USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=3 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 :FLIP amide:sc= -3.59! C(o=-8.2!,f=-6.5!) USER MOD Set 1.2: A 66 GLN : amide:sc= -2.96! C(o=-6.5!,f=-16!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0033 USER MOD Single : A 71 HIS : no HD1:sc= -0.401 X(o=-0.4,f=0.026) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 3.256 4.391 7.022 1.00 1.00 C HETATM 2 O ACE A 50A 2.972 3.417 7.686 1.00 1.00 O HETATM 3 CH3 ACE A 50A 4.511 5.200 7.319 1.00 1.00 C HETATM 0 H1 ACE A 50A 5.162 5.196 6.445 1.00 1.00 H new HETATM 0 H2 ACE A 50A 4.234 6.226 7.560 1.00 1.00 H new HETATM 0 H3 ACE A 50A 5.037 4.758 8.165 1.00 1.00 H new ATOM 7 N TYR A 50 2.524 4.802 6.023 1.00 1.00 N ATOM 8 CA TYR A 50 1.268 4.084 5.642 1.00 1.00 C ATOM 9 C TYR A 50 1.567 3.023 4.569 1.00 1.00 C ATOM 10 O TYR A 50 0.741 2.708 3.736 1.00 1.00 O ATOM 11 CB TYR A 50 0.244 5.136 5.129 1.00 1.00 C ATOM 12 CG TYR A 50 0.900 6.101 4.121 1.00 1.00 C ATOM 13 CD1 TYR A 50 1.011 5.760 2.788 1.00 1.00 C ATOM 14 CD2 TYR A 50 1.391 7.327 4.538 1.00 1.00 C ATOM 15 CE1 TYR A 50 1.600 6.625 1.890 1.00 1.00 C ATOM 16 CE2 TYR A 50 1.981 8.190 3.635 1.00 1.00 C ATOM 17 CZ TYR A 50 2.088 7.844 2.303 1.00 1.00 C ATOM 18 OH TYR A 50 2.673 8.697 1.389 1.00 1.00 O ATOM 0 H TYR A 50 2.743 5.614 5.446 1.00 1.00 H new ATOM 0 HA TYR A 50 0.849 3.564 6.503 1.00 1.00 H new ATOM 0 HB2 TYR A 50 -0.598 4.629 4.657 1.00 1.00 H new ATOM 0 HB3 TYR A 50 -0.155 5.701 5.971 1.00 1.00 H new ATOM 0 HD1 TYR A 50 0.633 4.808 2.446 1.00 1.00 H new ATOM 0 HD2 TYR A 50 1.312 7.611 5.577 1.00 1.00 H new ATOM 0 HE1 TYR A 50 1.679 6.343 0.851 1.00 1.00 H new ATOM 0 HE2 TYR A 50 2.361 9.142 3.974 1.00 1.00 H new ATOM 0 HH TYR A 50 2.963 9.515 1.844 1.00 1.00 H new ATOM 28 N GLY A 51 2.757 2.490 4.629 1.00 1.00 N ATOM 29 CA GLY A 51 3.189 1.442 3.644 1.00 1.00 C ATOM 30 C GLY A 51 3.405 0.129 4.379 1.00 1.00 C ATOM 31 O GLY A 51 4.421 -0.519 4.222 1.00 1.00 O ATOM 0 H GLY A 51 3.461 2.735 5.325 1.00 1.00 H new ATOM 0 HA2 GLY A 51 2.432 1.319 2.869 1.00 1.00 H new ATOM 0 HA3 GLY A 51 4.108 1.750 3.146 1.00 1.00 H new ATOM 35 N ASP A 52 2.437 -0.231 5.177 1.00 1.00 N ATOM 36 CA ASP A 52 2.540 -1.509 5.961 1.00 1.00 C ATOM 37 C ASP A 52 1.250 -2.336 5.947 1.00 1.00 C ATOM 38 O ASP A 52 1.229 -3.480 6.359 1.00 1.00 O ATOM 39 CB ASP A 52 2.918 -1.141 7.417 1.00 1.00 C ATOM 40 CG ASP A 52 4.261 -0.370 7.447 1.00 1.00 C ATOM 41 OD1 ASP A 52 4.225 0.812 7.135 1.00 1.00 O ATOM 42 OD2 ASP A 52 5.250 -1.002 7.781 1.00 1.00 O ATOM 0 H ASP A 52 1.578 0.299 5.324 1.00 1.00 H new ATOM 0 HA ASP A 52 3.300 -2.135 5.494 1.00 1.00 H new ATOM 0 HB2 ASP A 52 2.131 -0.531 7.861 1.00 1.00 H new ATOM 0 HB3 ASP A 52 2.997 -2.046 8.019 1.00 1.00 H new ATOM 47 N THR A 53 0.198 -1.753 5.443 1.00 1.00 N ATOM 48 CA THR A 53 -1.130 -2.429 5.370 1.00 1.00 C ATOM 49 C THR A 53 -1.027 -3.688 4.588 1.00 1.00 C ATOM 50 O THR A 53 -1.689 -4.691 4.790 1.00 1.00 O ATOM 51 CB THR A 53 -2.095 -1.433 4.721 1.00 1.00 C ATOM 52 OG1 THR A 53 -1.311 -0.932 3.639 1.00 1.00 O ATOM 53 CG2 THR A 53 -2.309 -0.185 5.592 1.00 1.00 C ATOM 0 H THR A 53 0.204 -0.805 5.066 1.00 1.00 H new ATOM 0 HA THR A 53 -1.491 -2.710 6.359 1.00 1.00 H new ATOM 0 HB THR A 53 -3.054 -1.905 4.507 1.00 1.00 H new ATOM 0 HG1 THR A 53 -1.832 -0.272 3.136 1.00 1.00 H new ATOM 0 HG21 THR A 53 -3.000 0.493 5.092 1.00 1.00 H new ATOM 0 HG22 THR A 53 -2.724 -0.481 