USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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+ 141:sc= -0.0472 (180deg=-0.34) USER MOD Single : A 2 GLN : amide:sc= -0.177 X(o=-0.18,f=-0.04) USER MOD Single : A 4 LYS NZ :NH3+ 144:sc= 0 (180deg=-1.58) USER MOD Single : A 8 GLN : amide:sc= -3.59! C(o=-3.6!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.987 X(o=-0.99,f=-1.2) USER MOD Single : A 12 MET CE :methyl -155:sc= -0.157 (180deg=-1.26) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -2.22 (180deg=-3.45!) 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 ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.313 15.737 -2.872 1.00 0.00 N ATOM 2 CA ARG A 1 3.742 14.866 -3.940 1.00 0.00 C ATOM 3 C ARG A 1 3.077 13.637 -3.331 1.00 0.00 C ATOM 4 O ARG A 1 2.701 13.627 -2.176 1.00 0.00 O ATOM 5 CB ARG A 1 4.933 14.476 -4.821 1.00 0.00 C ATOM 6 CG ARG A 1 5.754 13.393 -4.129 1.00 0.00 C ATOM 7 CD ARG A 1 7.215 13.516 -4.550 1.00 0.00 C ATOM 8 NE ARG A 1 7.710 14.738 -3.862 1.00 0.00 N ATOM 9 CZ ARG A 1 8.992 14.925 -3.703 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.699 15.452 -4.664 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.566 14.583 -2.583 1.00 0.00 N ATOM 0 H1 ARG A 1 5.226 16.122 -3.189 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.657 16.519 -2.674 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.455 15.178 -2.007 1.00 0.00 H new ATOM 0 HA ARG A 1 2.970 15.375 -4.517 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.580 14.116 -5.787 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.556 15.350 -5.014 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.667 13.491 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.370 12.407 -4.392 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.787 12.637 -4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.308 13.607 -5.632 1.00 0.00 H new ATOM 0 HE ARG A 1 7.047 15.431 -3.514 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.250 15.718 -5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.701 15.598 -4.539 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.013 14.170 -1.832 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.568 14.729 -2.458 1.00 0.00 H new ATOM 27 N GLN A 2 2.891 12.617 -4.118 1.00 0.00 N ATOM 28 CA GLN A 2 2.210 11.407 -3.615 1.00 0.00 C ATOM 29 C GLN A 2 3.000 10.146 -3.940 1.00 0.00 C ATOM 30 O GLN A 2 4.191 10.174 -4.177 1.00 0.00 O ATOM 31 CB GLN A 2 0.889 11.416 -4.371 1.00 0.00 C ATOM 32 CG GLN A 2 0.128 12.696 -4.037 1.00 0.00 C ATOM 33 CD GLN A 2 -0.415 12.597 -2.617 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.176 13.460 -1.796 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.144 11.569 -2.294 1.00 0.00 N ATOM 0 H GLN A 2 3.185 12.574 -5.094 1.00 0.00 H new ATOM 0 HA GLN A 2 2.095 11.410 -2.531 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.070 11.356 -5.444 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.295 10.544 -4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.787 13.560 -4.128 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.690 12.842 -4.743 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.342 10.847 -2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.517 11.485 -1.348 1.00 0.00 H new ATOM 44 N ILE A 3 2.321 9.043 -3.919 1.00 0.00 N ATOM 45 CA ILE A 3 2.947 7.727 -4.183 1.00 0.00 C ATOM 46 C ILE A 3 3.904 7.350 -3.035 1.00 0.00 C ATOM 47 O ILE A 3 4.945 6.761 -3.239 1.00 0.00 O ATOM 48 CB ILE A 3 3.669 7.804 -5.536 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.655 7.544 -6.655 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.747 6.716 -5.621 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.385 8.354 -6.413 1.00 0.00 C ATOM 0 H ILE A 3 1.321 8.998 -3.722 1.00 0.00 H new ATOM 0 HA ILE A 3 2.192 6.943 -4.230 1.00 0.00 H new ATOM 0 HB ILE A 3 4.124 8.789 -5.637 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.089 7.813 -7.618 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.415 6.482 -6.699 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.253 6.780 -6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.472 6.859 -4.820 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.283 5.735 -5.519 