USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00901 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.880 20.771 26.573 1.00 0.00 N ATOM 2 CA GLY A 1 20.977 20.716 25.627 1.00 0.00 C ATOM 3 C GLY A 1 21.494 22.055 25.121 1.00 0.00 C ATOM 4 O GLY A 1 21.182 23.114 25.658 1.00 0.00 O ATOM 0 H2 GLY A 1 19.610 19.805 26.849 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.805 20.183 26.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.660 20.124 24.768 1.00 0.00 H new ATOM 8 N LEU A 2 22.362 21.969 24.110 1.00 0.00 N ATOM 9 CA LEU A 2 22.935 23.121 23.443 1.00 0.00 C ATOM 10 C LEU A 2 23.496 22.918 22.042 1.00 0.00 C ATOM 11 O LEU A 2 24.011 23.851 21.431 1.00 0.00 O ATOM 12 CB LEU A 2 24.010 23.769 24.311 1.00 0.00 C ATOM 13 CG LEU A 2 25.200 22.857 24.596 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.478 23.687 24.669 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.053 22.169 25.950 1.00 0.00 C ATOM 0 H LEU A 2 22.686 21.079 23.732 1.00 0.00 H new ATOM 0 HA LEU A 2 22.067 23.766 23.303 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.366 24.673 23.818 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.564 24.076 25.257 1.00 0.00 H new ATOM 0 HG LEU A 2 25.241 22.118 23.796 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.326 23.033 24.873 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.634 24.199 23.719 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.388 24.424 25.467 1.00 0.00 H new ATOM 0 HD21 LEU A 2 25.915 21.526 26.127 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.995 22.922 26.736 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.144 21.568 25.956 1.00 0.00 H new ATOM 27 N SER A 3 23.487 21.712 21.470 1.00 0.00 N ATOM 28 CA SER A 3 24.098 21.459 20.180 1.00 0.00 C ATOM 29 C SER A 3 23.420 20.359 19.377 1.00 0.00 C ATOM 30 O SER A 3 22.525 19.687 19.887 1.00 0.00 O ATOM 31 CB SER A 3 25.572 21.102 20.354 1.00 0.00 C ATOM 32 OG SER A 3 26.286 22.088 21.066 1.00 0.00 O ATOM 0 H SER A 3 23.055 20.891 21.893 1.00 0.00 H new ATOM 0 HA SER A 3 23.982 22.385 19.617 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.652 20.150 20.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.028 20.965 19.373 1.00 0.00 H new ATOM 0 HG SER A 3 27.223 21.814 21.153 1.00 0.00 H new ATOM 38 N GLN A 4 23.724 20.209 18.086 1.00 0.00 N ATOM 39 CA GLN A 4 23.099 19.235 17.214 1.00 0.00 C ATOM 40 C GLN A 4 23.337 17.804 17.677 1.00 0.00 C ATOM 41 O GLN A 4 24.432 17.448 18.106 1.00 0.00 O ATOM 42 CB GLN A 4 23.684 19.387 15.814 1.00 0.00 C ATOM 43 CG GLN A 4 23.095 20.615 15.126 1.00 0.00 C ATOM 44 CD GLN A 4 23.958 21.032 13.944 1.00 0.00 C ATOM 45 OE1 GLN A 4 23.967 20.367 12.910 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.677 22.156 13.983 1.00 0.00 N ATOM 0 H GLN A 4 24.428 20.778 17.616 1.00 0.00 H new ATOM 0 HA GLN A 4 22.025 19.421 17.228 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.768 19.480 15.873 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.472 18.495 15.225 1.00 0.00 H new ATOM 0 HG2 GLN A 4 22.083 20.397 14.785 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.022 21.437 15.838 1.00 0.00 H new ATOM 0 HE21 GLN A 4 24.687 22.726 14.829 1.00 0.00 H new ATOM 0 HE22 GLN A 4 25.217 22.445 13.167 1.00 0.00 H new ATOM 55 N GLY A 5 22.310 16.953 17.617 1.00 0.00 N ATOM 56 CA GLY A 5 22.298 15.650 18.251 1.00 0.00 C ATOM 57 C GLY A 5 20.993 14.885 