USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 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 Single : A 11 THR OG1 : rot 180:sc= -0.192! USER MOD Single : A 13 GLN : amide:sc= -3.31! C(o=-3.3!,f=-2.8!) USER MOD Single : A 15 ASN : amide:sc= -17.2! C(o=-17!,f=-22!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.649 K(o=-0.65,f=-0.1) USER MOD Single : A 27 GLN : amide:sc= -0.527 X(o=-0.53,f=-0.049) USER MOD Single : A 29 MET CE :methyl 180:sc= -3.66 (180deg=-3.66) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 163:sc= -1.65! (180deg=-2.94!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.3! C(o=-7.3!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -17.8! C(o=-18!,f=-21!) USER MOD Single : A 80 THR OG1 : rot -20:sc= -4.92! USER MOD Single : A 83 HIS : no HE2:sc= -1.82 X(o=-1.8,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.719 -2.781 -3.352 1.00 0.00 N ATOM 134 CA THR A 11 1.889 -3.244 -2.619 1.00 0.00 C ATOM 135 C THR A 11 3.060 -2.309 -2.887 1.00 0.00 C ATOM 136 O THR A 11 2.868 -1.102 -3.032 1.00 0.00 O ATOM 137 CB THR A 11 2.240 -4.679 -3.019 1.00 0.00 C ATOM 138 OG1 THR A 11 3.543 -5.024 -2.585 1.00 0.00 O ATOM 139 CG2 THR A 11 2.172 -4.924 -4.512 1.00 0.00 C ATOM 0 HA THR A 11 1.668 -3.238 -1.552 1.00 0.00 H new ATOM 0 HB THR A 11 1.487 -5.299 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.743 -5.946 -2.851 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.433 -5.961 -4.723 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.161 -4.724 -4.868 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.873 -4.263 -5.021 1.00 0.00 H new ATOM 147 N LEU A 12 4.266 -2.856 -2.965 1.00 0.00 N ATOM 148 CA LEU A 12 5.440 -2.043 -3.229 1.00 0.00 C ATOM 149 C LEU A 12 6.165 -2.519 -4.473 1.00 0.00 C ATOM 150 O LEU A 12 6.315 -3.720 -4.703 1.00 0.00 O ATOM 151 CB LEU A 12 6.385 -2.056 -2.034 1.00 0.00 C ATOM 152 CG LEU A 12 6.053 -1.031 -0.954 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.564 -1.043 -0.649 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.863 -1.314 0.296 1.00 0.00 C ATOM 0 H LEU A 12 4.454 -3.852 -2.850 1.00 0.00 H new ATOM 0 HA LEU A 12 5.104 -1.020 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.374 -3.051 -1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.400 -1.877 -2.388 1.00 0.00 H new ATOM 0 HG LEU A 12 6.314 -0.037 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.345 -0.306 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.006 -0.799 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.272 -2.033 -0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.620 -0.577 1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.627 -2.312 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.926 -1.256 0.062 1.00 0.00 H new ATOM 166 N GLN A 13 6.604 -1.565 -5.277 1.00 0.00 N ATOM 167 CA GLN A 13 7.308 -1.870 -6.509 1.00 0.00 C ATOM 168 C GLN A 13 8.795 -1.816 -6.312 1.00 0.00 C ATOM 169 O GLN A 13 9.525 -1.235 -7.112 1.00 0.00 O ATOM 170 CB GLN A 13 6.917 -0.898 -7.583 1.00 0.00 C ATOM 171 CG GLN A 13 5.426 -0.825 -7.788 1.00 0.00 C ATOM 172 CD GLN A 13 5.016 -1.171 -9.205 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.823 -0.288 -10.041 1.00 0.00 O ATOM 174 NE2 GLN A 13 4.883 -2.462 -9.484 1.00 0.00 N ATOM 0 H GLN A 13 6.484 -0.568 -5.096 1.00 0.00 H new ATOM 0 HA GLN A 13 7.031 -2.881 -6.808 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.293 0.092 -7.325 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.394 -1.186 -8.519 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.934 -1.507 -7.094 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.079 0.180 -7.548 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.053 -3.160 -8.760 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.611 -2.756 -10.422 1.00 0.00 H new ATOM 183 N GLU A 14 9.212 -2.412 -5.228 1.00 0.00 N ATOM 184 CA GLU A 14 10.621 -2.454 -4.853 1.00 0.00 C ATOM 185 C GLU A 14 11.473 -1.785 -5.906 1.00 0.00 C ATOM 186 O GLU A 14 11.535 -2.213 -7.058 1.00 0.00 O ATOM 187 CB GLU A 14 11.112 -3.873 -4.637 1.00 0.00 C ATOM 188 CG GLU A 14 12.561 -3.947 -4.181 1.00 0.00 C ATOM 189 CD GLU A 14 13.159 -5.327 -4.370 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.995 -6.172 -3.464 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.792 -5.564 -5.421 1.00 0.00 O ATOM 0 H GLU A 14 8.592 -2.886 -4.571 1.00 0.00 H new ATOM 0 HA GLU A 14 10.712 -1.915 -3.910 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.480 -4.359 -3.894 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.002 -4.433 -5.566 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.151 -3.219 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.622 -3.669 -3.129 1.00 0.00 H new ATOM 198 N ASN A 15 12.105 -0.724 -5.488 1.00 0.00 N ATOM 199 CA ASN A 15 12.950 0.068 -6.355 1.00 0.00 C ATOM 