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 97:sc=-0.00106 USER MOD Single : A 65 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 66 GLN : amide:sc= -2.56 X(o=-2.6,f=-2.2) USER MOD Single : A 71 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.0003) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 2.523 3.088 4.404 1.00 1.00 C HETATM 2 O ACE A 50A 2.507 3.328 3.213 1.00 1.00 O HETATM 3 CH3 ACE A 50A 1.260 3.253 5.242 1.00 1.00 C HETATM 0 H1 ACE A 50A 0.995 2.297 5.693 1.00 1.00 H new HETATM 0 H2 ACE A 50A 1.438 3.987 6.027 1.00 1.00 H new HETATM 0 H3 ACE A 50A 0.443 3.593 4.606 1.00 1.00 H new ATOM 7 N TYR A 50 3.594 2.679 5.031 1.00 1.00 N ATOM 8 CA TYR A 50 4.884 2.490 4.290 1.00 1.00 C ATOM 9 C TYR A 50 4.828 1.148 3.531 1.00 1.00 C ATOM 10 O TYR A 50 5.623 0.260 3.756 1.00 1.00 O ATOM 11 CB TYR A 50 6.037 2.506 5.326 1.00 1.00 C ATOM 12 CG TYR A 50 7.406 2.591 4.625 1.00 1.00 C ATOM 13 CD1 TYR A 50 7.877 3.806 4.159 1.00 1.00 C ATOM 14 CD2 TYR A 50 8.191 1.467 4.454 1.00 1.00 C ATOM 15 CE1 TYR A 50 9.106 3.891 3.540 1.00 1.00 C ATOM 16 CE2 TYR A 50 9.422 1.556 3.832 1.00 1.00 C ATOM 17 CZ TYR A 50 9.889 2.770 3.371 1.00 1.00 C ATOM 18 OH TYR A 50 11.115 2.880 2.749 1.00 1.00 O ATOM 0 H TYR A 50 3.635 2.466 6.028 1.00 1.00 H new ATOM 0 HA TYR A 50 5.050 3.285 3.563 1.00 1.00 H new ATOM 0 HB2 TYR A 50 5.915 3.355 5.998 1.00 1.00 H new ATOM 0 HB3 TYR A 50 5.993 1.606 5.939 1.00 1.00 H new ATOM 0 HD1 TYR A 50 7.277 4.695 4.281 1.00 1.00 H new ATOM 0 HD2 TYR A 50 7.839 0.510 4.810 1.00 1.00 H new ATOM 0 HE1 TYR A 50 9.459 4.847 3.183 1.00 1.00 H new ATOM 0 HE2 TYR A 50 10.024 0.668 3.706 1.00 1.00 H new ATOM 0 HH TYR A 50 11.542 1.999 2.710 1.00 1.00 H new ATOM 28 N GLY A 51 3.865 1.032 2.652 1.00 1.00 N ATOM 29 CA GLY A 51 3.664 -0.209 1.822 1.00 1.00 C ATOM 30 C GLY A 51 3.684 -1.555 2.570 1.00 1.00 C ATOM 31 O GLY A 51 3.572 -2.601 1.962 1.00 1.00 O ATOM 0 H GLY A 51 3.184 1.768 2.465 1.00 1.00 H new ATOM 0 HA2 GLY A 51 2.708 -0.121 1.306 1.00 1.00 H new ATOM 0 HA3 GLY A 51 4.439 -0.235 1.056 1.00 1.00 H new ATOM 35 N ASP A 52 3.804 -1.533 3.867 1.00 1.00 N ATOM 36 CA ASP A 52 3.839 -2.804 4.651 1.00 1.00 C ATOM 37 C ASP A 52 2.417 -3.314 4.793 1.00 1.00 C ATOM 38 O ASP A 52 2.161 -4.373 5.331 1.00 1.00 O ATOM 39 CB ASP A 52 4.452 -2.529 6.040 1.00 1.00 C ATOM 40 CG ASP A 52 5.877 -1.948 5.907 1.00 1.00 C ATOM 41 OD1 ASP A 52 6.689 -2.614 5.283 1.00 1.00 O ATOM 42 OD2 ASP A 52 6.064 -0.866 6.440 1.00 1.00 O ATOM 0 H ASP A 52 3.880 -0.683 4.425 1.00 1.00 H new ATOM 0 HA ASP A 52 4.448 -3.553 4.144 1.00 1.00 H new ATOM 0 HB2 ASP A 52 3.820 -1.831 6.589 1.00 1.00 H new ATOM 0 HB3 ASP A 52 4.484 -3.453 6.618 1.00 1.00 H new ATOM 47 N THR A 53 1.507 -2.538 4.275 1.00 1.00 N ATOM 48 CA THR A 53 0.075 -2.888 4.336 1.00 1.00 C ATOM 49 C THR A 53 -0.110 -4.186 3.634 1.00 1.00 C ATOM 50 O THR A 53 -0.835 -5.090 4.008 1.00 1.00 O ATOM 51 CB THR A 53 -0.697 -1.744 3.663 1.00 1.00 C ATOM 52 OG1 THR A 53 0.080 -1.502 2.490 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.564 -0.430 4.450 1.00 1.00 C ATOM 0 H THR A 53 1.708 -1.657 3.802 1.00 1.00 H new ATOM 0 HA THR A 53 -0.293 -3.005 5.355 1.00 1.00 H new ATOM 0 HB THR A 53 -1.749 -2.003 3.544 1.00 1.00 H new ATOM 0 HG1 THR A 53 -0.315 -1.980 1.731 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.124 0.356 3.943 1.00 1.00 H new ATOM 0 HG22 THR A 53 -0.961 -0.567 5.456 1.00 1.00 H new ATOM 0 HG23 THR A 53 0.487 -0.146 4.510 1.00 1.00 H new ATOM 61 N