USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -0.995 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0511 USER MOD Single : A 21 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00265) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.505 -6.489 11.406 1.00 0.00 N ATOM 2 CA MET A 1 9.627 -7.561 11.942 1.00 0.00 C ATOM 3 C MET A 1 8.265 -7.007 12.350 1.00 0.00 C ATOM 4 O MET A 1 8.176 -6.104 13.182 1.00 0.00 O ATOM 5 CB MET A 1 10.319 -8.202 13.145 1.00 0.00 C ATOM 6 CG MET A 1 11.189 -9.395 12.783 1.00 0.00 C ATOM 7 SD MET A 1 11.804 -10.272 14.234 1.00 0.00 S ATOM 8 CE MET A 1 10.887 -11.806 14.116 1.00 0.00 C ATOM 0 H1 MET A 1 11.424 -6.895 11.137 1.00 0.00 H new ATOM 0 H2 MET A 1 10.058 -6.060 10.571 1.00 0.00 H new ATOM 0 H3 MET A 1 10.648 -5.761 12.135 1.00 0.00 H new ATOM 0 HA MET A 1 9.458 -8.306 11.165 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.934 -7.452 13.642 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.562 -8.519 13.862 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.615 -10.084 12.163 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.034 -9.055 12.184 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.159 -12.457 14.947 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.818 -11.595 14.155 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.125 -12.301 13.174 1.00 0.00 H new ATOM 20 N ALA A 2 7.208 -7.556 11.761 1.00 0.00 N ATOM 21 CA ALA A 2 5.852 -7.117 12.065 1.00 0.00 C ATOM 22 C ALA A 2 4.821 -8.119 11.549 1.00 0.00 C ATOM 23 O ALA A 2 5.109 -8.911 10.651 1.00 0.00 O ATOM 24 CB ALA A 2 5.597 -5.741 11.467 1.00 0.00 C ATOM 0 H ALA A 2 7.265 -8.305 11.071 1.00 0.00 H new ATOM 0 HA ALA A 2 5.751 -7.056 13.149 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.580 -5.425 11.702 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.305 -5.026 11.885 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.723 -5.785 10.385 1.00 0.00 H new ATOM 30 N PRO A 3 3.602 -8.097 12.115 1.00 0.00 N ATOM 31 CA PRO A 3 2.528 -9.008 11.707 1.00 0.00 C ATOM 32 C PRO A 3 1.998 -8.692 10.312 1.00 0.00 C ATOM 33 O PRO A 3 2.107 -7.559 9.836 1.00 0.00 O ATOM 34 CB PRO A 3 1.441 -8.770 12.758 1.00 0.00 C ATOM 35 CG PRO A 3 1.687 -7.386 13.251 1.00 0.00 C ATOM 36 CD PRO A 3 3.175 -7.184 13.192 1.00 0.00 C ATOM 0 HA PRO A 3 2.870 -10.042 11.654 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.445 -8.865 12.326 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.508 -9.496 13.568 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.169 -6.653 12.632 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.316 -7.263 14.269 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.431 -6.149 12.966 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.652 -7.431 14.141 1.00 0.00 H new ATOM 44 N ARG A 4 1.426 -9.700 9.658 1.00 0.00 N ATOM 45 CA ARG A 4 0.886 -9.525 8.315 1.00 0.00 C ATOM 46 C ARG A 4 -0.440 -8.787 8.318 1.00 0.00 C ATOM 47 O ARG A 4 -1.057 -8.570 7.275 1.00 0.00 O ATOM 48 CB ARG A 4 0.726 -10.870 7.627 1.00 0.00 C ATOM 49 CG ARG A 4 0.083 -11.933 8.504 1.00 0.00 C ATOM 50 CD ARG A 4 -0.421 -13.105 7.679 1.00 0.00 C ATOM 51 NE ARG A 4 0.648 -14.045 7.351 1.00 0.00 N ATOM 52 CZ ARG A 4 1.276 -14.798 8.251 1.00 0.00 C ATOM 53 NH1 ARG A 4 0.945 -14.724 9.535 1.00 0.00 N ATOM 54 NH2 ARG A 4 2.238 -15.625 7.868 1.00 0.00 N ATOM 0 H ARG A 4 1.325 -10.642 