USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 224 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 65 GLN : amide:sc= -3.09! K(o=-3.2!,f=-1.4) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.12 K(o=-3.2,f=-2.4) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0643 USER MOD Single : A 71 HIS : no HD1:sc= -0.128 X(o=-0.13,f=0.0016) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 4.666 5.071 4.516 1.00 1.00 C HETATM 2 O ACE A 50A 4.087 5.114 3.452 1.00 1.00 O HETATM 3 CH3 ACE A 50A 5.854 5.992 4.785 1.00 1.00 C HETATM 0 H1 ACE A 50A 5.635 6.626 5.644 1.00 1.00 H new HETATM 0 H2 ACE A 50A 6.740 5.392 4.993 1.00 1.00 H new HETATM 0 H3 ACE A 50A 6.036 6.616 3.910 1.00 1.00 H new ATOM 7 N TYR A 50 4.330 4.255 5.485 1.00 1.00 N ATOM 8 CA TYR A 50 3.179 3.291 5.364 1.00 1.00 C ATOM 9 C TYR A 50 3.137 2.421 4.091 1.00 1.00 C ATOM 10 O TYR A 50 2.089 1.939 3.714 1.00 1.00 O ATOM 11 CB TYR A 50 1.846 4.096 5.481 1.00 1.00 C ATOM 12 CG TYR A 50 1.534 4.342 6.962 1.00 1.00 C ATOM 13 CD1 TYR A 50 0.853 3.379 7.680 1.00 1.00 C ATOM 14 CD2 TYR A 50 1.916 5.504 7.599 1.00 1.00 C ATOM 15 CE1 TYR A 50 0.558 3.569 9.013 1.00 1.00 C ATOM 16 CE2 TYR A 50 1.620 5.694 8.934 1.00 1.00 C ATOM 17 CZ TYR A 50 0.941 4.731 9.649 1.00 1.00 C ATOM 18 OH TYR A 50 0.654 4.935 10.983 1.00 1.00 O ATOM 0 H TYR A 50 4.816 4.212 6.381 1.00 1.00 H new ATOM 0 HA TYR A 50 3.320 2.576 6.174 1.00 1.00 H new ATOM 0 HB2 TYR A 50 1.933 5.045 4.953 1.00 1.00 H new ATOM 0 HB3 TYR A 50 1.031 3.544 5.012 1.00 1.00 H new ATOM 0 HD1 TYR A 50 0.548 2.466 7.191 1.00 1.00 H new ATOM 0 HD2 TYR A 50 2.448 6.268 7.052 1.00 1.00 H new ATOM 0 HE1 TYR A 50 0.025 2.806 9.561 1.00 1.00 H new ATOM 0 HE2 TYR A 50 1.924 6.607 9.424 1.00 1.00 H new ATOM 0 HH TYR A 50 1.001 5.808 11.262 1.00 1.00 H new ATOM 28 N GLY A 51 4.254 2.210 3.448 1.00 1.00 N ATOM 29 CA GLY A 51 4.260 1.366 2.202 1.00 1.00 C ATOM 30 C GLY A 51 4.356 -0.130 2.524 1.00 1.00 C ATOM 31 O GLY A 51 4.644 -0.938 1.664 1.00 1.00 O ATOM 0 H GLY A 51 5.163 2.581 3.725 1.00 1.00 H new ATOM 0 HA2 GLY A 51 3.352 1.557 1.630 1.00 1.00 H new ATOM 0 HA3 GLY A 51 5.100 1.656 1.571 1.00 1.00 H new ATOM 35 N ASP A 52 4.103 -0.472 3.758 1.00 1.00 N ATOM 36 CA ASP A 52 4.170 -1.906 4.207 1.00 1.00 C ATOM 37 C ASP A 52 2.779 -2.478 4.519 1.00 1.00 C ATOM 38 O ASP A 52 2.605 -3.220 5.465 1.00 1.00 O ATOM 39 CB ASP A 52 5.070 -1.983 5.471 1.00 1.00 C ATOM 40 CG ASP A 52 4.400 -1.269 6.673 1.00 1.00 C ATOM 41 OD1 ASP A 52 4.021 -0.119 6.479 1.00 1.00 O ATOM 42 OD2 ASP A 52 4.305 -1.903 7.711 1.00 1.00 O ATOM 0 H ASP A 52 3.848 0.189 4.492 1.00 1.00 H new ATOM 0 HA ASP A 52 4.588 -2.505 3.398 1.00 1.00 H new ATOM 0 HB2 ASP A 52 5.261 -3.026 5.723 1.00 1.00 H new ATOM 0 HB3 ASP A 52 6.036 -1.523 5.263 1.00 1.00 H new ATOM 47 N THR A 53 1.813 -2.128 3.720 1.00 1.00 N ATOM 48 CA THR A 53 0.418 -2.622 3.929 1.00 1.00 C ATOM 49 C THR A 53 0.188 -3.993 3.389 1.00 1.00 C ATOM 50 O THR A 53 -0.489 -4.846 3.935 1.00 1.00 O ATOM 51 CB THR A 53 -0.506 -1.600 3.266 1.00 1.00 C ATOM 52 OG1 THR A 53 0.122 -1.440 1.994 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.362 -0.217 3.928 1.00 1.00 C ATOM 0 H THR A 53 1.929 -1.510 2.917 1.00 1.00 H new ATOM 0 HA THR A 53 0.218 -2.713 4.997 1.00 1.00 H new ATOM 0 HB THR A 53 -1.550 -1.913 3.291 1.00 1.00 H new ATOM 0 HG1 THR A 53 -0.385 -0.796 1.457 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.030 0.492 3.438 1.00 1.00 H new ATOM 0 HG22 THR A 53 -0.622 -0.290 4.984 