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= 0.164 USER MOD Single : A 65 GLN : amide:sc= -0.767! C(o=-0.77!,f=-8.9!) USER MOD Single : A 66 GLN : amide:sc= -1.53 K(o=-1.5,f=-3.6!) USER MOD Single : A 71 HIS : no HD1:sc= -0.18 X(o=-0.18,f=0.009) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 4.469 4.427 3.972 1.00 1.00 C HETATM 2 O ACE A 50A 5.138 4.900 3.077 1.00 1.00 O HETATM 3 CH3 ACE A 50A 5.001 4.460 5.403 1.00 1.00 C HETATM 0 H1 ACE A 50A 4.313 5.022 6.034 1.00 1.00 H new HETATM 0 H2 ACE A 50A 5.091 3.442 5.781 1.00 1.00 H new HETATM 0 H3 ACE A 50A 5.979 4.940 5.416 1.00 1.00 H new ATOM 7 N TYR A 50 3.287 3.875 3.826 1.00 1.00 N ATOM 8 CA TYR A 50 2.562 3.732 2.509 1.00 1.00 C ATOM 9 C TYR A 50 3.079 2.476 1.789 1.00 1.00 C ATOM 10 O TYR A 50 4.132 2.483 1.184 1.00 1.00 O ATOM 11 CB TYR A 50 2.800 4.987 1.602 1.00 1.00 C ATOM 12 CG TYR A 50 1.899 4.971 0.352 1.00 1.00 C ATOM 13 CD1 TYR A 50 2.301 4.326 -0.804 1.00 1.00 C ATOM 14 CD2 TYR A 50 0.676 5.613 0.358 1.00 1.00 C ATOM 15 CE1 TYR A 50 1.495 4.326 -1.928 1.00 1.00 C ATOM 16 CE2 TYR A 50 -0.126 5.612 -0.765 1.00 1.00 C ATOM 17 CZ TYR A 50 0.276 4.971 -1.917 1.00 1.00 C ATOM 18 OH TYR A 50 -0.526 4.981 -3.041 1.00 1.00 O ATOM 0 H TYR A 50 2.761 3.494 4.613 1.00 1.00 H new ATOM 0 HA TYR A 50 1.493 3.645 2.702 1.00 1.00 H new ATOM 0 HB2 TYR A 50 2.607 5.893 2.177 1.00 1.00 H new ATOM 0 HB3 TYR A 50 3.846 5.021 1.296 1.00 1.00 H new ATOM 0 HD1 TYR A 50 3.253 3.818 -0.829 1.00 1.00 H new ATOM 0 HD2 TYR A 50 0.344 6.121 1.251 1.00 1.00 H new ATOM 0 HE1 TYR A 50 1.823 3.817 -2.822 1.00 1.00 H new ATOM 0 HE2 TYR A 50 -1.079 6.119 -0.741 1.00 1.00 H new ATOM 0 HH TYR A 50 -1.348 5.481 -2.852 1.00 1.00 H new ATOM 28 N GLY A 51 2.315 1.417 1.873 1.00 1.00 N ATOM 29 CA GLY A 51 2.719 0.133 1.208 1.00 1.00 C ATOM 30 C GLY A 51 2.908 -1.006 2.211 1.00 1.00 C ATOM 31 O GLY A 51 2.957 -2.168 1.860 1.00 1.00 O ATOM 0 H GLY A 51 1.427 1.382 2.373 1.00 1.00 H new ATOM 0 HA2 GLY A 51 1.960 -0.150 0.479 1.00 1.00 H new ATOM 0 HA3 GLY A 51 3.647 0.288 0.658 1.00 1.00 H new ATOM 35 N ASP A 52 2.988 -0.650 3.460 1.00 1.00 N ATOM 36 CA ASP A 52 3.182 -1.667 4.537 1.00 1.00 C ATOM 37 C ASP A 52 1.856 -2.401 4.690 1.00 1.00 C ATOM 38 O ASP A 52 1.754 -3.449 5.298 1.00 1.00 O ATOM 39 CB ASP A 52 3.544 -0.954 5.858 1.00 1.00 C ATOM 40 CG ASP A 52 4.631 0.113 5.614 1.00 1.00 C ATOM 41 OD1 ASP A 52 4.226 1.171 5.144 1.00 1.00 O ATOM 42 OD2 ASP A 52 5.780 -0.178 5.899 1.00 1.00 O ATOM 0 H ASP A 52 2.927 0.314 3.788 1.00 1.00 H new ATOM 0 HA ASP A 52 3.986 -2.360 4.290 1.00 1.00 H new ATOM 0 HB2 ASP A 52 2.655 -0.486 6.281 1.00 1.00 H new ATOM 0 HB3 ASP A 52 3.898 -1.683 6.587 1.00 1.00 H new ATOM 47 N THR A 53 0.856 -1.815 4.093 1.00 1.00 N ATOM 48 CA THR A 53 -0.506 -2.352 4.133 1.00 1.00 C ATOM 49 C THR A 53 -0.554 -3.704 3.494 1.00 1.00 C ATOM 50 O THR A 53 -1.307 -4.596 3.844 1.00 1.00 O ATOM 51 CB THR A 53 -1.433 -1.338 3.399 1.00 1.00 C ATOM 52 OG1 THR A 53 -0.733 -0.087 3.430 1.00 1.00 O ATOM 53 CG2 THR A 53 -2.711 -1.101 4.224 1.00 1.00 C ATOM 0 H THR A 53 0.946 -0.950 3.560 1.00 1.00 H new ATOM 0 HA THR A 53 -0.843 -2.479 5.162 1.00 1.00 H new ATOM 0 HB THR A 53 -1.679 -1.702 2.401 1.00 1.00 H new ATOM 0 HG1 THR A 53 -1.268 0.599 2.978 1.00 1.00 H new ATOM 0 HG21 THR A 53 -3.354 -0.391 3.704 1.00 1.00 H new ATOM 0 HG22 THR A 53 -3.242 -2.044 4.352 1.00 1.00 H new ATOM 0 HG23 THR A 53 -2.444 -0.700 5.202 1.00 1.00 H new ATOM 61 