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= 0.565 K(o=0.57,f=-0.52) USER MOD Single : A 71 HIS : no HD1:sc= -0.135 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 50A 0.563 4.270 5.676 1.00 1.00 C HETATM 2 O ACE A 50A 1.282 4.778 4.841 1.00 1.00 O HETATM 3 CH3 ACE A 50A 0.375 4.949 7.024 1.00 1.00 C HETATM 0 H1 ACE A 50A -0.679 5.184 7.169 1.00 1.00 H new HETATM 0 H2 ACE A 50A 0.711 4.282 7.818 1.00 1.00 H new HETATM 0 H3 ACE A 50A 0.959 5.869 7.052 1.00 1.00 H new ATOM 7 N TYR A 50 -0.092 3.146 5.509 1.00 1.00 N ATOM 8 CA TYR A 50 -0.058 2.301 4.262 1.00 1.00 C ATOM 9 C TYR A 50 1.260 1.570 4.003 1.00 1.00 C ATOM 10 O TYR A 50 1.297 0.397 3.686 1.00 1.00 O ATOM 11 CB TYR A 50 -0.412 3.180 3.025 1.00 1.00 C ATOM 12 CG TYR A 50 -1.907 3.561 3.071 1.00 1.00 C ATOM 13 CD1 TYR A 50 -2.348 4.668 3.782 1.00 1.00 C ATOM 14 CD2 TYR A 50 -2.842 2.798 2.389 1.00 1.00 C ATOM 15 CE1 TYR A 50 -3.690 5.000 3.805 1.00 1.00 C ATOM 16 CE2 TYR A 50 -4.183 3.137 2.416 1.00 1.00 C ATOM 17 CZ TYR A 50 -4.612 4.238 3.122 1.00 1.00 C ATOM 18 OH TYR A 50 -5.947 4.579 3.143 1.00 1.00 O ATOM 0 H TYR A 50 -0.690 2.753 6.236 1.00 1.00 H new ATOM 0 HA TYR A 50 -0.799 1.518 4.426 1.00 1.00 H new ATOM 0 HB2 TYR A 50 0.203 4.080 3.018 1.00 1.00 H new ATOM 0 HB3 TYR A 50 -0.193 2.637 2.106 1.00 1.00 H new ATOM 0 HD1 TYR A 50 -1.637 5.275 4.322 1.00 1.00 H new ATOM 0 HD2 TYR A 50 -2.521 1.931 1.831 1.00 1.00 H new ATOM 0 HE1 TYR A 50 -4.018 5.864 4.363 1.00 1.00 H new ATOM 0 HE2 TYR A 50 -4.899 2.533 1.879 1.00 1.00 H new ATOM 0 HH TYR A 50 -6.457 3.936 2.608 1.00 1.00 H new ATOM 28 N GLY A 51 2.288 2.321 4.162 1.00 1.00 N ATOM 29 CA GLY A 51 3.718 1.888 3.982 1.00 1.00 C ATOM 30 C GLY A 51 3.962 0.376 4.057 1.00 1.00 C ATOM 31 O GLY A 51 4.480 -0.228 3.140 1.00 1.00 O ATOM 0 H GLY A 51 2.205 3.301 4.432 1.00 1.00 H new ATOM 0 HA2 GLY A 51 4.070 2.248 3.015 1.00 1.00 H new ATOM 0 HA3 GLY A 51 4.326 2.375 4.744 1.00 1.00 H new ATOM 35 N ASP A 52 3.574 -0.212 5.154 1.00 1.00 N ATOM 36 CA ASP A 52 3.771 -1.696 5.332 1.00 1.00 C ATOM 37 C ASP A 52 2.466 -2.432 5.697 1.00 1.00 C ATOM 38 O ASP A 52 2.486 -3.450 6.360 1.00 1.00 O ATOM 39 CB ASP A 52 4.833 -1.933 6.443 1.00 1.00 C ATOM 40 CG ASP A 52 6.170 -1.297 6.024 1.00 1.00 C ATOM 41 OD1 ASP A 52 6.276 -0.098 6.228 1.00 1.00 O ATOM 42 OD2 ASP A 52 7.007 -2.032 5.522 1.00 1.00 O ATOM 0 H ASP A 52 3.129 0.262 5.940 1.00 1.00 H new ATOM 0 HA ASP A 52 4.108 -2.102 4.378 1.00 1.00 H new ATOM 0 HB2 ASP A 52 4.492 -1.501 7.384 1.00 1.00 H new ATOM 0 HB3 ASP A 52 4.964 -3.002 6.612 1.00 1.00 H new ATOM 47 N THR A 53 1.343 -1.923 5.254 1.00 1.00 N ATOM 48 CA THR A 53 0.041 -2.601 5.586 1.00 1.00 C ATOM 49 C THR A 53 -0.220 -3.759 4.664 1.00 1.00 C ATOM 50 O THR A 53 -1.024 -4.640 4.921 1.00 1.00 O ATOM 51 CB THR A 53 -1.114 -1.530 5.511 1.00 1.00 C ATOM 52 OG1 THR A 53 -2.290 -2.172 5.985 1.00 1.00 O ATOM 53 CG2 THR A 53 -1.511 -1.151 4.068 1.00 1.00 C ATOM 0 H THR A 53 1.266 -1.080 4.685 1.00 1.00 H new ATOM 0 HA THR A 53 0.088 -3.012 6.594 1.00 1.00 H new ATOM 0 HB THR A 53 -0.766 -0.654 6.059 1.00 1.00 H new