USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) 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= -0.284 K(o=-0.28,f=-1.2) USER MOD Single : A 12 ASN : amide:sc= 0.124 X(o=0.12,f=-0.035) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -28:sc= 1.19 USER MOD Single : A 19 HIS : no HD1:sc= -0.0277 X(o=-0.028,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.372 -0.240 0.041 1.00 71.44 N ATOM 2 CA TRP A 1 2.076 -0.158 -1.234 1.00 4.01 C ATOM 3 C TRP A 1 1.555 1.005 -2.070 1.00 12.50 C ATOM 4 O TRP A 1 0.435 0.962 -2.579 1.00 40.35 O ATOM 5 CB TRP A 1 1.925 -1.468 -2.009 1.00 51.44 C ATOM 6 CG TRP A 1 3.193 -1.916 -2.671 1.00 33.42 C ATOM 7 CD1 TRP A 1 3.361 -2.237 -3.988 1.00 3.53 C ATOM 8 CD2 TRP A 1 4.468 -2.096 -2.046 1.00 21.54 C ATOM 9 NE1 TRP A 1 4.665 -2.605 -4.219 1.00 13.22 N ATOM 10 CE2 TRP A 1 5.364 -2.526 -3.044 1.00 23.42 C ATOM 11 CE3 TRP A 1 4.941 -1.934 -0.741 1.00 31.43 C ATOM 12 CZ2 TRP A 1 6.703 -2.797 -2.775 1.00 45.41 C ATOM 13 CZ3 TRP A 1 6.270 -2.203 -0.476 1.00 21.34 C ATOM 14 CH2 TRP A 1 7.139 -2.630 -1.489 1.00 2.43 C ATOM 0 H1 TRP A 1 1.744 -1.039 0.592 1.00 71.44 H new ATOM 0 H2 TRP A 1 1.513 0.643 0.573 1.00 71.44 H new ATOM 0 H3 TRP A 1 0.356 -0.382 -0.132 1.00 71.44 H new ATOM 0 HA TRP A 1 3.132 0.013 -1.027 1.00 4.01 H new ATOM 0 HB2 TRP A 1 1.584 -2.248 -1.328 1.00 51.44 H new ATOM 0 HB3 TRP A 1 1.151 -1.346 -2.767 1.00 51.44 H new ATOM 0 HD1 TRP A 1 2.584 -2.206 -4.737 1.00 3.53 H new ATOM 0 HE1 TRP A 1 5.050 -2.891 -5.119 1.00 13.22 H new ATOM 0 HE3 TRP A 1 4.279 -1.604 0.046 1.00 31.43 H new ATOM 0 HZ2 TRP A 1 7.374 -3.127 -3.554 1.00 45.41 H new ATOM 0 HZ3 TRP A 1 6.646 -2.082 0.529 1.00 21.34 H new ATOM 0 HH2 TRP A 1 8.173 -2.831 -1.250 1.00 2.43 H new ATOM 25 N TRP A 2 2.372 2.043 -2.207 1.00 24.10 N ATOM 26 CA TRP A 2 1.992 3.218 -2.982 1.00 41.33 C ATOM 27 C TRP A 2 2.439 3.081 -4.434 1.00 2.25 C ATOM 28 O TRP A 2 1.864 3.698 -5.330 1.00 43.13 O ATOM 29 CB TRP A 2 2.599 4.480 -2.366 1.00 21.43 C ATOM 30 CG TRP A 2 3.475 5.242 -3.313 1.00 61.35 C ATOM 31 CD1 TRP A 2 3.134 6.351 -4.033 1.00 13.42 C ATOM 32 CD2 TRP A 2 4.837 4.949 -3.646 1.00 35.22 C ATOM 33 NE1 TRP A 2 4.201 6.766 -4.792 1.00 61.13 N ATOM 34 CE2 TRP A 2 5.258 5.923 -4.572 1.00 60.22 C ATOM 35 CE3 TRP A 2 5.741 3.960 -3.250 1.00 2.23 C ATOM 36 CZ2 TRP A 2 6.543 5.934 -5.107 1.00 63.23 C ATOM 37 CZ3 TRP A 2 7.016 3.972 -3.782 1.00 4.31 C ATOM 38 CH2 TRP A 2 7.408 4.954 -4.702 1.00 23.11 C ATOM 0 H TRP A 2 3.302 2.095 -1.791 1.00 24.10 H new ATOM 0 HA TRP A 2 0.905 3.299 -2.962 1.00 41.33 H new ATOM 0 HB2 TRP A 2 1.795 5.131 -2.023 1.00 21.43 H new ATOM 0 HB3 TRP A 2 3.181 4.203 -1.487 1.00 21.43 H new ATOM 0 HD1 TRP A 2 2.167 6.831 -4.009 1.00 13.42 H new ATOM 0 HE1 TRP A 2 4.206 7.571 -5.418 1.00 61.13 H new ATOM 0 HE3 TRP A 2 5.448 3.200 -2.541 1.00 2.23 H new ATOM 0 HZ2 TRP A 2 6.847 6.689 -5.817 1.00 63.23 H new ATOM 0 HZ3 TRP A 2 7.723 3.212 -3.484 1.00 4.31 H new ATOM 0 HH2 TRP A 2 8.412 4.937 -5.099 1.00 23.11 H new ATOM 49 N TRP A 3 3.467 2.270 -4.657 1.00 75.22 N ATOM 50 CA TRP A 3 3.990 2.052 -6.001 1.00 51.31 C ATOM 51 C TRP A 3 3.239 0.926 -6.702 1.00 55.13 C ATOM 52 O TRP A 3 3.741 0.329 -7.654 1.00 65.03 O ATOM 53 CB TRP A 3 5.483 1.727 -5.942 1.00 63.44 C ATOM 54 CG TRP A 3 6.291 2.453 -6.975 1.00 74.25 C ATOM 55 CD1 TRP A 3 6.133 3.749 -7.377 1.00 22.24 C ATOM 56 CD2 TRP A 