USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 19 MET CE :methyl 154:sc= 0 (180deg=-0.5) USER MOD Set 1.2: A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 23 MET CE :methyl -167:sc= -0.183 (180deg=-0.545) USER MOD Single : A 26 CYS SG : rot 69:sc= 0.511 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 2:sc= 0.0205 USER MOD Single : A 35 ASN : amide:sc= -2.65 K(o=-2.6,f=-3.9) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 46 MET CE :methyl -125:sc= -0.939 (180deg=-2.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -16.3! C(o=-16!,f=-17!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.87 K(o=-0.87,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 4.255 12.461 1.241 1.00 0.00 N ATOM 67 CA LEU A 8 3.178 11.491 1.138 1.00 0.00 C ATOM 68 C LEU A 8 1.834 12.217 1.228 1.00 0.00 C ATOM 69 O LEU A 8 1.777 13.380 1.624 1.00 0.00 O ATOM 70 CB LEU A 8 3.351 10.386 2.182 1.00 0.00 C ATOM 71 CG LEU A 8 3.600 8.979 1.634 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.931 8.911 0.883 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.516 7.934 2.748 1.00 0.00 C ATOM 0 HA LEU A 8 3.207 10.991 0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.184 10.654 2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.457 10.359 2.805 1.00 0.00 H new ATOM 0 HG LEU A 8 2.813 8.748 0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.084 7.901 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.915 9.613 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.745 9.171 1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.697 6.943 2.332 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.267 8.151 3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.524 7.962 3.200 1.00 0.00 H new ATOM 85 N ASP A 9 0.784 11.500 0.853 1.00 0.00 N ATOM 86 CA ASP A 9 -0.556 12.061 0.885 1.00 0.00 C ATOM 87 C ASP A 9 -1.540 10.992 1.366 1.00 0.00 C ATOM 88 O ASP A 9 -1.789 10.013 0.664 1.00 0.00 O ATOM 89 CB ASP A 9 -0.996 12.518 -0.507 1.00 0.00 C ATOM 90 CG ASP A 9 -1.277 14.016 -0.637 1.00 0.00 C ATOM 91 OD1 ASP A 9 -2.240 14.471 0.017 1.00 0.00 O ATOM 92 OD2 ASP A 9 -0.523 14.672 -1.388 1.00 0.00 O ATOM 0 H ASP A 9 0.835 10.535 0.525 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.547 12.918 1.559 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.222 12.245 -1.224 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.896 11.969 -0.786 1.00 0.00 H new ATOM 97 N GLU A 10 -2.071 11.216 2.558 1.00 0.00 N ATOM 98 CA GLU A 10 -3.022 10.285 3.141 1.00 0.00 C ATOM 99 C GLU A 10 -4.297 10.230 2.296 1.00 0.00 C ATOM 100 O GLU A 10 -4.886 9.164 2.123 1.00 0.00 O ATOM 101 CB GLU A 10 -3.341 10.660 4.589 1.00 0.00 C ATOM 102 CG GLU A 10 -4.035 12.022 4.663 1.00 0.00 C ATOM 103 CD GLU A 10 -4.497 12.325 6.090 1.00 0.00 C ATOM 104 OE1 GLU A 10 -3.699 12.057 7.014 1.00 0.00 O ATOM 105 OE2 GLU A 10 -5.638 12.818 6.224 1.00 0.00 O ATOM 0 H GLU A 10 -1.861 12.029 3.137 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.570 9.293 3.149 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.981 9.897 5.033 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.421 10.684 5.173 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.352 12.801 4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.892 12.035 3.989 1.00 0.00 H new ATOM 112 N SER A 11 -4.685 11.392 1.792 1.00 0.00 N ATOM 113 CA SER A 11 -5.879 11.490 0.969 1.00 0.00 C ATOM 114 C SER A 11 -5.885 10.375 -0.079 1.00 0.00 C ATOM 115 O SER A 11 -6.933 9.805 -0.378 1.00 0.00 O ATOM 116 CB SER A 11 -5.969 12.858 0.290 1.00 0.00 C ATOM 117 OG SER A 11 -6.784 13.766 1.026 1.00 0.00 O ATOM 0 H SER A 11 -4.194 12.274 1.938 1.00 0.00 H new ATOM 0 HA SER A 11 -6.750 11.377 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.968 13.275 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.375 12.738 -0.714 1.00 0.00 H new ATOM 0 HG SER A 11 -6.815 14.628 0.561 1.00 0.00 H new ATOM 123 N VAL A 12 -4.702 10.099 -0.608 1.00 0.00 N ATOM 124 CA VAL A 12 -4.558 9.063 -1.617 1.00 0.00 C ATOM 125 C VAL A 12 -4.782 7.694 -0.971 1.00 0.00 C ATOM 126 O VAL A 12 -5.501 6.857 -1.515 1.00 0.00 O ATOM 127 CB VAL A 12 -3.195 9.185 -2.302 1.00 0.00 C ATOM 128 CG1 VAL A 12 -2.846 7.903 -3.061 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.155 10.401 -3.230 1.00 0.00 C ATOM 0 H VAL A 12 -3.835 10.574 -0.357 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.310 9.182 -2.397 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.442 9.330 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.873 8.016 -3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.813 7.065 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.603 7.713 -3.822 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.176 10.465 -3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.923 10.299 -3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.337 11.306 -2.651 1.00 0.00 H new ATOM 139 N ILE A 13 -4.151 7.507 0.179 1.00 0.00 N ATOM 140 CA ILE A 13 -4.273 6.254 0.905 1.00 0.00 C ATOM 141 C ILE A 13 -5.747 5.994 1.222 1.00 0.00 C ATOM 142 O ILE A 13 -6.258 4.905 0.966 1.00 0.00 O ATOM 143 CB ILE A 13 -3.370 6.261 2.140 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.901 6.430 1.744 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.593 5.008 2.989 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.170 7.343 2.731 1.00 0.00 C ATOM 0 H ILE A 13 -3.554 8.202 0.626 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.928 5.422 0.291 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.639 7.120 2.755 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.414 5.455 