200 C ASN A 15 14.044 -0.759 -7.009 1.00 0.00 C ATOM 201 O ASN A 15 15.064 -1.063 -6.388 1.00 0.00 O ATOM 202 CB ASN A 15 13.570 1.214 -5.578 1.00 0.00 C ATOM 203 CG ASN A 15 13.485 2.518 -6.333 1.00 0.00 C ATOM 204 OD1 ASN A 15 14.372 2.860 -7.115 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.411 3.253 -6.103 1.00 0.00 N ATOM 0 H ASN A 15 12.052 -0.377 -4.530 1.00 0.00 H new ATOM 0 HA ASN A 15 12.315 0.460 -7.149 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.064 1.317 -4.618 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.614 0.985 -5.365 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.291 4.145 -6.583 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.702 2.928 -5.446 1.00 0.00 H new ATOM 212 N PRO A 16 13.869 -1.098 -8.296 1.00 0.00 N ATOM 213 CA PRO A 16 14.871 -1.848 -9.047 1.00 0.00 C ATOM 214 C PRO A 16 16.031 -0.937 -9.414 1.00 0.00 C ATOM 215 O PRO A 16 16.903 -1.286 -10.211 1.00 0.00 O ATOM 216 CB PRO A 16 14.111 -2.294 -10.294 1.00 0.00 C ATOM 217 CG PRO A 16 13.092 -1.227 -10.505 1.00 0.00 C ATOM 218 CD PRO A 16 12.706 -0.738 -9.131 1.00 0.00 C ATOM 0 HA PRO A 16 15.299 -2.684 -8.494 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.775 -2.385 -11.153 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.643 -3.268 -10.148 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.498 -0.415 -11.108 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.225 -1.617 -11.038 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.525 0.337 -9.124 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.794 -1.218 -8.776 1.00 0.00 H new ATOM 226 N PHE A 17 16.005 0.245 -8.814 1.00 0.00 N ATOM 227 CA PHE A 17 17.010 1.269 -9.031 1.00 0.00 C ATOM 228 C PHE A 17 17.938 1.382 -7.829 1.00 0.00 C ATOM 229 O PHE A 17 19.152 1.215 -7.940 1.00 0.00 O ATOM 230 CB PHE A 17 16.313 2.612 -9.253 1.00 0.00 C ATOM 231 CG PHE A 17 17.166 3.617 -9.956 1.00 0.00 C ATOM 232 CD1 PHE A 17 18.528 3.417 -10.073 1.00 0.00 C ATOM 233 CD2 PHE A 17 16.605 4.758 -10.502 1.00 0.00 C ATOM 234 CE1 PHE A 17 19.322 4.338 -10.727 1.00 0.00 C ATOM 235 CE2 PHE A 17 17.391 5.684 -11.160 1.00 0.00 C ATOM 236 CZ PHE A 17 18.753 5.473 -11.272 1.00 0.00 C ATOM 0 H PHE A 17 15.276 0.520 -8.156 1.00 0.00 H new ATOM 0 HA PHE A 17 17.603 0.998 -9.904 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.404 2.449 -9.833 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.007 3.018 -8.289 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.976 2.531 -9.648 1.00 0.00 H new ATOM 0 HD2 PHE A 17 15.542 4.926 -10.413 1.00 0.00 H new ATOM 0 HE1 PHE A 17 20.386 4.172 -10.812 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.943 6.570 -11.586 1.00 0.00 H new ATOM 0 HZ PHE A 17 19.371 6.195 -11.785 1.00 0.00 H new ATOM 246 N PHE A 18 17.344 1.688 -6.683 1.00 0.00 N ATOM 247 CA PHE A 18 18.086 1.855 -5.442 1.00 0.00 C ATOM 248 C PHE A 18 18.416 0.516 -4.795 1.00 0.00 C ATOM 249 O PHE A 18 19.074 0.469 -3.755 1.00 0.00 O ATOM 250 CB PHE A 18 17.274 2.722 -4.487 1.00 0.00 C ATOM 251 CG PHE A 18 16.645 3.897 -5.174 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.422 4.756 -5.925 1.00 0.00 C ATOM 253 CD2 PHE A 18 15.284 4.138 -5.081 1.00 0.00 C ATOM 254 CE1 PHE A 18 16.861 5.839 -6.573 1.00 0.00 C ATOM 255 CE2 PHE A 18 14.714 5.220 -5.727 1.00 0.00 C ATOM 256 CZ PHE A 18 15.504 6.071 -6.473 1.00 0.00 C ATOM 0 H PHE A 18 16.338 1.827 -6.588 1.00 0.00 H new ATOM 0 HA PHE A 18 19.034 2.343 -5.670 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.495 2.116 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.921 3.077 -3.685 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.484 4.579 -6.007 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.662 3.475 -4.498 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.482 6.502 -7.156 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.652 5.399 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.061 6.917 -6.978 1.00 0.00 H new ATOM 266 N SER A 19 17.966 -0.570 -5.412 1.00 0.00 N ATOM 267 CA SER A 19 18.232 -1.903 -4.885 1.00 0.00 C ATOM 268 C SER A 19 19.712 -2.053 -4.558 1.00 0.00 C ATOM 269 O SER A 19 20.517 -2.398 -5.422 1.00 0.00 O ATOM 270 CB SER A 19 17.807 -2.972 -5.892 1.00 0.00 C ATOM 271 OG SER A 19 18.239 -4.258 -5.484 1.00 0.00 O ATOM 0 H SER A 19 17.419 -0.555 -6.272 1.00 0.00 H new ATOM 0 HA SER A 19 17.652 -2.035 -3.972 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.722 -2.966 -5.997 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.224 -2.739 -6.872 1.00 0.00 H new ATOM 0 HG SER A 19 17.953 -4.924 -6.144 1.00 0.00 H new ATOM 277 N GLN A 20 20.066 -1.782 -3.306 1.00 0.00 N ATOM 278 CA GLN A 20 21.449 -1.878 -2.869 1.00 0.00 C ATOM 279 C GLN A 20 21.750 -3.263 -2.321 1.00 0.00 C ATOM 280 O GLN A 20 20.841 -4.058 -2.082 1.00 0.00 O ATOM 281 CB GLN A 20 21.740 -0.824 -1.801 1.00 0.00 C ATOM 282 CG GLN A 20 21.978 0.566 -2.363 1.00 0.00 C ATOM 283 CD GLN A 20 23.270 1.175 -1.861 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.965 1.879 -2.594 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.601 0.902 -0.605 1.00 0.00 N ATOM 0 H GLN A 20 19.412 -1.494 -2.578 1.00 0.00 H new ATOM 0 HA GLN A 20 22.090 -1.701 -3.733 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.903 -0.786 -1.104 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.617 -1.130 -1.230 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.001 0.516 -3.452 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.144 1.213 -2.091 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.994 0.314 -0.034 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.462 1.281 -0.211 1.00 0.00 H new ATOM 294 N PRO A 21 23.036 -3.567 -2.106 1.00 0.00 N ATOM 295 CA PRO A 21 23.464 -4.860 -1.573 1.00 0.00 C ATOM 296 C PRO A 21 22.916 -5.094 -0.173 1.00 0.00 C ATOM 297 O PRO A 21 23.669 -5.266 0.784 1.00 0.00 O ATOM 298 CB PRO A 21 24.996 -4.755 -1.544 1.00 0.00 C ATOM 299 CG PRO A 21 25.324 -3.627 -2.462 1.00 0.00 C ATOM 300 CD PRO A 21 24.173 -2.671 -2.355 1.00 0.00 C ATOM 0 HA PRO A 21 23.104 -5.695 -2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 21 25.359 -4.561 -0.535 1.00 0.00 H new ATOM 0 HB3 PRO A 21 25.461 -5.683 -1.877 1.00 0.00 H new ATOM 0 HG2 PRO A 21 26.260 -3.147 -2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 21 25.447 -3.979 -3.486 1.00 0.00 H new ATOM 0 HD2 PRO A 21 24.313 -1.958 -1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 21 24.040 -2.092 -3.269 1.00 0.00 H new ATOM 308 N GLY A 22 21.592 -5.090 -0.064 1.00 0.00 N ATOM 309 CA GLY A 22 20.952 -5.295 1.222 1.00 0.00 C ATOM 310 C GLY A 22 19.768 -4.377 1.444 1.00 0.00 C ATOM 311 O GLY A 22 19.187 -4.364 2.528 1.00 0.00 O ATOM 0 H GLY A 22 20.950 -4.948 -0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.621 -6.331 1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.682 -5.136 2.015 1.00 0.00 H new ATOM 315 N ALA A 23 19.407 -3.602 0.426 1.00 0.00 N ATOM 316 CA ALA A 23 18.288 -2.683 0.549 1.00 0.00 C ATOM 317 C ALA A 23 17.607 -2.442 -0.778 1.00 0.00 C ATOM 318 O ALA A 23 18.083 -1.691 -1.631 1.00 0.00 O ATOM 319 CB ALA A 23 18.755 -1.385 1.173 1.00 0.00 C ATOM 0 H ALA A 23 19.869 -3.593 -0.483 1.00 0.00 H new ATOM 0 HA ALA A 23 17.544 -3.139 1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.912 -0.700 1.263 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.167 -1.584 2.162 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.523 -0.935 0.544 1.00 0.00 H new ATOM 325 N PRO A 24 16.472 -3.112 -0.953 1.00 0.00 N ATOM 326 CA PRO A 24 15.661 -3.049 -2.145 1.00 0.00 C ATOM 327 C PRO A 24 14.519 -2.052 -2.026 1.00 0.00 C ATOM 328 O PRO A 24 13.383 -2.419 -1.737 1.00 0.00 O ATOM 329 CB PRO A 24 15.131 -4.483 -2.234 1.00 0.00 C ATOM 330 CG PRO A 24 15.317 -5.095 -0.872 1.00 0.00 C ATOM 331 CD PRO A 24 15.883 -4.030 0.015 1.00 0.00 C ATOM 0 HA PRO A 24 16.215 -2.713 -3.021 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.080 -4.490 -2.522 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.673 -5.050 -2.991 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.367 -5.458 -0.480 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.989 -5.951 -0.923 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.113 -3.549 0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.627 -4.427 0.706 1.00 0.00 H new ATOM 339 N ILE A 25 14.847 -0.788 -2.243 1.00 0.00 N ATOM 340 CA ILE A 25 13.900 0.300 -2.169 1.00 0.00 C ATOM 341 C ILE A 25 12.558 -0.018 -2.806 1.00 0.00 C ATOM 342 O ILE A 25 12.294 -1.159 -3.172 1.00 0.00 O ATOM 343 CB ILE A 25 14.531 1.540 -2.789 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.704 1.925 -1.925 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.536 2.670 -2.837 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.332 1.848 -0.467 1.00 0.00 C ATOM 0 H ILE A 25 15.794 -0.491 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 25 13.676 0.478 -1.117 1.00 0.00 H new ATOM 0 HB ILE A 25 14.850 1.334 -3.811 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.545 1.262 -2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.028 2.936 -2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.004 3.548 -3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.676 2.373 -3.437 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.207 2.908 -1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.191 2.129 0.143 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.505 2.529 -0.266 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.031 0.830 -0.222 1.00 0.00 H new ATOM 358 N LEU A 26 11.670 0.982 -2.850 1.00 0.00 N ATOM 359 CA LEU A 26 10.321 0.766 -3.342 1.00 0.00 C ATOM 360 C LEU A 26 9.654 1.989 -3.913 