USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 321 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 13 THR OG1 : rot -160:sc= -0.19 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -6.73! C(o=-6.7!,f=-3.5!) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0126 (180deg=-0.284) USER MOD Single : A 25 THR OG1 : rot 67:sc= 0.302 USER MOD Single : A 29 SER OG : rot 61:sc= 1.89 USER MOD Single : A 30 ASN : amide:sc= -0.359 K(o=-0.36,f=0.52) USER MOD Single : A 35 LYS NZ :NH3+ -157:sc= -0.16 (180deg=-0.86) USER MOD Single : A 38 HIS : no HD1:sc= -3.48! K(o=-3.5!,f=0.86) USER MOD Single : A 41 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.27) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -7.943 -1.533 -4.056 1.00 0.00 N ATOM 122 CA PRO A 8 -6.525 -1.973 -3.888 1.00 0.00 C ATOM 123 C PRO A 8 -6.018 -2.740 -5.109 1.00 0.00 C ATOM 124 O PRO A 8 -6.806 -3.184 -5.944 1.00 0.00 O ATOM 125 CB PRO A 8 -6.570 -2.873 -2.643 1.00 0.00 C ATOM 126 CG PRO A 8 -7.975 -3.367 -2.574 1.00 0.00 C ATOM 127 CD PRO A 8 -8.843 -2.245 -3.127 1.00 0.00 C ATOM 0 HA PRO A 8 -5.840 -1.132 -3.781 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.865 -3.700 -2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.303 -2.317 -1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.097 -4.279 -3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.254 -3.607 -1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.722 -2.635 -3.640 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.202 -1.588 -2.334 1.00 0.00 H new ATOM 135 N LEU A 9 -4.696 -2.890 -5.209 1.00 0.00 N ATOM 136 CA LEU A 9 -4.093 -3.608 -6.334 1.00 0.00 C ATOM 137 C LEU A 9 -2.956 -4.505 -5.842 1.00 0.00 C ATOM 138 O LEU A 9 -1.955 -4.016 -5.318 1.00 0.00 O ATOM 139 CB LEU A 9 -3.539 -2.595 -7.351 1.00 0.00 C ATOM 140 CG LEU A 9 -3.372 -3.257 -8.732 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.922 -2.203 -9.753 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.323 -4.376 -8.660 1.00 0.00 C ATOM 0 H LEU A 9 -4.027 -2.527 -4.530 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.855 -4.228 -6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.213 -1.742 -7.429 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.579 -2.212 -7.006 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.327 -3.684 -9.038 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.804 -2.671 -10.730 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.672 -1.414 -9.816 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.971 -1.774 -9.438 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.214 -4.836 -9.642 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.366 -3.958 -8.347 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.643 -5.129 -7.940 1.00 0.00 H new ATOM 154 N LEU A 10 -3.105 -5.812 -6.038 1.00 0.00 N ATOM 155 CA LEU A 10 -2.075 -6.772 -5.633 1.00 0.00 C ATOM 156 C LEU A 10 -1.144 -7.020 -6.819 1.00 0.00 C ATOM 157 O LEU A 10 -1.604 -7.265 -7.936 1.00 0.00 O ATOM 158 CB LEU A 10 -2.738 -8.074 -5.167 1.00 0.00 C ATOM 159 CG LEU A 10 -1.712 -8.976 -4.458 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.455 -10.054 -3.666 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.769 -9.638 -5.484 1.00 0.00 C ATOM 0 H LEU A 10 -3.926 -6.233 -6.473 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.491 -6.377 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.562 -7.848 -4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.163 -8.599 -6.022 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.111 -8.368 -3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.734 -10.697 -3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.101 -9.582 -2.926 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.061 -10.653 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.051 -10.271 -4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.353 -10.245 -6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.236 -8.866 -6.039 1.00 0.00 H new ATOM 173 N ILE A 11 0.169 -6.935 -6.583 1.00 0.00 N ATOM 174 CA ILE A 11 1.153 -7.128 -7.653 1.00 0.00 C ATOM 175 C ILE A 11 1.855 -8.468 -7.489 1.00 0.00 C ATOM 176 O ILE A 11 1.941 -9.255 -8.429 1.00 0.00 O ATOM 177 CB ILE A 11 2.177 -5.972 -7.626 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.358 -5.477 -6.188 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.685 -4.804 -8.478 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.536 -4.493 -6.096 1.00 0.00 C ATOM 0 H ILE A 11 0.573 -6.735 -5.668 1.00 0.00 H new ATOM 0 HA ILE A 11 0.642 -7.127 -8.616 1.00 0.00 H new ATOM 0 HB ILE A 11 3.122 -6.342 -8.022 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.444 -4.990 -5.848 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.533 -6.325 -5.526 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.418 -3.998 -8.448 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.552 -5.136 -9.508 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.733 -4.444 -8.087 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.647 -4.154 -5.066 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.452 -4.991 -6.415 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.345 -3.636 -6.742 1.00 0.00 H new ATOM 192 N GLY A 12 2.347 -8.719 -6.284 1.00 0.00 N ATOM 193 CA GLY A 12 3.032 -9.963 -5.998 1.00 0.00 C ATOM 194 C GLY A 12 3.134 -10.189 -4.500 1.00 0.00 C ATOM 195 O GLY A 12 2.422 -9.565 -3.712 1.00 0.00 O ATOM 0 H GLY A 12 2.283 -8.077 -5.494 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.497 -10.793 -6.460 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.030 -9.943 -6.436 1.00 0.00 H new ATOM 199 N THR A 13 4.025 -11.088 -4.113 1.00 0.00 N ATOM 200 CA THR A 13 4.217 -11.400 -2.707 1.00 0.00 C ATOM 201 C THR A 13 5.166 -10.395 -2.073 1.00 0.00 C ATOM 202 O THR A 13 5.895 -9.689 -2.770 1.00 0.00 O ATOM 203 CB THR A 13 4.783 -12.813 -2.552 1.00 0.00 C ATOM 204 OG1 THR A 13 6.176 -12.798 -2.824 1.00 0.00 O ATOM 205 CG2 THR A 13 4.080 -13.756 -3.528 1.00 0.00 C ATOM 0 H THR A 13 4.624 -11.612 -4.750 1.00 0.00 H new ATOM 0 HA THR A 13 3.252 -11.346 -2.204 1.00 0.00 H new ATOM 0 HB THR A 13 4.617 -13.160 -1.532 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.477 -13.706 -3.038 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.484 -14.762 -3.417 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.011 -13.769 -3.316 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.243 -13.411 -4.549 1.00 0.00 H new ATOM 213 N CYS A 14 5.160 -10.344 -0.750 1.00 0.00 N ATOM 214 CA CYS A 14 6.029 -9.427 -0.031 1.00 0.00 C ATOM 215 C CYS A 14 7.477 -9.885 -0.128 1.00 0.00 C ATOM 216 O CYS A 14 8.372 -9.271 0.451 1.00 0.00 O ATOM 217 CB CYS A 14 5.612 -9.359 1.435 1.00 0.00 C ATOM 218 SG CYS A 14 6.567 -8.074 2.281 1.00 0.00 S ATOM 0 H CYS A 14 4.567 -10.923 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 14 5.939 -8.438 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.546 -9.143 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.776 -10.324 1.915 1.00 0.00 H new ATOM 223 N ILE A 15 7.704 -10.967 -0.872 1.00 0.00 N ATOM 224 CA ILE A 15 9.052 -11.496 -1.044 1.00 0.00 C ATOM 225 C ILE A 15 9.697 -10.874 -2.271 1.00 0.00 C ATOM 226 O ILE A 15 10.797 -10.324 -2.200 1.00 0.00 O ATOM 227 CB ILE A 15 8.999 -13.013 -1.204 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.374 -13.627 0.049 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.417 -13.554 -1.388 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.086 -15.108 -0.195 1.00 0.00 C ATOM 0 H ILE A 15 6.977 -11.489 -1.361 1.00 0.00 H new ATOM 0 HA ILE A 15 9.645 -11.250 -0.163 1.00 0.00 H new ATOM 0 HB ILE A 15 8.399 -13.272 -2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.048 -13.512 0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.452 -13.104 0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.381 -14.637 -1.502 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.863 -13.110 -2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 15 11.019 -13.301 -0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.641 -15.544 0.699 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.395 -15.211 -1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.017 -15.626 -0.427 1.00 0.00 H new ATOM 242 N GLU A 16 8.997 -10.950 -3.394 1.00 0.00 N ATOM 243 CA GLU A 16 9.501 -10.375 -4.627 1.00 0.00 C ATOM 244 C GLU A 16 9.465 -8.851 -4.550 1.00 0.00 C ATOM 245 O GLU A 16 10.346 -8.174 -5.079 1.00 0.00 O ATOM 246 CB GLU A 16 8.673 -10.867 -5.817 1.00 0.00 C ATOM 247 CG GLU A 16 7.183 -10.736 -5.502 1.00 0.00 C ATOM 248 CD GLU A 16 6.368 -11.011 -6.760 1.00 0.00 C ATOM 249 OE1 GLU A 16 6.687 -10.434 -7.787 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.438 -11.797 -6.681 1.00 0.00 O ATOM 0 H GLU A 16 8.086 -11.401 -3.474 1.00 0.00 H new ATOM 0 HA GLU A 16 10.534 -10.693 -4.766 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.918 -10.287 -6.707 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.917 -11.906 -6.037 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.904 -11.437 -4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.967 -9.735 -5.128 1.00 0.00 H new ATOM 257 N PHE A 17 8.435 -8.316 -3.880 1.00 0.00 N ATOM 258 CA PHE A 17 8.279 -6.873 -3.728 1.00 0.00 C ATOM 259 C PHE A 17 8.409 -6.470 -2.243 1.00 0.00 C ATOM 260 O PHE A 17 7.486 -6.693 -1.460 1.00 0.00 O ATOM 261 CB PHE A 17 6.911 -6.443 -4.260 1.00 0.00 C ATOM 262 CG PHE A 17 6.863 -6.694 -5.756 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.732 -6.005 -6.612 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.962 -7.627 -6.284 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.700 -6.247 -7.989 1.00 0.00 C ATOM 266 CE2 PHE A 17 5.932 -7.871 -7.663 1.00 0.00 C ATOM 267 CZ PHE A 17 6.803 -7.182 -8.515 1.00 0.00 C ATOM 0 H PHE A 17 7.700 -8.866 -3.436 1.00 0.00 H new ATOM 0 HA PHE A 17 9.064 -6.375 -4.297 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.120 -7.001 -3.759 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.740 -5.387 -4.049 