USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 424 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 36 ASN : amide:sc= -0.107 K(o=-0.51,f=-16!) USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= -0.401 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -37:sc= -2.52! USER MOD Single : A 23 CYS SG : rot -170:sc= -0.576 USER MOD Single : A 27 THR OG1 : rot -41:sc= 0.445 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.55 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 36:sc= 0.375 USER MOD Single : A 43 MET CE :methyl -161:sc= -1.48 (180deg=-3.12!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -1.03 K(o=-1,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 120 N PRO A 11 -5.739 -10.349 -6.203 1.00 0.00 N ATOM 121 CA PRO A 11 -6.872 -9.926 -5.375 1.00 0.00 C ATOM 122 C PRO A 11 -8.053 -10.886 -5.475 1.00 0.00 C ATOM 123 O PRO A 11 -8.241 -11.551 -6.494 1.00 0.00 O ATOM 124 CB PRO A 11 -7.244 -8.559 -5.954 1.00 0.00 C ATOM 125 CG PRO A 11 -6.766 -8.602 -7.364 1.00 0.00 C ATOM 126 CD PRO A 11 -5.530 -9.457 -7.356 1.00 0.00 C ATOM 0 HA PRO A 11 -6.615 -9.900 -4.316 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.319 -8.388 -5.906 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.767 -7.751 -5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.527 -9.022 -8.021 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.545 -7.600 -7.732 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.424 -10.018 -8.284 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.627 -8.857 -7.241 1.00 0.00 H new ATOM 134 N VAL A 12 -8.847 -10.953 -4.411 1.00 0.00 N ATOM 135 CA VAL A 12 -10.011 -11.830 -4.380 1.00 0.00 C ATOM 136 C VAL A 12 -11.287 -11.063 -4.710 1.00 0.00 C ATOM 137 O VAL A 12 -12.135 -11.543 -5.462 1.00 0.00 O ATOM 138 CB VAL A 12 -10.171 -12.502 -3.003 1.00 0.00 C ATOM 139 CG1 VAL A 12 -8.975 -13.393 -2.702 1.00 0.00 C ATOM 140 CG2 VAL A 12 -10.352 -11.453 -1.916 1.00 0.00 C ATOM 0 H VAL A 12 -8.705 -10.410 -3.559 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.847 -12.599 -5.135 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.064 -13.127 -3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.105 -13.859 -1.725 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.896 -14.167 -3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -8.065 -12.792 -2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.464 -11.946 -0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.480 -10.800 -1.892 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.243 -10.861 -2.126 1.00 0.00 H new ATOM 150 N ALA A 13 -11.416 -9.869 -4.142 1.00 0.00 N ATOM 151 CA ALA A 13 -12.587 -9.033 -4.377 1.00 0.00 C ATOM 152 C ALA A 13 -12.191 -7.572 -4.557 1.00 0.00 C ATOM 153 O ALA A 13 -11.174 -7.123 -4.027 1.00 0.00 O ATOM 154 CB ALA A 13 -13.577 -9.178 -3.231 1.00 0.00 C ATOM 0 H ALA A 13 -10.724 -9.458 -3.515 1.00 0.00 H new ATOM 0 HA ALA A 13 -13.064 -9.368 -5.298 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -14.447 -8.548 -3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -13.893 -10.218 -3.152 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -13.102 -8.871 -2.299 1.00 0.00 H new ATOM 160 N THR A 14 -13.002 -6.832 -5.307 1.00 0.00 N ATOM 161 CA THR A 14 -12.735 -5.421 -5.558 1.00 0.00 C ATOM 162 C THR A 14 -14.024 -4.607 -5.544 1.00 0.00 C ATOM 163 O THR A 14 -15.000 -4.960 -6.205 1.00 0.00 O ATOM 164 CB THR A 14 -12.026 -5.215 -6.910 1.00 0.00 C ATOM 165 OG1 THR A 14 -10.917 -6.113 -7.024 1.00 0.00 O ATOM 166 CG2 THR A 14 -11.541 -3.780 -7.053 1.00 0.00 C ATOM 0 H THR A 14 -13.849 -7.186 -5.751 1.00 0.00 H new ATOM 0 HA THR A 14 -12.081 -5.076 -4.757 1.00 0.00 H new ATOM 0 HB THR A 14 -12.742 -5.421 -7.706 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.473 -5.976 -7.887 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.044 -3.658 -8.015 1.00 0.00 H new ATOM 0 HG22 THR A 14 -12.392 -3.101 -6.996 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.840 -3.551 -6.251 1.00 0.00 H new ATOM 174 N ALA A 15 -14.021 -3.516 -4.785 1.00 0.00 N ATOM 175 CA ALA A 15 -15.189 -2.650 -4.687 1.00 0.00 C ATOM 176 C ALA A 15 -14.785 -1.180 -4.686 1.00 0.00 C ATOM 177 O ALA A 15 -13.931 -0.746 -3.913 1.00 0.00 O ATOM 178 CB ALA A 15 -15.987 -2.980 -3.434 1.00 0.00 C ATOM 0 H ALA A 15 -13.222 -3.211 -4.229 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.815 -2.827 -5.561 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.857 -2.326 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -16.316 -4.018 -3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.360 -2.833 -2.554 1.00 0.00 H new ATOM 184 N PRO A 16 -15.411 -0.393 -5.574 1.00 0.00 N ATOM 185 CA PRO A 16 -15.132 1.041 -5.696 1.00 0.00 C ATOM 186 C PRO A 16 -15.633 1.833 -4.493 1.00 0.00 C ATOM 187 O PRO A 16 -16.757 1.634 -4.031 1.00 0.00 O ATOM 188 CB PRO A 16 -15.896 1.446 -6.958 1.00 0.00 C ATOM 189 CG PRO A 16 -16.994 0.445 -7.074 1.00 0.00 C ATOM 190 CD PRO A 16 -16.439 -0.842 -6.527 1.00 0.00 C ATOM 0 HA PRO A 16 -14.062 1.245 -5.746 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.291 2.459 -6.874 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.249 1.428 -7.835 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -17.872 0.762 -6.511 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -17.306 0.326 -8.112 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -17.210 -1.435 -6.036 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -16.013 -1.463 -7.315 1.00 0.00 H new ATOM 198 N ILE A 17 -14.793 2.732 -3.990 1.00 0.00 N ATOM 199 CA ILE A 17 -15.152 3.555 -2.842 1.00 0.00 C ATOM 200 C ILE A 17 -16.020 4.736 -3.262 1.00 0.00 C ATOM 201 O ILE A 17 -15.733 5.433 -4.236 1.00 0.00 O ATOM 202 CB ILE A 17 -13.902 4.083 -2.115 1.00 0.00 C ATOM 203 CG1 ILE A 17 -13.125 2.926 -1.484 1.00 0.00 C ATOM 204 CG2 ILE A 17 -14.296 5.103 -1.057 1.00 0.00 C ATOM 205 CD1 ILE A 17 -12.186 3.360 -0.380 1.00 0.00 C ATOM 0 H ILE A 17 -13.859 2.909 -4.360 1.00 0.00 H new ATOM 0 HA ILE A 17 -15.716 2.918 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.257 4.574 -2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.832 2.199 -1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.551 2.419 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.401 5.467 -0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.811 5.939 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -14.959 4.635 -0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.669 2.488 0.021 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -11.456 4.064 -0.779 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.756 