USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 378 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 Set 1.1: A 17 LYS NZ :NH3+ 163:sc= 1.15 (180deg=-0.223) USER MOD Set 1.2: B 5 TYR OH : rot 180:sc= 1 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 LYS NZ :NH3+ -170:sc=-0.00748 (180deg=-0.0206) USER MOD Single : A 1 ASP N :NH3+ -172:sc= 0.806 (180deg=0.675) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 68:sc= 1.24 USER MOD Single : A 16 SER OG : rot 79:sc= 0.802 USER MOD Single : A 18 SER OG : rot 99:sc= 1.43 USER MOD Single : A 21 SER OG : rot 58:sc= -1.44! USER MOD Single : A 22 SER OG : rot -35:sc= 0.262 USER MOD Single : B 1 ARG N :NH3+ 146:sc= 0.0405 (180deg=-0.0446) USER MOD Single : B 21 THR OG1 : rot 11:sc= 0.217 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 13.468 -6.401 5.231 1.00 0.00 N ATOM 2 CA ARG B 1 12.156 -5.840 4.824 1.00 0.00 C ATOM 3 C ARG B 1 11.458 -6.789 3.865 1.00 0.00 C ATOM 4 O ARG B 1 12.114 -7.443 3.062 1.00 0.00 O ATOM 5 CB ARG B 1 12.371 -4.478 4.147 1.00 0.00 C ATOM 6 CG ARG B 1 13.279 -4.534 2.925 1.00 0.00 C ATOM 7 CD ARG B 1 13.246 -3.234 2.133 1.00 0.00 C ATOM 8 NE ARG B 1 11.983 -3.056 1.412 1.00 0.00 N ATOM 9 CZ ARG B 1 11.711 -2.000 0.637 1.00 0.00 C ATOM 10 NH1 ARG B 1 12.600 -1.021 0.505 1.00 0.00 N ATOM 11 NH2 ARG B 1 10.552 -1.926 -0.007 1.00 0.00 N ATOM 0 H1 ARG B 1 14.149 -5.627 5.367 1.00 0.00 H new ATOM 0 H2 ARG B 1 13.359 -6.927 6.121 1.00 0.00 H new ATOM 0 H3 ARG B 1 13.816 -7.042 4.490 1.00 0.00 H new ATOM 0 HA ARG B 1 11.531 -5.711 5.707 1.00 0.00 H new ATOM 0 HB2 ARG B 1 11.403 -4.074 3.850 1.00 0.00 H new ATOM 0 HB3 ARG B 1 12.797 -3.785 4.873 1.00 0.00 H new ATOM 0 HG2 ARG B 1 14.301 -4.740 3.242 1.00 0.00 H new ATOM 0 HG3 ARG B 1 12.972 -5.359 2.282 1.00 0.00 H new ATOM 0 HD2 ARG B 1 13.397 -2.394 2.811 1.00 0.00 H new ATOM 0 HD3 ARG B 1 14.073 -3.223 1.422 1.00 0.00 H new ATOM 0 HE ARG B 1 11.270 -3.779 1.506 1.00 0.00 H new ATOM 0 HH11 ARG B 1 13.493 -1.073 0.995 1.00 0.00 H new ATOM 0 HH12 ARG B 1 12.389 -0.217 -0.087 1.00 0.00 H new ATOM 0 HH21 ARG B 1 9.867 -2.675 0.089 1.00 0.00 H new ATOM 0 HH22 ARG B 1 10.347 -1.120 -0.597 1.00 0.00 H new ATOM 27 N ALA B 2 10.137 -6.856 3.950 1.00 0.00 N ATOM 28 CA ALA B 2 9.368 -7.717 3.073 1.00 0.00 C ATOM 29 C ALA B 2 8.879 -6.923 1.868 1.00 0.00 C ATOM 30 O ALA B 2 9.510 -5.937 1.470 1.00 0.00 O ATOM 31 CB ALA B 2 8.198 -8.331 3.831 1.00 0.00 C ATOM 0 H ALA B 2 9.579 -6.324 4.618 1.00 0.00 H new ATOM 0 HA ALA B 2 10.004 -8.528 2.718 1.00 0.00 H new ATOM 0 HB1 ALA B 2 7.629 -8.975 3.161 1.00 0.00 H new ATOM 0 HB2 ALA B 2 8.575 -8.920 4.667 1.00 0.00 H new ATOM 0 HB3 ALA B 2 7.552 -7.538 4.208 1.00 0.00 H new ATOM 37 N ALA B 3 7.756 -7.339 1.309 1.00 0.00 N ATOM 38 CA ALA B 3 7.172 -6.665 0.160 1.00 0.00 C ATOM 39 C ALA B 3 5.695 -7.022 0.020 1.00 0.00 C ATOM 40 O ALA B 3 5.347 -8.191 -0.122 1.00 0.00 O ATOM 41 CB ALA B 3 7.925 -7.039 -1.111 1.00 0.00 C ATOM 0 H ALA B 3 7.226 -8.147 1.635 1.00 0.00 H new ATOM 0 HA ALA B 3 7.254 -5.589 0.315 1.00 0.00 H new ATOM 0 HB1 ALA B 3 7.477 -6.527 -1.963 1.00 0.00 H new ATOM 0 HB2 ALA B 3 8.969 -6.741 -1.016 1.00 0.00 H new ATOM 0 HB3 ALA B 3 7.868 -8.117 -1.264 1.00 0.00 H new ATOM 47 N PRO B 4 4.805 -6.017 0.058 1.00 0.00 N ATOM 48 CA PRO B 4 3.358 -6.214 -0.067 1.00 0.00 C ATOM 49 C PRO B 4 2.941 -6.389 -1.526 1.00 0.00 C ATOM 50 O PRO B 4 2.018 -5.737 -2.012 1.00 0.00 O ATOM 51 CB PRO B 4 2.760 -4.921 0.510 1.00 0.00 C ATOM 52 CG PRO B 4 3.923 -4.091 0.964 1.00 0.00 C ATOM 53 CD PRO B 4 5.122 -4.599 0.225 1.00 0.00 C ATOM 0 HA PRO B 4 3.019 -7.112 0.449 1.00 0.00 H new ATOM 0 HB2 PRO B 4 2.175 -4.393 -0.243 1.00 0.00 H new ATOM 0 HB3 PRO B 4 2.089 -5.139 1.341 1.00 0.00 H new ATOM 0 HG2 PRO B 4 3.754 -3.036 0.750 1.00 0.00 H new ATOM 0 HG3 PRO B 4 4.065 -4.179 2.041 1.00 0.00 H new ATOM 0 HD2 PRO B 4 5.253 -4.096 -0.733 1.00 0.00 H new ATOM 0 HD3 PRO B 4 6.042 -4.451 0.791 1.00 0.00 H new ATOM 61 N TYR B 5 3.651 -7.256 -2.223 1.00 0.00 N ATOM 62 CA TYR B 5 3.398 -7.509 -3.632 1.00 0.00 C ATOM 63 C TYR B 5 2.327 -8.579 -3.826 1.00 0.00 C ATOM 64 O TYR B 5 2.603 -9.659 -4.341 1.00 0.00 O ATOM 65 CB TYR B 5 4.704 -7.906 -4.330 1.00 0.00 C ATOM 66 CG TYR B 5 5.698 -6.765 -4.461 1.00 0.00 C ATOM 67 CD1 TYR B 5 5.594 -5.624 -3.670 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.741 -6.829 -5.375 1.00 0.00 C ATOM 69 CE1 TYR B 5 6.492 -4.584 -3.788 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.647 -5.792 -5.498 1.00 0.00 C ATOM 71 CZ TYR B 5 7.517 -4.671 -4.703 1.00 0.00 C ATOM 72 OH TYR B 5 8.409 -3.630 -4.836 1.00 0.00 O ATOM 0 H TYR B 5 4.417 -7.804 -1.832 1.00 0.00 H new ATOM 0 HA TYR B 5 3.020 -6.592 -4.083 1.00 0.00 H new ATOM 0 HB2 TYR B 5 5.170 -8.720 -3.774 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.472 -8.290 -5.323 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.793 -5.552 -2.949 1.00 0.00 H new ATOM 0 HD2 TYR B 5 6.846 -7.703 -6.000 1.00 0.00 H new ATOM 0 HE1 TYR B 5 6.392 -3.707 -3.166 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.453 -5.859 -6.213 1.00 0.00 H new ATOM 0 HH TYR B 5 9.071 -3.852 -5.524 1.00 0.00 H new ATOM 82 N GLY B 6 1.106 -8.265 -3.413 1.00 0.00 N ATOM 83 CA GLY B 6 0.011 -9.205 -3.551 1.00 0.00 C ATOM 84 C GLY B 6 -0.417 -9.786 -2.223 1.00 0.00 C ATOM 85 O GLY B 6 -0.545 -11.002 -2.080 1.00 0.00 O ATOM 0 H GLY B 6 0.854 -7.374 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY B 6 -0.838 -8.705 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.310 -10.013 -4.219 1.00 0.00 H new ATOM 89 N VAL B 7 -0.643 -8.918 -1.244 1.00 0.00 N ATOM 90 CA VAL B 7 -1.063 -9.359 0.083 1.00 0.00 C ATOM 91 C VAL B 7 -2.151 -8.445 0.628 1.00 0.00 C ATOM 92 O VAL B 7 -2.533 -7.476 -0.023 1.00 0.00 O ATOM 93 CB VAL B 7 0.113 -9.394 1.092 1.00 0.00 C ATOM 94 CG1 VAL B 7 1.165 -10.413 0.677 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.738 -8.015 1.243 1.00 0.00 C ATOM 0 H VAL B 7 -0.543 -7.908 -1.342 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.445 -10.373 -0.033 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.289 -9.698 2.058 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.977 -10.414 1.404 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.714 -11.405 0.635 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.558 -10.151 -0.305 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.561 -8.065 1.956 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.115 -7.678 0.277 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.013 -7.313 1.604 1.00 0.00 H new ATOM 105 N ARG B 8 -2.642 -8.751 1.820 1.00 0.00 N ATOM 106 CA ARG B 8 -3.678 -7.950 2.446 1.00 0.00 C ATOM 107 C ARG B 8 -3.052 -6.805 3.224 1.00 0.00 C ATOM 108 O ARG B 8 -2.153 -7.006 4.038 1.00 0.00 O ATOM 109 CB ARG B 8 -4.535 -8.799 3.383 1.00 0.00 C ATOM 110 CG ARG B 8 -5.114 -10.039 2.724 1.00 0.00 C ATOM 111 CD ARG B 8 -6.004 -10.822 3.675 1.00 0.00 C ATOM 112 NE ARG B 8 -7.155 -10.041 4.128 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.123 -10.516 4.910 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.097 -11.784 5.315 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.118 -9.722 5.283 1.00 0.00 N ATOM 0 H ARG B 8 -2.337 -9.552 2.373 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.318 -7.549 1.660 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -3.932 -9.101 4.239 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.351 -8.188 3.768 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.689 -9.748 1.845 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.302 -10.678 2.377 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.354 -11.727 3.179 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.419 -11.138 4.539 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.221 -9.069 3.825 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.334 -12.396 5.027 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.840 -12.143 5.914 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.140 -8.751 4.971 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -9.861 -10.082 5.882 1.00 0.00 H new ATOM 129 N LEU B 9 -3.543 -5.615 2.965 1.00 0.00 N ATOM 130 CA LEU B 9 -3.058 -4.405 3.633 1.00 0.00 C ATOM 131 C LEU B 9 -4.213 -3.677 4.311 1.00 0.00 C ATOM 132 O LEU B 9 -5.152 -3.241 3.649 1.00 0.00 O ATOM 133 CB LEU B 9 -2.380 -3.450 2.636 1.00 0.00 C ATOM 134 CG LEU B 9 -1.033 -3.903 2.057 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.162 -4.542 3.129 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.232 -4.842 0.881 1.00 0.00 C ATOM 0 H LEU B 9 -4.288 -5.447 2.289 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.325 -4.713 4.379 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.067 -3.279 1.807 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.233 -2.490 3.131 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.513 -3.018 1.691 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.786 -4.853 2.690 1.00 0.00 H new ATOM 0 HD12 LEU B 9 0.026 -3.820 3.923 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.673 -5.411 3.543 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.261 -5.147 0.491 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.785 -5.723 1.208 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.793 -4.331 0.099 1.00 0.00 H new ATOM 148 N CYS B 10 -4.144 -3.546 5.626 1.00 0.00 N ATOM 149 CA CYS B 10 -5.198 -2.873 6.373 1.00 0.00 C ATOM 150 C CYS B 10 -4.698 -1.584 7.015 1.00 0.00 C ATOM 151 O CYS B 10 -3.793 -1.609 7.845 1.00 0.00 O ATOM 152 CB CYS B 10 -5.749 -3.798 7.459 1.00 0.00 C ATOM 153 SG CYS B 10 -6.462 -5.351 6.829 1.00 0.00 S ATOM 0 H CYS B 10 -3.374 -3.894 6.197 1.00 0.00 H new ATOM 0 HA CYS B 10 -5.988 -2.620 5.666 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -4.947 -4.037 8.158 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.514 -3.263 8.022 1.00 0.00 H new ATOM 158 N GLY B 11 -5.319 -0.469 6.639 1.00 0.00 N ATOM 159 CA GLY B 11 -4.970 0.834 7.195 1.00 0.00 C ATOM 160 C GLY B 11 -3.483 1.145 7.174 1.00 0.00 C ATOM 161 O GLY B 11 -2.921 1.485 6.135 1.00 0.00 O ATOM 0 H GLY B 11 -6.069 -0.443 5.949 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.499 1.607 6.638 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.325 0.884 8.224 1.00 0.00 H new ATOM 165 N ARG B 12 -2.856 1.032 8.338 1.00 0.00 N ATOM 166 CA ARG B 12 -1.428 1.304 8.497 1.00 0.00 C ATOM 167 C ARG B 12 -0.568 0.430 7.584 1.00 0.00 C ATOM 168 O ARG B 12 0.468 0.880 7.085 1.00 0.00 O ATOM 169 CB ARG B 12 -1.002 1.113 9.957 1.00 0.00 C ATOM 170 CG ARG B 12 -1.893 0.164 10.749 1.00 0.00 C ATOM 171 CD ARG B 12 -1.202 -0.325 12.011 1.00 0.00 C ATOM 172 NE ARG B 12 -0.199 -1.341 11.709 1.00 0.00 N ATOM 173 CZ ARG B 12 0.700 -1.802 12.573 1.00 0.00 C ATOM 174 NH1 ARG B 12 0.746 -1.333 13.816 1.00 0.00 N ATOM 175 NH2 ARG B 12 1.551 -2.739 12.179 1.00 0.00 N ATOM 0 H ARG B 12 -3.321 0.749 9.201 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.268 2.342 8.207 1.00 0.00 H new ATOM 0 HB2 ARG B 12 0.021 0.736 9.979 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -0.995 2.084 10.452 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.821 0.671 11.014 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -2.162 -0.689 10.126 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -0.729 0.516 12.518 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -1.943 -0.735 12.698 1.00 0.00 H new ATOM 0 HE ARG B 12 -0.187 -1.726 10.765 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.088 -0.613 14.114 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.439 -1.693 14.472 1.00 0.00 H new ATOM 0 HH21 ARG B 12 1.510 -3.096 11.224 1.00 0.00 H new ATOM 0 HH22 ARG B 12 2.247 -3.103 12.830 1.00 0.00 H new ATOM 189 N GLU B 13 -1.001 -0.805 7.354 1.00 0.00 N ATOM 190 CA GLU B 13 -0.268 -1.720 6.494 1.00 0.00 C ATOM 191 C GLU B 13 -0.356 -1.235 5.066 1.00 0.00 C ATOM 192 O GLU B 13 0.594 -1.334 4.298 1.00 0.00 O ATOM 193 CB GLU B 13 -0.824 -3.143 6.615 1.00 0.00 C ATOM 194 CG GLU B 13 -0.219 -3.948 7.758 1.00 0.00 C ATOM 195 CD GLU B 13 -0.185 -3.188 9.068 1.00 0.00 C ATOM 196 OE1 GLU B 13 -1.250 -2.723 9.523 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.911 -3.046 9.647 1.00 0.00 O ATOM 0 H GLU B 13 -1.856 -1.193 7.752 1.00 0.00 H new ATOM 0 HA GLU B 13 0.777 -1.745 6.804 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.904 -3.090 6.753 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.648 -3.672 5.678 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.793 -4.865 7.892 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.795 -4.243 7.490 1.00 0.00 H new ATOM 204 N PHE B 14 -1.508 -0.676 4.742 1.00 0.00 N ATOM 205 CA PHE B 14 -1.767 -0.125 3.428 1.00 0.00 C ATOM 206 C PHE B 14 -0.825 1.032 3.153 1.00 0.00 C ATOM 207 O PHE B 14 -0.174 1.086 2.114 1.00 0.00 O ATOM 208 CB PHE B 14 -3.211 0.355 3.372 1.00 0.00 C ATOM 209 CG PHE B 14 -3.593 0.997 2.066 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.444 0.316 0.870 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.101 2.288 2.041 1.00 0.00 C ATOM 212 CE1 PHE B 14 -3.793 0.910 -0.329 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.451 2.886 0.846 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.297 2.195 -0.340 1.00 0.00 C ATOM 0 H PHE B 14 -2.293 -0.592 5.388 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.604 -0.891 2.670 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.872 -0.492 3.555 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.377 1.069 4.178 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.051 -0.690 0.873 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.224 2.831 2.966 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.671 0.369 -1.256 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.844 3.892 0.839 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.571 2.660 -1.276 1.00 0.00 H new ATOM 224 N ILE B 15 -0.759 1.950 4.102 1.00 0.00 N ATOM 225 CA ILE B 15 0.102 3.120 3.979 1.00 0.00 C ATOM 226 C ILE B 15 1.561 2.709 3.819 1.00 0.00 C ATOM 227 O ILE B 15 2.234 3.158 2.893 1.00 0.00 O ATOM 228 CB ILE B 15 -0.042 4.059 5.197 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.506 4.469 5.379 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.843 5.288 5.032 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.759 5.293 6.624 1.00 0.00 C ATOM 0 H ILE B 15 -1.292 1.910 4.970 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.216 3.659 3.087 1.00 0.00 H new ATOM 0 HB ILE B 15 0.282 3.524 6.090 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -1.825 5.039 4.506 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.123 3.571 5.417 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.728 5.938 5.899 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.884 4.978 4.946 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.550 5.829 4.132 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -2.818 5.545 6.684 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.472 4.719 7.505 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.170 6.209 6.580 1.00 0.00 H new ATOM 243 N ARG B 16 2.042 1.841 4.705 1.00 0.00 N ATOM 244 CA ARG B 16 3.421 1.375 4.616 1.00 0.00 C ATOM 245 C ARG B 16 3.645 0.622 3.310 1.00 0.00 C ATOM 246 O ARG B 16 4.724 0.695 2.726 1.00 0.00 O ATOM 247 CB ARG B 16 3.799 0.508 5.816 1.00 0.00 C ATOM 248 CG ARG B 16 4.202 1.308 7.053 1.00 0.00 C ATOM 249 CD ARG B 16 5.371 2.250 6.765 1.00 0.00 C ATOM 250 NE ARG B 16 4.932 3.633 6.545 1.00 0.00 N ATOM 251 CZ ARG B 16 5.733 4.626 6.123 1.00 0.00 C ATOM 252 NH1 ARG B 16 7.008 4.394 5.830 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.249 5.854 5.985 1.00 0.00 N ATOM 0 H ARG B 16 1.507 1.452 5.481 1.00 0.00 H new ATOM 0 HA ARG B 16 4.071 2.250 4.628 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.955 -0.133 6.069 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.624 -0.147 5.534 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.348 1.886 7.406 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.477 0.623 7.855 1.00 0.00 H new ATOM 0 HD2 ARG B 16 6.071 2.222 7.600 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.910 1.898 5.885 1.00 0.00 H new ATOM 0 HE ARG B 16 3.953 3.855 6.725 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.390 3.453 5.924 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.605 5.157 5.511 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.270 6.043 6.199 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.856 6.608 5.665 1.00 0.00 H new ATOM 267 N ALA B 17 2.609 -0.075 2.846 1.00 0.00 N ATOM 268 CA ALA B 17 2.679 -0.812 1.591 1.00 0.00 C ATOM 269 C ALA B 17 2.902 0.148 0.443 1.00 0.00 C ATOM 270 O ALA B 17 3.732 -0.104 -0.429 1.00 0.00 O ATOM 271 CB ALA B 17 1.413 -1.617 1.362 1.00 0.00 C ATOM 0 H ALA B 17 1.710 -0.143 3.324 1.00 0.00 H new ATOM 0 HA ALA B 17 3.517 -1.507 1.646 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.491 -2.158 0.419 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.281 -2.328 2.178 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.556 -0.945 1.325 1.00 0.00 H new ATOM 277 N VAL B 18 2.176 1.262 0.473 1.00 0.00 N ATOM 278 CA VAL B 18 2.307 2.292 -0.549 1.00 0.00 C ATOM 279 C VAL B 18 3.741 2.773 -0.579 1.00 0.00 C ATOM 280 O VAL B 18 4.374 2.852 -1.629 1.00 0.00 O ATOM 281 CB VAL B 18 