USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 196 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 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -2.23! K(o=-2.2!,f=-0.65) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= -0.0184 (180deg=-0.165) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 1.32 (180deg=1.26) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -13.905 10.947 3.905 1.00 0.00 N ATOM 2 CA PRO A 1 -14.299 10.389 2.622 1.00 0.00 C ATOM 3 C PRO A 1 -14.907 9.020 2.859 1.00 0.00 C ATOM 4 O PRO A 1 -15.031 8.601 4.005 1.00 0.00 O ATOM 5 CB PRO A 1 -13.047 10.250 1.761 1.00 0.00 C ATOM 6 CG PRO A 1 -11.929 10.322 2.749 1.00 0.00 C ATOM 7 CD PRO A 1 -12.417 11.231 3.851 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.117 10.293 4.659 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.425 11.803 4.097 1.00 0.00 H new ATOM 0 HA PRO A 1 -15.025 11.030 2.123 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.039 9.307 1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -12.979 11.047 1.021 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -11.684 9.333 3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.024 10.717 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -11.930 11.009 4.801 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -12.215 12.279 3.627 1.00 0.00 H new ATOM 17 N MET A 2 -15.300 8.334 1.802 1.00 0.00 N ATOM 18 CA MET A 2 -15.795 6.969 1.928 1.00 0.00 C ATOM 19 C MET A 2 -14.625 6.012 1.866 1.00 0.00 C ATOM 20 O MET A 2 -14.565 5.031 2.602 1.00 0.00 O ATOM 21 CB MET A 2 -16.810 6.625 0.836 1.00 0.00 C ATOM 22 CG MET A 2 -18.120 7.383 0.926 1.00 0.00 C ATOM 23 SD MET A 2 -19.263 6.951 -0.404 1.00 0.00 S ATOM 24 CE MET A 2 -20.641 8.038 -0.024 1.00 0.00 C ATOM 0 H MET A 2 -15.288 8.695 0.848 1.00 0.00 H new ATOM 0 HA MET A 2 -16.307 6.879 2.886 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.358 6.822 -0.136 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.021 5.556 0.879 1.00 0.00 H new ATOM 0 HG2 MET A 2 -18.591 7.175 1.887 1.00 0.00 H new ATOM 0 HG3 MET A 2 -17.919 8.454 0.894 1.00 0.00 H new ATOM 0 HE1 MET A 2 -21.433 7.891 -0.758 1.00 0.00 H new ATOM 0 HE2 MET A 2 -21.021 7.809 0.971 1.00 0.00 H new ATOM 0 HE3 MET A 2 -20.306 9.075 -0.055 1.00 0.00 H new ATOM 34 N ALA A 3 -13.690 6.314 1.002 1.00 0.00 N ATOM 35 CA ALA A 3 -12.499 5.517 0.865 1.00 0.00 C ATOM 36 C ALA A 3 -11.485 5.955 1.894 1.00 0.00 C ATOM 37 O ALA A 3 -10.779 6.945 1.696 1.00 0.00 O ATOM 38 CB ALA A 3 -11.917 5.639 -0.538 1.00 0.00 C ATOM 0 H ALA A 3 -13.733 7.118 0.375 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.755 4.470 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.018 5.027 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -12.651 5.297 -1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -11.665 6.680 -0.738 1.00 0.00 H new ATOM 44 N ARG A 4 -11.450 5.273 3.017 1.00 0.00 N ATOM 45 CA ARG A 4 -10.511 5.652 4.054 1.00 0.00 C ATOM 46 C ARG A 4 -9.225 4.867 3.918 1.00 0.00 C ATOM 47 O ARG A 4 -8.138 5.369 4.204 1.00 0.00 O ATOM 48 CB ARG A 4 -11.091 5.555 5.494 1.00 0.00 C ATOM 49 CG ARG A 4 -11.224 4.157 6.120 1.00 0.00 C ATOM 50 CD ARG A 4 -12.222 3.261 5.415 1.00 0.00 C ATOM 51 NE ARG A 4 -13.579 3.820 5.398 1.00 0.00 N ATOM 52 CZ ARG A 4 -14.691 3.094 5.197 1.00 0.00 C ATOM 53 NH1 ARG A 4 -14.599 1.773 4.992 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 -15.883 3.685 5.184 1.00 0.00 N ATOM 0 H ARG A 4 -12.044 4.473 3.235 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.297 6.710 3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.462 6.157 6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -12.079 6.015 5.489 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.248 3.672 6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.520 4.264 7.164 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.891 3.093 4.390 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.241 2.289 5.908 1.00 0.00 H new ATOM 0 HE ARG A 4 -13.684 4.823 5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.685 1.320 4.989 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -15.443 1.221 4.839 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -15.954 4.692 5.327 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.725 3.131 5.031 