USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 TYR OH : rot -59:sc= 1.19 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc=-0.000714 (180deg=-0.126) USER MOD Single : A 10 HIS : no HD1:sc= -0.365 X(o=-0.37,f=-0.0023) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.678 7.719 3.012 1.00 0.00 N ATOM 30 CA LEU A 3 3.920 6.714 4.040 1.00 0.00 C ATOM 31 C LEU A 3 3.603 5.322 3.508 1.00 0.00 C ATOM 32 O LEU A 3 2.540 4.770 3.788 1.00 0.00 O ATOM 33 CB LEU A 3 3.082 7.007 5.290 1.00 0.00 C ATOM 34 CG LEU A 3 3.360 6.095 6.490 1.00 0.00 C ATOM 35 CD1 LEU A 3 4.804 6.234 6.949 1.00 0.00 C ATOM 36 CD2 LEU A 3 2.405 6.413 7.630 1.00 0.00 C ATOM 0 HA LEU A 3 4.974 6.752 4.314 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.256 8.040 5.591 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.027 6.925 5.028 1.00 0.00 H new ATOM 0 HG LEU A 3 3.199 5.062 6.181 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.980 5.578 7.802 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.473 5.957 6.134 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.995 7.267 7.240 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.615 5.757 8.475 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.536 7.451 7.936 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.378 6.259 7.298 1.00 0.00 H new ATOM 48 N CYS A 4 4.524 4.778 2.727 1.00 0.00 N ATOM 49 CA CYS A 4 4.359 3.459 2.134 1.00 0.00 C ATOM 50 C CYS A 4 4.091 2.404 3.204 1.00 0.00 C ATOM 51 O CYS A 4 4.683 2.436 4.285 1.00 0.00 O ATOM 52 CB CYS A 4 5.602 3.085 1.333 1.00 0.00 C ATOM 53 SG CYS A 4 5.980 4.228 -0.038 1.00 0.00 S ATOM 0 H CYS A 4 5.403 5.236 2.487 1.00 0.00 H new ATOM 0 HA CYS A 4 3.498 3.494 1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.458 3.049 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.472 2.081 0.929 1.00 0.00 H new ATOM 58 N TYR A 5 3.197 1.475 2.897 1.00 0.00 N ATOM 59 CA TYR A 5 2.843 0.419 3.826 1.00 0.00 C ATOM 60 C TYR A 5 2.322 -0.785 3.063 1.00 0.00 C ATOM 61 O TYR A 5 1.829 -0.651 1.942 1.00 0.00 O ATOM 62 CB TYR A 5 1.798 0.918 4.844 1.00 0.00 C ATOM 63 CG TYR A 5 0.443 1.285 4.256 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.496 0.305 3.949 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.095 2.614 4.036 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.734 0.636 3.434 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.147 2.952 3.525 1.00 0.00 C ATOM 68 CZ TYR A 5 -2.056 1.959 3.225 1.00 0.00 C ATOM 69 OH TYR A 5 -3.295 2.289 2.720 1.00 0.00 O ATOM 0 H TYR A 5 2.703 1.434 2.006 1.00 0.00 H new ATOM 0 HA TYR A 5 3.734 0.123 4.380 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.651 0.145 5.598 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.202 1.791 5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.252 -0.734 4.117 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.805 3.394 4.267 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.447 -0.139 3.196 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.403 3.989 3.362 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.419 1.858 1.849 1.00 0.00 H new ATOM 79 N CYS A 6 2.444 -1.959 3.656 1.00 0.00 N ATOM 80 CA CYS A 6 1.982 -3.173 3.010 1.00 0.00 C ATOM 81 C CYS A 6 0.469 -3.307 3.139 1.00 0.00 C ATOM 82 O CYS A 6 -0.054 -3.633 4.211 1.00 0.00 O ATOM 83 CB CYS A 6 2.680 -4.395 3.606 1.00 0.00 C ATOM 84 SG CYS A 6 4.474 -4.447 3.285 1.00 0.00 S ATOM 0 H CYS A 6 2.857 -2.097 4.579 1.00 0.00 H new ATOM 0 HA CYS A 6 2.232 -3.115 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.513 -4.408 4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.222 -5.297 3.201 1.00 0.00 H new ATOM 89 N GLY A 7 -0.221 -3.056 2.034 1.00 