USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.768 K(o=-0.77,f=-0.055) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= -0.128 (180deg=-1.49!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.625 -2.301 -3.728 1.00 0.00 N ATOM 2 CA LYS A 1 16.456 -1.053 -2.931 1.00 0.00 C ATOM 3 C LYS A 1 15.972 -1.391 -1.517 1.00 0.00 C ATOM 4 O LYS A 1 16.719 -1.315 -0.561 1.00 0.00 O ATOM 5 CB LYS A 1 15.401 -0.241 -3.684 1.00 0.00 C ATOM 6 CG LYS A 1 15.854 1.216 -3.788 1.00 0.00 C ATOM 7 CD LYS A 1 16.331 1.506 -5.213 1.00 0.00 C ATOM 8 CE LYS A 1 17.783 1.985 -5.176 1.00 0.00 C ATOM 9 NZ LYS A 1 18.061 2.479 -6.553 1.00 0.00 N ATOM 0 H1 LYS A 1 16.953 -2.060 -4.685 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.325 -2.916 -3.266 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.714 -2.799 -3.790 1.00 0.00 H new ATOM 0 HA LYS A 1 17.390 -0.501 -2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.249 -0.657 -4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.444 -0.299 -3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.032 1.882 -3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.659 1.409 -3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.248 0.608 -5.826 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.698 2.265 -5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.919 2.776 -4.438 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.459 1.175 -4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.040 2.825 -6.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.930 1.703 -7.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.407 3.254 -6.782 1.00 0.00 H new ATOM 25 N TRP A 2 14.729 -1.767 -1.376 1.00 0.00 N ATOM 26 CA TRP A 2 14.203 -2.111 -0.022 1.00 0.00 C ATOM 27 C TRP A 2 12.701 -2.393 -0.081 1.00 0.00 C ATOM 28 O TRP A 2 12.139 -2.640 -1.130 1.00 0.00 O ATOM 29 CB TRP A 2 14.479 -0.881 0.844 1.00 0.00 C ATOM 30 CG TRP A 2 15.088 -1.316 2.138 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.915 -0.565 2.902 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.930 -2.586 2.832 1.00 0.00 C ATOM 33 NE1 TRP A 2 16.275 -1.296 4.021 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.693 -2.549 4.022 1.00 0.00 C ATOM 35 CE3 TRP A 2 14.205 -3.755 2.545 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.735 -3.634 4.898 1.00 0.00 C ATOM 37 CZ3 TRP A 2 14.244 -4.850 3.423 1.00 0.00 C ATOM 38 CH2 TRP A 2 15.009 -4.790 4.597 1.00 0.00 C ATOM 0 H TRP A 2 14.056 -1.851 -2.138 1.00 0.00 H new ATOM 0 HA TRP A 2 14.677 -3.008 0.378 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.151 -0.199 0.324 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.553 -0.337 1.029 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.241 0.440 2.676 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.894 -0.952 4.755 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.614 -3.812 1.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.324 -3.581 5.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 13.682 -5.743 3.193 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.037 -5.636 5.268 1.00 0.00 H new ATOM 49 N LYS A 3 12.053 -2.365 1.049 1.00 0.00 N ATOM 50 CA LYS A 3 10.587 -2.637 1.089 1.00 0.00 C ATOM 51 C LYS A 3 9.789 -1.368 0.759 1.00 0.00 C ATOM 52 O LYS A 3 8.794 -1.071 1.390 1.00 0.00 O ATOM 53 CB LYS A 3 10.314 -3.082 2.528 1.00 0.00 C ATOM 54 CG LYS A 3 9.564 -4.415 2.523 1.00 0.00 C ATOM 55 CD LYS A 3 10.448 -5.501 3.139 1.00 0.00 C ATOM 56 CE LYS A 3 9.848 -5.957 4.471 1.00 0.00 C ATOM 57 NZ LYS A 3 10.314 -4.955 5.470 1.00 0.00 N ATOM 0 H LYS A 3 12.478 -2.164 1.954 1.00 0.00 H new ATOM 0 HA LYS A 3 10.289 -3.389 0.358 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.253 -3.184 3.071 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.726 -2.325 3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.636 -4.324 3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.292 -4.688 1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.530 -6.347 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.457 -5.118 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.760 -5.989 4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.185 -6.960 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.942 -5.202 6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.354 -4.952 5.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.972 -4.011 5.200 1.00 0.00 H new ATOM 71 N LEU A 4 10.213 -0.619 -0.226 1.00 0.00 N ATOM 72 CA LEU A 4 9.470 0.626 -0.591 1.00 0.00 C ATOM 73 C LEU A 4 8.167 0.270 -1.308 1.00 0.00 C ATOM 74 O LEU A 4 7.294 1.097 -1.498 1.00 0.00 O ATOM 75 CB LEU A 4 10.404 1.382 -1.536 1.00 0.00 C ATOM 76 CG LEU A 4 10.709 0.516 -2.758 1.00 0.00 C ATOM 77 CD1 LEU A 4 10.334 1.277 -4.030 1.00 0.00 C ATOM 78 CD2 LEU A 4 12.203 0.185 -2.784 1.00 0.00 C ATOM 0 H LEU A 4 11.039 -0.814 -0.792 1.00 0.00 H new ATOM 0 HA LEU A 4 9.204 1.219 0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.942 2.319 -1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.329 1.639 -1.020 1.00 0.00 H new ATOM 0 HG LEU A 4 10.131 -0.407 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.552 0.659 -4.901 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.271 1.516 -4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.912 2.199 -4.086 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.424 -0.433 -3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.779 1.109 -2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.471 -0.357 -1.877 1.00 0.00 H new ATOM 90 N PHE A 5 8.040 -0.956 -1.709 1.00 0.00 N ATOM 91 CA PHE A 5 6.813 -1.393 -2.422 1.00 0.00 C ATOM 92 C PHE A 5 5.605 -1.353 -1.492 1.00 0.00 C ATOM 93 O PHE A 5 4.477 -1.201 -1.918 1.00 0.00 O ATOM 94 CB PHE A 5 7.118 -2.825 -2.837 1.00 0.00 C ATOM 95 CG PHE A 5 7.598 -2.848 -4.268 1.00 0.00 C ATOM 96 CD1 PHE A 5 8.309 -1.758 -4.788 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.332 -3.959 -5.074 1.00 0.00 C ATOM 98 CE1 PHE A 5 8.755 -1.784 -6.115 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.778 -3.985 -6.400 1.00 0.00 C ATOM 100 CZ PHE A 5 8.488 -2.898 -6.922 1.00 0.00 C ATOM 0 H PHE A 5 8.741 -1.684 -1.573 1.00 0.00 H new ATOM 0 HA PHE A 5 6.570 -0.750 -3.268 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.878 -3.250 -2.181 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.226 -3.442 -2.732 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.513 -0.899 -4.166 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.782 -4.798 -4.673 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.305 -0.946 -6.517 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.574 -4.845 -7.021 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.830 -2.918 -7.946 1.00 0.00 H new ATOM 110 N LYS A 6 5.840 -1.500 -0.229 1.00 0.00 N ATOM 111 CA LYS A 6 4.718 -1.488 0.754 1.00 0.00 C ATOM 112 C LYS A 6 4.098 -0.092 0.859 1.00 0.00 C ATOM 113 O LYS A 6 3.068 0.092 1.477 1.00 0.00 O ATOM 114 CB LYS A 6 5.351 -1.899 2.084 1.00 0.00 C ATOM 115 CG LYS A 6 6.258 -0.774 2.585 1.00 0.00 C ATOM 116 CD LYS A 6 5.651 -0.149 3.843 1.00 0.00 C ATOM 117 CE LYS A 6 6.505 -0.522 5.061 1.00 0.00 C ATOM 118 NZ LYS A 6 6.912 0.775 5.680 1.00 0.00 N ATOM 0 H LYS A 6 6.767 -1.630 0.176 1.00 0.00 H new ATOM 0 HA LYS A 6 3.912 -2.160 0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.574 -2.109 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.927 -2.816 1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.252 -1.164 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.376 -0.016 1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.603 0.935 3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.629 -0.501 3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.938 -1.131 5.765 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.377 -1.105 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.499 0.590 6.