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+ 144:sc= -0.144 (180deg=-1.38!) USER MOD Single : A 2 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.011) USER MOD Single : A 4 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.368) USER MOD Single : A 8 GLN : amide:sc= -3.49! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -1.01 X(o=-1,f=-1.2) USER MOD Single : A 12 MET CE :methyl -173:sc= 0 (180deg=-0.017) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -2.25 (180deg=-3.49!) 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 4.171 15.813 -3.418 1.00 0.00 N ATOM 2 CA ARG A 1 3.520 14.853 -4.357 1.00 0.00 C ATOM 3 C ARG A 1 2.984 13.643 -3.599 1.00 0.00 C ATOM 4 O ARG A 1 2.792 13.681 -2.400 1.00 0.00 O ATOM 5 CB ARG A 1 4.614 14.441 -5.343 1.00 0.00 C ATOM 6 CG ARG A 1 5.762 13.788 -4.584 1.00 0.00 C ATOM 7 CD ARG A 1 6.833 13.345 -5.578 1.00 0.00 C ATOM 8 NE ARG A 1 7.430 14.610 -6.088 1.00 0.00 N ATOM 9 CZ ARG A 1 8.104 14.611 -7.206 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.632 13.990 -8.252 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.247 15.234 -7.278 1.00 0.00 N ATOM 0 H1 ARG A 1 4.994 16.248 -3.881 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.491 16.554 -3.153 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.481 15.307 -2.564 1.00 0.00 H new ATOM 0 HA ARG A 1 2.668 15.300 -4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.211 13.748 -6.081 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.974 15.313 -5.888 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.184 14.490 -3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.398 12.931 -4.017 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.585 12.720 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.401 12.757 -6.388 1.00 0.00 H new ATOM 0 HE ARG A 1 7.312 15.477 -5.563 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.737 13.504 -8.196 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.158 13.990 -9.126 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.615 15.721 -6.461 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.773 15.235 -8.152 1.00 0.00 H new ATOM 27 N GLN A 2 2.699 12.586 -4.303 1.00 0.00 N ATOM 28 CA GLN A 2 2.127 11.386 -3.652 1.00 0.00 C ATOM 29 C GLN A 2 2.951 10.141 -3.963 1.00 0.00 C ATOM 30 O GLN A 2 4.140 10.199 -4.201 1.00 0.00 O ATOM 31 CB GLN A 2 0.741 11.285 -4.276 1.00 0.00 C ATOM 32 CG GLN A 2 -0.027 12.580 -4.021 1.00 0.00 C ATOM 33 CD GLN A 2 -0.507 12.598 -2.575 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.200 13.505 -1.827 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.255 11.622 -2.150 1.00 0.00 N ATOM 0 H GLN A 2 2.840 12.505 -5.310 1.00 0.00 H new ATOM 0 HA GLN A 2 2.110 11.460 -2.565 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.825 11.104 -5.348 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.200 10.439 -3.852 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.612 13.441 -4.216 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.876 12.654 -4.700 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.510 10.863 -2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.586 11.616 -1.185 1.00 0.00 H new ATOM 44 N ILE A 3 2.306 9.016 -3.926 1.00 0.00 N ATOM 45 CA ILE A 3 2.971 7.715 -4.172 1.00 0.00 C ATOM 46 C ILE A 3 3.918 7.375 -3.007 1.00 0.00 C ATOM 47 O ILE A 3 4.970 6.795 -3.185 1.00 0.00 O ATOM 48 CB ILE A 3 3.711 7.796 -5.516 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.719 7.504 -6.647 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.810 6.729 -5.573 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.418 8.270 -6.421 1.00 0.00 C ATOM 0 H ILE A 3 1.308 8.943 -3.728 1.00 0.00 H new ATOM 0 HA ILE A 3 2.237 6.911 -4.226 1.00 0.00 H new ATOM 0 HB ILE A 3 4.147 8.790 -5.621 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.155 7.788 -7.605 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.516 6.434 -6.694 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.330 6.793 -6.529 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.520 6.894 -4.762 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.363 5.740 -5.469 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.723 8.053 -7.232 