1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.837 6.849 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.939 5.038 3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.632 4.970 3.316 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.367 4.122 2.396 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.128 7.447 2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.645 8.324 2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.215 6.909 3.730 1.00 0.00 H new ATOM 158 N ILE A 14 -6.388 7.013 1.775 1.00 0.00 N ATOM 159 CA ILE A 14 -7.793 6.908 2.130 1.00 0.00 C ATOM 160 C ILE A 14 -8.577 6.357 0.937 1.00 0.00 C ATOM 161 O ILE A 14 -9.275 5.352 1.059 1.00 0.00 O ATOM 162 CB ILE A 14 -8.318 8.251 2.643 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.924 8.471 4.105 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.829 8.365 2.434 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.690 9.369 4.211 1.00 0.00 C ATOM 0 H ILE A 14 -5.961 7.915 1.986 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.926 6.204 2.952 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.851 9.045 2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.755 8.924 4.645 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.721 7.511 4.579 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.176 9.328 2.807 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.056 8.284 1.371 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.333 7.564 2.975 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.431 9.509 5.260 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.854 8.902 3.691 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.904 10.337 3.758 1.00 0.00 H new ATOM 177 N GLN A 15 -8.435 7.040 -0.189 1.00 0.00 N ATOM 178 CA GLN A 15 -9.121 6.632 -1.404 1.00 0.00 C ATOM 179 C GLN A 15 -8.917 5.136 -1.651 1.00 0.00 C ATOM 180 O GLN A 15 -9.884 4.383 -1.753 1.00 0.00 O ATOM 181 CB GLN A 15 -8.648 7.456 -2.604 1.00 0.00 C ATOM 182 CG GLN A 15 -8.842 8.952 -2.352 1.00 0.00 C ATOM 183 CD GLN A 15 -9.721 9.581 -3.436 1.00 0.00 C ATOM 184 OE1 GLN A 15 -10.892 9.271 -3.579 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.091 10.478 -4.189 1.00 0.00 N ATOM 0 H GLN A 15 -7.855 7.873 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.187 6.817 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.596 7.250 -2.799 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.202 7.159 -3.495 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.300 9.103 -1.374 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.872 9.450 -2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.109 10.690 -4.015 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.590 10.954 -4.941 1.00 0.00 H new ATOM 194 N LEU A 16 -7.652 4.751 -1.741 1.00 0.00 N ATOM 195 CA LEU A 16 -7.309 3.358 -1.974 1.00 0.00 C ATOM 196 C LEU A 16 -7.989 2.486 -0.917 1.00 0.00 C ATOM 197 O LEU A 16 -8.631 1.490 -1.248 1.00 0.00 O ATOM 198 CB LEU A 16 -5.790 3.183 -2.032 1.00 0.00 C ATOM 199 CG LEU A 16 -5.060 4.008 -3.093 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.594 4.220 -2.710 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.204 3.371 -4.477 1.00 0.00 C ATOM 0 H LEU A 16 -6.853 5.379 -1.657 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.682 3.031 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.377 3.437 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.572 2.129 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.526 4.992 -3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.098 4.809 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.539 4.748 -1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.099 3.253 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.676 3.977 -5.213 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.779 2.367 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.259 3.314 -4.743 1.00 0.00 H new ATOM 213 N VAL A 17 -7.825 2.891 0.334 1.00 0.00 N ATOM 214 CA VAL A 17 -8.415 2.159 1.441 1.00 0.00 C ATOM 215 C VAL A 17 -9.934 2.119 1.269 1.00 0.00 C ATOM 216 O VAL A 17 -10.582 1.149 1.660 1.00 0.00 O ATOM 217 CB VAL A 17 -7.980 2.780 2.770 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.675 2.096 3.949 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.459 2.730 2.927 1.00 0.00 C ATOM 0 H VAL A 17 -7.292 3.717 0.605 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.062 1.128 1.448 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.282 3.827 2.765 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.348 2.557 4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.755 2.207 3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.418 1.037 3.958 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.177 3.178 3.880 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.124 1.693 2.900 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.991 3.284 2.113 1.00 0.00 H new ATOM 229 N GLU A 18 -10.459 3.185 0.683 1.00 0.00 N ATOM 230 CA GLU A 18 -11.891 3.284 0.454 1.00 0.00 C ATOM 231 C GLU A 18 -12.352 2.186 -0.507 1.00 0.00 C ATOM 232 O GLU A 18 -13.402 1.578 -0.303 1.00 0.00 O ATOM 233 CB GLU A 18 -12.267 4.669 -0.075 1.00 0.00 C ATOM 234 CG GLU A 18 -13.197 5.395 0.899 1.00 0.00 C ATOM 235 CD GLU A 18 -14.464 4.577 1.159 1.00 0.00 C ATOM 236 OE1 GLU A 18 -15.157 4.273 0.165 1.00 0.00 O ATOM 237 OE2 GLU A 18 -14.710 4.274 2.347 1.00 0.00 O ATOM 0 H GLU A 18 -9.919 3.988 0.360 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.402 3.144 1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.364 5.260 -0.230 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.755 4.571 -1.045 