USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 18 LYS NZ :NH3+ -130:sc= 0.219 (180deg=0) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.725 X(o=-0.51,f=-0.37) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 44:sc= 0.00521 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.930 -1.995 -4.580 1.00 72.21 N ATOM 28 CA CYS A 3 5.156 -2.099 -5.361 1.00 23.32 C ATOM 29 C CYS A 3 6.325 -2.539 -4.484 1.00 52.45 C ATOM 30 O CYS A 3 6.238 -2.509 -3.256 1.00 31.55 O ATOM 31 CB CYS A 3 5.479 -0.758 -6.025 1.00 3.33 C ATOM 32 SG CYS A 3 5.231 0.685 -4.942 1.00 44.42 S ATOM 0 HA CYS A 3 5.001 -2.852 -6.134 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.515 -0.772 -6.363 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.856 -0.644 -6.912 1.00 3.33 H new ATOM 37 N ARG A 4 7.417 -2.946 -5.122 1.00 40.53 N ATOM 38 CA ARG A 4 8.602 -3.392 -4.400 1.00 34.14 C ATOM 39 C ARG A 4 9.447 -2.203 -3.953 1.00 32.42 C ATOM 40 O ARG A 4 9.736 -1.302 -4.741 1.00 71.00 O ATOM 41 CB ARG A 4 9.439 -4.325 -5.278 1.00 55.34 C ATOM 42 CG ARG A 4 8.613 -5.353 -6.035 1.00 2.03 C ATOM 43 CD ARG A 4 9.471 -6.153 -7.002 1.00 4.40 C ATOM 44 NE ARG A 4 9.818 -7.467 -6.467 1.00 40.22 N ATOM 45 CZ ARG A 4 8.978 -8.495 -6.439 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.747 -8.363 -6.914 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.368 -9.660 -5.936 1.00 72.40 N ATOM 0 H ARG A 4 7.506 -2.976 -6.138 1.00 40.53 H new ATOM 0 HA ARG A 4 8.273 -3.935 -3.514 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.004 -3.727 -5.993 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.165 -4.844 -4.653 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.134 -6.029 -5.327 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.817 -4.849 -6.584 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.937 -6.275 -7.945 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.383 -5.598 -7.221 1.00 4.40 H new ATOM 0 HE ARG A 4 10.758 -7.602 -6.094 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.443 -7.470 -7.302 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.104 -9.154 -6.891 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.314 -9.766 -5.570 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.721 -10.449 -5.915 1.00 72.40 H new ATOM 61 N TYR A 5 9.840 -2.207 -2.684 1.00 12.35 N ATOM 62 CA TYR A 5 10.648 -1.128 -2.131 1.00 0.42 C ATOM 63 C TYR A 5 11.993 -1.033 -2.847 1.00 21.55 C ATOM 64 O TYR A 5 12.349 -1.903 -3.642 1.00 40.25 O ATOM 65 CB TYR A 5 10.870 -1.343 -0.633 1.00 44.45 C ATOM 66 CG TYR A 5 9.940 -0.530 0.240 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.021 -1.151 1.077 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.982 0.859 0.227 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.170 -0.412 1.875 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.135 1.606 1.023 1.00 50.21 C ATOM 71 CZ TYR A 5 8.230 0.965 1.845 1.00 45.44 C ATOM 72 OH TYR A 5 7.385 1.705 2.640 1.00 23.13 O ATOM 0 H TYR A 5 9.612 -2.946 -2.019 1.00 12.35 H new ATOM 0 HA TYR A 5 10.109 -0.192 -2.280 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.739 -2.400 -0.403 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.901 -1.089 -0.387 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.971 -2.230 1.104 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.688 1.363 -0.416 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.461 -0.910 2.519 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.181 2.685 1.002 1.00 50.21 H new ATOM 0 HH TYR A 5 7.557 2.660 2.500 1.00 23.13 H new ATOM 82 N LEU A 6 12.735 0.031 -2.559 1.00 32.24 N ATOM 83 CA LEU A 6 14.041 0.242 -3.172 1.00 72.41 C ATOM 84 C LEU A 6 14.845 -1.055 -3.200 1.00 64.43 C ATOM 85 O LEU A 6 14.886 -1.793 -2.216 1.00 61.20 O ATOM 86 CB LEU A 6 14.816 1.320 -2.413 