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 Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0423 USER MOD Single : A 65 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.092) USER MOD Single : A 66 GLN : amide:sc= -0.492 X(o=-0.49,f=-0.25) USER MOD Single : A 71 HIS : no HD1:sc= -0.23 X(o=-0.23,f=0.018) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 8.252 1.901 5.434 1.00 1.00 C HETATM 2 O ACE A 50A 8.085 2.254 4.287 1.00 1.00 O HETATM 3 CH3 ACE A 50A 9.346 0.895 5.779 1.00 1.00 C HETATM 0 H1 ACE A 50A 10.049 1.347 6.478 1.00 1.00 H new HETATM 0 H2 ACE A 50A 8.898 0.012 6.235 1.00 1.00 H new HETATM 0 H3 ACE A 50A 9.874 0.606 4.870 1.00 1.00 H new ATOM 7 N TYR A 50 7.535 2.332 6.441 1.00 1.00 N ATOM 8 CA TYR A 50 6.421 3.325 6.269 1.00 1.00 C ATOM 9 C TYR A 50 5.491 2.961 5.081 1.00 1.00 C ATOM 10 O TYR A 50 5.319 3.707 4.138 1.00 1.00 O ATOM 11 CB TYR A 50 7.058 4.734 6.065 1.00 1.00 C ATOM 12 CG TYR A 50 5.958 5.801 6.198 1.00 1.00 C ATOM 13 CD1 TYR A 50 5.462 6.137 7.444 1.00 1.00 C ATOM 14 CD2 TYR A 50 5.443 6.434 5.084 1.00 1.00 C ATOM 15 CE1 TYR A 50 4.470 7.086 7.567 1.00 1.00 C ATOM 16 CE2 TYR A 50 4.451 7.382 5.210 1.00 1.00 C ATOM 17 CZ TYR A 50 3.960 7.713 6.453 1.00 1.00 C ATOM 18 OH TYR A 50 2.968 8.658 6.591 1.00 1.00 O ATOM 0 H TYR A 50 7.677 2.030 7.405 1.00 1.00 H new ATOM 0 HA TYR A 50 5.793 3.316 7.160 1.00 1.00 H new ATOM 0 HB2 TYR A 50 7.840 4.905 6.804 1.00 1.00 H new ATOM 0 HB3 TYR A 50 7.528 4.797 5.083 1.00 1.00 H new ATOM 0 HD1 TYR A 50 5.854 5.653 8.326 1.00 1.00 H new ATOM 0 HD2 TYR A 50 5.822 6.183 4.104 1.00 1.00 H new ATOM 0 HE1 TYR A 50 4.090 7.340 8.546 1.00 1.00 H new ATOM 0 HE2 TYR A 50 4.057 7.868 4.330 1.00 1.00 H new ATOM 0 HH TYR A 50 2.721 9.004 5.708 1.00 1.00 H new ATOM 28 N GLY A 51 4.906 1.796 5.172 1.00 1.00 N ATOM 29 CA GLY A 51 3.978 1.331 4.082 1.00 1.00 C ATOM 30 C GLY A 51 4.065 -0.171 3.820 1.00 1.00 C ATOM 31 O GLY A 51 3.756 -0.650 2.747 1.00 1.00 O ATOM 0 H GLY A 51 5.025 1.144 5.947 1.00 1.00 H new ATOM 0 HA2 GLY A 51 2.954 1.588 4.351 1.00 1.00 H new ATOM 0 HA3 GLY A 51 4.210 1.868 3.162 1.00 1.00 H new ATOM 35 N ASP A 52 4.473 -0.908 4.815 1.00 1.00 N ATOM 36 CA ASP A 52 4.605 -2.395 4.680 1.00 1.00 C ATOM 37 C ASP A 52 3.253 -2.987 5.069 1.00 1.00 C ATOM 38 O ASP A 52 3.153 -3.875 5.891 1.00 1.00 O ATOM 39 CB ASP A 52 5.739 -2.897 5.632 1.00 1.00 C ATOM 40 CG ASP A 52 5.429 -2.585 7.117 1.00 1.00 C ATOM 41 OD1 ASP A 52 5.278 -1.400 7.390 1.00 1.00 O ATOM 42 OD2 ASP A 52 5.364 -3.529 7.888 1.00 1.00 O ATOM 0 H ASP A 52 4.726 -0.541 5.733 1.00 1.00 H new ATOM 0 HA ASP A 52 4.869 -2.696 3.666 1.00 1.00 H new ATOM 0 HB2 ASP A 52 5.868 -3.972 5.507 1.00 1.00 H new ATOM 0 HB3 ASP A 52 6.682 -2.428 5.352 1.00 1.00 H new ATOM 47 N THR A 53 2.232 -2.467 4.448 1.00 1.00 N ATOM 48 CA THR A 53 0.842 -2.926 4.720 1.00 1.00 C ATOM 49 C THR A 53 0.475 -4.173 3.992 1.00 1.00 C ATOM 50 O THR A 53 -0.233 -5.053 4.446 1.00 1.00 O ATOM 51 CB THR A 53 -0.083 -1.769 4.337 1.00 1.00 C ATOM 52 OG1 THR A 53 0.429 -1.400 3.057 1.00 1.00 O ATOM 53 CG2 THR A 53 0.177 -0.526 5.204 1.00 1.00 C ATOM 0 H THR A 53 2.304 -1.728 3.749 1.00 1.00 H new ATOM 0 HA THR A 53 0.747 -3.186 5.774 1.00 1.00 H new ATOM 0 HB THR A 53 -1.132 -2.057 4.414 1.00 1.00 H new ATOM 0 HG1 THR A 53 -0.094 -0.653 2.699 1.00 1.00 H new ATOM 0 HG21 THR A 53 -0.498 0.275 4.903 1.00 1.00 H new ATOM 0 HG22 THR A 53 0.005 -0.771 6.252 1.00 1.00 H new ATOM 0 HG23 THR A 53 1.209 -0.200 5.072 1.00 1.00 H new ATOM 61 N TRP A 54 1.020 -4.181 2.832 1.00 1.00 N ATOM 62 CA TRP A 54 0.793 -5.318 1.918 1.00 1.00 C ATOM 63 C TRP A 54 1.073 -6.705 2.509 1.00 1.00 C ATOM 64 O TRP A 54 0.605 -7.706 1.998 1.00 1.00 O ATOM 65 CB TRP A 54 1.645 -5.068 0.672 1.00 1.00 C ATOM 66 CG TRP A 54 1.094 -3.792 0.034 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.580 -2.510 0.118 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.027 -3.705 -0.749 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.833 -1.674 -0.558 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.144 -2.362 -1.091 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.960 -4.628 -1.203 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.201 -1.943 -1.894 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -2.018 -4.213 -2.005 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.139 -2.870 -2.351 1.00 1.00 C ATOM 0 H TRP A 54 1.622 -3.443 2.466 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.273 -5.353 1.691 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.696 -4.950 0.935 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.582 -5.909 -0.019 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.464 -2.228 0.670 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.985 -0.670 -0.652 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.864 -5.669 -0.933 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.295 -0.901 -2.163 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.744 -4.931 -2.358 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.959 -2.545 -2.974 1.00 1.00 H new ATOM 85 N ALA A 55 1.824 -6.732 3.574 1.00 1.00 N ATOM 86 CA ALA A 55 2.138 -8.046 4.214 1.00 1.00 C ATOM 87 C ALA A 55 0.823 -8.646 4.744 1.00 1.00 C ATOM 88 O ALA A 55 0.638 -9.849 4.793 1.00 1.00 O ATOM 89 CB ALA A 55 3.128 -7.807 5.366 1.00 1.00 C ATOM 0 H ALA A 55 2.231 -5.914 4.027 1.00 1.00 H new ATOM 0 HA ALA A 55 2.588 -8.737 3.501 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.367 -8.757 5.843 1.00 1.00 H new ATOM 0 HB2 ALA A 55 4.041 -7.358 4.974 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.679 -7.136 6.098 1.00 1.00 H new ATOM 95 N GLY A 56 -0.065 -7.757 5.117 1.00 1.00 N ATOM 96 CA GLY A 56 -1.388 -8.193 5.656 1.00 1.00 C ATOM 97 C GLY A 56 -2.126 -8.794 4.482 1.00 1.00 C ATOM 98 O GLY A 56 -2.622 -9.898 4.543 1.00 1.00 O ATOM 0 H GLY A 56 0.071 -6.747 5.071 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.264 -8.922 6.456 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -1.938 -7.350 6.075 1.00 1.00 H new ATOM 102 N VAL A 57 -2.166 -8.031 3.427 1.00 1.00 N ATOM 103 CA VAL A 57 -2.844 -8.461 2.181 1.00 1.00 C ATOM 104 C VAL A 57 -2.357 -9.873 1.815 1.00 1.00 C ATOM 105 O VAL A 57 -3.147 -10.776 1.617 1.00 1.00 O ATOM 106 CB VAL A 57 -2.484 -7.410 1.114 1.00 1.00 C ATOM 107 CG1 VAL A 57 -3.015 -7.838 -0.259 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.107 -6.041 1.483 1.00 1.00 C ATOM 0 H VAL A 57 -1.745 -7.103 3.379 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.928 -8.519 2.278 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.398 -7.324 1.075 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.752 -7.085 -1.002 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.572 -8.794 -0.539 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -4.099 -7.940 -0.214 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.846 -5.306 0.722 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.191 -6.138 1.538 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.723 -5.715 2.449 1.00 1.00 H new ATOM 118 N GLU A 58 -1.062 -10.026 1.739 1.00 1.00 N ATOM 119 CA GLU A 58 -0.468 -11.358 1.392 1.00 1.00 C ATOM 120 C GLU A 58 -0.967 -12.479 2.302 1.00 1.00 C ATOM 121 O GLU A 58 -1.017 -13.622 1.892 1.00 1.00 O ATOM 122 CB GLU A 58 1.082 -11.222 1.497 1.00 1.00 C ATOM 123 CG GLU A 58 1.765 -11.148 0.109 1.00 1.00 C ATOM 124 CD GLU A 58 2.259 -12.555 -0.305 1.00 1.00 C ATOM 125 OE1 GLU A 58 1.418 -13.437 -0.344 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.446 -12.682 -0.561 1.00 1.00 O ATOM 0 H GLU A 58 -0.383 -9.283 1.903 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.774 -11.631 0.382 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.327 -10.326 2.068 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.482 -12.072 2.050 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.063 -10.766 -0.632 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.604 -10.453 0.142 1.00 1.00 H new ATOM 133 N ALA A 59 -1.345 -12.142 3.501 1.00 1.00 N ATOM 134 CA ALA A 59 -1.830 -13.217 4.423 1.00 1.00 C ATOM 135 C ALA A 59 -3.191 -13.717 3.945 1.00 1.00 C ATOM 136 O ALA A 59 -3.588 -14.834 4.195 1.00 1.00 O ATOM 137 CB ALA A 59 -1.947 -12.647 5.847 1.00 1.00 C ATOM 0 H ALA A 59 -1.342 -11.195 3.881 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.126 -14.049 4.427 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.300 -13.426 6.523 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.971 -12.294 6.179 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.653 -11.817 5.850 1.00 1.00 H new ATOM 143 N ILE A 60 -3.866 -12.854 3.251 1.00 1.00 N ATOM 144 CA ILE A 60 -5.216 -13.195 2.724 1.00 1.00 C ATOM 145 C ILE A 60 -5.072 -13.996 1.436 1.00 1.00 C ATOM 146 O ILE A 60 -5.640 -15.061 1.279 1.00 1.00 O ATOM 147 CB ILE A 60 -5.989 -11.886 2.442 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.691 -10.841 3.560 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.506 -12.206 2.409 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.223 -9.481 3.148 1.00 1.00 C ATOM 0 H ILE A 60 -3.540 -11.915 3.022 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.760 -13.792 3.456 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.676 -11.469 1.485 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.154 -11.154 4.496 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.617 -10.783 3.739 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -8.066 -11.292 2.211 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.707 -12.933 1.622 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.812 -12.618 3.371 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.012 -8.755 3.933 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.740 -9.166 2.223 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.300 -9.544 2.992 1.00 1.00 H new ATOM 162 N ILE A 61 -4.292 -13.447 0.542 1.00 1.00 N ATOM 163 CA ILE A 61 -4.087 -14.134 -0.755 1.00 1.00 C ATOM 164 C ILE A 61 -3.433 -15.486 -0.464 1.00 1.00 C ATOM 165 O ILE A 61 -3.708 -16.445 -1.158 1.00 1.00 O ATOM 166 CB ILE A 61 -3.240 -13.159 -1.634 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.792 -13.160 -1.256 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.821 -11.726 -1.602 1.00 1.00 C ATOM 169 CD1 ILE A 61 -1.142 -14.279 -2.054 1.00 1.00 C ATOM 0 H ILE A 61 -3.796 -12.563 0.656 1.00 1.00 H new ATOM 0 HA ILE A 61 -5.000 -14.358 -1.307 1.00 1.00 H new ATOM 0 HB ILE A 61 -3.301 -13.529 -2.658 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -1.330 -12.200 -1.486 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.670 -13.325 -0.185 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -3.210 -11.072 -2.223 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.842 -11.739 -1.984 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.822 -11.356 -0.577 1.00 1.00 H new ATOM 0 HD11 ILE A 61 -0.079 -14.326 -1.816 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.613 -15.228 -1.799 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -1.267 -14.086 -3.119 1.00 1.00 H new ATOM 181 N ARG A 62 -2.593 -15.538 0.544 1.00 1.00 N ATOM 182 CA ARG A 62 -1.917 -16.816 0.910 1.00 1.00 C ATOM 183 C ARG A 62 -2.971 -17.910 1.181 1.00 1.00 C ATOM 184 O ARG A 62 -2.659 -19.082 1.163 1.00 1.00 O ATOM 185 CB ARG A 62 -1.058 -16.532 2.134 1.00 1.00 C ATOM 186 CG ARG A 62 -0.420 -17.830 2.640 1.00 1.00 C ATOM 187 CD ARG A 62 1.049 -17.597 2.948 1.00 1.00 C ATOM 188 NE ARG A 62 1.843 -17.760 1.694 1.00 1.00 N ATOM 189 CZ ARG A 62 2.683 -16.837 1.320 1.00 1.00 C ATOM 190 NH1 ARG A 62 3.913 -16.901 1.736 1.00 1.00 N ATOM 191 NH2 ARG A 62 2.263 -15.883 0.545 1.00 1.00 N ATOM 0 H ARG A 62 -2.348 -14.741 1.131 1.00 1.00 H new ATOM 0 HA ARG A 62 -1.287 -17.185 0.101 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -0.282 -15.809 1.884 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -1.667 -16.086 2.920 1.00 1.00 H new ATOM 0 HG2 ARG A 62 -0.938 -18.176 3.535 1.00 1.00 H new ATOM 0 HG3 ARG A 62 -0.524 -18.613 1.889 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.193 -16.597 3.357 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.391 -18.303 3.704 1.00 1.00 H new ATOM 0 HE ARG A 62 1.727 -18.600 1.126 1.00 1.00 H new ATOM 0 HH11 ARG A 62 4.206 -17.665 2.345 1.00 1.00 H new ATOM 0 HH12 ARG A 62 4.585 -16.187 1.453 1.00 1.00 H new ATOM 0 HH21 ARG A 62 1.290 -15.865 0.240 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.906 -15.152 0.242 1.00 1.00 H new ATOM 205 N ILE A 63 -4.193 -17.514 1.430 1.00 1.00 N ATOM 206 CA ILE A 63 -5.270 -18.506 1.696 1.00 1.00 C ATOM 207 C ILE A 63 -6.347 -18.494 0.591 1.00 1.00 C ATOM 208 O ILE A 63 -6.684 -19.504 0.011 1.00 1.00 O ATOM 209 CB ILE A 63 -5.844 -18.150 3.105 1.00 1.00 C ATOM 210 CG1 ILE A 63 -4.898 -18.732 4.198 1.00 1.00 C ATOM 211 CG2 ILE A 63 -7.270 -18.663 3.322 1.00 1.00 C ATOM 212 CD1 ILE A 63 -3.799 -17.732 4.585 1.00 1.00 C ATOM 0 H ILE A 63 -4.490 -16.539 1.460 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.884 -19.525 1.688 1.00 1.00 H new ATOM 0 HB ILE A 63 -5.894 -17.063 3.173 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -5.480 -18.994 5.082 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -4.441 -19.652 3.833 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -7.610 -18.383 4.319 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -7.932 -18.223 2.576 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -7.285 -19.749 3.225 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -3.159 -18.173 5.349 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -3.201 -17.490 3.706 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -4.256 -16.822 4.975 1.00 1.00 H new ATOM 224 N LEU A 64 -6.834 -17.322 0.318 1.00 1.00 N ATOM 225 CA LEU A 64 -7.894 -17.068 -0.695 1.00 1.00 C ATOM 226 C LEU A 64 -7.624 -17.828 -1.978 1.00 1.00 C ATOM 227 O LEU A 64 -8.121 -18.916 -2.207 1.00 1.00 O ATOM 228 CB LEU A 64 -7.932 -15.514 -0.877 1.00 1.00 C ATOM 229 CG LEU A 64 -8.913 -15.056 -1.973 1.00 1.00 C ATOM 230 CD1 LEU A 64 -10.375 -15.255 -1.515 1.00 1.00 C ATOM 231 CD2 LEU A 64 -8.674 -13.570 -2.298 1.00 1.00 C ATOM 0 H LEU A 64 -6.518 -16.474 0.788 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.872 -17.430 -0.377 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -8.212 -15.050 0.069 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.931 -15.159 -1.122 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.740 -15.659 -2.864 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -11.051 -14.925 -2.304 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -10.550 -16.310 -1.304 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -10.557 -14.670 -0.613 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -9.370 -13.251 -3.074 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -8.831 -12.971 -1.401 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -7.651 -13.434 -2.650 1.00 1.00 H new ATOM 243 N GLN A 65 -6.817 -17.235 -2.802 1.00 1.00 N ATOM 244 CA GLN A 65 -6.515 -17.920 -4.067 1.00 1.00 C ATOM 245 C GLN A 65 -5.504 -19.004 -3.812 1.00 1.00 C ATOM 246 O GLN A 65 -5.149 -19.673 -4.763 1.00 1.00 O ATOM 247 CB GLN A 65 -5.934 -16.926 -5.079 1.00 1.00 C ATOM 248 CG GLN A 65 -6.827 -15.671 -5.270 1.00 1.00 C ATOM 249 CD GLN A 65 -5.996 -14.590 -5.971 1.00 1.00 C ATOM 250 OE1 GLN A 65 -6.382 -14.008 -6.961 1.00 1.00 O ATOM 251 NE2 GLN A 65 -4.832 -14.293 -5.479 1.00 1.00 N ATOM 0 H GLN A 65 -6.367 -16.331 -2.657 1.00 1.00 H new ATOM 0 HA GLN A 65 -7.434 -18.348 -4.469 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -4.943 -16.614 -4.748 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.806 -17.425 -6.040 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -7.707 -15.918 -5.864 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -7.185 -15.309 -4.306 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -4.493 -14.774 -4.646 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -4.257 -13.579 -5.925 1.00 1.00 H new ATOM 260 N GLN A 66 -5.066 -19.205 -2.593 1.00 1.00 N ATOM 261 CA GLN A 66 -4.058 -20.305 -2.484 1.00 1.00 C ATOM 262 C GLN A 66 -4.780 -21.621 -2.324 1.00 1.00 C ATOM 263 O GLN A 66 -4.294 -22.661 -2.722 1.00 1.00 O ATOM 264 CB GLN A 66 -3.166 -20.082 -1.291 1.00 1.00 C ATOM 265 CG GLN A 66 -1.983 -21.086 -1.387 1.00 1.00 C ATOM 266 CD GLN A 66 -0.803 -20.579 -0.577 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.309 -21.226 0.318 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.319 -19.410 -0.873 1.00 1.00 N ATOM 0 H GLN A 66 -5.330 -18.709 -1.742 1.00 1.00 H new ATOM 0 HA GLN A 66 -3.446 -20.318 -3.386 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -2.796 -19.057 -1.277 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.721 -20.233 -0.365 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -2.294 -22.063 -1.018 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.690 -21.217 -2.429 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -0.734 -18.862 -1.627 1.00 1.00 H new ATOM 0 HE22 GLN A 66 0.476 -19.040 -0.351 1.00 1.00 H new ATOM 277 N LEU A 67 -5.947 -21.524 -1.755 1.00 1.00 N ATOM 278 CA LEU A 67 -6.747 -22.758 -1.539 1.00 1.00 C ATOM 279 C LEU A 67 -7.486 -23.014 -2.823 1.00 1.00 C ATOM 280 O LEU A 67 -7.748 -24.135 -3.212 1.00 1.00 O ATOM 281 CB LEU A 67 -7.685 -22.512 -0.363 1.00 1.00 C ATOM 282 CG LEU