1.380 3.494 -0.269 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.598 4.602 -1.290 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.078 3.063 -0.260 1.00 0.00 C ATOM 0 H VAL B 18 1.489 1.473 1.197 1.00 0.00 H new ATOM 0 HA VAL B 18 2.021 1.859 -1.508 1.00 0.00 H new ATOM 0 HB VAL B 18 1.631 3.884 0.717 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.932 5.436 -1.069 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.633 4.941 -1.243 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.385 4.223 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.712 3.927 -0.061 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.338 2.638 -1.230 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.231 2.314 0.517 1.00 0.00 H new ATOM 293 N ILE B 19 4.255 3.064 0.600 1.00 0.00 N ATOM 294 CA ILE B 19 5.623 3.515 0.738 1.00 0.00 C ATOM 295 C ILE B 19 6.568 2.480 0.159 1.00 0.00 C ATOM 296 O ILE B 19 7.451 2.803 -0.635 1.00 0.00 O ATOM 297 CB ILE B 19 6.001 3.727 2.213 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.902 4.492 2.950 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.328 4.456 2.316 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.524 5.794 2.298 1.00 0.00 C ATOM 0 H ILE B 19 3.742 2.995 1.479 1.00 0.00 H new ATOM 0 HA ILE B 19 5.707 4.462 0.205 1.00 0.00 H new ATOM 0 HB ILE B 19 6.106 2.751 2.687 1.00 0.00 H new ATOM 0 HG12 ILE B 19 4.016 3.860 3.018 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.232 4.690 3.970 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.584 4.600 3.366 1.00 0.00 H new ATOM 0 HG22 ILE B 19 8.106 3.866 1.830 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.249 5.426 1.826 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.739 6.278 2.879 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.397 6.446 2.254 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.162 5.603 1.288 1.00 0.00 H new ATOM 312 N PHE B 20 6.358 1.239 0.577 1.00 0.00 N ATOM 313 CA PHE B 20 7.169 0.104 0.150 1.00 0.00 C ATOM 314 C PHE B 20 7.161 -0.098 -1.359 1.00 0.00 C ATOM 315 O PHE B 20 8.210 -0.360 -1.950 1.00 0.00 O ATOM 316 CB PHE B 20 6.695 -1.167 0.854 1.00 0.00 C ATOM 317 CG PHE B 20 7.537 -1.549 2.039 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.127 -0.581 2.839 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.742 -2.882 2.349 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.902 -0.938 3.925 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.517 -3.246 3.433 1.00 0.00 C ATOM 322 CZ PHE B 20 9.097 -2.274 4.223 1.00 0.00 C ATOM 0 H PHE B 20 5.614 0.988 1.228 1.00 0.00 H new ATOM 0 HA PHE B 20 8.199 0.324 0.431 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.664 -1.028 1.181 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.695 -1.990 0.139 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.978 0.464 2.610 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.290 -3.648 1.736 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.355 -0.175 4.540 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.669 -4.290 3.662 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.702 -2.556 5.072 1.00 0.00 H new ATOM 332 N THR B 21 5.996 0.014 -1.982 1.00 0.00 N ATOM 333 CA THR B 21 5.896 -0.164 -3.421 1.00 0.00 C ATOM 334 C THR B 21 6.650 0.936 -4.153 1.00 0.00 C ATOM 335 O THR B 21 7.337 0.672 -5.143 1.00 0.00 O ATOM 336 CB THR B 21 4.434 -0.203 -3.892 1.00 0.00 C ATOM 337 OG1 THR B 21 3.681 0.833 -3.262 1.00 0.00 O ATOM 338 CG2 THR B 21 3.810 -1.554 -3.580 1.00 0.00 C ATOM 0 H THR B 21 5.114 0.226 -1.516 1.00 0.00 H new ATOM 0 HA THR B 21 6.350 -1.126 -3.658 1.00 0.00 H new ATOM 0 HB THR B 21 4.419 -0.048 -4.971 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.291 1.451 -2.808 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.775 -1.564 -3.920 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.367 -2.339 -4.091 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.840 -1.729 -2.505 1.00 0.00 H new ATOM 346 N CYS B 22 6.532 2.157 -3.648 1.00 0.00 N ATOM 347 CA CYS B 22 7.219 3.301 -4.238 1.00 0.00 C ATOM 348 C CYS B 22 8.729 3.159 -4.062 1.00 0.00 C ATOM 349 O CYS B 22 9.508 3.576 -4.916 1.00 0.00 O ATOM 350 CB CYS B 22 6.765 4.610 -3.587 1.00 0.00 C ATOM 351 SG CYS B 22 4.962 4.867 -3.532 1.00 0.00 S ATOM 0 H CYS B 22 5.966 2.382 -2.830 1.00 0.00 H new ATOM 0 HA CYS B 22 6.970 3.326 -5.299 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.152 4.643 -2.568 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.218 5.442 -4.127 1.00 0.00 H new ATOM 356 N GLY B 23 9.134 2.578 -2.935 1.00 0.00 N ATOM 357 CA GLY B 23 10.545 2.395 -2.652 1.00 0.00 C ATOM 358 C GLY B 23 10.780 1.855 -1.253 1.00 0.00 C ATOM 359 O GLY B 23 11.668 1.033 -1.032 1.00 0.00 O ATOM 0 H GLY B 23 8.506 2.230 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.975 1.709 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.064 3.347 -2.765 1.00 0.00 H new ATOM 363 N GLY B 24 9.971 2.317 -0.313 1.00 0.00 N ATOM 364 CA GLY B 24 10.082 1.879 1.064 1.00 0.00 C ATOM 365 C GLY B 24 10.680 2.944 1.950 1.00 0.00 C ATOM 366 O GLY B 24 10.212 3.170 3.062 1.00 0.00 O ATOM 0 H GLY B 24 9.229 2.997 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.095 1.608 1.439 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.698 0.981 1.110 1.00 0.00 H new ATOM 370 N SER B 25 11.712 3.604 1.456 1.00 0.00 N ATOM 371 CA SER B 25 12.373 4.656 2.206 1.00 0.00 C ATOM 372 C SER B 25 12.128 6.008 1.540 1.00 0.00 C ATOM 373 O SER B 25 13.024 6.842 1.436 1.00 0.00 O ATOM 374 CB SER B 25 13.868 4.358 2.300 1.00 0.00 C ATOM 375 OG SER B 25 14.090 3.018 2.713 1.00 0.00 O ATOM 0 H SER B 25 12.112 3.429 0.534 1.00 0.00 H new ATOM 0 HA SER B 25 11.962 4.695 3.215 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.339 