1.00 2.51 C ATOM 87 CG LEU A 6 15.920 2.031 -3.197 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.370 3.272 -3.885 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.075 2.396 -2.277 1.00 52.12 C ATOM 0 H LEU A 6 12.454 0.761 -1.904 1.00 32.24 H new ATOM 0 HA LEU A 6 13.884 0.573 -4.199 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.107 2.070 -2.062 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.262 0.864 -1.529 1.00 2.51 H new ATOM 0 HG LEU A 6 16.293 1.351 -3.963 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.169 3.766 -4.438 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.576 2.984 -4.574 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.971 3.956 -3.136 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.852 2.901 -2.851 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.717 3.059 -1.489 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.485 1.490 -1.831 1.00 52.12 H new ATOM 101 N PHE A 7 15.486 -1.323 -4.332 1.00 41.05 N ATOM 102 CA PHE A 7 16.291 -2.529 -4.488 1.00 52.12 C ATOM 103 C PHE A 7 15.440 -3.781 -4.289 1.00 40.21 C ATOM 104 O PHE A 7 15.846 -4.718 -3.603 1.00 5.32 O ATOM 105 CB PHE A 7 17.452 -2.526 -3.492 1.00 60.43 C ATOM 106 CG PHE A 7 18.579 -1.614 -3.888 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.695 -0.351 -3.332 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.522 -2.022 -4.820 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.731 0.489 -3.694 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.560 -1.187 -5.185 1.00 13.15 C ATOM 111 CZ PHE A 7 20.664 0.070 -4.623 1.00 61.30 C ATOM 0 H PHE A 7 15.464 -0.721 -5.155 1.00 41.05 H new ATOM 0 HA PHE A 7 16.691 -2.539 -5.502 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.079 -2.226 -2.513 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.835 -3.541 -3.390 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.967 -0.018 -2.607 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.444 -3.003 -5.265 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.811 1.471 -3.252 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.290 -1.517 -5.909 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.474 0.725 -4.909 1.00 61.30 H new ATOM 121 N GLY A 8 14.256 -3.787 -4.895 1.00 5.35 N ATOM 122 CA GLY A 8 13.366 -4.925 -4.772 1.00 71.54 C ATOM 123 C GLY A 8 13.664 -6.007 -5.791 1.00 51.24 C ATOM 124 O GLY A 8 12.991 -7.035 -5.830 1.00 35.43 O ATOM 0 H GLY A 8 13.898 -3.023 -5.469 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.451 -5.342 -3.769 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.335 -4.591 -4.892 1.00 71.54 H new ATOM 128 N GLY A 9 14.675 -5.773 -6.622 1.00 52.05 N ATOM 129 CA GLY A 9 15.042 -6.743 -7.637 1.00 44.25 C ATOM 130 C GLY A 9 13.999 -6.860 -8.731 1.00 50.22 C ATOM 131 O GLY A 9 13.560 -7.960 -9.066 1.00 4.32 O ATOM 0 H GLY A 9 15.247 -4.928 -6.610 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.997 -6.458 -8.079 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.185 -7.717 -7.169 1.00 44.25 H new ATOM 135 N CYS A 10 13.600 -5.722 -9.289 1.00 42.55 N ATOM 136 CA CYS A 10 12.600 -5.699 -10.349 1.00 13.14 C ATOM 137 C CYS A 10 13.249 -5.929 -11.712 1.00 3.32 C ATOM 138 O CYS A 10 14.467 -6.067 -11.818 1.00 4.52 O ATOM 139 CB CYS A 10 11.853 -4.365 -10.347 1.00 72.22 C ATOM 140 SG CYS A 10 12.843 -2.956 -10.938 1.00 32.34 S ATOM 0 H CYS A 10 13.954 -4.803 -9.024 1.00 42.55 H new ATOM 0 HA CYS A 10 11.890 -6.504 -10.162 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.964 -4.458 -10.971 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.510 -4.155 -9.334 1.00 72.22 H new ATOM 145 N LYS A 11 12.424 -5.967 -12.754 1.00 62.05 N ATOM 146 CA LYS A 11 12.915 -6.177 -14.111 1.00 32.33 C ATOM 147 C LYS A 11 12.352 -5.127 -15.062 1.00 12.44 C ATOM 148 O LYS