USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 Single : A 1 ASP N :NH3+ -139:sc= 0.0353 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 162:sc= -2 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.809 -6.730 4.852 1.00 0.00 N ATOM 2 CA ASP A 1 1.621 -6.309 3.468 1.00 0.00 C ATOM 3 C ASP A 1 2.483 -7.141 2.525 1.00 0.00 C ATOM 4 O ASP A 1 3.306 -7.944 2.966 1.00 0.00 O ATOM 5 CB ASP A 1 1.959 -4.825 3.313 1.00 0.00 C ATOM 6 CG ASP A 1 0.926 -4.079 2.493 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.960 -4.193 1.249 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.083 -3.381 3.093 1.00 0.00 O ATOM 0 H1 ASP A 1 0.890 -6.741 5.339 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.223 -7.684 4.872 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.448 -6.066 5.333 1.00 0.00 H new ATOM 0 HA ASP A 1 0.574 -6.464 3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.035 -4.368 4.300 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.936 -4.725 2.839 1.00 0.00 H new ATOM 13 N ILE A 2 2.289 -6.944 1.225 1.00 0.00 N ATOM 14 CA ILE A 2 3.050 -7.676 0.220 1.00 0.00 C ATOM 15 C ILE A 2 4.548 -7.590 0.494 1.00 0.00 C ATOM 16 O ILE A 2 5.280 -8.562 0.311 1.00 0.00 O ATOM 17 CB ILE A 2 2.767 -7.145 -1.197 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.273 -7.241 -1.513 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.581 -7.917 -2.225 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.659 -5.925 -1.936 1.00 0.00 C ATOM 0 H ILE A 2 1.612 -6.284 0.843 1.00 0.00 H new ATOM 0 HA ILE A 2 2.732 -8.717 0.279 1.00 0.00 H new ATOM 0 HB ILE A 2 3.062 -6.097 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.124 -7.974 -2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.747 -7.612 -0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.370 -7.530 -3.222 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.643 -7.802 -2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.314 -8.973 -2.182 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.401 -6.068 -2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.776 -5.195 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.159 -5.562 -2.834 1.00 0.00 H new ATOM 32 N GLY A 3 4.997 -6.419 0.935 1.00 0.00 N ATOM 33 CA GLY A 3 6.405 -6.228 1.228 1.00 0.00 C ATOM 34 C GLY A 3 6.644 -5.103 2.216 1.00 0.00 C ATOM 35 O GLY A 3 7.144 -4.041 1.848 1.00 0.00 O ATOM 0 H GLY A 3 4.411 -5.600 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.818 -7.153 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.940 -6.015 0.303 1.00 0.00 H new ATOM 39 N MET A 4 6.284 -5.336 3.474 1.00 0.00 N ATOM 40 CA MET A 4 6.462 -4.334 4.518 1.00 0.00 C ATOM 41 C MET A 4 7.892 -4.350 5.049 1.00 0.00 C ATOM 42 O MET A 4 8.325 -3.416 5.723 1.00 0.00 O ATOM 43 CB MET A 4 5.477 -4.578 5.663 1.00 0.00 C ATOM 44 CG MET A 4 4.613 -3.371 5.989 1.00 0.00 C ATOM 45 SD MET A 4 4.529 -3.035 7.759 1.00 0.00 S ATOM 46 CE MET A 4 4.000 -1.324 7.754 1.00 0.00 C ATOM 0 H MET A 4 5.867 -6.210 3.795 1.00 0.00 H new ATOM 0 HA MET A 4 6.266 -3.354 4.083 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.832 -5.417 5.403 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.033 -4.868 6.554 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.010 -2.495 5.475 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.606 -3.536 5.606 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.902 -0.970 8.780 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.738 -0.717 7.230 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.038 -1.242 7.249 1.00 0.00 H new ATOM 56 N GLY A 5 8.621 -5.418 4.741 1.00 0.00 N ATOM 57 CA GLY A 5 9.994 -5.535 5.197 1.00 0.00 C ATOM 58 C GLY A 5 10.946 -4.667 4.398 1.00 0.00 C ATOM 59 O GLY A 5 12.060 -4.385 4.840 1.00 0.00 O ATOM 0 H GLY A 5 8.286 -6.204 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.049 -5.256 6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.310 -6.576 5.126 1.00 0.00 H new ATOM 63 N VAL A 6 10.508 -4.242 3.217 1.00 0.00 N ATOM 64 CA VAL A 6 11.329 -3.401 2.354 1.00 0.00 C ATOM 65 C VAL A 6 11.212 -1.933 2.747 1.00 0.00 C ATOM 66 O VAL A 6 12.159 -1.160 2.592 1.00 0.00 O ATOM 67 CB VAL A 6 10.932 -3.559 0.875 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.654 -2.789 0.579 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.063 -3.099 -0.032 1.00 0.00 C ATOM 0 H VAL A 6 9.589 -4.466 2.836 1.00 0.00 H new ATOM 0 HA VAL A 6 12.361 -3.727 2.482 1.00 0.00 H new ATOM 0 HB VAL A 6 10.745 -4.615 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.390 -2.913 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.846 -3.170 1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.809 -1.731 0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.765 -3.218 -1.074 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.284 -2.050 0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.952 -3.699 0.162 1.00 0.00 H new ATOM 79 N THR A 7 10.045 -1.552 3.256 1.00 0.00 N ATOM 80 CA THR A 7 9.804 -0.176 3.670 1.00 0.00 C ATOM 81 C THR A 7 10.417 0.102 5.038 1.00 0.00 C ATOM 82 O THR A 7 10.951 1.184 5.281 1.00 0.00 O ATOM 83 CB THR A 7 8.297 0.139 3.722 1.00 0.00 C ATOM 84 OG1 THR A 7 8.082 1.401 4.365 1.00 0.00 O ATOM 85 CG2 THR A 7 7.541 -0.951 4.467 1.00 0.00 C ATOM 0 H THR A 7 9.251 -2.178 3.391 1.00 0.00 H new ATOM 0 HA THR A 7 10.277 0.465 2.926 1.00 0.00 H new ATOM 0 HB THR A 7 7.923 0.184 2.699 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.186 1.731 4.146 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.479 -0.706 4.491 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.682 -1.905 3.958 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.919 -1.024 5.487 1.00 0.00 H new ATOM 93 N TYR A 8 10.337 -0.881 5.928 1.00 0.00 N ATOM 94 CA TYR A 8 10.883 -0.741 7.273 1.00 0.00 C ATOM 95 C TYR A 8 12.408 -0.760 7.246 1.00 0.00 C ATOM 96 O TYR A 8 13.062 -0.401 8.226 1.00 0.00 O ATOM 97 CB TYR A 8 10.363 -1.862 8.175 1.00 0.00 C ATOM 98 CG TYR A 8 10.668 -1.649 9.641 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.867 -2.086 10.192 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.759 -1.011 10.475 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.150 -1.895 11.530 1.00 0.00 C ATOM 102 CE2 TYR A 8 10.034 -0.814 11.814 1.00 0.00 C ATOM 103 CZ TYR A 8 11.231 -1.258 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.508 -1.064 13.671 1.00 0.00 O ATOM 0 H TYR A 8 9.899 -1.783 5.742 1.00 0.00 H new ATOM 0 HA TYR A 8 10.557 0.219 