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+ 142:sc= -0.0626 (180deg=-0.991) USER MOD Single : A 2 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.023) USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.28) USER MOD Single : A 8 GLN : amide:sc= -3.59! C(o=-3.6!,f=-3.1!) USER MOD Single : A 9 ASN : amide:sc= -0.952 X(o=-0.95,f=-1.3) USER MOD Single : A 12 MET CE :methyl -154:sc= -0.174 (180deg=-1.34) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.23 (180deg=-3.43!) 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 4.307 15.775 -3.057 1.00 0.00 N ATOM 2 CA ARG A 1 3.688 14.882 -4.078 1.00 0.00 C ATOM 3 C ARG A 1 3.072 13.657 -3.411 1.00 0.00 C ATOM 4 O ARG A 1 2.781 13.658 -2.231 1.00 0.00 O ATOM 5 CB ARG A 1 4.830 14.486 -5.012 1.00 0.00 C ATOM 6 CG ARG A 1 5.889 13.718 -4.225 1.00 0.00 C ATOM 7 CD ARG A 1 6.944 13.179 -5.188 1.00 0.00 C ATOM 8 NE ARG A 1 7.738 14.370 -5.603 1.00 0.00 N ATOM 9 CZ ARG A 1 8.677 14.247 -6.502 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.424 13.178 -6.528 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.871 15.198 -7.377 1.00 0.00 N ATOM 0 H1 ARG A 1 5.188 16.178 -3.436 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.647 16.544 -2.823 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.518 15.227 -2.199 1.00 0.00 H new ATOM 0 HA ARG A 1 2.881 15.375 -4.621 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.450 13.870 -5.827 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.270 15.375 -5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.354 14.371 -3.487 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.427 12.897 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.575 12.434 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.482 12.695 -6.048 1.00 0.00 H new ATOM 0 HE ARG A 1 7.548 15.281 -5.185 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.275 12.435 -5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.157 13.085 -7.231 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.289 16.036 -7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.604 15.103 -8.080 1.00 0.00 H new ATOM 27 N GLN A 2 2.831 12.628 -4.170 1.00 0.00 N ATOM 28 CA GLN A 2 2.189 11.421 -3.607 1.00 0.00 C ATOM 29 C GLN A 2 2.987 10.164 -3.929 1.00 0.00 C ATOM 30 O GLN A 2 4.179 10.199 -4.158 1.00 0.00 O ATOM 31 CB GLN A 2 0.838 11.390 -4.310 1.00 0.00 C ATOM 32 CG GLN A 2 0.081 12.681 -4.009 1.00 0.00 C ATOM 33 CD GLN A 2 -0.445 12.626 -2.581 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.189 13.509 -1.787 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.178 11.612 -2.221 1.00 0.00 N ATOM 0 H GLN A 2 3.055 12.575 -5.164 1.00 0.00 H new ATOM 0 HA GLN A 2 2.116 11.451 -2.520 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.978 11.279 -5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.260 10.529 -3.973 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.739 13.541 -4.135 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.745 12.805 -4.710 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.390 10.873 -2.891 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.540 11.557 -1.269 1.00 0.00 H new ATOM 44 N ILE A 3 2.315 9.055 -3.915 1.00 0.00 N ATOM 45 CA ILE A 3 2.949 7.742 -4.179 1.00 0.00 C ATOM 46 C ILE A 3 3.897 7.367 -3.023 1.00 0.00 C ATOM 47 O ILE A 3 4.938 6.773 -3.218 1.00 0.00 O ATOM 48 CB ILE A 3 3.683 7.832 -5.527 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.681 7.561 -6.653 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.776 6.759 -5.605 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.402 8.361 -6.422 1.00 0.00 C ATOM 0 H ILE A 3 1.314 9.003 -3.724 1.00 0.00 H new ATOM 0 HA ILE A 3 2.200 6.952 -4.237 1.00 0.00 H new ATOM 0 HB ILE A 3 4.127 8.823 -5.623 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.120 7.832 -7.613 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.450 6.497 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.290 6.832 -6.564 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.492 6.910 -4.797 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.324 5.772 -5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.697 8.161 -7.229 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.957 