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 Set 1.1: A 8 GLN : amide:sc= -4.56! K(o=-9.3!,f=-6.6) USER MOD Set 1.2: A 9 ASN : amide:sc= -0.97 K(o=-9.3,f=-7.5) USER MOD Set 1.3: A 12 MET CE :methyl 140:sc= -3.78! (180deg=-5.08!) USER MOD Single : A 1 ARG N :NH3+ 128:sc= -0.249 (180deg=-1.53!) USER MOD Single : A 2 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.34) USER MOD Single : A 4 LYS NZ :NH3+ 148:sc= -0.163 (180deg=-1.34) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -2.23 (180deg=-3.44!) 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 4.019 15.857 -2.663 1.00 0.00 N ATOM 2 CA ARG A 1 3.668 14.921 -3.773 1.00 0.00 C ATOM 3 C ARG A 1 2.996 13.670 -3.221 1.00 0.00 C ATOM 4 O ARG A 1 2.552 13.636 -2.090 1.00 0.00 O ATOM 5 CB ARG A 1 4.993 14.580 -4.454 1.00 0.00 C ATOM 6 CG ARG A 1 5.870 13.786 -3.493 1.00 0.00 C ATOM 7 CD ARG A 1 7.336 13.981 -3.862 1.00 0.00 C ATOM 8 NE ARG A 1 7.662 15.363 -3.417 1.00 0.00 N ATOM 9 CZ ARG A 1 8.904 15.712 -3.226 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.824 15.344 -4.076 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.229 16.429 -2.184 1.00 0.00 N ATOM 0 H1 ARG A 1 5.022 16.122 -2.737 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.429 16.711 -2.729 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.851 15.390 -1.749 1.00 0.00 H new ATOM 0 HA ARG A 1 2.964 15.366 -4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.810 14.001 -5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.503 15.494 -4.758 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.695 14.115 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.611 12.728 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.970 13.246 -3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.493 13.864 -4.934 1.00 0.00 H new ATOM 0 HE ARG A 1 6.913 16.038 -3.261 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.572 14.783 -4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.795 15.617 -3.926 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.511 16.716 -1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.201 16.701 -2.035 1.00 0.00 H new ATOM 27 N GLN A 2 2.876 12.656 -4.030 1.00 0.00 N ATOM 28 CA GLN A 2 2.188 11.429 -3.579 1.00 0.00 C ATOM 29 C GLN A 2 2.991 10.176 -3.908 1.00 0.00 C ATOM 30 O GLN A 2 4.184 10.213 -4.136 1.00 0.00 O ATOM 31 CB GLN A 2 0.892 11.449 -4.374 1.00 0.00 C ATOM 32 CG GLN A 2 0.108 12.710 -4.024 1.00 0.00 C ATOM 33 CD GLN A 2 -0.428 12.585 -2.602 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.161 13.419 -1.760 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.179 11.565 -2.302 1.00 0.00 N ATOM 0 H GLN A 2 3.228 12.630 -4.987 1.00 0.00 H new ATOM 0 HA GLN A 2 2.043 11.407 -2.499 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.106 11.425 -5.442 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.299 10.563 -4.148 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.749 13.587 -4.108 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.715 12.848 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.400 10.868 -3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.547 11.463 -1.356 1.00 0.00 H new ATOM 44 N ILE A 3 2.317 9.068 -3.900 1.00 0.00 N ATOM 45 CA ILE A 3 2.946 7.754 -4.168 1.00 0.00 C ATOM 46 C ILE A 3 3.898 7.374 -3.019 1.00 0.00 C ATOM 47 O ILE A 3 4.947 6.796 -3.221 1.00 0.00 O ATOM 48 CB ILE A 3 3.673 7.839 -5.520 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.663 7.582 -6.642 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.752 6.752 -5.604 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.392 8.392 -6.404 1.00 0.00 C ATOM 0 H ILE A 3 1.316 9.019 -3.711 1.00 0.00 H new ATOM 0 HA ILE A 3 2.193 6.968 -4.222 1.00 0.00 H new ATOM 0 HB ILE A 3 4.127 8.825 -5.617 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.100 7.852 -7.603 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.423 6.520 -6.688 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.262 6.819 -6.565 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.474 6.893 -4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.288 5.770 -5.508 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.682 8.200 -7.209 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.948 