USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 160 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 H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -101:sc= 0.393 (180deg=-0.0369) USER MOD Single : A 3 THR OG1 : rot -72:sc= 1.06 USER MOD Single : A 5 MET CE :methyl -175:sc= 0 (180deg=-0.0183) USER MOD Single : A 10 SER OG : rot 74:sc= 1.21 USER MOD Single : A 12 SER OG : rot 180:sc=0.000974 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.797 19.216 23.368 1.00 0.00 N ATOM 2 CA GLY A 1 25.515 19.016 21.961 1.00 0.00 C ATOM 3 C GLY A 1 26.237 19.937 20.987 1.00 0.00 C ATOM 4 O GLY A 1 27.066 20.765 21.357 1.00 0.00 O ATOM 0 H3 GLY A 1 26.474 18.496 23.692 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.765 17.986 21.706 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.442 19.131 21.808 1.00 0.00 H new ATOM 8 N PRO A 2 25.914 19.782 19.700 1.00 0.00 N ATOM 9 CA PRO A 2 26.521 20.514 18.608 1.00 0.00 C ATOM 10 C PRO A 2 25.896 21.866 18.295 1.00 0.00 C ATOM 11 O PRO A 2 26.317 22.508 17.335 1.00 0.00 O ATOM 12 CB PRO A 2 26.437 19.542 17.433 1.00 0.00 C ATOM 13 CG PRO A 2 25.036 18.970 17.631 1.00 0.00 C ATOM 14 CD PRO A 2 24.958 18.843 19.149 1.00 0.00 C ATOM 0 HA PRO A 2 27.540 20.806 18.862 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.545 20.045 16.472 1.00 0.00 H new ATOM 0 HB3 PRO A 2 27.207 18.772 17.478 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.265 19.632 17.237 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.914 18.008 17.134 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.951 19.064 19.504 1.00 0.00 H new ATOM 0 HD3 PRO A 2 25.191 17.826 19.464 1.00 0.00 H new ATOM 22 N THR A 3 24.858 22.264 19.034 1.00 0.00 N ATOM 23 CA THR A 3 24.117 23.472 18.730 1.00 0.00 C ATOM 24 C THR A 3 24.741 24.697 19.383 1.00 0.00 C ATOM 25 O THR A 3 25.428 24.576 20.394 1.00 0.00 O ATOM 26 CB THR A 3 22.650 23.368 19.138 1.00 0.00 C ATOM 27 OG1 THR A 3 22.464 23.594 20.517 1.00 0.00 O ATOM 28 CG2 THR A 3 22.011 22.035 18.761 1.00 0.00 C ATOM 0 H THR A 3 24.516 21.758 19.851 1.00 0.00 H new ATOM 0 HA THR A 3 24.165 23.588 17.647 1.00 0.00 H new ATOM 0 HB THR A 3 22.150 24.154 18.573 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.806 22.828 21.023 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.969 22.028 19.080 1.00 0.00 H new ATOM 0 HG22 THR A 3 22.061 21.900 17.681 1.00 0.00 H new ATOM 0 HG23 THR A 3 22.546 21.223 19.253 1.00 0.00 H new ATOM 36 N PRO A 4 24.416 25.911 18.932 1.00 0.00 N ATOM 37 CA PRO A 4 24.946 27.153 19.459 1.00 0.00 C ATOM 38 C PRO A 4 24.074 27.732 20.564 1.00 0.00 C ATOM 39 O PRO A 4 24.227 28.882 20.969 1.00 0.00 O ATOM 40 CB PRO A 4 25.004 28.076 18.246 1.00 0.00 C ATOM 41 CG PRO A 4 23.725 27.716 17.495 1.00 0.00 C ATOM 42 CD PRO A 4 23.640 26.214 17.746 1.00 0.00 C ATOM 0 HA PRO A 