8.069 -5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.637 9.425 -6.402 1.00 0.00 H new ATOM 63 N LYS A 4 3.520 7.657 -1.809 1.00 0.00 N ATOM 64 CA LYS A 4 4.389 7.248 -0.664 1.00 0.00 C ATOM 65 C LYS A 4 3.611 6.241 0.163 1.00 0.00 C ATOM 66 O LYS A 4 4.090 5.181 0.512 1.00 0.00 O ATOM 67 CB LYS A 4 4.704 8.491 0.184 1.00 0.00 C ATOM 68 CG LYS A 4 3.952 9.702 -0.333 1.00 0.00 C ATOM 69 CD LYS A 4 4.717 10.244 -1.528 1.00 0.00 C ATOM 70 CE LYS A 4 5.988 10.910 -1.015 1.00 0.00 C ATOM 71 NZ LYS A 4 6.934 10.889 -2.164 1.00 0.00 N ATOM 0 H LYS A 4 2.663 8.151 -1.559 1.00 0.00 H new ATOM 0 HA LYS A 4 5.324 6.808 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.433 8.306 1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.776 8.688 0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.937 9.428 -0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.869 10.461 0.445 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.962 9.438 -2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.107 10.961 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.792 11.930 -0.686 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.396 10.372 -0.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.656 11.626 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.395 9.958 -2.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.413 11.068 -3.046 1.00 0.00 H new ATOM 85 N ILE A 5 2.392 6.582 0.451 1.00 0.00 N ATOM 86 CA ILE A 5 1.516 5.687 1.230 1.00 0.00 C ATOM 87 C ILE A 5 0.264 5.349 0.413 1.00 0.00 C ATOM 88 O ILE A 5 -0.494 4.468 0.752 1.00 0.00 O ATOM 89 CB ILE A 5 1.155 6.488 2.478 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.445 7.787 2.078 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.426 6.824 3.261 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.985 7.469 1.634 1.00 0.00 C ATOM 0 H ILE A 5 1.961 7.463 0.171 1.00 0.00 H new ATOM 0 HA ILE A 5 1.993 4.740 1.483 1.00 0.00 H new ATOM 0 HB ILE A 5 0.490 5.891 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.431 8.480 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.988 8.277 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.164 7.396 4.151 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.926 5.902 3.556 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.094 7.414 2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.491 8.391 1.349 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.959 6.791 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.525 6.998 2.455 1.00 0.00 H new ATOM 104 N TRP A 6 0.054 6.062 -0.655 1.00 0.00 N ATOM 105 CA TRP A 6 -1.118 5.853 -1.531 1.00 0.00 C ATOM 106 C TRP A 6 -1.424 4.373 -1.748 1.00 0.00 C ATOM 107 O TRP A 6 -2.041 3.728 -0.926 1.00 0.00 O ATOM 108 CB TRP A 6 -0.666 6.530 -2.834 1.00 0.00 C ATOM 109 CG TRP A 6 0.592 5.876 -3.362 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.751 5.637 -2.688 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.799 5.351 -4.692 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.653 5.041 -3.553 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.103 4.835 -4.799 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.029 5.294 -5.797 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.567 4.279 -5.984 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.419 4.728 -7.002 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.725 4.222 -7.093 1.00 0.00 C ATOM 0 H TRP A 6 0.675 6.810 -0.964 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.042 6.257 -1.117 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.458 6.463 -3.580 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.485 7.590 -2.656 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.936 5.873 -1.651 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.607 4.786 -3.299 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.032 5.689 -5.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.574 3.893 -6.