USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc=-0.00424 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -0.367 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -98:sc= 0.057 USER MOD Single : A 32 SER OG : rot 91:sc= 0.748 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 5 7.333 -5.246 1.576 1.00 0.00 N ATOM 68 CA LEU A 5 6.180 -4.822 2.360 1.00 0.00 C ATOM 69 C LEU A 5 5.046 -5.836 2.254 1.00 0.00 C ATOM 70 O LEU A 5 4.421 -5.975 1.203 1.00 0.00 O ATOM 71 CB LEU A 5 5.695 -3.448 1.892 1.00 0.00 C ATOM 72 CG LEU A 5 6.627 -2.283 2.228 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.274 -1.061 1.396 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.558 -1.958 3.712 1.00 0.00 C ATOM 0 HA LEU A 5 6.488 -4.756 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.552 -3.479 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.719 -3.253 2.337 1.00 0.00 H new ATOM 0 HG LEU A 5 7.649 -2.578 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.947 -0.242 1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.375 -1.300 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.246 -0.763 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.227 -1.127 3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.537 -1.683 3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.860 -2.831 4.290 1.00 0.00 H new ATOM 86 N PHE A 6 4.787 -6.542 3.349 1.00 0.00 N ATOM 87 CA PHE A 6 3.729 -7.545 3.380 1.00 0.00 C ATOM 88 C PHE A 6 2.407 -6.923 3.819 1.00 0.00 C ATOM 89 O PHE A 6 2.372 -5.792 4.304 1.00 0.00 O ATOM 90 CB PHE A 6 4.108 -8.688 4.324 1.00 0.00 C ATOM 91 CG PHE A 6 3.272 -9.922 4.140 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.025 -10.427 2.872 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.732 -10.579 5.234 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.257 -11.563 2.701 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.963 -11.715 5.069 1.00 0.00 C ATOM 96 CZ PHE A 6 1.725 -12.207 3.801 1.00 0.00 C ATOM 0 H PHE A 6 5.295 -6.438 4.227 1.00 0.00 H new ATOM 0 HA PHE A 6 3.607 -7.943 2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.156 -8.943 4.170 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.012 -8.344 5.354 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.438 -9.927 2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.914 -10.198 6.228 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.073 -11.947 1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.549 -12.217 5.931 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.124 -13.094 3.669 1.00 0.00 H new ATOM 106 N ARG A 7 1.321 -7.670 3.642 1.00 0.00 N ATOM 107 CA ARG A 7 -0.008 -7.198 4.019 1.00 0.00 C ATOM 108 C ARG A 7 -0.012 -6.636 5.439 1.00 0.00 C ATOM 109 O ARG A 7 0.551 -7.234 6.355 1.00 0.00 O ATOM 110 CB ARG A 7 -1.023 -8.336 3.910 1.00 0.00 C ATOM 111 CG ARG A 7 -0.558 -9.630 4.560 1.00 0.00 C ATOM 112 CD ARG A 7 -1.217 -9.845 5.914 1.00 0.00 C ATOM 113 NE ARG A 7 -2.138 -10.979 5.901 1.00 0.00 N ATOM 114 CZ ARG A 7 -2.638 -11.541 6.999 1.00 0.00 C ATOM 115 NH1 ARG A 7 -2.308 -11.078 8.198 1.00 0.00 N ATOM 116 NH2 ARG A 7 -3.469 -12.569 6.898 1.00 0.00 N ATOM 0 H ARG A 7 1.335 -8.607 3.239 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.287 -6.398 3.333 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.959 -8.023 4.373 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.235 -8.523 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.789 -10.470 3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.525 -9.608 4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.448 -10.011 6.669 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.757 -8.943 6.202 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.414 -11.363 4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.668 -10.288 8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.694 -11.512 9.036 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.725 -12.929 5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.852 -13.000 7.740 1.00 0.00 H new ATOM 130 N GLY A 8 -0.652 -5.484 5.611 1.00 0.00 N ATOM 131 CA GLY A 8 -0.717 -4.861 6.920 1.00 0.00 C ATOM 132 C GLY A 8 0.507 -4.018 7.223 1.00 0.00 C ATOM 133 O GLY A 8 0.868 -3.833 8.385 1.00 0.00 O ATOM 0 H GLY A 8 -1.126 -4.971 