4 25.920 27.014 19.927 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.022 29.127 18.536 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.893 27.897 17.642 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.857 28.247 17.885 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.792 27.952 16.433 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.602 25.909 17.882 1.00 0.00 H new ATOM 0 HD3 PRO A 4 24.025 25.662 16.888 1.00 0.00 H new ATOM 50 N MET A 5 23.117 26.950 21.070 1.00 0.00 N ATOM 51 CA MET A 5 22.344 27.317 22.240 1.00 0.00 C ATOM 52 C MET A 5 23.077 26.962 23.526 1.00 0.00 C ATOM 53 O MET A 5 23.319 25.781 23.763 1.00 0.00 O ATOM 54 CB MET A 5 20.983 26.628 22.201 1.00 0.00 C ATOM 55 CG MET A 5 20.040 27.327 21.226 1.00 0.00 C ATOM 56 SD MET A 5 19.596 29.044 21.583 1.00 0.00 S ATOM 57 CE MET A 5 18.591 28.824 23.072 1.00 0.00 C ATOM 0 H MET A 5 22.863 26.045 20.673 1.00 0.00 H new ATOM 0 HA MET A 5 22.202 28.398 22.226 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.108 25.586 21.907 1.00 0.00 H new ATOM 0 HB3 MET A 5 20.544 26.627 23.199 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.495 27.296 20.236 1.00 0.00 H new ATOM 0 HG3 MET A 5 19.120 26.745 21.172 1.00 0.00 H new ATOM 0 HE1 MET A 5 18.166 29.783 23.369 1.00 0.00 H new ATOM 0 HE2 MET A 5 17.786 28.118 22.867 1.00 0.00 H new ATOM 0 HE3 MET A 5 19.215 28.438 23.878 1.00 0.00 H new ATOM 67 N VAL A 6 23.476 27.910 24.377 1.00 0.00 N ATOM 68 CA VAL A 6 24.232 27.632 25.582 1.00 0.00 C ATOM 69 C VAL A 6 23.342 27.046 26.668 1.00 0.00 C ATOM 70 O VAL A 6 22.332 27.618 27.075 1.00 0.00 O ATOM 71 CB VAL A 6 25.055 28.827 26.053 1.00 0.00 C ATOM 72 CG1 VAL A 6 24.293 30.144 26.178 1.00 0.00 C ATOM 73 CG2 VAL A 6 25.795 28.478 27.342 1.00 0.00 C ATOM 0 H VAL A 6 23.277 28.901 24.240 1.00 0.00 H new ATOM 0 HA VAL A 6 24.968 26.867 25.334 1.00 0.00 H new ATOM 0 HB VAL A 6 25.771 29.020 25.254 1.00 0.00 H new ATOM 0 HG11 VAL A 6 24.971 30.926 26.519 1.00 0.00 H new ATOM 0 HG12 VAL A 6 23.881 30.419 25.207 1.00 0.00 H new ATOM 0 HG13 VAL A 6 23.482 30.028 26.897 1.00 0.00 H new ATOM 0 HG21 VAL A 6 26.380 29.337 27.670 1.00 0.00 H new ATOM 0 HG22 VAL A 6 25.074 28.213 28.115 1.00 0.00 H new ATOM 0 HG23 VAL A 6 26.461 27.634 27.162 1.00 0.00 H new ATOM 83 N GLY A 7 23.695 25.837 27.110 1.00 0.00 N ATOM 84 CA GLY A 7 22.902 25.026 28.012 1.00 0.00 C ATOM 85 C GLY A 7 23.522 23.650 28.207 1.00 0.00 C ATOM 86 O GLY A 7 24.650 23.395 27.789 1.00 0.00 O ATOM 0 H GLY A 7 24.570 25.389 26.836 1.00 0.00 H new ATOM 0 HA2 GLY A 7 22.816 25.528 28.976 1.00 0.00 H new ATOM 0 HA3 GLY A 7 21.892 24.920 27.616 1.00 0.00 H new ATOM 90 N LEU A 8 22.813 22.737 28.876 1.00 0.00 N ATOM 91 CA LEU A 8 23.272 21.377 29.069 1.00 0.00 C ATOM 92 C LEU A 8 23.230 20.569 27.779 1.00 0.00 C ATOM 93 O LEU A 8 22.242 20.653 