USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 GLU N :NH3+ 151:sc= 0 (180deg=-0.117) USER MOD Single : A 2 GLN : amide:sc= -0.369 X(o=-0.37,f=-0.086) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0804 USER MOD Single : A 10 SER OG : rot 42:sc= 0.244 USER MOD Single : A 13 SER OG : rot -38:sc= 0.963 USER MOD Single : A 14 SER OG : rot 21:sc= 0.527 USER MOD Single : A 16 SER OG : rot 72:sc= 0.107 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -178:sc= 0 (180deg=-0.00721) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.599 K(o=-0.6,f=-2.2) USER MOD Single : A 34 SER OG : rot -136:sc= 1.75 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.758 -4.327 14.292 1.00 0.00 N ATOM 2 CA GLU A 1 -15.576 -4.635 15.141 1.00 0.00 C ATOM 3 C GLU A 1 -15.095 -6.065 14.920 1.00 0.00 C ATOM 4 O GLU A 1 -14.692 -6.747 15.862 1.00 0.00 O ATOM 5 CB GLU A 1 -15.962 -4.427 16.607 1.00 0.00 C ATOM 6 CG GLU A 1 -15.987 -2.968 17.029 1.00 0.00 C ATOM 7 CD GLU A 1 -16.866 -2.727 18.241 1.00 0.00 C ATOM 8 OE1 GLU A 1 -16.734 -3.479 19.229 1.00 0.00 O ATOM 9 OE2 GLU A 1 -17.687 -1.786 18.200 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.348 -3.612 14.764 1.00 0.00 H new ATOM 0 H2 GLU A 1 -16.439 -3.961 13.372 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.315 -5.193 14.145 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.757 -3.969 14.870 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.946 -4.863 16.780 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.258 -4.967 17.240 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.971 -2.640 17.250 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.345 -2.359 16.198 1.00 0.00 H new ATOM 18 N GLN A 2 -15.142 -6.513 13.669 1.00 0.00 N ATOM 19 CA GLN A 2 -14.710 -7.863 13.324 1.00 0.00 C ATOM 20 C GLN A 2 -13.883 -7.858 12.042 1.00 0.00 C ATOM 21 O GLN A 2 -13.660 -6.809 11.440 1.00 0.00 O ATOM 22 CB GLN A 2 -15.922 -8.782 13.161 1.00 0.00 C ATOM 23 CG GLN A 2 -16.665 -9.045 14.460 1.00 0.00 C ATOM 24 CD GLN A 2 -17.058 -10.500 14.623 1.00 0.00 C ATOM 25 OE1 GLN A 2 -18.210 -10.815 14.922 1.00 0.00 O ATOM 26 NE2 GLN A 2 -16.099 -11.398 14.426 1.00 0.00 N ATOM 0 H GLN A 2 -15.475 -5.961 12.878 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.086 -8.238 14.135 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -16.610 -8.338 12.442 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -15.593 -9.733 12.742 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -16.038 -8.746 15.300 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -17.561 -8.425 14.494 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.157 -11.093 14.179 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -16.304 -12.393 14.521 1.00 0.00 H new ATOM 35 N ALA A 3 -13.431 -9.039 11.631 1.00 0.00 N ATOM 36 CA ALA A 3 -12.629 -9.170 10.422 1.00 0.00 C ATOM 37 C ALA A 3 -12.775 -10.561 9.812 1.00 0.00 C ATOM 38 O ALA A 3 -11.978 -11.457 10.092 1.00 0.00 O ATOM 39 CB ALA A 3 -11.168 -8.873 10.722 1.00 0.00 C ATOM 0 H ALA A 3 -13.607 -9.918 12.118 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.993 -8.444 9.695 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.581 -8.975 9.809 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.074 -7.856 11.102 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.800 -9.575 11.470 1.00 0.00 H new ATOM 45 N PRO A 4 -13.800 -10.762 8.966 1.00 0.00 N ATOM 46 CA PRO A 4 -14.046 -12.053 8.316 1.00 0.00 C ATOM 47 C PRO A 4 -12.813 -12.581 7.592 1.00 0.00 C ATOM 48 O PRO A 4 -12.314 -13.663 7.902 1.00 0.00 O ATOM 49 CB PRO A 4 -15.161 -11.743 7.314 1.00 0.00 C ATOM 50 CG PRO A 4 -15.857 -10.552 7.878 1.00 0.00 C ATOM 51 CD PRO A 4 -14.797 -9.747 8.577 1.00 0.00 C ATOM 0 HA PRO A 4 -14.307 -12.827 9.037 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -14.756 -11.533 6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -15.843 -12.586 7.207 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -16.334 -9.969 7.090 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.642 -10.851 8.573 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -14.366 -8.992 7.919 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -15.197 -9.223 9.445 1.00 0.00 H new ATOM 59 N GLY A 5 -12.325 -11.811 6.625 1.00 0.00 N ATOM 60 CA GLY A 5 -11.152 -12.218 5.873 1.00 0.00 C ATOM 61 C GLY A 5 -11.102 -11.593 4.493 1.00 0.00 C ATOM 62 O GLY A 5 -10.061 -11.093 4.068 1.00 0.00 O ATOM 0 H GLY A 5 -12.721 -10.912 6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.255 -11.941 6.427 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.144 -13.304 5.777 1.00 0.00 H new ATOM 66 N THR A 6 -12.231 -11.621 3.791 1.00 0.00 N ATOM 67 CA THR A 6 -12.314 -11.052 2.450 1.00 0.00 C ATOM 68 C THR A 6 -11.383 -11.786 1.490 1.00 0.00 C ATOM 69 O THR A 6 -10.168 -11.815 1.688 1.00 0.00 O ATOM 70 CB THR A 6 -11.962 -9.564 2.482 1.00 0.00 C ATOM 71 OG1 THR A 6 -12.317 -8.992 3.729 1.00 0.00 O ATOM 72 CG2 THR A 6 -12.647 -8.762 1.397 1.00 0.00 C ATOM 0 H THR A 6 -13.101 -12.032 4.129 1.00 0.00 H new ATOM 0 HA THR A 6 -13.338 -11.168 2.095 1.00 0.00 H new ATOM 0 HB THR A 6 -10.885 -9.519 2.318 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.083 -8.040 3.731 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.353 -7.715 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.354 -9.147 0.420 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.728 -8.845 1.510 1.00 0.00 H new ATOM 80 N ALA A 7 -11.961 -12.379 0.450 1.00 0.00 N ATOM 81 CA ALA A 7 -11.180 -13.117 -0.537 1.00 0.00 C ATOM 82 C ALA A 7 -11.033 -12.330 -1.839 1.00 0.00 C ATOM 83 O ALA A 7 -9.917 -12.100 -2.305 1.00 0.00 O ATOM 84 CB ALA A 7 -11.809 -14.472 -0.809 1.00 0.00 C ATOM 0 H ALA A 7 -12.965 -12.363 0.269 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.183 -13.267 -0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.213 -15.008 -1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.846 -15.048 0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.821 -14.334 -1.191 1.00 0.00 H new ATOM 90 N PRO A 8 -12.156 -11.909 -2.454 1.00 0.00 N ATOM 91 CA PRO A 8 -12.136 -11.156 -3.708 1.00 0.00 C ATOM 92 C PRO A 8 -11.791 -9.683 -3.501 1.00 0.00 C ATOM 93 O PRO A 8 -12.418 -8.801 -4.089 1.00 0.00 O ATOM 94 CB PRO A 8 -13.570 -11.300 -4.250 1.00 0.00 C ATOM 95 CG PRO A 8 -14.288 -12.198 -3.290 1.00 0.00 C ATOM 96 CD PRO A 8 -13.529 -12.132 -1.997 1.00 0.00 C ATOM 0 HA PRO A 8 -11.373 -11.534 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -14.061 -10.329 -4.317 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.567 -11.725 -5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -15.319 -11.873 -3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.324 -13.220 -3.667 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.882 -11.322 -1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.622 -13.054 -1.423 1.00 0.00 H new ATOM 104 N CYS A 9 -10.789 -9.426 -2.670 1.00 0.00 N ATOM 105 CA CYS A 9 -10.356 -8.060 -2.390 1.00 0.00 C ATOM 106 C CYS A 9 -11.517 -7.205 -1.886 1.00 0.00 C ATOM 107 O CYS A 9 -12.675 -7.620 -1.932 1.00 0.00 O ATOM 108 CB CYS A 9 -9.755 -7.430 -3.649 1.00 0.00 C ATOM 109 SG CYS A 9 -8.489 -6.162 -3.317 1.00 0.00 S ATOM 0 H CYS A 9 -10.260 -10.145 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 9 -9.597 -8.101 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -9.314 -8.217 -4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.557 -6.982 -4.236 1.00 0.00 H new ATOM 114 N SER A 10 -11.197 -6.007 -1.405 1.00 0.00 N ATOM 115 CA SER A 10 -12.209 -5.091 -0.894 1.00 0.00 C ATOM 116 C SER A 10 -11.880 -3.652 -1.281 1.00 0.00 C ATOM 117 O SER A 10 -10.988 -3.407 -2.094 1.00 0.00 O ATOM 118 CB SER A 10 -12.317 -5.210 0.627 1.00 0.00 C ATOM 119 OG SER A 10 -13.359 -4.392 1.131 1.00 0.00 O ATOM 0 H SER A 10 -10.243 -5.649 -1.359 1.00 0.00 H new ATOM 0 HA SER A 10 -13.167 -5.361 -1.339 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.501 -6.249 0.901 1.00 0.00 H new ATOM 0 HB3 SER A 10 -11.371 -4.922 1.085 1.00 0.00 H new ATOM 0 HG SER A 10 -14.141 -4.459 0.544 1.00 0.00 H new ATOM 125 N ARG A 11 -12.605 -2.705 -0.697 1.00 0.00 N ATOM 126 CA ARG A 11 -12.387 -1.291 -0.983 1.00 0.00 C ATOM 127 C ARG A 11 -11.075 -0.810 -0.373 1.00 0.00 C ATOM 128 O ARG A 11 -10.622 -1.337 0.643 1.00 0.00 O ATOM 129 CB ARG A 11 -13.550 -0.454 -0.449 1.00 0.00 C ATOM 130 CG ARG A 11 -14.672 -0.259 -1.456 1.00 0.00 C ATOM 131 CD ARG A 11 -15.241 1.150 -1.396 1.00 0.00 C ATOM 132 NE ARG A 11 -16.513 1.197 -0.680 1.00 0.00 N ATOM 133 CZ ARG A 11 -16.618 1.263 0.645 1.00 0.00 C ATOM 134 NH1 ARG A 11 -15.530 1.293 1.406 1.00 0.00 N ATOM 135 NH2 ARG A 11 -17.816 1.299 1.214 1.00 0.00 N ATOM 0 H ARG A 11 -13.348 -2.890 -0.023 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.330 -1.169 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.953 -0.934 0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.174 0.522 -0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.299 -0.459 -2.460 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.465 -0.981 -1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.525 1.810 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.381 1.528 -2.409 1.00 0.00 H new ATOM 0 HE ARG A 11 -17.373 1.178 -1.229 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.606 1.265 0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.619 1.344 2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.656 1.276 0.636 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.897 1.350 2.230 1.00 0.00 H new ATOM 149 N GLY A 12 -10.471 0.195 -0.998 1.00 0.00 N ATOM 150 CA GLY A 12 -9.217 0.731 -0.501 1.00 0.00 C ATOM 151 C GLY A 12 -8.101 -0.295 -0.517 1.00 0.00 C ATOM 152 O GLY A 12 -7.931 -1.023 -1.495 1.00 0.00 O ATOM 0 H GLY A 12 -10.827 0.648 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.926 1.589 -1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.358 1.094 0.517 1.00 0.00 H new ATOM 156 N SER A 13 -7.339 -0.355 0.572 1.00 0.00 N ATOM 157 CA SER A 13 -6.233 -1.300 0.688 1.00 0.00 C ATOM 158 C SER A 13 -5.347 -1.273 -0.557 1.00 0.00 C ATOM 159 O SER A 13 -5.421 -0.343 -1.361 1.00 0.00 O ATOM 160 CB SER A 13 -6.774 -2.711 0.922 1.00 0.00 C ATOM 161 OG SER A 13 -7.084 -3.353 -0.303 1.00 0.00 O ATOM 0 H SER A 13 -7.468 0.242 1.389 1.00 0.00 H new ATOM 0 HA SER A 13 -5.621 -1.004 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.036 -3.300 1.467 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.667 -2.662 1.545 1.00 0.00 H new ATOM 0 HG SER A 13 -7.475 -2.703 -0.923 1.00 0.00 H new ATOM 167 N SER A 14 -4.513 -2.296 -0.711 1.00 0.00 N ATOM 168 CA SER A 14 -3.618 -2.386 -1.855 1.00 0.00 C ATOM 169 C SER A 14 -3.258 -3.838 -2.159 1.00 0.00 C ATOM 170 O SER A 14 -2.898 -4.600 -1.262 1.00 0.00 O ATOM 171 CB SER A 14 -2.347 -1.572 -1.604 1.00 0.00 C ATOM 172 OG SER A 14 -2.586 -0.186 -1.779 1.00 0.00 O ATOM 0 H SER A 14 -4.440 -3.075 -0.056 1.00 0.00 H new ATOM 0 HA SER A 14 -4.138 -1.974 -2.720 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.987 -1.757 -0.592 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.562 -1.898 -2.286 1.00 0.00 H new ATOM 0 HG SER A 14 -3.545 -0.006 -1.691 1.00 0.00 H new ATOM 178 N TRP A 15 -3.356 -4.209 -3.432 1.00 0.00 N ATOM 179 CA TRP A 15 -3.041 -5.568 -3.862 1.00 0.00 C ATOM 180 C TRP A 15 -1.598 -5.925 -3.509 1.00 0.00 C ATOM 181 O