USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 236 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 LYS N :NH3+ -150:sc= -0.041 (180deg=-0.395) USER MOD Single : A 1 LYS NZ :NH3+ -121:sc= -0.0831 (180deg=-0.573) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0.381 (180deg=0.229!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0726 X(o=-0.073,f=-0.012) USER MOD Single : A 11 HIS :FLIP no HD1:sc= 0.0873 F(o=-1.4!,f=0.087) USER MOD Single : A 14 HIS : no HD1:sc= -0.0402 X(o=-0.04,f=-0.0005) USER MOD Single : A 18 HIS : no HD1:sc= -7.11! C(o=-7.1!,f=-9.6!) USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= -1.52! (180deg=-6.53!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.984 9.315 -5.485 1.00 0.00 N ATOM 2 CA LYS A 1 11.410 7.923 -5.184 1.00 0.00 C ATOM 3 C LYS A 1 11.677 7.201 -6.494 1.00 0.00 C ATOM 4 O LYS A 1 11.038 7.488 -7.508 1.00 0.00 O ATOM 5 CB LYS A 1 10.302 7.187 -4.415 1.00 0.00 C ATOM 6 CG LYS A 1 9.843 8.017 -3.208 1.00 0.00 C ATOM 7 CD LYS A 1 8.879 7.190 -2.343 1.00 0.00 C ATOM 8 CE LYS A 1 7.651 8.041 -2.000 1.00 0.00 C ATOM 9 NZ LYS A 1 6.882 8.316 -3.243 1.00 0.00 N ATOM 0 H1 LYS A 1 11.277 9.943 -4.710 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.427 9.630 -6.372 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.949 9.348 -5.585 1.00 0.00 H new ATOM 0 HA LYS A 1 12.312 7.942 -4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.456 6.998 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.667 6.217 -4.079 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.706 8.323 -2.616 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.351 8.928 -3.548 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.574 6.290 -2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.378 6.866 -1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.023 7.520 -1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.961 8.977 -1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.815 9.343 -3.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.366 7.881 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.926 7.916 -3.155 1.00 0.00 H new ATOM 25 N LYS A 2 12.611 6.259 -6.471 1.00 0.00 N ATOM 26 CA LYS A 2 12.935 5.495 -7.668 1.00 0.00 C ATOM 27 C LYS A 2 11.752 4.614 -8.049 1.00 0.00 C ATOM 28 O LYS A 2 11.891 3.398 -8.189 1.00 0.00 O ATOM 29 CB LYS A 2 14.175 4.620 -7.426 1.00 0.00 C ATOM 30 CG LYS A 2 13.970 3.764 -6.166 1.00 0.00 C ATOM 31 CD LYS A 2 14.836 2.497 -6.249 1.00 0.00 C ATOM 32 CE LYS A 2 13.954 1.277 -6.551 1.00 0.00 C ATOM 33 NZ LYS A 2 13.237 1.484 -7.839 1.00 0.00 N ATOM 0 H LYS A 2 13.153 6.007 -5.644 1.00 0.00 H new ATOM 0 HA LYS A 2 13.149 6.189 -8.481 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.352 3.977 -8.289 1.00 0.00 H new ATOM 0 HB3 LYS A 2 15.058 5.248 -7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.235 4.339 -5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.919 3.491 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.590 2.612 -7.027 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.368 2.348 -5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.567 0.377 -6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.237 1.126 -5.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.790 0.593 -8.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.506 2.213 -7.