USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 304 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 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 157:sc= -0.146 (180deg=-0.719) USER MOD Single : A 5 SER OG : rot 49:sc= 0.476 USER MOD Single : A 7 HIS : no HD1:sc= -0.0434 X(o=-0.043,f=-0.29) USER MOD Single : A -1 GLY N :NH3+ 135:sc= 0.0194 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HE2:sc= -0.389 K(o=-0.39,f=-1.4) USER MOD Single : A 15 CYS SG : rot -143:sc= 0.122 USER MOD Single : A 17 SER OG : rot 9:sc= 1.04 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0323 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -18.613 4.725 1.734 1.00 0.00 N ATOM 2 CA GLY A -1 -19.697 4.829 0.730 1.00 0.00 C ATOM 3 C GLY A -1 -20.321 3.483 0.435 1.00 0.00 C ATOM 4 O GLY A -1 -19.635 2.456 0.460 1.00 0.00 O ATOM 0 H1 GLY A -1 -17.793 5.282 1.419 1.00 0.00 H new ATOM 0 H2 GLY A -1 -18.950 5.091 2.648 1.00 0.00 H new ATOM 0 H3 GLY A -1 -18.334 3.729 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -20.464 5.513 1.093 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -19.299 5.255 -0.191 1.00 0.00 H new ATOM 10 N SER A 0 -21.618 3.480 0.161 1.00 0.00 N ATOM 11 CA SER A 0 -22.337 2.254 -0.136 1.00 0.00 C ATOM 12 C SER A 0 -21.864 1.653 -1.458 1.00 0.00 C ATOM 13 O SER A 0 -21.609 2.378 -2.424 1.00 0.00 O ATOM 14 CB SER A 0 -23.840 2.531 -0.178 1.00 0.00 C ATOM 15 OG SER A 0 -24.280 3.091 1.048 1.00 0.00 O ATOM 0 H SER A 0 -22.195 4.321 0.139 1.00 0.00 H new ATOM 0 HA SER A 0 -22.133 1.530 0.653 1.00 0.00 H new ATOM 0 HB2 SER A 0 -24.066 3.213 -0.997 1.00 0.00 H new ATOM 0 HB3 SER A 0 -24.380 1.605 -0.375 1.00 0.00 H new ATOM 0 HG SER A 0 -25.244 3.263 1.002 1.00 0.00 H new ATOM 21 N MET A 1 -21.728 0.326 -1.470 1.00 0.00 N ATOM 22 CA MET A 1 -21.249 -0.424 -2.637 1.00 0.00 C ATOM 23 C MET A 1 -19.783 -0.118 -2.931 1.00 0.00 C ATOM 24 O MET A 1 -19.244 -0.534 -3.960 1.00 0.00 O ATOM 25 CB MET A 1 -22.103 -0.155 -3.887 1.00 0.00 C ATOM 26 CG MET A 1 -23.494 -0.777 -3.842 1.00 0.00 C ATOM 27 SD MET A 1 -24.647 0.123 -2.783 1.00 0.00 S ATOM 28 CE MET A 1 -24.826 1.652 -3.702 1.00 0.00 C ATOM 0 H MET A 1 -21.948 -0.264 -0.667 1.00 0.00 H new ATOM 0 HA MET A 1 -21.343 -1.481 -2.386 1.00 0.00 H new ATOM 0 HB2 MET A 1 -22.204 0.922 -4.019 1.00 0.00 H new ATOM 0 HB3 MET A 1 -21.576 -0.536 -4.762 1.00 0.00 H new ATOM 0 HG2 MET A 1 -23.898 -0.819 -4.853 1.00 0.00 H new ATOM 0 HG3 MET A 1 -23.413 -1.805 -3.488 1.00 0.00 H new ATOM 0 HE1 MET A 1 -25.768 2.130 -3.433 1.00 0.00 H new ATOM 0 HE2 MET A 1 -23.999 2.320 -3.462 1.00 0.00 H new ATOM 0 HE3 MET A 1 -24.820 1.437 -4.771 1.00 0.00 H new ATOM 38 N ALA A 2 -19.137 0.599 -2.021 1.00 0.00 N ATOM 39 CA ALA A 2 -17.737 0.955 -2.184 1.00 0.00 C ATOM 40 C ALA A 2 -16.903 0.430 -1.023 1.00 0.00 C ATOM 41 O ALA A 2 -15.680 0.316 -1.127 1.00 0.00 O ATOM 42 CB ALA A 2 -17.592 2.464 -2.306 1.00 0.00 C ATOM 0 H ALA A 2 -19.563 0.945 -1.161 1.00 0.00 H new ATOM 0 HA ALA A 2 -17.368 0.491 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.539 2.720 -2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.153 2.815 -3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.979 2.941 -1.406 1.00 0.00 H new ATOM 48 N GLU A 3 -17.568 0.092 0.077 1.00 0.00 N ATOM 49 CA GLU A 3 -16.880 -0.361 1.275 1.00 0.00 C ATOM 50 C GLU A 3 -16.541 -1.848 1.177 1.00 0.00 C ATOM 51 O GLU A 3 -17.116 -2.682 1.878 1.00 0.00 O ATOM 52 CB GLU A 3 -17.737 -0.096 2.514 1.00 0.00 C ATOM 53 CG GLU A 3 -17.006 -0.336 3.821 1.00 0.00 C ATOM 54 CD GLU A 3 -17.916 -0.237 5.023 1.00 0.00 C ATOM 55 OE1 GLU A 3 -18.138 0.886 5.519 1.00 0.00 O ATOM 56 OE2 GLU A 3 -18.419 -1.283 5.483 1.00 0.00 O ATOM 0 H GLU A 3 -18.584 0.124 0.161 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.949 0.199 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.089 0.935 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.620 -0.735 2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.545 -1.324 3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.199 0.390 3.920 1.00 0.00 H new ATOM 63 N ALA A 4 -15.620 -2.174 0.290 1.00 0.00 N ATOM 64 CA ALA A 4 -15.140 -3.540 0.153 1.00 0.00 C ATOM 65 C ALA A 4 -13.634 -3.581 0.352 1.00 0.00 C ATOM 66 O ALA A 4 -12.961 -4.537 -0.038 1.00 0.00 O ATOM 67 CB ALA A 4 -15.519 -4.106 -1.207 1.00 0.00 C ATOM 0 H ALA A 4 -15.186 -1.509 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 4 -15.611 -4.158 0.918 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.151 -5.129 -1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.604 -4.100 -1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.074 -3.495 -1.992 1.00 0.00 H new ATOM 73 N SER A 5 -13.110 -2.534 0.969 1.00 0.00 N ATOM 74 CA SER A 5 -11.685 -2.406 1.171 1.00 0.00 C ATOM 75 C SER A 5 -11.355 -2.044 2.618 1.00 0.00 C ATOM 76 O SER A 5 -11.408 -0.874 2.997 1.00 0.00 O ATOM 77 CB SER A 5 -11.131 -1.343 0.220 1.00 0.00 C ATOM 78 OG SER A 5 -11.833 -0.116 0.359 1.00 0.00 O ATOM 0 H SER A 5 -13.659 -1.758 1.339 1.00 0.00 H new ATOM 0 HA SER A 5 -11.219 -3.368 0.