0.00 N ATOM 90 CA GLY A 7 -1.661 -3.153 2.004 1.00 0.00 C ATOM 91 C GLY A 7 -2.122 -4.591 2.088 1.00 0.00 C ATOM 92 O GLY A 7 -1.509 -5.484 1.495 1.00 0.00 O ATOM 0 H GLY A 7 0.202 -2.783 1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.082 -2.586 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.038 -2.702 1.086 1.00 0.00 H new ATOM 96 N LYS A 8 -3.194 -4.818 2.827 1.00 0.00 N ATOM 97 CA LYS A 8 -3.733 -6.154 2.990 1.00 0.00 C ATOM 98 C LYS A 8 -4.617 -6.504 1.803 1.00 0.00 C ATOM 99 O LYS A 8 -5.642 -5.861 1.568 1.00 0.00 O ATOM 100 CB LYS A 8 -4.525 -6.249 4.296 1.00 0.00 C ATOM 101 CG LYS A 8 -3.737 -5.790 5.514 1.00 0.00 C ATOM 102 CD LYS A 8 -4.552 -5.915 6.790 1.00 0.00 C ATOM 103 CE LYS A 8 -3.822 -5.316 7.983 1.00 0.00 C ATOM 104 NZ LYS A 8 -2.496 -5.952 8.210 1.00 0.00 N ATOM 0 H LYS A 8 -3.709 -4.091 3.324 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.910 -6.867 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.429 -5.646 4.209 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.843 -7.281 4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.827 -6.383 5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.429 -4.753 5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.511 -5.413 6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.766 -6.966 6.984 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.687 -4.246 7.824 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.435 -5.431 8.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.088 -5.597 9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.612 -6.984 8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.860 -5.720 7.420 1.00 0.00 H new ATOM 118 N GLY A 9 -4.209 -7.515 1.052 1.00 0.00 N ATOM 119 CA GLY A 9 -4.962 -7.934 -0.112 1.00 0.00 C ATOM 120 C GLY A 9 -4.742 -7.030 -1.312 1.00 0.00 C ATOM 121 O GLY A 9 -4.609 -7.511 -2.435 1.00 0.00 O ATOM 0 H GLY A 9 -3.363 -8.057 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.679 -8.954 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.024 -7.951 0.135 1.00 0.00 H new ATOM 125 N HIS A 10 -4.710 -5.721 -1.075 1.00 0.00 N ATOM 126 CA HIS A 10 -4.513 -4.740 -2.141 1.00 0.00 C ATOM 127 C HIS A 10 -4.452 -3.329 -1.572 1.00 0.00 C ATOM 128 O HIS A 10 -4.837 -3.099 -0.425 1.00 0.00 O ATOM 129 CB HIS A 10 -5.631 -4.823 -3.200 1.00 0.00 C ATOM 130 CG HIS A 10 -7.032 -4.631 -2.677 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.139 -4.607 -3.500 1.00 0.00 N ATOM 132 CD2 HIS A 10 -7.508 -4.474 -1.414 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.227 -4.443 -2.770 1.00 0.00 C ATOM 134 NE2 HIS A 10 -8.874 -4.360 -1.502 1.00 0.00 N ATOM 0 H HIS A 10 -4.819 -5.312 -0.147 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.564 -4.974 -2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.440 -4.070 -3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.574 -5.796 -3.689 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.921 -4.444 -0.508 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -10.237 -4.386 -3.148 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.511 -4.232 -0.716 1.00 0.00 H new ATOM 143 N CYS A 11 -3.979 -2.396 -2.385 1.00 0.00 N ATOM 144 CA CYS A 11 -3.873 -0.999 -1.981 1.00 0.00 C ATOM 145 C CYS A 11 -5.240 -0.322 -2.056 1.00 0.00 C ATOM 146 O CYS A 11 -6.182 -0.864 -2.646 1.00 0.00 O ATOM 147 CB CYS A 11 -2.880 -0.265 -2.892 1.00 0.00 C ATOM 148 SG CYS A 11 -1.343 -1.191 -3.203 1.00 0.00 S ATOM 0 H CYS A 11 -3.660 -2.582 -3.336 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.514 -0.958 -0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.364 -0.053 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.629 0.695 -2.441 1.00 