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.428 -5.285 -6.208 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.290 -8.159 -5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.369 -5.711 -8.647 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.237 -8.591 -8.069 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.782 -7.372 -9.578 1.00 0.00 H new ATOM 277 N PRO A 18 9.526 -5.891 -1.840 1.00 0.00 N ATOM 278 CA PRO A 18 9.758 -5.461 -0.425 1.00 0.00 C ATOM 279 C PRO A 18 8.968 -4.210 -0.080 1.00 0.00 C ATOM 280 O PRO A 18 8.256 -3.677 -0.909 1.00 0.00 O ATOM 281 CB PRO A 18 11.266 -5.190 -0.360 1.00 0.00 C ATOM 282 CG PRO A 18 11.658 -4.843 -1.763 1.00 0.00 C ATOM 283 CD PRO A 18 10.684 -5.580 -2.686 1.00 0.00 C ATOM 0 HA PRO A 18 9.432 -6.216 0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.491 -4.373 0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.809 -6.065 -0.003 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.605 -3.766 -1.925 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.686 -5.145 -1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.398 -4.959 -3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.133 -6.487 -3.091 1.00 0.00 H new ATOM 291 N THR A 19 9.108 -3.746 1.149 1.00 0.00 N ATOM 292 CA THR A 19 8.391 -2.558 1.589 1.00 0.00 C ATOM 293 C THR A 19 8.705 -1.351 0.703 1.00 0.00 C ATOM 294 O THR A 19 7.799 -0.654 0.249 1.00 0.00 O ATOM 295 CB THR A 19 8.784 -2.240 3.032 1.00 0.00 C ATOM 296 OG1 THR A 19 8.378 -3.305 3.880 1.00 0.00 O ATOM 297 CG2 THR A 19 8.110 -0.944 3.477 1.00 0.00 C ATOM 0 H THR A 19 9.707 -4.169 1.858 1.00 0.00 H new ATOM 0 HA THR A 19 7.322 -2.760 1.519 1.00 0.00 H new ATOM 0 HB THR A 19 9.866 -2.120 3.093 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.632 -3.102 4.805 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.393 -0.721 4.506 1.00 0.00 H new ATOM 0 HG22 THR A 19 8.428 -0.127 2.829 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.028 -1.057 3.415 1.00 0.00 H new ATOM 305 N GLU A 20 9.985 -1.107 0.466 1.00 0.00 N ATOM 306 CA GLU A 20 10.399 0.027 -0.358 1.00 0.00 C ATOM 307 C GLU A 20 9.723 0.003 -1.728 1.00 0.00 C ATOM 308 O GLU A 20 9.042 0.955 -2.109 1.00 0.00 O ATOM 309 CB GLU A 20 11.927 0.019 -0.540 1.00 0.00 C ATOM 310 CG GLU A 20 12.407 -1.375 -0.968 1.00 0.00 C ATOM 311 CD GLU A 20 13.897 -1.529 -0.687 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.331 -1.078 0.360 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.579 -2.103 -1.519 1.00 0.00 O ATOM 0 H GLU A 20 10.753 -1.672 0.828 1.00 0.00 H new ATOM 0 HA GLU A 20 10.094 0.937 0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.214 0.756 -1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.412 0.307 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.847 -2.141 -0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.213 -1.524 -2.030 1.00 0.00 H new ATOM 320 N LYS A 21 9.926 -1.079 -2.471 1.00 0.00 N ATOM 321 CA LYS A 21 9.344 -1.203 -3.806 1.00 0.00 C ATOM 322 C LYS A 21 7.829 -1.315 -3.748 1.00 0.00 C ATOM 323 O LYS A 21 7.107 -0.541 -4.368 1.00 0.00 O ATOM 324 CB LYS A 21 9.925 -2.447 -4.505 1.00 0.00 C ATOM 325 CG LYS A 21 10.420 -2.088 -5.912 1.00 0.00 C ATOM 326 CD LYS A 21 11.103 -3.291 -6.564 1.00 0.00 C ATOM 327 CE LYS A 21 12.311 -3.744 -5.741 1.00 0.00 C ATOM 328 NZ LYS A 21 13.244 -4.501 -6.619 1.00 0.00 N ATOM 0 H LYS A 21 10.485 -1.879 -2.176 1.00 0.00 H new ATOM 0 HA LYS A 21 9.594 -0.303 -4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.748 -2.852 -3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.164 -3.225 -4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.581 -1.762 -6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.118 -1.253 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.392 -4.112 -6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.422 -3.031 -7.573 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.818 -2.880 -5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.986 -4.370 -4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.067 -4.812 -6.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.756 -5.332 -7.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.562 -3.889 -7.397 1.00 0.00 H new ATOM 342 N CYS A 22 7.366 -2.308 -3.013 1.00 0.00 N ATOM 343 CA CYS A 22 5.944 -2.567 -2.876 1.00 0.00 C ATOM 344 C CYS A 22 5.146 -1.265 -2.781 1.00 0.00 C ATOM 345 O CYS A 22 4.295 -0.978 -3.627 1.00 0.00 O ATOM 346 CB CYS A 22 5.726 -3.413 -1.627 1.00 0.00 C ATOM 347 SG CYS A 22 3.959 -3.742 -1.401 1.00 0.00 S ATOM 0 H CYS A 22 7.961 -2.955 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 22 5.591 -3.099 -3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.271 -4.353 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.122 -2.895 -0.754 1.00 0.00 H new ATOM 352 N ASN A 23 5.423 -0.479 -1.747 1.00 0.00 N ATOM 353 CA ASN A 23 4.721 0.777 -1.563 1.00 0.00 C ATOM 354 C ASN A 23 5.014 1.723 -2.717 1.00 0.00 C ATOM 355 O ASN A 23 4.104 2.288 -3.305 1.00 0.00 O