USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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= 0.0862 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.225 X(o=-0.22,f=-0.032) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0181) USER MOD Single : A 8 GLN : amide:sc= -3.62! C(o=-3.6!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -1.02 X(o=-1,f=-1.3) USER MOD Single : A 12 MET CE :methyl 151:sc= 0 (180deg=-0.307) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.24 (180deg=-3.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0563 (180deg=-0.862) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.760 15.999 -3.164 1.00 0.00 N ATOM 2 CA ARG A 1 3.705 14.854 -4.119 1.00 0.00 C ATOM 3 C ARG A 1 3.098 13.632 -3.442 1.00 0.00 C ATOM 4 O ARG A 1 2.838 13.627 -2.255 1.00 0.00 O ATOM 5 CB ARG A 1 5.159 14.597 -4.518 1.00 0.00 C ATOM 6 CG ARG A 1 5.205 13.663 -5.727 1.00 0.00 C ATOM 7 CD ARG A 1 6.606 13.695 -6.333 1.00 0.00 C ATOM 8 NE ARG A 1 7.463 12.953 -5.368 1.00 0.00 N ATOM 9 CZ ARG A 1 8.763 13.019 -5.465 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.383 12.336 -6.388 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.442 13.768 -4.640 1.00 0.00 N ATOM 0 H1 ARG A 1 3.147 16.766 -3.506 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.433 15.686 -2.228 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.738 16.344 -3.092 1.00 0.00 H new ATOM 0 HA ARG A 1 3.083 15.068 -4.988 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.653 15.539 -4.755 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.702 14.154 -3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.949 12.647 -5.427 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.468 13.972 -6.468 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.621 13.225 -7.316 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.956 14.719 -6.464 1.00 0.00 H new ATOM 0 HE ARG A 1 7.034 12.393 -4.631 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.852 11.751 -7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.399 12.387 -6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.957 14.302 -3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.458 13.819 -4.716 1.00 0.00 H new ATOM 27 N GLN A 2 2.832 12.611 -4.203 1.00 0.00 N ATOM 28 CA GLN A 2 2.196 11.402 -3.636 1.00 0.00 C ATOM 29 C GLN A 2 3.001 10.146 -3.951 1.00 0.00 C ATOM 30 O GLN A 2 4.192 10.185 -4.183 1.00 0.00 O ATOM 31 CB GLN A 2 0.846 11.361 -4.340 1.00 0.00 C ATOM 32 CG GLN A 2 0.093 12.658 -4.061 1.00 0.00 C ATOM 33 CD GLN A 2 -0.448 12.621 -2.638 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.206 13.516 -1.854 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.180 11.608 -2.272 1.00 0.00 N ATOM 0 H GLN A 2 3.031 12.566 -5.202 1.00 0.00 H new ATOM 0 HA GLN A 2 2.122 11.436 -2.549 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.986 11.232 -5.413 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.266 10.507 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.756 13.513 -4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.725 12.779 -4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.381 10.858 -2.934 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.553 11.564 -1.323 1.00 0.00 H new ATOM 44 N ILE A 3 2.334 9.034 -3.924 1.00 0.00 N ATOM 45 CA ILE A 3 2.973 7.722 -4.176 1.00 0.00 C ATOM 46 C ILE A 3 3.917 7.361 -3.013 1.00 0.00 C ATOM 47 O ILE A 3 4.965 6.777 -3.198 1.00 0.00 O ATOM 48 CB ILE A 3 3.711 7.797 -5.521 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.711 7.519 -6.647 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.798 6.716 -5.585 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.427 8.311 -6.420 1.00 0.00 C ATOM 0 H ILE A 3 1.334 8.980 -3.730 1.00 0.00 H new ATOM 0 HA ILE A 3 2.225 6.931 -4.232 1.00 0.00 H new ATOM 0 HB ILE A 3 4.160 8.785 -5.625 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.149 7.791 -7.607 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.487 6.453 -6.689 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.316 6.777 -6.542 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.512 6.870 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.339 5.732 -5.483 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.725 