3 7.380 1.924 -7.740 1.00 33.34 C ATOM 57 NE1 TRP A 3 7.059 4.057 -8.344 1.00 51.21 N ATOM 58 CE2 TRP A 3 7.836 2.955 -8.584 1.00 30.11 C ATOM 59 CE3 TRP A 3 8.015 0.680 -7.791 1.00 42.33 C ATOM 60 CZ2 TRP A 3 8.897 2.778 -9.468 1.00 75.24 C ATOM 61 CZ3 TRP A 3 9.067 0.506 -8.670 1.00 5.01 C ATOM 62 CH2 TRP A 3 9.500 1.550 -9.498 1.00 42.12 C ATOM 0 H TRP A 3 3.955 1.753 -3.925 1.00 75.22 H new ATOM 0 HA TRP A 3 3.847 2.969 -6.573 1.00 51.31 H new ATOM 0 HB2 TRP A 3 5.863 1.978 -4.952 1.00 63.44 H new ATOM 0 HB3 TRP A 3 5.619 0.654 -6.073 1.00 63.44 H new ATOM 0 HD1 TRP A 3 5.390 4.431 -6.991 1.00 22.24 H new ATOM 0 HE1 TRP A 3 7.153 4.960 -8.808 1.00 51.21 H new ATOM 0 HE3 TRP A 3 7.690 -0.130 -7.155 1.00 42.33 H new ATOM 0 HZ2 TRP A 3 9.232 3.581 -10.107 1.00 75.24 H new ATOM 0 HZ3 TRP A 3 9.564 -0.452 -8.720 1.00 5.01 H new ATOM 0 HH2 TRP A 3 10.326 1.382 -10.173 1.00 42.12 H new ATOM 73 N LYS A 4 2.031 0.640 -6.226 1.00 44.15 N ATOM 74 CA LYS A 4 1.209 -0.414 -6.809 1.00 0.15 C ATOM 75 C LYS A 4 0.973 -0.162 -8.294 1.00 52.32 C ATOM 76 O LYS A 4 0.633 -1.078 -9.043 1.00 21.31 O ATOM 77 CB LYS A 4 -0.132 -0.506 -6.076 1.00 42.15 C ATOM 78 CG LYS A 4 -0.757 -1.889 -6.124 1.00 21.31 C ATOM 79 CD LYS A 4 -2.073 -1.933 -5.366 1.00 54.43 C ATOM 80 CE LYS A 4 -2.030 -2.944 -4.232 1.00 34.55 C ATOM 81 NZ LYS A 4 -3.396 -3.355 -3.802 1.00 50.22 N ATOM 0 H LYS A 4 1.600 1.124 -5.438 1.00 44.15 H new ATOM 0 HA LYS A 4 1.742 -1.359 -6.700 1.00 0.15 H new ATOM 0 HB2 LYS A 4 0.012 -0.217 -5.035 1.00 42.15 H new ATOM 0 HB3 LYS A 4 -0.826 0.212 -6.513 1.00 42.15 H new ATOM 0 HG2 LYS A 4 -0.924 -2.178 -7.162 1.00 21.31 H new ATOM 0 HG3 LYS A 4 -0.066 -2.616 -5.698 1.00 21.31 H new ATOM 0 HD2 LYS A 4 -2.296 -0.944 -4.965 1.00 54.43 H new ATOM 0 HD3 LYS A 4 -2.881 -2.188 -6.052 1.00 54.43 H new ATOM 0 HE2 LYS A 4 -1.470 -3.823 -4.550 1.00 34.55 H new ATOM 0 HE3 LYS A 4 -1.496 -2.516 -3.384 1.00 34.55 H new ATOM 0 HZ1 LYS A 4 -3.323 -4.045 -3.027 1.00 50.22 H new ATOM 0 HZ2 LYS A 4 -3.923 -2.520 -3.474 1.00 50.22 H new ATOM 0 HZ3 LYS A 4 -3.897 -3.787 -4.604 1.00 50.22 H new ATOM 95 N TYR A 5 1.156 1.085 -8.714 1.00 71.03 N ATOM 96 CA TYR A 5 0.962 1.457 -10.111 1.00 13.34 C ATOM 97 C TYR A 5 1.866 0.636 -11.024 1.00 71.34 C ATOM 98 O TYR A 5 1.548 0.413 -12.192 1.00 61.10 O ATOM 99 CB TYR A 5 1.240 2.949 -10.306 1.00 61.41 C ATOM 100 CG TYR A 5 0.553 3.831 -9.289 1.00 11.32 C ATOM 101 CD1 TYR A 5 -0.798 3.675 -9.004 1.00 1.40 C ATOM 102 CD2 TYR A 5 1.255 4.821 -8.612 1.00 22.34 C ATOM 103 CE1 TYR A 5 -1.430 4.480 -8.076 1.00 2.11 C ATOM 104 CE2 TYR A 5 0.632 5.629 -7.681 1.00 11.23 C ATOM 105 CZ TYR A 5 -0.711 5.455 -7.417 1.00 3.32 C ATOM 106 OH TYR A 5 -1.336 6.258 -6.490 1.00 51.15 O ATOM 0 H TYR A 5 1.438 1.855 -8.108 1.00 71.03 H new ATOM 0 HA TYR A 5 -0.075 1.250 -10.375 1.00 13.34 H new ATOM 0 HB2 TYR A 5 2.315 3.119 -10.255 1.00 61.41 H new ATOM 0 HB3 TYR A 5 0.918 3.242 -11.305 1.00 61.41 H new ATOM 0 HD1 TYR A 5 -1.364 2.911 -9.517 1.00 1.40 H new ATOM 0 HD2 TYR A 5 2.306 4.961 -8.817 1.00 22.34 H new ATOM 0 HE1 TYR A 5 -2.481 4.346 -7.868 1.00 2.11 H new ATOM 0 HE2 TYR A 5 1.193 6.393 -7.163 1.00 11.23 H new ATOM 0 HH TYR A 5 -0.688 6.892 -6.117 1.00 51.15 H new ATOM 116 N GLU A 6 2.994 0.188 -10.482 1.00 62.34 N ATOM 117 CA GLU A 6 3.945 -0.609 -11.248 1.00 61.25 C ATOM 118 C GLU A 6 3.688 -2.101 -11.051 1.00 