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.976 7.965 -5.473 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.625 9.340 -6.397 1.00 0.00 H new ATOM 63 N LYS A 4 3.528 7.682 -1.801 1.00 0.00 N ATOM 64 CA LYS A 4 4.395 7.310 -0.642 1.00 0.00 C ATOM 65 C LYS A 4 3.631 6.299 0.192 1.00 0.00 C ATOM 66 O LYS A 4 4.132 5.258 0.568 1.00 0.00 O ATOM 67 CB LYS A 4 4.674 8.573 0.188 1.00 0.00 C ATOM 68 CG LYS A 4 3.905 9.760 -0.358 1.00 0.00 C ATOM 69 CD LYS A 4 4.660 10.289 -1.566 1.00 0.00 C ATOM 70 CE LYS A 4 5.920 10.986 -1.070 1.00 0.00 C ATOM 71 NZ LYS A 4 6.829 11.034 -2.249 1.00 0.00 N ATOM 0 H LYS A 4 2.661 8.166 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 4 5.343 6.885 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.393 8.400 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.742 8.791 0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.895 9.463 -0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.810 10.535 0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.917 9.473 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.037 10.984 -2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.697 11.988 -0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.374 10.438 -0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.484 11.835 -2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.371 10.148 -2.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.267 11.152 -3.116 1.00 0.00 H new ATOM 85 N ILE A 5 2.399 6.614 0.453 1.00 0.00 N ATOM 86 CA ILE A 5 1.532 5.710 1.235 1.00 0.00 C ATOM 87 C ILE A 5 0.285 5.357 0.416 1.00 0.00 C ATOM 88 O ILE A 5 -0.467 4.473 0.759 1.00 0.00 O ATOM 89 CB ILE A 5 1.163 6.512 2.481 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.452 7.809 2.075 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.429 6.850 3.270 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.976 7.486 1.629 1.00 0.00 C ATOM 0 H ILE A 5 1.950 7.478 0.150 1.00 0.00 H new ATOM 0 HA ILE A 5 2.018 4.769 1.492 1.00 0.00 H new ATOM 0 HB ILE A 5 0.496 5.916 3.103 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.434 8.505 2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.996 8.297 1.266 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.162 7.422 4.158 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.929 5.928 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.100 7.441 2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.484 8.406 1.340 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.946 6.805 0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.516 7.016 2.451 1.00 0.00 H new ATOM 104 N TRP A 6 0.074 6.060 -0.661 1.00 0.00 N ATOM 105 CA TRP A 6 -1.089 5.836 -1.541 1.00 0.00 C ATOM 106 C TRP A 6 -1.389 4.352 -1.746 1.00 0.00 C ATOM 107 O TRP A 6 -2.002 3.712 -0.917 1.00 0.00 O ATOM 108 CB TRP A 6 -0.628 6.498 -2.849 1.00 0.00 C ATOM 109 CG TRP A 6 0.640 5.846 -3.355 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.792 5.618 -2.662 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.867 5.308 -4.678 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.707 5.017 -3.509 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.175 4.796 -4.759 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.056 5.236 -5.792 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.659 4.229 -5.931 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.525 4.659 -6.985 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.833 4.157 -7.052 1.00 0.00 C ATOM 0 H TRP A 6 0.691 6.810 -0.973 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.017 6.240 -1.136 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.412 6.415 -3.602 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.456 7.562 -2.684 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.962 5.865 -1.625 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.659 4.768 -3.240 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.950 5.627 -5.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.668 3.847 -5.