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+ -116:sc= -0.0478 (180deg=-0.779) USER MOD Single : A 2 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.028) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.139) USER MOD Single : A 8 GLN : amide:sc= -3.57! C(o=-3.6!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.813 X(o=-0.81,f=-1.2) USER MOD Single : A 12 MET CE :methyl -153:sc= -0.0495 (180deg=-0.485) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.25 (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 4.508 15.718 -3.131 1.00 0.00 N ATOM 2 CA ARG A 1 3.772 14.865 -4.110 1.00 0.00 C ATOM 3 C ARG A 1 3.162 13.654 -3.413 1.00 0.00 C ATOM 4 O ARG A 1 2.923 13.663 -2.221 1.00 0.00 O ATOM 5 CB ARG A 1 4.817 14.443 -5.147 1.00 0.00 C ATOM 6 CG ARG A 1 5.765 13.416 -4.535 1.00 0.00 C ATOM 7 CD ARG A 1 7.091 13.440 -5.287 1.00 0.00 C ATOM 8 NE ARG A 1 7.734 14.715 -4.876 1.00 0.00 N ATOM 9 CZ ARG A 1 9.034 14.817 -4.864 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.692 14.925 -5.986 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.677 14.809 -3.729 1.00 0.00 N ATOM 0 H1 ARG A 1 4.047 16.648 -3.065 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.500 15.261 -2.197 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.491 15.840 -3.448 1.00 0.00 H new ATOM 0 HA ARG A 1 2.943 15.398 -4.576 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.324 14.020 -6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.379 15.313 -5.486 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.928 13.638 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.323 12.421 -4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.710 12.582 -5.026 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.936 13.404 -6.365 1.00 0.00 H new ATOM 0 HE ARG A 1 7.158 15.511 -4.603 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.189 14.930 -6.874 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.709 15.005 -5.975 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.163 14.723 -2.852 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.694 14.889 -3.718 1.00 0.00 H new ATOM 27 N GLN A 2 2.871 12.629 -4.160 1.00 0.00 N ATOM 28 CA GLN A 2 2.233 11.434 -3.568 1.00 0.00 C ATOM 29 C GLN A 2 3.006 10.166 -3.911 1.00 0.00 C ATOM 30 O GLN A 2 4.196 10.184 -4.157 1.00 0.00 O ATOM 31 CB GLN A 2 0.859 11.416 -4.226 1.00 0.00 C ATOM 32 CG GLN A 2 0.130 12.719 -3.905 1.00 0.00 C ATOM 33 CD GLN A 2 -0.383 12.664 -2.471 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.103 13.537 -1.675 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.130 11.661 -2.110 1.00 0.00 N ATOM 0 H GLN A 2 3.051 12.572 -5.162 1.00 0.00 H new ATOM 0 HA GLN A 2 2.195 11.470 -2.479 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.961 11.299 -5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.282 10.564 -3.866 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.803 13.567 -4.031 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.700 12.865 -4.596 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.362 10.930 -2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.483 11.606 -1.155 1.00 0.00 H new ATOM 44 N ILE A 3 2.319 9.067 -3.894 1.00 0.00 N ATOM 45 CA ILE A 3 2.934 7.748 -4.174 1.00 0.00 C ATOM 46 C ILE A 3 3.890 7.357 -3.034 1.00 0.00 C ATOM 47 O ILE A 3 4.922 6.752 -3.243 1.00 0.00 O ATOM 48 CB ILE A 3 3.651 7.835 -5.530 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.632 7.583 -6.644 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.728 6.747 -5.627 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.366 8.399 -6.393 1.00 0.00 C ATOM 0 H ILE A 3 1.320 9.027 -3.690 1.00 0.00 H new ATOM 0 HA ILE A 3 2.175 6.967 -4.227 1.00 0.00 H new ATOM 0 HB ILE A 3 4.107 8.820 -5.627 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.062 7.853 -7.609 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.387 6.522 -6.690 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.230 6.817 -6.592 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.456 6.884 -4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.264 5.766 -5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.648 8.212 -7.192 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.929 