USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 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 1 ALA N :NH3+ 140:sc= 0.0163 (180deg=-0.772) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -12:sc= 0.691 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -16:sc= 1.08 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.04! K(o=-2!,f=-1.1) USER MOD Single : A 17 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 20 HIS : no HD1:sc= -2.28 K(o=-2.3,f=-2.9!) USER MOD Single : A 21 SER OG : rot -26:sc= 0.964 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 163:sc= -0.144 (180deg=-0.791) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-2.7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -29.895 5.650 3.221 1.00 0.00 N ATOM 2 CA ALA A 1 -30.204 5.073 1.887 1.00 0.00 C ATOM 3 C ALA A 1 -30.682 6.151 0.920 1.00 0.00 C ATOM 4 O ALA A 1 -31.382 7.084 1.313 1.00 0.00 O ATOM 5 CB ALA A 1 -31.253 3.978 2.016 1.00 0.00 C ATOM 0 H1 ALA A 1 -30.226 5.002 3.964 1.00 0.00 H new ATOM 0 H2 ALA A 1 -28.868 5.785 3.311 1.00 0.00 H new ATOM 0 H3 ALA A 1 -30.375 6.567 3.322 1.00 0.00 H new ATOM 0 HA ALA A 1 -29.288 4.640 1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -31.470 3.564 1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -30.877 3.189 2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -32.165 4.396 2.443 1.00 0.00 H new ATOM 11 N ASP A 2 -30.299 6.017 -0.345 1.00 0.00 N ATOM 12 CA ASP A 2 -30.688 6.981 -1.368 1.00 0.00 C ATOM 13 C ASP A 2 -30.178 8.377 -1.022 1.00 0.00 C ATOM 14 O ASP A 2 -30.942 9.236 -0.579 1.00 0.00 O ATOM 15 CB ASP A 2 -32.209 7.004 -1.524 1.00 0.00 C ATOM 16 CG ASP A 2 -32.769 5.654 -1.930 1.00 0.00 C ATOM 17 OD1 ASP A 2 -32.577 4.680 -1.171 1.00 0.00 O ATOM 18 OD2 ASP A 2 -33.399 5.571 -3.005 1.00 0.00 O ATOM 0 H ASP A 2 -29.720 5.250 -0.687 1.00 0.00 H new ATOM 0 HA ASP A 2 -30.238 6.674 -2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -32.663 7.315 -0.583 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -32.484 7.748 -2.272 1.00 0.00 H new ATOM 23 N LYS A 3 -28.883 8.594 -1.225 1.00 0.00 N ATOM 24 CA LYS A 3 -28.270 9.885 -0.933 1.00 0.00 C ATOM 25 C LYS A 3 -28.412 10.247 0.539 1.00 0.00 C ATOM 26 O LYS A 3 -29.289 11.024 0.915 1.00 0.00 O ATOM 27 CB LYS A 3 -28.892 10.979 -1.801 1.00 0.00 C ATOM 28 CG LYS A 3 -28.384 10.964 -3.227 1.00 0.00 C ATOM 29 CD LYS A 3 -26.905 11.308 -3.279 1.00 0.00 C ATOM 30 CE LYS A 3 -26.310 10.998 -4.640 1.00 0.00 C ATOM 31 NZ LYS A 3 -24.873 11.379 -4.718 1.00 0.00 N ATOM 0 H LYS A 3 -28.238 7.893 -1.590 1.00 0.00 H new ATOM 0 HA LYS A 3 -27.207 9.806 -1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -29.975 10.859 -1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -28.681 11.952 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -28.548 9.980 -3.665 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -28.949 11.678 -3.826 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -26.768 12.366 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -26.372 10.747 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -26.415 9.933 -4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -26.869 11.530 -5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -24.504 11.151 -5.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -24.775 12.400 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -24.335 10.853 -4.000 1.00 0.00 H new ATOM 45 N SER A 4 -27.539 9.685 1.368 1.00 0.00 N ATOM 46 CA SER A 4 -27.571 9.960 2.797 1.00 0.00 C ATOM 47 C SER A 4 -26.229 9.638 3.449 1.00 0.00 C ATOM 48 O SER A 4 -25.648 8.580 3.209 1.00 0.00 O ATOM 49 CB SER A 4 -28.686 9.157 3.469 1.00 0.00 C ATOM 50 OG SER A 4 -29.952 9.490 2.926 1.00 0.00 O ATOM 0 H SER A 4 -26.805 9.040 1.076 1.00 0.00 H new ATOM 0 HA SER A 4 -27.769 11.024 2.930 1.00 0.00 H new ATOM 0 HB2 SER A 4 -28.500 8.091 3.339 1.00 0.00 H new ATOM 0 HB3 SER A 4 -28.684 9.352 4.541 1.00 0.00 H new ATOM 0 HG SER A 4 -29.871 10.298 2.378 1.00 0.00 H new ATOM 56 N ASP A 5 -25.747 10.559 4.279 1.00 0.00 N ATOM 57 CA ASP A 5 -24.476 10.385 4.978 1.00 0.00 C ATOM 58 C ASP A 5 -23.295 10.380 4.007 1.00 0.00 C ATOM 59 O ASP A 5 -22.175 10.037 4.387 1.00 0.00 O ATOM 60 CB ASP A 5 -24.487 9.087 5.790 1.00 0.00 C ATOM 61 CG ASP A 5 -25.598 9.058 6.824 1.00 0.00 C ATOM 62 OD1 ASP A 5 -26.358 10.045 6.908 1.00 0.00 O ATOM 63 OD2 ASP A 5 -25.708 8.047 7.549 1.00 0.00 O ATOM 0 H ASP A 5 -26.220 11.439 4.485 1.00 0.00 H new ATOM 0 HA ASP A 5 -24.355 11.232 5.653 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -24.602 8.240 5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -23.526 8.967 6.290 1.00 0.00 H new ATOM 68 N LEU A 6 -23.543 10.765 2.755 1.00 0.00 N ATOM 69 CA LEU A 6 -22.489 10.805 1.744 1.00 0.00 C ATOM 70 C LEU A 6 -21.574 12.020 1.919 1.00 0.00 C ATOM 71 O LEU A 6 -20.759 12.316 1.044 1.00 0.00 O ATOM 72 CB LEU A 6 -23.097 10.811 0.341 1.00 0.00 C ATOM 73 CG LEU A 6 -23.928 9.576 -0.008 1.00 0.00 C ATOM 74 CD1 LEU A 6 -24.434 9.660 -1.439 1.00 0.00 C ATOM 75 CD2 LEU A 6 -23.111 8.310 0.198 1.00 0.00 C ATOM 0 H LEU A 6 -24.462 11.053 2.418 1.00 0.00 H new ATOM 0 HA LEU A 6 -21.882 9.909 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -23.726 11.695 0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -22.292 10.906 -0.387 1.00 0.00 H new ATOM 0 HG LEU A 6 -24.790 9.541 0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -25.023 8.772 -1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -25.056 10.548 -1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -23.586 9.720 -2.122 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -23.718 