A 11 13.043 -4.660 -15.968 1.00 12.21 O ATOM 149 CB LYS A 11 12.539 -7.577 -14.600 1.00 32.25 C ATOM 150 CG LYS A 11 12.940 -8.685 -13.641 1.00 34.31 C ATOM 151 CD LYS A 11 14.450 -8.827 -13.554 1.00 51.32 C ATOM 152 CE LYS A 11 14.868 -9.585 -12.303 1.00 2.34 C ATOM 153 NZ LYS A 11 16.318 -9.413 -12.008 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.413 -5.855 -12.684 1.00 62.05 H new ATOM 0 HA LYS A 11 14.001 -6.083 -14.096 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.462 -7.619 -14.761 1.00 32.25 H new ATOM 0 HB3 LYS A 11 13.013 -7.755 -15.566 1.00 32.25 H new ATOM 0 HG2 LYS A 11 12.536 -8.475 -12.651 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.503 -9.628 -13.970 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.819 -9.349 -14.437 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.910 -7.839 -13.552 1.00 51.32 H new ATOM 0 HE2 LYS A 11 14.281 -9.236 -11.454 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.646 -10.645 -12.430 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 16.563 -9.945 -11.148 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 16.880 -9.769 -12.807 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 16.525 -8.404 -11.862 1.00 12.24 H new ATOM 167 N THR A 12 11.093 -4.755 -14.849 1.00 33.34 N ATOM 168 CA THR A 12 10.438 -3.760 -15.687 1.00 74.44 C ATOM 169 C THR A 12 9.704 -2.726 -14.841 1.00 61.32 C ATOM 170 O THR A 12 9.453 -2.943 -13.655 1.00 33.41 O ATOM 171 CB THR A 12 9.437 -4.414 -16.659 1.00 12.12 C ATOM 172 OG1 THR A 12 8.497 -5.212 -15.931 1.00 74.21 O ATOM 173 CG2 THR A 12 10.162 -5.278 -17.681 1.00 74.35 C ATOM 0 H THR A 12 10.507 -5.129 -14.102 1.00 33.34 H new ATOM 0 HA THR A 12 11.222 -3.266 -16.262 1.00 74.44 H new ATOM 0 HB THR A 12 8.906 -3.622 -17.188 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.864 -5.623 -16.556 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.435 -5.730 -18.357 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.855 -4.661 -18.253 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.716 -6.063 -17.166 1.00 74.35 H new ATOM 181 N THR A 13 9.360 -1.599 -15.457 1.00 12.45 N ATOM 182 CA THR A 13 8.655 -0.531 -14.760 1.00 60.12 C ATOM 183 C THR A 13 7.334 -1.028 -14.186 1.00 14.34 C ATOM 184 O THR A 13 6.899 -0.580 -13.125 1.00 4.41 O ATOM 185 CB THR A 13 8.379 0.663 -15.694 1.00 4.15 C ATOM 186 OG1 THR A 13 9.568 1.005 -16.416 1.00 13.34 O ATOM 187 CG2 THR A 13 7.896 1.868 -14.902 1.00 74.33 C ATOM 0 H THR A 13 9.559 -1.403 -16.438 1.00 12.45 H new ATOM 0 HA THR A 13 9.302 -0.204 -13.946 1.00 60.12 H new ATOM 0 HB THR A 13 7.598 0.374 -16.397 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.384 1.764 -17.009 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.708 2.699 -15.582 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.976 1.613 -14.377 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.658 2.157 -14.179 1.00 74.33 H new ATOM 195 N ALA A 14 6.698 -1.956 -14.893 1.00 74.14 N ATOM 196 CA ALA A 14 5.427 -2.516 -14.452 1.00 31.12 C ATOM 197 C ALA A 14 5.580 -3.243 -13.120 1.00 2.23 C ATOM 198 O ALA A 14 4.621 -3.373 -12.360 1.00 20.44 O ATOM 199 CB ALA A 14 4.869 -3.457 -15.509 1.00 54.25 C ATOM 0 H ALA A 14 7.043 -2.336 -15.775 1.00 74.14 H new ATOM 0 HA ALA A 14 4.726 -1.694 -14.308 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.919 -3.868 -15.166 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.713 -2.909 -16.438 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.575 -4.270 -15.682 1.00 54.25 H new ATOM 205 N ASP A 15 6.790 -3.716 -12.846 1.00 51.31 N ATOM 206 CA ASP A 15 7.069 -4.430 -11.605 1.00 42.14 C ATOM 207 C ASP A 15 6.944 -3.500 -10.403 1.00 72.54 C ATOM 208 O ASP A 15 6.623 -3.937 -9.297 1.00 75.32 O ATOM 209 CB ASP A 15 8.470 -5.043 -11.649 1.00 54.21 C ATOM 210 CG