A 67 -6.830 -22.306 0.923 1.00 1.00 C ATOM 283 CD1 LEU A 67 -7.774 -22.034 2.103 1.00 1.00 C ATOM 284 CD2 LEU A 67 -5.998 -23.574 1.264 1.00 1.00 C ATOM 0 H LEU A 67 -6.377 -20.656 -1.434 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.142 -23.632 -1.297 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.304 -21.634 -0.550 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.361 -23.357 -0.236 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.150 -21.472 0.747 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.189 -21.888 3.011 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.360 -21.138 1.901 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -8.444 -22.883 2.236 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -5.414 -23.394 2.167 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -6.670 -24.417 1.428 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.326 -23.802 0.437 1.00 1.00 H new ATOM 296 N LEU A 68 -7.804 -21.939 -3.472 1.00 1.00 N ATOM 297 CA LEU A 68 -8.526 -22.075 -4.747 1.00 1.00 C ATOM 298 C LEU A 68 -7.551 -22.536 -5.796 1.00 1.00 C ATOM 299 O LEU A 68 -7.902 -23.388 -6.583 1.00 1.00 O ATOM 300 CB LEU A 68 -9.134 -20.713 -5.121 1.00 1.00 C ATOM 301 CG LEU A 68 -10.207 -20.280 -4.079 1.00 1.00 C ATOM 302 CD1 LEU A 68 -10.650 -18.828 -4.377 1.00 1.00 C ATOM 303 CD2 LEU A 68 -11.454 -21.199 -4.177 1.00 1.00 C ATOM 0 H LEU A 68 -7.597 -20.985 -3.177 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.332 -22.804 -4.667 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -8.347 -19.961 -5.173 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -9.585 -20.771 -6.111 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.775 -20.354 -3.081 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -11.401 -18.520 -3.650 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -9.788 -18.164 -4.311 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -11.073 -18.775 -5.380 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -12.196 -20.885 -3.443 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.881 -21.128 -5.178 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -11.162 -22.230 -3.979 1.00 1.00 H new ATOM 315 N PHE A 69 -6.356 -22.018 -5.798 1.00 1.00 N ATOM 316 CA PHE A 69 -5.394 -22.457 -6.828 1.00 1.00 C ATOM 317 C PHE A 69 -5.114 -23.904 -6.619 1.00 1.00 C ATOM 318 O PHE A 69 -4.912 -24.600 -7.592 1.00 1.00 O ATOM 319 CB PHE A 69 -4.081 -21.628 -6.702 1.00 1.00 C ATOM 320 CG PHE A 69 -2.867 -22.439 -7.197 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.706 -22.728 -8.536 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.927 -22.896 -6.289 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.623 -23.461 -8.969 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.841 -23.629 -6.724 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.689 -23.912 -8.062 1.00 1.00 C ATOM 0 H PHE A 69 -6.013 -21.320 -5.139 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.806 -22.302 -7.825 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -4.170 -20.709 -7.281 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.929 -21.336 -5.663 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.435 -22.377 -9.251 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.044 -22.678 -5.238 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.506 -23.682 -10.020 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.109 -23.981 -6.012 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.161 -24.486 -8.400 1.00 1.00 H new ATOM 335 N ILE A 70 -5.124 -24.344 -5.392 1.00 1.00 N ATOM 336 CA ILE A 70 -4.831 -25.781 -5.254 1.00 1.00 C ATOM 337 C ILE A 70 -6.081 -26.594 -5.437 1.00 1.00 C ATOM 338 O ILE A 70 -6.021 -27.726 -5.876 1.00 1.00 O ATOM 339 CB ILE A 70 -4.166 -26.025 -3.885 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.018 -25.566 -2.723 1.00 1.00 C ATOM 341 CG2 ILE A 70 -2.794 -25.323 -3.854 1.00 1.00 C ATOM 342 CD1 ILE A 70 -5.949 -26.685 -2.282 1.00 1.00 C ATOM 0 H ILE A 70 -5.308 -23.812 -4.541 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.138 -26.100 -6.032 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.043 -27.102 -3.768 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -4.381 -25.264 -1.892 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.600 -24.691 -3.012 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -2.320 -25.493 -2.887 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.161 -25.726 -4.644 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -2.929 -24.253 -4.008 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -6.558 -26.343 -1.445 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -6.598 -26.966 -3.111 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -5.360 -27.548 -1.973 1.00 1.00 H new ATOM 354 N HIS A 71 -7.203 -26.006 -5.118 1.00 1.00 N ATOM 355 CA HIS A 71 -8.444 -26.820 -5.303 1.00 1.00 C ATOM 356 C HIS A 71 -8.603 -27.015 -6.814 1.00 1.00 C ATOM 357 O HIS A 71 -8.933 -28.074 -7.322 1.00 1.00 O ATOM 358 CB HIS A 71 -9.657 -26.060 -4.710 1.00 1.00 C ATOM 359 CG HIS A 71 -10.848 -27.008 -4.493 1.00 1.00 C ATOM 360 ND1 HIS A 71 -11.822 -26.695 -3.691 1.00 1.00 N ATOM 361 CD2 HIS A 71 -11.086 -28.245 -5.049 1.00 1.00 C ATOM 362 CE1 HIS A 71 -12.599 -27.742 -3.793 1.00 1.00 C ATOM 363 NE2 HIS A 71 -12.217 -28.707 -4.589 1.00 1.00 N ATOM 0 H HIS A 71 -7.317 -25.058 -4.759 1.00 1.00 H new ATOM 0 HA HIS A 71 -8.384 -27.782 -4.794 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.375 -25.601 -3.762 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.948 -25.252 -5.381 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -10.441 -28.751 -5.752 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -13.524 -27.808 -3.239 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -12.682 -29.591 -4.796 1.00 1.00 H new ATOM 371 N PHE A 72 -8.325 -25.931 -7.474 1.00 1.00 N ATOM 372 CA PHE A 72 -8.412 -25.884 -8.966 1.00 1.00 C ATOM 373 C PHE A 72 -7.281 -26.625 -9.662 1.00 1.00 C ATOM 374 O PHE A 72 -7.532 -27.414 -10.549 1.00 1.00 O ATOM 375 CB PHE A 72 -8.428 -24.399 -9.422 1.00 1.00 C ATOM 376 CG PHE A 72 -9.900 -23.967 -9.526 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.593 -23.532 -8.412 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.551 -24.021 -10.746 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.918 -23.158 -8.513 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.874 -23.648 -10.850 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.560 -23.216 -9.735 1.00 1.00 C ATOM 0 H PHE A 72 -8.035 -25.055 -7.039 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.333 -26.392 -9.253 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.893 -23.772 -8.708 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.926 -24.287 -10.383 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.094 -23.484 -7.455 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -10.019 -24.358 -11.623 