6.556 1.00 1.00 H new ATOM 0 HG23 THR A 53 -1.355 0.319 5.747 1.00 1.00 H new ATOM 61 N TRP A 54 -0.127 -3.535 3.685 1.00 1.00 N ATOM 62 CA TRP A 54 0.172 -4.633 2.768 1.00 1.00 C ATOM 63 C TRP A 54 0.567 -5.923 3.491 1.00 1.00 C ATOM 64 O TRP A 54 0.450 -7.001 2.939 1.00 1.00 O ATOM 65 CB TRP A 54 1.278 -4.164 1.831 1.00 1.00 C ATOM 66 CG TRP A 54 0.700 -2.982 1.056 1.00 1.00 C ATOM 67 CD1 TRP A 54 0.917 -1.645 1.260 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.165 -3.051 -0.002 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.249 -0.917 0.405 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.417 -1.734 -0.376 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.763 -4.107 -0.678 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.278 -1.479 -1.443 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.620 -3.854 -1.741 1.00 1.00 C ATOM 74 CH2 TRP A 54 -1.879 -2.539 -2.126 1.00 1.00 C ATOM 0 H TRP A 54 0.420 -2.686 3.543 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.729 -4.883 2.208 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.164 -3.867 2.392 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.581 -4.963 1.155 1.00 1.00 H new ATOM 0 HD1 TRP A 54 1.559 -1.243 2.030 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.246 0.102 0.354 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.561 -5.124 -0.377 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.480 -0.461 -1.742 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.085 -4.674 -2.268 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.545 -2.340 -2.953 1.00 1.00 H new ATOM 85 N ALA A 55 1.021 -5.784 4.709 1.00 1.00 N ATOM 86 CA ALA A 55 1.421 -7.000 5.479 1.00 1.00 C ATOM 87 C ALA A 55 0.149 -7.818 5.727 1.00 1.00 C ATOM 88 O ALA A 55 0.163 -9.033 5.770 1.00 1.00 O ATOM 89 CB ALA A 55 2.050 -6.570 6.814 1.00 1.00 C ATOM 0 H ALA A 55 1.131 -4.896 5.198 1.00 1.00 H new ATOM 0 HA ALA A 55 2.152 -7.595 4.932 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.344 -7.454 7.380 1.00 1.00 H new ATOM 0 HB2 ALA A 55 2.929 -5.955 6.621 1.00 1.00 H new ATOM 0 HB3 ALA A 55 1.324 -5.996 7.390 1.00 1.00 H new ATOM 95 N GLY A 56 -0.935 -7.106 5.870 1.00 1.00 N ATOM 96 CA GLY A 56 -2.243 -7.774 6.118 1.00 1.00 C ATOM 97 C GLY A 56 -2.611 -8.407 4.791 1.00 1.00 C ATOM 98 O GLY A 56 -2.952 -9.569 4.714 1.00 1.00 O ATOM 0 H GLY A 56 -0.971 -6.088 5.826 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -2.162 -8.524 6.905 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.999 -7.057 6.438 1.00 1.00 H new ATOM 102 N VAL A 57 -2.517 -7.602 3.767 1.00 1.00 N ATOM 103 CA VAL A 57 -2.840 -8.067 2.395 1.00 1.00 C ATOM 104 C VAL A 57 -2.092 -9.379 2.071 1.00 1.00 C ATOM 105 O VAL A 57 -2.683 -10.341 1.601 1.00 1.00 O ATOM 106 CB VAL A 57 -2.456 -6.905 1.456 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.683 -7.316 0.000 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.339 -5.663 1.756 1.00 1.00 C ATOM 0 H VAL A 57 -2.225 -6.627 3.829 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.896 -8.308 2.277 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.406 -6.663 1.619 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.410 -6.491 -0.658 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.067 -8.185 -0.233 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.734 -7.566 -0.148 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -3.060 -4.848 1.088 