USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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+ -117:sc= 0.0802 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.029) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.28) USER MOD Single : A 8 GLN : amide:sc= -3.77! C(o=-3.8!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -1.07 X(o=-1.1,f=-1.3) USER MOD Single : A 12 MET CE :methyl -114:sc= -0.588 (180deg=-3.04!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 3.573 16.065 -2.979 1.00 0.00 N ATOM 2 CA ARG A 1 3.567 14.928 -3.947 1.00 0.00 C ATOM 3 C ARG A 1 2.990 13.681 -3.289 1.00 0.00 C ATOM 4 O ARG A 1 2.736 13.651 -2.101 1.00 0.00 O ATOM 5 CB ARG A 1 5.034 14.724 -4.330 1.00 0.00 C ATOM 6 CG ARG A 1 5.137 13.685 -5.446 1.00 0.00 C ATOM 7 CD ARG A 1 6.554 13.705 -6.014 1.00 0.00 C ATOM 8 NE ARG A 1 7.413 13.157 -4.927 1.00 0.00 N ATOM 9 CZ ARG A 1 8.695 13.009 -5.119 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.127 12.293 -6.121 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.546 13.577 -4.308 1.00 0.00 N ATOM 0 H1 ARG A 1 2.953 16.823 -3.330 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.228 15.736 -2.055 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.542 16.429 -2.877 1.00 0.00 H new ATOM 0 HA ARG A 1 2.950 15.129 -4.823 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.469 15.668 -4.658 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.604 14.396 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.900 12.693 -5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.413 13.903 -6.231 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.626 13.099 -6.917 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.857 14.717 -6.284 1.00 0.00 H new ATOM 0 HE ARG A 1 6.998 12.897 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.462 11.849 -6.754 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.129 12.178 -6.271 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.209 14.136 -3.525 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.548 13.461 -4.458 1.00 0.00 H new ATOM 27 N GLN A 2 2.739 12.668 -4.068 1.00 0.00 N ATOM 28 CA GLN A 2 2.129 11.438 -3.518 1.00 0.00 C ATOM 29 C GLN A 2 2.942 10.198 -3.879 1.00 0.00 C ATOM 30 O GLN A 2 4.127 10.257 -4.137 1.00 0.00 O ATOM 31 CB GLN A 2 0.767 11.397 -4.199 1.00 0.00 C ATOM 32 CG GLN A 2 0.005 12.680 -3.880 1.00 0.00 C ATOM 33 CD GLN A 2 -0.505 12.613 -2.447 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.263 13.504 -1.657 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.208 11.582 -2.078 1.00 0.00 N ATOM 0 H GLN A 2 2.933 12.644 -5.069 1.00 0.00 H new ATOM 0 HA GLN A 2 2.076 11.446 -2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.890 11.292 -5.277 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.202 10.530 -3.856 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.655 13.545 -4.008 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.829 12.804 -4.571 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.409 10.837 -2.745 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.558 11.519 -1.122 1.00 0.00 H new ATOM 44 N ILE A 3 2.288 9.079 -3.860 1.00 0.00 N ATOM 45 CA ILE A 3 2.934 7.778 -4.153 1.00 0.00 C ATOM 46 C ILE A 3 3.904 7.399 -3.020 1.00 0.00 C ATOM 47 O ILE A 3 4.953 6.829 -3.239 1.00 0.00 O ATOM 48 CB ILE A 3 3.643 7.887 -5.512 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.622 7.636 -6.626 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.728 6.809 -5.622 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.328 8.396 -6.342 1.00 0.00 C ATOM 0 H ILE A 3 1.293 9.010 -3.645 1.00 0.00 H new ATOM 0 HA ILE A 3 2.191 6.982 -4.209 1.00 0.00 H new ATOM 0 HB ILE A 3 4.087 8.878 -5.602 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.034 7.952 -7.584 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.415 6.569 -6.705 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.227 6.892 -6.588 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.458 6.945 -4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.272 5.823 -5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.612 8.208 -7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.909 8.059 -5.394 