18.075 1.00 0.00 C ATOM 58 O GLY A 5 20.358 15.004 17.029 1.00 0.00 O ATOM 0 H GLY A 5 21.449 17.164 17.113 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.114 15.053 17.845 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.493 15.774 19.316 1.00 0.00 H new ATOM 62 N VAL A 6 20.689 13.999 19.027 1.00 0.00 N ATOM 63 CA VAL A 6 19.638 13.004 18.955 1.00 0.00 C ATOM 64 C VAL A 6 18.656 13.087 20.115 1.00 0.00 C ATOM 65 O VAL A 6 17.509 12.670 19.976 1.00 0.00 O ATOM 66 CB VAL A 6 20.245 11.613 18.796 1.00 0.00 C ATOM 67 CG1 VAL A 6 19.203 10.501 18.714 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.061 11.498 17.512 1.00 0.00 C ATOM 0 H VAL A 6 21.200 13.962 19.909 1.00 0.00 H new ATOM 0 HA VAL A 6 19.040 13.217 18.069 1.00 0.00 H new ATOM 0 HB VAL A 6 20.860 11.492 19.688 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.705 9.540 18.602 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.606 10.494 19.626 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.553 10.674 17.856 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.477 10.494 17.434 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.418 11.692 16.654 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.872 12.226 17.530 1.00 0.00 H new ATOM 78 N GLU A 7 19.045 13.707 21.232 1.00 0.00 N ATOM 79 CA GLU A 7 18.195 13.997 22.370 1.00 0.00 C ATOM 80 C GLU A 7 17.839 15.476 22.425 1.00 0.00 C ATOM 81 O GLU A 7 18.622 16.201 23.036 1.00 0.00 O ATOM 82 CB GLU A 7 18.895 13.543 23.648 1.00 0.00 C ATOM 83 CG GLU A 7 18.172 13.771 24.972 1.00 0.00 C ATOM 84 CD GLU A 7 16.770 13.181 25.040 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.537 12.071 24.515 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 15.915 13.795 25.713 1.00 0.00 O ATOM 0 H GLU A 7 20.003 14.031 21.365 1.00 0.00 H new ATOM 0 HA GLU A 7 17.258 13.449 22.268 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.100 12.476 23.557 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.859 14.050 23.701 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.771 13.343 25.776 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.110 14.843 25.157 1.00 0.00 H new ATOM 93 N PRO A 8 16.766 15.973 21.806 1.00 0.00 N ATOM 94 CA PRO A 8 16.385 17.369 21.872 1.00 0.00 C ATOM 95 C PRO A 8 16.101 17.853 23.286 1.00 0.00 C ATOM 96 O PRO A 8 15.509 17.164 24.112 1.00 0.00 O ATOM 97 CB PRO A 8 15.249 17.602 20.880 1.00 0.00 C ATOM 98 CG PRO A 8 14.778 16.214 20.457 1.00 0.00 C ATOM 99 CD PRO A 8 15.799 15.230 21.023 1.00 0.00 C ATOM 0 HA PRO A 8 17.229 17.992 21.576 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.438 18.167 21.339 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.592 18.178 20.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.780 16.006 20.844 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.721 16.136 19.371 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.303 14.483 21.643 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.297 14.694 20.215 1.00 0.00 H new ATOM 107 N ASP A 9 16.556 19.083 23.537 1.00 0.00 N ATOM 108 CA ASP A 9 16.714 19.684 24.846 1.00 0.00 C ATOM 109 C ASP A 9 16.046 21.050 24.927 1.00 0.00 C ATOM 110 O ASP A 9 14.843 21.097 25.170 1.00 0.00 O ATOM 111 CB ASP A 9 18.212 19.657 25.133 1.00 0.00 C ATOM 112 CG ASP A 9 18.647 20.275 26.454 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.797 20.399 27.362 1.00 0.00 O ATOM 0 H ASP A 9 