0.00 H new ATOM 153 N LYS A 12 -5.345 0.854 -1.459 1.00 0.00 N ATOM 154 CA LYS A 12 -6.586 1.611 -1.457 1.00 0.00 C ATOM 155 C LYS A 12 -6.762 2.310 -2.802 1.00 0.00 C ATOM 156 O LYS A 12 -5.778 2.739 -3.413 1.00 0.00 O ATOM 157 CB LYS A 12 -6.565 2.654 -0.337 1.00 0.00 C ATOM 158 CG LYS A 12 -7.935 2.971 0.240 1.00 0.00 C ATOM 159 CD LYS A 12 -8.373 1.912 1.244 1.00 0.00 C ATOM 160 CE LYS A 12 -7.396 1.815 2.410 1.00 0.00 C ATOM 161 NZ LYS A 12 -7.789 0.765 3.389 1.00 0.00 N ATOM 0 H LYS A 12 -4.577 1.309 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.418 0.927 -1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.918 2.298 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.122 3.573 -0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.910 3.947 0.725 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.666 3.034 -0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.367 2.153 1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.446 0.945 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.398 1.598 2.028 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.341 2.779 2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.096 0.736 4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.730 0.984 3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.816 -0.160 2.914 1.00 0.00 H new ATOM 175 N ARG A 13 -8.012 2.423 -3.253 1.00 0.00 N ATOM 176 CA ARG A 13 -8.325 3.077 -4.524 1.00 0.00 C ATOM 177 C ARG A 13 -8.047 4.579 -4.432 1.00 0.00 C ATOM 178 O ARG A 13 -8.959 5.402 -4.386 1.00 0.00 O ATOM 179 CB ARG A 13 -9.788 2.815 -4.916 1.00 0.00 C ATOM 180 CG ARG A 13 -10.174 3.379 -6.277 1.00 0.00 C ATOM 181 CD ARG A 13 -9.316 2.797 -7.393 1.00 0.00 C ATOM 182 NE ARG A 13 -9.609 3.405 -8.694 1.00 0.00 N ATOM 183 CZ ARG A 13 -10.749 3.235 -9.373 1.00 0.00 C ATOM 184 NH1 ARG A 13 -11.700 2.432 -8.902 1.00 0.00 N ATOM 185 NH2 ARG A 13 -10.929 3.862 -10.532 1.00 0.00 N ATOM 0 H ARG A 13 -8.828 2.068 -2.754 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.684 2.658 -5.300 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.967 1.740 -4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.440 3.247 -4.157 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.224 3.164 -6.475 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.068 4.464 -6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.263 2.946 -7.154 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.481 1.721 -7.452 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.893 4.000 -9.111 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.562 1.942 -8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.567 2.307 -9.425 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.199 4.471 -10.901 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.797 3.734 -11.052 1.00 0.00 H new ATOM 199 N GLY A 14 -6.769 4.908 -4.382 1.00 0.00 N ATOM 200 CA GLY A 14 -6.338 6.279 -4.274 1.00 0.00 C ATOM 201 C GLY A 14 -4.831 6.368 -4.164 1.00 0.00 C ATOM 202 O GLY A 14 -4.228 7.348 -4.599 1.00 0.00 O ATOM 0 H GLY A 14 -6.007 4.231 -4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.676 6.840 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.798 6.740 -3.400 1.00 0.00 H new ATOM 206 N GLU A 15 -4.219 5.336 -3.585 1.00 0.00 N ATOM 207 CA GLU A 15 -2.769 5.308 -3.432 1.00 0.00 C ATOM 208 C GLU A 15 -2.105 4.655 -4.640 1.00 0.00 C ATOM 209 O GLU A 15 -2.784 4.227 -5.574 1.00 0.00 O ATOM 210 CB GLU A 15 -2.368 4.600 -2.135 1.00 0.00 C ATOM 211 CG GLU A 15 -2.940 3.212 -1.961 1.00 0.00 C ATOM 212 CD GLU A 15 -2.594 2.638 -0.604 1.00 0.00 C ATOM 213 OE1 GLU A 15 -1.411 2.694 -0.221 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.506 2.125 0.078 1.00 