USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 SER N :NH3+ -139:sc=-0.00168 (180deg=-1.37!) USER MOD Single : A 1 SER OG : rot 32:sc= 0.29 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 155:sc= 0 (180deg=-0.795) USER MOD Single : A 4 LYS NZ :NH3+ -122:sc= 0.155 (180deg=-1.47!) USER MOD Single : A 6 SER OG : rot -93:sc= 0.298 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.92! X(o=-1.9!,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.293 4.004 -0.486 1.00 0.00 N ATOM 2 CA SER A 1 0.673 4.779 0.708 1.00 0.00 C ATOM 3 C SER A 1 -0.585 5.349 1.392 1.00 0.00 C ATOM 4 O SER A 1 -1.407 5.993 0.731 1.00 0.00 O ATOM 5 CB SER A 1 1.630 5.906 0.302 1.00 0.00 C ATOM 6 OG SER A 1 1.011 6.808 -0.609 1.00 0.00 O ATOM 0 H1 SER A 1 0.871 3.141 -0.538 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.712 3.744 -0.426 1.00 0.00 H new ATOM 0 H3 SER A 1 0.452 4.579 -1.338 1.00 0.00 H new ATOM 0 HA SER A 1 1.180 4.127 1.419 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.954 6.448 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.523 5.480 -0.155 1.00 0.00 H new ATOM 0 HG SER A 1 0.053 6.865 -0.412 1.00 0.00 H new ATOM 13 N SER A 2 -0.708 5.140 2.733 1.00 0.00 N ATOM 14 CA SER A 2 -1.810 5.651 3.621 1.00 0.00 C ATOM 15 C SER A 2 -3.216 5.117 3.222 1.00 0.00 C ATOM 16 O SER A 2 -3.539 5.123 2.030 1.00 0.00 O ATOM 17 CB SER A 2 -1.830 7.190 3.800 1.00 0.00 C ATOM 18 OG SER A 2 -2.746 7.557 4.823 1.00 0.00 O ATOM 0 H SER A 2 -0.021 4.592 3.251 1.00 0.00 H new ATOM 0 HA SER A 2 -1.564 5.236 4.598 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.831 7.546 4.052 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.112 7.668 2.862 1.00 0.00 H new ATOM 0 HG SER A 2 -2.747 8.531 4.927 1.00 0.00 H new ATOM 24 N MET A 3 -4.010 4.666 4.221 1.00 0.00 N ATOM 25 CA MET A 3 -5.288 3.931 4.009 1.00 0.00 C ATOM 26 C MET A 3 -6.467 4.723 3.325 1.00 0.00 C ATOM 27 O MET A 3 -6.528 5.930 3.559 1.00 0.00 O ATOM 28 CB MET A 3 -5.754 3.251 5.333 1.00 0.00 C ATOM 29 CG MET A 3 -6.259 4.077 6.549 1.00 0.00 C ATOM 30 SD MET A 3 -7.533 3.141 7.428 1.00 0.00 S ATOM 31 CE MET A 3 -9.057 3.683 6.620 1.00 0.00 C ATOM 0 H MET A 3 -3.784 4.801 5.206 1.00 0.00 H new ATOM 0 HA MET A 3 -5.035 3.180 3.261 1.00 0.00 H new ATOM 0 HB2 MET A 3 -6.555 2.561 5.067 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.918 2.648 5.688 1.00 0.00 H new ATOM 0 HG2 MET A 3 -5.429 4.301 7.220 1.00 0.00 H new ATOM 0 HG3 MET A 3 -6.662 5.032 6.211 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.820 2.912 6.728 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.406 4.606 7.083 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.865 3.858 5.561 1.00 0.00 H new ATOM 41 N LYS A 4 -7.495 4.215 2.590 1.00 0.00 N ATOM 42 CA LYS A 4 -7.590 2.878 1.932 1.00 0.00 C ATOM 43 C LYS A 4 -7.345 3.154 0.429 1.00 0.00 C ATOM 44 O LYS A 4 -8.239 3.613 -0.295 1.00 0.00 O ATOM 45 CB LYS A 4 -8.956 2.178 2.223 1.00 0.00 C ATOM 46 CG LYS A 4 -9.072 1.369 3.549 1.00 0.00 C ATOM 47 CD LYS A 4 -8.570 -0.106 3.563 1.00 0.00 C ATOM 48 CE LYS A 4 -7.058 -0.407 3.690 1.00 0.00 C ATOM 49 NZ LYS A 4 -6.513 -0.148 5.038 1.00 0.00 N ATOM 0 H LYS A 4 -8.338 4.766 2.430 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.855 2.173 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.734 2.942 