N TRP A 54 0.326 -3.781 2.553 1.00 1.00 N ATOM 62 CA TRP A 54 0.406 -5.041 1.810 1.00 1.00 C ATOM 63 C TRP A 54 0.835 -6.217 2.670 1.00 1.00 C ATOM 64 O TRP A 54 0.645 -7.353 2.278 1.00 1.00 O ATOM 65 CB TRP A 54 1.364 -4.874 0.624 1.00 1.00 C ATOM 66 CG TRP A 54 0.666 -3.946 -0.376 1.00 1.00 C ATOM 67 CD1 TRP A 54 0.815 -2.593 -0.463 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.234 -4.279 -1.363 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.089 -2.075 -1.415 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.555 -3.066 -1.975 1.00 1.00 C ATOM 71 CE3 TRP A 54 -0.820 -5.457 -1.819 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.454 -3.032 -3.036 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.725 -5.421 -2.883 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.041 -4.209 -3.492 1.00 1.00 C ATOM 0 H TRP A 54 0.976 -3.046 2.274 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.599 -5.271 1.456 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.313 -4.449 0.950 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.587 -5.838 0.167 1.00 1.00 H new ATOM 0 HD1 TRP A 54 1.461 -2.016 0.183 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.034 -1.090 -1.672 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.575 -6.399 -1.350 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.697 -2.091 -3.507 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.181 -6.335 -3.234 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.739 -4.182 -4.315 1.00 1.00 H new ATOM 85 N ALA A 55 1.398 -5.942 3.819 1.00 1.00 N ATOM 86 CA ALA A 55 1.825 -7.086 4.683 1.00 1.00 C ATOM 87 C ALA A 55 0.572 -7.831 5.163 1.00 1.00 C ATOM 88 O ALA A 55 0.582 -9.032 5.350 1.00 1.00 O ATOM 89 CB ALA A 55 2.611 -6.547 5.885 1.00 1.00 C ATOM 0 H ALA A 55 1.577 -5.008 4.188 1.00 1.00 H new ATOM 0 HA ALA A 55 2.463 -7.769 4.122 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.924 -7.378 6.517 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.490 -6.008 5.533 1.00 1.00 H new ATOM 0 HB3 ALA A 55 1.978 -5.872 6.460 1.00 1.00 H new ATOM 95 N GLY A 56 -0.489 -7.085 5.338 1.00 1.00 N ATOM 96 CA GLY A 56 -1.762 -7.702 5.803 1.00 1.00 C ATOM 97 C GLY A 56 -2.280 -8.448 4.593 1.00 1.00 C ATOM 98 O GLY A 56 -2.625 -9.608 4.663 1.00 1.00 O ATOM 0 H GLY A 56 -0.526 -6.078 5.179 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.594 -8.375 6.643 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.472 -6.945 6.138 1.00 1.00 H new ATOM 102 N VAL A 57 -2.306 -7.743 3.494 1.00 1.00 N ATOM 103 CA VAL A 57 -2.787 -8.331 2.216 1.00 1.00 C ATOM 104 C VAL A 57 -2.119 -9.695 1.977 1.00 1.00 C ATOM 105 O VAL A 57 -2.769 -10.687 1.694 1.00 1.00 O ATOM 106 CB VAL A 57 -2.453 -7.300 1.121 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.907 -7.830 -0.240 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.207 -5.972 1.399 1.00 1.00 C ATOM 0 H VAL A 57 -2.009 -6.769 3.430 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.859 -8.526 2.223 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.377 -7.127 1.121 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.670 -7.099 -1.013 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.392 -8.766 -0.456 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.983 -8.003 -0.223 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -2.966 -5.247 0.621 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.281 -6.157 1.403 