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 USER MOD Single : A 65 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 66 GLN : amide:sc= 0.737 K(o=0.74,f=-0.064) USER MOD Single : A 71 HIS : no HD1:sc= -0.724 K(o=-0.72,f=-0.14) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 4.359 -3.305 -0.961 1.00 1.00 C HETATM 2 O ACE A 50A 3.690 -3.403 0.046 1.00 1.00 O HETATM 3 CH3 ACE A 50A 3.705 -3.242 -2.336 1.00 1.00 C HETATM 0 H1 ACE A 50A 3.972 -2.304 -2.823 1.00 1.00 H new HETATM 0 H2 ACE A 50A 4.052 -4.078 -2.943 1.00 1.00 H new HETATM 0 H3 ACE A 50A 2.622 -3.298 -2.227 1.00 1.00 H new ATOM 7 N TYR A 50 5.661 -3.240 -0.923 1.00 1.00 N ATOM 8 CA TYR A 50 6.382 -3.295 0.391 1.00 1.00 C ATOM 9 C TYR A 50 6.293 -1.912 1.066 1.00 1.00 C ATOM 10 O TYR A 50 7.290 -1.335 1.455 1.00 1.00 O ATOM 11 CB TYR A 50 7.863 -3.694 0.122 1.00 1.00 C ATOM 12 CG TYR A 50 7.902 -4.943 -0.776 1.00 1.00 C ATOM 13 CD1 TYR A 50 7.359 -6.141 -0.349 1.00 1.00 C ATOM 14 CD2 TYR A 50 8.472 -4.882 -2.035 1.00 1.00 C ATOM 15 CE1 TYR A 50 7.384 -7.253 -1.164 1.00 1.00 C ATOM 16 CE2 TYR A 50 8.496 -5.996 -2.847 1.00 1.00 C ATOM 17 CZ TYR A 50 7.950 -7.188 -2.414 1.00 1.00 C ATOM 18 OH TYR A 50 7.954 -8.314 -3.209 1.00 1.00 O ATOM 0 H TYR A 50 6.262 -3.151 -1.742 1.00 1.00 H new ATOM 0 HA TYR A 50 5.933 -4.033 1.056 1.00 1.00 H new ATOM 0 HB2 TYR A 50 8.391 -2.871 -0.359 1.00 1.00 H new ATOM 0 HB3 TYR A 50 8.374 -3.894 1.064 1.00 1.00 H new ATOM 0 HD1 TYR A 50 6.911 -6.206 0.632 1.00 1.00 H new ATOM 0 HD2 TYR A 50 8.901 -3.955 -2.384 1.00 1.00 H new ATOM 0 HE1 TYR A 50 6.956 -8.182 -0.817 1.00 1.00 H new ATOM 0 HE2 TYR A 50 8.945 -5.936 -3.828 1.00 1.00 H new ATOM 0 HH TYR A 50 8.388 -8.110 -4.063 1.00 1.00 H new ATOM 28 N GLY A 51 5.088 -1.415 1.185 1.00 1.00 N ATOM 29 CA GLY A 51 4.870 -0.081 1.823 1.00 1.00 C ATOM 30 C GLY A 51 4.795 -0.240 3.333 1.00 1.00 C ATOM 31 O GLY A 51 5.290 0.596 4.059 1.00 1.00 O ATOM 0 H GLY A 51 4.239 -1.880 0.865 1.00 1.00 H new ATOM 0 HA2 GLY A 51 5.683 0.596 1.559 1.00 1.00 H new ATOM 0 HA3 GLY A 51 3.949 0.365 1.449 1.00 1.00 H new ATOM 35 N ASP A 52 4.166 -1.320 3.747 1.00 1.00 N ATOM 36 CA ASP A 52 3.971 -1.689 5.195 1.00 1.00 C ATOM 37 C ASP A 52 2.630 -2.387 5.468 1.00 1.00 C ATOM 38 O ASP A 52 2.580 -3.312 6.251 1.00 1.00 O ATOM 39 CB ASP A 52 4.021 -0.437 6.175 1.00 1.00 C ATOM 40 CG ASP A 52 3.057 0.727 5.810 1.00 1.00 C ATOM 41 OD1 ASP A 52 2.324 0.603 4.837 1.00 1.00 O ATOM 42 OD2 ASP A 52 3.108 1.697 6.546 1.00 1.00 O ATOM 0 H ASP A 52 3.758 -1.997 3.103 1.00 1.00 H new ATOM 0 HA ASP A 52 4.804 -2.365 5.390 1.00 1.00 H new ATOM 0 HB2 ASP A 52 3.790 -0.776 7.185 1.00 1.00 H new ATOM 0 HB3 ASP A 52 5.040 -0.051 6.194 1.00 1.00 H new ATOM 47 N THR A 53 1.569 -1.967 4.827 1.00 1.00 N ATOM 48 CA THR A 53 0.241 -2.607 5.075 1.00 1.00 C ATOM 49 C THR A 53 -0.105 -3.769 4.197 1.00 1.00 C ATOM 50 O THR A 53 -0.994 -4.554 4.483 1.00 1.00 O ATOM 51 CB THR A 53 -0.820 -1.465 4.976 1.00 1.00 C ATOM 52 OG1 THR A 53 -2.101 -2.033 5.210 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.928 -0.890 3.552 1.00 1.00 C ATOM 0 H THR A 53 1.564 -1.210 4.144 1.00 1.00 H new ATOM 0 HA THR A 53 0.268 -3.070 6.061 1.00 1.00 H new ATOM 0 HB THR A 53 -0.522 -0.693 5.686 1.00 1.00 H new ATOM 0 HG1 THR A 53 -2.784 -1.333 5.154 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.678 -0.100 3.535 1.00 1.00 H new ATOM 0 HG22 THR A 53 0.037 -0.481 3.250 1.00 1.00 H new ATOM 0 HG23 THR A 53 -1.219 -1.681 2.861 1.00 1.00 H