USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 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 Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 65 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 66 GLN :FLIP amide:sc= -1.41 F(o=-3.4!,f=-1.4) USER MOD Single : A 71 HIS :FLIP no HE2:sc= -0.0737 F(o=-0.62,f=-0.074) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 6.248 2.942 6.428 1.00 1.00 C HETATM 2 O ACE A 50A 5.317 2.368 6.957 1.00 1.00 O HETATM 3 CH3 ACE A 50A 7.657 2.366 6.497 1.00 1.00 C HETATM 0 H1 ACE A 50A 8.021 2.173 5.488 1.00 1.00 H new HETATM 0 H2 ACE A 50A 8.317 3.078 6.991 1.00 1.00 H new HETATM 0 H3 ACE A 50A 7.642 1.434 7.061 1.00 1.00 H new ATOM 7 N TYR A 50 6.106 4.060 5.773 1.00 1.00 N ATOM 8 CA TYR A 50 4.759 4.702 5.652 1.00 1.00 C ATOM 9 C TYR A 50 3.854 3.974 4.633 1.00 1.00 C ATOM 10 O TYR A 50 3.378 4.575 3.690 1.00 1.00 O ATOM 11 CB TYR A 50 4.967 6.183 5.236 1.00 1.00 C ATOM 12 CG TYR A 50 5.830 6.902 6.285 1.00 1.00 C ATOM 13 CD1 TYR A 50 5.326 7.169 7.544 1.00 1.00 C ATOM 14 CD2 TYR A 50 7.123 7.293 5.988 1.00 1.00 C ATOM 15 CE1 TYR A 50 6.101 7.812 8.486 1.00 1.00 C ATOM 16 CE2 TYR A 50 7.895 7.937 6.933 1.00 1.00 C ATOM 17 CZ TYR A 50 7.386 8.199 8.186 1.00 1.00 C ATOM 18 OH TYR A 50 8.152 8.841 9.134 1.00 1.00 O ATOM 0 H TYR A 50 6.866 4.562 5.313 1.00 1.00 H new ATOM 0 HA TYR A 50 4.250 4.641 6.614 1.00 1.00 H new ATOM 0 HB2 TYR A 50 5.449 6.232 4.260 1.00 1.00 H new ATOM 0 HB3 TYR A 50 4.003 6.682 5.141 1.00 1.00 H new ATOM 0 HD1 TYR A 50 4.318 6.872 7.792 1.00 1.00 H new ATOM 0 HD2 TYR A 50 7.532 7.093 5.009 1.00 1.00 H new ATOM 0 HE1 TYR A 50 5.696 8.013 9.467 1.00 1.00 H new ATOM 0 HE2 TYR A 50 8.903 8.237 6.689 1.00 1.00 H new ATOM 0 HH TYR A 50 9.034 9.044 8.759 1.00 1.00 H new ATOM 28 N GLY A 51 3.636 2.698 4.839 1.00 1.00 N ATOM 29 CA GLY A 51 2.761 1.938 3.882 1.00 1.00 C ATOM 30 C GLY A 51 2.978 0.428 3.834 1.00 1.00 C ATOM 31 O GLY A 51 2.786 -0.188 2.805 1.00 1.00 O ATOM 0 H GLY A 51 4.017 2.154 5.613 1.00 1.00 H new ATOM 0 HA2 GLY A 51 1.720 2.128 4.143 1.00 1.00 H new ATOM 0 HA3 GLY A 51 2.917 2.340 2.881 1.00 1.00 H new ATOM 35 N ASP A 52 3.354 -0.173 4.930 1.00 1.00 N ATOM 36 CA ASP A 52 3.581 -1.661 4.918 1.00 1.00 C ATOM 37 C ASP A 52 2.238 -2.379 5.119 1.00 1.00 C ATOM 38 O ASP A 52 2.158 -3.493 5.599 1.00 1.00 O ATOM 39 CB ASP A 52 4.559 -2.037 6.055 1.00 1.00 C ATOM 40 CG ASP A 52 4.810 -3.564 6.053 1.00 1.00 C ATOM 41 OD1 ASP A 52 5.125 -4.059 4.980 1.00 1.00 O ATOM 42 OD2 ASP A 52 4.680 -4.158 7.111 1.00 1.00 O ATOM 0 H ASP A 52 3.514 0.288 5.826 1.00 1.00 H new ATOM 0 HA ASP A 52 4.010 -1.965 3.963 1.00 1.00 H new ATOM 0 HB2 ASP A 52 5.502 -1.505 5.926 1.00 1.00 H new ATOM 0 HB3 ASP A 52 4.148 -1.729 7.016 1.00 1.00 H new ATOM 47 N THR A 53 1.194 -1.716 4.713 1.00 1.00 N ATOM 48 CA THR A 53 -0.186 -2.238 4.838 1.00 1.00 C ATOM 49 C THR A 53 -0.321 -3.522 4.081 1.00 1.00 C ATOM 50 O THR A 53 -1.133 -4.393 4.346 1.00 1.00 O ATOM 51 CB THR A 53 -1.129 -1.134 4.301 1.00 1.00 C ATOM 52 OG1 THR A 53 -0.463 0.091 4.618 1.00 1.00 O ATOM 53 CG2 THR A 53 -2.429 -1.088 5.112 1.00 1.00 C ATOM 0 H THR A 53 1.249 -0.793 4.281 1.00 1.00 H new ATOM 0 HA THR A 53 -0.443 -2.467 5.872 1.00 1.00 H new ATOM 0 HB THR A 53 -1.347 -1.301 3.246 1.00 1.00 H new ATOM 0 HG1 THR A 53 -1.002 0.847 4.305 1.00 1.00 H new ATOM 0 HG21 THR A 53 -3.077 -0.305 4.717 1.00 1.00 H new ATOM 0 HG22 THR A 53 -2.937 -2.050 5.040 1.00 1.00 H new ATOM 0 