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 X(o=0,f=-0.14) USER MOD Single : A 66 GLN : amide:sc= -1.17 X(o=-1.2,f=-0.74) USER MOD Single : A 71 HIS : no HD1:sc= -0.555 X(o=-0.56,f=-0.092) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 6.009 2.284 5.407 1.00 1.00 C HETATM 2 O ACE A 50A 5.032 2.969 5.182 1.00 1.00 O HETATM 3 CH3 ACE A 50A 6.225 1.650 6.776 1.00 1.00 C HETATM 0 H1 ACE A 50A 6.269 0.566 6.672 1.00 1.00 H new HETATM 0 H2 ACE A 50A 7.161 2.012 7.201 1.00 1.00 H new HETATM 0 H3 ACE A 50A 5.400 1.918 7.435 1.00 1.00 H new ATOM 7 N TYR A 50 6.923 2.038 4.508 1.00 1.00 N ATOM 8 CA TYR A 50 6.807 2.615 3.133 1.00 1.00 C ATOM 9 C TYR A 50 5.740 1.848 2.325 1.00 1.00 C ATOM 10 O TYR A 50 6.034 1.159 1.368 1.00 1.00 O ATOM 11 CB TYR A 50 8.208 2.525 2.459 1.00 1.00 C ATOM 12 CG TYR A 50 8.407 3.780 1.604 1.00 1.00 C ATOM 13 CD1 TYR A 50 7.936 3.849 0.308 1.00 1.00 C ATOM 14 CD2 TYR A 50 9.064 4.872 2.139 1.00 1.00 C ATOM 15 CE1 TYR A 50 8.121 4.995 -0.438 1.00 1.00 C ATOM 16 CE2 TYR A 50 9.247 6.015 1.392 1.00 1.00 C ATOM 17 CZ TYR A 50 8.774 6.082 0.098 1.00 1.00 C ATOM 18 OH TYR A 50 8.943 7.219 -0.660 1.00 1.00 O ATOM 0 H TYR A 50 7.749 1.460 4.665 1.00 1.00 H new ATOM 0 HA TYR A 50 6.491 3.657 3.174 1.00 1.00 H new ATOM 0 HB2 TYR A 50 8.990 2.452 3.215 1.00 1.00 H new ATOM 0 HB3 TYR A 50 8.276 1.629 1.842 1.00 1.00 H new ATOM 0 HD1 TYR A 50 7.421 3.003 -0.123 1.00 1.00 H new ATOM 0 HD2 TYR A 50 9.437 4.829 3.152 1.00 1.00 H new ATOM 0 HE1 TYR A 50 7.750 5.040 -1.451 1.00 1.00 H new ATOM 0 HE2 TYR A 50 9.763 6.861 1.821 1.00 1.00 H new ATOM 0 HH TYR A 50 9.422 7.894 -0.135 1.00 1.00 H new ATOM 28 N GLY A 51 4.507 1.984 2.745 1.00 1.00 N ATOM 29 CA GLY A 51 3.382 1.287 2.039 1.00 1.00 C ATOM 30 C GLY A 51 3.566 -0.223 2.147 1.00 1.00 C ATOM 31 O GLY A 51 3.128 -0.989 1.313 1.00 1.00 O ATOM 0 H GLY A 51 4.228 2.548 3.548 1.00 1.00 H new ATOM 0 HA2 GLY A 51 2.428 1.579 2.477 1.00 1.00 H new ATOM 0 HA3 GLY A 51 3.356 1.586 0.991 1.00 1.00 H new ATOM 35 N ASP A 52 4.197 -0.624 3.217 1.00 1.00 N ATOM 36 CA ASP A 52 4.476 -2.069 3.485 1.00 1.00 C ATOM 37 C ASP A 52 3.214 -2.677 4.086 1.00 1.00 C ATOM 38 O ASP A 52 3.267 -3.494 4.983 1.00 1.00 O ATOM 39 CB ASP A 52 5.682 -2.146 4.465 1.00 1.00 C ATOM 40 CG ASP A 52 5.989 -3.597 4.900 1.00 1.00 C ATOM 41 OD1 ASP A 52 5.990 -4.447 4.023 1.00 1.00 O ATOM 42 OD2 ASP A 52 6.211 -3.774 6.088 1.00 1.00 O ATOM 0 H ASP A 52 4.542 0.008 3.940 1.00 1.00 H new ATOM 0 HA ASP A 52 4.732 -2.622 2.582 1.00 1.00 H new ATOM 0 HB2 ASP A 52 6.563 -1.717 3.988 1.00 1.00 H new ATOM 0 HB3 ASP A 52 5.471 -1.541 5.347 1.00 1.00 H new ATOM 47 N THR A 53 2.095 -2.261 3.557 1.00 1.00 N ATOM 48 CA THR A 53 0.799 -2.775 4.068 1.00 1.00 C ATOM 49 C THR A 53 0.401 -4.065 3.397 1.00 1.00 C ATOM 50 O THR A 53 -0.373 -4.878 3.873 1.00 1.00 O ATOM 51 CB THR A 53 -0.234 -1.613 3.869 1.00 1.00 C ATOM 52 OG1 THR A 53 -1.451 -2.040 4.458 1.00 1.00 O ATOM 53 CG2 THR A 53 -0.597 -1.394 2.387 1.00 1.00 C ATOM 0 H THR A 53 2.026 -1.588 2.794 1.00 1.00 H new ATOM 0 HA THR A 53 0.857 -3.042 5.123 1.00 1.00 H new ATOM 0 HB THR A 53 0.203 -0.708 4.290 1.00 1.00 H new ATOM 0 HG1 THR A 53 -2.127 -1.338 4.357 1.00 1.00 H new ATOM 0 HG21 THR A 53 -1.315 -0.578 2.305 1.00 1.00 H new ATOM 0 HG22 THR A 53 0.303 -1.143 1.825 1.00 1.00 H new ATOM 0 HG23 THR A 53 -1.035 -2.306 1.981 1.00 1.00 H new ATOM 61 N TRP A 54 1.003 -4.218 2.264 1.00 1.00 N ATOM 62 CA TRP A 54 