0.00 O ATOM 0 H GLU A 15 -4.701 4.516 -3.218 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.418 6.338 -3.373 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.281 4.536 -2.095 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.682 5.214 -1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.023 3.246 -2.078 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.555 2.558 -2.743 1.00 0.00 H new ATOM 221 N ARG A 16 -0.779 4.589 -4.630 1.00 0.00 N ATOM 222 CA ARG A 16 -0.049 3.997 -5.741 1.00 0.00 C ATOM 223 C ARG A 16 0.592 2.677 -5.343 1.00 0.00 C ATOM 224 O ARG A 16 1.222 2.569 -4.289 1.00 0.00 O ATOM 225 CB ARG A 16 1.023 4.960 -6.263 1.00 0.00 C ATOM 226 CG ARG A 16 1.795 4.408 -7.452 1.00 0.00 C ATOM 227 CD ARG A 16 2.825 5.393 -7.978 1.00 0.00 C ATOM 228 NE ARG A 16 3.570 4.837 -9.110 1.00 0.00 N ATOM 229 CZ ARG A 16 4.478 5.511 -9.821 1.00 0.00 C ATOM 230 NH1 ARG A 16 4.761 6.775 -9.524 1.00 0.00 N ATOM 231 NH2 ARG A 16 5.109 4.913 -10.829 1.00 0.00 N ATOM 0 H ARG A 16 -0.192 4.935 -3.871 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.769 3.803 -6.536 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.550 5.900 -6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.722 5.187 -5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.295 3.484 -7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.097 4.155 -8.250 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.327 6.313 -8.285 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.518 5.657 -7.179 1.00 0.00 H new ATOM 0 HE ARG A 16 3.383 3.870 -9.373 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.284 7.236 -8.749 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.455 7.284 -10.071 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.899 3.941 -11.058 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.803 5.426 -11.373 1.00 0.00 H new ATOM 245 N VAL A 17 0.434 1.684 -6.207 1.00 0.00 N ATOM 246 CA VAL A 17 1.000 0.364 -5.982 1.00 0.00 C ATOM 247 C VAL A 17 2.506 0.371 -6.232 1.00 0.00 C ATOM 248 O VAL A 17 3.002 1.095 -7.101 1.00 0.00 O ATOM 249 CB VAL A 17 0.337 -0.701 -6.887 1.00 0.00 C ATOM 250 CG1 VAL A 17 -1.151 -0.802 -6.596 1.00 0.00 C ATOM 251 CG2 VAL A 17 0.570 -0.390 -8.360 1.00 0.00 C ATOM 0 H VAL A 17 -0.088 1.771 -7.079 1.00 0.00 H new ATOM 0 HA VAL A 17 0.806 0.106 -4.941 1.00 0.00 H new ATOM 0 HB VAL A 17 0.800 -1.663 -6.665 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.598 -1.557 -7.243 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.300 -1.084 -5.554 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.624 0.162 -6.782 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.093 -1.155 -8.973 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.143 0.584 -8.598 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.641 -0.377 -8.564 1.00 0.00 H new ATOM 261 N ARG A 18 3.224 -0.431 -5.468 1.00 0.00 N ATOM 262 CA ARG A 18 4.669 -0.531 -5.605 1.00 0.00 C ATOM 263 C ARG A 18 5.071 -1.956 -5.956 1.00 0.00 C ATOM 264 O ARG A 18 5.938 -2.177 -6.798 1.00 0.00 O ATOM 265 CB ARG A 18 5.362 -0.106 -4.315 1.00 0.00 C ATOM 266 CG ARG A 18 5.420 1.394 -4.104 1.00 0.00 C ATOM 267 CD ARG A 18 6.399 2.057 -5.064 1.00 0.00 C ATOM 268 NE ARG A 18 6.726 3.429 -4.660 1.00 0.00 N ATOM 269 CZ ARG A 18 7.437 3.743 -3.569 1.00 0.00 C ATOM 270 NH1 ARG A 18 7.965 2.787 -2.811 1.00 0.00 N ATOM 271 NH2 ARG A 18 7.630 5.018 -3.243 1.00 0.00 N ATOM 0 H ARG A 18 2.829 -1.027 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 18 4.980 0.136 -6.409 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.843 -0.560 -3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.378 -0.501 -4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.427 