HG23 THR A 53 -2.199 -0.876 6.156 1.00 1.00 H new ATOM 61 N TRP A 54 0.550 -3.575 3.133 1.00 1.00 N ATOM 62 CA TRP A 54 0.582 -4.753 2.266 1.00 1.00 C ATOM 63 C TRP A 54 0.866 -6.043 3.031 1.00 1.00 C ATOM 64 O TRP A 54 0.537 -7.116 2.563 1.00 1.00 O ATOM 65 CB TRP A 54 1.634 -4.533 1.180 1.00 1.00 C ATOM 66 CG TRP A 54 1.132 -3.389 0.298 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.462 -2.058 0.365 1.00 1.00 C ATOM 68 CD2 TRP A 54 0.241 -3.495 -0.741 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.839 -1.368 -0.553 1.00 1.00 N ATOM 70 CE2 TRP A 54 0.095 -2.202 -1.237 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.463 -4.548 -1.317 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -0.757 -1.965 -2.315 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.315 -4.313 -2.394 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.463 -3.019 -2.895 1.00 1.00 C ATOM 0 H TRP A 54 1.239 -2.853 2.924 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.406 -4.874 1.822 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.599 -4.285 1.622 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.777 -5.440 0.592 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.148 -1.636 1.084 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.917 -0.363 -0.709 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.349 -5.549 -0.929 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -0.871 -0.963 -2.702 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -1.860 -5.131 -2.841 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.123 -2.834 -3.730 1.00 1.00 H new ATOM 85 N ALA A 55 1.463 -5.921 4.188 1.00 1.00 N ATOM 86 CA ALA A 55 1.757 -7.162 4.975 1.00 1.00 C ATOM 87 C ALA A 55 0.424 -7.839 5.330 1.00 1.00 C ATOM 88 O ALA A 55 0.331 -9.047 5.464 1.00 1.00 O ATOM 89 CB ALA A 55 2.516 -6.778 6.253 1.00 1.00 C ATOM 0 H ALA A 55 1.754 -5.042 4.616 1.00 1.00 H new ATOM 0 HA ALA A 55 2.371 -7.850 4.394 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.733 -7.676 6.831 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.450 -6.283 5.987 1.00 1.00 H new ATOM 0 HB3 ALA A 55 1.904 -6.102 6.850 1.00 1.00 H new ATOM 95 N GLY A 56 -0.584 -7.014 5.456 1.00 1.00 N ATOM 96 CA GLY A 56 -1.933 -7.542 5.801 1.00 1.00 C ATOM 97 C GLY A 56 -2.409 -8.239 4.543 1.00 1.00 C ATOM 98 O GLY A 56 -2.810 -9.384 4.563 1.00 1.00 O ATOM 0 H GLY A 56 -0.529 -6.003 5.335 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.884 -8.234 6.642 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.611 -6.738 6.089 1.00 1.00 H new ATOM 102 N VAL A 57 -2.333 -7.507 3.466 1.00 1.00 N ATOM 103 CA VAL A 57 -2.759 -8.035 2.147 1.00 1.00 C ATOM 104 C VAL A 57 -2.136 -9.422 1.893 1.00 1.00 C ATOM 105 O VAL A 57 -2.825 -10.370 1.539 1.00 1.00 O ATOM 106 CB VAL A 57 -2.321 -6.983 1.103 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.676 -7.471 -0.306 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.056 -5.637 1.358 1.00 1.00 C ATOM 0 H VAL A 57 -1.987 -6.548 3.448 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.837 -8.186 2.093 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.244 -6.838 1.190 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.365 -6.726 -1.038 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.163 -8.412 -0.505 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.753 -7.623 -0.378 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.740 -4.903 0.616 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.132 -5.790 1.281 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.812 -5.273 2.356 1.00 1.00 H new ATOM 118 N GLU A 58 -0.846 -9.518 2.085 1.00 1.00 N ATOM 119 CA GLU A 58 -0.213 -10.848 1.845 1.00 1.00 C ATOM 120 C GLU A 58 -0.761 -11.943 2.748 1.00 1.00 C ATOM 121 O GLU A 58 -0.657 -13.105 2.414 1.00 1.00 O ATOM 122 CB GLU A 58 1.317 -10.784 2.065 1.00 1.00 C ATOM 123 CG GLU A 58 2.013 -10.762 0.694 1.00 1.00 C ATOM 124 CD GLU A 58 3.469 -11.217 0.872 1.00 1.00 C ATOM 125 OE1 GLU A 58 4.232 -10.381 1.330 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.739 -12.362 0.544 1.00 1.00 O ATOM 0 H GLU A 58 -0.225 -8.767 2.385 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.449 -11.094 0.810 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.579 -9.893 2.636 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.652 -11.644 2.645 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.494 -11.420 -0.003 1.00 1.00 H new ATOM 0 HG3 GLU A 58 1.980 -9.758 0.270 1.00 1.00 H new ATOM 133 N ALA A 59 -1.342 -11.582 3.854 1.00 1.00 N ATOM 134 CA ALA A 59 -1.879 -12.655 4.748 1.00 1.00 C ATOM 135 C ALA A 59 -3.160 -13.196 4.124 1.00 1.00 C ATOM 136 O ALA A 59 -3.579 -14.307 4.375 1.00 1.00 O ATOM 137 CB ALA A 59 -2.161 -12.049 6.136 1.00 1.00 C ATOM 0 H ALA A 59 -1.469 -10.623 4.176 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.163 -13.469 4.862 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.553 -12.822 6.797 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.237 -11.649 6.553 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.893 -11.247 6.041 1.00 1.00 H new ATOM 143 N ILE A 60 -3.733 -12.360 3.309 1.00 1.00 N ATOM 144 CA ILE A 60 -4.994 -12.736 2.623 1.00 1.00 C ATOM 145 C ILE A 60 -4.630 -13.577 1.410 1.00 1.00 C ATOM 146 O ILE A 60 -5.061 -14.707 1.274 1.00 1.00 O ATOM 147 CB ILE A 60 -5.738 -11.443 2.186 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.647 -10.392 3.326 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.219 -11.798 1.909 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.257 -9.058 2.907 1.00 1.00 C ATOM 0 H ILE A 60 -3.380 -11.429 3.088 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.648 -13.306 3.283 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.286 -11.029 1.285 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.162 -10.767 4.210 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.603 -10.245 3.604 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.757 -10.901 1.601 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.272 -12.544 1.116 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.673 -12.199 2.815 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.176 -8.347 3.729 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.724 -8.671 2.038 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.307 -9.202 2.654 1.00 1.00 H new ATOM 162 N ILE A 61 -3.821 -13.004 0.559 1.00 1.00 N ATOM 163 CA ILE A 61 -3.418 -13.742 -0.663 1.00 1.00 C ATOM 164 C ILE A 61 -2.785 -15.087 -0.301 1.00 1.00 C ATOM 165 O ILE A 61 -3.042 -16.062 -0.985 1.00 1.00 O ATOM 166 CB ILE A 61 -2.470 -12.804 -1.469 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.103 -12.704 -0.856 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.109 -11.406 -1.668 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.262 -13.839 -1.415 1.00 1.00 C ATOM 0 H ILE A 61 -3.428 -12.068 0.659 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.277 -13.994 -1.285 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.334 -13.256 -2.452 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.649 -11.741 -1.089 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.165 -12.773 0.230 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.427 -10.771 -2.233 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.046 -11.509 -2.215 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.304 -10.953 -0.696 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.740 -13.794 -0.988 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.723 -14.793 -1.160 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.199 -13.745 -2.499 1.00 1.00 H new ATOM 181 N ARG A 62 -1.994 -15.134 0.751 1.00 1.00 N ATOM 182 CA ARG A 62 -1.355 -16.434 1.121 1.00 1.00 C ATOM 183 C ARG A 62 -2.407 -17.521 1.331 1.00 1.00 C ATOM 184 O ARG A 62 -2.119 -18.680 1.118 1.00 1.00 O ATOM 185 CB ARG A 62 -0.503 -16.200 2.404 1.00 1.00 C ATOM 186 CG ARG A 62 0.506 -17.357 2.628 1.00 1.00 C ATOM 187 CD ARG A 62 -0.072 -18.498 3.503 1.00 1.00 C ATOM 188 NE ARG A 62 0.809 -19.700 3.361 1.00 1.00 N ATOM 189 CZ ARG A 62 1.813 -19.906 4.171 1.00 1.00 C ATOM 190 NH1 ARG A 62 2.925 -19.265 3.968 1.00 1.00 N ATOM 191 NH2 ARG A 62 1.671 -20.747 5.156 1.00 1.00 N ATOM 0 H ARG A 62 -1.769 -14.344 1.355 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.711 -16.782 0.314 1.00 1.00 H new ATOM 0 HB2 ARG A 62 0.035 -15.256 2.319 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -1.160 -16.115 3.269 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.806 -17.763 1.662 1.00 1.00 H new ATOM 0 HG3 ARG A 62 1.405 -16.962 3.101 1.00 1.00 H new ATOM 0 HD2 ARG A 62 -0.122 -18.187 4.546 1.00 1.00 H new ATOM 0 HD3 ARG A 62 -1.089 -18.735 3.192 1.00 1.00 H new ATOM 0 HE ARG A 62 0.622 -20.372 2.617 1.00 1.00 H new ATOM 0 HH11 ARG A 62 3.003 -18.614 3.187 1.00 1.00 H new ATOM 0 HH12 ARG A 62 3.720 -19.413 4.590 1.00 1.00 H new ATOM 0 HH21 ARG A 62 0.785 -21.234 5.287 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.446 -20.918 5.796 1.00 1.00 H new ATOM 205 N ILE A 63 -3.601 -17.161 1.726 1.00 1.00 N ATOM 206 CA ILE A 63 -4.645 -18.215 1.934 1.00 1.00 C ATOM 207 C ILE A 63 -5.778 -18.029 0.924 1.00 1.00 C ATOM 208 O ILE A 63 -6.893 -18.482 1.102 1.00 1.00 O ATOM 209 CB ILE A 63 -5.083 -18.082 3.416 1.00 1.00 C ATOM 210 CG1 ILE A 63 -6.073 -19.186 3.741 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.756 -16.732 3.684 1.00 1.00 C ATOM 212 CD1 ILE A 63 -5.947 -19.548 5.208 1.00 1.00 C ATOM 0 H ILE A 63 -3.897 -16.203 1.911 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.282 -19.228 1.760 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.192 -18.157 4.040 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.089 -18.857 3.520 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -5.879 -20.060 3.120 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.050 -16.674 4.732 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.058 -15.926 3.457 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.640 -16.634 3.053 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -6.655 -20.341 5.449 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -4.933 -19.893 5.412 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.162 -18.671 5.819 1.00 1.00 H new ATOM 224 N LEU A 64 -5.423 -17.350 -0.132 1.00 1.00 N ATOM 225 CA LEU A 64 -6.391 -17.079 -1.219 1.00 1.00 C ATOM 226 C LEU A 64 -6.195 -18.176 -2.263 1.00 1.00 C ATOM 227 O LEU A 64 -6.683 -19.279 -2.102 1.00 1.00 O ATOM 228 CB LEU A 64 -6.080 -15.658 -1.751 1.00 1.00 C ATOM 229 CG LEU A 64 -7.080 -15.199 -2.828 1.00 1.00 C ATOM 230 CD1 LEU A 64 -8.453 -14.906 -2.184 1.00 1.00 C ATOM 231 CD2 LEU A 64 -6.554 -13.923 -3.499 1.00 1.00 C ATOM 0 H LEU A 64 -4.489 -16.969 -0.285 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.435 -17.096 -0.908 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -6.095 -14.952 -0.921 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.072 -15.641 -2.165 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.193 -15.989 -3.570 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -9.154 -14.582 -2.953 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -8.831 -15.810 -1.706 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -8.344 -14.119 -1.438 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -7.260 -13.596 -4.262 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -6.439 -13.139 -2.750 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -5.588 -14.127 -3.962 1.00 1.00 H new ATOM 243 N GLN A 65 -5.475 -17.897 -3.312 1.00 1.00 N ATOM 244 CA GLN A 65 -5.297 -18.968 -4.322 1.00 1.00 C ATOM 245 C GLN A 65 -4.507 -20.165 -3.821 1.00 1.00 C ATOM 246 O GLN A 65 -4.316 -21.112 -4.560 1.00 1.00 O ATOM 247 CB GLN A 65 -4.593 -18.396 -5.568 1.00 1.00 C ATOM 248 CG GLN A 65 -3.163 -17.901 -5.215 1.00 1.00 C ATOM 249 CD GLN A 65 -2.376 -17.554 -6.484 1.00 1.00 C ATOM 250 OE1 GLN A 65 -2.793 -17.773 -7.603 1.00 1.00 O ATOM 251 NE2 GLN A 65 -1.209 -17.002 -6.355 1.00 1.00 N ATOM 0 H GLN A 65 -5.018 -17.007 -3.509 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.299 -19.325 -4.559 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -4.537 -19.161 -6.343 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.178 -17.571 -5.975 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -3.226 -17.024 -4.570 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -2.635 -18.672 -4.654 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -0.837 -16.808 -5.425 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -0.664 -16.762 -7.183 1.00 1.00 H new ATOM 260 N GLN A 66 -4.078 -20.130 -2.588 1.00 1.00 N ATOM 261 CA GLN A 66 -3.296 -21.308 -2.119 1.00 1.00 C ATOM 262 C GLN A 66 -4.240 -22.489 -2.021 1.00 1.00 C ATOM 263 O GLN A 66 -3.857 -23.594 -2.338 1.00 1.00 O ATOM 264 CB GLN A 66 -2.653 -20.992 -0.742 1.00 1.00 C ATOM 265 CG GLN A 66 -1.169 -20.497 -0.928 1.00 1.00 C ATOM 266 CD GLN A 66 -1.077 -19.178 -1.710 1.00 1.00 C ATOM 267 OE1 GLN A 66 -1.965 -18.266 -1.481 1.00 1.00 O flip ATOM 268 NE2 GLN A 66 -0.207 -18.955 -2.527 1.00 1.00 N flip ATOM 0 H GLN A 66 -4.225 -19.378 -1.915 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.492 -21.543 -2.817 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.236 -20.228 -0.228 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -2.670 -21.882 -0.113 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -0.708 -20.367 0.051 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -0.597 -21.264 -1.450 1.00 1.00 H new ATOM 0 HE21 GLN A 66 0.503 -19.661 -2.722 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -0.186 -18.061 -3.018 1.00 1.00 H new ATOM 277 N LEU A 67 -5.455 -22.238 -1.607 1.00 1.00 N ATOM 278 CA LEU A 67 -6.416 -23.378 -1.492 1.00 1.00 C ATOM 279 C LEU A 67 -7.110 -23.626 -2.822 1.00 1.00 C ATOM 280 O LEU A 67 -7.583 -24.705 -3.124 1.00 1.00 O ATOM 