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+ 147:sc= -0.135 (180deg=-1.37) USER MOD Single : A 2 GLN : amide:sc= -0.149 X(o=-0.15,f=-0.28) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= -0.703 (180deg=-1.22) USER MOD Single : A 8 GLN : amide:sc= -3.61! C(o=-3.6!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.2) USER MOD Single : A 12 MET CE :methyl -166:sc= -0.0107 (180deg=-0.21) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.3 (180deg=-3.52!) 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 3.811 15.931 -2.885 1.00 0.00 N ATOM 2 CA ARG A 1 3.594 14.901 -3.942 1.00 0.00 C ATOM 3 C ARG A 1 2.955 13.654 -3.346 1.00 0.00 C ATOM 4 O ARG A 1 2.546 13.638 -2.201 1.00 0.00 O ATOM 5 CB ARG A 1 4.982 14.590 -4.501 1.00 0.00 C ATOM 6 CG ARG A 1 5.892 14.134 -3.366 1.00 0.00 C ATOM 7 CD ARG A 1 7.239 13.707 -3.940 1.00 0.00 C ATOM 8 NE ARG A 1 7.896 14.975 -4.353 1.00 0.00 N ATOM 9 CZ ARG A 1 9.191 15.023 -4.500 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.970 14.942 -3.456 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.709 15.154 -5.691 1.00 0.00 N ATOM 0 H1 ARG A 1 4.670 16.476 -3.102 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.993 16.572 -2.852 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.922 15.464 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 1 2.920 15.254 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.914 13.813 -5.263 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.399 15.474 -4.984 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.030 14.942 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.434 13.304 -2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.835 13.177 -3.197 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.112 13.033 -4.787 1.00 0.00 H new ATOM 0 HE ARG A 1 7.333 15.809 -4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.566 14.841 -2.525 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.983 14.980 -3.571 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.101 15.219 -6.507 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.722 15.192 -5.805 1.00 0.00 H new ATOM 27 N GLN A 2 2.824 12.623 -4.131 1.00 0.00 N ATOM 28 CA GLN A 2 2.166 11.395 -3.638 1.00 0.00 C ATOM 29 C GLN A 2 2.987 10.148 -3.951 1.00 0.00 C ATOM 30 O GLN A 2 4.179 10.200 -4.178 1.00 0.00 O ATOM 31 CB GLN A 2 0.856 11.373 -4.413 1.00 0.00 C ATOM 32 CG GLN A 2 0.065 12.640 -4.102 1.00 0.00 C ATOM 33 CD GLN A 2 -0.458 12.563 -2.673 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.192 13.430 -1.865 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.198 11.549 -2.330 1.00 0.00 N ATOM 0 H GLN A 2 3.148 12.583 -5.097 1.00 0.00 H new ATOM 0 HA GLN A 2 2.039 11.396 -2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.054 11.308 -5.483 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.275 10.492 -4.142 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.699 13.518 -4.224 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.765 12.746 -4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.418 10.824 -3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.558 11.479 -1.378 1.00 0.00 H new ATOM 44 N ILE A 3 2.328 9.031 -3.929 1.00 0.00 N ATOM 45 CA ILE A 3 2.976 7.722 -4.180 1.00 0.00 C ATOM 46 C ILE A 3 3.925 7.364 -3.020 1.00 0.00 C ATOM 47 O ILE A 3 4.978 6.790 -3.209 1.00 0.00 O ATOM 48 CB ILE A 3 3.712 7.800 -5.526 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.714 7.520 -6.654 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.801 6.721 -5.590 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.428 8.310 -6.430 1.00 0.00 C ATOM 0 H ILE A 3 1.328 8.970 -3.740 1.00 0.00 H new ATOM 0 HA ILE A 3 2.231 6.928 -4.232 1.00 0.00 H new ATOM 0 HB ILE A 3 4.157 8.790 -5.630 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.154 7.792 -7.614 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.491 6.454 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.318 6.783 -6.547 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.515 6.876 -4.781 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.344 5.737 -5.487 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.728 8.102 -7.239 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.982 