0.713 -5.436 1.477 1.00 1.00 C ATOM 63 C TRP A 54 1.016 -6.723 2.233 1.00 1.00 C ATOM 64 O TRP A 54 0.507 -7.770 1.881 1.00 1.00 O ATOM 65 CB TRP A 54 1.519 -5.382 0.172 1.00 1.00 C ATOM 66 CG TRP A 54 0.940 -4.261 -0.694 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.350 -2.953 -0.774 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.113 -4.365 -1.570 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.627 -2.275 -1.627 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.266 -3.095 -2.125 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.959 -5.402 -1.955 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.266 -2.867 -3.067 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.958 -5.175 -2.897 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.113 -3.907 -3.454 1.00 1.00 C ATOM 0 H TRP A 54 1.672 -3.567 1.852 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.357 -5.452 1.270 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.572 -5.196 0.382 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.462 -6.336 -0.351 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.167 -2.536 -0.204 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.738 -1.289 -1.862 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.840 -6.384 -1.522 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.386 -1.884 -3.499 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.612 -5.981 -3.196 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.888 -3.729 -4.185 1.00 1.00 H new ATOM 85 N ALA A 55 1.828 -6.635 3.253 1.00 1.00 N ATOM 86 CA ALA A 55 2.144 -7.878 4.027 1.00 1.00 C ATOM 87 C ALA A 55 0.827 -8.419 4.621 1.00 1.00 C ATOM 88 O ALA A 55 0.659 -9.603 4.841 1.00 1.00 O ATOM 89 CB ALA A 55 3.131 -7.535 5.151 1.00 1.00 C ATOM 0 H ALA A 55 2.278 -5.780 3.580 1.00 1.00 H new ATOM 0 HA ALA A 55 2.596 -8.632 3.382 1.00 1.00 H new ATOM 0 HB1 ALA A 55 3.365 -8.436 5.718 1.00 1.00 H new ATOM 0 HB2 ALA A 55 4.047 -7.130 4.720 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.684 -6.795 5.815 1.00 1.00 H new ATOM 95 N GLY A 56 -0.084 -7.509 4.852 1.00 1.00 N ATOM 96 CA GLY A 56 -1.402 -7.891 5.429 1.00 1.00 C ATOM 97 C GLY A 56 -2.138 -8.615 4.323 1.00 1.00 C ATOM 98 O GLY A 56 -2.651 -9.693 4.517 1.00 1.00 O ATOM 0 H GLY A 56 0.032 -6.513 4.664 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.277 -8.533 6.301 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -1.956 -7.011 5.757 1.00 1.00 H new ATOM 102 N VAL A 57 -2.157 -7.998 3.176 1.00 1.00 N ATOM 103 CA VAL A 57 -2.842 -8.586 1.995 1.00 1.00 C ATOM 104 C VAL A 57 -2.334 -10.020 1.769 1.00 1.00 C ATOM 105 O VAL A 57 -3.099 -10.953 1.588 1.00 1.00 O ATOM 106 CB VAL A 57 -2.530 -7.645 0.815 1.00 1.00 C ATOM 107 CG1 VAL A 57 -3.070 -8.247 -0.492 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.187 -6.257 1.042 1.00 1.00 C ATOM 0 H VAL A 57 -1.718 -7.093 3.005 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.921 -8.666 2.123 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.449 -7.525 0.747 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.846 -7.576 -1.321 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.599 -9.214 -0.669 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -4.149 -8.379 -0.413 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.957 -5.604 0.200 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.267 -6.375 1.126 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.798 -5.816 1.960 1.00 1.00 H new ATOM 118 N GLU A 58 -1.037 -10.156 1.787 1.00 1.00 N ATOM 119 CA GLU A 58 -0.452 -11.517 1.578 1.00 1.00 C ATOM 120 C GLU A 58 -0.984 -12.542 2.577 1.00 1.00 C ATOM 121 O GLU A 58 -1.040 -13.719 2.280 1.00 1.00 O ATOM 122 CB GLU A 58 1.087 -11.438 1.711 1.00 1.00 C ATOM 123 CG GLU A 58 1.766 -11.516 0.325 1.00 1.00 C ATOM 124 CD GLU A 58 2.716 -12.735 0.311 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.192 -13.830 0.167 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.905 -12.496 0.448 1.00 1.00 O ATOM 0 H GLU A 58 -0.365 -9.402 1.934 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.742 -11.845 0.580 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.366 -10.507 2.205 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.444 -12.253 2.341 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.015 -11.612 -0.459 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.322 -10.600 0.124 1.00 1.00 H new ATOM 133 N ALA A 59 -1.384 -12.082 3.727 1.00 1.00 N ATOM 134 CA ALA A 59 -1.903 -13.052 4.740 1.00 1.00 C ATOM 135 C ALA A 59 -3.265 -13.587 4.306 1.00 1.00 C ATOM 136 O ALA A 59 -3.732 -14.600 4.783 1.00 1.00 O ATOM 137 CB ALA A 59 -2.005 -12.323 6.089 1.00 1.00 C ATOM 0 H ALA A 59 -1.377 -11.102 4.010 1.00 1.00 H new ATOM 0 HA ALA A 59 -1.229 -13.903 4.832 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.382 -13.010 6.846 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.019 -11.963 6.384 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.686 -11.477 5.995 1.00 1.00 H new ATOM 143 N ILE A 60 -3.853 -12.874 3.396 1.00 1.00 N ATOM 144 CA ILE A 60 -5.189 -13.246 2.859 1.00 1.00 C ATOM 145 C ILE A 60 -4.996 -14.145 1.656 1.00 1.00 C ATOM 146 O ILE A 60 -5.550 -15.227 1.571 1.00 1.00 O ATOM 147 CB ILE A 60 -5.924 -11.944 2.457 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.670 -10.857 3.542 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.433 -12.232 2.324 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.251 -9.515 3.118 1.00 1.00 C ATOM 0 H ILE A 60 -3.456 -12.027 2.990 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.780 -13.780 3.603 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.549 -11.582 1.500 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.117 -11.169 4.486 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.599 -10.755 3.715 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.954 -11.318 2.041 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.592 -12.992 1.559 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.820 -12.590 3.278 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.059 -8.774 3.894 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.784 -9.194 2.187 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.326 -9.615 2.969 1.00 1.00 H new ATOM 162 N ILE A 61 -4.191 -13.660 0.749 1.00 1.00 N ATOM 163 CA ILE A 61 -3.940 -14.454 -0.472 1.00 1.00 C ATOM 164 C ILE A 61 -3.336 -15.775 -0.035 1.00 1.00 C ATOM 165 O ILE A 61 -3.636 -16.782 -0.646 1.00 1.00 O ATOM 166 CB ILE A 61 -3.022 -13.595 -1.401 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.598 -13.557 -0.931 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.585 -12.158 -1.555 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.883 -14.791 -1.470 1.00 1.00 C ATOM 0 H ILE A 61 -3.707 -12.764 0.804 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.837 -14.691 -1.044 1.00 1.00 H new ATOM 0 HB ILE