1.00 1.00 H new ATOM 0 HG23 THR A 53 0.668 0.127 3.831 1.00 1.00 H new ATOM 61 N TRP A 54 0.811 -4.133 2.279 1.00 1.00 N ATOM 62 CA TRP A 54 0.732 -5.405 1.544 1.00 1.00 C ATOM 63 C TRP A 54 1.004 -6.664 2.369 1.00 1.00 C ATOM 64 O TRP A 54 0.614 -7.746 1.968 1.00 1.00 O ATOM 65 CB TRP A 54 1.703 -5.316 0.363 1.00 1.00 C ATOM 66 CG TRP A 54 1.204 -4.164 -0.506 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.688 -2.882 -0.565 1.00 1.00 C ATOM 68 CD2 TRP A 54 0.159 -4.203 -1.390 1.00 1.00 C ATOM 69 NE1 TRP A 54 1.010 -2.159 -1.417 1.00 1.00 N ATOM 70 CE2 TRP A 54 0.081 -2.925 -1.933 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.736 -5.189 -1.789 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -0.898 -2.633 -2.877 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.716 -4.900 -2.734 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.797 -3.619 -3.278 1.00 1.00 C ATOM 0 H TRP A 54 1.382 -3.412 1.838 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.303 -5.524 1.224 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.721 -5.132 0.708 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.720 -6.250 -0.199 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.521 -2.517 0.017 1.00 1.00 H new ATOM 0 HE1 TRP A 54 1.174 -1.177 -1.640 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.671 -6.180 -1.365 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -0.961 -1.641 -3.299 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.411 -5.666 -3.045 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.557 -3.391 -4.011 1.00 1.00 H new ATOM 85 N ALA A 55 1.651 -6.507 3.495 1.00 1.00 N ATOM 86 CA ALA A 55 1.933 -7.715 4.334 1.00 1.00 C ATOM 87 C ALA A 55 0.597 -8.296 4.817 1.00 1.00 C ATOM 88 O ALA A 55 0.442 -9.492 4.974 1.00 1.00 O ATOM 89 CB ALA A 55 2.799 -7.306 5.539 1.00 1.00 C ATOM 0 H ALA A 55 1.990 -5.619 3.865 1.00 1.00 H new ATOM 0 HA ALA A 55 2.469 -8.465 3.753 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.006 -8.183 6.152 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.738 -6.881 5.185 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.267 -6.564 6.135 1.00 1.00 H new ATOM 95 N GLY A 56 -0.342 -7.409 5.027 1.00 1.00 N ATOM 96 CA GLY A 56 -1.687 -7.848 5.501 1.00 1.00 C ATOM 97 C GLY A 56 -2.293 -8.604 4.336 1.00 1.00 C ATOM 98 O GLY A 56 -2.718 -9.732 4.462 1.00 1.00 O ATOM 0 H GLY A 56 -0.235 -6.404 4.891 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.605 -8.484 6.383 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.304 -6.994 5.780 1.00 1.00 H new ATOM 102 N VAL A 57 -2.298 -7.940 3.215 1.00 1.00 N ATOM 103 CA VAL A 57 -2.851 -8.522 1.971 1.00 1.00 C ATOM 104 C VAL A 57 -2.309 -9.931 1.735 1.00 1.00 C ATOM 105 O VAL A 57 -3.060 -10.861 1.496 1.00 1.00 O ATOM 106 CB VAL A 57 -2.470 -7.566 0.827 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.806 -8.208 -0.532 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.256 -6.239 0.968 1.00 1.00 C ATOM 0 H VAL A 57 -1.931 -6.994 3.111 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.934 -8.624 2.035 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.400 -7.367 0.880 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.533 -7.524 -1.335 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.249 -9.138 -0.643 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.875 -8.417 -0.581 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.982 -5.566 0.155 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.326 -6.443 0.925 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -3.014 -5.772 1.923 1.00 1.00 H new ATOM 118 N GLU A 58 -1.012 -10.067 1.813 1.00 1.00 N ATOM 119 CA GLU A 58 -0.473 -11.432 1.581 1.00 1.00 C ATOM 120 C GLU A 58 -1.024 -12.448 2.567 1.00 1.00 C ATOM 121 O GLU A 58 -1.128 -13.611 2.250 1.00 1.00 O ATOM 122 CB GLU A 58 1.071 -11.442 1.695 1.00 1.00 C ATOM 123 CG GLU A 58 1.676 -11.737 0.305 1.00 1.00 C ATOM 124 CD GLU A 58 2.932 -12.624 0.464 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.733 -13.818 0.659 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.008 -12.057 0.383 1.00 1.00 O ATOM 0 H GLU A 58 -0.334 -9.332 2.017 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.784 -11.711 0.574 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.427 -10.480 2.064 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.391 -12.197 2.413 1.00 1.00 H new ATOM 0 HG2 GLU A 58 0.941 -12.239 -0.324 1.00 1.00 H new ATOM 0 HG3 GLU A 58 1.938 -10.804 -0.194 1.00 1.00 H new ATOM 133 N ALA A 59 -1.397 -12.017 3.733 1.00 1.00 N ATOM 134 CA ALA A 59 -1.929 -13.017 4.714 1.00 1.00 C ATOM 135 C ALA A 59 -3.265 -13.574 4.230 1.00 1.00 C ATOM 136 O ALA A 59 -3.728 -14.607 4.671 1.00 1.00 O ATOM 137 CB ALA A 59 -2.092 -12.323 6.075 1.00 1.00 C ATOM 0 H ALA A 59 -1.363 -11.049 4.051 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.235 -13.852 4.809 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.479 -13.036 6.803 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.125 -11.950 6.411 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.788 -11.490 5.978 1.00 1.00 H new ATOM 143 N ILE A 60 -3.837 -12.856 3.313 1.00 1.00 N ATOM 144 CA ILE A 60 -5.147 -13.251 2.734 1.00 1.00 C ATOM 145 C ILE A 60 -4.880 -14.135 1.533 1.00 1.00 C ATOM 146 O ILE A 60 -5.396 -15.231 1.426 1.00 1.00 O ATOM 147 CB ILE A 60 -5.901 -11.966 2.311 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.667 -10.866 3.389 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.405 -12.288 2.200 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.239 -9.533 2.941 1.00 1.00 C ATOM 0 H ILE A 60 -3.446 -11.995 2.932 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.756 -13.797 3.455 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.536 -11.608 1.348 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.131 -11.168 4.328 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.599 -10.761 3.581 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.948 -11.391 1.903 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.556 -13.068 1.454 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.775 -12.633 3.165 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.062 -8.783 3.712 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.755 -9.222 2.015 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.311 -9.635 2.774 1.00 1.00 H new ATOM 162 N ILE A 61 -4.056 -13.634 0.652 1.00 1.00 N ATOM 163 CA ILE A 61 -3.749 -14.436 -0.558 1.00 1.00 C ATOM 164 C ILE A 61 -3.119 -15.748 -0.110 1.00 1.00 C ATOM 165 O ILE A 61 -3.368 -16.767 -0.721 1.00 1.00 O ATOM 166 CB ILE A 61 -2.832 -13.567 -1.475 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.425 -13.472 -0.975 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.426 -12.150 -1.668 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.647 -14.668 -1.485 1.00 1.00 C ATOM 0 H ILE A 61 -3.594 -12.727 0.717 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.633 -14.698 -1.139 