ATOM 356 CB ASN A 23 5.130 1.412 -0.212 1.00 0.00 C ATOM 357 CG ASN A 23 6.172 2.513 -0.408 1.00 0.00 C ATOM 358 OD1 ASN A 23 5.886 3.687 -0.178 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.360 2.201 -0.833 1.00 0.00 N ATOM 0 H ASN A 23 6.121 -0.689 -1.033 1.00 0.00 H new ATOM 0 HA ASN A 23 3.648 0.587 -1.548 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.249 1.825 0.279 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.531 0.642 0.447 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.058 2.931 -0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.594 1.227 -1.023 1.00 0.00 H new ATOM 366 N LYS A 24 6.291 1.880 -3.042 1.00 0.00 N ATOM 367 CA LYS A 24 6.680 2.767 -4.127 1.00 0.00 C ATOM 368 C LYS A 24 5.822 2.508 -5.348 1.00 0.00 C ATOM 369 O LYS A 24 5.452 3.440 -6.051 1.00 0.00 O ATOM 370 CB LYS A 24 8.157 2.554 -4.472 1.00 0.00 C ATOM 371 CG LYS A 24 9.037 3.435 -3.591 1.00 0.00 C ATOM 372 CD LYS A 24 10.510 3.113 -3.849 1.00 0.00 C ATOM 373 CE LYS A 24 11.379 3.937 -2.899 1.00 0.00 C ATOM 374 NZ LYS A 24 11.276 5.379 -3.262 1.00 0.00 N ATOM 0 H LYS A 24 7.066 1.410 -2.575 1.00 0.00 H new ATOM 0 HA LYS A 24 6.534 3.799 -3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.423 1.506 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.330 2.789 -5.522 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.842 4.487 -3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.797 3.271 -2.540 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.694 2.049 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.768 3.338 -4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.056 3.786 -1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.416 3.608 -2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.052 5.906 -2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.339 5.482 -4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.365 5.756 -2.931 1.00 0.00 H new ATOM 388 N THR A 25 5.505 1.244 -5.586 1.00 0.00 N ATOM 389 CA THR A 25 4.684 0.887 -6.726 1.00 0.00 C ATOM 390 C THR A 25 3.301 1.498 -6.575 1.00 0.00 C ATOM 391 O THR A 25 2.719 2.005 -7.530 1.00 0.00 O ATOM 392 CB THR A 25 4.578 -0.633 -6.868 1.00 0.00 C ATOM 393 OG1 THR A 25 5.872 -1.175 -7.086 1.00 0.00 O ATOM 394 CG2 THR A 25 3.674 -0.972 -8.055 1.00 0.00 C ATOM 0 H THR A 25 5.802 0.457 -5.009 1.00 0.00 H new ATOM 0 HA THR A 25 5.154 1.279 -7.628 1.00 0.00 H new ATOM 0 HB THR A 25 4.154 -1.057 -5.958 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.419 -1.050 -6.282 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.598 -2.055 -8.157 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.682 -0.553 -7.888 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.097 -0.551 -8.967 1.00 0.00 H new ATOM 402 N CYS A 26 2.775 1.441 -5.366 1.00 0.00 N ATOM 403 CA CYS A 26 1.458 2.010 -5.103 1.00 0.00 C ATOM 404 C CYS A 26 1.535 3.541 -5.122 1.00 0.00 C ATOM 405 O CYS A 26 0.610 4.224 -5.540 1.00 0.00 O ATOM 406 CB CYS A 26 0.964 1.523 -3.744 1.00 0.00 C ATOM 407 SG CYS A 26 -0.620 2.309 -3.307 1.00 0.00 S ATOM 0 H CYS A 26 3.228 1.014 -4.558 1.00 0.00 H new ATOM 0 HA CYS A 26 0.760 1.689 -5.877 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.844 0.440 -3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.709 1.747 -2.980 1.00 0.00 H new ATOM 412 N ILE A 27 2.655 4.067 -4.657 1.00 0.00 N ATOM 413 CA ILE A 27 2.871 5.501 -4.596 1.00 0.00 C ATOM 414 C ILE A 27 2.919 6.105 -5.982 1.00 0.00 C ATOM 415 O ILE A 27 2.274 7.117 -6.257 1.00 0.00 O ATOM 416 CB ILE A 27 4.189 5.763 -3.871 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.159 5.063 -2.484 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.409 7.271 -3.723 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.810 6.049 -1.363 1.00 0.00 C ATOM 0 H ILE A 27 3.439 3.513 -4.312 1.00 0.00 H new ATOM 0 HA ILE A 27 2.043 5.964 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 27 5.019 5.356 -4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.428 4.255 -2.499 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.130 4.611 -2.283 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.351 7.452 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.443 7.732 -4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.590 7.704 -3.148 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.798 5.524 -0.408 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.556 6.843 -1.332 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.827 6.481 -1.552 1.00 0.00 H new ATOM 431 N GLU A 28 3.698 5.481 -6.853 1.00 0.00 N ATOM 432 CA GLU A 28 3.830 5.970 -8.207 1.00 0.00 C ATOM 433 C GLU A 28 2.539 5.744 -8.986 1.00 0.00 C ATOM 434 O GLU A 28 2.216 6.490 -9.909 1.00 0.00 O ATOM 435 CB GLU A 28 5.006 5.292 -8.917 1.00 0.00 C ATOM 436 CG GLU A 28 4.777 3.782 -8.988 1.00 0.00 C ATOM 437 CD GLU A 28 3.802 3.440 -10.110 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.867 4.086 -11.143 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.000 2.540 -9.918 1.00 0.00 O