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.457 1.332 4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.064 1.307 5.961 1.00 0.00 H new ATOM 132 N LYS A 7 4.706 0.891 0.256 1.00 0.00 N ATOM 133 CA LYS A 7 4.131 2.267 0.324 1.00 0.00 C ATOM 134 C LYS A 7 3.565 2.666 -1.042 1.00 0.00 C ATOM 135 O LYS A 7 2.838 3.632 -1.169 1.00 0.00 O ATOM 136 CB LYS A 7 5.293 3.178 0.768 1.00 0.00 C ATOM 137 CG LYS A 7 5.958 3.870 -0.431 1.00 0.00 C ATOM 138 CD LYS A 7 6.853 5.004 0.077 1.00 0.00 C ATOM 139 CE LYS A 7 8.135 4.419 0.673 1.00 0.00 C ATOM 140 NZ LYS A 7 8.368 5.193 1.924 1.00 0.00 N ATOM 0 H LYS A 7 5.571 0.804 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 7 3.300 2.343 1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.921 3.931 1.463 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.035 2.587 1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.548 3.151 -1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.199 4.264 -1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.097 5.682 -0.741 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.324 5.589 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.023 3.355 0.882 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.973 4.522 -0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.232 4.848 2.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.478 6.201 1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.557 5.071 2.564 1.00 0.00 H new ATOM 154 N ILE A 8 3.883 1.918 -2.058 1.00 0.00 N ATOM 155 CA ILE A 8 3.354 2.240 -3.416 1.00 0.00 C ATOM 156 C ILE A 8 1.837 2.006 -3.443 1.00 0.00 C ATOM 157 O ILE A 8 1.141 2.476 -4.320 1.00 0.00 O ATOM 158 CB ILE A 8 4.100 1.287 -4.366 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.295 2.023 -4.973 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.179 0.814 -5.498 1.00 0.00 C ATOM 161 CD1 ILE A 8 6.508 1.875 -4.055 1.00 0.00 C ATOM 0 H ILE A 8 4.486 1.097 -2.010 1.00 0.00 H new ATOM 0 HA ILE A 8 3.511 3.279 -3.705 1.00 0.00 H new ATOM 0 HB ILE A 8 4.433 0.418 -3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.521 1.618 -5.960 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.055 3.078 -5.108 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.728 0.141 -6.157 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.323 0.289 -5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.831 1.676 -6.068 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.359 2.400 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.279 2.300 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.752 0.819 -3.942 1.00 0.00 H new ATOM 173 N GLY A 9 1.324 1.285 -2.483 1.00 0.00 N ATOM 174 CA GLY A 9 -0.144 1.022 -2.446 1.00 0.00 C ATOM 175 C GLY A 9 -0.567 0.713 -1.008 1.00 0.00 C ATOM 176 O GLY A 9 -0.518 -0.418 -0.565 1.00 0.00 O ATOM 0 H GLY A 9 1.858 0.866 -1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.690 1.889 -2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.391 0.184 -3.098 1.00 0.00 H new ATOM 180 N ILE A 10 -0.980 1.711 -0.275 1.00 0.00 N ATOM 181 CA ILE A 10 -1.404 1.480 1.138 1.00 0.00 C ATOM 182 C ILE A 10 -2.431 2.525 1.560 1.00 0.00 C ATOM 183 O ILE A 10 -3.407 2.231 2.221 1.00 0.00 O ATOM 184 CB ILE A 10 -0.131 1.637 1.959 1.00 0.00 C ATOM 185 CG1 ILE A 10 -0.451 1.409 3.439 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.410 3.053 1.765 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.828 1.539 4.267 1.00 0.00 C ATOM 0 H ILE A 10 -1.043 2.678 -0.593 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.867 0.502 1.273 1.00 0.00 H new ATOM 0 HB ILE A 10 0.614 0.910 1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.191 2.135 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.888 0.420 3.579 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.322 3.177 2.349 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.629 3.217 0.710 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.335 3.776 2.098 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.598 1.376 5.320 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.553 0.796 3.935 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.246 2.537 4.137 1.00 0.00 H new ATOM 199 N GLY A 11 -2.211 3.743 1.177 1.00 0.00 N ATOM 200 CA GLY A 11 -3.163 4.828 1.542 1.00 0.00 C ATOM 201 C GLY A 11 -4.491 4.568 0.854 1.00 0.00 C ATOM 202 O GLY A 11 -5.549 4.655 1.446 1.00 0.00 O ATOM 0 H GLY A 11 -1.408 4.041 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.299 4.863 2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.765 5.797 1.240 1.00 0.00 H new ATOM 206 N LYS A 12 -4.432 4.235 -0.393 1.00 0.00 N ATOM 207 CA LYS A 12 -5.681 3.946 -1.150 1.00 0.00 C ATOM 208 C LYS A 12 -6.084 2.489 -0.939 1.00 0.00 C ATOM 209 O LYS A 12 -7.157 2.066 -1.322 1.00 0.00 O ATOM 210 CB LYS A 12 -5.342 4.211 -2.616 1.00 0.00 C ATOM 211 CG LYS A 12 -6.613 4.098 -3.461 1.00 0.00 C ATOM 212 CD LYS A 12 -6.248 3.655 -4.880 1.00 0.00 C ATOM 213 CE LYS A 12 -7.295 4.179 -5.867 1.00 0.00 C ATOM 214 NZ LYS A 12 -8.382 3.160 -5.849 1.00 0.00 N ATOM 0 H LYS A 12 -3.570 4.148 -0.931 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.518 4.562 -0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.906 5.204 -2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.597 3.496 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.299 3.381 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.129 5.058 -3.490 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.261 4.032 -5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.198 2.567 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.667 5.158 -5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.875 4.291 -6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.139 3.448 -6.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.000 2.240 -6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.767 3.080 -4.886 1.00 0.00 H new ATOM 228 N PHE A 13 -5.233 1.722 -0.318 1.00 0.00 N ATOM 229 CA PHE A 13 -5.566 0.296 -0.063 1.00 0.00 C ATOM 230 C PHE A 13 -6.599 0.214 1.050 1.00 0.00 C ATOM 231 O PHE A 13 -7.398 -0.699 1.114 1.00 0.00 O ATOM 232 CB PHE A 13 -4.252 -0.346 0.378 1.00 0.00 C ATOM 233 CG PHE A 13 -3.663 -1.135 -0.764 1.00 0.00 C ATOM 234 CD1 PHE A 13 -3.424 -0.512 -1.994 1.00 0.00 C ATOM 235 CD2 PHE A 13 -3.351 -2.488 -0.591 1.00 0.00 C ATOM 236 CE1 PHE A 13 -2.874 -1.243 -3.053 1.00 0.00 C ATOM 237 CE2 PHE A 13 -2.800 -3.220 -1.650 1.00 0.00 C ATOM 238 CZ PHE A 13 -2.562 -2.597 -2.881 1.00 0.00 C ATOM 0 H PHE A 13 -4.320 2.023 0.024 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.983 -0.204 -0.937 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.551 0.423 0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.424 -0.999 1.233 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.664 0.533 -2.126 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.535 -2.968 0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.690 -0.763 -4.003 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.559 -4.264 -1.517 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.138 -3.161 -3.698 1.00 0.00 H new ATOM 248 N LEU A 14 -6.590 1.177 1.919 1.00 0.00 N ATOM 249 CA LEU A 14 -7.575 1.185 3.034 1.00 0.00 C ATOM 250 C LEU A 14 -8.950 1.499 2.481 1.00 0.00 C ATOM 251 O LEU A 14 -9.939 0.906 2.864 1.00 0.00 O ATOM 252 CB LEU A 14 -7.085 2.270 3.998 1.00 0.00 C ATOM 253 CG LEU A 14 -6.256 1.640 5.133 1.00 0.00 C ATOM 254 CD1 LEU A 14 -5.617 0.321 4.672 1.00 0.00 C ATOM 255 CD2 LEU A 14 -5.150 2.613 5.546 1.00 0.00 C ATOM 0 H LEU A 14 -5.941 1.964 1.908 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.653 0.226 3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.481 3.000 3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.937 2.807 4.415 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.916 1.435 5.976 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.036 -0.107 5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.399 -0.379 4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.962 0.512 3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.559 2.173 6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.505 2.815 4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.596 3.545 5.893 1.00 0.00 H new ATOM 267 N HIS A 15 -9.016 2.393 1.550 1.00 0.00 N ATOM 268 CA HIS A 15 -10.328 2.702 0.934 1.00 0.00 C ATOM 269 C HIS A 15 -10.801 1.451 0.207 1.00 0.00 C ATOM 270 O HIS A 15 -11.976 1.250 -0.028 1.00 0.00 O ATOM 271 CB HIS A 15 -10.070 3.853 -0.040 1.00 0.00 C ATOM 272 CG HIS A 15 -9.672 5.082 0.732 1.00 0.00 C ATOM 273 ND1 HIS A 15 -10.499 5.652 1.688 1.00 0.00 N ATOM 274 CD2 HIS A 15 -8.541 5.859 0.704 1.00 0.00 C ATOM 275 CE1 HIS A 15 -9.859 6.724 2.191 1.00 0.00 C ATOM 276 NE2 HIS A 15 -8.660 6.895 1.626 1.00 0.00 N ATOM 0 H HIS A 15 -8.224 2.923 1.187 1.00 0.00 H new ATOM 0 HA HIS A 15 -11.094 2.989 1.654 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -9.282 3.580 -0.742 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -10.965 4.054 -0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.688 5.692 0.063 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.265 7.367 2.958 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.979 7.627 1.827 1.00 0.00 H new ATOM 284 N SER A 16 -9.877 0.588 -0.112 1.00 0.00 N ATOM 285 CA SER A 16 -10.236 -0.685 -0.785 1.00 0.00 C ATOM 286 C SER A 16 -10.628 -1.696 0.282 1.00 0.00 C ATOM 287 O SER A 16 -11.544 -2.476 0.117 1.00 0.00 O ATOM 288 CB SER A 16 -8.972 -1.128 -1.519 1.00 0.00 C ATOM 289 OG SER A 16 -9.316 -1.568 -2.827 1.00 0.00 O ATOM 0 H SER A 16 -8.881 0.714 0.068 1.00 0.00 H new ATOM 0 HA SER A 16 -11.071 -0.585 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.263 -0.302 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.482 -1.932 -0.970 1.00 0.00 H new ATOM 0 HG SER A 16 -8.506 -1.851 -3.300 1.00 0.00 H new ATOM 295 N ALA A 17 -9.949 -1.662 1.390 1.00 0.00 N ATOM 296 CA ALA A 17 -10.291 -2.595 2.496 1.00 0.00 C ATOM 297 C ALA A 17 -11.586 -2.128 3.143 1.00 0.00 C ATOM 298 O ALA A 17 -12.314 -2.897 3.739 1.00 0.00 O ATOM 299 CB ALA A 17 -9.123 -2.514 3.480 1.00 0.00 C ATOM 0 H ALA A 17 -9.172 -1.029 1.579 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.439 -3.621 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.310 -3.180 4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.203 -2.814 2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.022 -1.491 3.841 1.00 0.00 H new ATOM 305 N LYS A 18 -11.891 -0.873 2.997 1.00 0.00 N ATOM 306 CA LYS A 18 -13.155 -0.347 3.566 1.00 0.00 C ATOM 307 C LYS A 18 -14.298 -0.700 2.617 1.00 0.00 C ATOM 308 O LYS A 18 -15.460 -0.652 2.970 1.00 0.00 O ATOM 309 CB LYS A 18 -12.962 1.167 3.651 1.00 0.00 C ATOM 310 