USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 307 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 4 GLN : amide:sc= -2.67! C(o=-2.7!,f=-4.1!) USER MOD Single : A 5 THR OG1 : rot 54:sc= 0.272 USER MOD Single : A 9 THR OG1 : rot 174:sc= -1.15 USER MOD Single : A 13 SER OG : rot 88:sc= 1.14 USER MOD Single : A 14 MET CE :methyl -172:sc= 0 (180deg=-0.125) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00596 USER MOD Single : A 18 SER OG : rot 70:sc= 1.26 USER MOD Single : B 11 TYR OH : rot 30:sc= -0.0349 USER MOD Single : B 14 THR OG1 : rot 76:sc= 1.21 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 92:sc= 1.28 USER MOD Single : B 22 SER OG : rot -88:sc= 1.35 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.828 0.217 4.844 1.00 0.00 N ATOM 50 CA VAL B 4 -7.766 0.195 3.733 1.00 0.00 C ATOM 51 C VAL B 4 -7.622 -1.117 2.974 1.00 0.00 C ATOM 52 O VAL B 4 -6.637 -1.834 3.151 1.00 0.00 O ATOM 53 CB VAL B 4 -7.547 1.384 2.771 1.00 0.00 C ATOM 54 CG1 VAL B 4 -8.275 2.620 3.277 1.00 0.00 C ATOM 55 CG2 VAL B 4 -6.062 1.674 2.596 1.00 0.00 C ATOM 0 HA VAL B 4 -8.773 0.283 4.141 1.00 0.00 H new ATOM 0 HB VAL B 4 -7.958 1.114 1.798 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -8.110 3.448 2.587 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -9.343 2.411 3.344 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -7.895 2.888 4.263 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.933 2.515 1.915 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -5.623 1.920 3.563 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.566 0.795 2.185 1.00 0.00 H new ATOM 65 N ARG B 5 -8.597 -1.439 2.140 1.00 0.00 N ATOM 66 CA ARG B 5 -8.556 -2.685 1.386 1.00 0.00 C ATOM 67 C ARG B 5 -8.364 -2.440 -0.107 1.00 0.00 C ATOM 68 O ARG B 5 -9.254 -1.933 -0.788 1.00 0.00 O ATOM 69 CB ARG B 5 -9.823 -3.508 1.641 1.00 0.00 C ATOM 70 CG ARG B 5 -9.678 -4.462 2.816 1.00 0.00 C ATOM 71 CD ARG B 5 -11.008 -5.056 3.252 1.00 0.00 C ATOM 72 NE ARG B 5 -10.888 -5.731 4.546 1.00 0.00 N ATOM 73 CZ ARG B 5 -11.268 -6.986 4.789 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.819 -7.720 3.827 1.00 0.00 N ATOM 75 NH2 ARG B 5 -11.069 -7.517 5.993 1.00 0.00 N ATOM 0 H ARG B 5 -9.420 -0.862 1.967 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.693 -3.252 1.735 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.658 -2.833 1.828 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -10.068 -4.077 0.744 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -8.996 -5.267 2.544 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -9.227 -3.933 3.656 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -11.757 -4.267 3.319 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.357 -5.764 2.500 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.484 -5.202 5.319 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.953 -7.324 2.897 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -12.107 -8.679 4.019 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.627 -6.964 6.727 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.359 -8.477 6.181 1.00 0.00 H new ATOM 89 N LEU B 6 -7.183 -2.799 -0.594 1.00 0.00 N ATOM 90 CA LEU B 6 -6.835 -2.656 -2.003 1.00 0.00 C ATOM 91 C LEU B 6 -6.420 -4.017 -2.543 1.00 0.00 C ATOM 92 O LEU B 6 -5.945 -4.857 -1.786 1.00 0.00 O ATOM 93 CB LEU B 6 -5.690 -1.650 -2.193 1.00 0.00 C ATOM 94 CG LEU B 6 -6.070 -0.164 -2.107 1.00 0.00 C ATOM 95 CD1 LEU B 6 -7.417 0.100 -2.765 1.00 0.00 C ATOM 96 CD2 LEU B 6 -6.076 0.305 -0.662 1.00 0.00 C ATOM 0 H LEU B 6 -6.438 -3.198 -0.023 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.703 -2.281 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.928 -1.853 -1.441 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -5.233 -1.831 -3.166 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.317 0.406 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -7.658 1.160 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -7.371 -0.186 -3.816 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -8.188 -0.485 -2.263 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -6.348 1.360 -0.623 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.801 -0.278 -0.093 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -5.084 0.170 -0.231 1.00 0.00 H new ATOM 108 N CYS B 7 -6.577 -4.242 -3.837 1.00 0.00 N ATOM 109 CA CYS B 7 -6.224 -5.535 -4.408 1.00 0.00 C ATOM 110 C CYS B 7 -5.159 -5.431 -5.493 1.00 0.00 C ATOM 111 O CYS B 7 -5.353 -4.765 -6.510 1.00 0.00 O ATOM 112 CB CYS B 7 -7.472 -6.227 -4.957 1.00 0.00 C ATOM 113 SG CYS B 7 -8.371 -7.196 -3.704 1.00 0.00 S ATOM 0 H CYS B 7 -6.940 -3.561 -4.504 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.797 -6.132 -3.602 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.142 -5.475 -5.374 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.183 -6.885 -5.776 1.00 0.00 H new ATOM 118 N GLY B 8 -4.030 -6.093 -5.241 1.00 0.00 N ATOM 119 CA GLY B 8 -2.920 -6.137 -6.183 1.00 0.00 C ATOM 120 C GLY B 8 -2.501 -4.787 -6.723 1.00 0.00 C ATOM 121 O GLY B 8 -1.916 -3.976 -6.004 1.00 0.00 O ATOM 0 H GLY B 8 -3.863 -6.612 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.063 -6.600 -5.694 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.195 -6.779 -7.020 1.00 0.00 H new ATOM 125 N LEU B 9 -2.822 -4.556 -7.995 1.00 0.00 N ATOM 126 CA LEU B 9 -2.472 -3.321 -8.692 1.00 0.00 C ATOM 127 C LEU B 9 -2.898 -2.083 -7.917 1.00 0.00 C ATOM 128 O LEU B 9 -2.186 -1.082 -7.908 1.00 0.00 O ATOM 129 CB LEU B 9 -3.109 -3.304 -10.083 1.00 0.00 C ATOM 130 CG LEU B 9 -2.650 -4.419 -11.026 1.00 0.00 C ATOM 131 CD1 LEU B 9 -3.460 -4.394 -12.313 1.00 0.00 C ATOM 132 CD2 LEU B 9 -1.164 -4.285 -11.330 1.00 0.00 C ATOM 0 H LEU B 9 -3.334 -5.223 -8.573 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.386 -3.297 -8.782 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.191 -3.369 -9.970 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.894 -2.343 -10.551 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.815 -5.376 -10.532 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -3.121 -5.193 -12.972 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -4.515 -4.538 -12.082 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -3.325 -3.433 -12.809 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.856 -5.086 -12.002 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -0.975 -3.322 -11.804 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -0.595 -4.351 -10.402 1.00 0.00 H new ATOM 144 N GLU B 10 -4.052 -2.155 -7.265 1.00 0.00 N ATOM 145 CA GLU B 10 -4.560 -1.030 -6.490 1.00 0.00 C ATOM 146 C GLU B 10 -3.593 -0.679 -5.363 1.00 0.00 C ATOM 147 O GLU B 10 -3.259 0.490 -5.152 1.00 0.00 O ATOM 148 CB GLU B 10 -5.943 -1.354 -5.917 1.00 0.00 C ATOM 149 CG GLU B 10 -6.945 -1.829 -6.960 1.00 0.00 C ATOM 150 CD GLU B 10 -6.843 -1.054 -8.256 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.173 0.148 -8.263 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.402 -1.639 -9.267 1.00 0.00 O ATOM 0 H GLU B 10 -4.653 -2.979 -7.257 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.651 -0.170 -7.153 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.838 -2.123 -5.152 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.339 -0.466 -5.424 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.782 -2.888 -7.160 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.954 -1.732 -6.560 1.00 0.00 H new ATOM 159 N TYR B 11 -3.121 -1.700 -4.660 1.00 0.00 N ATOM 160 CA TYR B 11 -2.187 -1.497 -3.564 1.00 0.00 C ATOM 161 C TYR B 11 -0.834 -1.058 -4.106 1.00 0.00 C ATOM 162 O TYR B 11 -0.260 -0.078 -3.637 1.00 0.00 O ATOM 163 CB TYR B 11 -2.035 -2.776 -2.737 1.00 0.00 C ATOM 164 CG TYR B 11 -1.048 -2.644 -1.598 1.00 0.00 C ATOM 165 CD1 TYR B 11 -1.204 -1.663 -0.626 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.042 -3.499 -1.496 1.00 0.00 C ATOM 167 CE1 TYR B 11 -0.304 -1.540 0.414 1.00 0.00 C ATOM 168 CE2 TYR B 11 0.947 -3.381 -0.459 1.00 0.00 C ATOM 169 CZ TYR B 11 0.769 -2.401 0.493 1.00 0.00 C ATOM 170 OH TYR B 11 1.668 -2.279 1.527 1.00 0.00 O ATOM 0 H TYR B 11 -3.370 -2.675 -4.830 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.581 -0.715 -2.915 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -3.008 -3.056 -2.334 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.716 -3.587 -3.392 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -2.043 -0.986 -0.685 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.184 -4.269 -2.240 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.440 -0.773 1.162 1.00 0.00 H new ATOM 0 HE2 TYR B 11 1.790 -4.053 -0.395 1.00 0.00 H new ATOM 0 HH TYR B 11 1.211 -1.924 2.318 1.00 0.00 H new ATOM 180 N ILE B 12 -0.347 -1.782 -5.111 1.00 0.00 N ATOM 181 CA ILE B 12 0.936 -1.478 -5.737 1.00 0.00 C ATOM 182 C ILE B 12 0.975 -0.027 -6.212 1.00 0.00 C ATOM 183 O ILE B 12 1.952 0.685 -5.980 1.00 0.00 O ATOM 184 CB ILE B 12 1.208 -2.414 -6.937 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.261 -3.872 -6.477 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.506 -2.031 -7.638 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.206 -4.864 -7.618 1.00 0.00 C ATOM 0 H ILE B 12 -0.826 -2.589 -5.511 1.00 0.00 H new ATOM 0 HA ILE B 12 1.710 -1.634 -4.985 1.00 0.00 H new ATOM 0 HB ILE B 12 0.389 -2.303 -7.648 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.177 -4.033 -5.909 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.429 -4.062 -5.800 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.677 -2.703 -8.479 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.435 -1.006 -8.001 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.336 -2.110 -6.936 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.248 -5.878 -7.221 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.277 -4.729 -8.173 1.00 0.00 H new ATOM 0 HD13 ILE B 12 2.053 -4.700 -8.284 1.00 0.00 H new ATOM 199 N ARG B 13 -0.107 0.401 -6.856 1.00 0.00 N ATOM 200 CA ARG B 13 -0.222 1.762 -7.367 1.00 0.00 C ATOM 201 C ARG B 13 -0.104 2.773 -6.234 1.00 0.00 C ATOM 202 O ARG B 13 0.551 3.803 -6.374 1.00 0.00 O ATOM 203 CB ARG B 13 -1.561 1.939 -8.082 1.00 0.00 C ATOM 204 CG ARG B 13 -1.540 2.980 -9.188 1.00 0.00 C ATOM 205 CD ARG B 13 -2.864 3.014 -9.936 1.00 0.00 C ATOM 206 NE ARG B 13 -3.256 1.686 -10.416 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.363 1.044 -10.028 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.201 1.607 -9.166 1.00 0.00 N ATOM 209 NH2 ARG B 13 -4.634 -0.163 -10.508 1.00 0.00 N ATOM 0 H ARG B 13 -0.924 -0.182 -7.037 1.00 0.00 H new ATOM 0 HA ARG B 13 0.590 1.935 -8.073 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.864 0.981 -8.505 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.318 2.218 -7.349 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.334 3.962 -8.763 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -0.731 2.758 -9.884 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.641 3.407 -9.280 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.785 3.697 -10.782 1.00 0.00 H new ATOM 0 HE ARG B 13 -2.646 1.222 -11.089 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.003 2.536 -8.795 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.043 1.111 -8.875 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.998 -0.602 -11.173 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.479 -0.652 -10.211 1.00 0.00 H new ATOM 223 N THR B 14 -0.739 2.464 -5.113 1.00 0.00 N ATOM 224 CA THR B 14 -0.703 3.335 -3.950 1.00 0.00 C ATOM 225 C THR B 14 0.715 3.412 -3.378 1.00 0.00 C ATOM 226 O THR B 14 1.198 4.492 -3.027 1.00 0.00 O ATOM 227 CB THR B 14 -1.679 2.839 -2.862 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.976 2.616 -3.436 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.793 3.846 -1.726 1.00 0.00 C ATOM 0 H THR B 14 -1.287 1.613 -4.985 1.00 0.00 H new ATOM 0 HA THR B 14 -1.011 4.331 -4.269 1.00 0.00 H new ATOM 0 HB THR B 14 -1.289 1.905 -2.457 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.967 1.781 -3.949 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.487 3.470 -0.975 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.813 3.995 -1.272 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.160 4.795 -2.117 1.00 0.00 H new ATOM 237 N VAL B 15 1.383 2.264 -3.318 1.00 0.00 N ATOM 238 CA VAL B 15 2.741 2.189 -2.791 1.00 0.00 C ATOM 239 C VAL B 15 3.714 2.986 -3.654 1.00 0.00 C ATOM 240 O VAL B 15 4.369 3.905 -3.167 1.00 0.00 O ATOM 241 CB VAL B 15 3.237 0.728 -2.688 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.633 0.665 -2.081 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.269 -0.110 -1.871 1.00 0.00 C ATOM 0 H VAL B 15 1.004 1.370 -3.629 1.00 0.00 H new ATOM 0 HA VAL B 15 2.709 2.620 -1.790 1.00 0.00 H new ATOM 0 HB VAL B 15 3.286 0.320 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.957 -0.374 -2.020 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.327 1.226 -2.707 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.615 1.098 -1.081 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.636 -1.135 -1.810 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.186 0.306 -0.867 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.289 -0.103 -2.349 1.00 0.00 H new ATOM 253 N ILE B 16 3.780 2.657 -4.942 1.00 0.00 N ATOM 254 CA ILE B 16 4.698 3.335 -5.856 1.00 0.00 C ATOM 255 C ILE B 16 4.430 4.837 -5.922 1.00 0.00 C ATOM 256 O ILE B 16 5.361 5.630 -6.059 1.00 0.00 O ATOM 257 CB ILE B 16 4.654 2.735 -7.281 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.246 2.834 -7.878 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.127 1.287 -7.256 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.153 2.351 -9.310 1.00 0.00 C ATOM 0 H ILE B 16 3.212 1.929 -5.375 1.00 0.00 H new ATOM 0 HA ILE B 16 5.697 3.177 -5.449 1.00 0.00 H new ATOM 0 HB ILE B 16 5.326 3.312 -7.916 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.559 2.252 -7.263 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.914 3.871 -7.832 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.092 0.875 -8.265 