USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 441 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 18 ASN : amide:sc= -1.49 K(o=-1.5,f=-2.2) USER MOD Set 1.2: A 90 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 16 MET CE :methyl 147:sc= -2.58 (180deg=-5!) USER MOD Set 2.2: A 34 SER OG : rot 180:sc= -1.21 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -3.95! C(o=-3.9!,f=-5.2!) USER MOD Single : A 69 TYR OH : rot 30:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.188 K(o=-0.19,f=-1.2!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 ASN : amide:sc=-0.000503 X(o=-0.0005,f=0) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl -109:sc= -7.44! (180deg=-14.1!) USER MOD Single : A 94 HIS :FLIP no HD1:sc= -0.517 F(o=-1.7,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 122 N VAL A 12 -13.757 -9.721 -0.487 1.00 0.00 N ATOM 123 CA VAL A 12 -12.371 -10.041 -0.784 1.00 0.00 C ATOM 124 C VAL A 12 -12.104 -11.507 -0.435 1.00 0.00 C ATOM 125 O VAL A 12 -12.540 -11.989 0.609 1.00 0.00 O ATOM 126 CB VAL A 12 -11.442 -9.072 -0.050 1.00 0.00 C ATOM 127 CG1 VAL A 12 -9.974 -9.406 -0.325 1.00 0.00 C ATOM 128 CG2 VAL A 12 -11.754 -7.622 -0.425 1.00 0.00 C ATOM 0 HA VAL A 12 -12.170 -9.919 -1.848 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.617 -9.186 1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.335 -8.702 0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.761 -10.419 0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.779 -9.334 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.079 -6.954 0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.621 -7.487 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.784 -7.390 -0.155 1.00 0.00 H new ATOM 138 N PRO A 13 -11.369 -12.191 -1.351 1.00 0.00 N ATOM 139 CA PRO A 13 -11.039 -13.592 -1.151 1.00 0.00 C ATOM 140 C PRO A 13 -9.938 -13.750 -0.099 1.00 0.00 C ATOM 141 O PRO A 13 -9.537 -12.777 0.536 1.00 0.00 O ATOM 142 CB PRO A 13 -10.627 -14.100 -2.523 1.00 0.00 C ATOM 143 CG PRO A 13 -10.296 -12.864 -3.343 1.00 0.00 C ATOM 144 CD PRO A 13 -10.836 -11.653 -2.599 1.00 0.00 C ATOM 0 HA PRO A 13 -11.877 -14.171 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.765 -14.763 -2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.432 -14.672 -2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.219 -12.776 -3.484 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.743 -12.933 -4.335 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.050 -10.921 -2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.611 -11.148 -3.175 1.00 0.00 H new ATOM 152 N ALA A 14 -9.482 -14.985 0.051 1.00 0.00 N ATOM 153 CA ALA A 14 -8.436 -15.284 1.014 1.00 0.00 C ATOM 154 C ALA A 14 -7.137 -15.598 0.269 1.00 0.00 C ATOM 155 O ALA A 14 -6.146 -15.994 0.881 1.00 0.00 O ATOM 156 CB ALA A 14 -8.884 -16.436 1.916 1.00 0.00 C ATOM 0 H ALA A 14 -9.818 -15.790 -0.478 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.249 -14.423 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.099 -16.659 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.793 -16.151 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.080 -17.319 1.308 1.00 0.00 H new ATOM 162 N ASP A 15 -7.184 -15.411 -1.042 1.00 0.00 N ATOM 163 CA ASP A 15 -6.023 -15.670 -1.877 1.00 0.00 C ATOM 164 C ASP A 15 -5.442 -14.340 -2.362 1.00 0.00 C ATOM 165 O ASP A 15 -4.270 -14.267 -2.725 1.00 0.00 O ATOM 166 CB ASP A 15 -6.403 -16.496 -3.107 1.00 0.00 C ATOM 167 CG ASP A 15 -5.416 -17.607 -3.470 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.725 -18.078 -2.541 1.00 0.00 O ATOM 169 OD2 ASP A 15 -5.374 -17.960 -4.669 1.00 0.00 O ATOM 0 H ASP A 15 -8.008 -15.083 -1.546 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.296 -16.222 -1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.383 -16.942 -2.938 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.501 -15.825 -3.960 1.00 0.00 H new ATOM 174 N MET A 16 -6.290 -13.322 -2.351 1.00 0.00 N ATOM 175 CA MET A 16 -5.875 -11.999 -2.785 1.00 0.00 C ATOM 176 C MET A 16 -5.817 -11.027 -1.604 1.00 0.00 C ATOM 177 O MET A 16 -6.410 -11.281 -0.557 1.00 0.00 O ATOM 178 CB MET A 16 -6.860 -11.472 -3.831 1.00 0.00 C ATOM 179 CG MET A 16 -6.974 -12.439 -5.012 1.00 0.00 C ATOM 180 SD MET A 16 -6.623 -11.582 -6.538 1.00 0.00 S ATOM 181 CE MET A 16 -5.032 -10.878 -6.139 1.00 0.00 C ATOM 0 H MET A 16 -7.262 -13.387 -2.049 1.00 0.00 H new ATOM 0 HA MET A 16 -4.878 -12.076 -3.218 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.840 -11.332 -3.375 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.531 -10.495 -4.186 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.278 -13.268 -4.882 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.976 -12.866 -5.047 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.418 -10.832 -7.039 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.169 -9.872 -5.741 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.536 -11.499 -5.393 1.00 0.00 H new ATOM 191 N ILE A 17 -5.096 -9.935 -1.813 1.00 0.00 N ATOM 192 CA ILE A 17 -4.952 -8.925 -0.778 1.00 0.00 C ATOM 193 C ILE A 17 -5.582 -7.616 -1.259 1.00 0.00 C ATOM 194 O ILE A 17 -5.260 -7.129 -2.342 1.00 0.00 O ATOM 195 CB ILE A 17 -3.486 -8.786 -0.365 1.00 0.00 C ATOM 196 CG1 ILE A 17 -2.895 -10.143 0.024 1.00 0.00 C ATOM 197 CG2 ILE A 17 -3.326 -7.752 0.751 1.00 0.00 C ATOM 198 CD1 ILE A 17 -1.584 -10.404 -0.721 1.00 0.00 C ATOM 0 H ILE A 17 -4.606 -9.728 -2.683 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.486 -9.225 0.124 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.923 -8.423 -1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.718 -10.172 1.099 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.610 -10.934 -0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.274 -7.673 1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.684 -6.783 0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.906 -8.062 1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.185 -11.375 -0.426 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.769 -10.398 -1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.863 -9.625 -0.473 1.00 0.00 H new ATOM 210 N ASN A 18 -6.468 -7.083 -0.431 1.00 0.00 N ATOM 211 CA ASN A 18 -7.146 -5.840 -0.758 1.00 0.00 C ATOM 212 C ASN A 18 -6.281 -4.660 -0.311 1.00 0.00 C ATOM 213 O ASN A 18 -5.877 -4.586 0.849 1.00 0.00 O ATOM 214 CB ASN A 18 -8.492 -5.740 -0.038 1.00 0.00 C ATOM 215 CG ASN A 18 -9.558 -5.130 -0.950 1.00 0.00 C ATOM 216 OD1 ASN A 18 -9.692 -5.479 -2.111 1.00 0.00 O ATOM 217 ND2 ASN A 18 -10.306 -4.201 -0.362 1.00 0.00 N ATOM 0 H ASN A 18 -6.732 -7.489 0.466 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.312 -5.820 -1.835 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.810 -6.731 0.286 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.384 -5.131 0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.045 -3.734 -0.887 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.141 -3.956 0.614 1.00 0.00 H new ATOM 224 N LEU A 19 -6.022 -3.766 -1.254 1.00 0.00 N ATOM 225 CA LEU A 19 -5.213 -2.593 -0.971 1.00 0.00 C ATOM 226 C LEU A 19 -6.047 -1.333 -1.214 1.00 0.00 C ATOM 227 O LEU A 19 -6.786 -1.253 -2.193 1.00 0.00 O ATOM 228 CB LEU A 19 -3.912 -2.633 -1.774 1.00 0.00 C ATOM 229 CG LEU A 19 -2.768 -3.442 -1.159 1.00 0.00 C ATOM 230 CD1 LEU A 19 -1.988 -2.604 -0.145 1.00 0.00 C ATOM 231 CD2 LEU A 19 -3.286 -4.745 -0.547 1.00 0.00 C ATOM 0 H LEU A 19 -6.358 -3.831 -2.215 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.913 -2.581 0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.130 -3.042 -2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.568 -1.609 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.074 -3.713 -1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.181 -3.202 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.569 -1.729 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.657 -2.283 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.453 -5.301 -0.117 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.012 -4.517 0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.763 -5.346 -1.321 1.00 0.00 H new ATOM 243 N ARG A 20 -5.899 -0.380 -0.305 1.00 0.00 N ATOM 244 CA ARG A 20 -6.629 0.872 -0.408 1.00 0.00 C ATOM 245 C ARG A 20 -5.723 1.970 -0.966 1.00 0.00 C ATOM 246 O ARG A 20 -4.816 2.440 -0.281 1.00 0.00 O ATOM 247 CB ARG A 20 -7.168 1.309 0.956 1.00 0.00 C ATOM 248 CG ARG A 20 -7.560 2.788 0.942 1.00 0.00 C ATOM 249 CD ARG A 20 -8.734 3.053 1.887 1.00 0.00 C ATOM 250 NE ARG A 20 -10.010 2.735 1.209 1.00 0.00 N ATOM 251 CZ ARG A 20 -11.205 2.742 1.816 1.00 0.00 C ATOM 252 NH1 ARG A 20 -11.294 3.050 3.117 1.00 0.00 N ATOM 253 NH2 ARG A 20 -12.311 2.440 1.122 1.00 0.00 N ATOM 0 H ARG A 20 -5.284 -0.450 0.506 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.469 0.711 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.034 0.702 1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.412 1.137 1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.706 3.397 1.238 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.829 3.087 -0.071 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.630 2.448 2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.730 4.097 2.202 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.978 2.496 0.218 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.452 3.279 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.203 3.055 3.579 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.243 2.205 0.132 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.220 2.445 1.584 1.00 0.00 H new ATOM 267 N LEU A 21 -5.999 2.347 -2.206 1.00 0.00 N ATOM 268 CA LEU A 21 -5.220 3.382 -2.865 1.00 0.00 C ATOM 269 C LEU A 21 -5.887 4.740 -2.638 1.00 0.00 C ATOM 270 O LEU A 21 -6.941 5.020 -3.206 1.00 0.00 O ATOM 271 CB LEU A 21 -5.012 3.038 -4.341 1.00 0.00 C ATOM 272 CG LEU A 21 -4.088 1.853 -4.631 1.00 0.00 C ATOM 273 CD1 LEU A 21 -2.628 2.216 -4.351 1.00 0.00 C ATOM 274 CD2 LEU A 21 -4.529 0.611 -3.854 1.00 0.00 C ATOM 0 H LEU A 21 -6.751 1.954 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.222 3.441 -2.431 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.985 2.831 -4.786 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.611 3.917 -4.845 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.163 1.612 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.992 1.357 -4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.333 3.053 -4.985 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.517 2.497 -3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.856 -0.216 -4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.502 0.822 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.544 0.341 -4.145 1.00 0.00 H new ATOM 286 N ILE A 22 -5.246 5.546 -1.805 1.00 0.00 N ATOM 287 CA ILE A 22 -5.764 6.868 -1.496 1.00 0.00 C ATOM 288 C ILE A 22 -4.936 7.922 -2.235 1.00 0.00 C ATOM 289 O ILE A 22 -3.738 7.741 -2.443 1.00 0.00 O ATOM 290 CB ILE A 22 -5.819 7.081 0.018 1.00 0.00 C ATOM 291 CG1 ILE A 22 -6.502 5.901 0.713 1.00 0.00 C ATOM 292 CG2 ILE A 22 -6.488 8.414 0.361 1.00 0.00 C ATOM 293 CD1 ILE A 22 -5.891 5.649 2.093 1.00 0.00 C ATOM 0 H ILE A 22 -4.373 5.309 -1.334 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.791 6.966 -1.847 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.797 7.128 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.568 6.102 0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.403 5.006 0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.514 8.540 1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.922 9.231 -0.086 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.506 8.422 -0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.394 4.805 2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.830 5.424 1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.013 6.537 2.713 1.00 0.00 H new ATOM 416 N GLU A 30 -10.559 0.680 -3.788 1.00 0.00 N ATOM 417 CA GLU A 30 -10.053 -0.614 -3.362 1.00 0.00 C ATOM 418 C GLU A 30 -9.534 -1.403 -4.565 1.00 0.00 C ATOM 419 O GLU A 30 -10.140 -1.381 -5.635 1.00 0.00 O ATOM 420 CB GLU A 30 -11.127 -1.402 -2.611 1.00 0.00 C ATOM 421 CG GLU A 30 -11.706 -0.579 -1.458 1.00 0.00 C ATOM 422 CD GLU A 30 -13.071 -1.122 -1.028 1.00 0.00 C ATOM 423 OE1 GLU A 30 -13.144 -2.347 -0.788 1.00 0.00 O ATOM 424 OE2 GLU A 30 -14.009 -0.301 -0.949 1.00 0.00 O ATOM 0 HA GLU A 30 -9.223 -0.450 -2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.925 -1.683 -3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.700 -2.327 -2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.020 -0.599 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.805 0.463 -1.764 1.00 0.00 H new ATOM 431 N PHE A 31 -8.417 -2.082 -4.350 1.00 0.00 N ATOM 432 CA PHE A 31 -7.809 -2.877 -5.404 1.00 0.00 C ATOM 433 C PHE A 31 -7.545 -4.307 -4.928 1.00 0.00 C ATOM 434 O PHE A 31 -7.828 -4.646 -3.780 1.00 0.00 O ATOM 435 CB PHE A 31 -6.475 -2.214 -5.752 1.00 0.00 C ATOM 436 CG PHE A 31 -6.565 -1.197 -6.892 1.00 0.00 C ATOM 437 CD1 PHE A 31 -6.768 -1.622 -8.168 1.00 0.00 C ATOM 438 CD2 PHE A 31 -6.442 0.132 -6.629 1.00 0.00 C ATOM 439 CE1 PHE A 31 -6.851 -0.678 -9.226 1.00 0.00 C ATOM 440 CE2 PHE A 31 -6.525 1.075 -7.687 1.00 0.00 C ATOM 441 CZ PHE A 31 -6.728 0.651 -8.963 1.00 0.00 C ATOM 0 H PHE A 31 -7.917 -2.098 -3.461 1.00 0.00 H new ATOM 0 HA PHE A 31 -8.476 -2.926 -6.265 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -6.086 -1.716 -4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.757 -2.987 -6.024 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.866 -2.677 -8.377 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.281 0.470 -5.616 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.012 -1.015 -10.239 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.427 2.130 -7.478 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.792 1.369 -9.767 1.00 0.00 H new ATOM 451 N LEU A 32 -7.005 -5.108 -5.835 1.00 0.00 N ATOM 452 CA LEU A 32 -6.699 -6.494 -5.523 1.00 0.00 C ATOM 453 C LEU A 32 -5.289 -6.824 -6.016 1.00 0.00 C ATOM 454 O LEU A 32 -4.933 -6.507 -7.150 1.00 0.00 O ATOM 455 CB LEU A 32 -7.780 -7.420 -6.085 1.00 0.00 C ATOM 456 CG LEU A 32 -9.049 -7.559 -5.243 1.00 0.00 C ATOM 457 CD1 LEU A 32 -10.298 -7.553 -6.127 1.00 0.00 C ATOM 458 CD2 LEU A 32 -8.983 -8.801 -4.352 1.00 0.00 C ATOM 0 H LEU A 32 -6.771 -4.824 -6.786 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.705 -6.652 -4.445 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.062 -7.058 -7.074 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.347 -8.411 -6.220 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.117 -6.693 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.186 -7.653 -5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.347 -6.615 -6.681 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.251 -8.386 -6.828 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.898 -8.876 -3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.878 -9.690 -4.974 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.127 -8.723 -3.682 1.00 0.00 H new ATOM 470 N PHE A 33 -4.523 -7.457 -5.139 1.00 0.00 N ATOM 471 CA PHE A 33 -3.160 -7.833 -5.470 1.00 0.00 C ATOM 472 C PHE A 33 -2.805 -9.194 -4.868 1.00 0.00 C ATOM 473 O PHE A 33 -3.490 -9.676 -3.967 1.00 0.00 O ATOM 474 CB PHE A 33 -2.242 -6.768 -4.866 1.00 0.00 C ATOM 475 CG PHE A 33 -2.478 -5.360 -5.416 1.00 0.00 C ATOM 476 CD1 PHE A 33 -2.312 -5.111 -6.743 1.00 0.00 C ATOM 477 CD2 PHE A 33 -2.854 -4.356 -4.578 1.00 0.00 C ATOM 478 CE1 PHE A 33 -2.532 -3.804 -7.253 1.00 0.00 C ATOM 479 CE2 PHE A 33 -3.073 -3.050 -5.089 1.00 0.00 C ATOM 480 CZ PHE A 33 -2.908 -2.801 -6.416 1.00 0.00 C ATOM 0 H PHE A 33 -4.821 -7.719 -4.199 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.046 -7.903 -6.552 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.382 -6.753 -3.785 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.205 -7.050 -5.050 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.013 -5.907 -7.409 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.986 -4.553 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.400 -3.607 -8.307 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.371 -2.253 -4.424 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.076 -1.807 -6.804 1.00 0.00 H new ATOM 490 N SER A 34 -1.736 -9.776 -5.391 1.00 0.00 N ATOM 491 CA SER A 34 -1.282 -11.073 -4.916 1.00 0.00 C ATOM 492 C SER A 34 0.051 -10.923 -4.181 1.00 0.00 C ATOM 493 O SER A 34 0.695 -9.878 -4.261 1.00 0.00 O ATOM 494 CB SER A 34 -1.142 -12.064 -6.073 1.00 0.00 C ATOM 495 OG SER A 34 -1.819 -13.290 -5.811 1.00 0.00 O ATOM 0 H SER A 34 -1.171 -9.374 -6.139 1.00 0.00 H new ATOM 0 HA SER A 34 -2.028 -11.466 -4.225 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.541 -11.617 -6.983 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.086 -12.264 -6.253 1.00 0.00 H new ATOM 0 HG SER A 34 -1.707 -13.895 -6.574 1.00 0.00 H new ATOM 501 N PRO A 35 0.436 -12.012 -3.462 1.00 0.00 N ATOM 502 CA PRO A 35 1.680 -12.012 -2.712 1.00 0.00 C ATOM 503 C PRO A 35 2.883 -12.161 -3.646 1.00 0.00 C ATOM 504 O PRO A 35 4.029 -12.066 -3.209 1.00 0.00 O ATOM 505 CB PRO A 35 1.547 -13.162 -1.728 1.00 0.00 C ATOM 506 CG PRO A 35 0.438 -14.049 -2.271 1.00 0.00 C ATOM 507 CD PRO A 35 -0.302 -13.266 -3.343 1.00 0.00 C ATOM 0 HA PRO A 35 1.853 -11.073 -2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.483 -13.714 -1.644 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.302 -12.796 -0.731 