1.821 -4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.716 1.606 -3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.314 1.466 -5.113 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.972 2.067 -6.067 1.00 0.00 H new ATOM 0 HE ARG A 18 6.391 4.192 -5.247 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.830 1.807 -3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.505 3.034 -1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.236 5.758 -3.824 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.172 5.256 -2.412 1.00 0.00 H new ATOM 285 N GLY A 19 4.433 -2.916 -5.303 1.00 0.00 N ATOM 286 CA GLY A 19 4.727 -4.312 -5.552 1.00 0.00 C ATOM 287 C GLY A 19 4.021 -5.213 -4.564 1.00 0.00 C ATOM 288 O GLY A 19 2.889 -4.939 -4.177 1.00 0.00 O ATOM 0 H GLY A 19 3.712 -2.751 -4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.423 -4.573 -6.566 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.803 -4.475 -5.490 1.00 0.00 H new ATOM 292 N THR A 20 4.684 -6.277 -4.141 1.00 0.00 N ATOM 293 CA THR A 20 4.101 -7.205 -3.187 1.00 0.00 C ATOM 294 C THR A 20 5.028 -7.422 -1.999 1.00 0.00 C ATOM 295 O THR A 20 6.242 -7.531 -2.163 1.00 0.00 O ATOM 296 CB THR A 20 3.802 -8.567 -3.840 1.00 0.00 C ATOM 297 OG1 THR A 20 4.941 -9.001 -4.598 1.00 0.00 O ATOM 298 CG2 THR A 20 2.580 -8.487 -4.744 1.00 0.00 C ATOM 0 H THR A 20 5.627 -6.519 -4.444 1.00 0.00 H new ATOM 0 HA THR A 20 3.167 -6.760 -2.843 1.00 0.00 H new ATOM 0 HB THR A 20 3.592 -9.287 -3.049 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.748 -9.869 -5.011 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.394 -9.463 -5.191 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.713 -8.185 -4.157 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.758 -7.755 -5.532 1.00 0.00 H new ATOM 306 N CYS A 21 4.450 -7.495 -0.809 1.00 0.00 N ATOM 307 CA CYS A 21 5.225 -7.717 0.404 1.00 0.00 C ATOM 308 C CYS A 21 5.282 -9.204 0.724 1.00 0.00 C ATOM 309 O CYS A 21 6.305 -9.718 1.169 1.00 0.00 O ATOM 310 CB CYS A 21 4.623 -6.953 1.586 1.00 0.00 C ATOM 311 SG CYS A 21 4.602 -5.143 1.381 1.00 0.00 S ATOM 0 H CYS A 21 3.446 -7.404 -0.657 1.00 0.00 H new ATOM 0 HA CYS A 21 6.236 -7.347 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.602 -7.300 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.187 -7.198 2.486 1.00 0.00 H new ATOM 316 N GLY A 22 4.172 -9.891 0.489 1.00 0.00 N ATOM 317 CA GLY A 22 4.110 -11.311 0.750 1.00 0.00 C ATOM 318 C GLY A 22 2.717 -11.863 0.551 1.00 0.00 C ATOM 319 O GLY A 22 1.922 -11.298 -0.207 1.00 0.00 O ATOM 0 H GLY A 22 3.311 -9.486 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.804 -11.832 0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.435 -11.506 1.772 1.00 0.00 H new ATOM 323 N ILE A 23 2.413 -12.957 1.235 1.00 0.00 N ATOM 324 CA ILE A 23 1.104 -13.585 1.128 1.00 0.00 C ATOM 325 C ILE A 23 -0.001 -12.642 1.596 1.00 0.00 C ATOM 326 O ILE A 23 -0.053 -12.253 2.763 1.00 0.00 O ATOM 327 CB ILE A 23 1.034 -14.908 1.927 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.564 -14.714 3.354 1.00 0.00 C ATOM 329 CG2 ILE A 23 1.816 -15.998 1.205 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.438 -15.946 4.227 1.00 0.00 C ATOM 0 H ILE A 23 3.056 -13.429 1.871 1.00 0.00 H new ATOM 0 HA ILE A 23 0.951 -13.813 0.073 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.009 -15.215 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.613 -14.421 3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.024 -13.891 3.823 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.760 -16.925 1.776 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.390 -16.156 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.858 -15.694 1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.834 -15.731 5.220 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.388 -16.229 4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.001 -16.766 3.782 1.00 0.00 H new ATOM 342 N ARG A 24 -0.879 -12.283 0.661 1.00 0.00 N ATOM 343 CA ARG A 24 -2.003 -11.388 0.929 1.00 0.00 C ATOM 344 C ARG A 24 -1.519 -9.983 1.329 1.00 0.00 C ATOM 345 O ARG A 24 -2.239 -9.225 1.983 1.00 0.00 O ATOM 346 CB ARG A 24 -2.906 -12.001 2.016 1.00 0.00 C ATOM 347 CG ARG A 24 -4.221 -11.270 2.242 1.00 0.00 C ATOM 348 CD ARG A 24 -5.035 -11.931 3.341 1.00 0.00 C ATOM 349 NE ARG A 24 -4.240 -12.153 4.552 1.00 0.00 N ATOM 350 CZ ARG A 24 -4.721 -12.677 5.680 1.00 0.00 C ATOM 351 NH1 ARG A 24 -6.008 -12.995 5.776 1.00 0.00 N ATOM 352 NH2 ARG A 24 -3.912 -12.877 6.716 1.00 0.00 N ATOM 0 H ARG A 24 -0.831 -12.605 -0.306 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.585 -11.274 0.014 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.123 -13.035 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.354 -12.025 2.956 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.022 -10.232 2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.797 -11.258 1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.895 -11.306 3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.423 -12.884 2.982 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.255 -11.890 4.531 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.632 -12.838 4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.371 -13.396 6.641 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.925 -12.630 6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.279 -13.278 7.579 1.00 0.00 H new ATOM 366 N PHE A 25 -0.308 -9.617 0.910 1.00 0.00 N ATOM 367 CA PHE A 25 0.227 -8.292 1.217 1.00 0.00 C ATOM 368 C PHE A 25 0.934 -7.696 0.012 1.00 0.00 C ATOM 369 O PHE A 25 1.704 -8.368 -0.676 1.00 0.00 O ATOM 370 CB PHE A 25 1.187 -8.312 2.406 1.00 0.00 C ATOM 371 CG PHE A 25 0.509 -8.361 3.749 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.061 -9.533 4.221 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.449 -7.228 4.544 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.681 -9.574 5.455 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.168 -7.261 5.779 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.735 -8.436 6.235 1.00 0.00 C ATOM 0 H PHE A 25 0.315 -10.212 0.363 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.629 -7.672 1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.845 -9.176 2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.819 -7.425 2.363 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.020 -10.427 3.616 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.891 -6.307 4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.122 -10.494 5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.207 -6.370 6.388 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.219 -8.464 7.200 1.00 0.00 H new ATOM 386 N LEU A 26 0.669 -6.426 -0.225 1.00 0.00 N ATOM 387 CA LEU A 26 1.259 -5.698 -1.342 1.00 0.00 C ATOM 388 C LEU A 26 1.881 -4.400 -0.858 1.00 0.00 C ATOM 389 O LEU A 26 1.390 -3.788 0.081 1.00 0.00 O ATOM 390 CB LEU A 26 0.205 -5.383 -2.413 1.00 0.00 C ATOM 391 CG LEU A 26 -0.194 -6.545 -3.330 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.140 -7.508 -2.626 1.00 0.00 C ATOM 393 CD2 LEU A 26 -0.827 -6.011 -4.607 1.00 0.00 C ATOM 0 H LEU A 26 0.039 -5.866 0.349 1.00 0.00 H new ATOM 0 HA LEU A 26 2.030 -6.332 -1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.692 -5.016 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.580 -4.569 