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.795 -14.077 -2.438 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.963 -12.546 -1.319 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.412 -13.449 0.115 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.769 -11.564 -2.311 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.410 -12.228 -2.130 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.518 -11.659 -0.699 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.381 -14.612 -1.128 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.109 -15.585 -1.119 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.653 -14.668 -2.575 1.00 1.00 H new ATOM 181 N ARG A 62 -2.339 -15.701 0.942 1.00 1.00 N ATOM 182 CA ARG A 62 -1.665 -16.926 1.476 1.00 1.00 C ATOM 183 C ARG A 62 -2.649 -18.068 1.672 1.00 1.00 C ATOM 184 O ARG A 62 -2.252 -19.215 1.671 1.00 1.00 O ATOM 185 CB ARG A 62 -1.005 -16.599 2.823 1.00 1.00 C ATOM 186 CG ARG A 62 0.353 -15.892 2.651 1.00 1.00 C ATOM 187 CD ARG A 62 1.457 -16.889 2.317 1.00 1.00 C ATOM 188 NE ARG A 62 2.745 -16.181 2.568 1.00 1.00 N ATOM 189 CZ ARG A 62 3.390 -16.405 3.681 1.00 1.00 C ATOM 190 NH1 ARG A 62 2.734 -16.350 4.806 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.663 -16.677 3.631 1.00 1.00 N ATOM 0 H ARG A 62 -2.137 -14.848 1.463 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.917 -17.240 0.748 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.671 -15.964 3.407 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.864 -17.520 3.389 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.280 -15.147 1.858 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.607 -15.358 3.567 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.376 -17.782 2.937 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.387 -17.214 1.279 1.00 1.00 H new ATOM 0 HE ARG A 62 3.118 -15.529 1.878 1.00 1.00 H new ATOM 0 HH11 ARG A 62 1.737 -16.135 4.805 1.00 1.00 H new ATOM 0 HH12 ARG A 62 3.218 -16.522 5.687 1.00 1.00 H new ATOM 0 HH21 ARG A 62 5.142 -16.713 2.731 1.00 1.00 H new ATOM 0 HH22 ARG A 62 5.181 -16.854 4.492 1.00 1.00 H new ATOM 205 N ILE A 63 -3.901 -17.735 1.844 1.00 1.00 N ATOM 206 CA ILE A 63 -4.906 -18.815 2.039 1.00 1.00 C ATOM 207 C ILE A 63 -5.997 -18.808 0.948 1.00 1.00 C ATOM 208 O ILE A 63 -6.406 -19.843 0.460 1.00 1.00 O ATOM 209 CB ILE A 63 -5.459 -18.611 3.470 1.00 1.00 C ATOM 210 CG1 ILE A 63 -6.547 -19.638 3.749 1.00 1.00 C ATOM 211 CG2 ILE A 63 -6.031 -17.211 3.668 1.00 1.00 C ATOM 212 CD1 ILE A 63 -6.588 -19.938 5.244 1.00 1.00 C ATOM 0 H ILE A 63 -4.264 -16.782 1.858 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.459 -19.804 1.940 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.628 -18.737 4.164 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.514 -19.260 3.416 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -6.352 -20.552 3.188 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.408 -17.112 4.686 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.249 -16.471 3.497 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.846 -17.048 2.962 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -7.367 -20.673 5.446 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -5.624 -20.334 5.562 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.803 -19.021 5.793 1.00 1.00 H new ATOM 224 N LEU A 64 -6.406 -17.625 0.587 1.00 1.00 N ATOM 225 CA LEU A 64 -7.461 -17.402 -0.441 1.00 1.00 C ATOM 226 C LEU A 64 -7.116 -18.073 -1.756 1.00 1.00 C ATOM 