USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0113) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc=-0.00519 X(o=-0.0052,f=-0.086) USER MOD Single : A 12 ASN : amide:sc= 0.688 K(o=0.69,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -79:sc= 1.18 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.697 -0.902 0.505 1.00 34.35 N ATOM 2 CA TRP A 1 3.210 -0.865 -0.859 1.00 53.23 C ATOM 3 C TRP A 1 2.675 0.351 -1.609 1.00 31.43 C ATOM 4 O TRP A 1 1.488 0.421 -1.929 1.00 24.22 O ATOM 5 CB TRP A 1 2.831 -2.146 -1.604 1.00 13.01 C ATOM 6 CG TRP A 1 3.936 -2.684 -2.462 1.00 10.44 C ATOM 7 CD1 TRP A 1 3.914 -2.853 -3.817 1.00 15.24 C ATOM 8 CD2 TRP A 1 5.225 -3.124 -2.022 1.00 3.14 C ATOM 9 NE1 TRP A 1 5.111 -3.372 -4.245 1.00 44.25 N ATOM 10 CE2 TRP A 1 5.933 -3.546 -3.164 1.00 24.32 C ATOM 11 CE3 TRP A 1 5.851 -3.200 -0.775 1.00 24.44 C ATOM 12 CZ2 TRP A 1 7.234 -4.038 -3.093 1.00 70.41 C ATOM 13 CZ3 TRP A 1 7.142 -3.689 -0.706 1.00 60.22 C ATOM 14 CH2 TRP A 1 7.822 -4.102 -1.859 1.00 65.44 C ATOM 0 H1 TRP A 1 3.075 -1.738 0.995 1.00 34.35 H new ATOM 0 H2 TRP A 1 2.991 -0.042 1.010 1.00 34.35 H new ATOM 0 H3 TRP A 1 1.658 -0.953 0.484 1.00 34.35 H new ATOM 0 HA TRP A 1 4.296 -0.790 -0.810 1.00 53.23 H new ATOM 0 HB2 TRP A 1 2.540 -2.907 -0.879 1.00 13.01 H new ATOM 0 HB3 TRP A 1 1.959 -1.950 -2.228 1.00 13.01 H new ATOM 0 HD1 TRP A 1 3.078 -2.614 -4.458 1.00 15.24 H new ATOM 0 HE1 TRP A 1 5.349 -3.592 -5.212 1.00 44.25 H new ATOM 0 HE3 TRP A 1 5.335 -2.882 0.119 1.00 24.44 H new ATOM 0 HZ2 TRP A 1 7.760 -4.358 -3.980 1.00 70.41 H new ATOM 0 HZ3 TRP A 1 7.635 -3.754 0.253 1.00 60.22 H new ATOM 0 HH2 TRP A 1 8.831 -4.478 -1.772 1.00 65.44 H new ATOM 25 N TRP A 2 3.557 1.304 -1.886 1.00 14.35 N ATOM 26 CA TRP A 2 3.172 2.517 -2.598 1.00 54.32 C ATOM 27 C TRP A 2 3.451 2.384 -4.091 1.00 63.40 C ATOM 28 O TRP A 2 2.866 3.096 -4.907 1.00 65.33 O ATOM 29 CB TRP A 2 3.921 3.725 -2.033 1.00 15.14 C ATOM 30 CG TRP A 2 4.798 4.405 -3.040 1.00 24.44 C ATOM 31 CD1 TRP A 2 4.541 5.576 -3.694 1.00 21.35 C ATOM 32 CD2 TRP A 2 6.073 3.953 -3.509 1.00 24.45 C ATOM 33 NE1 TRP A 2 5.580 5.879 -4.541 1.00 34.13 N ATOM 34 CE2 TRP A 2 6.532 4.899 -4.445 1.00 44.51 C ATOM 35 CE3 TRP A 2 6.873 2.842 -3.227 1.00 31.30 C ATOM 36 CZ2 TRP A 2 7.754 4.766 -5.100 1.00 55.25 C ATOM 37 CZ3 TRP A 2 8.084 2.711 -3.879 1.00 25.35 C ATOM 38 CH2 TRP A 2 8.516 3.669 -4.806 1.00 31.43 C ATOM 0 H TRP A 2 4.543 1.261 -1.629 1.00 14.35 H new ATOM 0 HA TRP A 2 2.101 2.665 -2.459 1.00 54.32 H new ATOM 0 HB2 TRP A 2 3.198 4.444 -1.647 1.00 15.14 H new ATOM 0 HB3 TRP A 2 4.531 3.403 -1.189 1.00 15.14 H new ATOM 0 HD1 TRP A 2 3.652 6.176 -3.565 1.00 21.35 H new ATOM 0 HE1 TRP A 2 5.633 6.700 -5.143 1.00 34.13 H new ATOM 0 HE3 TRP A 2 6.550 2.099 -2.512 1.00 31.30 H new ATOM 0 HZ2 TRP A 2 8.088 5.503 -5.815 1.00 55.25 H new ATOM 0 HZ3 TRP A 2 8.709 1.855 -3.671 1.00 25.35 H new ATOM 0 HH2 TRP A 2 9.469 3.539 -5.298 1.00 31.43 H new ATOM 49 N TRP A 3 4.347 1.468 -4.441 1.00 23.13 N ATOM 50 CA TRP A 3 4.704 1.242 -5.837 1.00 34.41 C ATOM 51 C TRP A 3 3.752 0.244 -6.487 1.00 34.53 C ATOM 52 O TRP A 3 4.055 -0.327 -7.535 1.00 32.44 O ATOM 53 CB TRP A 3 6.143 0.735 -5.942 1.00 31.24 C ATOM 54 CG TRP A 3 6.943 1.434 -6.998 1.00 64.14 C ATOM 55 CD1 TRP A 3 6.844 2.745 -7.369 1.00 71.41 C ATOM 56 CD2 TRP A 3 7.964 0.858 -7.822 1.00 13.44 C ATOM 57 