USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 MET CE :methyl 159:sc= -0.13 (180deg=-0.776) USER MOD Set 1.2: B 5 TYR OH : rot 156:sc= -0.66 USER MOD Set 2.1: A 16 SER OG : rot -117:sc= 1.27 USER MOD Set 2.2: A 18 THR OG1 : rot 70:sc= 1.42 USER MOD Single : A 7 GLN : amide:sc= -1.19! C(o=-1.2!,f=-3.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 74:sc= 0.177 USER MOD Single : A 21 SER OG : rot 93:sc= -0.242 USER MOD Single : B 21 THR OG1 : rot 68:sc= -0.267 USER MOD Single : B 25 SER OG : rot -156:sc= 0.467 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.873 -11.600 0.323 1.00 0.00 N ATOM 62 CA TYR B 5 3.199 -11.154 1.527 1.00 0.00 C ATOM 63 C TYR B 5 2.313 -9.968 1.180 1.00 0.00 C ATOM 64 O TYR B 5 2.682 -9.135 0.352 1.00 0.00 O ATOM 65 CB TYR B 5 4.212 -10.794 2.628 1.00 0.00 C ATOM 66 CG TYR B 5 5.103 -9.608 2.317 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.704 -8.313 2.630 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.342 -9.783 1.712 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.513 -7.229 2.349 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.157 -8.703 1.429 1.00 0.00 C ATOM 71 CZ TYR B 5 6.738 -7.429 1.750 1.00 0.00 C ATOM 72 OH TYR B 5 7.544 -6.351 1.466 1.00 0.00 O ATOM 0 HA TYR B 5 2.581 -11.962 1.919 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.667 -10.588 3.549 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.842 -11.663 2.819 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.745 -8.152 3.101 1.00 0.00 H new ATOM 0 HD2 TYR B 5 6.673 -10.779 1.459 1.00 0.00 H new ATOM 0 HE1 TYR B 5 5.187 -6.230 2.597 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.117 -8.856 0.959 1.00 0.00 H new ATOM 0 HH TYR B 5 8.477 -6.646 1.410 1.00 0.00 H new ATOM 82 N GLY B 6 1.140 -9.909 1.783 1.00 0.00 N ATOM 83 CA GLY B 6 0.221 -8.831 1.493 1.00 0.00 C ATOM 84 C GLY B 6 -0.827 -8.675 2.566 1.00 0.00 C ATOM 85 O GLY B 6 -1.081 -9.602 3.334 1.00 0.00 O ATOM 0 H GLY B 6 0.806 -10.587 2.468 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.777 -7.899 1.391 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.266 -9.018 0.536 1.00 0.00 H new ATOM 89 N VAL B 7 -1.428 -7.500 2.623 1.00 0.00 N ATOM 90 CA VAL B 7 -2.451 -7.204 3.609 1.00 0.00 C ATOM 91 C VAL B 7 -3.528 -6.324 2.986 1.00 0.00 C ATOM 92 O VAL B 7 -3.246 -5.549 2.075 1.00 0.00 O ATOM 93 CB VAL B 7 -1.839 -6.518 4.858 1.00 0.00 C ATOM 94 CG1 VAL B 7 -1.115 -5.235 4.480 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.898 -6.250 5.919 1.00 0.00 C ATOM 0 H VAL B 7 -1.222 -6.727 1.990 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.902 -8.141 3.934 1.00 0.00 H new ATOM 0 HB VAL B 7 -1.108 -7.205 5.283 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.696 -4.776 5.376 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.311 -5.463 3.780 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.818 -4.545 4.013 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.436 -5.769 6.781 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.668 -5.597 5.508 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.350 -7.193 6.229 1.00 0.00 H new ATOM 105 N ARG B 8 -4.759 -6.467 3.465 1.00 0.00 N ATOM 106 CA ARG B 8 -5.882 -5.690 2.952 1.00 0.00 C ATOM 107 C ARG B 8 -5.758 -4.231 3.376 1.00 0.00 C ATOM 108 O ARG B 8 -5.790 -3.922 4.567 1.00 0.00 O ATOM 109 CB ARG B 8 -7.205 -6.257 3.471 1.00 0.00 C ATOM 110 CG ARG B 8 -7.588 -7.594 2.859 1.00 0.00 C ATOM 111 CD ARG B 8 -7.891 -7.453 1.377 1.00 0.00 C ATOM 112 NE ARG B 8 -8.402 -8.691 0.789 1.00 0.00 N ATOM 113 CZ ARG B 8 -9.603 -9.212 1.049 1.00 0.00 C ATOM 114 NH1 ARG B 8 -10.446 -8.587 1.868 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.973 -10.345 0.465 1.00 0.00 N ATOM 0 H ARG B 8 -5.005 -7.117 4.211 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.867 -5.751 1.864 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -7.140 -6.370 4.553 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.999 -5.538 3.273 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.776 -8.308 3.001 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.460 -7.997 3.375 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.622 -6.658 1.233 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.985 -7.152 0.851 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.799 -9.191 0.135 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.176 -7.704 2.301 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.362 -8.991 2.062 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.340 -10.816 -0.181 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.890 -10.745 0.663 1.00 0.00 H new ATOM 129 N LEU B 9 -5.619 -3.344 2.404 1.00 0.00 N ATOM 130 CA LEU B 9 -5.487 -1.920 2.678 1.00 0.00 C ATOM 131 C LEU B 9 -6.422 -1.131 1.769 