10.035 1.00 0.00 H new ATOM 0 HA ARG A 4 1.601 -8.915 7.763 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.123 -10.739 6.729 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.706 -11.222 7.304 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.807 -12.288 9.238 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.746 -11.495 9.060 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.205 -13.625 8.230 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.871 -12.733 6.759 1.00 0.00 H new ATOM 0 HE ARG A 4 0.930 -14.129 6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.206 -14.088 9.835 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.429 -15.303 10.221 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.497 -15.685 6.883 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.719 -16.202 8.558 1.00 0.00 H new ATOM 68 N GLY A 5 -0.857 -8.386 9.516 1.00 0.00 N ATOM 69 CA GLY A 5 -2.093 -7.654 9.680 1.00 0.00 C ATOM 70 C GLY A 5 -1.945 -6.214 9.254 1.00 0.00 C ATOM 71 O GLY A 5 -2.653 -5.738 8.366 1.00 0.00 O ATOM 0 H GLY A 5 -0.351 -8.560 10.384 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.879 -8.129 9.093 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.406 -7.695 10.723 1.00 0.00 H new ATOM 75 N PHE A 6 -1.001 -5.524 9.879 1.00 0.00 N ATOM 76 CA PHE A 6 -0.729 -4.132 9.559 1.00 0.00 C ATOM 77 C PHE A 6 0.144 -4.043 8.312 1.00 0.00 C ATOM 78 O PHE A 6 0.051 -3.087 7.543 1.00 0.00 O ATOM 79 CB PHE A 6 -0.041 -3.438 10.736 1.00 0.00 C ATOM 80 CG PHE A 6 -0.566 -2.057 11.009 1.00 0.00 C ATOM 81 CD1 PHE A 6 -0.720 -1.144 9.977 1.00 0.00 C ATOM 82 CD2 PHE A 6 -0.904 -1.672 12.296 1.00 0.00 C ATOM 83 CE1 PHE A 6 -1.202 0.127 10.225 1.00 0.00 C ATOM 84 CE2 PHE A 6 -1.386 -0.402 12.551 1.00 0.00 C ATOM 85 CZ PHE A 6 -1.536 0.499 11.514 1.00 0.00 C ATOM 0 H PHE A 6 -0.408 -5.909 10.614 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.675 -3.627 9.364 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.165 -4.049 11.630 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.029 -3.378 10.537 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.460 -1.429 8.968 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.790 -2.373 13.110 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.318 0.829 9.413 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.645 -0.114 13.559 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.913 1.492 11.710 1.00 0.00 H new ATOM 95 N SER A 7 0.989 -5.053 8.117 1.00 0.00 N ATOM 96 CA SER A 7 1.875 -5.094 6.961 1.00 0.00 C ATOM 97 C SER A 7 1.070 -5.197 5.669 1.00 0.00 C ATOM 98 O SER A 7 1.338 -4.485 4.702 1.00 0.00 O ATOM 99 CB SER A 7 2.838 -6.277 7.072 1.00 0.00 C ATOM 100 OG SER A 7 3.921 -6.139 6.168 1.00 0.00 O ATOM 0 H SER A 7 1.077 -5.852 8.745 1.00 0.00 H new ATOM 0 HA SER A 7 2.451 -4.169 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.218 -6.347 8.091 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.304 -7.205 6.866 1.00 0.00 H new ATOM 0 HG SER A 7 4.523 -6.907 6.259 1.00 0.00 H new ATOM 106 N CYS A 8 0.080 -6.086 5.660 1.00 0.00 N ATOM 107 CA CYS A 8 -0.762 -6.276 4.485 1.00 0.00 C ATOM 108 C CYS A 8 -1.687 -5.080 4.279 1.00 0.00 C ATOM 109 O CYS A 8 -1.853 -4.598 3.158 1.00 0.00 O ATOM 110 CB CYS A 8 -1.589 -7.555 4.622 1.00 0.00 C ATOM 111 SG CYS A 8 -0.626 -9.077 4.460 1.00 0.00 S ATOM 0 H CYS A 8 -0.157 -6.684 6.451 