7.440 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -22.230 8.337 -0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -22.799 8.244 1.240 1.00 0.00 H new ATOM 87 N GLY A 7 -21.707 12.724 3.042 1.00 0.00 N ATOM 88 CA GLY A 7 -20.879 13.891 3.281 1.00 0.00 C ATOM 89 C GLY A 7 -19.417 13.543 3.450 1.00 0.00 C ATOM 90 O GLY A 7 -18.549 14.379 3.217 1.00 0.00 O ATOM 0 H GLY A 7 -22.370 12.507 3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.989 14.586 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.232 14.405 4.175 1.00 0.00 H new ATOM 94 N TYR A 8 -19.140 12.309 3.851 1.00 0.00 N ATOM 95 CA TYR A 8 -17.765 11.865 4.040 1.00 0.00 C ATOM 96 C TYR A 8 -17.062 11.718 2.693 1.00 0.00 C ATOM 97 O TYR A 8 -15.846 11.885 2.595 1.00 0.00 O ATOM 98 CB TYR A 8 -17.736 10.536 4.801 1.00 0.00 C ATOM 99 CG TYR A 8 -16.342 10.041 5.122 1.00 0.00 C ATOM 100 CD1 TYR A 8 -15.473 9.636 4.115 1.00 0.00 C ATOM 101 CD2 TYR A 8 -15.894 9.983 6.436 1.00 0.00 C ATOM 102 CE1 TYR A 8 -14.199 9.187 4.410 1.00 0.00 C ATOM 103 CE2 TYR A 8 -14.623 9.536 6.738 1.00 0.00 C ATOM 104 CZ TYR A 8 -13.779 9.139 5.722 1.00 0.00 C ATOM 105 OH TYR A 8 -12.512 8.693 6.019 1.00 0.00 O ATOM 0 H TYR A 8 -19.846 11.600 4.051 1.00 0.00 H new ATOM 0 HA TYR A 8 -17.236 12.616 4.627 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.293 10.649 5.731 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -18.252 9.779 4.210 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -15.798 9.673 3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.551 10.293 7.235 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -13.536 8.875 3.616 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -14.291 9.497 7.765 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.374 8.723 6.989 1.00 0.00 H new ATOM 115 N THR A 9 -17.837 11.401 1.659 1.00 0.00 N ATOM 116 CA THR A 9 -17.291 11.225 0.317 1.00 0.00 C ATOM 117 C THR A 9 -17.070 12.565 -0.380 1.00 0.00 C ATOM 118 O THR A 9 -16.225 12.676 -1.268 1.00 0.00 O ATOM 119 CB THR A 9 -18.225 10.352 -0.522 1.00 0.00 C ATOM 120 OG1 THR A 9 -19.498 10.958 -0.649 1.00 0.00 O ATOM 121 CG2 THR A 9 -18.433 8.969 0.057 1.00 0.00 C ATOM 0 H THR A 9 -18.845 11.261 1.725 1.00 0.00 H new ATOM 0 HA THR A 9 -16.324 10.733 0.416 1.00 0.00 H new ATOM 0 HB THR A 9 -17.735 10.254 -1.491 1.00 0.00 H new ATOM 0 HG1 THR A 9 -19.592 11.665 0.023 1.00 0.00 H new ATOM 0 HG21 THR A 9 -19.106 8.402 -0.587 1.00 0.00 H new ATOM 0 HG22 THR A 9 -17.474 8.454 0.123 1.00 0.00 H new ATOM 0 HG23 THR A 9 -18.869 9.053 1.052 1.00 0.00 H new ATOM 129 N GLY A 10 -17.821 13.582 0.030 1.00 0.00 N ATOM 130 CA GLY A 10 -17.670 14.896 -0.572 1.00 0.00 C ATOM 131 C GLY A 10 -16.343 15.534 -0.217 1.00 0.00 C ATOM 132 O GLY A 10 -15.939 16.531 -0.816 1.00 0.00 O ATOM 0 H GLY A 10 -18.527 13.522 0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -17.752 14.810 -1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.483 15.542 -0.241 1.00 0.00 H new ATOM 136 N LEU A 11 -15.671 14.953 0.770 1.00 0.00 N ATOM 137 CA LEU A 11 -14.388 15.449 1.234 1.00 0.00 C ATOM 138 C LEU A 11 -13.241 14.788 0.473 1.00 0.00 C ATOM 139 O LEU A 11 -12.404 14.094 1.056 1.00 0.00 O ATOM 140 CB LEU A 11 -14.266 15.195 2.737 1.00 0.00 C ATOM 141 CG LEU A 11 -15.100 16.127 3.622 1.00 0.00 C ATOM 142 CD1 LEU A 11 -14.481 17.516 3.670 1.00 0.00 C ATOM 143 CD2 LEU A 11 -16.532 16.207 3.118 1.00 0.00 C ATOM 0 H LEU A 11 -16.002 14.127 1.268 1.00 0.00 H new ATOM 0 HA LEU A 11 -14.328 16.521 1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.560 14.166 2.941 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.218 15.290 3.022 1.00 0.00 H new ATOM 0 HG LEU A 11 -15.111 15.716 4.632 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -15.088 18.163 4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.472 17.451 4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.439 17.930 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -17.107 16.874 3.760 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -16.538 16.591 2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -16.979 15.213 3.134 1.00 0.00 H new ATOM 155 N THR A 12 -13.216 15.015 -0.835 1.00 0.00 N ATOM 156 CA THR A 12 -12.187 14.451 -1.702 1.00 0.00 C ATOM 157 C THR A 12 -10.816 15.028 -1.380 1.00 0.00 C ATOM 158 O THR A 12 -9.812 14.315 -1.370 1.00 0.00 O ATOM 159 CB THR A 12 -12.525 14.733 -3.163 1.00 0.00 C ATOM 160 OG1 THR A 12 -12.758 16.114 -3.367 1.00 0.00 O ATOM 161 CG2 THR A 12 -13.742 13.980 -3.656 1.00 0.00 C ATOM 0 H THR A 12 -13.903 15.591 -1.322 1.00 0.00 H new ATOM 0 HA THR A 12 -12.158 13.375 -1.530 1.00 0.00 H new ATOM 0 HB THR A 12 -11.658 14.392 -3.729 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.971 16.274 -4.310 1.00 0.00 H new ATOM 0 HG21 THR A 12 -13.924 14.228 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.569 12.908 -3.562 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.610 14.261 -3.060 1.00 0.00 H new ATOM 169 N ASP A 13 -10.785 16.324 -1.118 1.00 0.00 N ATOM 170 CA ASP A 13 -9.546 17.013 -0.792 1.00 0.00 C ATOM 171 C ASP A 13 -8.968 16.479 0.506 1.00 0.00 C ATOM 172 O ASP A 13 -7.760 16.278 0.629 1.00 0.00 O ATOM 173 CB ASP A 13 -9.788 18.520 -0.679 1.00 0.00 C ATOM 174 CG ASP A 13 -10.799 18.862 0.398 1.00 0.00 C ATOM 175 OD1 ASP A 13 -11.955 18.398 0.297 1.00 0.00 O ATOM 176 OD2 ASP A 13 -10.436 19.594 1.342 1.00 0.00 O ATOM 0 H ASP A 13 -11.610 16.924 -1.125 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.830 16.832 -1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.845 19.022 -0.461 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.139 