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.913 1.791 -8.567 1.00 0.00 H new ATOM 47 N ALA A 3 10.589 5.231 -8.201 1.00 0.00 N ATOM 48 CA ALA A 3 9.386 4.494 -8.549 1.00 0.00 C ATOM 49 C ALA A 3 8.542 5.289 -9.536 1.00 0.00 C ATOM 50 O ALA A 3 7.331 5.082 -9.630 1.00 0.00 O ATOM 51 CB ALA A 3 8.570 4.202 -7.287 1.00 0.00 C ATOM 0 H ALA A 3 10.454 6.236 -8.089 1.00 0.00 H new ATOM 0 HA ALA A 3 9.677 3.553 -9.015 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.670 3.649 -7.556 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.168 3.608 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.290 5.141 -6.809 1.00 0.00 H new ATOM 57 N LEU A 4 9.183 6.187 -10.280 1.00 0.00 N ATOM 58 CA LEU A 4 8.467 6.988 -11.270 1.00 0.00 C ATOM 59 C LEU A 4 7.703 6.061 -12.198 1.00 0.00 C ATOM 60 O LEU A 4 6.476 6.118 -12.292 1.00 0.00 O ATOM 61 CB LEU A 4 9.455 7.832 -12.084 1.00 0.00 C ATOM 62 CG LEU A 4 8.753 9.085 -12.615 1.00 0.00 C ATOM 63 CD1 LEU A 4 9.759 9.943 -13.377 1.00 0.00 C ATOM 64 CD2 LEU A 4 7.611 8.693 -13.562 1.00 0.00 C ATOM 0 H LEU A 4 10.183 6.377 -10.218 1.00 0.00 H new ATOM 0 HA LEU A 4 7.774 7.657 -10.760 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.304 8.116 -11.462 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.850 7.246 -12.914 1.00 0.00 H new ATOM 0 HG LEU A 4 8.345 9.644 -11.773 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.262 10.836 -13.756 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.569 10.235 -12.708 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.166 9.372 -14.212 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.120 9.593 -13.932 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.013 8.127 -14.402 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.887 8.080 -13.025 1.00 0.00 H new ATOM 76 N LEU A 5 8.453 5.195 -12.859 1.00 0.00 N ATOM 77 CA LEU A 5 7.872 4.217 -13.777 1.00 0.00 C ATOM 78 C LEU A 5 6.648 3.584 -13.133 1.00 0.00 C ATOM 79 O LEU A 5 5.605 3.401 -13.768 1.00 0.00 O ATOM 80 CB LEU A 5 8.892 3.110 -14.120 1.00 0.00 C ATOM 81 CG LEU A 5 10.295 3.487 -13.615 1.00 0.00 C ATOM 82 CD1 LEU A 5 10.380 3.278 -12.097 1.00 0.00 C ATOM 83 CD2 LEU A 5 11.334 2.600 -14.301 1.00 0.00 C ATOM 0 H LEU A 5 9.469 5.146 -12.780 1.00 0.00 H new ATOM 0 HA LEU A 5 7.591 4.731 -14.696 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.579 2.168 -13.669 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.918 2.954 -15.199 1.00 0.00 H new ATOM 0 HG LEU A 5 10.488 4.535 -13.846 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.377 3.547 -11.748 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.640 3.906 -11.601 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.184 2.232 -11.862 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.330 2.864 -13.945 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.131 1.555 -14.068 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.283 2.747 -15.380 1.00 0.00 H new ATOM 95 N ALA A 6 6.795 3.263 -11.858 1.00 0.00 N ATOM 96 CA ALA A 6 5.709 2.660 -11.100 1.00 0.00 C ATOM 97 C ALA A 6 4.626 3.695 -10.858 1.00 0.00 C ATOM 98 O ALA A 6 3.445 3.432 -11.073 1.00 0.00 O ATOM 99 CB ALA A 6 6.220 2.114 -9.759 1.00 0.00 C ATOM 0 H ALA A 6 7.653 3.409 -11.326 1.00 0.00 H new ATOM 0 HA ALA A 6 5.299 1.829 -11.674 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.392 1.668 -9.209 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.984 1.358 -9.941 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.648 2.928 -9.174 1.00 0.00 H new ATOM 105 N LEU A 7 5.041 4.877 -10.426 1.00 0.00 N ATOM 106 CA LEU A 7 4.101 5.964 -10.171 1.00 0.00 C ATOM 107 C LEU A 7 3.272 6.215 -11.417 1.00 0.00 C ATOM 108 O LEU A 7 2.048 6.340 -11.355 1.00 0.00 O ATOM 109 CB LEU A 7 4.874 7.230 -9.738 1.00 0.00 C ATOM 110 CG LEU A 7 4.666 8.405 -10.716 1.00 0.00 C ATOM 111 CD1 LEU A 7 3.236 8.938 -10.602 1.00 0.00 C ATOM 112 CD2 LEU A 7 5.640 9.532 -10.359 1.00 0.00 C ATOM 0 H LEU A 7 6.017 5.109 -10.245 1.00 0.00 H new ATOM 0 HA LEU A 7 3.424 5.692 -9.361 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.550 7.528 -8.