8.101 -5.452 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.636 9.454 -6.381 1.00 0.00 H new ATOM 63 N LYS A 4 3.517 7.642 -1.802 1.00 0.00 N ATOM 64 CA LYS A 4 4.389 7.229 -0.660 1.00 0.00 C ATOM 65 C LYS A 4 3.612 6.218 0.161 1.00 0.00 C ATOM 66 O LYS A 4 4.094 5.155 0.505 1.00 0.00 O ATOM 67 CB LYS A 4 4.704 8.468 0.192 1.00 0.00 C ATOM 68 CG LYS A 4 3.956 9.681 -0.321 1.00 0.00 C ATOM 69 CD LYS A 4 4.722 10.227 -1.513 1.00 0.00 C ATOM 70 CE LYS A 4 5.995 10.888 -0.998 1.00 0.00 C ATOM 71 NZ LYS A 4 6.950 10.857 -2.141 1.00 0.00 N ATOM 0 H LYS A 4 2.654 8.122 -1.547 1.00 0.00 H new ATOM 0 HA LYS A 4 5.325 6.792 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.431 8.279 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.776 8.663 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.941 9.410 -0.611 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.873 10.437 0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.965 9.424 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.113 10.948 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.803 11.911 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.395 10.352 -0.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.570 11.691 -2.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.527 9.994 -2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.421 10.865 -3.036 1.00 0.00 H new ATOM 85 N ILE A 5 2.392 6.554 0.450 1.00 0.00 N ATOM 86 CA ILE A 5 1.517 5.651 1.222 1.00 0.00 C ATOM 87 C ILE A 5 0.263 5.322 0.406 1.00 0.00 C ATOM 88 O ILE A 5 -0.494 4.439 0.739 1.00 0.00 O ATOM 89 CB ILE A 5 1.162 6.436 2.483 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.457 7.743 2.101 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.436 6.756 3.266 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.974 7.439 1.652 1.00 0.00 C ATOM 0 H ILE A 5 1.959 7.436 0.176 1.00 0.00 H new ATOM 0 HA ILE A 5 1.995 4.701 1.462 1.00 0.00 H new ATOM 0 HB ILE A 5 0.496 5.834 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.445 8.424 2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.002 8.242 1.300 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.179 7.316 4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.934 5.828 3.546 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.104 7.353 2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.475 8.368 1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.951 6.773 0.789 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.517 6.959 2.466 1.00 0.00 H new ATOM 104 N TRP A 6 0.050 6.044 -0.656 1.00 0.00 N ATOM 105 CA TRP A 6 -1.122 5.844 -1.531 1.00 0.00 C ATOM 106 C TRP A 6 -1.433 4.366 -1.757 1.00 0.00 C ATOM 107 O TRP A 6 -2.042 3.715 -0.934 1.00 0.00 O ATOM 108 CB TRP A 6 -0.670 6.528 -2.831 1.00 0.00 C ATOM 109 CG TRP A 6 0.588 5.879 -3.362 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.747 5.636 -2.687 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.799 5.364 -4.697 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.652 5.048 -3.555 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.103 4.850 -4.804 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.026 5.314 -5.804 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.572 4.304 -5.991 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.427 4.759 -7.012 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.734 4.254 -7.104 1.00 0.00 C ATOM 0 H TRP A 6 0.671 6.794 -0.960 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.044 6.248 -1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.462 6.464 -3.577 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.490 7.587 -2.648 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.929 5.864 -1.647 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.607 4.793 -3.302 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.030 5.706 -5.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.580 3.920 -6.