8.109 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.615 9.460 -6.371 1.00 0.00 H new ATOM 63 N LYS A 4 3.531 7.644 -1.813 1.00 0.00 N ATOM 64 CA LYS A 4 4.407 7.218 -0.680 1.00 0.00 C ATOM 65 C LYS A 4 3.628 6.215 0.150 1.00 0.00 C ATOM 66 O LYS A 4 4.105 5.154 0.502 1.00 0.00 O ATOM 67 CB LYS A 4 4.748 8.451 0.171 1.00 0.00 C ATOM 68 CG LYS A 4 4.004 9.674 -0.326 1.00 0.00 C ATOM 69 CD LYS A 4 4.749 10.215 -1.532 1.00 0.00 C ATOM 70 CE LYS A 4 6.035 10.869 -1.042 1.00 0.00 C ATOM 71 NZ LYS A 4 6.936 10.933 -2.231 1.00 0.00 N ATOM 0 H LYS A 4 2.683 8.147 -1.551 1.00 0.00 H new ATOM 0 HA LYS A 4 5.332 6.769 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.489 8.262 1.213 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.822 8.635 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.980 9.415 -0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.946 10.430 0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.974 9.411 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.134 10.939 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.841 11.865 -0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.488 10.288 -0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.712 11.600 -2.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.329 9.989 -2.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.396 11.255 -3.059 1.00 0.00 H new ATOM 85 N ILE A 5 2.410 6.560 0.440 1.00 0.00 N ATOM 86 CA ILE A 5 1.532 5.668 1.223 1.00 0.00 C ATOM 87 C ILE A 5 0.272 5.339 0.415 1.00 0.00 C ATOM 88 O ILE A 5 -0.483 4.456 0.754 1.00 0.00 O ATOM 89 CB ILE A 5 1.186 6.467 2.477 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.484 7.773 2.085 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.466 6.789 3.251 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.950 7.467 1.654 1.00 0.00 C ATOM 0 H ILE A 5 1.981 7.442 0.160 1.00 0.00 H new ATOM 0 HA ILE A 5 2.005 4.717 1.469 1.00 0.00 H new ATOM 0 HB ILE A 5 0.520 5.875 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.483 8.465 2.927 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.024 8.260 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.216 7.359 4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.961 5.861 3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.134 7.376 2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.452 8.394 1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.937 6.790 0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.486 6.999 2.480 1.00 0.00 H new ATOM 104 N TRP A 6 0.052 6.063 -0.644 1.00 0.00 N ATOM 105 CA TRP A 6 -1.127 5.863 -1.512 1.00 0.00 C ATOM 106 C TRP A 6 -1.441 4.385 -1.733 1.00 0.00 C ATOM 107 O TRP A 6 -2.054 3.741 -0.908 1.00 0.00 O ATOM 108 CB TRP A 6 -0.682 6.544 -2.815 1.00 0.00 C ATOM 109 CG TRP A 6 0.573 5.890 -3.352 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.735 5.646 -2.682 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.775 5.373 -4.685 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.633 5.054 -3.554 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.078 4.856 -4.799 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.055 5.324 -5.787 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.538 4.307 -5.987 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.389 4.764 -6.997 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.694 4.257 -7.094 1.00 0.00 C ATOM 0 H TRP A 6 0.670 6.814 -0.951 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.046 6.269 -1.089 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.478 6.480 -3.556 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.499 7.603 -2.635 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.924 5.876 -1.644 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.588 4.796 -3.305 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.057 5.721 -5.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.544 3.921 -6.