USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 133:sc= 0.0536 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -77:sc= 1.06 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0321 USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 2.92 (180deg=2.22) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 1.26 (180deg=0.578) USER MOD Single : A 31 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=-0.42) USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= 1.17 (180deg=1.16) USER MOD Single : A 33 TYR OH : rot 65:sc= 0.24 USER MOD Single : A 37 HIS : no HD1:sc= -0.259 X(o=-0.26,f=0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.746 -9.133 -15.805 1.00 0.00 N ATOM 2 CA HIS A 1 -17.538 -8.324 -15.860 1.00 0.00 C ATOM 3 C HIS A 1 -16.357 -9.099 -15.287 1.00 0.00 C ATOM 4 O HIS A 1 -16.530 -9.930 -14.378 1.00 0.00 O ATOM 5 CB HIS A 1 -17.719 -6.966 -15.120 1.00 0.00 C ATOM 6 CG HIS A 1 -18.102 -7.068 -13.657 1.00 0.00 C ATOM 7 ND1 HIS A 1 -17.201 -7.001 -12.608 1.00 0.00 N ATOM 8 CD2 HIS A 1 -19.321 -7.229 -13.085 1.00 0.00 C ATOM 9 CE1 HIS A 1 -17.882 -7.121 -11.464 1.00 0.00 C ATOM 10 NE2 HIS A 1 -19.176 -7.264 -11.698 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.527 -8.566 -15.417 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.993 -9.453 -16.763 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.583 -9.960 -15.195 1.00 0.00 H new ATOM 0 HA HIS A 1 -17.336 -8.098 -16.907 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -16.788 -6.404 -15.196 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.484 -6.388 -15.639 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -20.256 -7.316 -13.619 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -17.436 -7.104 -10.481 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -19.917 -7.377 -11.006 1.00 0.00 H new ATOM 18 N GLY A 2 -15.191 -8.849 -15.827 1.00 0.00 N ATOM 19 CA GLY A 2 -13.994 -9.497 -15.363 1.00 0.00 C ATOM 20 C GLY A 2 -13.665 -10.722 -16.172 1.00 0.00 C ATOM 21 O GLY A 2 -14.465 -11.128 -17.043 1.00 0.00 O ATOM 0 H GLY A 2 -15.047 -8.194 -16.596 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -13.161 -8.796 -15.412 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -14.115 -9.776 -14.316 1.00 0.00 H new ATOM 25 N GLU A 3 -12.508 -11.309 -15.877 1.00 0.00 N ATOM 26 CA GLU A 3 -11.967 -12.498 -16.535 1.00 0.00 C ATOM 27 C GLU A 3 -11.582 -12.197 -17.988 1.00 0.00 C ATOM 28 O GLU A 3 -12.402 -11.769 -18.802 1.00 0.00 O ATOM 29 CB GLU A 3 -12.910 -13.700 -16.401 1.00 0.00 C ATOM 30 CG GLU A 3 -12.357 -14.992 -16.951 1.00 0.00 C ATOM 31 CD GLU A 3 -13.234 -16.170 -16.638 1.00 0.00 C ATOM 32 OE1 GLU A 3 -14.248 -16.377 -17.329 1.00 0.00 O ATOM 33 OE2 GLU A 3 -12.908 -16.934 -15.699 1.00 0.00 O ATOM 0 H GLU A 3 -11.895 -10.955 -15.142 1.00 0.00 H new ATOM 0 HA GLU A 3 -11.048 -12.780 -16.021 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.151 -13.842 -15.347 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.845 -13.472 -16.914 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.243 -14.904 -18.031 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.363 -15.163 -16.539 1.00 0.00 H new ATOM 40 N GLY A 4 -10.324 -12.375 -18.296 1.00 0.00 N ATOM 41 CA GLY A 4 -9.818 -12.026 -19.602 1.00 0.00 C ATOM 42 C GLY A 4 -9.397 -10.584 -19.592 1.00 0.00 C ATOM 43 O GLY A 4 -8.239 -10.252 -19.841 1.00 0.00 O ATOM 0 H GLY A 4 -9.627 -12.761 -17.659 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.973 -12.664 -19.861 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.585 -12.189 -20.359 1.00 0.00 H new ATOM 47 N THR A 5 -10.335 -9.740 -19.278 1.00 0.00 N ATOM 48 CA THR A 5 -10.095 -8.357 -19.101 1.00 0.00 C ATOM 49 C THR A 5 -9.883 -8.123 -17.611 1.00 0.00 C ATOM 50 O THR A 5 -10.815 -8.257 -16.808 1.00 0.00 O ATOM 51 CB THR A 5 -11.307 -7.535 -19.603 1.00 0.00 C ATOM 52 OG1 THR A 5 -11.557 -7.847 -20.993 1.00 0.00 O ATOM 53 CG2 THR A 5 -11.062 -6.037 -19.449 1.00 0.00 C ATOM 0 H THR A 5 -11.308 -10.011 -19.137 1.00 0.00 H new ATOM 0 HA THR A 5 -9.220 -8.042 -19.670 1.00 0.00 H new ATOM 0 HB THR A 5 -12.175 -7.800 -18.999 1.00 0.00 H new ATOM 0 HG1 THR A 5 -12.325 -7.329 -21.312 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.931 -5.487 -19.810 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.895 -5.802 -18.398 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.185 -5.750 -20.029 1.00 0.00 H new ATOM 61 N PHE A 6 -8.668 -7.846 -17.247 1.00 0.00 N ATOM 62 CA PHE A 6 -8.326 -7.603 -15.880 1.00 0.00 C ATOM 63 C PHE A 6 -7.888 -6.161 -15.746 1.00 0.00 C ATOM 64 O PHE A 6 -6.807 -5.778 -16.206 1.00 0.00 O ATOM 65 