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.676 5.575 1.840 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.466 6.370 0.492 1.00 0.00 H new ATOM 244 N MET A 19 -11.545 1.966 -1.535 1.00 0.00 N ATOM 245 CA MET A 19 -11.857 0.953 -2.528 1.00 0.00 C ATOM 246 C MET A 19 -11.929 -0.436 -1.890 1.00 0.00 C ATOM 247 O MET A 19 -12.620 -1.320 -2.395 1.00 0.00 O ATOM 248 CB MET A 19 -10.784 0.959 -3.619 1.00 0.00 C ATOM 249 CG MET A 19 -11.216 1.819 -4.808 1.00 0.00 C ATOM 250 SD MET A 19 -11.391 0.803 -6.265 1.00 0.00 S ATOM 251 CE MET A 19 -9.686 0.706 -6.782 1.00 0.00 C ATOM 0 H MET A 19 -10.675 2.472 -1.701 1.00 0.00 H new ATOM 0 HA MET A 19 -12.830 1.184 -2.962 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.848 1.340 -3.211 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.594 -0.061 -3.953 1.00 0.00 H new ATOM 0 HG2 MET A 19 -12.161 2.315 -4.585 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.480 2.602 -4.987 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.531 -0.208 -7.354 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.445 1.568 -7.403 1.00 0.00 H new ATOM 0 HE3 MET A 19 -9.040 0.699 -5.904 1.00 0.00 H new ATOM 261 N GLY A 20 -11.206 -0.585 -0.790 1.00 0.00 N ATOM 262 CA GLY A 20 -11.180 -1.851 -0.077 1.00 0.00 C ATOM 263 C GLY A 20 -9.776 -2.459 -0.092 1.00 0.00 C ATOM 264 O GLY A 20 -9.585 -3.580 -0.562 1.00 0.00 O ATOM 0 H GLY A 20 -10.634 0.150 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.504 -1.699 0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.886 -2.545 -0.534 1.00 0.00 H new ATOM 268 N PHE A 21 -8.828 -1.693 0.428 1.00 0.00 N ATOM 269 CA PHE A 21 -7.447 -2.141 0.480 1.00 0.00 C ATOM 270 C PHE A 21 -6.810 -1.797 1.828 1.00 0.00 C ATOM 271 O PHE A 21 -7.310 -0.940 2.554 1.00 0.00 O ATOM 272 CB PHE A 21 -6.695 -1.405 -0.630 1.00 0.00 C ATOM 273 CG PHE A 21 -6.947 -1.965 -2.031 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.742 -3.286 -2.282 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.376 -1.142 -3.025 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.976 -3.806 -3.582 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.610 -1.663 -4.325 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.405 -2.983 -4.577 1.00 0.00 C ATOM 0 H PHE A 21 -8.990 -0.764 0.817 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.402 -3.223 0.353 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.982 -0.354 -0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.626 -1.447 -0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.401 -3.939 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.539 -0.093 -2.826 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.814 -4.855 -3.781 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.951 -1.010 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.583 -3.378 -5.566 1.00 0.00 H new ATOM 288 N PRO A 22 -5.686 -2.502 2.129 1.00 0.00 N ATOM 289 CA PRO A 22 -4.975 -2.280 3.376 1.00 0.00 C ATOM 290 C PRO A 22 -4.184 -0.971 3.331 1.00 0.00 C ATOM 291 O PRO A 22 -3.453 -0.716 2.374 1.00 0.00 O ATOM 292 CB PRO A 22 -4.090 -3.504 3.548 1.00 0.00 C ATOM 293 CG PRO A 22 -3.989 -4.142 2.172 1.00 0.00 C ATOM 294 CD PRO A 22 -5.065 -3.525 1.292 1.00 0.00 C ATOM 0 HA PRO A 22 -5.645 -2.167 4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.105 -3.224 3.922 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.520 -4.198 4.270 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.001 -3.971 1.744 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.125 -5.221 2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.637 -3.091 0.388 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.793 -4.272 0.974 1.00 0.00 H new ATOM 302 N MET A 23 -4.356 -0.176 4.376 1.00 0.00 N ATOM 303 CA MET A 23 -3.667 1.100 4.468 1.00 0.00 C ATOM 304 C MET A 23 -2.160 0.925 4.271 1.00 0.00 C ATOM 305 O MET A 23 -1.566 1.557 3.399 1.00 0.00 O ATOM 306 CB MET A 23 -3.934 1.727 5.837 1.00 0.00 C ATOM 307 CG MET A 23 -5.436 1.838 6.106 1.00 0.00 C ATOM 308 SD MET A 23 -5.733 2.974 7.451 1.00 0.00 S ATOM 309 CE MET A 23 -6.478 4.326 6.556 1.00 0.00 C ATOM 0 H MET A 23 -4.963 -0.391 5.167 1.00 0.00 H new ATOM 0 HA MET A 23 -4.044 1.753 3.680 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.465 1.124 6.615 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.479 2.716 5.883 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.950 2.182 5.208 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.843 0.857 6.351 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.516 5.208 7.195 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.884 4.546 5.669 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.489 4.051 6.257 1.00 0.00 H new ATOM 319 N ASP A 24 -1.584 0.063 5.096 1.00 0.00 N ATOM 320 CA ASP A 24 -0.158 -0.204 5.024 1.00 0.00 C ATOM 321 C ASP A 24 0.268 -0.284 3.557 1.00 0.00 C ATOM 322 O ASP A 24 1.166 0.439 3.127 1.00 0.00 O ATOM 323 CB ASP A 24 0.188 -1.537 5.690 1.00 0.00 C ATOM 324 CG ASP A 24 0.426 -1.464 7.200 1.00 0.00 C ATOM 325 OD1 ASP A 24 -0.575 -1.271 7.923 1.00 0.00 O ATOM 326 OD2 ASP A 24 1.603 -1.602 7.596 1.00 0.00 O ATOM 0 H ASP A 24 -2.080 -0.460 5.818 1.00 0.00 H new ATOM 0 HA ASP A 24 0.362 0.603 5.541 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.621 -2.242 5.499 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.082 -1.941 5.216 1.00 0.00 H new ATOM 331 N ALA A 25 -0.396 -1.169 2.828 1.00 0.00 N ATOM 332 CA ALA A 25 -0.097 -1.352 1.418 1.00 0.00 C ATOM 333 C ALA A 25 -0.344 -0.039 0.674 1.00 0.00 C ATOM 334 O ALA A 25 0.411 0.318 -0.230 1.00 0.00 O ATOM 335 CB ALA A 25 -0.939 -2.504 0.864 1.00 0.00 