7.673 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.284 -1.950 8.046 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.801 -2.807 7.855 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.590 -2.584 9.563 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.821 -0.663 10.069 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.086 -2.243 11.942 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.316 -0.315 12.448 1.00 0.00 H new ATOM 0 HH TYR A 8 10.757 -0.600 14.097 1.00 0.00 H new ATOM 114 N LEU A 9 12.968 -1.181 6.118 1.00 0.00 N ATOM 115 CA LEU A 9 14.417 -1.247 5.961 1.00 0.00 C ATOM 116 C LEU A 9 14.908 -0.181 4.987 1.00 0.00 C ATOM 117 O LEU A 9 16.041 0.290 5.086 1.00 0.00 O ATOM 118 CB LEU A 9 14.834 -2.634 5.469 1.00 0.00 C ATOM 119 CG LEU A 9 15.449 -3.562 6.517 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.780 -4.914 5.905 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.693 -2.930 7.124 1.00 0.00 C ATOM 0 H LEU A 9 12.441 -1.482 5.298 1.00 0.00 H new ATOM 0 HA LEU A 9 14.872 -1.061 6.934 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.958 -3.126 5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.551 -2.509 4.658 1.00 0.00 H new ATOM 0 HG LEU A 9 14.719 -3.716 7.312 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.217 -5.561 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.869 -5.372 5.519 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.492 -4.780 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.118 -3.604 7.868 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.427 -2.746 6.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.426 -1.986 7.600 1.00 0.00 H new ATOM 133 N ALA A 10 14.047 0.198 4.049 1.00 0.00 N ATOM 134 CA ALA A 10 14.392 1.212 3.060 1.00 0.00 C ATOM 135 C ALA A 10 13.769 2.558 3.414 1.00 0.00 C ATOM 136 O ALA A 10 14.472 3.557 3.572 1.00 0.00 O ATOM 137 CB ALA A 10 13.947 0.771 1.674 1.00 0.00 C ATOM 0 H ALA A 10 13.105 -0.182 3.953 1.00 0.00 H new ATOM 0 HA ALA A 10 15.476 1.331 3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.211 1.538 0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.443 -0.164 1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.867 0.622 1.669 1.00 0.00 H new ATOM 143 N LEU A 11 12.446 2.578 3.537 1.00 0.00 N ATOM 144 CA LEU A 11 11.727 3.803 3.872 1.00 0.00 C ATOM 145 C LEU A 11 11.988 4.209 5.319 1.00 0.00 C ATOM 146 O LEU A 11 11.655 5.320 5.733 1.00 0.00 O ATOM 147 CB LEU A 11 10.226 3.615 3.646 1.00 0.00 C ATOM 148 CG LEU A 11 9.739 3.778 2.206 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.253 3.470 2.108 1.00 0.00 C ATOM 150 CD2 LEU A 11 10.029 5.183 1.701 1.00 0.00 C ATOM 0 H LEU A 11 11.850 1.760 3.410 1.00 0.00 H new ATOM 0 HA LEU A 11 12.090 4.598 3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.949 2.619 3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.692 4.330 4.272 1.00 0.00 H new ATOM 0 HG LEU A 11 10.278 3.070 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.924 3.591 1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.072 2.444 2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.697 4.154 2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.676 5.281 0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.517 