16.837 19.713 22.786 1.00 0.00 H new ATOM 0 HA ASP A 9 16.198 19.132 25.632 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.548 18.620 25.111 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.727 20.176 24.324 1.00 0.00 H new ATOM 118 N ILE A 10 16.753 22.158 24.691 1.00 0.00 N ATOM 119 CA ILE A 10 16.258 23.519 24.731 1.00 0.00 C ATOM 120 C ILE A 10 16.157 24.045 23.306 1.00 0.00 C ATOM 121 O ILE A 10 17.018 23.815 22.459 1.00 0.00 O ATOM 122 CB ILE A 10 17.150 24.378 25.622 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.423 23.731 26.977 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.572 25.774 25.841 1.00 0.00 C ATOM 125 CD1 ILE A 10 16.222 23.321 27.823 1.00 0.00 C ATOM 0 H ILE A 10 17.744 22.117 24.454 1.00 0.00 H new ATOM 0 HA ILE A 10 15.261 23.555 25.171 1.00 0.00 H new ATOM 0 HB ILE A 10 18.094 24.465 25.084 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.032 22.843 26.808 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.026 24.424 27.564 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.241 26.349 26.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.466 26.279 24.881 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.595 25.693 26.318 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.569 22.876 28.756 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.615 24.199 28.043 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.622 22.594 27.275 1.00 0.00 H new ATOM 137 N GLY A 11 15.119 24.853 23.075 1.00 0.00 N ATOM 138 CA GLY A 11 14.832 25.575 21.852 1.00 0.00 C ATOM 139 C GLY A 11 14.719 24.715 20.603 1.00 0.00 C ATOM 140 O GLY A 11 13.627 24.227 20.323 1.00 0.00 O ATOM 0 H GLY A 11 14.414 25.026 23.792 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.898 26.122 21.983 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.616 26.316 21.694 1.00 0.00 H new ATOM 144 N GLN A 12 15.847 24.504 19.918 1.00 0.00 N ATOM 145 CA GLN A 12 15.949 23.658 18.746 1.00 0.00 C ATOM 146 C GLN A 12 17.127 22.696 18.716 1.00 0.00 C ATOM 147 O GLN A 12 17.266 21.976 17.730 1.00 0.00 O ATOM 148 CB GLN A 12 15.926 24.482 17.461 1.00 0.00 C ATOM 149 CG GLN A 12 17.258 25.106 17.052 1.00 0.00 C ATOM 150 CD GLN A 12 17.038 26.074 15.898 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.805 25.707 14.749 1.00 0.00 O ATOM 152 NE2 GLN A 12 17.121 27.388 16.116 1.00 0.00 N ATOM 0 H GLN A 12 16.735 24.934 20.179 1.00 0.00 H new ATOM 0 HA GLN A 12 15.063 23.026 18.814 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.580 23.844 16.648 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.192 25.279 17.575 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.701 25.630 17.899 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.960 24.327 16.757 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.313 27.738 17.055 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.993 28.042 15.344 1.00 0.00 H new ATOM 161 N THR A 13 17.929 22.631 19.782 1.00 0.00 N ATOM 162 CA THR A 13 19.080 21.753 19.855 1.00 0.00 C ATOM 163 C THR A 13 18.945 20.663 20.908 1.00 0.00 C ATOM 164 O THR A 13 17.869 20.466 21.469 1.00 0.00 O ATOM 165 CB THR A 13 20.401 22.516 19.904 1.00 0.00 C ATOM 166 OG1 THR A 13 20.389 23.443 20.966 1.00 0.00 O ATOM 167 CG2 THR A 13 20.749 23.247 18.610 1.00 0.00 C ATOM 0 H THR A 13 17.789 23.194 20.621 1.00 0.00 H new ATOM 0 HA THR A 13 19.104 21.208 18.911 1.00 0.00 H new ATOM 0 HB THR