ASP A 15 8.621 -6.063 -12.760 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.732 -6.612 -12.914 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.629 -6.310 -13.478 1.00 3.21 O1- ATOM 0 H ASP A 15 7.594 -3.618 -13.466 1.00 51.31 H new ATOM 0 HA ASP A 15 6.335 -5.229 -11.501 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.206 -4.251 -11.785 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.686 -5.518 -10.692 1.00 54.21 H new ATOM 217 N CYS A 16 7.201 -2.215 -10.625 1.00 35.42 N ATOM 218 CA CYS A 16 7.120 -1.222 -9.561 1.00 2.32 C ATOM 219 C CYS A 16 5.960 -0.261 -9.802 1.00 74.44 C ATOM 220 O CYS A 16 5.315 -0.298 -10.850 1.00 24.54 O ATOM 221 CB CYS A 16 8.432 -0.441 -9.462 1.00 62.30 C ATOM 222 SG CYS A 16 9.924 -1.465 -9.670 1.00 35.11 S ATOM 0 H CYS A 16 7.468 -1.837 -11.534 1.00 35.42 H new ATOM 0 HA CYS A 16 6.946 -1.746 -8.621 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.434 0.343 -10.219 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.476 0.053 -8.492 1.00 62.30 H new ATOM 227 N CYS A 17 5.698 0.599 -8.823 1.00 13.54 N ATOM 228 CA CYS A 17 4.616 1.570 -8.926 1.00 70.01 C ATOM 229 C CYS A 17 5.127 2.898 -9.479 1.00 72.34 C ATOM 230 O CYS A 17 6.332 3.088 -9.652 1.00 23.21 O ATOM 231 CB CYS A 17 3.968 1.791 -7.558 1.00 42.31 C ATOM 232 SG CYS A 17 5.132 2.320 -6.260 1.00 12.11 S ATOM 0 H CYS A 17 6.221 0.643 -7.949 1.00 13.54 H new ATOM 0 HA CYS A 17 3.870 1.173 -9.614 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.184 2.542 -7.656 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.485 0.866 -7.243 1.00 42.31 H new ATOM 237 N LYS A 18 4.204 3.813 -9.753 1.00 24.14 N ATOM 238 CA LYS A 18 4.560 5.123 -10.284 1.00 34.03 C ATOM 239 C LYS A 18 5.633 5.785 -9.426 1.00 73.31 C ATOM 240 O LYS A 18 6.584 6.370 -9.946 1.00 12.41 O ATOM 241 CB LYS A 18 3.322 6.021 -10.354 1.00 30.01 C ATOM 242 CG LYS A 18 2.589 6.148 -9.030 1.00 32.43 C ATOM 243 CD LYS A 18 1.182 6.692 -9.222 1.00 21.22 C ATOM 244 CE LYS A 18 0.563 7.116 -7.900 1.00 4.12 C ATOM 245 NZ LYS A 18 0.342 5.955 -6.993 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.203 3.671 -9.616 1.00 24.14 H new ATOM 0 HA LYS A 18 4.958 4.984 -11.289 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.622 7.013 -10.691 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.637 5.624 -11.103 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.540 5.173 -8.545 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.148 6.807 -8.365 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.210 7.544 -9.902 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.557 5.931 -9.690 1.00 21.22 H new ATOM 0 HE2 LYS A 18 1.213 7.841 -7.410 1.00 4.12 H new ATOM 0 HE3 LYS A 18 -0.387 7.616 -8.088 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.634 5.975 -6.635 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 0.501 5.070 -7.516 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 1.005 6.008 -6.193 1.00 52.51 H new ATOM 259 N HIS A 19 5.476 5.687 -8.110 1.00 24.55 N ATOM 260 CA HIS A 19 6.433 6.275 -7.179 1.00 30.43 C ATOM 261 C HIS A 19 7.853 5.812 -7.495 1.00 24.03 C ATOM 262 O HIS A 19 8.818 6.546 -7.282 1.00 24.22 O ATOM 263 CB HIS A 19 6.071 5.906 -5.740 1.00 23.21 C ATOM 264 CG HIS A 19 4.684 6.311 -5.349 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.027 5.784 -4.258 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.830 7.199 -5.909 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.826 6.328 -4.165 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.682 7.191 -5.155 1.00 51.34 N ATOM 0 H HIS A 19 4.695 5.206 -7.664 1.00 24.55 H new ATOM 0 HA HIS A 19 6.390 7.359 -7.289 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.176 4.829 -5.613 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.783 6.378 -5.063 1.00 23.21 H