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.853 -14.967 -2.687 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.244 -14.340 -1.472 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.318 -13.807 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.340 -13.089 -3.059 1.00 0.00 H new ATOM 515 N ASN A 36 2.581 -12.392 -4.915 1.00 0.00 N ATOM 516 CA ASN A 36 3.622 -12.555 -5.915 1.00 0.00 C ATOM 517 C ASN A 36 3.860 -11.219 -6.620 1.00 0.00 C ATOM 518 O ASN A 36 4.949 -10.970 -7.136 1.00 0.00 O ATOM 519 CB ASN A 36 3.215 -13.582 -6.973 1.00 0.00 C ATOM 520 CG ASN A 36 2.711 -14.871 -6.321 1.00 0.00 C ATOM 521 OD1 ASN A 36 3.473 -15.692 -5.837 1.00 0.00 O ATOM 522 ND2 ASN A 36 1.387 -15.003 -6.335 1.00 0.00 N ATOM 0 H ASN A 36 1.629 -12.470 -5.274 1.00 0.00 H new ATOM 0 HA ASN A 36 4.524 -12.898 -5.409 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.436 -13.164 -7.610 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.067 -13.804 -7.616 1.00 0.00 H new ATOM 0 HD21 ASN A 36 0.952 -15.829 -5.924 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.807 -14.278 -6.757 1.00 0.00 H new ATOM 529 N ASP A 37 2.824 -10.393 -6.620 1.00 0.00 N ATOM 530 CA ASP A 37 2.907 -9.088 -7.253 1.00 0.00 C ATOM 531 C ASP A 37 3.845 -8.191 -6.443 1.00 0.00 C ATOM 532 O ASP A 37 4.010 -8.386 -5.240 1.00 0.00 O ATOM 533 CB ASP A 37 1.535 -8.413 -7.305 1.00 0.00 C ATOM 534 CG ASP A 37 0.530 -9.062 -8.258 1.00 0.00 C ATOM 535 OD1 ASP A 37 0.939 -10.024 -8.945 1.00 0.00 O ATOM 536 OD2 ASP A 37 -0.624 -8.583 -8.278 1.00 0.00 O ATOM 0 H ASP A 37 1.922 -10.602 -6.191 1.00 0.00 H new ATOM 0 HA ASP A 37 3.278 -9.229 -8.268 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.111 -8.409 -6.301 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.670 -7.372 -7.598 1.00 0.00 H new ATOM 541 N SER A 38 4.435 -7.227 -7.135 1.00 0.00 N ATOM 542 CA SER A 38 5.352 -6.300 -6.495 1.00 0.00 C ATOM 543 C SER A 38 4.760 -4.889 -6.503 1.00 0.00 C ATOM 544 O SER A 38 3.723 -4.651 -7.120 1.00 0.00 O ATOM 545 CB SER A 38 6.716 -6.308 -7.188 1.00 0.00 C ATOM 546 OG SER A 38 6.628 -5.883 -8.545 1.00 0.00 O ATOM 0 H SER A 38 4.295 -7.068 -8.133 1.00 0.00 H new ATOM 0 HA SER A 38 5.497 -6.620 -5.463 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.401 -5.655 -6.647 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.136 -7.313 -7.149 1.00 0.00 H new ATOM 0 HG SER A 38 7.519 -5.900 -8.952 1.00 0.00 H new ATOM 552 N ALA A 39 5.446 -3.990 -5.812 1.00 0.00 N ATOM 553 CA ALA A 39 5.001 -2.609 -5.733 1.00 0.00 C ATOM 554 C ALA A 39 4.752 -2.076 -7.145 1.00 0.00 C ATOM 555 O ALA A 39 3.716 -1.467 -7.409 1.00 0.00 O ATOM 556 CB ALA A 39 6.039 -1.781 -4.972 1.00 0.00 C ATOM 0 H ALA A 39 6.306 -4.191 -5.302 1.00 0.00 H new ATOM 0 HA ALA A 39 4.062 -2.539 -5.184 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.705 -0.745 -4.913 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.158 -2.182 -3.966 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.994 -1.825 -5.495 1.00 0.00 H new ATOM 562 N SER A 40 5.719 -2.324 -8.016 1.00 0.00 N ATOM 563 CA SER A 40 5.617 -1.877 -9.395 1.00 0.00 C ATOM 564 C SER A 40 4.241 -2.233 -9.961 1.00 0.00 C ATOM 565 O SER A 40 3.501 -1.356 -10.401 1.00 0.00 O ATOM 566 CB SER A 40 6.721 -2.492 -10.256 1.00 0.00 C ATOM 567 OG SER A 40 7.867 -1.649 -10.338 1.00 0.00 O ATOM 0 H SER A 40 6.577 -2.829 -7.794 1.00 0.00 H new ATOM 0 HA SER A 40 5.740 -0.794 -9.413 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.010 -3.457 -9.840 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.337 -2.680 -11.259 1.00 0.00 H new ATOM 0 HG SER A 40 8.550 -2.078 -10.895 1.00 0.00 H new ATOM 573 N ASP A 41 3.940 -3.523 -9.930 1.00 0.00 N ATOM 574 CA ASP A 41 2.667 -4.007 -10.434 1.00 0.00 C ATOM 575 C ASP A 41 1.536 -3.158 -9.850 1.00 0.00 C ATOM 576 O ASP A 41 0.674 -2.677 -10.583 1.00 0.00 O ATOM 577 CB ASP A 41 2.427 -5.461 -10.022 1.00 0.00 C ATOM 578 CG ASP A 41 1.538 -6.265 -10.973 1.00 0.00 C ATOM 579 OD1 ASP A 41 0.435 -5.763 -11.279 1.00 0.00 O ATOM 580 OD2 ASP A 41 1.982 -7.363 -11.373 1.00 0.00 O ATOM 0 H ASP A 41 4.557 -4.248 -9.563 1.00 0.00 H new ATOM 0 HA ASP A 41 2.688 -3.939 -11.522 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.391 -5.963 -9.939 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.975 -5.472 -9.030 1.00 0.00 H new ATOM 585 N ILE A 42 1.576 -3.000 -8.535 1.00 0.00 N ATOM 586 CA ILE A 42 0.566 -2.217 -7.844 1.00 0.00 C ATOM 587 C ILE A 42 0.508 -0.815 -8.454 1.00 0.00 C ATOM 588 O ILE A 42 -0.477 -0.455 -9.099 1.00 0.00 O ATOM 589 CB ILE A 42 0.824 -2.221 -6.336 1.00 0.00 C ATOM 590 CG1 ILE A 42 0.763 -3.642 -5.773 1.00 0.00 C ATOM 591 CG2 ILE A 42 -0.137 -1.275 -5.613 1.00 0.00 C ATOM 592 CD1 ILE A 42 1.325 -3.693 -4.351 1.00 0.00 C ATOM 0 H ILE A 42 2.292 -3.401 -7.930 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.419 -2.664 -7.977 1.00 0.00 H new ATOM 0 HB ILE A 42 1.834 -1.849 -6.161 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.269 -3.993 -5.773 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.329 -4.316 -6.416 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.068 -1.297 -4.543 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.000 -0.261 -5.988 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.164 -1.593 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.270 -4.714 -3.974 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.364 -3.365 -4.359 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.742 -3.036 -3.705 1.00 0.00 H new ATOM 604 N ALA A 43 1.574 -0.062 -8.230 1.00 0.00 N ATOM 605 CA ALA A 43 1.656 1.293 -8.750 1.00 0.00 C ATOM 606 C ALA A 43 1.188 1.305 -10.206 1.00 0.00 C ATOM 607 O ALA A 43 0.213 1.975 -10.543 1.00 0.00 O ATOM 608 CB ALA A 43 3.086 1.814 -8.593 1.00 0.00 C ATOM 0 H ALA A 43 2.389 -0.364 -7.695 1.00 0.00 H new ATOM 0 HA ALA A 43 1.002 1.960 -8.188 