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 -19:sc= 0.46 USER MOD Single : A 65 GLN : amide:sc= -3.98! C(o=-4!,f=-2.6!) USER MOD Single : A 66 GLN : amide:sc= -1.91! K(o=-1.9!,f=-1.1) USER MOD Single : A 71 HIS : no HD1:sc= -0.911 K(o=-0.91,f=-0.17) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 4.530 3.502 4.820 1.00 1.00 C HETATM 2 O ACE A 50A 3.712 2.618 5.011 1.00 1.00 O HETATM 3 CH3 ACE A 50A 5.779 3.600 5.685 1.00 1.00 C HETATM 0 H1 ACE A 50A 6.665 3.510 5.056 1.00 1.00 H new HETATM 0 H2 ACE A 50A 5.793 4.563 6.196 1.00 1.00 H new HETATM 0 H3 ACE A 50A 5.774 2.798 6.423 1.00 1.00 H new ATOM 7 N TYR A 50 4.414 4.413 3.884 1.00 1.00 N ATOM 8 CA TYR A 50 3.227 4.415 2.974 1.00 1.00 C ATOM 9 C TYR A 50 3.403 3.262 1.969 1.00 1.00 C ATOM 10 O TYR A 50 3.669 3.451 0.797 1.00 1.00 O ATOM 11 CB TYR A 50 3.146 5.787 2.242 1.00 1.00 C ATOM 12 CG TYR A 50 1.787 5.871 1.518 1.00 1.00 C ATOM 13 CD1 TYR A 50 0.645 6.212 2.219 1.00 1.00 C ATOM 14 CD2 TYR A 50 1.680 5.607 0.166 1.00 1.00 C ATOM 15 CE1 TYR A 50 -0.576 6.286 1.578 1.00 1.00 C ATOM 16 CE2 TYR A 50 0.457 5.682 -0.470 1.00 1.00 C ATOM 17 CZ TYR A 50 -0.677 6.022 0.231 1.00 1.00 C ATOM 18 OH TYR A 50 -1.898 6.097 -0.405 1.00 1.00 O ATOM 0 H TYR A 50 5.091 5.156 3.711 1.00 1.00 H new ATOM 0 HA TYR A 50 2.301 4.273 3.531 1.00 1.00 H new ATOM 0 HB2 TYR A 50 3.247 6.605 2.956 1.00 1.00 H new ATOM 0 HB3 TYR A 50 3.963 5.885 1.528 1.00 1.00 H new ATOM 0 HD1 TYR A 50 0.708 6.422 3.276 1.00 1.00 H new ATOM 0 HD2 TYR A 50 2.561 5.340 -0.398 1.00 1.00 H new ATOM 0 HE1 TYR A 50 -1.459 6.553 2.139 1.00 1.00 H new ATOM 0 HE2 TYR A 50 0.390 5.472 -1.527 1.00 1.00 H new ATOM 0 HH TYR A 50 -1.786 5.881 -1.354 1.00 1.00 H new ATOM 28 N GLY A 51 3.247 2.083 2.502 1.00 1.00 N ATOM 29 CA GLY A 51 3.377 0.836 1.697 1.00 1.00 C ATOM 30 C GLY A 51 3.736 -0.370 2.570 1.00 1.00 C ATOM 31 O GLY A 51 4.283 -1.329 2.068 1.00 1.00 O ATOM 0 H GLY A 51 3.029 1.928 3.486 1.00 1.00 H new ATOM 0 HA2 GLY A 51 2.440 0.641 1.175 1.00 1.00 H new ATOM 0 HA3 GLY A 51 4.144 0.974 0.935 1.00 1.00 H new ATOM 35 N ASP A 52 3.429 -0.318 3.842 1.00 1.00 N ATOM 36 CA ASP A 52 3.756 -1.468 4.745 1.00 1.00 C ATOM 37 C ASP A 52 2.502 -2.234 5.174 1.00 1.00 C ATOM 38 O ASP A 52 2.595 -3.347 5.652 1.00 1.00 O ATOM 39 CB ASP A 52 4.483 -0.923 5.985 1.00 1.00 C ATOM 40 CG ASP A 52 4.770 -2.082 6.964 1.00 1.00 C ATOM 41 OD1 ASP A 52 5.642 -2.867 6.629 1.00 1.00 O ATOM 42 OD2 ASP A 52 4.096 -2.111 7.981 1.00 1.00 O ATOM 0 H ASP A 52 2.966 0.470 4.296 1.00 1.00 H new ATOM 0 HA ASP A 52 4.391 -2.167 4.201 1.00 1.00 H new ATOM 0 HB2 ASP A 52 5.416 -0.442 5.691 1.00 1.00 H new ATOM 0 HB3 ASP A 52 3.873 -0.163 6.473 1.00 1.00 H new ATOM 47 N THR A 53 1.339 -1.661 4.984 1.00 1.00 N ATOM 48 CA THR A 53 0.103 -2.383 5.406 1.00 1.00 C ATOM 49 C THR A 53 -0.163 -3.539 4.498 1.00 1.00 C ATOM 50 O THR A 53 -1.026 -4.360 4.756 1.00 1.00 O ATOM 51 CB THR A 53 -1.108 -1.380 5.418 1.00 1.00 C ATOM 52 OG1 THR A 53 -2.267 -2.110 5.817 1.00 1.00 O ATOM 53 CG2 THR A 53 -1.467 -0.869 4.011 1.00 1.00 C ATOM 0 H THR A 53 1.194 -0.743 4.563 1.00 1.00 H new ATOM 0 HA THR A 53 0.240 -2.779 6.412 1.00 1.00 H new ATOM 0 HB THR A 53 -0.829 -0.551 6.069 1.00 1.00 H new ATOM 0 HG1 THR A 53 -2.111 -3.069 5.686 1.00 1.00 H new ATOM 0 HG21 THR A 53 -2.309 -0.180 4.078 1.00 1.00 H new ATOM 0 HG22 THR A 53 -0.609 -0.352 3.582 1.00 1.00 H new ATOM 0 HG23 THR A 53 -1.738 -1.712 3.376 1.00 1.00 H new ATOM 61 N TRP A 54 