1.00 0.00 C ATOM 361 O LEU A 26 10.286 2.977 -4.281 1.00 0.00 O ATOM 362 CB LEU A 26 9.510 0.302 -2.160 1.00 0.00 C ATOM 363 CG LEU A 26 10.383 -0.195 -1.039 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.856 0.246 0.304 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.539 -1.701 -1.104 1.00 0.00 C ATOM 0 H LEU A 26 11.867 1.937 -2.552 1.00 0.00 H new ATOM 0 HA LEU A 26 10.378 0.048 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.890 1.123 -1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.834 -0.494 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 26 11.371 0.249 -1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.509 -0.129 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.828 1.335 0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.850 -0.149 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.174 -2.037 -0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.560 -2.172 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.996 -1.979 -2.054 1.00 0.00 H new ATOM 377 N GLN A 27 8.340 1.872 -3.962 1.00 0.00 N ATOM 378 CA GLN A 27 7.476 2.932 -4.468 1.00 0.00 C ATOM 379 C GLN A 27 6.082 2.400 -4.815 1.00 0.00 C ATOM 380 O GLN A 27 5.664 2.420 -5.972 1.00 0.00 O ATOM 381 CB GLN A 27 8.118 3.594 -5.684 1.00 0.00 C ATOM 382 CG GLN A 27 7.202 4.564 -6.409 1.00 0.00 C ATOM 383 CD GLN A 27 7.937 5.791 -6.916 1.00 0.00 C ATOM 384 OE1 GLN A 27 7.374 6.883 -6.981 1.00 0.00 O ATOM 385 NE2 GLN A 27 9.203 5.615 -7.279 1.00 0.00 N ATOM 0 H GLN A 27 7.837 1.040 -3.653 1.00 0.00 H new ATOM 0 HA GLN A 27 7.356 3.677 -3.681 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.015 4.125 -5.366 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.437 2.820 -6.382 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.731 4.054 -7.249 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.403 4.876 -5.736 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.630 4.691 -7.208 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.748 6.403 -7.628 1.00 0.00 H new ATOM 394 N CYS A 28 5.384 1.932 -3.784 1.00 0.00 N ATOM 395 CA CYS A 28 4.027 1.382 -3.898 1.00 0.00 C ATOM 396 C CYS A 28 3.543 1.239 -5.340 1.00 0.00 C ATOM 397 O CYS A 28 3.432 2.223 -6.071 1.00 0.00 O ATOM 398 CB CYS A 28 3.027 2.255 -3.132 1.00 0.00 C ATOM 399 SG CYS A 28 1.679 1.320 -2.327 1.00 0.00 S ATOM 0 H CYS A 28 5.746 1.922 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 28 4.080 0.382 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.565 2.822 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.591 2.978 -3.821 1.00 0.00 H new ATOM 404 N MET A 29 3.210 0.009 -5.723 1.00 0.00 N ATOM 405 CA MET A 29 2.687 -0.266 -7.058 1.00 0.00 C ATOM 406 C MET A 29 1.324 0.401 -7.230 1.00 0.00 C ATOM 407 O MET A 29 1.194 1.398 -7.940 1.00 0.00 O ATOM 408 CB MET A 29 2.560 -1.778 -7.286 1.00 0.00 C ATOM 409 CG MET A 29 1.385 -2.167 -8.170 1.00 0.00 C ATOM 410 SD MET A 29 1.602 -3.778 -8.955 1.00 0.00 S ATOM 411 CE MET A 29 2.082 -4.781 -7.551 1.00 0.00 C ATOM 0 H MET A 29 3.293 -0.814 -5.126 1.00 0.00 H new ATOM 0 HA MET A 29 3.382 0.140 -7.793 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.481 -2.147 -7.738 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.457 -2.275 -6.321 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.474 -2.180 -7.571 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.249 -1.408 -8.940 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.252 -5.807 -7.878 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.998 -4.383 -7.116 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.288 -4.765 -6.804 1.00 0.00 H new ATOM 894 N VAL A 61 -0.747 5.399 -0.231 1.00 0.00 N ATOM 895 CA VAL A 61 0.285 6.365 0.118 1.00 0.00 C ATOM 896 C VAL A 61 1.167 5.808 1.229 1.00 0.00 C ATOM 897 O VAL A 61 1.331 6.428 2.280 1.00 0.00 O ATOM 898 CB VAL A 61 -0.322 7.706 0.573 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.763 8.638 1.092 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.092 8.360 -0.565 1.00 0.00 C ATOM 0 HA VAL A 61 0.882 6.546 -0.776 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.019 7.507 1.387 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.313 9.579 1.408 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.267 8.174 1.940 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.487 8.830 0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.513 9.306 -0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.418 8.544 -1.402 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.897 7.699 -0.886 1.00 0.00 H new ATOM 910 N ALA A 62 1.725 4.626 0.984 1.00 0.00 N ATOM 911 CA ALA A 62 2.586 3.957 1.952 1.00 0.00 C ATOM 912 C ALA A 62 2.176 4.270 3.392 1.00 0.00 C ATOM 913 O ALA A 62 2.472 5.345 3.914 1.00 0.00 O ATOM 914 CB ALA A 62 4.038 4.336 1.719 1.00 0.00 C ATOM 0 H ALA A 62 1.594 