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.240 4.682 -7.856 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.076 3.790 -8.019 1.00 0.00 H new ATOM 128 N PHE A 7 -0.993 3.829 -2.846 1.00 0.00 N ATOM 129 CA PHE A 7 -1.234 2.408 -3.125 1.00 0.00 C ATOM 130 C PHE A 7 -0.657 1.565 -1.986 1.00 0.00 C ATOM 131 O PHE A 7 -0.931 0.397 -1.876 1.00 0.00 O ATOM 132 CB PHE A 7 -0.556 2.188 -4.481 1.00 0.00 C ATOM 133 CG PHE A 7 0.942 2.046 -4.376 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.645 2.523 -3.266 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.631 1.435 -5.427 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.029 2.388 -3.214 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.016 1.299 -5.375 1.00 0.00 C ATOM 138 CZ PHE A 7 3.718 1.776 -4.267 1.00 0.00 C ATOM 0 H PHE A 7 -0.475 4.326 -3.571 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.283 2.117 -3.178 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.968 1.293 -4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.791 3.025 -5.138 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.116 2.995 -2.451 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.087 1.066 -6.284 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.574 2.757 -2.357 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.545 0.826 -6.189 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.792 1.673 -4.222 1.00 0.00 H new ATOM 148 N GLN A 8 0.087 2.184 -1.097 1.00 0.00 N ATOM 149 CA GLN A 8 0.608 1.457 0.072 1.00 0.00 C ATOM 150 C GLN A 8 -0.594 1.224 0.969 1.00 0.00 C ATOM 151 O GLN A 8 -0.740 0.198 1.601 1.00 0.00 O ATOM 152 CB GLN A 8 1.620 2.407 0.706 1.00 0.00 C ATOM 153 CG GLN A 8 1.380 2.495 2.206 1.00 0.00 C ATOM 154 CD GLN A 8 1.657 1.144 2.867 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.732 0.595 2.734 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.717 0.585 3.580 1.00 0.00 N ATOM 0 H GLN A 8 0.349 3.169 -1.145 1.00 0.00 H new ATOM 0 HA GLN A 8 1.087 0.501 -0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.633 2.055 0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.534 3.396 0.257 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.025 3.259 2.640 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.351 2.798 2.400 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.185 1.049 3.689 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.884 -0.316 4.028 1.00 0.00 H new ATOM 165 N ASN A 9 -1.484 2.185 0.983 1.00 0.00 N ATOM 166 CA ASN A 9 -2.719 2.034 1.797 1.00 0.00 C ATOM 167 C ASN A 9 -3.647 1.060 1.092 1.00 0.00 C ATOM 168 O ASN A 9 -4.474 0.413 1.692 1.00 0.00 O ATOM 169 CB ASN A 9 -3.332 3.422 1.876 1.00 0.00 C ATOM 170 CG ASN A 9 -2.744 4.189 3.054 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.431 4.483 4.013 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.491 4.525 3.021 1.00 0.00 N ATOM 0 H ASN A 9 -1.406 3.062 0.467 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.527 1.645 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.144 3.964 0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.414 3.344 1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.080 5.037 3.801 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.917 4.277 2.215 1.00 0.00 H new ATOM 179 N ARG A 10 -3.458 0.924 -0.176 1.00 0.00 N ATOM 180 CA ARG A 10 -4.238 -0.054 -0.965 1.00 0.00 C ATOM 181 C ARG A 10 -3.406 -1.337 -0.971 1.00 0.00 C ATOM 182 O ARG A 10 -3.877 -2.422 -1.248 1.00 0.00 O ATOM 183 CB ARG A 10 -4.347 0.610 -2.340 1.00 0.00 C ATOM 184 CG ARG A 10 -3.371 -0.017 -3.343 1.00 0.00 C ATOM 185 CD ARG A 10 -3.519 0.680 -4.694 1.00 0.00 C ATOM 186 NE ARG A 10 -4.756 0.106 -5.292 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.829 -0.087 -6.580 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.238 -1.118 -7.121 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.495 0.750 -7.329 1.00 0.00 N ATOM 0 H ARG A 10 -2.779 1.461 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.232 -0.309 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.367 0.513 -2.713 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.141 1.676 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.347 0.080 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.573 -1.083 -3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.604 1.760 -4.573 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.652 0.497 -5.329 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.546 -0.136 -4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.719 -1.773 -6.536 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.296 -1.268 -8.128 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.958 1.555 -6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.552 0.599 -8.336 1.00 0.00 H new ATOM 203 N ARG A 11 -2.157 -1.182 -0.609 1.00 0.00 N ATOM 204 CA ARG A 11 -1.219 -2.321 -0.511 1.00 0.00 C ATOM 205 C ARG A 11 -1.450 -2.999 0.814 1.00 0.00 C ATOM 206 O ARG A 11 -1.559 -4.202 0.904 1.00 0.00 O ATOM 207 CB ARG A 11 0.167 -1.678 -0.515 1.00 0.00 C ATOM 208 CG ARG A 11 1.121 -2.498 -1.374 1.00 0.00 C ATOM 209 CD ARG A 11 2.559 -2.137 -1.010 1.00 0.00 C ATOM 210 NE ARG A 11 2.705 -0.719 -1.440 1.00 0.00 N ATOM 211 CZ ARG A 11 3.857 -0.118 -1.311 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.199 0.399 -0.163 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.669 -0.039 -2.329 1.00 0.00 N ATOM 0 H ARG A 11 -1.745 -0.280 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.337 -3.052 -1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.103 -0.660 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.549 -1.611 0.504 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.949 -3.563 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.940 -2.300 -2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.738 -2.248 0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.273 -2.783 -1.522 1.00 0.00 H new ATOM 0 HE ARG A 11 1.908 -0.219 -1.834 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.566 0.334 0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.099 0.868 -0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.404 -0.447 -3.226 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.569 0.430 -2.228 1.00 0.00 H new ATOM 227 N MET A 12 -1.542 -2.215 1.852 1.00 0.00 N ATOM 228 CA MET A 12 -1.789 -2.788 3.188 1.00 0.00 C ATOM 229 C MET A 12 -2.990 -3.732 3.092 1.00 0.00 C ATOM 230 O MET A 12 -3.101 -4.719 3.792 1.00 0.00 O ATOM 231 CB MET A 12 -2.084 -1.584 4.073 1.00 0.00 C ATOM 232 CG MET A 12 -3.454 -1.051 3.721 1.00 0.00 C ATOM 233 SD MET A 12 -3.797 0.449 4.674 1.00 0.00 S ATOM 234 CE MET A 12 -3.807 -0.321 6.311 1.00 0.00 C ATOM 0 H MET A 12 -1.455 -1.199 1.824 1.00 0.00 H new ATOM 0 HA MET A 12 -0.955 -3.366 3.587 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.048 -1.869 5.124 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.329 -0.812 3.926 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.506 -0.834 2.654 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.212 -1.806 3.930 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.427 0.268 6.987 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.211 -1.331 6.236 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.789 -0.365 6.698 1.00 0.00 H new ATOM 244 N LYS A 13 -3.872 -3.415 2.187 1.00 0.00 N ATOM 245 CA LYS A 13 -5.088 -4.246 1.948 1.00 0.00 C ATOM 246 C LYS A 13 -4.723 -5.463 1.098 1.00 0.00 C ATOM 247 O LYS A 13 -5.398 -5.777 0.136 1.00 0.00 O ATOM 248 CB LYS A 13 -6.018 -3.333 1.158 1.00 0.00 C ATOM 249 CG LYS A 13 -6.123 -2.002 1.879 1.00 0.00 C ATOM 250 CD LYS A 13 -6.471 -2.232 3.356 1.00 0.00 C ATOM 251 CE LYS A 13 -7.884 -2.788 3.469 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.726 -4.263 3.603 1.00 0.00 N ATOM 0 H LYS A 13 -3.800 -2.593 1.587 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.536 -4.610 2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.635 -3.186 0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.003 -3.789 1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.181 -1.460 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.887 -1.383 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.760 -2.926 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.393 -1.296 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.402 -2.369 4.332 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.476 -2.536 2.