USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 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+ 180:sc= -0.136 (180deg=-0.136) USER MOD Single : A 3 THR OG1 : rot -65:sc= 1.24 USER MOD Single : A 5 MET CE :methyl -167:sc= -0.119 (180deg=-0.317) USER MOD Single : A 10 SER OG : rot -161:sc= 1.18 USER MOD Single : A 12 SER OG : rot 180:sc= 0.134 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) USER MOD Single : A 19 HIS : no HD1:sc= -0.0128 X(o=-0.013,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.755 18.574 23.011 1.00 0.00 N ATOM 2 CA GLY A 1 24.559 18.458 21.580 1.00 0.00 C ATOM 3 C GLY A 1 25.279 19.520 20.761 1.00 0.00 C ATOM 4 O GLY A 1 26.058 20.308 21.292 1.00 0.00 O ATOM 0 H3 GLY A 1 24.233 17.816 23.495 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.899 17.474 21.257 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.492 18.512 21.366 1.00 0.00 H new ATOM 8 N PRO A 2 25.075 19.506 19.442 1.00 0.00 N ATOM 9 CA PRO A 2 25.830 20.280 18.478 1.00 0.00 C ATOM 10 C PRO A 2 25.290 21.677 18.206 1.00 0.00 C ATOM 11 O PRO A 2 25.743 22.294 17.245 1.00 0.00 O ATOM 12 CB PRO A 2 25.862 19.403 17.229 1.00 0.00 C ATOM 13 CG PRO A 2 24.485 18.747 17.255 1.00 0.00 C ATOM 14 CD PRO A 2 24.237 18.549 18.748 1.00 0.00 C ATOM 0 HA PRO A 2 26.825 20.502 18.864 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.015 19.991 16.324 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.664 18.666 17.270 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.725 19.382 16.799 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.477 17.801 16.714 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.186 18.708 18.990 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.482 17.531 19.049 1.00 0.00 H new ATOM 22 N THR A 3 24.300 22.156 18.962 1.00 0.00 N ATOM 23 CA THR A 3 23.711 23.465 18.761 1.00 0.00 C ATOM 24 C THR A 3 24.673 24.625 18.980 1.00 0.00 C ATOM 25 O THR A 3 25.764 24.471 19.525 1.00 0.00 O ATOM 26 CB THR A 3 22.561 23.699 19.735 1.00 0.00 C ATOM 27 OG1 THR A 3 23.037 23.692 21.063 1.00 0.00 O ATOM 28 CG2 THR A 3 21.360 22.764 19.616 1.00 0.00 C ATOM 0 H THR A 3 23.887 21.635 19.736 1.00 0.00 H new ATOM 0 HA THR A 3 23.390 23.451 17.719 1.00 0.00 H new ATOM 0 HB THR A 3 22.174 24.677 19.450 1.00 0.00 H new ATOM 0 HG1 THR A 3 23.375 22.799 21.285 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.613 23.034 20.363 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.926 22.854 18.620 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.682 21.736 19.780 1.00 0.00 H new ATOM 36 N PRO A 4 24.273 25.835 18.584 1.00 0.00 N ATOM 37 CA PRO A 4 24.881 27.083 19.001 1.00 0.00 C ATOM 38 C PRO A 4 24.243 27.658 20.258 1.00 0.00 C ATOM 39 O PRO A 4 24.429 28.842 20.533 1.00 0.00 O ATOM 40 CB PRO A 4 24.708 27.952 17.759 1.00 0.00 C ATOM 41 CG PRO A 4 23.304 27.579 17.292 