ATOM 0 HG1 THR A 53 -3.040 -1.542 5.959 1.00 1.00 H new ATOM 0 HG21 THR A 53 -2.310 -0.410 4.093 1.00 1.00 H new ATOM 0 HG22 THR A 53 -0.647 -0.735 3.550 1.00 1.00 H new ATOM 0 HG23 THR A 53 -1.857 -2.040 3.540 1.00 1.00 H new ATOM 61 N TRP A 54 0.506 -3.704 3.599 1.00 1.00 N ATOM 62 CA TRP A 54 0.374 -4.763 2.578 1.00 1.00 C ATOM 63 C TRP A 54 0.690 -6.140 3.133 1.00 1.00 C ATOM 64 O TRP A 54 0.265 -7.139 2.586 1.00 1.00 O ATOM 65 CB TRP A 54 1.302 -4.402 1.417 1.00 1.00 C ATOM 66 CG TRP A 54 0.794 -3.057 0.898 1.00 1.00 C ATOM 67 CD1 TRP A 54 1.306 -1.805 1.128 1.00 1.00 C ATOM 68 CD2 TRP A 54 -0.305 -2.870 0.101 1.00 1.00 C ATOM 69 NE1 TRP A 54 0.593 -0.888 0.527 1.00 1.00 N ATOM 70 CE2 TRP A 54 -0.386 -1.494 -0.099 1.00 1.00 C ATOM 71 CE3 TRP A 54 -1.242 -3.728 -0.471 1.00 1.00 C ATOM 72 CZ2 TRP A 54 -1.415 -0.975 -0.878 1.00 1.00 C ATOM 73 CZ3 TRP A 54 -2.270 -3.207 -1.252 1.00 1.00 C ATOM 74 CH2 TRP A 54 -2.356 -1.827 -1.455 1.00 1.00 C ATOM 0 H TRP A 54 1.186 -2.973 3.389 1.00 1.00 H new ATOM 0 HA TRP A 54 -0.660 -4.815 2.237 1.00 1.00 H new ATOM 0 HB2 TRP A 54 2.338 -4.330 1.749 1.00 1.00 H new ATOM 0 HB3 TRP A 54 1.270 -5.162 0.637 1.00 1.00 H new ATOM 0 HD1 TRP A 54 2.182 -1.603 1.726 1.00 1.00 H new ATOM 0 HE1 TRP A 54 0.767 0.117 0.543 1.00 1.00 H new ATOM 0 HE3 TRP A 54 -1.171 -4.793 -0.309 1.00 1.00 H new ATOM 0 HZ2 TRP A 54 -1.485 0.091 -1.036 1.00 1.00 H new ATOM 0 HZ3 TRP A 54 -2.998 -3.867 -1.699 1.00 1.00 H new ATOM 0 HH2 TRP A 54 -3.153 -1.420 -2.060 1.00 1.00 H new ATOM 85 N ALA A 55 1.428 -6.159 4.209 1.00 1.00 N ATOM 86 CA ALA A 55 1.782 -7.470 4.827 1.00 1.00 C ATOM 87 C ALA A 55 0.472 -8.185 5.206 1.00 1.00 C ATOM 88 O ALA A 55 0.384 -9.398 5.215 1.00 1.00 O ATOM 89 CB ALA A 55 2.648 -7.191 6.069 1.00 1.00 C ATOM 0 H ALA A 55 1.798 -5.335 4.683 1.00 1.00 H new ATOM 0 HA ALA A 55 2.344 -8.107 4.144 1.00 1.00 H new ATOM 0 HB1 ALA A 55 2.922 -8.135 6.541 1.00 1.00 H new ATOM 0 HB2 ALA A 55 3.551 -6.659 5.771 1.00 1.00 H new ATOM 0 HB3 ALA A 55 2.085 -6.581 6.776 1.00 1.00 H new ATOM 95 N GLY A 56 -0.520 -7.382 5.497 1.00 1.00 N ATOM 96 CA GLY A 56 -1.847 -7.947 5.883 1.00 1.00 C ATOM 97 C GLY A 56 -2.406 -8.561 4.615 1.00 1.00 C ATOM 98 O GLY A 56 -2.755 -9.722 4.576 1.00 1.00 O ATOM 0 H GLY A 56 -0.468 -6.363 5.484 1.00 1.00 H new ATOM 0 HA2 GLY A 56 -1.742 -8.695 6.669 1.00 1.00 H new ATOM 0 HA3 GLY A 56 -2.508 -7.170 6.268 1.00 1.00 H new ATOM 102 N VAL A 57 -2.464 -7.753 3.595 1.00 1.00 N ATOM 103 CA VAL A 57 -2.986 -8.200 2.277 1.00 1.00 C ATOM 104 C VAL A 57 -2.331 -9.522 1.845 1.00 1.00 C ATOM 105 O VAL A 57 -2.998 -10.472 1.459 1.00 1.00 O ATOM 106 CB VAL A 57 -2.693 -7.040 1.294 1.00 1.00 C ATOM 107 CG1 VAL A 57 -2.949 -7.478 -0.155 1.00 1.00 C ATOM 108 CG2 VAL A 57 -3.595 -5.823 1.622 1.00 1.00 C ATOM 0 H VAL A 57 -2.164 -6.778 3.622 1.00 1.00 H new ATOM 0 HA VAL A 57 -4.055 -8.410 2.309 1.00 1.00 H new ATOM 0 HB VAL A 57 -1.645 -6.761 1.403 1.00 1.00 H new ATOM 0 HG11 VAL A 57 -2.737 -6.648 -0.829 1.00 1.00 H new ATOM 0 HG12 VAL A 57 -2.301 -8.319 -0.401 1.00 1.00 H new ATOM 0 HG13 VAL A 57 -3.991 -7.778 -0.266 1.00 1.00 H new ATOM 0 HG21 VAL A 57 -3.381 -5.013 0.925 1.00 1.00 H new ATOM 0 HG22 VAL A 57 -4.642 -6.112 1.532 1.00 1.00 H new ATOM 0 HG23 VAL A 57 -3.397 -5.487 2.640 1.00 1.00 H new ATOM 118 N GLU A 58 -1.027 -9.556 1.922 1.00 1.00 N ATOM 119 CA GLU A 58 -0.354 -10.820 1.509 1.00 1.00 C ATOM 120 C GLU A 58 -0.758 -12.011 2.362 1.00 1.00 C ATOM 121 O GLU A 58 -0.684 -13.132 1.905 1.00 1.00 O ATOM 122 CB GLU A 58 1.185 -10.667 1.591 1.00 1.00 C ATOM 123 CG GLU A 58 1.786 -10.739 0.169 1.00 1.00 C ATOM 124 CD GLU A 58 3.081 -11.587 0.209 1.00 1.00 C ATOM 125 OE1 GLU A 58 2.939 -12.800 0.127 1.00 1.00 O ATOM 126 OE2 GLU A 58 4.131 -10.976 0.321 1.00 1.00 O ATOM 0 H GLU A 58 -0.421 -8.799 2.238 1.00 1.00 H new ATOM 0 HA GLU A 58 -0.672 -11.008 0.483 1.00 1.00 H new ATOM 0 HB2 GLU A 58 1.442 -9.717 2.059 1.00 1.00 H new ATOM 0 HB3 GLU A 58 1.607 -11.454 2.216 1.00 1.00 H new ATOM 0 HG2 GLU A 58 1.068 -11.182 -0.521 1.00 1.00 H new ATOM 0 HG3 GLU A 58 2.004 -9.736 -0.198 1.00 1.00 H new ATOM 133 N ALA A 59 -1.196 -11.780 3.563 1.00 1.00 N ATOM 134 CA ALA A 59 -1.580 -12.963 4.397 1.00 1.00 C ATOM 135 C ALA A 59 -2.849 -13.577 3.812 1.00 1.00 C ATOM 136 O ALA A 59 -3.163 -14.730 4.024 1.00 1.00 O ATOM 137 CB ALA A 59 -1.819 -12.493 5.842 1.00 1.00 C ATOM 0 H ALA A 59 -1.305 -10.864 3.998 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.789 -13.713 4.398 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -2.100 -13.346 6.460 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.906 -12.045 6.235 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -2.621 -11.755 5.857 1.00 1.00 H new ATOM 143 N ILE A 60 -3.536 -12.761 3.070 1.00 1.00 N ATOM 144 CA ILE A 60 -4.801 -13.198 2.426 1.00 1.00 C ATOM 145 C ILE A 60 -4.456 -13.944 1.151 1.00 1.00 C ATOM 146 O ILE A 60 -4.807 -15.092 0.975 1.00 1.00 O ATOM 147 CB ILE A 60 -5.649 -11.948 2.104 1.00 1.00 C ATOM 148 CG1 ILE A 60 -5.583 -10.970 3.313 1.00 1.00 C ATOM 149 CG2 ILE A 60 -7.105 -12.390 1.845 1.00 1.00 C ATOM 150 CD1 ILE A 60 -6.298 -9.672 2.996 1.00 1.00 C ATOM 0 H ILE A 60 -3.271 -11.795 2.879 1.00 1.00 H new ATOM 0 HA ILE A 60 -5.369 -13.854 3.086 1.00 1.00 H new ATOM 0 HB ILE A 60 -5.267 -11.441 1.218 1.00 1.00 H new ATOM 0 HG12 ILE A 60 -6.036 -11.436 4.188 1.00 1.00 H new ATOM 0 HG13 ILE A 60 -4.542 -10.765 3.564 1.00 1.00 H new ATOM 0 HG21 ILE A 60 -7.715 -11.516 1.616 1.00 1.00 H new ATOM 0 HG22 ILE A 60 -7.131 -13.081 1.003 1.00 1.00 H new ATOM 0 HG23 ILE A 60 -7.498 -12.885 2.733 1.00 1.00 H new ATOM 0 HD11 ILE A 60 -6.239 -9.005 3.856 1.00 1.00 H new ATOM 0 HD12 ILE A 60 -5.827 -9.198 2.135 1.00 1.00 H new ATOM 0 HD13 ILE A 60 -7.344 -9.879 2.769 1.00 1.00 H new ATOM 162 N ILE A 61 -3.758 -13.269 0.285 1.00 1.00 N ATOM 163 CA ILE A 61 -3.378 -13.911 -1.003 1.00 1.00 C ATOM 164 C ILE A 61 -2.592 -15.195 -0.712 1.00 1.00 C ATOM 165 O ILE A 61 -2.714 -16.160 -1.443 1.00 1.00 O ATOM 166 CB ILE A 61 -2.599 -12.820 -1.802 1.00 1.00 C ATOM 167 CG1 ILE A 61 -1.215 -12.609 -1.269 1.00 1.00 C ATOM 168 CG2 ILE A 61 -3.372 -11.462 -1.808 1.00 1.00 C ATOM 169 CD1 ILE A 61 -0.298 -13.632 -1.928 1.00 1.00 C ATOM 0 H ILE A 61 -3.436 -12.309 0.410 1.00 1.00 H new ATOM 0 HA ILE A 61 -4.223 -14.238 -1.609 1.00 1.00 H new ATOM 0 HB ILE A 61 -2.516 -13.188 -2.825 1.00 1.00 H new ATOM 0 HG12 ILE A 61 -0.874 -11.596 -1.484 1.00 1.00 H new ATOM 0 HG13 ILE A 61 -1.201 -12.727 -0.185 1.00 1.00 H new ATOM 0 HG21 ILE A 61 -2.804 -10.722 -2.372 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.348 -11.601 -2.272 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.504 -11.114 -0.784 1.00 1.00 H new ATOM 0 HD11 ILE A 61 0.719 -13.501 -1.558 1.00 1.00 H new ATOM 0 HD12 ILE A 61 -0.644 -14.638 -1.690 1.00 1.00 H new ATOM 0 HD13 ILE A 61 -0.311 -13.490 -3.009 1.00 1.00 H new ATOM 181 N ARG A 62 -1.816 -15.177 0.345 1.00 1.00 N ATOM 182 CA ARG A 62 -1.008 -16.379 0.727 1.00 1.00 C ATOM 183 C ARG A 62 -1.902 -17.615 0.862 1.00 1.00 C ATOM 184 O ARG A 62 -1.421 -18.721 0.707 1.00 1.00 O ATOM 185 CB ARG A 62 -0.294 -16.114 2.080 1.00 1.00 C ATOM 186 CG ARG A 62 1.041 -15.345 1.903 1.00 1.00 C ATOM 187 CD ARG A 62 2.123 -16.318 1.448 1.00 1.00 C ATOM 188 NE ARG A 62 3.420 -15.576 1.364 1.00 1.00 N ATOM 189 CZ ARG A 62 4.511 -16.120 1.835 1.00 1.00 C ATOM 190 NH1 ARG A 62 5.134 -17.021 1.130 1.00 1.00 N ATOM 191 NH2 ARG A 62 4.949 -15.747 3.002 1.00 1.00 N ATOM 0 H ARG A 62 -1.707 -14.374 0.965 1.00 1.00 H new ATOM 0 HA ARG A 62 -0.272 -16.563 -0.055 1.00 1.00 H new ATOM 0 HB2 ARG A 62 -0.956 -15.543 2.731 1.00 1.00 H new ATOM 0 HB3 ARG A 62 -0.100 -17.064 2.577 1.00 1.00 H new ATOM 0 HG2 ARG A 62 0.921 -14.547 1.170 1.00 1.00 H new ATOM 0 HG3 ARG A 62 1.330 -14.874 2.842 1.00 1.00 H new ATOM 0 HD2 ARG A 62 2.206 -17.148 2.149 1.00 1.00 H new ATOM 0 HD3 ARG A 62 1.866 -16.744 0.478 1.00 1.00 H new ATOM 0 HE ARG A 62 3.452 -14.649 0.940 1.00 1.00 H new ATOM 0 HH11 ARG A 62 4.770 -17.297 0.218 1.00 1.00 H new ATOM 0 HH12 ARG A 62 5.986 -17.451 1.490 1.00 1.00 H new ATOM 0 HH21 ARG A 62 4.442 -15.040 3.535 1.00 1.00 H new ATOM 0 HH22 ARG A 62 5.799 -16.162 3.384 1.00 1.00 H new ATOM 205 N ILE A 63 -3.166 -17.404 1.143 1.00 1.00 N ATOM 206 CA ILE A 63 -4.111 -18.556 1.296 1.00 1.00 C ATOM 207 C ILE A 63 -5.303 -18.563 0.309 1.00 1.00 C ATOM 208 O ILE A 63 -5.696 -19.593 -0.199 1.00 1.00 O ATOM 209 CB ILE A 63 -4.587 -18.524 2.767 1.00 1.00 C ATOM 210 CG1 ILE A 63 -5.578 -19.655 3.010 1.00 1.00 C ATOM 211 CG2 ILE A 63 -5.291 -17.207 3.092 1.00 1.00 C ATOM 212 CD1 ILE A 63 -5.518 -20.070 4.475 1.00 1.00 C ATOM 0 H ILE A 63 -3.584 -16.483 1.273 1.00 1.00 H new ATOM 0 HA ILE A 63 -3.586 -19.478 1.048 1.00 1.00 H new ATOM 0 HB ILE A 63 -3.707 -18.632 3.401 1.00 1.00 H new ATOM 0 HG12 ILE A 63 -6.587 -19.332 2.753 1.00 1.00 H new ATOM 0 HG13 ILE A 63 -5.342 -20.505 2.369 1.00 1.00 H new ATOM 0 HG21 ILE A 63 -5.614 -17.214 4.133 1.00 1.00 H new ATOM 0 HG22 ILE A 63 -4.603 -16.377 2.932 1.00 1.00 H new ATOM 0 HG23 ILE A 63 -6.159 -17.089 2.443 1.00 1.00 H new ATOM 0 HD11 ILE A 63 -6.226 -20.879 4.653 1.00 1.00 H new ATOM 0 HD12 ILE A 63 -4.511 -20.409 4.716 1.00 1.00 H new ATOM 0 HD13 ILE A 63 -5.774 -19.218 5.105 1.00 1.00 H new ATOM 224 N