44.53 C ATOM 119 O GLU A 6 4.325 -2.940 -11.689 1.00 31.13 O ATOM 120 CB GLU A 6 5.379 -0.268 -10.836 1.00 73.54 C ATOM 121 CG GLU A 6 5.598 1.210 -10.561 1.00 32.43 C ATOM 122 CD GLU A 6 5.369 2.072 -11.787 1.00 32.12 C ATOM 123 OE1 GLU A 6 5.779 1.656 -12.890 1.00 75.24 O ATOM 124 OE2 GLU A 6 4.779 3.163 -11.642 1.00 3.41 O ATOM 0 H GLU A 6 3.271 0.363 -9.516 1.00 62.34 H new ATOM 0 HA GLU A 6 3.812 -0.371 -12.303 1.00 61.25 H new ATOM 0 HB2 GLU A 6 5.637 -0.837 -9.943 1.00 73.54 H new ATOM 0 HB3 GLU A 6 6.060 -0.587 -11.625 1.00 73.54 H new ATOM 0 HG2 GLU A 6 4.926 1.531 -9.765 1.00 32.43 H new ATOM 0 HG3 GLU A 6 6.615 1.362 -10.200 1.00 32.43 H new ATOM 131 N ILE A 7 2.753 -2.421 -10.164 1.00 74.53 N ATOM 132 CA ILE A 7 2.411 -3.810 -9.883 1.00 63.44 C ATOM 133 C ILE A 7 1.114 -4.209 -10.579 1.00 63.42 C ATOM 134 O ILE A 7 0.982 -5.328 -11.078 1.00 0.34 O ATOM 135 CB ILE A 7 2.267 -4.060 -8.370 1.00 52.35 C ATOM 136 CG1 ILE A 7 3.645 -4.171 -7.716 1.00 3.42 C ATOM 137 CG2 ILE A 7 1.451 -5.319 -8.117 1.00 1.43 C ATOM 138 CD1 ILE A 7 4.437 -5.376 -8.174 1.00 15.33 C ATOM 0 H ILE A 7 2.219 -1.738 -9.627 1.00 74.53 H new ATOM 0 HA ILE A 7 3.229 -4.420 -10.267 1.00 63.44 H new ATOM 0 HB ILE A 7 1.742 -3.215 -7.925 1.00 52.35 H new ATOM 0 HG12 ILE A 7 4.215 -3.268 -7.934 1.00 3.42 H new ATOM 0 HG13 ILE A 7 3.522 -4.217 -6.634 1.00 3.42 H new ATOM 0 HG21 ILE A 7 1.358 -5.483 -7.043 1.00 1.43 H new ATOM 0 HG22 ILE A 7 0.459 -5.204 -8.554 1.00 1.43 H new ATOM 0 HG23 ILE A 7 1.951 -6.174 -8.572 1.00 1.43 H new ATOM 0 HD11 ILE A 7 5.403 -5.390 -7.669 1.00 15.33 H new ATOM 0 HD12 ILE A 7 3.888 -6.286 -7.932 1.00 15.33 H new ATOM 0 HD13 ILE A 7 4.592 -5.322 -9.252 1.00 15.33 H new ATOM 150 N THR A 8 0.158 -3.286 -10.611 1.00 61.23 N ATOM 151 CA THR A 8 -1.129 -3.541 -11.246 1.00 43.55 C ATOM 152 C THR A 8 -0.947 -4.137 -12.638 1.00 1.15 C ATOM 153 O THR A 8 -1.815 -4.854 -13.136 1.00 13.10 O ATOM 154 CB THR A 8 -1.965 -2.252 -11.358 1.00 44.52 C ATOM 155 OG1 THR A 8 -3.290 -2.564 -11.801 1.00 41.12 O ATOM 156 CG2 THR A 8 -1.319 -1.270 -12.325 1.00 73.31 C ATOM 0 H THR A 8 0.251 -2.355 -10.205 1.00 61.23 H new ATOM 0 HA THR A 8 -1.657 -4.255 -10.614 1.00 43.55 H new ATOM 0 HB THR A 8 -2.012 -1.789 -10.372 1.00 44.52 H new ATOM 0 HG1 THR A 8 -3.815 -1.739 -11.868 1.00 41.12 H new ATOM 0 HG21 THR A 8 -1.927 -0.368 -12.388 1.00 73.31 H new ATOM 0 HG22 THR A 8 -0.322 -1.011 -11.969 1.00 73.31 H new ATOM 0 HG23 THR A 8 -1.245 -1.727 -13.312 1.00 73.31 H new ATOM 164 N THR A 9 0.188 -3.837 -13.261 1.00 63.13 N ATOM 165 CA THR A 9 0.484 -4.343 -14.596 1.00 31.34 C ATOM 166 C THR A 9 0.423 -5.866 -14.632 1.00 23.01 C ATOM 167 O THR A 9 -0.246 -6.450 -15.485 1.00 44.43 O ATOM 168 CB THR A 9 1.874 -3.885 -15.075 1.00 50.43 C ATOM 169 OG1 THR A 9 2.283 -4.662 -16.206 1.00 25.44 O ATOM 170 CG2 THR A 9 2.902 -4.018 -13.962 1.00 31.51 C ATOM 0 H THR A 9 0.918 -3.246 -12.863 1.00 63.13 H new ATOM 0 HA THR A 9 -0.275 -3.935 -15.264 1.00 31.34 H new ATOM 0 HB THR A 9 1.807 -2.835 -15.361 1.00 50.43 H new ATOM 0 HG1 THR A 9 3.167 -4.364 -16.505 1.00 25.44 H new ATOM 0 HG21 THR A 9 3.876 -3.688 -14.325 1.00 31.51 H new ATOM 0 HG22 THR A 9 2.603 -3.401 -13.115 1.00 31.51 H new ATOM 0 HG23 THR A 9 2.965 -5.060 -13.648 1.00 31.51 H new ATOM 178 N ILE A 10 1.125 -6.504 -13.701 1.00 12.31 N ATOM 179 CA ILE A 10 1.149 -7.959 -13.626 1.00 75.22 C