4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.608 -4.236 6.978 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.820 -5.634 7.682 1.00 0.00 H new ATOM 137 N ALA A 9 1.146 -3.507 6.176 1.00 0.00 N ATOM 138 CA ALA A 9 2.336 -2.680 6.337 1.00 0.00 C ATOM 139 C ALA A 9 2.082 -1.255 5.857 1.00 0.00 C ATOM 140 O ALA A 9 1.219 -1.019 5.010 1.00 0.00 O ATOM 141 CB ALA A 9 3.509 -3.290 5.585 1.00 0.00 C ATOM 0 H ALA A 9 0.860 -3.651 5.208 1.00 0.00 H new ATOM 0 HA ALA A 9 2.580 -2.641 7.399 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.390 -2.662 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.713 -4.287 5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.265 -3.359 4.525 1.00 0.00 H new ATOM 147 N ARG A 10 2.837 -0.308 6.403 1.00 0.00 N ATOM 148 CA ARG A 10 2.693 1.094 6.031 1.00 0.00 C ATOM 149 C ARG A 10 3.633 1.452 4.884 1.00 0.00 C ATOM 150 O ARG A 10 4.835 1.197 4.951 1.00 0.00 O ATOM 151 CB ARG A 10 2.969 1.994 7.238 1.00 0.00 C ATOM 152 CG ARG A 10 1.845 2.972 7.536 1.00 0.00 C ATOM 153 CD ARG A 10 0.579 2.250 7.968 1.00 0.00 C ATOM 154 NE ARG A 10 -0.265 3.086 8.819 1.00 0.00 N ATOM 155 CZ ARG A 10 -1.406 2.673 9.367 1.00 0.00 C ATOM 156 NH1 ARG A 10 -1.842 1.438 9.156 1.00 0.00 N ATOM 157 NH2 ARG A 10 -2.111 3.498 10.129 1.00 0.00 N ATOM 0 H ARG A 10 3.555 -0.486 7.105 1.00 0.00 H new ATOM 0 HA ARG A 10 1.668 1.253 5.697 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.138 1.370 8.115 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.888 2.552 7.062 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.159 3.660 8.321 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.639 3.572 6.650 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.016 1.946 7.086 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.846 1.340 8.505 1.00 0.00 H new ATOM 0 HE ARG A 10 0.038 4.042 9.004 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.302 0.800 8.571 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.717 1.127 9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.779 4.448 10.295 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.985 3.183 10.549 1.00 0.00 H new ATOM 171 N CYS A 11 3.076 2.046 3.833 1.00 0.00 N ATOM 172 CA CYS A 11 3.864 2.439 2.672 1.00 0.00 C ATOM 173 C CYS A 11 3.364 3.763 2.102 1.00 0.00 C ATOM 174 O CYS A 11 2.160 4.011 2.047 1.00 0.00 O ATOM 175 CB CYS A 11 3.804 1.353 1.596 1.00 0.00 C ATOM 176 SG CYS A 11 2.121 0.987 1.001 1.00 0.00 S ATOM 0 H CYS A 11 2.082 2.265 3.762 1.00 0.00 H new ATOM 0 HA CYS A 11 4.898 2.566 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.418 1.661 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.244 0.438 1.993 1.00 0.00 H new ATOM 181 N ARG A 12 4.297 4.610 1.677 1.00 0.00 N ATOM 182 CA ARG A 12 3.947 5.907 1.110 1.00 0.00 C ATOM 183 C ARG A 12 4.099 5.894 -0.407 1.00 0.00 C ATOM 184 O ARG A 12 4.541 4.903 -0.988 1.00 0.00 O ATOM 185 CB ARG A 12 4.818 7.010 1.718 1.00 0.00 C ATOM 186 CG ARG A 12 6.307 6.708 1.674 1.00 0.00 C ATOM 187 CD ARG A 12 6.800 6.140 2.996 1.00 0.00 C ATOM 188 NE ARG A 12 8.256 6.020 3.034 1.00 0.00 N ATOM 189 CZ ARG A 12 8.949 5.767 4.141 1.00 0.00 C ATOM 190 NH1 ARG A 12 8.324 5.610 5.302 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.271 5.672 4.089 1.00 0.00 N ATOM 0 H ARG A 12 5.299 4.422 1.715 1.00 0.00 H new ATOM 0 HA ARG A 12 2.904 6.111 1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.630 7.943 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.519 7.167 2.754 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.512 5.998 0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.857 7.619 1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.468 6.782 3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.352 5.160 3.159 1.00 0.00 H new ATOM 0 HE ARG A 12 8.771 6.137 2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.308 5.683 5.348 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.860 5.416 6.148 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.756 5.793 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.802 5.478 4.938 1.00 0.00 H new ATOM 205 N VAL A 13 3.728 7.000 -1.043 1.00 0.00 N ATOM 206 CA VAL A 13 3.821 7.114 -2.493 1.00 0.00 C ATOM 207 C VAL A 13 5.275 7.173 -2.952 1.00 0.00 C ATOM 208 O VAL A 13 5.661 6.510 -3.915 1.00 0.00 O ATOM 