CB PHE A 6 -7.220 -8.566 -15.412 1.00 0.00 C ATOM 66 CG PHE A 6 -7.579 -10.034 -15.538 1.00 0.00 C ATOM 67 CD1 PHE A 6 -8.436 -10.635 -14.631 1.00 0.00 C ATOM 68 CD2 PHE A 6 -7.045 -10.809 -16.555 1.00 0.00 C ATOM 69 CE1 PHE A 6 -8.755 -11.977 -14.733 1.00 0.00 C ATOM 70 CE2 PHE A 6 -7.361 -12.152 -16.664 1.00 0.00 C ATOM 71 CZ PHE A 6 -8.217 -12.736 -15.750 1.00 0.00 C ATOM 0 H PHE A 6 -7.882 -7.782 -17.894 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.193 -7.781 -15.244 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.317 -8.373 -15.991 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.982 -8.350 -14.370 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.862 -10.047 -13.832 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.374 -10.359 -17.272 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.425 -12.430 -14.017 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.939 -12.743 -17.463 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.464 -13.784 -15.832 1.00 0.00 H new ATOM 81 N THR A 7 -8.715 -5.373 -15.130 1.00 0.00 N ATOM 82 CA THR A 7 -8.487 -3.963 -15.038 1.00 0.00 C ATOM 83 C THR A 7 -7.667 -3.630 -13.796 1.00 0.00 C ATOM 84 O THR A 7 -7.949 -4.116 -12.687 1.00 0.00 O ATOM 85 CB THR A 7 -9.838 -3.171 -15.062 1.00 0.00 C ATOM 86 OG1 THR A 7 -9.613 -1.769 -14.910 1.00 0.00 O ATOM 87 CG2 THR A 7 -10.805 -3.654 -13.982 1.00 0.00 C ATOM 0 H THR A 7 -9.571 -5.691 -14.675 1.00 0.00 H new ATOM 0 HA THR A 7 -7.912 -3.653 -15.911 1.00 0.00 H new ATOM 0 HB THR A 7 -10.293 -3.359 -16.035 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.471 -1.296 -14.930 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.728 -3.077 -14.036 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.027 -4.710 -14.138 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.350 -3.520 -13.000 1.00 0.00 H new ATOM 95 N SER A 8 -6.625 -2.879 -13.994 1.00 0.00 N ATOM 96 CA SER A 8 -5.780 -2.460 -12.927 1.00 0.00 C ATOM 97 C SER A 8 -6.086 -1.010 -12.622 1.00 0.00 C ATOM 98 O SER A 8 -6.512 -0.263 -13.524 1.00 0.00 O ATOM 99 CB SER A 8 -4.307 -2.624 -13.342 1.00 0.00 C ATOM 100 OG SER A 8 -3.403 -2.330 -12.273 1.00 0.00 O ATOM 0 H SER A 8 -6.339 -2.539 -14.912 1.00 0.00 H new ATOM 0 HA SER A 8 -5.956 -3.066 -12.038 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.140 -3.645 -13.684 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.095 -1.967 -14.185 1.00 0.00 H new ATOM 0 HG SER A 8 -3.334 -1.359 -12.161 1.00 0.00 H new ATOM 106 N ASP A 9 -5.910 -0.623 -11.359 1.00 0.00 N ATOM 107 CA ASP A 9 -6.071 0.762 -10.899 1.00 0.00 C ATOM 108 C ASP A 9 -7.513 1.214 -10.991 1.00 0.00 C ATOM 109 O ASP A 9 -7.803 2.406 -10.985 1.00 0.00 O ATOM 110 CB ASP A 9 -5.147 1.717 -11.674 1.00 0.00 C ATOM 111 CG ASP A 9 -3.681 1.476 -11.409 1.00 0.00 C ATOM 112 OD1 ASP A 9 -3.135 0.440 -11.865 1.00 0.00 O ATOM 113 OD2 ASP A 9 -3.025 2.334 -10.768 1.00 0.00 O ATOM 0 H ASP A 9 -5.648 -1.269 -10.614 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.781 0.791 -9.849 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.338 1.610 -12.742 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.393 2.745 -11.408 1.00 0.00 H new ATOM 118 N LEU A 10 -8.413 0.256 -11.004 1.00 0.00 N ATOM 119 CA LEU A 10 -9.833 0.533 -11.066 1.00 0.00 C ATOM 120 C LEU A 10 -10.267 0.930 -9.664 1.00 0.00 C ATOM 121 O LEU A 10 -10.990 1.910 -9.470 1.00 0.00 O ATOM 122 CB LEU A 10 -10.584 -0.735 -11.576 1.00 0.00 C ATOM 123 CG LEU A 10 -12.090 -0.625 -11.970 1.00 0.00 C ATOM 124 CD1 LEU A 10 -13.006 -0.377 -10.778 1.00 0.00 C ATOM 125 CD2 LEU A 10 -12.293 0.442 -13.037 1.00 0.00 C ATOM 0 H LEU A 10 -8.182 -0.737 -10.972 1.00 0.00 H new ATOM 0 HA LEU A 10 -10.065 1.341 -11.760 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -10.044 -1.107 -12.447 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -10.503 -1.497 -10.801 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.372 -1.595 -12.379 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.039 -0.311 -11.120 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -12.911 -1.199 -10.069 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.725 0.557 -10.291 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.350 0.501 -13.296 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -11.959 1.407 -12.655 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.716 0.183 -13.925 1.00 0.00 H new ATOM 137 N SER A 11 -9.774 0.195 -8.695 1.00 0.00 N ATOM 138 CA SER A 11 -10.012 0.501 -7.313 1.00 0.00 C ATOM 139 C SER A 11 -8.911 1.435 -6.817 1.00 0.00 C ATOM 140 O SER A 11 -9.026 2.077 -5.765 1.00 0.00 O ATOM 141 CB SER A 11 -10.011 -0.802 -6.530 1.00 0.00 C ATOM 142 OG SER A 11 -8.848 -1.575 -6.853 1.00 0.00 O ATOM 0 H SER A 11 -9.197 -0.632 -8.848 1.00 0.00 H new ATOM 0 HA SER A 11 -10.973 0.998 -7.180 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.031 -0.592 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.911 -1.373 -6.759 1.00 0.00 H new ATOM 0 HG SER A 11 -8.858 -2.411 -6.341 1.00 0.00 H new ATOM 148 N LYS A 12 -7.828 1.489 -7.624 1.00 0.00 N ATOM 149 CA LYS A 12 -6.644 2.295 -7.390 1.00 0.00 C ATOM 150 C LYS A 12 -6.021 1.952 -6.023 1.00 0.00 C ATOM 151 O LYS A 12 -5.375 2.770 -5.352 1.00 0.00 O ATOM 152 CB LYS A 12 -7.023 3.726 -7.460 1.00 0.00 C ATOM 153 CG LYS A 12 -5.859 4.630 -7.628 1.00 0.00 C ATOM 154 CD LYS A 12 -6.254 6.007 -7.325 1.00 0.00 C ATOM 155 CE LYS A 12 -6.523 6.202 -5.833 1.00 0.00 C ATOM 156 NZ LYS A 12 -5.393 5.752 -4.982 1.00 0.00 N ATOM 0 H LYS A 12 -7.768 0.946 -8.485 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.894 2.084 -8.153 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.712 3.873 -8.292 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.559 3.999 -6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.048 4.321 -6.968 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.481 4.566 -8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.467 6.690 -7.645 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.149 6.262 -7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.721 7.256 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.422 5.652 -5.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.519 6.116 -4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.368 4.713 -4.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.499 6.111 -5.373 1.00 0.00 H new ATOM 170 N GLN A 13 -6.207 0.738 -5.673 1.00 0.00 N ATOM 171 CA GLN A 13 -5.762 0.158 -4.451 1.00 0.00 C ATOM 172 C GLN A 13 -4.362 -0.442 -4.638 1.00 0.00 C ATOM 173 O GLN A 13 -3.655 -0.721 -3.675 1.00 0.00 O ATOM 174 CB GLN A 13 -6.771 -0.918 -4.071 1.00 0.00 C ATOM 175 CG GLN A 13 -6.457 -1.649 -2.810 1.00 0.00 C ATOM 176 CD GLN A 13 -7.470 -2.721 -2.489 1.00 0.00 C ATOM 177 OE1 GLN A 13 -8.090 -3.309 -3.382 1.00 0.00 O ATOM 178 NE2 GLN A 13 -7.634 -3.000 -1.234 1.00 0.00 N ATOM 0 H GLN A 13 -6.705 0.074 -6.265 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.694 0.905 -3.660 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -7.754 -0.457 -3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -6.837 -1.639 -4.886 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.469 -2.102 -2.894 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.412 -0.938 -1.985 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -7.104 -2.493 -0.525 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -8.293 -3.727 -0.955 1.00 0.00 H new ATOM 187 N MET A 14 -3.979 -0.619 -5.893 1.00 0.00 N ATOM 188 CA MET A 14 -2.671 -1.182 -6.260 1.00 0.00 C ATOM 189 C MET A 14 -1.518 -0.268 -5.805 1.00 0.00 C ATOM 190 O MET A 14 -0.393 -0.720 -5.587 1.00 0.00 O ATOM 191 CB MET A 14 -2.617 -1.391 -7.772 1.00 0.00 C ATOM 192 CG MET A 14 -1.373 -2.104 -8.280 1.00 0.00 C ATOM 193 SD MET A 14 -1.201 -3.772 -7.613 1.00 0.00 S ATOM 194 CE MET A 14 0.255 -4.305 -8.501 1.00 0.00 C ATOM 0 H MET A 14 -4.562 -0.378 -6.695 1.00 0.00 H new ATOM 0 HA MET A 14 -2.551 -2.139 -5.753 1.00 0.00 H new ATOM 0 HB2 MET A 14 -3.494 -1.962 -8.076 1.00 0.00 H new ATOM 0 HB3 MET A 14 -2.685 -0.419 -8.260 1.00 0.00 H new ATOM 0 HG2 MET A 14 -1.408 -2.155 -9.368 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.492 -1.520 -8.016 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.507 -5.324 -8.209 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.060 -4.273 -9.573 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.088 -3.643 -8.264 1.00 0.00 H new ATOM 204 N GLU A 15 -1.820 1.000 -5.660 1.00 0.00 N ATOM 205 CA GLU A 15 -0.860 1.987 -5.223 1.00 0.00 C ATOM 206 C GLU A 15 -1.054 2.271 -3.751 1.00 0.00 C ATOM 207 O GLU A 15 -2.122 1.974 -3.171 1.00 0.00 O ATOM 208 CB GLU A 15 -1.027 3.278 -6.023 1.00 0.00 C ATOM 209 CG GLU A 15 -2.449 3.814 -6.011 1.00 0.00 C ATOM 210 CD GLU A 15 -2.608 5.121 -6.729 1.00 0.00 C ATOM 211 OE1 GLU A 15 -2.431 5.163 -7.959 1.00 0.00 O ATOM 212 OE2 GLU A 15 -2.942 6.128 -6.076 1.00 0.00 O ATOM 0 H GLU A 15 -2.748 1.380 -5.844 1.00 0.00 H new ATOM 0 HA GLU A 15 0.145 1.598 -5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.357 4.037 -5.619 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.722 3.100 -7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.109 3.077 -6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.773 3.936 -4.977 1.00 