1.00 0.00 C ATOM 42 CD PRO A 4 23.233 26.087 17.607 1.00 0.00 C ATOM 0 HA PRO A 4 25.924 26.988 19.303 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.790 29.014 17.991 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.460 27.732 17.001 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.537 28.142 17.824 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.165 27.776 16.229 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.253 25.818 18.002 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.389 25.491 16.708 1.00 0.00 H new ATOM 50 N MET A 5 23.533 26.870 21.070 1.00 0.00 N ATOM 51 CA MET A 5 22.874 27.234 22.307 1.00 0.00 C ATOM 52 C MET A 5 23.670 26.774 23.521 1.00 0.00 C ATOM 53 O MET A 5 23.547 25.617 23.916 1.00 0.00 O ATOM 54 CB MET A 5 21.457 26.666 22.306 1.00 0.00 C ATOM 55 CG MET A 5 20.562 27.318 21.255 1.00 0.00 C ATOM 56 SD MET A 5 18.828 26.824 21.406 1.00 0.00 S ATOM 57 CE MET A 5 18.857 25.098 20.859 1.00 0.00 C ATOM 0 H MET A 5 23.399 25.882 20.853 1.00 0.00 H new ATOM 0 HA MET A 5 22.816 28.320 22.375 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.501 25.592 22.125 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.013 26.805 23.292 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.635 28.402 21.344 1.00 0.00 H new ATOM 0 HG3 MET A 5 20.925 27.055 20.262 1.00 0.00 H new ATOM 0 HE1 MET A 5 17.837 24.754 20.685 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.429 25.019 19.935 1.00 0.00 H new ATOM 0 HE3 MET A 5 19.322 24.481 21.627 1.00 0.00 H new ATOM 67 N VAL A 6 24.510 27.615 24.127 1.00 0.00 N ATOM 68 CA VAL A 6 25.194 27.263 25.355 1.00 0.00 C ATOM 69 C VAL A 6 24.265 26.760 26.451 1.00 0.00 C ATOM 70 O VAL A 6 23.137 27.237 26.561 1.00 0.00 O ATOM 71 CB VAL A 6 26.062 28.436 25.804 1.00 0.00 C ATOM 72 CG1 VAL A 6 25.243 29.611 26.330 1.00 0.00 C ATOM 73 CG2 VAL A 6 27.125 28.048 26.828 1.00 0.00 C ATOM 0 H VAL A 6 24.728 28.548 23.778 1.00 0.00 H new ATOM 0 HA VAL A 6 25.838 26.409 25.146 1.00 0.00 H new ATOM 0 HB VAL A 6 26.576 28.753 24.897 1.00 0.00 H new ATOM 0 HG11 VAL A 6 25.914 30.415 26.634 1.00 0.00 H new ATOM 0 HG12 VAL A 6 24.578 29.971 25.545 1.00 0.00 H new ATOM 0 HG13 VAL A 6 24.652 29.288 27.187 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.705 28.929 27.102 1.00 0.00 H new ATOM 0 HG22 VAL A 6 26.643 27.640 27.716 1.00 0.00 H new ATOM 0 HG23 VAL A 6 27.788 27.297 26.398 1.00 0.00 H new ATOM 83 N GLY A 7 24.740 25.840 27.293 1.00 0.00 N ATOM 84 CA GLY A 7 24.004 25.115 28.309 1.00 0.00 C ATOM 85 C GLY A 7 24.488 23.677 28.425 1.00 0.00 C ATOM 86 O GLY A 7 25.674 23.409 28.245 1.00 0.00 O ATOM 0 H GLY A 7 25.723 25.568 27.274 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.117 25.617 29.270 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.941 25.124 28.067 1.00 0.00 H new ATOM 90 N LEU A 8 23.592 22.724 