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.111 -6.365 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.084 -7.553 5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.373 -7.551 3.864 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.412 -10.104 4.593 1.00 0.00 H new ATOM 117 N LEU A 9 -2.287 -4.606 5.367 1.00 0.00 N ATOM 118 CA LEU A 9 -3.195 -3.466 5.303 1.00 0.00 C ATOM 119 C LEU A 9 -2.494 -2.241 4.723 1.00 0.00 C ATOM 120 O LEU A 9 -3.008 -1.594 3.810 1.00 0.00 O ATOM 121 CB LEU A 9 -3.744 -3.146 6.697 1.00 0.00 C ATOM 122 CG LEU A 9 -5.266 -3.225 6.827 1.00 0.00 C ATOM 123 CD1 LEU A 9 -5.928 -2.109 6.033 1.00 0.00 C ATOM 124 CD2 LEU A 9 -5.770 -4.583 6.362 1.00 0.00 C ATOM 0 H LEU A 9 -2.161 -4.993 6.302 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.024 -3.730 4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.297 -3.835 7.414 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.422 -2.143 6.976 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.529 -3.101 7.878 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.011 -2.181 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.591 -1.144 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.658 -2.201 4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.855 -4.622 6.461 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.495 -4.735 5.318 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.321 -5.366 6.973 1.00 0.00 H new ATOM 136 N LEU A 10 -1.319 -1.928 5.259 1.00 0.00 N ATOM 137 CA LEU A 10 -0.548 -0.779 4.795 1.00 0.00 C ATOM 138 C LEU A 10 0.034 -1.035 3.408 1.00 0.00 C ATOM 139 O LEU A 10 0.279 -0.100 2.646 1.00 0.00 O ATOM 140 CB LEU A 10 0.577 -0.463 5.782 1.00 0.00 C ATOM 141 CG LEU A 10 1.683 -1.516 5.865 1.00 0.00 C ATOM 142 CD1 LEU A 10 2.702 -1.308 4.755 1.00 0.00 C ATOM 143 CD2 LEU A 10 2.359 -1.472 7.227 1.00 0.00 C ATOM 0 H LEU A 10 -0.879 -2.453 6.015 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.221 0.076 4.733 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.025 0.491 5.504 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.144 -0.335 6.774 1.00 0.00 H new ATOM 0 HG LEU A 10 1.232 -2.500 5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.481 -2.066 4.830 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.208 -1.390 3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.148 -0.318 4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.143 -2.228 7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.796 -0.486 7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.622 -1.670 8.005 1.00 0.00 H new ATOM 155 N LEU A 11 0.254 -2.307 3.085 1.00 0.00 N ATOM 156 CA LEU A 11 0.809 -2.682 1.789 1.00 0.00 C ATOM 157 C LEU A 11 -0.054 -2.146 0.649 1.00 0.00 C ATOM 158 O LEU A 11 0.449 -1.849 -0.435 1.00 0.00 O ATOM 159 CB LEU A 11 0.929 -4.205 1.685 1.00 0.00 C ATOM 160 CG LEU A 11 2.334 -4.760 1.922 1.00 0.00 C ATOM 161 CD1 LEU A 11 2.320 -6.281 1.888 1.00 0.00 C ATOM 162 CD2 LEU A 11 3.304 -4.211 0.888 1.00 0.00 C ATOM 0 H LEU A 11 0.056 -3.094 3.703 1.00 0.00 H new ATOM 0 HA LEU A 11 1.802 -2.240 1.704 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.249 -4.658 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.595 -4.514 0.695 1.00 0.00 H new ATOM 0 HG LEU A 11 2.668 -4.442 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.328 -6.658 2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.656 -6.656 2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.966 -6.620 0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.299 -4.616 1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.973 -4.499 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.336 -3.124 0.960 1.00 0.00 H new ATOM 174 N LEU A 12 -1.353 -2.025 0.900 1.00 0.00 N ATOM 175 CA LEU A 12 -2.282 -1.524 -0.106 1.00 0.00 C ATOM 176 C LEU A 12 -1.994 -0.064 -0.434 1.00 0.00 C ATOM 177 O LEU A 12 -2.209 0.385 -1.561 1.00 0.00 O ATOM 178 CB LEU A 12 -3.725 -1.674 0.382 1.00 0.00 C ATOM 179 CG LEU A 12 -4.273 -3.102 0.355 1.00 0.00 C ATOM 180 CD1 LEU A 12 -4.124 -3.757 1.720 1.00 0.00 C ATOM 181 CD2 LEU A 12 -5.729 -3.107 -0.084 1.00 0.00 C ATOM 0 H LEU A 12 -1.786 -2.267 1.791 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.149 -2.114 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.788 -1.296 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.367 -1.043 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.695 -3.678 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.519 -4.772 1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.070 -3.788 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.676 -3.181 2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.102 -4.131 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.321 -2.514 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.809 -2.679 -1.083 1.00 0.00 H new ATOM 193 N THR A 13 -1.505 0.675 0.557 1.00 0.00 N ATOM 194 CA THR A 13 -1.187 2.087 0.374 1.00 0.00 C ATOM 195 C THR A 13 -0.026 2.262 -0.601 1.00 0.00 C ATOM 196 O THR A 13 0.045 3.257 -1.322 1.00 0.00 O ATOM 197 CB THR A 13 -0.842 2.731 1.717 1.00 0.00 C ATOM 198 OG1 THR A 13 -1.912 2.555 2.654 1.00 0.00 O ATOM 199 CG2 THR A 13 -0.573 4.210 1.542 1.00 0.00 C ATOM 0 H THR A 13 -1.320 0.319 1.495 1.00 0.00 H new ATOM 0 HA THR A 13 -2.065 2.580 -0.043 1.00 0.00 H new ATOM 0 HB THR A 13 0.054 2.243 2.101 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.671 2.972 3.507 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.329 4.652 2.508 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.264 4.349 0.858 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.460 4.695 1.134 1.00 0.00 H new ATOM 207 N SER A 14 0.881 1.291 -0.615 1.00 0.00 N ATOM 208 CA SER A 14 2.039 1.340 -1.500 1.00 0.00 C ATOM 209 C SER A 14 1.802 0.504 -2.753 1.00 0.00 C ATOM 210 O SER A 14 2.319 0.817 -3.827 1.00 0.00 O ATOM 211 CB SER A 14 3.286 0.841 -0.769 1.00 0.00 C ATOM 212 OG SER A 14 2.962 -0.186 0.151 1.00 0.00 O ATOM 0 H SER A 14 0.837 0.461 -0.024 1.00 0.00 H new ATOM 0 HA SER A 14 2.192 2.377 -1.800 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.011 0.469 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.758 1.670 -0.242 1.00 0.00 H new ATOM 0 HG SER A 14 3.777 -0.489 0.604 1.00 0.00 H new ATOM 218 N GLU A 15 1.020 -0.561 -2.612 1.00 0.00 N ATOM 219 CA GLU A 15 0.716 -1.442 -3.734 1.00 0.00 C ATOM 220 C GLU A 15 -0.007 -0.683 -4.843 1.00 0.00 C ATOM 221 O GLU A 15 0.450 -0.650 -5.984 1.00 0.00 O ATOM 222 CB GLU A 15 -0.138 -2.622 -3.266 1.00 0.00 C ATOM 223 CG GLU A 15 0.678 -3.814 -2.796 1.00 0.00 C ATOM 224 CD GLU A 15 0.765 -4.909 -3.841 1.00 0.00 C ATOM 225 OE1 GLU A 15 -0.260 -5.183 -4.501 1.00 0.00 O ATOM 226 OE2 GLU A 15 1.857 -5.494 -3.999 1.00 0.00 O ATOM 0 H GLU A 15 0.585 -0.835 