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.229 4.721 -7.869 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.088 3.829 -8.032 1.00 0.00 H new ATOM 128 N PHE A 7 -1.014 3.831 -2.864 1.00 0.00 N ATOM 129 CA PHE A 7 -1.258 2.412 -3.151 1.00 0.00 C ATOM 130 C PHE A 7 -0.684 1.563 -2.016 1.00 0.00 C ATOM 131 O PHE A 7 -0.974 0.399 -1.902 1.00 0.00 O ATOM 132 CB PHE A 7 -0.580 2.197 -4.508 1.00 0.00 C ATOM 133 CG PHE A 7 0.917 2.045 -4.400 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.619 2.535 -3.296 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.602 1.414 -5.440 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.003 2.392 -3.239 1.00 0.00 C ATOM 137 CE2 PHE A 7 2.988 1.269 -5.381 1.00 0.00 C ATOM 138 CZ PHE A 7 3.690 1.759 -4.281 1.00 0.00 C ATOM 0 H PHE A 7 -0.504 4.334 -3.590 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.308 2.123 -3.206 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.997 1.307 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.808 3.040 -5.160 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.091 3.023 -2.490 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.057 1.037 -6.293 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.548 2.771 -2.387 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.516 0.778 -6.185 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.763 1.650 -4.233 1.00 0.00 H new ATOM 148 N GLN A 8 0.078 2.171 -1.133 1.00 0.00 N ATOM 149 CA GLN A 8 0.598 1.437 0.032 1.00 0.00 C ATOM 150 C GLN A 8 -0.603 1.201 0.929 1.00 0.00 C ATOM 151 O GLN A 8 -0.750 0.171 1.552 1.00 0.00 O ATOM 152 CB GLN A 8 1.614 2.380 0.673 1.00 0.00 C ATOM 153 CG GLN A 8 1.376 2.457 2.175 1.00 0.00 C ATOM 154 CD GLN A 8 1.690 1.111 2.827 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.799 0.622 2.745 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.746 0.491 3.481 1.00 0.00 N ATOM 0 H GLN A 8 0.355 3.151 -1.184 1.00 0.00 H new ATOM 0 HA GLN A 8 1.075 0.481 -0.186 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.626 2.027 0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.530 3.373 0.232 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.002 3.236 2.611 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.340 2.733 2.373 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.184 0.904 3.548 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.938 -0.407 3.925 1.00 0.00 H new ATOM 165 N ASN A 9 -1.491 2.162 0.952 1.00 0.00 N ATOM 166 CA ASN A 9 -2.726 2.006 1.767 1.00 0.00 C ATOM 167 C ASN A 9 -3.658 1.040 1.052 1.00 0.00 C ATOM 168 O ASN A 9 -4.482 0.383 1.648 1.00 0.00 O ATOM 169 CB ASN A 9 -3.334 3.395 1.862 1.00 0.00 C ATOM 170 CG ASN A 9 -2.734 4.149 3.044 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.416 4.442 4.007 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.480 4.476 3.009 1.00 0.00 N ATOM 0 H ASN A 9 -1.412 3.043 0.443 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.535 1.606 2.763 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.151 3.945 0.939 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.415 3.320 1.979 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.063 4.981 3.791 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.911 4.229 2.200 1.00 0.00 H new ATOM 179 N ARG A 10 -3.473 0.915 -0.216 1.00 0.00 N ATOM 180 CA ARG A 10 -4.255 -0.061 -1.005 1.00 0.00 C ATOM 181 C ARG A 10 -3.415 -1.338 -1.021 1.00 0.00 C ATOM 182 O ARG A 10 -3.875 -2.421 -1.328 1.00 0.00 O ATOM 183 CB ARG A 10 -4.377 0.610 -2.374 1.00 0.00 C ATOM 184 CG ARG A 10 -3.426 -0.029 -3.396 1.00 0.00 C ATOM 185 CD ARG A 10 -3.549 0.707 -4.729 1.00 0.00 C ATOM 186 NE ARG A 10 -4.802 0.185 -5.342 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.790 -0.950 -5.986 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.318 -1.006 -7.201 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.249 -2.029 -5.414 1.00 0.00 N ATOM 0 H ARG A 10 -2.799 1.458 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.247 -0.322 -0.636 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.404 0.530 -2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.154 1.673 -2.281 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.399 0.019 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.669 -1.084 -3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.601 1.786 -4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.687 0.514 -5.368 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.670 0.715 -5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.958 -0.163 -7.648 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.309 -1.893 -7.704 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.617 -1.985 -4.464 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.240 -2.916 -5.917 1.00 0.00 H new ATOM 203 N ARG A 11 -2.174 -1.183 -0.636 1.00 0.00 N ATOM 204 CA ARG A 11 -1.233 -2.319 -0.545 1.00 0.00 C ATOM 205 C ARG A 11 -1.437 -2.983 0.796 1.00 0.00 C ATOM 206 O ARG A 11 -1.521 -4.187 0.900 1.00 0.00 O ATOM 207 CB ARG A 11 0.158 -1.679 -0.590 1.00 0.00 C ATOM 208 CG ARG A 11 1.083 -2.501 -1.478 1.00 0.00 C ATOM 209 CD ARG A 11 2.529 -2.103 -1.204 1.00 0.00 C ATOM 210 NE ARG A 11 2.698 -0.808 -1.918 1.00 0.00 N ATOM 211 CZ ARG A 11 3.896 -0.355 -2.170 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.528 -0.744 -3.243 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.462 0.486 -1.347 1.00 0.00 N ATOM 0 H ARG A 11 -1.770 -0.284 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.368 -3.059 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.086 -0.660 -0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.570 -1.615 0.417 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.943 -3.564 -1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.841 -2.335 -2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.716 -1.995 -0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.225 -2.855 -1.575 1.00 0.00 H new ATOM 0 HE ARG A 11 1.879 -0.275 -2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.086 -1.402 -3.885 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.464 -0.390 -3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.968 0.789 -0.508 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.398 0.840 -1.544 1.00 0.00 H new ATOM 227 N MET A 12 -1.532 -2.191 1.830 1.00 0.00 N ATOM 228 CA MET A 12 -1.750 -2.769 3.175 1.00 0.00 C ATOM 229 C MET A 12 -2.958 -3.704 3.109 1.00 0.00 C ATOM 230 O MET A 12 -3.064 -4.679 3.826 1.00 0.00 O ATOM 231 CB MET A 12 -2.000 -1.580 4.097 1.00 0.00 C ATOM 232 CG MET A 12 -3.228 -0.834 3.636 1.00 0.00 C ATOM 233 SD MET A 12 -3.887 0.177 4.989 1.00 0.00 S ATOM 234 CE MET A 12 -2.469 1.284 5.190 1.00 0.00 C ATOM 0 H MET A 12 -1.468 -1.174 1.796 1.00 0.00 H new ATOM 0 HA MET A 12 -0.905 -3.354 3.539 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.134 -1.924 5.123 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.136 -0.916 4.094 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.980 -0.200 2.785 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.986 -1.540 3.297 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.823 2.299 5.372 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.866 0.953 6.036 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.863 1.268 4.284 1.00 0.00 H new ATOM 244 N LYS A 13 -3.850 -3.397 2.211 1.00 0.00 N ATOM 245 CA LYS A 13 -5.072 -4.229 2.005 1.00 0.00 C ATOM 246 C LYS A 13 -4.725 -5.446 1.150 1.00 0.00 C ATOM 247 O LYS A 13 -5.408 -5.753 0.192 1.00 0.00 O ATOM 248 CB LYS A 13 -6.024 -3.317 1.240 1.00 0.00 C ATOM 249 CG LYS A 13 -6.096 -1.976 1.946 1.00 0.00 C ATOM 250 CD LYS A 13 -6.339 -2.181 3.448 1.00 0.00 C ATOM 251 CE LYS A 13 -7.752 -2.707 3.672 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.616 -4.186 3.796 1.00 0.00 N ATOM 0 H LYS A 13 -3.784 -2.586 1.596 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.498 -4.592 2.940 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.677 -3.185 0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.015 -3.768 1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.168 -1.425 1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.898 -1.374 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.610 -2.884 3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.202 -1.240 3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.192 -2.277 4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.405 -2.442 2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.446 -4.571 4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.550 -4.609 2.