8.104 -7.227 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.983 8.019 -5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.655 9.377 -6.401 1.00 0.00 H new ATOM 63 N LYS A 4 3.529 7.656 -1.804 1.00 0.00 N ATOM 64 CA LYS A 4 4.391 7.264 -0.649 1.00 0.00 C ATOM 65 C LYS A 4 3.611 6.260 0.181 1.00 0.00 C ATOM 66 O LYS A 4 4.097 5.209 0.551 1.00 0.00 O ATOM 67 CB LYS A 4 4.693 8.517 0.188 1.00 0.00 C ATOM 68 CG LYS A 4 3.939 9.719 -0.346 1.00 0.00 C ATOM 69 CD LYS A 4 4.702 10.252 -1.545 1.00 0.00 C ATOM 70 CE LYS A 4 5.959 10.945 -1.037 1.00 0.00 C ATOM 71 NZ LYS A 4 6.859 11.041 -2.221 1.00 0.00 N ATOM 0 H LYS A 4 2.666 8.144 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 4 5.331 6.826 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.415 8.341 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.764 8.719 0.174 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.926 9.437 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.851 10.487 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.963 9.439 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.084 10.950 -2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.729 11.932 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.425 10.375 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.677 11.639 -1.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.189 10.091 -2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.340 11.460 -3.019 1.00 0.00 H new ATOM 85 N ILE A 5 2.385 6.592 0.449 1.00 0.00 N ATOM 86 CA ILE A 5 1.507 5.697 1.226 1.00 0.00 C ATOM 87 C ILE A 5 0.259 5.354 0.404 1.00 0.00 C ATOM 88 O ILE A 5 -0.500 4.474 0.745 1.00 0.00 O ATOM 89 CB ILE A 5 1.139 6.500 2.472 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.438 7.802 2.064 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.406 6.831 3.263 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.990 7.490 1.610 1.00 0.00 C ATOM 0 H ILE A 5 1.949 7.466 0.154 1.00 0.00 H new ATOM 0 HA ILE A 5 1.985 4.752 1.483 1.00 0.00 H new ATOM 0 HB ILE A 5 0.467 5.907 3.092 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.421 8.497 2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.989 8.288 1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.141 7.404 4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.900 5.907 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.081 7.419 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.490 8.414 1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.961 6.810 0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.538 7.023 2.428 1.00 0.00 H new ATOM 104 N TRP A 6 0.055 6.059 -0.671 1.00 0.00 N ATOM 105 CA TRP A 6 -1.109 5.844 -1.553 1.00 0.00 C ATOM 106 C TRP A 6 -1.415 4.363 -1.760 1.00 0.00 C ATOM 107 O TRP A 6 -2.031 3.724 -0.933 1.00 0.00 O ATOM 108 CB TRP A 6 -0.645 6.508 -2.859 1.00 0.00 C ATOM 109 CG TRP A 6 0.620 5.852 -3.368 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.772 5.622 -2.677 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.845 5.319 -4.692 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.687 5.024 -3.529 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.151 4.807 -4.779 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.031 5.253 -5.807 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.633 4.245 -5.954 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.497 4.680 -7.001 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.805 4.178 -7.074 1.00 0.00 C ATOM 0 H TRP A 6 0.678 6.805 -0.981 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.035 6.253 -1.149 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.430 6.431 -3.612 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.468 7.570 -2.691 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.943 5.865 -1.639 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.640 4.775 -3.263 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.974 5.646 -5.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.642 3.863 -6.