TRP A 15 -0.769 -5.046 -3.279 1.00 0.00 O ATOM 182 CB TRP A 15 -3.276 -5.707 -5.372 1.00 0.00 C ATOM 183 CG TRP A 15 -2.608 -6.901 -5.990 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.497 -6.896 -6.784 1.00 0.00 C ATOM 185 CD2 TRP A 15 -3.008 -8.272 -5.870 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.182 -8.178 -7.163 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.095 -9.040 -6.614 1.00 0.00 C ATOM 188 CE3 TRP A 15 -4.050 -8.925 -5.204 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.192 -10.425 -6.711 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.145 -10.300 -5.302 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.221 -11.037 -6.050 1.00 0.00 C ATOM 0 H TRP A 15 -3.651 -3.587 -4.185 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.699 -6.261 -3.338 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.348 -5.768 -5.558 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.917 -4.806 -5.869 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.946 -6.013 -7.072 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.397 -8.445 -7.756 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.768 -8.365 -4.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.480 -10.996 -7.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.946 -10.814 -4.792 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.322 -12.111 -6.107 1.00 0.00 H new ATOM 202 N SER A 16 -1.307 -7.222 -3.469 1.00 0.00 N ATOM 203 CA SER A 16 0.027 -7.698 -3.148 1.00 0.00 C ATOM 204 C SER A 16 0.405 -8.883 -4.030 1.00 0.00 C ATOM 205 O SER A 16 -0.371 -9.826 -4.183 1.00 0.00 O ATOM 206 CB SER A 16 0.112 -8.092 -1.673 1.00 0.00 C ATOM 207 OG SER A 16 -0.924 -7.484 -0.920 1.00 0.00 O ATOM 0 H SER A 16 -1.983 -7.962 -3.656 1.00 0.00 H new ATOM 0 HA SER A 16 0.732 -6.888 -3.337 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.046 -9.176 -1.579 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.080 -7.796 -1.270 1.00 0.00 H new ATOM 0 HG SER A 16 -1.780 -7.909 -1.139 1.00 0.00 H new ATOM 213 N ALA A 17 1.599 -8.826 -4.608 1.00 0.00 N ATOM 214 CA ALA A 17 2.079 -9.895 -5.477 1.00 0.00 C ATOM 215 C ALA A 17 2.973 -10.869 -4.716 1.00 0.00 C ATOM 216 O ALA A 17 3.177 -12.003 -5.149 1.00 0.00 O ATOM 217 CB ALA A 17 2.824 -9.311 -6.668 1.00 0.00 C ATOM 0 H ALA A 17 2.253 -8.052 -4.491 1.00 0.00 H new ATOM 0 HA ALA A 17 1.213 -10.450 -5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.177 -10.119 -7.308 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.154 -8.665 -7.235 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.676 -8.730 -6.315 1.00 0.00 H new ATOM 223 N ASP A 18 3.506 -10.422 -3.582 1.00 0.00 N ATOM 224 CA ASP A 18 4.380 -11.258 -2.764 1.00 0.00 C ATOM 225 C ASP A 18 3.731 -12.610 -2.478 1.00 0.00 C ATOM 226 O ASP A 18 4.417 -13.622 -2.334 1.00 0.00 O ATOM 227 CB ASP A 18 4.710 -10.551 -1.448 1.00 0.00 C ATOM 228 CG ASP A 18 6.106 -10.874 -0.952 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.013 -11.036 -1.795 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.292 -10.967 0.279 1.00 0.00 O ATOM 0 H ASP A 18 3.348 -9.486 -3.209 1.00 0.00 H new ATOM 0 HA ASP A 18 5.302 -11.428 -3.320 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.616 -9.474 -1.584 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.982 -10.841 -0.690 1.00 0.00 H new ATOM 235 N LEU A 19 2.404 -12.618 -2.399 1.00 0.00 N ATOM 236 CA LEU A 19 1.663 -13.847 -2.134 1.00 0.00 C ATOM 237 C LEU A 19 0.265 -13.790 -2.742 1.00 0.00 C ATOM 238 O LEU A 19 -0.640 -14.502 -2.304 1.00 0.00 O ATOM 239 CB LEU A 19 1.564 -14.093 -0.627 1.00 0.00 C ATOM 240 CG LEU A 19 1.357 -12.837 0.226 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.099 -12.962 1.072 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.570 -12.583 1.109 1.00 0.00 C ATOM 0 H LEU A 19 1.821 -11.789 -2.514 1.00 0.00 H new ATOM 0 HA LEU A 19 2.206 -14.671 -2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.738 -14.780 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.475 -14.592 -0.296 1.00 0.00 H new ATOM 0 HG LEU A 19 1.235 -11.987 -0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.029 -12.059 1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.766 -13.092 0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.189 -13.825 1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.404 -11.687 1.707 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.724 -13.436 1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.452 -12.444 0.484 1.00 0.00 H new ATOM 254 N ASP A 20 0.093 -12.942 -3.754 1.00 0.00 N ATOM 255 CA ASP A 20 -1.195 -12.791 -4.428 1.00 0.00 C ATOM 256 C ASP A 20 -2.339 -12.706 -3.421 1.00 0.00 C ATOM 257 O ASP A 20 -3.032 -13.692 -3.167 1.00 0.00 O ATOM 258 CB ASP A 20 -1.428 -13.956 -5.393 1.00 0.00 C ATOM 259 CG ASP A 20 -1.365 -13.524 -6.845 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.277 -13.106 -7.293 1.00 0.00 O ATOM 261 OD2 ASP A 20 -2.404 -13.604 -7.534 1.00 0.00 O ATOM 0 H ASP A 20 0.833 -12.347 -4.127 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.171 -11.859 -4.993 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.680 -14.728 -5.214 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.402 -14.402 -5.191 1.00 0.00 H new ATOM 266 N LYS A 21 -2.531 -11.521 -2.853 1.00 0.00 N ATOM 267 CA LYS A 21 -3.590 -11.304 -1.875 1.00 0.00 C ATOM 268 C LYS A 21 -3.627 -9.846 -1.432 1.00 0.00 C ATOM 269 O LYS A 21 -2.622 -9.298 -0.980 1.00 0.00 O ATOM 270 CB LYS A 21 -3.390 -12.216 -0.663 1.00 0.00 C ATOM 271 CG LYS A 21 -4.325 -13.416 -0.644 1.00 0.00 C ATOM 272 CD LYS A 21 -3.584 -14.698 -0.295 1.00 0.00 C ATOM 273 CE LYS A 21 -4.544 -15.857 -0.076 1.00 0.00 C ATOM 274 NZ LYS A 21 -4.062 -17.108 -0.720 1.00 0.00 N ATOM 0 H LYS A 21 -1.967 -10.695 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.543 -11.546 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.359 -12.569 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.539 -11.635 0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.121 -13.246 0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.800 -13.523 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.889 -14.947 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.990 -14.542 0.605 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.671 -16.025 0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.524 -15.597 -0.