4.528 1.332 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.336 5.043 3.006 1.00 0.00 H new ATOM 0 HG SER B 25 15.054 2.847 2.765 1.00 0.00 H new ATOM 381 N ARG B 26 10.896 6.207 1.085 1.00 0.00 N ATOM 382 CA ARG B 26 10.504 7.446 0.425 1.00 0.00 C ATOM 383 C ARG B 26 9.845 8.386 1.414 1.00 0.00 C ATOM 384 O ARG B 26 9.997 9.604 1.343 1.00 0.00 O ATOM 385 CB ARG B 26 9.544 7.147 -0.730 1.00 0.00 C ATOM 386 CG ARG B 26 9.178 8.368 -1.567 1.00 0.00 C ATOM 387 CD ARG B 26 8.182 8.012 -2.659 1.00 0.00 C ATOM 388 NE ARG B 26 7.740 9.184 -3.417 1.00 0.00 N ATOM 389 CZ ARG B 26 6.712 9.173 -4.275 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.006 8.070 -4.461 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.376 10.269 -4.941 1.00 0.00 N ATOM 0 H ARG B 26 10.146 5.520 1.162 1.00 0.00 H new ATOM 0 HA ARG B 26 11.399 7.926 0.029 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.996 6.397 -1.379 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.631 6.710 -0.326 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.755 9.139 -0.923 1.00 0.00 H new ATOM 0 HG3 ARG B 26 10.079 8.787 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG B 26 8.636 7.293 -3.340 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.316 7.525 -2.212 1.00 0.00 H new ATOM 0 HE ARG B 26 8.245 10.060 -3.284 1.00 0.00 H new ATOM 0 HH11 ARG B 26 6.243 7.220 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG B 26 5.224 8.069 -5.116 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.902 11.132 -4.802 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.591 10.250 -5.592 1.00 0.00 H new ATOM 405 N TRP B 27 9.092 7.782 2.311 1.00 0.00 N ATOM 406 CA TRP B 27 8.340 8.492 3.339 1.00 0.00 C ATOM 407 C TRP B 27 7.717 7.488 4.307 1.00 0.00 C ATOM 408 O TRP B 27 6.648 7.782 4.883 1.00 0.00 O ATOM 409 CB TRP B 27 7.244 9.395 2.721 1.00 0.00 C ATOM 410 CG TRP B 27 6.604 8.870 1.452 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.669 7.603 0.947 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.785 9.612 0.539 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.973 7.519 -0.231 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.408 8.735 -0.496 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.336 10.934 0.495 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.606 9.135 -1.558 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.538 11.329 -0.562 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.180 10.432 -1.575 1.00 0.00 C ATOM 419 OXT TRP B 27 8.295 6.393 4.476 1.00 0.00 O ATOM 0 H TRP B 27 8.980 6.769 2.351 1.00 0.00 H new ATOM 0 HA TRP B 27 9.031 9.138 3.881 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.462 9.548 3.465 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.679 10.372 2.510 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.195 6.782 1.411 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.890 6.686 -0.814 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.607 11.634 1.272 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.330 8.445 -2.341 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.184 12.348 -0.607 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.554 10.773 -2.387 1.00 0.00 H new TER 430 TRP B 27 ATOM 431 N ASP A 1 -13.267 7.964 -2.191 1.00 0.00 N ATOM 432 CA ASP A 1 -11.994 8.451 -2.771 1.00 0.00 C ATOM 433 C ASP A 1 -11.332 7.336 -3.565 1.00 0.00 C ATOM 434 O ASP A 1 -12.012 6.462 -4.101 1.00 0.00 O ATOM 435 CB ASP A 1 -11.070 8.882 -1.629 1.00 0.00 C ATOM 436 CG ASP A 1 -10.673 7.711 -0.760 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.432 6.721 -0.727 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.610 7.774 -0.121 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.782 8.761 -1.765 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.849 7.537 -2.940 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.066 7.252 -1.460 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.188 9.293 -3.435 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.176 9.349 -2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.571 9.634 -1.020 1.00 0.00 H new ATOM 445 N VAL A 2 -10.011 7.360 -3.608 1.00 0.00 N ATOM 446 CA VAL A 2 -9.244 6.342 -4.302 1.00 0.00 C ATOM 447 C VAL A 2 -8.481 5.482 -3.295 1.00 0.00 C ATOM 448 O VAL A 2 -8.413 4.262 -3.433 1.00 0.00 O ATOM 449 CB VAL A 2 -8.242 6.970 -5.295 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.513 5.892 -6.085 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.946 7.939 -6.235 1.00 0.00 C ATOM 0 H VAL A 2 -9.443 8.082 -3.165 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.946 5.724 -4.862 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.504 7.528 -4.719 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.813 6.359 -6.778 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.967 5.245 -5.399 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.236 5.299 -6.645 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.220 8.369 -6.925 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.712 7.407 -6.799 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.411 8.736 -5.655 1.00 0.00 H new ATOM 461 N LEU A 3 -7.902 6.129 -2.287 1.00 0.00 N ATOM 462 CA LEU A 3 -7.128 5.423 -1.269 1.00 0.00 C ATOM 463 C LEU A 3 -8.003 4.553 -0.394 1.00 0.00 C ATOM 464 O LEU A 3 -7.785 3.356 -0.332 1.00 0.00 O ATOM 465 CB LEU A 3 -6.324 6.395 -0.397 1.00 0.00 C ATOM 466 CG LEU A 3 -5.014 6.899 -1.008 1.00 0.00 C ATOM 467 CD1 LEU A 3 -5.285 7.710 -2.260 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.238 7.724 0.007 1.00 0.00 C ATOM 0 H LEU A 3 -7.954 7.139 -2.153 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.432 4.777 -1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.953 7.256 