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.756 -4.411 4.336 1.00 0.00 H new ATOM 266 N TRP A 14 -3.637 -6.103 1.441 1.00 0.00 N ATOM 267 CA TRP A 14 -3.219 -7.239 0.602 1.00 0.00 C ATOM 268 C TRP A 14 -3.329 -8.588 1.303 1.00 0.00 C ATOM 269 O TRP A 14 -4.011 -8.757 2.293 1.00 0.00 O ATOM 270 CB TRP A 14 -1.763 -6.930 0.319 1.00 0.00 C ATOM 271 CG TRP A 14 -1.615 -6.577 -1.080 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.998 -5.444 -1.656 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.046 -7.397 -2.072 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.662 -5.512 -3.007 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.062 -6.732 -3.302 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.516 -8.658 -1.978 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.541 -7.341 -4.445 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.005 -9.290 -3.097 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.002 -8.634 -4.342 1.00 0.00 C ATOM 0 H TRP A 14 -3.023 -5.895 2.228 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.852 -7.333 -0.280 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.423 -6.110 0.952 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.142 -7.794 0.556 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.485 -4.615 -1.164 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.832 -4.770 -3.686 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.504 -9.164 -1.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.552 -6.826 -5.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.416 -10.285 -3.013 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.405 -9.123 -5.215 1.00 0.00 H new ATOM 290 N LYS A 15 -2.636 -9.549 0.756 1.00 0.00 N ATOM 291 CA LYS A 15 -2.637 -10.925 1.311 1.00 0.00 C ATOM 292 C LYS A 15 -1.198 -11.351 1.635 1.00 0.00 C ATOM 293 O LYS A 15 -0.958 -12.440 2.115 1.00 0.00 O ATOM 294 CB LYS A 15 -3.222 -11.830 0.208 1.00 0.00 C ATOM 295 CG LYS A 15 -3.119 -11.167 -1.175 1.00 0.00 C ATOM 296 CD LYS A 15 -4.146 -10.033 -1.292 1.00 0.00 C ATOM 297 CE LYS A 15 -5.229 -10.421 -2.298 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.821 -9.769 -3.574 1.00 0.00 N ATOM 0 H LYS A 15 -2.055 -9.430 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.221 -10.991 2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.691 -12.782 0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.266 -12.049 0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.113 -10.775 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.292 -11.907 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.595 -9.834 -0.319 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.653 -9.114 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.294 -11.503 -2.411 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.211 -10.075 -1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.517 -9.990 -4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.775 -8.739 -3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.886 -10.123 -3.861 1.00 0.00 H new ATOM 312 N LYS A 16 -0.236 -10.497 1.361 1.00 0.00 N ATOM 313 CA LYS A 16 1.191 -10.843 1.639 1.00 0.00 C ATOM 314 C LYS A 16 1.350 -11.394 3.060 1.00 0.00 C ATOM 315 O LYS A 16 0.916 -10.726 3.986 1.00 0.00 O ATOM 316 CB LYS A 16 1.956 -9.523 1.490 1.00 0.00 C ATOM 317 CG LYS A 16 2.774 -9.545 0.193 1.00 0.00 C ATOM 318 CD LYS A 16 2.200 -8.528 -0.800 1.00 0.00 C ATOM 319 CE LYS A 16 3.173 -7.359 -0.960 1.00 0.00 C ATOM 320 NZ LYS A 16 2.844 -6.431 0.157 1.00 0.00 N ATOM 321 OXT LYS A 16 1.901 -12.474 3.198 1.00 0.00 O ATOM 0 H LYS A 16 -0.383 -9.573 0.955 1.00 0.00 H new ATOM 0 HA LYS A 16 1.561 -11.613 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.258 -8.686 1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.615 -9.375 2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.817 -9.310 0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.755 -10.544 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.027 -9.005 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.235 -8.165 -0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.208 -7.696 -0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.050 -6.872 -1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.470 -5.602 0.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.855 -6.122 0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.977 -6.920 1.065 1.00 0.00 H new