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.150 1.245 -6.882 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.478 0.703 -6.603 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.126 2.452 -9.662 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.813 2.948 -9.939 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.452 1.304 -9.361 1.00 0.00 H new ATOM 272 N TYR B 17 3.166 5.227 -5.804 1.00 0.00 N ATOM 273 CA TYR B 17 2.797 6.636 -5.850 1.00 0.00 C ATOM 274 C TYR B 17 3.380 7.386 -4.656 1.00 0.00 C ATOM 275 O TYR B 17 4.093 8.378 -4.821 1.00 0.00 O ATOM 276 CB TYR B 17 1.273 6.790 -5.875 1.00 0.00 C ATOM 277 CG TYR B 17 0.800 8.227 -5.815 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.025 9.099 -6.873 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.132 8.712 -4.697 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.596 10.412 -6.819 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.299 10.023 -4.636 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.065 10.868 -5.699 1.00 0.00 C ATOM 283 OH TYR B 17 -0.492 12.175 -5.640 1.00 0.00 O ATOM 0 H TYR B 17 2.381 4.588 -5.676 1.00 0.00 H new ATOM 0 HA TYR B 17 3.209 7.065 -6.763 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.886 6.328 -6.783 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.849 6.243 -5.033 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.543 8.745 -7.752 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.053 8.053 -3.862 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.778 11.077 -7.650 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.817 10.384 -3.760 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.941 12.334 -4.783 1.00 0.00 H new ATOM 293 N ILE B 18 3.094 6.896 -3.458 1.00 0.00 N ATOM 294 CA ILE B 18 3.578 7.528 -2.238 1.00 0.00 C ATOM 295 C ILE B 18 5.095 7.414 -2.120 1.00 0.00 C ATOM 296 O ILE B 18 5.773 8.385 -1.777 1.00 0.00 O ATOM 297 CB ILE B 18 2.913 6.912 -0.986 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.405 7.179 -1.004 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.535 7.469 0.290 1.00 0.00 C ATOM 300 CD1 ILE B 18 0.652 6.479 0.105 1.00 0.00 C ATOM 0 H ILE B 18 2.528 6.061 -3.304 1.00 0.00 H new ATOM 0 HA ILE B 18 3.309 8.583 -2.296 1.00 0.00 H new ATOM 0 HB ILE B 18 3.081 5.835 -1.003 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.234 8.253 -0.926 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.000 6.860 -1.964 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.050 7.020 1.157 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.599 7.235 0.308 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.401 8.550 0.318 1.00 0.00 H new ATOM 0 HD11 ILE B 18 -0.410 6.714 0.029 1.00 0.00 H new ATOM 0 HD12 ILE B 18 0.792 5.402 0.016 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.030 6.816 1.070 1.00 0.00 H new ATOM 312 N CYS B 19 5.624 6.239 -2.435 1.00 0.00 N ATOM 313 CA CYS B 19 7.060 5.988 -2.346 1.00 0.00 C ATOM 314 C CYS B 19 7.859 6.879 -3.292 1.00 0.00 C ATOM 315 O CYS B 19 9.023 7.180 -3.031 1.00 0.00 O ATOM 316 CB CYS B 19 7.368 4.515 -2.625 1.00 0.00 C ATOM 317 SG CYS B 19 6.842 3.371 -1.302 1.00 0.00 S ATOM 0 H CYS B 19 5.078 5.439 -2.756 1.00 0.00 H new ATOM 0 HA CYS B 19 7.364 6.231 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.880 4.224 -3.555 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.441 4.404 -2.780 1.00 0.00 H new ATOM 322 N ALA B 20 7.248 7.304 -4.388 1.00 0.00 N ATOM 323 CA ALA B 20 7.936 8.165 -5.337 1.00 0.00 C ATOM 324 C ALA B 20 7.763 9.631 -4.970 1.00 0.00 C ATOM 325 O ALA B 20 8.743 10.359 -4.833 1.00 0.00 O ATOM 326 CB ALA B 20 7.446 7.915 -6.754 1.00 0.00 C ATOM 0 H ALA B 20 6.288 7.070 -4.640 1.00 0.00 H new ATOM 0 HA ALA B 20 8.998 7.923 -5.292 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.976 8.572 -7.444 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.633 6.876 -7.026 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.377 8.118 -6.810 1.00 0.00 H new ATOM 332 N SER B 21 6.514 10.046 -4.781 1.00 0.00 N ATOM 333 CA SER B 21 6.189 11.435 -4.453 1.00 0.00 C ATOM 334 C SER B 21 6.976 11.958 -3.248 1.00 0.00 C ATOM 335 O SER B 21 7.262 13.152 -3.164 1.00 0.00 O ATOM 336 CB SER B 21 4.689 11.568 -4.196 1.00 0.00 C ATOM 337 OG SER B 21 3.943 11.017 -5.269 1.00 0.00 O ATOM 0 H SER B 21 5.701 9.434 -4.850 1.00 0.00 H new ATOM 0 HA SER B 21 6.477 12.045 -5.309 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.428 11.060 -3.267 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.429 12.619 -4.068 1.00 0.00 H new ATOM 0 HG SER B 21 3.748 10.075 -5.082 1.00 0.00 H new ATOM 343 N SER B 22 7.351 11.066 -2.338 1.00 0.00 N ATOM 344 CA SER B 22 8.097 11.455 -1.145 1.00 0.00 C