0.613 -3.567 3.459 1.00 1.00 N ATOM 62 CA TRP A 54 0.446 -4.661 2.495 1.00 1.00 C ATOM 63 C TRP A 54 0.766 -5.980 3.178 1.00 1.00 C ATOM 64 O TRP A 54 0.385 -7.032 2.703 1.00 1.00 O ATOM 65 CB TRP A 54 1.374 -4.424 1.302 1.00 1.00 C ATOM 66 CG TRP A 54 0.803 -3.226 0.558 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.178 -1.918 0.671 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.211 -3.242 -0.362 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.469 -1.145 -0.109 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.378 -1.914 -0.746 1.00 1.00 C ATOM 71 CE3 TRP A 54 -1.012 -4.234 -0.916 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.350 -1.581 -1.685 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -1.983 -3.904 -1.855 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.153 -2.576 -2.240 1.00 1.00 C ATOM 0 H TRP A 54 1.343 -2.888 3.243 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.582 -4.697 2.134 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.394 -4.228 1.634 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.412 -5.302 0.657 1.00 1.00 H new ATOM 0 HD1 TRP A 54 1.963 -1.566 1.324 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.559 -0.133 -0.204 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -0.880 -5.263 -0.616 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.482 -0.552 -1.984 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.604 -4.676 -2.285 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -2.907 -2.317 -2.969 1.00 1.00 H new ATOM 85 N ALA A 55 1.460 -5.890 4.283 1.00 1.00 N ATOM 86 CA ALA A 55 1.803 -7.150 5.011 1.00 1.00 C ATOM 87 C ALA A 55 0.500 -7.868 5.415 1.00 1.00 C ATOM 88 O ALA A 55 0.443 -9.079 5.525 1.00 1.00 O ATOM 89 CB ALA A 55 2.628 -6.787 6.255 1.00 1.00 C ATOM 0 H ALA A 55 1.797 -5.024 4.705 1.00 1.00 H new ATOM 0 HA ALA A 55 2.387 -7.816 4.376 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.887 -7.696 6.798 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.540 -6.275 5.950 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.043 -6.132 6.901 1.00 1.00 H new ATOM 95 N GLY A 56 -0.525 -7.080 5.611 1.00 1.00 N ATOM 96 CA GLY A 56 -1.842 -7.661 6.008 1.00 1.00 C ATOM 97 C GLY A 56 -2.380 -8.346 4.769 1.00 1.00 C ATOM 98 O GLY A 56 -2.754 -9.499 4.790 1.00 1.00 O ATOM 0 H GLY A 56 -0.508 -6.065 5.514 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.726 -8.370 6.828 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.524 -6.884 6.353 1.00 1.00 H new ATOM 102 N VAL A 57 -2.390 -7.598 3.703 1.00 1.00 N ATOM 103 CA VAL A 57 -2.886 -8.114 2.400 1.00 1.00 C ATOM 104 C VAL A 57 -2.205 -9.457 2.078 1.00 1.00 C ATOM 105 O VAL A 57 -2.829 -10.439 1.709 1.00 1.00 O ATOM 106 CB VAL A 57 -2.564 -7.014 1.370 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.954 -7.479 -0.037 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.347 -5.720 1.707 1.00 1.00 C ATOM 0 H VAL A 57 -2.068 -6.630 3.681 1.00 1.00 H new ATOM 0 HA VAL A 57 -3.957 -8.319 2.401 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.493 -6.813 1.406 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.722 -6.694 -0.757 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.396 -8.380 -0.290 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -4.022 -7.694 -0.066 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -3.111 -4.950 0.972 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.417 -5.926 1.686 