28.692 1.00 0.00 N ATOM 91 CA LEU A 8 23.887 21.306 28.739 1.00 0.00 C ATOM 92 C LEU A 8 23.123 20.593 27.633 1.00 0.00 C ATOM 93 O LEU A 8 21.988 20.917 27.292 1.00 0.00 O ATOM 94 CB LEU A 8 23.516 20.701 30.089 1.00 0.00 C ATOM 95 CG LEU A 8 24.397 21.140 31.255 1.00 0.00 C ATOM 96 CD1 LEU A 8 23.967 20.403 32.519 1.00 0.00 C ATOM 97 CD2 LEU A 8 25.864 20.779 31.042 1.00 0.00 C ATOM 0 H LEU A 8 22.613 22.934 28.886 1.00 0.00 H new ATOM 0 HA LEU A 8 24.960 21.178 28.597 1.00 0.00 H new ATOM 0 HB2 LEU A 8 22.482 20.962 30.316 1.00 0.00 H new ATOM 0 HB3 LEU A 8 23.560 19.615 30.008 1.00 0.00 H new ATOM 0 HG LEU A 8 24.287 22.221 31.335 1.00 0.00 H new ATOM 0 HD11 LEU A 8 24.595 20.715 33.354 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.926 20.638 32.741 1.00 0.00 H new ATOM 0 HD13 LEU A 8 24.072 19.329 32.367 1.00 0.00 H new ATOM 0 HD21 LEU A 8 26.449 21.113 31.899 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.961 19.699 30.935 1.00 0.00 H new ATOM 0 HD23 LEU A 8 26.232 21.268 30.140 1.00 0.00 H new ATOM 109 N ASP A 9 23.853 19.626 27.071 1.00 0.00 N ATOM 110 CA ASP A 9 23.409 18.701 26.048 1.00 0.00 C ATOM 111 C ASP A 9 22.477 17.640 26.614 1.00 0.00 C ATOM 112 O ASP A 9 22.422 17.419 27.822 1.00 0.00 O ATOM 113 CB ASP A 9 24.639 18.075 25.399 1.00 0.00 C ATOM 114 CG ASP A 9 24.417 17.682 23.945 1.00 0.00 C ATOM 115 OD1 ASP A 9 24.018 16.519 23.718 1.00 0.00 O ATOM 0 H ASP A 9 24.824 19.466 27.339 1.00 0.00 H new ATOM 0 HA ASP A 9 22.833 19.241 25.297 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.469 18.779 25.455 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.931 17.192 25.967 1.00 0.00 H new ATOM 120 N SER A 10 21.794 16.899 25.738 1.00 0.00 N ATOM 121 CA SER A 10 20.981 15.757 26.106 1.00 0.00 C ATOM 122 C SER A 10 21.818 14.536 26.459 1.00 0.00 C ATOM 123 O SER A 10 21.262 13.529 26.892 1.00 0.00 O ATOM 124 CB SER A 10 19.968 15.457 25.005 1.00 0.00 C ATOM 125 OG SER A 10 20.641 15.014 23.848 1.00 0.00 O ATOM 0 H SER A 10 21.796 17.087 24.735 1.00 0.00 H new ATOM 0 HA SER A 10 20.435 16.015 27.014 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.265 14.696 25.342 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.386 16.351 24.779 1.00 0.00 H new ATOM 0 HG SER A 10 20.051 15.106 23.071 1.00 0.00 H new ATOM 131 N VAL A 11 23.139 14.610 26.280 1.00 0.00 N ATOM 132 CA VAL A 11 24.133 13.576 26.487 1.00 0.00 C ATOM 133 C VAL A 11 25.229 14.031 27.441 1.00 0.00 C ATOM 134 O VAL A 11 25.346 13.476 28.532 1.00 0.00 O ATOM 135 CB VAL A 11 24.732 13.126 25.158 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.656 11.918 25.273 1.00 0.00 C ATOM 137 CG2 VAL A 11 23.640 12.711 24.176 1.00 0.00 C ATOM 0 H VAL A 11 23.570 15.477 25.957 1.00 0.00 H new ATOM 0 HA VAL A 11 23.628 12.726 26.946 1.00 0.00 H new ATOM 0 HB VAL A 11 25.298 13.993 24.816 1.00 0.00 H new ATOM 