A 13 21.170 21.758 20.055 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.242 23.925 20.989 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.702 23.763 18.729 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.825 22.527 17.795 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.969 23.973 18.381 1.00 0.00 H new ATOM 175 N TYR A 14 20.014 19.874 21.038 1.00 0.00 N ATOM 176 CA TYR A 14 20.161 18.556 21.621 1.00 0.00 C ATOM 177 C TYR A 14 21.339 18.517 22.583 1.00 0.00 C ATOM 178 O TYR A 14 21.969 19.531 22.879 1.00 0.00 O ATOM 179 CB TYR A 14 20.266 17.482 20.543 1.00 0.00 C ATOM 180 CG TYR A 14 19.314 17.534 19.372 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.325 18.629 18.501 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.406 16.491 19.156 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.349 18.770 17.508 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.431 16.606 18.156 1.00 0.00 C ATOM 185 CZ TYR A 14 17.372 17.766 17.358 1.00 0.00 C ATOM 186 OH TYR A 14 16.398 17.887 16.411 1.00 0.00 O ATOM 0 H TYR A 14 20.914 20.199 20.685 1.00 0.00 H new ATOM 0 HA TYR A 14 19.263 18.338 22.199 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.281 17.511 20.146 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.141 16.514 21.028 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.098 19.377 18.596 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.457 15.597 19.760 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.345 19.638 16.865 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.724 15.805 17.997 1.00 0.00 H new ATOM 0 HH TYR A 14 15.809 17.104 16.445 1.00 0.00 H new ATOM 196 N PHE A 15 21.739 17.340 23.069 1.00 0.00 N ATOM 197 CA PHE A 15 22.889 17.229 23.943 1.00 0.00 C ATOM 198 C PHE A 15 24.161 17.538 23.166 1.00 0.00 C ATOM 199 O PHE A 15 24.282 17.289 21.969 1.00 0.00 O ATOM 200 CB PHE A 15 22.933 15.856 24.609 1.00 0.00 C ATOM 201 CG PHE A 15 21.984 15.687 25.772 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.661 16.144 25.767 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.451 15.106 26.956 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.817 16.001 26.875 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.595 14.873 28.038 1.00 0.00 C ATOM 206 CZ PHE A 15 20.256 15.278 27.991 1.00 0.00 C ATOM 0 H PHE A 15 21.277 16.454 22.866 1.00 0.00 H new ATOM 0 HA PHE A 15 22.805 17.963 24.745 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.707 15.097 23.860 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.949 15.668 24.957 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.278 16.623 24.878 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.493 14.832 27.036 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.833 16.446 26.869 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.972 14.375 28.919 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.577 15.039 28.796 1.00 0.00 H new ATOM 216 N GLU A 16 25.180 18.060 23.854 1.00 0.00 N ATOM 217 CA GLU A 16 26.522 18.344 23.386 1.00 0.00 C ATOM 218 C GLU A 16 27.295 17.103 22.966 1.00 0.00 C ATOM 219 O GLU A 16 28.081 16.515 23.705 1.00 0.00 O ATOM 220 CB GLU A 16 27.259 19.158 24.446 1.00 0.00 C ATOM 221 CG GLU A 16 28.620 19.673 23.988 1.00 0.00 C ATOM 222 CD GLU A 16 29.342 20.201 25.218 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.497 19.449 26.204 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.805 