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.272 4.724 -7.850 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.042 3.830 -8.023 1.00 0.00 H new ATOM 128 N PHE A 7 -1.022 3.845 -2.837 1.00 0.00 N ATOM 129 CA PHE A 7 -1.270 2.426 -3.118 1.00 0.00 C ATOM 130 C PHE A 7 -0.693 1.577 -1.985 1.00 0.00 C ATOM 131 O PHE A 7 -0.984 0.414 -1.869 1.00 0.00 O ATOM 132 CB PHE A 7 -0.602 2.205 -4.478 1.00 0.00 C ATOM 133 CG PHE A 7 0.895 2.052 -4.380 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.606 2.542 -3.283 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.573 1.419 -5.425 1.00 0.00 C ATOM 136 CE1 PHE A 7 2.991 2.399 -3.236 1.00 0.00 C ATOM 137 CE2 PHE A 7 2.959 1.274 -5.378 1.00 0.00 C ATOM 138 CZ PHE A 7 3.670 1.765 -4.283 1.00 0.00 C ATOM 0 H PHE A 7 -0.509 4.343 -3.565 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.321 2.140 -3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.023 1.314 -4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.834 3.046 -5.132 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.084 3.030 -2.473 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.021 1.040 -6.273 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.543 2.779 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.480 0.783 -6.187 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.744 1.656 -4.243 1.00 0.00 H new ATOM 148 N GLN A 8 0.073 2.185 -1.105 1.00 0.00 N ATOM 149 CA GLN A 8 0.595 1.451 0.059 1.00 0.00 C ATOM 150 C GLN A 8 -0.604 1.221 0.961 1.00 0.00 C ATOM 151 O GLN A 8 -0.752 0.194 1.591 1.00 0.00 O ATOM 152 CB GLN A 8 1.616 2.392 0.693 1.00 0.00 C ATOM 153 CG GLN A 8 1.382 2.480 2.195 1.00 0.00 C ATOM 154 CD GLN A 8 1.658 1.129 2.856 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.733 0.581 2.727 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.716 0.568 3.566 1.00 0.00 N ATOM 0 H GLN A 8 0.352 3.165 -1.158 1.00 0.00 H new ATOM 0 HA GLN A 8 1.068 0.493 -0.158 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.626 2.033 0.495 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.536 3.383 0.246 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.030 3.243 2.627 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.355 2.786 2.392 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.187 1.031 3.673 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.883 -0.333 4.014 1.00 0.00 H new ATOM 165 N ASN A 9 -1.490 2.185 0.980 1.00 0.00 N ATOM 166 CA ASN A 9 -2.723 2.039 1.798 1.00 0.00 C ATOM 167 C ASN A 9 -3.658 1.070 1.095 1.00 0.00 C ATOM 168 O ASN A 9 -4.487 0.425 1.698 1.00 0.00 O ATOM 169 CB ASN A 9 -3.328 3.429 1.882 1.00 0.00 C ATOM 170 CG ASN A 9 -2.733 4.188 3.063 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.416 4.482 4.024 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.479 4.518 3.028 1.00 0.00 N ATOM 0 H ASN A 9 -1.410 3.062 0.465 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.530 1.647 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.138 3.973 0.957 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.410 3.357 1.993 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.063 5.026 3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.909 4.270 2.220 1.00 0.00 H new ATOM 179 N ARG A 10 -3.474 0.934 -0.175 1.00 0.00 N ATOM 180 CA ARG A 10 -4.262 -0.039 -0.963 1.00 0.00 C ATOM 181 C ARG A 10 -3.429 -1.322 -0.989 1.00 0.00 C ATOM 182 O ARG A 10 -3.899 -2.403 -1.283 1.00 0.00 O ATOM 183 CB ARG A 10 -4.388 0.636 -2.330 1.00 0.00 C ATOM 184 CG ARG A 10 -3.438 0.005 -3.356 1.00 0.00 C ATOM 185 CD ARG A 10 -3.578 0.738 -4.691 1.00 0.00 C ATOM 186 NE ARG A 10 -4.871 0.264 -5.256 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.971 -0.943 -5.742 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.638 -1.178 -6.982 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.404 -1.916 -4.987 1.00 0.00 N ATOM 0 H ARG A 10 -2.794 1.468 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.252 -0.298 -0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.415 0.554 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.168 1.699 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.409 0.065 -3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.671 -1.052 -3.482 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.581 1.819 -4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.747 0.506 -5.358 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.681 0.884 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.299 -0.418 -7.572 