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.745 -17.873 -0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.965 -16.956 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.139 -17.371 -0.320 1.00 0.00 H new ATOM 288 N CYS A 22 -4.793 -9.223 -1.566 1.00 0.00 N ATOM 289 CA CYS A 22 -4.961 -7.827 -1.181 1.00 0.00 C ATOM 290 C CYS A 22 -4.652 -7.628 0.297 1.00 0.00 C ATOM 291 O CYS A 22 -4.745 -8.562 1.093 1.00 0.00 O ATOM 292 CB CYS A 22 -6.385 -7.358 -1.486 1.00 0.00 C ATOM 293 SG CYS A 22 -6.754 -7.214 -3.264 1.00 0.00 S ATOM 0 H CYS A 22 -5.635 -9.663 -1.938 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.258 -7.230 -1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -7.091 -8.055 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.547 -6.390 -1.012 1.00 0.00 H new ATOM 298 N MET A 23 -4.287 -6.404 0.659 1.00 0.00 N ATOM 299 CA MET A 23 -3.966 -6.077 2.040 1.00 0.00 C ATOM 300 C MET A 23 -4.033 -4.572 2.269 1.00 0.00 C ATOM 301 O MET A 23 -3.602 -3.785 1.427 1.00 0.00 O ATOM 302 CB MET A 23 -2.574 -6.605 2.402 1.00 0.00 C ATOM 303 CG MET A 23 -2.603 -7.914 3.174 1.00 0.00 C ATOM 304 SD MET A 23 -1.253 -9.018 2.718 1.00 0.00 S ATOM 305 CE MET A 23 -0.470 -9.269 4.309 1.00 0.00 C ATOM 0 H MET A 23 -4.206 -5.620 0.012 1.00 0.00 H new ATOM 0 HA MET A 23 -4.703 -6.556 2.684 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.998 -6.745 1.487 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.052 -5.854 2.995 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.550 -7.703 4.242 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.554 -8.416 2.995 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.407 -9.904 4.187 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.166 -8.307 4.721 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.174 -9.749 4.989 1.00 0.00 H new ATOM 315 N ASP A 24 -4.578 -4.178 3.415 1.00 0.00 N ATOM 316 CA ASP A 24 -4.704 -2.767 3.756 1.00 0.00 C ATOM 317 C ASP A 24 -3.337 -2.094 3.809 1.00 0.00 C ATOM 318 O ASP A 24 -2.306 -2.764 3.886 1.00 0.00 O ATOM 319 CB ASP A 24 -5.417 -2.608 5.100 1.00 0.00 C ATOM 320 CG ASP A 24 -6.845 -3.116 5.062 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.064 -4.233 4.547 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.745 -2.399 5.548 1.00 0.00 O ATOM 0 H ASP A 24 -4.939 -4.817 4.123 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.295 -2.283 2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.863 -3.148 5.868 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.416 -1.556 5.386 1.00 0.00 H new ATOM 327 N CYS A 25 -3.336 -0.766 3.765 1.00 0.00 N ATOM 328 CA CYS A 25 -2.097 0.002 3.808 1.00 0.00 C ATOM 329 C CYS A 25 -1.596 0.151 5.241 1.00 0.00 C ATOM 330 O CYS A 25 -0.393 0.250 5.482 1.00 0.00 O ATOM 331 CB CYS A 25 -2.309 1.383 3.184 1.00 0.00 C ATOM 332 SG CYS A 25 -0.769 2.307 2.881 1.00 0.00 S ATOM 0 H CYS A 25 -4.181 -0.198 3.699 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.344 -0.539 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.841 1.265 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.950 1.972 3.840 1.00 0.00 H new ATOM 337 N ALA A 26 -2.528 0.166 6.189 1.00 0.00 N ATOM 338 CA ALA A 26 -2.181 0.303 7.599 1.00 0.00 C ATOM 339 C ALA A 26 -1.515 -0.963 8.125 1.00 0.00 C ATOM 340 O ALA A 26 -2.191 -1.911 8.525 1.00 0.00 O ATOM 341 CB ALA A 26 -3.420 0.630 8.417 1.00 0.00 C ATOM 0 H ALA A 26 -3.528 0.085 6.006 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.469 1.123 7.696 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.147 0.729 9.467 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.852 1.566 8.064 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.151 -0.171 8.307 1.00 0.00 H new ATOM 347 N SER A 27 -0.187 -0.970 8.125 1.00 0.00 N ATOM 348 CA SER A 27 0.572 -2.117 8.605 1.00 0.00 C ATOM 349 C SER A 27 2.064 -1.805 8.643 1.00 0.00 C ATOM 350 O SER A 27 2.748 -2.112 9.618 1.00 0.00 O ATOM 351 CB SER A 27 0.316 -3.334 7.714 1.00 0.00 C ATOM 352 OG SER A 27 1.127 -4.430 8.101 1.00 0.00 O ATOM 0 H SER A 27 0.386 -0.193 7.797 1.00 0.00 H new ATOM 0 HA SER A 27 0.240 -2.342 9.619 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.735 -3.617 7.773 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.519 -3.077 6.674 1.00 0.00 H new ATOM 0 HG SER A 27 0.943 -5.195 7.517 1.00 0.00 H new ATOM 358 N CYS A 28 2.562 -1.193 7.574 1.00 0.00 N ATOM 359 CA CYS A 28 3.969 -0.840 7.481 1.00 0.00 C ATOM 360 C CYS A 28 4.207 0.598 7.934 1.00 0.00 C ATOM 361 O CYS A 28 4.974 1.335 7.314 1.00 0.00 O ATOM 362 CB CYS A 28 4.472 -1.027 6.048 1.00 0.00 C ATOM 363 SG CYS A 28 3.493 -0.138 4.795 1.00 0.00 S ATOM 0 H CYS A 28 2.008 -0.931 6.759 1.00 0.00 H new ATOM 0 HA CYS A 28 4.525 -1.504 8.143 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.507 -0.691 5.991 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.469 -2.090 5.809 1.00 0.00 H new ATOM 368 N ARG A 29 3.546 0.990 9.018 1.00 0.00 N ATOM 369 CA ARG A 29 3.689 2.340 9.552 1.00 0.00 