3.841 0.415 1.00 0.00 H new ATOM 217 N PRO A 18 -17.106 4.970 -2.511 1.00 0.00 N ATOM 218 CA PRO A 18 -18.037 6.069 -2.785 1.00 0.00 C ATOM 219 C PRO A 18 -17.423 7.434 -2.495 1.00 0.00 C ATOM 220 O PRO A 18 -16.859 7.658 -1.425 1.00 0.00 O ATOM 221 CB PRO A 18 -19.202 5.793 -1.831 1.00 0.00 C ATOM 222 CG PRO A 18 -18.601 5.007 -0.717 1.00 0.00 C ATOM 223 CD PRO A 18 -17.509 4.179 -1.336 1.00 0.00 C ATOM 0 HA PRO A 18 -18.327 6.105 -3.835 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -19.644 6.721 -1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -19.996 5.234 -2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -18.202 5.666 0.054 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -19.348 4.373 -0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -16.678 4.031 -0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -17.867 3.190 -1.621 1.00 0.00 H new ATOM 231 N GLY A 19 -17.536 8.345 -3.457 1.00 0.00 N ATOM 232 CA GLY A 19 -16.987 9.677 -3.286 1.00 0.00 C ATOM 233 C GLY A 19 -15.547 9.775 -3.748 1.00 0.00 C ATOM 234 O GLY A 19 -15.188 10.683 -4.499 1.00 0.00 O ATOM 0 H GLY A 19 -17.998 8.184 -4.352 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -17.593 10.391 -3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -17.048 9.959 -2.235 1.00 0.00 H new ATOM 238 N THR A 20 -14.718 8.839 -3.297 1.00 0.00 N ATOM 239 CA THR A 20 -13.308 8.825 -3.666 1.00 0.00 C ATOM 240 C THR A 20 -13.047 7.846 -4.805 1.00 0.00 C ATOM 241 O THR A 20 -13.690 6.802 -4.917 1.00 0.00 O ATOM 242 CB THR A 20 -12.417 8.449 -2.467 1.00 0.00 C ATOM 243 OG1 THR A 20 -12.221 7.031 -2.429 1.00 0.00 O ATOM 244 CG2 THR A 20 -13.042 8.915 -1.161 1.00 0.00 C ATOM 0 H THR A 20 -14.999 8.081 -2.675 1.00 0.00 H new ATOM 0 HA THR A 20 -13.057 9.834 -3.993 1.00 0.00 H new ATOM 0 HB THR A 20 -11.454 8.946 -2.588 1.00 0.00 H new ATOM 0 HG1 THR A 20 -13.046 6.579 -2.704 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.395 8.638 -0.329 1.00 0.00 H new ATOM 0 HG22 THR A 20 -13.163 9.998 -1.182 1.00 0.00 H new ATOM 0 HG23 THR A 20 -14.016 8.443 -1.035 1.00 0.00 H new ATOM 252 N PRO A 21 -12.083 8.189 -5.672 1.00 0.00 N ATOM 253 CA PRO A 21 -11.715 7.352 -6.818 1.00 0.00 C ATOM 254 C PRO A 21 -11.014 6.066 -6.395 1.00 0.00 C ATOM 255 O PRO A 21 -10.642 5.246 -7.235 1.00 0.00 O ATOM 256 CB PRO A 21 -10.760 8.244 -7.616 1.00 0.00 C ATOM 257 CG PRO A 21 -10.188 9.182 -6.610 1.00 0.00 C ATOM 258 CD PRO A 21 -11.276 9.419 -5.599 1.00 0.00 C ATOM 0 HA PRO A 21 -12.589 7.027 -7.383 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.979 7.656 -8.098 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.286 8.782 -8.404 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.303 8.756 -6.138 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.880 10.117 -7.079 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.869 9.574 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.866 10.302 -5.843 1.00 0.00 H new ATOM 266 N TRP A 22 -10.837 5.895 -5.090 1.00 0.00 N ATOM 267 CA TRP A 22 -10.181 4.707 -4.556 1.00 0.00 C ATOM 268 C TRP A 22 -11.101 3.494 -4.637 1.00 0.00 C ATOM 269 O TRP A 22 -12.323 3.634 -4.696 1.00 0.00 O ATOM 270 CB TRP A 22 -9.755 4.943 -3.106 1.00 0.00 C ATOM 271 CG TRP A 22 -8.596 5.884 -2.973 1.00 0.00 C ATOM 272 CD1 TRP A 22 -8.654 7.230 -2.749 1.00 0.00 C ATOM 273 CD2 TRP A 22 -7.206 5.550 -3.059 1.00 0.00 C ATOM 274 NE1 TRP A 22 -7.385 7.752 -2.690 1.00 0.00 N ATOM 275 CE2 TRP A 22 -6.479 6.742 -2.876 1.00 0.00 C ATOM 276 CE3 TRP A 22 -6.505 4.359 -3.271 1.00 0.00 C ATOM 277 CZ2 TRP A 22 -5.087 6.776 -2.900 1.00 0.00 C ATOM 278 CZ3 TRP A 22 -5.124 4.395 -3.295 1.00 0.00 C ATOM 279 CH2 TRP A 22 -4.427 5.596 -3.110 1.00 0.00 C ATOM 0 H TRP A 22 -11.139 6.564 -4.382 1.00 0.00 H new ATOM 0 HA TRP A 22 -9.296 4.509 -5.160 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -10.602 5.340 -2.546 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -9.492 3.988 -2.652 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -9.564 7.800 -2.635 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.155 8.733 -2.533 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -7.033 3.428 -3.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -4.548 7.701 -2.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.572 3.481 -3.459 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.347 5.590 -3.134 1.00 0.00 H new ATOM 290 N CYS A 23 -10.507 2.306 -4.641 1.00 0.00 N ATOM 291 CA CYS A 23 -11.275 1.068 -4.716 1.00 0.00 C ATOM 292 C CYS A 23 -10.709 0.019 -3.765 1.00 0.00 C ATOM 293 O CYS A 23 -9.582 -0.447 -3.937 1.00 0.00 O ATOM 294 CB CYS A 23 -11.275 0.529 -6.147 1.00 0.00 C ATOM 295 SG CYS A 23 -11.869 1.711 -7.380 1.00 0.00 S ATOM 0 H CYS A 23 -9.497 2.174 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.300 1.287 -4.418 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.262 0.225 -6.409 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.897 -0.365 -6.187 1.00 0.00 H new ATOM 0 HG CYS A 23 -12.031 1.105 -8.519 1.00 0.00 H new ATOM 301 N VAL A 24 -11.497 -0.348 -2.759 1.00 0.00 N ATOM 302 CA VAL A 24 -11.074 -1.342 -1.780 1.00 0.00 C ATOM 303 C VAL A 24 -10.861 -2.703 -2.434 1.00 0.00 C ATOM 304 O VAL A 24 -11.809 -3.335 -2.899 1.00 0.00 O ATOM 305 CB VAL A 24 -12.105 -1.486 -0.645 1.00 0.00 C ATOM 306 CG1 VAL A 24 -11.617 -2.480 0.398 1.00 0.00 C ATOM 307 CG2 VAL A 24 -12.392 -0.133 -0.011 1.00 0.00 C ATOM 0 H VAL A 24 -12.432 0.028 -2.601 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.130 -0.992 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 24 -13.034 -1.868 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.359 -2.568 1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.468 -3.454 -0.069 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -10.674 -2.132 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.123 -0.254 0.789 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -11.470 0.280 0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -12.789 0.546 -0.766 1.00 0.00 H new ATOM 317 N VAL A 25 -9.609 -3.148 -2.466 1.00 0.00 N ATOM 318 CA VAL A 25 -9.271 -4.435 -3.062 1.00 0.00 C ATOM 319 C VAL A 25 -8.771 -5.415 -2.007 1.00 0.00 C ATOM 320 O VAL A 25 -7.899 -5.086 -1.203 1.00 0.00 O ATOM 321 CB VAL A 25 -8.197 -4.283 -4.155 1.00 0.00 C ATOM 322 CG1 VAL A 25 -7.913 -5.623 -4.816 1.00 0.00 C ATOM 323 CG2 VAL A 25 -8.629 -3.252 -5.186 1.00 0.00 C ATOM 0 H VAL A 25 -8.812 -2.637 -2.086 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.184 -4.824 -3.512 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.276 -3.933 -3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.152 -5.495 -5.585 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.557 -6.330 -4.067 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.827 -6.006 -5.270 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.858 -3.157 -5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.563 -3.570 -5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.776 -2.289 -4.698 1.00 0.00 H new ATOM 333 N TRP A 26 -9.330 -6.620 -2.015 1.00 0.00 N ATOM 334 CA TRP A 26 -8.940 -7.650 -1.058 1.00 0.00 C ATOM 335 C TRP A 26 -8.038 -8.689 -1.713 1.00 0.00 C ATOM 336 O TRP A 26 -7.984 -8.796 -2.939 1.00 0.00 O ATOM 337 CB TRP A 26 -10.180 -8.328 -0.474 1.00 0.00 C ATOM 338 CG TRP A 26 -10.974 -7.437 0.432 1.00 0.00 C ATOM 339 CD1 TRP A 26 -10.856 -7.334 1.789 1.00 0.00 C ATOM 340 CD2 TRP A 26 -12.009 -6.526 0.047 1.00 0.00 C ATOM 341 NE1 TRP A 26 -11.755 -6.413 2.271 1.00 0.00 N ATOM 342 CE2 TRP A 26 -12.474 -5.903 1.222 1.00 0.00 C ATOM 343 CE3 TRP A 26 -12.588 -6.175 -1.175 1.00 0.00 C ATOM 344 CZ2 TRP A 26 -13.489 -4.950 1.207 1.00 0.00 C ATOM 345 CZ3 TRP A 26 -13.595 -5.229 -1.188 1.00 0.00 C ATOM 346 CH2 TRP A 26 -14.038 -4.625 -0.004 1.00 0.00 C ATOM 0 H TRP A 26 -10.054 -6.908 -2.673 1.00 0.00 H new ATOM 0 HA TRP A 26 -8.384 -7.170 -0.253 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -10.819 -8.666 -1.290 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -9.873 -9.216 0.079 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -10.159 -7.894 2.394 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -11.869 -6.152 3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.254 -6.635 -2.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -13.831 -4.484 2.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -14.049 -4.950 -2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -14.827 -3.889 -0.048 1.00 0.00 H new ATOM 357 N THR A 27 -7.328 -9.455 -0.890 1.00 0.00 N ATOM 358 CA THR A 27 -6.427 -10.485 -1.390 1.00 0.00 C ATOM 359 C THR A 27 -6.730 -11.837 -0.754 1.00 0.00 C ATOM 360 O THR A 27 -7.642 -11.959 0.063 1.00 0.00 O ATOM 361 CB THR A 27 -4.955 -10.122 -1.121 1.00 0.00 C ATOM 362 OG1 THR A 27 -4.774 -9.802 0.262 1.00 0.00 O ATOM 363 CG2 THR A 27 -4.522 -8.944 -1.981 1.00 0.00 C ATOM 0 H THR A 27 -7.360 -9.381 0.127 1.00 0.00 H new ATOM 0 HA THR A 27 -6.587 -10.549 -2.466 1.00 0.00 H new ATOM 0 HB THR A 27 -4.339 -10.984 -1.377 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.531 -9.264 0.575 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.479 -8.706 -1.773 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.633 -9.202 -3.034 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.144 -8.079 -1.752 1.00 0.00 H new ATOM 371 N GLY A 28 -5.958 -12.851 -1.133 1.00 0.00 N ATOM 372 CA GLY A 28 -6.160 -14.181 -0.588 1.00 0.00 C ATOM 373 C GLY A 28 -5.562 -14.337 0.796 1.00 0.00 C ATOM 374 O GLY A 28 -5.932 -15.246 1.540 1.00 0.00 O ATOM 0 H GLY A 28 -5.197 -12.775 -1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.228 -14.394 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.715 -14.916 -1.258 1.00 0.00 H new ATOM 378 N ASP A 29 -4.635 -13.451 1.142 1.00 0.00 N ATOM 379 CA ASP A 29 -3.984 -13.494 2.446 1.00 0.00 C ATOM 380 C ASP A 29 -4.738 -12.637 3.459 1.00 0.00 C ATOM 381 O ASP A 29 -4.135 -11.859 4.197 1.00 0.00 O ATOM 382 CB ASP A 29 -2.536 -13.018 2.333 1.00 0.00 C ATOM 383 CG ASP A 29 -1.629 -13.671 3.358 1.00 0.00 C ATOM 384 OD1 ASP A 29 -1.771 -14.891 3.583 1.00 0.00 O ATOM 385 OD2 ASP A 29 -0.780 -12.962 3.937 1.00 0.00 O ATOM 0 H ASP A 29 -4.317 -12.694 0.537 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.992 -14.527 2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.163 -13.234 1.332 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.502 -11.936 2.459 1.00 0.00 H new ATOM 390 N GLU A 30 -6.058 -12.785 3.486 1.00 0.00 N ATOM 391 CA GLU A 30 -6.893 -12.022 4.407 1.00 0.00 C ATOM 392 C GLU A 30 -6.388 -10.588 4.538 1.00 0.00 C ATOM 393 O GLU A 30 -6.390 -10.016 5.628 1.00 0.00 O ATOM 394 CB GLU A 30 -6.919 -12.693 5.781 1.00 0.00 C ATOM 395 CG GLU A 30 -7.899 -13.850 5.875 1.00 0.00 C ATOM 396 CD GLU A 30 -7.817 -14.578 7.203 1.00 0.00 C ATOM 397 OE1 GLU A 30 -6.691 -14.913 7.626 1.00 0.00 O ATOM 398 OE2 GLU A 30 -8.878 -14.814 7.818 1.00 0.00 O ATOM 0 H GLU A 30 -6.573 -13.426 2.882 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.905 -11.997 4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.919 -13.055 6.018 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.175 -11.949 6.535 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.913 -13.475 5.732 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.703 -14.554 5.066 1.00 0.00 H new ATOM 405 N ARG A 31 -5.956 -10.014 3.419 1.00 0.00 N ATOM 406 CA ARG A 31 -5.447 -8.649 3.409 1.00 0.00 C ATOM 407 C ARG A 31 -6.208 -7.792 2.401 1.00 0.00 C ATOM 408 O ARG A 31 -6.804 -8.309 1.457 1.00 0.00 O ATOM 409 CB ARG A 31 -3.954 -8.641 3.076 1.00 0.00 C ATOM 410 CG ARG A 31 -3.056 -8.742 4.299 1.00 0.00 C ATOM 411 CD ARG A 31 -3.014 -7.432 5.069 1.00 0.00 C ATOM 412 NE ARG A 31 -2.168 -7.522 6.256 1.00 0.00 N ATOM 413 CZ ARG A 31 -2.094 -6.569 7.179 1.00 0.00 C ATOM 414 NH1 ARG A 31 -2.811 -5.462 7.053 1.00 0.00 N ATOM 415 NH2 ARG A 31 -1.301 -6.724 8.231 1.00 0.00 N ATOM 0 H ARG A 31 -5.949 -10.474 2.509 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.593 -8.227 4.403 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.736 -9.472 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.716 -7.725 2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.416 -9.537 4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.047 -9.016 3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.642 -6.641 4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.025 -7.153 5.365 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.603 -8.362 6.383 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.422 -5.339 6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.752 -4.732 7.763 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.748 -7.575 8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.244 -5.992 8.939 1.00 0.00 H new ATOM 429 N VAL A 32 -6.183 -6.479 2.610 1.00 0.00 N ATOM 430 CA VAL A 32 -6.870 -5.551 1.720 1.00 0.00 C ATOM 431 C VAL A 32 -6.054 -4.279 1.517 1.00 0.00 C ATOM 432 O VAL A 32 -5.479 -3.740 2.463 1.00 0.00 O ATOM 433 CB VAL A 32 -8.260 -5.174 2.266 1.00 0.00 C ATOM 434 CG1 VAL A 32 -8.145 -4.602 3.671 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.949 -4.189 1.335 1.00 0.00 C ATOM 0 H VAL A 32 -5.695 -6.035 3.387 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.990 -6.060 0.763 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.868 -6.077 2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.137 -4.341 4.040 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.696 -5.345 4.331 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.520 -3.709 3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.930 -3.934 1.737 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.345 -3.285 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.067 -4.641 0.350 1.00 0.00 H new ATOM 445 N PHE A 33 -6.009 -3.803 0.278 1.00 0.00 N ATOM 446 CA PHE A 33 -5.263 -2.594 -0.050 1.00 0.00 C ATOM 447 C PHE A 33 -6.137 -1.608 -0.821 1.00 0.00 C ATOM 448 O PHE A 33 -7.225 -1.954 -1.281 1.00 0.00 O ATOM 449 CB PHE A 33 -4.021 -2.942 -0.872 1.00 0.00 C ATOM 450 CG PHE A 33 -4.338 -3.494 -2.233 1.00 0.00 C ATOM 451 CD1 PHE A 33 -4.651 -4.834 -2.396 1.00 0.00 C ATOM 452 CD2 PHE A 33 -4.321 -2.673 -3.349 1.00 0.00 C ATOM 453 CE1 PHE A 33 -4.944 -5.345 -3.647 1.00 0.00 C ATOM 454 CE2 PHE A 33 -4.613 -3.178 -4.602 1.00 0.00 C ATOM 455 CZ PHE A 33 -4.924 -4.516 -4.751 1.00 0.00 C ATOM 0 H PHE A 33 -6.480 -4.236 -0.516 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.952 -2.125 0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -3.408 -2.048 -0.985 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.424 -3.671 -0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -4.666 -5.487 -1.536 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.077 -1.627 -3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -5.188 -6.391 -3.760 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.598 -2.527 -5.464 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.151 -4.913 -5.729 1.00 0.00 H new ATOM 465 N PHE A 34 -5.652 -0.378 -0.957 1.00 0.00 N ATOM 466 CA PHE A 34 -6.388 0.659 -1.671 1.00 0.00 C ATOM 467 C PHE A 34 -5.842 0.839 -3.084 1.00 0.00 C ATOM 468 O PHE A 34 -4.637 0.994 -3.281 1.00 0.00 O ATOM 469 CB PHE A 34 -6.311 1.984 -0.909 1.00 0.00 C ATOM 470 CG PHE A 34 -6.645 1.858 0.549 1.00 0.00 C ATOM 471 CD1 PHE A 34 -5.725 1.331 1.442 1.00 0.00 C ATOM 472 CD2 PHE A 34 -7.879 2.267 1.028 1.00 0.00 C ATOM 473 CE1 PHE A 34 -6.031 1.213 2.784 1.00 0.00 C ATOM 474 CE2 PHE A 34 -8.191 2.152 2.370 1.00 0.00 C ATOM 475 CZ PHE A 34 -7.265 1.625 3.249 1.00 0.00 C ATOM 0 H PHE A 34 -4.753 -0.075 -0.582 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.430 0.348 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -5.306 2.393 -1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -6.993 2.699 -1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.758 1.009 1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -8.606 2.681 0.345 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.306 0.799 3.469 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -9.157 2.474 2.730 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.505 1.535 4.298 1.00 0.00 H new ATOM 485 N TYR A 35 -6.738 0.816 -4.065 1.00 0.00 N ATOM 486 CA TYR A 35 -6.347 0.973 -5.461 1.00 0.00 C ATOM 487 C TYR A 35 -6.998 2.210 -6.073 1.00 0.00 C ATOM 488 O TYR A 35 -8.060 2.647 -5.633 1.00 0.00 O ATOM 489 CB TYR A 35 -6.734 -0.270 -6.263 1.00 0.00 C ATOM 490 CG TYR A 35 -6.638 -0.079 -7.760 1.00 0.00 C ATOM 491 CD1 TYR A 35 -5.422 0.213 -8.367 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.763 -0.189 -8.568 1.00 0.00 C ATOM 493 CE1 TYR A 35 -5.330 0.390 -9.734 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.680 -0.015 -9.936 1.00 0.00 C ATOM 495 CZ TYR A 35 -6.462 0.274 -10.514 1.00 0.00 C ATOM 496 OH TYR A 35 -6.375 0.449 -11.876 1.00 0.00 O ATOM 0 H TYR A 35 -7.740 0.690 -3.919 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.265 1.099 -5.497 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.089 -1.098 -5.969 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.754 -0.555 -6.006 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.534 0.303 -7.759 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.719 -0.414 -8.119 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.378 0.618 -10.189 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.564 -0.105 -10.549 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.261 0.333 -12.278 1.00 0.00 H new ATOM 506 N ASN A 36 -6.352 2.768 -7.091 1.00 0.00 N ATOM 507 CA ASN A 36 -6.867 3.954 -7.765 1.00 0.00 C ATOM 508 C ASN A 36 -6.778 3.801 -9.281 1.00 0.00 C ATOM 509 O ASN A 36 -5.734 4.030 -9.892 1.00 0.00 O ATOM 510 CB ASN A 36 -6.091 5.196 -7.321 1.00 0.00 C ATOM 511 CG ASN A 36 -6.752 6.483 -7.773 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.010 6.677 -8.961 1.00 0.00 O ATOM 513 ND2 ASN A 36 -7.030 7.371 -6.825 1.00 0.00 N ATOM 0 H ASN A 36 -5.471 2.418 -7.467 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.915 4.070 -7.490 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.004 5.198 -6.234 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.078 5.151 -7.722 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.475 8.256 -7.070 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.798 7.168 -5.853 1.00 0.00 H new ATOM 520 N PRO A 37 -7.898 3.404 -9.902 1.00 0.00 N ATOM 521 CA PRO A 37 -7.973 3.213 -11.354 1.00 0.00 C ATOM 522 C PRO A 37 -7.898 4.531 -12.117 1.00 0.00 C ATOM 523 O PRO A 37 -7.871 4.547 -13.348 1.00 0.00 O ATOM 524 CB PRO A 37 -9.340 2.555 -11.555 1.00 0.00 C ATOM 525 CG PRO A 37 -10.147 2.990 -10.380 1.00 0.00 C ATOM 526 CD PRO A 37 -9.179 3.114 -9.236 1.00 0.00 C ATOM 0 HA PRO A 37 -7.140 2.620 -11.731 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.799 2.874 -12.491 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.254 1.469 -11.596 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.642 3.941 -10.577 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.928 2.265 -10.153 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.466 3.913 -8.552 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.129 2.196 -8.651 1.00 0.00 H new ATOM 534 N THR A 38 -7.866 5.636 -11.379 1.00 0.00 N ATOM 535 CA THR A 38 -7.795 6.959 -11.986 1.00 0.00 C ATOM 536 C THR A 38 -6.351 7.431 -12.110 1.00 0.00 C ATOM 537 O THR A 38 -5.982 8.086 -13.085 1.00 0.00 O ATOM 538 CB THR A 38 -8.594 7.994 -11.172 1.00 0.00 C ATOM 539 OG1 THR A 38 -9.898 7.483 -10.875 1.00 0.00 O ATOM 540 CG2 THR A 38 -8.718 9.304 -11.936 1.00 0.00 C ATOM 0 H THR A 38 -7.888 5.641 -10.359 1.00 0.00 H new ATOM 0 HA THR A 38 -8.233 6.874 -12.981 1.00 0.00 H new ATOM 0 HB THR A 38 -8.059 8.184 -10.242 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.399 8.146 -10.356 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.286 10.020 -11.342 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.724 9.705 -12.134 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.233 9.127 -12.880 1.00 0.00 H new ATOM 548 N THR A 39 -5.536 7.093 -11.116 1.00 0.00 N ATOM 549 CA THR A 39 -4.131 7.483 -11.113 1.00 0.00 C ATOM 550 C THR A 39 -3.222 6.261 -11.056 1.00 0.00 C ATOM 551 O THR A 39 -2.041 6.370 -10.725 1.00 0.00 O ATOM 552 CB THR A 39 -3.807 8.407 -9.924 1.00 0.00 C ATOM 553 OG1 THR A 39 -3.840 7.662 -8.701 1.00 0.00 O ATOM 554 CG2 THR A 39 -4.797 9.559 -9.848 1.00 0.00 C ATOM 0 H THR A 39 -5.825 6.550 -10.302 1.00 0.00 H new ATOM 0 HA THR A 39 -3.951 8.023 -12.042 1.00 0.00 H new ATOM 0 HB THR A 39 -2.808 8.817 -10.073 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.631 8.256 -7.950 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.548 10.198 -9.001 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.749 10.142 -10.768 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.805 9.165 -9.721 1.00 0.00 H new ATOM 562 N ARG A 40 -3.778 5.099 -11.380 1.00 0.00 N ATOM 563 CA ARG A 40 -3.017 3.856 -11.365 1.00 0.00 C ATOM 564 C ARG A 40 -2.150 3.765 -10.112 1.00 0.00 C ATOM 565 O ARG A 40 -1.059 3.194 -10.139 1.00 0.00 O ATOM 566 CB ARG A 40 -2.138 3.756 -12.614 1.00 0.00 C ATOM 567 CG ARG A 40 -2.909 3.908 -13.915 1.00 0.00 C ATOM 568 CD ARG A 40 -2.084 3.454 -15.108 1.00 0.00 C ATOM 569 NE ARG A 40 -0.859 4.236 -15.256 1.00 0.00 N ATOM 570 CZ ARG A 40 -0.048 4.141 -16.304 1.00 0.00 C ATOM 571 NH1 ARG A 40 -0.331 3.303 -17.291 1.00 0.00 N ATOM 572 NH2 ARG A 40 1.048 4.886 -16.365 1.00 0.00 N ATOM 0 H ARG A 40 -4.754 4.992 -11.656 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.724 3.026 -11.359 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.366 4.524 -12.567 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.629 2.792 -12.614 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.829 3.325 -13.864 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.199 4.950 -14.048 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.830 2.400 -14.993 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.681 3.541 -16.016 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.613 4.891 -14.514 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.173 2.729 -17.247 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.293 3.232 -18.095 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.268 5.532 -15.607 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.670 4.813 -17.170 1.00 0.00 H new ATOM 586 N LEU A 41 -2.643 4.330 -9.016 1.00 0.00 N ATOM 587 CA LEU A 41 -1.915 4.314 -7.752 1.00 0.00 C ATOM 588 C LEU A 41 -2.451 3.224 -6.829 1.00 0.00 C ATOM 589 O LEU A 41 -3.657 3.126 -6.604 1.00 0.00 O ATOM 590 CB LEU A 41 -2.015 5.676 -7.065 1.00 0.00 C ATOM 591 CG LEU A 41 -0.914 6.002 -6.055 1.00 0.00 C ATOM 592 CD1 LEU A 41 -0.944 5.017 -4.897 1.00 0.00 C ATOM 593 CD2 LEU A 41 0.449 5.991 -6.731 1.00 0.00 C ATOM 0 H LEU A 41 -3.545 4.805 -8.977 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.868 4.100 -7.967 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.015 6.449 -7.834 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.977 5.733 -6.555 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.094 7.002 -5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.154 5.264 -4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.911 5.073 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.789 4.006 -5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.221 6.225 -5.998 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.637 5.004 -7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.467 6.736 -7.526 1.00 0.00 H new ATOM 605 N SER A 42 -1.547 2.409 -6.296 1.00 0.00 N ATOM 606 CA SER A 42 -1.929 1.326 -5.398 1.00 0.00 C ATOM 607 C SER A 42 -0.990 1.259 -4.197 1.00 0.00 C ATOM 608 O SER A 42 0.198 0.968 -4.340 1.00 0.00 O ATOM 609 CB SER A 42 -1.919 -0.010 -6.143 1.00 0.00 C ATOM 610 OG SER A 42 -0.662 -0.244 -6.753 1.00 0.00 O ATOM 0 H SER A 42 -0.544 2.478 -6.471 1.00 0.00 H new ATOM 0 HA SER A 42 -2.938 1.525 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.146 -0.819 -5.449 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.701 -0.013 -6.902 1.00 0.00 H new ATOM 0 HG SER A 42 0.051 0.107 -6.179 1.00 0.00 H new ATOM 616 N MET A 43 -1.531 1.529 -3.014 1.00 0.00 N ATOM 617 CA MET A 43 -0.743 1.499 -1.788 1.00 0.00 C ATOM 618 C MET A 43 -1.193 0.358 -0.881 1.00 0.00 C ATOM 619 O MET A 43 -2.299 -0.163 -1.026 1.00 0.00 O ATOM 620 CB MET A 43 -0.861 2.832 -1.047 1.00 0.00 C ATOM 621 CG MET A 43 -0.880 4.040 -1.969 1.00 0.00 C ATOM 622 SD MET A 43 -0.304 5.543 -1.157 1.00 0.00 S ATOM 623 CE MET A 43 -0.958 5.307 0.494 1.00 0.00 C ATOM 0 H MET A 43 -2.513 1.771 -2.878 1.00 0.00 H new ATOM 0 HA MET A 43 0.300 1.334 -2.060 1.00 0.00 H new ATOM 0 HB2 MET A 43 -1.773 2.827 -0.450 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.026 2.928 -0.353 1.00 0.00 H new ATOM 0 HG2 MET A 43 -0.254 3.839 -2.838 1.00 0.00 H new ATOM 0 HG3 MET A 43 -1.894 4.196 -2.336 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.989 6.265 1.014 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.966 4.896 0.431 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.318 4.616 1.044 1.00 0.00 H new ATOM 633 N TRP A 44 -0.329 -0.025 0.053 1.00 0.00 N ATOM 634 CA TRP A 44 -0.639 -1.105 0.983 1.00 0.00 C ATOM 635 C TRP A 44 -1.319 -0.566 2.236 1.00 0.00 C ATOM 636 O TRP A 44 -1.846 -1.330 3.045 1.00 0.00 O ATOM 637 CB TRP A 44 0.637 -1.858 1.364 1.00 0.00 C ATOM 638 CG TRP A 44 0.942 -3.009 0.454 1.00 0.00 C ATOM 639 CD1 TRP A 44 1.885 -3.046 -0.533 1.00 0.00 C ATOM 640 CD2 TRP A 44 0.299 -4.289 0.445 1.00 0.00 C ATOM 641 NE1 TRP A 44 1.868 -4.271 -1.154 1.00 0.00 N ATOM 642 CE2 TRP A 44 0.904 -5.052 -0.572 1.00 0.00 C ATOM 643 CE3 TRP A 44 -0.727 -4.864 1.199 1.00 0.00 C ATOM 644 CZ2 TRP A 44 0.515 -6.359 -0.854 1.00 0.00 C ATOM 645 CZ3 TRP A 44 -1.113 -6.161 0.918 1.00 0.00 C ATOM 646 CH2 TRP A 44 -0.492 -6.897 -0.101 1.00 0.00 C ATOM 0 H TRP A 44 0.591 0.396 0.186 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.325 -1.792 0.488 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.477 -1.163 1.353 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.541 -2.227 2.385 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.547 -2.232 -0.788 1.00 0.00 H new ATOM 0 HE1 TRP A 44 2.475 -4.554 -1.924 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.210 -4.305 1.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 0.991 -6.927 -1.