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -2.904 -5.577 2.369 1.00 1.00 H new ATOM 118 N GLU A 58 -0.823 -9.706 2.108 1.00 1.00 N ATOM 119 CA GLU A 58 -0.055 -10.966 1.904 1.00 1.00 C ATOM 120 C GLU A 58 -0.586 -12.091 2.779 1.00 1.00 C ATOM 121 O GLU A 58 -0.514 -13.248 2.417 1.00 1.00 O ATOM 122 CB GLU A 58 1.407 -10.690 2.252 1.00 1.00 C ATOM 123 CG GLU A 58 2.117 -9.872 1.153 1.00 1.00 C ATOM 124 CD GLU A 58 2.684 -10.829 0.085 1.00 1.00 C ATOM 125 OE1 GLU A 58 1.893 -11.307 -0.716 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.886 -11.028 0.135 1.00 1.00 O ATOM 0 H GLU A 58 -0.259 -8.891 2.349 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.157 -11.283 0.866 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.459 -10.150 3.197 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.930 -11.635 2.396 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.417 -9.173 0.695 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.921 -9.279 1.589 1.00 1.00 H new ATOM 133 N ALA A 59 -1.128 -11.738 3.904 1.00 1.00 N ATOM 134 CA ALA A 59 -1.654 -12.808 4.802 1.00 1.00 C ATOM 135 C ALA A 59 -2.919 -13.405 4.196 1.00 1.00 C ATOM 136 O ALA A 59 -3.248 -14.558 4.385 1.00 1.00 O ATOM 137 CB ALA A 59 -1.944 -12.181 6.178 1.00 1.00 C ATOM 0 H ALA A 59 -1.231 -10.781 4.240 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.925 -13.610 4.917 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.330 -12.946 6.852 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.024 -11.765 6.590 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.683 -11.388 6.068 1.00 1.00 H new ATOM 143 N ILE A 60 -3.585 -12.571 3.461 1.00 1.00 N ATOM 144 CA ILE A 60 -4.851 -12.984 2.798 1.00 1.00 C ATOM 145 C ILE A 60 -4.512 -13.824 1.562 1.00 1.00 C ATOM 146 O ILE A 60 -4.974 -14.941 1.418 1.00 1.00 O ATOM 147 CB ILE A 60 -5.628 -11.696 2.409 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.537 -10.674 3.585 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.108 -12.048 2.146 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.142 -9.337 3.200 1.00 1.00 C ATOM 0 H ILE A 60 -3.305 -11.606 3.286 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.471 -13.589 3.460 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.195 -11.261 1.508 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.055 -11.073 4.457 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.494 -10.535 3.870 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.654 -11.145 1.873 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.171 -12.770 1.332 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.545 -12.478 3.047 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.063 -8.647 4.040 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.606 -8.928 2.343 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.192 -9.474 2.940 1.00 1.00 H new ATOM 162 N ILE A 61 -3.692 -13.263 0.707 1.00 1.00 N ATOM 163 CA ILE A 61 -3.296 -13.977 -0.538 1.00 1.00 C ATOM 164 C ILE A 61 -2.667 -15.316 -0.146 1.00 1.00 C ATOM 165 O ILE A 61 -2.907 -16.314 -0.806 1.00 1.00 O ATOM 166 CB ILE A 61 -2.344 -13.005 -1.332 1.00 1.00 C ATOM 167 CG1 ILE A 61 -0.977 -12.913 -0.746 1.00 1.00 C ATOM 168 CG2 ILE A 61 -2.978 -11.593 -1.466 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.145 -14.066 -1.298 1.00 1.00 C ATOM 0 H ILE A 61 -3.280 -12.337 0.822 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.131 -14.224 -1.194 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.228 -13.438 -2.325 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.518 -11.957 -0.999 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.025 -12.965 0.342 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.301 -10.941 -2.018 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -3.925 -11.669 -2.000 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.153 -11.177 -0.474 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.862 -14.020 -0.883 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.608 -15.013 -1.022 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.093 -13.990 -2.384 1.00 1.00 H new ATOM 181 N ARG A 62 -1.889 -15.302 0.918 1.00 1.00 N ATOM 182 CA ARG A 62 -1.239 -16.574 1.372 1.00 1.00 C ATOM 183 C ARG A 62 -2.264 -17.711 1.503 1.00 1.00 C ATOM 184 O ARG A 62 -1.909 -18.851 1.297 1.00 1.00 O ATOM 185 CB ARG A 62 -0.556 -16.349 2.744 1.00 1.00 C ATOM 186 CG ARG A 62 0.836 -15.668 2.629 1.00 1.00 C ATOM 187 CD ARG A 62 1.992 -16.695 2.612 1.00 1.00 C ATOM 188 NE ARG A 62 1.986 -17.483 1.341 1.00 1.00 N ATOM 189 CZ ARG A 62 2.692 -18.581 1.247 1.00 1.00 C ATOM 190 NH1 ARG A 62 3.832 -18.654 1.874 1.00 1.00 N ATOM 191 NH2 ARG A 62 2.248 -19.578 0.533 1.00 1.00 N ATOM 0 H ARG A 62 -1.680 -14.478 1.481 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.500 -16.858 0.623 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.204 -15.734 3.369 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.444 -17.309 3.249 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.871 -15.070 1.719 1.00 1.00 H new ATOM 0 HG3 ARG A 62 0.973 -14.983 3.466 1.00 1.00 H new ATOM 0 HD2 ARG A 62 2.945 -16.178 2.719 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.898 -17.369 3.463 1.00 1.00 H new ATOM 0 HE ARG A 62 1.431 -17.164 0.547 1.00 1.00 H new ATOM 0 HH11 ARG A 62 4.161 -17.863 2.427 1.00 1.00 H new ATOM 0 HH12 ARG A 62 4.395 -19.502 1.812 1.00 1.00 H new ATOM 0 HH21 ARG A 62 1.353 -19.501 0.050 1.00 1.00 H new ATOM 0 HH22 ARG A 62 2.796 -20.435 0.458 1.00 1.00 H new ATOM 205 N ILE A 63 -3.492 -17.399 1.841 1.00 1.00 N ATOM 206 CA ILE A 63 -4.533 -18.464 1.983 1.00 1.00 C ATOM 207 C ILE A 63 -5.632 -18.379 0.903 1.00 1.00 C ATOM 208 O ILE A 63 -6.328 -19.342 0.663 1.00 1.00 O ATOM 209 CB ILE A 63 -5.102 -18.306 3.418 1.00 1.00 C ATOM 210 CG1 ILE A 63 -4.031 -18.718 4.470 1.00 1.00 C ATOM 211 CG2 ILE A 63 -6.360 -19.133 3.623 1.00 1.00 C ATOM 212 CD1 ILE A 63 -3.268 -17.484 4.984 1.00 1.00 C ATOM 0 H ILE A 63 -3.818 -16.450 2.025 1.00 1.00 H new ATOM 0 HA ILE A 63 -4.097 -19.452 1.835 1.00 1.00 H new ATOM 0 HB ILE A 63 -5.363 -17.256 3.550 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -4.512 -19.228 5.305 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -3.331 -19.425 4.025 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -6.725 -18.994 4.640 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -7.125 -18.813 2.916 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.133 -20.187 3.460 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -2.525 -17.795 5.718 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -2.769 -16.991 4.150 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -3.969 -16.791 5.449 1.00 1.00 H new ATOM 224 N LEU A 64 -5.740 -17.243 0.274 1.00 1.00 N ATOM 225 CA LEU A 64 -6.761 -16.989 -0.789 1.00 1.00 C ATOM 226 C LEU A 64 -6.626 -18.008 -1.922 1.00 1.00 C ATOM 227 O LEU A 64 -7.169 -19.098 -1.855 1.00 1.00 O ATOM 