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+ -127:sc= 0.0614 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.024) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.53! C(o=-3.5!,f=-2.1!) USER MOD Single : A 9 ASN : amide:sc= -0.98 X(o=-0.98,f=-1.2) USER MOD Single : A 12 MET CE :methyl 151:sc= 0 (180deg=-0.324) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.22 (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 3.837 15.950 -3.016 1.00 0.00 N ATOM 2 CA ARG A 1 3.662 14.872 -4.032 1.00 0.00 C ATOM 3 C ARG A 1 3.034 13.641 -3.392 1.00 0.00 C ATOM 4 O ARG A 1 2.718 13.627 -2.217 1.00 0.00 O ATOM 5 CB ARG A 1 5.073 14.564 -4.538 1.00 0.00 C ATOM 6 CG ARG A 1 5.001 14.015 -5.962 1.00 0.00 C ATOM 7 CD ARG A 1 6.340 14.248 -6.655 1.00 0.00 C ATOM 8 NE ARG A 1 7.257 13.233 -6.071 1.00 0.00 N ATOM 9 CZ ARG A 1 8.538 13.476 -5.994 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.966 14.512 -5.327 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.388 12.682 -6.586 1.00 0.00 N ATOM 0 H1 ARG A 1 3.398 16.827 -3.362 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.383 15.664 -2.125 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.851 16.111 -2.852 1.00 0.00 H new ATOM 0 HA ARG A 1 3.001 15.174 -4.844 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.683 15.467 -4.517 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.555 13.839 -3.882 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.768 12.950 -5.943 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.201 14.507 -6.515 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.252 14.126 -7.735 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.706 15.259 -6.477 1.00 0.00 H new ATOM 0 HE ARG A 1 6.885 12.346 -5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.300 15.132 -4.866 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.966 14.702 -5.267 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.052 11.873 -7.108 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.389 12.871 -6.527 1.00 0.00 H new ATOM 27 N GLN A 2 2.811 12.623 -4.171 1.00 0.00 N ATOM 28 CA GLN A 2 2.158 11.408 -3.640 1.00 0.00 C ATOM 29 C GLN A 2 2.969 10.157 -3.953 1.00 0.00 C ATOM 30 O GLN A 2 4.162 10.202 -4.181 1.00 0.00 O ATOM 31 CB GLN A 2 0.829 11.378 -4.379 1.00 0.00 C ATOM 32 CG GLN A 2 0.061 12.663 -4.084 1.00 0.00 C ATOM 33 CD GLN A 2 -0.484 12.602 -2.663 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.254 13.490 -1.867 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.205 11.576 -2.313 1.00 0.00 N ATOM 0 H GLN A 2 3.057 12.585 -5.160 1.00 0.00 H new ATOM 0 HA GLN A 2 2.054 11.428 -2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.998 11.279 -5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.245 10.512 -4.067 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.715 13.527 -4.199 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.756 12.785 -4.795 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.395 10.833 -2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.580 11.515 -1.366 1.00 0.00 H new ATOM 44 N ILE A 3 2.308 9.043 -3.929 1.00 0.00 N ATOM 45 CA ILE A 3 2.954 7.734 -4.182 1.00 0.00 C ATOM 46 C ILE A 3 3.905 7.379 -3.023 1.00 0.00 C ATOM 47 O ILE A 3 4.956 6.801 -3.212 1.00 0.00 O ATOM 48 CB ILE A 3 3.686 7.815 -5.529 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.686 7.532 -6.654 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.781 6.742 -5.596 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.399 8.318 -6.425 1.00 0.00 C ATOM 0 H ILE A 3 1.308 8.984 -3.737 1.00 0.00 H new ATOM 0 HA ILE A 3 2.212 6.938 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 3 4.126 8.806 -5.634 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.122 7.806 -7.615 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.467 6.465 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.295 6.806 -6.555 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.496 6.901 -4.789 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.330 5.755 -5.492 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.696 8.108 -7.231 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.957 8.024 -5.473 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.622 