USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 33 GLN : amide:sc= 0 X(o=-0.4,f=-0.4) USER MOD Set 1.2: A 35 CYS SG : rot 180:sc= -0.403 USER MOD Set 2.1: A 8 SER OG : rot -140:sc= 0 USER MOD Set 2.2: A 29 SER OG : rot 93:sc= 1.3 USER MOD Single : A 7 THR OG1 : rot 153:sc= 1.21 USER MOD Single : A 12 MET CE :methyl 133:sc= -1.55 (180deg=-3.11!) USER MOD Single : A 13 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.054) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.39 K(o=-1.4,f=-3.7!) USER MOD Single : A 28 SER OG : rot 81:sc= 1.26 USER MOD Single : A 31 LYS NZ :NH3+ -153:sc= -0.183 (180deg=-0.796) USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0.341 K(o=0.34,f=-4.4!) USER MOD Single : A 48 THR OG1 : rot 63:sc= 0.556 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.663 1.946 -6.881 1.00 0.00 N ATOM 83 CA THR A 7 2.709 1.367 -5.573 1.00 0.00 C ATOM 84 C THR A 7 1.385 1.643 -4.866 1.00 0.00 C ATOM 85 O THR A 7 0.712 2.625 -5.172 1.00 0.00 O ATOM 86 CB THR A 7 3.851 1.983 -4.760 1.00 0.00 C ATOM 87 OG1 THR A 7 3.866 3.400 -4.970 1.00 0.00 O ATOM 88 CG2 THR A 7 5.193 1.397 -5.162 1.00 0.00 C ATOM 0 HA THR A 7 2.876 0.293 -5.660 1.00 0.00 H new ATOM 0 HB THR A 7 3.685 1.758 -3.706 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.259 3.842 -4.189 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.983 1.855 -4.567 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.186 0.321 -4.990 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.374 1.594 -6.219 1.00 0.00 H new ATOM 96 N SER A 8 1.024 0.800 -3.921 1.00 0.00 N ATOM 97 CA SER A 8 -0.241 0.955 -3.208 1.00 0.00 C ATOM 98 C SER A 8 -0.188 2.120 -2.210 1.00 0.00 C ATOM 99 O SER A 8 -1.217 2.621 -1.764 1.00 0.00 O ATOM 100 CB SER A 8 -0.574 -0.341 -2.478 1.00 0.00 C ATOM 101 OG SER A 8 -0.447 -1.451 -3.349 1.00 0.00 O ATOM 0 H SER A 8 1.583 -0.000 -3.624 1.00 0.00 H new ATOM 0 HA SER A 8 -1.018 1.180 -3.938 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.091 -0.465 -1.623 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.590 -0.293 -2.087 1.00 0.00 H new ATOM 0 HG SER A 8 -1.175 -2.084 -3.180 1.00 0.00 H new ATOM 107 N CYS A 9 1.014 2.549 -1.875 1.00 0.00 N ATOM 108 CA CYS A 9 1.202 3.581 -0.872 1.00 0.00 C ATOM 109 C CYS A 9 1.419 4.959 -1.454 1.00 0.00 C ATOM 110 O CYS A 9 1.805 5.876 -0.736 1.00 0.00 O ATOM 111 CB CYS A 9 2.342 3.226 0.053 1.00 0.00 C ATOM 112 SG CYS A 9 1.929 1.943 1.259 1.00 0.00 S ATOM 0 H CYS A 9 1.879 2.197 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 9 0.269 3.623 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.191 2.892 -0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.659 4.123 0.585 1.00 0.00 H new ATOM 117 N ALA A 10 1.168 5.118 -2.737 1.00 0.00 N ATOM 118 CA ALA A 10 1.289 6.428 -3.370 1.00 0.00 C ATOM 119 C ALA A 10 0.356 7.442 -2.682 1.00 0.00 C ATOM 120 O ALA A 10 0.638 8.640 -2.623 1.00 0.00 O ATOM 121 CB ALA A 10 0.976 6.321 -4.853 1.00 0.00 C ATOM 0 H ALA A 10 0.881 4.366 -3.364 1.00 0.00 H new ATOM 0 HA ALA A 10 2.314 6.782 -3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.069 7.303 -5.316 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.676 5.630 -5.324 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.041 5.953 -4.984 1.00 0.00 H new ATOM 127 N ARG A 11 -0.737 6.931 -2.125 1.00 0.00 N ATOM 128 CA ARG A 11 -1.727 7.755 -1.430 1.00 0.00 C ATOM 129 C ARG A 11 -1.133 8.448 -0.205 1.00 0.00 C ATOM 130 O ARG A 11 -1.752 9.348 0.350 1.00 0.00 O ATOM 131 CB ARG A 11 -2.946 6.929 -0.979 1.00 0.00 C ATOM 132 CG ARG A 11 -2.922 5.460 -1.372 1.00 0.00 C ATOM 133 CD ARG A 11 -3.254 5.269 -2.837 1.00 0.00 C ATOM 134 NE ARG A 11 -4.605 5.762 -3.141 1.00 0.00 N ATOM 135 CZ ARG A 11 -5.092 5.977 -4.367 1.00 0.00 C ATOM 136 NH1 ARG A 11 -4.349 5.759 -5.440 1.00 0.00 N ATOM 137 NH2 ARG A 11 -6.332 6.418 -4.510 1.00 0.00 N ATOM 0 H ARG A 11 -0.964 5.937 -2.141 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.046 8.507 -2.152 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.027 6.996 0.106 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.845 7.384 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.936 5.043 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.636 4.908 -0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.524 5.797 -3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.182 4.212 -3.095 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.221 5.956 -2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.392 5.423 -5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.734 5.927 -6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.910 6.592 -3.687 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.710 6.584 -5.443 1.00 0.00 H new ATOM 151 N MET A 12 0.059 8.021 0.237 1.00 0.00 N ATOM 152 CA MET A 12 0.700 8.629 1.408 1.00 0.00 C ATOM 153 C MET A 12 0.887 10.140 1.236 1.00 0.00 C ATOM 154 O MET A 12 1.097 10.854 2.211 1.00 0.00 O ATOM 155 CB MET A 12 2.059 7.986 1.717 1.00 0.00 C ATOM 156 CG MET A 12 3.155 8.351 0.720 1.00 0.00 C ATOM 157 SD MET A 12 4.824 8.054 1.354 1.00 0.00 S ATOM 158 CE MET A 12 4.802 6.286 1.590 1.00 0.00 C ATOM 0 H MET A 12 0.592 7.266 -0.194 1.00 0.00 H new ATOM 0 HA MET A 12 0.026 8.449 2.246 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.374 8.288 2.716 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.942 6.902 1.734 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.013 7.774 -0.194 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.057 9.403 0.451 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.708 5.851 1.168 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.755 6.062 2.656 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.930 5.863 1.091 1.00 0.00 H new ATOM 168 N ASN A 13 0.802 10.627 0.000 1.00 0.00 N ATOM 169 CA ASN A 13 0.960 12.054 -0.260 1.00 0.00 C ATOM 170 C ASN A 13 -0.373 12.674 -0.664 1.00 0.00 C ATOM 171 O ASN A 13 -0.417 13.665 -1.392 1.00 0.00 O ATOM 172 CB ASN A 13 2.041 12.335 -1.326 1.00 0.00 C ATOM 173 CG ASN A 13 1.892 11.495 -2.576 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.071 11.787 -3.446 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.714 10.470 -2.693 1.00 0.00 N ATOM 0 H ASN A 13 0.626 10.060 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 13 1.297 12.518 0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.004 13.389 -1.600 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.024 12.153 -0.891 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.684 9.885 -3.528 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.380 10.262 -1.948 1.00 0.00 H new ATOM 182 N ASP A 14 -1.461 12.099 -0.162 1.00 0.00 N ATOM 183 CA ASP A 14 -2.806 12.577 -0.484 1.00 0.00 C ATOM 184 C ASP A 14 -3.492 13.130 0.779 1.00 0.00 C ATOM 185 O ASP A 14 -4.695 13.371 0.804 1.00 0.00 O ATOM 186 CB ASP A 14 -3.648 11.443 -1.116 1.00 0.00 C ATOM 187 CG ASP A 14 -5.043 11.888 -1.514 1.00 0.00 C ATOM 188 OD1 ASP A 14 -5.167 12.825 -2.326 1.00 0.00 O ATOM 189 OD2 ASP A 14 -6.026 11.289 -1.019 1.00 0.00 O ATOM 0 H ASP A 14 -1.440 11.299 0.471 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.725 13.384 -1.212 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.130 11.061 -1.996 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.725 10.618 -0.408 1.00 0.00 H new ATOM 194 N GLY A 15 -2.708 13.353 1.817 1.00 0.00 N ATOM 195 CA GLY A 15 -3.257 13.885 3.049 1.00 0.00 C ATOM 196 C GLY A 15 -3.529 12.814 4.083 1.00 0.00 C ATOM 197 O GLY A 15 -3.207 11.646 3.871 1.00 0.00 O ATOM 0 H GLY A 15 -1.703 13.177 1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.563 14.616 3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.184 14.414 2.829 1.00 0.00 H new ATOM 201 N ALA A 16 -4.109 13.223 5.214 1.00 0.00 N ATOM 202 CA ALA A 16 -4.447 12.307 6.308 1.00 0.00 C ATOM 203 C ALA A 16 -5.330 11.151 5.842 1.00 0.00 C ATOM 204 O ALA A 16 -5.193 10.019 6.321 1.00 0.00 O ATOM 205 CB ALA A 16 -5.129 13.068 7.438 1.00 0.00 C ATOM 0 H ALA A 16 -4.357 14.195 5.398 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.514 11.876 6.671 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.375 12.378 8.245 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.458 13.840 7.814 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.043 13.531 7.065 1.00 0.00 H new ATOM 211 N LEU A 17 -6.218 11.428 4.898 1.00 0.00 N ATOM 212 CA LEU A 17 -7.099 10.400 4.374 1.00 0.00 C ATOM 213 C LEU A 17 -6.286 9.479 3.481 1.00 0.00 C ATOM 214 O LEU A 17 -6.425 8.259 3.526 1.00 0.00 O ATOM 215 CB LEU A 17 -8.252 11.030 3.578 1.00 0.00 C ATOM 216 CG LEU A 17 -9.616 10.318 3.660 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.528 8.882 3.170 1.00 0.00 C ATOM 218 CD2 LEU A 17 -10.157 10.366 5.081 1.00 0.00 C ATOM 0 H LEU A 17 -6.346 12.351 4.483 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.532 9.834 5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.382 12.056 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.956 11.079 2.530 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.306 10.848 3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.509 8.412 3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.197 8.872 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.815 8.331 3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.121 9.859 5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.458 9.870 5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.281 