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.098 5.905 0.550 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.409 6.036 -1.286 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.341 8.059 -2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.799 7.088 -2.992 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.910 8.567 -2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.309 8.075 -0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.838 8.580 0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.010 7.109 0.877 1.00 0.00 H new ATOM 480 N ALA A 4 -8.992 5.139 0.273 1.00 0.00 N ATOM 481 CA ALA A 4 -9.883 4.362 1.125 1.00 0.00 C ATOM 482 C ALA A 4 -10.589 3.305 0.291 1.00 0.00 C ATOM 483 O ALA A 4 -10.820 2.186 0.752 1.00 0.00 O ATOM 484 CB ALA A 4 -10.887 5.255 1.839 1.00 0.00 C ATOM 0 H ALA A 4 -9.195 6.138 0.241 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.289 3.870 1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.536 4.644 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.355 5.975 2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.490 5.786 1.102 1.00 0.00 H new ATOM 490 N GLY A 5 -10.891 3.661 -0.954 1.00 0.00 N ATOM 491 CA GLY A 5 -11.532 2.731 -1.860 1.00 0.00 C ATOM 492 C GLY A 5 -10.660 1.516 -2.116 1.00 0.00 C ATOM 493 O GLY A 5 -11.127 0.376 -2.030 1.00 0.00 O ATOM 0 H GLY A 5 -10.701 4.581 -1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.487 2.413 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.748 3.231 -2.804 1.00 0.00 H new ATOM 497 N LEU A 6 -9.380 1.753 -2.400 1.00 0.00 N ATOM 498 CA LEU A 6 -8.445 0.664 -2.637 1.00 0.00 C ATOM 499 C LEU A 6 -8.131 -0.029 -1.317 1.00 0.00 C ATOM 500 O LEU A 6 -8.100 -1.253 -1.236 1.00 0.00 O ATOM 501 CB LEU A 6 -7.159 1.190 -3.282 1.00 0.00 C ATOM 502 CG LEU A 6 -6.157 0.114 -3.707 1.00 0.00 C ATOM 503 CD1 LEU A 6 -6.748 -0.768 -4.797 1.00 0.00 C ATOM 504 CD2 LEU A 6 -4.861 0.751 -4.181 1.00 0.00 C ATOM 0 H LEU A 6 -8.972 2.685 -2.470 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.898 -0.053 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.426 1.782 -4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.668 1.864 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.937 -0.511 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.020 -1.527 -5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.650 -1.253 -4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.998 -0.157 -5.664 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.160 -0.029 -4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.065 1.401 -5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.427 1.339 -3.372 1.00 0.00 H new ATOM 516 N SER A 7 -7.923 0.786 -0.291 1.00 0.00 N ATOM 517 CA SER A 7 -7.621 0.327 1.059 1.00 0.00 C ATOM 518 C SER A 7 -8.640 -0.713 1.524 1.00 0.00 C ATOM 519 O SER A 7 -8.275 -1.744 2.097 1.00 0.00 O ATOM 520 CB SER A 7 -7.608 1.538 2.006 1.00 0.00 C ATOM 521 OG SER A 7 -7.315 1.162 3.343 1.00 0.00 O ATOM 0 H SER A 7 -7.960 1.802 -0.375 1.00 0.00 H new ATOM 0 HA SER A 7 -6.641 -0.151 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.868 2.260 1.662 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.578 2.035 1.973 1.00 0.00 H new ATOM 0 HG SER A 7 -7.314 1.958 3.914 1.00 0.00 H new ATOM 527 N SER A 8 -9.915 -0.444 1.255 1.00 0.00 N ATOM 528 CA SER A 8 -10.984 -1.356 1.628 1.00 0.00 C ATOM 529 C SER A 8 -10.765 -2.727 0.990 1.00 0.00 C ATOM 530 O SER A 8 -10.904 -3.755 1.646 1.00 0.00 O ATOM 531 CB SER A 8 -12.339 -0.783 1.210 1.00 0.00 C ATOM 532 OG SER A 8 -12.576 0.465 1.834 1.00 0.00 O ATOM 0 H SER A 8 -10.230 0.401 0.779 1.00 0.00 H new ATOM 0 HA SER A 8 -10.976 -1.476 2.711 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.369 -0.664 0.127 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.131 -1.483 1.476 1.00 0.00 H new ATOM 0 HG SER A 8 -11.946 1.130 1.486 1.00 0.00 H new ATOM 538 N SER A 9 -10.395 -2.735 -0.284 1.00 0.00 N ATOM 539 CA SER A 9 -10.135 -3.976 -0.996 1.00 0.00 C ATOM 540 C SER A 9 -8.809 -4.586 -0.560 1.00 0.00 C ATOM 541 O SER A 9 -8.701 -5.803 -0.455 1.00 0.00 O ATOM 542 CB SER A 9 -10.162 -3.739 -2.503 1.00 0.00 C ATOM 543 OG SER A 9 -11.465 -3.355 -2.915 1.00 0.00 O ATOM 0 H SER A 9 -10.268 -1.893 -0.845 1.00 0.00 H new ATOM 0 HA SER A 9 -10.923 -4.687 -0.748 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.445 -2.963 -2.769 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.859 -4.646 -3.027 1.00 0.00 H new ATOM 0 HG SER A 9 -11.471 -3.204 -3.883 1.00 0.00 H new ATOM 549 N CYS A 10 -7.816 -3.744 -0.294 1.00 0.00 N ATOM 550 CA CYS A 10 -6.506 -4.216 0.145 1.00 0.00 C ATOM 551 C CYS A 10 -6.632 -4.988 1.455 1.00 0.00 C ATOM 552 O CYS A 10 -5.973 -6.004 1.655 1.00 0.00 O ATOM 553 CB CYS A 10 -5.532 -3.048 0.326 1.00 0.00 C ATOM 554 SG CYS A 10 -5.136 -2.145 -1.208 1.00 0.00 S ATOM 0 H CYS A 10 -7.893 -2.730 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.113 -4.878 -0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.955 -2.347 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.606 -3.428 0.758 1.00 0.00 H new ATOM 559 N CYS A 11 -7.477 -4.499 2.348 1.00 0.00 N ATOM 560 CA CYS A 11 -7.676 -5.151 3.630 1.00 0.00 C ATOM 561 C CYS A 11 -8.645 -6.323 3.491 1.00 0.00 C ATOM 562 O CYS A 11 -8.425 -7.396 4.052 1.00 0.00 O ATOM 563 CB CYS A 11 -8.197 -4.148 4.663 1.00 0.00 C ATOM 564 SG CYS A 11 -8.363 -4.833 6.343 1.00 0.00 S ATOM 0 H CYS A 11 -8.034 -3.656 2.209 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.716 -5.537 3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.523 -3.292 4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.168 -3.776 4.336 1.00 0.00 H new ATOM 569 N LYS A 12 -9.718 -6.101 2.740 1.00 0.00 N ATOM 570 CA LYS A 12 -10.741 -7.118 2.514 1.00 0.00 C ATOM 571 C LYS A 12 -10.186 -8.329 1.782 1.00 0.00 C ATOM 572 O LYS A 12 -10.405 -9.468 2.190 1.00 0.00 O ATOM 573 CB LYS A 12 -11.882 -6.515 1.694 1.00 0.00 C ATOM 574 CG LYS A 12 -12.944 -7.501 1.240 1.00 0.00 C ATOM 575 CD LYS A 12 -14.212 -6.791 0.778 1.00 0.00 C ATOM 576 CE LYS A 12 -13.916 -5.545 -0.054 1.00 0.00 C ATOM 577 NZ LYS A 12 -13.145 -5.845 -1.293 1.00 0.00 N ATOM 0 H LYS A 12 -9.904 -5.214 2.272 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.101 -7.450 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.362 -5.736 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.459 -6.031 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.551 -8.110 0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.184 -8.179 2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.817 -7.481 0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.805 -6.510 1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.856 -5.063 -0.324 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.356 -4.833 0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.827 -4.955 -1.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.318 -6.428 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.751 -6.361 -1.963 1.00 0.00 H new ATOM 591 N TRP A 13 -9.498 -8.074 0.686 1.00 0.00 N ATOM 592 CA TRP A 13 -8.947 -9.140 -0.125 1.00 0.00 C ATOM 593 C TRP A 13 -7.426 -9.057 -0.201 1.00 0.00 C ATOM 594 O TRP A 13 -6.723 -10.020 0.096 1.00 0.00 O ATOM 595 CB TRP A 13 -9.538 -9.061 -1.536 1.00 0.00 C ATOM 596 CG TRP A 13 -11.025 -9.260 -1.581 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.774 -10.044 -0.752 1.00 0.00 C ATOM 598 CD2 TRP A 13 -11.940 -8.659 -2.501 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.101 -9.960 -1.096 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.228 -9.120 -2.169 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.799 -7.775 -3.573 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.364 -8.724 -2.866 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -12.928 -7.384 -4.269 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.196 -7.857 -3.912 1.00 0.00 C ATOM 0 H TRP A 13 -9.307 -7.135 0.337 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.208 -10.091 0.339 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.298 -8.089 -1.967 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.061 -9.814 -2.163 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.381 -10.643 0.056 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -13.867 -10.445 -0.628 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.825 -7.403 -3.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.344 -9.087 -2.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.830 -6.703 -5.101 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.059 -7.531 -4.473 1.00 0.00 H new ATOM 615 N GLY A 14 -6.937 -7.900 -0.610 1.00 0.00 N ATOM 616 CA GLY A 14 -5.517 -7.680 -0.745 1.00 0.00 C ATOM 617 C GLY A 14 -5.216 -6.842 -1.966 1.00 0.00 C ATOM 618 O GLY A 14 -6.125 -6.524 -2.733 1.00 0.00 O ATOM 0 H GLY A 14 -7.512 -7.094 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.136 -7.182 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.002 -8.638 -0.820 1.00 0.00 H new ATOM 622 N CYS A 15 -3.959 -6.472 -2.143 1.00 0.00 N ATOM 623 CA CYS A 15 -3.557 -5.653 -3.277 1.00 0.00 C ATOM 624 C CYS A 15 -2.144 -6.008 -3.731 1.00 0.00 C ATOM 625 O CYS A 15 -1.287 -6.372 -2.914 1.00 0.00 O ATOM 626 CB CYS A 15 -3.634 -4.166 -2.919 1.00 0.00 C ATOM 627 SG CYS A 15 -5.329 -3.538 -2.671 1.00 0.00 S ATOM 0 H CYS A 15 -3.197 -6.726 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.245 -5.855 -4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.059 -3.993 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.158 -3.589 -3.712 1.00 0.00 H new ATOM 632 N SER A 16 -1.916 -5.906 -5.034 1.00 0.00 N ATOM 633 CA SER A 16 -0.621 -6.206 -5.622 1.00 0.00 C ATOM 634 C SER A 16 0.200 -4.934 -5.747 1.00 0.00 C ATOM 635 O SER A 16 -0.316 -3.829 -5.551 1.00 0.00 O ATOM 636 CB SER A 16 -0.804 -6.862 -6.990 1.00 0.00 C ATOM 637 OG SER A 16 -1.861 -7.803 -6.959 1.00 0.00 O ATOM 0 H SER A 16 -2.622 -5.614 -5.709 1.00 0.00 H new ATOM 0 HA SER A 16 -0.089 -6.902 -4.973 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.013 -6.099 -7.739 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.121 -7.357 -7.288 1.00 0.00 H new ATOM 0 HG SER A 16 -2.719 -7.333 -7.020 1.00 0.00 H new ATOM 643 N LYS A 17 1.478 -5.090 -6.069 1.00 0.00 N ATOM 644 CA LYS A 17 2.374 -3.951 -6.217 1.00 0.00 C ATOM 645 C LYS A 17 1.826 -2.959 -7.213 1.00 0.00 C ATOM 646 O LYS A 17 1.956 -1.763 -7.029 1.00 0.00 O ATOM 647 CB LYS A 17 3.757 -4.393 -6.692 1.00 0.00 C ATOM 648 CG LYS A 17 4.741 -3.235 -6.816 1.00 0.00 C ATOM 649 CD LYS A 17 5.991 -3.621 -7.590 1.00 0.00 C ATOM 650 CE LYS A 17 6.878 -2.411 -7.865 1.00 0.00 C ATOM 651 NZ LYS A 17 7.326 -1.737 -6.611 1.00 0.00 N ATOM 0 H LYS A 17 1.917 -5.996 -6.233 1.00 0.00 H new ATOM 0 HA LYS A 17 2.456 -3.484 -5.236 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.157 -5.129 -5.995 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.662 -4.888 -7.659 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.252 -2.397 -7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.024 -2.893 -5.820 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.554 -4.365 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.706 -4.086 -8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.751 -2.726 -8.437 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.333 -1.697 -8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.136 -1.119 -6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.546 -1.168 -6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.609 -2.454 -5.913 1.00 0.00 H new ATOM 665 N