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 15 1.658 -1.819 -4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.785 -2.292 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.788 -2.936 -4.083 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.684 -3.482 -2.538 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.233 -4.219 -1.887 1.00 0.00 H new ATOM 233 N ILE A 16 -1.139 -0.077 -4.498 1.00 0.00 N ATOM 234 CA ILE A 16 -1.924 0.680 -5.465 1.00 0.00 C ATOM 235 C ILE A 16 -1.135 1.870 -6.001 1.00 0.00 C ATOM 236 O ILE A 16 -1.217 2.198 -7.186 1.00 0.00 O ATOM 237 CB ILE A 16 -3.242 1.188 -4.846 1.00 0.00 C ATOM 238 CG1 ILE A 16 -3.992 0.039 -4.169 1.00 0.00 C ATOM 239 CG2 ILE A 16 -4.112 1.841 -5.910 1.00 0.00 C ATOM 240 CD1 ILE A 16 -4.631 0.428 -2.853 1.00 0.00 C ATOM 0 H ILE A 16 -1.532 -0.096 -3.557 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.156 0.001 -6.286 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.004 1.936 -4.090 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.765 -0.328 -4.845 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.300 -0.786 -3.998 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.038 2.194 -5.456 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.579 2.684 -6.349 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.343 1.113 -6.688 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.145 -0.435 -2.429 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.861 0.767 -2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.348 1.232 -3.020 1.00 0.00 H new ATOM 252 N ASP A 17 -0.372 2.512 -5.124 1.00 0.00 N ATOM 253 CA ASP A 17 0.431 3.666 -5.508 1.00 0.00 C ATOM 254 C ASP A 17 1.882 3.267 -5.740 1.00 0.00 C ATOM 255 O ASP A 17 2.796 4.075 -5.579 1.00 0.00 O ATOM 256 CB ASP A 17 0.352 4.735 -4.425 1.00 0.00 C ATOM 257 CG ASP A 17 0.323 6.141 -4.995 1.00 0.00 C ATOM 258 OD1 ASP A 17 -0.783 6.642 -5.285 1.00 0.00 O ATOM 259 OD2 ASP A 17 1.408 6.740 -5.151 1.00 0.00 O ATOM 0 H ASP A 17 -0.293 2.252 -4.141 1.00 0.00 H new ATOM 0 HA ASP A 17 0.034 4.066 -6.441 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.542 4.572 -3.823 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.208 4.635 -3.758 1.00 0.00 H new ATOM 264 N LEU A 18 2.080 2.014 -6.117 1.00 0.00 N ATOM 265 CA LEU A 18 3.417 1.491 -6.375 1.00 0.00 C ATOM 266 C LEU A 18 3.999 2.076 -7.663 1.00 0.00 C ATOM 267 O LEU A 18 5.047 2.721 -7.638 1.00 0.00 O ATOM 268 CB LEU A 18 3.385 -0.041 -6.444 1.00 0.00 C ATOM 269 CG LEU A 18 4.627 -0.696 -7.055 1.00 0.00 C ATOM 270 CD1 LEU A 18 5.885 -0.217 -6.347 1.00 0.00 C ATOM 271 CD2 LEU A 18 4.518 -2.212 -6.983 1.00 0.00 C ATOM 0 H LEU A 18 1.330 1.336 -6.252 1.00 0.00 H new ATOM 0 HA LEU A 18 4.064 1.790 -5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.248 -0.431 -5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.513 -0.344 -7.023 1.00 0.00 H new ATOM 0 HG LEU A 18 4.691 -0.404 -8.103 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.758 -0.693 -6.794 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.970 0.865 -6.448 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.830 -0.480 -5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.409 -2.662 -7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.430 -2.521 -5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.637 -2.540 -7.534 1.00 0.00 H new ATOM 283 N PRO A 19 