2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.173 1.503 1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.525 1.913 4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.121 1.366 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.072 -0.611 4.388 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.918 -0.576 2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.881 -1.451 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.514 0.198 2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.740 0.545 4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.265 0.228 5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.150 -1.035 5.442 1.00 0.00 H new ATOM 63 N LEU A 5 -6.099 2.877 0.004 1.00 0.00 N ATOM 64 CA LEU A 5 -5.647 2.967 -1.415 1.00 0.00 C ATOM 65 C LEU A 5 -4.723 1.733 -1.633 1.00 0.00 C ATOM 66 O LEU A 5 -5.182 0.771 -2.257 1.00 0.00 O ATOM 67 CB LEU A 5 -5.020 4.357 -1.811 1.00 0.00 C ATOM 68 CG LEU A 5 -5.787 5.699 -1.554 1.00 0.00 C ATOM 69 CD1 LEU A 5 -4.850 6.931 -1.599 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.005 5.936 -2.487 1.00 0.00 C ATOM 0 H LEU A 5 -5.359 2.579 0.639 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.492 2.931 -2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.064 4.433 -1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.802 4.315 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.181 5.582 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.429 7.836 -1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.081 6.831 -0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.380 6.995 -2.580 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.475 6.888 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.670 5.957 -3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.727 5.130 -2.355 1.00 0.00 H new ATOM 82 N SER A 6 -3.495 1.730 -1.052 1.00 0.00 N ATOM 83 CA SER A 6 -2.792 0.506 -0.631 1.00 0.00 C ATOM 84 C SER A 6 -3.120 0.265 0.892 1.00 0.00 C ATOM 85 O SER A 6 -2.848 1.188 1.664 1.00 0.00 O ATOM 86 CB SER A 6 -1.290 0.709 -0.862 1.00 0.00 C ATOM 87 OG SER A 6 -1.010 0.845 -2.250 1.00 0.00 O ATOM 0 H SER A 6 -2.969 2.584 -0.865 1.00 0.00 H new ATOM 0 HA SER A 6 -3.109 -0.367 -1.201 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.952 1.597 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.737 -0.137 -0.455 1.00 0.00 H new ATOM 0 HG SER A 6 -0.792 -0.033 -2.627 1.00 0.00 H new ATOM 93 N PHE A 7 -3.680 -0.841 1.482 1.00 0.00 N ATOM 94 CA PHE A 7 -4.128 -2.094 0.798 1.00 0.00 C ATOM 95 C PHE A 7 -5.427 -2.642 1.463 1.00 0.00 C ATOM 96 O PHE A 7 -6.517 -2.365 0.953 1.00 0.00 O ATOM 97 CB PHE A 7 -2.973 -3.126 0.640 1.00 0.00 C ATOM 98 CG PHE A 7 -1.674 -2.773 -0.098 1.00 0.00 C ATOM 99 CD1 PHE A 7 -1.658 -2.660 -1.482 1.00 0.00 C ATOM 100 CD2 PHE A 7 -0.483 -2.677 0.610 1.00 0.00 C ATOM 101 CE1 PHE A 7 -0.469 -2.428 -2.145 1.00 0.00 C ATOM 102 CE2 PHE A 7 0.704 -2.454 -0.060 1.00 0.00 C ATOM 103 CZ PHE A 7 0.711 -2.326 -1.435 1.00 0.00 C ATOM 0 H PHE A 7 -3.836 -0.881 2.489 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.402 -1.861 -0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.690 -3.441 1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.394 -3.998 0.139 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.577 -2.754 -2.041 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.485 -2.777 1.685 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.462 -2.326 -3.220 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.629 -2.380 0.493 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.640 -2.146 -1.955 1.00 0.00 H new ATOM 113 N ARG A 8 -5.301 -3.434 2.556 1.00 0.00 N ATOM 114 CA ARG A 8 -6.369 -4.283 3.180 1.00 0.00 C ATOM 115 C ARG A 8 -6.215 -4.440 4.756 1.00 0.00 C ATOM 116 O ARG A 8 -6.878 -5.276 5.373 1.00 0.00 O ATOM 117 CB ARG A 8 -6.481 -5.665 2.450 1.00 0.00 C ATOM 118 CG ARG A 8 -5.322 -6.713 2.477 1.00 0.00 C ATOM 119 CD ARG A 8 -4.098 -6.478 1.574 1.00 0.00 C ATOM 120 NE ARG A 8 -4.296 -6.504 0.094 1.00 0.00 N ATOM 121 CZ ARG A 8 -4.402 -7.605 -0.698 1.00 0.00 C ATOM 122 NH1 ARG A 8 -4.470 -8.875 -0.274 1.00 0.00 N ATOM 123 NH2 ARG A 8 -4.452 -7.404 -2.002 1.00 0.00 N ATOM 0 H ARG A 8 -4.415 -3.508 3.056 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.311 -3.753 3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.364 -6.162 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.686 -5.451 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.966 -6.787 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.746 -7.683 2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.673 -5.509 1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.351 -7.232 1.823 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.358 -5.599 -0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.443 -9.081 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.548 -9.635 -0.950 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.411 -6.455 -2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.531 -8.198 -2.638 1.00 0.00 H new ATOM 137 N ALA A 9 -5.391 -3.651 5.473 1.00 0.00 N ATOM 138 CA ALA A 9 -3.942 -3.956 5.575 1.00 0.00 C ATOM 139 C ALA A 9 -3.542 -5.038 6.624 1.00 0.00 C ATOM 140 O ALA A 9 -4.369 -5.774 7.163 1.00 0.00 O ATOM 141 CB ALA A 9 -3.262 -2.571 5.650 1.00 0.00 C ATOM 0 H ALA A 9 -5.689 -2.817 5.980 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.570 -4.499 4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.182 -2.699 5.728 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.496 -2.002 4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.627 -2.033 6.525 1.00 0.00 H new ATOM 147 N ARG A 10 -2.217 -5.295 6.681 1.00 0.00 N ATOM 148 CA ARG A 10 -1.578 -6.526 6.124 1.00 0.00 C ATOM 149 C ARG A 10 -0.059 -6.568 6.538 1.00 0.00 C ATOM 150 O ARG A 10 0.416 -7.617 6.983 1.00 0.00 O ATOM 151 CB ARG A 10 -1.804 -6.701 4.564 1.00 0.00 C ATOM 152 CG ARG A 10 -1.220 -5.648 3.539 1.00 0.00 C ATOM 153 CD ARG A 10 -0.487 -6.185 2.293 1.00 0.00 C ATOM 154 NE ARG A 10 0.831 -6.729 2.703 1.00 0.00 N ATOM 155 CZ ARG A 10 1.780 -7.271 1.894 1.00 0.00 C ATOM 156 NH1 ARG A 10 1.727 -7.336 0.556 1.00 0.00 N ATOM 157 NH2 ARG A 10 2.852 -7.778 2.473 1.00 0.00 N ATOM 0 H ARG A 10 -1.550 -4.657 7.115 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.075 -7.391 6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.399 -7.675 4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.881 -6.746 4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.044 -5.021 3.198 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.530 -5.001 4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.082 -6.962 1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.354 -5.387 1.562 1.00 0.00 H new ATOM 0 HE ARG A 10 1.049 -6.692 3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.921 -6.957 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.493 -7.764 0.035 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.943 -7.753 3.489 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.589 -8.195 1.905 1.00 0.00 H new ATOM 171 N ALA A 11 0.671 -5.436 6.321 1.00 0.00 N ATOM 172 CA ALA A 11 2.128 -5.278 6.478 1.00 0.00 C ATOM 173 C ALA A 11 2.280 -3.787 6.846 1.00 0.00 C ATOM 174 O ALA A 11 1.983 -2.895 6.038 1.00 0.00 O ATOM 175 CB ALA A 11 2.875 -5.601 5.177 1.00 0.00 C ATOM 0 H ALA A 11 0.226 -4.570 6.016 1.00 0.00 H new ATOM 0 HA ALA A 11 2.548 -5.953 7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.946 -5.473 5.331 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.670 -6.631 4.886 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.539 -4.928 4.388 1.00 0.00 H new ATOM 181 N TYR A 12 2.631 -3.520 8.125 1.00 0.00 N ATOM 182 CA TYR A 12 2.540 -2.188 8.802 1.00 0.00 C ATOM 183 C TYR A 12 1.155 -1.442 8.612 1.00 0.00 C ATOM 184 O TYR A 12 1.023 -0.752 7.601 1.00 0.00 O ATOM 185 CB TYR A 12 3.810 -1.324 8.581 1.00 0.00 C ATOM 186 CG TYR A 12 3.970 -0.645 7.204 1.00 0.00 C ATOM 187 CD1 TYR A 12 4.497 -1.334 6.117 1.00 0.00 C ATOM 188 CD2 TYR A 12 3.561 0.673 7.035 1.00 0.00 C ATOM 189 CE1 TYR A 12 4.606 -0.713 4.888 1.00 0.00 C ATOM 190 CE2 TYR A 12 3.689 1.291 5.808 1.00 0.00 C ATOM 191 CZ TYR A 12 4.231 0.607 4.742 1.00 0.00 C ATOM 192 OH TYR A 12 4.328 1.214 3.518 1.00 0.00 O ATOM 0 H TYR A 12 2.999 -4.244 8.742 1.00 0.00 H new ATOM 0 HA TYR A 12 2.532 -2.394 9.872 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.827 -0.547 9.345 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.682 -1.956 8.750 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.822 -2.357 6.234 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.141 1.216 7.869 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.986 -1.262 4.039 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.364 2.313 5.683 1.00 0.00 H new ATOM 0 HH TYR A 12 4.023 2.143 3.588 1.00 0.00 H new ATOM 202 N GLY A 13 0.065 -1.470 9.419 1.00 0.00 N ATOM 203 CA GLY A 13 -0.201 -2.411 10.542 1.00 0.00 C ATOM 204 C GLY A 13 -0.892 -3.674 10.008 1.00 0.00 C ATOM 205 O GLY A 13 -1.549 -3.642 8.959 1.00 0.00 O ATOM 0 H GLY A 13 -0.695 -0.801 9.299 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.734 -2.677 11.035 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.830 -1.930 11.291 1.00 0.00 H new ATOM 209 N PHE A 14 -0.737 -4.784 10.749 1.00 0.00 N ATOM 210 CA PHE A 14 -1.061 -6.165 10.238 1.00 0.00 C ATOM 211 C PHE A 14 -2.579 -6.525 10.430 1.00 0.00 C ATOM 212 O PHE A 14 -2.961 -7.513 11.072 1.00 0.00 O ATOM 213 CB PHE A 14 -0.072 -7.208 10.861 1.00 0.00 C ATOM 214 CG PHE A 14 1.427 -6.853 10.939 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.890 -6.181 12.066 1.00 0.00 C ATOM 216 CD2 PHE A 14 2.238 -6.943 9.818 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.091 -5.521 12.034 1.00 0.00 C ATOM 218 CE2 PHE A 14 3.446 -6.285 9.796 1.00 0.00 C ATOM 219 CZ PHE A 14 3.850 -5.544 10.887 1.00 0.00 C ATOM 0 H PHE A 14 -0.390 -4.772 11.708 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.911 -6.192 9.159 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.414 -7.424 11.873 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.163 -8.132 10.290 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.300 -6.179 12.971 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.923 -7.527 8.966 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.440 -4.986 12.905 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.079 -6.349 8.923 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.769 -4.978 10.840 1.00 0.00 H new ATOM 229 N ARG A 15 -3.455 -5.612 9.938 1.00 0.00 N ATOM 230 CA ARG A 15 -4.797 -5.280 10.536 1.00 0.00 C ATOM 231 C ARG A 15 -5.451 -4.132 9.684 1.00 0.00 C ATOM 232 O ARG A 15 -6.478 -4.426 9.061 1.00 0.00 O ATOM 233 CB ARG A 15 -4.932 -5.055 12.106 1.00 0.00 C ATOM 234 CG ARG A 15 -3.750 -4.498 12.959 1.00 0.00 C ATOM 235 CD ARG A 15 -3.422 -2.999 12.877 1.00 0.00 C ATOM 236 NE ARG A 15 -4.386 -2.190 13.682 1.00 0.00 N ATOM 237 CZ ARG A 15 -4.123 -1.465 14.802 1.00 0.00 C ATOM 238 NH1 ARG A 15 -2.921 -1.294 15.370 1.00 0.00 N ATOM 239 NH2 ARG A 15 -5.148 -0.871 15.384 1.00 0.00 N ATOM 0 H ARG A 15 -3.255 -5.069 9.098 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.356 -6.213 10.468 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.775 -4.381 12.257 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.210 -6.016 12.540 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.956 -4.734 14.003 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.852 -5.048 12.678 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.408 -2.826 13.237 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.450 -2.674 11.837 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.352 -2.180 13.354 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.096 -1.730 14.958 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.832 -0.728 16.214 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.084 -0.968 14.991 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.004 -0.315 16.227 1.00 0.00 H new ATOM 253 N GLY A 16 -4.892 -2.887 9.627 1.00 0.00 N ATOM 254 CA GLY A 16 -5.356 -1.819 8.711 1.00 0.00 C ATOM 255 C GLY A 16 -6.519 -0.969 9.299 1.00 0.00 C ATOM 256 O GLY A 16 -7.622 -1.486 9.087 1.00 0.00 O ATOM 0 H GLY A 16 -4.109 -2.604 10.217 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.518 -1.163 8.475 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.682 -2.270 7.774 1.00 0.00 H new ATOM 260 N PRO A 17 -6.431 0.255 9.947 1.00 0.00 N ATOM 261 CA PRO A 17 -5.185 0.972 10.370 1.00 0.00 C ATOM 262 C PRO A 17 -4.665 0.555 11.803 1.00 0.00 C ATOM 263 O PRO A 17 -5.528 0.246 12.625 1.00 0.00 O ATOM 264 CB PRO A 17 -5.635 2.439 10.299 1.00 0.00 C ATOM 265 CG PRO A 17 -7.124 2.461 10.645 1.00 0.00 C ATOM 266 CD PRO A 17 -7.625 1.113 10.141 1.00 0.00 C ATOM 0 HA PRO A 17 -4.323 0.742 9.744 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.066 3.052 10.998 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.463 2.848 9.304 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.286 2.574 11.717 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.638 3.289 10.156 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.311 0.663 10.859 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.173 1.230 9.206 1.00 0.00 H new ATOM 274 N GLY A 18 -3.402 0.537 12.295 1.00 0.00 N ATOM 275 CA GLY A 18 -2.135 0.934 11.621 1.00 