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -3.064 -5.372 2.701 1.00 1.00 H new ATOM 118 N GLU A 58 -0.913 -9.443 2.244 1.00 1.00 N ATOM 119 CA GLU A 58 -0.105 -10.666 1.974 1.00 1.00 C ATOM 120 C GLU A 58 -0.591 -11.849 2.789 1.00 1.00 C ATOM 121 O GLU A 58 -0.450 -12.980 2.375 1.00 1.00 O ATOM 122 CB GLU A 58 1.363 -10.366 2.327 1.00 1.00 C ATOM 123 CG GLU A 58 2.072 -9.527 1.231 1.00 1.00 C ATOM 124 CD GLU A 58 2.538 -10.401 0.043 1.00 1.00 C ATOM 125 OE1 GLU A 58 1.850 -11.354 -0.273 1.00 1.00 O ATOM 126 OE2 GLU A 58 3.578 -10.066 -0.497 1.00 1.00 O ATOM 0 H GLU A 58 -0.378 -8.633 2.557 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.206 -10.928 0.921 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.404 -9.830 3.275 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.900 -11.304 2.467 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.393 -8.755 0.869 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.932 -9.017 1.665 1.00 1.00 H new ATOM 133 N ALA A 59 -1.166 -11.580 3.921 1.00 1.00 N ATOM 134 CA ALA A 59 -1.651 -12.719 4.755 1.00 1.00 C ATOM 135 C ALA A 59 -2.899 -13.325 4.112 1.00 1.00 C ATOM 136 O ALA A 59 -3.196 -14.494 4.252 1.00 1.00 O ATOM 137 CB ALA A 59 -1.957 -12.179 6.161 1.00 1.00 C ATOM 0 H ALA A 59 -1.321 -10.647 4.303 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.897 -13.503 4.825 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.314 -12.992 6.793 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -1.051 -11.755 6.593 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.724 -11.407 6.095 1.00 1.00 H new ATOM 143 N ILE A 60 -3.591 -12.483 3.405 1.00 1.00 N ATOM 144 CA ILE A 60 -4.838 -12.928 2.722 1.00 1.00 C ATOM 145 C ILE A 60 -4.468 -13.675 1.442 1.00 1.00 C ATOM 146 O ILE A 60 -4.883 -14.799 1.224 1.00 1.00 O ATOM 147 CB ILE A 60 -5.692 -11.677 2.396 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.610 -10.677 3.587 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.162 -12.116 2.201 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.258 -9.356 3.225 1.00 1.00 C ATOM 0 H ILE A 60 -3.349 -11.502 3.268 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.411 -13.598 3.363 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.322 -11.198 1.490 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.105 -11.103 4.460 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.567 -10.513 3.859 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.775 -11.244 1.971 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.223 -12.829 1.379 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.526 -12.584 3.115 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.189 -8.673 4.072 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.745 -8.923 2.366 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.306 -9.521 2.976 1.00 1.00 H new ATOM 162 N ILE A 61 -3.674 -13.025 0.628 1.00 1.00 N ATOM 163 CA ILE A 61 -3.263 -13.662 -0.650 1.00 1.00 C ATOM 164 C ILE A 61 -2.600 -14.987 -0.302 1.00 1.00 C ATOM 165 O ILE A 61 -2.834 -15.955 -0.999 1.00 1.00 O ATOM 166 CB ILE A 61 -2.334 -12.653 -1.395 1.00 1.00 C ATOM 167 CG1 ILE A 61 -0.981 -12.538 -0.786 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.021 -11.277 -1.524 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.108 -13.659 -1.361 1.00 1.00 C ATOM 0 H ILE A 61 -3.299 -12.091 0.794 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.092 -13.887 -1.322 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.171 -13.055 -2.395 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.545 -11.564 -1.007 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.043 -12.621 0.299 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.358 -10.587 -2.046 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -3.948 -11.385 -2.086 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.242 -10.886 -0.531 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.892 -13.599 -0.931 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.550 -14.625 -1.118 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.044 -13.551 -2.444 1.00 1.00 H new ATOM 181 N ARG A 62 -1.814 -14.997 0.755 1.00 1.00 N ATOM 182 CA ARG A 62 -1.124 -16.259 1.170 1.00 1.00 C ATOM 183 C ARG A 62 -2.063 -17.466 1.227 1.00 1.00 C ATOM 184 O ARG A 62 -1.618 -18.578 1.029 1.00 1.00 O ATOM 185 CB ARG A 62 -0.474 -16.054 2.566 1.00 1.00 C ATOM 186 CG ARG A 62 0.928 -15.398 2.434 1.00 1.00 C ATOM 187 CD ARG A 62 2.048 -16.451 2.538 1.00 1.00 C ATOM 188 NE ARG A 62 1.902 -17.483 1.469 1.00 1.00 N ATOM 189 CZ ARG A 62 2.781 -18.444 1.402 1.00 1.00 C ATOM 190 NH1 ARG A 62 4.022 -18.134 1.160 1.00 1.00 N ATOM 191 NH2 ARG A 62 2.387 -19.670 1.581 1.00 1.00 N ATOM 0 H ARG A 62 -1.623 -14.186 1.344 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.370 -16.473 0.413 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -1.117 -15.426 3.182 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.384 -17.014 3.074 1.00 1.00 H new ATOM 0 HG2 ARG A 62 1.001 -14.879 1.478 1.00 1.00 H new ATOM 0 HG3 ARG A 62 1.057 -14.648 3.215 1.00 1.00 H new ATOM 0 HD2 ARG A 62 3.020 -15.965 2.451 1.00 1.00 H new ATOM 0 HD3 ARG A 62 2.016 -16.928 3.518 1.00 1.00 H new ATOM 0 HE ARG A 62 1.130 -17.437 0.804 1.00 1.00 H new ATOM 0 HH11 ARG A 62 4.287 -17.158 1.028 1.00 1.00 H new ATOM 0 HH12 ARG A 62 4.729 -18.867 1.103 1.00 1.00 H new ATOM 0 HH21 ARG A 62 1.404 -19.867 1.770 1.00 1.00 H new ATOM 0 HH22 ARG A 62 3.061 -20.434 1.532 1.00 1.00 H new ATOM 205 N ILE A 63 -3.325 -17.246 1.486 1.00 1.00 N ATOM 206 CA ILE A 63 -4.297 -18.390 1.554 1.00 1.00 C ATOM 207 C ILE A 63 -5.467 -18.193 0.582 1.00 1.00 C ATOM 208 O ILE A 63 -6.447 -18.908 0.618 1.00 1.00 O ATOM 209 CB ILE A 63 -4.702 -18.458 3.050 1.00 1.00 C ATOM 210 CG1 ILE A 63 -5.643 -19.625 3.264 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.409 -17.170 3.502 1.00 1.00 C ATOM 212 CD1 ILE A 63 -5.490 -20.135 4.686 1.00 1.00 C ATOM 0 H ILE A 63 -3.730 -16.325 1.654 1.00 1.00 H new ATOM 0 HA ILE A 63 -3.873 -19.341 1.233 1.00 1.00 H new ATOM 0 HB ILE A 63 -3.792 -18.581 3.637 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -6.673 -19.315 3.085 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -5.422 -20.421 2.553 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -5.678 -17.253 4.555 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -4.740 -16.320 3.364 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.311 -17.022 2.908 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -6.165 -20.975 4.846 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -4.462 -20.460 4.847 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -5.733 -19.336 5.387 1.00 1.00 H new ATOM 224 N LEU A 64 -5.314 -17.217 -0.270 1.00 1.00 N ATOM 225 CA LEU A 64 -6.369 -16.910 -1.273 1.00 1.00 C ATOM 226 C LEU A 64 -6.286 -17.962 -2.384 1.00 1.00 C ATOM 227 O LEU A 64 -6.689 -19.095 -2.187 1.00 1.00 O ATOM 228 CB LEU A 64 -6.093 -15.456 -1.756 1.00 