ATOM 180 C ILE A 10 0.129 -8.474 -12.616 1.00 25.54 C ATOM 181 O ILE A 10 -0.298 -9.627 -12.681 1.00 71.54 O ATOM 182 CB ILE A 10 2.546 -8.480 -13.241 1.00 34.51 C ATOM 183 CG1 ILE A 10 2.779 -8.314 -11.738 1.00 63.20 C ATOM 184 CG2 ILE A 10 3.620 -7.751 -14.034 1.00 21.25 C ATOM 185 CD1 ILE A 10 3.242 -6.928 -11.348 1.00 41.23 C ATOM 0 H ILE A 10 1.685 -6.036 -12.988 1.00 12.31 H new ATOM 0 HA ILE A 10 0.893 -8.331 -14.618 1.00 75.22 H new ATOM 0 HB ILE A 10 2.602 -9.541 -13.483 1.00 34.51 H new ATOM 0 HG12 ILE A 10 1.854 -8.542 -11.208 1.00 63.20 H new ATOM 0 HG13 ILE A 10 3.522 -9.042 -11.411 1.00 63.20 H new ATOM 0 HG21 ILE A 10 4.602 -8.130 -13.751 1.00 21.25 H new ATOM 0 HG22 ILE A 10 3.461 -7.916 -15.100 1.00 21.25 H new ATOM 0 HG23 ILE A 10 3.568 -6.683 -13.821 1.00 21.25 H new ATOM 0 HD11 ILE A 10 3.387 -6.883 -10.269 1.00 41.23 H new ATOM 0 HD12 ILE A 10 4.183 -6.704 -11.850 1.00 41.23 H new ATOM 0 HD13 ILE A 10 2.490 -6.197 -11.644 1.00 41.23 H new ATOM 197 N HIS A 11 -0.258 -7.612 -11.681 1.00 44.22 N ATOM 198 CA HIS A 11 -1.229 -7.979 -10.657 1.00 52.22 C ATOM 199 C HIS A 11 -2.515 -8.502 -11.291 1.00 23.23 C ATOM 200 O HIS A 11 -3.297 -9.198 -10.645 1.00 71.54 O ATOM 201 CB HIS A 11 -1.540 -6.777 -9.764 1.00 45.15 C ATOM 202 CG HIS A 11 -2.419 -7.108 -8.598 1.00 72.14 C ATOM 203 ND1 HIS A 11 -2.542 -8.382 -8.086 1.00 64.41 N ATOM 204 CD2 HIS A 11 -3.221 -6.322 -7.843 1.00 10.21 C ATOM 205 CE1 HIS A 11 -3.382 -8.366 -7.067 1.00 10.00 C ATOM 206 NE2 HIS A 11 -3.808 -7.127 -6.898 1.00 72.23 N ATOM 0 H HIS A 11 0.086 -6.654 -11.612 1.00 44.22 H new ATOM 0 HA HIS A 11 -0.795 -8.772 -10.048 1.00 52.22 H new ATOM 0 HB2 HIS A 11 -0.604 -6.357 -9.395 1.00 45.15 H new ATOM 0 HB3 HIS A 11 -2.021 -6.004 -10.364 1.00 45.15 H new ATOM 0 HD2 HIS A 11 -3.371 -5.259 -7.962 1.00 10.21 H new ATOM 0 HE1 HIS A 11 -3.671 -9.220 -6.473 1.00 10.00 H new ATOM 0 HE2 HIS A 11 -4.466 -6.819 -6.182 1.00 72.23 H new ATOM 214 N ASN A 12 -2.726 -8.161 -12.558 1.00 22.02 N ATOM 215 CA ASN A 12 -3.917 -8.596 -13.278 1.00 52.40 C ATOM 216 C ASN A 12 -3.805 -10.063 -13.680 1.00 43.14 C ATOM 217 O ASN A 12 -4.799 -10.701 -14.028 1.00 54.22 O ATOM 218 CB ASN A 12 -4.132 -7.729 -14.521 1.00 24.41 C ATOM 219 CG ASN A 12 -4.936 -6.479 -14.222 1.00 42.23 C ATOM 220 OD1 ASN A 12 -5.996 -6.255 -14.807 1.00 1.22 O ATOM 221 ND2 ASN A 12 -4.433 -5.657 -13.308 1.00 54.44 N ATOM 0 H ASN A 12 -2.088 -7.585 -13.107 1.00 22.02 H new ATOM 0 HA ASN A 12 -4.774 -8.485 -12.613 1.00 52.40 H new ATOM 0 HB2 ASN A 12 -3.164 -7.445 -14.934 1.00 24.41 H new ATOM 0 HB3 ASN A 12 -4.645 -8.314 -15.284 1.00 24.41 H new ATOM 0 HD21 ASN A 12 -4.929 -4.799 -13.065 1.00 54.44 H new ATOM 0 HD22 ASN A 12 -3.551 -5.883 -12.849 1.00 54.44 H new ATOM 228 N LEU A 13 -2.588 -10.593 -13.630 1.00 45.41 N ATOM 229 CA LEU A 13 -2.344 -11.986 -13.989 1.00 1.45 C ATOM 230 C LEU A 13 -1.771 -12.760 -12.806 1.00 3.11 C ATOM 231 O LEU A 13 -1.907 -13.981 -12.725 1.00 43.13 O ATOM 232 CB LEU A 13 -1.386 -12.067 -15.178 1.00 41.43 C ATOM 233 CG LEU A 13 -0.272 -13.109 -15.074 1.00 31.05 C ATOM 234 CD1 LEU A 13 0.199 -13.528 -16.458 1.00 11.15 C ATOM 235 CD2 LEU A 13 0.890 -12.567 -14.254 1.00 31.31 C ATOM 0 H LEU A 13 -1.754 -10.079 -13.344 1.00 45.41 H new ATOM 0 HA LEU A 13 -3.297 -12.436 -14.267 1.00 1.45 H new ATOM 0 HB2 LEU A 13 -1.969 -12.276 -16.075 1.00 41.43 H new ATOM 0 HB3 