11.404 5.388 1.00 0.00 H new ATOM 230 N GLY A 18 -5.416 10.087 2.685 1.00 0.00 N ATOM 231 CA GLY A 18 -4.550 9.342 1.804 1.00 0.00 C ATOM 232 C GLY A 18 -3.647 8.402 2.560 1.00 0.00 C ATOM 233 O GLY A 18 -3.468 7.257 2.162 1.00 0.00 O ATOM 0 H GLY A 18 -5.297 11.099 2.637 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.155 8.774 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.944 10.035 1.220 1.00 0.00 H new ATOM 237 N ALA A 19 -3.072 8.894 3.651 1.00 0.00 N ATOM 238 CA ALA A 19 -2.204 8.094 4.495 1.00 0.00 C ATOM 239 C ALA A 19 -2.934 6.848 4.978 1.00 0.00 C ATOM 240 O ALA A 19 -2.364 5.756 5.032 1.00 0.00 O ATOM 241 CB ALA A 19 -1.713 8.919 5.673 1.00 0.00 C ATOM 0 H ALA A 19 -3.196 9.854 3.971 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.340 7.778 3.910 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.063 8.308 6.299 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.157 9.782 5.306 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.566 9.259 6.260 1.00 0.00 H new ATOM 247 N LYS A 20 -4.212 7.022 5.302 1.00 0.00 N ATOM 248 CA LYS A 20 -5.048 5.923 5.758 1.00 0.00 C ATOM 249 C LYS A 20 -5.274 4.928 4.634 1.00 0.00 C ATOM 250 O LYS A 20 -5.205 3.718 4.842 1.00 0.00 O ATOM 251 CB LYS A 20 -6.395 6.454 6.251 1.00 0.00 C ATOM 252 CG LYS A 20 -6.840 5.869 7.580 1.00 0.00 C ATOM 253 CD LYS A 20 -5.887 6.261 8.701 1.00 0.00 C ATOM 254 CE LYS A 20 -5.843 7.767 8.895 1.00 0.00 C ATOM 255 NZ LYS A 20 -4.930 8.156 9.996 1.00 0.00 N ATOM 0 H LYS A 20 -4.691 7.921 5.256 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.537 5.421 6.580 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.334 7.538 6.345 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.155 6.241 5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.846 6.218 7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.889 4.783 7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.200 5.783 9.629 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.886 5.893 8.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.519 8.243 7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.847 8.135 9.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.928 9.191 10.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.253 7.723 10.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.967 7.827 9.781 1.00 0.00 H new ATOM 269 N VAL A 21 -5.542 5.443 3.443 1.00 0.00 N ATOM 270 CA VAL A 21 -5.742 4.596 2.280 1.00 0.00 C ATOM 271 C VAL A 21 -4.464 3.828 1.968 1.00 0.00 C ATOM 272 O VAL A 21 -4.493 2.619 1.735 1.00 0.00 O ATOM 273 CB VAL A 21 -6.159 5.418 1.034 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.403 4.503 -0.159 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.398 6.245 1.334 1.00 0.00 C ATOM 0 H VAL A 21 -5.626 6.443 3.258 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.548 3.902 2.517 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.343 6.096 0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.695 5.101 -1.022 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.490 3.954 -0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.199 3.798 0.080 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.677 6.816 0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.218 5.584 1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.188 6.929 2.156 1.00 0.00 H new ATOM 285 N ALA A 22 -3.347 4.543 1.988 1.00 0.00 N ATOM 286 CA ALA A 22 -2.049 3.962 1.717 1.00 0.00 C ATOM 287 C ALA A 22 -1.745 2.821 2.673 1.00 0.00 C ATOM 288 O ALA A 22 -1.426 1.714 2.241 1.00 0.00 O ATOM 289 CB ALA A 22 -0.972 5.032 1.808 1.00 0.00 C ATOM 0 H ALA A 22 -3.321 5.542 2.193 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.062 3.554 0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.002 4.587 1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.174 5.815 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.970 5.462 2.809 1.00 0.00 H new ATOM 295 N GLN A 23 -1.856 3.086 3.970 1.00 0.00 N ATOM 296 CA GLN A 23 -1.557 2.075 4.969 1.00 0.00 C ATOM 297 C GLN A 23 -2.500 0.881 4.829 1.00 0.00 C ATOM 298 O GLN A 23 -2.068 -0.260 4.886 1.00 0.00 O ATOM 299 CB GLN A 23 -1.603 2.656 6.395 1.00 0.00 C ATOM 300 CG GLN A 23 -2.995 2.863 6.952 1.00 0.00 C ATOM 301 CD GLN A 23 -2.985 3.543 8.304 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.014 4.768 8.395 1.00 0.00 O ATOM 303 NE2 GLN A 23 -2.941 2.758 9.360 1.00 0.00 N ATOM 0 H GLN A 23 -2.149 3.986 4.349 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.539 1.727 4.794 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.056 1.989 7.062 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.079 3.612 6.400 