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.148 2.830 -8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.360 1.813 -7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.770 1.171 -9.146 1.00 0.00 H new ATOM 614 N LYS A 44 1.904 0.555 -11.031 1.00 0.00 N ATOM 615 CA LYS A 44 1.574 0.471 -12.443 1.00 0.00 C ATOM 616 C LYS A 44 0.070 0.238 -12.598 1.00 0.00 C ATOM 617 O LYS A 44 -0.629 1.049 -13.204 1.00 0.00 O ATOM 618 CB LYS A 44 2.435 -0.589 -13.133 1.00 0.00 C ATOM 619 CG LYS A 44 3.795 -0.014 -13.536 1.00 0.00 C ATOM 620 CD LYS A 44 3.822 0.334 -15.026 1.00 0.00 C ATOM 621 CE LYS A 44 3.617 1.834 -15.242 1.00 0.00 C ATOM 622 NZ LYS A 44 2.871 2.080 -16.497 1.00 0.00 N ATOM 0 H LYS A 44 2.712 -0.000 -10.748 1.00 0.00 H new ATOM 0 HA LYS A 44 1.805 1.411 -12.944 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.579 -1.438 -12.464 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.918 -0.964 -14.017 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.006 0.878 -12.946 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.580 -0.737 -13.313 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.775 0.028 -15.457 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.043 -0.222 -15.547 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.071 2.258 -14.399 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.583 2.337 -15.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.740 3.103 -16.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.406 1.693 -17.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.942 1.616 -16.445 1.00 0.00 H new ATOM 636 N HIS A 45 -0.384 -0.875 -12.040 1.00 0.00 N ATOM 637 CA HIS A 45 -1.793 -1.226 -12.109 1.00 0.00 C ATOM 638 C HIS A 45 -2.644 0.023 -11.872 1.00 0.00 C ATOM 639 O HIS A 45 -3.456 0.394 -12.718 1.00 0.00 O ATOM 640 CB HIS A 45 -2.119 -2.359 -11.134 1.00 0.00 C ATOM 641 CG HIS A 45 -3.576 -2.754 -11.117 1.00 0.00 C ATOM 642 ND1 HIS A 45 -4.069 -3.831 -11.834 1.00 0.00 N ATOM 643 CD2 HIS A 45 -4.640 -2.207 -10.463 1.00 0.00 C ATOM 644 CE1 HIS A 45 -5.373 -3.917 -11.614 1.00 0.00 C ATOM 645 NE2 HIS A 45 -5.725 -2.910 -10.765 1.00 0.00 N ATOM 0 H HIS A 45 0.199 -1.545 -11.538 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.030 -1.602 -13.104 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.520 -3.232 -11.393 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.823 -2.056 -10.129 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.606 -1.347 -9.810 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.040 -4.655 -12.034 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -6.667 -2.727 -10.419 1.00 0.00 H new ATOM 997 N LEU A 67 5.268 3.451 -3.253 1.00 0.00 N ATOM 998 CA LEU A 67 4.026 3.279 -2.519 1.00 0.00 C ATOM 999 C LEU A 67 4.287 3.487 -1.026 1.00 0.00 C ATOM 1000 O LEU A 67 5.268 2.976 -0.487 1.00 0.00 O ATOM 1001 CB LEU A 67 3.391 1.927 -2.850 1.00 0.00 C ATOM 1002 CG LEU A 67 3.225 0.959 -1.677 1.00 0.00 C ATOM 1003 CD1 LEU A 67 2.037 1.359 -0.799 1.00 0.00 C ATOM 1004 CD2 LEU A 67 3.113 -0.485 -2.169 1.00 0.00 C ATOM 0 HA LEU A 67 3.297 4.030 -2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.410 2.107 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.997 1.440 -3.614 1.00 0.00 H new ATOM 0 HG LEU A 67 4.119 1.019 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.942 0.654 0.027 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.198 2.362 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.124 1.346 -1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 67 2.996 -1.152 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.248 -0.580 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.016 -0.753 -2.718 1.00 0.00 H new ATOM 1016 N ILE A 68 3.393 4.238 -0.400 1.00 0.00 N ATOM 1017 CA ILE A 68 3.515 4.519 1.021 1.00 0.00 C ATOM 1018 C ILE A 68 2.597 3.578 1.803 1.00 0.00 C ATOM 1019 O ILE A 68 1.477 3.301 1.377 1.00 0.00 O ATOM 1020 CB ILE A 68 3.256 6.001 1.297 1.00 0.00 C ATOM 1021 CG1 ILE A 68 4.404 6.866 0.772 1.00 0.00 C ATOM 1022 CG2 ILE A 68 2.990 6.243 2.785 1.00 0.00 C ATOM 1023 CD1 ILE A 68 4.071 7.441 -0.606 1.00 0.00 C ATOM 0 H ILE A 68 2.581 4.661 -0.850 1.00 0.00 H new ATOM 0 HA ILE A 68 4.533 4.328 1.362 1.00 0.00 H new ATOM 0 HB ILE A 68 2.357 6.297 0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.601 7.679 1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 68 5.315 6.270 0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.809 7.304 2.954 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.115 5.672 3.096 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.856 5.926 3.366 1.00 0.00 H new ATOM 0 HD11 ILE A 68 4.903 8.052 -0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.898 6.626 -1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.174 8.056 -0.536 1.00 0.00 H new ATOM 1035 N TYR A 69 3.106 3.112 2.934 1.00 0.00 N ATOM 1036 CA TYR A 69 2.346 2.207 3.780 1.00 0.00 C ATOM 1037 C TYR A 69 2.552 2.537 5.260 1.00 0.00 C ATOM 1038 O TYR A 69 3.677 2.506 5.756 1.00 0.00 O ATOM 1039 CB TYR A 69 2.895 0.807 3.501 1.00 0.00 C ATOM 1040 CG TYR A 69 2.220 -0.300 4.315 1.00 0.00 C ATOM 1041 CD1 TYR A 69 0.977 -0.085 4.873 1.00 0.00 C ATOM 1042 CD2 TYR A 69 2.855 -1.512 4.489 1.00 0.00 C ATOM 1043 CE1 TYR A 69 0.342 -1.126 5.639 1.00 0.00 C ATOM 1044 CE2 TYR A 69 2.220 -2.554 5.255 1.00 0.00 C ATOM 1045 CZ TYR A 69 0.995 -2.309 5.792 1.00 0.00 C ATOM 1046 OH TYR A 69 0.395 -3.293 6.515 1.00 0.00 O ATOM 0 H TYR A 69 4.035 3.344 3.284 1.00 0.00 H new ATOM 0 HA TYR A 69 1.280 2.288 3.567 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.778 0.587 2.440 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.964 0.798 3.712 1.00 0.00 H new ATOM 0 HD1 TYR A 69 0.480 0.864 4.735 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.828 -1.680 4.051 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -0.631 -0.971 6.082 1.00 0.00 H new ATOM 0 HE2 TYR A 69 2.706 -3.508 5.399 1.00 0.00 H new ATOM 0 HH TYR A 69 -0.578 -3.211 6.434 1.00 0.00 H new ATOM 1056 N GLN A 70 1.447 2.846 5.924 1.00 0.00 N ATOM 1057 CA GLN A 70 1.493 3.182 7.337 1.00 0.00 C ATOM 1058 C GLN A 70 2.370 4.415 7.562 1.00 0.00 C ATOM 1059 O GLN A 70 2.826 4.661 8.677 1.00 0.00 O ATOM 1060 CB GLN A 70 1.990 1.996 8.166 1.00 0.00 C ATOM 1061 CG GLN A 70 0.820 1.132 8.643 1.00 0.00 C ATOM 1062 CD GLN A 70 0.835 0.983 10.166 1.00 0.00 C ATOM 1063 OE1 GLN A 70 1.866 1.058 10.814 1.00 0.00 O ATOM 1064 NE2 GLN A 70 -0.365 0.770 10.700 1.00 0.00 N ATOM 0 H GLN A 70 0.515 2.871 5.510 1.00 0.00 H new ATOM 0 HA GLN A 70 0.481 3.416 7.668 1.00 0.00 H new ATOM 0 HB2 GLN A 70 2.674 1.392 7.570 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.553 2.359 9.026 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.121 1.581 8.327 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.876 0.148 8.177 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -1.188 0.718 10.100 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.462 0.659 11.709 1.00 0.00 H new ATOM 1073 N GLY A 71 2.581 5.156 6.484 1.00 0.00 N ATOM 1074 CA GLY A 71 3.396 6.357 6.550 1.00 0.00 C ATOM 1075 C GLY A 71 4.758 6.132 5.891 1.00 0.00 C ATOM 1076 O GLY A 71 5.326 7.051 5.302 1.00 0.00 O ATOM 0 H GLY A 71 2.202 4.948 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.880 7.179 6.054 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.535 6.649 7.591 1.00 0.00 H new ATOM 1080 N ARG A 72 5.243 4.905 6.012 1.00 0.00 N ATOM 1081 CA ARG A 72 6.528 4.548 5.435 1.00 0.00 C ATOM 1082 C ARG A 72 6.382 4.285 3.935 1.00 0.00 C ATOM 1083 O ARG A 72 5.285 4.387 3.387 1.00 0.00 O ATOM 1084 CB ARG A 72 7.107 3.303 6.110 1.00 0.00 C ATOM 1085 CG ARG A 72 7.941 3.681 7.335 1.00 0.00 C ATOM 1086 CD ARG A 72 9.229 2.857 7.397 1.00 0.00 C ATOM 1087 NE ARG A 72 10.169 3.459 8.369 1.00 0.00 N ATOM 1088 CZ ARG A 72 10.064 3.325 9.698 1.00 0.00 C ATOM 1089 NH1 ARG A 72 9.060 2.608 10.221 1.00 0.00 N ATOM 1090 NH2 ARG A 72 10.963 3.907 10.503 1.00 0.00 N ATOM 0 H ARG A 72 4.769 4.146 6.501 1.00 0.00 H new ATOM 0 HA ARG A 72 7.208 5.385 5.596 1.00 0.00 H new ATOM 0 HB2 ARG A 72 6.297 2.637 6.408 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.726 2.754 5.400 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.186 4.743 7.299 1.00 0.00 H new ATOM 0 HG3 ARG A 72 7.357 3.519 8.241 1.00 0.00 H new ATOM 0 HD2 ARG A 72 9.001 1.831 7.687 1.00 0.00 H new ATOM 0 HD3 ARG A 72 9.691 2.814 6.411 1.00 0.00 H new ATOM 0 HE ARG A 72 10.946 4.011 8.004 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.376 2.165 9.607 1.00 0.00 H new ATOM 0 HH12 ARG A 72 8.979 2.506 11.233 1.00 0.00 H new ATOM 0 HH21 ARG A 72 11.727 4.452 10.104 1.00 0.00 H new ATOM 0 HH22 ARG A 72 10.883 3.805 11.515 1.00 0.00 H new ATOM 1104 N PHE A 73 7.503 3.953 3.313 1.00 0.00 N ATOM 1105 CA PHE A 73 7.514 3.675 1.887 1.00 0.00 C ATOM 1106 C PHE A 73 8.033 2.264 1.607 1.00 0.00 C ATOM 1107 O PHE A 73 9.034 1.840 2.184 1.00 0.00 O ATOM 1108 CB PHE A 73 8.459 4.691 1.240 1.00 0.00 C ATOM 1109 CG PHE A 73 8.004 6.144 1.385 1.00 0.00 C ATOM 1110 CD1 PHE A 73 7.991 6.734 2.611 1.00 0.00 C ATOM 1111 CD2 PHE A 73 7.611 6.846 0.289 1.00 0.00 C ATOM 1112 CE1 PHE A 73 7.569 8.083 2.745 1.00 0.00 C ATOM 1113 CE2 PHE A 73 7.189 8.195 0.423 1.00 0.00 C ATOM 1114 CZ PHE A 73 7.176 8.785 1.649 1.00 0.00 C ATOM 0 H PHE A 73 8.411 3.870 3.771 1.00 0.00 H new ATOM 0 HA PHE A 73 6.503 3.747 1.487 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.449 4.585 1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 73 8.558 4.456 0.180 1.00 0.00 H new ATOM 0 HD1 PHE A 73 8.302 6.176 3.482 1.00 0.00 H new ATOM 0 HD2 PHE A 73 7.620 6.377 -0.684 1.00 0.00 H new ATOM 0 HE1 PHE A 73 7.560 8.552 3.718 1.00 0.00 H new ATOM 0 HE2 PHE A 73 6.878 8.753 -0.448 1.00 0.00 H new ATOM 0 HZ PHE A 73 6.854 9.811 1.751 1.00 0.00 H new ATOM 1124 N LEU A 74 7.330 1.574 0.721 1.00 0.00 N ATOM 1125 CA LEU A 74 7.707 0.218 0.358 1.00 0.00 C ATOM 1126 C LEU A 74 8.587 0.256 -0.893 1.00 0.00 C ATOM 1127 O LEU A 74 8.510 1.197 -1.682 1.00 0.00 O ATOM 1128 CB LEU A 74 6.464 -0.662 0.209 1.00 0.00 C ATOM 1129 CG LEU A 74 5.564 -0.765 1.442 1.00 0.00 C ATOM 1130 CD1 LEU A 74 4.253 -1.478 1.105 1.00 0.00 C ATOM 1131 CD2 LEU A 74 6.299 -1.436 2.604 1.00 0.00 C ATOM 0 H LEU A 74 6.501 1.928 0.244 1.00 0.00 H new ATOM 0 HA LEU A 74 8.299 -0.238 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.869 -0.279 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.785 -1.666 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 74 5.309 0.245 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.631 -1.538 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.724 -0.921 0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.468 -2.484 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.636 -1.496 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.604 -2.440 2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.181 -0.850 2.864 1.00 0.00 H new ATOM 1143 N HIS A 75 9.403 -0.778 -1.036 1.00 0.00 N ATOM 1144 CA HIS A 75 10.296 -0.874 -2.178 1.00 0.00 C ATOM 1145 C HIS A 75 9.493 -1.240 -3.428 1.00 0.00 C ATOM 1146 O HIS A 75 8.373 -1.738 -3.327 1.00 0.00 O ATOM 1147 CB HIS A 75 11.434 -1.856 -1.895 1.00 0.00 C ATOM 1148 CG HIS A 75 12.797 -1.351 -2.304 1.00 0.00 C ATOM 1149 ND1 HIS A 75 13.434 -1.765 -3.462 1.00 0.00 N ATOM 1150 CD2 HIS A 75 13.637 -0.462 -1.700 1.00 0.00 C ATOM 1151 CE1 HIS A 75 14.603 -1.147 -3.539 1.00 0.00 C ATOM 1152 NE2 HIS A 75 14.728 -0.341 -2.446 1.00 0.00 N ATOM 0 H HIS A 75 9.464 -1.557 -0.380 1.00 0.00 H new ATOM 0 HA HIS A 75 10.765 0.093 -2.361 1.00 0.00 H new ATOM 0 HB2 HIS A 75 11.447 -2.084 -0.829 1.00 0.00 H new ATOM 0 HB3 HIS A 75 11.232 -2.791 -2.418 1.00 0.00 H new ATOM 