USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 9 LYS NZ :NH3+ -105:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0.011) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.574 F(o=-2.4,f=-0.57) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 3.067 1.164 -1.239 1.00 0.00 C ATOM 4 O LYS A 1 4.272 0.956 -1.365 1.00 0.00 O ATOM 5 CB LYS A 1 1.121 0.012 -2.443 1.00 0.00 C ATOM 6 CG LYS A 1 1.447 -1.125 -3.414 1.00 0.00 C ATOM 7 CD LYS A 1 0.402 -2.239 -3.324 1.00 0.00 C ATOM 8 CE LYS A 1 0.921 -3.530 -3.961 1.00 0.00 C ATOM 9 NZ LYS A 1 0.155 -3.848 -5.186 1.00 0.00 N ATOM 0 H1 LYS A 1 0.649 -0.790 -0.001 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.981 -0.108 0.799 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.808 0.898 0.095 1.00 0.00 H new ATOM 0 HA LYS A 1 2.655 -0.917 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.092 -0.085 -2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.194 0.969 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.485 -0.739 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.434 -1.528 -3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.148 -2.421 -2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.514 -1.925 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.978 -3.423 -4.204 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.839 -4.352 -3.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.520 -4.727 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.849 -3.970 -4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.255 -3.071 -5.870 1.00 0.00 H new ATOM 23 N ASN A 2 2.523 2.363 -1.089 1.00 0.00 N ATOM 24 CA ASN A 2 3.347 3.560 -1.064 1.00 0.00 C ATOM 25 C ASN A 2 3.747 3.928 -2.494 1.00 0.00 C ATOM 26 O ASN A 2 4.470 4.900 -2.710 1.00 0.00 O ATOM 27 CB ASN A 2 4.628 3.330 -0.259 1.00 0.00 C ATOM 28 CG ASN A 2 5.077 4.617 0.435 1.00 0.00 C ATOM 29 OD1 ASN A 2 5.790 5.437 -0.121 1.00 0.00 O ATOM 30 ND2 ASN A 2 4.622 4.749 1.678 1.00 0.00 N ATOM 0 H ASN A 2 1.523 2.531 -0.984 1.00 0.00 H new ATOM 0 HA ASN A 2 2.768 4.359 -0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.460 2.551 0.485 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.418 2.974 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.866 5.574 2.226 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.029 4.025 2.084 1.00 0.00 H new ATOM 37 N LEU A 3 3.259 3.133 -3.435 1.00 0.00 N ATOM 38 CA LEU A 3 3.557 3.363 -4.838 1.00 0.00 C ATOM 39 C LEU A 3 4.894 2.705 -5.187 1.00 0.00 C ATOM 40 O LEU A 3 5.282 2.659 -6.353 1.00 0.00 O ATOM 41 CB LEU A 3 3.506 4.858 -5.158 1.00 0.00 C ATOM 42 CG LEU A 3 2.757 5.246 -6.435 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.431 4.645 -7.670 1.00 0.00 C ATOM 44 CD2 LEU A 3 1.280 4.859 -6.342 1.00 0.00 C ATOM 0 H LEU A 3 2.659 2.328 -3.253 1.00 0.00 H new ATOM 0 HA LEU A 3 2.799 2.899 -5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.042 5.374 -4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.528 5.228 -5.234 1.00 0.00 H new ATOM 0 HG LEU A 3 2.800 6.330 -6.541 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.879 4.936 -8.564 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.455 5.012 -7.740 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.440 3.558 -7.587 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.770 5.145 -7.262 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.194 3.782 -6.200 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.821 5.374 -5.498 1.00 0.00 H new ATOM 56 N ARG A 4 5.561 2.212 -4.154 1.00 0.00 N ATOM 57 CA ARG A 4 6.846 1.558 -4.336 1.00 0.00 C ATOM 58 C ARG A 4 6.684 0.298 -5.189 