3.331 1.861 -8.813 1.00 0.00 N ATOM 284 CA PRO A 19 3.805 2.376 -10.103 1.00 0.00 C ATOM 285 C PRO A 19 3.839 3.900 -10.142 1.00 0.00 C ATOM 286 O PRO A 19 4.882 4.501 -10.402 1.00 0.00 O ATOM 287 CB PRO A 19 2.785 1.837 -11.113 1.00 0.00 C ATOM 288 CG PRO A 19 1.575 1.508 -10.308 1.00 0.00 C ATOM 289 CD PRO A 19 2.076 1.102 -8.951 1.00 0.00 C ATOM 0 HA PRO A 19 4.828 2.061 -10.309 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.559 2.579 -11.879 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.168 0.955 -11.627 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.909 2.368 -10.236 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.006 0.702 -10.771 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.364 1.356 -8.166 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.247 0.027 -8.890 1.00 0.00 H new ATOM 297 N VAL A 20 2.693 4.521 -9.884 1.00 0.00 N ATOM 298 CA VAL A 20 2.594 5.976 -9.891 1.00 0.00 C ATOM 299 C VAL A 20 2.908 6.540 -11.273 1.00 0.00 C ATOM 300 O VAL A 20 3.428 7.648 -11.399 1.00 0.00 O ATOM 301 CB VAL A 20 3.549 6.611 -8.862 1.00 0.00 C ATOM 302 CG1 VAL A 20 3.257 8.095 -8.705 1.00 0.00 C ATOM 303 CG2 VAL A 20 3.443 5.896 -7.523 1.00 0.00 C ATOM 0 H VAL A 20 1.820 4.040 -9.668 1.00 0.00 H new ATOM 0 HA VAL A 20 1.567 6.224 -9.623 1.00 0.00 H new ATOM 0 HB VAL A 20 4.570 6.502 -9.227 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.942 8.525 -7.974 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.389 8.595 -9.664 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.231 8.230 -8.364 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.125 6.358 -6.809 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.421 5.971 -7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.707 4.846 -7.649 1.00 0.00 H new ATOM 313 N LYS A 21 2.588 5.769 -12.308 1.00 0.00 N ATOM 314 CA LYS A 21 2.837 6.192 -13.681 1.00 0.00 C ATOM 315 C LYS A 21 1.651 5.850 -14.579 1.00 0.00 C ATOM 316 O LYS A 21 1.818 5.573 -15.766 1.00 0.00 O ATOM 317 CB LYS A 21 4.105 5.529 -14.219 1.00 0.00 C ATOM 318 CG LYS A 21 4.834 6.364 -15.260 1.00 0.00 C ATOM 319 CD LYS A 21 6.337 6.144 -15.199 1.00 0.00 C ATOM 320 CE LYS A 21 6.955 6.130 -16.588 1.00 0.00 C ATOM 321 NZ LYS A 21 6.678 4.856 -17.306 1.00 0.00 N ATOM 0 H LYS A 21 2.156 4.849 -12.222 1.00 0.00 H new ATOM 0 HA LYS A 21 2.972 7.274 -13.683 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.781 5.329 -13.388 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.844 4.565 -14.656 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.468 6.108 -16.254 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.613 7.419 -15.101 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.797 6.932 -14.603 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.547 5.200 -14.696 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.564 6.966 -17.168 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.032 6.274 -16.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.159 4.866 -18.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.028 4.056 -16.