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.672 8.161 -7.215 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.945 8.065 -5.459 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.629 9.416 -6.393 1.00 0.00 H new ATOM 63 N LYS A 4 3.532 7.633 -1.818 1.00 0.00 N ATOM 64 CA LYS A 4 4.408 7.223 -0.679 1.00 0.00 C ATOM 65 C LYS A 4 3.633 6.220 0.154 1.00 0.00 C ATOM 66 O LYS A 4 4.114 5.162 0.508 1.00 0.00 O ATOM 67 CB LYS A 4 4.738 8.466 0.164 1.00 0.00 C ATOM 68 CG LYS A 4 3.988 9.680 -0.349 1.00 0.00 C ATOM 69 CD LYS A 4 4.738 10.215 -1.555 1.00 0.00 C ATOM 70 CE LYS A 4 6.014 10.885 -1.063 1.00 0.00 C ATOM 71 NZ LYS A 4 6.907 10.960 -2.254 1.00 0.00 N ATOM 0 H LYS A 4 2.674 8.122 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 4 5.339 6.779 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.475 8.284 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.811 8.657 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.968 9.411 -0.622 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.919 10.442 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.976 9.405 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.120 10.928 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.807 11.878 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.476 10.309 -0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.453 11.844 -2.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.559 10.150 -2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.332 10.938 -3.121 1.00 0.00 H new ATOM 85 N ILE A 5 2.413 6.560 0.441 1.00 0.00 N ATOM 86 CA ILE A 5 1.538 5.665 1.224 1.00 0.00 C ATOM 87 C ILE A 5 0.278 5.337 0.414 1.00 0.00 C ATOM 88 O ILE A 5 -0.480 4.459 0.756 1.00 0.00 O ATOM 89 CB ILE A 5 1.193 6.461 2.480 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.493 7.770 2.094 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.472 6.778 3.256 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.943 7.470 1.659 1.00 0.00 C ATOM 0 H ILE A 5 1.980 7.439 0.158 1.00 0.00 H new ATOM 0 HA ILE A 5 2.011 4.714 1.469 1.00 0.00 H new ATOM 0 HB ILE A 5 0.526 5.867 3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.492 8.458 2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.035 8.260 1.285 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.223 7.346 4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.964 5.848 3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.142 7.366 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.442 8.400 1.384 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.930 6.798 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.481 6.999 2.481 1.00 0.00 H new ATOM 104 N TRP A 6 0.065 6.055 -0.651 1.00 0.00 N ATOM 105 CA TRP A 6 -1.112 5.854 -1.521 1.00 0.00 C ATOM 106 C TRP A 6 -1.428 4.376 -1.738 1.00 0.00 C ATOM 107 O TRP A 6 -2.039 3.733 -0.910 1.00 0.00 O ATOM 108 CB TRP A 6 -0.660 6.528 -2.827 1.00 0.00 C ATOM 109 CG TRP A 6 0.593 5.868 -3.358 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.752 5.622 -2.684 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.798 5.345 -4.689 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.651 5.024 -3.551 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.099 4.824 -4.796 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.030 5.295 -5.794 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.562 4.268 -5.982 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.417 4.728 -7.000 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.721 4.217 -7.092 1.00 0.00 C ATOM 0 H TRP A 6 0.687 6.801 -0.961 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.031 6.263 -1.102 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.455 6.464 -3.570 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.473 7.587 -2.651 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.938 5.855 -1.646 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.604 4.764 -3.298 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.031 5.696 -5.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.567 3.878 -6.