5.909 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.103 5.367 1.734 1.00 0.00 H new ATOM 162 N LEU A 12 12.588 3.303 6.083 1.00 0.00 N ATOM 163 CA LEU A 12 12.897 3.567 7.484 1.00 0.00 C ATOM 164 C LEU A 12 14.386 3.839 7.672 1.00 0.00 C ATOM 165 O LEU A 12 14.776 4.702 8.458 1.00 0.00 O ATOM 166 CB LEU A 12 12.469 2.383 8.353 1.00 0.00 C ATOM 167 CG LEU A 12 11.450 2.690 9.451 1.00 0.00 C ATOM 168 CD1 LEU A 12 10.033 2.585 8.909 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.642 1.752 10.634 1.00 0.00 C ATOM 0 H LEU A 12 12.870 2.379 5.756 1.00 0.00 H new ATOM 0 HA LEU A 12 12.343 4.454 7.791 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.052 1.613 7.703 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.359 1.960 8.819 1.00 0.00 H new ATOM 0 HG LEU A 12 11.611 3.712 9.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.322 2.807 9.705 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.901 3.298 8.095 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.859 1.575 8.538 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.908 1.985 11.406 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.509 0.721 10.306 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.646 1.877 11.038 1.00 0.00 H new ATOM 181 N ALA A 13 15.214 3.096 6.944 1.00 0.00 N ATOM 182 CA ALA A 13 16.660 3.260 7.027 1.00 0.00 C ATOM 183 C ALA A 13 17.190 4.066 5.846 1.00 0.00 C ATOM 184 O ALA A 13 17.790 5.125 6.025 1.00 0.00 O ATOM 185 CB ALA A 13 17.342 1.901 7.090 1.00 0.00 C ATOM 0 H ALA A 13 14.908 2.375 6.291 1.00 0.00 H new ATOM 0 HA ALA A 13 16.887 3.811 7.940 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.422 2.038 7.152 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.994 1.360 7.970 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.099 1.330 6.194 1.00 0.00 H new ATOM 191 N ALA A 14 16.965 3.557 4.640 1.00 0.00 N ATOM 192 CA ALA A 14 17.419 4.230 3.429 1.00 0.00 C ATOM 193 C ALA A 14 16.858 5.645 3.345 1.00 0.00 C ATOM 194 O ALA A 14 17.384 6.491 2.621 1.00 0.00 O ATOM 195 CB ALA A 14 17.022 3.428 2.199 1.00 0.00 C ATOM 0 H ALA A 14 16.471 2.680 4.475 1.00 0.00 H new ATOM 0 HA ALA A 14 18.506 4.300 3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.367 3.942 1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.476 2.438 2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.937 3.328 2.165 1.00 0.00 H new ATOM 201 N PHE A 15 15.786 5.897 4.089 1.00 0.00 N ATOM 202 CA PHE A 15 15.151 7.210 4.097 1.00 0.00 C ATOM 203 C PHE A 15 15.946 8.193 4.952 1.00 0.00 C ATOM 204 O PHE A 15 15.845 9.407 4.778 1.00 0.00 O ATOM 205 CB PHE A 15 13.718 7.104 4.621 1.00 0.00 C ATOM 206 CG PHE A 15 12.763 8.049 3.949 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.343 7.822 2.648 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.285 9.164 4.618 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.464 8.690 2.027 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.406 10.035 4.003 1.00 0.00 C ATOM 211 CZ PHE A 15 10.996 9.798 2.705 1.00 0.00 C ATOM 0 H PHE A 15 15.339 5.209 4.695 1.00 0.00 H new ATOM 0 HA PHE A 15 15.129 7.582 3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.364 6.083 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.716 