1.00 0.00 C ATOM 59 O ARG A 4 7.229 0.215 -6.289 1.00 0.00 O ATOM 60 CB ARG A 4 7.466 1.178 -2.990 1.00 0.00 C ATOM 61 CG ARG A 4 7.843 2.426 -2.188 1.00 0.00 C ATOM 62 CD ARG A 4 9.347 2.697 -2.273 1.00 0.00 C ATOM 63 NE ARG A 4 9.954 2.606 -0.926 1.00 0.00 N ATOM 64 CZ ARG A 4 9.720 3.477 0.065 1.00 0.00 C ATOM 65 NH1 ARG A 4 8.890 4.511 -0.134 1.00 0.00 N ATOM 66 NH2 ARG A 4 10.315 3.315 1.254 1.00 0.00 N ATOM 0 H ARG A 4 5.236 2.252 -3.188 1.00 0.00 H new ATOM 0 HA ARG A 4 7.507 2.261 -4.842 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.762 0.573 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.352 0.565 -3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.292 3.287 -2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.551 2.295 -1.146 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.817 1.977 -2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.523 3.687 -2.694 1.00 0.00 H new ATOM 0 HE ARG A 4 10.591 1.831 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.437 4.634 -1.039 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.712 5.174 0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.946 2.528 1.405 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.137 3.978 2.008 1.00 0.00 H new ATOM 80 N ARG A 5 5.933 -0.651 -4.650 1.00 0.00 N ATOM 81 CA ARG A 5 5.693 -1.902 -5.348 1.00 0.00 C ATOM 82 C ARG A 5 5.224 -1.631 -6.778 1.00 0.00 C ATOM 83 O ARG A 5 5.439 -2.448 -7.672 1.00 0.00 O ATOM 84 CB ARG A 5 4.640 -2.744 -4.624 1.00 0.00 C ATOM 85 CG ARG A 5 5.068 -3.038 -3.184 1.00 0.00 C ATOM 86 CD ARG A 5 4.077 -3.983 -2.501 1.00 0.00 C ATOM 87 NE ARG A 5 4.793 -4.867 -1.554 1.00 0.00 N ATOM 88 CZ ARG A 5 4.193 -5.785 -0.784 1.00 0.00 C ATOM 89 NH1 ARG A 5 2.864 -5.946 -0.844 1.00 0.00 N ATOM 90 NH2 ARG A 5 4.923 -6.544 0.046 1.00 0.00 N ATOM 0 H ARG A 5 5.483 -0.578 -3.738 1.00 0.00 H new ATOM 0 HA ARG A 5 6.632 -2.455 -5.369 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.686 -2.217 -4.623 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.487 -3.681 -5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.063 -3.483 -3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.134 -2.106 -2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.318 -3.407 -1.971 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.558 -4.582 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 5 5.806 -4.771 -1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.308 -5.370 -1.476 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.408 -6.645 -0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.935 -6.422 0.091 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.467 -7.243 0.632 1.00 0.00 H new ATOM 104 N ILE A 6 4.592 -0.479 -6.951 1.00 0.00 N ATOM 105 CA ILE A 6 4.090 -0.089 -8.258 1.00 0.00 C ATOM 106 C ILE A 6 5.269 0.125 -9.209 1.00 0.00 C ATOM 107 O ILE A 6 5.307 -0.448 -10.296 1.00 0.00 O ATOM 108 CB ILE A 6 3.168 1.126 -8.137 1.00 0.00 C ATOM 109 CG1 ILE A 6 2.034 0.857 -7.146 1.00 0.00 C ATOM 110 CG2 ILE A 6 2.641 1.552 -9.509 1.00 0.00 C ATOM 111 CD1 ILE A 6 0.870 1.826 -7.369 1.00 0.00 C ATOM 0 H ILE A 6 4.416 0.197 -6.208 1.00 0.00 H new ATOM 0 HA ILE A 6 3.477 -0.883 -8.684 1.00 0.00 H new ATOM 0 HB ILE A 6 3.750 1.959 -7.742 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.684 -0.169 -7.258 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.406 0.958 -6.126 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.988 2.417 -9.395 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.479 1.812 -10.156 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.080 0.730 -9.954 