USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 170 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 ARG N :NH3+ 179:sc= -0.121 (180deg=-0.136) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0414 X(o=-0.041,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.495 -6.104 1.439 1.00 3.25 N ATOM 2 CA ARG A 1 5.232 -5.411 0.389 1.00 74.21 C ATOM 3 C ARG A 1 5.767 -6.399 -0.643 1.00 41.41 C ATOM 4 O ARG A 1 6.319 -6.002 -1.669 1.00 14.30 O ATOM 5 CB ARG A 1 6.386 -4.609 0.991 1.00 24.25 C ATOM 6 CG ARG A 1 6.087 -3.126 1.138 1.00 33.23 C ATOM 7 CD ARG A 1 6.865 -2.513 2.292 1.00 45.24 C ATOM 8 NE ARG A 1 6.235 -1.293 2.790 1.00 22.42 N ATOM 9 CZ ARG A 1 6.786 -0.500 3.701 1.00 4.12 C ATOM 10 NH1 ARG A 1 7.974 -0.795 4.210 1.00 14.31 N ATOM 11 NH2 ARG A 1 6.151 0.593 4.104 1.00 41.41 N ATOM 0 H1 ARG A 1 4.155 -5.413 2.138 1.00 3.25 H new ATOM 0 H2 ARG A 1 3.683 -6.603 1.022 1.00 3.25 H new ATOM 0 H3 ARG A 1 5.120 -6.791 1.907 1.00 3.25 H new ATOM 0 HA ARG A 1 4.546 -4.727 -0.111 1.00 74.21 H new ATOM 0 HB2 ARG A 1 6.631 -5.020 1.970 1.00 24.25 H new ATOM 0 HB3 ARG A 1 7.269 -4.732 0.364 1.00 24.25 H new ATOM 0 HG2 ARG A 1 6.340 -2.609 0.212 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.019 -2.983 1.301 1.00 33.23 H new ATOM 0 HD2 ARG A 1 6.942 -3.238 3.102 1.00 45.24 H new ATOM 0 HD3 ARG A 1 7.881 -2.289 1.966 1.00 45.24 H new ATOM 0 HE ARG A 1 5.321 -1.036 2.417 1.00 22.42 H new ATOM 0 HH11 ARG A 1 8.467 -1.633 3.902 1.00 14.31 H new ATOM 0 HH12 ARG A 1 8.395 -0.184 4.910 1.00 14.31 H new ATOM 0 HH21 ARG A 1 5.238 0.825 3.714 1.00 41.41 H new ATOM 0 HH22 ARG A 1 6.576 1.201 4.804 1.00 41.41 H new ATOM 25 N MET A 2 5.602 -7.687 -0.363 1.00 31.30 N ATOM 26 CA MET A 2 6.069 -8.732 -1.268 1.00 3.14 C ATOM 27 C MET A 2 5.084 -8.938 -2.415 1.00 32.23 C ATOM 28 O MET A 2 5.313 -9.761 -3.302 1.00 74.43 O ATOM 29 CB MET A 2 6.264 -10.045 -0.507 1.00 3.41 C ATOM 30 CG MET A 2 7.715 -10.488 -0.422 1.00 55.14 C ATOM 31 SD MET A 2 7.919 -12.030 0.489 1.00 11.11 S ATOM 32 CE MET A 2 9.605 -11.859 1.072 1.00 21.10 C ATOM 0 H MET A 2 5.149 -8.033 0.483 1.00 31.30 H new ATOM 0 HA MET A 2 7.025 -8.416 -1.685 1.00 3.14 H new ATOM 0 HB2 MET A 2 5.867 -9.933 0.502 1.00 3.41 H new ATOM 0 HB3 MET A 2 5.682 -10.827 -0.994 1.00 3.41 H new ATOM 0 HG2 MET A 2 8.113 -10.611 -1.429 1.00 55.14 H new ATOM 0 HG3 MET A 2 8.302 -9.706 0.060 1.00 55.14 H new ATOM 0 HE1 MET A 2 9.879 -12.738 1.655 1.00 21.10 H new ATOM 0 HE2 MET A 2 10.277 -11.765 0.219 1.00 21.10 H new ATOM 0 HE3 MET A 2 9.685 -10.970 1.697 1.00 21.10 H new ATOM 42 N LEU A 3 3.990 -8.184 -2.392 1.00 22.31 N ATOM 43 