0 HG11 VAL A 11 26.041 11.660 24.287 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.487 12.158 25.936 1.00 0.00 H new ATOM 0 HG13 VAL A 11 25.101 11.072 25.678 1.00 0.00 H new ATOM 0 HG21 VAL A 11 24.096 12.395 23.238 1.00 0.00 H new ATOM 0 HG22 VAL A 11 23.067 11.885 24.597 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.977 13.556 23.991 1.00 0.00 H new ATOM 147 N SER A 12 25.985 15.062 27.061 1.00 0.00 N ATOM 148 CA SER A 12 27.153 15.522 27.786 1.00 0.00 C ATOM 149 C SER A 12 27.110 17.003 28.138 1.00 0.00 C ATOM 150 O SER A 12 26.060 17.640 28.127 1.00 0.00 O ATOM 151 CB SER A 12 28.418 15.185 27.001 1.00 0.00 C ATOM 152 OG SER A 12 29.540 15.190 27.856 1.00 0.00 O ATOM 0 H SER A 12 25.792 15.607 26.221 1.00 0.00 H new ATOM 0 HA SER A 12 27.159 14.993 28.739 1.00 0.00 H new ATOM 0 HB2 SER A 12 28.314 14.206 26.532 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.560 15.909 26.199 1.00 0.00 H new ATOM 0 HG SER A 12 30.345 14.971 27.341 1.00 0.00 H new ATOM 158 N GLY A 13 28.260 17.566 28.512 1.00 0.00 N ATOM 159 CA GLY A 13 28.496 18.994 28.551 1.00 0.00 C ATOM 160 C GLY A 13 28.612 19.645 27.181 1.00 0.00 C ATOM 161 O GLY A 13 28.564 18.924 26.187 1.00 0.00 O ATOM 0 H GLY A 13 29.070 17.018 28.803 1.00 0.00 H new ATOM 0 HA2 GLY A 13 27.683 19.470 29.099 1.00 0.00 H new ATOM 0 HA3 GLY A 13 29.412 19.184 29.110 1.00 0.00 H new ATOM 165 N GLN A 14 28.812 20.965 27.148 1.00 0.00 N ATOM 166 CA GLN A 14 29.011 21.793 25.974 1.00 0.00 C ATOM 167 C GLN A 14 27.832 21.785 25.013 1.00 0.00 C ATOM 168 O GLN A 14 27.788 21.003 24.065 1.00 0.00 O ATOM 169 CB GLN A 14 30.355 21.493 25.317 1.00 0.00 C ATOM 170 CG GLN A 14 31.504 21.653 26.308 1.00 0.00 C ATOM 171 CD GLN A 14 32.853 21.545 25.612 1.00 0.00 C ATOM 172 OE1 GLN A 14 33.254 22.416 24.842 1.00 0.00 O ATOM 173 NE2 GLN A 14 33.646 20.480 25.750 1.00 0.00 N ATOM 0 H GLN A 14 28.840 21.515 28.007 1.00 0.00 H new ATOM 0 HA GLN A 14 29.053 22.828 26.313 1.00 0.00 H new ATOM 0 HB2 GLN A 14 30.351 20.477 24.923 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.506 22.163 24.470 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.426 22.619 26.806 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.429 20.889 27.082 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.375 19.719 26.373 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.523 20.427 25.232 1.00 0.00 H new ATOM 182 N TYR A 15 26.949 22.761 25.238 1.00 0.00 N ATOM 183 CA TYR A 15 25.880 23.201 24.366 1.00 0.00 C ATOM 184 C TYR A 15 24.728 22.213 24.248 1.00 0.00 C ATOM 185 O TYR A 15 24.856 21.008 24.453 1.00 0.00 O ATOM 186 CB TYR A 15 26.447 23.676 23.031 1.00 0.00 C ATOM 187 CG TYR A 15 27.087 25.042 23.099 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.148 25.329 23.965 1.00 0.00 C ATOM 189 CD2 TYR A 15 26.633 26.055 22.245 1.00 0.00 C ATOM 190 CE1 TYR