228 CB LEU A 64 -6.546 -15.512 -1.262 1.00 1.00 C ATOM 229 CG LEU A 64 -7.590 -15.046 -2.304 1.00 1.00 C ATOM 230 CD1 LEU A 64 -9.008 -14.992 -1.687 1.00 1.00 C ATOM 231 CD2 LEU A 64 -7.235 -13.634 -2.813 1.00 1.00 C ATOM 0 H LEU A 64 -5.136 -16.443 0.461 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.778 -17.109 -0.417 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -6.587 -14.851 -0.396 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.548 -15.416 -1.690 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.577 -15.763 -3.124 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -9.721 -14.661 -2.442 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -9.289 -15.984 -1.333 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -9.015 -14.293 -0.851 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -7.976 -13.315 -3.546 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -7.229 -12.936 -1.976 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -6.249 -13.652 -3.277 1.00 1.00 H new ATOM 243 N GLN A 65 -5.904 -17.673 -2.955 1.00 1.00 N ATOM 244 CA GLN A 65 -5.792 -18.678 -4.033 1.00 1.00 C ATOM 245 C GLN A 65 -4.942 -19.867 -3.603 1.00 1.00 C ATOM 246 O GLN A 65 -4.699 -20.752 -4.399 1.00 1.00 O ATOM 247 CB GLN A 65 -5.186 -18.027 -5.319 1.00 1.00 C ATOM 248 CG GLN A 65 -3.808 -17.327 -5.103 1.00 1.00 C ATOM 249 CD GLN A 65 -3.990 -15.907 -4.549 1.00 1.00 C ATOM 250 OE1 GLN A 65 -5.082 -15.464 -4.266 1.00 1.00 O ATOM 251 NE2 GLN A 65 -2.954 -15.143 -4.373 1.00 1.00 N ATOM 0 H GLN A 65 -5.411 -16.791 -3.093 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.796 -19.043 -4.251 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -5.072 -18.797 -6.082 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.894 -17.295 -5.708 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -3.202 -17.915 -4.413 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.266 -17.285 -6.048 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -2.022 -15.487 -4.602 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -3.073 -14.199 -4.006 1.00 1.00 H new ATOM 260 N GLN A 66 -4.514 -19.901 -2.364 1.00 1.00 N ATOM 261 CA GLN A 66 -3.680 -21.073 -1.967 1.00 1.00 C ATOM 262 C GLN A 66 -4.606 -22.281 -1.969 1.00 1.00 C ATOM 263 O GLN A 66 -4.229 -23.353 -2.387 1.00 1.00 O ATOM 264 CB GLN A 66 -3.093 -20.871 -0.550 1.00 1.00 C ATOM 265 CG GLN A 66 -1.536 -20.967 -0.585 1.00 1.00 C ATOM 266 CD GLN A 66 -0.903 -19.775 -1.319 1.00 1.00 C ATOM 267 OE1 GLN A 66 0.298 -19.690 -1.469 1.00 1.00 O ATOM 268 NE2 GLN A 66 -1.645 -18.824 -1.796 1.00 1.00 N ATOM 0 H GLN A 66 -4.695 -19.203 -1.642 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.844 -21.203 -2.655 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.395 -19.899 -0.160 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.495 -21.625 0.127 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.152 -21.011 0.434 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -1.241 -21.894 -1.077 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -2.658 -18.864 -1.687 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -1.215 -18.036 -2.280 1.00 1.00 H new ATOM 277 N LEU A 67 -5.807 -22.056 -1.515 1.00 1.00 N ATOM 278 CA LEU A 67 -6.813 -23.161 -1.455 1.00 1.00 C ATOM 279 C LEU A 67 -7.394 -23.406 -2.832 1.00 1.00 C ATOM 280 O LEU A 67 -7.863 -24.474 -3.176 1.00 1.00 O ATOM 281 CB LEU A 67 -7.906 -22.751 -0.469 1.00 1.00 C ATOM 282 CG LEU A 67 -7.281 -22.355 0.890 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.413 -21.895 1.822 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.553 -23.547 1.550 1.00 1.00 C ATOM 0 H LEU A 67 -6.140 -21.152 -1.181 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.346 -24.088 -1.122 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.475 -21.914 -0.873 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.607 -23.574 -0.329 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.552 -21.562 0.721 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.996 -21.610 2.788 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.923 -21.039 1.380 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -9.124 -22.709 1.960 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -6.127 -23.231 2.502 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -7.262 -24.357 1.721 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.756 -23.895 0.893 1.00 1.00 H new ATOM 296 N LEU A 68 -7.320 -22.370 -3.602 1.00 1.00 N ATOM 297 CA LEU A 68 -7.838 -22.417 -4.977 1.00 1.00 C ATOM 298 C LEU A 68 -6.832 -23.127 -5.785 1.00 1.00 C ATOM 299 O LEU A 68 -7.182 -23.766 -6.737 1.00 1.00 O ATOM 300 CB LEU A 68 -8.031 -21.020 -5.541 1.00 1.00 C ATOM 301 CG LEU A 68 -9.256 -20.318 -4.885 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.327 -18.831 -5.336 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.566 -21.020 -5.351 1.00 1.00 C ATOM 0 H LEU A 68 -6.913 -21.476 -3.328 1.00 1.00 H new ATOM 0 HA LEU A 68 -8.806 -22.918 -4.993 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.133 -20.427 -5.369 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.174 -21.076 -6.620 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.149 -20.376 -3.802 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.188 -18.350 -4.871 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.416 -18.315 -5.033 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.427 -18.784 -6.420 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.425 -20.529 -4.892 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -10.648 -20.955 -6.436 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.544 -22.068 -5.051 1.00 1.00 H new ATOM 315 N PHE A 69 -5.600 -23.050 -5.414 1.00 1.00 N ATOM 316 CA PHE A 69 -4.581 -23.741 -6.203 1.00 1.00 C ATOM 317 C PHE A 69 -4.954 -25.174 -6.262 1.00 1.00 C ATOM 318 O PHE A 69 -4.866 -25.767 -7.318 1.00 1.00 O ATOM 319 CB PHE A 69 -3.243 -23.552 -5.518 1.00 1.00 C ATOM 320 CG PHE A 69 -2.190 -24.489 -6.103 1.00 1.00 C ATOM 321 CD1 PHE A 69 -1.662 -24.212 -7.338 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.760 -25.608 -5.409 1.00 1.00 C ATOM 323 CE1 PHE A 69 -0.705 -25.031 -7.890 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.802 -26.433 -5.960 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.274 -26.145 -7.201 1.00 1.00 C ATOM 0 H PHE A 69 -5.259 -22.539 -4.600 1.00 1.00 H new ATOM 0 HA PHE A 69 -4.511 -23.347 -7.217 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -2.917 -22.518 -5.629 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.348 -23.740 -4.449 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -2.001 -23.343 -7.882 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.174 -25.834 -4.438 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -0.292 -24.802 -8.861 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.465 -27.305 -5.419 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.476 -26.791 -7.633 1.00 1.00 H new ATOM 335 N ILE A 70 -5.391 -25.695 -5.148 1.00 1.00 N ATOM 336 CA ILE A 70 -5.737 -27.127 -5.264 1.00 1.00 C ATOM 337 C ILE A 70 -7.169 -27.313 -5.692 1.00 1.00 C ATOM 338 O ILE A 70 -7.534 -28.337 -6.233 1.00 1.00 O ATOM 339 CB ILE A 70 -5.494 -27.856 -3.931 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.869 -26.977 -2.753 1.00 1.00 C ATOM 341 CG2 ILE A 70 -4.029 -28.360 -3.857 1.00 1.00 C ATOM 342 CD1 ILE A 70 -4.718 -26.101 -2.261 1.00 1.00 C ATOM 0 H ILE A 70 -5.514 -25.239 -4.244 1.00 1.00 H new ATOM 0 HA ILE A 70 -5.090 -27.557 -6.029 1.00 1.00 H new ATOM 0 HB ILE A 70 -6.142 -28.731 -3.880 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -6.706 -26.339 -3.037 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.212 -27.608 -1.933 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.869 -28.874 -2.909 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.839 -29.049 -4.680 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.348 -27.512 -3.929 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -5.054 -25.498 -1.418 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -3.888 -26.734 -1.947 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -4.389 -25.445 -3.067 1.00 1.00 H new ATOM 354 N HIS A 71 -7.956 -26.306 -5.453 1.00 1.00 N ATOM 355 CA HIS A 71 -9.384 -26.419 -5.845 1.00 1.00 C ATOM 356 C HIS A 71 -9.487 -26.133 -7.359 1.00 1.00 C ATOM 357 O HIS A 71 -10.476 -26.426 -7.999 1.00 1.00 O ATOM 358 CB HIS A 71 -10.105 -25.419 -4.953 1.00 1.00 C ATOM 359 CG HIS A 71 -11.619 -25.623 -4.931 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.249 -25.913 -3.834 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.497 -25.535 -5.975 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.485 -25.990 -4.253 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.701 -25.775 -5.527 1.00 1.00 N ATOM 0 H HIS A 71 -7.681 -25.428 -5.013 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.834 -27.402 -5.706 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.718 -25.501 -3.937 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.885 -24.408 -5.297 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -12.239 -25.306 -6.998 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.295 -26.221 -3.577 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.583 -25.791 -6.039 1.00 1.00 H new ATOM 371 N PHE A 72 -8.442 -25.565 -7.895 1.00 1.00 N ATOM 372 CA PHE A 72 -8.398 -25.234 -9.355 1.00 1.00 C ATOM 373 C PHE A 72 -7.495 -26.223 -10.080 1.00 1.00 C ATOM 374 O PHE A 72 -7.836 -26.655 -11.160 1.00 1.00 O ATOM 375 CB PHE A 72 -7.871 -23.777 -9.584 1.00 1.00 C ATOM 376 CG PHE A 72 -8.991 -22.986 -10.281 1.00 1.00 C ATOM 377 CD1 PHE A 72 -9.144 -23.011 -11.654 1.00 1.00 C ATOM 378 CD2 PHE A 72 -9.870 -22.235 -9.519 1.00 1.00 C ATOM 379 CE1 PHE A 72 -10.159 -22.294 -12.257 1.00 1.00 C ATOM 380 CE2 PHE A 72 -10.884 -21.517 -10.118 1.00 1.00 C ATOM 381 CZ PHE A 72 -11.030 -21.545 -11.489 1.00 1.00 C ATOM 0 H PHE A 72 -7.601 -25.311 -7.377 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.411 -25.301 -9.752 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.606 -23.311 -8.635 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -6.970 -23.787 -10.197 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -8.466 -23.595 -12.259 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.761 -22.211 -8.445 