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.937 6.999 -9.672 1.00 0.00 H new ATOM 0 HG LEU A 7 4.843 8.056 -11.734 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.100 9.767 -11.297 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.531 8.143 -10.844 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.057 9.284 -9.584 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.499 10.366 -11.046 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.451 9.866 -9.339 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.664 9.167 -10.438 1.00 0.00 H new ATOM 124 N ALA A 8 3.955 6.257 -12.546 1.00 0.00 N ATOM 125 CA ALA A 8 3.298 6.465 -13.829 1.00 0.00 C ATOM 126 C ALA A 8 2.232 5.405 -14.018 1.00 0.00 C ATOM 127 O ALA A 8 1.048 5.710 -14.149 1.00 0.00 O ATOM 128 CB ALA A 8 4.321 6.370 -14.962 1.00 0.00 C ATOM 0 H ALA A 8 4.968 6.150 -12.603 1.00 0.00 H new ATOM 0 HA ALA A 8 2.842 7.455 -13.846 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.821 6.527 -15.918 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.088 7.132 -14.824 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.784 5.383 -14.952 1.00 0.00 H new ATOM 134 N LEU A 9 2.672 4.161 -13.999 1.00 0.00 N ATOM 135 CA LEU A 9 1.765 3.027 -14.137 1.00 0.00 C ATOM 136 C LEU A 9 0.695 3.120 -13.061 1.00 0.00 C ATOM 137 O LEU A 9 -0.502 3.190 -13.349 1.00 0.00 O ATOM 138 CB LEU A 9 2.543 1.714 -13.977 1.00 0.00 C ATOM 139 CG LEU A 9 1.839 0.571 -14.726 1.00 0.00 C ATOM 140 CD1 LEU A 9 2.400 -0.770 -14.250 1.00 0.00 C ATOM 141 CD2 LEU A 9 0.332 0.602 -14.449 1.00 0.00 C ATOM 0 H LEU A 9 3.653 3.905 -13.889 1.00 0.00 H new ATOM 0 HA LEU A 9 1.302 3.046 -15.124 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.556 1.837 -14.360 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.630 1.463 -12.920 1.00 0.00 H new ATOM 0 HG LEU A 9 2.012 0.694 -15.795 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.902 -1.582 -14.780 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.471 -0.809 -14.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.228 -0.877 -13.179 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.153 -0.213 -14.986 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.156 0.487 -13.379 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.080 1.554 -14.784 1.00 0.00 H new ATOM 153 N HIS A 10 1.158 3.142 -11.826 1.00 0.00 N ATOM 154 CA HIS A 10 0.289 3.247 -10.666 1.00 0.00 C ATOM 155 C HIS A 10 1.145 3.263 -9.409 1.00 0.00 C ATOM 156 O HIS A 10 1.780 2.267 -9.065 1.00 0.00 O ATOM 157 CB HIS A 10 -0.694 2.070 -10.604 1.00 0.00 C ATOM 158 CG HIS A 10 -1.725 2.336 -9.541 1.00 0.00 C ATOM 159 ND1 HIS A 10 -2.452 1.319 -8.949 1.00 0.00 N ATOM 160 CD2 HIS A 10 -2.153 3.499 -8.949 1.00 0.00 C ATOM 161 CE1 HIS A 10 -3.275 1.884 -8.044 1.00 0.00 C ATOM 162 NE2 HIS A 10 -3.129 3.211 -8.004 1.00 0.00 N ATOM 0 H HIS A 10 2.150 3.087 -11.596 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.289 4.168 -10.742 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.179 1.935 -11.571 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.159 1.146 -10.384 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.786 4.488 -9.183 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.968 1.332 -7.427 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.627 3.871 -7.407 1.00 0.00 H new ATOM 171 N HIS A 11 1.175 4.407 -8.741 1.00 0.00 N ATOM 172 CA HIS A 11 1.969 4.553 -7.527 1.00 0.00 C ATOM 173 C HIS A 11 1.453 3.629 -6.430 1.00 0.00 C ATOM 174 O HIS A 11 0.883 4.087 -5.438 1.00 0.00 O ATOM 175 CB HIS A 11 1.939 6.009 -7.039 1.00 0.00 C ATOM 176 CG HIS A 11 0.665 6.664 -7.485 1.00 0.00 C ATOM 177 ND1 HIS A 11 0.336 7.317 -8.645 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -0.477 6.683 -6.697 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -0.990 7.744 -8.582 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -1.433 7.338 -7.386 1.00 0.00 N flip ATOM 0 H HIS A 11 0.662 5.245 -9.016 1.00 0.00 H new ATOM 0 HA HIS A 11 2.998 4.278 -7.760 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.014 6.040 -5.952 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.797 6.553 -7.434 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.581 6.252 -5.712 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.541 8.286 -9.336 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.378 7.504 -7.039 1.00 0.00 H new ATOM 189 N LEU A 12 1.658 2.329 -6.610 1.00 0.00 N ATOM 190 CA LEU A 12 1.221 1.349 -5.620 1.00 0.00 C ATOM 191 C LEU A 12 1.672 1.796 -4.242 1.00 0.00 C ATOM 192 O LEU A 12 0.953 1.655 -3.251 1.00 0.00 O ATOM 193 CB LEU A 12 1.836 -0.016 -5.930 1.00 0.00 C ATOM 194 CG LEU A 12 0.863 -0.869 -6.745 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.453 -1.038 -5.981 1.00 0.00 C ATOM 196 CD2 LEU A 12 0.591 -0.191 -8.090 1.00 0.00 C ATOM 0 H LEU A 12 2.121 1.930 -7.427 1.00 0.00 H new ATOM 0 HA LEU A 12 0.134 1.270 -5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.766 0.115 -6.484 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.087 -0.528 -5.001 1.00 0.00 H new ATOM 0 HG LEU A 12 1.305 -1.851 -6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.140 -1.647 -6.569 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.259 -1.528 -5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.898 -0.059 -5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.103 -0.799 -8.670 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.155 0.793 -7.920 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.526 -0.084 -8.639 1.00 0.00 H new ATOM 208 N ALA A 13 2.880 2.334 -4.208 1.00 0.00 N ATOM 209 CA ALA A 13 3.477 2.829 -2.974 1.00 0.00 C ATOM 210 C ALA A 13 3.601 1.717 -1.943 1.00 0.00 C ATOM 211 O ALA A 13 4.693 1.240 -1.660 1.00 0.00 O ATOM 212 CB ALA A 13 2.634 3.973 -2.399 1.00 0.00 C ATOM 0 H ALA A 13 3.474 2.441 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 13 4.476 3.198 -3.208 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.091 4.334 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.584 4.787 -3.122 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.627 3.613 -2.188 1.00 0.00 H new ATOM 218 N HIS A 14 2.475 1.317 -1.392 1.00 0.00 N ATOM 219 CA HIS A 14 2.437 0.263 -0.382 1.00 0.00 C ATOM 220 C HIS A 14 3.289 -0.926 -0.794 1.00 0.00 C ATOM 221 O HIS A 14 4.043 -1.485 0.005 1.00 0.00 O ATOM 222 CB HIS A 14 0.994 -0.197 -0.180 1.00 0.00 C ATOM 223 CG HIS A 14 0.200 0.901 0.473 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.103 1.022 1.848 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.536 1.938 -0.048 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.665 2.094 2.111 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.083 2.692 0.990 1.00 0.00 N ATOM 0 H HIS A 14 1.561 1.706 -1.625 1.00 0.00 H new ATOM 0 HA HIS A 14 2.837 0.668 0.548 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.548 -0.461 -1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.971 -1.094 0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.670 2.139 -1.101 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.914 2.431 3.106 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.674 3.520 0.911 1.00 0.00 H new ATOM 236 N LEU A 15 3.150 -1.309 -2.045 1.00 0.00 N ATOM 237 CA LEU A 15 3.892 -2.444 -2.582 1.00 0.00 C ATOM 238 C LEU A 15 5.299 -2.039 -2.984 1.00 0.00 C ATOM 239 O LEU A 15 6.093 -2.878 -3.405 1.00 0.00 O ATOM 240 CB LEU A 15 3.174 -2.989 -3.810 1.00 0.00 C ATOM 241 CG LEU A 15 1.999 -3.879 -3.388 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.275 -4.390 -4.635 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.515 -5.074 -2.575 1.00 0.00 C ATOM 0 H LEU A 15 2.530 -0.854 -2.715 1.00 