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.906 -6.615 1.493 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.815 -7.909 -0.295 1.00 0.00 H new ATOM 657 N ASP A 45 -1.305 0.753 2.391 1.00 0.00 N ATOM 658 CA ASP A 45 -1.923 1.395 3.546 1.00 0.00 C ATOM 659 C ASP A 45 -2.996 2.386 3.107 1.00 0.00 C ATOM 660 O ASP A 45 -3.145 2.669 1.918 1.00 0.00 O ATOM 661 CB ASP A 45 -0.863 2.109 4.386 1.00 0.00 C ATOM 662 CG ASP A 45 -1.386 2.523 5.748 1.00 0.00 C ATOM 663 OD1 ASP A 45 -1.528 1.642 6.621 1.00 0.00 O ATOM 664 OD2 ASP A 45 -1.655 3.727 5.940 1.00 0.00 O ATOM 0 H ASP A 45 -0.872 1.399 1.731 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.395 0.622 4.152 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.003 1.452 4.515 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.513 2.992 3.851 1.00 0.00 H new ATOM 669 N ARG A 46 -3.741 2.910 4.075 1.00 0.00 N ATOM 670 CA ARG A 46 -4.802 3.868 3.789 1.00 0.00 C ATOM 671 C ARG A 46 -4.239 5.279 3.655 1.00 0.00 C ATOM 672 O ARG A 46 -3.789 5.889 4.626 1.00 0.00 O ATOM 673 CB ARG A 46 -5.862 3.832 4.891 1.00 0.00 C ATOM 674 CG ARG A 46 -7.138 4.576 4.534 1.00 0.00 C ATOM 675 CD ARG A 46 -7.073 6.033 4.967 1.00 0.00 C ATOM 676 NE ARG A 46 -7.310 6.190 6.399 1.00 0.00 N ATOM 677 CZ ARG A 46 -8.520 6.276 6.939 1.00 0.00 C ATOM 678 NH1 ARG A 46 -9.598 6.221 6.169 1.00 0.00 N ATOM 679 NH2 ARG A 46 -8.654 6.418 8.251 1.00 0.00 N ATOM 0 H ARG A 46 -3.629 2.687 5.064 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.264 3.589 2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.107 2.794 5.113 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.443 4.262 5.801 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.303 4.522 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.989 4.091 5.012 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.095 6.443 4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.813 6.609 4.412 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.501 6.236 7.019 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.499 6.112 5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.527 6.287 6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.827 6.461 8.846 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -9.584 6.484 8.664 1.00 0.00 H new ATOM 693 N PRO A 47 -4.263 5.812 2.425 1.00 0.00 N ATOM 694 CA PRO A 47 -3.758 7.158 2.135 1.00 0.00 C ATOM 695 C PRO A 47 -4.641 8.249 2.731 1.00 0.00 C ATOM 696 O PRO A 47 -5.808 8.014 3.045 1.00 0.00 O ATOM 697 CB PRO A 47 -3.785 7.225 0.606 1.00 0.00 C ATOM 698 CG PRO A 47 -4.833 6.247 0.202 1.00 0.00 C ATOM 699 CD PRO A 47 -4.785 5.143 1.221 1.00 0.00 C ATOM 0 HA PRO A 47 -2.771 7.324 2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.026 8.230 0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.816 6.964 0.181 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.817 6.716 0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.642 5.862 -0.800 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.772 4.714 1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.136 4.328 0.901 1.00 0.00 H new ATOM 707 N ASP A 48 -4.078 9.442 2.884 1.00 0.00 N ATOM 708 CA ASP A 48 -4.815 10.570 3.442 1.00 0.00 C ATOM 709 C ASP A 48 -6.078 10.847 2.633 1.00 0.00 C ATOM 710 O ASP A 48 -7.148 11.079 3.195 1.00 0.00 O ATOM 711 CB ASP A 48 -3.931 11.818 3.474 1.00 0.00 C ATOM 712 CG ASP A 48 -3.155 11.945 4.770 1.00 0.00 C ATOM 713 OD1 ASP A 48 -3.737 12.424 5.766 1.00 0.00 O ATOM 714 OD2 ASP A 48 -1.966 11.564 4.789 1.00 0.00 O ATOM 0 H ASP A 48 -3.113 9.653 2.629 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.106 10.314 4.461 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.233 11.787 2.638 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.552 12.703 3.338 1.00 0.00 H new ATOM 719 N ASP A 49 -5.945 10.821 1.311 1.00 0.00 N ATOM 720 CA ASP A 49 -7.076 11.070 0.424 1.00 0.00 C ATOM 721 C ASP A 49 -8.349 10.437 0.977 1.00 0.00 C ATOM 722 O ASP A 49 -9.455 10.918 0.725 1.00 0.00 O ATOM 723 CB ASP A 49 -6.785 10.522 -0.974 1.00 0.00 C ATOM 724 CG ASP A 49 -5.996 11.497 -1.825 1.00 0.00 C ATOM 725 OD1 ASP A 49 -6.396 12.678 -1.900 1.00 0.00 O ATOM 726 OD2 ASP A 49 -4.978 11.080 -2.416 1.00 0.00 O ATOM 0 H ASP A 49 -5.066 10.630 0.830 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.226 12.148 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.229 9.588 -0.887 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.726 10.288 -1.472 1.00 0.00 H new ATOM 731 N LEU A 50 -8.187 9.355 1.731 1.00 0.00 N ATOM 732 CA LEU A 50 -9.324 8.655 2.319 1.00 0.00 C ATOM 733 C LEU A 50 -9.449 8.973 3.806 1.00 0.00 C ATOM 734 O LEU A 50 -10.546 8.953 4.364 1.00 0.00 O ATOM 735 CB LEU A 50 -9.177 7.145 2.120 1.00 0.00 C ATOM 736 CG LEU A 50 -9.316 6.642 0.683 1.00 0.00 C ATOM 737 CD1 LEU A 50 -9.063 5.144 0.616 1.00 0.00 C ATOM 738 CD2 LEU A 50 -10.694 6.977 0.131 1.00 0.00 C ATOM 0 H LEU A 50 -7.280 8.944 1.950 1.00 0.00 H new ATOM 0 HA LEU A 50 -10.229 8.996 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.200 6.842 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.925 6.643 2.734 1.00 0.00 H new ATOM 0 HG LEU A 50 -8.569 7.144 0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -9.166 4.803 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -8.055 4.929 0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.787 4.624 1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -10.775 6.611 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -11.458 6.503 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -10.838 8.057 0.143 1.00 0.00 H new ATOM 750 N ILE A 51 -8.319 9.268 4.440 1.00 0.00 N ATOM 751 CA ILE A 51 -8.304 9.594 5.861 1.00 0.00 C ATOM 752 C ILE A 51 -9.321 10.683 6.186 1.00 0.00 C ATOM 753 O ILE A 51 -9.162 11.835 5.785 1.00 0.00 O ATOM 754 CB ILE A 51 -6.908 10.058 6.317 1.00 0.00 C ATOM 755 CG1 ILE A 51 -5.906 8.905 6.219 1.00 0.00 C ATOM 756 CG2 ILE A 51 -6.967 10.597 7.738 1.00 0.00 C ATOM 757 CD1 ILE A 51 -4.499 9.292 6.615 1.00 0.00 C ATOM 0 H ILE A 51 -7.403 9.288 3.993 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.568 8.682 6.397 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.575 10.860 5.659 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.242 8.087 6.856 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.896 8.529 5.196 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -5.973 10.921 8.046 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.653 11.443 7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.318 9.814 8.410 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.843 8.426 6.521 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.143 10.089 5.962 