new ATOM 0 HD2 HIS A 19 4.016 7.802 -6.786 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.088 6.105 -3.409 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.853 7.759 -5.331 1.00 51.34 H new ATOM 276 N LEU A 20 7.971 4.590 -8.003 1.00 31.24 N ATOM 277 CA LEU A 20 9.272 4.027 -8.347 1.00 22.12 C ATOM 278 C LEU A 20 9.463 3.984 -9.860 1.00 64.53 C ATOM 279 O LEU A 20 8.521 4.196 -10.622 1.00 3.21 O ATOM 280 CB LEU A 20 9.413 2.621 -7.763 1.00 62.02 C ATOM 281 CG LEU A 20 9.072 2.473 -6.280 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.429 1.122 -6.012 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.320 2.650 -5.427 1.00 14.21 C ATOM 0 H LEU A 20 7.182 3.970 -8.186 1.00 31.24 H new ATOM 0 HA LEU A 20 10.043 4.669 -7.920 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.772 1.947 -8.332 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.440 2.288 -7.914 1.00 62.02 H new ATOM 0 HG LEU A 20 8.358 3.251 -6.011 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.193 1.035 -4.951 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.513 1.033 -6.596 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.119 0.328 -6.297 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.059 2.542 -4.374 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.056 1.894 -5.698 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.739 3.642 -5.597 1.00 14.21 H new ATOM 295 N GLY A 21 10.691 3.706 -10.289 1.00 44.12 N ATOM 296 CA GLY A 21 10.983 3.637 -11.709 1.00 63.11 C ATOM 297 C GLY A 21 11.993 2.556 -12.041 1.00 44.30 C ATOM 298 O GLY A 21 13.195 2.816 -12.100 1.00 41.21 O ATOM 0 H GLY A 21 11.488 3.527 -9.678 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.060 3.449 -12.258 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.363 4.601 -12.046 1.00 63.11 H new ATOM 302 N CYS A 22 11.504 1.340 -12.258 1.00 14.24 N ATOM 303 CA CYS A 22 12.371 0.214 -12.584 1.00 43.20 C ATOM 304 C CYS A 22 13.326 0.574 -13.719 1.00 1.04 C ATOM 305 O CYS A 22 12.897 0.860 -14.837 1.00 35.31 O ATOM 306 CB CYS A 22 11.533 -1.006 -12.975 1.00 21.13 C ATOM 307 SG CYS A 22 12.422 -2.590 -12.846 1.00 22.12 S ATOM 0 H CYS A 22 10.511 1.109 -12.214 1.00 14.24 H new ATOM 0 HA CYS A 22 12.960 -0.027 -11.699 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.649 -1.045 -12.339 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.183 -0.880 -14.000 1.00 21.13 H new ATOM 312 N ARG A 23 14.621 0.556 -13.422 1.00 62.52 N ATOM 313 CA ARG A 23 15.636 0.881 -14.417 1.00 60.32 C ATOM 314 C ARG A 23 16.057 -0.364 -15.192 1.00 33.44 C ATOM 315 O ARG A 23 16.109 -1.464 -14.641 1.00 1.02 O ATOM 316 CB ARG A 23 16.857 1.511 -13.743 1.00 32.15 C ATOM 317 CG ARG A 23 16.690 2.991 -13.441 1.00 4.34 C ATOM 318 CD ARG A 23 17.992 3.611 -12.957 1.00 32.31 C ATOM 319 NE ARG A 23 18.815 4.088 -14.066 1.00 33.20 N ATOM 320 CZ ARG A 23 19.777 4.994 -13.929 1.00 51.15 C ATOM 321 NH1 ARG A 23 20.035 5.518 -12.738 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.484 5.378 -14.985 1.00 61.52 N ATOM 0 H ARG A 23 14.992 0.320 -12.502 1.00 62.52 H new ATOM 0 HA ARG A 23 15.205 1.596 -15.118 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.063 0.980 -12.813 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.727 1.376 -14.386 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.349 3.510 -14.337 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.918 3.124 -12.683 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.771 4.441 -12.286 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.552 2.875 -12.380 1.00 32.31 H new ATOM 0 HE ARG A 23 18.642 3.705 -14.995 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.494 5.226 -11.924 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.774 6.213 -12.636 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.289 