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.242 4.686 -7.855 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.071 3.786 -8.019 1.00 0.00 H new ATOM 128 N PHE A 7 -1.013 3.832 -2.841 1.00 0.00 N ATOM 129 CA PHE A 7 -1.263 2.413 -3.119 1.00 0.00 C ATOM 130 C PHE A 7 -0.693 1.567 -1.980 1.00 0.00 C ATOM 131 O PHE A 7 -0.984 0.403 -1.865 1.00 0.00 O ATOM 132 CB PHE A 7 -0.587 2.187 -4.475 1.00 0.00 C ATOM 133 CG PHE A 7 0.910 2.032 -4.370 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.615 2.514 -3.266 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.592 1.404 -5.415 1.00 0.00 C ATOM 136 CE1 PHE A 7 2.999 2.368 -3.212 1.00 0.00 C ATOM 137 CE2 PHE A 7 2.977 1.256 -5.361 1.00 0.00 C ATOM 138 CZ PHE A 7 3.683 1.740 -4.259 1.00 0.00 C ATOM 0 H PHE A 7 -0.502 4.328 -3.571 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.314 2.129 -3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.007 1.295 -4.940 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.814 3.026 -5.132 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.089 2.998 -2.457 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.044 1.032 -6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.546 2.741 -2.359 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.502 0.768 -6.169 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.756 1.630 -4.214 1.00 0.00 H new ATOM 148 N GLN A 8 0.066 2.177 -1.096 1.00 0.00 N ATOM 149 CA GLN A 8 0.582 1.446 0.073 1.00 0.00 C ATOM 150 C GLN A 8 -0.618 1.221 0.973 1.00 0.00 C ATOM 151 O GLN A 8 -0.771 0.195 1.602 1.00 0.00 O ATOM 152 CB GLN A 8 1.603 2.389 0.707 1.00 0.00 C ATOM 153 CG GLN A 8 1.367 2.478 2.209 1.00 0.00 C ATOM 154 CD GLN A 8 1.638 1.127 2.869 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.715 0.577 2.743 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.694 0.566 3.576 1.00 0.00 N ATOM 0 H GLN A 8 0.343 3.157 -1.149 1.00 0.00 H new ATOM 0 HA GLN A 8 1.053 0.486 -0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.613 2.030 0.510 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.523 3.379 0.259 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.017 3.239 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.340 2.787 2.405 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.209 1.029 3.680 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.859 -0.335 4.024 1.00 0.00 H new ATOM 165 N ASN A 9 -1.500 2.188 0.990 1.00 0.00 N ATOM 166 CA ASN A 9 -2.735 2.046 1.808 1.00 0.00 C ATOM 167 C ASN A 9 -3.671 1.078 1.106 1.00 0.00 C ATOM 168 O ASN A 9 -4.501 0.434 1.708 1.00 0.00 O ATOM 169 CB ASN A 9 -3.336 3.439 1.888 1.00 0.00 C ATOM 170 CG ASN A 9 -2.734 4.202 3.064 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.413 4.504 4.025 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.478 4.524 3.024 1.00 0.00 N ATOM 0 H ASN A 9 -1.416 3.064 0.475 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.545 1.655 2.808 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.148 3.979 0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.418 3.371 2.004 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.057 5.033 3.801 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.912 4.268 2.215 1.00 0.00 H new ATOM 179 N ARG A 10 -3.486 0.940 -0.164 1.00 0.00 N ATOM 180 CA ARG A 10 -4.273 -0.033 -0.952 1.00 0.00 C ATOM 181 C ARG A 10 -3.441 -1.317 -0.971 1.00 0.00 C ATOM 182 O ARG A 10 -3.912 -2.398 -1.262 1.00 0.00 O ATOM 183 CB ARG A 10 -4.393 0.638 -2.322 1.00 0.00 C ATOM 184 CG ARG A 10 -3.442 -0.001 -3.343 1.00 0.00 C ATOM 185 CD ARG A 10 -3.578 0.721 -4.682 1.00 0.00 C ATOM 186 NE ARG A 10 -4.820 0.170 -5.293 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.743 -0.606 -6.339 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.189 -1.783 -6.240 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.221 -0.205 -7.486 1.00 0.00 N ATOM 0 H ARG A 10 -2.805 1.473 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.265 -0.289 -0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.420 0.558 -2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.169 1.701 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.414 0.060 -2.987 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.676 -1.059 -3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.652 1.800 -4.543 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.711 0.540 -5.318 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.730 0.399 -4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.816 -2.097 -5.344 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.129 -2.389 -7.058 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.655 0.715 -7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.161 -0.812 -8.304 1.00 0.00 H new ATOM 203 N ARG A 11 -2.192 -1.167 -0.607 1.00 0.00 N ATOM 204 CA ARG A 11 -1.255 -2.308 -0.522 1.00 0.00 C ATOM 205 C ARG A 11 -1.479 -2.991 0.804 1.00 0.00 C ATOM 206 O ARG A 11 -1.581 -4.194 0.892 1.00 0.00 O ATOM 207 CB ARG A 11 0.134 -1.668 -0.534 1.00 0.00 C ATOM 208 CG ARG A 11 1.078 -2.482 -1.412 1.00 0.00 C ATOM 209 CD ARG A 11 2.519 -2.068 -1.124 1.00 0.00 C ATOM 210 NE ARG A 11 2.659 -0.735 -1.772 1.00 0.00 N ATOM 211 CZ ARG A 11 3.847 -0.256 -2.027 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.516 -0.689 -3.059 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.366 0.652 -1.248 1.00 0.00 N ATOM 0 H ARG A 11 -1.779 -0.268 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.379 -3.035 -1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.069 -0.646 -0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.526 -1.613 0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.947 -3.546 -1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.845 -2.320 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.709 -2.011 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.228 -2.786 -1.535 1.00 0.00 H new ATOM 0 HE ARG A 11 1.828 -0.196 -2.017 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.111 -1.401 -3.667 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.444 -0.315 -3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.844 0.989 -0.439 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.294 1.026 -1.448 1.00 0.00 H new ATOM 227 N MET A 12 -1.577 -2.209 1.843 1.00 0.00 N ATOM 228 CA MET A 12 -1.819 -2.786 3.179 1.00 0.00 C ATOM 229 C MET A 12 -3.015 -3.736 3.081 1.00 0.00 C ATOM 230 O MET A 12 -3.117 -4.730 3.773 1.00 0.00 O ATOM 231 CB MET A 12 -2.120 -1.585 4.068 1.00 0.00 C ATOM 232 CG MET A 12 -3.490 -1.055 3.714 1.00 0.00 C ATOM 233 SD MET A 12 -3.836 0.448 4.662 1.00 0.00 S ATOM 234 CE MET A 12 -3.863 -0.318 6.301 1.00 0.00 C ATOM 0 H MET A 12 -1.499 -1.192 1.816 1.00 0.00 H new ATOM 0 HA MET A 12 -0.982 -3.360 3.576 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.086 -1.874 5.118 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.366 -0.811 3.926 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.542 -0.841 2.646 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.247 -1.810 3.925 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.472 0.285 6.974 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.286 -1.320 6.227 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.847 -0.381 6.690 1.00 0.00 H new ATOM 244 N LYS A 13 -3.901 -3.418 2.181 1.00 0.00 N ATOM 245 CA LYS A 13 -5.112 -4.258 1.937 1.00 0.00 C ATOM 246 C LYS A 13 -4.730 -5.468 1.087 1.00 0.00 C ATOM 247 O LYS A 13 -5.383 -5.777 0.109 1.00 0.00 O ATOM 248 CB LYS A 13 -6.043 -3.347 1.143 1.00 0.00 C ATOM 249 CG LYS A 13 -6.163 -2.018 1.864 1.00 0.00 C ATOM 250 CD LYS A 13 -6.516 -2.253 3.340 1.00 0.00 C ATOM 251 CE LYS A 13 -7.926 -2.820 3.446 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.756 -4.294 3.580 1.00 0.00 N ATOM 0 H LYS A 13 -3.837 -2.591 1.588 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.565 -4.628 2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.654 -3.196 0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.025 -3.809 1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.225 -1.468 1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.931 -1.406 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.801 -2.943 3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.447 -1.317 3.894 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.451 -2.406 4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.516 -2.572 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.612 -4.705 4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.600 -4.712 2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.937 -4.495 4.189 1.00 0.00 H new ATOM 266 N TRP A 14 -3.644 -6.117 1.406 1.00 0.00 N ATOM 267 CA TRP A 14 -3.191 -7.243 0.572 1.00 0.00 