9.385 -6.407 1.00 0.00 H new ATOM 63 N LYS A 4 3.520 7.669 -1.812 1.00 0.00 N ATOM 64 CA LYS A 4 4.390 7.280 -0.660 1.00 0.00 C ATOM 65 C LYS A 4 3.621 6.269 0.170 1.00 0.00 C ATOM 66 O LYS A 4 4.114 5.219 0.533 1.00 0.00 O ATOM 67 CB LYS A 4 4.687 8.533 0.179 1.00 0.00 C ATOM 68 CG LYS A 4 3.920 9.731 -0.348 1.00 0.00 C ATOM 69 CD LYS A 4 4.672 10.274 -1.549 1.00 0.00 C ATOM 70 CE LYS A 4 5.926 10.976 -1.047 1.00 0.00 C ATOM 71 NZ LYS A 4 6.811 11.100 -2.239 1.00 0.00 N ATOM 0 H LYS A 4 2.655 8.151 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 4 5.332 6.849 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.416 8.352 1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.756 8.743 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.908 9.442 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.830 10.496 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.936 9.465 -2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.045 10.969 -2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.689 11.955 -0.630 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.409 10.401 -0.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.695 11.575 -1.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.027 10.153 -2.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.329 11.658 -2.972 1.00 0.00 H new ATOM 85 N ILE A 5 2.395 6.593 0.446 1.00 0.00 N ATOM 86 CA ILE A 5 1.525 5.691 1.226 1.00 0.00 C ATOM 87 C ILE A 5 0.275 5.344 0.410 1.00 0.00 C ATOM 88 O ILE A 5 -0.477 4.459 0.749 1.00 0.00 O ATOM 89 CB ILE A 5 1.159 6.488 2.477 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.455 7.790 2.078 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.427 6.816 3.268 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.974 7.479 1.626 1.00 0.00 C ATOM 0 H ILE A 5 1.953 7.465 0.156 1.00 0.00 H new ATOM 0 HA ILE A 5 2.010 4.748 1.478 1.00 0.00 H new ATOM 0 HB ILE A 5 0.489 5.891 3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.439 8.481 2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.003 8.281 1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.163 7.385 4.160 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.922 5.890 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.100 7.407 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.475 8.404 1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.946 6.804 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.519 7.007 2.443 1.00 0.00 H new ATOM 104 N TRP A 6 0.061 6.056 -0.661 1.00 0.00 N ATOM 105 CA TRP A 6 -1.106 5.838 -1.539 1.00 0.00 C ATOM 106 C TRP A 6 -1.408 4.356 -1.749 1.00 0.00 C ATOM 107 O TRP A 6 -2.022 3.714 -0.923 1.00 0.00 O ATOM 108 CB TRP A 6 -0.651 6.508 -2.845 1.00 0.00 C ATOM 109 CG TRP A 6 0.613 5.857 -3.361 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.770 5.628 -2.676 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.834 5.326 -4.687 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.681 5.034 -3.531 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.142 4.817 -4.779 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.016 5.258 -5.798 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.620 4.256 -5.956 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.478 4.686 -6.995 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.788 4.187 -7.073 1.00 0.00 C ATOM 0 H TRP A 6 0.677 6.808 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.032 6.241 -1.130 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.439 6.431 -3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.477 7.570 -2.674 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.946 5.870 -1.638 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.635 4.787 -3.269 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.989 5.649 -5.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.630 3.876 -6.