C ATOM 0 H ALA A 25 -1.140 -1.767 3.187 1.00 0.00 H new ATOM 0 HA ALA A 25 0.951 -1.617 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.715 -2.642 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.705 -3.420 1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.997 -2.272 0.984 1.00 0.00 H new ATOM 341 N CYS A 26 -1.403 0.645 1.081 1.00 0.00 N ATOM 342 CA CYS A 26 -1.758 1.912 0.464 1.00 0.00 C ATOM 343 C CYS A 26 -0.611 2.897 0.694 1.00 0.00 C ATOM 344 O CYS A 26 -0.285 3.692 -0.186 1.00 0.00 O ATOM 345 CB CYS A 26 -3.088 2.449 0.999 1.00 0.00 C ATOM 346 SG CYS A 26 -4.457 1.346 0.491 1.00 0.00 S ATOM 0 H CYS A 26 -2.027 0.346 1.830 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.903 1.769 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.051 2.519 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.262 3.456 0.620 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.351 0.209 1.111 1.00 0.00 H new ATOM 352 N ARG A 27 -0.030 2.813 1.882 1.00 0.00 N ATOM 353 CA ARG A 27 1.074 3.687 2.239 1.00 0.00 C ATOM 354 C ARG A 27 2.359 3.229 1.547 1.00 0.00 C ATOM 355 O ARG A 27 3.312 3.998 1.427 1.00 0.00 O ATOM 356 CB ARG A 27 1.297 3.703 3.753 1.00 0.00 C ATOM 357 CG ARG A 27 0.414 4.756 4.425 1.00 0.00 C ATOM 358 CD ARG A 27 0.269 4.475 5.922 1.00 0.00 C ATOM 359 NE ARG A 27 1.036 5.471 6.702 1.00 0.00 N ATOM 360 CZ ARG A 27 1.101 5.490 8.040 1.00 0.00 C ATOM 361 NH1 ARG A 27 0.444 4.567 8.756 1.00 0.00 N ATOM 362 NH2 ARG A 27 1.823 6.432 8.663 1.00 0.00 N ATOM 0 H ARG A 27 -0.303 2.153 2.610 1.00 0.00 H new ATOM 0 HA ARG A 27 0.819 4.694 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.076 2.719 4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.345 3.911 3.968 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.846 5.746 4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.570 4.764 3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.783 4.510 6.206 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.627 3.471 6.148 1.00 0.00 H new ATOM 0 HE ARG A 27 1.548 6.189 6.189 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.105 3.850 8.282 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.494 4.581 9.775 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.323 7.135 8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.872 6.446 9.682 1.00 0.00 H new ATOM 376 N LYS A 28 2.344 1.979 1.109 1.00 0.00 N ATOM 377 CA LYS A 28 3.497 1.409 0.431 1.00 0.00 C ATOM 378 C LYS A 28 3.544 1.927 -1.008 1.00 0.00 C ATOM 379 O LYS A 28 4.579 2.411 -1.463 1.00 0.00 O ATOM 380 CB LYS A 28 3.480 -0.117 0.535 1.00 0.00 C ATOM 381 CG LYS A 28 4.058 -0.582 1.873 1.00 0.00 C ATOM 382 CD LYS A 28 4.538 -2.032 1.789 1.00 0.00 C ATOM 383 CE LYS A 28 3.473 -2.925 1.148 1.00 0.00 C ATOM 384 NZ LYS A 28 4.027 -4.268 0.862 1.00 0.00 N ATOM 0 H LYS A 28 1.552 1.344 1.210 1.00 0.00 H new ATOM 0 HA LYS A 28 4.420 1.728 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.458 -0.481 0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.057 -0.547 -0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.888 0.064 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.301 -0.490 2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.458 -2.081 1.206 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.773 -2.400 2.788 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.615 -3.013 1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.115 -2.469 0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.292 -4.861 0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.832 -4.180 0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.347 -4.707 1.749 1.00 0.00 H new ATOM 398 N ALA A 29 2.411 1.806 -1.684 1.00 0.00 N ATOM 399 CA ALA A 29 2.310 2.256 -3.062 1.00 0.00 C ATOM 400 C ALA A 29 2.725 3.726 -3.146 1.00 0.00 C ATOM 401 O ALA A 29 3.736 4.056 -3.763 1.00 0.00 O ATOM 402 CB ALA A 29 0.888 2.021 -3.573 1.00 0.00 C ATOM 0 H ALA A 29 1.555 1.403 -1.303 1.00 0.00 H new ATOM 0 HA ALA A 29 2.984 1.687 -3.702 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.812 2.359 -4.607 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.654 0.958 -3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.183 2.579 -2.957 1.00 0.00 H new ATOM 408 N VAL A 30 1.921 4.571 -2.515 1.00 0.00 N ATOM 409 CA VAL A 30 2.192 5.998 -2.511 1.00 0.00 C ATOM 410 C VAL A 30 3.695 6.228 -2.336 1.00 0.00 C ATOM 411 O VAL A 30 4.323 6.898 -3.154 1.00 0.00 O ATOM 412 CB VAL A 30 1.353 6.687 -1.433 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.716 8.169 -1.318 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.142 6.508 -1.704 1.00 0.00 C ATOM 0 H VAL A 30 1.083 4.294 -2.004 1.00 0.00 H new ATOM 0 HA VAL A 30 1.904 6.443 -3.463 1.00 0.00 H new ATOM 0 HB VAL A 30 1.580 6.212 -0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.105 8.634 -0.545 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.769 8.266 -1.055 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.533 8.664 -2.272 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.716 7.007 -0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.391 6.943 -2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.386 5.446 -1.711 1.00 0.00 H new ATOM 424 N TYR A 31 4.227 5.660 -1.264 1.00 0.00 N ATOM 425 CA TYR A 31 5.644 5.794 -0.972 1.00 0.00 C ATOM 426 C TYR A 31 6.493 5.404 -2.183 1.00 0.00 C ATOM 427 O TYR A 31 7.179 6.245 -2.761 1.00 0.00 O ATOM 428 CB TYR A 31 5.932 4.820 0.173 1.00 0.00 C ATOM 429 CG TYR A 31 7.413 4.717 0.544 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.107 5.845 0.932 1.00 0.00 C ATOM 431 CD2 TYR A 31 8.054 3.497 0.491 