1.00 0.00 C ATOM 132 O LEU B 9 -6.463 -1.372 0.564 1.00 0.00 O ATOM 133 CB LEU B 9 -4.041 -1.476 2.455 1.00 0.00 C ATOM 134 CG LEU B 9 -2.982 -2.285 3.206 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.588 -1.875 2.768 1.00 0.00 C ATOM 136 CD2 LEU B 9 -3.139 -2.112 4.708 1.00 0.00 C ATOM 0 H LEU B 9 -5.594 -3.585 1.413 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.757 -1.730 3.717 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.824 -1.527 1.388 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.951 -0.430 2.749 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.124 -3.339 2.965 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.848 -2.461 3.313 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.476 -2.053 1.698 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.438 -0.816 2.977 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.376 -2.696 5.223 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -3.027 -1.059 4.967 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -4.127 -2.457 5.013 1.00 0.00 H new ATOM 148 N CYS B 10 -7.181 -0.205 2.349 1.00 0.00 N ATOM 149 CA CYS B 10 -8.130 0.595 1.577 1.00 0.00 C ATOM 150 C CYS B 10 -8.163 2.050 2.054 1.00 0.00 C ATOM 151 O CYS B 10 -8.045 2.328 3.252 1.00 0.00 O ATOM 152 CB CYS B 10 -9.537 -0.004 1.697 1.00 0.00 C ATOM 153 SG CYS B 10 -9.666 -1.732 1.140 1.00 0.00 S ATOM 0 H CYS B 10 -7.159 0.010 3.346 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.802 0.581 0.538 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.857 0.055 2.737 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.229 0.605 1.116 1.00 0.00 H new ATOM 158 N GLY B 11 -8.335 2.971 1.108 1.00 0.00 N ATOM 159 CA GLY B 11 -8.406 4.387 1.425 1.00 0.00 C ATOM 160 C GLY B 11 -7.188 4.909 2.160 1.00 0.00 C ATOM 161 O GLY B 11 -6.056 4.563 1.828 1.00 0.00 O ATOM 0 H GLY B 11 -8.427 2.757 0.115 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.531 4.951 0.501 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.292 4.570 2.033 1.00 0.00 H new ATOM 165 N ARG B 12 -7.429 5.751 3.165 1.00 0.00 N ATOM 166 CA ARG B 12 -6.355 6.339 3.960 1.00 0.00 C ATOM 167 C ARG B 12 -5.547 5.262 4.678 1.00 0.00 C ATOM 168 O ARG B 12 -4.370 5.458 4.960 1.00 0.00 O ATOM 169 CB ARG B 12 -6.913 7.351 4.972 1.00 0.00 C ATOM 170 CG ARG B 12 -5.839 8.048 5.810 1.00 0.00 C ATOM 171 CD ARG B 12 -4.917 8.914 4.956 1.00 0.00 C ATOM 172 NE ARG B 12 -3.721 9.341 5.693 1.00 0.00 N ATOM 173 CZ ARG B 12 -2.731 10.082 5.172 1.00 0.00 C ATOM 174 NH1 ARG B 12 -2.838 10.591 3.951 1.00 0.00 N ATOM 175 NH2 ARG B 12 -1.641 10.340 5.880 1.00 0.00 N ATOM 0 H ARG B 12 -8.365 6.041 3.448 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.689 6.865 3.276 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.488 8.106 4.436 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -7.605 6.838 5.640 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -6.317 8.667 6.569 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -5.247 7.299 6.336 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -4.616 8.357 4.069 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -5.462 9.792 4.611 1.00 0.00 H new ATOM 0 HE ARG B 12 -3.637 9.055 6.668 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -3.679 10.420 3.399 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -2.080 11.153 3.564 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -1.550 9.975 6.828 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -0.893 10.904 5.477 1.00 0.00 H new ATOM 189 N GLU B 13 -6.171 4.124 4.956 1.00 0.00 N ATOM 190 CA GLU B 13 -5.484 3.029 5.625 1.00 0.00 C ATOM 191 C GLU B 13 -4.373 2.506 4.735 1.00 0.00 C ATOM 192 O GLU B 13 -3.247 2.283 5.186 1.00 0.00 O ATOM 193 CB GLU B 13 -6.478 1.933 5.979 1.00 0.00 C ATOM 194 CG GLU B 13 -7.584 2.446 6.881 1.00 0.00 C ATOM 195 CD GLU B 13 -7.021 3.076 8.137 1.00 0.00 C ATOM 196 OE1 GLU B 13 -6.762 2.336 9.103 1.00 0.00 O ATOM 197 OE2 GLU B 13 -6.761 4.301 8.134 1.00 0.00 O ATOM 0 H GLU B 13 -7.148 3.937 4.729 1.00 0.00 H new ATOM 0 HA GLU B 13 -5.036 3.386 6.553 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.913 1.528 5.065 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.956 1.114 6.474 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -8.185 3.178 6.342 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -8.248 1.624 7.150 1.00 0.00 H new ATOM 204 N PHE B 14 -4.686 2.378 3.454 1.00 0.00 N ATOM 205 CA PHE B 14 -3.711 1.951 2.467 1.00 0.00 C ATOM 206 C PHE B 14 -2.616 3.003 2.394 1.00 0.00 C ATOM 207 O PHE B 14 -1.426 2.696 2.358 1.00 0.00 O ATOM 208 CB PHE B 14 -4.386 1.798 1.102 1.00 0.00 C ATOM 209 CG PHE B 14 -3.427 1.572 -0.028 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.640 0.436 -0.074 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.315 