0.00 H new ATOM 219 N GLU A 16 -0.050 2.811 -3.142 1.00 0.00 N ATOM 220 CA GLU A 16 -0.128 3.187 -1.771 1.00 0.00 C ATOM 221 C GLU A 16 -0.403 4.670 -1.729 1.00 0.00 C ATOM 222 O GLU A 16 0.239 5.463 -2.444 1.00 0.00 O ATOM 223 CB GLU A 16 1.167 2.850 -1.062 1.00 0.00 C ATOM 224 CG GLU A 16 1.082 2.899 0.446 1.00 0.00 C ATOM 225 CD GLU A 16 2.363 2.472 1.093 1.00 0.00 C ATOM 226 OE1 GLU A 16 2.833 1.342 0.823 1.00 0.00 O ATOM 227 OE2 GLU A 16 2.942 3.258 1.872 1.00 0.00 O ATOM 0 H GLU A 16 0.849 3.004 -3.583 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.924 2.644 -1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.484 1.852 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.940 3.543 -1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.836 3.913 0.763 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.272 2.254 0.785 1.00 0.00 H new ATOM 234 N GLU A 17 -1.316 5.063 -0.915 1.00 0.00 N ATOM 235 CA GLU A 17 -1.733 6.370 -0.874 1.00 0.00 C ATOM 236 C GLU A 17 -0.930 7.080 0.169 1.00 0.00 C ATOM 237 O GLU A 17 -0.215 6.461 0.969 1.00 0.00 O ATOM 238 CB GLU A 17 -3.245 6.440 -0.649 1.00 0.00 C ATOM 239 CG GLU A 17 -4.016 5.643 -1.709 1.00 0.00 C ATOM 240 CD GLU A 17 -5.512 5.674 -1.549 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.026 5.156 -0.546 1.00 0.00 O ATOM 242 OE2 GLU A 17 -6.209 6.150 -2.465 1.00 0.00 O ATOM 0 H GLU A 17 -1.790 4.449 -0.252 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.561 6.874 -1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.483 6.053 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.568 7.481 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.761 6.032 -2.695 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.682 4.606 -1.680 1.00 0.00 H new ATOM 249 N ALA A 18 -0.985 8.351 0.077 1.00 0.00 N ATOM 250 CA ALA A 18 -0.180 9.311 0.861 1.00 0.00 C ATOM 251 C ALA A 18 1.315 9.221 0.492 1.00 0.00 C ATOM 252 O ALA A 18 2.166 9.867 1.092 1.00 0.00 O ATOM 253 CB ALA A 18 -0.421 9.162 2.359 1.00 0.00 C ATOM 0 H ALA A 18 -1.618 8.815 -0.574 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.512 10.315 0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.189 9.886 2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.474 9.340 2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.151 8.154 2.672 1.00 0.00 H new ATOM 259 N VAL A 19 1.589 8.423 -0.535 1.00 0.00 N ATOM 260 CA VAL A 19 2.901 8.277 -1.147 1.00 0.00 C ATOM 261 C VAL A 19 2.849 9.003 -2.478 1.00 0.00 C ATOM 262 O VAL A 19 3.714 9.796 -2.817 1.00 0.00 O ATOM 263 CB VAL A 19 3.223 6.775 -1.406 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.552 6.597 -2.126 1.00 0.00 C ATOM 265 CG2 VAL A 19 3.227 5.998 -0.106 1.00 0.00 C ATOM 0 H VAL A 19 0.878 7.841 -0.978 1.00 0.00 H new ATOM 0 HA VAL A 19 3.670 8.683 -0.490 1.00 0.00 H new ATOM 0 HB VAL A 19 2.438 6.383 -2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.739 5.535 -2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.516 7.109 -3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.354 7.019 -1.520 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.454 4.951 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.983 6.411 0.562 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.247 6.072 0.365 1.00 0.00 H new ATOM 275 N ARG A 20 1.749 8.772 -3.173 1.00 0.00 N ATOM 276 CA ARG A 20 1.454 9.361 -4.483 1.00 0.00 C ATOM 277 C ARG A 20 1.387 10.890 -4.389 1.00 0.00 C ATOM 278 O ARG A 20 1.647 11.588 -5.342 1.00 0.00 O ATOM 279 CB ARG A 20 0.097 8.820 -4.955 1.00 0.00 C ATOM 280 CG ARG A 20 0.013 7.297 -5.000 1.00 0.00 C ATOM 281 CD ARG A 20 0.929 6.685 -6.050 1.00 0.00 C ATOM 282 NE ARG A 20 0.424 6.912 -7.403 1.00 0.00 N ATOM 283 CZ ARG A 20 0.953 6.396 -8.515 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.069 5.687 -8.462 1.00 0.00 N ATOM 285 NH2 ARG A 20 0.352 6.583 -9.670 1.00 0.00 N ATOM 0 H ARG A 20 1.011 8.153 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 20 2.244 9.097 -5.187 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.682 9.196 -4.292 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.113 9.214 -5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.271 6.895 -4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.016 7.001 -5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.927 7.113 -5.957 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.024 5.614 -5.871 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.395 7.511 -7.505 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.532 5.531 -7.567 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.466 5.296 -9.316 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.514 