281 CB LEU A 67 -7.420 -23.035 -0.358 1.00 1.00 C ATOM 282 CG LEU A 67 -8.245 -21.724 -0.565 1.00 1.00 C ATOM 283 CD1 LEU A 67 -9.461 -21.953 -1.503 1.00 1.00 C ATOM 284 CD2 LEU A 67 -8.791 -21.269 0.804 1.00 1.00 C ATOM 0 H LEU A 67 -5.818 -21.320 -1.350 1.00 1.00 H new ATOM 0 HA LEU A 67 -5.897 -24.303 -1.242 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.115 -23.867 -0.247 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -6.869 -22.953 0.579 1.00 1.00 H new ATOM 0 HG LEU A 67 -7.588 -20.979 -1.013 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -10.010 -21.019 -1.622 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.110 -22.295 -2.477 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -10.118 -22.707 -1.069 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -9.370 -20.354 0.679 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -9.430 -22.049 1.218 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -7.959 -21.082 1.483 1.00 1.00 H new ATOM 296 N LEU A 68 -7.128 -22.594 -3.607 1.00 1.00 N ATOM 297 CA LEU A 68 -7.766 -22.659 -4.937 1.00 1.00 C ATOM 298 C LEU A 68 -6.812 -23.350 -5.826 1.00 1.00 C ATOM 299 O LEU A 68 -7.217 -23.981 -6.768 1.00 1.00 O ATOM 300 CB LEU A 68 -8.030 -21.273 -5.521 1.00 1.00 C ATOM 301 CG LEU A 68 -9.232 -20.558 -4.847 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.332 -19.089 -5.343 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.550 -21.286 -5.213 1.00 1.00 C ATOM 0 H LEU A 68 -6.718 -21.689 -3.375 1.00 1.00 H new ATOM 0 HA LEU A 68 -8.724 -23.171 -4.848 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.137 -20.659 -5.407 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.220 -21.364 -6.590 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.079 -20.574 -3.768 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.179 -18.600 -4.862 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.415 -18.557 -5.091 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.472 -19.079 -6.424 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.390 -20.780 -4.737 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -10.684 -21.273 -6.295 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.504 -22.318 -4.865 1.00 1.00 H new ATOM 315 N PHE A 69 -5.557 -23.262 -5.535 1.00 1.00 N ATOM 316 CA PHE A 69 -4.598 -23.933 -6.408 1.00 1.00 C ATOM 317 C PHE A 69 -4.968 -25.361 -6.430 1.00 1.00 C ATOM 318 O PHE A 69 -4.991 -25.937 -7.493 1.00 1.00 O ATOM 319 CB PHE A 69 -3.195 -23.725 -5.844 1.00 1.00 C ATOM 320 CG PHE A 69 -2.195 -24.655 -6.538 1.00 1.00 C ATOM 321 CD1 PHE A 69 -1.806 -24.395 -7.831 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.681 -25.758 -5.881 1.00 1.00 C ATOM 323 CE1 PHE A 69 -0.912 -25.223 -8.473 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.786 -26.591 -6.521 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.402 -26.323 -7.818 1.00 1.00 C ATOM 0 H PHE A 69 -5.164 -22.760 -4.739 1.00 1.00 H new ATOM 0 HA PHE A 69 -4.610 -23.536 -7.423 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -2.891 -22.687 -5.982 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.196 -23.917 -4.771 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -2.205 -23.534 -8.347 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -1.981 -25.968 -4.865 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -0.611 -25.011 -9.488 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.387 -27.452 -6.006 