0.00 C ATOM 276 C GLY A 18 -1.009 1.353 12.646 1.00 0.00 C ATOM 277 O GLY A 18 -1.078 0.827 13.766 1.00 0.00 O ATOM 0 H GLY A 18 -3.226 0.220 13.248 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.776 0.105 11.012 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.333 1.765 10.944 1.00 0.00 H new ATOM 281 N PRO A 19 0.033 2.234 12.372 1.00 0.00 N ATOM 282 CA PRO A 19 0.323 2.928 11.083 1.00 0.00 C ATOM 283 C PRO A 19 0.625 1.970 9.893 1.00 0.00 C ATOM 284 O PRO A 19 1.400 1.042 10.117 1.00 0.00 O ATOM 285 CB PRO A 19 1.517 3.842 11.359 1.00 0.00 C ATOM 286 CG PRO A 19 1.452 4.074 12.864 1.00 0.00 C ATOM 287 CD PRO A 19 0.957 2.736 13.412 1.00 0.00 C ATOM 0 HA PRO A 19 -0.564 3.476 10.765 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.457 3.373 11.066 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.441 4.778 10.806 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.428 4.338 13.272 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.771 4.887 13.115 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.783 2.044 13.578 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.449 2.861 14.368 1.00 0.00 H new ATOM 295 N GLN A 20 0.137 2.068 8.631 1.00 0.00 N ATOM 296 CA GLN A 20 -0.767 3.150 8.052 1.00 0.00 C ATOM 297 C GLN A 20 -1.533 2.769 6.752 1.00 0.00 C ATOM 298 O GLN A 20 -2.502 3.462 6.418 1.00 0.00 O ATOM 299 CB GLN A 20 -0.104 4.568 7.921 1.00 0.00 C ATOM 300 CG GLN A 20 1.231 4.713 7.152 1.00 0.00 C ATOM 301 CD GLN A 20 1.072 4.790 5.631 1.00 0.00 C ATOM 302 OE1 GLN A 20 0.886 5.870 5.073 1.00 0.00 O ATOM 303 NE2 GLN A 20 1.150 3.666 4.934 1.00 0.00 N ATOM 0 H GLN A 20 0.365 1.362 7.931 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.524 3.225 8.832 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.830 5.226 7.443 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.056 4.949 8.930 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.742 5.611 7.499 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.873 3.867 7.397 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.305 2.779 5.413 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.055 3.688 3.919 1.00 0.00 H new ATOM 312 N LEU A 21 -1.121 1.686 6.057 1.00 0.00 N ATOM 313 CA LEU A 21 -1.719 1.240 4.752 1.00 0.00 C ATOM 314 C LEU A 21 -3.192 0.763 4.871 1.00 0.00 C ATOM 315 O LEU A 21 -3.963 0.730 3.916 1.00 0.00 O ATOM 316 CB LEU A 21 -0.873 0.166 3.980 1.00 0.00 C ATOM 317 CG LEU A 21 0.614 0.501 3.568 1.00 0.00 C ATOM 318 CD1 LEU A 21 1.428 -0.783 3.289 1.00 0.00 C ATOM 319 CD2 LEU A 21 0.757 1.478 2.370 1.00 0.00 C ATOM 320 OXT LEU A 21 -3.556 0.415 6.150 1.00 0.00 O ATOM 0 H LEU A 21 -0.361 1.085 6.376 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.703 2.153 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.847 -0.734 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.416 -0.085 3.069 1.00 0.00 H new ATOM 0 HG LEU A 21 1.020 1.020 4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.446 -0.514 3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.450 -1.402 4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.962 -1.340 2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.814 1.647 2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.278 1.048 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.279 2.427 2.615 1.00 0.00 H new TER 333 LEU A 21