C ATOM 370 C ARG A 29 5.063 2.536 10.185 1.00 0.00 C ATOM 371 O ARG A 29 5.541 3.664 10.316 1.00 0.00 O ATOM 372 CB ARG A 29 2.595 2.621 10.583 1.00 0.00 C ATOM 373 CG ARG A 29 2.351 4.102 10.823 1.00 0.00 C ATOM 374 CD ARG A 29 1.043 4.341 11.559 1.00 0.00 C ATOM 375 NE ARG A 29 1.081 5.561 12.362 1.00 0.00 N ATOM 376 CZ ARG A 29 0.228 5.827 13.348 1.00 0.00 C ATOM 377 NH1 ARG A 29 -0.731 4.961 13.657 1.00 0.00 N ATOM 378 NH2 ARG A 29 0.333 6.960 14.029 1.00 0.00 N ATOM 0 H ARG A 29 2.907 0.393 9.543 1.00 0.00 H new ATOM 0 HA ARG A 29 3.589 3.042 8.724 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.666 2.158 10.250 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.867 2.148 11.527 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.176 4.518 11.401 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.333 4.628 9.868 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.228 4.407 10.838 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.829 3.489 12.204 1.00 0.00 H new ATOM 0 HE ARG A 29 1.804 6.250 12.154 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.816 4.087 13.138 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.382 5.170 14.414 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.068 7.628 13.797 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.321 7.163 14.785 1.00 0.00 H new ATOM 392 N ALA A 30 5.695 1.435 10.581 1.00 0.00 N ATOM 393 CA ALA A 30 7.013 1.492 11.201 1.00 0.00 C ATOM 394 C ALA A 30 8.115 1.199 10.189 1.00 0.00 C ATOM 395 O ALA A 30 9.071 1.963 10.059 1.00 0.00 O ATOM 396 CB ALA A 30 7.090 0.515 12.365 1.00 0.00 C ATOM 0 H ALA A 30 5.315 0.493 10.483 1.00 0.00 H new ATOM 0 HA ALA A 30 7.165 2.504 11.577 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.079 0.567 12.819 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.335 0.774 13.108 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.910 -0.497 12.003 1.00 0.00 H new ATOM 402 N ARG A 31 7.978 0.086 9.474 1.00 0.00 N ATOM 403 CA ARG A 31 8.967 -0.306 8.476 1.00 0.00 C ATOM 404 C ARG A 31 8.292 -0.856 7.219 1.00 0.00 C ATOM 405 O ARG A 31 7.406 -1.707 7.305 1.00 0.00 O ATOM 406 CB ARG A 31 9.916 -1.356 9.057 1.00 0.00 C ATOM 407 CG ARG A 31 10.818 -0.820 10.156 1.00 0.00 C ATOM 408 CD ARG A 31 10.203 -1.026 11.531 1.00 0.00 C ATOM 409 NE ARG A 31 11.218 -1.105 12.578 1.00 0.00 N ATOM 410 CZ ARG A 31 11.948 -2.191 12.823 1.00 0.00 C ATOM 411 NH1 ARG A 31 11.781 -3.289 12.097 1.00 0.00 N ATOM 412 NH2 ARG A 31 12.850 -2.177 13.795 1.00 0.00 N ATOM 0 H ARG A 31 7.193 -0.559 9.567 1.00 0.00 H new ATOM 0 HA ARG A 31 9.537 0.581 8.200 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.329 -2.185 9.453 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.535 -1.758 8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.786 -1.320 10.110 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.000 0.242 9.993 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.520 -0.205 11.749 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.611 -1.941 11.530 1.00 0.00 H new ATOM 0 HE ARG A 31 11.377 -0.279 13.156 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.090 -3.304 11.347 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.343 -4.118 12.289 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.984 -1.335 14.354 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.410 -3.009 13.983 1.00 0.00 H new ATOM 426 N PRO A 32 8.705 -0.380 6.030 1.00 0.00 N ATOM 427 CA PRO A 32 8.136 -0.832 4.758 1.00 0.00 C ATOM 428 C PRO A 32 8.694 -2.182 4.321 1.00 0.00 C ATOM 429 O PRO A 32 9.874 -2.301 3.992 1.00 0.00 O ATOM 430 CB PRO A 32 8.564 0.263 3.784 1.00 0.00 C ATOM 431 CG PRO A 32 9.855 0.765 4.330 1.00 0.00 C ATOM 432 CD PRO A 32 9.759 0.636 5.830 1.00 0.00 C ATOM 0 HA PRO A 32 7.057 -0.978 4.817 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.686 -0.129 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.820 1.058 3.729 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.693 0.185 3.943 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.023 1.802 4.039 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.707 0.320 6.266 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.494 1.585 6.297 1.00 0.00 H new ATOM 440 N HIS A 33 7.836 -3.197 4.320 1.00 0.00 N ATOM 441 CA HIS A 33 8.242 -4.539 3.922 1.00 0.00 C ATOM 442 C HIS A 33 7.046 -5.344 3.421 1.00 0.00 C ATOM 443 O HIS A 33 6.718 -6.396 3.969 1.00 0.00 O ATOM 444 CB HIS A 33 8.910 -5.264 5.093 1.00 0.00 C ATOM 445 CG HIS A 33 8.134 -5.180 6.372 1.00 0.00 C ATOM 446 ND1 HIS A 33 6.806 -4.809 6.425 1.00 0.00 N ATOM 447 CD2 HIS A 33 8.505 -5.423 7.651 1.00 0.00 C ATOM 448 CE1 HIS A 33 6.397 -4.826 7.681 1.00 0.00 C ATOM 449 NE2 HIS A 33 7.409 -5.196 8.444 1.00 0.00 N ATOM 0 H HIS A 33 6.856 -3.115 4.590 1.00 0.00 H new ATOM 0 HA HIS A 33 8.960 -4.447 3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.047 -6.313 4.829 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.903 -4.843 5.252 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.483 -5.737 7.985 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.404 -4.579 8.025 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.380 -5.297 9.459 1.00 0.00 H new ATOM 458 N SER A 34 6.401 -4.841 2.373 1.00 0.00 N ATOM 459 CA SER A 34 5.246 -5.512 1.796 1.00 0.00 C ATOM 460 C SER A 34 4.936 -4.963 0.407 1.00 0.00 C ATOM 461 O SER A 34 5.064 -3.764 0.158 1.00 0.00 O ATOM 462 CB SER A 34 4.026 -5.356 2.703 1.00 0.00 C ATOM 463 OG SER A 34 3.911 -6.449 3.598 1.00 0.00 O ATOM 0 H SER A 34 6.660 -3.971 1.908 1.00 0.00 H new ATOM 0 HA SER A 34 5.484 -6.572 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.105 -4.427 3.267 