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.072 -1.185 0.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.208 -1.695 -0.809 1.00 0.00 H new ATOM 0 HG SER A 5 -11.898 0.118 1.308 1.00 0.00 H new ATOM 84 N PRO A 6 -11.029 -3.046 3.451 1.00 0.00 N ATOM 85 CA PRO A 6 -10.498 -2.805 4.795 1.00 0.00 C ATOM 86 C PRO A 6 -9.112 -2.177 4.696 1.00 0.00 C ATOM 87 O PRO A 6 -8.677 -1.418 5.561 1.00 0.00 O ATOM 88 CB PRO A 6 -10.423 -4.204 5.422 1.00 0.00 C ATOM 89 CG PRO A 6 -11.247 -5.081 4.540 1.00 0.00 C ATOM 90 CD PRO A 6 -11.167 -4.482 3.167 1.00 0.00 C ATOM 0 HA PRO A 6 -11.110 -2.122 5.385 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.393 -4.556 5.474 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -10.809 -4.198 6.441 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.868 -6.103 4.542 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.279 -5.123 4.887 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.316 -4.868 2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.060 -4.695 2.579 1.00 0.00 H new ATOM 98 N HIS A 7 -8.439 -2.515 3.608 1.00 0.00 N ATOM 99 CA HIS A 7 -7.178 -1.901 3.237 1.00 0.00 C ATOM 100 C HIS A 7 -7.318 -1.341 1.826 1.00 0.00 C ATOM 101 O HIS A 7 -7.827 -2.021 0.935 1.00 0.00 O ATOM 102 CB HIS A 7 -6.021 -2.910 3.312 1.00 0.00 C ATOM 103 CG HIS A 7 -6.286 -4.222 2.627 1.00 0.00 C ATOM 104 ND1 HIS A 7 -6.139 -4.413 1.270 1.00 0.00 N ATOM 105 CD2 HIS A 7 -6.696 -5.412 3.127 1.00 0.00 C ATOM 106 CE1 HIS A 7 -6.449 -5.658 0.967 1.00 0.00 C ATOM 107 NE2 HIS A 7 -6.789 -6.284 2.074 1.00 0.00 N ATOM 0 H HIS A 7 -8.757 -3.230 2.953 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.943 -1.099 3.936 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -5.133 -2.458 2.870 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.792 -3.103 4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.910 -5.633 4.162 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.428 -6.091 -0.022 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.076 -7.261 2.138 1.00 0.00 H new ATOM 116 N PRO A 8 -6.885 -0.093 1.608 1.00 0.00 N ATOM 117 CA PRO A 8 -7.084 0.589 0.334 1.00 0.00 C ATOM 118 C PRO A 8 -6.142 0.087 -0.758 1.00 0.00 C ATOM 119 O PRO A 8 -6.565 -0.604 -1.682 1.00 0.00 O ATOM 120 CB PRO A 8 -6.818 2.059 0.659 1.00 0.00 C ATOM 121 CG PRO A 8 -5.966 2.061 1.885 1.00 0.00 C ATOM 122 CD PRO A 8 -6.164 0.742 2.583 1.00 0.00 C ATOM 0 HA PRO A 8 -8.082 0.411 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.312 2.556 -0.169 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.751 2.596 0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.918 2.201 1.622 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.242 2.886 2.541 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.210 0.293 2.860 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.738 0.863 3.502 1.00 0.00 H new ATOM 130 N GLY A 9 -4.867 0.422 -0.640 1.00 0.00 N ATOM 131 CA GLY A 9 -3.890 -0.035 -1.607 1.00 0.00 C ATOM 132 C GLY A 9 -2.852 1.022 -1.876 1.00 0.00 C ATOM 133 O GLY A 9 -1.691 0.717 -2.139 1.00 0.00 O ATOM 0 H GLY A 9 -4.490 1.003 0.109 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.405 -0.939 -1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.392 -0.300 -2.537 1.00 0.00 H new ATOM 137 N ARG A 10 -3.283 2.270 -1.806 1.00 0.00 N ATOM 138 CA ARG A 10 -2.391 3.405 -1.961 1.00 0.00 C ATOM 139 C ARG A 10 -1.435 3.508 -0.775 1.00 0.00 C ATOM 140 O ARG A 10 -1.824 3.879 0.334 1.00 0.00 O ATOM 141 CB ARG A 10 -3.197 4.695 -2.100 1.00 0.00 C ATOM 142 CG ARG A 10 -4.285 4.841 -1.049 1.00 0.00 C ATOM 143 CD ARG A 10 -4.738 6.281 -0.912 1.00 0.00 C ATOM 144 NE ARG A 10 -6.065 6.506 -1.480 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.966 7.334 -0.950 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.705 7.959 0.197 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.138 7.514 -1.550 1.00 0.00 N ATOM 0 H ARG A 10 -4.257 2.524 -1.641 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.802 3.256 -2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.520 5.547 -2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.652 4.726 -3.090 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.136 4.215 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.915 4.482 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.746 6.557 0.142 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.019 6.934 -1.407 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.317 6.001 -2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.815 7.805 0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.395 8.592 0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.349 7.019 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.827 8.147 -1.144 1.00 0.00 H new ATOM 161 N TYR A 11 -0.190 3.153 -1.013 1.00 0.00 N ATOM 162 CA TYR A 11 0.839 3.249 0.004 1.00 0.00 C ATOM 163 C TYR A 11 1.993 4.087 -0.493 1.00 0.00 C ATOM 164 O TYR A 11 2.112 4.345 -1.684 1.00 0.00 O ATOM 165 CB TYR A 11 1.355 1.870 0.404 1.00 0.00 C ATOM 166 CG TYR A 11 0.535 1.191 1.473 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.776 0.794 1.244 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.091 0.930 2.714 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.506 0.155 2.227 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.375 0.296 3.701 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.926 -0.092 3.456 1.00 0.00 C ATOM 172 OH TYR A 11 -1.647 -0.731 4.437 1.00 0.00 O ATOM 0 H TYR A 11 0.137 2.792 -1.909 1.00 0.00 H new ATOM 0 HA TYR A 11 0.392 3.722 0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.379 1.233 -0.480 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.382 1.966 0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.231 0.988 0.284 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.109 1.231 2.911 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.524 -0.150 2.036 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.828 0.103 4.662 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.093 -0.828 5.239 1.00 0.00 H new ATOM 182 N PHE A 12 2.837 4.507 0.422 1.00 0.00 N ATOM 183 CA PHE A 12 4.010 5.272 0.071 1.00 0.00 C ATOM 184 C PHE A 12 5.241 4.656 0.716 1.00 0.00 C ATOM 185 O PHE A 12 5.396 4.681 1.936 1.00 0.00 O ATOM 186 CB PHE A 12 3.832 6.719 0.512 1.00 0.00 C ATOM 187 CG PHE A 12 4.746 7.671 -0.185 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.371 8.220 -1.395 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.971 8.010 0.357 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.203 9.099 -2.057 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.812 8.890 -0.299 1.00 0.00 C ATOM 192 CZ PHE A 12 6.426 9.434 -1.510 1.00 0.00 C ATOM 0 H PHE A 12 2.731 4.330 1.421 1.00 0.00 H new ATOM 0 HA PHE A 12 4.145 5.255 -1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.800 7.021 0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.001 6.786 1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.417 7.959 -1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.274 7.584 1.302 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.898 9.525 -3.002 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.767 9.151 0.133 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.080 10.120 -2.028 1.00 0.00 H new ATOM 202 N CYS A 13 6.103 4.088 -0.106 1.00 0.00 N ATOM 203 CA CYS A 13 7.294 3.418 0.384 1.00 0.00 C ATOM 204 C CYS A 13 8.354 4.432 0.789 1.00 0.00 C ATOM 205 O CYS A 13 8.665 5.351 0.037 1.00 0.00 O ATOM 206 CB CYS A 13 7.840 2.474 -0.689 1.00 0.00 C ATOM 207 SG CYS A 13 9.482 1.813 -0.323 1.00 0.00 S ATOM 0 H CYS A 13 6.000 4.077 -1.121 1.00 0.00 H new ATOM 0 HA CYS A 13 7.028 2.835 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.145 1.643 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.877 3.005 -1.640 1.00 0.00 H new ATOM 212 N HIS A 14 8.903 4.250 1.985 1.00 0.00 N ATOM 213 CA HIS A 14 9.933 5.141 2.510 1.00 0.00 C ATOM 214 C HIS A 14 11.254 4.951 1.770 1.00 0.00 C ATOM 215 O HIS A 14 12.037 5.885 1.629 1.00 0.00 O ATOM 216 CB HIS A 14 10.129 4.907 4.012 1.00 0.00 C ATOM 217 CG HIS A 14 9.188 5.698 4.870 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.542 6.208 6.100 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.904 6.075 4.668 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.519 6.863 6.615 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.513 6.799 5.767 1.00 0.00 N ATOM 0 H HIS A 14 8.650 3.488 2.614 1.00 0.00 H new ATOM 0 HA HIS A 14 9.600 6.167 2.354 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.998 3.846 4.226 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.154 5.162 4.280 1.00 0.00 H new ATOM 0 HD1 HIS A 14 10.454 6.096 6.544 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.299 5.848 3.803 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.508 7.367 7.570 1.00 0.00 H new ATOM 230 N CYS A 15 11.480 3.739 1.289 1.00 0.00 N ATOM 231 CA CYS A 15 12.701 3.411 0.564 1.00 0.00 C ATOM 232 C CYS A 15 12.669 3.986 -0.847 1.00 0.00 C ATOM 233 O CYS A 15 13.599 4.663 -1.282 1.00 0.00 O ATOM 234 CB CYS A 15 12.867 1.894 0.493 1.00 0.00 C ATOM 235 SG CYS A 15 14.230 1.339 -0.556 1.00 0.00 S ATOM 0 H CYS A 15 10.830 2.960 1.388 1.00 0.00 H new ATOM 0 HA CYS A 15 13.544 