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.716 -2.122 -7.361 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.664 -1.733 -4.018 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.482 -2.860 -5.366 1.00 0.00 H new ATOM 203 N ARG A 11 -2.179 -1.172 -0.627 1.00 0.00 N ATOM 204 CA ARG A 11 -1.239 -2.312 -0.547 1.00 0.00 C ATOM 205 C ARG A 11 -1.456 -2.996 0.779 1.00 0.00 C ATOM 206 O ARG A 11 -1.546 -4.200 0.866 1.00 0.00 O ATOM 207 CB ARG A 11 0.148 -1.667 -0.562 1.00 0.00 C ATOM 208 CG ARG A 11 1.091 -2.473 -1.444 1.00 0.00 C ATOM 209 CD ARG A 11 2.530 -2.057 -1.160 1.00 0.00 C ATOM 210 NE ARG A 11 2.671 -0.734 -1.824 1.00 0.00 N ATOM 211 CZ ARG A 11 3.858 -0.267 -2.102 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.502 -0.704 -3.149 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.404 0.634 -1.331 1.00 0.00 N ATOM 0 H ARG A 11 -1.767 -0.273 -0.377 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.365 -3.039 -1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.078 -0.644 -0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.543 -1.613 0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.964 -3.538 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.854 -2.308 -2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.719 -1.986 -0.089 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.239 -2.781 -1.562 1.00 0.00 H new ATOM 0 HE ARG A 11 1.841 -0.192 -2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.078 -1.410 -3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.429 -0.339 -3.366 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.903 0.974 -0.510 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.331 0.998 -1.550 1.00 0.00 H new ATOM 227 N MET A 12 -1.559 -2.215 1.815 1.00 0.00 N ATOM 228 CA MET A 12 -1.794 -2.794 3.152 1.00 0.00 C ATOM 229 C MET A 12 -2.992 -3.740 3.061 1.00 0.00 C ATOM 230 O MET A 12 -3.097 -4.730 3.757 1.00 0.00 O ATOM 231 CB MET A 12 -2.085 -1.595 4.046 1.00 0.00 C ATOM 232 CG MET A 12 -3.457 -1.062 3.705 1.00 0.00 C ATOM 233 SD MET A 12 -3.796 0.432 4.671 1.00 0.00 S ATOM 234 CE MET A 12 -4.100 -0.387 6.256 1.00 0.00 C ATOM 0 H MET A 12 -1.489 -1.198 1.787 1.00 0.00 H new ATOM 0 HA MET A 12 -0.955 -3.371 3.542 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.042 -1.886 5.095 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.331 -0.822 3.899 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.515 -0.838 2.640 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.213 -1.819 3.913 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.768 0.227 6.861 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.560 -1.359 6.081 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.155 -0.522 6.783 1.00 0.00 H new ATOM 244 N LYS A 13 -3.882 -3.420 2.164 1.00 0.00 N ATOM 245 CA LYS A 13 -5.097 -4.255 1.930 1.00 0.00 C ATOM 246 C LYS A 13 -4.730 -5.477 1.092 1.00 0.00 C ATOM 247 O LYS A 13 -5.403 -5.802 0.132 1.00 0.00 O ATOM 248 CB LYS A 13 -6.026 -3.347 1.133 1.00 0.00 C ATOM 249 CG LYS A 13 -6.142 -2.013 1.848 1.00 0.00 C ATOM 250 CD LYS A 13 -6.498 -2.238 3.325 1.00 0.00 C ATOM 251 CE LYS A 13 -7.909 -2.800 3.432 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.746 -4.275 3.567 1.00 0.00 N ATOM 0 H LYS A 13 -3.818 -2.595 1.568 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.547 -4.614 2.856 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.638 -3.202 0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.009 -3.808 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.202 -1.467 1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.907 -1.400 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.786 -2.927 3.780 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.428 -1.299 3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.432 -2.383 4.293 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.498 -2.550 2.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.575 -4.673 4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.660 -4.703 2.