USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=10 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 -118:sc= 0.922 USER MOD Set 1.2: A 9 CYS SG : rot 170:sc= 0.305 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.31 X(o=0.9,f=1.1) USER MOD Set 1.4: A 23 LYS NZ :NH3+ -165:sc= 0.943 (180deg=0) USER MOD Set 1.5: A 26 HIS : no HE2:sc= 0.043 K(o=0.9,f=0.12) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc=-0.000563 (180deg=-0.0557) USER MOD Single : A 14 THR OG1 : rot -32:sc= 0.581 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00376 USER MOD Single : A 20 GLN : amide:sc= -0.817 X(o=-0.82,f=-0.47) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.414 -0.136 4.277 1.00 0.94 N ATOM 2 CA PRO A 1 -10.364 -0.171 3.238 1.00 0.45 C ATOM 3 C PRO A 1 -9.009 0.124 3.860 1.00 0.37 C ATOM 4 O PRO A 1 -8.903 0.319 5.072 1.00 0.55 O ATOM 5 CB PRO A 1 -10.686 0.863 2.170 1.00 1.13 C ATOM 6 CG PRO A 1 -11.760 1.676 2.792 1.00 1.31 C ATOM 7 CD PRO A 1 -12.464 0.768 3.770 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.039 0.202 5.163 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.788 -1.069 4.448 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.330 -1.162 2.785 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.815 1.470 1.922 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.021 0.394 1.245 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.345 2.547 3.299 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.453 2.047 2.037 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -12.919 1.338 4.580 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.264 0.210 3.284 1.00 1.20 H new ATOM 17 N PHE A 2 -7.981 0.147 3.030 1.00 0.25 N ATOM 18 CA PHE A 2 -6.631 0.416 3.479 1.00 0.26 C ATOM 19 C PHE A 2 -6.062 1.573 2.673 1.00 0.26 C ATOM 20 O PHE A 2 -6.152 1.570 1.448 1.00 0.37 O ATOM 21 CB PHE A 2 -5.756 -0.828 3.302 1.00 0.34 C ATOM 22 CG PHE A 2 -6.359 -2.075 3.884 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.167 -2.897 3.113 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.129 -2.417 5.204 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.733 -4.034 3.652 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.689 -3.557 5.745 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.493 -4.365 4.968 1.00 0.35 C ATOM 0 H PHE A 2 -8.061 -0.020 2.027 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.646 0.679 4.537 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.573 -0.985 2.239 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.788 -0.650 3.770 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.355 -2.645 2.080 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.504 -1.785 5.818 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.364 -4.664 3.043 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.498 -3.816 6.776 1.00 0.41 H new ATOM 0 HZ PHE A 2 -7.934 -5.256 5.391 1.00 0.35 H new ATOM 59 N CYS A 4 -2.728 3.919 1.750 1.00 0.22 N ATOM 60 CA CYS A 4 -1.309 4.185 1.798 1.00 0.30 C ATOM 61 C CYS A 4 -1.071 5.654 2.118 1.00 0.67 C ATOM 62 O CYS A 4 -1.087 6.504 1.229 1.00 1.71 O ATOM 63 CB CYS A 4 -0.655 3.820 0.468 1.00 0.29 C ATOM 64 SG CYS A 4 1.125 4.102 0.447 1.00 0.40 S ATOM 0 HA CYS A 4 -0.861 3.574 2.581 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.852 2.770 0.250 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.118 4.403 -0.328 1.00 0.29 H new ATOM 0 HG CYS A 4 1.413 4.990 -0.458 1.00 0.40 H new ATOM 69 N THR A 5 -0.854 5.945 3.387 1.00 0.40 N ATOM 70 CA THR A 5 -0.684 7.310 3.842 1.00 0.47 C ATOM 71 C THR A 5 0.802 7.675 3.869 1.00 0.41 C ATOM 72 O THR A 5 1.311 8.228 4.844 1.00 0.54 O ATOM 73 CB THR A 5 -1.309 7.484 5.240 1.00 0.82 C ATOM 74 OG1 THR A 5 -2.531 6.729 5.309 1.00 1.39 O ATOM 75 CG2 THR A 5 -1.609 8.947 5.533 1.00 1.47 C ATOM 0 H THR A 5 -0.791 5.246 4.127 1.00 0.40 H new ATOM 0 HA THR A 5 -1.192 7.980 3.149 1.00 0.47 H new ATOM 0 HB THR A 5 -0.596 7.124 5.981 1.00 0.82 H new ATOM 0 HG1 THR A 5 -2.931 6.835 6.197 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.049 9.036 6.526 1.00 1.47 H new ATOM 0 HG22 THR A 5 -0.685 9.523 5.492 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.309 9.331 4.790 1.00 1.47 H new ATOM 83 N TRP A 6 1.491 7.341 2.786 1.00 0.37 N ATOM 84 CA TRP A 6 2.910 7.625 2.649 1.00 0.47 C ATOM 85 C TRP A 6 3.100 9.088 2.271 1.00 0.61 C ATOM 86 O TRP A 6 2.195 9.703 1.706 1.00 0.63 O ATOM 87 CB TRP A 6 3.516 6.711 1.575 1.00 0.47 C ATOM 88 CG TRP A 6 5.014 6.689 1.550 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.834 7.569 0.909 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.868 5.725 2.172 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.147 7.227 1.115 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.194 6.093 1.881 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.641 4.591 2.953 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.288 5.366 2.343 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.726 3.868 3.409 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.034 4.258 3.103 1.00 0.94 C ATOM 0 H TRP A 6 1.082 6.867 1.981 1.00 0.37 H new ATOM 0 HA TRP A 6 3.416 7.437 3.596 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.153 5.695 1.733 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.154 7.030 0.598 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.499 8.413 0.324 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.956 7.735 0.756 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.635 4.284 3.197 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.299 5.666 2.110 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.562 2.987 4.012 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.861 3.671 3.475 1.00 0.94 H new ATOM 120 N GLY A 8 3.364 11.914 0.360 1.00 0.95 N ATOM 121 CA GLY A 8 3.125 12.199 -1.041 1.00 0.93 C ATOM 122 C GLY A 8 2.302 11.126 -1.721 1.00 0.76 C ATOM 123 O GLY A 8 2.312 11.011 -2.947 1.00 0.83 O ATOM 0 HA2 GLY A 8 2.612 13.157 -1.131 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.081 12.300 -1.556 1.00 0.93 H new ATOM 127 N CYS A 9 1.592 10.335 -0.931 1.00 0.61 N ATOM 128 CA CYS A 9 0.781 9.258 -1.467 1.00 0.55 C ATOM 129 C CYS A 9 -0.545 9.160 -0.715 1.00 0.92 C ATOM 130 O CYS A 9 -0.639 9.563 0.445 1.00 1.94 O ATOM 131 CB CYS A 9 1.546 7.943 -1.355 1.00 0.42 C ATOM 132 SG CYS A 9 0.875 6.606 -2.363 1.00 0.36 S ATOM 0 H CYS A 9 1.563 10.421 0.085 1.00 0.61 H new ATOM 0 HA CYS A 9 0.565 9.464 -2.515 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.583 8.114 -1.643 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.553 7.628 -0.312 1.00 0.42 H new ATOM 0 HG CYS A 9 1.702 5.603 -2.359 1.00 0.36 H new ATOM 137 N GLY A 10 -1.565 8.630 -1.380 1.00 0.51 N ATOM 138 CA GLY A 10 -2.857 8.457 -0.747 1.00 0.65 C ATOM 139 C GLY A 10 -3.686 7.401 -1.446 1.00 0.58 C ATOM 140 O GLY A 10 -4.909 7.518 -1.536 1.00 0.90 O ATOM 0 H GLY A 10 -1.519 8.316 -2.349 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.716 8.177 0.297 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.395 9.405 -0.753 1.00 0.65 H new ATOM 144 N LYS A 11 -3.016 6.372 -1.943 1.00 0.37 N ATOM 145 CA LYS A 11 -3.675 5.314 -2.697 1.00 0.28 C ATOM 146 C LYS A 11 -4.484 4.406 -1.769 1.00 0.22 C ATOM 147 O LYS A 11 -4.009 4.038 -0.696 1.00 0.28 O ATOM 148 CB LYS A 11 -2.633 4.486 -3.455 1.00 0.36 C ATOM 149 CG LYS A 11 -1.906 5.251 -4.554 1.00 0.42 C ATOM 150 CD LYS A 11 -2.814 5.518 -5.745 1.00 0.67 C ATOM 151 CE LYS A 11 -2.072 6.205 -6.884 1.00 1.05 C ATOM 152 NZ LYS A 11 -1.576 7.556 -6.501 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.009 6.246 -1.837 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.359 5.776 -3.409 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -1.898 4.108 -2.744 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.125 3.619 -3.896 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.538 6.197 -4.157 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.036 4.682 -4.880 