1.00 0.00 H new ATOM 68 N ASN A 5 -9.343 3.653 3.435 1.00 0.00 N ATOM 69 CA ASN A 5 -8.193 2.800 3.260 1.00 0.00 C ATOM 70 C ASN A 5 -7.998 2.563 1.785 1.00 0.00 C ATOM 71 O ASN A 5 -8.525 1.608 1.214 1.00 0.00 O ATOM 72 CB ASN A 5 -8.351 1.456 3.986 1.00 0.00 C ATOM 73 CG ASN A 5 -7.084 0.595 3.936 1.00 0.00 C ATOM 74 OD1 ASN A 5 -7.156 -0.628 3.807 1.00 0.00 O ATOM 75 ND2 ASN A 5 -5.927 1.200 4.110 1.00 0.00 N ATOM 0 H ASN A 5 -10.229 3.233 3.155 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.325 3.297 3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.617 1.641 5.027 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.177 0.903 3.539 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.066 0.654 4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.892 2.214 4.214 1.00 0.00 H new ATOM 82 N LYS A 6 -7.332 3.480 1.152 1.00 0.00 N ATOM 83 CA LYS A 6 -7.092 3.393 -0.255 1.00 0.00 C ATOM 84 C LYS A 6 -5.914 2.458 -0.521 1.00 0.00 C ATOM 85 O LYS A 6 -4.888 2.549 0.154 1.00 0.00 O ATOM 86 CB LYS A 6 -6.799 4.787 -0.805 1.00 0.00 C ATOM 87 CG LYS A 6 -7.905 5.793 -0.520 1.00 0.00 C ATOM 88 CD LYS A 6 -7.572 7.149 -1.094 1.00 0.00 C ATOM 89 CE LYS A 6 -8.681 8.157 -0.826 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.377 9.477 -1.410 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.940 4.310 1.597 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.974 2.992 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.867 5.151 -0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.647 4.720 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.843 5.436 -0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.054 5.878 0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.639 7.509 -0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.411 7.061 -2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.618 7.784 -1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.826 8.260 0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.156 10.135 -1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.496 9.845 -0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.264 9.383 -2.440 1.00 0.00 H new ATOM 104 N PRO A 7 -6.025 1.553 -1.516 1.00 0.00 N ATOM 105 CA PRO A 7 -4.929 0.624 -1.878 1.00 0.00 C ATOM 106 C PRO A 7 -3.676 1.382 -2.332 1.00 0.00 C ATOM 107 O PRO A 7 -2.580 0.843 -2.364 1.00 0.00 O ATOM 108 CB PRO A 7 -5.510 -0.184 -3.048 1.00 0.00 C ATOM 109 CG PRO A 7 -6.988 -0.047 -2.913 1.00 0.00 C ATOM 110 CD PRO A 7 -7.226 1.323 -2.350 1.00 0.00 C ATOM 0 HA PRO A 7 -4.617 0.007 -1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.163 0.203 -4.006 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.204 -1.229 -2.997 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.480 -0.163 -3.878 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.393 -0.815 -2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.321 2.072 -3.136 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.141 1.363 -1.760 1.00 0.00 H new ATOM 118 N LYS A 8 -3.873 2.639 -2.665 1.00 0.00 N ATOM 119 CA LYS A 8 -2.821 3.535 -3.090 1.00 0.00 C ATOM 120 C LYS A 8 -1.834 3.801 -1.945 1.00 0.00 C ATOM 121 O LYS A 8 -0.621 3.753 -2.139 1.00 0.00 O ATOM 122 CB LYS A 8 -3.436 4.850 -3.559 1.00 0.00 C ATOM 123 CG LYS A 8 -4.481 4.685 -4.661 1.00 0.00 C ATOM 124 CD LYS A 8 -5.092 6.018 -5.070 1.00 0.00 C ATOM 125 CE LYS A 8 -4.054 6.945 -5.677 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.626 8.243 -6.068 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.794 3.077 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.275 3.070 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.897 5.349 -2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.642 5.503 -3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.021 4.215 -5.530 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.269 4.015 -4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.893 5.847 -5.789 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.542 6.495 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.250 7.106 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.610 6.468 -6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.881 8.842 -6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.376 8.094 -6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.026 