227 O LEU A 64 -7.653 -19.113 -2.094 1.00 1.00 O ATOM 228 CB LEU A 64 -7.629 -15.861 -0.604 1.00 1.00 C ATOM 229 CG LEU A 64 -8.660 -15.516 -1.709 1.00 1.00 C ATOM 230 CD1 LEU A 64 -10.063 -16.035 -1.341 1.00 1.00 C ATOM 231 CD2 LEU A 64 -8.728 -13.987 -1.923 1.00 1.00 C ATOM 0 H LEU A 64 -6.033 -16.762 0.983 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.401 -17.852 -0.121 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -7.950 -15.427 0.343 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.666 -15.413 -0.850 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.333 -16.002 -2.628 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.765 -15.779 -2.134 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -10.030 -17.118 -1.221 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -10.387 -15.576 -0.407 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -9.456 -13.761 -2.702 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -9.028 -13.503 -0.994 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -7.748 -13.618 -2.224 1.00 1.00 H new ATOM 243 N GLN A 65 -6.211 -17.488 -2.492 1.00 1.00 N ATOM 244 CA GLN A 65 -5.889 -18.155 -3.776 1.00 1.00 C ATOM 245 C GLN A 65 -5.071 -19.371 -3.487 1.00 1.00 C ATOM 246 O GLN A 65 -4.808 -20.118 -4.399 1.00 1.00 O ATOM 247 CB GLN A 65 -5.100 -17.192 -4.725 1.00 1.00 C ATOM 248 CG GLN A 65 -4.986 -17.807 -6.179 1.00 1.00 C ATOM 249 CD GLN A 65 -3.601 -18.394 -6.523 1.00 1.00 C ATOM 250 OE1 GLN A 65 -3.180 -18.350 -7.658 1.00 1.00 O ATOM 251 NE2 GLN A 65 -2.847 -18.954 -5.627 1.00 1.00 N ATOM 0 H GLN A 65 -5.708 -16.627 -2.276 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.815 -18.434 -4.279 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.604 -16.227 -4.772 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -4.103 -17.012 -4.322 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -5.735 -18.591 -6.287 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -5.228 -17.032 -6.907 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -3.163 -19.012 -4.659 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -1.939 -19.336 -5.891 1.00 1.00 H new ATOM 260 N GLN A 66 -4.685 -19.594 -2.268 1.00 1.00 N ATOM 261 CA GLN A 66 -3.865 -20.824 -2.056 1.00 1.00 C ATOM 262 C GLN A 66 -4.776 -22.028 -1.960 1.00 1.00 C ATOM 263 O GLN A 66 -4.371 -23.120 -2.304 1.00 1.00 O ATOM 264 CB GLN A 66 -3.024 -20.617 -0.781 1.00 1.00 C ATOM 265 CG GLN A 66 -1.530 -20.381 -1.193 1.00 1.00 C ATOM 266 CD GLN A 66 -1.427 -19.353 -2.331 1.00 1.00 C ATOM 267 OE1 GLN A 66 -1.123 -19.679 -3.461 1.00 1.00 O ATOM 268 NE2 GLN A 66 -1.676 -18.107 -2.103 1.00 1.00 N ATOM 0 H GLN A 66 -4.883 -19.020 -1.448 1.00 1.00 H new ATOM 0 HA GLN A 66 -3.189 -21.005 -2.892 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.399 -19.763 -0.216 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.103 -21.489 -0.131 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -0.962 -20.032 -0.331 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.083 -21.324 -1.508 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -1.934 -17.802 -1.165 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -1.615 -17.428 -2.861 1.00 1.00 H new ATOM 277 N LEU A 67 -5.987 -21.814 -1.519 1.00 1.00 N ATOM 278 CA LEU A 67 -6.892 -22.990 -1.419 1.00 1.00 C ATOM 279 C LEU A 67 -7.596 -23.106 -2.764 1.00 1.00 C ATOM 280 O LEU A 67 -7.978 -24.168 -3.214 1.00 1.00 O ATOM 281 CB LEU A 67 -7.858 -22.748 -0.207 1.00 1.00 C ATOM 282 CG LEU