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.232 4.576 -6.100 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.652 6.140 -5.430 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.230 5.585 -7.192 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -2.735 6.294 -7.745 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.168 8.025 -7.335 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -2.366 8.125 -6.135 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -0.847 7.462 -5.765 1.00 1.40 H new ATOM 193 N PHE A 13 -6.859 0.782 -1.109 1.00 0.13 N ATOM 194 CA PHE A 13 -7.043 -0.586 -1.571 1.00 0.12 C ATOM 195 C PHE A 13 -8.003 -1.332 -0.652 1.00 0.16 C ATOM 196 O PHE A 13 -8.180 -0.956 0.506 1.00 0.32 O ATOM 197 CB PHE A 13 -5.687 -1.296 -1.607 1.00 0.18 C ATOM 198 CG PHE A 13 -4.694 -0.616 -2.505 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.599 -0.973 -3.840 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.849 0.365 -2.014 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.681 -0.365 -4.670 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.928 0.980 -2.840 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.873 0.668 -4.161 1.00 0.36 C ATOM 0 HA PHE A 13 -7.470 -0.571 -2.574 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.281 -1.345 -0.596 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.829 -2.323 -1.943 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.252 -1.737 -4.236 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.911 0.652 -0.975 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.583 -0.678 -5.699 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.248 1.713 -2.433 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.211 1.211 -4.819 1.00 0.36 H new ATOM 213 N THR A 14 -8.626 -2.380 -1.169 1.00 0.20 N ATOM 214 CA THR A 14 -9.579 -3.161 -0.392 1.00 0.26 C ATOM 215 C THR A 14 -8.927 -4.435 0.154 1.00 0.18 C ATOM 216 O THR A 14 -9.562 -5.221 0.859 1.00 0.32 O ATOM 217 CB THR A 14 -10.833 -3.517 -1.233 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.799 -4.217 -0.436 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.464 -4.361 -2.445 1.00 0.93 C ATOM 0 H THR A 14 -8.489 -2.710 -2.124 1.00 0.20 H new ATOM 0 HA THR A 14 -9.897 -2.546 0.450 1.00 0.26 H new ATOM 0 HB THR A 14 -11.268 -2.580 -1.581 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.337 -4.763 0.234 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.364 -4.594 -3.014 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.769 -3.807 -3.076 1.00 0.93 H new ATOM 0 HG23 THR A 14 -9.994 -5.287 -2.114 1.00 0.93 H new ATOM 227 N ARG A 15 -7.653 -4.632 -0.168 1.00 0.16 N ATOM 228 CA ARG A 15 -6.906 -5.777 0.336 1.00 0.16 C ATOM 229 C ARG A 15 -5.574 -5.330 0.921 1.00 0.14 C ATOM 230 O ARG A 15 -4.793 -4.640 0.261 1.00 0.14 O ATOM 231 CB ARG A 15 -6.659 -6.791 -0.778 1.00 0.29 C ATOM 232 CG ARG A 15 -7.924 -7.432 -1.319 1.00 0.31 C ATOM 233 CD ARG A 15 -7.615 -8.428 -2.421 1.00 0.92 C ATOM 234 NE ARG A 15 -8.830 -9.029 -2.967 1.00 1.27 N ATOM 235 CZ ARG A 15 -8.888 -10.251 -3.490 1.00 1.98 C ATOM 236 NH1 ARG A 15 -7.798 -11.010 -3.534 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -10.035 -10.713 -3.968 1.00 2.55 N ATOM 0 H ARG A 15 -7.117 -4.013 -0.776 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.500 -6.248 1.119 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.136 -6.296 -1.596 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.999 -7.573 -0.404 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.453 -7.936 -0.510 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.590 -6.659 -1.702 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -7.067 -7.928 -3.219 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.966 -9.212 -2.031 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.687 -8.477 -2.946 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.915 -10.656 -3.166 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -7.845 -11.947 -3.935 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.872 -10.132 -3.935 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -10.080 -11.650 -4.369 1.00 2.55 H new ATOM 251 N SER A 16 -5.326 -5.741 2.163 1.00 0.15 N ATOM 252 CA SER A 16 -4.104 -5.389 2.876 1.00 0.17 C ATOM 253 C SER A 16 -2.883 -5.941 2.155 1.00 0.15 C ATOM 254 O SER A 16 -1.847 -5.283 2.073 1.00 0.17 O ATOM 255 CB SER A 16 -4.170 -5.915 4.311 1.00 0.24 C ATOM 256 OG SER A 16 -4.559 -7.279 4.334 1.00 1.27 O ATOM 0 H SER A 16 -5.966 -6.326 2.701 1.00 0.15 H new ATOM 0 HA SER A 16 -4.014 -4.303 2.904 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.197 -5.802 4.789 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.879 -5.321 4.888 1.00 0.24 H new ATOM 0 HG SER A 16 -4.593 -7.594 5.261 1.00 1.27 H new ATOM 277 N GLU A 18 -2.912 -6.195 -1.973 1.00 0.14 N ATOM 278 CA GLU A 18 -2.684 -5.144 -2.952 1.00 0.21 C ATOM 279 C GLU A 18 -2.073 -3.911 -2.305 1.00 0.15 C ATOM 280 O GLU A 18 -1.284 -3.205 -2.929 1.00 0.18 O ATOM 281 CB GLU A 18 -3.999 -4.775 -3.638 1.00 0.39 C ATOM 282 CG GLU A 18 -4.619 -5.921 -4.419 1.00 0.56 C ATOM 283 CD GLU A 18 -3.799 -6.311 -5.631 1.00 1.75 C ATOM 284 OE1 GLU A 18 -2.767 -6.993 -5.464 1.00 2.68 O ATOM 285 OE2 GLU A 18 -4.189 -5.948 -6.759 1.00 2.01 O1- ATOM 0 HA GLU A 18 -1.981 -5.521 -3.695 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.709 -4.434 -2.885 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.824 -3.938 -4.314 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.727 -6.786 -3.764 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.621 -5.637 -4.739 1.00 0.56 H new ATOM 292 N LEU A 19 -2.444 -3.650 -1.058 1.00 0.15 N ATOM 293 CA LEU A 19 -1.894 -2.522 -0.325 1.00 0.17 C ATOM 294 C LEU A 19 -0.398 -2.721 -0.111 1.00 0.16 C ATOM 295 O LEU A 19 0.404 -1.859 -0.456 1.00 0.19 O ATOM 296 CB LEU A 19 -2.638 -2.354 1.013 1.00 0.22 C ATOM 297 CG LEU A 19 -2.193 -1.195 1.926 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.943 -1.558 2.713 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.966 0.084 1.127 1.00 0.86 C ATOM 0 H LEU A 19 -3.122 -4.204 -0.536 1.00 0.15 H new ATOM 0 HA LEU A 19 -2.031 -1.608 -0.903 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.698 -2.225 0.796 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.538 -3.283 1.574 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.001 -1.015 2.635 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.656 -0.719 3.347 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.145 -2.430 3.335 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.131 -1.785 2.022 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.653 0.883 1.800 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.190 -0.086 0.380 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.892 0.371 0.629 1.00 0.86 H new ATOM 311 N GLN A 20 -0.030 -3.864 0.451 1.00 0.16 N ATOM 312 CA GLN A 20 1.369 -4.157 0.737 1.00 0.21 C ATOM 313 C GLN A 20 2.157 -4.398 -0.547 1.00 0.16 C ATOM 314 O GLN A 20 3.236 -3.830 -0.743 1.00 0.16 O ATOM 315 CB GLN A 20 1.485 -5.366 1.667 1.00 0.30 C ATOM 316 CG GLN A 20 2.906 -5.645 2.138 1.00 0.37 C ATOM 317 CD GLN A 20 3.562 -4.438 2.784 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.436 -4.218 3.988 1.00 1.82 O ATOM 319 NE2 GLN A 20 4.267 -3.645 1.991 1.00 1.83 N ATOM 0 H GLN A 20 -0.680 -4.604 0.718 1.00 0.16 H new ATOM 0 HA GLN A 20 1.796 -3.288 1.237 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.849 -5.206 2.537 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.103 -6.247 1.151 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.892 -6.469 2.851 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.508 -5.968 1.289 1.00 0.37 H new ATOM 0 HE21 GLN A 20 4.349 -3.860 0.997 1.00 1.83 H new ATOM 0 HE22 GLN A 20 4.728 -2.820 2.374 1.00 1.83 H new ATOM 355 N HIS A 22 1.312 -2.558 -3.698 1.00 0.15 N ATOM 356 CA HIS A 22 1.604 -1.165 -3.966 1.00 0.15 C ATOM 357 C HIS A 22 2.757 -0.656 -3.102 1.00 