1.00 C ATOM 229 CG LEU A 64 -7.154 -14.926 -2.748 1.00 1.00 C ATOM 230 CD1 LEU A 64 -8.522 -14.750 -2.047 1.00 1.00 C ATOM 231 CD2 LEU A 64 -6.711 -13.568 -3.320 1.00 1.00 C ATOM 0 H LEU A 64 -4.493 -16.613 -0.313 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.386 -16.954 -0.883 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -6.054 -14.795 -0.890 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -5.112 -15.419 -2.230 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.254 -15.654 -3.553 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -9.253 -14.376 -2.764 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -8.856 -15.711 -1.655 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -8.422 -14.039 -1.227 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -7.465 -13.204 -4.018 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -6.593 -12.852 -2.507 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -5.761 -13.685 -3.841 1.00 1.00 H new ATOM 243 N GLN A 65 -5.763 -17.619 -3.533 1.00 1.00 N ATOM 244 CA GLN A 65 -5.694 -18.652 -4.601 1.00 1.00 C ATOM 245 C GLN A 65 -4.898 -19.912 -4.260 1.00 1.00 C ATOM 246 O GLN A 65 -4.755 -20.767 -5.110 1.00 1.00 O ATOM 247 CB GLN A 65 -5.102 -18.043 -5.906 1.00 1.00 C ATOM 248 CG GLN A 65 -3.782 -17.274 -5.693 1.00 1.00 C ATOM 249 CD GLN A 65 -4.124 -15.848 -5.305 1.00 1.00 C ATOM 250 OE1 GLN A 65 -4.775 -15.137 -6.038 1.00 1.00 O ATOM 251 NE2 GLN A 65 -3.724 -15.370 -4.168 1.00 1.00 N ATOM 0 H GLN A 65 -5.393 -16.699 -3.771 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.729 -18.969 -4.726 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -4.932 -18.844 -6.625 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.837 -17.369 -6.347 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -3.187 -17.748 -4.913 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.183 -17.287 -6.603 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -3.175 -15.951 -3.535 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -3.959 -14.413 -3.906 1.00 1.00 H new ATOM 260 N GLN A 66 -4.408 -20.039 -3.057 1.00 1.00 N ATOM 261 CA GLN A 66 -3.636 -21.283 -2.747 1.00 1.00 C ATOM 262 C GLN A 66 -4.672 -22.410 -2.651 1.00 1.00 C ATOM 263 O GLN A 66 -4.454 -23.528 -3.077 1.00 1.00 O ATOM 264 CB GLN A 66 -2.883 -21.136 -1.385 1.00 1.00 C ATOM 265 CG GLN A 66 -1.410 -20.627 -1.562 1.00 1.00 C ATOM 266 CD GLN A 66 -1.316 -19.188 -2.066 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.495 -18.831 -2.883 1.00 1.00 O ATOM 268 NE2 GLN A 66 -2.140 -18.309 -1.599 1.00 1.00 N ATOM 0 H GLN A 66 -4.501 -19.364 -2.298 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.888 -21.484 -3.514 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -3.429 -20.442 -0.745 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -2.872 -22.099 -0.874 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -0.891 -20.703 -0.606 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -0.890 -21.282 -2.260 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -2.841 -18.582 -0.910 1.00 1.00 H new ATOM 0 HE22 GLN A 66 -2.089 -17.342 -1.919 1.00 1.00 H new ATOM 277 N LEU A 67 -5.797 -22.038 -2.098 1.00 1.00 N ATOM 278 CA LEU A 67 -6.906 -23.026 -1.922 1.00 1.00 C ATOM 279 C LEU A 67 -7.634 -23.246 -3.238 1.00 1.00 C ATOM 280 O LEU A 67 -8.156 -24.298 -3.549 1.00 1.00 O ATOM 281 CB LEU A 67 -7.873 -22.488 -0.868 1.00 1.00 C ATOM 282 CG LEU A 67 -7.139 -22.165 0.458 