27.053 1.00 0.00 O ATOM 94 CB LEU A 8 22.479 20.690 30.176 1.00 0.00 C ATOM 95 CG LEU A 8 22.493 21.176 31.623 1.00 0.00 C ATOM 96 CD1 LEU A 8 23.903 21.569 32.054 1.00 0.00 C ATOM 97 CD2 LEU A 8 21.586 22.381 31.856 1.00 0.00 C ATOM 0 H LEU A 8 21.904 22.930 29.296 1.00 0.00 H new ATOM 0 HA LEU A 8 24.316 21.428 29.377 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.436 20.690 29.858 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.806 19.650 30.194 1.00 0.00 H new ATOM 0 HG LEU A 8 22.124 20.337 32.213 1.00 0.00 H new ATOM 0 HD11 LEU A 8 23.885 21.912 33.089 1.00 0.00 H new ATOM 0 HD12 LEU A 8 24.563 20.706 31.969 1.00 0.00 H new ATOM 0 HD13 LEU A 8 24.269 22.371 31.413 1.00 0.00 H new ATOM 0 HD21 LEU A 8 21.639 22.679 32.903 1.00 0.00 H new ATOM 0 HD22 LEU A 8 21.912 23.209 31.226 1.00 0.00 H new ATOM 0 HD23 LEU A 8 20.559 22.117 31.606 1.00 0.00 H new ATOM 109 N ASP A 9 24.149 19.622 27.579 1.00 0.00 N ATOM 110 CA ASP A 9 24.164 18.752 26.419 1.00 0.00 C ATOM 111 C ASP A 9 23.595 17.380 26.750 1.00 0.00 C ATOM 112 O ASP A 9 24.265 16.586 27.408 1.00 0.00 O ATOM 113 CB ASP A 9 25.550 18.688 25.784 1.00 0.00 C ATOM 114 CG ASP A 9 25.385 18.362 24.307 1.00 0.00 C ATOM 115 OD1 ASP A 9 24.725 17.331 24.053 1.00 0.00 O ATOM 0 H ASP A 9 24.911 19.442 28.232 1.00 0.00 H new ATOM 0 HA ASP A 9 23.506 19.183 25.664 1.00 0.00 H new ATOM 0 HB2 ASP A 9 26.068 19.639 25.907 1.00 0.00 H new ATOM 0 HB3 ASP A 9 26.158 17.928 26.275 1.00 0.00 H new ATOM 120 N SER A 10 22.357 17.075 26.356 1.00 0.00 N ATOM 121 CA SER A 10 21.767 15.776 26.604 1.00 0.00 C ATOM 122 C SER A 10 22.506 14.624 25.937 1.00 0.00 C ATOM 123 O SER A 10 22.193 13.481 26.263 1.00 0.00 O ATOM 124 CB SER A 10 20.302 15.782 26.179 1.00 0.00 C ATOM 125 OG SER A 10 19.600 16.876 26.723 1.00 0.00 O ATOM 0 H SER A 10 21.746 17.723 25.860 1.00 0.00 H new ATOM 0 HA SER A 10 21.849 15.602 27.677 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.240 15.816 25.091 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.828 14.853 26.496 1.00 0.00 H new ATOM 0 HG SER A 10 19.854 17.696 26.250 1.00 0.00 H new ATOM 131 N VAL A 11 23.409 14.867 24.986 1.00 0.00 N ATOM 132 CA VAL A 11 24.166 13.851 24.283 1.00 0.00 C ATOM 133 C VAL A 11 25.596 13.817 24.804 1.00 0.00 C ATOM 134 O VAL A 11 25.897 12.976 25.649 1.00 0.00 O ATOM 135 CB VAL A 11 24.082 14.044 22.772 1.00 0.00 C ATOM 136 CG1 VAL A 11 24.872 12.960 22.045 1.00 0.00 C ATOM 137 CG2 VAL A 11 22.616 14.015 22.347 1.00 0.00 C ATOM 0 H VAL A 11 23.635 15.813 24.679 1.00 0.00 H new ATOM 0 HA VAL A 11 23.727 12.873 24.481 1.00 0.00 H new ATOM 0 HB VAL A 11 24.518 15.007 22.507 1.00 0.00 H new ATOM 0 HG11 VAL A 11 24.799 13.116 20.969 1.00 0.00 H new ATOM 0 HG12 VAL A 11 25.918 13.007 22.348 1.00 0.00 H new ATOM 0 HG13 VAL A 11 24.464 11.981 22.298 1.00 0.00 H new ATOM 