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.538 9.464 -6.287 1.00 0.00 H new ATOM 63 N LYS A 4 3.537 7.661 -1.797 1.00 0.00 N ATOM 64 CA LYS A 4 4.427 7.250 -0.669 1.00 0.00 C ATOM 65 C LYS A 4 3.673 6.220 0.151 1.00 0.00 C ATOM 66 O LYS A 4 4.173 5.162 0.481 1.00 0.00 O ATOM 67 CB LYS A 4 4.731 8.487 0.192 1.00 0.00 C ATOM 68 CG LYS A 4 3.954 9.693 -0.299 1.00 0.00 C ATOM 69 CD LYS A 4 4.682 10.258 -1.505 1.00 0.00 C ATOM 70 CE LYS A 4 5.950 10.945 -1.015 1.00 0.00 C ATOM 71 NZ LYS A 4 6.820 11.065 -2.217 1.00 0.00 N ATOM 0 H LYS A 4 2.674 8.134 -1.529 1.00 0.00 H new ATOM 0 HA LYS A 4 5.365 6.830 -1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.475 8.283 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.799 8.701 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.936 9.408 -0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.878 10.444 0.487 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.928 9.462 -2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.046 10.967 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.728 11.924 -0.590 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.437 10.362 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.546 11.791 -2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.280 10.152 -2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.242 11.337 -3.038 1.00 0.00 H new ATOM 85 N ILE A 5 2.452 6.537 0.455 1.00 0.00 N ATOM 86 CA ILE A 5 1.595 5.618 1.227 1.00 0.00 C ATOM 87 C ILE A 5 0.327 5.300 0.427 1.00 0.00 C ATOM 88 O ILE A 5 -0.423 4.410 0.759 1.00 0.00 O ATOM 89 CB ILE A 5 1.259 6.383 2.506 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.549 7.696 2.156 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.546 6.690 3.275 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.891 7.400 1.732 1.00 0.00 C ATOM 0 H ILE A 5 2.005 7.416 0.193 1.00 0.00 H new ATOM 0 HA ILE A 5 2.079 4.666 1.443 1.00 0.00 H new ATOM 0 HB ILE A 5 0.602 5.772 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.556 8.366 3.016 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.079 8.205 1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.304 7.236 4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.047 5.757 3.533 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.205 7.296 2.654 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.396 8.333 1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.886 6.746 0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.418 6.909 2.551 1.00 0.00 H new ATOM 104 N TRP A 6 0.097 6.039 -0.620 1.00 0.00 N ATOM 105 CA TRP A 6 -1.088 5.852 -1.480 1.00 0.00 C ATOM 106 C TRP A 6 -1.407 4.378 -1.721 1.00 0.00 C ATOM 107 O TRP A 6 -2.006 3.719 -0.897 1.00 0.00 O ATOM 108 CB TRP A 6 -0.649 6.550 -2.778 1.00 0.00 C ATOM 109 CG TRP A 6 0.600 5.901 -3.331 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.765 5.645 -2.673 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.792 5.401 -4.674 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.656 5.060 -3.558 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.093 4.880 -4.802 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.046 5.370 -5.772 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.544 4.343 -6.001 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.390 4.823 -6.992 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.692 4.311 -7.104 1.00 0.00 C ATOM 0 H TRP A 6 0.712 6.795 -0.921 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.003 6.252 -1.044 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.450 6.498 -3.515 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.462 7.606 -2.585 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.962 5.862 -1.633 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.611 4.795 -3.318 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.046 5.770 -5.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.548 3.953 -6.