8.017 -5.479 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.654 9.376 -6.412 1.00 0.00 H new ATOM 63 N LYS A 4 3.537 7.648 -1.808 1.00 0.00 N ATOM 64 CA LYS A 4 4.406 7.257 -0.657 1.00 0.00 C ATOM 65 C LYS A 4 3.635 6.244 0.169 1.00 0.00 C ATOM 66 O LYS A 4 4.122 5.190 0.523 1.00 0.00 O ATOM 67 CB LYS A 4 4.701 8.507 0.186 1.00 0.00 C ATOM 68 CG LYS A 4 3.942 9.708 -0.344 1.00 0.00 C ATOM 69 CD LYS A 4 4.700 10.247 -1.544 1.00 0.00 C ATOM 70 CE LYS A 4 5.959 10.938 -1.038 1.00 0.00 C ATOM 71 NZ LYS A 4 6.851 11.046 -2.225 1.00 0.00 N ATOM 0 H LYS A 4 2.670 8.126 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 4 5.349 6.829 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.422 8.325 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.771 8.714 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.929 9.424 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.853 10.474 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.959 9.437 -2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.080 10.948 -2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.730 11.921 -0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.431 10.362 -0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.642 11.685 -2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.222 10.105 -2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.313 11.424 -3.031 1.00 0.00 H new ATOM 85 N ILE A 5 2.410 6.573 0.449 1.00 0.00 N ATOM 86 CA ILE A 5 1.537 5.671 1.224 1.00 0.00 C ATOM 87 C ILE A 5 0.283 5.338 0.409 1.00 0.00 C ATOM 88 O ILE A 5 -0.477 4.459 0.748 1.00 0.00 O ATOM 89 CB ILE A 5 1.179 6.461 2.481 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.481 7.771 2.093 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.453 6.778 3.269 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.950 7.471 1.643 1.00 0.00 C ATOM 0 H ILE A 5 1.972 7.449 0.165 1.00 0.00 H new ATOM 0 HA ILE A 5 2.017 4.723 1.468 1.00 0.00 H new ATOM 0 HB ILE A 5 0.507 5.864 3.098 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.471 8.456 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.030 8.265 1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.195 7.342 4.166 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.945 5.848 3.554 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.126 7.370 2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.447 8.401 1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.928 6.802 0.783 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.496 6.996 2.458 1.00 0.00 H new ATOM 104 N TRP A 6 0.075 6.051 -0.661 1.00 0.00 N ATOM 105 CA TRP A 6 -1.095 5.846 -1.540 1.00 0.00 C ATOM 106 C TRP A 6 -1.410 4.367 -1.752 1.00 0.00 C ATOM 107 O TRP A 6 -2.026 3.727 -0.926 1.00 0.00 O ATOM 108 CB TRP A 6 -0.633 6.515 -2.844 1.00 0.00 C ATOM 109 CG TRP A 6 0.626 5.856 -3.361 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.781 5.617 -2.679 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.841 5.324 -4.689 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.687 5.018 -3.536 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.145 4.806 -4.784 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.020 5.263 -5.798 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.617 4.244 -5.963 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.476 4.691 -6.998 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.782 4.182 -7.077 1.00 0.00 C ATOM 0 H TRP A 6 0.698 6.797 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.018 6.257 -1.131 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.421 6.446 -3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.450 7.576 -2.671 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.960 5.856 -1.641 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.640 4.764 -3.275 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.983 5.659 -5.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.624 3.858 -6.