21.362 25.266 1.00 0.00 O1- ATOM 0 H GLU A 16 25.068 18.313 24.836 1.00 0.00 H new ATOM 0 HA GLU A 16 26.442 18.933 22.473 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.639 20.006 24.736 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.394 18.542 25.335 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.195 18.875 23.518 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.502 20.461 23.244 1.00 0.00 H new ATOM 231 N GLU A 17 27.127 16.733 21.694 1.00 0.00 N ATOM 232 CA GLU A 17 28.072 15.872 21.012 1.00 0.00 C ATOM 233 C GLU A 17 29.342 16.607 20.604 1.00 0.00 C ATOM 234 O GLU A 17 30.450 16.077 20.590 1.00 0.00 O ATOM 235 CB GLU A 17 27.373 15.271 19.796 1.00 0.00 C ATOM 236 CG GLU A 17 28.074 13.965 19.434 1.00 0.00 C ATOM 237 CD GLU A 17 27.534 13.348 18.152 1.00 0.00 C ATOM 238 OE1 GLU A 17 26.321 13.438 17.864 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.337 12.673 17.471 1.00 0.00 O1- ATOM 0 H GLU A 17 26.336 17.024 21.119 1.00 0.00 H new ATOM 0 HA GLU A 17 28.390 15.085 21.696 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.321 15.089 20.015 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.408 15.966 18.957 1.00 0.00 H new ATOM 0 HG2 GLU A 17 29.143 14.149 19.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 27.957 13.255 20.252 1.00 0.00 H new ATOM 246 N SER A 18 29.184 17.883 20.243 1.00 0.00 N ATOM 247 CA SER A 18 30.135 18.767 19.599 1.00 0.00 C ATOM 248 C SER A 18 30.587 18.211 18.258 1.00 0.00 C ATOM 249 O SER A 18 31.780 18.009 18.036 1.00 0.00 O ATOM 250 CB SER A 18 31.238 19.170 20.574 1.00 0.00 C ATOM 251 OG SER A 18 31.777 20.404 20.155 1.00 0.00 O ATOM 0 H SER A 18 28.299 18.360 20.415 1.00 0.00 H new ATOM 0 HA SER A 18 29.654 19.708 19.333 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.838 19.255 21.584 1.00 0.00 H new ATOM 0 HB3 SER A 18 32.016 18.407 20.602 1.00 0.00 H new ATOM 0 HG SER A 18 32.487 20.678 20.773 1.00 0.00 H new ATOM 257 N ARG A 19 29.671 17.814 17.373 1.00 0.00 N ATOM 258 CA ARG A 19 29.931 17.183 16.094 1.00 0.00 C ATOM 259 C ARG A 19 30.267 18.174 14.989 1.00 0.00 C ATOM 260 O ARG A 19 29.846 18.070 13.839 1.00 0.00 O ATOM 261 CB ARG A 19 28.741 16.304 15.720 1.00 0.00 C ATOM 262 CG ARG A 19 29.131 15.140 14.813 1.00 0.00 C ATOM 263 CD ARG A 19 27.969 14.245 14.395 1.00 0.00 C ATOM 264 NE ARG A 19 28.404 13.236 13.431 1.00 0.00 N ATOM 265 CZ ARG A 19 28.898 12.036 13.766 1.00 0.00 C ATOM 266 NH1 ARG A 19 28.936 11.552 15.015 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 29.347 11.247 12.781 1.00 0.00 N ATOM 0 H ARG A 19 28.673 17.935 17.547 1.00 0.00 H new ATOM 0 HA ARG A 19 30.823 16.566 16.201 1.00 0.00 H new ATOM 0 HB2 ARG A 19 28.283 15.914 16.629 1.00 0.00 H new ATOM 0 HB3 ARG A 19 27.988 16.913 15.220 1.00 0.00 H new ATOM 0 HG2 ARG A 19 29.607 15.538 13.917 1.00 0.00 H new ATOM 0 HG3 ARG A 19 29.876 14.531 15.325 1.00 0.00 H new ATOM 0 HD2 ARG A 19 27.548 13.756 15.273 1.00 0.00 H new ATOM 0 HD3 ARG A 19 27.177 14.853 13.958 1.00 0.00 H new ATOM 0 HE ARG A 19 28.327 13.460 12.439 1.00 0.00 H new ATOM 0 HH11 ARG A 19 28.572 12.108 15.789 1.00 0.00 H new ATOM 0 HH12 ARG A 19 29.328 10.627 15.192 1.00 0.00 H new ATOM 0 HH21 ARG A 19 29.306 11.566 11.813 1.00 0.00 H new ATOM 0 HH22 ARG A 19 29.730 10.327 12.999 1.00 0.00 H new ATOM 281 N ILE A 20 31.041 19.203 15.344 1.00 0.00 N ATOM 282 CA ILE A 20 31.340 20.330 14.485 