LEU A 64 -5.823 -17.402 0.046 1.00 1.00 N ATOM 225 CA LEU A 64 -6.985 -17.183 -0.864 1.00 1.00 C ATOM 226 C LEU A 64 -6.834 -18.018 -2.118 1.00 1.00 C ATOM 227 O LEU A 64 -7.471 -19.041 -2.300 1.00 1.00 O ATOM 228 CB LEU A 64 -7.024 -15.658 -1.149 1.00 1.00 C ATOM 229 CG LEU A 64 -8.077 -15.308 -2.212 1.00 1.00 C ATOM 230 CD1 LEU A 64 -9.504 -15.631 -1.718 1.00 1.00 C ATOM 231 CD2 LEU A 64 -7.985 -13.815 -2.569 1.00 1.00 C ATOM 0 H LEU A 64 -5.466 -16.537 0.452 1.00 1.00 H new ATOM 0 HA LEU A 64 -7.929 -17.498 -0.419 1.00 1.00 H new ATOM 0 HB2 LEU A 64 -7.245 -15.120 -0.227 1.00 1.00 H new ATOM 0 HB3 LEU A 64 -6.042 -15.325 -1.485 1.00 1.00 H new ATOM 0 HG LEU A 64 -7.874 -15.913 -3.096 1.00 1.00 H new ATOM 0 HD11 LEU A 64 -10.225 -15.372 -2.493 1.00 1.00 H new ATOM 0 HD12 LEU A 64 -9.579 -16.695 -1.494 1.00 1.00 H new ATOM 0 HD13 LEU A 64 -9.717 -15.055 -0.818 1.00 1.00 H new ATOM 0 HD21 LEU A 64 -8.734 -13.574 -3.323 1.00 1.00 H new ATOM 0 HD22 LEU A 64 -8.163 -13.216 -1.676 1.00 1.00 H new ATOM 0 HD23 LEU A 64 -6.992 -13.595 -2.961 1.00 1.00 H new ATOM 243 N GLN A 65 -5.963 -17.556 -2.964 1.00 1.00 N ATOM 244 CA GLN A 65 -5.768 -18.325 -4.203 1.00 1.00 C ATOM 245 C GLN A 65 -4.966 -19.582 -3.904 1.00 1.00 C ATOM 246 O GLN A 65 -4.747 -20.387 -4.788 1.00 1.00 O ATOM 247 CB GLN A 65 -5.049 -17.443 -5.225 1.00 1.00 C ATOM 248 CG GLN A 65 -3.706 -16.890 -4.695 1.00 1.00 C ATOM 249 CD GLN A 65 -3.015 -16.195 -5.867 1.00 1.00 C ATOM 250 OE1 GLN A 65 -3.637 -15.758 -6.812 1.00 1.00 O ATOM 251 NE2 GLN A 65 -1.726 -16.059 -5.873 1.00 1.00 N ATOM 0 H GLN A 65 -5.400 -16.712 -2.855 1.00 1.00 H new ATOM 0 HA GLN A 65 -6.730 -18.628 -4.615 1.00 1.00 H new ATOM 0 HB2 GLN A 65 -4.867 -18.019 -6.132 1.00 1.00 H new ATOM 0 HB3 GLN A 65 -5.697 -16.611 -5.500 1.00 1.00 H new ATOM 0 HG2 GLN A 65 -3.873 -16.190 -3.876 1.00 1.00 H new ATOM 0 HG3 GLN A 65 -3.085 -17.696 -4.304 1.00 1.00 H new ATOM 0 HE21 GLN A 65 -1.172 -16.415 -5.094 1.00 1.00 H new ATOM 0 HE22 GLN A 65 -1.266 -15.596 -6.657 1.00 1.00 H new ATOM 260 N GLN A 66 -4.559 -19.744 -2.671 1.00 1.00 N ATOM 261 CA GLN A 66 -3.768 -20.974 -2.363 1.00 1.00 C ATOM 262 C GLN A 66 -4.781 -22.127 -2.367 1.00 1.00 C ATOM 263 O GLN A 66 -4.503 -23.238 -2.778 1.00 1.00 O ATOM 264 CB GLN A 66 -3.117 -20.810 -0.975 1.00 1.00 C ATOM 265 CG GLN A 66 -1.871 -21.703 -0.827 1.00 1.00 C ATOM 266 CD GLN A 66 -0.774 -21.159 -1.741 1.00 1.00 C ATOM 267 OE1 GLN A 66 -0.522 -21.685 -2.803 1.00 1.00 O ATOM 268 NE2 GLN A 66 -0.107 -20.106 -1.371 1.00 1.00 N ATOM 0 H GLN A 66 -4.730 -19.108 -1.893 1.00 1.00 H new ATOM 0 HA GLN A 66 -2.970 -21.159 -3.082 1.00 1.00 H new ATOM 0 HB2 GLN A 66 -2.839 -19.767 -0.823 1.00 1.00 H new ATOM 0 HB3 GLN A 66 -3.841 -21.062 -0.200 1.00 1.00 H new ATOM 0 HG2 GLN A 66 -1.532 -21.711 0.209 1.00 1.00 H new ATOM 0 HG3 GLN A 66 -2.109 -22.733 -1.093 1.00 1.00 H new ATOM 0 HE21 GLN A 66 -0.314 -19.659 -0.478 1.00 1.00 H new ATOM 0 HE22 GLN A 66 0.624 -19.727 -1.974 1.00 1.00 H new ATOM 277 N LEU A 67 -5.960 -21.793 -1.908 1.00 1.00 N ATOM 278 CA LEU A 67 -7.064 -22.790 -1.833 1.00 1.00 C ATOM 