ATOM 0 H GLU A 28 4.241 4.643 -6.644 1.00 0.00 H new ATOM 0 HA GLU A 28 4.026 7.041 -8.163 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.117 5.698 -9.922 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.933 5.502 -8.384 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.726 3.272 -9.155 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.385 3.423 -8.036 1.00 0.00 H new ATOM 446 N SER A 29 1.809 4.702 -8.604 1.00 0.00 N ATOM 447 CA SER A 29 0.555 4.372 -9.266 1.00 0.00 C ATOM 448 C SER A 29 -0.467 5.476 -9.036 1.00 0.00 C ATOM 449 O SER A 29 -1.604 5.387 -9.498 1.00 0.00 O ATOM 450 CB SER A 29 0.013 3.048 -8.725 1.00 0.00 C ATOM 451 OG SER A 29 0.781 1.977 -9.256 1.00 0.00 O ATOM 0 H SER A 29 2.064 4.074 -7.842 1.00 0.00 H new ATOM 0 HA SER A 29 0.739 4.276 -10.336 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.060 3.040 -7.636 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.035 2.931 -9.000 1.00 0.00 H new ATOM 0 HG SER A 29 1.716 2.075 -8.978 1.00 0.00 H new ATOM 457 N ASN A 30 -0.047 6.514 -8.317 1.00 0.00 N ATOM 458 CA ASN A 30 -0.916 7.648 -8.020 1.00 0.00 C ATOM 459 C ASN A 30 -1.833 7.323 -6.844 1.00 0.00 C ATOM 460 O ASN A 30 -2.813 8.026 -6.603 1.00 0.00 O ATOM 461 CB ASN A 30 -1.759 8.014 -9.258 1.00 0.00 C ATOM 462 CG ASN A 30 -2.123 9.497 -9.245 1.00 0.00 C ATOM 463 OD1 ASN A 30 -2.401 10.062 -8.187 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.141 10.163 -10.367 1.00 0.00 N ATOM 0 H ASN A 30 0.893 6.592 -7.929 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.291 8.500 -7.753 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.202 7.779 -10.165 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.667 7.412 -9.276 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.386 11.153 -10.368 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.910 9.693 -11.243 1.00 0.00 H new ATOM 471 N PHE A 31 -1.511 6.250 -6.110 1.00 0.00 N ATOM 472 CA PHE A 31 -2.319 5.850 -4.964 1.00 0.00 C ATOM 473 C PHE A 31 -1.665 6.322 -3.667 1.00 0.00 C ATOM 474 O PHE A 31 -0.746 7.140 -3.687 1.00 0.00 O ATOM 475 CB PHE A 31 -2.481 4.326 -4.961 1.00 0.00 C ATOM 476 CG PHE A 31 -3.623 3.908 -5.869 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.685 4.380 -7.188 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.615 3.046 -5.388 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.739 3.989 -8.020 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.668 2.658 -6.222 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.730 3.130 -7.538 1.00 0.00 C ATOM 0 H PHE A 31 -0.704 5.653 -6.291 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.304 6.312 -5.037 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.555 3.856 -5.292 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.670 3.977 -3.946 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.920 5.045 -7.561 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.567 2.681 -4.373 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.787 4.351 -9.036 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.434 1.994 -5.850 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.544 2.830 -8.181 1.00 0.00 H new ATOM 491 N ALA A 32 -2.157 5.812 -2.544 1.00 0.00 N ATOM 492 CA ALA A 32 -1.627 6.199 -1.239 1.00 0.00 C ATOM 493 C ALA A 32 -0.288 5.530 -0.949 1.00 0.00 C ATOM 494 O ALA A 32 0.705 6.195 -0.651 1.00 0.00 O ATOM 495 CB ALA A 32 -2.631 5.826 -0.146 1.00 0.00 C ATOM 0 H ALA A 32 -2.918 5.133 -2.509 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.467 7.277 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.234 6.115 0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.572 6.347 -0.323 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.803 4.750 -0.162 1.00 0.00 H new ATOM 501 N GLY A 33 -0.278 4.207 -1.026 1.00 0.00 N ATOM 502 CA GLY A 33 0.920 3.431 -0.758 1.00 0.00 C ATOM 503 C GLY A 33 0.578 1.955 -0.644 1.00 0.00 C ATOM 504 O GLY A 33 -0.590 1.577 -0.660 1.00 0.00 O ATOM 0 H GLY A 33 -1.094 3.647 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.646 3.582 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.386 3.776 0.165 1.00 0.00 H new ATOM 508 N GLY A 34 1.606 1.124 -0.537 1.00 0.00 N ATOM 509 CA GLY A 34 1.412 -0.319 -0.435 1.00 0.00 C ATOM 510 C GLY A 34 2.283 -0.906 0.660 1.00 0.00 C ATOM 511 O GLY A 34 3.246 -0.284 1.109 1.00 0.00 O ATOM 0 H GLY A 34 2.581 1.422 -0.518 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.364 -0.535 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.652 -0.791 -1.388 1.00 0.00 H new ATOM 515 N LYS A 35 1.918 -2.101 1.105 1.00 0.00 N ATOM 516 CA LYS A 35 2.653 -2.764 2.169 1.00 0.00 C ATOM 517 C LYS A 35 2.372 -4.263 2.165 1.00 0.00 C ATOM 518 O LYS A 35 1.676 -4.776 1.285 1.00 0.00 O ATOM 519 CB LYS A 35 2.230 -2.155 3.507 1.00 0.00 C ATOM 520 CG LYS A 35 0.817 -2.656 3.887 1.00 0.00 C ATOM 521 CD LYS A 35 0.052 -1.565 4.631 1.00 0.00 C ATOM 522 CE LYS A 35 0.811 -1.177 5.904 1.00 0.00 C ATOM 523 NZ LYS A 35 1.221 -2.409 6.633 1.00 0.00 N ATOM 0 H LYS A 35 1.121 -2.627 0.747 1.00 0.00 H new ATOM 0 HA LYS A 35 3.723 -2.622 2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.944 -2.429 4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.234 -1.067 3.439 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.272 -2.944 2.988 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.895 -3.546 4.512 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.071 -0.692 3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.948 -1.918 4.885 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.689 -0.583 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.180 -0.557 6.