4.109 0.115 1.00 0.00 H new ATOM 0 HA ALA A 62 2.471 2.883 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.668 3.829 2.449 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.335 4.037 0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.154 5.414 1.826 1.00 0.00 H new ATOM 920 N LYS A 63 1.518 3.308 4.038 1.00 0.00 N ATOM 921 CA LYS A 63 1.093 3.457 5.423 1.00 0.00 C ATOM 922 C LYS A 63 2.280 3.881 6.267 1.00 0.00 C ATOM 923 O LYS A 63 2.159 4.672 7.203 1.00 0.00 O ATOM 924 CB LYS A 63 0.540 2.128 5.941 1.00 0.00 C ATOM 925 CG LYS A 63 -0.081 2.215 7.326 1.00 0.00 C ATOM 926 CD LYS A 63 -1.422 2.924 7.290 1.00 0.00 C ATOM 927 CE LYS A 63 -2.434 2.243 8.197 1.00 0.00 C ATOM 928 NZ LYS A 63 -3.097 3.212 9.112 1.00 0.00 N ATOM 0 H LYS A 63 1.268 2.413 3.618 1.00 0.00 H new ATOM 0 HA LYS A 63 0.312 4.215 5.484 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.210 1.760 5.240 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.345 1.394 5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.209 1.212 7.732 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.595 2.746 7.996 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.295 3.962 7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.800 2.939 6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.188 1.743 7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.935 1.472 8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.780 2.709 9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.380 3.671 9.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.595 3.933 8.552 1.00 0.00 H new ATOM 942 N SER A 64 3.430 3.338 5.904 1.00 0.00 N ATOM 943 CA SER A 64 4.683 3.627 6.587 1.00 0.00 C ATOM 944 C SER A 64 5.844 3.514 5.610 1.00 0.00 C ATOM 945 O SER A 64 6.073 2.457 5.033 1.00 0.00 O ATOM 946 CB SER A 64 4.889 2.664 7.757 1.00 0.00 C ATOM 947 OG SER A 64 3.913 2.863 8.763 1.00 0.00 O ATOM 0 H SER A 64 3.523 2.684 5.127 1.00 0.00 H new ATOM 0 HA SER A 64 4.641 4.644 6.977 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.840 1.636 7.398 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.884 2.808 8.179 1.00 0.00 H new ATOM 0 HG SER A 64 4.067 2.233 9.498 1.00 0.00 H new ATOM 953 N TYR A 65 6.559 4.614 5.411 1.00 0.00 N ATOM 954 CA TYR A 65 7.680 4.632 4.477 1.00 0.00 C ATOM 955 C TYR A 65 9.017 4.630 5.185 1.00 0.00 C ATOM 956 O TYR A 65 9.113 4.909 6.380 1.00 0.00 O ATOM 957 CB TYR A 65 7.606 5.869 3.592 1.00 0.00 C ATOM 958 CG TYR A 65 6.991 7.075 4.262 1.00 0.00 C ATOM 959 CD1 TYR A 65 7.444 7.514 5.499 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.962 7.781 3.650 1.00 0.00 C ATOM 961 CE1 TYR A 65 6.889 8.624 6.108 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.404 8.893 4.251 1.00 0.00 C ATOM 963 CZ TYR A 65 5.870 9.309 5.481 1.00 0.00 C ATOM 964 OH TYR A 65 5.317 10.416 6.082 1.00 0.00 O ATOM 0 H TYR A 65 6.385 5.502 5.881 1.00 0.00 H new ATOM 0 HA TYR A 65 7.604 3.724 3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.612 6.125 3.261 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.028 5.629 2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.242 6.980 5.993 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.593 7.455 2.689 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.252 8.953 7.070 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.608 9.433 3.761 1.00 0.00 H new ATOM 0 HH TYR A 65 4.612 10.782 5.508 1.00 0.00 H new ATOM 974 N ASN A 66 10.057 4.361 4.410 1.00 0.00 N ATOM 975 CA ASN A 66 11.413 4.376 4.927 1.00 0.00 C ATOM 976 C ASN A 66 12.257 5.202 3.991 1.00 0.00 C ATOM 977 O ASN A 66 13.467 5.023 3.857 1.00 0.00 O ATOM 978 CB ASN A 66 11.971 2.967 5.075 1.00 0.00 C ATOM 979 CG ASN A 66 12.505 2.692 6.467 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.988 1.839 7.187 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.550 3.416 6.850 1.00 0.00 N ATOM 0 H ASN A 66 9.985 4.130 3.419 1.00 0.00 H new ATOM 0 HA ASN A 66 11.422 4.815 5.925 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.189 2.245 4.841 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.770 2.819 4.348 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.956 3.275 7.775 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.946 4.113 6.219 1.00 0.00 H new ATOM 988 N ARG A 67 11.555 6.111 3.351 1.00 0.00 N ATOM 989 CA ARG A 67 12.121 7.042 2.384 1.00 0.00 C ATOM 990 C ARG A 67 13.637 7.018 2.404 1.00 0.00 C ATOM 991 O ARG A 67 14.279 7.623 3.262 1.00 0.00 O ATOM 992 CB ARG A 67 11.624 8.446 2.675 1.00 0.00 C ATOM 993 CG ARG A 67 11.534 8.718 4.156 1.00 0.00 C ATOM 994 CD ARG A 67 11.229 10.178 4.450 1.00 0.00 C ATOM 995 NE ARG A 67 11.403 10.488 5.865 1.00 0.00 N ATOM 996 CZ ARG A 67 12.566 10.391 6.500 1.00 0.00 C ATOM 997 NH1 ARG A 67 13.654 10.018 5.840 1.00 0.00 N ATOM 998 NH2 ARG A 67 12.644 10.668 7.794 1.00 0.00 N ATOM 