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.276 4.797 -7.842 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.032 3.894 -8.040 1.00 0.00 H new ATOM 128 N PHE A 7 -1.005 3.857 -2.841 1.00 0.00 N ATOM 129 CA PHE A 7 -1.259 2.443 -3.144 1.00 0.00 C ATOM 130 C PHE A 7 -0.678 1.574 -2.028 1.00 0.00 C ATOM 131 O PHE A 7 -0.969 0.409 -1.934 1.00 0.00 O ATOM 132 CB PHE A 7 -0.596 2.243 -4.510 1.00 0.00 C ATOM 133 CG PHE A 7 0.903 2.088 -4.421 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.616 2.549 -3.312 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.578 1.486 -5.485 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.000 2.404 -3.271 1.00 0.00 C ATOM 137 CE2 PHE A 7 2.963 1.340 -5.443 1.00 0.00 C ATOM 138 CZ PHE A 7 3.677 1.800 -4.337 1.00 0.00 C ATOM 0 H PHE A 7 -0.503 4.368 -3.567 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.311 2.161 -3.191 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.019 1.359 -4.987 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.830 3.094 -5.150 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.095 3.016 -2.489 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.025 1.133 -6.343 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.553 2.759 -2.414 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.483 0.871 -6.266 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.751 1.690 -4.303 1.00 0.00 H new ATOM 148 N GLN A 8 0.092 2.165 -1.140 1.00 0.00 N ATOM 149 CA GLN A 8 0.623 1.409 0.008 1.00 0.00 C ATOM 150 C GLN A 8 -0.568 1.166 0.917 1.00 0.00 C ATOM 151 O GLN A 8 -0.713 0.125 1.523 1.00 0.00 O ATOM 152 CB GLN A 8 1.651 2.338 0.650 1.00 0.00 C ATOM 153 CG GLN A 8 1.431 2.396 2.155 1.00 0.00 C ATOM 154 CD GLN A 8 1.717 1.033 2.785 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.795 0.494 2.639 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.781 0.454 3.489 1.00 0.00 N ATOM 0 H GLN A 8 0.369 3.146 -1.175 1.00 0.00 H new ATOM 0 HA GLN A 8 1.092 0.454 -0.231 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.659 1.983 0.435 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.567 3.337 0.223 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.081 3.152 2.596 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.405 2.695 2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.123 0.911 3.609 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.954 -0.455 3.919 1.00 0.00 H new ATOM 165 N ASN A 9 -1.449 2.132 0.968 1.00 0.00 N ATOM 166 CA ASN A 9 -2.673 1.970 1.796 1.00 0.00 C ATOM 167 C ASN A 9 -3.617 1.023 1.076 1.00 0.00 C ATOM 168 O ASN A 9 -4.414 0.337 1.673 1.00 0.00 O ATOM 169 CB ASN A 9 -3.272 3.362 1.922 1.00 0.00 C ATOM 170 CG ASN A 9 -2.644 4.097 3.102 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.300 4.374 4.086 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.391 4.423 3.040 1.00 0.00 N ATOM 0 H ASN A 9 -1.371 3.021 0.473 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.473 1.553 2.783 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.104 3.923 1.003 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.351 3.291 2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.953 4.914 3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.843 4.189 2.212 1.00 0.00 H new ATOM 179 N ARG A 10 -3.473 0.948 -0.204 1.00 0.00 N ATOM 180 CA ARG A 10 -4.274 -0.004 -1.005 1.00 0.00 C ATOM 181 C ARG A 10 -3.454 -1.294 -1.054 1.00 0.00 C ATOM 182 O ARG A 10 -3.937 -2.366 -1.364 1.00 0.00 O ATOM 183 CB ARG A 10 -4.396 0.693 -2.361 1.00 0.00 C ATOM 184 CG ARG A 10 -3.464 0.058 -3.401 1.00 0.00 C ATOM 185 CD ARG A 10 -3.606 0.801 -4.728 1.00 0.00 C ATOM 186 NE ARG A 10 -4.870 0.287 -5.324 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.938 0.050 -6.605 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.439 0.906 -7.455 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.504 -1.044 -7.037 1.00 0.00 N ATOM 0 H ARG A 10 -2.821 1.517 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.265 -0.258 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.427 0.635 -2.