2.503 -1.047 1.00 0.00 C ATOM 212 CE1 PHE B 14 -1.758 0.231 -1.115 1.00 0.00 C ATOM 213 CE2 PHE B 14 -2.435 2.303 -2.088 1.00 0.00 C ATOM 214 CZ PHE B 14 -1.656 1.165 -2.123 1.00 0.00 C ATOM 0 H PHE B 14 -5.614 2.566 3.074 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.285 0.988 2.749 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.085 0.963 1.145 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -4.972 2.694 0.895 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.717 -0.299 0.714 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -3.924 3.395 -1.025 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.148 -0.660 -1.140 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -2.355 3.037 -2.876 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.967 1.006 -2.939 1.00 0.00 H new ATOM 224 N ILE B 15 -3.059 4.252 2.399 1.00 0.00 N ATOM 225 CA ILE B 15 -2.177 5.405 2.355 1.00 0.00 C ATOM 226 C ILE B 15 -1.179 5.386 3.506 1.00 0.00 C ATOM 227 O ILE B 15 0.020 5.585 3.309 1.00 0.00 O ATOM 228 CB ILE B 15 -2.998 6.708 2.448 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.987 6.812 1.281 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.080 7.917 2.483 1.00 0.00 C ATOM 231 CD1 ILE B 15 -3.340 6.739 -0.087 1.00 0.00 C ATOM 0 H ILE B 15 -4.049 4.494 2.434 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.636 5.362 1.410 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.569 6.685 3.376 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.720 6.010 1.368 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.532 7.752 1.364 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.678 8.826 2.549 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.424 7.851 3.351 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.478 7.943 1.575 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.107 6.820 -0.857 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -2.628 7.557 -0.197 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -2.819 5.788 -0.193 1.00 0.00 H new ATOM 243 N ARG B 16 -1.687 5.152 4.709 1.00 0.00 N ATOM 244 CA ARG B 16 -0.847 5.121 5.897 1.00 0.00 C ATOM 245 C ARG B 16 0.195 4.022 5.800 1.00 0.00 C ATOM 246 O ARG B 16 1.316 4.194 6.257 1.00 0.00 O ATOM 247 CB ARG B 16 -1.690 4.948 7.159 1.00 0.00 C ATOM 248 CG ARG B 16 -2.671 6.085 7.386 1.00 0.00 C ATOM 249 CD ARG B 16 -3.388 5.974 8.725 1.00 0.00 C ATOM 250 NE ARG B 16 -4.081 4.698 8.895 1.00 0.00 N ATOM 251 CZ ARG B 16 -3.578 3.656 9.572 1.00 0.00 C ATOM 252 NH1 ARG B 16 -2.357 3.726 10.098 1.00 0.00 N ATOM 253 NH2 ARG B 16 -4.295 2.554 9.734 1.00 0.00 N ATOM 0 H ARG B 16 -2.677 4.981 4.887 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.328 6.078 5.960 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.241 4.010 7.094 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.028 4.870 8.022 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.139 7.035 7.339 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -3.407 6.092 6.582 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -2.664 6.099 9.530 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -4.108 6.787 8.815 1.00 0.00 H new ATOM 0 HE ARG B 16 -5.004 4.594 8.473 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -1.801 4.574 9.986 1.00 0.00 H new ATOM 0 HH12 ARG B 16 -1.977 2.931 10.613 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -5.235 2.495 9.343 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -3.907 1.764 10.250 1.00 0.00 H new ATOM 267 N ALA B 17 -0.170 2.903 5.191 1.00 0.00 N ATOM 268 CA ALA B 17 0.760 1.795 5.026 1.00 0.00 C ATOM 269 C ALA B 17 1.882 2.184 4.065 1.00 0.00 C ATOM 270 O ALA B 17 3.045 1.836 4.278 1.00 0.00 O ATOM 271 CB ALA B 17 0.030 0.558 4.535 1.00 0.00 C ATOM 0 H ALA B 17 -1.099 2.738 4.804 1.00 0.00 H new ATOM 0 HA ALA B 17 1.204 1.563 5.994 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.740 -0.261 4.417 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.734 0.275 5.259 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.441 0.771 3.575 1.00 0.00 H new ATOM 277 N VAL B 18 1.528 2.940 3.029 1.00 0.00 N ATOM 278 CA VAL B 18 2.501 3.415 2.052 1.00 0.00 C ATOM 279 C VAL B 18 3.457 4.370 2.739 1.00 0.00 C ATOM 280 O VAL B 18 4.674 4.303 2.563 1.00 0.00 O ATOM 281 CB VAL B 18 1.813 4.148 0.877 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.836 4.642 -0.130 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.789 3.254 0.197 1.00 0.00 C ATOM 0 H VAL B 18 0.570 3.237 2.845 1.00 0.00 H new ATOM 0 HA VAL B 18 3.034 2.553 1.650 1.00 0.00 H new ATOM 0 HB VAL B 18 1.291 5.012 1.288 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.326 5.154 -0.946 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.523 5.333 0.358 