3.850 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.022 1.510 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.939 1.456 0.124 1.00 0.00 H new ATOM 0 HG CYS A 15 13.886 0.248 -1.173 1.00 0.00 H new ATOM 241 N CYS A 16 11.583 3.717 -1.552 1.00 0.00 N ATOM 242 CA CYS A 16 11.460 4.128 -2.943 1.00 0.00 C ATOM 243 C CYS A 16 10.993 5.578 -3.053 1.00 0.00 C ATOM 244 O CYS A 16 11.163 6.221 -4.086 1.00 0.00 O ATOM 245 CB CYS A 16 10.487 3.215 -3.691 1.00 0.00 C ATOM 246 SG CYS A 16 10.980 1.472 -3.758 1.00 0.00 S ATOM 0 H CYS A 16 10.774 3.216 -1.186 1.00 0.00 H new ATOM 0 HA CYS A 16 12.447 4.047 -3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.508 3.283 -3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.373 3.585 -4.710 1.00 0.00 H new ATOM 251 N SER A 17 10.419 6.072 -1.957 1.00 0.00 N ATOM 252 CA SER A 17 9.799 7.400 -1.878 1.00 0.00 C ATOM 253 C SER A 17 8.789 7.610 -3.005 1.00 0.00 C ATOM 254 O SER A 17 8.692 8.694 -3.587 1.00 0.00 O ATOM 255 CB SER A 17 10.846 8.525 -1.845 1.00 0.00 C ATOM 256 OG SER A 17 11.659 8.547 -3.011 1.00 0.00 O ATOM 0 H SER A 17 10.369 5.553 -1.080 1.00 0.00 H new ATOM 0 HA SER A 17 9.256 7.444 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.340 9.485 -1.741 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.480 8.402 -0.967 1.00 0.00 H new ATOM 0 HG SER A 17 11.292 7.929 -3.677 1.00 0.00 H new ATOM 262 N VAL A 18 8.026 6.560 -3.291 1.00 0.00 N ATOM 263 CA VAL A 18 6.996 6.603 -4.320 1.00 0.00 C ATOM 264 C VAL A 18 5.730 5.933 -3.821 1.00 0.00 C ATOM 265 O VAL A 18 5.748 5.207 -2.819 1.00 0.00 O ATOM 266 CB VAL A 18 7.436 5.901 -5.625 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.696 6.529 -6.185 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.638 4.413 -5.398 1.00 0.00 C ATOM 0 H VAL A 18 8.104 5.660 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 18 6.817 7.656 -4.538 1.00 0.00 H new ATOM 0 HB VAL A 18 6.639 6.031 -6.357 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.982 6.015 -7.103 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.513 7.582 -6.401 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.501 6.443 -5.455 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.947 3.941 -6.331 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.408 4.262 -4.642 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.703 3.967 -5.058 1.00 0.00 H new ATOM 278 N GLU A 19 4.642 6.176 -4.529 1.00 0.00 N ATOM 279 CA GLU A 19 3.358 5.597 -4.184 1.00 0.00 C ATOM 280 C GLU A 19 3.259 4.196 -4.784 1.00 0.00 C ATOM 281 O GLU A 19 3.525 3.997 -5.973 1.00 0.00 O ATOM 282 CB GLU A 19 2.223 6.498 -4.683 1.00 0.00 C ATOM 283 CG GLU A 19 0.872 6.188 -4.059 1.00 0.00 C ATOM 284 CD GLU A 19 -0.093 5.548 -5.033 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.034 4.319 -5.222 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.920 6.281 -5.619 1.00 0.00 O ATOM 0 H GLU A 19 4.624 6.776 -5.354 1.00 0.00 H new ATOM 0 HA GLU A 19 3.267 5.518 -3.101 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.479 7.537 -4.475 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.143 6.400 -5.766 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.015 5.523 -3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.435 7.110 -3.675 1.00 0.00 H new ATOM 293 N ILE A 20 2.897 3.232 -3.955 1.00 0.00 N ATOM 294 CA ILE A 20 2.897 1.828 -4.343 1.00 0.00 C ATOM 295 C ILE A 20 1.619 1.136 -3.909 1.00 0.00 C ATOM 296 O ILE A 20 0.837 1.673 -3.123 1.00 0.00 O ATOM 297 CB ILE A 20 4.071 1.062 -3.694 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.014 1.219 -2.175 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.407 1.543 -4.237 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.155 -0.085 -1.428 1.00 0.00 C ATOM 0 H ILE A 20 2.595 3.398 -2.995 1.00 0.00 H new ATOM 0 HA ILE A 20 2.989 1.815 -5.429 1.00 0.00 H new ATOM 0 HB ILE A 20 3.977 0.005 -3.944 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.806 1.897 -1.858 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.067 1.685 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.215 0.986 -3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.441 1.383 -5.315 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.525 2.605 -4.024 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.105 0.103 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.348 -0.759 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.114 -0.542 -1.672 1.00 0.00 H new ATOM 312 N VAL A 21 1.419 -0.053 -4.439 1.00 0.00 N ATOM 313 CA VAL A 21 0.394 -0.957 -3.960 1.00 0.00 C ATOM 314 C VAL A 21 1.073 -2.214 -3.402 1.00 0.00 C ATOM 315 O VAL A 21 1.660 -3.005 -4.145 1.00 0.00 O ATOM 316 CB VAL A 21 -0.614 -1.315 -5.077 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.110 -1.707 -6.354 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.558 -2.418 -4.623 1.00 0.00 C ATOM 0 H VAL A 21 1.965 -0.421 -5.218 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.177 -0.468 -3.171 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.212 -0.429 -5.289 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.620 -1.954 -7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.727 -0.875 -6.692 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.743 -2.573 -6.162 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.257 -2.652 -5.426 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.982 -3.309 -4.372 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.112 -2.085 -3.745 1.00 0.00 H new ATOM 328 N PRO A 22 1.037 -2.387 -2.076 1.00 0.00 N ATOM 329 CA PRO A 22 1.786 -3.441 -1.382 1.00 0.00 C ATOM 330 C PRO A 22 1.371 -4.846 -1.780 1.00 0.00 C ATOM 331 O PRO A 22 0.214 -5.098 -2.133 1.00 0.00 O ATOM 332 CB PRO A 22 1.451 -3.214 0.096 1.00 0.00 C ATOM 333 CG PRO A 22 0.955 -1.819 0.165 1.00 0.00 C ATOM 334 CD PRO A 22 0.260 -1.570 -1.136 1.00 0.00 C ATOM 0 HA PRO A 22 2.847 -3.378 -1.625 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.696 -3.919 0.443 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.330 -3.352 0.726 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.272 -1.688 1.005 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.777 -1.118 0.310 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.786 -1.876 -1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.275 -0.515 -1.408 1.00 0.00 H new ATOM 342 N ARG A 23 2.332 -5.757 -1.721 1.00 0.00 N ATOM 343 CA ARG A 23 2.045 -7.171 -1.865 1.00 0.00 C ATOM 344 C ARG A 23 1.388 -7.639 -0.578 1.00 0.00 C ATOM 345 O ARG A 23 2.063 -7.876 0.417 1.00 0.00 O ATOM 346 CB ARG A 23 3.329 -7.962 -2.132 1.00 0.00 C ATOM 347 CG ARG A 23 4.053 -7.554 -3.405 1.00 0.00 C ATOM 348 CD ARG A 23 5.296 -8.401 -3.634 1.00 0.00 C ATOM 349 NE ARG A 23 6.063 -7.952 -4.797 1.00 0.00 N ATOM 350 CZ ARG A 23 7.263 -8.432 -5.128 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.810 -9.408 -4.417 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.912 -7.941 -6.179 1.00 0.00 N ATOM 0 H ARG A 23 3.317 -5.538 -1.574 1.00 0.00 H new ATOM 0 HA ARG A 23 1.381 -7.336 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.004 -7.835 -1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.085 -9.023 -2.189 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.380 -7.656 -4.256 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.334 -6.503 -3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.928 -8.363 -2.747 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.004 -9.442 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 23 5.656 -7.229 -5.390 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.313 -9.794 -3.614 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.728 -9.773 -4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.493 -7.195 -6.735 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.829 -8.310 -6.430 1.00 0.00 H new ATOM 366 N LEU A 24 0.071 -7.762 -0.619 1.00 0.00 N ATOM 367 CA LEU A 24 -0.749 -7.919 0.578 1.00 0.00 C ATOM 368 C LEU A 24 -0.341 -9.092 1.482 1.00 0.00 C ATOM 369 O LEU A 24 -0.309 -8.924 2.703 1.00 0.00 O ATOM 370 CB LEU A 24 -2.211 -8.024 0.179 1.00 0.00 C ATOM 371 CG LEU A 24 -3.100 -6.909 0.724 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.217 -7.007 2.234 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.553 -5.546 0.321 1.00 0.00 C ATOM 0 H LEU A 24 -0.465 -7.756 -1.487 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.583 -7.029 1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.278 -8.025 -0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.600 -8.982 0.523 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.095 -7.024 0.294 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.855 -6.203 2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.653 -7.969 2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.227 -6.919 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.199 -4.763 0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.547 -5.425 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.521 -5.474 -0.766 1.00 0.00 H new ATOM 385 N PRO A 25 -0.038 -10.291 0.935 1.00 0.00 N ATOM 386 CA PRO A 25 0.378 -11.440 1.752 1.00 0.00 C ATOM 387 C PRO A 25 1.561 -11.135 2.678 1.00 0.00 C ATOM 388 O PRO A 25 1.701 -11.750 3.736 1.00 0.00 O ATOM 389 CB PRO A 25 0.773 -12.484 0.709 1.00 0.00 C ATOM 390 CG PRO A 25 -0.056 -12.151 -0.471 1.00 0.00 C ATOM 391 CD PRO A 25 -0.112 -10.655 -0.497 1.00 0.00 C ATOM 0 HA PRO A 25 -0.417 -11.756 2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.837 -12.431 0.476 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.574 -13.496 1.063 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.385 -12.545 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.054 -12.582 -0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.716 -10.230 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.032 -10.294 -0.958 1.00 0.00 H new ATOM 399 N ASP A 26 2.409 -10.190 2.285 1.00 0.00 N ATOM 400 CA ASP A 26 3.580 -9.842 3.089 1.00 0.00 C ATOM 401 C ASP A 26 3.548 -8.389 3.553 1.00 0.00 C ATOM 402 O ASP A 26 4.320 -7.991 4.421 1.00 0.00 O ATOM 403 CB ASP A 26 4.867 -10.098 2.303 1.00 0.00 C ATOM 404 CG ASP A 26 5.190 -11.571 2.175 1.00 0.00 C ATOM 405 OD1 ASP A 26 4.713 -12.205 1.212 1.00 0.00 O ATOM 406 OD2 ASP A 26 5.928 -12.100 3.029 1.00 0.00 O ATOM 0 H ASP A 26 2.311 -9.654 1.423 1.00 0.00 H new ATOM 0 HA ASP A 26 3.557 -10.479 3.973 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.773 -9.663 1.308 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.696 -9.590 2.796 1.00 0.00 H new ATOM 411 N TYR A 27 2.645 -7.609 2.961 1.00 0.00 N ATOM 412 CA TYR A 27 2.533 -6.173 3.229 1.00 0.00 C ATOM 413 C TYR A 27 3.843 -5.445 2.948 1.00 0.00 C ATOM 414 O TYR A 27 4.229 -4.535 3.681 1.00 0.00 O ATOM 415 CB TYR A 27 2.082 -5.902 4.669 1.00 0.00 C ATOM 416 CG TYR A 27 0.588 -5.716 4.818 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.110 -4.858 3.976 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.123 -6.387 5.804 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.471 -4.677 4.112 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.486 -6.209 5.946 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.154 -5.352 5.098 1.00 0.00 C ATOM 422 OH TYR A 27 -3.512 -5.176 5.231 1.00 0.00 O ATOM 0 H TYR A 27 1.968 -7.954 2.280 1.00 0.00 H new ATOM 0 HA TYR A 27 1.772 -5.786 2.551 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.400 -6.731 5.301 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.588 -5.009 5.036 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.422 -4.324 3.202 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.397 -7.059 6.471 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.998 -4.008 3.448 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.025 -6.739 6.718 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.842 -5.724 5.973 1.00 0.00 H new ATOM 432 N ILE A 28 4.520 -5.837 1.878 1.00 0.00 N ATOM 433 CA ILE A 28 5.779 -5.210 1.515 1.00 0.00 C ATOM 434 C ILE A 28 5.651 -4.387 0.242 1.00 0.00 C ATOM 435 O ILE A 28 4.564 -4.223 -0.309 1.00 0.00 O ATOM 436 CB ILE A 28 6.912 -6.243 1.330 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.443 -7.405 0.449 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.404 -6.746 2.679 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.534 -8.402 0.119 1.00 0.00 C ATOM 0 H ILE A 28 4.219 -6.582 1.250 1.00 0.00 H new ATOM 0 HA ILE A 28 6.034 -4.552 2.346 1.00 0.00 H new ATOM 0 HB ILE A 28 7.746 -5.754 0.828 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.629 -7.925 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.038 -7.004 -0.480 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.202 -7.473 2.527 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.783 -5.908 3.264 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.580 -7.218 3.214 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.125 -9.195 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.339 -7.897 -0.414 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.924 -8.833 1.041 1.00 0.00 H new ATOM 451 N CYS A 29 6.784 -3.898 -0.227 1.00 0.00 N ATOM 452 CA CYS A 29 6.850 -3.060 -1.411 1.00 0.00 C ATOM 453 C CYS A 29 6.982 -3.940 -2.642 1.00 0.00 C ATOM 454 O CYS A 29 7.708 -4.929 -2.619 1.00 0.00 O ATOM 455 CB CYS A 29 8.075 -2.157 -1.285 1.00 0.00 C ATOM 456 SG CYS A 29 8.293 -0.917 -2.580 1.00 0.00 S ATOM 0 H CYS A 29 7.691 -4.072 0.206 1.00 0.00 H new ATOM 0 HA CYS A 29 5.948 -2.456 -1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.024 -1.643 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.964 -2.788 -1.262 1.00 0.00 H new ATOM 461 N PRO A 30 6.299 -3.589 -3.738 1.00 0.00 N ATOM 462 CA PRO A 30 6.373 -4.362 -4.969 1.00 0.00 C ATOM 463 C PRO A 30 7.683 -4.092 -5.693 1.00 0.00 C ATOM 464 O PRO A 30 8.105 -4.858 -6.557 1.00 0.00 O ATOM 465 CB PRO A 30 5.178 -3.856 -5.778 1.00 0.00 C ATOM 466 CG PRO A 30 4.954 -2.460 -5.305 1.00 0.00 C ATOM 467 CD PRO A 30 5.429 -2.403 -3.876 1.00 0.00 C ATOM 0 HA PRO A 30 6.343 -5.439 -4.804 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.386 -3.881 -6.848 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.297 -4.476 -5.610 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.503 -1.750 -5.923 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.899 -2.193 -5.373 