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.177 4.643 -7.857 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.138 3.744 -7.998 1.00 0.00 H new ATOM 128 N PHE A 7 -0.985 3.818 -2.850 1.00 0.00 N ATOM 129 CA PHE A 7 -1.234 2.398 -3.124 1.00 0.00 C ATOM 130 C PHE A 7 -0.675 1.557 -1.975 1.00 0.00 C ATOM 131 O PHE A 7 -0.969 0.395 -1.854 1.00 0.00 O ATOM 132 CB PHE A 7 -0.545 2.164 -4.472 1.00 0.00 C ATOM 133 CG PHE A 7 0.952 2.019 -4.352 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.645 2.509 -3.243 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.648 1.392 -5.388 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.028 2.371 -3.176 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.033 1.252 -5.321 1.00 0.00 C ATOM 138 CZ PHE A 7 3.725 1.742 -4.214 1.00 0.00 C ATOM 0 H PHE A 7 -0.467 4.310 -3.577 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.285 2.115 -3.186 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.956 1.265 -4.932 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.772 2.996 -5.139 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.109 2.993 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.110 1.014 -6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.566 2.751 -2.320 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.568 0.766 -6.123 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.798 1.636 -4.158 1.00 0.00 H new ATOM 148 N GLN A 8 0.082 2.171 -1.090 1.00 0.00 N ATOM 149 CA GLN A 8 0.589 1.444 0.087 1.00 0.00 C ATOM 150 C GLN A 8 -0.619 1.226 0.980 1.00 0.00 C ATOM 151 O GLN A 8 -0.777 0.203 1.612 1.00 0.00 O ATOM 152 CB GLN A 8 1.607 2.388 0.723 1.00 0.00 C ATOM 153 CG GLN A 8 1.362 2.487 2.222 1.00 0.00 C ATOM 154 CD GLN A 8 1.629 1.140 2.893 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.707 0.592 2.783 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.677 0.581 3.591 1.00 0.00 N ATOM 0 H GLN A 8 0.363 3.150 -1.147 1.00 0.00 H new ATOM 0 HA GLN A 8 1.059 0.482 -0.118 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.618 2.026 0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.532 3.376 0.268 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.009 3.251 2.654 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.334 2.797 2.410 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.228 1.043 3.682 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.838 -0.318 4.045 1.00 0.00 H new ATOM 165 N ASN A 9 -1.501 2.193 0.986 1.00 0.00 N ATOM 166 CA ASN A 9 -2.740 2.055 1.794 1.00 0.00 C ATOM 167 C ASN A 9 -3.671 1.081 1.089 1.00 0.00 C ATOM 168 O ASN A 9 -4.504 0.440 1.689 1.00 0.00 O ATOM 169 CB ASN A 9 -3.343 3.448 1.861 1.00 0.00 C ATOM 170 CG ASN A 9 -2.754 4.217 3.038 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.444 4.528 3.989 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.497 4.538 3.012 1.00 0.00 N ATOM 0 H ASN A 9 -1.413 3.067 0.467 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.558 1.670 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.146 3.983 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.426 3.379 1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.086 5.052 3.791 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.920 4.276 2.213 1.00 0.00 H new ATOM 179 N ARG A 10 -3.478 0.939 -0.178 1.00 0.00 N ATOM 180 CA ARG A 10 -4.259 -0.040 -0.968 1.00 0.00 C ATOM 181 C ARG A 10 -3.427 -1.323 -0.976 1.00 0.00 C ATOM 182 O ARG A 10 -3.895 -2.404 -1.268 1.00 0.00 O ATOM 183 CB ARG A 10 -4.370 0.626 -2.342 1.00 0.00 C ATOM 184 CG ARG A 10 -3.415 -0.019 -3.354 1.00 0.00 C ATOM 185 CD ARG A 10 -3.546 0.695 -4.699 1.00 0.00 C ATOM 186 NE ARG A 10 -4.789 0.144 -5.307 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.892 0.046 -6.605 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.961 1.124 -7.337 1.00 0.00 N ATOM 189 NH2 ARG A 10 -4.927 -1.130 -7.169 1.00 0.00 N ATOM 0 H ARG A 10 -2.795 1.472 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.253 -0.296 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.395 0.547 -2.705 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.145 1.689 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.388 0.045 -2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.648 -1.078 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.616 1.775 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.679 0.506 -5.332 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.559 -0.157 -4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.934 2.043 -6.895 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.041 1.048 -8.351 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.874 -1.972 -6.