0 HG21 VAL A 11 22.547 14.152 21.268 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.177 13.055 22.619 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.075 14.817 22.850 1.00 0.00 H new ATOM 147 N SER A 12 26.452 14.771 24.436 1.00 0.00 N ATOM 148 CA SER A 12 27.839 14.894 24.839 1.00 0.00 C ATOM 149 C SER A 12 28.443 16.231 24.435 1.00 0.00 C ATOM 150 O SER A 12 27.842 16.990 23.679 1.00 0.00 O ATOM 151 CB SER A 12 28.639 13.786 24.161 1.00 0.00 C ATOM 152 OG SER A 12 29.895 13.620 24.780 1.00 0.00 O ATOM 0 H SER A 12 26.169 15.523 23.808 1.00 0.00 H new ATOM 0 HA SER A 12 27.878 14.820 25.926 1.00 0.00 H new ATOM 0 HB2 SER A 12 28.081 12.851 24.205 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.778 14.025 23.107 1.00 0.00 H new ATOM 0 HG SER A 12 30.389 12.904 24.330 1.00 0.00 H new ATOM 158 N GLY A 13 29.658 16.564 24.879 1.00 0.00 N ATOM 159 CA GLY A 13 30.256 17.879 24.762 1.00 0.00 C ATOM 160 C GLY A 13 29.543 18.886 25.651 1.00 0.00 C ATOM 161 O GLY A 13 28.983 18.500 26.675 1.00 0.00 O ATOM 0 H GLY A 13 30.268 15.893 25.346 1.00 0.00 H new ATOM 0 HA2 GLY A 13 31.310 17.828 25.037 1.00 0.00 H new ATOM 0 HA3 GLY A 13 30.213 18.211 23.725 1.00 0.00 H new ATOM 165 N GLN A 14 29.573 20.170 25.288 1.00 0.00 N ATOM 166 CA GLN A 14 28.899 21.251 25.977 1.00 0.00 C ATOM 167 C GLN A 14 27.823 21.886 25.105 1.00 0.00 C ATOM 168 O GLN A 14 27.569 21.414 23.999 1.00 0.00 O ATOM 169 CB GLN A 14 29.918 22.228 26.556 1.00 0.00 C ATOM 170 CG GLN A 14 30.729 22.992 25.513 1.00 0.00 C ATOM 171 CD GLN A 14 31.780 23.881 26.162 1.00 0.00 C ATOM 172 OE1 GLN A 14 31.660 25.101 26.241 1.00 0.00 O ATOM 173 NE2 GLN A 14 32.841 23.310 26.740 1.00 0.00 N ATOM 0 H GLN A 14 30.092 20.489 24.470 1.00 0.00 H new ATOM 0 HA GLN A 14 28.353 20.854 26.832 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.395 22.946 27.188 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.605 21.678 27.199 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.215 22.286 24.840 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.060 23.602 24.906 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.966 22.299 26.690 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.526 23.885 27.231 1.00 0.00 H new ATOM 182 N TYR A 15 27.138 22.929 25.577 1.00 0.00 N ATOM 183 CA TYR A 15 26.014 23.541 24.897 1.00 0.00 C ATOM 184 C TYR A 15 24.842 22.598 24.665 1.00 0.00 C ATOM 185 O TYR A 15 24.880 21.435 25.063 1.00 0.00 O ATOM 186 CB TYR A 15 26.447 24.238 23.611 1.00 0.00 C ATOM 187 CG TYR A 15 26.937 25.658 23.772 1.00 0.00 C ATOM 188 CD1 TYR A 15 27.996 26.012 24.615 1.00 0.00 C ATOM 189 CD2 TYR A 15 26.370 26.638 22.948 1.00 0.00 C ATOM 190 CE1 TYR A 15 28.444 27.338 24.672 1.00 0.00 C ATOM 191 CE2 TYR A 15 26.826 27.962 22.955 1.00 0.00 C ATOM 192 CZ TYR A 15 27.867 28.314 23.836 1.00 0.00 C ATOM 