209 CB VAL A 13 3.085 8.367 -3.010 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.600 8.285 -2.707 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.680 9.628 -2.406 1.00 0.00 C ATOM 0 H VAL A 13 3.360 7.830 -0.577 1.00 0.00 H new ATOM 0 HA VAL A 13 3.347 6.224 -2.906 1.00 0.00 H new ATOM 0 HB VAL A 13 3.212 8.409 -4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.102 9.180 -3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.178 7.405 -3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.452 8.211 -1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.146 10.500 -2.784 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.589 9.589 -1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.733 9.701 -2.679 1.00 0.00 H new ATOM 221 N TYR A 14 6.070 7.983 -2.264 1.00 0.00 N ATOM 222 CA TYR A 14 7.480 8.151 -2.601 1.00 0.00 C ATOM 223 C TYR A 14 8.364 7.157 -1.848 1.00 0.00 C ATOM 224 O TYR A 14 9.565 7.380 -1.693 1.00 0.00 O ATOM 225 CB TYR A 14 7.914 9.586 -2.294 1.00 0.00 C ATOM 226 CG TYR A 14 6.860 10.608 -2.657 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.566 10.890 -3.985 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.142 11.273 -1.671 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.591 11.810 -4.320 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.163 12.192 -1.997 1.00 0.00 C ATOM 231 CZ TYR A 14 4.892 12.457 -3.323 1.00 0.00 C ATOM 232 OH TYR A 14 3.918 13.371 -3.654 1.00 0.00 O ATOM 0 H TYR A 14 5.761 8.537 -1.465 1.00 0.00 H new ATOM 0 HA TYR A 14 7.600 7.952 -3.666 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.146 9.671 -1.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.831 9.808 -2.839 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.108 10.382 -4.769 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.353 11.068 -0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.378 12.021 -5.357 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.613 12.700 -1.218 1.00 0.00 H new ATOM 0 HH TYR A 14 3.520 13.736 -2.836 1.00 0.00 H new ATOM 242 N SER A 15 7.769 6.061 -1.385 1.00 0.00 N ATOM 243 CA SER A 15 8.514 5.042 -0.653 1.00 0.00 C ATOM 244 C SER A 15 9.560 4.385 -1.548 1.00 0.00 C ATOM 245 O SER A 15 9.681 4.721 -2.726 1.00 0.00 O ATOM 246 CB SER A 15 7.559 3.980 -0.101 1.00 0.00 C ATOM 247 OG SER A 15 7.823 3.719 1.266 1.00 0.00 O ATOM 0 H SER A 15 6.777 5.856 -1.503 1.00 0.00 H new ATOM 0 HA SER A 15 9.026 5.528 0.178 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.529 4.317 -0.218 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.661 3.060 -0.677 1.00 0.00 H new ATOM 0 HG SER A 15 7.199 3.039 1.596 1.00 0.00 H new ATOM 253 N GLY A 16 10.312 3.448 -0.982 1.00 0.00 N ATOM 254 CA GLY A 16 11.335 2.758 -1.743 1.00 0.00 C ATOM 255 C GLY A 16 10.750 1.782 -2.744 1.00 0.00 C ATOM 256 O GLY A 16 9.917 2.155 -3.571 1.00 0.00 O ATOM 0 H GLY A 16 10.231 3.154 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.949 3.490 -2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.993 2.222 -1.059 1.00 0.00 H new ATOM 260 N ARG A 17 11.183 0.529 -2.669 1.00 0.00 N ATOM 261 CA ARG A 17 10.694 -0.503 -3.575 1.00 0.00 C ATOM 262 C ARG A 17 9.203 -0.749 -3.363 1.00 0.00 C ATOM 263 O ARG A 17 8.621 -0.281 -2.384 1.00 0.00 O ATOM 264 CB ARG A 17 11.473 -1.804 -3.370 1.00 0.00 C ATOM 265 CG ARG A 17 11.786 -2.536 -4.665 1.00 0.00 C ATOM 266 CD ARG A 17 12.594 -3.797 -4.410 1.00 0.00 C ATOM 267 NE ARG A 17 11.870 -4.754 -3.577 1.00 0.00 N ATOM 268 CZ ARG A 17 10.892 -5.536 -4.027 1.00 0.00 C ATOM 269 NH1 ARG A 17 10.518 -5.478 -5.299 1.00 0.00 N ATOM 270 NH2 ARG A 17 10.286 -6.381 -3.203 1.00 0.00 N ATOM 0 H ARG A 17 11.871 0.203 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 17 10.845 -0.156 -4.597 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.407 -1.581 -2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.898 -2.463 -2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.856 -2.795 -5.172 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.340 -1.876 -5.332 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.847 -4.264 -5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.534 -3.533 -3.925 1.00 0.00 H new ATOM 0 HE ARG A 17 12.129 -4.827 -2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.981 -4.831 -5.938 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.768 -6.080 -5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.570 -6.431 -2.225 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.536 -6.980 -3.548 1.00 0.00 H new ATOM 284 N SER A 18 8.591 -1.482 -4.288 1.00 0.00 N ATOM 285 CA SER A 18 7.167 -1.786 -4.200 1.00 0.00 C ATOM 286 C SER A 18 6.906 -2.878 -3.168 1.00 0.00 C ATOM 287 O SER A 18 7.836 -3.407 -2.559 1.00 0.00 O ATOM 288 CB SER A 18 6.632 -2.222 -5.566 1.00 0.00 C ATOM 289 OG SER A 18 6.395 -1.102 -6.402 1.00 0.00 O ATOM 0 H SER A 18 9.058 -1.876 -5.105 1.00 0.00 H new ATOM 0 HA SER A 18 6.647 -0.881 -3.885 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.348 -2.891 -6.044 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.707 -2.784 -5.435 1.00 0.00 H new ATOM 0 HG SER A 18 6.055 -1.407 -7.269 1.00 0.00 H new ATOM 295 N CYS A 19 5.633 -3.211 -2.976 1.00 0.00 N ATOM 296 CA CYS A 19 5.250 -4.240 -2.017 1.00 0.00 C ATOM 297 C CYS A 19 5.673 -5.622 -2.504 1.00 0.00 C ATOM 298 O CYS A 19 6.311 -5.755 -3.548 1.00 0.00 O ATOM 299 CB CYS A 19 3.737 -4.212 -1.784 1.00 0.00 C ATOM 300 SG CYS A 19 3.213 -3.120 -0.423 1.00 0.00 S ATOM 0 H CYS A 19 4.851 -2.783 -3.471 1.00 0.00 H new ATOM 0 HA CYS A 19 5.761 -4.033 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.245 -3.892 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.394 -5.225 -1.575 1.00 0.00 H new ATOM 305 N CYS A 20 5.314 -6.648 -1.740 1.00 0.00 N ATOM 306 CA CYS A 20 5.656 -8.021 -2.094 1.00 0.00 C ATOM 307 C CYS A 20 4.970 -8.432 -3.394 1.00 0.00 C ATOM 308 O CYS A 20 4.060 -7.753 -3.868 1.00 0.00 O ATOM 309 CB CYS A 20 5.254 -8.976 -0.968 1.00 0.00 C ATOM 310 SG CYS A 20 6.024 -8.597 0.639 1.00 0.00 S ATOM 0 H CYS A 20 4.786 -6.555 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 20 6.735 -8.076 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.170 -8.951 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.521 -9.993 -1.256 1.00 0.00 H new ATOM 0 HG CYS A 20 5.621 -9.457 1.527 1.00 0.00 H new ATOM 315 N PHE A 21 5.414 -9.548 -3.964 1.00 0.00 N ATOM 316 CA PHE A 21 4.843 -10.047 -5.208 1.00 0.00 C ATOM 317 C PHE A 21 3.356 -10.343 -5.042 1.00 0.00 C ATOM 318 O PHE A 21 2.974 -11.291 -4.355 1.00 0.00 O ATOM 319 CB PHE A 21 5.579 -11.310 -5.661 1.00 0.00 C ATOM 320 CG PHE A 21 7.074 -11.168 -5.653 1.00 0.00 C ATOM 321 CD1 PHE A 21 7.736 -10.610 -6.734 1.00 0.00 C ATOM 322 CD2 PHE A 21 7.818 -11.594 -4.564 1.00 0.00 C ATOM 323 CE1 PHE A 21 9.112 -10.478 -6.730 1.00 0.00 C ATOM 324 CE2 PHE A 21 9.194 -11.465 -4.554 1.00 0.00 C ATOM 325 CZ PHE A 21 9.842 -10.907 -5.638 1.00 0.00 C ATOM 0 H PHE A 21 6.166 -10.122 -3.584 1.00 0.00 H new ATOM 0 HA PHE A 21 4.959 -9.275 -5.969 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.297 -12.138 -5.011 1.00 0.00 H new ATOM 0 HB3 PHE A 21 5.252 -11.570 -6.668 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.170 -10.274 -7.590 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.317 -12.032 -3.713 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.616 -10.040 -7.579 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.762 -11.800 -3.699 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.917 -10.806 -5.632 1.00 0.00 H new ATOM 335 N GLY A 22 2.520 -9.528 -5.677 1.00 0.00 N ATOM 336 CA GLY A 22 1.083 -9.720 -5.588 1.00 0.00 C ATOM 337 C GLY A 22 0.392 -8.636 -4.780 1.00 0.00 C ATOM 338 O GLY A 22 -0.835 -8.548 -4.776 1.00 0.00 O ATOM 0 H GLY A 22 2.811 -8.738 -6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.661 -9.742 -6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.878 -10.690 -5.135 1.00 0.00 H new ATOM 342 N TYR A 23 1.177 -7.809 -4.094 1.00 0.00 N ATOM 343 CA TYR A 23 0.624 -6.730 -3.282 1.00 0.00 C ATOM 344 C TYR A 23 1.143 -5.374 -3.749 1.00 0.00 C ATOM 345 O TYR A 23 2.293 -5.252 -4.172 1.00 0.00 O ATOM 346 CB TYR A 23 0.979 -6.939 -1.808 1.00 0.00 C ATOM 347 CG TYR A 23 0.257 -8.104 -1.167 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.556 -9.412 -1.523 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.723 -7.892 -0.205 1.00 0.00 C ATOM 350 CE1 TYR A 23 -0.101 -10.478 -0.937 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.383 -8.953 0.386 1.00 0.00 C ATOM 352 CZ TYR A 23 -1.070 -10.244 0.016 1.00 0.00 C ATOM 