279 C LEU A 67 -7.639 -22.961 -3.215 1.00 1.00 C ATOM 280 O LEU A 67 -8.085 -24.018 -3.610 1.00 1.00 O ATOM 281 CB LEU A 67 -8.143 -22.280 -0.878 1.00 1.00 C ATOM 282 CG LEU A 67 -7.561 -22.060 0.535 1.00 1.00 C ATOM 283 CD1 LEU A 67 -8.678 -21.512 1.448 1.00 1.00 C ATOM 284 CD2 LEU A 67 -7.042 -23.385 1.138 1.00 1.00 C ATOM 0 H LEU A 67 -6.205 -20.859 -1.578 1.00 1.00 H new ATOM 0 HA LEU A 67 -6.692 -23.746 -1.465 1.00 1.00 H new ATOM 0 HB2 LEU A 67 -8.558 -21.345 -1.256 1.00 1.00 H new ATOM 0 HB3 LEU A 67 -8.963 -22.997 -0.832 1.00 1.00 H new ATOM 0 HG LEU A 67 -6.729 -21.359 0.463 1.00 1.00 H new ATOM 0 HD11 LEU A 67 -8.282 -21.351 2.451 1.00 1.00 H new ATOM 0 HD12 LEU A 67 -9.045 -20.567 1.047 1.00 1.00 H new ATOM 0 HD13 LEU A 67 -9.497 -22.230 1.492 1.00 1.00 H new ATOM 0 HD21 LEU A 67 -6.638 -23.198 2.133 1.00 1.00 H new ATOM 0 HD22 LEU A 67 -7.863 -24.099 1.207 1.00 1.00 H new ATOM 0 HD23 LEU A 67 -6.259 -23.793 0.499 1.00 1.00 H new ATOM 296 N LEU A 68 -7.614 -21.891 -3.942 1.00 1.00 N ATOM 297 CA LEU A 68 -8.156 -21.955 -5.316 1.00 1.00 C ATOM 298 C LEU A 68 -7.226 -22.700 -6.222 1.00 1.00 C ATOM 299 O LEU A 68 -7.684 -23.413 -7.086 1.00 1.00 O ATOM 300 CB LEU A 68 -8.364 -20.540 -5.837 1.00 1.00 C ATOM 301 CG LEU A 68 -9.586 -19.879 -5.153 1.00 1.00 C ATOM 302 CD1 LEU A 68 -9.635 -18.384 -5.549 1.00 1.00 C ATOM 303 CD2 LEU A 68 -10.888 -20.548 -5.686 1.00 1.00 C ATOM 0 H LEU A 68 -7.247 -20.985 -3.650 1.00 1.00 H new ATOM 0 HA LEU A 68 -9.108 -22.486 -5.296 1.00 1.00 H new ATOM 0 HB2 LEU A 68 -7.471 -19.944 -5.651 1.00 1.00 H new ATOM 0 HB3 LEU A 68 -8.513 -20.563 -6.916 1.00 1.00 H new ATOM 0 HG LEU A 68 -9.505 -19.993 -4.072 1.00 1.00 H new ATOM 0 HD11 LEU A 68 -10.493 -17.909 -5.072 1.00 1.00 H new ATOM 0 HD12 LEU A 68 -8.719 -17.891 -5.223 1.00 1.00 H new ATOM 0 HD13 LEU A 68 -9.728 -18.297 -6.632 1.00 1.00 H new ATOM 0 HD21 LEU A 68 -11.754 -20.089 -5.210 1.00 1.00 H new ATOM 0 HD22 LEU A 68 -10.952 -20.411 -6.765 1.00 1.00 H new ATOM 0 HD23 LEU A 68 -10.870 -21.613 -5.456 1.00 1.00 H new ATOM 315 N PHE A 69 -5.954 -22.549 -6.016 1.00 1.00 N ATOM 316 CA PHE A 69 -4.989 -23.254 -6.880 1.00 1.00 C ATOM 317 C PHE A 69 -5.150 -24.717 -6.627 1.00 1.00 C ATOM 318 O PHE A 69 -5.029 -25.485 -7.557 1.00 1.00 O ATOM 319 CB PHE A 69 -3.559 -22.747 -6.521 1.00 1.00 C ATOM 320 CG PHE A 69 -2.510 -23.846 -6.748 1.00 1.00 C ATOM 321 CD1 PHE A 69 -2.182 -24.272 -8.020 1.00 1.00 C ATOM 322 CD2 PHE A 69 -1.886 -24.424 -5.661 1.00 1.00 C ATOM 323 CE1 PHE A 69 -1.240 -25.264 -8.199 1.00 1.00 C ATOM 324 CE2 PHE A 69 -0.945 -25.414 -5.840 1.00 1.00 C ATOM 325 CZ PHE A 69 -0.621 -25.836 -7.109 1.00 1.00 C ATOM 0 H PHE A 69 -5.544 -21.967 -5.286 1.00 1.00 H new ATOM 0 HA PHE A 69 -5.156 -23.064 -7.940 1.00 1.00 H new ATOM 0 HB2 PHE A 69 -3.315 -21.876 -7.129 1.00 1.00 H new ATOM 0 HB3 PHE A 69 -3.534 -22.426 -5.480 1.00 1.00 H new ATOM 0 HD1 PHE A 69 -2.665 -23.827 -8.878 1.00 1.00 H new ATOM 0 HD2 PHE A 69 -2.137 -24.098 -4.663 1.00 1.00 H new ATOM 0 HE1 PHE A 69 -0.987 -25.593 -9.196 1.00 1.00 H new ATOM 0 HE2 PHE A 69 -0.461 -25.859 -4.983 