18.902 -1.638 1.00 0.00 H new ATOM 181 N GLU A 14 -9.846 16.244 1.472 1.00 0.00 N ATOM 182 CA GLU A 14 -9.431 15.727 2.765 1.00 0.00 C ATOM 183 C GLU A 14 -8.840 14.340 2.618 1.00 0.00 C ATOM 184 O GLU A 14 -7.781 14.036 3.173 1.00 0.00 O ATOM 185 CB GLU A 14 -10.610 15.695 3.737 1.00 0.00 C ATOM 186 CG GLU A 14 -11.244 17.057 3.972 1.00 0.00 C ATOM 187 CD GLU A 14 -10.263 18.065 4.537 1.00 0.00 C ATOM 188 OE1 GLU A 14 -9.723 17.816 5.635 1.00 0.00 O ATOM 189 OE2 GLU A 14 -10.036 19.104 3.883 1.00 0.00 O ATOM 0 H GLU A 14 -10.849 16.404 1.383 1.00 0.00 H new ATOM 0 HA GLU A 14 -8.667 16.392 3.167 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.368 15.012 3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.272 15.292 4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.646 17.434 3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.085 16.949 4.658 1.00 0.00 H new ATOM 196 N GLN A 15 -9.521 13.504 1.856 1.00 0.00 N ATOM 197 CA GLN A 15 -9.042 12.144 1.631 1.00 0.00 C ATOM 198 C GLN A 15 -7.727 12.170 0.863 1.00 0.00 C ATOM 199 O GLN A 15 -6.834 11.362 1.115 1.00 0.00 O ATOM 200 CB GLN A 15 -10.078 11.285 0.905 1.00 0.00 C ATOM 201 CG GLN A 15 -10.589 11.882 -0.391 1.00 0.00 C ATOM 202 CD GLN A 15 -11.505 10.931 -1.139 1.00 0.00 C ATOM 203 OE1 GLN A 15 -11.056 9.925 -1.689 1.00 0.00 O ATOM 204 NE2 GLN A 15 -12.801 11.226 -1.140 1.00 0.00 N ATOM 0 H GLN A 15 -10.397 13.734 1.386 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.874 11.686 2.606 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.640 10.310 0.694 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.924 11.116 1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.125 12.807 -0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.743 12.144 -1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.132 12.070 -0.672 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -13.464 10.609 -1.608 1.00 0.00 H new ATOM 213 N ALA A 16 -7.609 13.117 -0.064 1.00 0.00 N ATOM 214 CA ALA A 16 -6.394 13.259 -0.854 1.00 0.00 C ATOM 215 C ALA A 16 -5.205 13.524 0.054 1.00 0.00 C ATOM 216 O ALA A 16 -4.146 12.912 -0.081 1.00 0.00 O ATOM 217 CB ALA A 16 -6.548 14.375 -1.875 1.00 0.00 C ATOM 0 H ALA A 16 -8.339 13.795 -0.285 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.218 12.328 -1.392 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.630 14.466 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.378 14.145 -2.543 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.746 15.315 -1.360 1.00 0.00 H new ATOM 223 N GLN A 17 -5.407 14.433 0.992 1.00 0.00 N ATOM 224 CA GLN A 17 -4.375 14.788 1.953 1.00 0.00 C ATOM 225 C GLN A 17 -4.015 13.580 2.808 1.00 0.00 C ATOM 226 O GLN A 17 -2.848 13.360 3.131 1.00 0.00 O ATOM 227 CB GLN A 17 -4.841 15.943 2.842 1.00 0.00 C ATOM 228 CG GLN A 17 -5.076 17.239 2.084 1.00 0.00 C ATOM 229 CD GLN A 17 -3.824 17.747 1.396 1.00 0.00 C ATOM 230 OE1 GLN A 17 -2.813 18.019 2.043 1.00 0.00 O ATOM 231 NE2 GLN A 17 -3.887 17.877 0.075 1.00 0.00 N ATOM 0 H GLN A 17 -6.283 14.942 1.110 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.489 15.110 1.405 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.764 15.654 3.345 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.096 16.116 3.618 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.857 17.084 1.340 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.440 17.999 2.775 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.746 17.640 -0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.076 18.214 -0.444 1.00 0.00 H new ATOM 240 N GLU A 18 -5.028 12.793 3.164 1.00 0.00 N ATOM 241 CA GLU A 18 -4.818 11.601 3.972 1.00 0.00 C ATOM 242 C GLU A 18 -3.905 10.621 3.243 1.00 0.00 C ATOM 243 O GLU A 18 -3.043 9.984 3.852 1.00 0.00 O ATOM 244 CB GLU A 18 -6.157 10.932 4.291 1.00 0.00 C ATOM 245 CG GLU A 18 -6.023 9.676 5.137 1.00 0.00 C ATOM 246 CD GLU A 18 -7.362 9.030 5.436 1.00 0.00 C ATOM 247 OE1 GLU A 18 -8.066 8.651 4.476 1.00 0.00 O ATOM 248 OE2 GLU A 18 -7.705 8.901 6.630 1.00 0.00 O ATOM 0 H GLU A 18 -6.000 12.962 2.905 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.341 11.896 4.907 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.795 11.645 4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.659 10.679 3.357 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.385 8.960 4.619 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.526 9.925 6.075 1.00 0.00 H new ATOM 255 N LEU A 19 -4.090 10.519 1.929 1.00 0.00 N ATOM 256 CA LEU A 19 -3.277 9.629 1.113 1.00 0.00 C ATOM 257 C LEU A 19 -1.842 10.139 1.052 1.00 0.00 C ATOM 258 O LEU A 19 -0.889 9.367 1.145 1.00 0.00 O ATOM 259 CB LEU A 19 -3.854 9.524 -0.301 1.00 0.00 C ATOM 260 CG LEU A 19 -5.261 8.931 -0.383 1.00 0.00 C ATOM 261 CD1 LEU A 19 -5.733 8.872 -1.828 1.00 0.00 C ATOM 262 CD2 LEU A 19 -5.290 7.546 0.246 1.00 0.00 C ATOM 0 H LEU A 19 -4.795 11.042 1.410 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.284 8.639 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.869 10.519 -0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.183 8.914 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.941 9.577 0.173 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.736 8.447 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.749 9.878 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.053 8.248 -2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.298 7.137 0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.598 6.891 -0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.995 7.616 1.293 1.00 0.00 H new ATOM 274 N HIS A 20 -1.701 11.452 