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -10.272 -22.319 -13.331 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -11.563 -20.933 -9.514 1.00 1.00 H new ATOM 0 HZ PHE A 72 -11.823 -20.983 -11.961 1.00 1.00 H new ATOM 391 N ARG A 73 -6.374 -26.570 -9.501 1.00 1.00 N ATOM 392 CA ARG A 73 -5.471 -27.555 -10.197 1.00 1.00 C ATOM 393 C ARG A 73 -6.232 -28.832 -10.603 1.00 1.00 C ATOM 394 O ARG A 73 -5.930 -29.446 -11.606 1.00 1.00 O ATOM 395 CB ARG A 73 -4.299 -27.944 -9.262 1.00 1.00 C ATOM 396 CG ARG A 73 -3.100 -26.969 -9.405 1.00 1.00 C ATOM 397 CD ARG A 73 -2.425 -27.150 -10.789 1.00 1.00 C ATOM 398 NE ARG A 73 -1.157 -26.347 -10.802 1.00 1.00 N ATOM 399 CZ ARG A 73 -0.910 -25.399 -11.673 1.00 1.00 C ATOM 400 NH1 ARG A 73 -1.745 -25.130 -12.641 1.00 1.00 N ATOM 401 NH2 ARG A 73 0.198 -24.728 -11.546 1.00 1.00 N ATOM 0 H ARG A 73 -6.044 -26.228 -8.598 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.092 -27.076 -11.100 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.644 -27.946 -8.228 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -3.972 -28.958 -9.491 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -3.443 -25.941 -9.291 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -2.375 -27.153 -8.612 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -2.210 -28.203 -10.972 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -3.093 -26.818 -11.584 1.00 1.00 H new ATOM 0 HE ARG A 73 -0.450 -26.550 -10.095 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -2.610 -25.662 -12.731 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -1.532 -24.388 -13.307 1.00 1.00 H new ATOM 0 HH21 ARG A 73 0.842 -24.947 -10.786 1.00 1.00 H new ATOM 0 HH22 ARG A 73 0.422 -23.983 -12.206 1.00 1.00 H new ATOM 415 N ILE A 74 -7.201 -29.197 -9.806 1.00 1.00 N ATOM 416 CA ILE A 74 -8.018 -30.424 -10.094 1.00 1.00 C ATOM 417 C ILE A 74 -9.042 -30.175 -11.225 1.00 1.00 C ATOM 418 O ILE A 74 -9.633 -31.089 -11.770 1.00 1.00 O ATOM 419 CB ILE A 74 -8.702 -30.816 -8.750 1.00 1.00 C ATOM 420 CG1 ILE A 74 -7.559 -31.069 -7.729 1.00 1.00 C ATOM 421 CG2 ILE A 74 -9.539 -32.100 -8.926 1.00 1.00 C ATOM 422 CD1 ILE A 74 -8.102 -31.504 -6.351 1.00 1.00 C ATOM 0 H ILE A 74 -7.468 -28.696 -8.959 1.00 1.00 H new ATOM 0 HA ILE A 74 -7.392 -31.240 -10.456 1.00 1.00 H new ATOM 0 HB ILE A 74 -9.373 -30.027 -8.411 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -6.891 -31.839 -8.115 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -6.967 -30.161 -7.615 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -10.010 -32.360 -7.978 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -10.308 -31.932 -9.680 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -8.891 -32.916 -9.245 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -7.269 -31.670 -5.668 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -8.749 -30.723 -5.952 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -8.672 -32.427 -6.459 1.00 1.00 H new ATOM 434 N GLY A 75 -9.210 -28.924 -11.540 1.00 1.00 N ATOM 435 CA GLY A 75 -10.165 -28.503 -12.611 1.00 1.00 C ATOM 436 C GLY A 75 -10.422 -26.997 -12.543 1.00 1.00 C ATOM 437 O GLY A 75 -10.433 -26.300 -13.536 1.00 1.00 O ATOM 0 H GLY A 75 -8.715 -28.153 -11.091 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -9.761 -28.764 -13.589 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -11.105 -29.043 -12.500 1.00 1.00 H new HETATM 441 N NH2 A 76 -10.644 -26.434 -11.395 1.00 1.00 N TER 444 NH2 A 76