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.151 4.626 -7.863 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.169 3.742 -7.993 1.00 0.00 H new ATOM 128 N PHE A 7 -0.984 3.812 -2.854 1.00 0.00 N ATOM 129 CA PHE A 7 -1.224 2.388 -3.122 1.00 0.00 C ATOM 130 C PHE A 7 -0.660 1.555 -1.970 1.00 0.00 C ATOM 131 O PHE A 7 -0.942 0.390 -1.849 1.00 0.00 O ATOM 132 CB PHE A 7 -0.533 2.153 -4.469 1.00 0.00 C ATOM 133 CG PHE A 7 0.965 2.010 -4.345 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.654 2.510 -3.238 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.664 1.376 -5.375 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.038 2.375 -3.167 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.049 1.239 -5.302 1.00 0.00 C ATOM 138 CZ PHE A 7 3.739 1.740 -4.198 1.00 0.00 C ATOM 0 H PHE A 7 -0.467 4.304 -3.582 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.273 2.098 -3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.942 1.253 -4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.759 2.984 -5.137 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.115 3.000 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.129 0.991 -6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.573 2.762 -2.312 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.587 0.746 -6.098 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.813 1.638 -4.139 1.00 0.00 H new ATOM 148 N GLN A 8 0.084 2.178 -1.082 1.00 0.00 N ATOM 149 CA GLN A 8 0.594 1.460 0.097 1.00 0.00 C ATOM 150 C GLN A 8 -0.616 1.238 0.987 1.00 0.00 C ATOM 151 O GLN A 8 -0.768 0.216 1.625 1.00 0.00 O ATOM 152 CB GLN A 8 1.602 2.414 0.734 1.00 0.00 C ATOM 153 CG GLN A 8 1.349 2.517 2.231 1.00 0.00 C ATOM 154 CD GLN A 8 1.618 1.173 2.909 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.696 0.624 2.796 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.670 0.620 3.615 1.00 0.00 N ATOM 0 H GLN A 8 0.353 3.160 -1.138 1.00 0.00 H new ATOM 0 HA GLN A 8 1.073 0.502 -0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.616 2.059 0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.522 3.399 0.275 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.991 3.285 2.663 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.319 2.824 2.412 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.234 1.084 3.708 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.833 -0.276 4.074 1.00 0.00 H new ATOM 165 N ASN A 9 -1.504 2.198 0.985 1.00 0.00 N ATOM 166 CA ASN A 9 -2.747 2.056 1.791 1.00 0.00 C ATOM 167 C ASN A 9 -3.670 1.076 1.087 1.00 0.00 C ATOM 168 O ASN A 9 -4.503 0.435 1.686 1.00 0.00 O ATOM 169 CB ASN A 9 -3.357 3.446 1.852 1.00 0.00 C ATOM 170 CG ASN A 9 -2.776 4.222 3.030 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.469 4.521 3.981 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.524 4.559 3.002 1.00 0.00 N ATOM 0 H ASN A 9 -1.421 3.070 0.462 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.566 1.675 2.796 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.160 3.979 0.922 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.440 3.372 1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.118 5.077 3.781 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.945 4.306 2.201 1.00 0.00 H new ATOM 179 N ARG A 10 -3.471 0.928 -0.179 1.00 0.00 N ATOM 180 CA ARG A 10 -4.244 -0.056 -0.967 1.00 0.00 C ATOM 181 C ARG A 10 -3.406 -1.335 -0.968 1.00 0.00 C ATOM 182 O ARG A 10 -3.867 -2.421 -1.258 1.00 0.00 O ATOM 183 CB ARG A 10 -4.356 0.605 -2.343 1.00 0.00 C ATOM 184 CG ARG A 10 -3.391 -0.035 -3.350 1.00 0.00 C ATOM 185 CD ARG A 10 -3.522 0.676 -4.696 1.00 0.00 C ATOM 186 NE ARG A 10 -4.772 0.135 -5.298 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.713 -0.600 -6.374 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.740 -0.039 -7.551 1.00 0.00 N ATOM 189 NH2 ARG A 10 -4.629 -1.899 -6.272 1.00 0.00 N ATOM 0 H ARG A 10 -2.788 1.460 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.238 -0.316 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.379 0.516 -2.709 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.140 1.670 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.366 0.037 -2.986 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.615 -1.096 -3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.582 1.757 -4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.660 0.478 -5.333 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.675 0.339 -4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.807 