A 67 -8.825 -21.536 -0.306 1.00 1.00 C ATOM 283 CD1 LEU A 67 -10.035 -21.857 -1.212 1.00 1.00 C ATOM 284 CD2 LEU A 67 -9.377 -21.235 1.111 1.00 1.00 C ATOM 0 H LEU A 67 -6.375 -20.915 -1.235 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.382 -23.934 -1.226 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.456 -23.648 -0.066 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -7.251 -22.625 0.690 1.00 1.00 H new ATOM 0 HG LEU A 67 -8.275 -20.692 -0.722 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -10.693 -20.989 -1.261 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.684 -22.103 -2.214 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -10.583 -22.705 -0.801 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -10.059 -20.386 1.063 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -9.910 -22.108 1.487 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -8.550 -20.999 1.781 1.00 1.00 H new ATOM 296 N LEU A 68 -7.741 -21.981 -3.398 1.00 1.00 N ATOM 297 CA LEU A 68 -8.406 -21.963 -4.717 1.00 1.00 C ATOM 298 C LEU A 68 -7.454 -22.452 -5.765 1.00 1.00 C ATOM 299 O LEU A 68 -7.872 -23.191 -6.628 1.00 1.00 O ATOM 300 CB LEU A 68 -8.853 -20.532 -5.060 1.00 1.00 C ATOM 301 CG LEU A 68 -9.984 -20.017 -4.133 1.00 1.00 C ATOM 302 CD1 LEU A 68 -10.342 -18.573 -4.556 1.00 1.00 C ATOM 303 CD2 LEU A 68 -11.255 -20.892 -4.288 1.00 1.00 C ATOM 0 H LEU A 68 -7.426 -21.073 -3.056 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.280 -22.614 -4.684 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.997 -19.862 -4.987 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -9.195 -20.501 -6.094 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.642 -20.057 -3.099 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -11.137 -18.193 -3.915 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -9.462 -17.937 -4.459 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -10.679 -18.571 -5.592 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -12.038 -20.516 -3.630 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.600 -20.853 -5.321 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -11.022 -21.923 -4.022 1.00 1.00 H new ATOM 315 N PHE A 69 -6.211 -22.073 -5.687 1.00 1.00 N ATOM 316 CA PHE A 69 -5.254 -22.536 -6.713 1.00 1.00 C ATOM 317 C PHE A 69 -5.126 -24.008 -6.588 1.00 1.00 C ATOM 318 O PHE A 69 -4.948 -24.663 -7.592 1.00 1.00 O ATOM 319 CB PHE A 69 -3.875 -21.852 -6.492 1.00 1.00 C ATOM 320 CG PHE A 69 -2.706 -22.732 -6.951 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.537 -23.069 -8.275 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.803 -23.199 -6.014 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.478 -23.860 -8.663 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.744 -23.990 -6.401 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.579 -24.322 -7.725 1.00 1.00 C ATOM 0 H PHE A 69 -5.824 -21.468 -4.963 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.607 -22.276 -7.711 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.850 -20.907 -7.035 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.755 -21.616 -5.435 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.239 -22.711 -9.014 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -1.929 -22.942 -4.973 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.352 -24.119 -9.704 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.042 -24.350 -5.663 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.251 -24.942 -8.029 1.00 1.00 H new ATOM 335 N ILE A 70 -5.234 -24.521 -5.397 1.00 1.00 N ATOM 336 CA ILE A 70 -5.086 -25.982 -5.344 1.00 1.00 C ATOM 337 C ILE A 70 -6.390 -26.656 -5.656 1.00 1.00 C ATOM 338 O ILE A 70 -6.407 -27.749 -6.191 1.00 1.00 O ATOM 339 CB ILE A 70 -4.523 -26.353 -3.954 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.405 -25.895 -2.814 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.120 -25.728 -3.794 1.00 1.00 C ATOM 342 CD1 ILE A 70 -6.464 -26.949 -2.511 1.00 1.00 C ATOM 0 H ILE A 70 -5.406 -24.028 -4.520 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.386 -26.335 -6.102 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.478 -27.441 -3.905 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -4.799 -25.712 -1.927 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.885 -24.951 -3.072 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -2.716 -25.986 -2.815 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.460 -26.112 -4.571 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.192 -24.644 -3.883 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -7.092 -26.607 -1.689 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -7.080 -27.111 -3.396 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -5.978 -27.884 -2.232 1.00 1.00 H new ATOM 354 N HIS A 71 -7.470 -25.993 -5.340 1.00 1.00 N ATOM 355 CA HIS A 71 -8.769 -26.665 -5.646 1.00 1.00 C ATOM 356 C HIS A 71 -8.914 -26.711 -7.169 1.00 1.00 C ATOM 357 O HIS A 71 -9.350 -27.680 -7.769 1.00 1.00 O ATOM 358 CB HIS A 71 -9.903 -25.855 -4.997 1.00 1.00 C ATOM 359 CG HIS A 71 -11.220 -26.646 -4.958 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.254 -26.197 -4.310 1.00 1.00 N ATOM 361 CD2 HIS A 71 -11.523 -27.856 -5.537 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.133 -27.142 -4.521 1.00 1.00 C ATOM 363 NE2 HIS A 71 -12.759 -28.164 -5.247 1.00 1.00 N ATOM 0 H HIS A 71 -7.516 -25.070 -4.909 1.00 1.00 H new ATOM 0 HA HIS A 71 -8.809 -27.680 -5.251 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.616 -25.576 -3.983 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -10.052 -24.929 -5.552 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -10.850 -28.454 -6.134 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.130 -27.081 -4.111 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -13.295 -28.989 -5.517 1.00 1.00 H new ATOM 371 N PHE A 72 -8.501 -25.611 -7.724 1.00 1.00 N ATOM 372 CA PHE A 72 -8.553 -25.430 -9.207 1.00 1.00 C ATOM 373 C PHE A 72 -7.461 -26.179 -9.954 1.00 1.00 C ATOM 374 O PHE A 72 -7.739 -26.856 -10.922 1.00 1.00 O ATOM 375 CB PHE A 72 -8.466 -23.911 -9.534 1.00 1.00 C ATOM 376 CG PHE A 72 -9.903 -23.380 -9.689 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.733 -23.219 -8.590 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.389 -23.065 -10.944 1.00 1.00 C ATOM 379 CE1 PHE A 72 -12.025 -22.754 -8.748 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.679 -22.602 -11.101 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.497 -22.446 -10.006 1.00 1.00 C ATOM 0 H PHE A 72 -8.123 -24.815 -7.210 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.498 -25.853 -9.547 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.946 -23.378 -8.738 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.898 -23.749 -10.450 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.367 -23.459 -7.603 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.753 -23.182 -11.809 