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.577 3.462 6.252 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.495 1.898 7.038 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.918 1.745 9.242 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.930 3.163 10.296 1.00 0.00 H new ATOM 312 N ALA A 24 -3.780 1.158 4.597 1.00 0.00 N ATOM 313 CA ALA A 24 -4.784 0.108 4.458 1.00 0.00 C ATOM 314 C ALA A 24 -4.487 -0.767 3.253 1.00 0.00 C ATOM 315 O ALA A 24 -4.503 -2.004 3.346 1.00 0.00 O ATOM 316 CB ALA A 24 -6.174 0.715 4.339 1.00 0.00 C ATOM 0 H ALA A 24 -4.147 2.105 4.501 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.749 -0.516 5.351 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.911 -0.081 4.236 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.394 1.299 5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.215 1.362 3.463 1.00 0.00 H new ATOM 322 N ALA A 25 -4.216 -0.127 2.126 1.00 0.00 N ATOM 323 CA ALA A 25 -3.884 -0.833 0.901 1.00 0.00 C ATOM 324 C ALA A 25 -2.599 -1.624 1.080 1.00 0.00 C ATOM 325 O ALA A 25 -2.461 -2.734 0.562 1.00 0.00 O ATOM 326 CB ALA A 25 -3.754 0.142 -0.258 1.00 0.00 C ATOM 0 H ALA A 25 -4.220 0.889 2.036 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.691 -1.530 0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.505 -0.405 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.698 0.668 -0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.966 0.863 -0.041 1.00 0.00 H new ATOM 332 N CYS A 26 -1.672 -1.053 1.837 1.00 0.00 N ATOM 333 CA CYS A 26 -0.385 -1.676 2.097 1.00 0.00 C ATOM 334 C CYS A 26 -0.548 -2.925 2.953 1.00 0.00 C ATOM 335 O CYS A 26 -0.122 -4.013 2.572 1.00 0.00 O ATOM 336 CB CYS A 26 0.542 -0.685 2.802 1.00 0.00 C ATOM 337 SG CYS A 26 2.196 -1.341 3.143 1.00 0.00 S ATOM 0 H CYS A 26 -1.793 -0.146 2.287 1.00 0.00 H new ATOM 0 HA CYS A 26 0.052 -1.966 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.637 0.210 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.083 -0.378 3.742 1.00 0.00 H new ATOM 342 N ILE A 27 -1.210 -2.760 4.091 1.00 0.00 N ATOM 343 CA ILE A 27 -1.425 -3.848 5.028 1.00 0.00 C ATOM 344 C ILE A 27 -2.108 -5.018 4.343 1.00 0.00 C ATOM 345 O ILE A 27 -1.683 -6.164 4.486 1.00 0.00 O ATOM 346 CB ILE A 27 -2.278 -3.372 6.225 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.559 -2.252 6.983 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.583 -4.526 7.153 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.405 -1.582 8.041 1.00 0.00 C ATOM 0 H ILE A 27 -1.611 -1.870 4.387 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.452 -4.175 5.395 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.220 -2.981 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.665 -2.662 7.453 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.227 -1.499 6.268 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.184 -4.171 7.990 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.134 -5.294 6.610 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.650 -4.947 7.529 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.823 -0.801 8.531 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.286 -1.140 7.576 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.716 -2.321 8.780 1.00 0.00 H new ATOM 361 N SER A 28 -3.141 -4.725 3.576 1.00 0.00 N ATOM 362 CA SER A 28 -3.865 -5.753 2.856 1.00 0.00 C ATOM 363 C SER A 28 -2.949 -6.481 1.859 1.00 0.00 C ATOM 364 O SER A 28 -2.949 -7.711 1.794 1.00 0.00 O ATOM 365 CB SER A 28 -5.067 -5.153 2.153 1.00 0.00 C ATOM 366 OG SER A 28 -5.842 -4.370 3.056 1.00 0.00 O ATOM 0 H SER A 28 -3.498 -3.780 3.436 1.00 0.00 H new ATOM 0 HA SER A 28 -4.219 -6.491 3.575 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.735 -4.533 1.320 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.683 -5.948 1.733 1.00 0.00 H new ATOM 0 HG SER A 28 -5.429 -3.487 3.161 1.00 0.00 H new ATOM 372 N SER A 29 -2.160 -5.715 1.105 1.00 0.00 N ATOM 373 CA SER A 29 -1.221 -6.292 0.140 1.00 0.00 C ATOM 374 C SER A 29 -0.203 -7.185 0.847 1.00 0.00 C ATOM 375 O SER A 29 0.219 -8.218 0.315 1.00 0.00 O ATOM 376 CB SER A 29 -0.510 -5.183 -0.639 1.00 0.00 C ATOM 377 OG SER A 29 -1.451 -4.333 -1.282 1.00 0.00 O ATOM 0 H SER A 29 -2.152 -4.696 1.143 1.00 0.00 H new ATOM 0 HA SER A 29 -1.784 -6.905 -0.564 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.111 -4.598 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.155 -5.623 -1.382 1.00 0.00 H new ATOM 0 HG SER A 29 -1.656 -3.572 -0.699 1.00 0.00 H new ATOM 383 N CYS A 30 0.183 -6.785 2.046 1.00 0.00 N ATOM 384 CA CYS A 30 1.101 -7.546 2.848 1.00 0.00 C ATOM 385 C CYS A 30 0.487 -8.862 3.260 1.00 0.00 C ATOM 386 O CYS A 30 1.098 -9.906 3.134 1.00 0.00 O ATOM 