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.373 -2.184 7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.474 -3.127 6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.103 -2.777 6.223 1.00 0.00 H new ATOM 537 N CYS A 36 2.910 -4.958 3.168 1.00 0.00 N ATOM 538 CA CYS A 36 2.711 -6.401 3.297 1.00 0.00 C ATOM 539 C CYS A 36 1.709 -6.714 4.406 1.00 0.00 C ATOM 540 O CYS A 36 1.923 -6.362 5.566 1.00 0.00 O ATOM 541 CB CYS A 36 4.042 -7.077 3.608 1.00 0.00 C ATOM 542 SG CYS A 36 5.294 -6.514 2.430 1.00 0.00 S ATOM 0 H CYS A 36 3.486 -4.545 3.902 1.00 0.00 H new ATOM 0 HA CYS A 36 2.316 -6.780 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.353 -6.841 4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.934 -8.160 3.551 1.00 0.00 H new ATOM 547 N VAL A 37 0.609 -7.377 4.039 1.00 0.00 N ATOM 548 CA VAL A 37 -0.432 -7.740 5.009 1.00 0.00 C ATOM 549 C VAL A 37 -0.931 -9.157 4.765 1.00 0.00 C ATOM 550 O VAL A 37 -0.678 -9.748 3.717 1.00 0.00 O ATOM 551 CB VAL A 37 -1.612 -6.764 4.911 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.282 -5.461 5.651 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.891 -6.466 3.434 1.00 0.00 C ATOM 0 H VAL A 37 0.415 -7.673 3.082 1.00 0.00 H new ATOM 0 HA VAL A 37 0.005 -7.686 6.006 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.493 -7.212 5.370 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.126 -4.776 5.575 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -1.085 -5.679 6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.400 -5.002 5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.728 -5.773 3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.006 -6.020 2.979 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.137 -7.393 2.916 1.00 0.00 H new ATOM 563 N HIS A 38 -1.659 -9.687 5.745 1.00 0.00 N ATOM 564 CA HIS A 38 -2.222 -11.035 5.651 1.00 0.00 C ATOM 565 C HIS A 38 -3.737 -10.968 5.477 1.00 0.00 C ATOM 566 O HIS A 38 -4.371 -9.971 5.823 1.00 0.00 O ATOM 567 CB HIS A 38 -1.875 -11.839 6.910 1.00 0.00 C ATOM 568 CG HIS A 38 -1.848 -10.923 8.106 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.064 -11.186 9.219 1.00 0.00 N ATOM 570 CD2 HIS A 38 -2.503 -9.746 8.380 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.269 -10.191 10.103 1.00 0.00 C ATOM 572 NE2 HIS A 38 -2.137 -9.288 9.641 1.00 0.00 N ATOM 0 H HIS A 38 -1.874 -9.203 6.617 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.792 -11.532 4.781 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.609 -12.630 7.062 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.906 -12.323 6.789 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -3.197 -9.252 7.716 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.789 -10.131 11.069 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.462 -8.444 10.112 1.00 0.00 H new ATOM 580 N ILE A 39 -4.308 -12.035 4.923 1.00 0.00 N ATOM 581 CA ILE A 39 -5.749 -12.099 4.685 1.00 0.00 C ATOM 582 C ILE A 39 -6.353 -13.304 5.388 1.00 0.00 C ATOM 583 O ILE A 39 -5.879 -14.429 5.231 1.00 0.00 O ATOM 584 CB ILE A 39 -6.002 -12.201 3.186 1.00 0.00 C ATOM 585 CG1 ILE A 39 -5.409 -10.968 2.507 1.00 0.00 C ATOM 586 CG2 ILE A 39 -7.509 -12.264 2.921 1.00 0.00 C ATOM 587 CD1 ILE A 39 -5.405 -11.161 0.990 1.00 0.00 C ATOM 0 H ILE A 39 -3.796 -12.867 4.630 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.216 -11.197 5.081 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.537 -13.103 2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.990 -10.083 2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.393 -10.799 2.864 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.687 -12.337 1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.930 -13.138 3.419 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.984 -11.362 3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.981 -10.278 0.512 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.805 -12.035 0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.426 -11.308 0.639 1.00 0.00 H new ATOM 599 N GLY A 40 -7.406 -13.067 6.160 1.00 0.00 N ATOM 600 CA GLY A 40 -8.062 -14.149 6.873 1.00 0.00 C ATOM 601 C GLY A 40 -7.049 -14.939 7.692 1.00 0.00 C ATOM 602 O GLY A 40 -6.305 -14.374 8.491 1.00 0.00 O ATOM 0 H GLY A 40 -7.818 -12.146 6.306 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.833 -13.745 7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.560 -14.810 6.164 1.00 0.00 H new ATOM 606 N GLN A 41 -7.027 -16.254 7.479 1.00 0.00 N ATOM 607 CA GLN A 41 -6.101 -17.134 8.194 1.00 0.00 C ATOM 608 C GLN A 41 -5.052 -17.693 7.236 1.00 0.00 C ATOM 609 O GLN A 41 -4.522 -18.783 7.456 1.00 0.00 O ATOM 610 CB GLN A 41 -6.880 -18.291 8.826 1.00 0.00 C ATOM 611 CG GLN A 41 -7.881 -17.746 9.851 1.00 0.00 C ATOM 612 CD GLN A 41 -7.142 -17.078 11.005 1.00 0.00 C ATOM 613 OE1 GLN A 41 -6.273 -17.689 11.625 1.00 0.00 O ATOM 614 NE2 GLN A 41 -7.435 -15.848 11.327 1.00 0.00 N ATOM 0 H GLN A 41 -7.638 -16.734 6.818 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.599 -16.558 8.972 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -7.406 -18.852 8.053 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -6.191 -18.984 9.310 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -8.548 -17.029 9.373 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -8.503 -18.557 10.229 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -8.156 -15.344 10.811 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.943 -15.391 12.095 1.00 0.00 H new ATOM 623 N SER A 42 -4.760 -16.943 6.174 1.00 0.00 N ATOM 624 CA SER A 42 -3.772 -17.378 5.188 1.00 0.00 C ATOM 625 C SER A 42 -2.367 -16.994 5.622 1.00 0.00 C ATOM 626 O SER A 42 -1.383 -17.441 5.036 1.00 0.00 O ATOM 627 CB SER A 42 -4.071 -16.727 3.842 1.00 0.00 C ATOM 628 OG SER A 42 -5.260 -17.286 3.295 1.00 0.00 O ATOM 0 H SER A 42 -5.189 -16.039 5.975 1.00 0.00 H new ATOM 0 HA SER A 42 -3.830 -18.463 5.102 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.187 -15.650 3.965 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.236 -16.882 3.158 1.00 0.00 H new ATOM 0 HG SER A 42 -5.452 -16.865 2.431 1.00 0.00 H new ATOM 634 N LEU A 43 -2.288 -16.159 6.648 1.00 0.00 N ATOM 635 CA LEU A 43 -1.006 -15.700 7.167 1.00 0.00 C ATOM 636 C LEU A 43 0.003 -15.487 6.033 1.00 0.00 C ATOM 637 O LEU A 43 1.211 -15.613 6.225 1.00 0.00 O ATOM 638 CB LEU A 43 -0.471 -16.738 8.179 1.00 0.00 C ATOM 639 CG LEU A 43 0.183 -16.047 9.387 1.00 0.00 C ATOM 640 CD1 LEU A 43 1.352 -15.172 8.913 1.00 0.00 C ATOM 641 CD2 LEU A 43 -0.862 -15.187 10.139 1.00 0.00 C ATOM 0 H LEU A 43 -3.099 -15.784 7.140 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.147 -14.741 7.666 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.288 -17.374 8.519 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.256 -17.387 7.690 1.00 0.00 H new ATOM 0 HG LEU A 43 0.563 -16.806 10.070 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.813 -14.684 9.772 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.092 -15.794 8.409 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.983 -14.415 8.221 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.388 -14.702 10.993 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.261 -14.428 9.466 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.674 -15.824 10.489 1.00 0.00 H new ATOM 653 N ASP A 44 -0.514 -15.168 4.849 1.00 0.00 N ATOM 654 CA ASP A 44 0.333 -14.938 3.677 1.00 0.00 C ATOM 655 C ASP A 44 0.527 -13.445 3.451 1.00 0.00 C ATOM 656 O ASP A 44 -0.440 -12.698 3.328 1.00 0.00 O ATOM 657 CB ASP A 44 -0.305 -15.571 2.437 1.00 0.00 C ATOM 658 CG ASP A 44 0.713 -15.636 1.301 1.00 0.00 C ATOM 659 OD1 ASP A 44 1.762 -15.028 1.435 1.00 0.00 O ATOM 660 OD2 ASP A 44 0.426 -16.296 0.315 1.00 0.00 O ATOM 0 H ASP A 44 -1.513 -15.063 4.674 1.00 0.00 H new ATOM 0 HA ASP A 44 1.305 -15.398 3.854 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -0.663 -16.573 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.172 -14.988 2.126 1.00 0.00 H new ATOM 665 N PHE A 45 1.782 -13.014 3.398 1.00 0.00 N ATOM 666 CA PHE A 45 2.092 -11.607 3.194 1.00 0.00 C ATOM 667 C PHE A 45 2.107 -11.302 1.704 1.00 0.00 C ATOM 668 O PHE A 45 2.819 -11.945 0.929 1.00 0.00 O ATOM 669 CB PHE A 45 3.456 -11.280 3.837 1.00 0.00 C ATOM 670 CG PHE A 45 3.273 -10.879 5.292 1.00 0.00 C ATOM 671 CD1 PHE A 45 2.296 -11.500 6.084 1.00 0.00 C ATOM 672 CD2 PHE A 45 4.079 -9.873 5.843 1.00 0.00 C ATOM 673 CE1 PHE A 45 2.129 -11.116 7.421 1.00 0.00 C ATOM 674 CE2 PHE A 45 3.910 -9.491 7.179 1.00 0.00 C ATOM 675 CZ PHE A 45 2.935 -10.112 7.968 1.00 0.00 C ATOM 0 H PHE A 45 2.598 -13.618 3.493 1.00 0.00 H new ATOM 0 HA PHE A 45 1.330 -10.987 3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.113 -12.147 3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.940 -10.472 3.288 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.672 -12.275 5.663 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.831 -9.392 5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.377 -11.596 8.030 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.533 -8.716 7.601 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.805 -9.816 8.999 1.00 0.00 H new ATOM 685 N VAL A 46 1.301 -10.320 1.309 1.00 0.00 N ATOM 686 CA VAL A 46 1.201 -9.928 -0.090 1.00 0.00 C ATOM 687 C VAL A 46 1.361 -8.429 -0.224 1.00 0.00 C ATOM 688 O VAL A 46 1.066 -7.678 0.706 1.00 0.00 O ATOM 689 