new ATOM 61 N TRP A 54 0.637 -3.841 3.147 1.00 1.00 N ATOM 62 CA TRP A 54 0.395 -4.945 2.191 1.00 1.00 C ATOM 63 C TRP A 54 0.662 -6.298 2.811 1.00 1.00 C ATOM 64 O TRP A 54 0.140 -7.301 2.363 1.00 1.00 O ATOM 65 CB TRP A 54 1.278 -4.729 0.980 1.00 1.00 C ATOM 66 CG TRP A 54 0.743 -3.497 0.245 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.126 -2.181 0.347 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.259 -3.506 -0.681 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.427 -1.414 -0.452 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.421 -2.186 -1.089 1.00 1.00 C ATOM 71 CE3 TRP A 54 -1.046 -4.517 -1.216 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.387 -1.880 -2.045 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -2.008 -4.213 -2.168 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.179 -2.894 -2.584 1.00 1.00 C ATOM 0 H TRP A 54 1.391 -3.197 2.906 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.655 -4.938 1.900 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.314 -4.577 1.281 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.260 -5.603 0.329 1.00 1.00 H new ATOM 0 HD1 TRP A 54 1.906 -1.824 1.004 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.524 -0.404 -0.559 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.909 -5.538 -0.892 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.523 -0.859 -2.369 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.623 -4.996 -2.586 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.927 -2.656 -3.326 1.00 1.00 H new ATOM 85 N ALA A 55 1.463 -6.295 3.841 1.00 1.00 N ATOM 86 CA ALA A 55 1.774 -7.591 4.516 1.00 1.00 C ATOM 87 C ALA A 55 0.438 -8.236 4.951 1.00 1.00 C ATOM 88 O ALA A 55 0.324 -9.440 5.073 1.00 1.00 O ATOM 89 CB ALA A 55 2.667 -7.300 5.728 1.00 1.00 C ATOM 0 H ALA A 55 1.909 -5.469 4.240 1.00 1.00 H new ATOM 0 HA ALA A 55 2.299 -8.277 3.851 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.906 -8.234 6.236 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.588 -6.822 5.395 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.142 -6.637 6.416 1.00 1.00 H new ATOM 95 N GLY A 56 -0.542 -7.387 5.154 1.00 1.00 N ATOM 96 CA GLY A 56 -1.884 -7.878 5.578 1.00 1.00 C ATOM 97 C GLY A 56 -2.484 -8.567 4.370 1.00 1.00 C ATOM 98 O GLY A 56 -2.904 -9.699 4.443 1.00 1.00 O ATOM 0 H GLY A 56 -0.466 -6.376 5.043 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.798 -8.568 6.417 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.514 -7.052 5.908 1.00 1.00 H new ATOM 102 N VAL A 57 -2.495 -7.857 3.275 1.00 1.00 N ATOM 103 CA VAL A 57 -3.046 -8.390 1.999 1.00 1.00 C ATOM 104 C VAL A 57 -2.398 -9.752 1.718 1.00 1.00 C ATOM 105 O VAL A 57 -3.044 -10.726 1.368 1.00 1.00 O ATOM 106 CB VAL A 57 -2.721 -7.336 0.928 1.00 1.00 C ATOM 107 CG1 VAL A 57 -3.071 -7.868 -0.471 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.551 -6.054 1.193 1.00 1.00 C ATOM 0 H VAL A 57 -2.135 -6.905 3.212 1.00 1.00 H new ATOM 0 HA VAL A 57 -4.123 -8.557 2.023 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.655 -7.112 0.975 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.835 -7.110 -1.218 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.492 -8.769 -0.673 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -4.135 -8.103 -0.515 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -3.320 -5.307 0.433 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.614 -6.294 1.154 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -3.304 -5.658 2.178 1.00 1.00 H new ATOM 118 N GLU A 58 -1.108 -9.773 1.888 1.00 1.00 N ATOM 119 CA GLU A 58 -0.367 -11.047 1.650 1.00 1.00 C ATOM 120 C GLU A 58 -0.866 -12.169 2.552 1.00 1.00 C ATOM 121 O GLU A 58 -0.787 -13.321 2.182 1.00 1.00 O ATOM 122 CB GLU A 58 1.136 -10.831 1.910 1.00 1.00 C ATOM 123 CG GLU A 58 1.847 -10.333 0.632 1.00 1.00 C ATOM 124 CD GLU A 58 2.916 -11.365 0.205 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.532 -12.502 -0.029 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.059 -10.942 0.139 1.00 1.00 O ATOM 0 H GLU A 58 -0.538 -8.978 2.177 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.538 -11.337 0.613 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.270 -10.106 2.713 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.590 -11.764 2.244 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.122 -10.191 -0.169 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.313 -9.365 0.815 1.00 1.00 H new ATOM 133 N ALA A 59 -1.383 -11.835 3.697 1.00 1.00 N ATOM 134 CA ALA A 59 -1.871 -12.928 4.600 1.00 1.00 C ATOM 135 C ALA A 59 -3.135 -13.546 4.008 1.00 1.00 C ATOM 136 O ALA A 59 -3.565 -14.619 4.383 1.00 1.00 O ATOM 137 CB ALA A 59 -2.169 -12.337 5.991 1.00 1.00 C ATOM 0 H ALA A 59 -1.491 -10.883 4.047 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.110 -13.702 4.695 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.524 -13.126 6.653 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.259 -11.900 6.403 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.934 -11.566 5.902 1.00 1.00 H new ATOM 143 N ILE A 60 -3.688 -12.828 3.077 1.00 1.00 N ATOM 144 CA ILE A 60 -4.923 -13.276 2.396 1.00 1.00 C ATOM 145 C ILE A 60 -4.486 -14.087 1.194 1.00 1.00 C ATOM 146 O ILE A 60 -4.851 -15.234 1.076 1.00 1.00 O ATOM 147 CB ILE A 60 -5.731 -12.022 1.973 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.710 -11.003 3.151 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.185 -12.440 1.661 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.397 -9.709 2.756 1.00 1.00 C ATOM 0 H ILE A 60 -3.326 -11.931 2.754 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.560 -13.885 3.037 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.294 -11.565 1.085 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.208 -11.434 4.020 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.680 -10.799 3.443 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.760 -11.563 1.363 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.188 -13.169 0.850 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.635 -12.883 2.549 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.370 -9.012 3.594 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.882 -9.269 1.902 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.433 -9.914 2.488 1.00 1.00 H new ATOM 162 N ILE A 61 -3.705 -13.494 0.332 1.00 1.00 N ATOM 163 CA ILE A 61 -3.251 -14.244 -0.873 1.00 1.00 C ATOM 164 C ILE A 61 -2.570 -15.534 -0.420 1.00 1.00 C ATOM 165 O ILE A 61 -2.665 -16.549 -1.082 1.00 1.00 O ATOM 166 CB ILE A 61 -2.338 -13.264 -1.685 1.00 1.00 C ATOM 167 CG1 ILE A 61 -0.997 -13.070 -1.052 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.034 -11.890 -1.885 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.083 -14.180 -1.532 1.00 1.00 C ATOM 0 H ILE A 61 -3.365 -12.535 0.408 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.061 -14.562 -1.529 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.177 -13.729 -2.658 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.587 -12.097 -1.321 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.083 -13.091 0.034 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.378 -11.229 -2.452 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -3.967 -12.031 -2.431 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.246 -11.445 -0.913 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.903 -14.059 -1.083 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.499 -15.145 -1.241 1.00 1.00 H new ATOM 0 HD13 ILE A 61 0.005 -14.135 -2.618 1.00 1.00 H new ATOM 181 N ARG A 62 -1.908 -15.446 0.706 1.00 1.00 N ATOM 182 CA ARG A 62 -1.197 -16.623 1.284 1.00 1.00 C ATOM 183 C ARG A 62 -2.098 -17.854 1.406 1.00 1.00 C ATOM 184 O ARG A 62 -1.596 -18.962 1.414 1.00 1.00 O ATOM 185 CB ARG A 62 -0.677 -16.219 2.665 1.00 1.00 C ATOM 186 CG ARG A 62 0.746 -15.617 2.550 1.00 1.00 C ATOM 187 CD ARG A 62 1.754 -16.756 2.646 1.00 1.00 C ATOM 188 NE ARG A 62 1.552 -17.353 3.998 1.00 1.00 N ATOM 189 CZ ARG A 62 1.613 -18.642 4.178 1.00 1.00 C ATOM 190 NH1 ARG A 62 0.751 -19.425 3.588 1.00 1.00 N ATOM 191 NH2 ARG A 62 2.550 -19.095 4.956 1.00 1.00 N ATOM 0 H ARG A 62 -1.830 -14.592 1.258 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.382 -16.902 0.616 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.351 -15.491 3.116 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.659 -17.088 3.323 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.859 -15.088 1.604 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.917 -14.890 3.344 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.588 -17.495 1.862 1.00 1.00 H new ATOM 0 HD3 ARG A 62 2.773 -16.389 2.527 1.00 1.00 H new ATOM 0 HE ARG A 62 1.363 -16.743 4.793 1.00 1.00 H new ATOM 0 HH11 ARG A 62 0.030 -19.028 2.986 1.00 1.00 H new ATOM 0 HH12 ARG A 62 0.799 -20.434 3.729 1.00 1.00 H new ATOM 0 HH21 ARG A 62 3.202 -18.448 5.399 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.633 -20.098 5.124 1.00 1.00 H new ATOM 205 N ILE A 63 -3.384 -17.619 1.499 1.00 1.00 N ATOM 206 CA ILE A 63 -4.372 -18.738 1.626 1.00 1.00 C ATOM 207 C ILE A 63 -5.523 -18.711 0.579 1.00 1.00 C ATOM 208 O ILE A 63 -5.990 -19.733 0.111 1.00 1.00 O ATOM 209 CB ILE A 63 -4.892 -18.658 3.078 1.00 1.00 C ATOM 210 CG1 ILE A 63 -5.941 -19.736 3.306 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.528 -17.298 3.366 1.00 1.00 C ATOM 212 CD1 ILE A 63 -5.967 -20.111 4.784 1.00 1.00 C ATOM 0 H ILE A 63 -3.797 -16.687 1.492 1.00 1.00 H new ATOM 0 HA ILE A 63 -3.886 -19.690 1.413 1.00 1.00 H new ATOM 0 HB ILE A 63 -4.041 -18.801 3.744 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -6.921 -19.377 2.993 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -5.714 -20.614 2.700 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -5.884 -17.274 4.396 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -4.788 -16.512 3.219 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.367 -17.138 2.688 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -6.718 -20.883 4.950 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -4.988 -20.487 5.081 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -6.214 -19.231 5.378 1.00 1.00 H new ATOM 224 N LEU A 64 -5.913 -17.513 0.246 1.00 1.00 N ATOM 225 CA LEU A 64 -7.001 -17.187 -0.722 1.00 1.00 C ATOM 226 C LEU A 64 -6.805 -17.984 -1.992 1.00 1.00 C ATOM 227 O LEU A 64 -7.411 -19.018 -2.194 1.00 1.00 O ATOM 228 CB LEU A 64 -6.929 -15.652 -0.951 1.00 1.00 C ATOM 229 CG LEU A 64 -7.937 -15.134 -2.001 1.00 1.00 C ATOM 230 CD1 LEU A 64 -9.372 -15.173 -1.435 1.00 1.00 C ATOM 231 CD2 LEU A 64 -7.570 -13.679 -2.366 1.00 1.00 C ATOM 0 H LEU A 64 -5.482 -16.678 0.642 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.991 -17.452 -0.352 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -7.110 -15.143 -0.004 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.920 -15.387 -1.267 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.893 -15.769 -2.886 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.070 -14.805 -2.187 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -9.631 -16.198 -1.170 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -9.430 -14.543 -0.547 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -8.274 -13.301 -3.107 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -7.615 -13.057 -1.472 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -6.561 -13.650 -2.777 1.00 1.00 H new ATOM 243 N GLN A 65 -5.945 -17.504 -2.843 1.00 1.00 N ATOM 244 CA GLN A 65 -5.753 -18.283 -4.082 1.00 1.00 C ATOM 245 C GLN A 65 -4.933 -19.518 -3.780 1.00 1.00 C ATOM 246 O GLN A 65 -4.679 -20.307 -4.663 1.00 1.00 O ATOM 247 CB GLN A 65 -5.044 -17.419 -5.126 1.00 1.00 C ATOM 248 CG GLN A 65 -3.651 -16.960 -4.627 1.00 1.00 C ATOM 249 CD GLN A 65 -2.921 -16.258 -5.772 1.00 1.00 C ATOM 250 OE1 GLN A 65 -3.448 -16.039 -6.843 1.00 1.00 O ATOM 251 NE2 GLN A 65 -1.693 -15.876 -5.595 1.00 1.00 N ATOM 0 H GLN A 65 -5.395 -16.651 -2.741 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.722 -18.589 -4.476 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -4.933 -17.983 -6.052 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.656 -16.547 -5.355 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -3.758 -16.285 -3.778 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.073 -17.817 -4.281 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -1.229 -16.049 -4.703 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -1.193 -15.403 -6.347 1.00 1.00 H new ATOM 260 N GLN A 66 -4.547 -19.676 -2.549 1.00 1.00 N ATOM 261 CA GLN A 66 -3.737 -20.873 -2.201 1.00 1.00 C ATOM 262 C GLN A 66 -4.693 -22.073 -2.162 1.00 1.00 C ATOM 263 O GLN A 66 -4.336 -23.168 -2.553 1.00 1.00 O ATOM 264 CB GLN A 66 -3.097 -20.658 -0.820 1.00 1.00 C ATOM 265 CG GLN A 66 -1.846 -21.539 -0.639 1.00 1.00 C ATOM 266 CD GLN A 66 -0.676 -20.904 -1.392 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.302 -21.321 -2.468 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.077 -19.885 -0.846 1.00 1.00 N ATOM 0 H GLN A 66 -4.752 -19.040 -1.779 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.944 -21.045 -2.929 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -2.826 -19.609 -0.702 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.823 -20.889 -0.040 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.604 -21.636 0.419 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -2.035 -22.544 -1.016 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -0.391 -19.534 0.059 1.00 1.00 H new ATOM 0 HE22 GLN A 66 0.706 -19.438 -1.323 1.00 1.00 H new ATOM 277 N LEU A 67 -5.898 -21.829 -1.708 1.00 1.00 N ATOM 278 CA LEU A 67 -6.876 -22.950 -1.631 1.00 1.00 C ATOM 279 C LEU A 67 -7.583 -23.059 -2.969 1.00 1.00 C ATOM 280 O LEU A 67 -8.061 -24.102 -3.378 1.00 1.00 O ATOM 281 CB LEU A 67 -7.842 -22.659 -0.429 1.00 1.00 C ATOM 282 CG LEU A 67 -8.722 -21.379 -0.500 1.00 1.00 C ATOM 283 CD1 LEU A 67 -9.907 -21.549 -1.473 1.00 1.00 C ATOM 284 CD2 LEU A 67 -9.315 -21.118 0.905 1.00 1.00 C ATOM 0 H LEU A 67 -6.239 -20.920 -1.394 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.403 -23.914 -1.444 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.506 -23.516 -0.318 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -7.240 -22.602 0.478 1.00 1.00 H new ATOM 0 HG LEU A 67 -8.094 -20.558 -0.847 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -10.496 -20.632 -1.493 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.529 -21.759 -2.474 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -10.534 -22.376 -1.141 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -9.937 -20.223 0.877 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -9.921 -21.972 1.208 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -8.505 -20.975 1.621 1.00 1.00 H new ATOM 296 N LEU A 68 -7.622 -21.949 -3.644 1.00 1.00 N ATOM 297 CA LEU A 68 -8.280 -21.940 -4.964 1.00 1.00 C ATOM 298 C LEU A 68 -7.355 -22.558 -5.969 1.00 1.00 C ATOM 299 O LEU A 68 -7.809 -23.265 -6.840 1.00 1.00 O ATOM 300 CB LEU A 68 -8.593 -20.504 -5.397 1.00 1.00 C ATOM 301 CG LEU A 68 -9.605 -19.801 -4.459 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.787 -18.338 -4.928 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.987 -20.499 -4.555 1.00 1.00 C ATOM 0 H LEU A 68 -7.230 -21.058 -3.339 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.211 -22.503 -4.901 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.668 -19.928 -5.423 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.991 -20.514 -6.412 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.231 -19.845 -3.436 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.498 -17.832 -4.275 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.828 -17.822 -4.889 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -10.164 -18.328 -5.951 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.694 -19.999 -3.893 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.351 -20.446 -5.581 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.888 -21.543 -4.259 1.00 1.00 H new ATOM 315 N PHE A 69 -6.087 -22.314 -5.834 1.00 1.00 N ATOM 316 CA PHE A 69 -5.136 -22.889 -6.804 1.00 1.00 C ATOM 317 C PHE A 69 -5.164 -24.372 -6.671 1.00 1.00 C ATOM 318 O PHE A 69 -5.028 -25.059 -7.658 1.00 1.00 O ATOM 319 CB PHE A 69 -3.719 -22.324 -6.503 1.00 1.00 C ATOM 320 CG PHE A 69 -2.624 -23.296 -6.961 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.420 -23.540 -8.301 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.832 -23.942 -6.028 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.440 -24.416 -8.709 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.849 -24.820 -6.435 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.652 -25.057 -7.777 1.00 1.00 C ATOM 0 H PHE A 69 -5.673 -21.744 -5.097 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.405 -22.625 -7.827 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.592 -21.366 -7.007 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.619 -22.137 -5.434 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.033 -23.041 -9.037 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -1.984 -23.758 -4.975 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.288 -24.602 -9.762 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.234 -25.321 -5.702 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.118 -25.743 -8.099 1.00 1.00 H new ATOM 335 N ILE A 