387 CB CYS A 30 1.514 -6.734 4.058 1.00 0.00 C ATOM 388 SG CYS A 30 2.528 -5.308 3.623 1.00 0.00 S ATOM 0 H CYS A 30 -0.137 -5.921 2.484 1.00 0.00 H new ATOM 0 HA CYS A 30 1.990 -7.769 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.622 -6.394 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.067 -7.372 4.747 1.00 0.00 H new ATOM 393 N LYS A 31 -0.729 -8.804 3.744 1.00 0.00 N ATOM 394 CA LYS A 31 -1.453 -9.995 4.147 1.00 0.00 C ATOM 395 C LYS A 31 -1.577 -10.985 2.986 1.00 0.00 C ATOM 396 O LYS A 31 -1.508 -12.198 3.190 1.00 0.00 O ATOM 397 CB LYS A 31 -2.821 -9.602 4.663 1.00 0.00 C ATOM 398 CG LYS A 31 -2.766 -8.666 5.859 1.00 0.00 C ATOM 399 CD LYS A 31 -4.037 -7.866 5.964 1.00 0.00 C ATOM 400 CE LYS A 31 -4.309 -7.411 7.375 1.00 0.00 C ATOM 401 NZ LYS A 31 -4.462 -8.550 8.317 1.00 0.00 N ATOM 0 H LYS A 31 -1.248 -7.935 3.871 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.897 -10.491 4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.380 -9.122 3.860 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.370 -10.502 4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.616 -9.242 6.772 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.914 -7.994 5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.972 -6.996 5.310 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.874 -8.469 5.611 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.493 -6.772 7.712 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.215 -6.806 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.069 -8.264 9.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.897 -9.354 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.528 -8.830 8.678 1.00 0.00 H new ATOM 415 N PHE A 32 -1.754 -10.460 1.768 1.00 0.00 N ATOM 416 CA PHE A 32 -1.816 -11.286 0.570 1.00 0.00 C ATOM 417 C PHE A 32 -0.527 -12.095 0.372 1.00 0.00 C ATOM 418 O PHE A 32 -0.561 -13.217 -0.125 1.00 0.00 O ATOM 419 CB PHE A 32 -2.081 -10.419 -0.665 1.00 0.00 C ATOM 420 CG PHE A 32 -3.478 -9.846 -0.744 1.00 0.00 C ATOM 421 CD1 PHE A 32 -4.570 -10.551 -0.255 1.00 0.00 C ATOM 422 CD2 PHE A 32 -3.693 -8.597 -1.304 1.00 0.00 C ATOM 423 CE1 PHE A 32 -5.844 -10.020 -0.327 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.965 -8.062 -1.378 1.00 0.00 C ATOM 425 CZ PHE A 32 -6.042 -8.773 -0.888 1.00 0.00 C ATOM 0 H PHE A 32 -1.857 -9.461 1.592 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.639 -11.989 0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.364 -9.598 -0.677 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.896 -11.016 -1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.422 -11.525 0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.855 -8.034 -1.688 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.685 -10.580 0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.116 -7.088 -1.819 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.037 -8.356 -0.943 1.00 0.00 H new ATOM 435 N GLN A 33 0.603 -11.522 0.771 1.00 0.00 N ATOM 436 CA GLN A 33 1.891 -12.209 0.657 1.00 0.00 C ATOM 437 C GLN A 33 2.262 -12.866 1.987 1.00 0.00 C ATOM 438 O GLN A 33 3.423 -13.213 2.227 1.00 0.00 O ATOM 439 CB GLN A 33 2.991 -11.240 0.181 1.00 0.00 C ATOM 440 CG GLN A 33 3.145 -10.002 1.039 1.00 0.00 C ATOM 441 CD GLN A 33 4.113 -8.995 0.456 1.00 0.00 C ATOM 442 OE1 GLN A 33 5.313 -9.033 0.730 1.00 0.00 O ATOM 443 NE2 GLN A 33 3.598 -8.084 -0.345 1.00 0.00 N ATOM 0 H GLN A 33 0.657 -10.587 1.175 1.00 0.00 H new ATOM 0 HA GLN A 33 1.801 -12.994 -0.094 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.942 -11.772 0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.771 -10.934 -0.842 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.170 -9.530 1.165 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.488 -10.295 2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.598 -8.088 -0.546 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.199 -7.375 -0.764 1.00 0.00 H new ATOM 452 N ASN A 34 1.245 -13.012 2.847 1.00 0.00 N ATOM 453 CA ASN A 34 1.361 -13.683 4.151 1.00 0.00 C ATOM 454 C ASN A 34 2.160 -12.836 5.127 1.00 0.00 C ATOM 455 O ASN A 34 2.930 -13.357 5.937 1.00 0.00 O ATOM 456 CB ASN A 34 2.016 -15.073 4.014 1.00 0.00 C ATOM 457 CG ASN A 34 1.561 -16.052 5.087 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.148 -15.662 6.178 1.00 0.00 O ATOM 459 ND2 ASN A 34 1.650 -17.332 4.785 1.00 0.00 N ATOM 0 H ASN A 34 0.306 -12.663 2.655 1.00 0.00 H new ATOM 0 HA ASN A 34 0.350 -13.814 4.537 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.782 -15.484 3.032 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.099 -14.965 4.064 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.371 -18.037 