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.664 -22.632 -7.886 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -12.048 -22.361 -12.087 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.506 -22.083 -10.132 1.00 1.00 H new ATOM 391 N ARG A 73 -6.249 -26.049 -9.494 1.00 1.00 N ATOM 392 CA ARG A 73 -5.120 -26.757 -10.185 1.00 1.00 C ATOM 393 C ARG A 73 -5.393 -28.257 -10.226 1.00 1.00 C ATOM 394 O ARG A 73 -5.113 -28.893 -11.224 1.00 1.00 O ATOM 395 CB ARG A 73 -3.808 -26.478 -9.430 1.00 1.00 C ATOM 396 CG ARG A 73 -2.572 -27.161 -10.080 1.00 1.00 C ATOM 397 CD ARG A 73 -2.295 -26.649 -11.523 1.00 1.00 C ATOM 398 NE ARG A 73 -3.103 -27.432 -12.513 1.00 1.00 N ATOM 399 CZ ARG A 73 -2.954 -27.231 -13.797 1.00 1.00 C ATOM 400 NH1 ARG A 73 -1.750 -27.175 -14.294 1.00 1.00 N ATOM 401 NH2 ARG A 73 -4.013 -27.094 -14.545 1.00 1.00 N ATOM 0 H ARG A 73 -5.986 -25.492 -8.681 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.033 -26.391 -11.208 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.641 -25.402 -9.390 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -3.907 -26.824 -8.401 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -1.694 -26.981 -9.460 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.729 -28.239 -10.105 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -2.544 -25.590 -11.595 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -1.234 -26.743 -11.753 1.00 1.00 H new ATOM 0 HE ARG A 73 -3.774 -28.126 -12.183 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -0.941 -27.287 -13.684 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -1.617 -27.019 -15.293 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -4.942 -27.144 -14.127 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -3.912 -26.937 -15.548 1.00 1.00 H new ATOM 415 N ILE A 74 -5.918 -28.791 -9.155 1.00 1.00 N ATOM 416 CA ILE A 74 -6.212 -30.249 -9.140 1.00 1.00 C ATOM 417 C ILE A 74 -7.508 -30.517 -9.924 1.00 1.00 C ATOM 418 O ILE A 74 -7.574 -31.461 -10.688 1.00 1.00 O ATOM 419 CB ILE A 74 -6.331 -30.685 -7.660 1.00 1.00 C ATOM 420 CG1 ILE A 74 -4.999 -30.299 -6.945 1.00 1.00 C ATOM 421 CG2 ILE A 74 -6.533 -32.218 -7.610 1.00 1.00 C ATOM 422 CD1 ILE A 74 -5.044 -30.680 -5.451 1.00 1.00 C ATOM 0 H ILE A 74 -6.153 -28.286 -8.301 1.00 1.00 H new ATOM 0 HA ILE A 74 -5.420 -30.824 -9.619 1.00 1.00 H new ATOM 0 HB ILE A 74 -7.174 -30.198 -7.169 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -4.163 -30.805 -7.428 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -4.825 -29.228 -7.046 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -6.619 -32.540 -6.572 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -7.443 -32.483 -8.148 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -5.680 -32.713 -8.074 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -4.104 -30.400 -4.976 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -5.866 -30.154 -4.966 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -5.194 -31.755 -5.354 1.00 1.00 H new ATOM 434 N GLY A 75 -8.499 -29.682 -9.713 1.00 1.00 N ATOM 435 CA GLY A 75 -9.803 -29.862 -10.433 1.00 1.00 C ATOM 436 C GLY A 75 -10.862 -30.468 -9.510 1.00 1.00 C ATOM 437 O GLY A 75 -11.561 -31.403 -9.843 1.00 1.00 O ATOM 0 H GLY A 75 -8.462 -28.886 -9.076 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -10.151 -28.900 -10.808 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -9.658 -30.508 -11.299 1.00 1.00 H new HETATM 441 N NH2 A 76 -11.020 -29.965 -8.325 1.00 1.00 N TER 444 NH2 A 76