7.300 5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.706 6.957 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.603 9.355 5.632 1.00 0.00 H new ATOM 0 HE1 PHE A 15 11.144 8.502 1.013 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.040 10.900 4.536 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.311 10.478 2.222 1.00 0.00 H new ATOM 221 N LYS A 16 16.736 7.658 5.877 1.00 0.00 N ATOM 222 CA LYS A 16 17.549 8.486 6.760 1.00 0.00 C ATOM 223 C LYS A 16 18.552 9.312 5.960 1.00 0.00 C ATOM 224 O LYS A 16 19.109 10.288 6.464 1.00 0.00 O ATOM 225 CB LYS A 16 18.289 7.611 7.775 1.00 0.00 C ATOM 226 CG LYS A 16 17.393 7.065 8.874 1.00 0.00 C ATOM 227 CD LYS A 16 17.873 5.709 9.362 1.00 0.00 C ATOM 228 CE LYS A 16 18.989 5.847 10.386 1.00 0.00 C ATOM 229 NZ LYS A 16 19.869 4.646 10.413 1.00 0.00 N ATOM 0 H LYS A 16 16.830 6.655 6.035 1.00 0.00 H new ATOM 0 HA LYS A 16 16.885 9.167 7.292 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.757 6.777 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.092 8.193 8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.371 7.766 9.708 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.372 6.979 8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.039 5.164 9.803 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.226 5.121 8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.586 6.729 10.156 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.557 6.003 11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.617 4.779 11.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.305 3.807 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.301 4.511 9.477 1.00 0.00 H new ATOM 243 N VAL A 17 18.775 8.917 4.711 1.00 0.00 N ATOM 244 CA VAL A 17 19.708 9.623 3.841 1.00 0.00 C ATOM 245 C VAL A 17 19.432 11.123 3.841 1.00 0.00 C ATOM 246 O VAL A 17 20.357 11.934 3.870 1.00 0.00 O ATOM 247 CB VAL A 17 19.634 9.099 2.395 1.00 0.00 C ATOM 248 CG1 VAL A 17 20.180 7.681 2.312 1.00 0.00 C ATOM 249 CG2 VAL A 17 18.204 9.158 1.880 1.00 0.00 C ATOM 0 H VAL A 17 18.322 8.112 4.279 1.00 0.00 H new ATOM 0 HA VAL A 17 20.708 9.440 4.235 1.00 0.00 H new ATOM 0 HB VAL A 17 20.251 9.738 1.763 1.00 0.00 H new ATOM 0 HG11 VAL A 17 20.120 7.328 1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.220 7.672 2.638 1.00 0.00 H new ATOM 0 HG13 VAL A 17 19.592 7.026 2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 17 18.170 8.784 0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.564 8.543 2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.852 10.189 1.901 1.00 0.00 H new ATOM 259 N ARG A 18 18.153 11.483 3.809 1.00 0.00 N ATOM 260 CA ARG A 18 17.755 12.885 3.804 1.00 0.00 C ATOM 261 C ARG A 18 18.608 13.696 4.775 1.00 0.00 C ATOM 262 O ARG A 18 18.420 13.653 5.991 1.00 0.00 O ATOM 263 CB ARG A 18 16.276 13.019 4.174 1.00 0.00 C ATOM 264 CG ARG A 18 15.702 14.399 3.902 1.00 0.00 C ATOM 265 CD ARG A 18 15.348 15.121 5.193 1.00 0.00 C ATOM 266 NE ARG A 18 14.443 14.336 6.028 1.00 0.00 N ATOM 267 CZ ARG A 18 13.149 14.185 5.768 1.00 0.00 C ATOM 268 NH1 ARG A 18 12.612 14.762 4.702 1.00 0.00 N ATOM 269 NH2 ARG A 18 12.390 13.455 6.575 1.00 0.00 N ATOM 0 H ARG A 18 17.375 10.823 3.786 1.00 0.00 H new ATOM 0 HA ARG