A 15 28.778 26.578 23.982 1.00 0.00 C ATOM 191 CE2 TYR A 15 27.194 27.336 22.293 1.00 0.00 C ATOM 192 CZ TYR A 15 28.283 27.600 23.146 1.00 0.00 C ATOM 193 OH TYR A 15 28.918 28.807 23.131 1.00 0.00 O ATOM 0 H TYR A 15 26.973 23.300 26.104 1.00 0.00 H new ATOM 0 HA TYR A 15 25.406 24.063 24.836 1.00 0.00 H new ATOM 0 HB2 TYR A 15 27.186 22.955 22.682 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.646 23.695 22.292 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.492 24.561 24.642 1.00 0.00 H new ATOM 0 HD2 TYR A 15 25.841 25.845 21.541 1.00 0.00 H new ATOM 0 HE1 TYR A 15 29.628 26.756 24.624 1.00 0.00 H new ATOM 0 HE2 TYR A 15 26.791 28.124 21.674 1.00 0.00 H new ATOM 0 HH TYR A 15 28.462 29.409 22.506 1.00 0.00 H new ATOM 203 N TRP A 16 23.540 22.721 23.911 1.00 0.00 N ATOM 204 CA TRP A 16 22.287 22.007 23.768 1.00 0.00 C ATOM 205 C TRP A 16 22.236 21.037 22.595 1.00 0.00 C ATOM 206 O TRP A 16 23.026 21.109 21.656 1.00 0.00 O ATOM 207 CB TRP A 16 21.164 23.032 23.647 1.00 0.00 C ATOM 208 CG TRP A 16 20.551 23.519 24.921 1.00 0.00 C ATOM 209 CD1 TRP A 16 20.998 24.524 25.708 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.292 23.044 25.484 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.174 24.585 26.813 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.096 23.730 26.711 1.00 0.00 C ATOM 213 CE3 TRP A 16 18.325 22.111 25.079 1.00 0.00 C ATOM 214 CZ2 TRP A 16 18.005 23.467 27.547 1.00 0.00 C ATOM 215 CZ3 TRP A 16 17.249 21.824 25.928 1.00 0.00 C ATOM 216 CH2 TRP A 16 17.081 22.494 27.146 1.00 0.00 C ATOM 0 H TRP A 16 23.430 23.717 23.719 1.00 0.00 H new ATOM 0 HA TRP A 16 22.175 21.384 24.655 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.550 23.895 23.105 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.374 22.598 23.035 1.00 0.00 H new ATOM 0 HD1 TRP A 16 21.846 25.163 25.508 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.343 25.193 27.614 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.410 21.619 24.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 17.879 24.001 28.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 16.533 21.069 25.637 1.00 0.00 H new ATOM 0 HH2 TRP A 16 16.237 22.260 27.778 1.00 0.00 H new ATOM 227 N ASP A 17 21.201 20.194 22.595 1.00 0.00 N ATOM 228 CA ASP A 17 20.869 19.212 21.582 1.00 0.00 C ATOM 229 C ASP A 17 19.552 19.538 20.893 1.00 0.00 C ATOM 230 O ASP A 17 18.495 19.119 21.357 1.00 0.00 O ATOM 231 CB ASP A 17 20.918 17.821 22.208 1.00 0.00 C ATOM 232 CG ASP A 17 20.476 16.745 21.226 1.00 0.00 C ATOM 233 OD1 ASP A 17 21.042 16.685 20.112 1.00 0.00 O1- ATOM 234 OD2 ASP A 17 19.591 15.935 21.576 1.00 0.00 O ATOM 0 H ASP A 17 20.529 20.186 23.363 1.00 0.00 H new ATOM 0 HA ASP A 17 21.607 19.236 20.780 1.00 0.00 H new ATOM 0 HB2 ASP A 17 21.932 17.610 22.547 1.00 0.00 H new ATOM 0 HB3 ASP A 17 20.276 17.796 23.089 