C ATOM 268 C TRP A 14 -3.291 -8.598 1.266 1.00 0.00 C ATOM 269 O TRP A 14 -3.991 -8.785 2.240 1.00 0.00 O ATOM 270 CB TRP A 14 -1.734 -6.910 0.322 1.00 0.00 C ATOM 271 CG TRP A 14 -1.560 -6.544 -1.071 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.952 -5.415 -1.648 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.952 -7.346 -2.054 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.583 -5.468 -2.992 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.954 -6.674 -3.281 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.401 -8.599 -1.955 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.396 -7.265 -4.414 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.156 -9.213 -3.066 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.165 -8.550 -4.307 1.00 0.00 C ATOM 0 H TRP A 14 -3.055 -5.908 2.213 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.806 -7.344 -0.323 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.420 -6.090 0.968 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.106 -7.767 0.566 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.466 -4.599 -1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.751 -4.724 -3.670 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.401 -9.111 -1.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.395 -6.744 -5.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.583 -10.201 -2.979 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.601 -9.026 -5.173 1.00 0.00 H new ATOM 290 N LYS A 15 -2.568 -9.542 0.728 1.00 0.00 N ATOM 291 CA LYS A 15 -2.553 -10.921 1.275 1.00 0.00 C ATOM 292 C LYS A 15 -1.111 -11.316 1.627 1.00 0.00 C ATOM 293 O LYS A 15 -0.853 -12.413 2.084 1.00 0.00 O ATOM 294 CB LYS A 15 -3.094 -11.834 0.155 1.00 0.00 C ATOM 295 CG LYS A 15 -2.972 -11.162 -1.222 1.00 0.00 C ATOM 296 CD LYS A 15 -4.017 -10.045 -1.357 1.00 0.00 C ATOM 297 CE LYS A 15 -5.069 -10.447 -2.391 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.598 -9.850 -3.671 1.00 0.00 N ATOM 0 H LYS A 15 -1.973 -9.407 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.157 -11.005 2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.544 -12.775 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.138 -12.076 0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.970 -10.751 -1.347 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.114 -11.901 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.492 -9.860 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.533 -9.116 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.153 -11.531 -2.468 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.055 -10.070 -2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.269 -10.083 -4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.535 -8.817 -3.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.661 -10.233 -3.908 1.00 0.00 H new ATOM 312 N LYS A 16 -0.168 -10.428 1.404 1.00 0.00 N ATOM 313 CA LYS A 16 1.262 -10.739 1.710 1.00 0.00 C ATOM 314 C LYS A 16 1.399 -11.321 3.122 1.00 0.00 C ATOM 315 O LYS A 16 2.375 -12.012 3.365 1.00 0.00 O ATOM 316 CB LYS A 16 1.990 -9.396 1.612 1.00 0.00 C ATOM 317 CG LYS A 16 2.825 -9.353 0.326 1.00 0.00 C ATOM 318 CD LYS A 16 2.227 -8.334 -0.650 1.00 0.00 C ATOM 319 CE LYS A 16 3.143 -7.110 -0.743 1.00 0.00 C ATOM 320 NZ LYS A 16 3.810 -7.228 -2.070 1.00 0.00 N ATOM 321 OXT LYS A 16 0.526 -11.065 3.935 1.00 0.00 O ATOM 0 H LYS A 16 -0.332 -9.497 1.021 1.00 0.00 H new ATOM 0 HA LYS A 16 1.673 -11.480 1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.268 -8.579 1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.634 -9.256 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.855 -9.085 0.560 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.850 -10.340 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.107 -8.786 -1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.235 -8.033 -0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.573 -6.184 -0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.873 -7.101 0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.455 -6.424 -2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.350 -8.116 -2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.091 -7.227 -2.821 1.00 0.00 H new TER 335 LYS A 16