CG LYS A 18 -14.148 1.787 4.388 1.00 0.00 C ATOM 311 CD LYS A 18 -13.694 3.055 5.114 1.00 0.00 C ATOM 312 CE LYS A 18 -14.529 3.245 6.384 1.00 0.00 C ATOM 313 NZ LYS A 18 -15.936 2.999 5.960 1.00 0.00 N ATOM 0 H LYS A 18 -11.317 -0.187 2.506 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.392 -0.764 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.034 1.398 4.173 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.879 1.591 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.944 2.025 3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.558 1.074 5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.637 2.982 5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.805 3.920 4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.224 2.548 7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.409 4.250 6.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.581 3.551 6.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.055 3.287 4.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.155 1.987 6.056 1.00 0.00 H new ATOM 327 N LYS A 19 -13.960 -1.072 1.411 1.00 0.00 N ATOM 328 CA LYS A 19 -15.002 -1.452 0.419 1.00 0.00 C ATOM 329 C LYS A 19 -15.397 -2.911 0.624 1.00 0.00 C ATOM 330 O LYS A 19 -16.426 -3.360 0.162 1.00 0.00 O ATOM 331 CB LYS A 19 -14.346 -1.256 -0.950 1.00 0.00 C ATOM 332 CG LYS A 19 -15.260 -1.818 -2.042 1.00 0.00 C ATOM 333 CD LYS A 19 -15.632 -0.704 -3.023 1.00 0.00 C ATOM 334 CE LYS A 19 -14.888 -0.916 -4.345 1.00 0.00 C ATOM 335 NZ LYS A 19 -15.720 -1.891 -5.108 1.00 0.00 N ATOM 0 H LYS A 19 -13.000 -1.129 1.071 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.909 -0.855 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.160 -0.197 -1.127 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.379 -1.758 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.757 -2.628 -2.570 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.161 -2.239 -1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.708 -0.702 -3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.375 0.267 -2.601 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.779 0.021 -4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.884 -1.304 -4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.272 -2.085 -6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.800 -2.776 -4.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.668 -1.492 -5.262 1.00 0.00 H new ATOM 349 N PHE A 20 -14.584 -3.653 1.319 1.00 0.00 N ATOM 350 CA PHE A 20 -14.907 -5.086 1.563 1.00 0.00 C ATOM 351 C PHE A 20 -15.227 -5.311 3.047 1.00 0.00 C ATOM 352 O PHE A 20 -16.221 -4.825 3.548 1.00 0.00 O ATOM 353 CB PHE A 20 -13.649 -5.848 1.149 1.00 0.00 C ATOM 354 CG PHE A 20 -13.213 -5.388 -0.222 1.00 0.00 C ATOM 355 CD1 PHE A 20 -14.138 -5.340 -1.271 1.00 0.00 C ATOM 356 CD2 PHE A 20 -11.883 -5.010 -0.443 1.00 0.00 C ATOM 357 CE1 PHE A 20 -13.734 -4.916 -2.543 1.00 0.00 C ATOM 358 CE2 PHE A 20 -11.479 -4.585 -1.715 1.00 0.00 C ATOM 359 CZ PHE A 20 -12.404 -4.538 -2.764 1.00 0.00 C ATOM 0 H PHE A 20 -13.708 -3.330 1.730 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.781 -5.419 1.004 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.852 -5.677 1.873 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.846 -6.920 1.139 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.164 -5.630 -1.099 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.169 -5.046 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.448 -4.881 -3.353 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -10.453 -4.293 -1.886 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.092 -4.210 -3.745 1.00 0.00 H new HETATM 369 N NH2 A 21 -14.421 -6.032 3.782 1.00 0.00 N TER 372 NH2 A 21