0.908 1.00 0.00 N ATOM 275 CA HIS A 20 -0.386 12.076 0.850 1.00 0.00 C ATOM 276 C HIS A 20 0.373 11.847 2.153 1.00 0.00 C ATOM 277 O HIS A 20 1.554 11.500 2.147 1.00 0.00 O ATOM 278 CB HIS A 20 -0.524 13.576 0.580 1.00 0.00 C ATOM 279 CG HIS A 20 0.786 14.284 0.419 1.00 0.00 C ATOM 280 ND1 HIS A 20 0.885 15.646 0.229 1.00 0.00 N ATOM 281 CD2 HIS A 20 2.055 13.812 0.416 1.00 0.00 C ATOM 282 CE1 HIS A 20 2.158 15.982 0.116 1.00 0.00 C ATOM 283 NE2 HIS A 20 2.888 14.887 0.226 1.00 0.00 N ATOM 0 H HIS A 20 -2.481 12.104 0.829 1.00 0.00 H new ATOM 0 HA HIS A 20 0.176 11.620 0.035 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.118 13.720 -0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.076 14.034 1.401 1.00 0.00 H new ATOM 0 HD2 HIS A 20 2.356 12.782 0.540 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.537 16.981 -0.040 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.906 14.846 0.178 1.00 0.00 H new ATOM 292 N SER A 21 -0.319 12.048 3.272 1.00 0.00 N ATOM 293 CA SER A 21 0.283 11.870 4.589 1.00 0.00 C ATOM 294 C SER A 21 0.741 10.430 4.795 1.00 0.00 C ATOM 295 O SER A 21 1.839 10.187 5.298 1.00 0.00 O ATOM 296 CB SER A 21 -0.714 12.259 5.682 1.00 0.00 C ATOM 297 OG SER A 21 -1.883 11.461 5.615 1.00 0.00 O ATOM 0 H SER A 21 -1.298 12.334 3.292 1.00 0.00 H new ATOM 0 HA SER A 21 1.156 12.519 4.650 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.248 12.145 6.661 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.981 13.310 5.577 1.00 0.00 H new ATOM 0 HG SER A 21 -2.004 11.135 4.699 1.00 0.00 H new ATOM 303 N VAL A 22 -0.096 9.477 4.398 1.00 0.00 N ATOM 304 CA VAL A 22 0.242 8.065 4.536 1.00 0.00 C ATOM 305 C VAL A 22 1.365 7.687 3.585 1.00 0.00 C ATOM 306 O VAL A 22 2.252 6.915 3.941 1.00 0.00 O ATOM 307 CB VAL A 22 -0.977 7.152 4.293 1.00 0.00 C ATOM 308 CG1 VAL A 22 -1.529 7.359 2.893 1.00 0.00 C ATOM 309 CG2 VAL A 22 -0.613 5.692 4.526 1.00 0.00 C ATOM 0 H VAL A 22 -1.009 9.655 3.980 1.00 0.00 H new ATOM 0 HA VAL A 22 0.573 7.916 5.564 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.755 7.421 5.007 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.388 6.706 2.741 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.837 8.398 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.759 7.122 2.159 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.488 5.066 4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.185 5.402 3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.275 5.561 5.554 1.00 0.00 H new ATOM 319 N TYR A 23 1.337 8.241 2.379 1.00 0.00 N ATOM 320 CA TYR A 23 2.380 7.954 1.407 1.00 0.00 C ATOM 321 C TYR A 23 3.734 8.348 1.982 1.00 0.00 C ATOM 322 O TYR A 23 4.691 7.575 1.931 1.00 0.00 O ATOM 323 CB TYR A 23 2.122 8.712 0.103 1.00 0.00 C ATOM 324 CG TYR A 23 3.174 8.471 -0.958 1.00 0.00 C ATOM 325 CD1 TYR A 23 3.416 7.191 -1.444 1.00 0.00 C ATOM 326 CD2 TYR A 23 3.925 9.520 -1.471 1.00 0.00 C ATOM 327 CE1 TYR A 23 4.377 6.966 -2.411 1.00 0.00 C ATOM 328 CE2 TYR A 23 4.887 9.303 -2.439 1.00 0.00 C ATOM 329 CZ TYR A 23 5.109 8.025 -2.905 1.00 0.00 C ATOM 330 OH TYR A 23 6.067 7.804 -3.868 1.00 0.00 O ATOM 0 H TYR A 23 0.613 8.883 2.055 1.00 0.00 H new ATOM 0 HA TYR A 23 2.376 6.886 1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.148 8.420 -0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.072 9.780 0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.844 6.360 -1.060 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.754 10.523 -1.107 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.554 5.966 -2.778 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.462 10.130 -2.828 1.00 0.00 H new ATOM 0 HH TYR A 23 6.491 8.654 -4.109 1.00 0.00 H new ATOM 340 N MET A 24 3.799 9.547 2.557 1.00 0.00 N ATOM 341 CA MET A 24 5.028 10.028 3.172 1.00 0.00 C ATOM 342 C MET A 24 5.318 9.261 4.447 1.00 0.00 C ATOM 343 O MET A 24 6.432 8.781 4.660 1.00 0.00 O ATOM 344 CB MET A 24 4.947 11.530 3.456 1.00 0.00 C ATOM 345 CG MET A 24 4.736 12.373 2.209 1.00 0.00 C ATOM 346 SD MET A 24 4.643 14.137 2.573 1.00 0.00 S ATOM 347 CE MET A 24 6.246 14.414 3.322 1.00 0.00 C ATOM 0 H MET A 24 3.016 10.199 2.608 1.00 0.00 H new ATOM 0 HA MET A 24 5.846 9.860 2.472 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.130 11.716 4.153 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.866 11.848 3.949 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.553 12.192 1.510 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.817 12.059 1.714 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.466 15.482 3.327 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.239 14.041 4.346 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.011 13.889 2.750 1.00 0.00 H new ATOM 357 N SER A 25 4.296 9.121 5.277 1.00 0.00 N ATOM 358 CA SER A 25 4.424 8.378 6.519 1.00 0.00 C ATOM 359 C SER A 25 4.904 6.972 6.204 1.00 0.00 C ATOM 360 O SER A 25 5.670 6.371 6.958 1.00 0.00 O ATOM 361 CB SER A 25 3.085 8.329 7.257 1.00 0.00 C ATOM 362 OG SER A 25 3.197 7.607 8.471 1.00 0.00 O ATOM 0 H SER A 25 3.369 9.513 5.112 1.00 0.00 H new ATOM 0 HA SER A 25 5.146 8.876 7.166 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.743 9.343 7.464 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.333 7.862 6.621 1.00 0.00 H new ATOM 0 HG SER A 25 2.328 7.592 8.924 1.00 0.00 H new ATOM 368 N GLY A 26 4.443 6.461 5.067 1.00 0.00 N ATOM 369 CA GLY A 26 4.825 5.130 4.635 1.00 0.00 C ATOM 370 C GLY A 26 5.774 5.164 3.453 1.00 0.00 C ATOM 371 O GLY A 26 5.738 4.287 2.590 1.00 0.00 O ATOM 0 H GLY A 26 3.808 6.948 4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.297 4.602 