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.494 9.640 7.648 1.00 0.00 H new ATOM 769 N GLY A 52 -10.366 10.310 6.918 1.00 0.00 N ATOM 770 CA GLY A 52 -11.393 11.267 7.287 1.00 0.00 C ATOM 771 C GLY A 52 -12.783 10.804 6.897 1.00 0.00 C ATOM 772 O GLY A 52 -13.770 11.181 7.529 1.00 0.00 O ATOM 0 H GLY A 52 -10.520 9.362 7.262 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.358 11.436 8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.184 12.223 6.807 1.00 0.00 H new ATOM 776 N ARG A 53 -12.862 9.987 5.852 1.00 0.00 N ATOM 777 CA ARG A 53 -14.142 9.475 5.377 1.00 0.00 C ATOM 778 C ARG A 53 -14.527 8.200 6.121 1.00 0.00 C ATOM 779 O ARG A 53 -13.667 7.396 6.482 1.00 0.00 O ATOM 780 CB ARG A 53 -14.079 9.203 3.873 1.00 0.00 C ATOM 781 CG ARG A 53 -13.655 10.410 3.052 1.00 0.00 C ATOM 782 CD ARG A 53 -13.969 10.218 1.577 1.00 0.00 C ATOM 783 NE ARG A 53 -14.230 11.487 0.903 1.00 0.00 N ATOM 784 CZ ARG A 53 -15.398 12.118 0.952 1.00 0.00 C ATOM 785 NH1 ARG A 53 -16.407 11.601 1.640 1.00 0.00 N ATOM 786 NH2 ARG A 53 -15.558 13.270 0.313 1.00 0.00 N ATOM 0 H ARG A 53 -12.055 9.665 5.318 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.903 10.231 5.571 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.381 8.386 3.689 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -15.059 8.868 3.532 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.165 11.300 3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.586 10.580 3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.133 9.715 1.091 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.837 9.567 1.473 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.474 11.912 0.365 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.288 10.716 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.303 12.088 1.676 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.784 13.671 -0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.455 13.754 0.351 1.00 0.00 H new ATOM 800 N ALA A 54 -15.824 8.022 6.346 1.00 0.00 N ATOM 801 CA ALA A 54 -16.324 6.844 7.045 1.00 0.00 C ATOM 802 C ALA A 54 -16.532 5.681 6.081 1.00 0.00 C ATOM 803 O ALA A 54 -16.120 4.554 6.355 1.00 0.00 O ATOM 804 CB ALA A 54 -17.621 7.171 7.770 1.00 0.00 C ATOM 0 H ALA A 54 -16.548 8.678 6.054 1.00 0.00 H new ATOM 0 HA ALA A 54 -15.577 6.543 7.779 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.983 6.282 8.287 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -17.442 7.965 8.495 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -18.368 7.500 7.048 1.00 0.00 H new ATOM 810 N ASP A 55 -17.175 5.962 4.953 1.00 0.00 N ATOM 811 CA ASP A 55 -17.438 4.939 3.948 1.00 0.00 C ATOM 812 C ASP A 55 -16.213 4.053 3.740 1.00 0.00 C ATOM 813 O ASP A 55 -16.288 2.832 3.871 1.00 0.00 O ATOM 814 CB ASP A 55 -17.845 5.587 2.624 1.00 0.00 C ATOM 815 CG ASP A 55 -18.562 6.908 2.822 1.00 0.00 C ATOM 816 OD1 ASP A 55 -17.881 7.917 3.102 1.00 0.00 O ATOM 817 OD2 ASP A 55 -19.804 6.933 2.697 1.00 0.00 O ATOM 0 H ASP A 55 -17.524 6.890 4.712 1.00 0.00 H new ATOM 0 HA ASP A 55 -18.258 4.316 4.306 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -16.957 5.747 2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -18.492 4.905 2.073 1.00 0.00 H new ATOM 822 N VAL A 56 -15.086 4.678 3.414 1.00 0.00 N ATOM 823 CA VAL A 56 -13.845 3.947 3.188 1.00 0.00 C ATOM 824 C VAL A 56 -13.656 2.850 4.229 1.00 0.00 C ATOM 825 O VAL A 56 -13.359 1.704 3.891 1.00 0.00 O ATOM 826 CB VAL A 56 -12.626 4.888 3.222 1.00 0.00 C ATOM 827 CG1 VAL A 56 -12.594 5.674 4.524 1.00 0.00 C ATOM 828 CG2 VAL A 56 -11.339 4.098 3.035 1.00 0.00 C ATOM 0 H VAL A 56 -15.007 5.689 3.301 1.00 0.00 H new ATOM 0 HA VAL A 56 -13.919 3.495 2.199 1.00 0.00 H new ATOM 0 HB VAL A 56 -12.713 5.598 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.726 6.333 4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.503 6.270 4.612 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.530 4.983 5.365 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.488 4.778 3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -11.243 3.365 3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -11.364 3.585 2.074 1.00 0.00 H new ATOM 838 N ASP A 57 -13.830 3.208 5.496 1.00 0.00 N ATOM 839 CA ASP A 57 -13.681 2.253 6.588 1.00 0.00 C ATOM 840 C ASP A 57 -14.787 1.203 6.547 1.00 0.00 C ATOM 841 O ASP A 57 -14.518 0.002 6.519 1.00 0.00 O ATOM 842 CB ASP A 57 -13.698 2.978 7.934 1.00 0.00 C ATOM 843 CG ASP A 57 -12.386 3.675 8.233 1.00 0.00 C ATOM 844 OD1 ASP A 57 -11.329 3.015 8.144 1.00 0.00 O ATOM 845 OD2 ASP A 57 -12.415 4.881 8.557 1.00 0.00 O ATOM 0 H ASP A 57 -14.074 4.153 5.793 1.00 0.00 H new ATOM 0 HA ASP A 57 -12.722 1.749 6.468 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -14.505 3.711 7.938 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -13.914 2.262 8.726 1.00 0.00 H new ATOM 850 N LYS A 58 -16.033 1.664 6.546 1.00 0.00 N ATOM 851 CA LYS A 58 -17.181 0.766 6.509 1.00 0.00 C ATOM 852 C LYS A 58 -16.930 -0.400 5.558 1.00 0.00 C ATOM 853 O LYS A 58 -17.060 -1.563 5.940 1.00 0.00 O ATOM 854 CB LYS A 58 -18.437 1.528 6.078 1.00 0.00 C ATOM 855 CG LYS A 58 -19.708 1.035 6.748 1.00 0.00 C ATOM 856 CD LYS A 58 -20.710 2.161 6.939 1.00 0.00 C ATOM 857 CE LYS A 58 -20.277 3.110 8.046 1.00 0.00 C ATOM 858 NZ LYS A 58 -21.116 4.341 8.081 1.00 0.00 N ATOM 0 H LYS A 58 -16.274 2.655 6.570 1.00 0.00 H new ATOM 0 HA LYS A 58 -17.331 0.368 7.512 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -18.305 2.586 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -18.550 1.444 4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -20.156 0.246 6.144 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -19.464 0.596 7.715 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -20.820 2.714 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -21.688 1.743 7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -20.340 2.600 9.007 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -19.233 3.386 7.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -20.789 4.962 8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -21.036 4.842 7.