A 18 17.908 13.276 2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 18 15.702 12.280 3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 18 16.152 12.786 5.231 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.425 14.990 3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.812 14.308 3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.260 15.336 5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.885 16.079 4.957 1.00 0.00 H new ATOM 0 HE ARG A 18 14.825 13.879 6.856 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.193 15.323 4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.618 14.644 4.505 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.800 13.009 7.396 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.397 13.340 6.375 1.00 0.00 H new ATOM 283 N PRO A 19 19.570 14.454 4.228 1.00 0.00 N ATOM 284 CA PRO A 19 20.471 15.289 5.027 1.00 0.00 C ATOM 285 C PRO A 19 19.754 16.480 5.655 1.00 0.00 C ATOM 286 O PRO A 19 20.218 17.046 6.645 1.00 0.00 O ATOM 287 CB PRO A 19 21.509 15.766 4.008 1.00 0.00 C ATOM 288 CG PRO A 19 20.805 15.713 2.697 1.00 0.00 C ATOM 289 CD PRO A 19 19.851 14.554 2.786 1.00 0.00 C ATOM 0 HA PRO A 19 20.898 14.740 5.866 1.00 0.00 H new ATOM 0 HB2 PRO A 19 21.850 16.776 4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.390 15.124 4.010 1.00 0.00 H new ATOM 0 HG2 PRO A 19 20.272 16.643 2.503 1.00 0.00 H new ATOM 0 HG3 PRO A 19 21.512 15.574 1.879 1.00 0.00 H new ATOM 0 HD2 PRO A 19 18.943 14.736 2.211 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.295 13.637 2.399 1.00 0.00 H new ATOM 297 N THR A 20 18.620 16.856 5.073 1.00 0.00 N ATOM 298 CA THR A 20 17.839 17.980 5.574 1.00 0.00 C ATOM 299 C THR A 20 17.570 17.839 7.068 1.00 0.00 C ATOM 300 O THR A 20 17.395 18.832 7.774 1.00 0.00 O ATOM 301 CB THR A 20 16.495 18.106 4.832 1.00 0.00 C ATOM 302 OG1 THR A 20 16.503 17.282 3.661 1.00 0.00 O ATOM 303 CG2 THR A 20 16.227 19.551 4.441 1.00 0.00 C ATOM 0 H THR A 20 18.221 16.398 4.253 1.00 0.00 H new ATOM 0 HA THR A 20 18.429 18.879 5.396 1.00 0.00 H new ATOM 0 HB THR A 20 15.702 17.775 5.502 1.00 0.00 H new ATOM 0 HG1 THR A 20 15.645 17.366 3.196 1.00 0.00 H new ATOM 0 HG21 THR A 20 15.273 19.616 3.918 1.00 0.00 H new ATOM 0 HG22 THR A 20 16.192 20.170 5.337 1.00 0.00 H new ATOM 0 HG23 THR A 20 17.024 19.905 3.786 1.00 0.00 H new ATOM 311 N PHE A 21 17.540 16.599 7.545 1.00 0.00 N ATOM 312 CA PHE A 21 17.293 16.328 8.957 1.00 0.00 C ATOM 313 C PHE A 21 18.441 16.844 9.819 1.00 0.00 C ATOM 314 O PHE A 21 18.225 17.563 10.794 1.00 0.00 O ATOM 315 CB PHE A 21 17.104 14.827 9.184 1.00 0.00 C ATOM 316 CG PHE A 21 15.927 14.497 10.058 1.00 0.00 C ATOM 317 CD1 PHE A 21 14.643 14.848 9.675 1.00 0.00 C ATOM 318 CD2 PHE A 21 16.106 13.836 11.263 1.00 0.00 C ATOM 319 CE1 PHE A 21 13.558 14.545 10.476 1.00 0.00 C ATOM 320 CE2 PHE A 21 15.025 13.531 12.068 1.00 0.00 C ATOM 321 CZ PHE A 21 13.750 13.886 11.675 1.00 0.00 C ATOM 0 H PHE A 21 17.684 15.766 6.975 1.00 0.00 H new ATOM 0 HA PHE A 21 16.381 16.850 9.248 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.980 14.334 8.220 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.008 14.419 9.636 1.00 0.00 H new ATOM 0 HD1 PHE A 21 14.488 15.365 8.739 1.00 0.00 H new