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.077 1.613 -6.652 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.218 2.850 -7.233 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.485 1.705 -8.382 1.00 0.00 H new ATOM 123 N ILE A 7 6.204 0.953 -8.764 1.00 0.00 N ATOM 124 CA ILE A 7 7.381 1.250 -9.562 1.00 0.00 C ATOM 125 C ILE A 7 7.918 -0.045 -10.173 1.00 0.00 C ATOM 126 O ILE A 7 8.387 -0.051 -11.310 1.00 0.00 O ATOM 127 CB ILE A 7 8.414 2.012 -8.729 1.00 0.00 C ATOM 128 CG1 ILE A 7 9.034 3.155 -9.536 1.00 0.00 C ATOM 129 CG2 ILE A 7 9.476 1.063 -8.170 1.00 0.00 C ATOM 130 CD1 ILE A 7 9.396 2.694 -10.950 1.00 0.00 C ATOM 0 H ILE A 7 6.170 1.427 -7.861 1.00 0.00 H new ATOM 0 HA ILE A 7 7.123 1.910 -10.390 1.00 0.00 H new ATOM 0 HB ILE A 7 7.902 2.460 -7.877 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.334 3.989 -9.589 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.927 3.520 -9.029 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.198 1.630 -7.582 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.999 0.316 -7.536 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.989 0.566 -8.993 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.835 3.525 -11.502 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.115 1.876 -10.893 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.497 2.352 -11.463 1.00 0.00 H new ATOM 142 N ARG A 8 7.832 -1.111 -9.391 1.00 0.00 N ATOM 143 CA ARG A 8 8.304 -2.410 -9.841 1.00 0.00 C ATOM 144 C ARG A 8 7.151 -3.212 -10.449 1.00 0.00 C ATOM 145 O ARG A 8 7.376 -4.216 -11.123 1.00 0.00 O ATOM 146 CB ARG A 8 8.915 -3.204 -8.686 1.00 0.00 C ATOM 147 CG ARG A 8 9.180 -2.302 -7.479 1.00 0.00 C ATOM 148 CD ARG A 8 9.994 -3.037 -6.412 1.00 0.00 C ATOM 149 NE ARG A 8 11.350 -2.452 -6.318 1.00 0.00 N ATOM 150 CZ ARG A 8 12.147 -2.571 -5.247 1.00 0.00 C ATOM 151 NH1 ARG A 8 11.728 -3.255 -4.173 1.00 0.00 N ATOM 152 NH2 ARG A 8 13.362 -2.006 -5.250 1.00 0.00 N ATOM 0 H ARG A 8 7.442 -1.102 -8.448 1.00 0.00 H new ATOM 0 HA ARG A 8 9.071 -2.241 -10.596 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.242 -4.012 -8.400 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.847 -3.666 -9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.716 -1.409 -7.799 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.233 -1.970 -7.054 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.491 -2.968 -5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.062 -4.096 -6.660 1.00 0.00 H new ATOM 0 HE ARG A 8 11.700 -1.925 -7.118 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.803 -3.685 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.334 -3.346 -3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.680 -1.485 -6.067 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.969 -2.097 -4.435 1.00 0.00 H new ATOM 166 N LYS A 9 5.941 -2.739 -10.188 1.00 0.00 N ATOM 167 CA LYS A 9 4.753 -3.399 -10.701 1.00 0.00 C ATOM 168 C LYS A 9 4.701 -3.237 -12.222 1.00 0.00 C ATOM 169 O LYS A 9 4.140 -4.079 -12.921 1.00 0.00 O ATOM 170 CB LYS A 9 3.503 -2.885 -9.984 1.00 0.00 C ATOM 171 CG LYS A 9 2.301 -3.792 -10.260 1.00 0.00 C ATOM 172 CD LYS A 9 1.696 -4.312 -8.954 1.00 0.00 C ATOM 173 CE LYS A 9 0.168 -4.330 -9.027 1.00 0.00 C ATOM 174 NZ LYS A 9 -0.391 -3.062 -8.508 1.00 0.00 N ATOM 0 H LYS A 9 5.758 -1.906 -9.628 1.00 0.00 H new ATOM 0 HA LYS A 9 4.793 -4.469 -10.496 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.688 -2.837 -8.911 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.281 -1.870 -10.314 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.546 -3.241 -10.821 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.610 -4.632 -10.882 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.066 -5.317 -8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.017 -3.682 -8.124 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.151 -4.479 -10.059 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.220 -5.169 -8.