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.121 4.602 -7.849 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.199 3.717 -7.968 1.00 0.00 H new ATOM 128 N PHE A 7 -0.956 3.802 -2.839 1.00 0.00 N ATOM 129 CA PHE A 7 -1.189 2.378 -3.107 1.00 0.00 C ATOM 130 C PHE A 7 -0.630 1.547 -1.951 1.00 0.00 C ATOM 131 O PHE A 7 -0.915 0.383 -1.828 1.00 0.00 O ATOM 132 CB PHE A 7 -0.488 2.143 -4.450 1.00 0.00 C ATOM 133 CG PHE A 7 1.009 2.008 -4.320 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.691 2.504 -3.206 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.716 1.384 -5.351 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.076 2.376 -3.129 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.102 1.254 -5.274 1.00 0.00 C ATOM 138 CZ PHE A 7 3.784 1.750 -4.163 1.00 0.00 C ATOM 0 H PHE A 7 -0.441 4.296 -3.568 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.237 2.086 -3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.890 1.240 -4.910 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.715 2.971 -5.122 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.146 2.985 -2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.187 1.001 -6.211 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.605 2.760 -2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.646 0.771 -6.072 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.858 1.651 -4.100 1.00 0.00 H new ATOM 148 N GLN A 8 0.114 2.172 -1.063 1.00 0.00 N ATOM 149 CA GLN A 8 0.619 1.456 0.121 1.00 0.00 C ATOM 150 C GLN A 8 -0.594 1.230 1.006 1.00 0.00 C ATOM 151 O GLN A 8 -0.750 0.205 1.636 1.00 0.00 O ATOM 152 CB GLN A 8 1.622 2.411 0.761 1.00 0.00 C ATOM 153 CG GLN A 8 1.365 2.513 2.257 1.00 0.00 C ATOM 154 CD GLN A 8 1.652 1.175 2.936 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.747 0.655 2.848 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.701 0.593 3.617 1.00 0.00 N ATOM 0 H GLN A 8 0.386 3.153 -1.122 1.00 0.00 H new ATOM 0 HA GLN A 8 1.101 0.498 -0.076 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.638 2.058 0.582 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.542 3.396 0.302 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.995 3.290 2.689 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.330 2.805 2.436 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.217 1.032 3.689 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.876 -0.300 4.077 1.00 0.00 H new ATOM 165 N ASN A 9 -1.479 2.193 1.008 1.00 0.00 N ATOM 166 CA ASN A 9 -2.724 2.050 1.809 1.00 0.00 C ATOM 167 C ASN A 9 -3.645 1.070 1.101 1.00 0.00 C ATOM 168 O ASN A 9 -4.475 0.424 1.698 1.00 0.00 O ATOM 169 CB ASN A 9 -3.335 3.439 1.871 1.00 0.00 C ATOM 170 CG ASN A 9 -2.747 4.216 3.046 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.437 4.519 4.000 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.494 4.549 3.013 1.00 0.00 N ATOM 0 H ASN A 9 -1.391 3.068 0.491 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.545 1.668 2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.143 3.972 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.417 3.365 1.978 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.083 5.067 3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.919 4.293 2.210 1.00 0.00 H new ATOM 179 N ARG A 10 -3.448 0.931 -0.165 1.00 0.00 N ATOM 180 CA ARG A 10 -4.220 -0.053 -0.956 1.00 0.00 C ATOM 181 C ARG A 10 -3.384 -1.334 -0.953 1.00 0.00 C ATOM 182 O ARG A 10 -3.849 -2.420 -1.238 1.00 0.00 O ATOM 183 CB ARG A 10 -4.324 0.606 -2.334 1.00 0.00 C ATOM 184 CG ARG A 10 -3.360 -0.042 -3.337 1.00 0.00 C ATOM 185 CD ARG A 10 -3.485 0.660 -4.688 1.00 0.00 C ATOM 186 NE ARG A 10 -4.704 0.078 -5.315 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.599 -0.645 -6.396 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.022 -0.151 -7.458 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.069 -1.862 -6.415 1.00 0.00 N ATOM 0 H ARG A 10 -2.768 1.469 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.216 -0.310 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.346 0.522 -2.703 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.102 1.670 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.336 0.029 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.588 -1.103 -3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.582 1.739 -4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.603 0.488 -5.305 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.621 0.245 -4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.653 0.800 -7.442 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.940 -0.716 -8.303 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.519 -2.248 -5.585 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.987 -2.427 -7.260 1.00 0.00 H new ATOM 203 N ARG A 11 -2.140 -1.177 -0.578 1.00 0.00 N ATOM 204 CA ARG A 11 -1.199 -2.314 -0.472 1.00 0.00 C ATOM 205 C ARG A 11 -1.438 -2.991 0.852 1.00 0.00 C ATOM 206 O ARG A 11 -1.531 -4.195 0.945 1.00 0.00 O ATOM 207 CB ARG A 11 0.188 -1.665 -0.468 1.00 0.00 C ATOM 208 CG ARG A 11 1.148 -2.476 -1.330 1.00 0.00 C ATOM 209 CD ARG A 11 2.582 -2.054 -1.024 1.00 0.00 C ATOM 210 NE ARG A 11 2.733 -0.737 -1.703 1.00 0.00 N ATOM 211 CZ ARG A 11 3.924 -0.267 -1.956 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.593 -0.706 -2.987 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.446 0.641 -1.179 1.00 0.00 N ATOM 0 H ARG A 11 -1.733 -0.274 -0.335 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.309 -3.047 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.122 -0.645 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.566 -1.604 0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.020 -3.540 -1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.928 -2.318 -2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.751 -1.969 0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.300 -2.781 -1.403 1.00 0.00 H new ATOM 0 HE ARG A 11 1.906 -0.203 -1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.185 -1.416 -3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.524 -0.339 -3.185 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.923 0.984 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.377 1.008 -1.377 1.00 0.00 H new ATOM 227 N MET A 12 -1.560 -2.205 1.885 1.00 0.00 N ATOM 228 CA MET A 12 -1.817 -2.777 3.220 1.00 0.00 C ATOM 229 C MET A 12 -3.013 -3.728 3.112 1.00 0.00 C ATOM 230 O MET A 12 -3.127 -4.715 3.812 1.00 0.00 O ATOM 231 CB MET A 12 -2.128 -1.572 4.098 1.00 0.00 C ATOM 232 CG MET A 12 -3.496 -1.047 3.730 1.00 0.00 C ATOM 233 SD MET A 12 -3.849 0.466 4.659 1.00 0.00 S ATOM 234 CE MET A 12 -4.426 -0.328 6.178 1.00 0.00 C ATOM 0 H MET A 12 -1.491 -1.188 1.854 1.00 0.00 H new ATOM 0 HA MET A 12 -0.985 -3.350 3.630 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.102 -1.854 5.151 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.375 -0.797 3.957 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.541 -0.845 2.660 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.254 -1.801 3.945 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.818 0.429 6.858 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.213 -1.043 5.938 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.595 -0.848 6.655 1.00 0.00 H new ATOM 244 N LYS A 13 -3.888 -3.415 2.198 1.00 0.00 N ATOM 245 CA LYS A 13 -5.099 -4.251 1.943 1.00 0.00 C ATOM 246 C LYS A 13 -4.722 -5.454 1.080 1.00 0.00 C ATOM 247 O LYS A 13 -5.369 -5.741 0.091 1.00 0.00 O ATOM 248 CB LYS A 13 -6.027 -3.333 1.155 1.00 0.00 C ATOM 249 CG LYS A 13 -6.136 -2.009 1.884 1.00 0.00 C ATOM 250 CD LYS A 13 -6.504 -2.252 3.354 1.00 0.00 C ATOM 251 CE LYS A 13 -7.916 -2.816 3.442 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.751 -4.291 3.571 1.00 0.00 N ATOM 0 H LYS A 13 -3.813 -2.592 1.600 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.551 -4.628 2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.640 -3.179 0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.011 -3.789 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.191 -1.470 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.892 -1.383 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.796 -2.946 3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.439 -1.319 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.450 -2.405 4.299 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.495 -2.563 2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.606 -4.700 3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.602 -4.707 2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.929 -4.497 4.174 1.00 0.00 H new ATOM 266 N TRP A 14 -3.650 -6.122 1.400 1.00 0.00 N ATOM 267 CA TRP A 14 -3.209 -7.241 0.551 1.00 0.00 C ATOM 