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.500 5.749 1.282 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.448 3.400 0.841 1.00 0.00 C ATOM 434 CZ TYR A 31 10.102 4.531 1.219 1.00 0.00 C ATOM 435 OH TYR A 31 11.418 4.439 1.549 1.00 0.00 O ATOM 0 H TYR A 31 3.702 5.106 -0.587 1.00 0.00 H new ATOM 0 HA TYR A 31 5.887 6.825 -0.716 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.368 5.132 1.052 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.568 3.831 -0.105 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.605 6.800 0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.511 2.614 0.187 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.054 6.624 1.588 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.962 2.451 0.804 1.00 0.00 H new ATOM 0 HH TYR A 31 11.714 3.509 1.459 1.00 0.00 H new ATOM 445 N TYR A 32 6.419 4.128 -2.532 1.00 0.00 N ATOM 446 CA TYR A 32 7.172 3.616 -3.664 1.00 0.00 C ATOM 447 C TYR A 32 6.946 4.478 -4.907 1.00 0.00 C ATOM 448 O TYR A 32 7.754 4.461 -5.835 1.00 0.00 O ATOM 449 CB TYR A 32 6.633 2.209 -3.928 1.00 0.00 C ATOM 450 CG TYR A 32 7.093 1.165 -2.909 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.438 1.004 -2.645 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.163 0.384 -2.254 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.871 0.021 -1.685 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.595 -0.599 -1.295 1.00 0.00 C ATOM 455 CZ TYR A 32 7.928 -0.732 -1.058 1.00 0.00 C ATOM 456 OH TYR A 32 8.337 -1.660 -0.152 1.00 0.00 O ATOM 0 H TYR A 32 5.849 3.433 -2.050 1.00 0.00 H new ATOM 0 HA TYR A 32 8.240 3.620 -3.448 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.544 2.243 -3.931 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.945 1.892 -4.923 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.166 1.615 -3.158 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.111 0.510 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.920 -0.115 -1.468 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.877 -1.217 -0.776 1.00 0.00 H new ATOM 0 HH TYR A 32 7.556 -2.123 0.218 1.00 0.00 H new ATOM 466 N THR A 33 5.843 5.212 -4.887 1.00 0.00 N ATOM 467 CA THR A 33 5.501 6.079 -6.001 1.00 0.00 C ATOM 468 C THR A 33 5.682 7.547 -5.610 1.00 0.00 C ATOM 469 O THR A 33 5.028 8.427 -6.168 1.00 0.00 O ATOM 470 CB THR A 33 4.076 5.740 -6.444 1.00 0.00 C ATOM 471 OG1 THR A 33 3.262 6.178 -5.360 1.00 0.00 O ATOM 472 CG2 THR A 33 3.827 4.232 -6.511 1.00 0.00 C ATOM 0 H THR A 33 5.175 5.224 -4.117 1.00 0.00 H new ATOM 0 HA THR A 33 6.168 5.916 -6.848 1.00 0.00 H new ATOM 0 HB THR A 33 3.885 6.183 -7.421 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.826 6.591 -4.673 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.801 4.046 -6.830 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.516 3.781 -7.225 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.985 3.793 -5.526 1.00 0.00 H new ATOM 480 N GLY A 34 6.573 7.766 -4.655 1.00 0.00 N ATOM 481 CA GLY A 34 6.849 9.112 -4.182 1.00 0.00 C ATOM 482 C GLY A 34 5.571 9.953 -4.145 1.00 0.00 C ATOM 483 O GLY A 34 5.614 11.165 -4.348 1.00 0.00 O ATOM 0 H GLY A 34 7.114 7.033 -4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.289 9.068 -3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.582 9.587 -4.833 1.00 0.00 H new ATOM 487 N ASN A 35 4.462 9.275 -3.885 1.00 0.00 N ATOM 488 CA ASN A 35 3.174 9.944 -3.818 1.00 0.00 C ATOM 489 C ASN A 35 2.984 10.801 -5.071 1.00 0.00 C ATOM 490 O ASN A 35 2.945 12.028 -4.988 1.00 0.00 O ATOM 491 CB ASN A 35 3.094 10.864 -2.599 1.00 0.00 C ATOM 492 CG ASN A 35 1.832 11.728 -2.646 1.00 0.00 C ATOM 493 OD1 ASN A 35 0.850 11.404 -3.294 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.912 12.843 -1.925 1.00 0.00 N ATOM 0 H ASN A 35 4.429 8.269 -3.718 1.00 0.00 H new ATOM 0 HA ASN A 35 2.400 9.180 -3.744 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.096 10.267 -1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.976 11.504 -2.563 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.121 13.487 -1.892 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.764 13.054 -1.406 1.00 0.00 H new ATOM 501 N SER A 36 2.872 10.122 -6.203 1.00 0.00 N ATOM 502 CA SER A 36 2.687 10.806 -7.471 1.00 0.00 C ATOM 503 C SER A 36 1.215 11.180 -7.655 1.00 0.00 C ATOM 504 O SER A 36 0.898 12.316 -8.006 1.00 0.00 O ATOM 505 CB SER A 36 3.164 9.940 -8.639 1.00 0.00 C ATOM 506 OG SER A 36 4.030 10.655 -9.515 1.00 0.00 O ATOM 0 H SER A 36 2.906 9.105 -6.268 1.00 0.00 H new ATOM 0 HA SER A 36 3.287 11.716 -7.459 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.683 9.063 -8.252 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.301 9.578 -9.198 1.00 0.00 H new ATOM 0 HG SER A 36 4.314 10.067 -10.246 1.00 0.00 H new ATOM 512 N GLY A 37 0.354 10.203 -7.409 1.00 0.00 N ATOM 513 CA GLY A 37 -1.077 10.415 -7.542 1.00 0.00 C ATOM 514 C GLY A 37 -1.851 9.123 -7.273 1.00 0.00 C ATOM 515 O GLY A 37 -1.280 8.034 -7.313 1.00 0.00 O ATOM 0 H GLY A 37 0.620 9.262 -7.118 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.400 11.188 -6.845 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.303 10.776 -8.545 1.00 0.00 H new ATOM 519 N ALA A 38 -3.138 9.287 -7.005 1.00 0.00 N ATOM 520 CA ALA A 38 -3.996 8.147 -6.729 1.00 0.00 C ATOM 521 C ALA A 38 -3.859 7.126 -7.861 1.00 0.00 C ATOM 522 O ALA A 38 -3.495 5.975 -7.623 1.00 0.00 O ATOM 523 CB ALA A 38 -5.437 8.625 -6.545 1.00 0.00 C ATOM 0 H ALA A 38 -3.608 10.192 -6.973 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.696 7.655 -5.804 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.080 7.770 -6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.484 