CB VAL A 46 -0.157 -10.352 -0.647 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.306 -11.870 -0.522 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.267 -9.660 0.149 1.00 0.00 C ATOM 0 H VAL A 46 0.708 -9.782 1.941 1.00 0.00 H new ATOM 0 HA VAL A 46 1.994 -10.420 -0.653 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.229 -10.067 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.274 -12.174 -0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.488 -12.361 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.237 -12.157 0.527 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.238 -9.960 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.196 -9.948 1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.158 -8.579 0.062 1.00 0.00 H new ATOM 701 N CYS A 47 1.824 -8.004 -1.392 1.00 0.00 N ATOM 702 CA CYS A 47 2.033 -6.594 -1.662 1.00 0.00 C ATOM 703 C CYS A 47 0.803 -6.022 -2.332 1.00 0.00 C ATOM 704 O CYS A 47 0.440 -6.436 -3.434 1.00 0.00 O ATOM 705 CB CYS A 47 3.234 -6.434 -2.591 1.00 0.00 C ATOM 706 SG CYS A 47 3.393 -4.700 -3.086 1.00 0.00 S ATOM 0 H CYS A 47 2.062 -8.621 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 47 2.217 -6.065 -0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.143 -6.763 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.112 -7.064 -3.472 1.00 0.00 H new ATOM 711 N VAL A 48 0.149 -5.080 -1.660 1.00 0.00 N ATOM 712 CA VAL A 48 -1.062 -4.476 -2.203 1.00 0.00 C ATOM 713 C VAL A 48 -0.989 -2.963 -2.110 1.00 0.00 C ATOM 714 O VAL A 48 -0.295 -2.425 -1.259 1.00 0.00 O ATOM 715 CB VAL A 48 -2.277 -5.003 -1.432 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.308 -4.401 -0.025 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.553 -4.617 -2.170 1.00 0.00 C ATOM 0 H VAL A 48 0.433 -4.722 -0.748 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.158 -4.744 -3.255 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.206 -6.088 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.175 -4.782 0.515 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.399 -4.677 0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.372 -3.315 -0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.418 -4.992 -1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.615 -3.531 -2.247 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.541 -5.051 -3.170 1.00 0.00 H new ATOM 727 N CYS A 49 -1.717 -2.287 -2.995 1.00 0.00 N ATOM 728 CA CYS A 49 -1.734 -0.821 -3.006 1.00 0.00 C ATOM 729 C CYS A 49 -2.960 -0.331 -2.251 1.00 0.00 C ATOM 730 O CYS A 49 -3.871 -1.111 -1.980 1.00 0.00 O ATOM 731 CB CYS A 49 -1.773 -0.301 -4.446 1.00 0.00 C ATOM 732 SG CYS A 49 -2.071 1.469 -4.455 1.00 0.00 S ATOM 0 H CYS A 49 -2.299 -2.723 -3.710 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.830 -0.448 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.830 -0.521 -4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.557 -0.812 -5.004 1.00 0.00 H new ATOM 737 N PHE A 50 -2.977 0.957 -1.884 1.00 0.00 N ATOM 738 CA PHE A 50 -4.104 1.510 -1.128 1.00 0.00 C ATOM 739 C PHE A 50 -4.611 2.810 -1.759 1.00 0.00 C ATOM 740 O PHE A 50 -3.853 3.770 -1.888 1.00 0.00 O ATOM 741 CB PHE A 50 -3.666 1.793 0.319 1.00 0.00 C ATOM 742 CG PHE A 50 -3.718 0.511 1.114 1.00 0.00 C ATOM 743 CD1 PHE A 50 -4.952 -0.101 1.345 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.542 -0.072 1.599 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.014 -1.299 2.069 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.600 -1.268 2.318 1.00 0.00 C ATOM 747 CZ PHE A 50 -3.836 -1.883 2.555 1.00 0.00 C ATOM 0 H PHE A 50 -2.235 1.625 -2.095 1.00 0.00 H new ATOM 0 HA PHE A 50 -4.911 0.778 -1.142 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.656 2.202 0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.319 2.541 0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.858 0.349 0.966 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.589 0.403 1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.968 -1.772 2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.692 -1.719 2.691 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.881 -2.807 3.112 1.00 0.00 H new ATOM 757 N PRO A 51 -5.870 2.880 -2.142 1.00 0.00 N ATOM 758 CA PRO A 51 -6.437 4.118 -2.749 1.00 0.00 C ATOM 759 C PRO A 51 -6.629 5.230 -1.714 1.00 0.00 C ATOM 760 O PRO A 51 -6.685 4.973 -0.512 1.00 0.00 O ATOM 761 CB PRO A 51 -7.776 3.654 -3.336 1.00 0.00 C ATOM 762 CG PRO A 51 -8.184 2.477 -2.511 1.00 0.00 C ATOM 763 CD PRO A 51 -6.891 1.805 -2.054 1.00 0.00 C ATOM 0 HA PRO A 51 -5.776 4.553 -3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.523 4.447 -3.286 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.671 3.381 -4.386 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.783 2.790 -1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.796 1.788 -3.093 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -6.979 1.422 -1.037 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.635 0.959 -2.692 1.00 0.00 H new