TRP A 54 0.639 -4.183 2.588 1.00 1.00 N ATOM 62 CA TRP A 54 0.651 -5.348 1.707 1.00 1.00 C ATOM 63 C TRP A 54 1.068 -6.632 2.445 1.00 1.00 C ATOM 64 O TRP A 54 0.792 -7.730 1.994 1.00 1.00 O ATOM 65 CB TRP A 54 1.584 -5.011 0.528 1.00 1.00 C ATOM 66 CG TRP A 54 0.923 -3.842 -0.224 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.229 -2.506 -0.155 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.123 -3.915 -1.112 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.456 -1.782 -0.922 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.373 -2.603 -1.514 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.888 -4.958 -1.617 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.396 -2.341 -2.423 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.910 -4.699 -2.526 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.164 -3.389 -2.930 1.00 1.00 C ATOM 0 H TRP A 54 1.248 -3.415 2.306 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.353 -5.558 1.340 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.576 -4.733 0.884 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.710 -5.873 -0.127 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.017 -2.100 0.461 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.492 -0.769 -1.037 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.690 -5.972 -1.304 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.594 -1.326 -2.735 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.505 -5.511 -2.917 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.956 -3.186 -3.636 1.00 1.00 H new ATOM 85 N ALA A 55 1.711 -6.465 3.572 1.00 1.00 N ATOM 86 CA ALA A 55 2.146 -7.664 4.352 1.00 1.00 C ATOM 87 C ALA A 55 0.878 -8.350 4.879 1.00 1.00 C ATOM 88 O ALA A 55 0.812 -9.557 5.009 1.00 1.00 O ATOM 89 CB ALA A 55 3.037 -7.212 5.521 1.00 1.00 C ATOM 0 H ALA A 55 1.952 -5.563 3.983 1.00 1.00 H new ATOM 0 HA ALA A 55 2.718 -8.355 3.733 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.357 -8.083 6.093 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.912 -6.692 5.131 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.474 -6.540 6.169 1.00 1.00 H new ATOM 95 N GLY A 56 -0.108 -7.540 5.158 1.00 1.00 N ATOM 96 CA GLY A 56 -1.404 -8.057 5.677 1.00 1.00 C ATOM 97 C GLY A 56 -2.089 -8.651 4.469 1.00 1.00 C ATOM 98 O GLY A 56 -2.649 -9.727 4.531 1.00 1.00 O ATOM 0 H GLY A 56 -0.068 -6.527 5.046 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.249 -8.806 6.453 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.001 -7.259 6.119 1.00 1.00 H new ATOM 102 N VAL A 57 -2.020 -7.930 3.381 1.00 1.00 N ATOM 103 CA VAL A 57 -2.648 -8.411 2.127 1.00 1.00 C ATOM 104 C VAL A 57 -2.157 -9.839 1.829 1.00 1.00 C ATOM 105 O VAL A 57 -2.943 -10.712 1.502 1.00 1.00 O ATOM 106 CB VAL A 57 -2.260 -7.409 1.023 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.763 -7.909 -0.332 1.00 1.00 C ATOM 108 CG2 VAL A 57 -2.910 -6.027 1.312 1.00 1.00 C ATOM 0 H VAL A 57 -1.553 -7.026 3.312 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.735 -8.462 2.197 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.174 -7.313 1.005 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.486 -7.196 -1.109 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.314 -8.878 -0.552 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.848 -8.010 -0.303 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.632 -5.323 0.528 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -3.995 -6.133 1.336 