOD Set 1.4: A 23 LYS NZ :NH3+ -163:sc= 1.27 (180deg=0) USER MOD Set 1.5: A 26 HIS : no HE2:sc= -0.165 K(o=2,f=1.1) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 14:sc= 1.19 USER MOD Single : A 16 SER OG : rot 5:sc= 0.217 USER MOD Single : A 20 GLN : amide:sc= -1.38! K(o=-1.4!,f=-0.066) USER MOD Single : A 25 THR OG1 : rot -32:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.732 -0.295 3.906 1.00 0.94 N ATOM 2 CA PRO A 1 -10.670 -0.061 2.906 1.00 0.45 C ATOM 3 C PRO A 1 -9.385 0.376 3.591 1.00 0.37 C ATOM 4 O PRO A 1 -9.415 0.863 4.718 1.00 0.55 O ATOM 5 CB PRO A 1 -11.136 1.008 1.930 1.00 1.13 C ATOM 6 CG PRO A 1 -12.440 1.457 2.494 1.00 1.31 C ATOM 7 CD PRO A 1 -12.949 0.316 3.346 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.490 0.126 4.803 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.866 -1.293 4.072 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.470 -0.986 2.366 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -10.423 1.830 1.866 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.252 0.608 0.923 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -12.315 2.361 3.089 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -13.147 1.694 1.699 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -13.612 0.674 4.133 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.516 -0.401 2.752 1.00 1.20 H new ATOM 17 N PHE A 2 -8.264 0.202 2.908 1.00 0.25 N ATOM 18 CA PHE A 2 -6.969 0.565 3.460 1.00 0.26 C ATOM 19 C PHE A 2 -6.343 1.659 2.606 1.00 0.26 C ATOM 20 O PHE A 2 -6.310 1.539 1.385 1.00 0.37 O ATOM 21 CB PHE A 2 -6.045 -0.653 3.505 1.00 0.34 C ATOM 22 CG PHE A 2 -6.654 -1.842 4.188 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.173 -2.893 3.449 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.716 -1.905 5.570 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.742 -3.983 4.075 1.00 0.32 C ATOM 26 CE2 PHE A 2 -7.283 -2.994 6.202 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.796 -4.035 5.453 1.00 0.35 C ATOM 0 H PHE A 2 -8.226 -0.190 1.967 1.00 0.25 H new ATOM 0 HA PHE A 2 -7.108 0.931 4.477 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.772 -0.930 2.487 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -5.123 -0.381 4.020 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.132 -2.859 2.370 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -6.316 -1.093 6.160 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.145 -4.795 3.487 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -7.325 -3.032 7.281 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.239 -4.888 5.945 1.00 0.35 H new ATOM 59 N CYS A 4 -2.973 3.970 1.706 1.00 0.22 N ATOM 60 CA CYS A 4 -1.547 4.195 1.841 1.00 0.30 C ATOM 61 C CYS A 4 -1.277 5.671 2.092 1.00 0.67 C ATOM 62 O CYS A 4 -1.237 6.473 1.159 1.00 1.71 O ATOM 63 CB CYS A 4 -0.803 3.732 0.588 1.00 0.29 C ATOM 64 SG CYS A 4 0.982 4.017 0.650 1.00 0.40 S ATOM 0 HA CYS A 4 -1.185 3.614 2.689 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.986 2.668 0.441 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.214 4.249 -0.279 1.00 0.29 H new ATOM 0 HG CYS A 4 1.499 3.786 -0.520 1.00 0.40 H new ATOM 69 N THR A 5 -1.089 6.021 3.351 1.00 0.40 N ATOM 70 CA THR A 5 -0.860 7.402 3.729 1.00 0.47 C ATOM 71 C THR A 5 0.633 7.696 3.813 1.00 0.41 C ATOM 72 O THR A 5 1.092 8.413 4.703 1.00 0.54 O ATOM 73 CB THR A 5 -1.542 7.729 5.072 1.00 0.82 C ATOM 74 OG1 THR A 5 -1.134 6.787 6.076 1.00 1.39 O ATOM 75 CG2 THR A 5 -3.055 7.692 4.929 1.00 1.47 C ATOM 0 H THR A 5 -1.091 5.364 4.132 1.00 0.40 H new ATOM 0 HA THR A 5 -1.299 8.036 2.958 1.00 0.47 H new ATOM 0 HB THR A 5 -1.240 8.733 5.371 1.00 0.82 H new ATOM 0 HG1 THR A 5 -1.571 7.004 6.926 1.00 1.39 H new ATOM 0 HG21 THR A 5 -3.517 7.926 5.888 1.00 1.47 H new ATOM 0 HG22 THR A 5 -3.368 8.426 4.187 1.00 1.47 H new ATOM 0 HG23 THR A 5 -3.366 6.697 4.609 1.00 1.47 H new ATOM 83 N