CA LEU A 3 2.971 -8.284 -3.430 1.00 71.35 C ATOM 44 C LEU A 3 3.040 -7.091 -4.378 1.00 74.20 C ATOM 45 O LEU A 3 2.652 -7.186 -5.542 1.00 2.13 O ATOM 46 CB LEU A 3 1.579 -8.369 -2.800 1.00 44.15 C ATOM 47 CG LEU A 3 0.398 -8.223 -3.759 1.00 5.43 C ATOM 48 CD1 LEU A 3 0.400 -9.346 -4.784 1.00 2.01 C ATOM 49 CD2 LEU A 3 -0.915 -8.203 -2.990 1.00 15.10 C ATOM 0 H LEU A 3 3.786 -7.497 -1.666 1.00 22.31 H new ATOM 0 HA LEU A 3 3.160 -9.192 -4.003 1.00 71.35 H new ATOM 0 HB2 LEU A 3 1.491 -9.329 -2.290 1.00 44.15 H new ATOM 0 HB3 LEU A 3 1.500 -7.594 -2.037 1.00 44.15 H new ATOM 0 HG LEU A 3 0.500 -7.276 -4.288 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -0.448 -9.225 -5.458 1.00 2.01 H new ATOM 0 HD12 LEU A 3 1.327 -9.314 -5.357 1.00 2.01 H new ATOM 0 HD13 LEU A 3 0.323 -10.306 -4.273 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -1.745 -8.098 -3.689 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -1.025 -9.134 -2.433 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -0.917 -7.363 -2.296 1.00 15.10 H new ATOM 61 N LEU A 4 3.538 -5.968 -3.871 1.00 4.24 N ATOM 62 CA LEU A 4 3.661 -4.756 -4.673 1.00 14.15 C ATOM 63 C LEU A 4 5.018 -4.698 -5.368 1.00 1.42 C ATOM 64 O LEU A 4 5.178 -4.023 -6.385 1.00 3.24 O ATOM 65 CB LEU A 4 3.473 -3.518 -3.794 1.00 30.54 C ATOM 66 CG LEU A 4 4.532 -3.295 -2.714 1.00 62.44 C ATOM 67 CD1 LEU A 4 5.679 -2.455 -3.255 1.00 50.14 C ATOM 68 CD2 LEU A 4 3.915 -2.633 -1.490 1.00 3.25 C ATOM 0 H LEU A 4 3.863 -5.872 -2.909 1.00 4.24 H new ATOM 0 HA LEU A 4 2.883 -4.775 -5.436 1.00 14.15 H new ATOM 0 HB2 LEU A 4 3.450 -2.639 -4.439 1.00 30.54 H new ATOM 0 HB3 LEU A 4 2.498 -3.585 -3.311 1.00 30.54 H new ATOM 0 HG LEU A 4 4.929 -4.266 -2.416 1.00 62.44 H new ATOM 0 HD11 LEU A 4 6.423 -2.307 -2.472 1.00 50.14 H new ATOM 0 HD12 LEU A 4 6.139 -2.968 -4.100 1.00 50.14 H new ATOM 0 HD13 LEU A 4 5.299 -1.487 -3.582 1.00 50.14 H new ATOM 0 HD21 LEU A 4 4.683 -2.482 -0.732 1.00 3.25 H new ATOM 0 HD22 LEU A 4 3.490 -1.670 -1.773 1.00 3.25 H new ATOM 0 HD23 LEU A 4 3.129 -3.272 -1.088 1.00 3.25 H new ATOM 80 N THR A 5 5.992 -5.413 -4.814 1.00 72.32 N ATOM 81 CA THR A 5 7.334 -5.445 -5.381 1.00 1.25 C ATOM 82 C THR A 5 7.346 -6.164 -6.726 1.00 31.42 C ATOM 83 O THR A 5 7.741 -5.608 -7.751 1.00 23.20 O ATOM 84 CB THR A 5 8.329 -6.138 -4.432 1.00 75.33 C ATOM 85 OG1 THR A 5 8.901 -5.178 -3.536 1.00 23.11 O ATOM 86 CG2 THR A 5 9.433 -6.829 -5.217 1.00 41.43 C ATOM 0 H THR A 5 5.876 -5.978 -3.973 1.00 72.32 H new ATOM 0 HA THR A 5 7.641 -4.409 -5.523 1.00 1.25 H new ATOM 0 HB THR A 5 7.787 -6.891 -3.859 1.00 75.33 H new ATOM 0 HG1 THR A 5 9.531 -5.627 -2.935 1.00 23.11 H new ATOM 0 HG21 THR A 5 10.124 -7.311 -4.526 1.00 41.43 H new ATOM 0 HG22 THR A 5 8.996 -7.579 -5.876 1.00 41.43 H new ATOM 0 HG23 THR A 5 9.972 -6.092 -5.813 1.00 41.43 H new ATOM 94 N PRO A 6 6.903 -7.429 -6.724 1.00 1.53 N ATOM 95 CA PRO A 6 6.852 -8.251 -7.937 1.00 21.21 C ATOM 96 C PRO A 6 5.784 -7.775 -8.916 1.00 64.41 C ATOM 97 O PRO A 6 5.885 -8.004 -10.122 1.00 40.14 O ATOM 98 CB PRO A 6 6.507 -9.645 -7.407 1.00 35.44 C ATOM 99 CG PRO A 6 5.797 -9.397 -6.121 1.00 64.23 C ATOM 100 CD PRO A 6 6.416 -8.156 -5.540 1.00 52.34 C ATOM 0 HA PRO A 6 7.787 -8.211 -8.495 1.00 21.21 H new ATOM 0 HB2 PRO A 6 5.876 -10.190 -8.109 1.00 35.44 H new ATOM 0 HB3 PRO A 6 7.405 -10.244 -7.254 1.00 35.44 H new ATOM 0 HG2 PRO A 6 4.728 -9.260 -6.285 1.00 64.23 H new ATOM 0 HG3 PRO A 6 5.909 -10.243 -5.443 1.00 64.23 H new ATOM 0 HD2 PRO A 6 5.688 -7.569 -4.980 1.00 52.34 H new ATOM 0 HD3 PRO A 6 7.228 -8.396 -4.854 1.00 52.34 H new ATOM 108 N LEU A 7 4.760 -7.111 -8.390 1.00 21.35 N ATOM 109 CA LEU A 7 3.673 -6.601 -9.218 1.00 72.14 C ATOM 110 C LEU A 7 3.999 -5.209 -9.749 1.00 45.14 C ATOM 111 O LEU A 7 3.431 -4.765 -10.746 1.00 51.41 O ATOM 112 CB LEU A 7 2.371 -6.561 -8.417 1.00 50.45 C ATOM 113 CG LEU A 7 1.162 -5.953 -9.130 1.00 14.24 C ATOM 114 CD1 LEU A 7 -0.003 -6.931 -9.135 1.00 34.12 C ATOM 115 CD2 LEU A 7 0.758 -4.643 -8.470 1.00 4.22 C ATOM 0 H LEU A 7 4.660 -6.913 -7.394 1.00 21.35 H new ATOM 0 HA LEU A 7 3.550 -7.274 -10.067 1.00 72.14 H new ATOM 0 HB2 LEU A 7 2.119 -7.579 -8.121 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.549 -5.997 -7.501 1.00 50.45 H new ATOM 0 HG LEU A 7 1.440 -5.746 -10.164 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -0.854 -6.481 -9.646 1.00 34.12 H new ATOM 0 HD12 LEU A 7 0.290 -7.844 -9.653 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -0.282 -7.170 -8.109 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.104 -4.224 -8.990 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.499 -4.826 -7.427 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.589 -3.939 -8.519 1.00 4.22 H new ATOM 127 N ALA A 8 4.919 -4.525 -9.077 1.00 64.32 N ATOM 128 CA ALA A 8 5.325 -3.185 -9.483 1.00 74.44 C ATOM 129 C ALA A 8 5.736 -3.157 -10.951 1.00 12.33 C ATOM 130 O ALA A 8 5.616 -2.131 -11.621 1.00 64.31 O ATOM 131 CB ALA A 8 6.463 -2.689 -8.603 1.00 52.52 C ATOM 0 H ALA A 8 5.398 -4.877 -8.248 1.00 64.32 H new ATOM 0 HA ALA A 8 4.470 -2.520 -9.360 1.00 74.44 H new ATOM 0 HB1 ALA A 8 6.756 -1.687 -8.917 1.00 52.52 H new ATOM 0 HB2 ALA A 8 6.134 -2.662 -7.564 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.315 -3.362 -8.696 1.00 52.52 H new ATOM 137 N LYS A 9 6.223 -4.291 -11.445 1.00 54.43 N ATOM 138 CA LYS A 9 6.653 -4.397 -12.834 1.00 4.02 C ATOM 139 C LYS A 9 5.650 -5.203 -13.654 1.00 20.15 C ATOM 140 O LYS A 9 5.467 -4.955 -14.845 1.00 15.54 O ATOM 141 CB LYS A 9 8.035 -5.051 -12.914 1.00 2.30 C ATOM 142 CG LYS A 9 9.169 -4.056 -13.088 1.00 2.15 C ATOM 143 CD LYS A 9 9.812 -3.703 -11.757 1.00 3.21 C ATOM 144 CE LYS A 9 9.885 -2.199 -11.553 1.00 31.04 C ATOM 145 NZ LYS A 9 10.630 -1.842 -10.315 1.00 51.11 N ATOM 0 H LYS A 9 6.330 -5.149 -10.904 1.00 54.43 H new ATOM 0 HA LYS A 9 6.710 -3.390 -13.248 1.00 4.02 H new ATOM 0 HB2 LYS A 9 8.207 -5.630 -12.007 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.048 -5.753 -13.748 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.921 -4.474 -13.757 1.00 2.15 H new ATOM 0 HG3 LYS A 9 8.790 -3.150 -13.561 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.241 -4.154 -10.945 1.00 3.21 H new ATOM 0 HD3 LYS A 9 10.816 -4.126 -11.714 1.00 3.21 H new ATOM 0 HE2 LYS A 9 10.370 -1.739 -12.414 1.00 31.04 H new ATOM 0 HE3 LYS A 9 8.876 -1.790 -11.500 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 10.657 -0.807 -10.212 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 10.153 -2.259 -9.490 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 11.601 -2.209 -10.376 1.00 51.11 H new ATOM 159 N ILE A 10 5.003 -6.166 -13.007 1.00 15.11 N ATOM 160 CA ILE A 10 4.016 -7.005 -13.675 1.00 22.21 C ATOM 161 C ILE A 10 2.966 -6.160 -14.386 1.00 11.20 C ATOM 162 O ILE A 10 2.361 -6.597 -15.365 1.00 24.21 O ATOM 163 CB ILE A 10 3.314 -7.949 -12.681 1.00 31.23 C ATOM 164 CG1 ILE A 10 3.048 -9.307 -13.334 1.00 14.42 C ATOM 165 CG2 ILE A 10 2.015 -7.328 -12.190 1.00 53.45 C ATOM 166 CD1 ILE A 10 4.308 -10.080 -13.655 1.00 5.43 C ATOM 0 H ILE A 10 5.144 -6.385 -12.021 1.00 15.11 H new ATOM 0 HA ILE A 10 4.556 -7.602 -14.410 1.00 22.21 H new ATOM 0 HB ILE A 10 3.969 -8.102 -11.823 1.00 31.23 H new ATOM 0 HG12 ILE A 10 2.424 -9.905 -12.669 1.00 14.42 H new ATOM 0 HG13 ILE A 10 2.481 -9.155 -14.252 1.00 14.42 H new ATOM 0 HG21 ILE A 10 1.530 -8.006 -11.488 1.00 53.45 H new ATOM 0 HG22 ILE A 10 2.229 -6.383 -11.692 1.00 53.45 H new ATOM 0 HG23 ILE A 10 1.354 -7.149 -13.038 1.00 53.45 H new ATOM 0 HD11 ILE A 10 4.044 -11.032 -14.115 1.00 5.43 H new ATOM 0 HD12 ILE A 10 4.924 -9.502 -14.344 1.00 5.43 H new ATOM 0 HD13 ILE A 10 4.866 -10.264 -12.737 1.00 5.43 H new ATOM 178 N ILE A 11 2.756 -4.946 -13.887 1.00 45.23 N ATOM 179 CA ILE A 11 1.779 -4.038 -14.477 1.00 65.15 C ATOM 180 C ILE A 11 2.200 -3.615 -15.881 1.00 2.31 C ATOM 181 O ILE