8.712 -5.231 1.00 0.00 H new ATOM 140 N ILE A 9 -2.353 4.035 -0.738 1.00 0.00 N ATOM 141 CA ILE A 9 -1.480 4.328 0.397 1.00 0.00 C ATOM 142 C ILE A 9 -0.855 3.029 0.911 1.00 0.00 C ATOM 143 O ILE A 9 0.291 3.011 1.376 1.00 0.00 O ATOM 144 CB ILE A 9 -2.207 5.137 1.543 1.00 0.00 C ATOM 145 CG1 ILE A 9 -1.238 5.518 2.676 1.00 0.00 C ATOM 146 CG2 ILE A 9 -3.403 4.393 2.106 1.00 0.00 C ATOM 147 CD1 ILE A 9 -0.119 6.448 2.253 1.00 0.00 C ATOM 0 H ILE A 9 -3.350 4.028 -0.525 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.684 4.986 0.048 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.573 6.053 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.804 5.991 3.479 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.802 4.607 3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.867 4.991 2.890 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.126 4.212 1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.076 3.440 2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.517 6.666 3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.475 5.972 1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.543 7.377 1.870 1.00 0.00 H new ATOM 159 N LEU A 10 -1.599 1.931 0.757 1.00 0.00 N ATOM 160 CA LEU A 10 -1.100 0.608 1.101 1.00 0.00 C ATOM 161 C LEU A 10 0.091 0.275 0.224 1.00 0.00 C ATOM 162 O LEU A 10 1.102 -0.202 0.700 1.00 0.00 O ATOM 163 CB LEU A 10 -2.189 -0.457 0.947 1.00 0.00 C ATOM 164 CG LEU A 10 -3.373 -0.365 1.913 1.00 0.00 C ATOM 165 CD1 LEU A 10 -4.395 -1.449 1.603 1.00 0.00 C ATOM 166 CD2 LEU A 10 -2.891 -0.493 3.353 1.00 0.00 C ATOM 0 H LEU A 10 -2.552 1.938 0.394 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.793 0.615 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.574 -0.407 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.727 -1.437 1.065 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.848 0.608 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.231 -1.371 2.298 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.759 -1.325 0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.929 -2.429 1.705 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.743 -0.426 4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.396 -1.455 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.188 0.310 3.574 1.00 0.00 H new ATOM 178 N LYS A 11 -0.041 0.576 -1.059 1.00 0.00 N ATOM 179 CA LYS A 11 1.028 0.391 -2.029 1.00 0.00 C ATOM 180 C LYS A 11 2.281 1.146 -1.582 1.00 0.00 C ATOM 181 O LYS A 11 3.398 0.600 -1.606 1.00 0.00 O ATOM 182 CB LYS A 11 0.574 0.913 -3.395 1.00 0.00 C ATOM 183 CG LYS A 11 1.622 0.833 -4.488 1.00 0.00 C ATOM 184 CD LYS A 11 1.119 1.481 -5.761 1.00 0.00 C ATOM 185 CE LYS A 11 2.150 1.432 -6.874 1.00 0.00 C ATOM 186 NZ LYS A 11 3.400 2.145 -6.527 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.898 0.958 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 11 1.262 -0.671 -2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.303 0.348 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.262 1.952 -3.286 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.536 1.327 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.875 -0.210 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.209 0.978 -6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.854 2.519 -5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.382 0.392 -7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.725 1.871 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.991 2.242 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.170 3.089 -6.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.918 1.605 -5.805 1.00 0.00 H new ATOM 200 N ARG A 12 2.081 2.383 -1.145 1.00 0.00 N ATOM 201 CA ARG A 12 3.174 3.220 -0.698 1.00 0.00 C ATOM 202 C ARG A 12 3.895 2.608 0.482 1.00 0.00 C ATOM 203 O ARG A 12 5.109 2.411 0.429 1.00 0.00 O ATOM 204 CB ARG A 12 2.719 4.628 -0.344 1.00 0.00 C ATOM 205 CG ARG A 12 2.171 5.424 -1.507 1.00 0.00 C ATOM 206 CD ARG A 12 1.966 6.871 -1.109 1.00 0.00 C ATOM 207 NE ARG A 12 3.225 7.482 -0.658 1.00 0.00 N ATOM 208 CZ ARG A 12 3.333 8.531 0.164 1.00 0.00 C ATOM 209 NH1 ARG A 12 2.246 9.131 0.642 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 4.539 8.968 0.508 1.00 0.00 N ATOM 0 H ARG A 12 1.164 2.826 -1.093 1.00 