SER A 18 1.232 -3.466 -8.266 1.00 0.00 N ATOM 666 CA SER A 18 0.671 -2.621 -9.313 1.00 0.00 C ATOM 667 C SER A 18 -0.387 -1.663 -8.758 1.00 0.00 C ATOM 668 O SER A 18 -0.327 -0.449 -8.984 1.00 0.00 O ATOM 669 CB SER A 18 0.080 -3.511 -10.403 1.00 0.00 C ATOM 670 OG SER A 18 -0.131 -4.824 -9.907 1.00 0.00 O ATOM 0 H SER A 18 1.120 -4.467 -8.429 1.00 0.00 H new ATOM 0 HA SER A 18 1.466 -2.005 -9.733 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.863 -3.091 -10.753 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.752 -3.543 -11.260 1.00 0.00 H new ATOM 0 HG SER A 18 -1.072 -4.932 -9.657 1.00 0.00 H new ATOM 676 N GLU A 19 -1.340 -2.220 -8.025 1.00 0.00 N ATOM 677 CA GLU A 19 -2.418 -1.449 -7.430 1.00 0.00 C ATOM 678 C GLU A 19 -1.875 -0.425 -6.449 1.00 0.00 C ATOM 679 O GLU A 19 -2.295 0.731 -6.442 1.00 0.00 O ATOM 680 CB GLU A 19 -3.403 -2.371 -6.698 1.00 0.00 C ATOM 681 CG GLU A 19 -4.103 -3.392 -7.584 1.00 0.00 C ATOM 682 CD GLU A 19 -3.301 -4.665 -7.754 1.00 0.00 C ATOM 683 OE1 GLU A 19 -2.256 -4.630 -8.436 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.692 -5.697 -7.173 1.00 0.00 O ATOM 0 H GLU A 19 -1.386 -3.219 -7.827 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.936 -0.932 -8.237 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.866 -2.901 -5.912 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.159 -1.756 -6.209 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.075 -3.634 -7.154 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.289 -2.951 -8.563 1.00 0.00 H new ATOM 691 N ILE A 20 -0.955 -0.864 -5.609 1.00 0.00 N ATOM 692 CA ILE A 20 -0.374 0.003 -4.600 1.00 0.00 C ATOM 693 C ILE A 20 0.551 1.065 -5.206 1.00 0.00 C ATOM 694 O ILE A 20 0.515 2.228 -4.806 1.00 0.00 O ATOM 695 CB ILE A 20 0.396 -0.826 -3.564 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.463 -1.995 -3.073 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.799 0.048 -2.393 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.253 -2.914 -2.105 1.00 0.00 C ATOM 0 H ILE A 20 -0.594 -1.818 -5.606 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.199 0.524 -4.114 1.00 0.00 H new ATOM 0 HB ILE A 20 1.294 -1.225 -4.035 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.357 -1.600 -2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.795 -2.576 -3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.345 -0.550 -1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.436 0.859 -2.746 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.093 0.464 -1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.418 -3.717 -1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.132 -3.339 -2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.562 -2.348 -1.226 1.00 0.00 H new ATOM 710 N SER A 21 1.370 0.665 -6.171 1.00 0.00 N ATOM 711 CA SER A 21 2.297 1.587 -6.822 1.00 0.00 C ATOM 712 C SER A 21 1.546 2.650 -7.611 1.00 0.00 C ATOM 713 O SER A 21 2.090 3.709 -7.914 1.00 0.00 O ATOM 714 CB SER A 21 3.267 0.845 -7.743 1.00 0.00 C ATOM 715 OG SER A 21 4.004 -0.134 -7.028 1.00 0.00 O ATOM 0 H SER A 21 1.412 -0.292 -6.521 1.00 0.00 H new ATOM 0 HA SER A 21 2.873 2.074 -6.035 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.713 0.368 -8.552 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.953 1.557 -8.203 1.00 0.00 H new ATOM 0 HG SER A 21 3.385 -0.770 -6.612 1.00 0.00 H new ATOM 721 N SER A 22 0.290 2.364 -7.939 1.00 0.00 N ATOM 722 CA SER A 22 -0.535 3.304 -8.682 1.00 0.00 C ATOM 723 C SER A 22 -0.819 4.548 -7.841 1.00 0.00 C ATOM 724 O SER A 22 -1.334 5.547 -8.341 1.00 0.00 O ATOM 725 CB SER A 22 -1.845 2.638 -9.117 1.00 0.00 C ATOM 726 OG SER A 22 -2.608 3.499 -9.947 1.00 0.00 O ATOM 0 H SER A 22 -0.177 1.489 -7.701 1.00 0.00 H new ATOM 0 HA SER A 22 0.009 3.611 -9.575 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.626 1.714 -9.651 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.428 2.367 -8.237 1.00 0.00 H new ATOM 0 HG SER A 22 -2.491 4.426 -9.652 1.00 0.00 H new ATOM 732 N LEU A 23 -0.474 4.471 -6.563 1.00 0.00 N ATOM 733 CA LEU A 23 -0.679 5.578 -5.638 1.00 0.00 C ATOM 734 C LEU A 23 0.650 6.213 -5.234 1.00 0.00 C ATOM 735 O LEU A 23 0.752 6.844 -4.181 1.00 0.00 O ATOM 736 CB LEU A 23 -1.408 5.082 -4.396 1.00 0.00 C ATOM 737 CG LEU A 23 -2.848 4.613 -4.622 1.00 0.00 C ATOM 738 CD1 LEU A 23 -3.461 4.137 -3.315 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.686 5.729 -5.228 1.00 0.00 C ATOM 0 H LEU A 23 -0.047 3.647 -6.140 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.281 6.335 -6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.839 4.258 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.417 5.883 -3.657 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.832 3.778 -5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.485 3.807 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.875 3.307 -2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.463 4.955 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.706 5.376 -5.381 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.696 6.585 -4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.258 6.027 -6.185 1.00 0.00 H new ATOM 751 N CYS A 24 1.660 6.048 -6.072 1.00 0.00 N ATOM 752 CA CYS A 24 2.977 6.613 -5.804 1.00 0.00 C ATOM 753 C CYS A 24 3.132 7.982 -6.456 1.00 0.00 C ATOM 754 O CYS A 24 4.102 8.699 -6.107 1.00 0.00 O ATOM 755 CB CYS A 24 4.086 5.681 -6.298 1.00 0.00 C ATOM 756 SG CYS A 24 4.284 4.165 -5.309 1.00 0.00 S ATOM 757 OXT CYS A 24 2.300 8.326 -7.314 1.00 0.00 O ATOM 0 H CYS A 24 1.595 5.527 -6.946 1.00 0.00 H new ATOM 0 HA CYS A 24 3.066 6.727 -4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.878 5.403 -7.331 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.030 6.226 -6.299 1.00 0.00 H new TER 762 CYS A 24