193 OH TYR A 15 28.273 29.615 23.893 1.00 0.00 O ATOM 0 H TYR A 15 27.362 23.377 26.466 1.00 0.00 H new ATOM 0 HA TYR A 15 25.638 24.302 25.581 1.00 0.00 H new ATOM 0 HB2 TYR A 15 27.239 23.649 23.149 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.605 24.239 22.918 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.471 25.258 25.226 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.559 26.365 22.289 1.00 0.00 H new ATOM 0 HE1 TYR A 15 29.232 27.612 25.357 1.00 0.00 H new ATOM 0 HE2 TYR A 15 26.388 28.699 22.298 1.00 0.00 H new ATOM 0 HH TYR A 15 27.765 30.145 23.244 1.00 0.00 H new ATOM 203 N TRP A 16 23.707 23.030 24.113 1.00 0.00 N ATOM 204 CA TRP A 16 22.574 22.164 23.850 1.00 0.00 C ATOM 205 C TRP A 16 22.812 21.086 22.803 1.00 0.00 C ATOM 206 O TRP A 16 23.449 21.314 21.776 1.00 0.00 O ATOM 207 CB TRP A 16 21.395 23.021 23.398 1.00 0.00 C ATOM 208 CG TRP A 16 20.427 23.449 24.454 1.00 0.00 C ATOM 209 CD1 TRP A 16 20.537 24.485 25.316 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.105 22.883 24.697 1.00 0.00 C ATOM 211 NE1 TRP A 16 19.391 24.575 26.083 1.00 0.00 N ATOM 212 CE2 TRP A 16 18.456 23.630 25.715 1.00 0.00 C ATOM 213 CE3 TRP A 16 18.355 21.880 24.062 1.00 0.00 C ATOM 214 CZ2 TRP A 16 17.145 23.341 26.111 1.00 0.00 C ATOM 215 CZ3 TRP A 16 17.025 21.613 24.409 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.435 22.322 25.464 1.00 0.00 C ATOM 0 H TRP A 16 23.555 24.000 23.836 1.00 0.00 H new ATOM 0 HA TRP A 16 22.382 21.639 24.786 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.790 23.916 22.917 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.845 22.467 22.637 1.00 0.00 H new ATOM 0 HD1 TRP A 16 21.391 25.142 25.393 1.00 0.00 H new ATOM 0 HE1 TRP A 16 19.253 25.256 26.829 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.819 21.296 23.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 16.684 23.901 26.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 16.459 20.868 23.869 1.00 0.00 H new ATOM 0 HH2 TRP A 16 15.430 22.082 25.779 1.00 0.00 H new ATOM 227 N ASP A 17 22.156 19.948 23.042 1.00 0.00 N ATOM 228 CA ASP A 17 21.806 18.951 22.050 1.00 0.00 C ATOM 229 C ASP A 17 20.831 19.439 20.988 1.00 0.00 C ATOM 230 O ASP A 17 20.178 20.467 21.153 1.00 0.00 O ATOM 231 CB ASP A 17 21.256 17.775 22.853 1.00 0.00 C ATOM 232 CG ASP A 17 20.107 18.168 23.770 1.00 0.00 C ATOM 233 OD1 ASP A 17 20.358 18.649 24.895 1.00 0.00 O1- ATOM 234 OD2 ASP A 17 18.926 18.043 23.376 1.00 0.00 O ATOM 0 H ASP A 17 21.844 19.693 23.979 1.00 0.00 H new ATOM 0 HA ASP A 17 22.680 18.677 21.460 1.00 0.00 H new ATOM 0 HB2 ASP A 17 20.917 17.000 22.166 1.00 0.00 H new ATOM 0 HB3 ASP A 17 22.059 17.343 23.450 1.00 0.00 H new ATOM 239 N GLN A 18 20.702 18.662 19.910 1.00 0.00 N ATOM 240 CA GLN A 18 19.637 18.664 18.926 1.00 0.00 C ATOM 241 C GLN A 18 