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.155 1.750 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.431 0.102 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.711 -0.995 -3.533 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.652 1.879 -4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.755 0.609 -5.381 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.683 0.120 -4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.996 1.760 -7.118 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.492 0.720 -8.457 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.893 -1.713 -6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.557 -1.229 -8.039 1.00 0.00 H new ATOM 203 N ARG A 11 -2.203 -1.164 -0.694 1.00 0.00 N ATOM 204 CA ARG A 11 -1.276 -2.315 -0.638 1.00 0.00 C ATOM 205 C ARG A 11 -1.487 -3.015 0.679 1.00 0.00 C ATOM 206 O ARG A 11 -1.615 -4.217 0.743 1.00 0.00 O ATOM 207 CB ARG A 11 0.122 -1.689 -0.664 1.00 0.00 C ATOM 208 CG ARG A 11 1.038 -2.485 -1.586 1.00 0.00 C ATOM 209 CD ARG A 11 2.489 -2.105 -1.309 1.00 0.00 C ATOM 210 NE ARG A 11 2.642 -0.758 -1.923 1.00 0.00 N ATOM 211 CZ ARG A 11 3.834 -0.292 -2.182 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.475 -0.695 -3.246 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.385 0.575 -1.378 1.00 0.00 N ATOM 0 H ARG A 11 -1.780 -0.274 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.420 -3.029 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.059 -0.656 -1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.538 -1.667 0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.893 -3.554 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.790 -2.282 -2.628 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.696 -2.080 -0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.179 -2.824 -1.750 1.00 0.00 H new ATOM 0 HE ARG A 11 1.817 -0.200 -2.141 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.045 -1.373 -3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.406 -0.331 -3.449 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.885 0.889 -0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.316 0.939 -1.581 1.00 0.00 H new ATOM 227 N MET A 12 -1.541 -2.255 1.738 1.00 0.00 N ATOM 228 CA MET A 12 -1.764 -2.868 3.061 1.00 0.00 C ATOM 229 C MET A 12 -2.988 -3.781 2.953 1.00 0.00 C ATOM 230 O MET A 12 -3.061 -4.837 3.550 1.00 0.00 O ATOM 231 CB MET A 12 -1.983 -1.696 4.008 1.00 0.00 C ATOM 232 CG MET A 12 -3.334 -1.092 3.732 1.00 0.00 C ATOM 233 SD MET A 12 -3.581 0.360 4.787 1.00 0.00 S ATOM 234 CE MET A 12 -4.069 -0.529 6.286 1.00 0.00 C ATOM 0 H MET A 12 -1.440 -1.240 1.737 1.00 0.00 H new ATOM 0 HA MET A 12 -0.938 -3.482 3.421 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.925 -2.032 5.043 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.201 -0.949 3.871 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.408 -0.808 2.682 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.117 -1.827 3.919 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.109 -0.303 6.521 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.959 -1.601 6.125 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.434 -0.219 7.116 1.00 0.00 H new ATOM 244 N LYS A 13 -3.925 -3.380 2.133 1.00 0.00 N ATOM 245 CA LYS A 13 -5.147 -4.201 1.883 1.00 0.00 C ATOM 246 C LYS A 13 -4.774 -5.470 1.111 1.00 0.00 C ATOM 247 O LYS A 13 -5.462 -5.857 0.186 1.00 0.00 O ATOM 248 CB LYS A 13 -6.022 -3.335 0.974 1.00 0.00 C ATOM 249 CG LYS A 13 -6.228 -1.984 1.579 1.00 0.00 C ATOM 250 CD LYS A 13 -6.855 -2.131 2.938 1.00 0.00 C ATOM 251 CE LYS A 13 -6.338 -1.026 3.804 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.454 -0.046 3.918 1.00 0.00 N ATOM 0 H LYS A 13 -3.893 -2.501 1.616 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.637 -4.488 2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.552 -3.234 -0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.985 -3.820 0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.275 -1.462 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.868 -1.380 0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.941 -2.082 2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.608 -3.101 3.369 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.045 -1.402 4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.455 -0.564 3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.155 0.753 4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.708 0.303 2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.280 -0.509 4.349 1.00 0.00 H new ATOM 266 N TRP A 14 -3.666 -6.085 1.420 1.00 0.00 N ATOM 267 CA TRP A 14 -3.247 -7.259 0.637 1.00 0.00 C ATOM 268 C TRP A 