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.395 3.794 -0.527 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.322 3.796 -0.625 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.284 2.363 -0.190 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.026 2.960 0.918 1.00 0.00 H new ATOM 293 N ILE B 19 2.884 5.244 3.544 1.00 0.00 N ATOM 294 CA ILE B 19 3.657 6.216 4.292 1.00 0.00 C ATOM 295 C ILE B 19 4.481 5.514 5.357 1.00 0.00 C ATOM 296 O ILE B 19 5.609 5.905 5.628 1.00 0.00 O ATOM 297 CB ILE B 19 2.757 7.299 4.906 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.141 8.129 3.781 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.529 8.196 5.860 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.122 8.465 2.681 1.00 0.00 C ATOM 0 H ILE B 19 1.877 5.300 3.697 1.00 0.00 H new ATOM 0 HA ILE B 19 4.335 6.719 3.603 1.00 0.00 H new ATOM 0 HB ILE B 19 1.972 6.812 5.484 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.300 7.583 3.354 1.00 0.00 H new ATOM 0 HG13 ILE B 19 1.742 9.054 4.198 1.00 0.00 H new ATOM 0 HG21 ILE B 19 2.859 8.949 6.274 1.00 0.00 H new ATOM 0 HG22 ILE B 19 3.944 7.595 6.669 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.339 8.688 5.322 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.621 9.055 1.914 1.00 0.00 H new ATOM 0 HD12 ILE B 19 3.951 9.038 3.096 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.503 7.544 2.239 1.00 0.00 H new ATOM 312 N PHE B 20 3.923 4.451 5.921 1.00 0.00 N ATOM 313 CA PHE B 20 4.612 3.645 6.921 1.00 0.00 C ATOM 314 C PHE B 20 5.897 3.099 6.317 1.00 0.00 C ATOM 315 O PHE B 20 6.940 3.059 6.962 1.00 0.00 O ATOM 316 CB PHE B 20 3.729 2.477 7.366 1.00 0.00 C ATOM 317 CG PHE B 20 3.140 2.629 8.738 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.660 3.850 9.180 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.064 1.535 9.583 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.116 3.977 10.444 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.521 1.654 10.844 1.00 0.00 C ATOM 322 CZ PHE B 20 2.045 2.877 11.278 1.00 0.00 C ATOM 0 H PHE B 20 2.983 4.124 5.699 1.00 0.00 H new ATOM 0 HA PHE B 20 4.836 4.267 7.787 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.918 2.357 6.648 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.319 1.561 7.337 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.711 4.712 8.531 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.435 0.577 9.250 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.747 4.935 10.780 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.467 0.792 11.493 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.619 2.973 12.266 1.00 0.00 H new ATOM 332 N THR B 21 5.788 2.700 5.056 1.00 0.00 N ATOM 333 CA THR B 21 6.909 2.166 4.303 1.00 0.00 C ATOM 334 C THR B 21 8.009 3.222 4.145 1.00 0.00 C ATOM 335 O THR B 21 9.196 2.928 4.277 1.00 0.00 O ATOM 336 CB THR B 21 6.431 1.688 2.913 1.00 0.00 C ATOM 337 OG1 THR B 21 5.346 0.762 3.062 1.00 0.00 O ATOM 338 CG2 THR B 21 7.561 1.026 2.140 1.00 0.00 C ATOM 0 H THR B 21 4.916 2.739 4.528 1.00 0.00 H new ATOM 0 HA THR B 21 7.321 1.319 4.851 1.00 0.00 H new ATOM 0 HB THR B 21 6.096 2.561 2.353 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.558 1.234 3.404 1.00 0.00 H new ATOM 0 HG21 THR B 21 7.194 0.700 1.167 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.374 1.739 2.001 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.926 0.163 2.697 1.00 0.00 H new ATOM 346 N CYS B 22 7.597 4.455 3.869 1.00 0.00 N ATOM 347 CA CYS B 22 8.531 5.564 3.697 1.00 0.00 C ATOM 348 C CYS B 22 8.971 6.160 5.032 1.00 0.00 C ATOM 349 O CYS B 22 10.008 6.814 5.114 1.00 0.00 O ATOM 350 CB CYS B 22 7.900 6.663 2.834 1.00 0.00 C ATOM 351 SG CYS B 22 8.043 6.364 1.042 1.00 0.00 S ATOM 0 H CYS B 22 6.616 4.713 3.759 1.00 0.00 H new ATOM 0 HA CYS B 22 9.414 5.162 3.200 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.846 6.756 3.094 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.373 7.616 3.073 1.00 0.00 H new ATOM 356 N GLY B 23 8.158 5.968 6.060 1.00 0.00 N ATOM 357 CA GLY B 23 8.456 6.532 7.359 1.00 0.00 C ATOM 358 C GLY B 23 8.167 8.019 7.363 1.00 0.00 C ATOM 359 O GLY B 23 8.896 8.809 7.959 1.00 0.00 O ATOM 0 H GLY B 23 7.293 5.429 6.017 1.00 0.00 H new ATOM 0 HA2 GLY B 23 7.859 6.036 8.124 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.503 6.357 7.608 1.00 0.00 H new ATOM 363 N GLY B 24 7.097 8.392 6.665 1.00 0.00 N ATOM 364 CA GLY B 24 6.719 9.787 6.555 1.00 0.00 C ATOM 365 C GLY B 24 7.364 10.428 5.343 1.00 0.00 C ATOM 366 O GLY B 24 8.521 10.151 5.036 1.00 0.00 O ATOM 0 H GLY B 24 6.482 7.745 6.171 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.635 9.869 6.481 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.019 10.321 7.457 1.00 0.00 H new ATOM 370 N SER B 25 6.631 11.274 