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.193 -21.737 1.500 1.00 1.00 C ATOM 284 CD2 LEU A 67 -6.385 -23.404 0.998 1.00 1.00 C ATOM 0 H LEU A 67 -5.997 -21.096 -1.761 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.498 -23.983 -1.598 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.361 -21.589 -1.244 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.657 -23.222 -0.682 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.413 -21.372 0.275 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -7.699 -21.504 2.443 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -8.723 -20.855 1.141 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -8.904 -22.549 1.654 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -5.880 -23.146 1.929 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -7.095 -24.210 1.182 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -5.648 -23.730 0.264 1.00 1.00 H new ATOM 296 N LEU A 68 -7.636 -22.204 -4.000 1.00 1.00 N ATOM 297 CA LEU A 68 -8.307 -22.260 -5.313 1.00 1.00 C ATOM 298 C LEU A 68 -7.456 -23.010 -6.292 1.00 1.00 C ATOM 299 O LEU A 68 -7.971 -23.775 -7.075 1.00 1.00 O ATOM 300 CB LEU A 68 -8.551 -20.815 -5.753 1.00 1.00 C ATOM 301 CG LEU A 68 -9.534 -20.091 -4.780 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.604 -18.578 -5.117 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.954 -20.678 -4.953 1.00 1.00 C ATOM 0 H LEU A 68 -7.200 -21.311 -3.770 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.258 -22.791 -5.257 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.604 -20.276 -5.786 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.960 -20.803 -6.763 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.176 -20.232 -3.760 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.293 -18.084 -4.432 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.613 -18.136 -5.016 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.956 -18.449 -6.141 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.641 -20.173 -4.274 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -11.286 -20.531 -5.981 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.937 -21.744 -4.726 1.00 1.00 H new ATOM 315 N PHE A 69 -6.179 -22.804 -6.221 1.00 1.00 N ATOM 316 CA PHE A 69 -5.271 -23.494 -7.147 1.00 1.00 C ATOM 317 C PHE A 69 -5.369 -24.943 -6.815 1.00 1.00 C ATOM 318 O PHE A 69 -5.329 -25.748 -7.715 1.00 1.00 O ATOM 319 CB PHE A 69 -3.832 -22.955 -6.931 1.00 1.00 C ATOM 320 CG PHE A 69 -2.773 -24.009 -7.284 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.576 -24.409 -8.585 1.00 1.00 C ATOM 322 CD2 PHE A 69 -2.003 -24.571 -6.281 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.621 -25.357 -8.885 1.00 1.00 C ATOM 324 CE2 PHE A 69 -1.047 -25.519 -6.578 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.855 -25.914 -7.883 1.00 1.00 C ATOM 0 H PHE A 69 -5.726 -22.180 -5.553 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.528 -23.330 -8.194 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.680 -22.067 -7.544 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.710 -22.650 -5.892 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -3.172 -23.978 -9.376 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.152 -24.264 -5.256 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -1.472 -25.665 -9.909 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.450 -25.951 -5.789 1.00 1.00 H new ATOM 0 HZ PHE A 69 -0.108 -26.657 -8.121 1.00 1.00 H new ATOM 