1.00 0.00 H new ATOM 239 N GLN A 18 19.645 20.167 19.718 1.00 0.00 N ATOM 240 CA GLN A 18 18.614 20.171 18.701 1.00 0.00 C ATOM 241 C GLN A 18 19.271 20.345 17.339 1.00 0.00 C ATOM 242 O GLN A 18 20.138 21.197 17.156 1.00 0.00 O ATOM 243 CB GLN A 18 17.566 21.250 18.958 1.00 0.00 C ATOM 244 CG GLN A 18 16.506 21.288 17.860 1.00 0.00 C ATOM 245 CD GLN A 18 15.306 22.172 18.163 1.00 0.00 C ATOM 246 OE1 GLN A 18 15.292 23.387 17.977 1.00 0.00 O ATOM 247 NE2 GLN A 18 14.232 21.584 18.695 1.00 0.00 N ATOM 0 H GLN A 18 20.471 20.702 19.449 1.00 0.00 H new ATOM 0 HA GLN A 18 18.083 19.219 18.729 1.00 0.00 H new ATOM 0 HB2 GLN A 18 17.086 21.068 19.920 1.00 0.00 H new ATOM 0 HB3 GLN A 18 18.055 22.222 19.024 1.00 0.00 H new ATOM 0 HG2 GLN A 18 16.971 21.635 16.937 1.00 0.00 H new ATOM 0 HG3 GLN A 18 16.155 20.272 17.678 1.00 0.00 H new ATOM 0 HE21 GLN A 18 14.229 20.577 18.855 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.414 22.142 18.941 1.00 0.00 H new ATOM 256 N HIS A 19 18.843 19.493 16.406 1.00 0.00 N ATOM 257 CA HIS A 19 19.432 19.262 15.102 1.00 0.00 C ATOM 258 C HIS A 19 20.879 18.793 15.156 1.00 0.00 C ATOM 259 O HIS A 19 21.403 18.550 16.240 1.00 0.00 O ATOM 260 CB HIS A 19 19.148 20.458 14.198 1.00 0.00 C ATOM 261 CG HIS A 19 17.715 20.911 14.256 1.00 0.00 C ATOM 262 ND1 HIS A 19 17.238 22.220 14.284 1.00 0.00 N ATOM 263 CD2 HIS A 19 16.641 20.060 14.198 1.00 0.00 C ATOM 264 CE1 HIS A 19 15.905 22.139 14.279 1.00 0.00 C ATOM 265 NE2 HIS A 19 15.513 20.856 14.225 1.00 0.00 N ATOM 0 H HIS A 19 18.020 18.911 16.560 1.00 0.00 H new ATOM 0 HA HIS A 19 18.947 18.403 14.638 1.00 0.00 H new ATOM 0 HB2 HIS A 19 19.797 21.286 14.485 1.00 0.00 H new ATOM 0 HB3 HIS A 19 19.400 20.197 13.170 1.00 0.00 H new ATOM 0 HD2 HIS A 19 16.671 18.982 14.142 1.00 0.00 H new ATOM 0 HE1 HIS A 19 15.236 22.986 14.314 1.00 0.00 H new ATOM 0 HE2 HIS A 19 14.548 20.526 14.207 1.00 0.00 H new ATOM 273 N ALA A 20 21.519 18.635 13.994 1.00 0.00 N ATOM 274 CA ALA A 20 22.900 18.209 13.889 1.00 0.00 C ATOM 275 C ALA A 20 23.659 18.964 12.808 1.00 0.00 C ATOM 276 O ALA A 20 24.007 18.386 11.781 1.00 0.00 O ATOM 277 CB ALA A 20 22.905 16.699 13.667 1.00 0.00 C ATOM 0 H ALA A 20 21.077 18.805 13.091 1.00 0.00 H new ATOM 0 HA ALA A 20 23.431 18.443 14.812 1.00 0.00 H new ATOM 0 HB1 ALA A 20 23.933 16.347 13.584 1.00 0.00 H new ATOM 0 HB2 ALA A 20 22.420 16.206 14.509 1.00 0.00 H new ATOM 0 HB3 ALA A 20 22.366 16.464 12.749 1.00 0.00 H new ATOM 283 N PRO A 21 23.947 20.255 12.993 1.00 0.00 N ATOM 284 CA PRO A 21 24.719 21.062 12.069 1.00 0.00 C ATOM 285 C PRO A 21 26.125 20.506 11.894 1.00 0.00 C ATOM 286 O PRO A 21 26.903 20.464 12.845 1.00 0.00 O ATOM 287 CB PRO A 21 24.675 22.508 12.553 1.00 0.00 C ATOM 288 CG PRO A 21 24.444 22.301 14.048 1.00 0.00 C ATOM 289 CD PRO A 21 23.553 21.065 14.128 1.00 0.00 C ATOM 0 HA PRO A 21 