0.00 H new ATOM 0 HA LEU A 15 3.951 -3.205 -1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.812 -2.164 -4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.871 -3.561 -4.423 1.00 0.00 H new ATOM 0 HG LEU A 15 1.311 -3.297 -2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.439 -5.023 -4.337 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.901 -3.544 -5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.968 -4.968 -5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.675 -5.702 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.207 -5.657 -3.183 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.030 -4.713 -1.685 1.00 0.00 H new ATOM 255 N ALA A 16 5.591 -0.759 -2.873 1.00 0.00 N ATOM 256 CA ALA A 16 6.907 -0.250 -3.249 1.00 0.00 C ATOM 257 C ALA A 16 7.674 0.268 -2.036 1.00 0.00 C ATOM 258 O ALA A 16 8.852 -0.032 -1.863 1.00 0.00 O ATOM 259 CB ALA A 16 6.760 0.876 -4.281 1.00 0.00 C ATOM 0 H ALA A 16 4.943 -0.051 -2.528 1.00 0.00 H new ATOM 0 HA ALA A 16 7.471 -1.076 -3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.747 1.249 -4.555 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.257 0.492 -5.169 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.171 1.687 -3.853 1.00 0.00 H new ATOM 265 N LEU A 17 6.992 1.043 -1.209 1.00 0.00 N ATOM 266 CA LEU A 17 7.595 1.631 -0.012 1.00 0.00 C ATOM 267 C LEU A 17 8.589 0.673 0.612 1.00 0.00 C ATOM 268 O LEU A 17 9.696 1.055 0.999 1.00 0.00 O ATOM 269 CB LEU A 17 6.480 2.013 0.986 1.00 0.00 C ATOM 270 CG LEU A 17 6.676 1.335 2.355 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.058 2.210 3.444 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.984 -0.038 2.358 1.00 0.00 C ATOM 0 H LEU A 17 6.010 1.285 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 17 8.142 2.532 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.465 3.095 1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.512 1.727 0.575 1.00 0.00 H new ATOM 0 HG LEU A 17 7.742 1.205 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.195 1.733 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.545 3.185 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.993 2.336 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.125 -0.514 3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.918 0.091 2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.417 -0.666 1.579 1.00 0.00 H new ATOM 284 N HIS A 18 8.185 -0.569 0.702 1.00 0.00 N ATOM 285 CA HIS A 18 9.038 -1.600 1.278 1.00 0.00 C ATOM 286 C HIS A 18 10.180 -1.920 0.336 1.00 0.00 C ATOM 287 O HIS A 18 11.351 -1.842 0.708 1.00 0.00 O ATOM 288 CB HIS A 18 8.214 -2.851 1.578 1.00 0.00 C ATOM 289 CG HIS A 18 7.827 -3.548 0.308 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.282 -4.814 -0.010 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.024 -3.161 -0.731 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.758 -5.144 -1.204 1.00 0.00 C ATOM 293 NE2 HIS A 18 6.983 -4.169 -1.689 1.00 0.00 N ATOM 0 H HIS A 18 7.273 -0.899 0.387 1.00 0.00 H new ATOM 0 HA HIS A 18 9.460 -1.233 2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.789 -3.528 2.210 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.318 -2.577 2.136 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.502 -2.218 -0.797 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.941 -6.081 -1.709 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.472 -4.165 -2.572 1.00 0.00 H new ATOM 302 N LEU A 19 9.825 -2.252 -0.888 1.00 0.00 N ATOM 303 CA LEU A 19 10.820 -2.564 -1.905 1.00 0.00 C ATOM 304 C LEU A 19 11.769 -1.389 -2.039 1.00 0.00 C ATOM 305 O LEU A 19 12.949 -1.543 -2.353 1.00 0.00 O ATOM 306 CB LEU A 19 10.139 -2.837 -3.249 1.00 0.00 C ATOM 307 CG LEU A 19 10.825 -4.014 -3.955 1.00 0.00 C ATOM 308 CD1 LEU A 19 