5.463 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.932 4.566 4.366 1.00 0.00 H new ATOM 375 N LEU A 27 6.621 6.189 3.415 1.00 0.00 N ATOM 376 CA LEU A 27 7.588 6.353 2.333 1.00 0.00 C ATOM 377 C LEU A 27 8.441 5.099 2.148 1.00 0.00 C ATOM 378 O LEU A 27 8.976 4.857 1.066 1.00 0.00 O ATOM 379 CB LEU A 27 8.489 7.556 2.616 1.00 0.00 C ATOM 380 CG LEU A 27 9.633 7.755 1.621 1.00 0.00 C ATOM 381 CD1 LEU A 27 9.091 7.991 0.219 1.00 0.00 C ATOM 382 CD2 LEU A 27 10.519 8.913 2.054 1.00 0.00 C ATOM 0 H LEU A 27 6.657 6.921 4.124 1.00 0.00 H new ATOM 0 HA LEU A 27 7.032 6.521 1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.875 8.457 2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.911 7.448 3.615 1.00 0.00 H new ATOM 0 HG LEU A 27 10.236 6.847 1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.921 8.130 -0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.499 7.130 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.463 8.882 0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.328 9.041 1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.927 9.827 2.100 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.938 8.702 3.038 1.00 0.00 H new ATOM 394 N TRP A 28 8.571 4.310 3.209 1.00 0.00 N ATOM 395 CA TRP A 28 9.367 3.087 3.160 1.00 0.00 C ATOM 396 C TRP A 28 8.536 1.896 2.684 1.00 0.00 C ATOM 397 O TRP A 28 8.771 0.762 3.102 1.00 0.00 O ATOM 398 CB TRP A 28 9.958 2.788 4.539 1.00 0.00 C ATOM 399 CG TRP A 28 10.834 3.885 5.061 1.00 0.00 C ATOM 400 CD1 TRP A 28 11.972 4.372 4.483 1.00 0.00 C ATOM 401 CD2 TRP A 28 10.645 4.633 6.268 1.00 0.00 C ATOM 402 NE1 TRP A 28 12.501 5.376 5.257 1.00 0.00 N ATOM 403 CE2 TRP A 28 11.705 5.556 6.357 1.00 0.00 C ATOM 404 CE3 TRP A 28 9.682 4.614 7.280 1.00 0.00 C ATOM 405 CZ2 TRP A 28 11.827 6.448 7.419 1.00 0.00 C ATOM 406 CZ3 TRP A 28 9.805 5.501 8.334 1.00 0.00 C ATOM 407 CH2 TRP A 28 10.870 6.407 8.396 1.00 0.00 C ATOM 0 H TRP A 28 8.136 4.494 4.113 1.00 0.00 H new ATOM 0 HA TRP A 28 10.174 3.244 2.444 1.00 0.00 H new ATOM 0 HB2 TRP A 28 9.145 2.615 5.245 1.00 0.00 H new ATOM 0 HB3 TRP A 28 10.536 1.865 4.486 1.00 0.00 H new ATOM 0 HD1 TRP A 28 12.394 4.019 3.554 1.00 0.00 H new ATOM 0 HE1 TRP A 28 13.349 5.902 5.047 1.00 0.00 H new ATOM 0 HE3 TRP A 28 8.856 3.919 7.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 12.648 7.148 7.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 9.067 5.494 9.122 1.00 0.00 H new ATOM 0 HH2 TRP A 28 10.938 7.087 9.232 1.00 0.00 H new ATOM 418 N LEU A 29 7.572 2.154 1.806 1.00 0.00 N ATOM 419 CA LEU A 29 6.721 1.095 1.275 1.00 0.00 C ATOM 420 C LEU A 29 7.527 0.142 0.399 1.00 0.00 C ATOM 421 O LEU A 29 7.320 -1.070 0.426 1.00 0.00 O ATOM 422 CB LEU A 29 5.566 1.696 0.469 1.00 0.00 C ATOM 423 CG LEU A 29 4.612 0.677 -0.158 1.00 0.00 C ATOM 424 CD1 LEU A 29 3.933 -0.159 0.917 1.00 0.00 C ATOM 425 CD2 LEU A 29 3.578 1.380 -1.024 1.00 0.00 C ATOM 0 H LEU A 29 7.361 3.085 1.448 1.00 0.00 H new ATOM 0 HA LEU A 29 6.313 0.532 2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.992 2.354 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.982 2.317 -0.324 1.00 0.00 H new ATOM 0 HG LEU A 29 5.194 0.007 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.259 -0.877 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.688 -0.693 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.364 0.493 1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.907 0.641 -1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.002 2.074 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.082 1.929 -1.819 1.00 0.00 H new ATOM 437 N PHE A 30 8.450 0.704 -0.377 1.00 0.00 N ATOM 438 CA PHE A 30 9.294 -0.089 -1.264 1.00 0.00 C ATOM 439 C PHE A 30 10.149 -1.071 -0.470 1.00 0.00 C ATOM 440 O PHE A 30 10.387 -2.195 -0.906 1.00 0.00 O ATOM 441 CB PHE A 30 10.202 0.816 -2.092 1.00 0.00 C ATOM 442 CG PHE A 30 11.032 0.061 -3.089 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.527 -0.251 -4.341 1.00 0.00 C ATOM 444 CD2 PHE A 30 12.313 -0.348 -2.766 1.00 0.00 C ATOM 445 CE1 PHE A 30 11.289 -0.955 -5.255 1.00 0.00 C ATOM 446 CE2 PHE A 30 13.081 -1.051 -3.675 1.00 0.00 C ATOM 447 CZ PHE A 30 12.568 -1.354 -4.922 1.00 0.00 C ATOM 0 H PHE A 30 8.632 1.707 -0.409 1.00 0.00 H new ATOM 0 HA PHE A 30 8.638 -0.649 -1.930 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.592 1.550 -2.618 1.00 0.00 H new ATOM 0 HB3 PHE A 30 10.861 1.369 -1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.527 0.059 -4.606 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.718 -0.115 -1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.884 -1.192 -6.228 1.00 0.00 H new ATOM 0 HE2 PHE A 30 14.081 -1.363 -3.411 1.00 0.00 H new ATOM 0 HZ PHE A 30 13.167 -1.902 -5.635 1.00 0.00 H new ATOM 457 N SER A 31 10.616 -0.635 0.693 1.00 0.00 N ATOM 458 CA SER A 31 11.454 -1.473 1.542 1.00 0.00 C ATOM 459 C SER A 31 10.737 -2.771 1.892 1.00 0.00 C ATOM 460 O SER A 31 11.337 -3.848 1.888 1.00 0.00 O ATOM 461 CB SER A 31 11.832 -0.723 2.821 1.00 0.00 C ATOM 462 OG SER A 31 12.546 0.465 2.524 1.00 0.00 O ATOM 0 H SER A 31 10.429 0.294 1.070 1.00 0.00 H new ATOM 0 HA SER A 31 12.363 -1.716 0.992 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.930 -0.478 3.383 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.439 -1.366 3.458 1.00 0.00 H new ATOM 0 HG SER A 31 12.774 0.927 3.358 1.00 0.00 H new ATOM 468 N ALA A 32 9.442 -2.667 2.167 1.00 0.00 N ATOM 469 CA ALA A 32 8.636 -3.835 2.487 1.00 0.00 C ATOM 470 C ALA A 32 8.505 -4.693 1.246 1.00 0.00 C ATOM 471 O ALA A 32 8.540 -5.922 1.298 1.00 0.00 O ATOM 472 CB ALA A 32 7.266 -3.419 3.002 