335 N ILE A 70 -5.516 -25.267 -5.563 1.00 1.00 N ATOM 336 CA ILE A 70 -5.594 -26.722 -5.309 1.00 1.00 C ATOM 337 C ILE A 70 -6.985 -27.243 -5.570 1.00 1.00 C ATOM 338 O ILE A 70 -7.162 -28.394 -5.917 1.00 1.00 O ATOM 339 CB ILE A 70 -5.115 -26.991 -3.861 1.00 1.00 C ATOM 340 CG1 ILE A 70 -5.885 -26.190 -2.833 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.611 -26.650 -3.753 1.00 1.00 C ATOM 342 CD1 ILE A 70 -7.141 -26.926 -2.410 1.00 1.00 C ATOM 0 H ILE A 70 -5.581 -24.640 -4.761 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.942 -27.262 -5.995 1.00 1.00 H new ATOM 0 HB ILE A 70 -5.292 -28.045 -3.649 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -5.255 -26.005 -1.963 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.150 -25.217 -3.247 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.268 -26.837 -2.736 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.046 -27.272 -4.447 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.457 -25.600 -4.000 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -7.679 -26.332 -1.671 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -7.778 -27.087 -3.279 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -6.870 -27.888 -1.975 1.00 1.00 H new ATOM 354 N HIS A 71 -7.953 -26.383 -5.418 1.00 1.00 N ATOM 355 CA HIS A 71 -9.342 -26.851 -5.668 1.00 1.00 C ATOM 356 C HIS A 71 -9.511 -27.049 -7.171 1.00 1.00 C ATOM 357 O HIS A 71 -10.152 -27.968 -7.633 1.00 1.00 O ATOM 358 CB HIS A 71 -10.315 -25.793 -5.148 1.00 1.00 C ATOM 359 CG HIS A 71 -11.747 -26.325 -5.252 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.444 -26.645 -4.204 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.476 -26.541 -6.395 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.565 -27.042 -4.750 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.649 -27.004 -6.056 1.00 1.00 N ATOM 0 H HIS A 71 -7.849 -25.407 -5.140 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.542 -27.792 -5.156 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -10.081 -25.546 -4.112 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -10.214 -24.874 -5.726 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -12.137 -26.359 -7.404 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.390 -27.388 -4.146 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.431 -27.268 -6.655 1.00 1.00 H new ATOM 371 N PHE A 72 -8.896 -26.147 -7.872 1.00 1.00 N ATOM 372 CA PHE A 72 -8.929 -26.141 -9.375 1.00 1.00 C ATOM 373 C PHE A 72 -7.949 -27.114 -10.023 1.00 1.00 C ATOM 374 O PHE A 72 -8.298 -27.847 -10.924 1.00 1.00 O ATOM 375 CB PHE A 72 -8.630 -24.697 -9.881 1.00 1.00 C ATOM 376 CG PHE A 72 -9.954 -23.934 -10.081 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.855 -23.786 -9.041 1.00 1.00 C ATOM 378 CD2 PHE A 72 -10.268 -23.388 -11.311 1.00 1.00 C ATOM 379 CE1 PHE A 72 -12.043 -23.107 -9.226 1.00 1.00 C ATOM 380 CE2 PHE A 72 -11.457 -22.708 -11.496 1.00 1.00 C ATOM 381 CZ PHE A 72 -12.345 -22.568 -10.455 1.00 1.00 C ATOM 0 H PHE A 72 -8.353 -25.387 -7.463 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.926 -26.472 -9.667 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -8.001 -24.172 -9.162 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -8.076 -24.737 -10.819 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -10.626 -24.207 -8.073 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.578 -23.494 -12.135 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -12.736 -22.999 -8.405 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -11.690 -22.285 -12.462 1.00 1.00 H new ATOM 0 HZ PHE A 72 -13.274 -22.038 -10.602 1.00 1.00 H new ATOM 391 N ARG A 73 -6.738 -27.089 -9.544 1.00 1.00 N ATOM 392 CA ARG A 73 -5.685 -27.996 -10.100 1.00 1.00 C ATOM 393 C ARG A 73 -6.174 -29.435 -9.966 1.00 1.00 C ATOM 394 O ARG A 73 -5.982 -30.244 -10.853 1.00 1.00 O ATOM 395 CB ARG A 73 -4.381 -27.777 -9.311 1.00 1.00 C ATOM 396 CG ARG A 73 -3.198 -28.540 -9.910 1.00 1.00 C ATOM 397 CD ARG A 73 -2.878 -27.992 -11.319 1.00 1.00 C ATOM 398 NE ARG A 73 -1.565 -28.551 -11.745 1.00 1.00 N ATOM 399 CZ ARG A 73 -1.205 -28.496 -12.997 1.00 1.00 C ATOM 400 NH1 ARG A 73 -0.899 -27.342 -13.518 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.164 -29.601 -13.683 1.00 1.00 N ATOM 0 H ARG A 73 -6.426 -26.479 -8.788 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.493 -27.785 -11.152 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -4.148 -26.712 -9.288 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.528 -28.093 -8.278 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -2.325 -28.440 -9.265 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -3.432 -29.603 -9.968 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -3.659 -28.275 -12.024 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -2.841 -26.903 -11.305 1.00 1.00 H new ATOM 0 HE ARG A 73 -0.946 -28.978 -11.056 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -0.943 -26.497 -12.948 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -0.616 -27.283 -14.496 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -1.411 -30.486 -13.240 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -0.885 -29.582 -14.664 1.00 1.00 H new ATOM 415 N ILE A 74 -6.790 -29.716 -8.847 1.00 1.00 N ATOM 416 CA ILE A 74 -7.315 -31.084 -8.619 1.00 1.00 C ATOM 417 C ILE A 74 -8.721 -31.120 -9.245 1.00 1.00 C ATOM 418 O ILE A 74 -8.996 -31.925 -10.113 1.00 1.00 O ATOM 419 CB ILE A 74 -7.343 -31.334 -7.089 1.00 1.00 C ATOM 420 CG1 ILE A 74 -5.907 -31.060 -6.535 1.00 1.00 C ATOM 421 CG2 ILE A 74 -7.737 -32.800 -6.843 1.00 1.00 C ATOM 422 CD1 ILE A 74 -5.838 -31.302 -5.013 1.00 1.00 C ATOM 0 H ILE A 74 -6.949 -29.055 -8.086 1.00 1.00 H new ATOM 0 HA ILE A 74 -6.704 -31.865 -9.070 1.00 1.00 H new ATOM 0 HB ILE A 74 -8.061 -30.683 -6.590 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -5.190 -31.707 -7.041 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -5.620 -30.032 -6.755 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -7.762 -32.995 -5.771 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -8.722 -32.988 -7.269 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -7.006 -33.457 -7.314 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -4.827 -31.103 -4.658 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -6.538 -30.637 -4.507 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -6.101 -32.337 -4.797 1.00 1.00 H new ATOM 434 N GLY A 75 -9.583 -30.245 -8.800 1.00 1.00 N ATOM 435 CA GLY A 75 -10.976 -30.195 -9.342 1.00 1.00 C ATOM 436 C GLY A 75 -10.969 -29.476 -10.687 1.00 1.00 C ATOM 437 O GLY A 75 -11.668 -28.510 -10.908 1.00 1.00 O ATOM 0 H GLY A 75 -9.381 -29.555 -8.077 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -11.369 -31.205 -9.459 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -11.632 -29.676 -8.643 1.00 1.00 H new HETATM 441 N NH2 A 76 -10.187 -29.908 -11.628 1.00 1.00 N TER 444 NH2 A 76