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.388 -5.916 1.601 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -3.190 -5.352 2.790 1.00 1.00 H new ATOM 118 N GLU A 58 -0.808 -9.407 2.328 1.00 1.00 N ATOM 119 CA GLU A 58 -0.092 -10.679 2.013 1.00 1.00 C ATOM 120 C GLU A 58 -0.634 -11.853 2.803 1.00 1.00 C ATOM 121 O GLU A 58 -0.486 -12.970 2.361 1.00 1.00 O ATOM 122 CB GLU A 58 1.427 -10.579 2.320 1.00 1.00 C ATOM 123 CG GLU A 58 2.217 -10.372 1.015 1.00 1.00 C ATOM 124 CD GLU A 58 3.657 -10.871 1.235 1.00 1.00 C ATOM 125 OE1 GLU A 58 4.456 -10.061 1.676 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.868 -12.040 0.946 1.00 1.00 O ATOM 0 H GLU A 58 -0.250 -8.649 2.721 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.254 -10.841 0.947 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.614 -9.751 3.003 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.766 -11.487 2.819 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.747 -10.918 0.197 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.219 -9.318 0.736 1.00 1.00 H new ATOM 133 N ALA A 59 -1.253 -11.611 3.922 1.00 1.00 N ATOM 134 CA ALA A 59 -1.790 -12.769 4.717 1.00 1.00 C ATOM 135 C ALA A 59 -2.944 -13.420 3.950 1.00 1.00 C ATOM 136 O ALA A 59 -3.307 -14.557 4.170 1.00 1.00 O ATOM 137 CB ALA A 59 -2.287 -12.252 6.077 1.00 1.00 C ATOM 0 H ALA A 59 -1.413 -10.686 4.322 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.007 -13.510 4.875 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.679 -13.084 6.662 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.460 -11.789 6.615 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -3.076 -11.516 5.920 1.00 1.00 H new ATOM 143 N ILE A 60 -3.478 -12.645 3.055 1.00 1.00 N ATOM 144 CA ILE A 60 -4.614 -13.111 2.219 1.00 1.00 C ATOM 145 C ILE A 60 -4.035 -13.838 1.007 1.00 1.00 C ATOM 146 O ILE A 60 -4.359 -14.981 0.730 1.00 1.00 O ATOM 147 CB ILE A 60 -5.437 -11.852 1.804 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.529 -10.856 3.013 1.00 1.00 C ATOM 149 CG2 ILE A 60 -6.858 -12.294 1.398 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.159 -9.529 2.582 1.00 1.00 C ATOM 0 H ILE A 60 -3.170 -11.692 2.863 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.272 -13.799 2.749 1.00 1.00 H new ATOM 0 HB ILE A 60 -4.947 -11.355 0.967 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.121 -11.302 3.812 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.533 -10.676 3.417 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.441 -11.421 1.106 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -6.798 -12.987 0.559 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.341 -12.787 2.242 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.211 -8.856 3.438 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.551 -9.075 1.800 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.164 -9.710 2.201 1.00 1.00 H new ATOM 162 N ILE A 61 -3.162 -13.152 0.313 1.00 1.00 N ATOM 163 CA ILE A 61 -2.549 -13.773 -0.888 1.00 1.00 C ATOM 164 C ILE A 61 -1.791 -15.012 -0.426 1.00 1.00 C ATOM 165 O ILE A 61 -1.623 -15.928 -1.199 1.00 1.00 O ATOM 166 CB ILE A 61 -1.655 -12.694 -1.577 1.00 1.00 C ATOM 167 CG1 ILE A 61 -0.350 -12.461 -0.872 1.00 1.00 C ATOM 168 CG2 ILE A 61 -2.443 -11.368 -1.744 1.00 1.00 C ATOM 169 CD1 ILE A 61 0.656 -13.485 -1.355 1.00 1.00 C ATOM 0 H ILE A 61 -2.854 -12.203 0.526 1.00 1.00 H new ATOM 0 HA ILE A 61 -3.276 -14.101 -1.631 1.00 