ATOM 345 C SER B 22 9.505 11.954 -1.484 1.00 0.00 C ATOM 346 O SER B 22 10.153 12.598 -0.661 1.00 0.00 O ATOM 347 CB SER B 22 8.178 10.276 -0.174 1.00 0.00 C ATOM 348 OG SER B 22 8.159 9.042 -0.873 1.00 0.00 O ATOM 0 H SER B 22 7.151 10.068 -2.403 1.00 0.00 H new ATOM 0 HA SER B 22 7.562 12.281 -0.676 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.090 10.349 0.418 1.00 0.00 H new ATOM 0 HB3 SER B 22 7.341 10.316 0.524 1.00 0.00 H new ATOM 0 HG SER B 22 7.231 8.752 -1.000 1.00 0.00 H new ATOM 354 N ARG B 23 9.978 11.662 -2.692 1.00 0.00 N ATOM 355 CA ARG B 23 11.311 12.092 -3.099 1.00 0.00 C ATOM 356 C ARG B 23 11.255 12.989 -4.331 1.00 0.00 C ATOM 357 O ARG B 23 12.288 13.396 -4.857 1.00 0.00 O ATOM 358 CB ARG B 23 12.206 10.877 -3.363 1.00 0.00 C ATOM 359 CG ARG B 23 11.952 10.180 -4.690 1.00 0.00 C ATOM 360 CD ARG B 23 12.345 8.712 -4.620 1.00 0.00 C ATOM 361 NE ARG B 23 11.621 8.003 -3.561 1.00 0.00 N ATOM 362 CZ ARG B 23 12.201 7.351 -2.550 1.00 0.00 C ATOM 363 NH1 ARG B 23 13.526 7.292 -2.453 1.00 0.00 N ATOM 364 NH2 ARG B 23 11.442 6.758 -1.636 1.00 0.00 N ATOM 0 H ARG B 23 9.465 11.135 -3.399 1.00 0.00 H new ATOM 0 HA ARG B 23 11.738 12.674 -2.282 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.248 11.195 -3.328 1.00 0.00 H new ATOM 0 HB3 ARG B 23 12.066 10.157 -2.557 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.898 10.266 -4.954 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.519 10.675 -5.479 1.00 0.00 H new ATOM 0 HD2 ARG B 23 12.143 8.236 -5.579 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.418 8.631 -4.444 1.00 0.00 H new ATOM 0 HE ARG B 23 10.602 8.008 -3.599 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.110 7.747 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG B 23 13.959 6.791 -1.677 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.426 6.803 -1.710 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.875 6.257 -0.860 1.00 0.00 H new ATOM 378 N TRP B 24 10.048 13.297 -4.784 1.00 0.00 N ATOM 379 CA TRP B 24 9.876 14.147 -5.955 1.00 0.00 C ATOM 380 C TRP B 24 9.224 15.469 -5.566 1.00 0.00 C ATOM 381 O TRP B 24 9.564 16.523 -6.101 1.00 0.00 O ATOM 382 CB TRP B 24 9.037 13.444 -7.029 1.00 0.00 C ATOM 383 CG TRP B 24 9.646 12.173 -7.556 1.00 0.00 C ATOM 384 CD1 TRP B 24 9.009 10.982 -7.731 1.00 0.00 C ATOM 385 CD2 TRP B 24 11.001 11.963 -7.980 1.00 0.00 C ATOM 386 NE1 TRP B 24 9.877 10.045 -8.233 1.00 0.00 N ATOM 387 CE2 TRP B 24 11.106 10.622 -8.396 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.133 12.774 -8.049 1.00 0.00 C ATOM 389 CZ2 TRP B 24 12.296 10.078 -8.872 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.314 12.235 -8.519 1.00 0.00 C ATOM 391 CH2 TRP B 24 13.388 10.898 -8.926 1.00 0.00 C ATOM 0 H TRP B 24 9.178 12.974 -4.362 1.00 0.00 H new ATOM 0 HA TRP B 24 10.864 14.348 -6.368 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.054 13.218 -6.616 1.00 0.00 H new ATOM 0 HB3 TRP B 24 8.883 14.131 -7.861 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.968 10.801 -7.507 1.00 0.00 H new ATOM 0 HE1 TRP B 24 9.643 9.076 -8.449 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.087 13.808 -7.740 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 12.354 9.047 -9.187 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.196 12.856 -8.574 1.00 0.00 H new ATOM 0 HH2 TRP B 24 14.326 10.507 -9.290 1.00 0.00 H new ATOM 420 N ASP A 2 0.440 -12.501 2.372 1.00 0.00 N ATOM 421 CA ASP A 2 1.420 -11.551 1.863 1.00 0.00 C ATOM 422 C ASP A 2 0.949 -10.133 2.172 1.00 0.00 C ATOM 423 O ASP A 2 -0.247 -9.908 2.335 1.00 0.00 O ATOM 424 CB ASP A 2 1.639 -11.767 0.356 1.00 0.00 C ATOM 425 CG ASP A 2 1.987 -10.496 -0.399 1.00 0.00 C ATOM 426 OD1 ASP A 2 3.052 -9.909 -0.131 1.00 0.00 O ATOM 427 OD2 ASP A 2 1.180 -10.079 -1.258 1.00 0.00 O ATOM 0 HA ASP A 2 2.381 -11.708 2.353 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.439 -12.494 0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.736 -12.199 -0.075 1.00 0.00 H new ATOM 432 N LEU A 3 1.879 -9.188 2.263 1.00 0.00 N ATOM 433 CA LEU A 3 1.542 -7.801 2.576 1.00 0.00 C ATOM 434 C LEU A 3 0.516 -7.247 1.590 1.00 0.00 C ATOM 435 O LEU A 3 -0.473 -6.637 1.990 1.00 0.00 O ATOM 436 CB LEU A 3 2.802 -6.929 2.569 1.00 0.00 C ATOM 437 CG LEU A 3 2.590 -5.472 2.997 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.095 -5.399 4.434 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.877 -4.677 2.837 1.00 0.00 C ATOM 0 H LEU A 3 2.875 -9.357 2.124 1.00 0.00 H new ATOM 0 HA LEU A 3 1.102 -7.781 3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.541 -7.381 3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.225 -6.938 1.565 1.00 0.00 H new ATOM 0 HG LEU A 3 1.829 -5.034 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.951 -4.356 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.148 -5.932 4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.830 -5.856 5.096 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.708 -3.645 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.657 -5.118 3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.190 -4.697 1.793 1.00 0.00 H new ATOM 451 N GLN A 4 0.747 -7.484 0.308 1.00 0.00 N ATOM 452 CA GLN A 4 -0.156 -7.012 -0.733 1.00 0.00 C ATOM 453 C GLN A 4 -1.417 -7.876 -0.777 1.00 0.00 C ATOM 454 O GLN A 4 -2.525 -7.378 -0.971 1.00 0.00 O ATOM 455 CB GLN A 4 0.562 -7.040 -2.087 1.00 0.00 C ATOM 456 CG GLN A 4 -0.370 -7.004 -3.288 1.00 0.00 C ATOM 457 CD GLN A 4 0.131 -7.847 -4.445 1.00 0.00 C ATOM 458 OE1 GLN A 4 -0.086 -7.510 -5.608 1.00 0.00 O ATOM 459 NE2 GLN A 4 0.791 -8.958 -4.140 1.00 0.00 N ATOM 0 H GLN A 4 1.555 -8.002 -0.038 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.454 -5.987 -0.510 1.00 0.00 H new ATOM 0 HB2 GLN A 4 1.241 -6.189 -2.143 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.174 -7.941 -2.143 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.357 -7.357 -2.987 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.488 -5.973 -3.620 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.951 -9.204 -3.163 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.138 -9.565 -4.882 1.00 0.00 H new ATOM 468 N THR A 5 -1.228 -9.170 -0.589 1.00 0.00 N ATOM 469 CA THR A 5 -2.319 -10.131 -0.602 1.00 0.00 C ATOM 470 C THR A 5 -3.317 -9.880 0.534 1.00 0.00 C ATOM 471 O THR A 5 -4.531 -9.866 0.312 1.00 0.00 O ATOM 472 CB THR A 5 -1.764 -11.567 -0.505 1.00 0.00 C ATOM 473 OG1 THR A 5 -0.867 -11.810 -1.598 1.00 0.00 O ATOM 474 CG2 THR A 5 -2.886 -12.596 -0.532 1.00 0.00 C ATOM 0 H THR A 5 -0.312 -9.586 -0.423 1.00 0.00 H new ATOM 0 HA THR A 5 -2.852 -10.008 -1.545 1.00 0.00 H new ATOM 0 HB THR A 5 -1.234 -11.663 0.442 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.175 -11.116 -1.614 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.463 -13.598 -0.462 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.556 -12.426 0.311 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.444 -12.502 -1.464 1.00 0.00 H new ATOM 482 N LEU A 6 -2.803 -9.646 1.740 1.00 0.00 N ATOM 483 CA LEU A 6 -3.652 -9.411 2.905 1.00 0.00 C ATOM 484 C LEU A 6 -4.453 -8.127 2.756 1.00 0.00 C ATOM 485 O LEU A 6 -5.427 -7.925 3.469 1.00 0.00 O ATOM 486 CB LEU A 6 -2.821 -9.352 4.190 1.00 0.00 C ATOM 487 CG LEU A 6 -3.627 -9.295 5.490 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.130 -10.679 5.869 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.786 -8.705 6.611 1.00 0.00 C ATOM 0 H LEU A 6 -1.802 -9.614 1.935 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.345 -10.249 2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.171 -10.227 4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.174 -8.476 4.145 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.491 -8.650 5.332 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.701 -10.618 6.796 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.769 -11.064 5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.282 -11.349 6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.374 -8.672 7.528 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.903 -9.325 6.768 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.477 -7.695 6.341 1.00 0.00 H new ATOM 501 N CYS A 7 -4.050 -7.268 1.826 1.00 0.00 N ATOM 502 CA CYS A 7 -4.756 -6.014 1.594 1.00 0.00 C ATOM 503 C CYS A 7 -6.205 -6.277 1.191 1.00 0.00 C ATOM 504 O CYS A 7 -7.076 -5.436 1.398 1.00 0.00 O ATOM 505 CB CYS A 7 -4.050 -5.184 0.525 1.00 0.00 C ATOM 506 SG CYS A 7 -2.493 -4.427 1.083 1.00 0.00 S ATOM 0 H CYS A 7 -3.241 -7.417 1.223 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.753 -5.448 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.845 -5.819 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.724 -4.397 0.187 1.00 0.00 H new ATOM 511 N CYS A 8 -6.457 -7.448 0.620 1.00 0.00 N ATOM 512 CA CYS A 8 -7.806 -7.821 0.222 1.00 0.00 C ATOM 513 C CYS A 8 -8.459 -8.649 1.322 1.00 0.00 C ATOM 514 O CYS A 8 -9.651 -8.504 1.603 1.00 0.00 O ATOM 515 CB CYS A 8 -7.789 -8.622 -1.084 1.00 0.00 C ATOM 516 SG CYS A 8 -6.897 -7.816 -2.452 1.00 0.00 S ATOM 0 H CYS A 8 -5.747 -8.153 0.423 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.380 -6.909 0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.334 -9.594 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.817 -8.806 -1.396 1.00 0.00 H new ATOM 521 N THR A 9 -7.661 -9.514 1.944 1.00 0.00 N ATOM 522 CA THR A 9 -8.136 -10.379 3.012 