NE1 TRP A 3 7.741 3.019 -8.373 1.00 70.53 N ATOM 58 CE2 TRP A 3 8.440 1.878 -8.668 1.00 44.33 C ATOM 59 CE3 TRP A 3 8.522 -0.418 -7.925 1.00 24.34 C ATOM 60 CZ2 TRP A 3 9.447 1.658 -9.604 1.00 44.33 C ATOM 61 CZ3 TRP A 3 9.521 -0.635 -8.854 1.00 64.23 C ATOM 62 CH2 TRP A 3 9.976 0.399 -9.684 1.00 23.33 C ATOM 0 H TRP A 3 4.839 0.870 -3.778 1.00 23.13 H new ATOM 0 HA TRP A 3 4.622 2.192 -6.365 1.00 34.41 H new ATOM 0 HB2 TRP A 3 6.637 0.862 -4.979 1.00 31.24 H new ATOM 0 HB3 TRP A 3 6.129 -0.334 -6.155 1.00 31.24 H new ATOM 0 HD1 TRP A 3 6.161 3.461 -6.937 1.00 71.41 H new ATOM 0 HE1 TRP A 3 7.866 3.925 -8.825 1.00 70.53 H new ATOM 0 HE3 TRP A 3 8.179 -1.221 -7.290 1.00 24.34 H new ATOM 0 HZ2 TRP A 3 9.798 2.454 -10.244 1.00 44.33 H new ATOM 0 HZ3 TRP A 3 9.959 -1.618 -8.942 1.00 64.23 H new ATOM 0 HH2 TRP A 3 10.759 0.198 -10.400 1.00 23.33 H new ATOM 73 N LYS A 4 2.599 0.037 -5.859 1.00 52.21 N ATOM 74 CA LYS A 4 1.601 -0.891 -6.377 1.00 33.22 C ATOM 75 C LYS A 4 1.198 -0.519 -7.800 1.00 14.40 C ATOM 76 O LYS A 4 0.670 -1.347 -8.543 1.00 12.42 O ATOM 77 CB LYS A 4 0.367 -0.902 -5.472 1.00 75.01 C ATOM 78 CG LYS A 4 -0.141 -2.297 -5.153 1.00 35.40 C ATOM 79 CD LYS A 4 -1.246 -2.721 -6.107 1.00 45.33 C ATOM 80 CE LYS A 4 -1.636 -4.176 -5.897 1.00 51.35 C ATOM 81 NZ LYS A 4 -2.283 -4.391 -4.574 1.00 14.12 N ATOM 0 H LYS A 4 2.333 0.500 -4.990 1.00 52.21 H new ATOM 0 HA LYS A 4 2.042 -1.888 -6.393 1.00 33.22 H new ATOM 0 HB2 LYS A 4 0.606 -0.390 -4.540 1.00 75.01 H new ATOM 0 HB3 LYS A 4 -0.430 -0.335 -5.952 1.00 75.01 H new ATOM 0 HG2 LYS A 4 0.684 -3.007 -5.211 1.00 35.40 H new ATOM 0 HG3 LYS A 4 -0.513 -2.324 -4.129 1.00 35.40 H new ATOM 0 HD2 LYS A 4 -2.119 -2.085 -5.960 1.00 45.33 H new ATOM 0 HD3 LYS A 4 -0.915 -2.577 -7.136 1.00 45.33 H new ATOM 0 HE2 LYS A 4 -2.317 -4.487 -6.689 1.00 51.35 H new ATOM 0 HE3 LYS A 4 -0.749 -4.805 -5.974 1.00 51.35 H new ATOM 0 HZ1 LYS A 4 -2.580 -5.384 -4.490 1.00 14.12 H new ATOM 0 HZ2 LYS A 4 -1.607 -4.166 -3.816 1.00 14.12 H new ATOM 0 HZ3 LYS A 4 -3.115 -3.773 -4.490 1.00 14.12 H new ATOM 95 N TYR A 5 1.451 0.731 -8.174 1.00 34.33 N ATOM 96 CA TYR A 5 1.113 1.213 -9.508 1.00 30.42 C ATOM 97 C TYR A 5 1.802 0.374 -10.580 1.00 54.13 C ATOM 98 O TYR A 5 1.296 0.234 -11.693 1.00 54.12 O ATOM 99 CB TYR A 5 1.512 2.681 -9.658 1.00 43.54 C ATOM 100 CG TYR A 5 1.061 3.553 -8.508 1.00 22.31 C ATOM 101 CD1 TYR A 5 -0.252 3.515 -8.055 1.00 25.53 C ATOM 102 CD2 TYR A 5 1.949 4.413 -7.873 1.00 55.54 C ATOM 103 CE1 TYR A 5 -0.668 4.309 -7.004 1.00 40.34 C ATOM 104 CE2 TYR A 5 1.541 5.211 -6.821 1.00 62.14 C ATOM 105 CZ TYR A 5 0.232 5.156 -6.391 1.00 30.41 C ATOM 106 OH TYR A 5 -0.179 5.948 -5.343 1.00 64.15 O ATOM 0 H TYR A 5 1.889 1.428 -7.572 1.00 34.33 H new ATOM 0 HA TYR A 5 0.035 1.122 -9.638 1.00 30.42 H new ATOM 0 HB2 TYR A 5 2.596 2.746 -9.749 1.00 43.54 H new ATOM 0 HB3 TYR A 5 1.091 3.070 -10.585 1.00 43.54 H new ATOM 0 HD1 TYR A 5 -0.959 2.853 -8.533 1.00 25.53 H new ATOM 0 HD2 TYR A 5 2.975 4.458 -8.207 1.00 55.54 H new ATOM 0 HE1 TYR A 5 -1.692 4.267 -6.664 1.00 40.34 H new ATOM 0 HE2 TYR A 5 2.244 5.874 -6.338 1.00 62.14 H new ATOM 0 HH TYR A 5 0.576 6.485 -5.023 1.00 64.15 H new ATOM 116 N GLU A 6 2.959 -0.182 -10.235 1.00 51.34 N ATOM 117 CA GLU A 6 3.718 -1.006 -11.168 1.00 74.44 C ATOM 118 C GLU A 6 3.354 -2.480 -11.012 1.00 20.14 C ATOM 119 O GLU A 6 3.920 -3.344 -11.682 1.00 21.55 O ATOM 120 CB GLU A 6 5.220 -0.814 -10.949 1.00 34.13 C ATOM 121 CG GLU A 6 5.603 0.607 -10.573 1.00 14.34 C ATOM 122 CD GLU A 6 6.889 1.060 -11.236 1.00 20.31 C ATOM 123 OE1 GLU A 6 7.687 0.187 -11.638 1.00 2.21 O ATOM 124 OE2 GLU A 6 7.098 2.285 -11.353 1.00 12.22 O ATOM 0 H GLU A 6 3.391 -0.077 -9.317 1.00 51.34 H new ATOM 0 HA GLU A 6 3.463 -0.692 -12.180 1.00 74.44 H new ATOM 0 HB2 GLU A 6 5.554 -1.491 -10.163 1.00 34.13 H new ATOM 0 HB3 GLU A 6 5.750 -1.096 -11.859 1.00 34.13 H new ATOM 0 HG2 GLU A 6 4.796 1.283 -10.855 1.00 14.34 H new ATOM 0 HG3 GLU A 6 5.713 0.675 -9.491 1.00 14.34 H new ATOM 131 N ILE A 7 2.407 -2.758 -10.122 1.00 71.32 N ATOM 132 CA ILE A 7 1.967 -4.126 -9.878 1.00 24.44 C ATOM 133 C ILE A 7 0.644 -4.413 -10.579 1.00 42.54 C ATOM 134 O ILE A 7 0.433 -5.503 -11.110 1.00 73.53 O ATOM 135 CB ILE A 7 1.808 -4.406 -8.371 1.00 53.45 C ATOM 136 CG1 ILE A 7 3.173 -4.666 -7.731 1.00 72.33 C ATOM 137 CG2 ILE A 7 0.877 -5.588 -8.148 1.00 22.22 C ATOM 138 CD1 ILE A 7 3.841 -5.930 -8.226 1.00 73.01 C ATOM 0 H ILE A 7 1.930 -2.054 -9.558 1.00 71.32 H new ATOM 0 HA ILE A 7 2.738 -4.781 -10.282 1.00 24.44 H new ATOM 0 HB ILE A 7 1.368 -3.528 -7.897 1.00 53.45 H new ATOM 0 HG12 ILE A 7 3.827 -3.817 -7.931 1.00 72.33 H new ATOM 0 HG13 ILE A 7 3.052 -4.728 -6.649 1.00 72.33 H new ATOM 0 HG21 ILE A 7 0.774 -5.774 -7.079 1.00 22.22 H new ATOM 0 HG22 ILE A 7 -0.102 -5.366 -8.573 1.00 22.22 H new ATOM 0 HG23 ILE A 7 1.290 -6.473 -8.632 1.00 22.22 H new ATOM 0 HD11 ILE A 7 4.804 -6.051 -7.730 1.00 73.01 H new ATOM 0 HD12 ILE A 7 3.207 -6.788 -8.002 1.00 73.01 H new ATOM 0 HD13 ILE A 7 3.994 -5.863 -9.303 1.00 73.01 H new ATOM 150 N THR A 8 -0.245 -3.424 -10.580 1.00 70.20 N ATOM 151 CA THR A 8 -1.548 -3.569 -11.217 1.00 41.40 C ATOM 152 C THR A 8 -1.413 -4.151 -12.619 1.00 43.34 C ATOM 153 O THR A 8 -2.306 -4.847 -13.103 1.00 51.54 O ATOM 154 CB THR A 8 -2.284 -2.218 -11.303 1.00 31.43 C ATOM 155 OG1 THR A 8 -1.685 -1.397 -12.311 1.00 53.03 O ATOM 156 CG2 THR A 8 -2.247 -1.496 -9.965 1.00 5.44 C ATOM 0 H THR A 8 -0.086 -2.514 -10.147 1.00 70.20 H new ATOM 0 HA THR A 8 -2.129 -4.253 -10.597 1.00 41.40 H new ATOM 0 HB THR A 8 -3.324 -2.412 -11.565 1.00 31.43 H new ATOM 0 HG1 THR A 8 -2.160 -0.541 -12.360 1.00 53.03 H new ATOM 0 HG21 THR A 8 -2.773 -0.545 -10.050 1.00 5.44 H new ATOM 0 HG22 THR A 8 -2.730 -2.111 -9.206 1.00 5.44 H new ATOM 0 HG23 THR A 8 -1.211 -1.314 -9.678 1.00 5.44 H new ATOM 164 N THR A 9 -0.289 -3.863 -13.269 1.00 51.41 N ATOM 165 CA THR A 9 -0.037 -4.357 -14.617 1.00 31.24 C ATOM 166 C THR A 9 -0.161 -5.875 -14.677 1.00 75.33 C ATOM 167 O THR A 9 -0.907 -6.414 -15.496 1.00 44.04 O ATOM 168 CB THR A 9 1.363 -3.948 -15.113 1.00 15.13 C ATOM 169 OG1 THR A 9 1.731 -4.739 -16.248 1.00 54.11 O ATOM 170 CG2 THR A 9 2.398 -4.119 -14.012 1.00 3.02 C ATOM 0 H THR A 9 0.461 -3.290 -12.883 1.00 51.41 H new ATOM 0 HA THR A 9 -0.789 -3.907 -15.265 1.00 31.24 H new ATOM 0 HB THR A 9 1.330 -2.897 -15.399 1.00 15.13 H new ATOM 0 HG1 THR A 9 2.621 -4.472 -16.558 1.00 54.11 H new ATOM 0 HG21 THR A 9 3.379 -3.824 -14.386 1.00 3.02 H new ATOM 0 HG22 THR A 9 2.131 -3.493 -13.161 1.00 3.02 H new ATOM 0 HG23 THR A 9 2.428 -5.163 -13.699 1.00 3.02 H new ATOM 178 N ILE A 10 0.572 -6.560 -13.806 1.00 13.42 N ATOM 179 CA ILE A 10 0.541 -8.016 -13.760 1.00 22.20 C ATOM 180 C ILE A 10 -0.532 -8.514 -12.798 1.00 13.40 C ATOM 181 O ILE A 10 -1.006 -9.645 -12.910 1.00 41.21 O ATOM 182 CB ILE A 10 1.904 -8.595 -13.335 1.00 13.33 C ATOM 183 CG1 ILE A 10 2.085 -8.471 -11.820 1.00 53.34 C ATOM 184 CG2 ILE A 10 3.032 -7.886 -14.068 1.00 44.23 C ATOM 185 CD1 ILE A 10 2.614 -7.123 -11.383 1.00 54.54 C ATOM 0 H ILE A 10 1.195 -6.130 -13.122 1.00 13.42 H new ATOM 0 HA ILE A 10 0.308 -8.358 -14.768 1.00 22.20 H new ATOM 0 HB ILE A 10 1.932 -9.652 -13.600 1.00 13.33 H new ATOM 0 HG12 ILE A 10 1.127 -8.652 -11.332 1.00 53.34 H new ATOM 0 HG13 ILE A 10 2.769 -9.248 -11.479 1.00 53.34 H new ATOM 0 HG21 ILE A 10 3.989 -8.306 -13.757 1.00 44.23 H new ATOM 0 HG22 ILE A 10 2.909 -8.020 -15.143 1.00 44.23 H new ATOM 0 HG23 ILE A 10 3.008 -6.822 -13.830 1.00 44.23 H new ATOM 0 HD11 ILE A 10 2.717 -7.107 -10.298 1.00 54.54 H new ATOM 0 HD12 ILE A 10 3.587 -6.947 -11.843 1.00 54.54 H new ATOM 0 HD13 ILE A 10 1.920 -6.342 -11.693 1.00 54.54 H new ATOM 197 N HIS A 11 -0.914 -7.660 -11.853 1.00 23.22 N ATOM 198 CA HIS A 11 -1.934 -8.012 -10.872 1.00 10.13 C ATOM 199 C HIS A 11 -3.217 -8.466 -11.561 1.00 60.42 C ATOM 200 O HIS A 11 -4.051 -9.140 -10.959 1.00 35.13 O ATOM 201 CB HIS A 11 -2.226 -6.821 -9.959 1.00 53.40 C ATOM 202 CG HIS A 11 -3.183 -7.136 -8.851 1.00 11.33 C ATOM 203 ND1 HIS A 11 -3.162 -8.325 -8.154 1.00 33.50 N ATOM 204 CD2 HIS A 11 -4.192 -6.407 -8.318 1.00 60.22 C ATOM 205 CE1 HIS A 11 -4.118 -8.316 -7.242 1.00 51.11 C ATOM 206 NE2 HIS A 11 -4.757 -7.163 -7.321 1.00 14.24 N ATOM 0 H HIS A 11 -0.533 -6.720 -11.746 1.00 23.22 H new ATOM 0 HA HIS A 11 -1.554 -8.837 -10.270 1.00 10.13 H new ATOM 0 HB2 HIS A 11 -1.290 -6.465 -9.529 1.00 53.40 H new ATOM 0 HB3 HIS A 11 -2.632 -6.006 -10.558 1.00 53.40 H new ATOM 0 HD2 HIS A 11 -4.496 -5.416 -8.621 1.00 60.22 H new ATOM 0 HE1 HIS A 11 -4.339 -9.115 -6.550 1.00 51.11 H new ATOM 0 HE2 HIS A 11 -5.543 -6.880 -6.736 1.00 14.24 H new ATOM 214 N ASN A 12 -3.367 -8.092 -12.828 1.00 0.04 N ATOM 215 CA ASN A 12 -4.549 -8.460 -13.599 1.00 20.14 C ATOM 216 C ASN A 12 -4.490 -9.926 -14.018 1.00 51.20 C ATOM 217 O ASN A 12 -5.507 -10.522 -14.375 1.00 31.33 O ATOM 218 CB ASN A 12 -4.675 -7.569 -14.836 1.00 4.43 C ATOM 219 CG ASN A 12 -5.593 -6.384 -14.604 1.00 20.20 C ATOM 220 OD1 ASN A 12 -6.764 -6.409 -14.984 1.00 1.14 O ATOM 221 ND2 ASN A 12 -5.064 -5.339 -13.978 1.00 71.21 N ATOM 0 H ASN A 12 -2.685 -7.535 -13.342 1.00 0.04 H new ATOM 0 HA ASN A 12 -5.424 -8.316 -12.966 1.00 20.14 H new ATOM 0 HB2 ASN A 12 -3.687 -7.209 -15.123 1.00 4.43 H new ATOM 0 HB3 ASN A 12 -5.053 -8.161 -15.670 1.00 4.43 H new ATOM 0 HD21 ASN A 12 -5.633 -4.513 -13.794 1.00 71.21 H new ATOM 0 HD22 ASN A 12 -4.088 -5.363 -13.681 1.00 71.21 H new ATOM 228 N LEU A 13 -3.293 -10.501 -13.972 1.00 55.23 N ATOM 229 CA LEU A 13 -3.101 -11.898 -14.347 1.00 0.52 C ATOM 230 C LEU A 13 -2.567 -12.708 -13.170 1.00 74.21 C ATOM 231 O LEU A 13 -2.682 -13.934 -13.144 1.00 51.22 O ATOM 232 CB LEU A 13 -2.137 -12.001 -15.530 1.00 55.54 C ATOM 233 CG LEU A 13 -0.648 -11.926 -15.192 1.00 72.00 C ATOM 234 CD1 LEU A 13 -0.042 -13.320 -15.140 1.00 51.24 C ATOM 235 CD2 LEU A 13 0.086 -11.060 -16.205 1.00 63.23 C ATOM 0 H LEU A 13 -2.441 -10.022 -13.679 1.00 55.23 H new ATOM 0 HA LEU A 13 -4.068 -12.307 -14.638 1.00 0.52 H new ATOM 0 HB2 LEU A 13 -2.325 -12.943 -16.045 1.00 55.54 H new ATOM 0 HB3 LEU A 13 -2.370 -11.201 -16.233 1.00 55.54 H new ATOM 0 HG LEU A 13 -0.541 -11.469 -14.208 1.00 72.00 H new ATOM 0 HD11 LEU A 13 1.018 -13.247 -14.898 1.00 51.24 H new ATOM 0 HD12 LEU A 13 -0.549 -13.909 -14.375 1.00 51.24 H new ATOM 0 HD13 LEU A 13 -0.161 -13.805 -16.109 1.00 51.24 H new ATOM 0 HD21 LEU A 13 1.145 -11.018 -15.949 1.00 63.23 H new ATOM 0 HD22 LEU A 13 -0.029 -11.488 -17.201 1.00 63.23 H new ATOM 0 HD23 LEU A 13 -0.331 -10.053 -16.192 1.00 63.23 H new ATOM 247 N PHE A 14 -1.986 -12.016 -12.196 1.00 43.34 N ATOM 248 CA PHE A 14 -1.435 -12.671 -11.016 1.00 15.04 C ATOM 249 C PHE A 14 -2.546 -13.075 -10.051 1.00 13.15 C ATOM 250 O PHE A 14 -2.353 -13.934 -9.190 1.00 75.11 O ATOM 251 CB PHE A 14 -0.442 -11.746 -10.309 1.00 71.13 C ATOM 252 CG PHE A 14 0.993 -12.142 -10.510 1.00 73.10 C ATOM 253 CD1 PHE A 14 1.580 -13.102 -9.701 1.00 52.04 C ATOM 254 CD2 PHE A 14 1.754 -11.555 -11.508 1.00 2.04 C ATOM 255 CE1 PHE A 14 2.900 -13.468 -9.884 1.00 2.54 C ATOM 256 CE2 PHE A 14 3.075 -11.917 -11.695 1.00 1.22 C ATOM 257 CZ PHE A 14 3.648 -12.875 -10.882 1.00 63.23 C ATOM 0 H PHE A 14 -1.885 -11.001 -12.201 1.00 43.34 H new ATOM 0 HA PHE A 14 -0.914 -13.571 -11.341 1.00 15.04 H new ATOM 0 HB2 PHE A 14 -0.584 -10.728 -10.672 1.00 71.13 H new ATOM 0 HB3 PHE A 14 -0.662 -11.737 -9.242 1.00 71.13 H new ATOM 0 HD1 PHE A 14 1.000 -13.569 -8.919 1.00 52.04 H new ATOM 0 HD2 PHE A 14 1.310 -10.806 -12.147 1.00 2.04 H new ATOM 0 HE1 PHE A 14 3.346 -14.217 -9.247 1.00 2.54 H new ATOM 0 HE2 PHE A 14 3.658 -11.451 -12.476 1.00 1.22 H new ATOM 0 HZ PHE A 14 4.680 -13.160 -11.026 1.00 63.23 H new ATOM 267 N ARG A 15 -3.709 -12.449 -10.200 1.00 42.53 N ATOM 268 CA ARG A 15 -4.850 -12.741 -9.342 1.00 12.44 C ATOM 269 C ARG A 15 -5.227 -14.217 -9.421 1.00 62.25 C ATOM 270 O ARG A 15 -5.849 -14.761 -8.509 1.00 11.22 O ATOM 271 CB ARG A 15 -6.048 -11.876 -9.738 1.00 11.42 C ATOM 272 CG ARG A 15 -6.585 -12.178 -11.127 1.00 71.41 C ATOM 273 CD ARG A 15 -7.149 -10.932 -11.790 1.00 42.44 C ATOM 274 NE ARG A 15 -8.491 -10.615 -11.309 1.00 41.14 N ATOM 275 CZ ARG A 15 -9.248 -9.652 -11.823 1.00 45.43 C ATOM 276 NH1 ARG A 15 -8.796 -8.915 -12.829 1.00 72.01 N ATOM 277 NH2 ARG A 15 -10.459 -9.424 -11.331 1.00 44.23 N ATOM 0 H ARG A 15 -3.885 -11.736 -10.908 1.00 42.53 H new ATOM 0 HA ARG A 15 -4.568 -12.511 -8.315 1.00 12.44 H new ATOM 0 HB2 ARG A 15 -6.846 -12.021 -9.010 1.00 11.42 H new ATOM 0 HB3 ARG A 15 -5.759 -10.826 -9.690 1.00 11.42 H new ATOM 0 HG2 ARG A 15 -5.787 -12.591 -11.745 1.00 71.41 H new ATOM 0 HG3 ARG A 15 -7.362 -12.939 -11.060 1.00 71.41 H new ATOM 0 HD2 ARG A 15 -6.487 -10.088 -11.598 1.00 42.44 H new ATOM 0 HD3 ARG A 15 -7.176 -11.077 -12.870 1.00 42.44 H new ATOM 0 HE ARG A 15 -8.868 -11.163 -10.536 1.00 41.14 H new ATOM 0 HH11 ARG A 15 -7.865 -9.087 -13.209 1.00 72.01 H new ATOM 0 HH12 ARG A 15 -9.379 -8.176 -13.222 1.00 72.01 H new ATOM 0 HH21 ARG A 15 -10.810 -9.988 -10.557 1.00 44.23 H new ATOM 0 HH22 ARG A 15 -11.039 -8.684 -11.727 1.00 44.23 H new ATOM 291 N LYS A 16 -4.846 -14.861 -10.520 1.00 1.04 N ATOM 292 CA LYS A 16 -5.142 -16.275 -10.720 1.00 10.50 C ATOM 293 C LYS A 16 -4.215 -17.149 -9.882 1.00 2.22 C ATOM 294 O LYS A 16 -4.492 -18.328 -9.657 1.00 2.22 O ATOM 295 CB LYS A 16 -5.006 -16.640 -12.200 1.00 20.53 C ATOM 296 CG LYS A 16 -3.566 -16.744 -12.671 1.00 23.44 C ATOM 297 CD LYS A 16 -3.453 -16.533 -14.171 1.00 