24.287 21.031 11.069 1.00 0.00 H new ATOM 0 HB2 PRO A 21 25.603 23.041 12.348 1.00 0.00 H new ATOM 0 HB3 PRO A 21 23.871 23.076 12.085 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.384 22.148 14.578 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.962 23.168 14.499 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.700 20.530 15.066 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.498 21.333 14.076 1.00 0.00 H new ATOM 297 N LEU A 22 26.433 20.085 10.666 1.00 0.00 N ATOM 298 CA LEU A 22 27.738 19.615 10.248 1.00 0.00 C ATOM 299 C LEU A 22 28.764 20.738 10.204 1.00 0.00 C ATOM 300 O LEU A 22 29.949 20.419 10.127 1.00 0.00 O ATOM 301 CB LEU A 22 27.601 18.771 8.984 1.00 0.00 C ATOM 302 CG LEU A 22 27.329 19.444 7.642 1.00 0.00 C ATOM 303 CD1 LEU A 22 28.636 19.967 7.055 1.00 0.00 C ATOM 304 CD2 LEU A 22 26.682 18.480 6.651 1.00 0.00 C ATOM 0 H LEU A 22 25.747 20.065 9.912 1.00 0.00 H new ATOM 0 HA LEU A 22 28.155 18.943 10.998 1.00 0.00 H new ATOM 0 HB2 LEU A 22 28.521 18.196 8.877 1.00 0.00 H new ATOM 0 HB3 LEU A 22 26.796 18.057 9.157 1.00 0.00 H new ATOM 0 HG LEU A 22 26.638 20.269 7.817 1.00 0.00 H new ATOM 0 HD11 LEU A 22 28.438 20.447 6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 22 29.078 20.691 7.739 1.00 0.00 H new ATOM 0 HD13 LEU A 22 29.327 19.137 6.909 1.00 0.00 H new ATOM 0 HD21 LEU A 22 26.503 18.995 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 22 27.346 17.632 6.482 1.00 0.00 H new ATOM 0 HD23 LEU A 22 25.734 18.124 7.055 1.00 0.00 H new ATOM 316 N ALA A 23 28.395 22.016 10.311 1.00 0.00 N ATOM 317 CA ALA A 23 29.317 23.117 10.507 1.00 0.00 C ATOM 318 C ALA A 23 30.222 22.982 11.723 1.00 0.00 C ATOM 319 O ALA A 23 29.930 22.249 12.666 1.00 0.00 O ATOM 320 CB ALA A 23 28.502 24.406 10.547 1.00 0.00 C ATOM 0 H ALA A 23 27.420 22.313 10.261 1.00 0.00 H new ATOM 0 HA ALA A 23 30.015 23.121 9.670 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.170 25.255 10.694 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.964 24.526 9.606 1.00 0.00 H new ATOM 0 HB3 ALA A 23 27.788 24.360 11.369 1.00 0.00 H new ATOM 326 N ASP A 24 31.327 23.730 11.735 1.00 0.00 N ATOM 327 CA ASP A 24 32.465 23.656 12.629 1.00 0.00 C ATOM 328 C ASP A 24 32.771 24.968 13.338 1.00 0.00 C ATOM 329 O ASP A 24 33.715 25.048 14.154 1.00 0.00 O ATOM 330 CB ASP A 24 33.664 23.136 11.840 1.00 0.00 C ATOM 331 CG ASP A 24 34.230 24.094 10.802 1.00 0.00 C ATOM 332 OD1 ASP A 24 33.513 24.402 9.825 1.00 0.00 O1- ATOM 333 OD2 ASP A 24 35.383 24.549 10.967 1.00 0.00 O ATOM 334 OXT ASP A 24 32.035 25.944 13.077 1.00 0.00 O ATOM 0 H ASP A 24 31.451 24.473 11.048 1.00 0.00 H new ATOM 0 HA ASP A 24 32.222 22.965 13.436 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.456 22.880 12.543 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.374 22.213 11.337 1.00 0.00 H new TER 339 ASP A 24