353 OH TYR A 23 -1.725 -11.303 0.600 1.00 0.00 O ATOM 0 H TYR A 23 2.195 -7.866 -4.084 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.460 -6.745 -3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.054 -7.097 -1.721 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.745 -6.029 -1.255 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.314 -9.600 -2.269 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.973 -6.882 0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.144 -11.490 -1.224 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.140 -8.772 1.134 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.376 -10.966 1.251 1.00 0.00 H new ATOM 363 N TYR A 24 0.293 -4.356 -3.665 1.00 0.00 N ATOM 364 CA TYR A 24 0.673 -3.008 -4.075 1.00 0.00 C ATOM 365 C TYR A 24 0.462 -2.013 -2.938 1.00 0.00 C ATOM 366 O TYR A 24 0.054 -2.388 -1.840 1.00 0.00 O ATOM 367 CB TYR A 24 -0.125 -2.574 -5.309 1.00 0.00 C ATOM 368 CG TYR A 24 -1.614 -2.838 -5.212 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.368 -2.327 -4.160 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.267 -3.589 -6.180 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.728 -2.563 -4.076 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.626 -3.827 -6.104 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.351 -3.312 -5.050 1.00 0.00 C ATOM 374 OH TYR A 24 -5.704 -3.548 -4.971 1.00 0.00 O ATOM 0 H TYR A 24 -0.662 -4.438 -3.317 1.00 0.00 H new ATOM 0 HA TYR A 24 1.733 -3.022 -4.330 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.033 -1.508 -5.474 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.268 -3.093 -6.183 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.883 -1.736 -3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.703 -3.994 -7.007 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.299 -2.162 -3.251 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.118 -4.413 -6.866 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.859 -4.434 -4.581 1.00 0.00 H new ATOM 384 N CYS A 25 0.741 -0.742 -3.211 1.00 0.00 N ATOM 385 CA CYS A 25 0.580 0.308 -2.211 1.00 0.00 C ATOM 386 C CYS A 25 -0.527 1.276 -2.614 1.00 0.00 C ATOM 387 O CYS A 25 -0.484 1.870 -3.691 1.00 0.00 O ATOM 388 CB CYS A 25 1.895 1.068 -2.024 1.00 0.00 C ATOM 389 SG CYS A 25 1.899 2.210 -0.605 1.00 0.00 S ATOM 0 H CYS A 25 1.079 -0.414 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 25 0.302 -0.162 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.704 0.348 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.108 1.633 -2.932 1.00 0.00 H new ATOM 394 N ARG A 26 -1.519 1.430 -1.741 1.00 0.00 N ATOM 395 CA ARG A 26 -2.639 2.326 -2.008 1.00 0.00 C ATOM 396 C ARG A 26 -2.653 3.489 -1.021 1.00 0.00 C ATOM 397 O ARG A 26 -2.187 3.362 0.111 1.00 0.00 O ATOM 398 CB ARG A 26 -3.961 1.560 -1.928 1.00 0.00 C ATOM 399 CG ARG A 26 -4.024 0.358 -2.855 1.00 0.00 C ATOM 400 CD ARG A 26 -4.555 0.739 -4.229 1.00 0.00 C ATOM 401 NE ARG A 26 -5.968 1.107 -4.187 1.00 0.00 N ATOM 402 CZ ARG A 26 -6.748 1.175 -5.264 1.00 0.00 C ATOM 403 NH1 ARG A 26 -6.257 0.902 -6.466 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.023 1.517 -5.138 1.00 0.00 N ATOM 0 H ARG A 26 -1.570 0.947 -0.844 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.519 2.728 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.116 1.226 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.779 2.238 -2.170 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.030 -0.077 -2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.664 -0.408 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.975 1.573 -4.623 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.418 -0.097 -4.915 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.381 1.324 -3.280 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.277 0.638 -6.569 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.860 0.956 -7.287 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.406 1.728 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.621 1.569 -5.963 1.00 0.00 H new ATOM 418 N ARG A 27 -3.191 4.623 -1.459 1.00 0.00 N ATOM 419 CA ARG A 27 -3.267 5.809 -0.615 1.00 0.00 C ATOM 420 C ARG A 27 -4.394 5.682 0.404 1.00 0.00 C ATOM 421 O ARG A 27 -5.304 4.868 0.239 1.00 0.00 O ATOM 422 CB ARG A 27 -3.476 7.058 -1.473 1.00 0.00 C ATOM 423 CG ARG A 27 -2.211 7.541 -2.163 1.00 0.00 C ATOM 424 CD ARG A 27 -2.525 8.514 -3.288 1.00 0.00 C ATOM 425 NE ARG A 27 -1.530 8.455 -4.356 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.534 7.542 -5.325 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.475 6.607 -5.364 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.593 7.563 -6.259 1.00 0.00 N ATOM 0 H ARG A 27 -3.581 4.745 -2.394 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.324 5.901 -0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.234 6.847 -2.228 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.866 7.859 -0.845 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.560 8.024 -1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.664 6.687 -2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.510 8.289 -3.697 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.569 9.527 -2.889 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.788 9.155 -4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.202 6.585 -4.649 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.472 5.911 -6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.134 8.278 -6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.596 6.864 -7.002 1.00 0.00 H new ATOM 442 N ASP A 28 -4.328 6.489 1.457 1.00 0.00 N ATOM 443 CA ASP A 28 -5.344 6.467 2.504 1.00 0.00 C ATOM 444 C ASP A 28 -6.604 7.200 2.058 1.00 0.00 C ATOM 445 O ASP A 28 -7.706 6.652 2.112 1.00 0.00 O ATOM 446 CB ASP A 28 -4.798 7.102 3.784 1.00 0.00 C ATOM 447 CG ASP A 28 -3.923 6.149 4.574 1.00 0.00 C ATOM 448 OD1 ASP A 28 -4.269 4.952 4.651 1.00 0.00 O ATOM 449 OD2 ASP A 28 -2.892 6.600 5.116 1.00 0.00 O ATOM 0 H ASP A 28 -3.581 7.167 1.609 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.603 5.427 2.702 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.223 7.992 3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.630 7.429 4.408 1.00 0.00 H new ATOM 454 N PHE A 29 -6.436 8.442 1.618 1.00 0.00 N ATOM 455 CA PHE A 29 -7.561 9.252 1.165 1.00 0.00 C ATOM 456 C PHE A 29 -7.094 10.335 0.195 1.00 0.00 C ATOM 457 O PHE A 29 -5.910 10.671 0.151 1.00 0.00 O ATOM 458 CB PHE A 29 -8.275 9.892 2.359 1.00 0.00 C ATOM 459 CG PHE A 29 -7.346 10.356 3.447 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.964 9.495 4.464 1.00 0.00 C ATOM 461 CD2 PHE A 29 -6.857 11.651 3.452 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.112 9.918 5.466 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.003 12.081 4.450 1.00 0.00 C ATOM 464 CZ PHE A 29 -5.631 11.214 5.459 1.00 0.00 C ATOM 0 H PHE A 29 -5.531 8.910 1.565 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.260 8.598 0.644 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.860 10.742 2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.978 9.172 2.778 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.337 8.481 4.473 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.146 12.334 2.667 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.822 9.238 6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.627 13.093 4.441 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.965 11.548 6.241 1.00 0.00 H new ATOM 474 N PRO A 30 -8.022 10.898 -0.600 1.00 0.00 N ATOM 475 CA PRO A 30 -7.701 11.948 -1.571 1.00 0.00 C ATOM 476 C PRO A 30 -6.928 13.101 -0.939 1.00 0.00 C ATOM 477 O PRO A 30 -7.504 13.946 -0.254 1.00 0.00 O ATOM 478 CB PRO A 30 -9.075 12.428 -2.067 1.00 0.00 C ATOM 479 CG PRO A 30 -10.074 11.829 -1.131 1.00 0.00 C ATOM 480 CD PRO A 30 -9.452 10.565 -0.616 1.00 0.00 C ATOM 0 HA PRO A 30 -7.060 11.576 -2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.135 13.516 -2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.256 12.105 -3.092 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.302 12.513 -0.313 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.013 11.621 -1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.820 10.307 0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.663 9.715 -1.265 1.00 0.00 H new ATOM 488 N GLY A 31 -5.621 13.128 -1.176 1.00 0.00 N ATOM 489 CA GLY A 31 -4.787 14.179 -0.624 1.00 0.00 C ATOM 490 C GLY A 31 -3.851 13.672 0.457 1.00 0.00 C ATOM 491 O GLY A 31 -3.415 14.437 1.318 1.00 0.00 O ATOM 0 H GLY A 31 -5.124 12.440 -1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.201 14.631 -1.424 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.422 14.963 -0.212 1.00 0.00 H new ATOM 495 N SER A 32 -3.543 12.380 0.413 1.00 0.00 N ATOM 496 CA SER A 32 -2.653 11.772 1.395 1.00 0.00 C ATOM 497 C SER A 32 -1.320 11.392 0.760 1.00 0.00 C ATOM 498 O SER A 32 -1.258 11.049 -0.421 1.00 0.00 O ATOM 499 CB SER A 32 -3.309 10.534 2.012 1.00 0.00 C ATOM 500 OG SER A 32 -3.867 10.831 3.280 1.00 0.00 O ATOM 0 H SER A 32 -3.897 11.734 -0.292 1.00 0.00 H new ATOM 0 HA SER A 32 -2.465 12.504 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.088 10.162 1.347 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.570 9.739 2.114 1.00 0.00 H new ATOM 0 HG SER A 32 -4.802 11.104 3.170 1.00 0.00 H new ATOM 506 N ILE A 33 -0.254 11.451 1.552 1.00 0.00 N ATOM 507 CA ILE A 33 1.076 11.110 1.067 1.00 0.00 C ATOM 508 C ILE A 33 1.446 9.679 1.452 1.00 0.00 C ATOM 509 O ILE A 33 2.185 9.005 0.735 1.00 0.00 O ATOM 510 CB ILE A 33 2.141 12.084 1.615 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.537 11.695 1.117 1.00 0.00 C ATOM 512 CG2 ILE A 33 2.103 12.119 3.137 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.597 12.729 1.424 1.00 0.00 C ATOM 0 H ILE A 33 -0.287 11.732 2.532 1.00 0.00 H new ATOM 0 HA ILE A 33 1.054 11.193 -0.020 1.00 0.00 H new ATOM 0 HB ILE A 33 1.913 13.084 1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.824 10.746 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.498 11.535 0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.861 12.811 3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.119 12.449 3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.302 11.122 3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.559 12.388 1.043 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.333 13.673 0.948 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.664 12.872 2.502 1.00 0.00 H new ATOM 525 N PHE A 34 0.926 9.222 2.587 1.00 0.00 N ATOM 526 CA PHE A 34 1.197 7.871 3.065 1.00 0.00 C ATOM 527 C PHE A 34 -0.044 6.992 2.948 1.00 0.00 C ATOM 528 O PHE A 34 -1.171 7.487 2.960 1.00 0.00 O ATOM 529 CB PHE A 34 1.677 7.902 4.519 1.00 0.00 C ATOM 530 CG PHE A 34 3.131 8.248 4.671 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.695 9.281 3.938 1.00 0.00 C ATOM 532 CD2 PHE A 34 3.936 7.538 5.548 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.033 9.597 4.077 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.274 7.850 5.691 1.00 0.00 C ATOM 535 CZ PHE A 34 5.823 8.882 4.955 1.00 0.00 C ATOM 0 H PHE A 34 0.314 9.768 3.193 1.00 0.00 H new ATOM 0 HA PHE A 34 1.983 7.447 2.441 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.081 8.627 5.073 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.496 6.927 4.972 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.082 9.845 3.251 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.512 6.731 6.127 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.461 10.403 3.499 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.890 7.288 6.377 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.868 9.129 5.066 1.00 0.00 H new ATOM 545 N GLY A 35 0.170 5.685 2.834 1.00 0.00 N ATOM 546 CA GLY A 35 -0.939 4.758 2.715 1.00 0.00 C ATOM 547 C GLY A 35 -0.624 3.398 3.305 1.00 0.00 C ATOM 548 O GLY A 35 0.211 3.280 4.203 1.00 0.00 O ATOM 0 H GLY A 35 1.093 5.252 2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.812 5.175 3.217 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.201 4.642 1.663 1.00 0.00 H new ATOM 552 N THR A 36 -1.295 2.367 2.800 1.00 0.00 N ATOM 553 CA THR A 36 -1.083 1.008 3.282 1.00 0.00 C ATOM 554 C THR A 36 -0.890 0.042 2.117 1.00 0.00 C ATOM 555 O THR A 36 -1.144 0.388 0.962 1.00 0.00 O ATOM 556 CB THR A 36 -2.264 0.559 4.143 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.720 1.620 4.962 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.936 -0.610 5.045 1.00 0.00 C ATOM 0 H THR A 36 -1.990 2.448 2.057 1.00 0.00 H new ATOM 0 HA THR A 36 -0.178 1.002 3.889 1.00 0.00 H new ATOM 0 HB THR A 36 -3.034 0.247 3.437 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.477 1.313 5.504 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.817 -0.878 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.629 -1.462 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.125 -0.333 5.719 1.00 0.00 H new ATOM 566 N CYS A 37 -0.440 -1.169 2.427 1.00 0.00 N ATOM 567 CA CYS A 37 -0.213 -2.185 1.406 1.00 0.00 C ATOM 568 C CYS A 37 -1.400 -3.139 1.311 1.00 0.00 C ATOM 569 O CYS A 37 -1.889 -3.639 2.324 1.00 0.00 O ATOM 570 CB CYS A 37 1.063 -2.971 1.713 1.00 0.00 C ATOM 571 SG CYS A 37 1.602 -4.070 0.365 1.00 0.00 S ATOM 0 H CYS A 37 -0.225 -1.471 3.377 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.099 -1.679 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.865 -2.268 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.902 -3.567 2.611 1.00 0.00 H new ATOM 576 N SER A 38 -1.858 -3.384 0.088 1.00 0.00 N ATOM 577 CA SER A 38 -2.987 -4.279 -0.140 1.00 0.00 C ATOM 578 C SER A 38 -2.656 -5.310 -1.214 1.00 0.00 C ATOM 579 O SER A 38 -1.696 -5.149 -1.968 1.00 0.00 O ATOM 580 CB SER A 38 -4.224 -3.477 -0.550 1.00 0.00 C ATOM 581 OG SER A 38 -4.653 -2.627 0.499 1.00 0.00 O ATOM 0 H SER A 38 -1.465 -2.976 -0.760 1.00 0.00 H new ATOM 0 HA SER A 38 -3.195 -4.806 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.998 -2.882 -1.435 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.030 -4.159 -0.822 1.00 0.00 H new ATOM 0 HG SER A 38 -5.444 -2.125 0.211 1.00 0.00 H new ATOM 587 N ARG A 39 -3.458 -6.369 -1.279 1.00 0.00 N ATOM 588 CA ARG A 39 -3.249 -7.426 -2.261 1.00 0.00 C ATOM 589 C ARG A 39 -3.787 -7.014 -3.627 1.00 0.00 C ATOM 590 O ARG A 39 -4.677 -6.170 -3.727 1.00 0.00 O ATOM 591 CB ARG A 39 -3.927 -8.719 -1.804 1.00 0.00 C ATOM 592 CG ARG A 39 -5.439 -8.609 -1.694 1.00 0.00 C ATOM 593 CD ARG A 39 -6.025 -9.766 -0.902 1.00 0.00 C ATOM 594 NE ARG A 39 -7.342 -9.445 -0.357 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.913 -10.112 0.644 1.00 0.00 C ATOM 596 NH1 ARG A 39 -7.287 -11.136 1.210 1.00 0.00 N ATOM 597 NH2 ARG A 39 -9.112 -9.754 1.080 1.00 0.00 N ATOM 0 H ARG A 39 -4.258 -6.517 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.176 -7.597 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.679 -9.516 -2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.521 -9.009 -0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.702 -7.667 -1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.877 -8.591 -2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.103 -10.643 -1.545 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.349 -10.027 -0.087 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.854 -8.664 -0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.364 -11.416 0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.729 -11.643 1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.598 -8.967 0.649 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.549 -10.265 1.847 1.00 0.00 H new ATOM 611 N ARG A 40 -3.239 -7.615 -4.679 1.00 0.00 N ATOM 612 CA ARG A 40 -3.664 -7.309 -6.040 1.00 0.00 C ATOM 613 C ARG A 40 -4.992 -7.987 -6.361 1.00 0.00 C ATOM 614 O ARG A 40 -5.290 -9.065 -5.848 1.00 0.00 O ATOM 615 CB ARG A 40 -2.595 -7.753 -7.042 1.00 0.00 C ATOM 616 CG ARG A 40 -1.571 -6.675 -7.354 1.00 0.00 C ATOM 617 CD ARG A 40 -0.334 -7.256 -8.020 1.00 0.00 C ATOM 618 NE ARG A 40 -0.653 -7.919 -9.283 1.00 0.00 N ATOM 619 CZ ARG A 40 -0.857 -7.273 -10.428 1.00 0.00 C ATOM 620 NH1 ARG A 40 -0.776 -5.949 -10.475 1.00 0.00 N ATOM 621 NH2 ARG A 40 -1.143 -7.953 -11.530 1.00 0.00 N ATOM 0 H ARG A 40 -2.501 -8.316 -4.615 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.800 -6.230 -6.118 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.080 -8.629 -6.647 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.081 -8.060 -7.968 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.018 -5.925 -8.006 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.285 -6.167 -6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.388 -6.460 -8.201 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.140 -7.969 -7.346 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.723 -8.937 -9.287 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.556 -5.421 -9.630 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.933 -5.459 -11.356 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.206 -8.971 -11.499 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.300 -7.458 -12.408 1.00 0.00 H new