A 11 1.360 -3.414 -16.757 1.00 14.04 O ATOM 182 CB ILE A 11 1.587 -2.779 -13.611 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.918 -2.047 -13.432 1.00 72.33 C ATOM 184 CG2 ILE A 11 0.996 -3.152 -12.259 1.00 10.44 C ATOM 185 CD1 ILE A 11 2.955 -1.147 -12.217 1.00 14.32 C ATOM 0 H ILE A 11 3.248 -4.569 -13.077 1.00 45.23 H new ATOM 0 HA ILE A 11 0.835 -4.581 -14.530 1.00 65.15 H new ATOM 0 HB ILE A 11 0.892 -2.110 -14.119 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.720 -2.782 -13.354 1.00 72.33 H new ATOM 0 HG13 ILE A 11 3.118 -1.450 -14.322 1.00 72.33 H new ATOM 0 HG21 ILE A 11 0.866 -2.252 -11.658 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.029 -3.634 -12.405 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.669 -3.838 -11.744 1.00 10.44 H new ATOM 0 HD11 ILE A 11 3.929 -0.661 -12.154 1.00 14.32 H new ATOM 0 HD12 ILE A 11 2.176 -0.389 -12.302 1.00 14.32 H new ATOM 0 HD13 ILE A 11 2.787 -1.741 -11.319 1.00 14.32 H new ATOM 197 N ALA A 12 3.506 -3.484 -16.088 1.00 34.21 N ATOM 198 CA ALA A 12 4.038 -3.089 -17.385 1.00 21.10 C ATOM 199 C ALA A 12 4.493 -4.306 -18.185 1.00 61.51 C ATOM 200 O ALA A 12 4.717 -4.219 -19.393 1.00 63.12 O ATOM 201 CB ALA A 12 5.190 -2.111 -17.208 1.00 72.21 C ATOM 0 H ALA A 12 4.215 -3.646 -15.373 1.00 34.21 H new ATOM 0 HA ALA A 12 3.241 -2.597 -17.942 1.00 21.10 H new ATOM 0 HB1 ALA A 12 5.578 -1.825 -18.186 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.836 -1.223 -16.684 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.983 -2.584 -16.628 1.00 72.21 H new ATOM 207 N HIS A 13 4.628 -5.439 -17.503 1.00 31.40 N ATOM 208 CA HIS A 13 5.057 -6.674 -18.151 1.00 35.20 C ATOM 209 C HIS A 13 3.921 -7.282 -18.968 1.00 2.41 C ATOM 210 O HIS A 13 4.128 -7.741 -20.091 1.00 61.44 O ATOM 211 CB HIS A 13 5.546 -7.679 -17.108 1.00 23.13 C ATOM 212 CG HIS A 13 6.329 -8.815 -17.690 1.00 32.54 C ATOM 213 ND1 HIS A 13 5.956 -10.135 -17.553 1.00 0.51 N ATOM 214 CD2 HIS A 13 7.470 -8.822 -18.419 1.00 53.03 C ATOM 215 CE1 HIS A 13 6.834 -10.905 -18.170 1.00 52.41 C ATOM 216 NE2 HIS A 13 7.763 -10.132 -18.704 1.00 31.34 N ATOM 0 H HIS A 13 4.447 -5.528 -16.503 1.00 31.40 H new ATOM 0 HA HIS A 13 5.878 -6.435 -18.826 1.00 35.20 H new ATOM 0 HB2 HIS A 13 6.165 -7.159 -16.377 1.00 23.13 H new ATOM 0 HB3 HIS A 13 4.686 -8.079 -16.570 1.00 23.13 H new ATOM 0 HD2 HIS A 13 8.043 -7.957 -18.720 1.00 53.03 H new ATOM 0 HE1 HIS A 13 6.799 -11.983 -18.228 1.00 52.41 H new ATOM 0 HE2 HIS A 13 8.567 -10.456 -19.241 1.00 31.34 H new ATOM 224 N ILE A 14 2.722 -7.283 -18.395 1.00 61.11 N ATOM 225 CA ILE A 14 1.554 -7.834 -19.070 1.00 73.32 