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.174 4.630 -7.854 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.149 3.752 -7.993 1.00 0.00 H new ATOM 128 N PHE A 7 -0.976 3.809 -2.845 1.00 0.00 N ATOM 129 CA PHE A 7 -1.212 2.385 -3.116 1.00 0.00 C ATOM 130 C PHE A 7 -0.647 1.550 -1.966 1.00 0.00 C ATOM 131 O PHE A 7 -0.930 0.385 -1.848 1.00 0.00 O ATOM 132 CB PHE A 7 -0.520 2.157 -4.463 1.00 0.00 C ATOM 133 CG PHE A 7 0.978 2.022 -4.342 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.666 2.517 -3.231 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.680 1.400 -5.376 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.050 2.389 -3.162 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.066 1.270 -5.307 1.00 0.00 C ATOM 138 CZ PHE A 7 3.753 1.765 -4.199 1.00 0.00 C ATOM 0 H PHE A 7 -0.461 4.304 -3.573 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.260 2.092 -3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.924 1.256 -4.925 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.752 2.988 -5.129 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.126 2.997 -2.429 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.146 1.018 -6.234 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.584 2.773 -2.305 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.606 0.788 -6.109 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.827 1.667 -4.141 1.00 0.00 H new ATOM 148 N GLN A 8 0.098 2.171 -1.078 1.00 0.00 N ATOM 149 CA GLN A 8 0.609 1.451 0.100 1.00 0.00 C ATOM 150 C GLN A 8 -0.599 1.225 0.991 1.00 0.00 C ATOM 151 O GLN A 8 -0.752 0.202 1.625 1.00 0.00 O ATOM 152 CB GLN A 8 1.618 2.403 0.737 1.00 0.00 C ATOM 153 CG GLN A 8 1.365 2.505 2.235 1.00 0.00 C ATOM 154 CD GLN A 8 1.641 1.163 2.912 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.722 0.620 2.800 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.695 0.602 3.616 1.00 0.00 N ATOM 0 H GLN A 8 0.367 3.153 -1.133 1.00 0.00 H new ATOM 0 HA GLN A 8 1.088 0.493 -0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.632 2.047 0.555 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.540 3.389 0.279 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.003 3.276 2.667 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.333 2.806 2.417 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.212 1.060 3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.863 -0.294 4.073 1.00 0.00 H new ATOM 165 N ASN A 9 -1.486 2.187 0.995 1.00 0.00 N ATOM 166 CA ASN A 9 -2.728 2.044 1.802 1.00 0.00 C ATOM 167 C ASN A 9 -3.653 1.068 1.095 1.00 0.00 C ATOM 168 O ASN A 9 -4.484 0.423 1.694 1.00 0.00 O ATOM 169 CB ASN A 9 -3.336 3.435 1.868 1.00 0.00 C ATOM 170 CG ASN A 9 -2.751 4.207 3.046 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.441 4.504 4.000 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.499 4.543 3.014 1.00 0.00 N ATOM 0 H ASN A 9 -1.402 3.061 0.476 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.547 1.660 2.806 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.140 3.970 0.939 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.419 3.363 1.972 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.089 5.059 3.793 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.924 4.291 2.210 1.00 0.00 H new ATOM 179 N ARG A 10 -3.457 0.927 -0.172 1.00 0.00 N ATOM 180 CA ARG A 10 -4.233 -0.054 -0.962 1.00 0.00 C ATOM 181 C ARG A 10 -3.397 -1.335 -0.965 1.00 0.00 C ATOM 182 O ARG A 10 -3.863 -2.421 -1.251 1.00 0.00 O ATOM 183 CB ARG A 10 -4.342 0.607 -2.337 1.00 0.00 C ATOM 184 CG ARG A 10 -3.377 -0.035 -3.344 1.00 0.00 C ATOM 185 CD ARG A 10 -3.512 0.670 -4.693 1.00 0.00 C ATOM 186 NE ARG A 10 -4.748 0.104 -5.302 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.903 0.121 -6.598 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.616 1.199 -7.275 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.346 -0.940 -7.215 1.00 0.00 N ATOM 0 H ARG A 10 -2.775 1.462 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.228 -0.310 -0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.365 0.520 -2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.124 1.671 -2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.352 0.041 -2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.599 -1.097 -3.452 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.593 1.750 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.642 0.486 -5.323 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.473 -0.297 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.271 2.028 -6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.737 1.213 -8.288 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.571 -1.782 -6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.467 -0.928 -8.228 1.00 0.00 H new ATOM 203 N ARG A 11 -2.151 -1.179 -0.594 1.00 0.00 N ATOM 204 CA ARG A 11 -1.211 -2.316 -0.494 1.00 0.00 C ATOM 205 C ARG A 11 -1.442 -2.994 0.832 1.00 0.00 C ATOM 206 O ARG A 11 -1.537 -4.197 0.924 1.00 0.00 O ATOM 207 CB ARG A 11 0.176 -1.669 -0.497 1.00 0.00 C ATOM 208 CG ARG A 11 1.131 -2.479 -1.364 1.00 0.00 C ATOM 209 CD ARG A 11 2.566 -2.068 -1.057 1.00 0.00 C ATOM 210 NE ARG A 11 2.726 -0.749 -1.725 1.00 0.00 N ATOM 211 CZ ARG A 11 3.921 -0.274 -1.950 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.590 -0.661 -3.001 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.448 0.586 -1.122 1.00 0.00 N ATOM 0 H ARG A 11 -1.742 -0.277 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.327 -3.048 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.109 -0.648 -0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.560 -1.609 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.998 -3.544 -1.174 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.911 -2.313 -2.419 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.736 -1.992 0.017 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.279 -2.797 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 11 1.903 -0.216 -2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.179 -1.335 -3.647 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.524 -0.290 -3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.926 0.887 -0.299 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.382 0.957 -1.298 1.00 0.00 H new ATOM 227 N MET A 12 -1.554 -2.207 1.864 1.00 0.00 N ATOM 228 CA MET A 12 -1.804 -2.779 3.201 1.00 0.00 C ATOM 229 C MET A 12 -3.002 -3.727 3.101 1.00 0.00 C ATOM 230 O MET A 12 -3.111 -4.715 3.799 1.00 0.00 O ATOM 231 CB MET A 12 -2.107 -1.574 4.084 1.00 0.00 C ATOM 232 CG MET A 12 -3.477 -1.046 3.725 1.00 0.00 C ATOM 233 SD MET A 12 -3.825 0.459 4.668 1.00 0.00 S ATOM 234 CE MET A 12 -4.587 -0.343 6.100 1.00 0.00 C ATOM 0 H MET A 12 -1.482 -1.190 1.832 1.00 0.00 H new ATOM 0 HA MET A 12 -0.970 -3.353 3.604 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.075 -1.858 5.136 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.353 -0.800 3.939 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.526 -0.836 2.657 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.234 -1.801 3.937 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.420 0.265 6.989 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.658 -0.451 5.929 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.142 -1.327 6.245 1.00 0.00 H new ATOM 244 N LYS A 13 -3.881 -3.411 2.191 1.00 0.00 N ATOM 245 CA LYS A 13 -5.094 -4.248 1.947 1.00 0.00 C ATOM 246 C LYS A 13 -4.722 -5.458 1.093 1.00 0.00 C ATOM 247 O LYS A 13 -5.379 -5.759 0.115 1.00 0.00 O ATOM 248 CB LYS A 13 -6.025 -3.334 1.158 1.00 0.00 C ATOM 249 CG LYS A 13 -6.132 -2.006 1.879 1.00 0.00 C ATOM 250 CD LYS A 13 -6.493 -2.240 3.353 1.00 0.00 C ATOM 251 CE LYS A 13 -7.904 -2.806 3.450 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.737 -4.281 3.589 1.00 0.00 N ATOM 0 H LYS A 13 -3.809 -2.589 1.591 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.543 -4.619 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.642 -3.186 0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.010 -3.791 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.188 -1.466 1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.891 -1.384 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.782 -2.930 3.807 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.427 -1.304 3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.435 -2.390 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.487 -2.560 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.568 -4.681 4.