0.00 H new ATOM 0 HA ARG A 12 3.864 3.289 -1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.953 4.565 0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.561 5.170 0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.859 5.367 -2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.225 4.994 -1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.570 7.431 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.224 6.930 -0.313 1.00 0.00 H new ATOM 0 HE ARG A 12 4.092 7.069 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.320 8.791 0.382 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.339 9.931 1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.372 8.504 0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.632 9.768 1.134 1.00 0.00 H new ATOM 224 N ILE A 13 3.164 2.266 1.524 1.00 0.00 N ATOM 225 CA ILE A 13 3.797 1.714 2.704 1.00 0.00 C ATOM 226 C ILE A 13 4.446 0.352 2.386 1.00 0.00 C ATOM 227 O ILE A 13 5.538 0.036 2.879 1.00 0.00 O ATOM 228 CB ILE A 13 2.843 1.659 3.943 1.00 0.00 C ATOM 229 CG1 ILE A 13 3.627 1.288 5.207 1.00 0.00 C ATOM 230 CG2 ILE A 13 1.679 0.698 3.721 1.00 0.00 C ATOM 231 CD1 ILE A 13 2.800 1.309 6.471 1.00 0.00 C ATOM 0 H ILE A 13 2.150 2.358 1.579 1.00 0.00 H new ATOM 0 HA ILE A 13 4.594 2.398 2.996 1.00 0.00 H new ATOM 0 HB ILE A 13 2.417 2.653 4.077 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.052 0.292 5.079 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.462 1.979 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.041 0.689 4.605 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.099 1.023 2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.065 -0.306 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.426 1.035 7.320 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.396 2.310 6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.980 0.597 6.381 1.00 0.00 H new ATOM 243 N LEU A 14 3.822 -0.401 1.484 1.00 0.00 N ATOM 244 CA LEU A 14 4.370 -1.666 1.027 1.00 0.00 C ATOM 245 C LEU A 14 5.613 -1.459 0.171 1.00 0.00 C ATOM 246 O LEU A 14 6.424 -2.374 0.038 1.00 0.00 O ATOM 247 CB LEU A 14 3.333 -2.513 0.277 1.00 0.00 C ATOM 248 CG LEU A 14 2.177 -3.073 1.115 1.00 0.00 C ATOM 249 CD1 LEU A 14 1.191 -3.816 0.232 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.705 -3.995 2.203 1.00 0.00 C ATOM 0 H LEU A 14 2.931 -0.151 1.055 1.00 0.00 H new ATOM 0 HA LEU A 14 4.658 -2.219 1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.912 -1.907 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.850 -3.349 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 14 1.661 -2.237 1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.378 -4.206 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.787 -3.134 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.699 -4.642 -0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.871 -4.383 2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.245 -4.824 1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.378 -3.439 2.856 1.00 0.00 H new ATOM 262 N ALA A 15 5.777 -0.260 -0.401 1.00 0.00 N ATOM 263 CA ALA A 15 6.983 0.046 -1.169 1.00 0.00 C ATOM 264 C ALA A 15 8.187 0.129 -0.238 1.00 0.00 C ATOM 265 O ALA A 15 9.323 -0.061 -0.653 1.00 0.00 O ATOM 266 CB ALA A 15 6.821 1.329 -1.975 1.00 0.00 C ATOM 0 H ALA A 15 5.100 0.501 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 15 7.149 -0.761 -1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.736 1.526 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.988 1.220 -2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.622 2.161 -1.299 1.00 0.00 H new ATOM 272 N LYS A 16 7.923 0.411 1.020 1.00 0.00 N ATOM 273 CA LYS A 16 8.956 0.438 2.026 1.00 0.00 C ATOM 274 C LYS A 16 9.087 -0.951 2.672 1.00 0.00 C ATOM 275 O LYS A 16 10.175 -1.529 2.709 1.00 0.00 O ATOM 276 CB LYS A 16 8.645 1.490 3.100 1.00 0.00 C ATOM 277 CG LYS A 16 9.737 1.624 4.160 1.00 0.00 C ATOM 278 CD LYS A 16 9.374 2.620 5.259 1.00 0.00 C ATOM 279 CE LYS A 16 8.171 2.158 6.083 1.00 0.00 C ATOM 280 NZ LYS A 16 7.863 3.092 7.190 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.990 0.627 1.370 1.00 0.00 H new ATOM 0 HA LYS A 16 9.899 0.706 1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.498 2.456 2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.706 1.231 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.925 0.648 4.608 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.665 1.939 3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.231 2.760 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.155 3.589 4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.301 2.067 5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.370 1.167 6.