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.794 -3.221 -7.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.364 -2.349 -8.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.136 -2.723 -9.149 1.00 0.00 H new ATOM 188 N ILE A 10 5.293 -2.147 -12.689 1.00 0.00 N ATOM 189 CA ILE A 10 5.320 -1.864 -14.114 1.00 0.00 C ATOM 190 C ILE A 10 6.051 -2.995 -14.841 1.00 0.00 C ATOM 191 O ILE A 10 5.478 -3.652 -15.708 1.00 0.00 O ATOM 192 CB ILE A 10 5.918 -0.479 -14.373 1.00 0.00 C ATOM 193 CG1 ILE A 10 7.167 -0.252 -13.519 1.00 0.00 C ATOM 194 CG2 ILE A 10 4.872 0.618 -14.162 1.00 0.00 C ATOM 195 CD1 ILE A 10 8.404 -0.057 -14.397 1.00 0.00 C ATOM 0 H ILE A 10 5.757 -1.450 -12.106 1.00 0.00 H new ATOM 0 HA ILE A 10 4.307 -1.829 -14.515 1.00 0.00 H new ATOM 0 HB ILE A 10 6.229 -0.431 -15.417 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.025 0.624 -12.886 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.318 -1.104 -12.856 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.323 1.592 -14.352 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.039 0.463 -14.848 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.508 0.581 -13.135 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.277 0.102 -13.765 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.558 -0.944 -15.011 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.260 0.810 -15.042 1.00 0.00 H new ATOM 207 N ILE A 11 7.306 -3.186 -14.460 1.00 0.00 N ATOM 208 CA ILE A 11 8.120 -4.226 -15.065 1.00 0.00 C ATOM 209 C ILE A 11 7.472 -5.588 -14.811 1.00 0.00 C ATOM 210 O ILE A 11 7.865 -6.588 -15.410 1.00 0.00 O ATOM 211 CB ILE A 11 9.565 -4.131 -14.569 1.00 0.00 C ATOM 212 CG1 ILE A 11 10.511 -4.911 -15.484 1.00 0.00 C ATOM 213 CG2 ILE A 11 9.675 -4.583 -13.111 1.00 0.00 C ATOM 214 CD1 ILE A 11 11.366 -3.962 -16.326 1.00 0.00 C ATOM 0 H ILE A 11 7.778 -2.638 -13.741 1.00 0.00 H new ATOM 0 HA ILE A 11 8.168 -4.092 -16.146 1.00 0.00 H new ATOM 0 HB ILE A 11 9.871 -3.085 -14.606 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.157 -5.552 -14.884 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.933 -5.564 -16.139 1.00 0.00 H new ATOM 0 HG21 ILE A 11 10.712 -4.506 -12.783 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.048 -3.948 -12.485 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.343 -5.618 -13.025 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.029 -4.542 -16.967 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.718 -3.339 -16.943 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.960 -3.328 -15.668 1.00 0.00 H new ATOM 226 N HIS A 12 6.488 -5.584 -13.923 1.00 0.00 N ATOM 227 CA HIS A 12 5.781 -6.807 -13.583 1.00 0.00 C ATOM 228 C HIS A 12 4.525 -6.930 -14.447 1.00 0.00 C ATOM 229 O HIS A 12 4.377 -7.892 -15.200 1.00 0.00 O ATOM 230 CB HIS A 12 5.477 -6.860 -12.084 1.00 0.00 C ATOM 231 CG HIS A 12 4.787 -8.128 -11.642 1.00 0.00 C ATOM 232 ND1 HIS A 12 3.662 -8.740 -12.111 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 5.252 -8.910 -10.600 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 3.452 -9.838 -11.395 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 4.437 -9.945 -10.457 1.00 0.00 N flip ATOM 0 H HIS A 12 6.164 -4.753 -13.429 1.00 0.00 H new ATOM 0 HA HIS A 12 6.413 -7.669 -13.797 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.410 -6.754 -11.531 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.852 -6.007 -11.820 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.130 -8.711 -10.004 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.636 -10.532 -11.532 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.530 -10.691 -9.767 1.00 0.00 H new ATOM 244 N ILE A 13 3.652 -5.943 -14.311 1.00 0.00 N ATOM 245 CA ILE A 13 2.413 -5.929 -15.070 1.00 0.00 C ATOM 246 C ILE A 13 2.733 -6.047 -16.562 1.00 0.00 C ATOM 247 O ILE A 13 2.079 -6.800 -17.282 1.00 0.00 O ATOM 248 CB ILE A 13 1.582 -4.695 -14.716 1.00 0.00 C ATOM 249 CG1 ILE A 13 1.130 -4.739 -13.254 1.00 0.00 C ATOM 250 CG2 ILE A 13 0.401 -4.535 -15.676 1.00 0.00 C ATOM 251 CD1 ILE A 13 1.105 -6.177 -12.732 1.00 0.00 C ATOM 0 H ILE A 13 3.778 -5.147 -13.686 1.00 0.00 H new ATOM 0 HA ILE A 13 1.795 -6.787 -14.807 1.00 0.00 H new ATOM 0 HB ILE A 13 2.213 -3.814 -14.832 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.803 -4.138 -12.643 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.138 -4.298 -13.163 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.173 -3.650 -15.402 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.773 -4.425 -16.695 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.239 -5.416 -15.616 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.781 -6.181 -11.691 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.412 -6.769 -13.330 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.104 -6.607 -12.802 1.00 0.00 H new ATOM 263 N ILE A 14 3.738 -5.292 -16.981 1.00 0.00 N ATOM 264 CA ILE A 14 4.152 -5.303 -18.373 1.00 0.00 C ATOM 265 C ILE A 14 4.618 -6.710 -18.751 1.00 0.00 C ATOM 266 O ILE A 14 4.285 -7.211 -19.824 1.00 0.00 O ATOM 267 CB ILE A 14 5.200 -4.218 -18.629 1.00 0.00 C ATOM 268 CG1 ILE A 14 4.641 -2.830 -18.312 1.00 0.00 C ATOM 269 CG2 ILE A 14 5.743 -4.305 -20.057 1.00 0.00 C ATOM 270 CD1 ILE A 14 3.694 -2.355 -19.416 1.00 0.00 C ATOM 0 H ILE A 14 4.278 -4.669 -16.380 1.00 0.00 H new ATOM 0 HA ILE A 14 3.311 -5.060 -19.022 1.00 0.00 H new ATOM 0 HB ILE A 14 6.039 -4.389 -17.955 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.111 -2.856 -17.360 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.461 -2.120 -18.201 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.486 -3.523 -20.212 1.00 0.00 H new ATOM 0 HG22 ILE A 14 6.205 -5.280 -20.212 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.925 -4.174 -20.766 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.311 -1.366 -19.166 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.233 -2.307 -20.362 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.862 -3.054 -19.508 1.00 0.00 H new ATOM 282 N LYS A 15 5.383 -7.308 -17.849 1.00 0.00 N ATOM 283 CA LYS A 15 5.899 -8.647 -18.075 1.00 0.00 C ATOM 284 C LYS A 15 4.775 -9.664 -17.864 1.00 0.00 C ATOM 285 O LYS A 15 4.530 -10.510 -18.722 1.00 0.00 O ATOM 286 CB LYS A 15 7.130 -8.901 -17.203 1.00 0.00 C ATOM 287 CG LYS A 15 8.402 -8.952 -18.051 1.00 0.00 C ATOM 288 CD LYS A 15 9.141 -10.276 -17.853 1.00 0.00 C ATOM 289 CE LYS A 15 8.705 -11.309 -18.894 1.00 0.00 C ATOM 290 NZ LYS A 15 9.451 -12.574 -18.714 1.00 0.00 N ATOM 0 H LYS A 15 5.658 -6.889 -16.960 1.00 0.00 H new ATOM 0 HA LYS A 15 6.239 -8.756 -19.105 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.219 -8.113 -16.455 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.010 -9.841 -16.664 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.147 -8.828 -19.103 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.056 -8.123 -17.782 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.216 -10.111 -17.927 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.946 -10.659 -16.851 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.635 -11.495 -18.804 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.877 -10.918 -19.