1.00 0.00 C ATOM 0 H ALA A 32 8.929 -1.785 2.174 1.00 0.00 H new ATOM 0 HA ALA A 32 9.123 -4.409 3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.680 -4.308 3.235 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.384 -2.815 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.752 -2.835 2.238 1.00 0.00 H new ATOM 478 N VAL A 33 8.372 -4.005 0.125 1.00 0.00 N ATOM 479 CA VAL A 33 8.253 -4.629 -1.171 1.00 0.00 C ATOM 480 C VAL A 33 9.514 -5.424 -1.512 1.00 0.00 C ATOM 481 O VAL A 33 9.439 -6.541 -2.023 1.00 0.00 O ATOM 482 CB VAL A 33 7.998 -3.539 -2.228 1.00 0.00 C ATOM 483 CG1 VAL A 33 8.331 -4.027 -3.633 1.00 0.00 C ATOM 484 CG2 VAL A 33 6.555 -3.068 -2.158 1.00 0.00 C ATOM 0 H VAL A 33 8.344 -2.986 0.094 1.00 0.00 H new ATOM 0 HA VAL A 33 7.417 -5.328 -1.158 1.00 0.00 H new ATOM 0 HB VAL A 33 8.658 -2.700 -2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.138 -3.229 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.382 -4.311 -3.680 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.711 -4.890 -3.875 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.387 -2.297 -2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.888 -3.910 -2.345 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.353 -2.659 -1.168 1.00 0.00 H new ATOM 494 N ALA A 34 10.669 -4.833 -1.223 1.00 0.00 N ATOM 495 CA ALA A 34 11.950 -5.472 -1.494 1.00 0.00 C ATOM 496 C ALA A 34 12.148 -6.712 -0.629 1.00 0.00 C ATOM 497 O ALA A 34 12.526 -7.772 -1.127 1.00 0.00 O ATOM 498 CB ALA A 34 13.087 -4.487 -1.274 1.00 0.00 C ATOM 0 H ALA A 34 10.743 -3.908 -0.799 1.00 0.00 H new ATOM 0 HA ALA A 34 11.952 -5.789 -2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.038 -4.978 -1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.965 -3.635 -1.943 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.074 -4.141 -0.241 1.00 0.00 H new ATOM 504 N ILE A 35 11.897 -6.574 0.670 1.00 0.00 N ATOM 505 CA ILE A 35 12.058 -7.690 1.595 1.00 0.00 C ATOM 506 C ILE A 35 11.104 -8.831 1.254 1.00 0.00 C ATOM 507 O ILE A 35 11.507 -9.994 1.213 1.00 0.00 O ATOM 508 CB ILE A 35 11.837 -7.257 3.059 1.00 0.00 C ATOM 509 CG1 ILE A 35 10.435 -6.678 3.246 1.00 0.00 C ATOM 510 CG2 ILE A 35 12.894 -6.244 3.473 1.00 0.00 C ATOM 511 CD1 ILE A 35 10.161 -6.198 4.655 1.00 0.00 C ATOM 0 H ILE A 35 11.583 -5.706 1.103 1.00 0.00 H new ATOM 0 HA ILE A 35 13.085 -8.038 1.488 1.00 0.00 H new ATOM 0 HB ILE A 35 11.928 -8.136 3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 35 10.299 -5.846 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 35 9.699 -7.437 2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 35 12.727 -5.946 4.508 1.00 0.00 H new ATOM 0 HG22 ILE A 35 13.883 -6.692 3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.830 -5.367 2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 35 9.148 -5.800 4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 35 10.264 -7.031 5.350 1.00 0.00 H new ATOM 0 HD13 ILE A 35 10.874 -5.416 4.918 1.00 0.00 H new ATOM 523 N VAL A 36 9.842 -8.496 1.006 1.00 0.00 N ATOM 524 CA VAL A 36 8.842 -9.502 0.664 1.00 0.00 C ATOM 525 C VAL A 36 9.247 -10.261 -0.597 1.00 0.00 C ATOM 526 O VAL A 36 9.213 -11.491 -0.629 1.00 0.00 O ATOM 527 CB VAL A 36 7.450 -8.870 0.456 1.00 0.00 C ATOM 528 CG1 VAL A 36 6.423 -9.932 0.089 1.00 0.00 C ATOM 529 CG2 VAL A 36 7.018 -8.114 1.702 1.00 0.00 C ATOM 0 H VAL A 36 9.488 -7.540 1.035 1.00 0.00 H new ATOM 0 HA VAL A 36 8.786 -10.196 1.502 1.00 0.00 H new ATOM 0 HB VAL A 36 7.516 -8.163 -0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.449 -9.463 -0.053 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.725 -10.427 -0.834 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.358 -10.668 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.034 -7.674 1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.972 -8.801 2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.737 -7.324 1.916 1.00 0.00 H new ATOM 539 N ALA A 37 9.632 -9.519 -1.630 1.00 0.00 N ATOM 540 CA ALA A 37 10.047 -10.124 -2.889 1.00 0.00 C ATOM 541 C ALA A 37 11.247 -11.041 -2.683 1.00 0.00 C ATOM 542 O ALA A 37 11.306 -12.137 -3.240 1.00 0.00 O ATOM 543 CB ALA A 37 10.371 -9.046 -3.912 1.00 0.00 C ATOM 0 H ALA A 37 9.665 -8.500 -1.620 1.00 0.00 H new ATOM 0 HA ALA A 37 9.221 -10.727 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.679 -9.513 -4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.487 -8.433 -4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 37 11.179 -8.419 -3.536 1.00 0.00 H new ATOM 549 N HIS A 38 12.200 -10.587 -1.874 1.00 0.00 N ATOM 550 CA HIS A 38 13.397 -11.370 -1.588 1.00 0.00 C ATOM 551 C HIS A 38 13.026 -12.709 -0.966 1.00 0.00 C ATOM 552 O HIS A 38 13.448 -13.768 -1.433 1.00 0.00 O ATOM 553 CB HIS A 38 14.301 -10.593 -0.631 1.00 0.00 C ATOM 554 CG HIS A 38 15.499 -11.362 -0.171 1.00 0.00 C ATOM 555 ND1 HIS A 38 15.419 -12.516 0.582 1.00 0.00 N ATOM 556 CD2 HIS A 38 16.812 -11.134 -0.367 1.00 0.00 C ATOM 557 CE1 HIS A 38 16.638 -12.961 0.828 1.00 0.00 C ATOM 558 NE2 HIS A 38 17.502 -12.140 0.262 1.00 0.00 N ATOM 0 H HIS A 38 12.166 -9.682 -1.405 1.00 0.00 H new ATOM 0 HA HIS A 38 13.925 -11.555 -2.524 1.00 0.00 H new ATOM 0 HB2 HIS A 38 14.635 -9.679 -1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 38 13.718 -10.292 0.240 1.00 0.00 H new ATOM 0 HD2 HIS A 38 17.243 -10.311 -0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 38 16.885 -13.846 1.396 1.00 0.00 H new ATOM 0 HE2 HIS A 38 18.517 -12.237 0.288 1.00 0.00 H new ATOM 567 N LEU A 39 12.228 -12.646 0.088 1.00 0.00 N ATOM 568 CA LEU A 39 11.781 -13.844 0.787 1.00 0.00 C ATOM 