18.900 17.333 18.932 1.00 0.00 C ATOM 242 O GLN A 18 19.097 16.464 18.085 1.00 0.00 O ATOM 243 CB GLN A 18 20.184 19.039 17.552 1.00 0.00 C ATOM 244 CG GLN A 18 21.449 18.336 17.069 1.00 0.00 C ATOM 245 CD GLN A 18 21.811 18.673 15.630 1.00 0.00 C ATOM 246 OE1 GLN A 18 21.363 19.653 15.040 1.00 0.00 O ATOM 247 NE2 GLN A 18 22.708 17.885 15.031 1.00 0.00 N ATOM 0 H GLN A 18 21.406 17.957 19.692 1.00 0.00 H new ATOM 0 HA GLN A 18 18.902 19.425 19.189 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.399 18.855 16.818 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.377 20.112 17.551 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.280 18.610 17.719 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.315 17.258 17.160 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.080 17.071 15.521 1.00 0.00 H new ATOM 0 HE22 GLN A 18 23.021 18.097 14.084 1.00 0.00 H new ATOM 256 N HIS A 19 17.999 17.165 19.901 1.00 0.00 N ATOM 257 CA HIS A 19 17.399 15.970 20.462 1.00 0.00 C ATOM 258 C HIS A 19 18.432 15.089 21.150 1.00 0.00 C ATOM 259 O HIS A 19 19.639 15.194 20.945 1.00 0.00 O ATOM 260 CB HIS A 19 16.546 15.202 19.457 1.00 0.00 C ATOM 261 CG HIS A 19 15.476 15.986 18.747 1.00 0.00 C ATOM 262 ND1 HIS A 19 14.965 17.242 19.068 1.00 0.00 N ATOM 263 CD2 HIS A 19 14.742 15.476 17.707 1.00 0.00 C ATOM 264 CE1 HIS A 19 13.979 17.475 18.200 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.794 16.425 17.383 1.00 0.00 N ATOM 0 H HIS A 19 17.626 17.989 20.372 1.00 0.00 H new ATOM 0 HA HIS A 19 16.706 16.305 21.233 1.00 0.00 H new ATOM 0 HB2 HIS A 19 17.208 14.771 18.706 1.00 0.00 H new ATOM 0 HB3 HIS A 19 16.071 14.371 19.978 1.00 0.00 H new ATOM 0 HD2 HIS A 19 14.880 14.516 17.232 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.405 18.389 18.160 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.083 16.344 16.656 1.00 0.00 H new ATOM 273 N ALA A 20 17.973 14.143 21.972 1.00 0.00 N ATOM 274 CA ALA A 20 18.719 12.981 22.408 1.00 0.00 C ATOM 275 C ALA A 20 17.947 11.782 21.876 1.00 0.00 C ATOM 276 O ALA A 20 17.216 11.171 22.651 1.00 0.00 O ATOM 277 CB ALA A 20 18.848 13.009 23.928 1.00 0.00 C ATOM 0 H ALA A 20 17.032 14.175 22.363 1.00 0.00 H new ATOM 0 HA ALA A 20 19.741 12.945 22.031 1.00 0.00 H new ATOM 0 HB1 ALA A 20 19.409 12.136 24.262 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.372 13.915 24.232 1.00 0.00 H new ATOM 0 HB3 ALA A 20 17.855 12.996 24.378 1.00 0.00 H new ATOM 283 N PRO A 21 18.009 11.516 20.569 1.00 0.00 N ATOM 284 CA PRO A 21 17.050 10.680 19.876 1.00 0.00 C ATOM 285 C PRO A 21 17.211 9.181 20.084 1.00 0.00 C ATOM 286 O PRO A 21 18.172 8.688 20.670 1.00 0.00 O ATOM 287 CB PRO A 21 17.219 11.054 18.407 1.00 0.00 C ATOM 288 CG PRO A 21 18.715 11.333 18.305 1.00 0.00 C ATOM 289 CD PRO A 21 18.993 12.027 19.636 1.00 0.00 C ATOM 0 HA PRO A 