7.120 -9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.752 6.191 -10.522 1.00 0.00 H new ATOM 299 N CYS A 21 1.029 11.367 -3.215 1.00 0.00 N ATOM 300 CA CYS A 21 0.873 12.782 -2.915 1.00 0.00 C ATOM 301 C CYS A 21 2.056 13.283 -2.076 1.00 0.00 C ATOM 302 O CYS A 21 2.199 14.465 -1.850 1.00 0.00 O ATOM 303 CB CYS A 21 -0.485 12.991 -2.178 1.00 0.00 C ATOM 304 SG CYS A 21 -0.759 14.617 -1.352 1.00 0.00 S ATOM 0 H CYS A 21 0.832 10.765 -2.416 1.00 0.00 H new ATOM 0 HA CYS A 21 0.865 13.363 -3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.287 12.840 -2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.584 12.209 -1.425 1.00 0.00 H new ATOM 309 N PHE A 22 2.944 12.370 -1.689 1.00 0.00 N ATOM 310 CA PHE A 22 4.017 12.687 -0.743 1.00 0.00 C ATOM 311 C PHE A 22 5.015 13.668 -1.332 1.00 0.00 C ATOM 312 O PHE A 22 5.110 14.804 -0.887 1.00 0.00 O ATOM 313 CB PHE A 22 4.733 11.413 -0.306 1.00 0.00 C ATOM 314 CG PHE A 22 5.716 11.604 0.803 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.293 11.524 2.103 1.00 0.00 C ATOM 316 CD2 PHE A 22 7.055 11.866 0.548 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.171 11.701 3.143 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.946 12.046 1.582 1.00 0.00 C ATOM 319 CZ PHE A 22 7.501 11.964 2.885 1.00 0.00 C ATOM 0 H PHE A 22 2.944 11.403 -2.015 1.00 0.00 H new ATOM 0 HA PHE A 22 3.558 13.159 0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.988 10.682 0.008 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.252 10.990 -1.166 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.254 11.319 2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.402 11.929 -0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.821 11.635 4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.986 12.250 1.374 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.193 12.105 3.702 1.00 0.00 H new ATOM 329 N ILE A 23 5.720 13.238 -2.371 1.00 0.00 N ATOM 330 CA ILE A 23 6.761 14.068 -2.998 1.00 0.00 C ATOM 331 C ILE A 23 6.104 15.273 -3.639 1.00 0.00 C ATOM 332 O ILE A 23 6.659 16.367 -3.701 1.00 0.00 O ATOM 333 CB ILE A 23 7.609 13.293 -4.076 1.00 0.00 C ATOM 334 CG1 ILE A 23 8.315 12.059 -3.483 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.655 14.207 -4.709 1.00 0.00 C ATOM 336 CD1 ILE A 23 7.439 10.843 -3.262 1.00 0.00 C ATOM 0 H ILE A 23 5.596 12.322 -2.802 1.00 0.00 H new ATOM 0 HA ILE A 23 7.455 14.368 -2.213 1.00 0.00 H new ATOM 0 HB ILE A 23 6.905 12.956 -4.837 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.134 11.778 -4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.760 12.342 -2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.227 13.648 -5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.158 15.048 -5.193 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.328 14.579 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.038 10.035 -2.842 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.634 11.095 -2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.014 10.523 -4.213 1.00 0.00 H new ATOM 348 N GLU A 24 4.888 15.064 -4.035 1.00 0.00 N ATOM 349 CA GLU A 24 4.071 16.072 -4.661 1.00 0.00 C ATOM 350 C GLU A 24 3.758 17.167 -3.667 1.00 0.00 C ATOM 351 O GLU A 24 3.655 18.333 -4.023 1.00 0.00 O ATOM 352 CB GLU A 24 2.789 15.442 -5.154 1.00 0.00 C ATOM 353 CG GLU A 24 3.028 14.208 -5.968 1.00 0.00 C ATOM 354 CD GLU A 24 3.924 14.465 -7.157 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.439 14.982 -8.174 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.129 14.177 -7.086 1.00 0.00 O ATOM 0 H GLU A 24 4.417 14.165 -3.932 1.00 0.00 H new ATOM 0 HA GLU A 24 4.609 16.504 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.159 15.193 -4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.240 16.167 -5.754 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.478 13.442 -5.337 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.073 13.815 -6.315 1.00 0.00 H new ATOM 363 N CYS A 25 3.633 16.784 -2.430 1.00 0.00 N ATOM 364 CA CYS A 25 3.379 17.724 -1.364 1.00 0.00 C ATOM 365 C CYS A 25 4.646 18.529 -1.069 1.00 0.00 C ATOM 366 O CYS A 25 4.577 19.708 -0.677 1.00 0.00 O ATOM 367 CB CYS A 25 2.875 17.017 -0.111 1.00 0.00 C ATOM 368 SG CYS A 25 2.157 18.148 1.115 1.00 0.00 S ATOM 0 H CYS A 25 3.703 15.813 -2.126 1.00 0.00 H new ATOM 0 HA CYS A 25 2.595 18.409 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.126 16.278 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.701 16.473 0.347 1.00 0.00 H new ATOM 373 N LEU A 26 5.812 17.905 -1.271 1.00 0.00 N ATOM 374 CA LEU A 26 7.076 18.644 -1.170 1.00 0.00 C ATOM 375 