ATOM 0 HD2 PHE A 21 17.101 13.556 11.576 1.00 0.00 H new ATOM 0 HE1 PHE A 21 12.562 14.823 10.165 1.00 0.00 H new ATOM 0 HE2 PHE A 21 15.178 13.015 13.004 1.00 0.00 H new ATOM 0 HZ PHE A 21 12.904 13.649 12.304 1.00 0.00 H new ATOM 331 N ALA A 22 19.663 16.472 9.452 1.00 0.00 N ATOM 332 CA ALA A 22 20.845 16.897 10.189 1.00 0.00 C ATOM 333 C ALA A 22 21.205 18.343 9.864 1.00 0.00 C ATOM 334 O ALA A 22 21.757 19.059 10.699 1.00 0.00 O ATOM 335 CB ALA A 22 22.018 15.978 9.883 1.00 0.00 C ATOM 0 H ALA A 22 19.859 15.876 8.648 1.00 0.00 H new ATOM 0 HA ALA A 22 20.619 16.837 11.254 1.00 0.00 H new ATOM 0 HB1 ALA A 22 22.894 16.308 10.441 1.00 0.00 H new ATOM 0 HB2 ALA A 22 21.766 14.958 10.173 1.00 0.00 H new ATOM 0 HB3 ALA A 22 22.235 16.008 8.815 1.00 0.00 H new ATOM 341 N ALA A 23 20.890 18.766 8.644 1.00 0.00 N ATOM 342 CA ALA A 23 21.179 20.126 8.208 1.00 0.00 C ATOM 343 C ALA A 23 20.459 21.147 9.084 1.00 0.00 C ATOM 344 O ALA A 23 21.054 22.130 9.524 1.00 0.00 O ATOM 345 CB ALA A 23 20.786 20.309 6.750 1.00 0.00 C ATOM 0 H ALA A 23 20.434 18.186 7.940 1.00 0.00 H new ATOM 0 HA ALA A 23 22.252 20.292 8.306 1.00 0.00 H new ATOM 0 HB1 ALA A 23 21.008 21.330 6.439 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.349 19.610 6.131 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.719 20.118 6.634 1.00 0.00 H new ATOM 351 N GLY A 24 19.175 20.907 9.332 1.00 0.00 N ATOM 352 CA GLY A 24 18.396 21.816 10.153 1.00 0.00 C ATOM 353 C GLY A 24 17.882 21.157 11.417 1.00 0.00 C ATOM 354 O GLY A 24 16.855 21.562 11.964 1.00 0.00 O ATOM 0 H GLY A 24 18.661 20.100 8.979 1.00 0.00 H new ATOM 0 HA2 GLY A 24 19.009 22.677 10.419 1.00 0.00 H new ATOM 0 HA3 GLY A 24 17.553 22.192 9.574 1.00 0.00 H new ATOM 358 N LEU A 25 18.595 20.138 11.884 1.00 0.00 N ATOM 359 CA LEU A 25 18.204 19.420 13.092 1.00 0.00 C ATOM 360 C LEU A 25 17.968 20.388 14.248 1.00 0.00 C ATOM 361 O LEU A 25 17.153 20.126 15.134 1.00 0.00 O ATOM 362 CB LEU A 25 19.279 18.403 13.475 1.00 0.00 C ATOM 363 CG LEU A 25 20.488 18.956 14.232 1.00 0.00 C ATOM 364 CD1 LEU A 25 20.249 18.902 15.732 1.00 0.00 C ATOM 365 CD2 LEU A 25 21.747 18.185 13.862 1.00 0.00 C ATOM 0 H LEU A 25 19.447 19.790 11.444 1.00 0.00 H new ATOM 0 HA LEU A 25 17.272 18.894 12.887 1.00 0.00 H new ATOM 0 HB2 LEU A 25 18.816 17.628 14.086 1.00 0.00 H new ATOM 0 HB3 LEU A 25 19.635 17.921 12.565 1.00 0.00 H new ATOM 0 HG LEU A 25 20.627 19.998 13.945 1.00 0.00 H new ATOM 0 HD11 LEU A 25 21.120 19.299 16.254 1.00 0.00 H new ATOM 0 HD12 LEU A 25 19.372 19.499 15.982 1.00 0.00 H new ATOM 0 HD13 LEU A 25 20.084 17.869 16.037 1.00 0.00 H new ATOM 0 HD21 LEU A 25 22.597 18.592 14.410 1.00 0.00 H new ATOM 0 HD22 LEU A 25 21.619 17.134 14.120 1.00 0.00 H new ATOM 0 HD23 LEU A 25 21.928 18.276 12.791 1.00 0.00 H new ATOM 377 N LEU A 26 18.684 21.506 14.232 1.00 0.00 N ATOM 378 CA LEU A 26 18.551 22.515 15.277 1.00 0.00 C ATOM 379 C LEU A 26 17.149 23.114 15.281 1.00 0.00 C ATOM 380 O LEU A 26 16.668 23.604 14.258 1.00 0.00 O ATOM 381 CB LEU A 26 19.590 23.621 15.081 1.00 0.00 C ATOM 382 CG LEU A 26 20.894 23.463 15.864 1.00 0.00 C ATOM 383 CD1 LEU A 26 21.634 22.211 15.422 1.00 0.00 C ATOM 384 CD2 LEU A 26 21.772 24.694 15.690 1.00 0.00 C ATOM 0 H LEU A 26 