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.007 -1.207 -8.183 1.00 0.00 H new ATOM 203 N ARG A 11 -2.181 -1.171 -0.602 1.00 0.00 N ATOM 204 CA ARG A 11 -1.245 -2.311 -0.506 1.00 0.00 C ATOM 205 C ARG A 11 -1.475 -2.986 0.822 1.00 0.00 C ATOM 206 O ARG A 11 -1.568 -4.189 0.917 1.00 0.00 O ATOM 207 CB ARG A 11 0.144 -1.670 -0.515 1.00 0.00 C ATOM 208 CG ARG A 11 1.090 -2.484 -1.386 1.00 0.00 C ATOM 209 CD ARG A 11 2.529 -2.074 -1.090 1.00 0.00 C ATOM 210 NE ARG A 11 2.693 -0.768 -1.785 1.00 0.00 N ATOM 211 CZ ARG A 11 3.890 -0.298 -2.012 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.565 -0.707 -3.051 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.413 0.576 -1.198 1.00 0.00 N ATOM 0 H ARG A 11 -1.770 -0.271 -0.353 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.365 -3.043 -1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.079 -0.649 -0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.533 -1.612 0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.956 -3.548 -1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.863 -2.321 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.702 -1.978 -0.018 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.237 -2.814 -1.462 1.00 0.00 H new ATOM 0 HE ARG A 11 1.872 -0.241 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.158 -1.394 -3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.500 -0.340 -3.228 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.887 0.893 -0.383 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.348 0.943 -1.376 1.00 0.00 H new ATOM 227 N MET A 12 -1.585 -2.198 1.854 1.00 0.00 N ATOM 228 CA MET A 12 -1.832 -2.768 3.193 1.00 0.00 C ATOM 229 C MET A 12 -3.027 -3.718 3.095 1.00 0.00 C ATOM 230 O MET A 12 -3.133 -4.708 3.792 1.00 0.00 O ATOM 231 CB MET A 12 -2.136 -1.563 4.074 1.00 0.00 C ATOM 232 CG MET A 12 -3.505 -1.036 3.713 1.00 0.00 C ATOM 233 SD MET A 12 -3.854 0.471 4.653 1.00 0.00 S ATOM 234 CE MET A 12 -4.295 -0.332 6.213 1.00 0.00 C ATOM 0 H MET A 12 -1.513 -1.181 1.821 1.00 0.00 H new ATOM 0 HA MET A 12 -0.996 -3.339 3.597 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.105 -1.846 5.126 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.382 -0.789 3.930 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.554 -0.828 2.644 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.262 -1.791 3.925 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.784 0.389 6.868 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.973 -1.162 6.016 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.393 -0.707 6.697 1.00 0.00 H new ATOM 244 N LYS A 13 -3.911 -3.404 2.189 1.00 0.00 N ATOM 245 CA LYS A 13 -5.121 -4.244 1.946 1.00 0.00 C ATOM 246 C LYS A 13 -4.737 -5.463 1.112 1.00 0.00 C ATOM 247 O LYS A 13 -5.378 -5.774 0.126 1.00 0.00 O ATOM 248 CB LYS A 13 -6.045 -3.340 1.137 1.00 0.00 C ATOM 249 CG LYS A 13 -6.168 -2.004 1.845 1.00 0.00 C ATOM 250 CD LYS A 13 -6.535 -2.226 3.319 1.00 0.00 C ATOM 251 CE LYS A 13 -7.945 -2.792 3.418 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.776 -4.266 3.563 1.00 0.00 N ATOM 0 H LYS A 13 -3.845 -2.580 1.592 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.580 -4.603 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.649 -3.199 0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.026 -3.802 1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.228 -1.457 1.774 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.930 -1.394 1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.825 -2.911 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.472 -1.285 3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.477 -2.373 4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.528 -2.550 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.607 -4.665 4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.680 -4.699 2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.923 -4.464 4.124 1.00 0.00 H new ATOM 266 N TRP A 14 -3.659 -6.117 1.450 1.00 0.00 N ATOM 267 CA TRP A 14 -3.206 -7.252 0.626 1.00 0.00 C ATOM 268 C TRP A 14 -3.284 -8.601 1.329 