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.143 -13.264 -19.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.470 -12.395 -18.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.266 -12.954 -17.764 1.00 0.00 H new ATOM 304 N LYS A 16 4.122 -9.547 -16.717 1.00 0.00 N ATOM 305 CA LYS A 16 3.031 -10.445 -16.382 1.00 0.00 C ATOM 306 C LYS A 16 1.869 -10.212 -17.350 1.00 0.00 C ATOM 307 O LYS A 16 1.316 -11.162 -17.902 1.00 0.00 O ATOM 308 CB LYS A 16 2.644 -10.294 -14.910 1.00 0.00 C ATOM 309 CG LYS A 16 2.159 -11.624 -14.330 1.00 0.00 C ATOM 310 CD LYS A 16 1.337 -12.403 -15.360 1.00 0.00 C ATOM 311 CE LYS A 16 0.529 -13.515 -14.688 1.00 0.00 C ATOM 312 NZ LYS A 16 0.218 -14.588 -15.659 1.00 0.00 N ATOM 0 H LYS A 16 4.328 -8.843 -16.008 1.00 0.00 H new ATOM 0 HA LYS A 16 3.343 -11.483 -16.500 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.501 -9.936 -14.340 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.860 -9.543 -14.812 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.015 -12.221 -14.015 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.555 -11.439 -13.442 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.663 -11.724 -15.882 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.001 -12.833 -16.110 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.092 -13.926 -13.850 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.395 -13.106 -14.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.331 -15.335 -15.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.338 -14.194 -16.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.104 -14.990 -16.028 1.00 0.00 H new ATOM 326 N TYR A 17 1.533 -8.942 -17.526 1.00 0.00 N ATOM 327 CA TYR A 17 0.447 -8.572 -18.417 1.00 0.00 C ATOM 328 C TYR A 17 0.984 -8.114 -19.775 1.00 0.00 C ATOM 329 O TYR A 17 0.840 -8.818 -20.773 1.00 0.00 O ATOM 330 CB TYR A 17 -0.269 -7.399 -17.744 1.00 0.00 C ATOM 331 CG TYR A 17 -1.754 -7.651 -17.472 1.00 0.00 C ATOM 332 CD1 TYR A 17 -2.137 -8.679 -16.634 1.00 0.00 C ATOM 333 CD2 TYR A 17 -2.710 -6.851 -18.064 1.00 0.00 C ATOM 334 CE1 TYR A 17 -3.534 -8.916 -16.377 1.00 0.00 C ATOM 335 CE2 TYR A 17 -4.106 -7.088 -17.807 1.00 0.00 C ATOM 336 CZ TYR A 17 -4.450 -8.109 -16.976 1.00 0.00 C ATOM 337 OH TYR A 17 -5.769 -8.333 -16.734 1.00 0.00 O ATOM 0 H TYR A 17 1.994 -8.157 -17.066 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.213 -9.422 -18.591 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.230 -7.175 -16.801 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.170 -6.516 -18.375 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.389 -9.306 -16.171 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.411 -6.047 -18.720 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.847 -9.717 -15.723 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.864 -6.469 -18.264 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.308 -7.680 -17.227 1.00 0.00 H new ATOM 347 N GLY A 18 1.593 -6.937 -19.769 1.00 0.00 N ATOM 348 CA GLY A 18 2.152 -6.378 -20.987 1.00 0.00 C ATOM 349 C GLY A 18 2.640 -7.484 -21.925 1.00 0.00 C ATOM 350 O GLY A 18 3.595 -7.289 -22.676 1.00 0.00 O ATOM 0 H GLY A 18 1.711 -6.355 -18.939 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.399 -5.773 -21.493 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.980 -5.714 -20.740 1.00 0.00 H new TER 354 GLY A 18