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.298 -26.975 -8.320 1.00 1.00 H new ATOM 335 N ILE A 70 -5.290 -25.900 -5.290 1.00 1.00 N ATOM 336 CA ILE A 70 -5.635 -27.333 -5.385 1.00 1.00 C ATOM 337 C ILE A 70 -7.107 -27.540 -5.630 1.00 1.00 C ATOM 338 O ILE A 70 -7.519 -28.579 -6.105 1.00 1.00 O ATOM 339 CB ILE A 70 -5.211 -28.064 -4.106 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.478 -27.210 -2.873 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.727 -28.501 -4.224 1.00 1.00 C ATOM 342 CD1 ILE A 70 -4.316 -26.291 -2.504 1.00 1.00 C ATOM 0 H ILE A 70 -5.328 -25.455 -4.373 1.00 1.00 H new ATOM 0 HA ILE A 70 -5.094 -27.745 -6.237 1.00 1.00 H new ATOM 0 HB ILE A 70 -5.813 -28.965 -3.986 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -6.368 -26.605 -3.046 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.696 -27.864 -2.028 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.427 -29.021 -3.314 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.611 -29.169 -5.078 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.099 -27.621 -4.363 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -4.576 -25.713 -1.617 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -3.429 -26.890 -2.299 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -4.112 -25.612 -3.332 1.00 1.00 H new ATOM 354 N HIS A 71 -7.871 -26.536 -5.308 1.00 1.00 N ATOM 355 CA HIS A 71 -9.334 -26.672 -5.519 1.00 1.00 C ATOM 356 C HIS A 71 -9.658 -26.302 -6.975 1.00 1.00 C ATOM 357 O HIS A 71 -10.758 -26.511 -7.437 1.00 1.00 O ATOM 358 CB HIS A 71 -9.997 -25.756 -4.477 1.00 1.00 C ATOM 359 CG HIS A 71 -11.500 -26.026 -4.358 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.476 -25.733 -5.273 1.00 1.00 N flip ATOM 361 CD2 HIS A 71 -12.020 -26.589 -3.309 1.00 1.00 C flip ATOM 362 CE1 HIS A 71 -13.628 -26.120 -4.795 1.00 1.00 C flip ATOM 363 NE2 HIS A 71 -13.287 -26.617 -3.632 1.00 1.00 N flip ATOM 0 H HIS A 71 -7.555 -25.648 -4.917 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.709 -27.686 -5.380 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.523 -25.906 -3.507 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.835 -24.714 -4.753 1.00 1.00 H new ATOM 0 HD1 HIS A 71 -12.328 -25.286 -6.178 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -11.535 -26.940 -2.410 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.608 -26.049 -5.243 1.00 1.00 H new ATOM 371 N PHE A 72 -8.692 -25.763 -7.673 1.00 1.00 N ATOM 372 CA PHE A 72 -8.907 -25.374 -9.105 1.00 1.00 C ATOM 373 C PHE A 72 -8.095 -26.341 -9.966 1.00 1.00 C ATOM 374 O PHE A 72 -8.611 -26.893 -10.918 1.00 1.00 O ATOM 375 CB PHE A 72 -8.429 -23.907 -9.355 1.00 1.00 C ATOM 376 CG PHE A 72 -9.505 -23.119 -10.107 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.535 -22.556 -9.380 1.00 1.00 C ATOM 378 CD2 PHE A 72 -9.467 -22.942 -11.475 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.518 -21.822 -9.999 1.00 1.00 C ATOM 380 CE2 PHE A 72 -10.454 -22.206 -12.102 1.00 1.00 C ATOM 381 CZ PHE A 72 -11.480 -21.644 -11.367 1.00 1.00 C ATOM 0 H PHE A 72 -7.757 -25.573 -7.313 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.967 -25.424 -9.355 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -8.211 -23.421 -8.404 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.503 -23.912 -9.930 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.569 -22.695 -8.309 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -8.667 -23.378 -12.055 