0 H ARG A 67 10.551 6.231 3.488 1.00 0.00 H new ATOM 0 HA ARG A 67 11.796 6.733 1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.295 9.171 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.643 8.585 2.221 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.757 8.090 4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.474 8.441 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.884 10.814 3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.206 10.404 4.150 1.00 0.00 H new ATOM 0 HE ARG A 67 10.588 10.796 6.395 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.598 9.805 4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 67 14.546 9.944 6.328 1.00 0.00 H new ATOM 0 HH21 ARG A 67 11.810 10.957 8.305 1.00 0.00 H new ATOM 0 HH22 ARG A 67 13.538 10.593 8.279 1.00 0.00 H new ATOM 1012 N VAL A 68 14.193 6.320 1.439 1.00 0.00 N ATOM 1013 CA VAL A 68 15.634 6.206 1.305 1.00 0.00 C ATOM 1014 C VAL A 68 16.150 7.187 0.273 1.00 0.00 C ATOM 1015 O VAL A 68 16.960 6.831 -0.581 1.00 0.00 O ATOM 1016 CB VAL A 68 16.064 4.783 0.891 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.372 3.733 1.750 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.776 4.543 -0.588 1.00 0.00 C ATOM 0 H VAL A 68 13.665 5.816 0.726 1.00 0.00 H new ATOM 0 HA VAL A 68 16.060 6.429 2.283 1.00 0.00 H new ATOM 0 HB VAL A 68 17.139 4.695 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.692 2.739 1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.636 3.887 2.796 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.292 3.820 1.631 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.086 3.534 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.708 4.657 -0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.328 5.267 -1.188 1.00 0.00 H new ATOM 1028 N THR A 69 15.668 8.419 0.351 1.00 0.00 N ATOM 1029 CA THR A 69 16.074 9.451 -0.591 1.00 0.00 C ATOM 1030 C THR A 69 17.402 9.083 -1.224 1.00 0.00 C ATOM 1031 O THR A 69 18.408 8.913 -0.533 1.00 0.00 O ATOM 1032 CB THR A 69 16.186 10.811 0.081 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.920 11.265 0.523 1.00 0.00 O ATOM 1034 CG2 THR A 69 16.762 11.864 -0.840 1.00 0.00 C ATOM 0 H THR A 69 14.997 8.727 1.055 1.00 0.00 H new ATOM 0 HA THR A 69 15.306 9.517 -1.361 1.00 0.00 H new ATOM 0 HB THR A 69 16.859 10.671 0.927 1.00 0.00 H new ATOM 0 HG1 THR A 69 15.018 12.140 0.953 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.821 12.816 -0.312 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.760 11.563 -1.158 1.00 0.00 H new ATOM 0 HG23 THR A 69 16.120 11.973 -1.714 1.00 0.00 H new ATOM 1042 N VAL A 70 17.393 8.929 -2.532 1.00 0.00 N ATOM 1043 CA VAL A 70 18.593 8.544 -3.255 1.00 0.00 C ATOM 1044 C VAL A 70 18.921 9.499 -4.381 1.00 0.00 C ATOM 1045 O VAL A 70 18.367 10.594 -4.485 1.00 0.00 O ATOM 1046 CB VAL A 70 18.461 7.133 -3.850 1.00 0.00 C ATOM 1047 CG1 VAL A 70 19.782 6.386 -3.744 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.344 6.362 -3.162 1.00 0.00 C ATOM 0 H VAL A 70 16.569 9.064 -3.118 1.00 0.00 H new ATOM 0 HA VAL A 70 19.398 8.569 -2.521 1.00 0.00 H new ATOM 0 HB VAL A 70 18.205 7.226 -4.906 1.00 0.00 H new ATOM 0 HG11 VAL A 70 19.671 5.389 -4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 70 20.553 6.930 -4.290 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.070 6.303 -2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.267 5.366 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.563 6.276 -2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 70 16.400 6.891 -3.297 1.00 0.00 H new ATOM 1058 N MET A 71 19.839 9.056 -5.220 1.00 0.00 N ATOM 1059 CA MET A 71 20.285 9.832 -6.359 1.00 0.00 C ATOM 1060 C MET A 71 20.402 11.303 -6.002 1.00 0.00 C ATOM 1061 O MET A 71 20.971 11.663 -4.970 1.00 0.00 O ATOM 1062 CB MET A 71 19.326 9.661 -7.531 1.00 0.00 C ATOM 1063 CG MET A 71 18.756 8.269 -7.642 1.00 0.00 C ATOM 1064 SD MET A 71 19.386 7.364 -9.070 1.00 0.00 S ATOM 1065 CE MET A 71 21.021 8.076 -9.243 1.00 0.00 C ATOM 0 H MET A 71 20.295 8.148 -5.130 1.00 0.00 H new ATOM 0 HA MET A 71 21.270 9.465 -6.648 1.00 0.00 H new ATOM 0 HB2 MET A 71 18.507 10.373 -7.428 1.00 0.00 H new ATOM 0 HB3 MET A 71 19.847 9.907 -8.456 1.00 0.00 H new ATOM 0 HG2 MET A 71 18.989 7.713 -6.734 1.00 0.00 H new ATOM 0 HG3 MET A 71 17.670 8.331 -7.708 1.00 0.00 H new ATOM 0 HE1 MET A 71 21.635 7.429 -9.870 1.00 0.00 H new ATOM 0 HE2 MET A 71 20.942 9.060 -9.705 1.00 0.00 H new ATOM 0 HE3 MET A 71 21.482 8.173 -8.260 1.00 0.00 H new ATOM 1075 N GLY A 72 19.856 12.148 -6.863 1.00 0.00 N ATOM 1076 CA GLY A 72 19.900 13.569 -6.632 1.00 0.00 C ATOM 1077 C GLY A 72 18.862 14.032 -5.628 1.00 0.00 C ATOM 1078 O GLY A 72 18.521 15.214 -5.583 1.00 0.00 O ATOM 0 H GLY A 72 19.381 11.869 -7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 72 20.892 13.844 -6.275 1.00 