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.976 -1.482 -3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.594 -2.438 -3.177 1.00 0.00 H new ATOM 475 N ARG A 31 8.326 -2.994 -5.310 1.00 0.00 N ATOM 476 CA ARG A 31 9.588 -2.602 -5.896 1.00 0.00 C ATOM 477 C ARG A 31 10.763 -3.163 -5.098 1.00 0.00 C ATOM 478 O ARG A 31 11.559 -3.938 -5.623 1.00 0.00 O ATOM 479 CB ARG A 31 9.691 -1.078 -5.956 1.00 0.00 C ATOM 480 CG ARG A 31 8.367 -0.383 -6.190 1.00 0.00 C ATOM 481 CD ARG A 31 8.505 0.755 -7.178 1.00 0.00 C ATOM 482 NE ARG A 31 8.828 0.282 -8.526 1.00 0.00 N ATOM 483 CZ ARG A 31 9.168 1.083 -9.538 1.00 0.00 C ATOM 484 NH1 ARG A 31 9.256 2.394 -9.352 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.425 0.569 -10.734 1.00 0.00 N ATOM 0 H ARG A 31 7.984 -2.359 -4.589 1.00 0.00 H new ATOM 0 HA ARG A 31 9.629 -3.009 -6.906 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.120 -0.716 -5.022 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.381 -0.801 -6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.638 -1.103 -6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.983 -0.001 -5.244 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.575 1.323 -7.207 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.284 1.437 -6.838 1.00 0.00 H new ATOM 0 HE ARG A 31 8.791 -0.722 -8.702 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.064 2.793 -8.433 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.516 3.003 -10.128 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.363 -0.439 -10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.685 1.181 -11.507 1.00 0.00 H new ATOM 499 N CYS A 32 10.857 -2.800 -3.816 1.00 0.00 N ATOM 500 CA CYS A 32 12.058 -3.119 -3.048 1.00 0.00 C ATOM 501 C CYS A 32 11.804 -4.182 -1.977 1.00 0.00 C ATOM 502 O CYS A 32 12.735 -4.653 -1.327 1.00 0.00 O ATOM 503 CB CYS A 32 12.651 -1.851 -2.415 1.00 0.00 C ATOM 504 SG CYS A 32 11.651 -1.122 -1.093 1.00 0.00 S ATOM 0 H CYS A 32 10.134 -2.298 -3.300 1.00 0.00 H new ATOM 0 HA CYS A 32 12.779 -3.537 -3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.637 -2.088 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.794 -1.105 -3.197 1.00 0.00 H new ATOM 509 N GLU A 33 10.527 -4.555 -1.806 1.00 0.00 N ATOM 510 CA GLU A 33 10.128 -5.610 -0.862 1.00 0.00 C ATOM 511 C GLU A 33 10.602 -5.313 0.559 1.00 0.00 C ATOM 512 O GLU A 33 11.019 -6.211 1.282 1.00 0.00 O ATOM 513 CB GLU A 33 10.676 -6.957 -1.328 1.00 0.00 C ATOM 514 CG GLU A 33 10.175 -7.372 -2.699 1.00 0.00 C ATOM 515 CD GLU A 33 10.881 -8.600 -3.226 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.553 -9.717 -2.778 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.761 -8.451 -4.098 1.00 0.00 O ATOM 0 H GLU A 33 9.747 -4.138 -2.314 1.00 0.00 H new ATOM 0 HA GLU A 33 9.039 -5.644 -0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.765 -6.911 -1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.402 -7.723 -0.602 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.104 -7.567 -2.647 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.316 -6.548 -3.398 1.00 0.00 H new ATOM 524 N SER A 34 10.499 -4.056 0.960 1.00 0.00 N ATOM 525 CA SER A 34 11.022 -3.619 2.248 1.00 0.00 C ATOM 526 C SER A 34 9.994 -3.773 3.367 1.00 0.00 C ATOM 527 O SER A 34 10.229 -4.481 4.345 1.00 0.00 O ATOM 528 CB SER A 34 11.482 -2.160 2.142 1.00 0.00 C ATOM 529 OG SER A 34 11.605 -1.552 3.415 1.00 0.00 O ATOM 0 H SER A 34 10.057 -3.318 0.412 1.00 0.00 H new ATOM 0 HA SER A 34 11.869 -4.256 2.503 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.441 -2.118 1.625 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.770 -1.598 1.538 1.00 0.00 H new ATOM 0 HG SER A 34 11.901 -0.624 3.307 1.00 0.00 H new ATOM 535 N GLY A 35 8.847 -3.127 3.209 1.00 0.00 N ATOM 536 CA GLY A 35 7.838 -3.151 4.242 1.00 0.00 C ATOM 537 C GLY A 35 7.607 -1.775 4.827 1.00 0.00 C ATOM 538 O GLY A 35 6.527 -1.482 5.341 1.00 0.00 O ATOM 0 H GLY A 35 8.599 -2.586 2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.904 -3.533 3.830 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.142 -3.837 5.033 1.00 0.00 H new ATOM 542 N PHE A 36 8.630 -0.929 4.748 1.00 0.00 N ATOM 543 CA PHE A 36 8.524 0.454 5.196 1.00 0.00 C ATOM 544 C PHE A 36 7.658 1.267 4.243 1.00 0.00 C ATOM 545 O PHE A 36 8.161 1.927 3.328 1.00 0.00 O ATOM 546 CB PHE A 36 9.910 1.087 5.323 1.00 0.00 C ATOM 547 CG PHE A 36 10.595 0.769 6.619 1.00 0.00 C ATOM 548 CD1 PHE A 36 10.888 -0.539 6.970 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.933 1.785 7.494 1.00 0.00 C ATOM 550 CE1 PHE A 36 11.510 -0.827 8.170 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.554 1.506 8.696 1.00 0.00 C ATOM 552 CZ PHE A 36 11.843 0.198 9.034 1.00 0.00 C ATOM 0 H PHE A 36 9.546 -1.180 4.376 1.00 0.00 H