14 -3.309 -8.569 1.413 1.00 0.00 C ATOM 269 O TRP A 14 -3.950 -8.694 2.437 1.00 0.00 O ATOM 270 CB TRP A 14 -1.809 -6.936 0.286 1.00 0.00 C ATOM 271 CG TRP A 14 -1.723 -6.648 -1.136 1.00 0.00 C ATOM 272 CD1 TRP A 14 -2.140 -5.547 -1.748 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.193 -7.511 -2.110 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.864 -5.679 -3.108 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.268 -6.908 -3.370 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.652 -8.764 -1.979 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.795 -7.569 -4.503 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.176 -9.447 -3.088 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.243 -8.855 -4.362 1.00 0.00 C ATOM 0 H TRP A 14 -3.040 -5.819 2.180 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.905 -7.418 -0.217 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.463 -6.080 0.865 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.162 -7.775 0.540 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.611 -4.698 -1.275 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.071 -4.972 -3.814 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.596 -9.223 -1.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.852 -7.100 -5.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.246 -10.434 -2.973 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.127 -9.385 -5.227 1.00 0.00 H new ATOM 290 N LYS A 15 -2.630 -9.551 0.885 1.00 0.00 N ATOM 291 CA LYS A 15 -2.597 -10.897 1.507 1.00 0.00 C ATOM 292 C LYS A 15 -1.144 -11.306 1.785 1.00 0.00 C ATOM 293 O LYS A 15 -0.881 -12.360 2.331 1.00 0.00 O ATOM 294 CB LYS A 15 -3.230 -11.857 0.477 1.00 0.00 C ATOM 295 CG LYS A 15 -3.200 -11.257 -0.939 1.00 0.00 C ATOM 296 CD LYS A 15 -4.242 -10.134 -1.056 1.00 0.00 C ATOM 297 CE LYS A 15 -5.380 -10.576 -1.980 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.497 -9.491 -2.995 1.00 0.00 N ATOM 0 H LYS A 15 -2.085 -9.470 0.027 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.135 -10.917 2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.694 -12.806 0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.260 -12.071 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.206 -10.866 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.405 -12.033 -1.676 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.637 -9.888 -0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.774 -9.231 -1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.157 -11.534 -2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.311 -10.701 -1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.258 -9.723 -3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.716 -8.593 -2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.598 -9.399 -3.510 1.00 0.00 H new ATOM 312 N LYS A 16 -0.196 -10.480 1.401 1.00 0.00 N ATOM 313 CA LYS A 16 1.243 -10.814 1.628 1.00 0.00 C ATOM 314 C LYS A 16 1.474 -11.262 3.077 1.00 0.00 C ATOM 315 O LYS A 16 1.504 -12.460 3.307 1.00 0.00 O ATOM 316 CB LYS A 16 2.001 -9.514 1.342 1.00 0.00 C ATOM 317 CG LYS A 16 2.769 -9.646 0.021 1.00 0.00 C ATOM 318 CD LYS A 16 2.177 -8.691 -1.022 1.00 0.00 C ATOM 319 CE LYS A 16 3.185 -7.580 -1.337 1.00 0.00 C ATOM 320 NZ LYS A 16 2.418 -6.312 -1.187 1.00 0.00 N ATOM 321 OXT LYS A 16 1.618 -10.399 3.927 1.00 0.00 O ATOM 0 H LYS A 16 -0.362 -9.586 0.939 1.00 0.00 H new ATOM 0 HA LYS A 16 1.576 -11.634 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.303 -8.679 1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.693 -9.298 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.823 -9.419 0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.715 -10.673 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.929 -9.239 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.249 -8.258 -0.648 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.034 -7.611 -0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.584 -7.683 -2.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.041 -5.504 -1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.620 -6.308 -1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.056 -6.238 -0.215 1.00 0.00 H new TER 335 LYS A 16