A 61 -3.021 -14.081 -2.377 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -1.106 -12.650 -1.282 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.558 -13.540 0.158 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.930 -11.578 -2.206 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.583 -12.203 -1.992 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.638 -11.681 -0.576 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.156 -14.783 -1.139 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -1.376 -15.689 -1.097 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.917 -14.784 -2.559 1.00 1.00 H new ATOM 181 N ARG A 62 -2.522 -15.760 0.997 1.00 1.00 N ATOM 182 CA ARG A 62 -1.917 -17.046 1.453 1.00 1.00 C ATOM 183 C ARG A 62 -2.971 -18.119 1.726 1.00 1.00 C ATOM 184 O ARG A 62 -2.627 -19.279 1.834 1.00 1.00 O ATOM 185 CB ARG A 62 -1.091 -16.806 2.718 1.00 1.00 C ATOM 186 CG ARG A 62 0.350 -16.588 2.227 1.00 1.00 C ATOM 187 CD ARG A 62 1.320 -16.752 3.366 1.00 1.00 C ATOM 188 NE ARG A 62 2.650 -16.945 2.722 1.00 1.00 N ATOM 189 CZ ARG A 62 3.222 -18.116 2.760 1.00 1.00 C ATOM 190 NH1 ARG A 62 2.870 -19.001 1.872 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.116 -18.362 3.674 1.00 1.00 N ATOM 0 H ARG A 62 -2.257 -14.931 1.530 1.00 1.00 H new ATOM 0 HA ARG A 62 -1.279 -17.410 0.648 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.455 -15.937 3.267 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -1.151 -17.658 3.395 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.584 -17.301 1.436 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.448 -15.591 1.797 1.00 1.00 H new ATOM 0 HD2 ARG A 62 1.319 -15.875 4.013 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.056 -17.607 3.988 1.00 1.00 H new ATOM 0 HE ARG A 62 3.111 -16.165 2.254 1.00 1.00 H new ATOM 0 HH11 ARG A 62 2.165 -18.769 1.173 1.00 1.00 H new ATOM 0 HH12 ARG A 62 3.300 -19.926 1.876 1.00 1.00 H new ATOM 0 HH21 ARG A 62 4.363 -17.642 4.352 1.00 1.00 H new ATOM 0 HH22 ARG A 62 4.569 -19.275 3.712 1.00 1.00 H new ATOM 205 N ILE A 63 -4.217 -17.731 1.845 1.00 1.00 N ATOM 206 CA ILE A 63 -5.272 -18.739 2.092 1.00 1.00 C ATOM 207 C ILE A 63 -6.357 -18.692 0.995 1.00 1.00 C ATOM 208 O ILE A 63 -6.728 -19.709 0.439 1.00 1.00 O ATOM 209 CB ILE A 63 -5.838 -18.439 3.499 1.00 1.00 C ATOM 210 CG1 ILE A 63 -4.778 -18.812 4.581 1.00 1.00 C ATOM 211 CG2 ILE A 63 -7.124 -19.208 3.737 1.00 1.00 C ATOM 212 CD1 ILE A 63 -3.962 -17.573 5.010 1.00 1.00 C ATOM 0 H ILE A 63 -4.539 -16.765 1.781 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.873 -19.753 2.056 1.00 1.00 H new ATOM 0 HB ILE A 63 -6.062 -17.374 3.567 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -5.276 -19.242 5.450 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -4.106 -19.576 4.189 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -7.504 -18.982 4.733 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -7.864 -18.918 2.991 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.928 -20.277 3.658 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -3.231 -17.862 5.765 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -3.445 -17.160 4.144 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -4.633 -16.821 5.425 1.00 1.00 H new ATOM 224 N LEU A 64 -6.794 -17.493 0.716 1.00 1.00 N ATOM 225 CA LEU A 64 -7.853 -17.193 -0.292 1.00 1.00 C ATOM 226 C LEU A 64 -7.614 -17.954 -1.578 1.00 1.00 C ATOM 227 O LEU A 64 -8.123 -19.041 -1.770 1.00 1.00 O ATOM 228 CB LEU A 64 -7.853 -15.643 -0.501 1.00 1.00 C ATOM 229 CG LEU A 64 -8.861 -15.208 -1.594 1.00 1.00 C ATOM 230 CD1 LEU A 64 -10.316 -15.452 -1.134 1.00 1.00 C ATOM 231 CD2 LEU A 64 -8.684 -13.714 -1.908 1.00 1.00 C ATOM 0 H LEU A 64 -6.434 -16.658 1.178 1.00 1.00 H new ATOM 0 HA LEU A 64 -8.834 -17.518 0.056 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -8.101 -15.150 0.439 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.852 -15.314 -0.779 1.00 1.00 H new ATOM 0 HG LEU A 64 -8.665 -15.803 -2.486 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -11.003 -15.138 -1.920 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -10.460 -16.513 -0.929 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -10.513 -14.877 -0.229 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -9.397 -13.417 -2.677 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -8.860 -13.129 -1.005 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -7.670 -13.535 -2.264 1.00 1.00 H new ATOM 243 N GLN A 65 -6.836 -17.386 -2.453 1.00 1.00 N ATOM 244 CA GLN A 65 -6.614 -18.142 -3.695 1.00 1.00 C ATOM 245 C GLN A 65 -5.576 -19.206 -3.455 1.00 1.00 C ATOM 246 O GLN A 65 -5.203 -19.886 -4.386 1.00 1.00 O ATOM 247 CB GLN A 65 -6.153 -17.196 -4.815 1.00 1.00 C ATOM 248 CG GLN A 65 -4.933 -16.353 -4.402 1.00 1.00 C ATOM 249 CD GLN A 65 -4.229 -15.902 -5.683 1.00 1.00 C ATOM 250 OE1 GLN A 65 -4.836 -15.535 -6.668 1.00 1.00 O ATOM 251 NE2 GLN A 65 -2.933 -15.918 -5.714 1.00 1.00 N ATOM 0 H GLN A 65 -6.371 -16.482 -2.367 1.00 1.00 H new ATOM 0 HA GLN A 65 -7.548 -18.613 -4.001 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.905 -17.780 -5.702 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -6.974 -16.533 -5.089 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -5.245 -15.491 -3.812 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -4.257 -16.938 -3.779 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -2.407 -16.223 -4.895 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -2.439 -15.625 -6.557 1.00 1.00 H new ATOM 260 N GLN A 66 -5.128 -19.364 -2.239 1.00 1.00 N ATOM 261 CA GLN A 66 -4.100 -20.431 -2.051 1.00 1.00 C ATOM 262 C GLN A 66 -4.817 -21.778 -2.063 1.00 1.00 C ATOM 263 O GLN A 66 -4.313 -22.762 -2.569 1.00 1.00 O ATOM 264 CB GLN A 66 -3.393 -20.229 -0.710 1.00 1.00 C ATOM 265 CG GLN A 66 -1.854 -20.359 -0.874 1.00 1.00 C ATOM 266 CD GLN A 66 -1.285 -19.228 -1.744 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.146 -19.262 -2.154 1.00 1.00 O ATOM 268 NE2 GLN A 66 -2.014 -18.203 -2.064 1.00 1.00 N ATOM 0 H GLN A 66 -5.407 -18.837 -1.411 1.00 1.00 H new ATOM 0 HA GLN A 66 -3.355 -20.392 -2.846 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.639 -19.246 -0.308 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.750 -20.966 0.009 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.379 -20.339 0.107 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.615 -21.322 -1.325 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -2.978 -18.141 -1.737 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -1.623 -17.460 -2.643 1.00 1.00 H new ATOM 277 N LEU A 67 -6.005 -21.770 -1.515 1.00 1.00 N ATOM 278 CA LEU A 67 -6.766 -23.045 -1.473 1.00 1.00 C ATOM 279 C LEU A 67 -7.489 -23.204 -2.791 1.00 1.00 C ATOM 280 O LEU A 67 -7.766 -24.293 -3.248 1.00 1.00 O ATOM 281 CB LEU A 67 -7.722 -22.980 -0.239 1.00 1.00 C ATOM 282 CG LEU A 67 -8.841 -21.902 -0.309 1.00 1.00 C ATOM 283 CD1 LEU A 67 -10.051 -22.408 -1.127 1.00 1.00 C ATOM 284 CD2 LEU A 67 -9.320 -21.594 1.126 1.00 1.00 C ATOM 0 H LEU A 67 -6.468 -20.958 -1.106 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.129 -23.921 -1.351 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.191 -23.956 -0.114 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -7.122 -22.798 0.653 1.00 1.00 H new ATOM 0 HG LEU A 67 -8.436 -21.012 -0.792 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -10.818 -21.634 -1.159 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.731 -22.644 -2.142 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -10.459 -23.303 -0.658 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -10.105 -20.839 1.093 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -9.710 -22.504 1.583 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -8.483 -21.222 1.717 1.00 1.00 H new ATOM 296 N LEU A 68 -7.776 -22.095 -3.397 1.00 1.00 N ATOM 297 CA LEU A 68 -8.480 -22.129 -4.696 1.00 1.00 C ATOM 298 C LEU A 68 -7.515 -22.504 -5.788 1.00 1.00 C ATOM 299 O LEU A 68 -7.868 -23.238 -6.680 1.00 1.00 O ATOM 300 CB LEU A 68 -9.074 -20.751 -4.982 1.00 1.00 C ATOM 301 CG LEU A 68 -10.116 -20.330 -3.911 1.00 1.00 C ATOM 302 CD1 LEU A 68 -10.505 -18.854 -4.138 1.00 1.00 C ATOM 303 CD2 LEU A 68 -11.403 -21.183 -4.067 1.00 1.00 C ATOM 0 H LEU A 68 -7.552 -21.164 -3.047 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.279 -22.870 -4.659 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -8.273 -20.012 -5.018 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -9.547 -20.757 -5.964 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.683 -20.473 -2.921 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -11.237 -18.551 -3.389 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -9.618 -18.227 -4.053 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -10.936 -18.740 -5.133 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -12.131 -20.884 -3.313 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.824 -21.028 -5.060 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -11.159 -22.237 -3.937 1.00 1.00 H new ATOM 315 N PHE A 69 -6.314 -22.020 -5.698 1.00 1.00 N ATOM 316 CA PHE A 69 -5.321 -22.341 -6.740 1.00 1.00 C ATOM 317 C PHE A 69 -5.052 -23.802 -6.694 1.00 1.00 C ATOM 318 O PHE A 69 -4.824 -24.394 -7.726 1.00 1.00 O ATOM 319 CB PHE A 69 -4.031 -21.522 -6.461 1.00 1.00 C ATOM 320 CG PHE A 69 -2.774 -22.249 -6.956 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.547 -22.438 -8.300 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.854 -22.725 -6.039 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.416 -23.093 -8.726 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.720 -23.381 -6.464 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.498 -23.567 -7.811 1.00 1.00 C ATOM 0 H PHE A 69 -5.981 -21.416 -4.946 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.687 -22.083 -7.734 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -4.105 -20.551 -6.950 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.944 -21.335 -5.391 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.260 -22.070 -9.023 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.026 -22.581 -4.983 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.245 -23.237 -9.783 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.006 -23.749 -5.742 