LEU A 13 -0.928 -11.088 -15.317 1.00 41.43 H new ATOM 0 HG LEU A 13 -0.670 -13.988 -14.567 1.00 31.05 H new ATOM 0 HD11 LEU A 13 0.992 -14.270 -16.363 1.00 11.15 H new ATOM 0 HD12 LEU A 13 -0.636 -13.958 -17.012 1.00 11.15 H new ATOM 0 HD13 LEU A 13 0.579 -12.657 -16.992 1.00 11.15 H new ATOM 0 HD21 LEU A 13 1.674 -13.322 -14.190 1.00 31.31 H new ATOM 0 HD22 LEU A 13 1.287 -11.672 -14.733 1.00 31.31 H new ATOM 0 HD23 LEU A 13 0.543 -12.319 -13.251 1.00 31.31 H new ATOM 247 N PHE A 14 -1.131 -12.042 -11.889 1.00 51.50 N ATOM 248 CA PHE A 14 -0.538 -12.661 -10.709 1.00 52.24 C ATOM 249 C PHE A 14 -1.615 -13.049 -9.700 1.00 25.11 C ATOM 250 O PHE A 14 -1.427 -13.964 -8.897 1.00 41.44 O ATOM 251 CB PHE A 14 0.468 -11.709 -10.059 1.00 13.03 C ATOM 252 CG PHE A 14 1.898 -12.046 -10.368 1.00 24.14 C ATOM 253 CD1 PHE A 14 2.577 -12.996 -9.621 1.00 51.11 C ATOM 254 CD2 PHE A 14 2.565 -11.413 -11.404 1.00 51.21 C ATOM 255 CE1 PHE A 14 3.893 -13.309 -9.903 1.00 4.21 C ATOM 256 CE2 PHE A 14 3.881 -11.722 -11.691 1.00 1.12 C ATOM 257 CZ PHE A 14 4.547 -12.670 -10.939 1.00 34.14 C ATOM 0 H PHE A 14 -1.010 -11.031 -11.940 1.00 51.50 H new ATOM 0 HA PHE A 14 -0.019 -13.566 -11.025 1.00 52.24 H new ATOM 0 HB2 PHE A 14 0.262 -10.692 -10.393 1.00 13.03 H new ATOM 0 HB3 PHE A 14 0.325 -11.724 -8.979 1.00 13.03 H new ATOM 0 HD1 PHE A 14 2.071 -13.497 -8.809 1.00 51.11 H new ATOM 0 HD2 PHE A 14 2.050 -10.669 -11.994 1.00 51.21 H new ATOM 0 HE1 PHE A 14 4.410 -14.052 -9.314 1.00 4.21 H new ATOM 0 HE2 PHE A 14 4.389 -11.222 -12.503 1.00 1.12 H new ATOM 0 HZ PHE A 14 5.576 -12.911 -11.160 1.00 34.14 H new ATOM 267 N ARG A 15 -2.742 -12.347 -9.746 1.00 41.24 N ATOM 268 CA ARG A 15 -3.848 -12.616 -8.835 1.00 42.14 C ATOM 269 C ARG A 15 -4.266 -14.082 -8.906 1.00 40.31 C ATOM 270 O ARG A 15 -4.731 -14.654 -7.920 1.00 71.45 O ATOM 271 CB ARG A 15 -5.041 -11.718 -9.168 1.00 4.41 C ATOM 272 CG ARG A 15 -5.623 -11.965 -10.550 1.00 20.21 C ATOM 273 CD ARG A 15 -6.867 -12.838 -10.482 1.00 43.41 C ATOM 274 NE ARG A 15 -7.809 -12.532 -11.555 1.00 42.04 N ATOM 275 CZ ARG A 15 -9.004 -13.100 -11.668 1.00 32.11 C ATOM 276 NH1 ARG A 15 -9.401 -13.998 -10.777 1.00 75.33 N ATOM 277 NH2 ARG A 15 -9.805 -12.770 -12.673 1.00 13.42 N ATOM 0 H ARG A 15 -2.914 -11.587 -10.405 1.00 41.24 H new ATOM 0 HA ARG A 15 -3.511 -12.400 -7.821 1.00 42.14 H new ATOM 0 HB2 ARG A 15 -5.821 -11.873 -8.422 1.00 4.41 H new ATOM 0 HB3 ARG A 15 -4.732 -10.675 -9.094 1.00 4.41 H new ATOM 0 HG2 ARG A 15 -5.871 -11.012 -11.017 1.00 20.21 H new ATOM 0 HG3 ARG A 15 -4.875 -12.444 -11.181 1.00 20.21 H new ATOM 0 HD2 ARG A 15 -6.577 -13.887 -10.542 1.00 43.41 H new ATOM 0 HD3 ARG A 15 -7.357 -12.697 -9.518 1.00 43.41 H new ATOM 0 HE ARG A 15 -7.534 -11.844 -12.256 1.00 42.04 H new ATOM 0 HH11 ARG A 15 -8.788 -14.254 -10.003 1.00 75.33 H new ATOM 0 HH12 ARG A 15 -10.319 -14.433 -10.866 1.00 75.33 H new ATOM 0 HH21 ARG A 15 -9.503 -12.079 -13.360 1.00 13.42 H new ATOM 0 HH22 ARG A 15 -10.723 -13.207 -12.759 1.00 13.42 H new ATOM 291 N LYS A 16 -4.098 -14.684 -10.079 1.00 2.43 N ATOM 292 CA LYS A 16 -4.456 -16.083 -10.280 1.00 14.44 C ATOM 293 C LYS A 16 -3.576 -16.997 -9.434 1.00 2.21 C ATOM 294 O LYS A 16 -3.987 -18.094 -9.055 1.00 24.44 O ATOM 295 CB LYS A 16 -4.327 -16.456 -11.758 1.00 23.51 C ATOM 296 CG LYS A 16 -4.975 -17.785 -12.109 1.00 2.45 C ATOM 297 CD LYS A 16 -4.205 -18.510 -13.199 1.00 60.03 C ATOM 298 CE LYS A 16 -4.716 -19.930 -13.392 1.00 5.22 C ATOM 299 NZ LYS A 16 -5.013 -20.223 -14.821 1.00 70.31 N ATOM 0 H LYS A 16 -3.716 -14.224 -10.905 1.00 2.43 H new ATOM 0 HA LYS A 16 -5.492 -16.216 -9.968 1.00 14.44 H new ATOM 0 HB2 LYS A 16 -4.779 -15.670 -12.363 1.00 23.51 H new ATOM 0 HB3 LYS A 16 -3.271 -16.495 -12.023 1.00 23.51 H new ATOM 0 HG2 LYS A 16 -5.025 -18.412 -11.219 1.00 2.45 H new ATOM 0 HG3 LYS A 16 -6.000 -17.615 -12.438 1.00 2.45 H new ATOM 0 HD2 LYS A 16 -4.293 -17.960 -14.136 1.00 60.03 H new ATOM 0 HD3 LYS A 16 -3.146 -18.535 -12.943 1.00 60.03 H new ATOM 0 HE2 LYS A 16 -3.973 -20.637 -13.023 1.00 5.22 H new ATOM 0 HE3 LYS A 16 -5.617 -20.076 -12.796 1.00 5.22 H new ATOM 0 HZ1 LYS A 16 -5.359 -21.200 -14.911 1.00 70.31 H new ATOM 0 HZ2 LYS A 16 -5.741 -19.565 -15.166 1.00 70.31 H new ATOM 0 HZ3 LYS A 16 -4.147 -20.109 -15.386 1.00 70.31 H new ATOM 313 N LEU A 17 -2.364 -16.538 -9.141 1.00 12.25 N ATOM 314 CA LEU A 17 -1.426 -17.314 -8.338 1.00 4.04 C ATOM 315 C LEU A 17 -1.634 -17.051 -6.850 1.00 11.52 C ATOM 316 O LEU A 17 -1.430 -17.934 -6.016 1.00 62.05 O ATOM 317 CB LEU A 17 0.013 -16.975 -8.730 1.00 65.54 C ATOM 318 CG LEU A 17 1.111 -17.691 -7.941 1.00 74.05 C ATOM 319 CD1 LEU A 17 1.758 -18.774 -8.790 1.00 64.11 C ATOM 320 CD2 LEU A 17 2.154 -16.696 -7.456 1.00 43.52 C ATOM 0 H LEU A 17 -2.008 -15.633 -9.448 1.00 12.25 H new ATOM 0 HA LEU A 17 -1.610 -18.371 -8.530 1.00 4.04 H new ATOM 0 HB2 LEU A 17 0.144 -17.205 -9.787 1.00 65.54 H new ATOM 0 HB3 LEU A 17 0.155 -15.900 -8.618 1.00 65.54 H new ATOM 0 HG LEU A 17 0.657 -18.164 -7.070 1.00 74.05 H new ATOM 0 HD11 LEU A 17 2.537 -19.273 -8.212 1.00 64.11 H new ATOM 0 HD12 LEU A 17 1.004 -19.503 -9.087 1.00 64.11 H new ATOM 0 HD13 LEU A 17 2.198 -18.324 -9.680 1.00 64.11 H new ATOM 0 HD21 LEU A 17 2.927 -17.223 -6.897 1.00 43.52 H new ATOM 0 HD22 LEU A 17 2.604 -16.194 -8.313 1.00 43.52 H new ATOM 0 HD23 LEU A 17 1.679 -15.957 -6.811 1.00 43.52 H new ATOM 332 N THR A 18 -2.044 -15.829 -6.522 1.00 35.10 N ATOM 333 CA THR A 18 -2.282 -15.449 -5.135 1.00 70.22 C ATOM 334 C THR A 18 -3.430 -16.252 -4.534 1.00 24.41 C ATOM 335 O THR A 18 -3.393 -16.623 -3.360 1.00 13.31 O ATOM 336 CB THR A 18 -2.601 -13.947 -5.011 1.00 32.40 C ATOM 337 OG1 THR A 18 -3.831 -13.651 -5.681 1.00 54.13 O ATOM 338 CG2 THR A 18 -1.480 -13.105 -5.601 1.00 74.35 C ATOM 0 H THR A 18 -2.218 -15.086 -7.199 1.00 35.10 H new ATOM 0 HA THR A 18 -1.365 -15.665 -4.586 1.00 70.22 H new ATOM 0 HB THR A 18 -2.697 -13.704 -3.953 1.00 32.40 H new ATOM 0 HG1 THR A 18 -3.969 -14.292 -6.410 1.00 54.13 H new ATOM 0 HG21 THR A 18 -1.728 -12.048 -5.502 1.00 74.35 H new ATOM 0 HG22 THR A 18 -0.551 -13.311 -5.069 1.00 74.35 H new ATOM 0 HG23 THR A 18 -1.356 -13.351 -6.656 1.00 74.35 H new ATOM 346 N HIS A 19 -4.448 -16.520 -5.346 1.00 2.25 N ATOM 347 CA HIS A 19 -5.607 -17.281 -4.893 1.00 64.40 C ATOM 348 C HIS A 19 -5.204 -18.697 -4.493 1.00 24.50 C ATOM 349 O HIS A 19 -5.872 -19.337 -3.680 1.00 64.15 O ATOM 350 CB HIS A 19 -6.670 -17.332 -5.990 1.00 72.02 C ATOM 351 CG HIS A 19 -7.726 -16.279 -5.850 1.00 60.01 C ATOM 352 ND1 HIS A 19 -8.465 -16.103 -4.700 1.00 33.05 N ATOM 353 CD2 HIS A 19 -8.164 -15.343 -6.724 1.00 2.52 C ATOM 354 CE1 HIS A 19 -9.313 -15.105 -4.872 1.00 74.02 C ATOM 355 NE2 HIS A 19 -9.150 -14.626 -6.092 1.00 54.02 N ATOM 0 H HIS A 19 -4.494 -16.222 -6.320 1.00 2.25 H new ATOM 0 HA HIS A 19 -6.022 -16.779 -4.019 1.00 64.40 H new ATOM 0 HB2 HIS A 19 -6.185 -17.222 -6.960 1.00 72.02 H new ATOM 0 HB3 HIS A 19 -7.144 -18.314 -5.980 1.00 72.02 H new ATOM 0 HD2 HIS A 19 -7.805 -15.189 -7.731 1.00 2.52 H new ATOM 0 HE1 HIS A 19 -10.019 -14.742 -4.140 1.00 74.02 H new ATOM 0 HE2 HIS A 19 -9.672 -13.850 -6.499 1.00 54.02 H new ATOM 363 N ARG A 20 -4.108 -19.181 -5.069 1.00 50.14 N ATOM 364 CA ARG A 20 -3.618 -20.522 -4.774 1.00 44.24 C ATOM 365 C ARG A 20 -2.401 -20.466 -3.855 1.00 41.32 C ATOM 366 O ARG A 20 -1.950 -21.490 -3.341 1.00 31.21 O ATOM 367 CB ARG A 20 -3.259 -21.253 -6.069 1.00 44.03 C ATOM 368 CG ARG A 20 -2.072 -20.648 -6.801 1.00 61.14 C ATOM 369 CD ARG A 20 -1.622 -21.529 -7.956 1.00 40.14 C ATOM 370 NE ARG A 20 -1.358 -22.900 -7.529 1.00 33.24 N ATOM 371 CZ ARG A 20 -1.160 -23.908 -8.371 1.00 53.33 C ATOM 372 NH1 ARG A 20 -1.196 -23.698 -9.680 1.00 65.40 N ATOM 373 NH2 ARG A 20 -0.926 -25.128 -7.905 1.00 41.22 N ATOM 0 H ARG A 20 -3.543 -18.664 -5.743 1.00 50.14 H new ATOM 0 HA ARG A 20 -4.412 -21.068 -4.265 1.00 44.24 H new ATOM 0 HB2 ARG A 20 -3.040 -22.296 -5.839 1.00 44.03 H new ATOM 0 HB3 ARG A 20 -4.125 -21.248 -6.731 1.00 44.03 H new ATOM 0 HG2 ARG A 20 -2.340 -19.661 -7.178 1.00 61.14 H new ATOM 0 HG3 ARG A 20 -1.245 -20.509 -6.104 1.00 61.14 H new ATOM 0 HD2 ARG A 20 -2.390 -21.532 -8.730 1.00 40.14 H new ATOM 0 HD3 ARG A 20 -0.721 -21.109 -8.403 1.00 40.14 H new ATOM 0 HE ARG A 20 -1.324 -23.095 -6.528 1.00 33.24 H new ATOM 0 HH11 ARG A 20 -1.376 -22.761 -10.041 1.00 65.40 H new ATOM 0 HH12 ARG A 20 -1.044 -24.473 -10.325 1.00 65.40 H new ATOM 0 HH21 ARG A 20 -0.898 -25.293 -6.899 1.00 41.22 H new ATOM 0 HH22 ARG A 20 -0.774 -25.901 -8.553 1.00 41.22 H new ATOM 387 N LEU A 21 -1.874 -19.263 -3.653 1.00 64.34 N ATOM 388 CA LEU A 21 -0.708 -19.073 -2.796 1.00 54.15 C ATOM 389 C LEU A 21 -1.130 -18.705 -1.378 1.00 12.24 C ATOM 390 O LEU A 21 -0.479 -19.089 -0.406 1.00 11.12 O ATOM 391 CB LEU A 21 0.198 -17.983 -3.370 1.00 45.32 C ATOM 392 CG LEU A 21 1.054 -17.220 -2.358 1.00 60.01 C ATOM 393 CD1 LEU A 21 1.985 -18.171 -1.622 1.00 12.02 C ATOM 394 CD2 LEU A 21 1.849 -16.123 -3.051 1.00 52.20 C ATOM 0 H LEU A 21 -2.235 -18.405 -4.070 1.00 64.34 H new ATOM 0 HA LEU A 21 -0.157 -20.013 -2.759 1.00 54.15 H new ATOM 0 HB2 LEU A 21 0.861 -18.439 -4.105 1.00 45.32 H new ATOM 0 HB3 LEU A 21 -0.424 -17.265 -3.904 1.00 45.32 H new ATOM 0 HG LEU A 21 0.391 -16.755 -1.628 1.00 60.01 H new ATOM 0 HD11 LEU A 21 2.586 -17.610 -0.906 1.00 12.02 H new ATOM 0 HD12 LEU A 21 1.396 -18.920 -1.093 1.00 12.02 H new ATOM 0 HD13 LEU A 21 2.641 -18.665 -2.339 1.00 12.02 H new ATOM 0 HD21 LEU A 21 2.452 -15.591 -2.315 1.00 52.20 H new ATOM 0 HD22 LEU A 21 2.502 -16.566 -3.803 1.00 52.20 H new ATOM 0 HD23 LEU A 21 1.163 -15.425 -3.532 1.00 52.20 H new ATOM 406 N PHE A 22 -2.225 -17.960 -1.266 1.00 0.22 N ATOM 407 CA PHE A 22 -2.735 -17.541 0.034 1.00 10.35 C ATOM 408 C PHE A 22 -3.737 -18.555 0.578 1.00 13.21 C ATOM 409 O PHE A 22 -3.906 -18.688 1.790 1.00 23.43 O ATOM 410 CB PHE A 22 -3.393 -16.163 -0.072 1.00 23.32 C ATOM 411 CG PHE A 22 -2.408 -15.030 -0.110 1.00 63.11 C ATOM 412 CD1 PHE A 22 -1.868 -14.524 1.061 1.00 22.14 C ATOM 413 CD2 PHE A 22 -2.021 -14.471 -1.318 1.00 33.14 C ATOM 414 CE1 PHE A 22 -0.962 -13.481 1.029 1.00 41.12 C ATOM 415 