12.309 -3.702 -4.180 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.700 -5.278 -3.096 1.00 0.00 C ATOM 0 H LEU A 19 8.858 -2.314 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 19 11.372 -3.456 -1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.084 -3.061 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.186 -1.948 -3.877 1.00 0.00 H new ATOM 0 HG LEU A 19 10.341 -4.175 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.786 -4.544 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.403 -2.810 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.794 -3.530 -3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.189 -6.111 -3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.176 -5.110 -2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.646 -5.513 -2.945 1.00 0.00 H new ATOM 321 N ALA A 20 11.231 -0.211 -1.771 1.00 0.00 N ATOM 322 CA ALA A 20 12.016 1.013 -1.836 1.00 0.00 C ATOM 323 C ALA A 20 13.092 0.970 -0.774 1.00 0.00 C ATOM 324 O ALA A 20 14.287 0.970 -1.074 1.00 0.00 O ATOM 325 CB ALA A 20 11.123 2.240 -1.623 1.00 0.00 C ATOM 0 H ALA A 20 10.255 -0.075 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 20 12.473 1.089 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.729 3.145 -1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.357 2.271 -2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.647 2.178 -0.644 1.00 0.00 H new ATOM 331 N LEU A 21 12.661 0.912 0.473 1.00 0.00 N ATOM 332 CA LEU A 21 13.603 0.848 1.583 1.00 0.00 C ATOM 333 C LEU A 21 14.533 -0.338 1.385 1.00 0.00 C ATOM 334 O LEU A 21 15.728 -0.277 1.695 1.00 0.00 O ATOM 335 CB LEU A 21 12.855 0.705 2.915 1.00 0.00 C ATOM 336 CG LEU A 21 13.385 1.725 3.925 1.00 0.00 C ATOM 337 CD1 LEU A 21 14.911 1.638 4.002 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.975 3.133 3.488 1.00 0.00 C ATOM 0 H LEU A 21 11.678 0.908 0.744 1.00 0.00 H new ATOM 0 HA LEU A 21 14.183 1.770 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.787 0.856 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.981 -0.305 3.306 1.00 0.00 H new ATOM 0 HG LEU A 21 12.965 1.509 4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.281 2.367 4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.203 0.636 4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.337 1.849 3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.352 3.861 4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.393 3.345 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.888 3.198 3.442 1.00 0.00 H new ATOM 350 N ALA A 22 13.971 -1.407 0.855 1.00 0.00 N ATOM 351 CA ALA A 22 14.737 -2.619 0.592 1.00 0.00 C ATOM 352 C ALA A 22 15.905 -2.306 -0.325 1.00 0.00 C ATOM 353 O ALA A 22 17.040 -2.713 -0.072 1.00 0.00 O ATOM 354 CB ALA A 22 13.846 -3.677 -0.058 1.00 0.00 C ATOM 0 H ALA A 22 12.986 -1.465 0.596 1.00 0.00 H new ATOM 0 HA ALA A 22 15.115 -3.004 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.430 -4.577 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.019 -3.916 0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.453 -3.293 -0.999 1.00 0.00 H new ATOM 360 N LEU A 23 15.612 -1.577 -1.388 1.00 0.00 N ATOM 361 CA LEU A 23 16.635 -1.195 -2.357 1.00 0.00 C ATOM 362 C LEU A 23 17.469 -0.049 -1.810 1.00 0.00 C ATOM 363 O LEU A 23 18.685 0.008 -2.004 1.00 0.00 O ATOM 364 CB LEU A 23 15.975 -0.765 -3.674 1.00 0.00 C ATOM 365 CG LEU A 23 16.054 -1.906 -4.694 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.486 -2.014 -5.222 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.652 -3.230 -4.028 1.00 0.00 C ATOM 0 H LEU A 23 14.676 -1.236 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 23 17.281 -2.053 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.934 -0.495 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.472 