19.363 21.737 13.507 1.00 0.00 H new ATOM 0 HA LEU A 26 18.722 22.031 16.239 1.00 0.00 H new ATOM 0 HB2 LEU A 26 19.832 23.681 14.020 1.00 0.00 H new ATOM 0 HB3 LEU A 26 19.136 24.572 15.359 1.00 0.00 H new ATOM 0 HG LEU A 26 20.651 23.361 16.922 1.00 0.00 H new ATOM 0 HD11 LEU A 26 22.559 22.116 15.990 1.00 0.00 H new ATOM 0 HD12 LEU A 26 21.008 21.337 15.599 1.00 0.00 H new ATOM 0 HD13 LEU A 26 21.866 22.282 14.359 1.00 0.00 H new ATOM 0 HD21 LEU A 26 22.696 24.565 16.254 1.00 0.00 H new ATOM 0 HD22 LEU A 26 22.007 24.827 14.634 1.00 0.00 H new ATOM 0 HD23 LEU A 26 21.243 25.573 16.057 1.00 0.00 H new ATOM 396 N LEU A 27 16.497 23.073 16.438 1.00 0.00 N ATOM 397 CA LEU A 27 15.149 23.614 16.577 1.00 0.00 C ATOM 398 C LEU A 27 15.124 25.104 16.249 1.00 0.00 C ATOM 399 O LEU A 27 16.027 25.849 16.631 1.00 0.00 O ATOM 400 CB LEU A 27 14.629 23.384 17.997 1.00 0.00 C ATOM 401 CG LEU A 27 13.165 22.960 18.115 1.00 0.00 C ATOM 402 CD1 LEU A 27 12.957 22.096 19.349 1.00 0.00 C ATOM 403 CD2 LEU A 27 12.258 24.181 18.158 1.00 0.00 C ATOM 0 H LEU A 27 16.880 22.671 17.294 1.00 0.00 H new ATOM 0 HA LEU A 27 14.501 23.094 15.871 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.247 22.620 18.469 1.00 0.00 H new ATOM 0 HB3 LEU A 27 14.767 24.303 18.566 1.00 0.00 H new ATOM 0 HG LEU A 27 12.906 22.370 17.236 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.909 21.804 19.416 1.00 0.00 H new ATOM 0 HD12 LEU A 27 13.579 21.203 19.277 1.00 0.00 H new ATOM 0 HD13 LEU A 27 13.234 22.660 20.239 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.220 23.860 18.242 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.518 24.797 19.019 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.386 24.761 17.244 1.00 0.00 H new ATOM 415 N ARG A 28 14.084 25.531 15.541 1.00 0.00 N ATOM 416 CA ARG A 28 13.941 26.932 15.163 1.00 0.00 C ATOM 417 C ARG A 28 13.931 27.830 16.396 1.00 0.00 C ATOM 418 O ARG A 28 12.871 28.156 16.930 1.00 0.00 O ATOM 419 CB ARG A 28 12.655 27.136 14.360 1.00 0.00 C ATOM 420 CG ARG A 28 12.686 28.362 13.461 1.00 0.00 C ATOM 421 CD ARG A 28 11.328 28.624 12.829 1.00 0.00 C ATOM 422 NE ARG A 28 10.463 29.415 13.700 1.00 0.00 N ATOM 423 CZ ARG A 28 9.192 29.684 13.425 1.00 0.00 C ATOM 424 NH1 ARG A 28 8.640 29.227 12.309 1.00 0.00 N ATOM 425 NH2 ARG A 28 8.469 30.411 14.268 1.00 0.00 N ATOM 0 H ARG A 28 13.328 24.927 15.218 1.00 0.00 H new ATOM 0 HA ARG A 28 14.796 27.204 14.544 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.474 26.252 13.748 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.816 27.223 15.050 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.992 29.232 14.041 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.432 28.222 12.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.464 29.146 11.882 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.844 27.674 12.603 1.00 0.00 H new ATOM 0 HE ARG A 28 10.857 29.781 14.567 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.192 28.667 11.659 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.663 29.435 12.101 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.890 30.764 15.128 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.493 30.617 14.056 1.00 0.00 H new TER 439 ARG A 28