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.390 -24.081 -8.149 1.00 1.00 H new ATOM 335 N ILE A 70 -5.100 -24.365 -5.522 1.00 1.00 N ATOM 336 CA ILE A 70 -4.822 -25.804 -5.502 1.00 1.00 C ATOM 337 C ILE A 70 -6.078 -26.568 -5.801 1.00 1.00 C ATOM 338 O ILE A 70 -6.025 -27.640 -6.371 1.00 1.00 O ATOM 339 CB ILE A 70 -4.198 -26.153 -4.129 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.106 -25.835 -2.963 1.00 1.00 C ATOM 341 CG2 ILE A 70 -2.871 -25.371 -3.965 1.00 1.00 C ATOM 342 CD1 ILE A 70 -6.070 -26.993 -2.698 1.00 1.00 C ATOM 0 H ILE A 70 -5.308 -23.915 -4.630 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.107 -26.087 -6.275 1.00 1.00 H new ATOM 0 HB ILE A 70 -4.030 -27.230 -4.118 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -4.508 -25.642 -2.072 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -5.670 -24.926 -3.172 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -2.424 -25.611 -3.000 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -2.183 -25.650 -4.763 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.071 -24.301 -4.016 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -6.715 -26.744 -1.855 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -6.681 -27.167 -3.583 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -5.502 -27.894 -2.466 1.00 1.00 H new ATOM 354 N HIS A 71 -7.196 -26.000 -5.434 1.00 1.00 N ATOM 355 CA HIS A 71 -8.451 -26.749 -5.721 1.00 1.00 C ATOM 356 C HIS A 71 -8.582 -26.791 -7.239 1.00 1.00 C ATOM 357 O HIS A 71 -8.925 -27.784 -7.848 1.00 1.00 O ATOM 358 CB HIS A 71 -9.636 -26.009 -5.072 1.00 1.00 C ATOM 359 CG HIS A 71 -10.869 -26.915 -5.079 1.00 1.00 C ATOM 360 ND1 HIS A 71 -11.501 -27.251 -3.992 1.00 1.00 N ATOM 361 CD2 HIS A 71 -11.466 -27.487 -6.170 1.00 1.00 C ATOM 362 CE1 HIS A 71 -12.450 -28.012 -4.471 1.00 1.00 C ATOM 363 NE2 HIS A 71 -12.487 -28.195 -5.767 1.00 1.00 N ATOM 0 H HIS A 71 -7.295 -25.096 -4.971 1.00 1.00 H new ATOM 0 HA HIS A 71 -8.438 -27.761 -5.317 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.386 -25.726 -4.050 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.845 -25.088 -5.616 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -11.146 -27.372 -7.195 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -13.178 -28.474 -3.820 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -13.143 -28.747 -6.319 1.00 1.00 H new ATOM 371 N PHE A 72 -8.274 -25.662 -7.793 1.00 1.00 N ATOM 372 CA PHE A 72 -8.338 -25.492 -9.275 1.00 1.00 C ATOM 373 C PHE A 72 -7.222 -26.250 -9.968 1.00 1.00 C ATOM 374 O PHE A 72 -7.477 -27.011 -10.878 1.00 1.00 O ATOM 375 CB PHE A 72 -8.259 -23.976 -9.610 1.00 1.00 C ATOM 376 CG PHE A 72 -9.709 -23.468 -9.718 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.410 -23.056 -8.599 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.338 -23.432 -10.951 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.714 -22.617 -8.708 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.641 -22.994 -11.060 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.332 -22.586 -9.940 1.00 1.00 C ATOM 0 H PHE A 72 -7.975 -24.832 -7.280 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.280 -25.903 -9.639 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.717 -23.436 -8.833 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.722 -23.814 -10.545 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -9.932 -23.078 -7.631 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.804 -23.749 -11.834 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.251 -22.297 -7.827 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -12.122 -22.971 -12.027 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.353 -22.244 -10.027 1.00 1.00 H new ATOM 391 N ARG A 73 -6.017 -26.037 -9.518 1.00 1.00 N ATOM 392 CA ARG A 73 -4.860 -26.746 -10.152 1.00 1.00 C ATOM 393 C ARG A 73 -5.101 -28.257 -10.132 1.00 1.00 C ATOM 394 O ARG A 73 -4.788 -28.943 -11.084 1.00 1.00 O ATOM 395 CB ARG A 73 -3.551 -26.414 -9.386 1.00 1.00 C ATOM 396 CG ARG A 73 -2.373 -27.133 -10.086 1.00 1.00 C ATOM 397 CD ARG A 73 -1.017 -26.690 -9.507 1.00 1.00 C ATOM 398 NE ARG A 73 -0.928 -27.110 -8.075 1.00 1.00 N ATOM 399 CZ ARG A 73 -0.026 -27.979 -7.707 1.00 1.00 C ATOM 400 NH1 ARG A 73 -0.137 -29.202 -8.141 1.00 1.00 N ATOM 401 NH2 ARG A 73 0.943 -27.592 -6.926 1.00 1.00 N ATOM 0 H ARG A 73 -5.780 -25.411 -8.748 1.00 1.00 H new ATOM 0 HA ARG A 73 -4.763 -26.412 -11.185 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.383 -25.337 -9.373 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -3.628 -26.737 -8.348 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -2.484 -28.211 -9.971 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.400 -26.922 -11.155 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -0.202 -27.134 -10.079 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -0.911 -25.608 -9.588 1.00 1.00 H new ATOM 0 HE ARG A 73 -1.571 -26.718 -7.387 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -0.913 -29.458 -8.751 1.00 1.00 H new ATOM 0 HH12 ARG A 73 0.552 -29.904 -7.871 1.00 1.00 H new ATOM 0 HH21 ARG A 73 0.988 -26.623 -6.612 1.00 1.00 H new ATOM 0 HH22 ARG A 73 1.656 -28.258 -6.629 1.00 1.00 H new ATOM 415 N ILE A 74 -5.646 -28.734 -9.046 1.00 1.00 N ATOM 416 CA ILE A 74 -5.924 -30.196 -8.932 1.00 1.00 C ATOM 417 C ILE A 74 -7.328 -30.521 -9.483 1.00 1.00 C ATOM 418 O ILE A 74 -7.674 -31.668 -9.701 1.00 1.00 O ATOM 419 CB ILE A 74 -5.776 -30.548 -7.435 1.00 1.00 C ATOM 420 CG1 ILE A 74 -4.356 -30.069 -6.986 1.00 1.00 C ATOM 421 CG2 ILE A 74 -5.908 -32.072 -7.255 1.00 1.00 C ATOM 422 CD1 ILE A 74 -4.071 -30.427 -5.515 1.00 1.00 C ATOM 0 H ILE A 74 -5.911 -28.177 -8.234 1.00 1.00 H new ATOM 0 HA ILE A 74 -5.230 -30.794 -9.523 1.00 1.00 H new ATOM 0 HB ILE A 74 -6.547 -30.064 -6.835 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -3.600 -30.525 -7.624 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -4.277 -28.990 -7.120 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -5.804 -32.324 -6.200 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -6.886 -32.397 -7.611 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -5.128 -32.575 -7.827 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -3.075 -30.077 -5.242 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -4.812 -29.949 -4.874 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -4.124 -31.508 -5.387 1.00 1.00 H new ATOM 434 N GLY A 75 -8.108 -29.499 -9.688 1.00 1.00 N ATOM 435 CA GLY A 75 -9.497 -29.660 -10.219 1.00 1.00 C ATOM 436 C GLY A 75 -10.417 -30.111 -9.089 1.00 1.00 C ATOM 437 O GLY A 75 -11.481 -29.574 -8.866 1.00 1.00 O ATOM 0 H GLY A 75 -7.837 -28.532 -9.506 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -9.851 -28.718 -10.638 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -9.508 -30.392 -11.027 1.00 1.00 H new HETATM 441 N NH2 A 76 -10.041 -31.103 -8.342 1.00 1.00 N TER 444 NH2 A 76