1.00 0.00 C ATOM 523 C THR A 9 -8.560 -9.574 4.237 1.00 0.00 C ATOM 524 O THR A 9 -9.666 -9.753 4.750 1.00 0.00 O ATOM 525 CB THR A 9 -7.046 -11.383 3.422 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.060 -11.473 2.385 1.00 0.00 O ATOM 527 CG2 THR A 9 -7.643 -12.759 3.681 1.00 0.00 C ATOM 0 H THR A 9 -6.673 -9.632 1.721 1.00 0.00 H new ATOM 0 HA THR A 9 -9.003 -10.916 2.629 1.00 0.00 H new ATOM 0 HB THR A 9 -6.582 -11.030 4.343 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.318 -12.037 2.687 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.851 -13.451 3.969 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.377 -12.692 4.484 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.129 -13.121 2.775 1.00 0.00 H new ATOM 535 N ASP A 10 -7.681 -8.688 4.698 1.00 0.00 N ATOM 536 CA ASP A 10 -7.977 -7.866 5.867 1.00 0.00 C ATOM 537 C ASP A 10 -7.747 -6.385 5.582 1.00 0.00 C ATOM 538 O ASP A 10 -8.579 -5.539 5.914 1.00 0.00 O ATOM 539 CB ASP A 10 -7.138 -8.299 7.063 1.00 0.00 C ATOM 540 CG ASP A 10 -7.880 -8.083 8.368 1.00 0.00 C ATOM 541 OD1 ASP A 10 -9.085 -7.736 8.315 1.00 0.00 O ATOM 542 OD2 ASP A 10 -7.267 -8.265 9.439 1.00 0.00 O ATOM 0 H ASP A 10 -6.764 -8.522 4.283 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.031 -8.010 6.104 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.875 -9.352 6.962 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.204 -7.737 7.077 1.00 0.00 H new ATOM 547 N GLY A 11 -6.621 -6.069 4.965 1.00 0.00 N ATOM 548 CA GLY A 11 -6.326 -4.692 4.641 1.00 0.00 C ATOM 549 C GLY A 11 -4.903 -4.297 4.971 1.00 0.00 C ATOM 550 O GLY A 11 -4.144 -5.080 5.541 1.00 0.00 O ATOM 0 H GLY A 11 -5.907 -6.741 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.505 -4.529 3.578 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.012 -4.042 5.184 1.00 0.00 H new ATOM 554 N CYS A 12 -4.547 -3.082 4.589 1.00 0.00 N ATOM 555 CA CYS A 12 -3.223 -2.536 4.838 1.00 0.00 C ATOM 556 C CYS A 12 -3.342 -1.032 5.041 1.00 0.00 C ATOM 557 O CYS A 12 -4.203 -0.393 4.439 1.00 0.00 O ATOM 558 CB CYS A 12 -2.291 -2.851 3.668 1.00 0.00 C ATOM 559 SG CYS A 12 -3.093 -2.738 2.035 1.00 0.00 S ATOM 0 H CYS A 12 -5.171 -2.444 4.095 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.800 -2.989 5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.445 -2.164 3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.890 -3.856 3.796 1.00 0.00 H new ATOM 564 N SER A 13 -2.503 -0.463 5.889 1.00 0.00 N ATOM 565 CA SER A 13 -2.576 0.964 6.159 1.00 0.00 C ATOM 566 C SER A 13 -1.552 1.759 5.353 1.00 0.00 C ATOM 567 O SER A 13 -0.583 1.205 4.821 1.00 0.00 O ATOM 568 CB SER A 13 -2.387 1.217 7.651 1.00 0.00 C ATOM 569 OG SER A 13 -2.720 0.064 8.413 1.00 0.00 O ATOM 0 H SER A 13 -1.771 -0.959 6.398 1.00 0.00 H new ATOM 0 HA SER A 13 -3.563 1.308 5.850 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.353 1.499 7.847 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.011 2.055 7.963 1.00 0.00 H new ATOM 0 HG SER A 13 -1.929 -0.508 8.503 1.00 0.00 H new ATOM 575 N MET A 14 -1.779 3.067 5.283 1.00 0.00 N ATOM 576 CA MET A 14 -0.906 3.977 4.552 1.00 0.00 C ATOM 577 C MET A 14 0.489 3.978 5.147 1.00 0.00 C ATOM 578 O MET A 14 1.483 3.838 4.437 1.00 0.00 O ATOM 579 CB MET A 14 -1.479 5.394 4.585 1.00 0.00 C ATOM 580 CG MET A 14 -0.695 6.392 3.746 1.00 0.00 C ATOM 581 SD MET A 14 -1.421 8.042 3.772 1.00 0.00 S ATOM 582 CE MET A 14 -0.162 8.979 2.908 1.00 0.00 C ATOM 0 H MET A 14 -2.573 3.525 5.731 1.00 0.00 H new ATOM 0 HA MET A 14 -0.845 3.635 3.519 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.510 5.367 4.232 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.504 5.742 5.618 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.330 6.444 4.114 1.00 0.00 H new ATOM 0 HG3 MET A 14 -0.647 6.037 2.717 1.00 0.00 H new ATOM 0 HE1 MET A 14 -0.396 10.042 2.966 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.809 8.795 3.368 1.00 0.00 H new ATOM 0 HE3 MET A 14 -0.132 8.671 1.863 1.00 0.00 H new ATOM 592 N THR A 15 0.543 4.132 6.452 1.00 0.00 N ATOM 593 CA THR A 15 1.805 4.153 7.181 1.00 0.00 C ATOM 594 C THR A 15 2.594 2.864 6.948 1.00 0.00 C ATOM 595 O THR A 15 3.817 2.889 6.791 1.00 0.00 O ATOM 596 CB THR A 15 1.567 4.340 8.692 1.00 0.00 C ATOM 597 OG1 THR A 15 0.594 5.370 8.908 1.00 0.00 O ATOM 598 CG2 THR A 15 2.859 4.705 9.409 1.00 0.00 C ATOM 0 H THR A 15 -0.281 4.246 7.042 1.00 0.00 H new ATOM 0 HA THR A 15 2.383 4.997 6.805 1.00 0.00 H new ATOM 0 HB THR A 15 1.201 3.396 9.096 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.446 5.483 9.870 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.661 4.831 10.474 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.591 3.910 9.267 