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.560 -5.655 2.275 1.00 1.00 H new ATOM 118 N GLU A 58 -0.873 -10.060 1.947 1.00 1.00 N ATOM 119 CA GLU A 58 -0.396 -11.448 1.662 1.00 1.00 C ATOM 120 C GLU A 58 -1.031 -12.472 2.594 1.00 1.00 C ATOM 121 O GLU A 58 -1.131 -13.633 2.249 1.00 1.00 O ATOM 122 CB GLU A 58 1.130 -11.568 1.831 1.00 1.00 C ATOM 123 CG GLU A 58 1.816 -11.526 0.460 1.00 1.00 C ATOM 124 CD GLU A 58 3.106 -12.362 0.561 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.976 -13.564 0.363 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.130 -11.762 0.829 1.00 1.00 O ATOM 0 H GLU A 58 -0.163 -9.378 2.215 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.684 -11.650 0.630 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.500 -10.755 2.456 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.375 -12.500 2.341 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.158 -11.928 -0.310 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.046 -10.499 0.178 1.00 1.00 H new ATOM 133 N ALA A 59 -1.468 -12.045 3.742 1.00 1.00 N ATOM 134 CA ALA A 59 -2.085 -13.045 4.669 1.00 1.00 C ATOM 135 C ALA A 59 -3.426 -13.518 4.105 1.00 1.00 C ATOM 136 O ALA A 59 -3.983 -14.507 4.536 1.00 1.00 O ATOM 137 CB ALA A 59 -2.268 -12.376 6.049 1.00 1.00 C ATOM 0 H ALA A 59 -1.431 -11.082 4.077 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.442 -13.919 4.773 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.717 -13.088 6.742 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.298 -12.060 6.432 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.919 -11.507 5.949 1.00 1.00 H new ATOM 143 N ILE A 60 -3.902 -12.781 3.144 1.00 1.00 N ATOM 144 CA ILE A 60 -5.195 -13.102 2.486 1.00 1.00 C ATOM 145 C ILE A 60 -4.911 -14.014 1.290 1.00 1.00 C ATOM 146 O ILE A 60 -5.411 -15.117 1.169 1.00 1.00 O ATOM 147 CB ILE A 60 -5.841 -11.769 2.029 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.688 -10.702 3.163 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.337 -12.023 1.742 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.117 -9.320 2.661 1.00 1.00 C ATOM 0 H ILE A 60 -3.437 -11.950 2.779 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.878 -13.615 3.163 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.350 -11.399 1.129 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.294 -10.987 4.023 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.652 -10.667 3.500 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.808 -11.095 1.419 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.435 -12.772 0.956 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.826 -12.382 2.648 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.004 -8.590 3.463 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.493 -9.030 1.816 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.160 -9.355 2.347 1.00 1.00 H new ATOM 162 N ILE A 61 -4.073 -13.505 0.426 1.00 1.00 N ATOM 163 CA ILE A 61 -3.709 -14.269 -0.789 1.00 1.00 C ATOM 164 C ILE A 61 -3.119 -15.605 -0.359 1.00 1.00 C ATOM 165 O ILE A 61 -3.360 -16.601 -1.016 1.00 1.00 O ATOM 166 CB ILE A 61 -2.728 -13.373 -1.614 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.352 -13.341 -1.014 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.284 -11.929 -1.769 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.569 -14.536 -1.544 1.00 1.00 C ATOM 0 H ILE A 61 -3.628 -12.592 0.515 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.561 -14.503 -1.427 