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.317 -21.386 -9.417 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -10.423 -22.069 -13.173 1.00 1.00 H new ATOM 0 HZ PHE A 72 -12.249 -21.068 -11.861 1.00 1.00 H new ATOM 391 N ARG A 73 -6.849 -26.536 -9.610 1.00 1.00 N ATOM 392 CA ARG A 73 -5.975 -27.474 -10.407 1.00 1.00 C ATOM 393 C ARG A 73 -6.632 -28.815 -10.756 1.00 1.00 C ATOM 394 O ARG A 73 -6.397 -29.360 -11.814 1.00 1.00 O ATOM 395 CB ARG A 73 -4.688 -27.756 -9.614 1.00 1.00 C ATOM 396 CG ARG A 73 -3.679 -26.594 -9.803 1.00 1.00 C ATOM 397 CD ARG A 73 -2.873 -26.798 -11.097 1.00 1.00 C ATOM 398 NE ARG A 73 -2.031 -28.013 -10.893 1.00 1.00 N ATOM 399 CZ ARG A 73 -1.380 -28.545 -11.889 1.00 1.00 C ATOM 400 NH1 ARG A 73 -0.268 -27.992 -12.272 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.866 -29.609 -12.463 1.00 1.00 N ATOM 0 H ARG A 73 -6.396 -26.094 -8.810 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.778 -26.968 -11.352 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.922 -27.876 -8.556 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.243 -28.693 -9.950 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -4.211 -25.643 -9.843 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -3.004 -26.546 -8.949 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.538 -26.928 -11.951 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -2.251 -25.928 -11.307 1.00 1.00 H new ATOM 0 HE ARG A 73 -1.964 -28.431 -9.965 1.00 1.00 H new ATOM 0 HH11 ARG A 73 0.078 -27.159 -11.795 1.00 1.00 H new ATOM 0 HH12 ARG A 73 0.259 -28.391 -13.049 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -2.742 -30.012 -12.131 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -1.370 -30.039 -13.244 1.00 1.00 H new ATOM 415 N ILE A 74 -7.435 -29.313 -9.859 1.00 1.00 N ATOM 416 CA ILE A 74 -8.122 -30.618 -10.098 1.00 1.00 C ATOM 417 C ILE A 74 -9.405 -30.480 -10.943 1.00 1.00 C ATOM 418 O ILE A 74 -9.877 -31.440 -11.523 1.00 1.00 O ATOM 419 CB ILE A 74 -8.415 -31.216 -8.693 1.00 1.00 C ATOM 420 CG1 ILE A 74 -7.068 -31.250 -7.902 1.00 1.00 C ATOM 421 CG2 ILE A 74 -8.950 -32.652 -8.850 1.00 1.00 C ATOM 422 CD1 ILE A 74 -7.243 -31.860 -6.493 1.00 1.00 C ATOM 0 H ILE A 74 -7.648 -28.872 -8.964 1.00 1.00 H new ATOM 0 HA ILE A 74 -7.483 -31.277 -10.686 1.00 1.00 H new ATOM 0 HB ILE A 74 -9.157 -30.615 -8.166 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -6.334 -31.830 -8.460 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -6.673 -30.238 -7.813 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -9.156 -33.073 -7.866 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -9.868 -32.636 -9.437 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -8.205 -33.264 -9.358 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -6.283 -31.865 -5.977 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -7.957 -31.264 -5.925 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -7.612 -32.882 -6.582 1.00 1.00 H new ATOM 434 N GLY A 75 -9.930 -29.288 -10.990 1.00 1.00 N ATOM 435 CA GLY A 75 -11.186 -29.026 -11.774 1.00 1.00 C ATOM 436 C GLY A 75 -10.897 -28.469 -13.164 1.00 1.00 C ATOM 437 O GLY A 75 -11.553 -28.783 -14.136 1.00 1.00 O ATOM 0 H GLY A 75 -9.544 -28.471 -10.517 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -11.753 -29.952 -11.867 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -11.813 -28.322 -11.226 1.00 1.00 H new HETATM 441 N NH2 A 76 -9.918 -27.632 -13.310 1.00 1.00 N TER 444 NH2 A 76