1.00 H new ATOM 0 HB ILE A 61 -1.396 -13.085 -2.561 1.00 1.00 H new ATOM 0 HG12 ILE A 61 0.012 -11.453 -1.072 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -0.484 -12.543 0.207 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -1.807 -10.625 -2.226 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -3.325 -11.544 -2.359 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -2.751 -11.002 -0.765 1.00 1.00 H new ATOM 0 HD11 ILE A 61 1.609 -13.326 -0.850 1.00 1.00 H new ATOM 0 HD12 ILE A 61 0.290 -14.487 -1.132 1.00 1.00 H new ATOM 0 HD13 ILE A 61 0.794 -13.380 -2.431 1.00 1.00 H new ATOM 181 N ARG A 62 -1.356 -15.002 0.811 1.00 1.00 N ATOM 182 CA ARG A 62 -0.605 -16.170 1.383 1.00 1.00 C ATOM 183 C ARG A 62 -1.412 -17.453 1.134 1.00 1.00 C ATOM 184 O ARG A 62 -0.834 -18.499 0.913 1.00 1.00 O ATOM 185 CB ARG A 62 -0.402 -15.975 2.923 1.00 1.00 C ATOM 186 CG ARG A 62 0.896 -16.657 3.437 1.00 1.00 C ATOM 187 CD ARG A 62 0.704 -18.157 3.682 1.00 1.00 C ATOM 188 NE ARG A 62 2.034 -18.739 4.042 1.00 1.00 N ATOM 189 CZ ARG A 62 2.246 -19.225 5.233 1.00 1.00 C ATOM 190 NH1 ARG A 62 2.243 -18.404 6.244 1.00 1.00 N ATOM 191 NH2 ARG A 62 2.454 -20.508 5.365 1.00 1.00 N ATOM 0 H ARG A 62 -1.490 -14.225 1.459 1.00 1.00 H new ATOM 0 HA ARG A 62 0.371 -16.243 0.903 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -0.365 -14.910 3.150 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -1.260 -16.385 3.455 1.00 1.00 H new ATOM 0 HG2 ARG A 62 1.695 -16.509 2.710 1.00 1.00 H new ATOM 0 HG3 ARG A 62 1.214 -16.177 4.363 1.00 1.00 H new ATOM 0 HD2 ARG A 62 -0.015 -18.323 4.484 1.00 1.00 H new ATOM 0 HD3 ARG A 62 0.305 -18.641 2.791 1.00 1.00 H new ATOM 0 HE ARG A 62 2.782 -18.756 3.349 1.00 1.00 H new ATOM 0 HH11 ARG A 62 2.078 -17.409 6.092 1.00 1.00 H new ATOM 0 HH12 ARG A 62 2.406 -18.756 7.187 1.00 1.00 H new ATOM 0 HH21 ARG A 62 2.449 -21.113 4.544 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.622 -20.905 6.289 1.00 1.00 H new ATOM 205 N ILE A 63 -2.724 -17.365 1.169 1.00 1.00 N ATOM 206 CA ILE A 63 -3.553 -18.600 0.930 1.00 1.00 C ATOM 207 C ILE A 63 -4.622 -18.459 -0.191 1.00 1.00 C ATOM 208 O ILE A 63 -5.316 -19.395 -0.553 1.00 1.00 O ATOM 209 CB ILE A 63 -4.172 -18.941 2.305 1.00 1.00 C ATOM 210 CG1 ILE A 63 -5.009 -20.203 2.176 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.072 -17.814 2.807 1.00 1.00 C ATOM 212 CD1 ILE A 63 -5.119 -20.891 3.522 1.00 1.00 C ATOM 0 H ILE A 63 -3.251 -16.510 1.349 1.00 1.00 H new ATOM 0 HA ILE A 63 -2.926 -19.405 0.548 1.00 1.00 H new ATOM 0 HB ILE A 63 -3.358 -19.082 3.016 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -6.003 -19.954 1.803 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -4.556 -20.877 1.449 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -5.491 -18.087 3.776 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -4.488 -16.900 2.909 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -5.881 -17.650 2.095 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -5.720 -21.794 3.421 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -4.123 -21.156 3.878 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -5.593 -20.218 4.237 1.00 1.00 H new ATOM 224 N LEU A 64 -4.684 -17.272 -0.718 1.00 1.00 N ATOM 225 CA LEU A 64 -5.635 -16.869 -1.798 1.00 1.00 C ATOM 226 C LEU A 64 -5.679 -17.855 -2.945 1.00 1.00 C ATOM 227 O LEU A 64 -6.564 -18.681 -3.046 1.00 1.00 O ATOM 228 CB LEU A 64 -5.205 -15.468 -2.286 1.00 1.00 C ATOM 229 CG LEU A 64 -6.110 -14.909 -3.411 1.00 1.00 C ATOM 230 CD1 LEU A 64 -7.512 -14.576 -2.865 1.00 1.00 C ATOM 231 CD2 LEU A 64 -5.467 -13.632 -3.985 1.00 1.00 C ATOM 0 H LEU A 64 -4.071 -16.511 -0.424 1.00 1.00 H new ATOM 0 HA LEU A 64 -6.648 -16.853 -1.396 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -5.216 -14.777 -1.443 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -4.177 -15.515 -2.645 1.00 1.00 H new ATOM 0 HG LEU A 64 -6.211 -15.663 -4.192 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -8.133 -14.185 -3.671 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -7.969 -15.479 -2.461 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -7.427 -13.828 -2.076 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -6.098 -13.232 -4.778 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -5.364 -12.889 -3.194 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -4.483 -13.870 -4.390 1.00 1.00 H new ATOM 243 N GLN A 65 -4.713 -17.764 -3.809 1.00 1.00 N ATOM 244 CA GLN A 65 -4.730 -18.706 -4.939 1.00 1.00 C ATOM 245 C GLN A 65 -4.181 -20.036 -4.503 1.00 1.00 C ATOM 246 O GLN A 65 -4.093 -20.947 -5.298 1.00 1.00 O ATOM 247 CB GLN A 65 -3.904 -18.112 -6.116 1.00 1.00 C ATOM 248 CG GLN A 65 -2.439 -17.731 -5.759 1.00 1.00 C ATOM 249 CD GLN A 65 -2.386 -16.431 -4.954 1.00 1.00 C ATOM 250 OE1 GLN A 65 -2.015 -16.469 -3.714 1.00 1.00 O flip ATOM 251 NE2 GLN A 65 -2.685 -15.360 -5.432 1.00 1.00 N flip ATOM 0 H GLN A 65 -3.939 -17.100 -3.781 1.00 1.00 H new ATOM 0 HA GLN A 65 -5.754 -18.861 -5.279 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -3.888 -18.835 -6.931 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -4.415 -17.224 -6.488 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -1.981 -18.536 -5.185 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -1.856 -17.620 -6.673 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -2.981 -15.301 -6.406 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -2.641 -14.516 -4.860 1.00 1.00 H new ATOM 260 N GLN A 66 -3.838 -20.139 -3.252 1.00 1.00 N ATOM 261 CA GLN A 66 -3.290 -21.432 -2.775 1.00 1.00 C ATOM 262 C GLN A 66 -4.461 -22.379 -2.577 1.00 1.00 C ATOM 263 O GLN A 66 -4.358 -23.560 -2.844 1.00 1.00 O ATOM 264 CB GLN A 66 -2.566 -21.257 -1.433 1.00 1.00 C ATOM 265 CG GLN A 66 -1.221 -20.465 -1.529 1.00 1.00 C ATOM 266 CD GLN A 66 -1.395 -18.961 -1.776 1.00 1.00 C ATOM 267 OE1 GLN A 66 -2.467 -18.465 -2.049 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.358 -18.178 -1.691 1.00 1.00 N ATOM 0 H GLN A 66 -3.911 -19.400 -2.553 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.577 -21.818 -3.503 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.230 -20.741 -0.739 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -2.366 -22.241 -1.010 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -0.661 -20.608 -0.605 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -0.620 -20.887 -2.334 1.00 1.00 H new ATOM 0 HE21 GLN A 66 0.557 -18.567 -1.463 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -0.461 -17.176 -1.852 1.00 1.00 H new ATOM 277 N LEU A 67 -5.556 -21.819 -2.130 1.00 1.00 N ATOM 278 CA LEU A 67 -6.747 -22.679 -1.896 1.00 1.00 C ATOM 279 C LEU A 67 -7.493 -22.829 -3.207 1.00 1.00 C ATOM 280 O LEU A 67 -8.179 -23.801 -3.457 1.00 1.00 O ATOM 281 CB LEU A 67 -7.596 -22.003 -0.770 1.00 1.00 C ATOM 282 CG LEU A 67 -8.285 -20.671 -1.186 1.00 1.00 C ATOM 