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.646 -13.824 -2.603 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.846 -12.411 -1.274 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.411 -13.379 0.074 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.581 -11.329 -2.347 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.243 -11.962 -2.285 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.418 -11.483 -0.784 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.435 -14.531 -1.119 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.077 -15.458 -1.262 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.504 -14.475 -2.630 1.00 1.00 H new ATOM 181 N ARG A 62 -2.379 -15.623 0.726 1.00 1.00 N ATOM 182 CA ARG A 62 -1.791 -16.916 1.163 1.00 1.00 C ATOM 183 C ARG A 62 -2.843 -17.943 1.537 1.00 1.00 C ATOM 184 O ARG A 62 -2.526 -19.108 1.662 1.00 1.00 O ATOM 185 CB ARG A 62 -0.858 -16.682 2.352 1.00 1.00 C ATOM 186 CG ARG A 62 0.475 -16.178 1.762 1.00 1.00 C ATOM 187 CD ARG A 62 1.546 -16.257 2.814 1.00 1.00 C ATOM 188 NE ARG A 62 2.837 -15.967 2.128 1.00 1.00 N ATOM 189 CZ ARG A 62 3.878 -16.722 2.345 1.00 1.00 C ATOM 190 NH1 ARG A 62 4.524 -16.588 3.466 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.231 -17.584 1.434 1.00 1.00 N ATOM 0 H ARG A 62 -2.164 -14.816 1.311 1.00 1.00 H new ATOM 0 HA ARG A 62 -1.235 -17.318 0.316 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.281 -15.950 3.040 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.710 -17.602 2.917 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.754 -16.780 0.897 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.366 -15.151 1.414 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.360 -15.537 3.611 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.565 -17.245 3.275 1.00 1.00 H new ATOM 0 HE ARG A 62 2.906 -15.176 1.487 1.00 1.00 H new ATOM 0 HH11 ARG A 62 4.214 -15.903 4.155 1.00 1.00 H new ATOM 0 HH12 ARG A 62 5.341 -17.168 3.656 1.00 1.00 H new ATOM 0 HH21 ARG A 62 3.696 -17.660 0.569 1.00 1.00 H new ATOM 0 HH22 ARG A 62 5.042 -18.183 1.586 1.00 1.00 H new ATOM 205 N ILE A 63 -4.065 -17.514 1.717 1.00 1.00 N ATOM 206 CA ILE A 63 -5.114 -18.501 2.078 1.00 1.00 C ATOM 207 C ILE A 63 -6.371 -18.358 1.218 1.00 1.00 C ATOM 208 O ILE A 63 -7.360 -19.033 1.408 1.00 1.00 O ATOM 209 CB ILE A 63 -5.353 -18.287 3.586 1.00 1.00 C ATOM 210 CG1 ILE A 63 -6.297 -19.361 4.065 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.986 -16.922 3.862 1.00 1.00 C ATOM 212 CD1 ILE A 63 -6.069 -19.612 5.535 1.00 1.00 C ATOM 0 H ILE A 63 -4.373 -16.546 1.631 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.805 -19.527 1.880 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.396 -18.332 4.105 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -7.329 -19.056 3.893 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -6.138 -20.279 3.499 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.141 -16.803 4.934 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -5.324 -16.134 3.502 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.944 -16.855 3.347 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -6.751 -20.388 5.882 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -5.040 -19.936 5.694 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.251 -18.694 6.093 1.00 1.00 H new ATOM 224 N LEU A 64 -6.289 -17.464 0.277 1.00 1.00 N ATOM 225 CA LEU A 64 -7.430 -17.227 -0.637 1.00 1.00 C ATOM 226 C LEU A 64 -7.074 -17.989 -1.902 1.00 1.00 C ATOM 