9.325 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.775 9.121 -7.455 1.00 0.00 H new ATOM 529 N GLU A 39 -4.160 7.584 -9.067 1.00 0.00 N ATOM 530 CA GLU A 39 -4.076 6.725 -10.236 1.00 0.00 C ATOM 531 C GLU A 39 -2.683 6.100 -10.336 1.00 0.00 C ATOM 532 O GLU A 39 -2.543 4.878 -10.307 1.00 0.00 O ATOM 533 CB GLU A 39 -4.422 7.498 -11.510 1.00 0.00 C ATOM 534 CG GLU A 39 -5.649 6.897 -12.199 1.00 0.00 C ATOM 535 CD GLU A 39 -5.696 7.290 -13.677 1.00 0.00 C ATOM 536 OE1 GLU A 39 -4.628 7.205 -14.321 1.00 0.00 O ATOM 537 OE2 GLU A 39 -6.799 7.667 -14.129 1.00 0.00 O ATOM 0 H GLU A 39 -4.462 8.539 -9.260 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.806 5.923 -10.127 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.613 8.543 -11.265 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.572 7.481 -12.192 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.626 5.811 -12.108 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.555 7.239 -11.699 1.00 0.00 H new ATOM 544 N ALA A 40 -1.687 6.966 -10.452 1.00 0.00 N ATOM 545 CA ALA A 40 -0.310 6.514 -10.556 1.00 0.00 C ATOM 546 C ALA A 40 -0.047 5.444 -9.494 1.00 0.00 C ATOM 547 O ALA A 40 0.276 4.304 -9.823 1.00 0.00 O ATOM 548 CB ALA A 40 0.632 7.712 -10.423 1.00 0.00 C ATOM 0 H ALA A 40 -1.806 7.979 -10.476 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.127 6.062 -11.531 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.665 7.373 -10.501 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.424 8.428 -11.218 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.479 8.190 -9.455 1.00 0.00 H new ATOM 554 N ALA A 41 -0.195 5.850 -8.242 1.00 0.00 N ATOM 555 CA ALA A 41 0.022 4.941 -7.130 1.00 0.00 C ATOM 556 C ALA A 41 -0.782 3.659 -7.360 1.00 0.00 C ATOM 557 O ALA A 41 -0.237 2.559 -7.288 1.00 0.00 O ATOM 558 CB ALA A 41 -0.353 5.637 -5.820 1.00 0.00 C ATOM 0 H ALA A 41 -0.463 6.797 -7.973 1.00 0.00 H new ATOM 0 HA ALA A 41 1.074 4.663 -7.062 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.190 4.955 -4.986 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.266 6.524 -5.689 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.403 5.929 -5.850 1.00 0.00 H new ATOM 564 N MET A 42 -2.065 3.845 -7.632 1.00 0.00 N ATOM 565 CA MET A 42 -2.950 2.717 -7.873 1.00 0.00 C ATOM 566 C MET A 42 -2.234 1.618 -8.660 1.00 0.00 C ATOM 567 O MET A 42 -2.176 0.471 -8.218 1.00 0.00 O ATOM 568 CB MET A 42 -4.177 3.189 -8.655 1.00 0.00 C ATOM 569 CG MET A 42 -5.463 2.926 -7.869 1.00 0.00 C ATOM 570 SD MET A 42 -6.844 2.775 -8.989 1.00 0.00 S ATOM 571 CE MET A 42 -7.906 4.057 -8.347 1.00 0.00 C ATOM 0 H MET A 42 -2.513 4.759 -7.691 1.00 0.00 H new ATOM 0 HA MET A 42 -3.257 2.307 -6.911 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.089 4.254 -8.869 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.221 2.674 -9.615 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.360 2.014 -7.281 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.642 3.739 -7.166 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.822 4.100 -8.936 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.153 3.839 -7.308 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.393 5.017 -8.404 1.00 0.00 H new ATOM 581 N ASN A 43 -1.707 2.006 -9.812 1.00 0.00 N ATOM 582 CA ASN A 43 -0.998 1.067 -10.664 1.00 0.00 C ATOM 583 C ASN A 43 -0.105 0.174 -9.800 1.00 0.00 C ATOM 584 O ASN A 43 -0.207 -1.050 -9.854 1.00 0.00 O ATOM 585 CB ASN A 43 -0.104 1.800 -11.667 1.00 0.00 C ATOM 586 CG ASN A 43 -0.273 1.225 -13.075 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.007 0.063 -13.334 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.728 2.101 -13.966 1.00 0.00 N ATOM 0 H ASN A 43 -1.757 2.958 -10.175 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.738 0.477 -11.204 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.351 2.862 -11.672 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.938 1.717 -11.359 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.874 1.815 -14.934 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.931 3.059 -13.681 1.00 0.00 H new ATOM 595 N TRP A 44 0.751 0.822 -9.023 1.00 0.00 N ATOM 596 CA TRP A 44 1.661 0.102 -8.149 1.00 0.00 C ATOM 597 C TRP A 44 0.845 -0.922 -7.357 1.00 0.00 C ATOM 598 O TRP A 44 1.254 -2.074 -7.219 1.00 0.00 O ATOM 599 CB TRP A 44 2.440 1.068 -7.253 1.00 0.00 C ATOM 600 CG TRP A 44 3.419 0.380 -6.300 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.752 0.293 -6.408 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.086 -0.319 -5.082 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.300 -0.408 -5.352 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.254 -0.791 -4.521 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.838 -0.543 -4.474 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.291 -1.518 -3.325 1.00 0.00 C ATOM 607 CZ3 TRP A 44 1.892 -1.272 -3.280 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.060 -1.754 -2.702 1.00 0.00 C ATOM 0 H TRP A 44 0.833 1.838 -8.981 1.00 0.00 H new ATOM 0 HA TRP A 44 2.415 -0.428 -8.730 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.992 1.766 -7.882 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.732 1.656 -6.668 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.325 0.718 -7.219 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.290 -0.608 -5.208 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.911 -0.181 -4.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.219 -1.877 -2.