CE2 PHE A 22 -1.115 -13.428 -1.356 1.00 53.14 C ATOM 416 CZ PHE A 22 -0.584 -12.933 -0.182 1.00 12.14 C ATOM 0 H PHE A 22 -2.776 -17.634 -2.060 1.00 0.22 H new ATOM 0 HA PHE A 22 -1.894 -17.482 0.724 1.00 10.35 H new ATOM 0 HB2 PHE A 22 -4.007 -16.131 -0.972 1.00 23.32 H new ATOM 0 HB3 PHE A 22 -4.063 -16.023 0.776 1.00 23.32 H new ATOM 0 HD1 PHE A 22 -2.158 -14.950 2.010 1.00 22.14 H new ATOM 0 HD2 PHE A 22 -2.432 -14.855 -2.240 1.00 33.14 H new ATOM 0 HE1 PHE A 22 -0.550 -13.095 1.949 1.00 41.12 H new ATOM 0 HE2 PHE A 22 -0.823 -13.001 -2.304 1.00 53.14 H new ATOM 0 HZ PHE A 22 0.125 -12.119 -0.210 1.00 12.14 H new ATOM 426 N ARG A 23 -4.400 -19.266 -0.328 1.00 33.34 N ATOM 427 CA ARG A 23 -5.387 -20.267 0.060 1.00 13.10 C ATOM 428 C ARG A 23 -4.786 -21.669 0.017 1.00 0.33 C ATOM 429 O ARG A 23 -5.229 -22.567 0.733 1.00 3.15 O ATOM 430 CB ARG A 23 -6.607 -20.195 -0.861 1.00 65.11 C ATOM 431 CG ARG A 23 -7.123 -18.782 -1.078 1.00 75.42 C ATOM 432 CD ARG A 23 -7.628 -18.169 0.218 1.00 14.42 C ATOM 433 NE ARG A 23 -8.876 -17.434 0.027 1.00 41.25 N ATOM 434 CZ ARG A 23 -9.363 -16.570 0.910 1.00 50.30 C ATOM 435 NH1 ARG A 23 -8.711 -16.333 2.040 1.00 61.11 N ATOM 436 NH2 ARG A 23 -10.505 -15.940 0.664 1.00 44.32 N ATOM 0 H ARG A 23 -4.272 -19.168 -1.335 1.00 33.34 H new ATOM 0 HA ARG A 23 -5.699 -20.056 1.083 1.00 13.10 H new ATOM 0 HB2 ARG A 23 -6.349 -20.631 -1.826 1.00 65.11 H new ATOM 0 HB3 ARG A 23 -7.407 -20.804 -0.439 1.00 65.11 H new ATOM 0 HG2 ARG A 23 -6.327 -18.162 -1.489 1.00 75.42 H new ATOM 0 HG3 ARG A 23 -7.928 -18.796 -1.813 1.00 75.42 H new ATOM 0 HD2 ARG A 23 -7.781 -18.957 0.956 1.00 14.42 H new ATOM 0 HD3 ARG A 23 -6.870 -17.497 0.621 1.00 14.42 H new ATOM 0 HE ARG A 23 -9.402 -17.593 -0.832 1.00 41.25 H new ATOM 0 HH11 ARG A 23 -7.833 -16.815 2.233 1.00 61.11 H new ATOM 0 HH12 ARG A 23 -9.088 -15.669 2.716 1.00 61.11 H new ATOM 0 HH21 ARG A 23 -11.010 -16.119 -0.204 1.00 44.32 H new ATOM 0 HH22 ARG A 23 -10.878 -15.277 1.343 1.00 44.32 H new ATOM 450 N ARG A 24 -3.776 -21.848 -0.827 1.00 64.13 N ATOM 451 CA ARG A 24 -3.115 -23.140 -0.965 1.00 20.42 C ATOM 452 C ARG A 24 -1.598 -22.983 -0.916 1.00 60.41 C ATOM 453 O ARG A 24 -0.857 -23.910 -1.244 1.00 75.54 O ATOM 454 CB ARG A 24 -3.527 -23.811 -2.277 1.00 12.14 C ATOM 455 CG ARG A 24 -4.608 -24.867 -2.108 1.00 4.43 C ATOM 456 CD ARG A 24 -5.837 -24.544 -2.943 1.00 10.05 C ATOM 457 NE ARG A 24 -6.984 -25.366 -2.567 1.00 74.04 N ATOM 458 CZ ARG A 24 -8.235 -25.084 -2.914 1.00 13.21 C ATOM 459 NH1 ARG A 24 -8.498 -24.006 -3.640 1.00 75.11 N ATOM 460 NH2 ARG A 24 -9.226 -25.881 -2.534 1.00 51.33 N ATOM 0 H ARG A 24 -3.397 -21.114 -1.426 1.00 64.13 H new ATOM 0 HA ARG A 24 -3.425 -23.769 -0.130 1.00 20.42 H new ATOM 0 HB2 ARG A 24 -3.882 -23.048 -2.970 1.00 12.14 H new ATOM 0 HB3 ARG A 24 -2.649 -24.271 -2.731 1.00 12.14 H new ATOM 0 HG2 ARG A 24 -4.215 -25.841 -2.399 1.00 4.43 H new ATOM 0 HG3 ARG A 24 -4.889 -24.937 -1.057 1.00 4.43 H new ATOM 0 HD2 ARG A 24 -6.091 -23.491 -2.823 1.00 10.05 H new ATOM 0 HD3 ARG A 24 -5.610 -24.699 -3.998 1.00 10.05 H new ATOM 0 HE ARG A 24 -6.815 -26.202 -2.008 1.00 74.04 H new ATOM 0 HH11 ARG A 24 -7.739 -23.391 -3.933 1.00 75.11 H new ATOM 0 HH12 ARG A 24 -9.459 -23.792 -3.905 1.00 75.11 H new ATOM 0 HH21 ARG A 24 -9.027 -26.711 -1.975 1.00 51.33 H new ATOM 0 HH22 ARG A 24 -10.186 -25.664 -2.801 1.00 51.33 H new