0 HD2 HIS A 75 13.446 0.056 -0.772 1.00 0.00 H new ATOM 0 HE1 HIS A 75 15.330 -1.261 -4.329 1.00 0.00 H new ATOM 0 HE2 HIS A 75 15.528 0.256 -2.236 1.00 0.00 H new ATOM 1160 N GLY A 76 10.098 -0.980 -4.577 1.00 0.00 N ATOM 1161 CA GLY A 76 9.454 -1.276 -5.846 1.00 0.00 C ATOM 1162 C GLY A 76 9.576 -2.762 -6.189 1.00 0.00 C ATOM 1163 O GLY A 76 8.779 -3.292 -6.961 1.00 0.00 O ATOM 0 H GLY A 76 11.027 -0.568 -4.656 1.00 0.00 H new ATOM 0 HA2 GLY A 76 8.402 -0.995 -5.798 1.00 0.00 H new ATOM 0 HA3 GLY A 76 9.908 -0.678 -6.636 1.00 0.00 H new ATOM 1167 N ASN A 77 10.582 -3.392 -5.599 1.00 0.00 N ATOM 1168 CA ASN A 77 10.819 -4.807 -5.833 1.00 0.00 C ATOM 1169 C ASN A 77 10.074 -5.625 -4.776 1.00 0.00 C ATOM 1170 O ASN A 77 9.871 -6.826 -4.947 1.00 0.00 O ATOM 1171 CB ASN A 77 12.308 -5.140 -5.728 1.00 0.00 C ATOM 1172 CG ASN A 77 12.809 -5.820 -7.003 1.00 0.00 C ATOM 1173 OD1 ASN A 77 12.460 -6.946 -7.316 1.00 0.00 O ATOM 1174 ND2 ASN A 77 13.646 -5.075 -7.720 1.00 0.00 N ATOM 0 H ASN A 77 11.242 -2.949 -4.960 1.00 0.00 H new ATOM 0 HA ASN A 77 10.466 -5.048 -6.836 1.00 0.00 H new ATOM 0 HB2 ASN A 77 12.877 -4.227 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 77 12.479 -5.793 -4.872 1.00 0.00 H new ATOM 0 HD21 ASN A 77 14.037 -5.439 -8.589 1.00 0.00 H new ATOM 0 HD22 ASN A 77 13.897 -4.139 -7.401 1.00 0.00 H new ATOM 1181 N VAL A 78 9.689 -4.943 -3.708 1.00 0.00 N ATOM 1182 CA VAL A 78 8.972 -5.592 -2.624 1.00 0.00 C ATOM 1183 C VAL A 78 7.677 -6.199 -3.167 1.00 0.00 C ATOM 1184 O VAL A 78 7.105 -5.692 -4.131 1.00 0.00 O ATOM 1185 CB VAL A 78 8.735 -4.599 -1.485 1.00 0.00 C ATOM 1186 CG1 VAL A 78 7.577 -5.053 -0.593 1.00 0.00 C ATOM 1187 CG2 VAL A 78 10.010 -4.391 -0.665 1.00 0.00 C ATOM 0 H VAL A 78 9.860 -3.947 -3.570 1.00 0.00 H new ATOM 0 HA VAL A 78 9.564 -6.407 -2.208 1.00 0.00 H new ATOM 0 HB VAL A 78 8.461 -3.641 -1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 78 7.430 -4.329 0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 78 6.666 -5.126 -1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.809 -6.028 -0.164 1.00 0.00 H new ATOM 0 HG21 VAL A 78 9.814 -3.681 0.138 1.00 0.00 H new ATOM 0 HG22 VAL A 78 10.328 -5.343 -0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 78 10.798 -4.001 -1.310 1.00 0.00 H new ATOM 1197 N THR A 79 7.251 -7.277 -2.524 1.00 0.00 N ATOM 1198 CA THR A 79 6.034 -7.959 -2.930 1.00 0.00 C ATOM 1199 C THR A 79 5.206 -8.348 -1.703 1.00 0.00 C ATOM 1200 O THR A 79 5.753 -8.805 -0.701 1.00 0.00 O ATOM 1201 CB THR A 79 6.429 -9.153 -3.801 1.00 0.00 C ATOM 1202 OG1 THR A 79 7.416 -9.833 -3.030 1.00 0.00 O ATOM 1203 CG2 THR A 79 7.172 -8.732 -5.070 1.00 0.00 C ATOM 0 H THR A 79 7.727 -7.695 -1.725 1.00 0.00 H new ATOM 0 HA THR A 79 5.393 -7.306 -3.522 1.00 0.00 H new ATOM 0 HB THR A 79 5.536 -9.715 -4.074 1.00 0.00 H new ATOM 0 HG1 THR A 79 7.727 -10.623 -3.520 1.00 0.00 H new ATOM 0 HG21 THR A 79 7.429 -9.617 -5.652 1.00 0.00 H new ATOM 0 HG22 THR A 79 6.534 -8.079 -5.666 1.00 0.00 H new ATOM 0 HG23 THR A 79 8.083 -8.199 -4.798 1.00 0.00 H new ATOM 1211 N LEU A 80 3.901 -8.153 -1.824 1.00 0.00 N ATOM 1212 CA LEU A 80 2.993 -8.478 -0.737 1.00 0.00 C ATOM 1213 C LEU A 80 3.438 -9.787 -0.080 1.00 0.00 C ATOM 1214 O LEU A 80 3.289 -9.960 1.128 1.00 0.00 O ATOM 1215 CB LEU A 80 1.547 -8.502 -1.237 1.00 0.00 C ATOM 1216 CG LEU A 80 0.953 -7.150 -1.636 1.00 0.00 C ATOM 1217 CD1 LEU A 80 -0.396 -7.328 -2.335 1.00 0.00 C ATOM 1218 CD2 LEU A 80 0.853 -6.217 -0.427 1.00 0.00 C ATOM 0 H LEU A 80 3.451 -7.774 -2.657 1.00 0.00 H new ATOM 0 HA LEU A 80 3.028 -7.707 0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.492 -9.169 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.921 -8.936 -0.457 1.00 0.00 H new ATOM 0 HG LEU A 80 1.627 -6.679 -2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.796 -6.351 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.263 -7.930 -3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.091 -7.830 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.428 -5.263 -0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 80 0.213 -6.670 0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.847 -6.053 -0.011 1.00 0.00 H new ATOM 1230 N GLY A 81 3.976 -10.673 -0.905 1.00 0.00 N ATOM 1231 CA GLY A 81 4.444 -11.960 -0.419 1.00 0.00 C ATOM 1232 C GLY A 81 5.465 -11.783 0.706 1.00 0.00 C ATOM 1233 O GLY A 81 5.328 -12.379 1.773 1.00 0.00 O ATOM 0 H GLY A 81 4.098 -10.525 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.598 -12.546 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.894 -12.520 -1.238 1.00 0.00 H new ATOM 1237 N ALA A 82 6.467 -10.961 0.428 1.00 0.00 N ATOM 1238 CA ALA A 82 7.511 -10.698 1.404 1.00 0.00 C ATOM 1239 C ALA A 82 6.915 -9.937 2.590 1.00 0.00 C ATOM 1240 O ALA A 82 7.487 -9.932 3.679 1.00 0.00 O ATOM 1241 CB ALA A 82 8.654 -9.932 0.735 1.00 0.00 C ATOM 0 H ALA A 82 6.578 -10.469 -0.459 1.00 0.00 H new ATOM 0 HA ALA A 82 7.924 -11.632 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.437 -9.735 1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 82 9.062 -10.528 -0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 82 8.278 -8.987 0.342 1.00 0.00 H new ATOM 1247 N LEU A 83 5.774 -9.313 2.338 1.00 0.00 N ATOM 1248 CA LEU A 83 5.094 -8.551 3.372 1.00 0.00 C ATOM 1249 C LEU A 83 4.181 -9.483 4.171 1.00 0.00 C ATOM 1250 O LEU A 83 3.536 -9.057 5.127 1.00 0.00 O ATOM 1251 CB LEU A 83 4.366 -7.352 2.762 1.00 0.00 C ATOM 1252 CG LEU A 83 5.252 -6.294 2.100 1.00 0.00 C ATOM 1253 CD1 LEU A 83 4.405 -5.205 1.439 1.00 0.00 C ATOM 1254 CD2 LEU A 83 6.254 -5.714 3.100 1.00 0.00 C ATOM 0 H LEU A 83 5.303 -9.319 1.433 1.00 0.00 H new ATOM 0 HA LEU A 83 5.816 -8.134 4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.659 -7.721 2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.782 -6.869 3.546 1.00 0.00 H new ATOM 0 HG