1.00 0.00 C ATOM 269 O TRP A 14 -3.923 -8.777 2.347 1.00 0.00 O ATOM 270 CB TRP A 14 -1.756 -6.914 0.360 1.00 0.00 C ATOM 271 CG TRP A 14 -1.601 -6.582 -1.043 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.973 -5.454 -1.634 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.041 -7.422 -2.019 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.636 -5.546 -2.985 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.048 -6.778 -3.260 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.527 -8.687 -1.902 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.533 -7.413 -4.391 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.012 -9.344 -3.008 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.009 -8.712 -4.265 1.00 0.00 C ATOM 0 H TRP A 14 -3.079 -5.908 2.262 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.834 -7.365 -0.258 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.444 -6.075 0.983 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.118 -7.759 0.620 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.452 -4.613 -1.154 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.798 -4.813 -3.675 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.523 -9.176 -0.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.537 -6.914 -5.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.387 -10.342 -2.905 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.393 -9.221 -5.128 1.00 0.00 H new ATOM 290 N LYS A 15 -2.610 -9.554 0.743 1.00 0.00 N ATOM 291 CA LYS A 15 -2.570 -10.935 1.281 1.00 0.00 C ATOM 292 C LYS A 15 -1.109 -11.386 1.406 1.00 0.00 C ATOM 293 O LYS A 15 -0.823 -12.555 1.577 1.00 0.00 O ATOM 294 CB LYS A 15 -3.303 -11.815 0.252 1.00 0.00 C ATOM 295 CG LYS A 15 -3.263 -11.177 -1.144 1.00 0.00 C ATOM 296 CD LYS A 15 -4.245 -10.003 -1.202 1.00 0.00 C ATOM 297 CE LYS A 15 -5.417 -10.357 -2.113 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.072 -9.767 -3.436 1.00 0.00 N ATOM 0 H LYS A 15 -2.071 -9.423 -0.113 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.035 -11.003 2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.842 -12.802 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.338 -11.957 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.254 -10.831 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.521 -11.918 -1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.608 -9.770 -0.201 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.740 -9.112 -1.573 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.548 -11.437 -2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.352 -9.947 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.833 -9.970 -4.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.960 -8.738 -3.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.182 -10.181 -3.779 1.00 0.00 H new ATOM 312 N LYS A 16 -0.182 -10.461 1.301 1.00 0.00 N ATOM 313 CA LYS A 16 1.269 -10.816 1.391 1.00 0.00 C ATOM 314 C LYS A 16 1.533 -11.739 2.585 1.00 0.00 C ATOM 315 O LYS A 16 1.338 -11.298 3.705 1.00 0.00 O ATOM 316 CB LYS A 16 1.996 -9.485 1.579 1.00 0.00 C ATOM 317 CG LYS A 16 1.773 -8.580 0.359 1.00 0.00 C ATOM 318 CD LYS A 16 2.141 -9.308 -0.943 1.00 0.00 C ATOM 319 CE LYS A 16 3.565 -9.865 -0.846 1.00 0.00 C ATOM 320 NZ LYS A 16 4.131 -9.714 -2.215 1.00 0.00 N ATOM 321 OXT LYS A 16 1.926 -12.872 2.357 1.00 0.00 O ATOM 0 H LYS A 16 -0.372 -9.469 1.156 1.00 0.00 H new ATOM 0 HA LYS A 16 1.608 -11.349 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.634 -8.989 2.480 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.062 -9.662 1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.730 -8.265 0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.375 -7.677 0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.436 -10.119 -1.128 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.066 -8.622 -1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.155 -9.316 -0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.560 -10.909 -0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.107 -10.074 -2.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.553 -10.253 -2.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.129 -8.709 -2.482 1.00 0.00 H new TER 335 LYS A 16