0.121 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 23 15.373 -1.700 -5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.546 -2.825 -5.948 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.769 -1.077 -5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 23 18.165 -2.218 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.710 -4.037 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.328 -3.441 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.632 -3.153 -3.653 1.00 0.00 H new ATOM 379 N LYS A 24 16.795 0.865 -1.135 1.00 0.00 N ATOM 380 CA LYS A 24 17.453 2.032 -0.555 1.00 0.00 C ATOM 381 C LYS A 24 18.455 1.609 0.514 1.00 0.00 C ATOM 382 O LYS A 24 19.632 1.956 0.443 1.00 0.00 O ATOM 383 CB LYS A 24 16.398 2.984 0.038 1.00 0.00 C ATOM 384 CG LYS A 24 17.005 3.850 1.154 1.00 0.00 C ATOM 385 CD LYS A 24 18.056 4.803 0.569 1.00 0.00 C ATOM 386 CE LYS A 24 19.310 4.803 1.451 1.00 0.00 C ATOM 387 NZ LYS A 24 18.924 4.818 2.889 1.00 0.00 N ATOM 0 H LYS A 24 15.789 0.825 -0.972 1.00 0.00 H new ATOM 0 HA LYS A 24 17.999 2.555 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.998 3.625 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.563 2.406 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.220 4.422 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.462 3.213 1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.314 4.496 -0.445 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.648 5.812 0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.914 3.921 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.925 5.673 1.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.631 5.352 3.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.993 5.270 2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.878 3.842 3.246 1.00 0.00 H new ATOM 401 N LYS A 25 17.979 0.874 1.500 1.00 0.00 N ATOM 402 CA LYS A 25 18.836 0.410 2.599 1.00 0.00 C ATOM 403 C LYS A 25 19.337 1.597 3.425 1.00 0.00 C ATOM 404 O LYS A 25 18.594 2.555 3.662 1.00 0.00 O ATOM 405 CB LYS A 25 20.034 -0.387 2.059 1.00 0.00 C ATOM 406 CG LYS A 25 19.543 -1.474 1.101 1.00 0.00 C ATOM 407 CD LYS A 25 20.656 -2.508 0.881 1.00 0.00 C ATOM 408 CE LYS A 25 21.719 -1.934 -0.068 1.00 0.00 C ATOM 409 NZ LYS A 25 23.025 -1.837 0.640 1.00 0.00 N ATOM 0 H LYS A 25 17.005 0.580 1.572 1.00 0.00 H new ATOM 0 HA LYS A 25 18.240 -0.243 3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.724 0.281 1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.584 -0.838 2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.657 -1.960 1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.252 -1.030 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 21.112 -2.774 1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.237 -3.423 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.818 -2.571 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.412 -0.949 -0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 23.742 -1.448 -0.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 22.927 -1.212 1.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 23.320 -2.783 0.955 1.00 0.00 H new ATOM 423 N ALA A 26 20.590 1.528 3.870 1.00 0.00 N ATOM 424 CA ALA A 26 21.169 2.599 4.675 1.00 0.00 C ATOM 425 C ALA A 26 21.312 3.870 3.852 1.00 0.00 C ATOM 426 O ALA A 26 20.918 4.913 4.333 1.00 0.00 O ATOM 427 CB ALA A 26 22.542 2.185 5.209 1.00 0.00 C ATOM 428 OXT ALA A 26 21.817 3.789 2.750 1.00 0.00 O ATOM 0 H ALA A 26 21.220 0.747 3.688 1.00 0.00 H new ATOM 0 HA ALA A 26 20.499 2.789 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 26 22.959 2.995 5.807 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.438 1.294 5.828 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.208 1.971 4.373 1.00 0.00 H new TER 434 ALA A 26