4.977 -15.903 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.222 6.074 -14.879 1.00 61.52 H new ATOM 336 N THR A 24 16.355 -0.184 -16.475 1.00 72.10 N ATOM 337 CA THR A 24 16.769 -1.291 -17.327 1.00 2.31 C ATOM 338 C THR A 24 18.257 -1.583 -17.166 1.00 22.43 C ATOM 339 O THR A 24 18.721 -2.680 -17.477 1.00 74.32 O ATOM 340 CB THR A 24 16.471 -1.001 -18.810 1.00 23.21 C ATOM 341 OG1 THR A 24 16.634 -2.195 -19.585 1.00 73.23 O ATOM 342 CG2 THR A 24 17.391 0.086 -19.344 1.00 15.22 C ATOM 0 H THR A 24 16.317 0.719 -16.947 1.00 72.10 H new ATOM 0 HA THR A 24 16.195 -2.163 -17.013 1.00 2.31 H new ATOM 0 HB THR A 24 15.441 -0.654 -18.890 1.00 23.21 H new ATOM 0 HG1 THR A 24 16.441 -2.003 -20.526 1.00 73.23 H new ATOM 0 HG21 THR A 24 17.162 0.274 -20.393 1.00 15.22 H new ATOM 0 HG22 THR A 24 17.243 1.001 -18.771 1.00 15.22 H new ATOM 0 HG23 THR A 24 18.428 -0.237 -19.251 1.00 15.22 H new ATOM 350 N ASP A 25 18.999 -0.594 -16.680 1.00 33.45 N ATOM 351 CA ASP A 25 20.435 -0.746 -16.477 1.00 42.45 C ATOM 352 C ASP A 25 20.738 -1.200 -15.052 1.00 55.24 C ATOM 353 O ASP A 25 21.671 -1.970 -14.820 1.00 14.42 O ATOM 354 CB ASP A 25 21.154 0.573 -16.768 1.00 32.54 C ATOM 355 CG ASP A 25 21.496 0.734 -18.237 1.00 51.25 C ATOM 356 OD1 ASP A 25 21.043 -0.103 -19.046 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.214 1.696 -18.577 1.00 51.32 O1- ATOM 0 H ASP A 25 18.630 0.321 -16.420 1.00 33.45 H new ATOM 0 HA ASP A 25 20.796 -1.509 -17.167 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.524 1.404 -16.451 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.069 0.623 -16.177 1.00 32.54 H new ATOM 362 N LEU A 26 19.944 -0.719 -14.102 1.00 23.44 N ATOM 363 CA LEU A 26 20.127 -1.075 -12.700 1.00 4.31 C ATOM 364 C LEU A 26 19.231 -2.249 -12.315 1.00 43.31 C ATOM 365 O LEU A 26 19.607 -3.085 -11.492 1.00 43.41 O ATOM 366 CB LEU A 26 19.822 0.127 -11.804 1.00 25.33 C ATOM 367 CG LEU A 26 20.865 1.246 -11.806 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.246 0.689 -11.496 1.00 21.23 C ATOM 369 CD2 LEU A 26 20.868 1.970 -13.144 1.00 12.42 C ATOM 0 H LEU A 26 19.167 -0.081 -14.277 1.00 23.44 H new ATOM 0 HA LEU A 26 21.166 -1.372 -12.559 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.865 0.549 -12.109 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.702 -0.229 -10.781 1.00 25.33 H new ATOM 0 HG LEU A 26 20.602 1.963 -11.028 1.00 71.04 H new ATOM 0 HD11 LEU A 26 22.975 1.499 -11.502 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.236 0.217 -10.514 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.518 -0.049 -12.250 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.616 2.763 -13.127 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.106 1.264 -13.939 1.00 12.42 H new ATOM 0 HD23 LEU A 26 19.884 2.403 -13.326 1.00 12.42 H new ATOM 381 N TYR A 27 18.049 -2.307 -12.915 1.00 73.34 N ATOM 382 CA TYR A 27 17.101 -3.378 -12.635 1.00 72.31 C ATOM 383 C TYR A 27 16.661 -3.349 -11.176 1.00 54.13 C ATOM 384 O TYR A 27 16.791 -4.339 -10.456 1.00 15.25 O ATOM 385 CB TYR A 27 17.723 -4.736 -12.965 1.00 1.11 C ATOM 386 CG TYR A 27 17.377 -5.240 -14.349 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.296 -4.369 -15.428 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.132 -6.589 -14.576 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.980 -4.825 -16.693 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.817 -7.055 -15.838 1.00 42.54 C ATOM 391 CZ TYR A 27 16.742 -6.168 -16.893 1.00 63.21 C ATOM 392 OH TYR A 27 16.428 -6.627 -18.152 1.00 60.14 O ATOM 0 H TYR A 27 17.724 -1.624 -13.599 1.00 73.34 H new ATOM 0 HA TYR A 27 16.223 -3.225 -13.263 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.807 -4.661 -12.875 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.391 -5.467 -12.228 