TRP A 6 1.382 7.123 2.880 1.00 0.37 N ATOM 84 CA TRP A 6 2.816 7.337 2.798 1.00 0.47 C ATOM 85 C TRP A 6 3.102 8.799 2.483 1.00 0.61 C ATOM 86 O TRP A 6 2.270 9.476 1.875 1.00 0.63 O ATOM 87 CB TRP A 6 3.409 6.432 1.711 1.00 0.47 C ATOM 88 CG TRP A 6 4.903 6.355 1.724 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.775 7.179 1.074 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.700 5.385 2.407 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.067 6.784 1.318 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.046 5.683 2.135 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.403 4.292 3.227 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.095 4.928 2.653 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.445 3.546 3.741 1.00 0.82 C ATOM 96 CH2 TRP A 6 7.775 3.867 3.454 1.00 0.94 C ATOM 0 H TRP A 6 1.012 6.500 2.163 1.00 0.37 H new ATOM 0 HA TRP A 6 3.276 7.089 3.755 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.004 5.427 1.830 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.084 6.794 0.736 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.490 8.019 0.458 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.905 7.235 0.952 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.379 4.036 3.454 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.123 5.171 2.430 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.229 2.700 4.376 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.567 3.264 3.874 1.00 0.94 H new ATOM 120 N GLY A 8 3.681 11.657 0.680 1.00 0.95 N ATOM 121 CA GLY A 8 3.602 12.003 -0.726 1.00 0.93 C ATOM 122 C GLY A 8 2.722 11.051 -1.514 1.00 0.76 C ATOM 123 O GLY A 8 2.714 11.073 -2.746 1.00 0.83 O ATOM 0 HA2 GLY A 8 3.214 13.017 -0.825 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.605 12.002 -1.153 1.00 0.93 H new ATOM 127 N CYS A 9 1.986 10.213 -0.802 1.00 0.61 N ATOM 128 CA CYS A 9 1.122 9.231 -1.429 1.00 0.55 C ATOM 129 C CYS A 9 -0.298 9.361 -0.885 1.00 0.92 C ATOM 130 O CYS A 9 -0.574 10.233 -0.059 1.00 1.94 O ATOM 131 CB CYS A 9 1.667 7.830 -1.157 1.00 0.42 C ATOM 132 SG CYS A 9 0.947 6.521 -2.174 1.00 0.36 S ATOM 0 H CYS A 9 1.971 10.195 0.218 1.00 0.61 H new ATOM 0 HA CYS A 9 1.098 9.403 -2.505 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.746 7.839 -1.313 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.499 7.588 -0.108 1.00 0.42 H new ATOM 0 HG CYS A 9 0.815 5.441 -1.462 1.00 0.36 H new ATOM 137 N GLY A 10 -1.190 8.490 -1.344 1.00 0.51 N ATOM 138 CA GLY A 10 -2.566 8.523 -0.890 1.00 0.65 C ATOM 139 C GLY A 10 -3.471 7.627 -1.714 1.00 0.58 C ATOM 140 O GLY A 10 -4.537 8.050 -2.157 1.00 0.90 O ATOM 0 H GLY A 10 -0.983 7.759 -2.025 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.608 8.215 0.155 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -2.936 9.547 -0.935 1.00 0.65 H new ATOM 144 N LYS A 11 -3.052 6.386 -1.914 1.00 0.37 N ATOM 145 CA LYS A 11 -3.818 5.439 -2.716 1.00 0.28 C ATOM 146 C LYS A 11 -4.704 4.566 -1.823 1.00 0.22 C ATOM 147 O LYS A 11 -4.316 4.235 -0.704 1.00 0.28 O ATOM 148 CB LYS A 11 -2.869 4.563 -3.540 1.00 0.36 C ATOM 149 CG LYS A 11 -2.126 5.308 -4.642 1.00 0.42 C ATOM 150 CD LYS A 11 -3.077 5.808 -5.721 1.00 0.67 C ATOM 151 CE LYS A 11 -2.331 6.326 -6.944 1.00 1.05 C ATOM 152 NZ LYS A 11 -1.504 7.524 -6.639 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.184 6.009 -1.532 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.462 6.000 -3.393 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.140 4.108 -2.870 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.441 3.750 -3.988 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.587 6.152 -4.212 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.382 4.649 -5.089 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.744 4.999 -6.019 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.702 6.603 -5.314 