70 -5.354 -24.838 -5.472 1.00 1.00 N ATOM 336 CA ILE A 70 -5.370 -26.302 -5.349 1.00 1.00 C ATOM 337 C ILE A 70 -6.750 -26.821 -5.650 1.00 1.00 C ATOM 338 O ILE A 70 -6.908 -27.927 -6.132 1.00 1.00 O ATOM 339 CB ILE A 70 -4.865 -26.671 -3.932 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.693 -26.048 -2.830 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.397 -26.219 -3.777 1.00 1.00 C ATOM 342 CD1 ILE A 70 -6.862 -26.963 -2.484 1.00 1.00 C ATOM 0 H ILE A 70 -5.491 -24.297 -4.618 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.706 -26.775 -6.072 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.954 -27.753 -3.833 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -5.075 -25.882 -1.947 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.063 -25.073 -3.147 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.040 -26.478 -2.780 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.781 -26.720 -4.524 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.332 -25.140 -3.917 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -7.456 -26.510 -1.690 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -7.486 -27.106 -3.366 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -6.482 -27.928 -2.148 1.00 1.00 H new ATOM 354 N HIS A 71 -7.734 -26.005 -5.376 1.00 1.00 N ATOM 355 CA HIS A 71 -9.106 -26.494 -5.667 1.00 1.00 C ATOM 356 C HIS A 71 -9.200 -26.639 -7.182 1.00 1.00 C ATOM 357 O HIS A 71 -9.743 -27.583 -7.719 1.00 1.00 O ATOM 358 CB HIS A 71 -10.131 -25.475 -5.154 1.00 1.00 C ATOM 359 CG HIS A 71 -11.515 -26.110 -5.248 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.194 -26.479 -4.203 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.212 -26.382 -6.393 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.276 -26.961 -4.759 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.350 -26.933 -6.067 1.00 1.00 N ATOM 0 H HIS A 71 -7.654 -25.067 -4.983 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.311 -27.446 -5.177 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.909 -25.197 -4.124 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -10.090 -24.561 -5.747 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -11.877 -26.176 -7.399 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.079 -27.367 -4.162 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.103 -27.258 -6.674 1.00 1.00 H new ATOM 371 N PHE A 72 -8.634 -25.656 -7.809 1.00 1.00 N ATOM 372 CA PHE A 72 -8.603 -25.589 -9.302 1.00 1.00 C ATOM 373 C PHE A 72 -7.611 -26.563 -9.921 1.00 1.00 C ATOM 374 O PHE A 72 -7.940 -27.278 -10.844 1.00 1.00 O ATOM 375 CB PHE A 72 -8.255 -24.138 -9.728 1.00 1.00 C ATOM 376 CG PHE A 72 -9.578 -23.389 -9.959 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.222 -22.752 -8.914 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.148 -23.355 -11.220 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.416 -22.093 -9.124 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.341 -22.697 -11.429 1.00 1.00 C ATOM 381 CZ PHE A 72 -11.977 -22.065 -10.384 1.00 1.00 C ATOM 0 H PHE A 72 -8.177 -24.872 -7.343 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.588 -25.877 -9.668 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.665 -23.644 -8.956 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.653 -24.140 -10.637 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -9.787 -22.770 -7.926 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.655 -23.847 -12.045 