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.889 -4.480 4.120 1.00 0.00 H new ATOM 266 N TRP A 14 -3.639 -6.124 1.399 1.00 0.00 N ATOM 267 CA TRP A 14 -3.207 -7.265 0.576 1.00 0.00 C ATOM 268 C TRP A 14 -3.302 -8.604 1.299 1.00 0.00 C ATOM 269 O TRP A 14 -3.984 -8.764 2.290 1.00 0.00 O ATOM 270 CB TRP A 14 -1.755 -6.944 0.281 1.00 0.00 C ATOM 271 CG TRP A 14 -1.625 -6.590 -1.122 1.00 0.00 C ATOM 272 CD1 TRP A 14 -2.011 -5.456 -1.691 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.077 -7.413 -2.122 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.695 -5.524 -3.047 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.107 -6.749 -3.351 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.554 -8.677 -2.035 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.607 -7.362 -4.501 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.055 -9.313 -3.161 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.077 -8.659 -4.407 1.00 0.00 C ATOM 0 H TRP A 14 -3.033 -5.903 2.189 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.839 -7.379 -0.305 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.416 -6.121 0.910 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.125 -7.803 0.513 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.487 -4.625 -1.191 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.870 -4.780 -3.722 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.530 -9.182 -1.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.627 -6.846 -5.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.351 -10.311 -3.082 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.312 -9.152 -5.286 1.00 0.00 H new ATOM 290 N LYS A 15 -2.604 -9.569 0.764 1.00 0.00 N ATOM 291 CA LYS A 15 -2.601 -10.936 1.341 1.00 0.00 C ATOM 292 C LYS A 15 -1.162 -11.359 1.672 1.00 0.00 C ATOM 293 O LYS A 15 -0.934 -12.390 2.273 1.00 0.00 O ATOM 294 CB LYS A 15 -3.190 -11.857 0.252 1.00 0.00 C ATOM 295 CG LYS A 15 -3.116 -11.202 -1.137 1.00 0.00 C ATOM 296 CD LYS A 15 -4.153 -10.073 -1.246 1.00 0.00 C ATOM 297 CE LYS A 15 -5.259 -10.476 -2.225 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.344 -9.351 -3.197 1.00 0.00 N ATOM 0 H LYS A 15 -2.024 -9.460 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.181 -10.987 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.647 -12.802 0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.228 -12.089 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.115 -10.805 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.298 -11.949 -1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.581 -9.864 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.671 -9.156 -1.585 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.019 -11.413 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.208 -10.624 -1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.082 -9.555 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.580 -8.473 -2.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.429 -9.238 -3.678 1.00 0.00 H new ATOM 312 N LYS A 16 -0.189 -10.572 1.272 1.00 0.00 N ATOM 313 CA LYS A 16 1.236 -10.920 1.550 1.00 0.00 C ATOM 314 C LYS A 16 1.428 -11.296 3.024 1.00 0.00 C ATOM 315 O LYS A 16 1.716 -12.451 3.288 1.00 0.00 O ATOM 316 CB LYS A 16 2.026 -9.651 1.215 1.00 0.00 C ATOM 317 CG LYS A 16 2.850 -9.880 -0.058 1.00 0.00 C ATOM 318 CD LYS A 16 2.338 -8.974 -1.183 1.00 0.00 C ATOM 319 CE LYS A 16 3.456 -8.029 -1.633 1.00 0.00 C ATOM 320 NZ LYS A 16 2.759 -6.917 -2.337 1.00 0.00 N ATOM 321 OXT LYS A 16 1.280 -10.421 3.862 1.00 0.00 O ATOM 0 H LYS A 16 -0.326 -9.699 0.762 1.00 0.00 H new ATOM 0 HA LYS A 16 1.566 -11.778 0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.344 -8.813 1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.684 -9.390 2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.902 -9.672 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.783 -10.925 -0.362 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.999 -9.579 -2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.479 -8.399 -0.837 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.028 -7.660 -0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.159 -8.536 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.460 -6.227 -2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.228 -7.297 -3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.101 -6.449 -1.681 1.00 0.00 H new TER 335 LYS A 16