C LEU A 26 7.188 19.638 -2.314 1.00 0.00 C ATOM 376 O LEU A 26 7.768 20.710 -2.166 1.00 0.00 O ATOM 377 CB LEU A 26 8.327 17.734 -1.149 1.00 0.00 C ATOM 378 CG LEU A 26 8.689 17.022 0.168 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.842 18.014 1.304 1.00 0.00 C ATOM 380 CD2 LEU A 26 7.702 15.934 0.524 1.00 0.00 C ATOM 0 H LEU A 26 5.908 16.916 -1.500 1.00 0.00 H new ATOM 0 HA LEU A 26 7.051 19.163 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.195 16.970 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.183 18.339 -1.446 1.00 0.00 H new ATOM 0 HG LEU A 26 9.652 16.537 0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.097 17.481 2.220 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.634 18.723 1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.905 18.552 1.446 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.002 15.463 1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.708 16.367 0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.683 15.186 -0.269 1.00 0.00 H new ATOM 392 N LYS A 27 6.626 19.272 -3.455 1.00 0.00 N ATOM 393 CA LYS A 27 6.606 20.146 -4.620 1.00 0.00 C ATOM 394 C LYS A 27 5.652 21.313 -4.379 1.00 0.00 C ATOM 395 O LYS A 27 6.019 22.477 -4.518 1.00 0.00 O ATOM 396 CB LYS A 27 6.163 19.378 -5.878 1.00 0.00 C ATOM 397 CG LYS A 27 7.088 18.249 -6.308 1.00 0.00 C ATOM 398 CD LYS A 27 6.481 17.465 -7.466 1.00 0.00 C ATOM 399 CE LYS A 27 7.379 16.326 -7.921 1.00 0.00 C ATOM 400 NZ LYS A 27 6.687 15.429 -8.876 1.00 0.00 N ATOM 0 H LYS A 27 6.174 18.369 -3.601 1.00 0.00 H new ATOM 0 HA LYS A 27 7.617 20.522 -4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.170 18.965 -5.701 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.072 20.085 -6.702 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.054 18.657 -6.606 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.270 17.581 -5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.514 17.064 -7.164 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.299 18.139 -8.303 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.275 16.734 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.706 15.752 -7.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.391 14.924 -9.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.110 14.741 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.073 15.992 -9.498 1.00 0.00 H new ATOM 414 N GLY A 28 4.447 20.991 -3.999 1.00 0.00 N ATOM 415 CA GLY A 28 3.437 21.987 -3.795 1.00 0.00 C ATOM 416 C GLY A 28 2.468 21.944 -4.916 1.00 0.00 C ATOM 417 O GLY A 28 2.680 22.580 -5.958 1.00 0.00 O ATOM 0 H GLY A 28 4.140 20.034 -3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.924 21.812 -2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.893 22.975 -3.732 1.00 0.00 H new ATOM 421 N ILE A 29 1.427 21.190 -4.729 1.00 0.00 N ATOM 422 CA ILE A 29 0.446 20.987 -5.698 1.00 0.00 C ATOM 423 C ILE A 29 -0.911 21.099 -5.057 1.00 0.00 C ATOM 424 O ILE A 29 -1.214 20.480 -4.036 1.00 0.00 O ATOM 425 CB ILE A 29 0.641 19.663 -6.550 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.801 18.385 -5.704 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.826 19.802 -7.476 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.463 17.866 -5.084 1.00 0.00 C ATOM 0 H ILE A 29 1.251 20.690 -3.858 1.00 0.00 H new ATOM 0 HA ILE A 29 0.542 21.774 -6.446 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.281 19.546 -7.120 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.226 17.603 -6.333 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.522 18.582 -4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.946 18.885 -8.053 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.661 20.639 -8.154 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.727 19.982 -6.889 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.244 16.966 -4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.882 18.625 -4.423 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.183 17.630 -5.868 1.00 0.00 H new ATOM 440 N GLY A 30 -1.615 21.983 -5.558 1.00 0.00 N ATOM 441 CA GLY A 30 -2.963 22.227 -5.143 1.00 0.00 C ATOM 442 C GLY A 30 -3.921 21.221 -5.730 1.00 0.00 C ATOM 443 O GLY A 30 -4.456 21.427 -6.830 1.00 0.00 O ATOM 0 H GLY A 30 -1.293 22.603 -6.301 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.020 22.192 -4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.260 23.231 -5.445 1.00 0.00 H new ATOM 447 N HIS A 31 -4.124 20.145 -4.989 1.00 0.00 N ATOM 448 CA HIS A 31 -5.018 19.046 -5.320 1.00 0.00 C ATOM 449 C HIS A 31 -4.742 18.418 -6.684 1.00 0.00 C ATOM 450 O HIS A 31 -5.416 18.711 -7.676 1.00 0.00 O ATOM 451 