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.041 2.741 7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.684 3.160 7.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.647 4.032 6.801 1.00 0.00 H new ATOM 294 N ILE A 17 7.956 -1.477 3.152 1.00 0.00 N ATOM 295 CA ILE A 17 7.904 -2.763 3.874 1.00 0.00 C ATOM 296 C ILE A 17 8.434 -3.927 3.030 1.00 0.00 C ATOM 297 O ILE A 17 9.270 -4.715 3.488 1.00 0.00 O ATOM 298 CB ILE A 17 6.454 -3.090 4.365 1.00 0.00 C ATOM 299 CG1 ILE A 17 5.956 -2.010 5.341 1.00 0.00 C ATOM 300 CG2 ILE A 17 6.387 -4.474 5.023 1.00 0.00 C ATOM 301 CD1 ILE A 17 4.525 -2.209 5.807 1.00 0.00 C ATOM 0 H ILE A 17 7.046 -1.026 3.053 1.00 0.00 H new ATOM 0 HA ILE A 17 8.555 -2.647 4.741 1.00 0.00 H new ATOM 0 HB ILE A 17 5.803 -3.100 3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.611 -1.992 6.212 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.038 -1.035 4.860 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.367 -4.671 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.688 -5.234 4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.058 -4.502 5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.250 -1.407 6.492 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.857 -2.196 4.946 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.439 -3.168 6.318 1.00 0.00 H new ATOM 313 N PHE A 18 7.981 -4.028 1.818 1.00 0.00 N ATOM 314 CA PHE A 18 8.372 -5.112 0.965 1.00 0.00 C ATOM 315 C PHE A 18 9.560 -4.657 0.134 1.00 0.00 C ATOM 316 O PHE A 18 9.511 -3.599 -0.498 1.00 0.00 O ATOM 317 CB PHE A 18 7.185 -5.503 0.069 1.00 0.00 C ATOM 318 CG PHE A 18 7.361 -6.778 -0.701 1.00 0.00 C ATOM 319 CD1 PHE A 18 6.889 -7.970 -0.188 1.00 0.00 C ATOM 320 CD2 PHE A 18 7.984 -6.788 -1.933 1.00 0.00 C ATOM 321 CE1 PHE A 18 7.034 -9.144 -0.887 1.00 0.00 C ATOM 322 CE2 PHE A 18 8.135 -7.961 -2.635 1.00 0.00 C ATOM 323 CZ PHE A 18 7.659 -9.140 -2.113 1.00 0.00 C ATOM 0 H PHE A 18 7.333 -3.366 1.392 1.00 0.00 H new ATOM 0 HA PHE A 18 8.659 -5.987 1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.294 -5.593 0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 18 7.001 -4.693 -0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.400 -7.980 0.775 1.00 0.00 H new ATOM 0 HD2 PHE A 18 8.357 -5.864 -2.350 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.658 -10.069 -0.475 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.627 -7.956 -3.596 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.775 -10.062 -2.664 1.00 0.00 H new ATOM 333 N LYS A 19 10.620 -5.409 0.157 1.00 0.00 N ATOM 334 CA LYS A 19 11.798 -5.078 -0.580 1.00 0.00 C ATOM 335 C LYS A 19 12.092 -6.151 -1.623 1.00 0.00 C ATOM 336 O LYS A 19 12.779 -7.148 -1.320 1.00 0.00 O ATOM 337 CB LYS A 19 13.022 -4.785 0.345 1.00 0.00 C ATOM 338 CG LYS A 19 13.357 -5.856 1.403 1.00 0.00 C ATOM 339 CD LYS A 19 12.436 -5.832 2.629 1.00 0.00 C ATOM 340 CE LYS A 19 12.627 -4.573 3.471 1.00 0.00 C ATOM 341 NZ LYS A 19 11.753 -4.578 4.663 1.00 0.00 N1+ ATOM 342 OXT LYS A 19 11.618 -6.010 -2.777 1.00 0.00 O ATOM 0 H LYS A 19 10.690 -6.275 0.692 1.00 0.00 H new ATOM 0 HA LYS A 19 11.609 -4.144 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.900 -4.642 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.842 -3.841 0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.301 -6.841 0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.387 -5.717 1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.398 -5.894 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.630 -6.711 3.244 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.669 -4.498 3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.412 -3.693 2.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.969 -3.751 5.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.758 -4.539 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.917 -5.447 5.210 1.00 0.00 H new TER 356 LYS A 19