1.30 C ATOM 298 CE LYS A 16 -3.598 -17.842 -14.931 1.00 61.11 C ATOM 299 NZ LYS A 16 -3.745 -17.620 -16.396 1.00 53.42 N ATOM 0 H LYS A 16 -4.332 -14.426 -11.286 1.00 1.04 H new ATOM 0 HA LYS A 16 -6.168 -16.455 -10.400 1.00 10.50 H new ATOM 0 HB2 LYS A 16 -5.507 -17.591 -12.378 1.00 20.53 H new ATOM 0 HB3 LYS A 16 -5.522 -15.890 -12.799 1.00 20.53 H new ATOM 0 HG2 LYS A 16 -2.958 -16.003 -12.152 1.00 23.44 H new ATOM 0 HG3 LYS A 16 -3.167 -17.724 -12.409 1.00 23.44 H new ATOM 0 HD2 LYS A 16 -4.221 -15.833 -14.500 1.00 1.30 H new ATOM 0 HD3 LYS A 16 -2.489 -16.081 -14.404 1.00 1.30 H new ATOM 0 HE2 LYS A 16 -2.726 -18.469 -14.744 1.00 61.11 H new ATOM 0 HE3 LYS A 16 -4.466 -18.385 -14.557 1.00 61.11 H new ATOM 0 HZ1 LYS A 16 -3.841 -18.536 -16.878 1.00 53.42 H new ATOM 0 HZ2 LYS A 16 -4.591 -17.043 -16.577 1.00 53.42 H new ATOM 0 HZ3 LYS A 16 -2.905 -17.125 -16.758 1.00 53.42 H new ATOM 313 N LEU A 17 -3.115 -16.564 -9.421 1.00 65.20 N ATOM 314 CA LEU A 17 -2.147 -17.290 -8.606 1.00 3.13 C ATOM 315 C LEU A 17 -2.600 -17.355 -7.151 1.00 11.43 C ATOM 316 O LEU A 17 -2.291 -18.307 -6.434 1.00 74.30 O ATOM 317 CB LEU A 17 -0.773 -16.623 -8.695 1.00 11.44 C ATOM 318 CG LEU A 17 0.379 -17.366 -8.019 1.00 65.52 C ATOM 319 CD1 LEU A 17 0.641 -18.692 -8.717 1.00 62.02 C ATOM 320 CD2 LEU A 17 1.636 -16.508 -8.011 1.00 62.44 C ATOM 0 H LEU A 17 -2.871 -15.589 -9.598 1.00 65.20 H new ATOM 0 HA LEU A 17 -2.076 -18.307 -8.991 1.00 3.13 H new ATOM 0 HB2 LEU A 17 -0.524 -16.489 -9.748 1.00 11.44 H new ATOM 0 HB3 LEU A 17 -0.845 -15.628 -8.255 1.00 11.44 H new ATOM 0 HG LEU A 17 0.097 -17.571 -6.986 1.00 65.52 H new ATOM 0 HD11 LEU A 17 1.464 -19.207 -8.222 1.00 62.02 H new ATOM 0 HD12 LEU A 17 -0.255 -19.311 -8.670 1.00 62.02 H new ATOM 0 HD13 LEU A 17 0.902 -18.509 -9.759 1.00 62.02 H new ATOM 0 HD21 LEU A 17 2.446 -17.053 -7.526 1.00 62.44 H new ATOM 0 HD22 LEU A 17 1.921 -16.271 -9.036 1.00 62.44 H new ATOM 0 HD23 LEU A 17 1.443 -15.584 -7.465 1.00 62.44 H new ATOM 332 N THR A 18 -3.337 -16.335 -6.720 1.00 21.21 N ATOM 333 CA THR A 18 -3.834 -16.276 -5.351 1.00 71.32 C ATOM 334 C THR A 18 -4.531 -17.575 -4.963 1.00 23.41 C ATOM 335 O THR A 18 -4.482 -17.996 -3.807 1.00 24.43 O ATOM 336 CB THR A 18 -4.815 -15.104 -5.160 1.00 20.12 C ATOM 337 OG1 THR A 18 -5.976 -15.298 -5.975 1.00 63.45 O ATOM 338 CG2 THR A 18 -4.154 -13.781 -5.517 1.00 23.42 C ATOM 0 H THR A 18 -3.603 -15.539 -7.300 1.00 21.21 H new ATOM 0 HA THR A 18 -2.968 -16.125 -4.706 1.00 71.32 H new ATOM 0 HB THR A 18 -5.109 -15.074 -4.111 1.00 20.12 H new ATOM 0 HG1 THR A 18 -5.770 -15.052 -6.901 1.00 63.45 H new ATOM 0 HG21 THR A 18 -4.866 -12.968 -5.374 1.00 23.42 H new ATOM 0 HG22 THR A 18 -3.288 -13.622 -4.874 1.00 23.42 H new ATOM 0 HG23 THR A 18 -3.833 -13.804 -6.559 1.00 23.42 H new ATOM 346 N HIS A 19 -5.179 -18.208 -5.936 1.00 40.20 N ATOM 347 CA HIS A 19 -5.885 -19.461 -5.695 1.00 70.25 C ATOM 348 C HIS A 19 -4.989 -20.459 -4.968 1.00 2.44 C ATOM 349 O HIS A 19 -5.469 -21.300 -4.208 1.00 11.44 O ATOM 350 CB HIS A 19 -6.367 -20.061 -7.017 1.00 15.14 C ATOM 351 CG HIS A 19 -7.843 -19.921 -7.235 1.00 4.52 C ATOM 352 ND1 HIS A 19 -8.474 -18.700 -7.346 1.00 11.20 N ATOM 353 CD2 HIS A 19 -8.811 -20.857 -7.364 1.00 54.13 C ATOM 354 CE1 HIS A 19 -9.768 -18.891 -7.533 1.00 22.34 C ATOM 355 NE2 HIS A 19 -9.999 -20.192 -7.548 1.00 44.31 N ATOM 0 H HIS A 19 -5.230 -17.874 -6.898 1.00 40.20 H new ATOM 0 HA HIS A 19 -6.748 -19.247 -5.064 1.00 70.25 H new ATOM 0 HB2 HIS A 19 -5.839 -19.579 -7.840 1.00 15.14 H new ATOM 0 HB3 HIS A 19 -6.102 -21.118 -7.045 1.00 15.14 H new ATOM 0 HD2 HIS A 19 -8.675 -21.928 -7.329 1.00 54.13 H new ATOM 0 HE1 HIS A 19 -10.510 -18.116 -7.653 1.00 22.34 H new ATOM 0 HE2 HIS A 19 -10.911 -20.631 -7.675 1.00 44.31 H new ATOM 363 N ARG A 20 -3.685 -20.359 -5.206 1.00 72.12 N ATOM 364 CA ARG A 20 -2.722 -21.254 -4.575 1.00 15.30 C ATOM 365 C ARG A 20 -1.771 -20.477 -3.669 1.00 73.13 C ATOM 366 O ARG A 20 -1.194 -21.034 -2.734 1.00 43.35 O ATOM 367 CB ARG A 20 -1.926 -22.012 -5.638 1.00 60.41 C ATOM 368 CG ARG A 20 -0.777 -21.210 -6.226 1.00 42.02 C ATOM 369 CD ARG A 20 0.527 -21.484 -5.493 1.00 13.14 C ATOM 370 NE ARG A 20 1.624 -21.769 -6.414 1.00 34.34 N ATOM 371 CZ ARG A 20 2.747 -22.378 -6.052 1.00 23.41 C ATOM 372 NH1 ARG A 20 2.921 -22.765 -4.796 1.00 1.44 N ATOM 373 NH2 ARG A 20 3.700 -22.603 -6.948 1.00 53.11 N ATOM 0 H ARG A 20 -3.271 -19.667 -5.831 1.00 72.12 H new ATOM 0 HA ARG A 20 -3.274 -21.970 -3.965 1.00 15.30 H new ATOM 0 HB2 ARG A 20 -1.531 -22.928 -5.199 1.00 60.41 H new ATOM 0 HB3 ARG A 20 -2.600 -22.308 -6.442 1.00 60.41 H new ATOM 0 HG2 ARG A 20 -0.661 -21.458 -7.281 1.00 42.02 H new ATOM 0 HG3 ARG A 20 -1.009 -20.146 -6.172 1.00 42.02 H new ATOM 0 HD2 ARG A 20 0.785 -20.622 -4.878 1.00 13.14 H new ATOM 0 HD3 ARG A 20 0.392 -22.329 -4.817 1.00 13.14 H new ATOM 0 HE ARG A 20 1.522 -21.485 -7.388 1.00 34.34 H new ATOM 0 HH11 ARG A 20 2.191 -22.595 -4.104 1.00 1.44 H new ATOM 0 HH12 ARG A 20 3.785 -23.233 -4.521 1.00 1.44 H new ATOM 0 HH21 ARG A 20 3.570 -22.308 -7.916 1.00 53.11 H new ATOM 0 HH22 ARG A 20 4.562 -23.071 -6.669 1.00 53.11 H new ATOM 387 N LEU A 21 -1.613 -19.189 -3.953 1.00 25.03 N ATOM 388 CA LEU A 21 -0.731 -18.335 -3.164 1.00 61.13 C ATOM 389 C LEU A 21 -1.131 -18.350 -1.692 1.00 71.55 C ATOM 390 O LEU A 21 -0.419 -18.897 -0.850 1.00 44.02 O ATOM 391 CB LEU A 21 -0.764 -16.902 -3.699 1.00 34.23 C ATOM 392 CG LEU A 21 0.583 -16.185 -3.781 1.00 45.14 C ATOM 393 CD1 LEU A 21 0.656 -15.327 -5.035 1.00 72.42 C ATOM 394 CD2 LEU A 21 0.813 -15.337 -2.539 1.00 4.20 C ATOM 0 H LEU A 21 -2.083 -18.713 -4.723 1.00 25.03 H new ATOM 0 HA LEU A 21 0.283 -18.725 -3.249 1.00 61.13 H new ATOM 0 HB2 LEU A 21 -1.206 -16.918 -4.695 1.00 34.23 H new ATOM 0 HB3 LEU A 21 -1.428 -16.314 -3.065 1.00 34.23 H new ATOM 0 HG LEU A 21 1.370 -16.937 -3.834 1.00 45.14 H new ATOM 0 HD11 LEU A 21 1.622 -14.824 -5.076 1.00 72.42 H new ATOM 0 HD12 LEU A 21 0.538 -15.959 -5.915 1.00 72.42 H new ATOM 0 HD13 LEU A 21 -0.140 -14.582 -5.013 1.00 72.42 H new ATOM 0 HD21 LEU A 21 1.777 -14.834 -2.615 1.00 4.20 H new ATOM 0 HD22 LEU A 21 0.021 -14.593 -2.455 1.00 4.20 H new ATOM 0 HD23 LEU A 21 0.806 -15.976 -1.656 1.00 4.20 H new ATOM 406 N PHE A 22 -2.277 -17.749 -1.390 1.00 2.11 N ATOM 407 CA PHE A 22 -2.773 -17.694 -0.020 1.00 31.42 C ATOM 408 C PHE A 22 -4.137 -18.369 0.092 1.00 54.53 C ATOM 409 O PHE A 22 -4.478 -18.936 1.130 1.00 71.44 O ATOM 410 CB PHE A 22 -2.869 -16.242 0.453 1.00 20.40 C ATOM 411 CG PHE A 22 -4.094 -15.529 -0.045 1.00 24.40 C ATOM 412 CD1 PHE A 22 -5.272 -15.557 0.684 1.00 43.12 C ATOM 413 CD2 PHE A 22 -4.066 -14.831 -1.241 1.00 75.34 C ATOM 414 CE1 PHE A 22 -6.400 -14.902 0.227 1.00 31.43 C ATOM 415 CE2 PHE A 22 -5.192 -14.174 -1.703 1.00 22.42 C ATOM 416 CZ PHE A 22 -6.360 -14.209 -0.967 1.00 22.33 C ATOM 0 H PHE A 22 -2.879 -17.293 -2.075 1.00 2.11 H new ATOM 0 HA PHE A 22 -2.069 -18.230 0.616 1.00 31.42 H new ATOM 0 HB2 PHE A 22 -2.865 -16.222 1.543 1.00 20.40 H new ATOM 0 HB3 PHE A 22 -1.983 -15.701 0.121 1.00 20.40 H new ATOM 0 HD1 PHE A 22 -5.309 -16.096 1.619 1.00 43.12 H new ATOM 0 HD2 PHE A 22 -3.155 -14.799 -1.819 1.00 75.34 H new ATOM 0 HE1 PHE A 22 -7.313 -14.932 0.804 1.00 31.43 H new ATOM 0 HE2 PHE A 22 -5.158 -13.634 -2.638 1.00 22.42 H new ATOM 0 HZ PHE A 22 -7.240 -13.696 -1.324 1.00 22.33 H new ATOM 426 N ARG A 23 -4.914 -18.301 -0.985 1.00 0.33 N ATOM 427 CA ARG A 23 -6.242 -18.902 -1.008 1.00 23.40 C ATOM 428 C ARG A 23 -6.168 -20.395 -0.699 1.00 2.21 C ATOM 429 O ARG A 23 -7.128 -20.984 -0.202 1.00 23.10 O ATOM 430 CB ARG A 23 -6.900 -18.685 -2.372 1.00 25.11 C ATOM 431 CG ARG A 23 -8.335 -19.181 -2.442 1.00 3.52 C ATOM 432 CD ARG A 23 -9.245 -18.382 -1.522 1.00 31.12 C ATOM 433 NE ARG A 23 -10.363 -17.781 -2.245 1.00 21.44 N ATOM 434 CZ ARG A 23 -11.269 -16.995 -1.674 1.00 50.05 C ATOM 435 NH1 ARG A 23 -11.189 -16.715 -0.381 1.00 32.51 N ATOM 436 NH2 ARG A 23 -12.257 -16.486 -2.399 1.00 14.11 N ATOM 0 H ARG A 23 -4.646 -17.836 -1.852 1.00 0.33 H new ATOM 0 HA ARG A 23 -6.846 -18.418 -0.240 1.00 23.40 H new ATOM 0 HB2 ARG A 23 -6.880 -17.622 -2.610 1.00 25.11 H new ATOM 0 HB3 ARG A 23 -6.311 -19.194 -3.135 1.00 25.11 H new ATOM 0 HG2 ARG A 23 -8.697 -19.108 -3.467 1.00 3.52 H new ATOM 0 HG3 ARG A 23 -8.371 -20.235 -2.166 1.00 3.52 H new ATOM 0 HD2 ARG A 23 -9.629 -19.033 -0.737 1.00 31.12 H new ATOM 0 HD3 ARG A 23 -8.667 -17.599 -1.032 1.00 31.12 H new ATOM 0 HE ARG A 23 -10.453 -17.975 -3.242 1.00 21.44 H new ATOM 0 HH11 ARG A 23 -10.430 -17.103 0.179 1.00 32.51 H new ATOM 0 HH12 ARG A 23 -11.886 -16.111 0.054 1.00 32.51 H new ATOM 0 HH21 ARG A 23 -12.321 -16.698 -3.395 1.00 14.11 H new ATOM 0 HH22 ARG A 23 -12.953 -15.882 -1.961 1.00 14.11 H new ATOM 450 N ARG A 24 -5.023 -21.000 -0.997 1.00 44.41 N ATOM 451 CA ARG A 24 -4.824 -22.423 -0.753 1.00 31.11 C ATOM 452 C ARG A 24 -5.175 -22.782 0.688 1.00 4.53 C ATOM 453 O ARG A 24 -6.030 -23.632 0.936 1.00 2.44 O ATOM 454 CB ARG A 24 -3.376 -22.816 -1.050 1.00 22.14 C ATOM 455 CG ARG A 24 -2.366 -22.175 -0.112 1.00 13.05 C ATOM 456 CD ARG A 24 -2.089 -23.057 1.096 1.00 54.11 C ATOM 457 NE ARG A 24 -0.831 -22.709 1.751 1.00 72.12 N ATOM 458 CZ ARG A 24 -0.664 -21.618 2.490 1.00 55.01 C ATOM 459 NH1 ARG A 24 -1.671 -20.773 2.667 1.00 20.34 N ATOM 460 NH2 ARG A 24 0.511 -21.370 3.054 1.00 71.24 N ATOM 0 H ARG A 24 -4.219 -20.526 -1.408 1.00 44.41 H new ATOM 0 HA ARG A 24 -5.487 -22.976 -1.419 1.00 31.11 H new ATOM 0 HB2 ARG A 24 -3.282 -23.900 -0.985 1.00 22.14 H new ATOM 0 HB3 ARG A 24 -3.135 -22.536 -2.076 1.00 22.14 H new ATOM 0 HG2 ARG A 24 -1.436 -21.989 -0.649 1.00 13.05 H new ATOM 0 HG3 ARG A 24 -2.740 -21.207 0.221 1.00 13.05 H new ATOM 0 HD2 ARG A 24 -2.908 -22.962 1.809 1.00 54.11 H new ATOM 0 HD3 ARG A 24 -2.058 -24.101 0.783 1.00 54.11 H new ATOM 0 HE ARG A 24 -0.037 -23.338 1.635 1.00 72.12 H new ATOM 0 HH11 ARG A 24 -2.576 -20.960 2.235 1.00 20.34 H new ATOM 0 HH12 ARG A 24 -1.540 -19.936 3.235 1.00 20.34 H new ATOM 0 HH21 ARG A 24 1.288 -22.018 2.920 1.00 71.24 H new ATOM 0 HH22 ARG A 24 0.638 -20.532 3.621 1.00 71.24 H new TER 474 ARG A 24