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.998 -17.617 3.869 1.00 0.00 H new ATOM 466 N CYS A 35 1.977 -11.531 5.073 1.00 0.00 N ATOM 467 CA CYS A 35 2.660 -10.653 5.979 1.00 0.00 C ATOM 468 C CYS A 35 1.675 -9.977 6.918 1.00 0.00 C ATOM 469 O CYS A 35 0.660 -9.432 6.492 1.00 0.00 O ATOM 470 CB CYS A 35 3.528 -9.646 5.230 1.00 0.00 C ATOM 471 SG CYS A 35 4.961 -10.412 4.373 1.00 0.00 S ATOM 0 H CYS A 35 1.360 -11.064 4.409 1.00 0.00 H new ATOM 0 HA CYS A 35 3.334 -11.251 6.591 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.914 -9.122 4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.893 -8.898 5.934 1.00 0.00 H new ATOM 0 HG CYS A 35 5.644 -9.491 3.761 1.00 0.00 H new ATOM 476 N GLY A 36 1.997 -10.030 8.196 1.00 0.00 N ATOM 477 CA GLY A 36 1.117 -9.556 9.253 1.00 0.00 C ATOM 478 C GLY A 36 0.713 -8.110 9.134 1.00 0.00 C ATOM 479 O GLY A 36 -0.468 -7.781 9.272 1.00 0.00 O ATOM 0 H GLY A 36 2.883 -10.406 8.535 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.217 -10.171 9.261 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.612 -9.703 10.213 1.00 0.00 H new ATOM 483 N THR A 37 1.661 -7.240 8.879 1.00 0.00 N ATOM 484 CA THR A 37 1.336 -5.842 8.803 1.00 0.00 C ATOM 485 C THR A 37 2.260 -5.115 7.858 1.00 0.00 C ATOM 486 O THR A 37 3.434 -5.451 7.733 1.00 0.00 O ATOM 487 CB THR A 37 1.384 -5.177 10.208 1.00 0.00 C ATOM 488 OG1 THR A 37 0.814 -3.861 10.158 1.00 0.00 O ATOM 489 CG2 THR A 37 2.819 -5.094 10.732 1.00 0.00 C ATOM 0 H THR A 37 2.642 -7.471 8.724 1.00 0.00 H new ATOM 0 HA THR A 37 0.319 -5.768 8.417 1.00 0.00 H new ATOM 0 HB THR A 37 0.802 -5.798 10.889 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.849 -3.455 11.049 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.821 -4.625 11.716 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.237 -6.098 10.808 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.423 -4.500 10.046 1.00 0.00 H new ATOM 497 N GLY A 38 1.713 -4.161 7.161 1.00 0.00 N ATOM 498 CA GLY A 38 2.502 -3.371 6.262 1.00 0.00 C ATOM 499 C GLY A 38 2.500 -1.915 6.635 1.00 0.00 C ATOM 500 O GLY A 38 1.619 -1.450 7.370 1.00 0.00 O ATOM 0 H GLY A 38 0.725 -3.912 7.198 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.527 -3.742 6.259 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.118 -3.485 5.248 1.00 0.00 H new ATOM 504 N HIS A 39 3.475 -1.191 6.140 1.00 0.00 N ATOM 505 CA HIS A 39 3.565 0.227 6.380 1.00 0.00 C ATOM 506 C HIS A 39 4.162 0.894 5.171 1.00 0.00 C ATOM 507 O HIS A 39 5.010 0.321 4.487 1.00 0.00 O ATOM 508 CB HIS A 39 4.372 0.558 7.664 1.00 0.00 C ATOM 509 CG HIS A 39 5.878 0.478 7.542 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.603 -0.628 7.906 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.788 1.403 7.142 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.887 -0.391 7.742 1.00 0.00 C ATOM 513 NE2 HIS A 39 8.030 0.834 7.278 1.00 0.00 N ATOM 0 H HIS A 39 4.226 -1.568 5.561 1.00 0.00 H new ATOM 0 HA HIS A 39 2.559 0.612 6.548 1.00 0.00 H new ATOM 0 HB2 HIS A 39 4.107 1.565 7.986 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.055 -0.123 8.454 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.575 2.399 6.784 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.688 -1.084 7.952 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.917 1.285 7.056 1.00 0.00 H new ATOM 522 N CYS A 40 3.729 2.082 4.904 1.00 0.00 N ATOM 523 CA CYS A 40 4.189 2.790 3.747 1.00 0.00 C ATOM 524 C CYS A 40 5.501 3.473 4.023 1.00 0.00 C ATOM 525 O CYS A 40 5.634 4.227 4.983 1.00 0.00 O ATOM 526 CB CYS A 40 3.147 3.781 3.304 1.00 0.00 C ATOM 527 SG CYS A 40 1.550 3.007 2.941 1.00 0.00 S ATOM 0 H CYS A 40 3.052 2.589 5.474 1.00 0.00 H new ATOM 0 HA CYS A 40 4.353 2.075 2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.013 4.532 4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.503 4.303 2.416 1.00 0.00 H new ATOM 532 N GLU A 41 6.469 3.195 3.193 1.00 0.00 N ATOM 533 CA GLU A 41 7.780 3.742 3.362 1.00 0.00 C ATOM 534 C GLU A 41 8.317 4.233 2.021 1.00 0.00 C ATOM 535 O GLU A 41 8.099 3.599 0.992 1.00 0.00 O ATOM 536 CB GLU A 41 8.675 2.655 3.931 1.00 0.00 C ATOM 537 CG GLU A 41 10.014 3.124 4.423 1.00 0.00 C ATOM 538 CD GLU A 41 10.794 1.998 5.047 1.00 0.00 C ATOM 539 OE1 GLU A 41 10.401 1.539 6.141 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.791 1.559 4.445 1.00 0.00 O ATOM 0 H GLU A 41 6.368 2.584 2.383 1.00 0.00 H new ATOM 0 HA GLU A 41 7.753 4.592 4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.152 2.170 4.755 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.832 1.897 3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.581 3.546 3.593 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.876 3.922 