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.124 -5.284 2.095 1.00 0.00 H new ATOM 0 HG SER A 34 2.976 -6.741 3.640 1.00 0.00 H new ATOM 469 N ASP A 35 4.531 -5.852 -0.493 1.00 0.00 N ATOM 470 CA ASP A 35 4.204 -5.464 -1.859 1.00 0.00 C ATOM 471 C ASP A 35 3.058 -4.456 -1.883 1.00 0.00 C ATOM 472 O ASP A 35 3.104 -3.469 -2.617 1.00 0.00 O ATOM 473 CB ASP A 35 3.832 -6.696 -2.686 1.00 0.00 C ATOM 474 CG ASP A 35 5.019 -7.270 -3.434 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.925 -7.823 -2.776 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.043 -7.166 -4.678 1.00 0.00 O ATOM 0 H ASP A 35 4.421 -6.848 -0.300 1.00 0.00 H new ATOM 0 HA ASP A 35 5.085 -4.993 -2.295 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.417 -7.460 -2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.051 -6.430 -3.398 1.00 0.00 H new ATOM 481 N PHE A 36 2.030 -4.713 -1.081 1.00 0.00 N ATOM 482 CA PHE A 36 0.874 -3.826 -1.017 1.00 0.00 C ATOM 483 C PHE A 36 1.274 -2.440 -0.525 1.00 0.00 C ATOM 484 O PHE A 36 0.642 -1.442 -0.870 1.00 0.00 O ATOM 485 CB PHE A 36 -0.205 -4.416 -0.106 1.00 0.00 C ATOM 486 CG PHE A 36 0.304 -4.833 1.245 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.480 -3.899 2.253 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.602 -6.161 1.508 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.943 -4.281 3.497 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.066 -6.549 2.750 1.00 0.00 C ATOM 491 CZ PHE A 36 1.237 -5.607 3.746 1.00 0.00 C ATOM 0 H PHE A 36 1.974 -5.526 -0.468 1.00 0.00 H new ATOM 0 HA PHE A 36 0.470 -3.729 -2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.998 -3.680 0.026 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.651 -5.280 -0.599 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.253 -2.860 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.470 -6.901 0.733 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.075 -3.543 4.274 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.295 -7.587 2.942 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.600 -5.907 4.718 1.00 0.00 H new ATOM 501 N CYS A 37 2.330 -2.382 0.280 1.00 0.00 N ATOM 502 CA CYS A 37 2.813 -1.114 0.813 1.00 0.00 C ATOM 503 C CYS A 37 3.571 -0.334 -0.255 1.00 0.00 C ATOM 504 O CYS A 37 3.540 0.897 -0.279 1.00 0.00 O ATOM 505 CB CYS A 37 3.713 -1.355 2.025 1.00 0.00 C ATOM 506 SG CYS A 37 2.806 -1.615 3.584 1.00 0.00 S ATOM 0 H CYS A 37 2.867 -3.197 0.577 1.00 0.00 H new ATOM 0 HA CYS A 37 1.951 -0.525 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.339 -2.226 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.381 -0.502 2.144 1.00 0.00 H new ATOM 511 N LEU A 38 4.247 -1.058 -1.140 1.00 0.00 N ATOM 512 CA LEU A 38 5.008 -0.435 -2.215 1.00 0.00 C ATOM 513 C LEU A 38 4.080 0.300 -3.175 1.00 0.00 C ATOM 514 O LEU A 38 4.456 1.312 -3.767 1.00 0.00 O ATOM 515 CB LEU A 38 5.816 -1.489 -2.974 1.00 0.00 C ATOM 516 CG LEU A 38 6.919 -0.933 -3.879 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.216 -1.699 -3.678 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.489 -0.985 -5.339 1.00 0.00 C ATOM 0 H LEU A 38 4.283 -2.077 -1.134 1.00 0.00 H new ATOM 0 HA LEU A 38 5.694 0.287 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.268 -2.168 -2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.132 -2.081 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 38 7.091 0.108 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.986 -1.288 -4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.534 -1.609 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.059 -2.750 -3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.285 -0.586 -5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.287 -2.018 -5.622 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.587 -0.388 -5.474 1.00 0.00 H new ATOM 530 N GLY A 39 2.862 -0.213 -3.320 1.00 0.00 N ATOM 531 CA GLY A 39 1.894 0.408 -4.203 1.00 0.00 C ATOM 532 C GLY A 39 1.132 1.530 -3.525 1.00 0.00 C ATOM 533 O GLY A 39 0.810 2.538 -4.153 1.00 0.00 O ATOM 0 H GLY A 39 2.529 -1.049 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.406 0.799 -5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.190 -0.346 -4.554 1.00 0.00 H new ATOM 537 N CYS A 40 0.847 1.354 -2.239 1.00 0.00 N ATOM 538 CA CYS A 40 0.121 2.361 -1.474 1.00 0.00 C ATOM 539 C CYS A 40 0.903 3.671 -1.422 1.00 0.00 C ATOM 540 O CYS A 40 0.323 4.747 -1.283 1.00 0.00 O ATOM 541 CB CYS A 40 -0.149 1.857 -0.054 1.00 0.00 C ATOM 542 SG CYS A 40 -1.018 3.055 1.010 1.00 0.00 S ATOM 0 H CYS A 40 1.107 0.525 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.830 2.545 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.740 0.943 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.800 1.594 0.413 1.00 0.00 H new ATOM 547 N ALA A 41 2.224 3.570 -1.537 1.00 0.00 N ATOM 548 CA ALA A 41 3.087 4.744 -1.503 1.00 0.00 C ATOM 549 C ALA A 41 2.720 5.728 -2.611 1.00 0.00 C ATOM 550 O ALA A 41 2.329 6.864 -2.341 1.00 0.00 O ATOM 551 CB ALA A 41 4.545 4.328 -1.625 1.00 0.00 C ATOM 0 H ALA A 41 2.719 2.686 -1.655 1.00 0.00 H new ATOM 0 HA ALA A 41 2.942 5.245 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.180 5.214 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.806 3.670 -0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.696 3.802 -2.568 1.00 0.00 H new ATOM 557 N ALA A 42 2.850 5.284 -3.857 1.00 0.00 N ATOM 558 CA ALA A 42 2.531 6.126 -5.004 1.00 0.00 C ATOM 559 C ALA A 42 1.816 5.327 -6.088 1.00 0.00 C ATOM 560 O ALA A 42 1.503 4.152 -5.903 1.00 0.00 O ATOM 561 CB ALA A 42 3.798 6.758 -5.561 1.00 0.00 C ATOM 0 H ALA A 42 3.174 4.347 -4.098 1.00 0.00 H new ATOM 0 HA ALA A 42 1.860 6.917 -4.669 