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -11.912 -21.599 -8.301 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -11.779 -22.677 -12.416 1.00 1.00 H new ATOM 0 HZ PHE A 72 -12.911 -21.549 -10.550 1.00 1.00 H new ATOM 391 N ARG A 73 -6.417 -26.565 -9.398 1.00 1.00 N ATOM 392 CA ARG A 73 -5.374 -27.487 -9.945 1.00 1.00 C ATOM 393 C ARG A 73 -5.848 -28.941 -9.861 1.00 1.00 C ATOM 394 O ARG A 73 -5.588 -29.720 -10.760 1.00 1.00 O ATOM 395 CB ARG A 73 -4.060 -27.320 -9.141 1.00 1.00 C ATOM 396 CG ARG A 73 -2.930 -28.169 -9.767 1.00 1.00 C ATOM 397 CD ARG A 73 -2.479 -27.549 -11.112 1.00 1.00 C ATOM 398 NE ARG A 73 -1.631 -28.540 -11.842 1.00 1.00 N ATOM 399 CZ ARG A 73 -1.974 -28.914 -13.044 1.00 1.00 C ATOM 400 NH1 ARG A 73 -3.067 -29.607 -13.191 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.215 -28.580 -14.049 1.00 1.00 N ATOM 0 H ARG A 73 -6.116 -25.975 -8.622 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.197 -27.236 -10.991 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.768 -26.270 -9.125 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.219 -27.622 -8.106 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -2.084 -28.224 -9.082 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -3.278 -29.190 -9.927 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.348 -27.281 -11.713 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -1.918 -26.631 -10.935 1.00 1.00 H new ATOM 0 HE ARG A 73 -0.792 -28.920 -11.404 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -3.633 -29.845 -12.377 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -3.357 -29.911 -14.120 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -0.368 -28.035 -13.889 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -1.468 -28.864 -14.996 1.00 1.00 H new ATOM 415 N ILE A 74 -6.518 -29.269 -8.786 1.00 1.00 N ATOM 416 CA ILE A 74 -7.023 -30.660 -8.615 1.00 1.00 C ATOM 417 C ILE A 74 -8.424 -30.802 -9.237 1.00 1.00 C ATOM 418 O ILE A 74 -8.648 -31.678 -10.050 1.00 1.00 O ATOM 419 CB ILE A 74 -7.034 -30.961 -7.096 1.00 1.00 C ATOM 420 CG1 ILE A 74 -5.604 -30.653 -6.539 1.00 1.00 C ATOM 421 CG2 ILE A 74 -7.376 -32.450 -6.890 1.00 1.00 C ATOM 422 CD1 ILE A 74 -5.508 -30.961 -5.034 1.00 1.00 C ATOM 0 H ILE A 74 -6.736 -28.632 -8.020 1.00 1.00 H new ATOM 0 HA ILE A 74 -6.382 -31.377 -9.127 1.00 1.00 H new ATOM 0 HB ILE A 74 -7.774 -30.353 -6.576 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -4.866 -31.245 -7.081 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -5.362 -29.605 -6.713 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -7.387 -32.677 -5.824 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -8.357 -32.660 -7.316 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -6.626 -33.067 -7.384 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -4.502 -30.736 -4.680 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -6.229 -30.350 -4.491 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -5.725 -32.016 -4.864 1.00 1.00 H new ATOM 434 N GLY A 75 -9.333 -29.949 -8.845 1.00 1.00 N ATOM 435 CA GLY A 75 -10.729 -30.000 -9.386 1.00 1.00 C ATOM 436 C GLY A 75 -11.512 -31.213 -8.874 1.00 1.00 C ATOM 437 O GLY A 75 -12.565 -31.100 -8.284 1.00 1.00 O ATOM 0 H GLY A 75 -9.168 -29.208 -8.164 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -11.256 -29.087 -9.108 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -10.692 -30.028 -10.475 1.00 1.00 H new HETATM 441 N NH2 A 76 -11.052 -32.408 -9.074 1.00 1.00 N TER 444 NH2 A 76