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.251 5.636 9.000 1.00 0.00 H new ATOM 606 N ASP A 16 1.875 1.747 6.899 1.00 0.00 N ATOM 607 CA ASP A 16 2.481 0.436 6.689 1.00 0.00 C ATOM 608 C ASP A 16 3.258 0.410 5.379 1.00 0.00 C ATOM 609 O ASP A 16 4.413 -0.009 5.341 1.00 0.00 O ATOM 610 CB ASP A 16 1.416 -0.670 6.668 1.00 0.00 C ATOM 611 CG ASP A 16 0.412 -0.580 7.807 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.598 0.250 8.727 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.594 -1.319 7.769 1.00 0.00 O ATOM 0 H ASP A 16 0.861 1.724 7.003 1.00 0.00 H new ATOM 0 HA ASP A 16 3.163 0.253 7.520 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.880 -0.627 5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.912 -1.640 6.710 1.00 0.00 H new ATOM 618 N LEU A 17 2.626 0.874 4.306 1.00 0.00 N ATOM 619 CA LEU A 17 3.281 0.896 3.002 1.00 0.00 C ATOM 620 C LEU A 17 4.315 2.018 2.936 1.00 0.00 C ATOM 621 O LEU A 17 5.308 1.915 2.219 1.00 0.00 O ATOM 622 CB LEU A 17 2.253 1.029 1.868 1.00 0.00 C ATOM 623 CG LEU A 17 1.445 2.328 1.843 1.00 0.00 C ATOM 624 CD1 LEU A 17 2.056 3.322 0.869 1.00 0.00 C ATOM 625 CD2 LEU A 17 -0.002 2.044 1.474 1.00 0.00 C ATOM 0 H LEU A 17 1.672 1.236 4.312 1.00 0.00 H new ATOM 0 HA LEU A 17 3.800 -0.053 2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.776 0.932 0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.557 0.193 1.936 1.00 0.00 H new ATOM 0 HG LEU A 17 1.470 2.767 2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.466 4.239 0.867 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.078 3.549 1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.063 2.892 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.564 2.978 1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.042 1.582 0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.439 1.368 2.209 1.00 0.00 H new ATOM 637 N SER A 18 4.089 3.081 3.705 1.00 0.00 N ATOM 638 CA SER A 18 5.012 4.212 3.742 1.00 0.00 C ATOM 639 C SER A 18 6.351 3.780 4.335 1.00 0.00 C ATOM 640 O SER A 18 7.380 4.413 4.098 1.00 0.00 O ATOM 641 CB SER A 18 4.420 5.365 4.553 1.00 0.00 C ATOM 642 OG SER A 18 3.199 5.811 3.985 1.00 0.00 O ATOM 0 H SER A 18 3.275 3.182 4.311 1.00 0.00 H new ATOM 0 HA SER A 18 5.175 4.558 2.721 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.251 5.043 5.580 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.131 6.191 4.591 1.00 0.00 H new ATOM 0 HG SER A 18 2.509 5.126 4.113 1.00 0.00 H new ATOM 648 N ALA A 19 6.329 2.696 5.109 1.00 0.00 N ATOM 649 CA ALA A 19 7.544 2.161 5.708 1.00 0.00 C ATOM 650 C ALA A 19 8.466 1.625 4.617 1.00 0.00 C ATOM 651 O ALA A 19 9.685 1.603 4.770 1.00 0.00 O ATOM 652 CB ALA A 19 7.209 1.069 6.713 1.00 0.00 C ATOM 0 H ALA A 19 5.482 2.174 5.334 1.00 0.00 H new ATOM 0 HA ALA A 19 8.058 2.962 6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.129 0.682 7.150 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.579 1.481 7.501 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.679 0.261 6.209 1.00 0.00 H new ATOM 658 N LEU A 20 7.862 1.203 3.510 1.00 0.00 N ATOM 659 CA LEU A 20 8.607 0.685 2.368 1.00 0.00 C ATOM 660 C LEU A 20 9.100 1.849 1.520 1.00 0.00 C ATOM 661 O LEU A 20 10.037 1.723 0.734 1.00 0.00 O ATOM 662 CB LEU A 20 7.722 -0.234 1.515 1.00 0.00 C ATOM 663 CG LEU A 20 7.602 -1.684 1.996 1.00 0.00 C ATOM 664 CD1 LEU A 20 6.812 -1.769 3.293 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.953 -2.543 0.922 1.00 0.00 C ATOM 0 H LEU A 20 6.850 1.210 3.380 1.00 0.00 H new ATOM 0 HA LEU A 20 9.455 0.106 2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.722 0.197 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.113 -0.240 0.498 1.00 0.00 H new ATOM 0 HG LEU A 20 8.606 -2.061 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.743 -2.810 3.610 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.316 -1.187 4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.810 -1.371 3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.874 -3.571 1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.958 -2.158 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.562 -2.517 0.018 1.00 0.00 H new ATOM 677 N CYS A 21 8.445 2.985 1.700 1.00 0.00 N ATOM 678 CA CYS A 21 8.772 4.201 0.975 1.00 0.00 C ATOM 679 C CYS A 21 10.024 4.859 1.549 1.00 0.00 C ATOM 680 O CYS A 21 10.867 5.372 0.808 1.00 0.00 O ATOM 681 CB CYS A 21 7.587 5.165 1.039 1.00 0.00 C ATOM 682 SG CYS A 21 6.103 4.576 0.159 1.00 0.00 S ATOM 0 H CYS A 21 7.670 3.089 2.355 1.00 0.00 H new ATOM 0 HA CYS A 21 8.976 3.946 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.331 5.341 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.889 6.124 0.619 1.00 0.00 H new