21 16.051 10.865 20.272 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.911 10.245 17.745 1.00 0.00 H new ATOM 0 HB3 PRO A 21 16.625 11.928 18.140 1.00 0.00 H new ATOM 0 HG2 PRO A 21 19.295 10.417 18.192 1.00 0.00 H new ATOM 0 HG3 PRO A 21 18.955 11.970 17.454 1.00 0.00 H new ATOM 0 HD2 PRO A 21 20.005 11.815 19.982 1.00 0.00 H new ATOM 0 HD3 PRO A 21 18.910 13.109 19.536 1.00 0.00 H new ATOM 297 N LEU A 22 16.244 8.399 19.598 1.00 0.00 N ATOM 298 CA LEU A 22 16.275 6.961 19.424 1.00 0.00 C ATOM 299 C LEU A 22 16.481 6.590 17.963 1.00 0.00 C ATOM 300 O LEU A 22 16.487 7.471 17.108 1.00 0.00 O ATOM 301 CB LEU A 22 14.961 6.440 20.001 1.00 0.00 C ATOM 302 CG LEU A 22 13.719 6.525 19.120 1.00 0.00 C ATOM 303 CD1 LEU A 22 12.558 5.857 19.853 1.00 0.00 C ATOM 304 CD2 LEU A 22 13.327 7.959 18.777 1.00 0.00 C ATOM 0 H LEU A 22 15.354 8.794 19.295 1.00 0.00 H new ATOM 0 HA LEU A 22 17.116 6.502 19.945 1.00 0.00 H new ATOM 0 HB2 LEU A 22 15.106 5.396 20.277 1.00 0.00 H new ATOM 0 HB3 LEU A 22 14.758 6.987 20.921 1.00 0.00 H new ATOM 0 HG LEU A 22 13.948 6.021 18.181 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.661 5.909 19.237 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.804 4.813 20.049 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.380 6.371 20.797 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.437 7.952 18.148 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.119 8.509 19.695 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.145 8.442 18.242 1.00 0.00 H new ATOM 316 N ALA A 23 16.607 5.296 17.656 1.00 0.00 N ATOM 317 CA ALA A 23 16.521 4.787 16.302 1.00 0.00 C ATOM 318 C ALA A 23 15.801 3.446 16.280 1.00 0.00 C ATOM 319 O ALA A 23 15.225 3.116 15.247 1.00 0.00 O ATOM 320 CB ALA A 23 17.910 4.688 15.678 1.00 0.00 C ATOM 0 H ALA A 23 16.773 4.572 18.355 1.00 0.00 H new ATOM 0 HA ALA A 23 15.938 5.485 15.702 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.826 4.304 14.661 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.370 5.676 15.656 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.528 4.013 16.271 1.00 0.00 H new ATOM 326 N ASP A 24 15.772 2.695 17.383 1.00 0.00 N ATOM 327 CA ASP A 24 15.180 1.385 17.567 1.00 0.00 C ATOM 328 C ASP A 24 14.594 1.203 18.960 1.00 0.00 C ATOM 329 O ASP A 24 15.207 1.674 19.943 1.00 0.00 O ATOM 330 CB ASP A 24 16.196 0.314 17.182 1.00 0.00 C ATOM 331 CG ASP A 24 17.414 0.286 18.094 1.00 0.00 C ATOM 332 OD1 ASP A 24 18.410 0.968 17.769 1.00 0.00 O ATOM 333 OD2 ASP A 24 17.452 -0.512 19.056 1.00 0.00 O1- ATOM 334 OXT ASP A 24 13.482 0.641 19.044 1.00 0.00 O ATOM 0 H ASP A 24 16.205 3.027 18.245 1.00 0.00 H new ATOM 0 HA ASP A 24 14.323 1.283 16.901 1.00 0.00 H new ATOM 0 HB2 ASP A 24 15.711 -0.662 17.204 1.00 0.00 H new ATOM 0 HB3 ASP A 24 16.522 0.484 16.156 1.00 0.00 H new TER 339 ASP A 24