569 C LEU A 39 11.018 -14.766 -0.158 1.00 0.00 C ATOM 570 O LEU A 39 11.243 -15.977 -0.176 1.00 0.00 O ATOM 571 CB LEU A 39 10.895 -13.469 1.978 1.00 0.00 C ATOM 572 CG LEU A 39 11.571 -12.604 3.044 1.00 0.00 C ATOM 573 CD1 LEU A 39 10.609 -12.321 4.187 1.00 0.00 C ATOM 574 CD2 LEU A 39 12.831 -13.283 3.559 1.00 0.00 C ATOM 0 H LEU A 39 11.874 -11.774 0.481 1.00 0.00 H new ATOM 0 HA LEU A 39 12.662 -14.371 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.018 -12.940 1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.539 -14.385 2.448 1.00 0.00 H new ATOM 0 HG LEU A 39 11.854 -11.654 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.106 -11.705 4.936 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.735 -11.794 3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.296 -13.262 4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 39 13.299 -12.654 4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 39 12.572 -14.247 3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 39 13.526 -13.435 2.733 1.00 0.00 H new ATOM 586 N ALA A 40 10.120 -14.186 -0.947 1.00 0.00 N ATOM 587 CA ALA A 40 9.329 -14.959 -1.896 1.00 0.00 C ATOM 588 C ALA A 40 10.231 -15.735 -2.847 1.00 0.00 C ATOM 589 O ALA A 40 9.987 -16.908 -3.136 1.00 0.00 O ATOM 590 CB ALA A 40 8.396 -14.045 -2.676 1.00 0.00 C ATOM 0 H ALA A 40 9.922 -13.185 -0.948 1.00 0.00 H new ATOM 0 HA ALA A 40 8.728 -15.675 -1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.812 -14.637 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.724 -13.536 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.983 -13.306 -3.222 1.00 0.00 H new ATOM 596 N VAL A 41 11.283 -15.077 -3.323 1.00 0.00 N ATOM 597 CA VAL A 41 12.220 -15.718 -4.231 1.00 0.00 C ATOM 598 C VAL A 41 12.911 -16.881 -3.541 1.00 0.00 C ATOM 599 O VAL A 41 13.025 -17.969 -4.103 1.00 0.00 O ATOM 600 CB VAL A 41 13.277 -14.728 -4.758 1.00 0.00 C ATOM 601 CG1 VAL A 41 14.209 -15.409 -5.749 1.00 0.00 C ATOM 602 CG2 VAL A 41 12.604 -13.519 -5.393 1.00 0.00 C ATOM 0 H VAL A 41 11.505 -14.108 -3.096 1.00 0.00 H new ATOM 0 HA VAL A 41 11.647 -16.085 -5.082 1.00 0.00 H new ATOM 0 HB VAL A 41 13.875 -14.384 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 41 14.946 -14.691 -6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 41 14.719 -16.238 -5.258 1.00 0.00 H new ATOM 0 HG13 VAL A 41 13.631 -15.786 -6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 41 13.365 -12.830 -5.760 1.00 0.00 H new ATOM 0 HG22 VAL A 41 11.979 -13.845 -6.224 1.00 0.00 H new ATOM 0 HG23 VAL A 41 11.986 -13.015 -4.650 1.00 0.00 H new ATOM 612 N TYR A 42 13.346 -16.653 -2.308 1.00 0.00 N ATOM 613 CA TYR A 42 13.994 -17.700 -1.536 1.00 0.00 C ATOM 614 C TYR A 42 13.049 -18.892 -1.412 1.00 0.00 C ATOM 615 O TYR A 42 13.480 -20.043 -1.338 1.00 0.00 O ATOM 616 CB TYR A 42 14.376 -17.182 -0.146 1.00 0.00 C ATOM 617 CG TYR A 42 15.227 -18.137 0.669 1.00 0.00 C ATOM 618 CD1 TYR A 42 15.755 -19.297 0.108 1.00 0.00 C ATOM 619 CD2 TYR A 42 15.508 -17.871 2.003 1.00 0.00 C ATOM 620 CE1 TYR A 42 16.534 -20.161 0.854 1.00 0.00 C ATOM 621 CE2 TYR A 42 16.287 -18.730 2.755 1.00 0.00 C ATOM 622 CZ TYR A 42 16.797 -19.873 2.177 1.00 0.00 C ATOM 623 OH TYR A 42 17.571 -20.731 2.923 1.00 0.00 O ATOM 0 H TYR A 42 13.262 -15.758 -1.826 1.00 0.00 H new ATOM 0 HA TYR A 42 14.905 -18.010 -2.047 1.00 0.00 H new ATOM 0 HB2 TYR A 42 14.914 -16.241 -0.258 1.00 0.00 H new ATOM 0 HB3 TYR A 42 13.464 -16.963 0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.552 -19.525 -0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 42 15.111 -16.977 2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 42 16.935 -21.057 0.403 1.00 0.00 H new ATOM 0 HE2 TYR A 42 16.495 -18.507 3.791 1.00 0.00 H new ATOM 0 HH TYR A 42 17.661 -20.382 3.834 1.00 0.00 H new ATOM 633 N ILE A 43 11.749 -18.597 -1.407 1.00 0.00 N ATOM 634 CA ILE A 43 10.726 -19.634 -1.311 1.00 0.00 C ATOM 635 C ILE A 43 10.496 -20.299 -2.665 1.00 0.00 C ATOM 636 O ILE A 43 10.048 -21.443 -2.736 1.00 0.00 O ATOM 637 CB ILE A 43 9.391 -19.067 -0.782 1.00 0.00 C ATOM 638 CG1 ILE A 43 9.572 -18.520 0.636 1.00 0.00 C ATOM 639 CG2 ILE A 43 8.304 -20.134 -0.802 1.00 0.00 C ATOM 640 CD1 ILE A 43 8.314 -17.908 1.212 1.00 0.00 C ATOM 0 H ILE A 43 11.381 -17.648 -1.468 1.00 0.00 H new ATOM 0 HA ILE A 43 11.091 -20.378 -0.603 1.00 0.00 H new ATOM 0 HB ILE A 43 9.082 -18.252 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 43 9.905 -19.327 1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.362 -17.769 0.629 1.00 0.00 H new ATOM 0 HG21 ILE A 43 7.373 -19.712 -0.425 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.156 -20.484 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 43 8.604 -20.971 -0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.516 -17.541 2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.991 -17.079 0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 43 7.528 -18.662 1.251 1.00 0.00 H new ATOM 652 N TRP A 44 10.793 -19.569 -3.737 1.00 0.00 N ATOM 653 CA TRP A 44 10.610 -20.085 -5.090 1.00 0.00 C ATOM 654 C TRP A 44 11.846 -20.847 -5.576 1.00 0.00 C ATOM 655 O TRP A 44 11.834 -21.425 -6.664 1.00 0.00 O ATOM 656 CB TRP A 44 10.297 -18.936 -6.051 1.00 0.00 C ATOM 657 CG TRP A 44 10.072 -19.382 -7.464 1.00 0.00 C ATOM 658 CD1 TRP A 44 9.100 -20.231 -7.911 1.00 0.00 C ATOM 659 CD2 TRP A 44 10.835 -19.003 -8.615 1.00 0.00 C ATOM 660 NE1 TRP A 44 9.213 -20.403 -9.269 1.00 0.00 N ATOM 661 CE2 TRP A 44 10.271 -19.660 -9.724 1.00 0.00 C ATOM 662 CE3 TRP A 44 11.942 -18.174 -8.815 1.00 0.00 C ATOM 663 CZ2 TRP A 44 10.775 -19.511 -11.014 1.00 0.00 C ATOM 664 CZ3 TRP A 44 12.441 -18.026 -10.095 1.00 0.00 C ATOM 665 CH2 TRP A 44 11.859 -18.692 -11.180 1.00 0.00 C ATOM 0 H TRP A 44 11.161 -18.619 -3.695 1.00 0.00 H new ATOM 0 HA TRP A 44 9.773 -20.783 -5.069 1.00 0.00 H new ATOM 0 HB2 TRP A 44 9.410 -18.410 -5.699 1.00 0.00 H new ATOM 0 HB3 TRP A 44 11.120 -18.222 -6.031 1.00 0.00 H new ATOM 0 HD1 TRP A 44 8.352 -20.699 -7.288 1.00 0.00 H new ATOM 0 HE1 TRP A 44 8.608 -20.988 -9.845 1.00 0.00 H new ATOM 0 HE3 TRP A 44 12.399 -17.658 -7.