1.00 1.00 H new ATOM 0 HZ PHE A 69 0.116 -26.613 -7.250 1.00 1.00 H new ATOM 335 N ILE A 70 -5.438 -25.084 -5.408 1.00 1.00 N ATOM 336 CA ILE A 70 -5.580 -26.538 -5.204 1.00 1.00 C ATOM 337 C ILE A 70 -6.987 -26.959 -5.567 1.00 1.00 C ATOM 338 O ILE A 70 -7.219 -28.072 -6.008 1.00 1.00 O ATOM 339 CB ILE A 70 -5.206 -26.872 -3.733 1.00 1.00 C ATOM 340 CG1 ILE A 70 -6.059 -26.137 -2.723 1.00 1.00 C ATOM 341 CG2 ILE A 70 -3.715 -26.544 -3.484 1.00 1.00 C ATOM 342 CD1 ILE A 70 -7.338 -26.923 -2.439 1.00 1.00 C ATOM 0 H ILE A 70 -5.572 -24.480 -4.597 1.00 1.00 H new ATOM 0 HA ILE A 70 -4.905 -27.099 -5.851 1.00 1.00 H new ATOM 0 HB ILE A 70 -5.392 -27.937 -3.596 1.00 1.00 H new ATOM 0 HG12 ILE A 70 -5.499 -25.994 -1.799 1.00 1.00 H new ATOM 0 HG13 ILE A 70 -6.309 -25.146 -3.101 1.00 1.00 H new ATOM 0 HG21 ILE A 70 -3.458 -26.780 -2.451 1.00 1.00 H new ATOM 0 HG22 ILE A 70 -3.095 -27.136 -4.157 1.00 1.00 H new ATOM 0 HG23 ILE A 70 -3.540 -25.484 -3.668 1.00 1.00 H new ATOM 0 HD11 ILE A 70 -7.943 -26.383 -1.711 1.00 1.00 H new ATOM 0 HD12 ILE A 70 -7.904 -27.043 -3.363 1.00 1.00 H new ATOM 0 HD13 ILE A 70 -7.081 -27.905 -2.041 1.00 1.00 H new ATOM 354 N HIS A 71 -7.896 -26.038 -5.394 1.00 1.00 N ATOM 355 CA HIS A 71 -9.309 -26.378 -5.727 1.00 1.00 C ATOM 356 C HIS A 71 -9.366 -26.623 -7.228 1.00 1.00 C ATOM 357 O HIS A 71 -10.008 -27.534 -7.714 1.00 1.00 O ATOM 358 CB HIS A 71 -10.209 -25.191 -5.306 1.00 1.00 C ATOM 359 CG HIS A 71 -11.715 -25.470 -5.421 1.00 1.00 C ATOM 360 ND1 HIS A 71 -12.587 -24.587 -5.022 1.00 1.00 N ATOM 361 CD2 HIS A 71 -12.361 -26.580 -5.910 1.00 1.00 C ATOM 362 CE1 HIS A 71 -13.714 -25.194 -5.286 1.00 1.00 C ATOM 363 NE2 HIS A 71 -13.650 -26.390 -5.819 1.00 1.00 N ATOM 0 H HIS A 71 -7.731 -25.093 -5.047 1.00 1.00 H new ATOM 0 HA HIS A 71 -9.660 -27.267 -5.203 1.00 1.00 H new ATOM 0 HB2 HIS A 71 -9.978 -24.923 -4.275 1.00 1.00 H new ATOM 0 HB3 HIS A 71 -9.963 -24.327 -5.923 1.00 1.00 H new ATOM 0 HD2 HIS A 71 -11.882 -27.464 -6.305 1.00 1.00 H new ATOM 0 HE1 HIS A 71 -14.664 -24.727 -5.073 1.00 1.00 H new ATOM 0 HE2 HIS A 71 -14.411 -27.012 -6.092 1.00 1.00 H new ATOM 371 N PHE A 72 -8.650 -25.774 -7.897 1.00 1.00 N ATOM 372 CA PHE A 72 -8.560 -25.822 -9.388 1.00 1.00 C ATOM 373 C PHE A 72 -7.614 -26.898 -9.882 1.00 1.00 C ATOM 374 O PHE A 72 -7.955 -27.665 -10.759 1.00 1.00 O ATOM 375 CB PHE A 72 -8.095 -24.438 -9.927 1.00 1.00 C ATOM 376 CG PHE A 72 -9.352 -23.693 -10.398 1.00 1.00 C ATOM 377 CD1 PHE A 72 -10.083 -22.912 -9.524 1.00 1.00 C ATOM 378 CD2 PHE A 72 -9.775 -23.807 -11.708 1.00 1.00 C ATOM 379 CE1 PHE A 72 -11.220 -22.258 -9.955 1.00 1.00 C ATOM 380 CE2 PHE A 72 -10.910 -23.154 -12.137 1.00 1.00 C ATOM 381 CZ PHE A 72 -11.635 -22.378 -11.262 1.00 1.00 C ATOM 0 H PHE A 72 -8.106 -25.026 -7.467 1.00 1.00 H new ATOM 0 HA PHE A 72 -9.554 -26.066 -9.763 1.00 1.00 H new ATOM 0 HB2 PHE A 72 -7.582 -23.874 -9.148 1.00 1.00 H new ATOM 0 HB3 PHE A 72 -7.390 -24.562 -10.749 1.00 1.00 H new ATOM 0 HD1 PHE A 72 -9.763 -22.812 -8.497 1.00 1.00 H new ATOM 0 HD2 PHE A 72 -9.211 -24.413 -12.402 1.00 1.00 H new ATOM 0 HE1 