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.642 -4.710 2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.884 -4.483 4.149 1.00 0.00 H new ATOM 266 N TRP A 14 -3.641 -6.118 1.407 1.00 0.00 N ATOM 267 CA TRP A 14 -3.206 -7.246 0.566 1.00 0.00 C ATOM 268 C TRP A 14 -3.334 -8.602 1.251 1.00 0.00 C ATOM 269 O TRP A 14 -4.032 -8.777 2.230 1.00 0.00 O ATOM 270 CB TRP A 14 -1.743 -6.938 0.316 1.00 0.00 C ATOM 271 CG TRP A 14 -1.573 -6.566 -1.077 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.939 -5.422 -1.642 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.999 -7.377 -2.073 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.587 -5.475 -2.990 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.994 -6.696 -3.294 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.482 -8.645 -1.989 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.464 -7.294 -4.439 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.046 -9.266 -3.110 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.062 -8.594 -4.347 1.00 0.00 C ATOM 0 H TRP A 14 -3.046 -5.918 2.211 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.820 -7.330 -0.331 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.412 -6.128 0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.129 -7.807 0.552 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.424 -4.595 -1.145 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.743 -4.722 -3.661 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.486 -9.164 -1.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.458 -6.766 -5.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.446 -10.267 -3.034 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.476 -9.075 -5.221 1.00 0.00 H new ATOM 290 N LYS A 15 -2.642 -9.561 0.701 1.00 0.00 N ATOM 291 CA LYS A 15 -2.664 -10.943 1.239 1.00 0.00 C ATOM 292 C LYS A 15 -1.235 -11.388 1.580 1.00 0.00 C ATOM 293 O LYS A 15 -1.017 -12.477 2.074 1.00 0.00 O ATOM 294 CB LYS A 15 -3.243 -11.830 0.117 1.00 0.00 C ATOM 295 CG LYS A 15 -3.121 -11.149 -1.256 1.00 0.00 C ATOM 296 CD LYS A 15 -4.138 -10.006 -1.367 1.00 0.00 C ATOM 297 CE LYS A 15 -5.225 -10.380 -2.377 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.623 -10.102 -3.711 1.00 0.00 N ATOM 0 H LYS A 15 -2.049 -9.437 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.262 -11.013 2.148 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.718 -12.785 0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.291 -12.046 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.111 -10.762 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.292 -11.877 -2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.585 -9.808 -0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.637 -9.090 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.508 -11.428 -2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.129 -9.791 -2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.310 -10.334 -4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.370 -9.095 -3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.769 -10.682 -3.834 1.00 0.00 H new ATOM 312 N LYS A 16 -0.257 -10.552 1.308 1.00 0.00 N ATOM 313 CA LYS A 16 1.162 -10.918 1.601 1.00 0.00 C ATOM 314 C LYS A 16 1.300 -11.458 3.030 1.00 0.00 C ATOM 315 O LYS A 16 1.592 -12.634 3.173 1.00 0.00 O ATOM 316 CB LYS A 16 1.948 -9.613 1.445 1.00 0.00 C ATOM 317 CG LYS A 16 2.793 -9.672 0.166 1.00 0.00 C ATOM 318 CD LYS A 16 2.271 -8.651 -0.851 1.00 0.00 C ATOM 319 CE LYS A 16 3.307 -7.539 -1.049 1.00 0.00 C ATOM 320 NZ LYS A 16 3.724 -7.649 -2.475 1.00 0.00 N ATOM 321 OXT LYS A 16 1.109 -10.685 3.955 1.00 0.00 O ATOM 0 H LYS A 16 -0.385 -9.629 0.894 1.00 0.00 H new ATOM 0 HA LYS A 16 1.526 -11.701 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.263 -8.767 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.591 -9.458 2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.837 -9.464 0.400 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.755 -10.675 -0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.066 -9.143 -1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.330 -8.226 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.879 -6.559 -0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.157 -7.667 -0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.434 -6.919 -2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.134 -8.590 -2.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.896 -7.516 -3.090 1.00 0.00 H new