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.960 -1.474 -2.772 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.018 -2.308 -1.776 1.00 0.00 H new ATOM 619 N VAL A 45 -0.294 -0.465 -6.858 1.00 0.00 N ATOM 620 CA VAL A 45 -1.170 -1.326 -6.083 1.00 0.00 C ATOM 621 C VAL A 45 -1.714 -2.436 -6.985 1.00 0.00 C ATOM 622 O VAL A 45 -1.635 -3.615 -6.642 1.00 0.00 O ATOM 623 CB VAL A 45 -2.274 -0.495 -5.426 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.170 -1.370 -4.546 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.683 0.666 -4.624 1.00 0.00 C ATOM 0 H VAL A 45 -0.630 0.491 -6.976 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.618 -1.805 -5.274 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.892 -0.074 -6.219 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.946 -0.754 -4.091 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.633 -2.146 -5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.570 -1.834 -3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.489 1.240 -4.168 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.030 0.274 -3.844 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.108 1.312 -5.288 1.00 0.00 H new ATOM 635 N MET A 46 -2.254 -2.020 -8.121 1.00 0.00 N ATOM 636 CA MET A 46 -2.811 -2.965 -9.075 1.00 0.00 C ATOM 637 C MET A 46 -1.831 -4.107 -9.351 1.00 0.00 C ATOM 638 O MET A 46 -2.242 -5.208 -9.715 1.00 0.00 O ATOM 639 CB MET A 46 -3.132 -2.240 -10.384 1.00 0.00 C ATOM 640 CG MET A 46 -4.164 -1.134 -10.159 1.00 0.00 C ATOM 641 SD MET A 46 -5.639 -1.817 -9.421 1.00 0.00 S ATOM 642 CE MET A 46 -5.983 -0.564 -8.197 1.00 0.00 C ATOM 0 H MET A 46 -2.318 -1.042 -8.403 1.00 0.00 H new ATOM 0 HA MET A 46 -3.722 -3.387 -8.650 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.220 -1.812 -10.800 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.512 -2.953 -11.115 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.747 -0.362 -9.512 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.410 -0.656 -11.107 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.055 -1.027 -7.213 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.179 0.172 -8.194 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.925 -0.071 -8.436 1.00 0.00 H new ATOM 652 N SER A 47 -0.554 -3.806 -9.167 1.00 0.00 N ATOM 653 CA SER A 47 0.488 -4.794 -9.392 1.00 0.00 C ATOM 654 C SER A 47 0.742 -5.587 -8.108 1.00 0.00 C ATOM 655 O SER A 47 0.508 -6.794 -8.063 1.00 0.00 O ATOM 656 CB SER A 47 1.780 -4.132 -9.872 1.00 0.00 C ATOM 657 OG SER A 47 2.392 -4.862 -10.932 1.00 0.00 O ATOM 0 H SER A 47 -0.217 -2.892 -8.865 1.00 0.00 H new ATOM 0 HA SER A 47 0.151 -5.476 -10.172 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.565 -3.118 -10.208 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.477 -4.051 -9.038 1.00 0.00 H new ATOM 0 HG SER A 47 3.213 -4.406 -11.212 1.00 0.00 H new ATOM 663 N HIS A 48 1.219 -4.876 -7.097 1.00 0.00 N ATOM 664 CA HIS A 48 1.509 -5.499 -5.816 1.00 0.00 C ATOM 665 C HIS A 48 0.328 -6.375 -5.393 1.00 0.00 C ATOM 666 O HIS A 48 0.519 -7.495 -4.921 1.00 0.00 O ATOM 667 CB HIS A 48 1.869 -4.443 -4.768 1.00 0.00 C ATOM 668 CG HIS A 48 3.322 -4.033 -4.785 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.218 -4.408 -3.798 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.025 -3.279 -5.677 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.404 -3.895 -4.094 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.282 -3.196 -5.259 1.00 0.00 N ATOM 0 H HIS A 48 1.412 -3.875 -7.138 1.00 0.00 H new ATOM 0 HA HIS A 48 2.381 -6.146 -5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.251 -3.560 -4.929 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.622 -4.828 -3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.626 -2.826 -6.573 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.308 -4.010 -3.515 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.033 -2.693 -5.731 1.00 0.00 H new ATOM 680 N MET A 49 -0.867 -5.832 -5.577 1.00 0.00 N ATOM 681 CA MET A 49 -2.078 -6.550 -5.220 1.00 0.00 C ATOM 682 C MET A 49 -2.105 -7.936 -5.867 1.00 0.00 C ATOM 683 O MET A 49 -2.842 -8.817 -5.427 1.00 0.00 O ATOM 684 CB MET A 49 -3.300 -5.750 -5.676 1.00 0.00 C ATOM 685 CG MET A 49 -3.549 -5.936 -7.174 1.00 0.00 C ATOM 686 SD MET A 49 -4.587 -7.362 -7.448 1.00 0.00 S ATOM 687 CE MET A 49 -4.558 -7.429 -9.231 1.00 0.00 C ATOM 0 H MET A 49 -1.022 -4.903 -5.969 1.00 0.00 H new ATOM 0 HA MET A 49 -2.098 -6.675 -4.137 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.178 -6.070 -5.115 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.149 -4.693 -5.457 1.00 0.00 H new ATOM 0 HG2 MET A 49 -4.024 -5.046 -7.585 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.600 -6.061 -7.696 1.00 0.00 H new ATOM 0 HE1 MET A 49 -5.162 -8.269 -9.573 1.00 0.00 H new ATOM 0 HE2 MET A 49 -4.963 -6.502 -9.637 1.00 0.00 H new ATOM 0 HE3 MET A 49 -3.531 -7.557 -9.574 1.00 0.00 H new ATOM 697 N ASP A 50 -1.291 -8.086 -6.903 1.00 0.00 N ATOM 698 CA ASP A 50 -1.212 -9.350 -7.615 1.00 0.00 C ATOM 699 C ASP A 50 -0.756 -10.446 -6.651 1.00 0.00 C ATOM 700 O ASP A 50 -1.121 -11.610 -6.810 1.00 0.00 O ATOM 701 CB ASP A 50 -0.200 -9.275 -8.759 1.00 0.00 C ATOM 702 CG ASP A 50 -0.073 -10.550 -9.596 1.00 0.00 C ATOM 703 OD1 ASP A 50 -1.123 -11.193 -9.812 1.00 0.00 O ATOM 704 OD2 ASP A 50 1.070 -10.852 -10.001 1.00 0.00 O ATOM 0 H ASP A 50 -0.681 -7.353 -7.266 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.199 -9.571 -8.021 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.479 -8.453 -9.418 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.778 -9.032 -8.343 1.00 0.00 H new ATOM 709 N ASP A 51 0.037 -10.036 -5.671 1.00 0.00 N ATOM 710 CA ASP A 51 0.547 -10.969 -4.681 1.00 0.00 C ATOM 711 C