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.691 5.536 -7.337 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -3.049 6.573 -7.726 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.017 7.838 -7.502 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -2.116 8.289 -6.289 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -0.800 7.284 -5.912 1.00 1.40 H new ATOM 193 N PHE A 13 -6.981 0.960 -1.215 1.00 0.13 N ATOM 194 CA PHE A 13 -7.099 -0.429 -1.630 1.00 0.12 C ATOM 195 C PHE A 13 -8.116 -1.156 -0.760 1.00 0.16 C ATOM 196 O PHE A 13 -8.630 -0.591 0.209 1.00 0.32 O ATOM 197 CB PHE A 13 -5.735 -1.107 -1.520 1.00 0.18 C ATOM 198 CG PHE A 13 -4.667 -0.391 -2.287 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.488 -0.635 -3.637 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.832 0.511 -1.655 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.496 0.008 -4.343 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.837 1.160 -2.355 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.714 0.961 -3.713 1.00 0.36 C ATOM 0 HA PHE A 13 -7.440 -0.467 -2.664 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.446 -1.164 -0.470 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.813 -2.131 -1.885 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.134 -1.338 -4.143 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.960 0.710 -0.601 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.329 -0.230 -5.383 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.156 1.822 -1.841 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.009 1.547 -4.284 1.00 0.36 H new ATOM 213 N THR A 14 -8.414 -2.402 -1.111 1.00 0.20 N ATOM 214 CA THR A 14 -9.393 -3.186 -0.370 1.00 0.26 C ATOM 215 C THR A 14 -8.752 -4.377 0.340 1.00 0.18 C ATOM 216 O THR A 14 -9.310 -4.912 1.298 1.00 0.32 O ATOM 217 CB THR A 14 -10.530 -3.676 -1.293 1.00 0.46 C ATOM 218 OG1 THR A 14 -9.991 -4.278 -2.482 1.00 1.31 O ATOM 219 CG2 THR A 14 -11.447 -2.523 -1.676 1.00 0.93 C ATOM 0 H THR A 14 -7.993 -2.889 -1.902 1.00 0.20 H new ATOM 0 HA THR A 14 -9.813 -2.525 0.388 1.00 0.26 H new ATOM 0 HB THR A 14 -11.108 -4.421 -0.747 1.00 0.46 H new ATOM 0 HG1 THR A 14 -9.036 -4.456 -2.354 1.00 1.31 H new ATOM 0 HG21 THR A 14 -12.241 -2.890 -2.326 1.00 0.93 H new ATOM 0 HG22 THR A 14 -11.885 -2.092 -0.776 1.00 0.93 H new ATOM 0 HG23 THR A 14 -10.872 -1.760 -2.201 1.00 0.93 H new ATOM 227 N ARG A 15 -7.582 -4.792 -0.124 1.00 0.16 N ATOM 228 CA ARG A 15 -6.870 -5.892 0.508 1.00 0.16 C ATOM 229 C ARG A 15 -5.506 -5.438 1.004 1.00 0.14 C ATOM 230 O ARG A 15 -4.794 -4.692 0.323 1.00 0.14 O ATOM 231 CB ARG A 15 -6.707 -7.059 -0.465 1.00 0.29 C ATOM 232 CG ARG A 15 -8.024 -7.672 -0.911 1.00 0.31 C ATOM 233 CD ARG A 15 -7.799 -8.876 -1.809 1.00 0.92 C ATOM 234 NE ARG A 15 -9.053 -9.460 -2.282 1.00 1.27 N ATOM 235 CZ ARG A 15 -9.179 -10.725 -2.689 1.00 1.98 C ATOM 236 NH1 ARG A 15 -8.126 -11.535 -2.689 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -10.358 -11.176 -3.102 1.00 2.55 N ATOM 0 H ARG A 15 -7.108 -4.386 -0.931 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.459 -6.226 1.362 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.161 -6.714 -1.343 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -6.098 -7.831 0.006 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.602 -7.971 -0.037 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.613 -6.925 -1.443 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -7.194 -8.579 -2.665 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -7.232 -9.631 -1.265 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.881 -8.865 -2.302 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -7.218 -11.191 -2.377 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -8.226 -12.501 -3.001 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -11.168 -10.556 -3.108 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -10.454 -12.143 -3.413 1.00 2.55 H new ATOM 251 N SER A 16 -5.159 -5.901 2.201 1.00 0.15 N ATOM 252 CA SER A 16 -3.901 -5.551 2.845 1.00 0.17 C ATOM 253 C SER A 16 -2.713 -6.061 2.045 1.00 0.15 C ATOM 254 O SER A 16 -1.662 -5.433 2.021 1.00 0.17 O ATOM 255 CB SER A 16 -3.865 -6.116 4.262 1.00 0.24 C ATOM 256 OG SER A 16 -4.961 -5.634 5.022 1.00 1.27 O ATOM 0 H SER A 16 -5.744 -6.530 2.751 1.00 0.15 H new ATOM 0 HA SER A 16 -3.833 -4.464 2.891 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.892 -7.205 4.225 1.00 0.24 H new ATOM 0 HB3 SER A 16 -2.929 -5.837 4.746 1.00 0.24 H new ATOM 0 HG SER A 16 -5.548 -5.099 4.447 1.00 1.27 H new ATOM 277 N GLU A 18 -3.018 -5.976 -2.048 1.00 0.14 N ATOM 278 CA GLU A 18 -2.891 -4.757 -2.833 1.00 0.21 C ATOM 279 C GLU A 18 -2.037 -3.731 -2.105 1.00 0.15 C ATOM 280 O GLU A 18 -1.108 -3.170 -2.676 1.00 0.18 O ATOM 281 CB GLU A 18 -4.261 -4.137 -3.089 1.00 0.39 C ATOM 282 CG GLU A 18 -5.239 -5.033 -3.814 1.00 0.56 C ATOM 283 CD GLU A 18 -6.585 -4.365 -3.986 1.00 1.75 C ATOM 284 OE1 GLU A 18 -7.380 -4.361 -3.019 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.855 -3.824 -5.080 1.00 2.01 O1- ATOM 0 HA GLU A 18 -2.420 -5.028 -3.778 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.697 -3.846 -2.133 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -4.128 -3.224 -3.669 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.836 -5.297 -4.792 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.362 -5.963 -3.259 1.00 0.56 H new ATOM 292 N LEU A 19 -2.372 -3.493 -0.844 1.00 0.15 N ATOM 293 CA LEU A 19 -1.724 -2.456 -0.055 1.00 0.17 C ATOM 294 C LEU A 19 -0.233 -2.746 0.115 1.00 0.16 C ATOM 295 O LEU A 19 0.601 -1.878 -0.120 1.00 0.19 O ATOM 296 CB LEU A 19 -2.434 -2.334 1.307 1.00 0.22 C ATOM 297 CG LEU A 19 -2.000 -1.176 2.227 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.697 -1.496 2.946 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.866 0.124 1.444 1.00 0.86 C ATOM 0 H LEU A 19 -3.095 -4.009 -0.343 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.804 -1.504 -0.579 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.504 -2.236 1.123 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.288 -3.269 1.849 1.00 0.22 H new ATOM 0 HG LEU A 19 -2.779 -1.049 2.978 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.420 -0.659 3.586 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -0.828 -2.391 3.555 1.00 0.69 H new ATOM 0 HD13 LEU A 19 0.091 -1.668 2.212 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.559 0.924 2.117 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.118 0.002 0.661 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.825 0.378 0.993 1.00 0.86 H new ATOM 311 N GLN A 20 0.088 -3.967 0.514 1.00 0.16 N ATOM 312 CA GLN A 20 1.466 -4.346 0.797 1.00 0.21 C ATOM 313 C GLN A 20 2.274 -4.527 -0.485 1.00 0.16 C ATOM 314 O GLN A 20 3.353 -3.946 -0.639 1.00 0.16 O ATOM 315 CB GLN A 20 1.495 -5.627 1.632 1.00 0.30 C ATOM 316 CG GLN A 20 2.885 -6.039 2.094 1.00 0.37 C ATOM 317 CD GLN A 20 2.849 -7.185 3.088 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.747 -8.027 3.120 1.00 1.82 O ATOM 319 NE2 GLN A 20 1.821 -7.218 3.921 1.00 1.83 N ATOM 0 H GLN A 20 -0.590 -4.717 0.650 1.00 0.16 H new ATOM 0 HA GLN A 20 1.928 -3.538 1.364 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.859 -5.492 2.507 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.063 -6.439 1.047 1.00 0.30 H new ATOM 0 HG2 GLN A 20 3.481 -6.331 1.229 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.382 -5.182 2.549 1.00 0.37 H new ATOM 0 HE21 GLN A 20 1.096 -6.503 3.865 1.00 1.83 H new ATOM 0 HE22 GLN A 20 1.754 -7.958 4.619 1.00 1.83 H new ATOM 355 N HIS A 22 1.423 -2.649 -3.554 1.00 0.15 N ATOM 356 CA HIS A 22 1.674 -1.242 -3.785 1.00 0.15 C ATOM 357 C HIS A 22 2.821 -0.733 -2.914 1.00 0.13 C ATOM 358 O HIS A 22 3.737 -0.085 -3.423 1.00 0.12 O ATOM 359 CB HIS A 22 0.394 -0.440 -3.526 1.00 0.20 C ATOM 360 CG HIS A 22 0.625 1.030 -3.392 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.528 1.945 -4.437 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.009 1.735 -2.305 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.870 3.152 -3.950 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.160 3.043 -2.680 1.00 0.18 N ATOM 0 HA HIS A 22 1.972 -1.109 -4.825 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.306 -0.616 -4.342 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.078 -0.809 -2.616 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.249 1.738 -5.396 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.169 1.336 -1.314 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.900 4.069 -4.520 1.00 0.21 H new ATOM 372 N LYS A 23 2.761 -1.025 -1.607 1.00 0.18 N ATOM 373 CA LYS A 23 3.761 -0.535 -0.656 1.00 0.19 C ATOM 374 C LYS A 23 5.150 -0.835 -1.184 1.00 0.17 C ATOM 375 O LYS A 23 6.052 0.000 -1.112 1.00 0.18 O ATOM 376 CB LYS A 23 3.562 -1.166 0.726 1.00 0.27 C ATOM 377 CG LYS A 23 4.366 -0.499 1.838 1.00 0.73 C ATOM 378 CD LYS A 23 3.821 0.881 2.193 1.00 0.61 C ATOM 379 CE LYS A 23 2.401 0.803 2.745 1.00 0.85 C ATOM 380 NZ LYS A 23 1.888 2.141 3.143 1.00 1.01 N1+ ATOM 0 H LYS A 23 2.029 -1.598 -1.187 1.00 0.18 H new ATOM 0 HA LYS A 23 3.643 0.543 -0.547 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.504 -1.125 0.983 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.837 -2.219 0.675 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.352 -1.133 2.725 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.407 -0.408 1.527 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.472 1.351 2.930 1.00 0.61 H new ATOM 0 HD3 LYS A 23 3.832 1.516 1.307 1.00 0.61 H new ATOM 0 HE2 LYS A 23 1.742 0.370 1.992 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.382 0.136 3.607 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.063 2.025 3.765 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.633 2.662 3.649 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 1.610 2.673 2.294 1.00 1.01 H new ATOM 421 N THR A 25 6.416 0.067 -4.443 1.00 0.16 N ATOM 422 CA THR A 25 6.919 1.299 -5.031 1.00 0.23 C ATOM 423 C THR A 25 7.600 2.187 -3.987 1.00 0.22 C ATOM 424 O THR A 25 8.325 3.120 -4.335 1.00 0.34 O ATOM 425 CB THR A 25 5.794 2.088 -5.742 1.00 0.34 C ATOM 426 OG1 THR A 25 6.355 3.175 -6.491 1.00 1.33 O ATOM 427 CG2 THR A 25 4.779 2.633 -4.744 1.00 1.09 C ATOM 0 HA THR A 25 7.663 1.011 -5.774 1.00 0.23 H new ATOM 0 HB THR A 25 5.280 1.401 -6.414 1.00 0.34 H new ATOM 0 HG1 THR A 25 7.161 3.502 -6.039 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.003 3.182 -5.277 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.327 1.806 -4.196 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.280 3.302 -4.044 1.00 1.09 H new ATOM 435 N HIS A 26 7.368 1.908 -2.711 1.00 0.20 N ATOM 436 CA HIS A 26 8.023 2.663 -1.652 1.00 0.25 C ATOM 437 C HIS A 26 9.134 1.826 -1.039 1.00 0.30 C ATOM 438 O HIS A 26 10.314 2.169 -1.124 1.00 0.38 O ATOM 439 CB HIS A 26 7.039 3.069 -0.545 1.00 0.25 C ATOM 440 CG HIS A 26 5.819 3.806 -1.008 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.833 5.044 -1.643 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.514 3.468 -0.876 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.553 5.408 -1.860 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.751 4.481 -1.410 1.00 0.25 N ATOM 0 H HIS A 26 6.739 1.173 -2.387 1.00 0.20 H new ATOM 0 HA HIS A 26 8.429 3.570 -2.099 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.721 2.170 -0.017 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.567 3.692 0.177 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.662 5.580 -1.898 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.137 2.560 -0.429 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.239 6.326 -2.334 1.00 0.30 H new