PHE A 72 -11.786 -21.650 -9.264 1.00 1.00 H new ATOM 0 HE2 PHE A 72 -11.232 -23.252 -13.163 1.00 1.00 H new ATOM 0 HZ PHE A 72 -12.524 -21.866 -11.599 1.00 1.00 H new ATOM 391 N ARG A 73 -6.448 -26.932 -9.305 1.00 1.00 N ATOM 392 CA ARG A 73 -5.452 -27.957 -9.735 1.00 1.00 C ATOM 393 C ARG A 73 -6.008 -29.363 -9.542 1.00 1.00 C ATOM 394 O ARG A 73 -5.777 -30.219 -10.374 1.00 1.00 O ATOM 395 CB ARG A 73 -4.154 -27.786 -8.914 1.00 1.00 C ATOM 396 CG ARG A 73 -3.031 -28.733 -9.410 1.00 1.00 C ATOM 397 CD ARG A 73 -2.767 -28.535 -10.928 1.00 1.00 C ATOM 398 NE ARG A 73 -2.632 -27.067 -11.193 1.00 1.00 N ATOM 399 CZ ARG A 73 -2.680 -26.592 -12.408 1.00 1.00 C ATOM 400 NH1 ARG A 73 -3.625 -26.991 -13.210 1.00 1.00 N ATOM 401 NH2 ARG A 73 -1.781 -25.726 -12.781 1.00 1.00 N ATOM 0 H ARG A 73 -6.141 -26.304 -8.563 1.00 1.00 H new ATOM 0 HA ARG A 73 -5.237 -27.817 -10.794 1.00 1.00 H new ATOM 0 HB2 ARG A 73 -3.814 -26.752 -8.982 1.00 1.00 H new ATOM 0 HB3 ARG A 73 -4.360 -27.986 -7.862 1.00 1.00 H new ATOM 0 HG2 ARG A 73 -2.116 -28.542 -8.850 1.00 1.00 H new ATOM 0 HG3 ARG A 73 -3.312 -29.768 -9.218 1.00 1.00 H new ATOM 0 HD2 ARG A 73 -1.860 -29.060 -11.228 1.00 1.00 H new ATOM 0 HD3 ARG A 73 -3.586 -28.953 -11.514 1.00 1.00 H new ATOM 0 HE ARG A 73 -2.500 -26.427 -10.410 1.00 1.00 H new ATOM 0 HH11 ARG A 73 -4.317 -27.667 -12.886 1.00 1.00 H new ATOM 0 HH12 ARG A 73 -3.673 -26.627 -14.162 1.00 1.00 H new ATOM 0 HH21 ARG A 73 -1.056 -25.430 -12.128 1.00 1.00 H new ATOM 0 HH22 ARG A 73 -1.802 -25.344 -13.726 1.00 1.00 H new ATOM 415 N ILE A 74 -6.716 -29.584 -8.463 1.00 1.00 N ATOM 416 CA ILE A 74 -7.279 -30.945 -8.240 1.00 1.00 C ATOM 417 C ILE A 74 -8.670 -31.072 -8.879 1.00 1.00 C ATOM 418 O ILE A 74 -9.007 -32.126 -9.387 1.00 1.00 O ATOM 419 CB ILE A 74 -7.319 -31.178 -6.706 1.00 1.00 C ATOM 420 CG1 ILE A 74 -5.876 -30.922 -6.161 1.00 1.00 C ATOM 421 CG2 ILE A 74 -7.736 -32.637 -6.434 1.00 1.00 C ATOM 422 CD1 ILE A 74 -5.762 -31.213 -4.649 1.00 1.00 C ATOM 0 H ILE A 74 -6.924 -28.894 -7.741 1.00 1.00 H new ATOM 0 HA ILE A 74 -6.660 -31.707 -8.713 1.00 1.00 H new ATOM 0 HB ILE A 74 -8.032 -30.513 -6.219 1.00 1.00 H new ATOM 0 HG12 ILE A 74 -5.168 -31.548 -6.704 1.00 1.00 H new ATOM 0 HG13 ILE A 74 -5.596 -29.886 -6.352 1.00 1.00 H new ATOM 0 HG21 ILE A 74 -7.767 -32.812 -5.359 1.00 1.00 H new ATOM 0 HG22 ILE A 74 -8.723 -32.819 -6.860 1.00 1.00 H new ATOM 0 HG23 ILE A 74 -7.013 -33.313 -6.891 1.00 1.00 H new ATOM 0 HD11 ILE A 74 -4.742 -31.021 -4.317 1.00 1.00 H new ATOM 0 HD12 ILE A 74 -6.449 -30.568 -4.102 1.00 1.00 H new ATOM 0 HD13 ILE A 74 -6.015 -32.256 -4.459 1.00 1.00 H new ATOM 434 N GLY A 75 -9.445 -30.016 -8.843 1.00 1.00 N ATOM 435 CA GLY A 75 -10.815 -30.066 -9.445 1.00 1.00 C ATOM 436 C GLY A 75 -11.002 -28.967 -10.487 1.00 1.00 C ATOM 437 O GLY A 75 -11.013 -29.201 -11.675 1.00 1.00 O ATOM 0 H GLY A 75 -9.189 -29.122 -8.423 1.00 1.00 H new ATOM 0 HA2 GLY A 75 -10.976 -31.040 -9.907 1.00 1.00 H new ATOM 0 HA3 GLY A 75 -11.564 -29.958 -8.660 1.00 1.00 H new HETATM 441 N NH2 A 76 -11.160 -27.740 -10.105 1.00 1.00 N TER 444 NH2 A 76