4.631 1.00 0.00 N ATOM 371 CA SER B 25 7.190 11.913 3.450 1.00 0.00 C ATOM 372 C SER B 25 6.537 13.264 3.154 1.00 0.00 C ATOM 373 O SER B 25 7.042 14.303 3.573 1.00 0.00 O ATOM 374 CB SER B 25 7.069 10.975 2.241 1.00 0.00 C ATOM 375 OG SER B 25 5.728 10.559 2.039 1.00 0.00 O ATOM 0 H SER B 25 5.667 11.529 4.845 1.00 0.00 H new ATOM 0 HA SER B 25 8.243 12.111 3.650 1.00 0.00 H new ATOM 0 HB2 SER B 25 7.432 11.483 1.347 1.00 0.00 H new ATOM 0 HB3 SER B 25 7.703 10.102 2.392 1.00 0.00 H new ATOM 0 HG SER B 25 5.719 9.707 1.555 1.00 0.00 H new ATOM 381 N ARG B 26 5.433 13.252 2.412 1.00 0.00 N ATOM 382 CA ARG B 26 4.746 14.490 2.047 1.00 0.00 C ATOM 383 C ARG B 26 3.237 14.294 2.067 1.00 0.00 C ATOM 384 O ARG B 26 2.501 15.064 1.451 1.00 0.00 O ATOM 385 CB ARG B 26 5.151 14.921 0.630 1.00 0.00 C ATOM 386 CG ARG B 26 6.642 14.829 0.339 1.00 0.00 C ATOM 387 CD ARG B 26 6.925 14.966 -1.150 1.00 0.00 C ATOM 388 NE ARG B 26 6.214 13.958 -1.949 1.00 0.00 N ATOM 389 CZ ARG B 26 6.509 12.651 -1.971 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.540 12.179 -1.276 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.777 11.816 -2.702 1.00 0.00 N ATOM 0 H ARG B 26 4.996 12.404 2.053 1.00 0.00 H new ATOM 0 HA ARG B 26 5.029 15.253 2.772 1.00 0.00 H new ATOM 0 HB2 ARG B 26 4.615 14.303 -0.090 1.00 0.00 H new ATOM 0 HB3 ARG B 26 4.826 15.949 0.471 1.00 0.00 H new ATOM 0 HG2 ARG B 26 7.170 15.611 0.885 1.00 0.00 H new ATOM 0 HG3 ARG B 26 7.026 13.874 0.698 1.00 0.00 H new ATOM 0 HD2 ARG B 26 6.633 15.962 -1.483 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.997 14.874 -1.324 1.00 0.00 H new ATOM 0 HE ARG B 26 5.439 14.277 -2.530 1.00 0.00 H new ATOM 0 HH11 ARG B 26 8.114 12.813 -0.720 1.00 0.00 H new ATOM 0 HH12 ARG B 26 7.757 11.183 -1.299 1.00 0.00 H new ATOM 0 HH21 ARG B 26 4.990 12.170 -3.246 1.00 0.00 H new ATOM 0 HH22 ARG B 26 6.002 10.821 -2.718 1.00 0.00 H new ATOM 405 N TRP B 27 2.789 13.251 2.751 1.00 0.00 N ATOM 406 CA TRP B 27 1.372 12.927 2.832 1.00 0.00 C ATOM 407 C TRP B 27 1.163 11.804 3.834 1.00 0.00 C ATOM 408 O TRP B 27 -0.008 11.445 4.105 1.00 0.00 O ATOM 409 CB TRP B 27 0.819 12.537 1.444 1.00 0.00 C ATOM 410 CG TRP B 27 1.625 11.492 0.709 1.00 0.00 C ATOM 411 CD1 TRP B 27 2.932 11.580 0.319 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.159 10.220 0.243 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.313 10.433 -0.329 1.00 0.00 N ATOM 414 CE2 TRP B 27 2.242 9.585 -0.394 1.00 0.00 C ATOM 415 CE3 TRP B 27 -0.060 9.550 0.313 1.00 0.00 C ATOM 416 CZ2 TRP B 27 2.138 8.318 -0.960 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.162 8.292 -0.250 1.00 0.00 C ATOM 418 CH2 TRP B 27 0.930 7.688 -0.877 1.00 0.00 C ATOM 419 OXT TRP B 27 2.180 11.298 4.358 1.00 0.00 O ATOM 0 H TRP B 27 3.394 12.609 3.263 1.00 0.00 H new ATOM 0 HA TRP B 27 0.825 13.807 3.170 1.00 0.00 H new ATOM 0 HB2 TRP B 27 -0.200 12.170 1.565 1.00 0.00 H new ATOM 0 HB3 TRP B 27 0.764 13.433 0.826 1.00 0.00 H new ATOM 0 HD1 TRP B 27 3.573 12.431 0.496 1.00 0.00 H new ATOM 0 HE1 TRP B 27 4.243 10.243 -0.702 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.910 10.005 0.799 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 2.981 7.851 -1.447 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -1.104 7.766 -0.204 1.00 0.00 H new ATOM 0 HH2 TRP B 27 0.816 6.703 -1.305 1.00 0.00 H new ATOM 445 N ASP A 5 -4.005 -1.358 -9.215 1.00 0.00 N ATOM 446 CA ASP A 5 -3.454 -2.639 -8.788 1.00 0.00 C ATOM 447 C ASP A 5 -2.949 -2.536 -7.350 1.00 0.00 C ATOM 448 O ASP A 5 -3.065 -3.470 -6.561 1.00 0.00 O ATOM 449 CB ASP A 5 -2.319 -3.041 -9.723 1.00 0.00 C ATOM 450 CG ASP A 5 -1.450 -4.149 -9.161 1.00 0.00 C ATOM 451 OD1 ASP A 5 -1.945 -5.281 -9.009 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.266 -3.884 -8.864 1.00 0.00 O ATOM 0 HA ASP A 5 -4.233 -3.401 -8.827 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.738 -3.364 -10.676 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.698 -2.169 -9.927 1.00 0.00 H new ATOM 457 N LEU A 6 -2.399 -1.375 -7.026 1.00 0.00 N ATOM 458 CA LEU A 6 -1.872 -1.116 -5.697 1.00 0.00 C ATOM 459 C LEU A 6 -2.971 -1.048 -4.635 1.00 0.00 C ATOM 460 O LEU A 6 -2.924 -1.784 -3.660 1.00 0.00 O ATOM 461 CB LEU A 6 -1.072 0.187 -5.697 1.00 0.00 C ATOM 462 CG LEU A 6 0.448 0.020 -5.658 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.862 -0.727 -4.404 1.00 0.00 C ATOM 464 CD2 LEU A 6 0.947 -0.704 -6.900 1.00 0.00 C ATOM 0 H LEU A 6 -2.306 -0.592 -7.673 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.222 -1.953 -5.440 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.336 0.756 -6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.378 0.782 -4.837 1.00 0.00 H new ATOM 0 HG LEU A 6 0.901 1.011 -5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.946 -0.839 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.543 -0.167 -3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.395 -1.712 -4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.031 -0.810 -6.848 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.488 -1.691 -6.955 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.681 -0.130 -7.787 1.00 0.00 H new ATOM 476 N GLN A 7 -3.934 -0.144 -4.803 1.00 0.00 N ATOM 477 CA GLN A 7 -5.008 0.015 -3.815 1.00 0.00 C ATOM 478 C GLN A 7 -6.222 -0.860 -4.122 1.00 0.00 C ATOM 479 O GLN A 7 -6.628 -1.687 -3.307 1.00 0.00 O ATOM 480 CB GLN A 7 -5.447 1.478 -3.747 1.00 0.00 C ATOM 481 CG GLN A 7 -6.489 1.742 -2.670 1.00 0.00 C ATOM 482 CD GLN A 7 -7.010 3.168 -2.675 1.00 0.00 C ATOM 483 OE1 GLN A 7 -7.756 3.565 -1.780 1.00 0.00 O ATOM 484 NE2 GLN A 7 -6.634 3.943 -3.682 1.00 0.00 N ATOM 0 H GLN A 7 -3.996 0.485 -5.604 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.603 -0.304 -2.855 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.574 2.104 -3.560 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.851 1.775 -4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.325 1.057 -2.808 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.056 1.524 -1.694 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.014 3.576 -4.404 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.964 4.907 -3.735 1.00 0.00 H new ATOM 493 N THR A 8 -6.799 -0.643 -5.293 1.00 0.00 N ATOM 494 CA THR A 8 -7.984 -1.366 -5.746 1.00 0.00 C ATOM 495 C THR A 8 -7.851 -2.883 -5.569 1.00 0.00 C ATOM 496 O THR A 8 -8.714 -3.517 -4.956 1.00 0.00 O ATOM 497 CB THR A 8 -8.252 -1.027 -7.227 1.00 0.00 C ATOM 498 OG1 THR A 8 -8.584 0.361 -7.352 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.354 -1.882 -7.823 1.00 0.00 C ATOM 0 H THR A 8 -6.458 0.045 -5.964 1.00 0.00 H new ATOM 0 HA THR A 8 -8.823 -1.048 -5.127 1.00 0.00 H new ATOM 0 HB THR A 8 -7.340 -1.242 -7.784 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.752 0.574 -8.294 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.505 -1.605 -8.866 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.072 -2.933 -7.763 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.279 -1.723 -7.268 1.00 0.00 H new ATOM 507 N LEU A 9 -6.778 -3.460 -6.092 1.00 0.00 N ATOM 508 CA LEU A 9 -6.570 -4.897 -5.972 1.00 0.00 C ATOM 509 C LEU A 9 -6.204 -5.285 -4.548 1.00 0.00 C ATOM 510 O LEU A 9 -6.523 -6.381 -4.105 1.00 0.00 O ATOM 511 CB LEU A 9 -5.514 -5.405 -6.962 1.00 0.00 C ATOM 512 CG LEU A 9 -6.029 -5.682 -8.381 1.00 0.00 C ATOM 513 CD1 LEU A 9 -6.463 -4.399 -9.075 1.00 0.00 C ATOM 514 CD2 LEU A 9 -4.969 -6.398 -9.202 1.00 0.00 C ATOM 0 H LEU A 9 -6.045 -2.962 -6.598 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.515 -5.378 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.711 -4.670 -7.021 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.078 -6.322 -6.565 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.903 -6.328 -8.297 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.822 -4.631 -10.078 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.263 -3.929 -8.503 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.615 -3.717 -9.142 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.351 -6.586 -10.205 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.076 -5.776 -9.265 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.718 -7.346 -8.725 1.00 0.00 H new ATOM 526 N CYS A 10 -5.563 -4.376 -3.831 1.00 0.00 N ATOM 527 CA CYS A 10 -5.178 -4.630 -2.441 1.00 0.00 C ATOM 528 C CYS A 10 -6.415 -4.933 -1.603 1.00 0.00 C ATOM 529 O CYS A 10 -6.404 -5.826 -0.757 1.00 0.00 O ATOM 530 CB CYS A 10 -4.434 -3.432 -1.851 1.00 0.00 C ATOM 531 SG CYS A 10 -3.664 -3.756 -0.237 1.00 0.00 S ATOM 0 H CYS A 10 -5.296 -3.456 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.510 -5.492 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.662 -3.116 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.131 -2.600 -1.748 1.00 0.00 H new ATOM 536 N CYS A 11 -7.486 -4.194 -1.863 1.00 0.00 N ATOM 537 CA CYS A 11 -8.744 -4.392 -1.156 1.00 0.00 C ATOM 538 C CYS A 11 -9.357 -5.737 -1.539 1.00 0.00 C ATOM 539 O CYS A 11 -10.116 -6.330 -0.771 1.00 0.00 O ATOM 540 CB CYS A 11 -9.719 -3.255 -1.475 1.00 0.00 C ATOM 541 SG CYS A 11 -9.208 -1.632 -0.834 1.00 0.00 S ATOM 0 H CYS A 11 -7.508 -3.450 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.546 -4.389 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.837 -3.185 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.697 -3.504 -1.063 1.00 0.00 H new ATOM 546 N THR A 12 -9.011 -6.212 -2.730 1.00 0.00 N ATOM 547 CA THR A 12 -9.510 -7.482 -3.231 1.00 0.00 C ATOM 548 C THR A 12 -8.698 -8.657 -2.680 1.00 0.00 C ATOM 549 O THR A 12 -9.262 -9.636 -2.188 