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.483 -3.316 -15.275 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.189 -7.285 -13.752 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.920 -4.134 -17.520 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.631 -8.107 -15.998 1.00 42.54 H new ATOM 0 HH TYR A 27 16.291 -7.597 -18.122 1.00 60.14 H new ATOM 402 N TYR A 28 16.139 -2.206 -10.745 1.00 44.13 N ATOM 403 CA TYR A 28 15.681 -2.045 -9.370 1.00 64.20 C ATOM 404 C TYR A 28 14.729 -0.858 -9.248 1.00 63.44 C ATOM 405 O TYR A 28 14.878 0.148 -9.943 1.00 14.52 O ATOM 406 CB TYR A 28 16.874 -1.853 -8.432 1.00 20.12 C ATOM 407 CG TYR A 28 17.293 -0.410 -8.271 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.677 0.349 -9.370 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.305 0.196 -7.021 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.062 1.668 -9.228 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.686 1.515 -6.869 1.00 35.23 C ATOM 412 CZ TYR A 28 18.064 2.247 -7.976 1.00 55.23 C ATOM 413 OH TYR A 28 18.445 3.561 -7.830 1.00 44.20 O ATOM 0 H TYR A 28 16.022 -1.377 -11.328 1.00 44.13 H new ATOM 0 HA TYR A 28 15.144 -2.950 -9.085 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.624 -2.261 -7.453 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.719 -2.428 -8.811 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.674 -0.100 -10.352 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.011 -0.374 -6.152 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.360 2.243 -10.092 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.688 1.971 -5.890 1.00 35.23 H new ATOM 0 HH TYR A 28 18.389 3.815 -6.885 1.00 44.20 H new ATOM 423 N CYS A 29 13.748 -0.984 -8.359 1.00 4.53 N ATOM 424 CA CYS A 29 12.771 0.076 -8.144 1.00 34.50 C ATOM 425 C CYS A 29 13.426 1.301 -7.512 1.00 63.11 C ATOM 426 O CYS A 29 13.917 1.243 -6.385 1.00 31.01 O ATOM 427 CB CYS A 29 11.634 -0.424 -7.253 1.00 62.03 C ATOM 428 SG CYS A 29 10.747 -1.871 -7.919 1.00 2.52 S ATOM 0 H CYS A 29 13.609 -1.810 -7.777 1.00 4.53 H new ATOM 0 HA CYS A 29 12.365 0.363 -9.114 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.039 -0.679 -6.274 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.922 0.387 -7.102 1.00 62.03 H new ATOM 433 N ALA A 30 13.431 2.408 -8.247 1.00 72.35 N ATOM 434 CA ALA A 30 14.022 3.647 -7.758 1.00 12.11 C ATOM 435 C ALA A 30 12.955 4.587 -7.208 1.00 32.10 C ATOM 436 O ALA A 30 12.247 5.249 -7.968 1.00 51.21 O ATOM 437 CB ALA A 30 14.809 4.330 -8.868 1.00 11.34 C ATOM 0 H ALA A 30 13.032 2.472 -9.184 1.00 72.35 H new ATOM 0 HA ALA A 30 14.703 3.398 -6.944 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.245 5.254 -8.489 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.604 3.668 -9.211 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.142 4.558 -9.700 1.00 11.34 H new ATOM 443 N TRP A 31 12.843 4.638 -5.886 1.00 42.21 N ATOM 444 CA TRP A 31 11.860 5.497 -5.235 1.00 13.52 C ATOM 445 C TRP A 31 12.174 6.968 -5.483 1.00 54.02 C ATOM 446 O TRP A 31 13.146 7.504 -4.951 1.00 54.21 O ATOM 447 CB TRP A 31 11.824 5.217 -3.732 1.00 3.31 C ATOM 448 CG TRP A 31 10.766 5.994 -3.008 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.788 7.326 -2.710 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.533 5.485 -2.489 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.642 7.677 -2.038 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.855 6.565 -1.890 1.00 15.00 C ATOM 453 CE3 TRP A 31 8.933 4.222 -2.475 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.611 6.418 -1.284 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.698 4.079 -1.871 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.047 5.172 -1.284 1.00 42.20 C ATOM 0 H TRP A 31 13.420 4.095 -5.244 1.00 42.21 H new ATOM 0 HA TRP A 31 10.882 5.277 -5.662 