0.13 C ATOM 358 O HIS A 22 3.735 -0.129 -3.633 1.00 0.12 O ATOM 359 CB HIS A 22 0.344 -0.319 -3.737 1.00 0.20 C ATOM 360 CG HIS A 22 0.621 1.146 -3.611 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.609 2.047 -4.671 1.00 0.20 N ATOM 362 CD2 HIS A 22 0.982 1.857 -2.516 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.974 3.247 -4.188 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.202 3.153 -2.904 1.00 0.18 N ATOM 0 HA HIS A 22 1.914 -1.075 -5.007 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.347 -0.480 -4.565 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.156 -0.665 -2.832 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.367 1.835 -5.639 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.079 1.470 -1.512 1.00 0.17 H new ATOM 0 HE1 HIS A 22 1.065 4.151 -4.772 1.00 0.21 H new ATOM 372 N LYS A 23 2.624 -0.810 -1.779 1.00 0.18 N ATOM 373 CA LYS A 23 3.587 -0.258 -0.819 1.00 0.19 C ATOM 374 C LYS A 23 5.007 -0.614 -1.232 1.00 0.17 C ATOM 375 O LYS A 23 5.904 0.231 -1.217 1.00 0.18 O ATOM 376 CB LYS A 23 3.295 -0.778 0.594 1.00 0.27 C ATOM 377 CG LYS A 23 4.133 -0.124 1.686 1.00 0.73 C ATOM 378 CD LYS A 23 3.618 1.264 2.057 1.00 0.61 C ATOM 379 CE LYS A 23 2.236 1.204 2.701 1.00 0.85 C ATOM 380 NZ LYS A 23 1.827 2.518 3.268 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.852 -1.317 -1.346 1.00 0.18 H new ATOM 0 HA LYS A 23 3.488 0.827 -0.814 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.240 -0.619 0.817 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.466 -1.854 0.616 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.131 -0.759 2.572 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.167 -0.048 1.351 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.318 1.740 2.744 1.00 0.61 H new ATOM 0 HD3 LYS A 23 3.575 1.886 1.163 1.00 0.61 H new ATOM 0 HE2 LYS A 23 1.504 0.886 1.959 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.236 0.453 3.491 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.018 2.383 3.907 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.622 2.930 3.797 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 1.555 3.160 2.496 1.00 1.01 H new ATOM 421 N THR A 25 6.519 0.027 -4.331 1.00 0.16 N ATOM 422 CA THR A 25 7.040 1.230 -4.966 1.00 0.23 C ATOM 423 C THR A 25 7.794 2.120 -3.974 1.00 0.22 C ATOM 424 O THR A 25 8.718 2.839 -4.356 1.00 0.34 O ATOM 425 CB THR A 25 5.910 2.040 -5.651 1.00 0.34 C ATOM 426 OG1 THR A 25 6.459 3.124 -6.413 1.00 1.33 O ATOM 427 CG2 THR A 25 4.916 2.596 -4.638 1.00 1.09 C ATOM 0 HA THR A 25 7.746 0.900 -5.728 1.00 0.23 H new ATOM 0 HB THR A 25 5.382 1.353 -6.312 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.733 3.624 -6.840 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.140 3.157 -5.159 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.460 1.774 -4.086 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.435 3.256 -3.943 1.00 1.09 H new ATOM 435 N HIS A 26 7.414 2.075 -2.702 1.00 0.20 N ATOM 436 CA HIS A 26 8.082 2.891 -1.694 1.00 0.25 C ATOM 437 C HIS A 26 9.105 2.052 -0.946 1.00 0.30 C ATOM 438 O HIS A 26 10.250 2.467 -0.746 1.00 0.38 O ATOM 439 CB HIS A 26 7.101 3.465 -0.665 1.00 0.25 C ATOM 440 CG HIS A 26 5.871 4.114 -1.218 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.846 5.306 -1.943 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.582 3.742 -1.066 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.553 5.609 -2.185 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.784 4.686 -1.668 1.00 0.25 N ATOM 0 H HIS A 26 6.657 1.491 -2.347 1.00 0.20 H new ATOM 0 HA HIS A 26 8.558 3.717 -2.223 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.793 2.660 0.002 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.632 4.198 -0.057 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.657 5.850 -2.237 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.236 2.854 -0.558 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.207 6.479 -2.723 1.00 0.30 H new