283 CD1 LEU A 67 -9.631 -20.933 -1.914 1.00 1.00 C ATOM 284 CD2 LEU A 67 -8.564 -19.817 0.068 1.00 1.00 C ATOM 0 H LEU A 67 -5.674 -20.827 -1.922 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.489 -23.684 -1.563 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.362 -22.705 -0.440 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -6.950 -21.810 0.087 1.00 1.00 H new ATOM 0 HG LEU A 67 -7.612 -20.147 -1.865 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -10.086 -19.982 -2.191 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.450 -21.524 -2.812 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -10.303 -21.478 -1.251 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -9.046 -18.885 -0.226 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -9.219 -20.367 0.744 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -7.624 -19.595 0.574 1.00 1.00 H new ATOM 296 N LEU A 68 -7.331 -21.849 -4.042 1.00 1.00 N ATOM 297 CA LEU A 68 -8.011 -21.893 -5.354 1.00 1.00 C ATOM 298 C LEU A 68 -7.254 -22.779 -6.296 1.00 1.00 C ATOM 299 O LEU A 68 -7.869 -23.481 -7.067 1.00 1.00 O ATOM 300 CB LEU A 68 -8.095 -20.467 -5.918 1.00 1.00 C ATOM 301 CG LEU A 68 -8.951 -19.524 -5.021 1.00 1.00 C ATOM 302 CD1 LEU A 68 -8.874 -18.088 -5.587 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.439 -19.963 -5.041 1.00 1.00 C ATOM 0 H LEU A 68 -6.758 -21.022 -3.872 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.016 -22.298 -5.234 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.089 -20.058 -6.015 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.524 -20.500 -6.919 1.00 1.00 H new ATOM 0 HG LEU A 68 -8.567 -19.568 -4.002 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -9.470 -17.420 -4.966 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -7.837 -17.753 -5.589 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.261 -18.077 -6.606 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.024 -19.294 -4.410 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -10.817 -19.921 -6.062 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.523 -20.983 -4.665 1.00 1.00 H new ATOM 315 N PHE A 69 -5.958 -22.760 -6.224 1.00 1.00 N ATOM 316 CA PHE A 69 -5.165 -23.610 -7.135 1.00 1.00 C ATOM 317 C PHE A 69 -5.430 -25.034 -6.775 1.00 1.00 C ATOM 318 O PHE A 69 -5.468 -25.873 -7.649 1.00 1.00 O ATOM 319 CB PHE A 69 -3.673 -23.256 -6.960 1.00 1.00 C ATOM 320 CG PHE A 69 -2.754 -24.442 -7.265 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.582 -24.901 -8.549 1.00 1.00 C ATOM 322 CD2 PHE A 69 -2.082 -25.059 -6.226 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.744 -25.967 -8.796 1.00 1.00 C ATOM 324 CE2 PHE A 69 -1.245 -26.124 -6.468 1.00 1.00 C ATOM 325 CZ PHE A 69 -1.075 -26.578 -7.756 1.00 1.00 C ATOM 0 H PHE A 69 -5.416 -22.192 -5.573 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.436 -23.450 -8.179 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.420 -22.425 -7.618 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.500 -22.918 -5.938 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.104 -24.426 -9.366 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.215 -24.702 -5.216 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.611 -26.325 -9.806 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.724 -26.601 -5.651 1.00 1.00 H new ATOM 0 HZ PHE A 69 -0.418 -27.412 -7.952 1.00 1.00 H new ATOM 335 N ILE A 70 -5.623 -25.279 -5.508 1.00 