1.00 0.00 C ATOM 283 C ILE A 20 32.350 19.885 13.436 1.00 0.00 C ATOM 284 O ILE A 20 33.311 19.190 13.760 1.00 0.00 O ATOM 285 CB ILE A 20 31.856 21.508 15.306 1.00 0.00 C ATOM 286 CG1 ILE A 20 30.927 21.875 16.459 1.00 0.00 C ATOM 287 CG2 ILE A 20 32.070 22.693 14.369 1.00 0.00 C ATOM 288 CD1 ILE A 20 31.436 22.929 17.439 1.00 0.00 C ATOM 0 H ILE A 20 31.483 19.268 16.261 1.00 0.00 H new ATOM 0 HA ILE A 20 30.435 20.670 13.981 1.00 0.00 H new ATOM 0 HB ILE A 20 32.800 21.221 15.770 1.00 0.00 H new ATOM 0 HG12 ILE A 20 29.985 22.228 16.038 1.00 0.00 H new ATOM 0 HG13 ILE A 20 30.705 20.967 17.020 1.00 0.00 H new ATOM 0 HG21 ILE A 20 32.439 23.546 14.939 1.00 0.00 H new ATOM 0 HG22 ILE A 20 32.799 22.425 13.604 1.00 0.00 H new ATOM 0 HG23 ILE A 20 31.125 22.956 13.894 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.686 23.101 18.211 1.00 0.00 H new ATOM 0 HD12 ILE A 20 32.359 22.580 17.902 1.00 0.00 H new ATOM 0 HD13 ILE A 20 31.627 23.860 16.905 1.00 0.00 H new ATOM 300 N ASN A 21 32.113 20.231 12.168 1.00 0.00 N ATOM 301 CA ASN A 21 32.640 19.589 10.981 1.00 0.00 C ATOM 302 C ASN A 21 33.288 20.608 10.054 1.00 0.00 C ATOM 303 O ASN A 21 32.616 21.269 9.266 1.00 0.00 O ATOM 304 CB ASN A 21 31.475 18.808 10.382 1.00 0.00 C ATOM 305 CG ASN A 21 31.791 18.126 9.058 1.00 0.00 C ATOM 306 OD1 ASN A 21 32.934 17.896 8.670 1.00 0.00 O ATOM 307 ND2 ASN A 21 30.762 17.780 8.283 1.00 0.00 N ATOM 0 H ASN A 21 31.508 21.019 11.938 1.00 0.00 H new ATOM 0 HA ASN A 21 33.453 18.894 11.192 1.00 0.00 H new ATOM 0 HB2 ASN A 21 31.153 18.052 11.099 1.00 0.00 H new ATOM 0 HB3 ASN A 21 30.635 19.487 10.236 1.00 0.00 H new ATOM 0 HD21 ASN A 21 30.930 17.331 7.383 1.00 0.00 H new ATOM 0 HD22 ASN A 21 29.807 17.964 8.591 1.00 0.00 H new ATOM 314 N GLN A 22 34.606 20.787 10.175 1.00 0.00 N ATOM 315 CA GLN A 22 35.407 21.769 9.473 1.00 0.00 C ATOM 316 C GLN A 22 36.737 21.188 9.013 1.00 0.00 C ATOM 317 O GLN A 22 37.168 20.134 9.474 1.00 0.00 O ATOM 318 CB GLN A 22 35.542 22.949 10.431 1.00 0.00 C ATOM 319 CG GLN A 22 36.076 24.218 9.773 1.00 0.00 C ATOM 320 CD GLN A 22 36.166 25.400 10.727 1.00 0.00 C ATOM 321 OE1 GLN A 22 35.214 25.841 11.366 1.00 0.00 O ATOM 322 NE2 GLN A 22 37.353 25.986 10.900 1.00 0.00 N ATOM 0 H GLN A 22 35.166 20.212 10.804 1.00 0.00 H new ATOM 0 HA GLN A 22 34.938 22.097 8.545 1.00 0.00 H new ATOM 0 HB2 GLN A 22 34.568 23.161 10.871 1.00 0.00 H new ATOM 0 HB3 GLN A 22 36.206 22.667 11.248 1.00 0.00 H new ATOM 0 HG2 GLN A 22 37.065 24.017 9.361 1.00 0.00 H new ATOM 0 HG3 GLN A 22 35.430 24.484 8.936 1.00 0.00 H new ATOM 0 HE21 GLN A 22 38.168 25.649 10.387 1.00 0.00 H new ATOM 0 HE22 GLN A 22 37.445 26.771 11.545 1.00 0.00 H new ATOM 331 N ASP A 23 37.499 21.886 8.168 1.00 0.00 N ATOM 332 CA ASP A 23 38.866 21.607 7.776 1.00 0.00 C ATOM 333 C ASP A 23 39.857 22.683 8.199 1.00 0.00 C ATOM 334 O ASP A 23 40.771 22.384 8.997 1.00 0.00 O ATOM 335 CB ASP A 23 38.925 21.343 6.275 1.00 0.00 C ATOM 336 CG ASP A 23 40.310 21.083 5.699 1.00 0.00 C ATOM 337 OD1 ASP A 23 40.889 19.999 5.923 1.00 0.00 O ATOM 338 OD2 ASP A 23 40.896 21.975 5.048 1.00 0.00 O1- ATOM 339 OXT ASP A 23 39.760 23.827 7.704 1.00 0.00 O ATOM 0 H ASP A 23 37.141 22.724 7.710 1.00 0.00 H new ATOM 0 HA ASP A 23 39.179 20.712 8.313 1.00 0.00 H new ATOM 0 HB2 ASP A 23 38.293 20.484 6.052 1.00 0.00 H new ATOM 0 HB3 ASP A 23 38.493 22.200 5.758 1.00 0.00 H new TER 344 ASP A 23