new ATOM 0 HA PHE A 36 8.050 0.455 6.178 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.534 0.745 4.497 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.817 2.169 5.226 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.627 -1.343 6.298 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.709 2.809 7.235 1.00 0.00 H new ATOM 0 HE1 PHE A 36 11.735 -1.850 8.431 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.813 2.309 9.370 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.329 -0.023 9.973 1.00 0.00 H new ATOM 562 N ILE A 37 6.354 1.199 4.457 1.00 0.00 N ATOM 563 CA ILE A 37 5.393 1.865 3.598 1.00 0.00 C ATOM 564 C ILE A 37 4.328 2.570 4.427 1.00 0.00 C ATOM 565 O ILE A 37 4.028 2.160 5.550 1.00 0.00 O ATOM 566 CB ILE A 37 4.722 0.864 2.635 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.079 -0.294 3.419 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.737 0.352 1.622 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.629 -1.455 2.557 1.00 0.00 C ATOM 0 H ILE A 37 5.934 0.682 5.229 1.00 0.00 H new ATOM 0 HA ILE A 37 5.935 2.606 3.010 1.00 0.00 H new ATOM 0 HB ILE A 37 3.928 1.375 2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.794 -0.659 4.156 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.220 0.089 3.970 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.253 -0.354 0.947 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.133 1.190 1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.553 -0.147 2.145 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.188 -2.227 3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.888 -1.108 1.837 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.487 -1.867 2.025 1.00 0.00 H new ATOM 581 N GLU A 38 3.763 3.625 3.868 1.00 0.00 N ATOM 582 CA GLU A 38 2.763 4.417 4.560 1.00 0.00 C ATOM 583 C GLU A 38 1.413 4.302 3.872 1.00 0.00 C ATOM 584 O GLU A 38 1.310 4.495 2.666 1.00 0.00 O ATOM 585 CB GLU A 38 3.190 5.875 4.610 1.00 0.00 C ATOM 586 CG GLU A 38 4.409 6.114 5.475 1.00 0.00 C ATOM 587 CD GLU A 38 4.234 5.613 6.893 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.328 6.105 7.593 1.00 0.00 O ATOM 589 OE2 GLU A 38 4.996 4.721 7.314 1.00 0.00 O ATOM 0 H GLU A 38 3.983 3.955 2.928 1.00 0.00 H new ATOM 0 HA GLU A 38 2.671 4.034 5.576 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.399 6.220 3.597 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.362 6.476 4.987 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.270 5.620 5.025 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.629 7.181 5.497 1.00 0.00 H new ATOM 596 N GLU A 39 0.388 3.972 4.637 1.00 0.00 N ATOM 597 CA GLU A 39 -0.956 3.857 4.100 1.00 0.00 C ATOM 598 C GLU A 39 -1.588 5.243 4.034 1.00 0.00 C ATOM 599 O GLU A 39 -1.823 5.881 5.064 1.00 0.00 O ATOM 600 CB GLU A 39 -1.780 2.891 4.961 1.00 0.00 C ATOM 601 CG GLU A 39 -3.135 2.519 4.375 1.00 0.00 C ATOM 602 CD GLU A 39 -4.274 3.322 4.967 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.503 3.218 6.190 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.964 4.039 4.220 1.00 0.00 O ATOM 0 H GLU A 39 0.461 3.778 5.636 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.926 3.449 3.090 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.203 1.979 5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.934 3.340 5.942 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.113 2.671 3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.319 1.458 4.544 1.00 0.00 H new ATOM 611 N LEU A 40 -1.828 5.703 2.816 1.00 0.00 N ATOM 612 CA LEU A 40 -2.263 7.075 2.574 1.00 0.00 C ATOM 613 C LEU A 40 -3.753 7.251 2.857 1.00 0.00 C ATOM 614 O LEU A 40 -4.108 7.554 4.015 1.00 0.00 O ATOM 615 CB LEU A 40 -1.951 7.474 1.130 1.00 0.00 C ATOM 616 CG LEU A 40 -0.471 7.410 0.734 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.299 7.733 -0.738 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.357 8.358 1.589 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.565 7.094 1.921 1.00 0.00 O ATOM 0 H LEU A 40 -1.728 5.142 1.970 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.717 7.725 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.517 6.825 0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.310 8.490 0.966 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.115 6.395 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.758 7.683 -1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.856 7.012 -1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.675 8.737 -0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.404 8.296 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.000 9.379 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.261 8.079 2.638 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.112 0.335 -1.963 1.00 0.00 ZN