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.656 4.152 -3.572 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.797 5.454 -3.302 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.589 8.004 -2.965 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.414 8.613 -1.704 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.425 3.374 -2.928 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.108 7.259 -0.829 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.226 3.108 -1.851 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.081 5.028 -0.823 1.00 42.20 H new ATOM 467 N ASP A 32 11.344 7.617 -6.293 1.00 74.03 N ATOM 468 CA ASP A 32 11.532 9.028 -6.610 1.00 75.23 C ATOM 469 C ASP A 32 10.189 9.729 -6.790 1.00 71.44 C ATOM 470 O ASP A 32 9.901 10.720 -6.122 1.00 22.11 O ATOM 471 CB ASP A 32 12.375 9.179 -7.878 1.00 3.31 C ATOM 472 CG ASP A 32 12.916 10.586 -8.049 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.591 11.451 -7.210 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.663 10.820 -9.021 1.00 24.24 O1- ATOM 0 H ASP A 32 10.535 7.188 -6.742 1.00 74.03 H new ATOM 0 HA ASP A 32 12.056 9.496 -5.776 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.206 8.475 -7.844 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.770 8.917 -8.746 1.00 3.31 H new ATOM 479 N GLY A 33 9.371 9.205 -7.697 1.00 33.45 N ATOM 480 CA GLY A 33 8.069 9.793 -7.949 1.00 61.24 C ATOM 481 C GLY A 33 8.067 10.699 -9.165 1.00 25.24 C ATOM 482 O GLY A 33 7.021 10.939 -9.769 1.00 71.11 O ATOM 0 H GLY A 33 9.587 8.384 -8.262 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.336 8.999 -8.091 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.756 10.363 -7.074 1.00 61.24 H new ATOM 486 N THR A 34 9.242 11.207 -9.525 1.00 63.52 N ATOM 487 CA THR A 34 9.372 12.093 -10.674 1.00 13.13 C ATOM 488 C THR A 34 10.521 11.659 -11.576 1.00 62.52 C ATOM 489 O THR A 34 11.629 11.399 -11.105 1.00 61.05 O ATOM 490 CB THR A 34 9.602 13.552 -10.234 1.00 40.20 C ATOM 491 OG1 THR A 34 10.640 13.609 -9.249 1.00 44.04 O ATOM 492 CG2 THR A 34 8.326 14.154 -9.669 1.00 75.33 C ATOM 0 H THR A 34 10.117 11.019 -9.036 1.00 63.52 H new ATOM 0 HA THR A 34 8.436 12.031 -11.229 1.00 13.13 H new ATOM 0 HB THR A 34 9.900 14.129 -11.109 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.386 13.038 -9.527 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.513 15.184 -9.365 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.547 14.136 -10.431 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.002 13.574 -8.805 1.00 75.33 H new ATOM 500 N PHE A 35 10.252 11.583 -12.875 1.00 24.34 N ATOM 501 CA PHE A 35 11.264 11.180 -13.844 1.00 43.45 C ATOM 502 C PHE A 35 11.205 12.058 -15.090 1.00 21.20 C ATOM 503 O PHE A 35 10.241 12.005 -15.853 1.00 3.31 O ATOM 504 CB PHE A 35 11.074 9.712 -14.231 1.00 21.53 C ATOM 505 CG PHE A 35 11.222 8.763 -13.076 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.353 8.795 -12.277 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.230 7.840 -12.790 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.491 7.924 -11.213 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.362 6.966 -11.728 1.00 53.12 C ATOM 510 CZ PHE A 35 11.495 7.007 -10.938 1.00 30.32 C ATOM 0 H PHE A 35 9.341 11.795 -13.281 1.00 24.34 H new ATOM 0 HA PHE A 35 12.243 11.303 -13.381 1.00 43.45 H new ATOM 0 HB2 PHE A 35 10.084 9.586 -14.670 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.800 9.451 -15.001 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.136 9.509 -12.488 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.343 7.803 -13.404 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.377 7.960 -10.597 1.00 11.21 H new ATOM 0 HE2 PHE A 35 9.580 6.252 -11.516 1.00 53.12 H new ATOM 0 HZ PHE A 35 11.602 6.324 -10.108 1.00 30.32 H new