227 O LEU A 64 -7.388 -19.161 -2.030 1.00 1.00 O ATOM 228 CB LEU A 64 -7.552 -15.697 -0.841 1.00 1.00 C ATOM 229 CG LEU A 64 -8.617 -15.369 -1.903 1.00 1.00 C ATOM 230 CD1 LEU A 64 -10.023 -15.868 -1.479 1.00 1.00 C ATOM 231 CD2 LEU A 64 -8.673 -13.845 -2.124 1.00 1.00 C ATOM 0 H LEU A 64 -5.470 -16.882 0.102 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.399 -17.569 -0.273 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -7.815 -15.220 0.103 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.589 -15.289 -1.147 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.335 -15.879 -2.824 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.747 -15.618 -2.254 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -9.999 -16.949 -1.340 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -10.313 -15.389 -0.544 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -9.427 -13.614 -2.876 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -8.931 -13.351 -1.187 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -7.700 -13.491 -2.465 1.00 1.00 H new ATOM 243 N GLN A 65 -6.405 -17.339 -2.816 1.00 1.00 N ATOM 244 CA GLN A 65 -6.067 -18.083 -4.044 1.00 1.00 C ATOM 245 C GLN A 65 -5.103 -19.225 -3.769 1.00 1.00 C ATOM 246 O GLN A 65 -4.812 -19.965 -4.685 1.00 1.00 O ATOM 247 CB GLN A 65 -5.469 -17.117 -5.096 1.00 1.00 C ATOM 248 CG GLN A 65 -4.148 -16.433 -4.673 1.00 1.00 C ATOM 249 CD GLN A 65 -3.609 -15.644 -5.883 1.00 1.00 C ATOM 250 OE1 GLN A 65 -4.307 -15.352 -6.836 1.00 1.00 O ATOM 251 NE2 GLN A 65 -2.367 -15.264 -5.912 1.00 1.00 N ATOM 0 H GLN A 65 -6.093 -16.369 -2.766 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.987 -18.521 -4.432 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.296 -17.670 -6.019 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -6.206 -16.345 -5.320 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -4.318 -15.765 -3.828 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.421 -17.177 -4.349 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -1.747 -15.488 -5.134 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -2.012 -14.742 -6.713 1.00 1.00 H new ATOM 260 N GLN A 66 -4.629 -19.382 -2.559 1.00 1.00 N ATOM 261 CA GLN A 66 -3.685 -20.525 -2.343 1.00 1.00 C ATOM 262 C GLN A 66 -4.530 -21.781 -2.197 1.00 1.00 C ATOM 263 O GLN A 66 -4.099 -22.870 -2.519 1.00 1.00 O ATOM 264 CB GLN A 66 -2.842 -20.315 -1.062 1.00 1.00 C ATOM 265 CG GLN A 66 -1.458 -19.690 -1.434 1.00 1.00 C ATOM 266 CD GLN A 66 -0.453 -19.880 -0.278 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.462 -20.888 0.393 1.00 1.00 O ATOM 268 NE2 GLN A 66 0.435 -18.970 0.003 1.00 1.00 N ATOM 0 H GLN A 66 -4.839 -18.802 -1.747 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.994 -20.603 -3.183 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.372 -19.661 -0.370 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -2.696 -21.267 -0.552 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.072 -20.158 -2.340 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.578 -18.628 -1.649 1.00 1.00 H new ATOM 0 HE21 GLN A 66 0.472 -18.108 -0.541 1.00 1.00 H new ATOM 0 HE22 GLN A 66 1.094 -19.119 0.767 1.00 1.00 H new ATOM 277 N LEU A 67 -5.730 -21.583 -1.727 1.00 1.00 N ATOM 278 CA LEU A 67 -6.653 -22.731 -1.533 1.00 1.00 C ATOM 279 C LEU A 67 -7.365 -22.960 -2.841 1.00 1.00 C ATOM 280 O LEU A 67 -7.639 -24.063 -3.264 1.00 1.00 O ATOM 281 CB LEU A 67 -7.664 -22.391 -0.446 1.00 1.00 C ATOM 282 CG LEU A 67 -6.964 -22.049 