0.00 H new ATOM 0 HA3 GLY A 72 19.744 14.091 -7.576 1.00 0.00 H new ATOM 1082 N GLY A 73 18.357 13.103 -4.820 1.00 0.00 N ATOM 1083 CA GLY A 73 17.359 13.448 -3.828 1.00 0.00 C ATOM 1084 C GLY A 73 16.007 12.827 -4.120 1.00 0.00 C ATOM 1085 O GLY A 73 14.974 13.476 -3.956 1.00 0.00 O ATOM 0 H GLY A 73 18.623 12.118 -4.836 1.00 0.00 H new ATOM 0 HA2 GLY A 73 17.700 13.121 -2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 73 17.255 14.532 -3.785 1.00 0.00 H new ATOM 1089 N PHE A 74 16.007 11.565 -4.547 1.00 0.00 N ATOM 1090 CA PHE A 74 14.760 10.869 -4.847 1.00 0.00 C ATOM 1091 C PHE A 74 14.027 10.536 -3.554 1.00 0.00 C ATOM 1092 O PHE A 74 14.520 10.829 -2.468 1.00 0.00 O ATOM 1093 CB PHE A 74 15.038 9.589 -5.637 1.00 0.00 C ATOM 1094 CG PHE A 74 15.351 9.835 -7.085 1.00 0.00 C ATOM 1095 CD1 PHE A 74 16.247 10.824 -7.455 1.00 0.00 C ATOM 1096 CD2 PHE A 74 14.748 9.076 -8.076 1.00 0.00 C ATOM 1097 CE1 PHE A 74 16.538 11.053 -8.786 1.00 0.00 C ATOM 1098 CE2 PHE A 74 15.036 9.300 -9.409 1.00 0.00 C ATOM 1099 CZ PHE A 74 15.931 10.290 -9.764 1.00 0.00 C ATOM 0 H PHE A 74 16.850 11.009 -4.692 1.00 0.00 H new ATOM 0 HA PHE A 74 14.133 11.522 -5.454 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.874 9.062 -5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.170 8.933 -5.567 1.00 0.00 H new ATOM 0 HD1 PHE A 74 16.724 11.424 -6.694 1.00 0.00 H new ATOM 0 HD2 PHE A 74 14.046 8.302 -7.804 1.00 0.00 H new ATOM 0 HE1 PHE A 74 17.239 11.827 -9.061 1.00 0.00 H new ATOM 0 HE2 PHE A 74 14.562 8.701 -10.172 1.00 0.00 H new ATOM 0 HZ PHE A 74 16.156 10.467 -10.805 1.00 0.00 H new ATOM 1109 N LYS A 75 12.854 9.923 -3.670 1.00 0.00 N ATOM 1110 CA LYS A 75 12.078 9.558 -2.490 1.00 0.00 C ATOM 1111 C LYS A 75 11.141 8.389 -2.778 1.00 0.00 C ATOM 1112 O LYS A 75 10.128 8.537 -3.464 1.00 0.00 O ATOM 1113 CB LYS A 75 11.263 10.749 -1.982 1.00 0.00 C ATOM 1114 CG LYS A 75 12.073 12.019 -1.783 1.00 0.00 C ATOM 1115 CD LYS A 75 11.470 12.897 -0.697 1.00 0.00 C ATOM 1116 CE LYS A 75 11.010 14.238 -1.247 1.00 0.00 C ATOM 1117 NZ LYS A 75 12.158 15.118 -1.604 1.00 0.00 N ATOM 0 H LYS A 75 12.423 9.670 -4.559 1.00 0.00 H new ATOM 0 HA LYS A 75 12.788 9.255 -1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.458 10.952 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.795 10.478 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.098 11.761 -1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.117 12.575 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.625 12.382 -0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.207 13.060 0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 75 10.390 14.075 -2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.386 14.739 -0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 11.801 16.022 -1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.736 15.295 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 12.740 14.652 -2.329 1.00 0.00 H new ATOM 1131 N VAL A 76 11.479 7.234 -2.224 1.00 0.00 N ATOM 1132 CA VAL A 76 10.673 6.026 -2.381 1.00 0.00 C ATOM 1133 C VAL A 76 9.963 5.739 -1.107 1.00 0.00 C ATOM 1134 O VAL A 76 9.486 4.627 -0.880 1.00 0.00 O ATOM 1135 CB VAL A 76 11.561 4.809 -2.692 1.00 0.00 C ATOM 1136 CG1 VAL A 76 12.131 4.931 -4.097 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.673 4.779 -1.648 1.00 0.00 C ATOM 0 H VAL A 76 12.315 7.105 -1.655 1.00 0.00 H new ATOM 0 HA VAL A 76 9.973 6.195 -3.200 1.00 0.00 H new ATOM 0 HB VAL A 76 10.988 3.882 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.759 4.066 -4.311 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.315 4.974 -4.818 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.728 5.840 -4.170 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.326 3.927 -1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 76 13.253 5.700 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.236 4.689 -0.653 1.00 0.00 H new ATOM 1147 N GLU A 77 9.946 6.740 -0.258 1.00 0.00 N ATOM 1148 CA GLU A 77 9.348 6.587 1.056 1.00 0.00 C ATOM 1149 C GLU A 77 9.495 5.129 1.406 1.00 0.00 C ATOM 1150 O GLU A 77 8.571 4.486 1.893 1.00 0.00 O ATOM 1151 CB GLU A 77 7.875 6.997 1.035 1.00 0.00 C ATOM 1152 CG GLU A 77 7.396 7.481 -0.323 1.00 0.00 C ATOM 1153 CD GLU A 77 7.792 8.916 -0.605 1.00 0.00 C ATOM 1154 OE1 GLU A 77 7.575 9.775 0.275 1.00 0.00 O ATOM 1155 OE2 GLU A 77 8.320 9.181 -1.705 1.00 0.00 O ATOM 0 H GLU A 77 10.335 7.664 -0.447 1.00 0.00 H new ATOM 0 HA GLU A 77 9.835 7.225 1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.266 6.147 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.716 7.787 1.769 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.806 6.836 -1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.311 7.391 -0.374 1.00 0.00 H new ATOM 1162 N ASN A 78 10.672 4.614 1.047 1.00 0.00 N ATOM 1163 CA