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 10.327 -20.023 -11.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 13.295 -17.386 -10.261 1.00 0.00 H new ATOM 0 HH2 TRP A 44 12.274 -18.557 -12.168 1.00 0.00 H new ATOM 676 N ARG A 45 12.911 -20.843 -4.777 1.00 0.00 N ATOM 677 CA ARG A 45 14.142 -21.535 -5.149 1.00 0.00 C ATOM 678 C ARG A 45 13.903 -23.033 -5.351 1.00 0.00 C ATOM 679 O ARG A 45 14.345 -23.605 -6.347 1.00 0.00 O ATOM 680 CB ARG A 45 15.229 -21.314 -4.094 1.00 0.00 C ATOM 681 CG ARG A 45 15.618 -19.854 -3.917 1.00 0.00 C ATOM 682 CD ARG A 45 16.155 -19.261 -5.211 1.00 0.00 C ATOM 683 NE ARG A 45 17.340 -19.969 -5.690 1.00 0.00 N ATOM 684 CZ ARG A 45 18.510 -19.978 -5.053 1.00 0.00 C ATOM 685 NH1 ARG A 45 18.673 -19.276 -3.937 1.00 0.00 N ATOM 686 NH2 ARG A 45 19.524 -20.677 -5.541 1.00 0.00 N ATOM 0 H ARG A 45 12.946 -20.371 -3.873 1.00 0.00 H new ATOM 0 HA ARG A 45 14.479 -21.114 -6.096 1.00 0.00 H new ATOM 0 HB2 ARG A 45 14.882 -21.707 -3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 45 16.114 -21.886 -4.371 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.751 -19.283 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 45 16.373 -19.769 -3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 45 15.379 -19.296 -5.975 1.00 0.00 H new ATOM 0 HD3 ARG A 45 16.400 -18.211 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 45 17.267 -20.488 -6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 45 17.900 -18.726 -3.563 1.00 0.00 H new ATOM 0 HH12 ARG A 45 19.571 -19.287 -3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 45 19.409 -21.208 -6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 45 20.420 -20.684 -5.054 1.00 0.00 H new ATOM 700 N PRO A 46 13.200 -23.695 -4.412 1.00 0.00 N ATOM 701 CA PRO A 46 12.914 -25.132 -4.507 1.00 0.00 C ATOM 702 C PRO A 46 11.929 -25.457 -5.626 1.00 0.00 C ATOM 703 O PRO A 46 11.728 -26.623 -5.970 1.00 0.00 O ATOM 704 CB PRO A 46 12.303 -25.482 -3.140 1.00 0.00 C ATOM 705 CG PRO A 46 12.562 -24.297 -2.270 1.00 0.00 C ATOM 706 CD PRO A 46 12.629 -23.116 -3.191 1.00 0.00 C ATOM 0 HA PRO A 46 13.813 -25.702 -4.741 1.00 0.00 H new ATOM 0 HB2 PRO A 46 11.234 -25.679 -3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 46 12.760 -26.380 -2.725 1.00 0.00 H new ATOM 0 HG2 PRO A 46 11.768 -24.173 -1.533 1.00 0.00 H new ATOM 0 HG3 PRO A 46 13.494 -24.415 -1.718 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.644 -22.684 -3.369 1.00 0.00 H new ATOM 0 HD3 PRO A 46 13.257 -22.322 -2.787 1.00 0.00 H new ATOM 714 N TRP A 47 11.318 -24.423 -6.191 1.00 0.00 N ATOM 715 CA TRP A 47 10.355 -24.599 -7.272 1.00 0.00 C ATOM 716 C TRP A 47 11.044 -24.534 -8.624 1.00 0.00 C ATOM 717 O TRP A 47 10.743 -25.308 -9.533 1.00 0.00 O ATOM 718 CB TRP A 47 9.274 -23.522 -7.195 1.00 0.00 C ATOM 719 CG TRP A 47 8.502 -23.541 -5.911 1.00 0.00 C ATOM 720 CD1 TRP A 47 9.005 -23.394 -4.651 1.00 0.00 C ATOM 721 CD2 TRP A 47 7.089 -23.715 -5.764 1.00 0.00 C ATOM 722 NE1 TRP A 47 7.989 -23.466 -3.727 1.00 0.00 N ATOM 723 CE2 TRP A 47 6.803 -23.663 -4.386 1.00 0.00 C ATOM 724 CE3 TRP A 47 6.035 -23.909 -6.662 1.00 0.00 C ATOM 725 CZ2 TRP A 47 5.510 -23.799 -3.888 1.00 0.00 C ATOM 726 CZ3 TRP A 47 4.753 -24.044 -6.166 1.00 0.00 C ATOM 727 CH2 TRP A 47 4.500 -23.988 -4.790 1.00 0.00 C ATOM 0 H TRP A 47 11.472 -23.452 -5.918 1.00 0.00 H new ATOM 0 HA TRP A 47 9.895 -25.581 -7.161 1.00 0.00 H new ATOM 0 HB2 TRP A 47 9.738 -22.543 -7.316 1.00 0.00 H new ATOM 0 HB3 TRP A 47 8.583 -23.652 -8.027 1.00 0.00 H new ATOM 0 HD1 TRP A 47 10.048 -23.243 -4.414 1.00 0.00 H new ATOM 0 HE1 TRP A 47 8.100 -23.386 -2.716 1.00 0.00 H new ATOM 0 HE3 TRP A 47 6.220 -23.953 -7.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.312 -23.757 -2.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.932 -24.195 -6.851 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.486 -24.096 -4.434 1.00 0.00 H new ATOM 738 N PHE A 48 11.970 -23.600 -8.740 1.00 0.00 N ATOM 739 CA PHE A 48 12.724 -23.407 -9.974 1.00 0.00 C ATOM 740 C PHE A 48 11.804 -22.980 -11.112 1.00 0.00 C ATOM 741 O PHE A 48 12.273 -22.942 -12.269 1.00 0.00 O ATOM 742 CB PHE A 48 13.463 -24.692 -10.355 1.00 0.00 C ATOM 743 CG PHE A 48 14.429 -25.162 -9.305 1.00 0.00 C ATOM 744 CD1 PHE A 48 15.488 -24.359 -8.909 1.00 0.00 C ATOM 745 CD2 PHE A 48 14.280 -26.406 -8.715 1.00 0.00 C ATOM 746 CE1 PHE A 48 16.378 -24.789 -7.943 1.00 0.00 C ATOM 747 CE2 PHE A 48 15.167 -26.841 -7.748 1.00 0.00 C ATOM 748 CZ PHE A 48 16.217 -26.032 -7.363 1.00 0.00 C ATOM 749 OXT PHE A 48 10.621 -22.688 -10.838 1.00 0.00 O ATOM 0 H PHE A 48 12.222 -22.956 -7.990 1.00 0.00 H new ATOM 0 HA PHE A 48 13.453 -22.615 -9.803 1.00 0.00 H new ATOM 0 HB2 PHE A 48 12.733 -25.479 -10.544 1.00 0.00 H new ATOM 0 HB3 PHE A 48 14.003 -24.528 -11.287 1.00 0.00 H new ATOM 0 HD1 PHE A 48 15.619 -23.387 -9.361 1.00 0.00 H new ATOM 0 HD2 PHE A 48 13.461 -27.044 -9.014 1.00 0.00 H new ATOM 0 HE1 PHE A 48 17.198 -24.154 -7.642 1.00 0.00 H new ATOM 0 HE2 PHE A 48 15.039 -27.813 -7.294 1.00 0.00 H new ATOM 0 HZ PHE A 48 16.912 -26.371 -6.609 1.00 0.00 H new TER 759 PHE A 48