0.976 -7.631 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.694 -0.615 -8.392 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.610 -2.338 -5.352 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.583 -2.475 -7.113 1.00 0.00 H new ATOM 203 N ARG A 11 -2.163 -1.175 -0.589 1.00 0.00 N ATOM 204 CA ARG A 11 -1.221 -2.310 -0.487 1.00 0.00 C ATOM 205 C ARG A 11 -1.453 -2.983 0.842 1.00 0.00 C ATOM 206 O ARG A 11 -1.547 -4.186 0.940 1.00 0.00 O ATOM 207 CB ARG A 11 0.165 -1.663 -0.490 1.00 0.00 C ATOM 208 CG ARG A 11 1.122 -2.477 -1.351 1.00 0.00 C ATOM 209 CD ARG A 11 2.556 -2.055 -1.052 1.00 0.00 C ATOM 210 NE ARG A 11 2.705 -0.740 -1.733 1.00 0.00 N ATOM 211 CZ ARG A 11 3.894 -0.269 -1.988 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.563 -0.709 -3.019 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.417 0.640 -1.211 1.00 0.00 N ATOM 0 H ARG A 11 -1.759 -0.272 -0.340 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.334 -3.043 -1.286 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.098 -0.644 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.546 -1.598 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.995 -3.541 -1.150 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.899 -2.324 -2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.729 -1.969 0.021 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.272 -2.783 -1.433 1.00 0.00 H new ATOM 0 HE ARG A 11 1.877 -0.207 -2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.156 -1.421 -3.625 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.493 -0.341 -3.218 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.896 0.982 -0.404 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.347 1.008 -1.411 1.00 0.00 H new ATOM 227 N MET A 12 -1.565 -2.192 1.873 1.00 0.00 N ATOM 228 CA MET A 12 -1.814 -2.758 3.213 1.00 0.00 C ATOM 229 C MET A 12 -3.008 -3.711 3.117 1.00 0.00 C ATOM 230 O MET A 12 -3.115 -4.694 3.821 1.00 0.00 O ATOM 231 CB MET A 12 -2.123 -1.550 4.088 1.00 0.00 C ATOM 232 CG MET A 12 -3.492 -1.025 3.722 1.00 0.00 C ATOM 233 SD MET A 12 -3.848 0.483 4.659 1.00 0.00 S ATOM 234 CE MET A 12 -4.599 -0.317 6.097 1.00 0.00 C ATOM 0 H MET A 12 -1.493 -1.175 1.837 1.00 0.00 H new ATOM 0 HA MET A 12 -0.978 -3.327 3.620 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.094 -1.829 5.141 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.370 -0.776 3.943 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.537 -0.818 2.653 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.249 -1.781 3.932 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.434 0.297 6.982 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.670 -0.433 5.931 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.146 -1.297 6.246 1.00 0.00 H new ATOM 244 N LYS A 13 -3.890 -3.404 2.208 1.00 0.00 N ATOM 245 CA LYS A 13 -5.099 -4.247 1.968 1.00 0.00 C ATOM 246 C LYS A 13 -4.719 -5.462 1.125 1.00 0.00 C ATOM 247 O LYS A 13 -5.361 -5.761 0.135 1.00 0.00 O ATOM 248 CB LYS A 13 -6.032 -3.343 1.172 1.00 0.00 C ATOM 249 CG LYS A 13 -6.145 -2.009 1.884 1.00 0.00 C ATOM 250 CD LYS A 13 -6.505 -2.236 3.360 1.00 0.00 C ATOM 251 CE LYS A 13 -7.914 -2.805 3.463 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.742 -4.278 3.610 1.00 0.00 N ATOM 0 H LYS A 13 -3.823 -2.584 1.605 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.549 -4.613 2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.648 -3.200 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.015 -3.805 1.077 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.203 -1.466 1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.907 -1.394 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.791 -2.921 3.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.441 -1.296 3.909 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.445 -2.385 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.499 -2.565 2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.571 -4.678 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.647 -4.712 2.