5.153 1.00 0.00 H new ATOM 547 N ARG A 42 9.007 5.356 2.027 1.00 0.00 N ATOM 548 CA ARG A 42 9.565 5.881 0.799 1.00 0.00 C ATOM 549 C ARG A 42 10.949 5.347 0.575 1.00 0.00 C ATOM 550 O ARG A 42 11.826 5.464 1.431 1.00 0.00 O ATOM 551 CB ARG A 42 9.591 7.408 0.779 1.00 0.00 C ATOM 552 CG ARG A 42 8.251 8.045 0.493 1.00 0.00 C ATOM 553 CD ARG A 42 8.386 9.543 0.286 1.00 0.00 C ATOM 554 NE ARG A 42 8.805 9.885 -1.076 1.00 0.00 N ATOM 555 CZ ARG A 42 9.208 11.106 -1.452 1.00 0.00 C ATOM 556 NH1 ARG A 42 9.306 12.084 -0.554 1.00 0.00 N ATOM 557 NH2 ARG A 42 9.507 11.346 -2.725 1.00 0.00 N ATOM 0 H ARG A 42 9.193 5.916 2.859 1.00 0.00 H new ATOM 0 HA ARG A 42 8.913 5.550 -0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.954 7.767 1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.306 7.739 0.026 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.812 7.591 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.569 7.850 1.321 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.432 10.024 0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.110 9.941 0.996 1.00 0.00 H new ATOM 0 HE ARG A 42 8.789 9.148 -1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.074 11.904 0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.613 13.013 -0.843 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.430 10.600 -3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.814 12.276 -3.010 1.00 0.00 H new ATOM 571 N ARG A 43 11.138 4.757 -0.570 1.00 0.00 N ATOM 572 CA ARG A 43 12.418 4.205 -0.944 1.00 0.00 C ATOM 573 C ARG A 43 12.772 4.679 -2.326 1.00 0.00 C ATOM 574 O ARG A 43 12.020 4.459 -3.270 1.00 0.00 O ATOM 575 CB ARG A 43 12.402 2.678 -0.857 1.00 0.00 C ATOM 576 CG ARG A 43 12.141 2.177 0.553 1.00 0.00 C ATOM 577 CD ARG A 43 12.341 0.686 0.678 1.00 0.00 C ATOM 578 NE ARG A 43 12.201 0.252 2.071 1.00 0.00 N ATOM 579 CZ ARG A 43 12.205 -1.012 2.482 1.00 0.00 C ATOM 580 NH1 ARG A 43 12.304 -2.006 1.607 1.00 0.00 N ATOM 581 NH2 ARG A 43 12.091 -1.278 3.776 1.00 0.00 N ATOM 0 H ARG A 43 10.410 4.642 -1.276 1.00 0.00 H new ATOM 0 HA ARG A 43 13.182 4.552 -0.248 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.635 2.288 -1.525 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.358 2.288 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.806 2.690 1.247 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.121 2.430 0.843 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.613 0.165 0.056 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.330 0.416 0.307 1.00 0.00 H new ATOM 0 HE ARG A 43 12.092 0.977 2.780 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.378 -1.803 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.306 -2.973 1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.001 -0.515 4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.093 -2.245 4.100 1.00 0.00 H new ATOM 595 N GLY A 44 13.903 5.348 -2.441 1.00 0.00 N ATOM 596 CA GLY A 44 14.283 5.944 -3.701 1.00 0.00 C ATOM 597 C GLY A 44 13.266 6.978 -4.149 1.00 0.00 C ATOM 598 O GLY A 44 12.952 7.077 -5.333 1.00 0.00 O ATOM 0 H GLY A 44 14.569 5.490 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.263 6.412 -3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.375 5.168 -4.460 1.00 0.00 H new ATOM 602 N GLY A 45 12.743 7.757 -3.187 1.00 0.00 N ATOM 603 CA GLY A 45 11.710 8.746 -3.482 1.00 0.00 C ATOM 604 C GLY A 45 10.365 8.124 -3.805 1.00 0.00 C ATOM 605 O GLY A 45 9.362 8.818 -3.906 1.00 0.00 O ATOM 0 H GLY A 45 13.021 7.716 -2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.599 9.413 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.032 9.359 -4.324 1.00 0.00 H new ATOM 609 N ARG A 46 10.350 6.822 -3.924 1.00 0.00 N ATOM 610 CA ARG A 46 9.155 6.101 -4.294 1.00 0.00 C ATOM 611 C ARG A 46 8.391 5.630 -3.063 1.00 0.00 C ATOM 612 O ARG A 46 8.899 4.824 -2.279 1.00 0.00 O ATOM 613 CB ARG A 46 9.512 4.915 -5.187 1.00 0.00 C ATOM 614 CG ARG A 46 10.319 5.300 -6.419 1.00 0.00 C ATOM 615 CD ARG A 46 9.562 6.285 -7.298 1.00 0.00 C ATOM 616 NE ARG A 46 10.296 6.612 -8.519 1.00 0.00 N ATOM 617 CZ ARG A 46 10.033 7.665 -9.300 1.00 0.00 C ATOM 618 NH1 ARG A 46 9.072 8.524 -8.975 1.00 0.00 N ATOM 619 NH2 ARG A 46 10.738 7.855 -10.403 1.00 0.00 N ATOM 0 H ARG A 46 11.165 6.229 -3.768 1.00 0.00 H new ATOM 0 HA ARG A 46 8.507 6.780 -4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.079 4.190 -4.604 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.594 4.421 -5.504 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.267 5.740 -6.111 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.555 4.405 -6.994 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.592 5.863 -7.561 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.371 