ASP A 51 -0.266 -10.834 -3.392 1.00 0.00 C ATOM 712 O ASP A 51 -0.745 -9.748 -3.067 1.00 0.00 O ATOM 713 CB ASP A 51 2.011 -10.674 -4.350 1.00 0.00 C ATOM 714 CG ASP A 51 2.468 -9.246 -4.654 1.00 0.00 C ATOM 715 OD1 ASP A 51 2.887 -9.018 -5.810 1.00 0.00 O ATOM 716 OD2 ASP A 51 2.389 -8.415 -3.724 1.00 0.00 O ATOM 0 H ASP A 51 0.338 -9.070 -5.542 1.00 0.00 H new ATOM 0 HA ASP A 51 0.466 -11.975 -5.092 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.176 -10.874 -3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.641 -11.367 -4.908 1.00 0.00 H new ATOM 721 N PRO A 52 -0.400 -11.980 -2.673 1.00 0.00 N ATOM 722 CA PRO A 52 -1.146 -12.000 -1.427 1.00 0.00 C ATOM 723 C PRO A 52 -0.347 -11.345 -0.299 1.00 0.00 C ATOM 724 O PRO A 52 -0.868 -11.136 0.796 1.00 0.00 O ATOM 725 CB PRO A 52 -1.444 -13.468 -1.170 1.00 0.00 C ATOM 726 CG PRO A 52 -0.462 -14.249 -2.027 1.00 0.00 C ATOM 727 CD PRO A 52 0.154 -13.284 -3.027 1.00 0.00 C ATOM 0 HA PRO A 52 -2.070 -11.424 -1.480 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.322 -13.712 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.473 -13.710 -1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.312 -14.700 -1.406 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -0.970 -15.062 -2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.242 -13.284 -2.959 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.101 -13.558 -4.051 1.00 0.00 H new ATOM 735 N ASP A 53 0.906 -11.040 -0.604 1.00 0.00 N ATOM 736 CA ASP A 53 1.783 -10.414 0.371 1.00 0.00 C ATOM 737 C ASP A 53 1.712 -8.894 0.212 1.00 0.00 C ATOM 738 O ASP A 53 2.670 -8.188 0.523 1.00 0.00 O ATOM 739 CB ASP A 53 3.236 -10.844 0.161 1.00 0.00 C ATOM 740 CG ASP A 53 3.449 -12.351 0.007 1.00 0.00 C ATOM 741 OD1 ASP A 53 2.516 -13.097 0.376 1.00 0.00 O ATOM 742 OD2 ASP A 53 4.540 -12.724 -0.477 1.00 0.00 O ATOM 0 H ASP A 53 1.335 -11.215 -1.513 1.00 0.00 H new ATOM 0 HA ASP A 53 1.456 -10.721 1.365 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.622 -10.345 -0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.829 -10.493 1.006 1.00 0.00 H new ATOM 747 N PHE A 54 0.567 -8.435 -0.272 1.00 0.00 N ATOM 748 CA PHE A 54 0.358 -7.011 -0.476 1.00 0.00 C ATOM 749 C PHE A 54 -0.310 -6.375 0.744 1.00 0.00 C ATOM 750 O PHE A 54 -0.125 -5.188 1.009 1.00 0.00 O ATOM 751 CB PHE A 54 -0.568 -6.864 -1.685 1.00 0.00 C ATOM 752 CG PHE A 54 -1.341 -5.544 -1.719 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.703 -4.390 -2.051 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.667 -5.525 -1.417 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.421 -3.165 -2.083 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.385 -4.300 -1.449 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.747 -3.146 -1.781 1.00 0.00 C ATOM 0 H PHE A 54 -0.225 -9.024 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 54 1.315 -6.513 -0.633 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.024 -6.950 -2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.279 -7.690 -1.688 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.350 -4.405 -2.290 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.174 -6.441 -1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.914 -2.249 -2.347 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.438 -4.285 -1.210 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.293 -2.215 -1.805 1.00 0.00 H new ATOM 767 N ALA A 55 -1.074 -7.192 1.454 1.00 0.00 N ATOM 768 CA ALA A 55 -1.771 -6.724 2.640 1.00 0.00 C ATOM 769 C ALA A 55 -0.824 -6.783 3.840 1.00 0.00 C ATOM 770 O ALA A 55 -1.236 -6.543 4.973 1.00 0.00 O ATOM 771 CB ALA A 55 -3.035 -7.559 2.853 1.00 0.00 C ATOM 0 H ALA A 55 -1.226 -8.176 1.231 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.083 -5.687 2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.558 -7.208 3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.688 -7.459 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.762 -8.606 2.983 1.00 0.00 H new ATOM 777 N ASN A 56 0.428 -7.105 3.549 1.00 0.00 N ATOM 778 CA ASN A 56 1.437 -7.199 4.591 1.00 0.00 C ATOM 779 C ASN A 56 1.903 -5.792 4.973 1.00 0.00 C ATOM 780 O ASN A 56 1.544 -4.816 4.316 1.00 0.00 O ATOM 781 CB ASN A 56 2.657 -7.985 4.106 1.00 0.00 C ATOM 782 CG ASN A 56 2.733 -9.354 4.786 1.00 0.00 C ATOM 783 OD1 ASN A 56 2.062 -9.626 5.767 1.00 0.00 O ATOM 784 ND2 ASN A 56 3.587 -10.196 4.211 1.00 0.00 N ATOM 0 H ASN A 56 0.767 -7.304 2.608 1.00 0.00 H new ATOM 0 HA ASN A 56 0.993 -7.711 5.445 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.605 -8.114 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.565 -7.420 4.316 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.711 -11.135 4.590 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.118 -9.903 3.391 1.00 0.00 H new ATOM 791 N PRO A 57 2.715 -5.732 6.062 1.00 0.00 N ATOM 792 CA PRO A 57 3.233 -4.461 6.539 1.00 0.00 C ATOM 793 C PRO A 57 4.354 -3.950 5.632 1.00 0.00 C ATOM 794 O PRO A 57 4.679 -4.580 4.627 1.00 0.00 O ATOM 795 CB PRO A 57 3.697 -4.734 7.961 1.00 0.00 C ATOM 796 CG PRO A 57 3.851 -6.243 8.066 1.00 0.00 C ATOM 797 CD PRO A 57 3.160 -6.867 6.865 1.00 0.00 C ATOM 0 HA PRO A 57 2.484 -3.669 6.524 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.641 -4.230 8.168 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.972 -4.364 8.686 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.905 -6.519 8.085 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.409 -6.608 8.993 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.842 -7.506 6.304 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.319 -7.489 7.171 1.00 0.00 H new