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.887 -4.474 4.169 1.00 0.00 H new ATOM 266 N TRP A 14 -3.646 -6.124 1.457 1.00 0.00 N ATOM 267 CA TRP A 14 -3.200 -7.252 0.624 1.00 0.00 C ATOM 268 C TRP A 14 -3.298 -8.610 1.310 1.00 0.00 C ATOM 269 O TRP A 14 -3.936 -8.789 2.328 1.00 0.00 O ATOM 270 CB TRP A 14 -1.745 -6.927 0.367 1.00 0.00 C ATOM 271 CG TRP A 14 -1.582 -6.584 -1.031 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.943 -5.449 -1.614 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.026 -7.421 -2.013 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.600 -5.532 -2.965 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.023 -6.768 -3.248 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.522 -8.692 -1.904 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.507 -7.398 -4.383 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.010 -9.345 -3.013 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.003 -8.703 -4.265 1.00 0.00 C ATOM 0 H TRP A 14 -3.065 -5.925 2.271 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.824 -7.347 -0.265 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.427 -6.098 0.998 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.117 -7.781 0.622 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.418 -4.609 -1.130 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.751 -4.791 -3.649 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.524 -9.188 -0.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.500 -6.891 -5.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.380 -10.348 -2.917 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.403 -9.210 -5.131 1.00 0.00 H new ATOM 290 N LYS A 15 -2.639 -9.565 0.712 1.00 0.00 N ATOM 291 CA LYS A 15 -2.621 -10.953 1.233 1.00 0.00 C ATOM 292 C LYS A 15 -1.168 -11.425 1.366 1.00 0.00 C ATOM 293 O LYS A 15 -0.900 -12.599 1.526 1.00 0.00 O ATOM 294 CB LYS A 15 -3.356 -11.811 0.187 1.00 0.00 C ATOM 295 CG LYS A 15 -3.297 -11.158 -1.201 1.00 0.00 C ATOM 296 CD LYS A 15 -4.271 -9.975 -1.256 1.00 0.00 C ATOM 297 CE LYS A 15 -5.451 -10.317 -2.166 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.457 -9.256 -3.211 1.00 0.00 N ATOM 0 H LYS A 15 -2.097 -9.431 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.096 -11.027 2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.907 -12.803 0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.396 -11.944 0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.283 -10.817 -1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.553 -11.888 -1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.629 -9.740 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.759 -9.087 -1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.333 -11.306 -2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.388 -10.327 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.241 -9.425 -3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.578 -8.326 -2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.556 -9.275 -3.730 1.00 0.00 H new ATOM 312 N LYS A 16 -0.227 -10.512 1.281 1.00 0.00 N ATOM 313 CA LYS A 16 1.217 -10.890 1.379 1.00 0.00 C ATOM 314 C LYS A 16 1.457 -11.834 2.564 1.00 0.00 C ATOM 315 O LYS A 16 0.995 -11.519 3.649 1.00 0.00 O ATOM 316 CB LYS A 16 1.963 -9.573 1.593 1.00 0.00 C ATOM 317 CG LYS A 16 1.765 -8.650 0.380 1.00 0.00 C ATOM 318 CD LYS A 16 2.121 -9.374 -0.929 1.00 0.00 C ATOM 319 CE LYS A 16 3.519 -9.992 -0.823 1.00 0.00 C ATOM 320 NZ LYS A 16 4.433 -8.837 -0.606 1.00 0.00 N ATOM 321 OXT LYS A 16 2.095 -12.853 2.364 1.00 0.00 O ATOM 0 H LYS A 16 -0.401 -9.516 1.147 1.00 0.00 H new ATOM 0 HA LYS A 16 1.555 -11.416 0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.599 -9.083 2.496 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.025 -9.768 1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.730 -8.311 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.387 -7.762 0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.386 -10.151 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.087 -8.673 -1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.576 -10.701 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.780 -10.537 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.402 -9.106 -0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.123 -8.034 -1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.414 -8.563 0.397 1.00 0.00 H new TER 335 LYS A 16