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.452 -22.820 -7.637 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -12.374 -23.694 -11.806 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.596 -22.924 -9.817 1.00 1.00 H new ATOM 391 N ARG A 73 -6.072 -26.361 -9.249 1.00 1.00 N ATOM 392 CA ARG A 73 -4.899 -27.045 -9.885 1.00 1.00 C ATOM 393 C ARG A 73 -5.100 -28.560 -9.857 1.00 1.00 C ATOM 394 O ARG A 73 -4.762 -29.244 -10.806 1.00 1.00 O ATOM 395 CB ARG A 73 -3.593 -26.674 -9.126 1.00 1.00 C ATOM 396 CG ARG A 73 -2.365 -27.405 -9.737 1.00 1.00 C ATOM 397 CD ARG A 73 -2.111 -26.945 -11.189 1.00 1.00 C ATOM 398 NE ARG A 73 -1.129 -27.887 -11.804 1.00 1.00 N ATOM 399 CZ ARG A 73 -1.404 -28.460 -12.944 1.00 1.00 C ATOM 400 NH1 ARG A 73 -2.478 -29.192 -13.044 1.00 1.00 N ATOM 401 NH2 ARG A 73 -0.594 -28.281 -13.948 1.00 1.00 N ATOM 0 H ARG A 73 -5.841 -25.705 -8.503 1.00 1.00 H new ATOM 0 HA ARG A 73 -4.816 -26.715 -10.921 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.437 -25.596 -9.169 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -3.692 -26.940 -8.074 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -1.481 -27.208 -9.130 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.532 -28.482 -9.717 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.042 -26.940 -11.756 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -1.723 -25.926 -11.204 1.00 1.00 H new ATOM 0 HE ARG A 73 -0.245 -28.082 -11.334 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -3.091 -29.311 -12.237 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -2.705 -29.646 -13.929 1.00 1.00 H new ATOM 0 HH21 ARG A 73 0.238 -27.702 -13.835 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -0.791 -28.720 -14.847 1.00 1.00 H new ATOM 415 N ILE A 74 -5.631 -29.037 -8.763 1.00 1.00 N ATOM 416 CA ILE A 74 -5.878 -30.498 -8.633 1.00 1.00 C ATOM 417 C ILE A 74 -7.160 -30.868 -9.396 1.00 1.00 C ATOM 418 O ILE A 74 -7.202 -31.878 -10.073 1.00 1.00 O ATOM 419 CB ILE A 74 -5.993 -30.814 -7.124 1.00 1.00 C ATOM 420 CG1 ILE A 74 -4.653 -30.367 -6.458 1.00 1.00 C ATOM 421 CG2 ILE A 74 -6.220 -32.330 -6.929 1.00 1.00 C ATOM 422 CD1 ILE A 74 -4.641 -30.679 -4.950 1.00 1.00 C ATOM 0 H ILE A 74 -5.903 -28.477 -7.955 1.00 1.00 H new ATOM 0 HA ILE A 74 -5.066 -31.085 -9.062 1.00 1.00 H new ATOM 0 HB ILE A 74 -6.834 -30.289 -6.671 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -3.818 -30.874 -6.942 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -4.509 -29.297 -6.611 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -6.301 -32.552 -5.865 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -7.140 -32.628 -7.433 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -5.380 -32.881 -7.352 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -3.694 -30.355 -4.519 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -5.461 -30.151 -4.463 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -4.760 -31.752 -4.799 1.00 1.00 H new ATOM 434 N GLY A 75 -8.164 -30.040 -9.262 1.00 1.00 N ATOM 435 CA GLY A 75 -9.462 -30.306 -9.964 1.00 1.00 C ATOM 436 C GLY A 75 -10.478 -30.902 -8.990 1.00 1.00 C ATOM 437 O GLY A 75 -11.196 -31.834 -9.288 1.00 1.00 O ATOM 0 H GLY A 75 -8.144 -29.191 -8.698 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -9.852 -29.380 -10.386 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -9.300 -30.991 -10.796 1.00 1.00 H new HETATM 441 N NH2 A 76 -10.576 -30.392 -7.801 1.00 1.00 N TER 444 NH2 A 76