0.892 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.059 -21.811 1.951 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.053 -23.205 1.364 1.00 1.00 C ATOM 0 H LEU A 67 -6.110 -20.672 -1.469 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.107 -23.625 -1.231 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.273 -21.546 -0.766 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.340 -23.234 -0.300 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.342 -21.165 0.753 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.594 -21.568 2.906 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.696 -20.984 1.636 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -8.662 -22.713 2.060 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -5.577 -22.932 2.306 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -6.652 -24.105 1.507 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.287 -23.395 0.612 1.00 1.00 H new ATOM 296 N LEU A 68 -7.651 -21.875 -3.478 1.00 1.00 N ATOM 297 CA LEU A 68 -8.349 -21.959 -4.770 1.00 1.00 C ATOM 298 C LEU A 68 -7.433 -22.519 -5.814 1.00 1.00 C ATOM 299 O LEU A 68 -7.870 -23.317 -6.611 1.00 1.00 O ATOM 300 CB LEU A 68 -8.820 -20.558 -5.171 1.00 1.00 C ATOM 301 CG LEU A 68 -9.841 -19.964 -4.158 1.00 1.00 C ATOM 302 CD1 LEU A 68 -10.193 -18.533 -4.615 1.00 1.00 C ATOM 303 CD2 LEU A 68 -11.154 -20.790 -4.139 1.00 1.00 C ATOM 0 H LEU A 68 -7.431 -20.932 -3.159 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.211 -22.621 -4.681 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.958 -19.895 -5.245 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -9.276 -20.600 -6.160 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.396 -19.978 -3.163 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.909 -18.095 -3.919 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -9.289 -17.925 -4.636 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -10.631 -18.567 -5.613 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.849 -20.352 -3.422 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.603 -20.782 -5.132 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.933 -21.817 -3.849 1.00 1.00 H new ATOM 315 N PHE A 69 -6.193 -22.128 -5.793 1.00 1.00 N ATOM 316 CA PHE A 69 -5.255 -22.644 -6.806 1.00 1.00 C ATOM 317 C PHE A 69 -5.110 -24.113 -6.587 1.00 1.00 C ATOM 318 O PHE A 69 -4.975 -24.828 -7.553 1.00 1.00 O ATOM 319 CB PHE A 69 -3.881 -21.926 -6.649 1.00 1.00 C ATOM 320 CG PHE A 69 -2.721 -22.822 -7.115 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.550 -23.128 -8.448 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.836 -23.334 -6.185 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.508 -23.935 -8.849 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.792 -24.142 -6.586 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.626 -24.443 -7.919 1.00 1.00 C ATOM 0 H PHE A 69 -5.795 -21.475 -5.118 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.624 -22.457 -7.814 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.884 -21.002 -7.227 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.731 -21.648 -5.606 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.237 -22.733 -9.182 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -1.962 -23.100 -5.138 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.382 -24.171 -9.895 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.105 -24.539 -5.854 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.191 -25.074 -8.235 1.00 1.00 H new ATOM 335 N ILE A 70 -5.158 -24.554 -5.360 1.00 1.00 N ATOM 336 CA ILE A 70 -4.992 -26.014 -5.224 1.00 1.00 C ATOM 337 C ILE A 70 -6.302 -26.718 -5.417 1.00 1.00 C ATOM 338 O ILE A 70 -6.345 -27.864 -5.823 1.00 1.00 O ATOM 339 CB ILE A 70 -4.359 -26.321 -3.848 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.170 -25.794 -2.684 1.00 1.00 C ATOM 341 CG2 ILE A 70 -2.926 -25.739 -3.789 1.00 1.00 C ATOM 342 CD1 ILE A 70 -6.255 -26.793 -2.288 1.00 1.00 C ATOM 0 H ILE A 70 -5.295 -24.010 -4.508 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.324 -26.387 -6.000 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.336 -27.406 -3.750 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -4.515 -25.605 -1.834 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.626 -24.841 -2.953 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -2.484 -25.958 -2.817 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.318 -26.189 -4.574 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -2.965 -24.659 -3.935 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -6.827 -26.396 -1.450 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -6.921 -26.961 -3.134 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -5.793 -27.736 -1.997 1.00 1.00 H new ATOM 354 N HIS A 71 -7.358 -26.009 -5.133 1.00 1.00 N ATOM 355 CA HIS A 71 -8.687 -26.656 -5.309 1.00 1.00 C ATOM 356 C HIS A 71 -8.905 -26.831 -6.811 1.00 1.00 C ATOM 357 O HIS A 71 -9.399 -27.828 -7.303 1.00 1.00 O ATOM 358 CB HIS A 71 -9.739 -25.739 -4.689 1.00 1.00 C ATOM 359 CG HIS A 71 -11.136 -26.363 -4.659 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.126 -25.720 -4.120 1.00 1.00 N ATOM 361 CD2 HIS A 71 -11.565 -27.581 -5.136 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.112 -26.564 -4.288 1.00 1.00 C ATOM 363 NE2 HIS A 71 -12.843 -27.697 -4.890 1.00 1.00 N ATOM 0 H HIS A 71 -7.363 -25.045 -4.799 1.00 1.00 H new ATOM 0 HA HIS A 71 -8.752 -27.630 -4.824 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.438 -25.486 -3.672 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.776 -24.806 -5.251 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -10.949 -28.317 -5.631 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.110 -26.336 -3.944 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -13.470 -28.471 -5.110 1.00 1.00 H new ATOM 371 N PHE A 72 -8.488 -25.800 -7.480 1.00 1.00 N ATOM 372 CA PHE A 72 -8.600 -25.730 -8.968 1.00 1.00 C ATOM 373 C PHE A 72 -7.543 -26.506 -9.727 1.00 1.00 C ATOM 374 O PHE A 72 -7.869 -27.242 -10.634 1.00 1.00 O ATOM 375 CB PHE A 72 -8.545 -24.246 -9.421 1.00 1.00 C ATOM 376 CG PHE A 72 -9.987 -23.736 -9.557 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.779 -24.187 -10.599 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.516 -22.834 -8.655 1.00 1.00 C ATOM 379 CE1 PHE A 72 -12.076 -23.744 -10.734 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.816 -22.389 -8.792 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.599 -22.844 -9.832 1.00 1.00 C ATOM 0 H PHE A 72 -8.062 -24.978 -7.051 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.554 -26.199 -9.208 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.996 -23.646 -8.695 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -8.018 -24.157 -10.371 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.377 -24.892 -11.312 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.909 -22.474 -7.837 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.685 -24.104 -11.550 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -12.221 -21.682 -8.083 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.616 -22.497 -9.939 1.00 1.00 H new ATOM 391 N ARG A 73 -6.311 -26.338 -9.348 1.00 1.00 N ATOM 392 CA ARG A 73 -5.206 -27.063 -10.055 1.00 1.00 C ATOM 393 C ARG A 73 -5.486 -28.567 -10.158 1.00 1.00 C ATOM 394 O ARG A 73 -5.098 -29.197 -11.121 1.00 1.00 O ATOM 395 CB ARG A 73 -3.887 -26.799 -9.289 1.00 1.00 C ATOM 396 CG ARG A 73 -2.664 -27.408 -10.002 1.00 1.00 C ATOM 397 CD ARG A 73 -2.472 -26.743 -11.388 1.00 1.00 C ATOM 398 NE ARG A 73 -1.185 -27.225 -11.971 1.00 1.00 N ATOM 399 CZ ARG A 73 -0.938 -27.041 -13.240 1.00 1.00 C ATOM 400 NH1 ARG A 73 -0.538 -25.869 -13.641 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.101 -28.037 -14.059 1.00 1.00 N ATOM 0 H ARG A 73 -6.014 -25.733 -8.582 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.129 -26.692 -11.077 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.742 -25.724 -9.179 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -3.963 -27.215 -8.284 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -1.770 -27.265 -9.394 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.800 -28.483 -10.121 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.303 -26.994 -12.047 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -2.460 -25.658 -11.289 1.00 1.00 H new ATOM 0 HE ARG A 73 -0.501 -27.697 -11.380 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -0.422 -25.112 -12.968 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -0.341 -25.708 -14.629 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -1.416 -28.941 -13.707 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -0.914 -27.915 -15.054 1.00 1.00 H new ATOM 415 N ILE A 74 -6.146 -29.111 -9.171 1.00 1.00 N ATOM 416 CA ILE A 74 -6.462 -30.573 -9.201 1.00 1.00 C ATOM 417 C ILE A 74 -7.696 -30.833 -10.086 1.00 1.00 C ATOM 418 O ILE A 74 -7.923 -31.937 -10.546 1.00 1.00 O ATOM 419 CB ILE A 74 -6.693 -31.008 -7.735 1.00 1.00 C ATOM 420 CG1 ILE A 74 -5.411 -30.639 -6.941 1.00 1.00 C ATOM 421 CG2 ILE A 74 -6.930 -32.540 -7.677 1.00 1.00 C ATOM 422 CD1 ILE A 74 -5.545 -30.991 -5.446 1.00 1.00 C ATOM 0 H ILE A 74 -6.480 -28.611 -8.347 1.00 1.00 H new ATOM 0 HA ILE A 74 -5.648 -31.154 -9.635 1.00 1.00 H new ATOM 0 HB ILE A 74 -7.566 -30.511 -7.312 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -4.556 -31.167 -7.364 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -5.211 -29.573 -7.047 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -7.093 -32.844 -6.643 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -7.807 -32.795 -8.272 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -6.058 -33.058 -8.075 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -4.628 -30.718 -4.924 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -6.384 -30.443 -5.017 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -5.718 -32.062 -5.338 1.00 1.00 H new ATOM 434 N GLY A 75 -8.457 -29.798 -10.301 1.00 1.00 N ATOM 435 CA GLY A 75 -9.692 -29.890 -11.136 1.00 1.00 C ATOM 436 C GLY A 75 -10.685 -28.801 -10.737 1.00 1.00 C ATOM 437 O GLY A 75 -11.471 -28.325 -11.528 1.00 1.00 O ATOM 0 H GLY A 75 -8.272 -28.868 -9.925 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -9.435 -29.788 -12.190 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -10.150 -30.872 -11.013 1.00 1.00 H new HETATM 441 N NH2 A 76 -10.706 -28.362 -9.516 1.00 1.00 N TER 444 NH2 A 76