C ATOM 226 C ILE A 14 1.187 -7.007 -20.298 1.00 5.44 C ATOM 227 O ILE A 14 0.760 -7.549 -21.319 1.00 20.14 O ATOM 228 CB ILE A 14 0.338 -7.900 -18.128 1.00 10.22 C ATOM 229 CG1 ILE A 14 0.005 -6.506 -17.591 1.00 32.20 C ATOM 230 CG2 ILE A 14 0.607 -8.864 -16.982 1.00 41.14 C ATOM 231 CD1 ILE A 14 -0.784 -6.528 -16.301 1.00 54.11 C ATOM 0 H ILE A 14 2.534 -6.908 -17.465 1.00 61.11 H new ATOM 0 HA ILE A 14 1.818 -8.845 -19.381 1.00 73.32 H new ATOM 0 HB ILE A 14 -0.520 -8.267 -18.692 1.00 10.22 H new ATOM 0 HG12 ILE A 14 0.932 -5.956 -17.431 1.00 32.20 H new ATOM 0 HG13 ILE A 14 -0.563 -5.961 -18.345 1.00 32.20 H new ATOM 0 HG21 ILE A 14 -0.262 -8.900 -16.325 1.00 41.14 H new ATOM 0 HG22 ILE A 14 0.801 -9.859 -17.382 1.00 41.14 H new ATOM 0 HG23 ILE A 14 1.475 -8.525 -16.417 1.00 41.14 H new ATOM 0 HD11 ILE A 14 -0.984 -5.506 -15.979 1.00 54.11 H new ATOM 0 HD12 ILE A 14 -1.728 -7.049 -16.461 1.00 54.11 H new ATOM 0 HD13 ILE A 14 -0.210 -7.045 -15.532 1.00 54.11 H new ATOM 243 N ARG A 15 1.357 -5.693 -20.192 1.00 64.20 N ATOM 244 CA ARG A 15 1.045 -4.792 -21.294 1.00 31.31 C ATOM 245 C ARG A 15 2.174 -4.777 -22.322 1.00 4.10 C ATOM 246 O ARG A 15 2.001 -4.293 -23.439 1.00 63.10 O ATOM 247 CB ARG A 15 0.802 -3.376 -20.769 1.00 72.34 C ATOM 248 CG ARG A 15 2.074 -2.647 -20.367 1.00 53.11 C ATOM 249 CD ARG A 15 1.766 -1.339 -19.658 1.00 4.22 C ATOM 250 NE ARG A 15 2.903 -0.421 -19.684 1.00 14.14 N ATOM 251 CZ ARG A 15 3.279 0.253 -20.765 1.00 33.52 C ATOM 252 NH1 ARG A 15 2.612 0.114 -21.902 1.00 73.40 N ATOM 253 NH2 ARG A 15 4.324 1.068 -20.710 1.00 51.14 N ATOM 0 H ARG A 15 1.709 -5.229 -19.354 1.00 64.20 H new ATOM 0 HA ARG A 15 0.139 -5.154 -21.780 1.00 31.31 H new ATOM 0 HB2 ARG A 15 0.289 -2.797 -21.536 1.00 72.34 H new ATOM 0 HB3 ARG A 15 0.135 -3.427 -19.908 1.00 72.34 H new ATOM 0 HG2 ARG A 15 2.669 -3.285 -19.713 1.00 53.11 H new ATOM 0 HG3 ARG A 15 2.676 -2.448 -21.253 1.00 53.11 H new ATOM 0 HD2 ARG A 15 0.906 -0.864 -20.130 1.00 4.22 H new ATOM 0 HD3 ARG A 15 1.489 -1.544 -18.624 1.00 4.22 H new ATOM 0 HE ARG A 15 3.437 -0.291 -18.825 1.00 14.14 H new ATOM 0 HH11 ARG A 15 1.808 -0.512 -21.948 1.00 73.40 H new ATOM 0 HH12 ARG A 15 2.903 0.633 -22.731 1.00 73.40 H new ATOM 0 HH21 ARG A 15 4.840 1.178 -19.837 1.00 51.14 H new ATOM 0 HH22 ARG A 15 4.612 1.585 -21.541 1.00 51.14 H new ATOM 267 N GLU A 16 3.327 -5.311 -21.933 1.00 75.33 N ATOM 268 CA GLU A 16 4.484 -5.358 -22.821 1.00 44.22 C ATOM 269 C GLU A 16 4.597 -6.722 -23.496 1.00 55.11 C ATOM 270 O GLU A 16 5.152 -6.841 -24.588 1.00 15.12 O ATOM 271 CB GLU A 16 5.765 -5.054 -22.042 1.00 71.22 C ATOM 272 CG GLU