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.554 -4.658 4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.645 -4.691 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.868 -4.472 4.152 1.00 0.00 H new ATOM 266 N TRP A 14 -3.635 -6.116 1.399 1.00 0.00 N ATOM 267 CA TRP A 14 -3.211 -7.252 0.564 1.00 0.00 C ATOM 268 C TRP A 14 -3.326 -8.598 1.269 1.00 0.00 C ATOM 269 O TRP A 14 -4.019 -8.763 2.254 1.00 0.00 O ATOM 270 CB TRP A 14 -1.755 -6.945 0.278 1.00 0.00 C ATOM 271 CG TRP A 14 -1.615 -6.574 -1.119 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.984 -5.426 -1.674 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.075 -7.388 -2.130 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.666 -5.479 -3.031 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.093 -6.706 -3.351 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.569 -8.660 -2.061 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.598 -7.308 -4.508 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.075 -9.286 -3.196 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.083 -8.614 -4.432 1.00 0.00 C ATOM 0 H TRP A 14 -3.027 -5.905 2.190 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.840 -7.348 -0.321 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.408 -6.135 0.919 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.136 -7.814 0.500 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.449 -4.596 -1.164 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.831 -4.723 -3.696 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.555 -9.180 -1.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.610 -6.778 -5.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.316 -10.291 -3.131 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.304 -9.098 -5.317 1.00 0.00 H new ATOM 290 N LYS A 15 -2.637 -9.564 0.728 1.00 0.00 N ATOM 291 CA LYS A 15 -2.655 -10.939 1.285 1.00 0.00 C ATOM 292 C LYS A 15 -1.224 -11.387 1.618 1.00 0.00 C ATOM 293 O LYS A 15 -1.015 -12.408 2.242 1.00 0.00 O ATOM 294 CB LYS A 15 -3.250 -11.835 0.179 1.00 0.00 C ATOM 295 CG LYS A 15 -3.160 -11.159 -1.201 1.00 0.00 C ATOM 296 CD LYS A 15 -4.178 -10.013 -1.296 1.00 0.00 C ATOM 297 CE LYS A 15 -5.268 -10.374 -2.306 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.911 -9.624 -3.542 1.00 0.00 N ATOM 0 H LYS A 15 -2.049 -9.451 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.240 -10.996 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.719 -12.787 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.292 -12.057 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.153 -10.775 -1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.351 -11.891 -1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.622 -9.826 -0.318 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.678 -9.093 -1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.296 -11.448 -2.490 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.255 -10.088 -1.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.614 -9.821 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.899 -8.604 -3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.970 -9.922 -3.870 1.00 0.00 H new ATOM 312 N LYS A 16 -0.236 -10.629 1.198 1.00 0.00 N ATOM 313 CA LYS A 16 1.182 -11.004 1.477 1.00 0.00 C ATOM 314 C LYS A 16 1.372 -11.342 2.961 1.00 0.00 C ATOM 315 O LYS A 16 1.466 -12.517 3.272 1.00 0.00 O ATOM 316 CB LYS A 16 2.002 -9.765 1.101 1.00 0.00 C ATOM 317 CG LYS A 16 2.824 -10.059 -0.159 1.00 0.00 C ATOM 318 CD LYS A 16 2.348 -9.173 -1.315 1.00 0.00 C ATOM 319 CE LYS A 16 3.519 -8.336 -1.842 1.00 0.00 C ATOM 320 NZ LYS A 16 3.274 -6.961 -1.323 1.00 0.00 N ATOM 321 OXT LYS A 16 1.420 -10.419 3.757 1.00 0.00 O ATOM 0 H LYS A 16 -0.356 -9.763 0.672 1.00 0.00 H new ATOM 0 HA LYS A 16 1.488 -11.886 0.914 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.340 -8.917 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.663 -9.490 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.881 -9.879 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.725 -11.110 -0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.941 -9.791 -2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.544 -8.519 -0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.474 -8.727 -1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.553 -8.347 -2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.035 -6.329 -1.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.362 -6.612 -1.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.254 -6.981 -0.283 1.00 0.00 H new TER 335 LYS A 16