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.653 4.755 -17.451 1.00 0.00 H new ATOM 335 N ARG A 22 0.453 5.873 -14.002 1.00 0.00 N ATOM 336 CA ARG A 22 -0.761 5.566 -14.751 1.00 0.00 C ATOM 337 C ARG A 22 -1.594 6.823 -14.975 1.00 0.00 C ATOM 338 O ARG A 22 -2.294 6.943 -15.981 1.00 0.00 O ATOM 339 CB ARG A 22 -1.590 4.516 -14.008 1.00 0.00 C ATOM 340 CG ARG A 22 -1.243 3.086 -14.388 1.00 0.00 C ATOM 341 CD ARG A 22 0.095 2.663 -13.802 1.00 0.00 C ATOM 342 NE ARG A 22 0.680 1.538 -14.530 1.00 0.00 N ATOM 343 CZ ARG A 22 1.320 1.659 -15.690 1.00 0.00 C ATOM 344 NH1 ARG A 22 1.460 2.850 -16.260 1.00 0.00 N ATOM 345 NH2 ARG A 22 1.823 0.585 -16.284 1.00 0.00 N ATOM 0 H ARG A 22 0.297 6.101 -13.020 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.469 5.168 -15.723 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.445 4.643 -12.935 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.647 4.690 -14.210 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.025 2.414 -14.034 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.211 2.994 -15.474 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.784 3.507 -13.825 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.038 2.388 -12.756 1.00 0.00 H new ATOM 0 HE ARG A 22 0.592 0.606 -14.125 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.076 3.680 -15.808 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.952 2.935 -17.149 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.719 -0.333 -15.851 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.314 0.677 -17.173 1.00 0.00 H new ATOM 359 N ARG A 23 -1.514 7.757 -14.033 1.00 0.00 N ATOM 360 CA ARG A 23 -2.262 9.006 -14.129 1.00 0.00 C ATOM 361 C ARG A 23 -1.326 10.194 -14.335 1.00 0.00 C ATOM 362 O ARG A 23 -1.728 11.227 -14.869 1.00 0.00 O ATOM 363 CB ARG A 23 -3.111 9.220 -12.873 1.00 0.00 C ATOM 364 CG ARG A 23 -2.412 8.826 -11.582 1.00 0.00 C ATOM 365 CD ARG A 23 -1.221 9.725 -11.293 1.00 0.00 C ATOM 366 NE ARG A 23 -1.136 10.085 -9.879 1.00 0.00 N ATOM 367 CZ ARG A 23 -0.753 9.243 -8.922 1.00 0.00 C ATOM 368 NH1 ARG A 23 -0.419 7.994 -9.222 1.00 0.00 N ATOM 369 NH2 ARG A 23 -0.703 9.652 -7.662 1.00 0.00 N ATOM 0 H ARG A 23 -0.939 7.673 -13.195 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.920 8.935 -14.995 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.396 10.270 -12.814 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.032 8.644 -12.966 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.119 8.880 -10.754 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.079 7.790 -11.650 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.304 9.219 -11.594 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.297 10.631 -11.894 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.385 11.037 -9.610 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.455 7.675 -10.190 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.126 7.353 -8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.958 10.611 -7.427 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.410 9.007 -6.928 1.00 0.00 H new ATOM 383 N ALA A 24 -0.075 10.043 -13.908 1.00 0.00 N ATOM 384 CA ALA A 24 0.913 11.106 -14.048 1.00 0.00 C ATOM 385 C ALA A 24 2.314 10.600 -13.725 1.00 0.00 C ATOM 386 O ALA A 24 3.245 10.812 -14.498 1.00 0.00 O ATOM 387 CB ALA A 24 0.554 12.281 -13.151 1.00 0.00 C ATOM 0 H ALA A 24 0.277 9.195 -13.463 1.00 0.00 H new ATOM 0 HA ALA A 24 0.907 11.440 -15.086 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.300 13.067 -13.265 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.426 12.667 -13.432 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.530 11.952 -12.112 1.00 0.00 H new TER 393 ALA A 24