1.00 N ATOM 336 CA ILE A 70 -5.873 -26.692 -5.175 1.00 1.00 C ATOM 337 C ILE A 70 -7.323 -27.024 -5.396 1.00 1.00 C ATOM 338 O ILE A 70 -7.654 -28.152 -5.710 1.00 1.00 O ATOM 339 CB ILE A 70 -5.407 -26.934 -3.719 1.00 1.00 C ATOM 340 CG1 ILE A 70 -6.098 -26.026 -2.720 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.881 -26.722 -3.639 1.00 1.00 C ATOM 342 CD1 ILE A 70 -7.414 -26.660 -2.272 1.00 1.00 C ATOM 0 H ILE A 70 -5.619 -24.607 -4.740 1.00 1.00 H new ATOM 0 HA ILE A 70 -5.308 -27.359 -5.826 1.00 1.00 H new ATOM 0 HB ILE A 70 -5.674 -27.957 -3.455 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -5.452 -25.859 -1.858 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.287 -25.051 -3.170 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.543 -26.890 -2.616 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.381 -27.424 -4.306 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.639 -25.702 -3.938 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -7.908 -26.005 -1.554 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -8.061 -26.804 -3.137 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -7.213 -27.624 -1.805 1.00 1.00 H new ATOM 354 N HIS A 71 -8.173 -26.043 -5.248 1.00 1.00 N ATOM 355 CA HIS A 71 -9.614 -26.371 -5.468 1.00 1.00 C ATOM 356 C HIS A 71 -9.782 -26.663 -6.958 1.00 1.00 C ATOM 357 O HIS A 71 -10.492 -27.554 -7.384 1.00 1.00 O ATOM 358 CB HIS A 71 -10.476 -25.170 -5.042 1.00 1.00 C ATOM 359 CG HIS A 71 -11.971 -25.534 -4.993 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.844 -24.688 -4.534 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.602 -26.694 -5.380 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.957 -25.361 -4.658 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.883 -26.568 -5.156 1.00 1.00 N ATOM 0 H HIS A 71 -7.952 -25.079 -4.998 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.928 -27.234 -4.880 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -10.154 -24.820 -4.061 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -10.324 -24.347 -5.740 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -12.119 -27.564 -5.799 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.904 -24.936 -4.360 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.633 -27.239 -5.326 1.00 1.00 H new ATOM 371 N PHE A 72 -9.079 -25.864 -7.701 1.00 1.00 N ATOM 372 CA PHE A 72 -9.101 -25.979 -9.193 1.00 1.00 C ATOM 373 C PHE A 72 -8.305 -27.167 -9.715 1.00 1.00 C ATOM 374 O PHE A 72 -8.775 -27.910 -10.552 1.00 1.00 O ATOM 375 CB PHE A 72 -8.542 -24.662 -9.813 1.00 1.00 C ATOM 376 CG PHE A 72 -9.747 -23.762 -10.130 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.432 -23.129 -9.109 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.173 -23.583 -11.436 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.527 -22.333 -9.387 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.267 -22.787 -11.712 1.00 1.00 C ATOM 381 CZ PHE A 72 -11.945 -22.162 -10.690 1.00 1.00 C ATOM 0 H PHE A 72 -8.479 -25.123 -7.339 1.00 1.00 H new ATOM 0 HA PHE A 72 -10.137 -26.142 -9.489 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.864 -24.167 -9.118 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.972 -24.874 -10.717 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.109 -23.258 -8.087 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.646 -24.069 -12.244 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.056 -21.844 -8.582 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -11.592 -22.654 -12.733 1.00 1.00 H new ATOM 0 HZ PHE A 72 -12.801 -21.540 -10.908 1.00 1.00 H new ATOM 391 N ARG A 73 -7.116 -27.330 -9.209 1.00 1.00 N ATOM 392 CA ARG A 73 -6.260 -28.470 -9.667 1.00 1.00 C ATOM 393 C ARG A 73 -6.974 -29.823 -9.550 1.00 1.00 C ATOM 394 O ARG A 73 -6.744 -30.704 -10.354 1.00 1.00 O ATOM 395 CB ARG A 73 -4.955 -28.458 -8.832 1.00 1.00 C ATOM 396 CG ARG A 73 -4.058 -29.655 -9.224 1.00 1.00 C ATOM 397 CD ARG A 73 -2.616 -29.437 -8.733 1.00 1.00 C ATOM 398 NE ARG A 73 -2.627 -29.122 -7.273 1.00 1.00 N ATOM 399 CZ ARG A 73 -2.502 -30.081 -6.401 1.00 1.00 C ATOM 400 NH1 ARG A 73 -3.579 -30.675 -5.968 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.300 -30.401 -6.008 1.00 1.00 N ATOM 0 H ARG A 73 -6.696 -26.728 -8.500 1.00 1.00 H new ATOM 0 HA ARG A 73 -6.036 -28.340 -10.726 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.419 -27.523 -8.996 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -5.194 -28.506 -7.770 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -4.459 -30.573 -8.794 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -4.064 -29.781 -10.307 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -2.019 -30.330 -8.918 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -2.151 -28.622 -9.288 1.00 1.00 H new ATOM 0 HE ARG A 73 -2.732 -28.157 -6.959 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -4.494 -30.386 -6.312 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -3.506 -31.429 -5.285 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -0.492 -29.904 -6.383 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -1.168 -31.148 -5.326 1.00 1.00 H new ATOM 415 N ILE A 74 -7.821 -29.971 -8.565 1.00 1.00 N ATOM 416 CA ILE A 74 -8.550 -31.273 -8.405 1.00 1.00 C ATOM 417 C ILE A 74 -9.738 -31.361 -9.386 1.00 1.00 C ATOM 418 O ILE A 74 -10.337 -32.405 -9.581 1.00 1.00 O ATOM 419 CB ILE A 74 -9.006 -31.351 -6.924 1.00 1.00 C ATOM 420 CG1 ILE A 74 -7.715 -31.271 -6.063 1.00 1.00 C ATOM 421 CG2 ILE A 74 -9.726 -32.689 -6.654 1.00 1.00 C ATOM 422 CD1 ILE A 74 -8.010 -31.443 -4.558 1.00 1.00 C ATOM 0 H ILE A 74 -8.041 -29.258 -7.870 1.00 1.00 H new ATOM 0 HA ILE A 74 -7.906 -32.120 -8.641 1.00 1.00 H new ATOM 0 HB ILE A 74 -9.700 -30.544 -6.686 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -7.016 -32.043 -6.386 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -7.228 -30.310 -6.229 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -10.040 -32.729 -5.611 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -10.601 -32.768 -7.300 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -9.047 -33.516 -6.860 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -7.079 -31.380 -3.995 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -8.688 -30.656 -4.228 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -8.472 -32.415 -4.387 1.00 1.00 H new ATOM 434 N GLY A 75 -10.040 -30.245 -9.983 1.00 1.00 N ATOM 435 CA GLY A 75 -11.161 -30.161 -10.961 1.00 1.00 C ATOM 436 C GLY A 75 -12.488 -30.222 -10.215 1.00 1.00 C ATOM 437 O GLY A 75 -13.233 -29.269 -10.150 1.00 1.00 O ATOM 0 H GLY A 75 -9.546 -29.366 -9.831 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -11.093 -29.234 -11.530 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -11.096 -30.980 -11.677 1.00 1.00 H new HETATM 441 N NH2 A 76 -12.818 -31.338 -9.640 1.00 1.00 N TER 444 NH2 A 76