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 26 0.709 -7.099 -3.587 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.403 -8.320 -3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.651 -7.917 -1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.044 -6.977 -2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.106 -6.845 -5.251 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.716 -5.431 -4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.113 -5.374 -5.128 1.00 0.00 H new ATOM 405 N TYR A 27 2.949 -3.973 -1.507 1.00 0.00 N ATOM 406 CA TYR A 27 3.605 -2.729 -1.136 1.00 0.00 C ATOM 407 C TYR A 27 2.824 -1.568 -1.748 1.00 0.00 C ATOM 408 O TYR A 27 2.604 -1.538 -2.961 1.00 0.00 O ATOM 409 CB TYR A 27 5.059 -2.735 -1.617 1.00 0.00 C ATOM 410 CG TYR A 27 5.938 -1.699 -0.950 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.732 -1.327 0.373 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.974 -1.094 -1.647 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.535 -0.380 0.980 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.780 -0.147 -1.049 1.00 0.00 C ATOM 415 CZ TYR A 27 7.557 0.208 0.264 1.00 0.00 C ATOM 416 OH TYR A 27 8.357 1.156 0.857 1.00 0.00 O ATOM 0 H TYR A 27 3.380 -4.465 -2.290 1.00 0.00 H new ATOM 0 HA TYR A 27 3.620 -2.618 -0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.484 -3.723 -1.441 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.074 -2.569 -2.694 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.932 -1.785 0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.153 -1.369 -2.676 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.363 -0.102 2.009 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.582 0.314 -1.607 1.00 0.00 H new ATOM 0 HH TYR A 27 9.028 1.467 0.214 1.00 0.00 H new ATOM 426 N CYS A 28 2.368 -0.642 -0.912 1.00 0.00 N ATOM 427 CA CYS A 28 1.569 0.477 -1.387 1.00 0.00 C ATOM 428 C CYS A 28 2.067 1.792 -0.806 1.00 0.00 C ATOM 429 O CYS A 28 2.684 1.810 0.254 1.00 0.00 O ATOM 430 CB CYS A 28 0.109 0.263 -0.986 1.00 0.00 C ATOM 431 SG CYS A 28 -0.535 -1.400 -1.357 1.00 0.00 S ATOM 0 H CYS A 28 2.538 -0.645 0.094 1.00 0.00 H new ATOM 0 HA CYS A 28 1.656 0.527 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.007 0.449 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.508 1.001 -1.498 1.00 0.00 H new ATOM 436 N CYS A 29 1.796 2.890 -1.500 1.00 0.00 N ATOM 437 CA CYS A 29 2.210 4.205 -1.036 1.00 0.00 C ATOM 438 C CYS A 29 1.102 5.227 -1.281 1.00 0.00 C ATOM 439 O CYS A 29 0.760 5.526 -2.430 1.00 0.00 O ATOM 440 CB CYS A 29 3.491 4.652 -1.744 1.00 0.00 C ATOM 441 SG CYS A 29 4.889 3.492 -1.583 1.00 0.00 S ATOM 0 H CYS A 29 1.291 2.895 -2.386 1.00 0.00 H new ATOM 0 HA CYS A 29 2.407 4.140 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.275 4.796 -2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.792 5.621 -1.346 1.00 0.00 H new ATOM 446 N PRO A 30 0.516 5.760 -0.197 1.00 0.00 N ATOM 447 CA PRO A 30 -0.570 6.741 -0.272 1.00 0.00 C ATOM 448 C PRO A 30 -0.173 8.017 -1.009 1.00 0.00 C ATOM 449 O PRO A 30 0.936 8.530 -0.849 1.00 0.00 O ATOM 450 CB PRO A 30 -0.904 7.046 1.192 1.00 0.00 C ATOM 451 CG PRO A 30 0.266 6.563 1.978 1.00 0.00 C ATOM 452 CD PRO A 30 0.858 5.427 1.193 1.00 0.00 C ATOM 0 HA PRO A 30 -1.415 6.347 -0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.064 8.113 1.343 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.819 6.539 1.499 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.996 7.360 2.120 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.041 6.232 2.970 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.936 5.358 1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.435 4.468 1.492 1.00 0.00 H new