1.00 0.00 O ATOM 550 CB THR A 12 -9.469 -7.511 -4.771 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.038 -6.303 -5.294 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.230 -8.711 -5.317 1.00 0.00 C ATOM 0 H THR A 12 -8.381 -5.729 -3.370 1.00 0.00 H new ATOM 0 HA THR A 12 -10.541 -7.582 -2.893 1.00 0.00 H new ATOM 0 HB THR A 12 -8.428 -7.593 -5.082 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.413 -5.561 -5.156 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.184 -8.706 -6.406 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.781 -9.629 -4.939 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.271 -8.658 -4.997 1.00 0.00 H new ATOM 560 N ASP A 13 -7.373 -8.566 -2.765 1.00 0.00 N ATOM 561 CA ASP A 13 -6.509 -9.632 -2.280 1.00 0.00 C ATOM 562 C ASP A 13 -5.562 -9.140 -1.185 1.00 0.00 C ATOM 563 O ASP A 13 -5.715 -9.505 -0.018 1.00 0.00 O ATOM 564 CB ASP A 13 -5.719 -10.271 -3.440 1.00 0.00 C ATOM 565 CG ASP A 13 -5.215 -9.283 -4.484 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.485 -8.338 -4.126 1.00 0.00 O ATOM 567 OD2 ASP A 13 -5.521 -9.467 -5.683 1.00 0.00 O ATOM 0 H ASP A 13 -6.879 -7.768 -3.164 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.151 -10.395 -1.840 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.866 -10.810 -3.028 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.354 -11.007 -3.932 1.00 0.00 H new ATOM 572 N GLY A 14 -4.597 -8.325 -1.562 1.00 0.00 N ATOM 573 CA GLY A 14 -3.631 -7.802 -0.618 1.00 0.00 C ATOM 574 C GLY A 14 -2.413 -7.249 -1.328 1.00 0.00 C ATOM 575 O GLY A 14 -1.935 -7.840 -2.293 1.00 0.00 O ATOM 0 H GLY A 14 -4.461 -8.009 -2.522 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.093 -7.017 -0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.327 -8.591 0.070 1.00 0.00 H new ATOM 579 N CYS A 15 -1.921 -6.109 -0.877 1.00 0.00 N ATOM 580 CA CYS A 15 -0.766 -5.484 -1.508 1.00 0.00 C ATOM 581 C CYS A 15 0.485 -5.594 -0.639 1.00 0.00 C ATOM 582 O CYS A 15 0.412 -5.531 0.590 1.00 0.00 O ATOM 583 CB CYS A 15 -1.076 -4.023 -1.835 1.00 0.00 C ATOM 584 SG CYS A 15 -1.765 -3.065 -0.444 1.00 0.00 S ATOM 0 H CYS A 15 -2.299 -5.597 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.559 -6.019 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.161 -3.538 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.781 -3.992 -2.666 1.00 0.00 H new ATOM 589 N SER A 16 1.629 -5.769 -1.294 1.00 0.00 N ATOM 590 CA SER A 16 2.905 -5.893 -0.604 1.00 0.00 C ATOM 591 C SER A 16 3.484 -4.520 -0.277 1.00 0.00 C ATOM 592 O SER A 16 3.324 -3.571 -1.043 1.00 0.00 O ATOM 593 CB SER A 16 3.891 -6.697 -1.457 1.00 0.00 C ATOM 594 OG SER A 16 5.189 -6.707 -0.888 1.00 0.00 O ATOM 0 H SER A 16 1.696 -5.828 -2.310 1.00 0.00 H new ATOM 0 HA SER A 16 2.736 -6.422 0.334 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.531 -7.721 -1.561 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.936 -6.271 -2.459 1.00 0.00 H new ATOM 0 HG SER A 16 5.816 -6.261 -1.495 1.00 0.00 H new ATOM 600 N MET A 17 4.161 -4.435 0.863 1.00 0.00 N ATOM 601 CA MET A 17 4.783 -3.190 1.322 1.00 0.00 C ATOM 602 C MET A 17 5.753 -2.635 0.276 1.00 0.00 C ATOM 603 O MET A 17 5.850 -1.422 0.085 1.00 0.00 O ATOM 604 CB MET A 17 5.509 -3.438 2.652 1.00 0.00 C ATOM 605 CG MET A 17 6.296 -2.242 3.163 1.00 0.00 C ATOM 606 SD MET A 17 7.167 -2.594 4.704 1.00 0.00 S ATOM 607 CE MET A 17 8.286 -3.890 4.174 1.00 0.00 C ATOM 0 H MET A 17 4.296 -5.223 1.496 1.00 0.00 H new ATOM 0 HA MET A 17 4.001 -2.446 1.472 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.776 -3.725 3.406 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.189 -4.281 2.531 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.016 -1.934 2.405 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.617 -1.403 3.317 1.00 0.00 H new ATOM 0 HE1 MET A 17 9.122 -3.956 4.870 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.756 -4.842 4.152 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.662 -3.661 3.177 1.00 0.00 H new ATOM 617 N THR A 18 6.451 -3.533 -0.412 1.00 0.00 N ATOM 618 CA THR A 18 7.400 -3.148 -1.451 1.00 0.00 C ATOM 619 C THR A 18 6.704 -2.407 -2.590 1.00 0.00 C ATOM 620 O THR A 18 7.232 -1.441 -3.142 1.00 0.00 O ATOM 621 CB THR A 18 8.107 -4.389 -2.025 1.00 0.00 C ATOM 622 OG1 THR A 18 7.143 -5.426 -2.275 1.00 0.00 O ATOM 623 CG2 THR A 18 9.174 -4.899 -1.067 1.00 0.00 C ATOM 0 H THR A 18 6.376 -4.540 -0.267 1.00 0.00 H new ATOM 0 HA THR A 18 8.133 -2.486 -0.990 1.00 0.00 H new ATOM 0 HB THR A 18 8.591 -4.107 -2.960 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.570 -5.166 -3.026 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.659 -5.776 -1.496 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.917 -4.119 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.712 -5.168 -0.117 1.00 0.00 H new ATOM 631 N ASP A 19 5.523 -2.887 -2.937 1.00 0.00 N ATOM 632 CA ASP A 19 4.726 -2.318 -4.016 1.00 0.00 C ATOM 633 C ASP A 19 4.301 -0.898 -3.665 1.00 0.00 C ATOM 634 O ASP A 19 4.293 -0.003 -4.513 1.00 0.00 O ATOM 635 CB ASP A 19 3.472 -3.172 -4.260 1.00 0.00 C ATOM 636 CG ASP A 19 3.745 -4.668 -4.347 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.919 -5.089 -4.248 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.767 -5.433 -4.499 1.00 0.00 O ATOM 0 H ASP A 19 5.085 -3.686 -2.478 1.00 0.00 H new ATOM 0 HA ASP A 19 5.336 -2.302 -4.919 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.759 -2.990 -3.456 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.998 -2.846 -5.186 1.00 0.00 H new ATOM 643 N LEU A 20 3.940 -0.715 -2.404 1.00 0.00 N ATOM 644 CA LEU A 20 3.491 0.576 -1.884 1.00 0.00 C ATOM 645 C LEU A 20 4.544 1.665 -2.075 1.00 0.00 C ATOM 646 O LEU A 20 4.207 2.831 -2.291 1.00 0.00 O ATOM 647 CB LEU A 20 3.144 0.447 -0.396 1.00 0.00 C ATOM 648 CG LEU A 20 1.723 -0.030 -0.071 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.371 -1.300 -0.826 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.577 -0.258 1.423 1.00 0.00 C ATOM 0 H LEU A 20 3.949 -1.459 -1.706 1.00 0.00 H new ATOM 0 HA LEU A 20 2.605 0.868 -2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.851 -0.245 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.296 1.417 0.077 1.00 0.00 H new ATOM 0 HG LEU A 20 1.031 0.750 -0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.357 -1.607 -0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.434 -1.115 -1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.069 -2.091 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.564 -0.596 1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.291 -1.015 1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.771 0.674 1.954 1.00 0.00 H new ATOM 662 N SER A 21 5.812 1.279 -1.987 1.00 0.00 N ATOM 663 CA SER A 21 6.927 2.211 -2.135 1.00 0.00 C ATOM 664 C SER A 21 6.836 3.021 -3.433 1.00 0.00 C ATOM 665 O SER A 21 7.247 4.180 -3.476 1.00 0.00 O ATOM 666 CB SER A 21 8.248 1.445 -2.092 1.00 0.00 C ATOM 667 OG SER A 21 8.300 0.586 -0.965 1.00 0.00 O ATOM 0 H SER A 21 6.097 0.315 -1.812 1.00 0.00 H new ATOM 0 HA SER A 21 6.878 2.917 -1.306 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.364 0.861 -3.005 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.080 2.149 -2.056 1.00 0.00 H new ATOM 0 HG SER A 21 7.984 -0.306 -1.219 1.00 0.00 H new ATOM 673 N ALA A 22 6.306 2.402 -4.485 1.00 0.00 N ATOM 674 CA ALA A 22 6.174 3.058 -5.784 1.00 0.00 C ATOM 675 C ALA A 22 5.263 4.287 -5.725 1.00 0.00 C ATOM 676 O ALA A 22 5.563 5.315 -6.328 1.00 0.00 O ATOM 677 CB ALA A 22 5.656 2.070 -6.818 1.00 0.00 C ATOM 0 H ALA A 22 5.960 1.443 -4.463 1.00 0.00 H new ATOM 0 HA ALA A 22 7.166 3.405 -6.075 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.561 2.569 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.354 1.237 -6.907 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.681 1.695 -6.506 1.00 0.00 H new ATOM 683 N LEU A 23 4.150 4.172 -5.006 1.00 0.00 N ATOM 684 CA LEU A 23 3.199 5.279 -4.890 1.00 0.00 C ATOM 685 C LEU A 23 3.772 6.424 -4.061 1.00 0.00 C ATOM 686 O LEU A 23 3.518 7.595 -4.340 1.00 0.00 O ATOM 687 CB LEU A 23 1.889 4.800 -4.261 1.00 0.00 C ATOM 688 CG LEU A 23 1.101 3.771 -5.075 1.00 0.00 C ATOM 689 CD1 LEU A 23 -0.118 3.321 -4.297 1.00 0.00 C ATOM 690 CD2 LEU A 23 0.678 4.344 -6.422 1.00 0.00 C ATOM 0 H LEU A 23 3.883 3.329 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 23 3.004 5.646 -5.898 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.112 4.370 -3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.251 5.667 -4.090 1.00 0.00 H new ATOM 0 HG LEU A 23 1.749 2.914 -5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.674 2.589 -4.883 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.197 2.869 -3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.756 4.180 -4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.120 3.591 -6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.048 5.219 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.563 4.632 -6.989 1.00 0.00 H new ATOM 702 N CYS A 24 4.537 6.077 -3.036 1.00 0.00 N ATOM 703 CA CYS A 24 5.141 7.071 -2.158 1.00 0.00 C ATOM 704 C CYS A 24 6.179 7.908 -2.904 1.00 0.00 C ATOM 705 O CYS A 24 6.338 9.109 -2.644 1.00 0.00 O ATOM 706 CB CYS A 24 5.779 6.383 -0.950 1.00 0.00 C ATOM 707 SG CYS A 24 6.591 7.516 0.221 1.00 0.00 S ATOM 0 H CYS A 24 4.755 5.111 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 24 4.356 7.743 -1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.010 5.822 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.513 5.660 -1.305 1.00 0.00 H new