CB HIS A 31 -6.480 19.458 -5.197 1.00 0.00 C ATOM 452 CG HIS A 31 -6.903 19.874 -3.822 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.554 19.056 -2.922 1.00 0.00 N ATOM 454 CD2 HIS A 31 -6.767 21.066 -3.209 1.00 0.00 C ATOM 455 CE1 HIS A 31 -7.788 19.770 -1.812 1.00 0.00 C ATOM 456 NE2 HIS A 31 -7.326 21.002 -1.940 1.00 0.00 N ATOM 0 H HIS A 31 -3.648 20.006 -4.098 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.811 18.271 -4.582 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.669 20.282 -5.885 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.106 18.625 -5.518 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.296 21.937 -3.639 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.286 19.390 -0.932 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.371 21.751 -1.249 1.00 0.00 H new ATOM 464 N LYS A 32 -3.717 17.595 -6.743 1.00 0.00 N ATOM 465 CA LYS A 32 -3.421 16.857 -7.963 1.00 0.00 C ATOM 466 C LYS A 32 -4.149 15.513 -7.913 1.00 0.00 C ATOM 467 O LYS A 32 -4.370 14.863 -8.928 1.00 0.00 O ATOM 468 CB LYS A 32 -1.899 16.641 -8.127 1.00 0.00 C ATOM 469 CG LYS A 32 -1.506 15.918 -9.417 1.00 0.00 C ATOM 470 CD LYS A 32 -0.008 15.644 -9.521 1.00 0.00 C ATOM 471 CE LYS A 32 0.811 16.918 -9.578 1.00 0.00 C ATOM 472 NZ LYS A 32 2.245 16.637 -9.808 1.00 0.00 N ATOM 0 H LYS A 32 -3.076 17.417 -5.970 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.764 17.433 -8.823 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.400 17.610 -8.100 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.530 16.069 -7.276 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.046 14.973 -9.475 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.819 16.518 -10.272 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.310 15.049 -8.665 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.188 15.049 -10.413 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.433 17.558 -10.375 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.693 17.468 -8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.729 17.512 -10.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.672 16.274 -8.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.343 15.927 -10.561 1.00 0.00 H new ATOM 486 N TYR A 33 -4.541 15.123 -6.721 1.00 0.00 N ATOM 487 CA TYR A 33 -5.204 13.861 -6.506 1.00 0.00 C ATOM 488 C TYR A 33 -6.370 14.107 -5.576 1.00 0.00 C ATOM 489 O TYR A 33 -6.278 14.979 -4.706 1.00 0.00 O ATOM 490 CB TYR A 33 -4.276 12.845 -5.817 1.00 0.00 C ATOM 491 CG TYR A 33 -2.926 12.645 -6.455 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.876 13.504 -6.174 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.699 11.596 -7.322 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.646 13.327 -6.735 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.464 11.408 -7.895 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.439 12.275 -7.599 1.00 0.00 C ATOM 497 OH TYR A 33 0.800 12.085 -8.155 1.00 0.00 O ATOM 0 H TYR A 33 -4.408 15.674 -5.873 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.512 13.461 -7.472 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.125 13.162 -4.785 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.786 11.882 -5.783 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.035 14.330 -5.497 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.503 10.913 -7.554 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.160 14.007 -6.503 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.300 10.584 -8.574 1.00 0.00 H new ATOM 0 HH TYR A 33 1.446 11.873 -7.449 1.00 0.00 H new ATOM 507 N PRO A 34 -7.460 13.348 -5.727 1.00 0.00 N ATOM 508 CA PRO A 34 -8.652 13.443 -4.848 1.00 0.00 C ATOM 509 C PRO A 34 -8.297 13.194 -3.374 1.00 0.00 C ATOM 510 O PRO A 34 -8.765 13.876 -2.465 1.00 0.00 O ATOM 511 CB PRO A 34 -9.519 12.271 -5.341 1.00 0.00 C ATOM 512 CG PRO A 34 -9.111 12.052 -6.749 1.00 0.00 C ATOM 513 CD PRO A 34 -7.653 12.347 -6.802 1.00 0.00 C ATOM 0 HA PRO A 34 -9.121 14.426 -4.894 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.353 11.378 -4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.580 12.509 -5.271 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.314 11.027 -7.059 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.666 12.705 -7.423 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -7.056 11.452 -6.628 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.359 12.742 -7.775 1.00 0.00 H new ATOM 521 N PHE A 35 -7.422 12.247 -3.191 1.00 0.00 N ATOM 522 CA PHE A 35 -7.018 11.724 -1.899 1.00 0.00 C ATOM 523 C PHE A 35 -5.703 12.344 -1.434 1.00 0.00 C ATOM 524 O PHE A 35 -5.030 11.822 -0.548 1.00 0.00 O ATOM 525 CB PHE A 35 -6.873 10.198 -2.024 1.00 0.00 C ATOM 526 CG PHE A 35 -5.943 9.782 -3.135 1.00 0.00 C ATOM 527 CD1 PHE A 35 -6.379 9.770 -4.446 1.00 0.00 C ATOM 528 CD2 PHE A 35 -4.641 9.439 -2.868 1.00 0.00 C ATOM 529 CE1 PHE A 35 -5.545 9.432 -5.460 1.00 0.00 C ATOM 530 CE2 PHE A 35 -3.784 9.087 -3.877 1.00 0.00 C ATOM 531 CZ PHE A 35 -4.232 9.083 -5.186 1.00 0.00 C ATOM 0 H PHE A 35 -6.944 11.792 -3.968 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.774 11.976 -1.155 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.505 9.795 -1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.855 9.758 -2.197 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.403 10.035 -4.667 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.287 9.447 -1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.903 9.435 -6.479 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.764 8.814 -3.652 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.563 8.810 -5.989 1.00 0.00 H new ATOM 541 N CYS A 36 -5.331 13.432 -2.036 1.00 0.00 N ATOM 542 CA CYS A 36 -4.117 14.111 -1.655 1.00 0.00 C ATOM 543 C CYS A 36 -4.451 15.148 -0.602 1.00 0.00 C ATOM 544 O CYS A 36 -5.239 16.068 -0.839 1.00 0.00 O ATOM 545 CB CYS A 36 -3.430 14.720 -2.887 1.00 0.00 C ATOM 546 SG CYS A 36 -1.923 15.714 -2.603 1.00 0.00 S ATOM 0 H CYS A 36 -5.848 13.875 -2.796 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.406 13.405 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.174 13.907 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.157 15.349 -3.402 1.00 0.00 H new ATOM 551 N HIS A 37 -3.886 14.968 0.567 1.00 0.00 N ATOM 552 CA HIS A 37 -4.152 15.814 1.724 1.00 0.00 C ATOM 553 C HIS A 37 -3.113 16.931 1.850 1.00 0.00 C ATOM 554 O HIS A 37 -2.737 17.326 2.953 1.00 0.00 O ATOM 555 CB HIS A 37 -4.151 14.957 3.007 1.00 0.00 C ATOM 556 CG HIS A 37 -5.297 13.986 3.134 1.00 0.00 C ATOM 557 ND1 HIS A 37 -6.267 14.070 4.112 1.00 0.00 N ATOM 558 CD2 HIS A 37 -5.595 12.878 2.411 1.00 0.00 C ATOM 559 CE1 HIS A 37 -7.102 13.037 3.958 1.00 0.00 C ATOM 560 NE2 HIS A 37 -6.738 12.281 2.938 1.00 0.00 N ATOM 0 H HIS A 37 -3.217 14.221 0.753 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.130 16.275 1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.216 14.398 3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.164 15.623 3.869 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.035 12.516 1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.961 12.846 4.585 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -7.199 11.434 2.605 1.00 0.00 H new ATOM 568 N CYS A 38 -2.675 17.474 0.738 1.00 0.00 N ATOM 569 CA CYS A 38 -1.666 18.516 0.791 1.00 0.00 C ATOM 570 C CYS A 38 -2.295 19.888 0.552 1.00 0.00 C ATOM 571 O CYS A 38 -1.615 20.910 0.578 1.00 0.00 O ATOM 572 CB CYS A 38 -0.551 18.242 -0.223 1.00 0.00 C ATOM 573 SG CYS A 38 0.927 19.294 -0.017 1.00 0.00 S ATOM 0 H CYS A 38 -2.991 17.221 -0.198 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.224 18.515 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.252 17.197 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.947 18.385 -1.228 1.00 0.00 H new ATOM 578 N ARG A 39 -3.607 19.897 0.384 1.00 0.00 N ATOM 579 CA ARG A 39 -4.377 21.116 0.052 1.00 0.00 C ATOM 580 C ARG A 39 -3.866 21.774 -1.219 1.00 0.00 C ATOM 581 O ARG A 39 -3.541 21.073 -2.194 1.00 0.00 O ATOM 582 CB ARG A 39 -4.427 22.139 1.194 1.00 0.00 C ATOM 583 CG ARG A 39 -5.293 21.745 2.395 1.00 0.00 C ATOM 584 CD ARG A 39 -4.673 20.655 3.264 1.00 0.00 C ATOM 585 NE ARG A 39 -3.473 21.124 3.977 1.00 0.00 N ATOM 586 CZ ARG A 39 -2.859 20.465 4.976 1.00 0.00 C ATOM 587 NH1 ARG A 39 -3.277 19.258 5.346 1.00 0.00 N ATOM 588 NH2 ARG A 39 -1.827 21.021 5.600 1.00 0.00 N ATOM 0 H ARG A 39 -4.185 19.061 0.472 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.399 20.774 -0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.410 22.317 1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.797 23.084 0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.473 22.628 3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.264 21.403 2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.410 20.307 3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.411 19.801 2.640 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.076 22.019 3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.069 18.825 4.871 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.806 18.765 6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.501 21.947 5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.360 20.523 6.358 1.00 0.00 H new TER 602 ARG A 39