7.199 -6.735 1.00 0.00 H new ATOM 0 HE ARG A 46 11.061 5.995 -8.794 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.528 8.383 -8.124 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.878 9.324 -9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.478 7.200 -10.654 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.541 8.657 -11.002 1.00 0.00 H new ATOM 633 N PRO A 47 7.169 6.147 -2.853 1.00 0.00 N ATOM 634 CA PRO A 47 6.319 5.719 -1.745 1.00 0.00 C ATOM 635 C PRO A 47 5.879 4.280 -1.932 1.00 0.00 C ATOM 636 O PRO A 47 4.961 3.993 -2.690 1.00 0.00 O ATOM 637 CB PRO A 47 5.122 6.662 -1.824 1.00 0.00 C ATOM 638 CG PRO A 47 5.096 7.137 -3.233 1.00 0.00 C ATOM 639 CD PRO A 47 6.524 7.191 -3.674 1.00 0.00 C ATOM 0 HA PRO A 47 6.827 5.758 -0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.197 6.147 -1.564 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.230 7.495 -1.129 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.518 6.460 -3.863 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.627 8.118 -3.306 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.625 6.985 -4.740 1.00 0.00 H new ATOM 0 HD3 PRO A 47 6.964 8.172 -3.496 1.00 0.00 H new ATOM 647 N THR A 48 6.535 3.385 -1.246 1.00 0.00 N ATOM 648 CA THR A 48 6.310 1.974 -1.430 1.00 0.00 C ATOM 649 C THR A 48 5.705 1.340 -0.180 1.00 0.00 C ATOM 650 O THR A 48 5.829 1.870 0.920 1.00 0.00 O ATOM 651 CB THR A 48 7.647 1.281 -1.761 1.00 0.00 C ATOM 652 OG1 THR A 48 8.368 2.082 -2.709 1.00 0.00 O ATOM 653 CG2 THR A 48 7.428 -0.107 -2.346 1.00 0.00 C ATOM 0 H THR A 48 7.240 3.611 -0.544 1.00 0.00 H new ATOM 0 HA THR A 48 5.606 1.845 -2.252 1.00 0.00 H new ATOM 0 HB THR A 48 8.214 1.174 -0.836 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.581 2.950 -2.308 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.392 -0.565 -2.567 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.889 -0.724 -1.627 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.845 -0.027 -3.264 1.00 0.00 H new ATOM 661 N CYS A 49 5.029 0.234 -0.363 1.00 0.00 N ATOM 662 CA CYS A 49 4.476 -0.510 0.738 1.00 0.00 C ATOM 663 C CYS A 49 5.483 -1.541 1.196 1.00 0.00 C ATOM 664 O CYS A 49 5.878 -2.414 0.419 1.00 0.00 O ATOM 665 CB CYS A 49 3.194 -1.215 0.303 1.00 0.00 C ATOM 666 SG CYS A 49 2.591 -2.442 1.496 1.00 0.00 S ATOM 0 H CYS A 49 4.847 -0.175 -1.279 1.00 0.00 H new ATOM 0 HA CYS A 49 4.246 0.175 1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.417 -0.468 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.368 -1.707 -0.654 1.00 0.00 H new ATOM 671 N VAL A 50 5.935 -1.434 2.431 1.00 0.00 N ATOM 672 CA VAL A 50 6.884 -2.390 2.944 1.00 0.00 C ATOM 673 C VAL A 50 6.293 -3.157 4.132 1.00 0.00 C ATOM 674 O VAL A 50 5.797 -2.565 5.099 1.00 0.00 O ATOM 675 CB VAL A 50 8.243 -1.739 3.301 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.805 -1.002 2.093 1.00 0.00 C ATOM 677 CG2 VAL A 50 8.112 -0.798 4.466 1.00 0.00 C ATOM 0 H VAL A 50 5.662 -0.702 3.087 1.00 0.00 H new ATOM 0 HA VAL A 50 7.088 -3.105 2.147 1.00 0.00 H new ATOM 0 HB VAL A 50 8.930 -2.535 3.588 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.761 -0.548 2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.950 -1.705 1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 50 8.107 -0.224 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 50 9.084 -0.359 4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.405 -0.007 4.217 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.752 -1.345 5.337 1.00 0.00 H new ATOM 687 N CYS A 51 6.322 -4.464 4.033 1.00 0.00 N ATOM 688 CA CYS A 51 5.696 -5.324 5.022 1.00 0.00 C ATOM 689 C CYS A 51 6.627 -5.736 6.142 1.00 0.00 C ATOM 690 O CYS A 51 7.853 -5.740 5.993 1.00 0.00 O ATOM 691 CB CYS A 51 5.144 -6.558 4.339 1.00 0.00 C ATOM 692 SG CYS A 51 4.182 -6.173 2.856 1.00 0.00 S ATOM 0 H CYS A 51 6.777 -4.965 3.270 1.00 0.00 H new ATOM 0 HA CYS A 51 4.896 -4.743 5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.969 -7.217 4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.515 -7.105 5.042 1.00 0.00 H new ATOM 697 N SER A 52 6.026 -6.045 7.279 1.00 0.00 N ATOM 698 CA SER A 52 6.734 -6.541 8.428 1.00 0.00 C ATOM 699 C SER A 52 5.928 -7.656 9.087 1.00 0.00 C ATOM 700 O SER A 52 4.709 -7.772 8.863 1.00 0.00 O ATOM 701 CB SER A 52 6.971 -5.412 9.427 1.00 0.00 C ATOM 702 OG SER A 52 7.541 -4.278 8.787 1.00 0.00 O ATOM 0 H SER A 52 5.020 -5.954 7.423 1.00 0.00 H new ATOM 0 HA SER A 52 7.698 -6.935 8.108 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.028 -5.133 9.897 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.633 -5.757 10.221 1.00 0.00 H new ATOM 0 HG SER A 52 7.682 -3.567 9.446 1.00 0.00 H new