ASN A 78 10.987 3.211 1.188 1.00 0.00 C ATOM 1164 C ASN A 78 9.847 2.529 1.889 1.00 0.00 C ATOM 1165 O ASN A 78 9.930 2.142 3.053 1.00 0.00 O ATOM 1166 CB ASN A 78 12.303 2.949 1.888 1.00 0.00 C ATOM 1167 CG ASN A 78 12.652 1.498 1.690 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.958 1.071 0.580 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.597 0.734 2.757 1.00 0.00 N ATOM 0 H ASN A 78 11.430 5.169 0.650 1.00 0.00 H new ATOM 0 HA ASN A 78 11.116 2.797 0.188 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.086 3.589 1.480 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.223 3.181 2.950 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.814 -0.260 2.684 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.338 1.135 3.658 1.00 0.00 H new ATOM 1174 N HIS A 79 8.758 2.466 1.155 1.00 0.00 N ATOM 1175 CA HIS A 79 7.518 1.922 1.640 1.00 0.00 C ATOM 1176 C HIS A 79 7.686 0.724 2.533 1.00 0.00 C ATOM 1177 O HIS A 79 8.241 -0.308 2.162 1.00 0.00 O ATOM 1178 CB HIS A 79 6.593 1.605 0.482 1.00 0.00 C ATOM 1179 CG HIS A 79 6.210 2.838 -0.236 1.00 0.00 C ATOM 1180 ND1 HIS A 79 5.318 2.897 -1.271 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.652 4.094 -0.037 1.00 0.00 C ATOM 1182 CE1 HIS A 79 5.249 4.173 -1.676 1.00 0.00 C ATOM 1183 NE2 HIS A 79 6.042 4.945 -0.955 1.00 0.00 N ATOM 0 H HIS A 79 8.713 2.797 0.191 1.00 0.00 H new ATOM 0 HA HIS A 79 7.070 2.695 2.265 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.086 0.917 -0.205 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.700 1.102 0.852 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.799 2.112 -1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.366 4.394 0.715 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.627 4.524 -2.486 1.00 0.00 H new ATOM 1191 N THR A 80 7.158 0.890 3.716 1.00 0.00 N ATOM 1192 CA THR A 80 7.175 -0.146 4.726 1.00 0.00 C ATOM 1193 C THR A 80 5.762 -0.692 4.909 1.00 0.00 C ATOM 1194 O THR A 80 5.555 -1.729 5.538 1.00 0.00 O ATOM 1195 CB THR A 80 7.732 0.418 6.027 1.00 0.00 C ATOM 1196 OG1 THR A 80 6.714 1.054 6.780 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.837 1.424 5.781 1.00 0.00 C ATOM 0 H THR A 80 6.700 1.752 4.013 1.00 0.00 H new ATOM 0 HA THR A 80 7.820 -0.967 4.415 1.00 0.00 H new ATOM 0 HB THR A 80 8.136 -0.430 6.580 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.967 1.285 6.190 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.205 1.801 6.735 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.653 0.943 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.449 2.253 5.189 1.00 0.00 H new ATOM 1205 N ALA A 81 4.796 0.022 4.326 1.00 0.00 N ATOM 1206 CA ALA A 81 3.398 -0.362 4.380 1.00 0.00 C ATOM 1207 C ALA A 81 2.588 0.548 3.467 1.00 0.00 C ATOM 1208 O ALA A 81 2.877 1.737 3.370 1.00 0.00 O ATOM 1209 CB ALA A 81 2.880 -0.285 5.808 1.00 0.00 C ATOM 0 H ALA A 81 4.969 0.882 3.805 1.00 0.00 H new ATOM 0 HA ALA A 81 3.295 -1.392 4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.830 -0.576 5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.457 -0.959 6.441 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.981 0.736 6.177 1.00 0.00 H new ATOM 1215 N CYS A 82 1.587 -0.005 2.791 1.00 0.00 N ATOM 1216 CA CYS A 82 0.754 0.787 1.889 1.00 0.00 C ATOM 1217 C CYS A 82 -0.707 0.731 2.324 1.00 0.00 C ATOM 1218 O CYS A 82 -1.167 -0.282 2.852 1.00 0.00 O ATOM 1219 CB CYS A 82 0.906 0.304 0.444 1.00 0.00 C ATOM 1220 SG CYS A 82 2.341 1.021 -0.429 1.00 0.00 S ATOM 0 H CYS A 82 1.333 -0.991 2.848 1.00 0.00 H new ATOM 0 HA CYS A 82 1.088 1.823 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.998 -0.782 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.002 0.548 -0.108 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.430 1.829 2.117 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.834 1.902 2.510 1.00 0.00 C ATOM 1227 C HIS A 83 -3.685 2.600 1.449 1.00 0.00 C ATOM 1228 O HIS A 83 -3.531 3.796 1.204 1.00 0.00 O ATOM 1229 CB HIS A 83 -2.963 2.647 3.838 1.00 0.00 C ATOM 1230 CG HIS A 83 -2.515 4.073 3.760 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -3.215 5.116 4.329 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -1.434 4.628 3.165 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -2.583 6.251 4.087 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -1.500 5.981 3.383 1.00 0.00 N ATOM 0 H HIS A 83 -1.068 2.677 1.681 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.200 0.881 2.618 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.002 2.617 4.165 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.375 2.129 4.596 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -4.085 5.026 4.854 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.663 4.104 2.620 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.899 7.232 4.410 1.00 0.00 H new