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -22.109 4.080 8.246 1.00 0.00 H new ATOM 872 N ILE A 59 -16.568 -0.080 4.320 1.00 0.00 N ATOM 873 CA ILE A 59 -16.296 -1.102 3.317 1.00 0.00 C ATOM 874 C ILE A 59 -15.294 -2.128 3.835 1.00 0.00 C ATOM 875 O ILE A 59 -15.599 -3.318 3.924 1.00 0.00 O ATOM 876 CB ILE A 59 -15.753 -0.482 2.016 1.00 0.00 C ATOM 877 CG1 ILE A 59 -16.764 0.509 1.436 1.00 0.00 C ATOM 878 CG2 ILE A 59 -15.432 -1.572 1.004 1.00 0.00 C ATOM 879 CD1 ILE A 59 -16.238 1.283 0.248 1.00 0.00 C ATOM 0 H ILE A 59 -16.456 0.878 3.988 1.00 0.00 H new ATOM 0 HA ILE A 59 -17.243 -1.598 3.106 1.00 0.00 H new ATOM 0 HB ILE A 59 -14.834 0.058 2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -17.662 -0.033 1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -17.060 1.212 2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -15.049 -1.118 0.090 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -14.680 -2.243 1.418 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -16.337 -2.136 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -17.008 1.966 -0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -15.358 1.853 0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -15.969 0.589 -0.548 1.00 0.00 H new ATOM 891 N ILE A 60 -14.099 -1.660 4.177 1.00 0.00 N ATOM 892 CA ILE A 60 -13.053 -2.537 4.689 1.00 0.00 C ATOM 893 C ILE A 60 -13.566 -3.386 5.847 1.00 0.00 C ATOM 894 O ILE A 60 -13.298 -4.585 5.916 1.00 0.00 O ATOM 895 CB ILE A 60 -11.826 -1.734 5.160 1.00 0.00 C ATOM 896 CG1 ILE A 60 -11.114 -1.100 3.963 1.00 0.00 C ATOM 897 CG2 ILE A 60 -10.873 -2.630 5.936 1.00 0.00 C ATOM 898 CD1 ILE A 60 -10.321 0.138 4.318 1.00 0.00 C ATOM 0 H ILE A 60 -13.831 -0.678 4.109 1.00 0.00 H new ATOM 0 HA ILE A 60 -12.757 -3.189 3.867 1.00 0.00 H new ATOM 0 HB ILE A 60 -12.164 -0.937 5.822 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -10.444 -1.836 3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -11.854 -0.843 3.205 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -10.011 -2.048 6.262 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -11.386 -3.039 6.807 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -10.539 -3.446 5.296 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -9.843 0.534 3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.989 0.891 4.736 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.558 -0.117 5.053 1.00 0.00 H new ATOM 910 N GLN A 61 -14.306 -2.755 6.753 1.00 0.00 N ATOM 911 CA GLN A 61 -14.858 -3.453 7.908 1.00 0.00 C ATOM 912 C GLN A 61 -15.633 -4.694 7.475 1.00 0.00 C ATOM 913 O GLN A 61 -15.217 -5.821 7.743 1.00 0.00 O ATOM 914 CB GLN A 61 -15.770 -2.521 8.707 1.00 0.00 C ATOM 915 CG GLN A 61 -15.036 -1.354 9.347 1.00 0.00 C ATOM 916 CD GLN A 61 -15.781 -0.778 10.536 1.00 0.00 C ATOM 917 OE1 GLN A 61 -16.955 -0.421 10.434 1.00 0.00 O ATOM 918 NE2 GLN A 61 -15.100 -0.683 11.672 1.00 0.00 N ATOM 0 H GLN A 61 -14.537 -1.762 6.710 1.00 0.00 H new ATOM 0 HA GLN A 61 -14.028 -3.767 8.541 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -16.547 -2.133 8.048 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -16.271 -3.096 9.486 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -14.047 -1.683 9.667 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -14.886 -0.572 8.603 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -14.128 -0.991 11.711 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.548 -0.302 12.505 1.00 0.00 H new ATOM 927 N GLU A 62 -16.761 -4.477 6.806 1.00 0.00 N ATOM 928 CA GLU A 62 -17.594 -5.579 6.337 1.00 0.00 C ATOM 929 C GLU A 62 -17.493 -5.731 4.822 1.00 0.00 C ATOM 930 O GLU A 62 -18.291 -5.180 4.063 1.00 0.00 O ATOM 931 CB GLU A 62 -19.052 -5.353 6.742 1.00 0.00 C ATOM 932 CG GLU A 62 -20.022 -6.326 6.093 1.00 0.00 C ATOM 933 CD GLU A 62 -21.302 -6.492 6.889 1.00 0.00 C ATOM 934 OE1 GLU A 62 -21.238 -7.044 8.008 1.00 0.00 O ATOM 935 OE2 GLU A 62 -22.367 -6.071 6.393 1.00 0.00 O ATOM 0 H GLU A 62 -17.119 -3.550 6.577 1.00 0.00 H new ATOM 0 HA GLU A 62 -17.233 -6.497 6.801 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -19.137 -5.437 7.825 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -19.340 -4.335 6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -20.265 -5.976 5.090 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -19.538 -7.297 5.983 1.00 0.00 H new ATOM 942 N PRO A 63 -16.489 -6.496 4.371 1.00 0.00 N ATOM 943 CA PRO A 63 -16.259 -6.739 2.943 1.00 0.00 C ATOM 944 C PRO A 63 -17.339 -7.620 2.324 1.00 0.00 C ATOM 945 O PRO A 63 -17.986 -8.419 3.001 1.00 0.00 O ATOM 946 CB PRO A 63 -14.906 -7.455 2.919 1.00 0.00 C ATOM 947 CG PRO A 63 -14.794 -8.100 4.257 1.00 0.00 C ATOM 948 CD PRO A 63 -15.500 -7.184 5.218 1.00 0.00 C ATOM 0 HA PRO A 63 -16.279 -5.816 2.364 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -14.863 -8.194 2.119 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -14.090 -6.753 2.749 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -15.252 -9.089 4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -13.750 -8.233 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -15.979 -7.740 6.024 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -14.810 -6.480 5.682 1.00 0.00 H new ATOM 956 N PRO A 64 -17.539 -7.473 1.006 1.00 0.00 N ATOM 957 CA PRO A 64 -18.540 -8.248 0.266 1.00 0.00 C ATOM 958 C PRO A 64 -18.159 -9.719 0.144 1.00 0.00 C ATOM 959 O PRO A 64 -18.966 -10.605 0.427 1.00 0.00 O ATOM 960 CB PRO A 64 -18.555 -7.583 -1.113 1.00 0.00 C ATOM 961 CG PRO A 64 -17.207 -6.963 -1.249 1.00 0.00 C ATOM 962 CD PRO A 64 -16.804 -6.540 0.136 1.00 0.00 C ATOM 0 HA PRO A 64 -19.509 -8.246 0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -18.737 -8.312 -1.902 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -19.344 -6.834 -1.183 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -16.491 -7.673 -1.664 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -17.237 -6.108 -1.925 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -15.727 -6.618 0.282 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.078 -5.504 0.335 1.00 0.00 H new ATOM 970 N HIS A 65 -16.925 -9.973 -0.279 1.00 0.00 N ATOM 971 CA HIS A 65 -16.437 -11.339 -0.438 1.00 0.00 C ATOM 972 C HIS A 65 -16.831 -12.199 0.759 1.00 0.00 C ATOM 973 O HIS A 65 -16.902 -13.424 0.660 1.00 0.00 O ATOM 974 CB HIS A 65 -14.918 -11.344 -0.606 1.00 0.00 C ATOM 975 CG HIS A 65 -14.172 -11.354 0.693 1.00 0.00 C ATOM 976 ND1 HIS A 65 -13.676 -10.212 1.286 1.00 0.00 N ATOM 977 CD2 HIS A 65 -13.839 -12.377 1.514 1.00 0.00 C ATOM 978 CE1 HIS A 65 -13.070 -10.532 2.415 1.00 0.00 C ATOM 979 NE2 HIS A 65 -13.154 -11.840 2.577 1.00 0.00 N ATOM 0 H HIS A 65 -16.245 -9.252 -0.518 1.00 0.00 H new ATOM 0 HA HIS A 65 -16.895 -11.760 -1.333 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -14.628 -12.218 -1.189 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -14.621 -10.466 -1.179 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -14.069 -13.421 1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -12.588 -9.841 3.091 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.772 -12.366 3.363 1.00 0.00 H new