A 16 7.034 -5.273 -22.848 1.00 42.34 C ATOM 273 CD GLU A 16 8.223 -4.523 -22.280 1.00 23.10 C ATOM 274 OE1 GLU A 16 8.509 -4.687 -21.076 1.00 54.33 O ATOM 275 OE2 GLU A 16 8.868 -3.771 -23.042 1.00 4.33 O ATOM 0 H GLU A 16 3.486 -5.717 -21.011 1.00 75.33 H new ATOM 0 HA GLU A 16 4.349 -4.600 -23.593 1.00 44.22 H new ATOM 0 HB2 GLU A 16 5.736 -4.019 -21.701 1.00 71.22 H new ATOM 0 HB3 GLU A 16 5.797 -5.683 -21.152 1.00 71.22 H new ATOM 0 HG2 GLU A 16 7.262 -6.339 -22.877 1.00 42.34 H new ATOM 0 HG3 GLU A 16 6.866 -4.954 -23.877 1.00 42.34 H new ATOM 282 N ILE A 17 4.067 -7.746 -22.837 1.00 22.12 N ATOM 283 CA ILE A 17 4.107 -9.102 -23.373 1.00 61.13 C ATOM 284 C ILE A 17 2.876 -9.393 -24.224 1.00 61.54 C ATOM 285 O ILE A 17 2.950 -10.131 -25.206 1.00 3.41 O ATOM 286 CB ILE A 17 4.199 -10.149 -22.247 1.00 61.44 C ATOM 287 CG1 ILE A 17 2.961 -10.077 -21.351 1.00 74.43 C ATOM 288 CG2 ILE A 17 5.465 -9.939 -21.431 1.00 61.53 C ATOM 289 CD1 ILE A 17 1.906 -11.104 -21.694 1.00 51.33 C ATOM 0 H ILE A 17 3.605 -7.664 -21.931 1.00 22.12 H new ATOM 0 HA ILE A 17 4.999 -9.170 -23.995 1.00 61.13 H new ATOM 0 HB ILE A 17 4.241 -11.141 -22.696 1.00 61.44 H new ATOM 0 HG12 ILE A 17 3.265 -10.213 -20.313 1.00 74.43 H new ATOM 0 HG13 ILE A 17 2.525 -9.081 -21.427 1.00 74.43 H new ATOM 0 HG21 ILE A 17 5.516 -10.686 -20.639 1.00 61.53 H new ATOM 0 HG22 ILE A 17 6.336 -10.037 -22.079 1.00 61.53 H new ATOM 0 HG23 ILE A 17 5.452 -8.943 -20.989 1.00 61.53 H new ATOM 0 HD11 ILE A 17 1.058 -10.994 -21.018 1.00 51.33 H new ATOM 0 HD12 ILE A 17 1.573 -10.955 -22.721 1.00 51.33 H new ATOM 0 HD13 ILE A 17 2.325 -12.105 -21.590 1.00 51.33 H new ATOM 301 N ALA A 18 1.747 -8.807 -23.842 1.00 13.23 N ATOM 302 CA ALA A 18 0.501 -9.001 -24.572 1.00 22.32 C ATOM 303 C ALA A 18 -0.057 -7.671 -25.070 1.00 34.24 C ATOM 304 O ALA A 18 -1.241 -7.562 -25.385 1.00 61.34 O ATOM 305 CB ALA A 18 -0.522 -9.708 -23.695 1.00 62.43 C ATOM 0 H ALA A 18 1.669 -8.194 -23.031 1.00 13.23 H new ATOM 0 HA ALA A 18 0.712 -9.625 -25.440 1.00 22.32 H new ATOM 0 HB1 ALA A 18 -1.447 -9.846 -24.254 1.00 62.43 H new ATOM 0 HB2 ALA A 18 -0.132 -10.680 -23.393 1.00 62.43 H new ATOM 0 HB3 ALA A 18 -0.720 -9.105 -22.809 1.00 62.43 H new ATOM 311 N GLY A 19 0.806 -6.662 -25.137 1.00 53.23 N ATOM 312 CA GLY A 19 0.380 -5.352 -25.596 1.00 24.31 C ATOM 313 C GLY A 19 1.460 -4.633 -26.379 1.00 54.33 C ATOM 314 O GLY A 19 1.218 -4.155 -27.488 1.00 34.04 O ATOM 0 H GLY A 19 1.791 -6.728 -24.882 1.00 53.23 H new ATOM 0 HA2 GLY A 19 -0.507 -5.460 -26.221 1.00 24.31 H new ATOM 0 HA3 GLY A 19 0.093 -4.745 -24.737 1.00 24.31 H new TER 318 GLY A 19