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.546 7.384 -6.417 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.269 7.369 -4.791 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.488 5.975 -5.875 1.00 0.00 H new ATOM 567 N ALA A 43 1.560 5.974 -7.221 1.00 0.00 N ATOM 568 CA ALA A 43 0.881 5.326 -8.336 1.00 0.00 C ATOM 569 C ALA A 43 1.783 5.266 -9.567 1.00 0.00 C ATOM 570 O ALA A 43 1.823 6.210 -10.358 1.00 0.00 O ATOM 571 CB ALA A 43 -0.411 6.059 -8.664 1.00 0.00 C ATOM 0 H ALA A 43 1.813 6.947 -7.390 1.00 0.00 H new ATOM 0 HA ALA A 43 0.642 4.304 -8.040 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.908 5.565 -9.499 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.067 6.048 -7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.185 7.090 -8.936 1.00 0.00 H new ATOM 577 N PRO A 44 2.528 4.156 -9.747 1.00 0.00 N ATOM 578 CA PRO A 44 3.435 3.980 -10.880 1.00 0.00 C ATOM 579 C PRO A 44 2.856 4.521 -12.190 1.00 0.00 C ATOM 580 O PRO A 44 3.496 5.321 -12.871 1.00 0.00 O ATOM 581 CB PRO A 44 3.638 2.457 -10.962 1.00 0.00 C ATOM 582 CG PRO A 44 2.902 1.863 -9.797 1.00 0.00 C ATOM 583 CD PRO A 44 2.558 2.989 -8.862 1.00 0.00 C ATOM 0 HA PRO A 44 4.363 4.533 -10.737 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.254 2.065 -11.904 1.00 0.00 H new ATOM 0 HB3 PRO A 44 4.698 2.205 -10.920 1.00 0.00 H new ATOM 0 HG2 PRO A 44 1.999 1.353 -10.133 1.00 0.00 H new ATOM 0 HG3 PRO A 44 3.519 1.119 -9.292 1.00 0.00 H new ATOM 0 HD2 PRO A 44 1.597 2.828 -8.373 1.00 0.00 H new ATOM 0 HD3 PRO A 44 3.302 3.100 -8.073 1.00 0.00 H new ATOM 591 N PRO A 45 1.633 4.096 -12.560 1.00 0.00 N ATOM 592 CA PRO A 45 0.980 4.551 -13.791 1.00 0.00 C ATOM 593 C PRO A 45 1.118 6.055 -14.005 1.00 0.00 C ATOM 594 O PRO A 45 0.659 6.854 -13.188 1.00 0.00 O ATOM 595 CB PRO A 45 -0.483 4.179 -13.562 1.00 0.00 C ATOM 596 CG PRO A 45 -0.436 2.985 -12.673 1.00 0.00 C ATOM 597 CD PRO A 45 0.792 3.142 -11.810 1.00 0.00 C ATOM 0 HA PRO A 45 1.422 4.099 -14.679 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.031 4.998 -13.096 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.986 3.953 -14.502 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.335 2.922 -12.060 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.384 2.067 -13.259 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.539 3.524 -10.821 1.00 0.00 H new ATOM 0 HD3 PRO A 45 1.302 2.190 -11.663 1.00 0.00 H new ATOM 605 N ALA A 46 1.755 6.436 -15.108 1.00 0.00 N ATOM 606 CA ALA A 46 1.955 7.845 -15.428 1.00 0.00 C ATOM 607 C ALA A 46 0.647 8.503 -15.862 1.00 0.00 C ATOM 608 O ALA A 46 0.178 9.447 -15.227 1.00 0.00 O ATOM 609 CB ALA A 46 3.012 7.993 -16.513 1.00 0.00 C ATOM 0 H ALA A 46 2.141 5.789 -15.795 1.00 0.00 H new ATOM 0 HA ALA A 46 2.301 8.352 -14.527 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.152 9.049 -16.743 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.954 7.570 -16.164 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.688 7.466 -17.411 1.00 0.00 H new ATOM 615 N PRO A 47 0.040 8.013 -16.959 1.00 0.00 N ATOM 616 CA PRO A 47 -1.218 8.563 -17.476 1.00 0.00 C ATOM 617 C PRO A 47 -2.406 8.245 -16.574 1.00 0.00 C ATOM 618 O PRO A 47 -2.507 7.147 -16.026 1.00 0.00 O ATOM 619 CB PRO A 47 -1.376 7.875 -18.833 1.00 0.00 C ATOM 620 CG PRO A 47 -0.621 6.599 -18.701 1.00 0.00 C ATOM 621 CD PRO A 47 0.531 6.890 -17.779 1.00 0.00 C ATOM 0 HA PRO A 47 -1.192 9.651 -17.536 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.425 7.692 -19.064 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.975 8.491 -19.638 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -1.255 5.811 -18.295 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.266 6.254 -19.672 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.783 6.025 -17.165 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.430 7.160 -18.333 1.00 0.00 H new ATOM 629 N PHE A 48 -3.305 9.214 -16.426 1.00 0.00 N ATOM 630 CA PHE A 48 -4.488 9.040 -15.591 1.00 0.00 C ATOM 631 C PHE A 48 -5.681 8.585 -16.427 1.00 0.00 C ATOM 632 O PHE A 48 -6.542 7.845 -15.949 1.00 0.00 O ATOM 633 CB PHE A 48 -4.825 10.347 -14.871 1.00 0.00 C ATOM 634 CG PHE A 48 -5.815 10.181 -13.753 1.00 0.00 C ATOM 635 CD1 PHE A 48 -5.439 9.581 -12.562 1.00 0.00 C ATOM 636 CD2 PHE A 48 -7.120 10.627 -13.892 1.00 0.00 C ATOM 637 CE1 PHE A 48 -6.347 9.427 -11.530 1.00 0.00 C ATOM 638 CE2 PHE A 48 -8.031 10.476 -12.864 1.00 0.00 C ATOM 639 CZ PHE A 48 -7.644 9.876 -11.682 1.00 0.00 C ATOM 0 H PHE A 48 -3.236 10.128 -16.874 1.00 0.00 H new ATOM 0 HA PHE A 48 -4.271 8.270 -14.851 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -3.907 10.779 -14.471 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -5.223 11.058 -15.595 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -4.425 9.230 -12.438 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.428 11.098 -14.814 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -6.042 8.956 -10.607 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -9.045 10.827 -12.985 1.00 0.00 H new ATOM 0 HZ PHE A 48 -8.355 9.758 -10.877 1.00 0.00 H new ATOM 649 N ARG A 49 -5.726 9.034 -17.677 1.00 0.00 N ATOM 650 CA ARG A 49 -6.813 8.675 -18.581 1.00 0.00 C ATOM 651 C ARG A 49 -6.394 7.562 -19.541 1.00 0.00 C ATOM 652 O ARG A 49 -7.236 6.943 -20.191 1.00 0.00 O ATOM 653 CB ARG A 49 -7.269 9.901 -19.375 1.00 0.00 C ATOM 654 CG ARG A 49 -8.762 9.918 -19.662 1.00 0.00 C ATOM 655 CD ARG A 49 -9.045 9.915 -21.157 1.00 0.00 C ATOM 656 NE ARG A 49 -9.407 8.585 -21.642 1.00 0.00 N ATOM 657 CZ ARG A 49 -9.860 8.342 -22.869 1.00 0.00 C ATOM 658 NH1 ARG A 49 -10.010 9.334 -23.738 1.00 0.00 N ATOM 659 NH2 ARG A 49 -10.166 7.103 -23.230 1.00 0.00 N ATOM 0 H ARG A 49 -5.022 9.647 -18.087 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.642 8.308 -17.975 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.003 10.802 -18.821 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.725 9.935 -20.319 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.232 9.049 -19.200 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -9.210 10.802 -19.208 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.854 10.613 -21.374 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.165 10.270 -21.693 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.306 7.797 -21.002 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.777 10.289 -23.467 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.358 9.141 -24.677 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -10.054 6.336 -22.567 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.513 6.917 -24.171 1.00 0.00 H new ATOM 673 N LEU A 50 -5.089 7.310 -19.629 1.00 0.00 N ATOM 674 CA LEU A 50 -4.567 6.273 -20.512 1.00 0.00 C ATOM 675 C LEU A 50 -4.805 6.636 -21.975 1.00 0.00 C ATOM 676 O LEU A 50 -5.774 6.187 -22.587 1.00 0.00 O ATOM 677 CB LEU A 50 -5.217 4.921 -20.192 1.00 0.00 C ATOM 678 CG LEU A 50 -4.292 3.902 -19.526 1.00 0.00 C ATOM 679 CD1 LEU A 50 -5.065 3.051 -18.530 1.00 0.00 C ATOM 680 CD2 LEU A 50 -3.625 3.025 -20.575 1.00 0.00 C ATOM 0 H LEU A 50 -4.375 7.810 -19.099 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.492 6.196 -20.346 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -6.074 5.092 -19.540 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.601 4.491 -21.117 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.515 4.442 -18.985 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.391 2.331 -18.066 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.496 3.692 -17.761 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.863 2.519 -19.048 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.970 2.305 -20.084 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.388 2.493 -21.143 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.038 3.648 -21.250 1.00 0.00 H new ATOM 692 N LEU A 51 -3.913 7.450 -22.529 1.00 0.00 N ATOM 693 CA LEU A 51 -4.024 7.874 -23.919 1.00 0.00 C ATOM 694 C LEU A 51 -3.050 7.102 -24.803 1.00 0.00 C ATOM 695 O LEU A 51 -2.080 6.521 -24.315 1.00 0.00 O ATOM 696 CB LEU A 51 -3.756 9.376 -24.040 1.00 0.00 C ATOM 697 CG LEU A 51 -4.594 10.260 -23.115 1.00 0.00 C ATOM 698 CD1 LEU A 51 -3.857 11.552 -22.799 1.00 0.00 C ATOM 699 CD2 LEU A 51 -5.947 10.555 -23.743 1.00 0.00 C ATOM 0 H LEU A 51 -3.105 7.829 -22.036 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.039 7.664 -24.256 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.701 9.559 -23.835 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.938 9.680 -25.071 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.759 9.723 -22.181 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.469 12.168 -22.140 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.912 11.321 -22.307 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.661 12.095 -23.724 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.530 11.185 -23.071 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.803 11.072 -24.692 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.479 9.620 -23.917 1.00 0.00 H new ATOM 711 N TRP A 52 -3.315 7.100 -26.105 1.00 0.00 N ATOM 712 CA TRP A 52 -2.461 6.400 -27.057 1.00 0.00 C ATOM 713 C TRP A 52 -1.643 7.388 -27.885 1.00 0.00 C ATOM 714 O TRP A 52 -2.099 7.862 -28.927 1.00 0.00 O ATOM 715 CB TRP A 52 -3.305 5.519 -27.979 1.00 0.00 C ATOM 716 CG TRP A 52 -2.577 4.303 -28.466 1.00 0.00 C ATOM 717 CD1 TRP A 52 -2.450 3.886 -29.760 1.00 0.00 C ATOM 718 CD2 TRP A 52 -1.876 3.345 -27.665 1.00 0.00 C ATOM 719 NE1 TRP A 52 -1.712 2.728 -29.812 1.00 0.00 N ATOM 720 CE2 TRP A 52 -1.349 2.375 -28.539 1.00 0.00 C ATOM 721 CE3 TRP A 52 -1.642 3.213 -26.293 1.00 0.00 C ATOM 722 CZ2 TRP A 52 -0.602 1.291 -28.085 1.00 0.00 C ATOM 723 CZ3 TRP A 52 -0.902 2.136 -25.843 1.00 0.00 C ATOM 724 CH2 TRP A 52 -0.389 1.188 -26.738 1.00 0.00 C ATOM 0 H TRP A 52 -4.114 7.575 -26.525 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.773 5.770 -26.494 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.205 5.207 -27.449 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.629 6.108 -28.837 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.868 4.392 -30.617 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.473 2.215 -30.660 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.033 3.940 -25.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.205 0.558 -28.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.716 2.023 -24.785 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.187 0.358 -26.356 1.00 0.00 H new ATOM 735 N PRO A 53 -0.420 7.716 -27.432 1.00 0.00 N ATOM 736 CA PRO A 53 0.457 8.655 -28.139 1.00 0.00 C ATOM 737 C PRO A 53 0.977 8.083 -29.454 1.00 0.00 C ATOM 738 O PRO A 53 0.377 8.384 -30.508 1.00 0.00 O ATOM 739 CB PRO A 53 1.610 8.874 -27.158 1.00 0.00 C ATOM 740 CG PRO A 53 1.633 7.645 -26.319 1.00 0.00 C ATOM 741 CD PRO A 53 0.203 7.199 -26.199 1.00 0.00 C ATOM 742 OXT PRO A 53 1.981 7.340 -29.419 1.00 0.00 O ATOM 0 HA PRO A 53 -0.065 9.572 -28.414 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.555 9.013 -27.683 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.449 9.765 -26.551 1.00 0.00 H new ATOM 0 HG2 PRO A 53 2.246 6.870 -26.779 1.00 0.00 H new ATOM 0 HG3 PRO A 53 2.061 7.850 -25.338 1.00 0.00 H new ATOM 0 HD2 PRO A 53 0.125 6.114 -26.134 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.272 7.607 -25.307 1.00 0.00 H new TER 750 PRO A 53