268 C TRP A 14 -3.353 -8.607 1.212 1.00 0.00 C ATOM 269 O TRP A 14 -4.072 -8.795 2.174 1.00 0.00 O ATOM 270 CB TRP A 14 -1.742 -6.936 0.327 1.00 0.00 C ATOM 271 CG TRP A 14 -1.542 -6.553 -1.059 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.900 -5.406 -1.621 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.943 -7.352 -2.048 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.518 -5.445 -2.962 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.913 -6.661 -3.263 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.422 -8.620 -1.965 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.357 -7.246 -4.400 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.134 -9.229 -3.079 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.173 -8.545 -4.309 1.00 0.00 C ATOM 0 H TRP A 14 -3.066 -5.935 2.215 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.812 -7.310 -0.354 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.420 -6.132 0.989 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.136 -7.809 0.567 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.400 -4.586 -1.127 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.662 -4.687 -3.629 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.446 -9.148 -1.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.334 -6.709 -5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.537 -10.228 -3.004 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.608 -9.016 -5.178 1.00 0.00 H new ATOM 290 N LYS A 15 -2.651 -9.560 0.663 1.00 0.00 N ATOM 291 CA LYS A 15 -2.685 -10.949 1.183 1.00 0.00 C ATOM 292 C LYS A 15 -1.264 -11.395 1.554 1.00 0.00 C ATOM 293 O LYS A 15 -1.053 -12.496 2.024 1.00 0.00 O ATOM 294 CB LYS A 15 -3.232 -11.822 0.035 1.00 0.00 C ATOM 295 CG LYS A 15 -3.067 -11.126 -1.326 1.00 0.00 C ATOM 296 CD LYS A 15 -4.086 -9.986 -1.458 1.00 0.00 C ATOM 297 CE LYS A 15 -5.143 -10.353 -2.502 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.231 -9.165 -3.397 1.00 0.00 N ATOM 0 H LYS A 15 -2.042 -9.426 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.306 -11.032 2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.709 -12.778 0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.286 -12.037 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.055 -10.733 -1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.208 -11.846 -2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.562 -9.798 -0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.580 -9.065 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.855 -11.245 -3.058 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.104 -10.566 -2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.937 -9.342 -4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.513 -8.332 -2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.304 -8.991 -3.835 1.00 0.00 H new ATOM 312 N LYS A 16 -0.285 -10.546 1.335 1.00 0.00 N ATOM 313 CA LYS A 16 1.127 -10.909 1.662 1.00 0.00 C ATOM 314 C LYS A 16 1.224 -11.478 3.082 1.00 0.00 C ATOM 315 O LYS A 16 0.672 -10.868 3.982 1.00 0.00 O ATOM 316 CB LYS A 16 1.910 -9.597 1.558 1.00 0.00 C ATOM 317 CG LYS A 16 2.777 -9.612 0.293 1.00 0.00 C ATOM 318 CD LYS A 16 2.259 -8.572 -0.706 1.00 0.00 C ATOM 319 CE LYS A 16 3.258 -7.418 -0.812 1.00 0.00 C ATOM 320 NZ LYS A 16 3.120 -6.917 -2.207 1.00 0.00 N ATOM 321 OXT LYS A 16 1.850 -12.514 3.242 1.00 0.00 O ATOM 0 H LYS A 16 -0.408 -9.613 0.942 1.00 0.00 H new ATOM 0 HA LYS A 16 1.516 -11.674 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.221 -8.753 1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.538 -9.466 2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.814 -9.397 0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.759 -10.604 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.115 -9.032 -1.683 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.288 -8.197 -0.384 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.035 -6.635 -0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.275 -7.756 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.775 -6.123 -2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.345 -7.682 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.144 -6.595 -2.365 1.00 0.00 H new TER 335 LYS A 16