LEU A 83 5.828 -6.776 1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 83 5.059 -4.466 0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.767 -5.653 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.785 -4.719 2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 83 6.871 -4.965 2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 83 5.716 -5.251 3.927 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.890 -6.512 3.482 1.00 0.00 H new ATOM 1266 N LYS A 84 4.157 -10.739 3.749 1.00 0.00 N ATOM 1267 CA LYS A 84 3.334 -11.736 4.413 1.00 0.00 C ATOM 1268 C LYS A 84 2.079 -11.064 4.972 1.00 0.00 C ATOM 1269 O LYS A 84 1.715 -11.283 6.127 1.00 0.00 O ATOM 1270 CB LYS A 84 4.150 -12.489 5.466 1.00 0.00 C ATOM 1271 CG LYS A 84 4.888 -11.515 6.387 1.00 0.00 C ATOM 1272 CD LYS A 84 3.946 -10.945 7.450 1.00 0.00 C ATOM 1273 CE LYS A 84 4.730 -10.438 8.662 1.00 0.00 C ATOM 1274 NZ LYS A 84 3.808 -10.074 9.761 1.00 0.00 N ATOM 0 H LYS A 84 4.694 -11.089 2.956 1.00 0.00 H new ATOM 0 HA LYS A 84 3.001 -12.491 3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.490 -13.125 6.057 1.00 0.00 H new ATOM 0 HB3 LYS A 84 4.868 -13.145 4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.721 -12.026 6.870 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.312 -10.702 5.798 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.361 -10.130 7.024 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.240 -11.713 7.765 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.424 -11.207 9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.328 -9.572 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.357 -9.732 10.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 3.163 -9.325 9.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.256 -10.909 10.042 1.00 0.00 H new ATOM 1288 N LEU A 85 1.451 -10.259 4.128 1.00 0.00 N ATOM 1289 CA LEU A 85 0.244 -9.553 4.523 1.00 0.00 C ATOM 1290 C LEU A 85 -0.899 -10.558 4.684 1.00 0.00 C ATOM 1291 O LEU A 85 -0.928 -11.584 4.007 1.00 0.00 O ATOM 1292 CB LEU A 85 -0.064 -8.424 3.538 1.00 0.00 C ATOM 1293 CG LEU A 85 -0.057 -7.008 4.117 1.00 0.00 C ATOM 1294 CD1 LEU A 85 1.092 -6.828 5.111 1.00 0.00 C ATOM 1295 CD2 LEU A 85 -0.021 -5.960 3.003 1.00 0.00 C ATOM 0 H LEU A 85 1.756 -10.080 3.171 1.00 0.00 H new ATOM 0 HA LEU A 85 0.384 -9.070 5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.664 -8.467 2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.043 -8.610 3.097 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.986 -6.860 4.668 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.074 -5.813 5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.980 -7.539 5.929 1.00 0.00 H new ATOM 0 HD13 LEU A 85 2.041 -7.003 4.605 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.017 -4.962 3.442 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.879 -6.097 2.404 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.900 -6.073 2.368 1.00 0.00 H new ATOM 1307 N PRO A 86 -1.838 -10.217 5.607 1.00 0.00 N ATOM 1308 CA PRO A 86 -2.980 -11.078 5.866 1.00 0.00 C ATOM 1309 C PRO A 86 -4.007 -10.980 4.736 1.00 0.00 C ATOM 1310 O PRO A 86 -4.406 -9.883 4.348 1.00 0.00 O ATOM 1311 CB PRO A 86 -3.526 -10.614 7.206 1.00 0.00 C ATOM 1312 CG PRO A 86 -2.962 -9.220 7.427 1.00 0.00 C ATOM 1313 CD PRO A 86 -1.836 -9.009 6.427 1.00 0.00 C ATOM 0 HA PRO A 86 -2.711 -12.134 5.904 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -4.616 -10.598 7.199 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.223 -11.289 8.006 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.739 -8.468 7.291 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.592 -9.115 8.447 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.006 -8.119 5.821 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -0.879 -8.874 6.931 1.00 0.00 H new ATOM 1321 N PHE A 87 -4.405 -12.142 4.239 1.00 0.00 N ATOM 1322 CA PHE A 87 -5.378 -12.201 3.161 1.00 0.00 C ATOM 1323 C PHE A 87 -6.777 -11.843 3.665 1.00 0.00 C ATOM 1324 O PHE A 87 -7.011 -11.789 4.871 1.00 0.00 O ATOM 1325 CB PHE A 87 -5.387 -13.641 2.645 1.00 0.00 C ATOM 1326 CG PHE A 87 -4.049 -14.102 2.064 1.00 0.00 C ATOM 1327 CD1 PHE A 87 -3.230 -13.208 1.449 1.00 0.00 C ATOM 1328 CD2 PHE A 87 -3.678 -15.407 2.163 1.00 0.00 C ATOM 1329 CE1 PHE A 87 -1.988 -13.636 0.910 1.00 0.00 C ATOM 1330 CE2 PHE A 87 -2.437 -15.836 1.623 1.00 0.00 C ATOM 1331 CZ PHE A 87 -1.617 -14.941 1.008 1.00 0.00 C ATOM 0 H PHE A 87 -4.071 -13.050 4.563 1.00 0.00 H new ATOM 0 HA PHE A 87 -5.110 -11.491 2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -5.666 -14.307 3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -6.156 -13.737 1.879 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.524 -12.172 1.370 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -4.328 -16.117 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -1.338 -12.925 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -2.144 -16.873 1.700 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.672 -15.267 0.598 1.00 0.00 H new ATOM 1341 N GLY A 88 -7.671 -11.608 2.716 1.00 0.00 N ATOM 1342 CA GLY A 88 -9.042 -11.258 3.049 1.00 0.00 C ATOM 1343 C GLY A 88 -9.084 -10.089 4.035 1.00 0.00 C ATOM 1344 O GLY A 88 -9.908 -10.072 4.948 1.00 0.00 O ATOM 0 H GLY A 88 -7.473 -11.653 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -9.584 -10.993 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -9.547 -12.122 3.481 1.00 0.00 H new ATOM 1348 N LYS A 89 -8.186 -9.139 3.817 1.00 0.00 N ATOM 1349 CA LYS A 89 -8.110 -7.970 4.676 1.00 0.00 C ATOM 1350 C LYS A 89 -8.003 -6.713 3.809 1.00 0.00 C ATOM 1351 O LYS A 89 -7.956 -6.802 2.583 1.00 0.00 O ATOM 1352 CB LYS A 89 -6.972 -8.119 5.686 1.00 0.00 C ATOM 1353 CG LYS A 89 -7.407 -8.971 6.880 1.00 0.00 C ATOM 1354 CD LYS A 89 -7.415 -8.146 8.169 1.00 0.00 C ATOM 1355 CE LYS A 89 -8.157 -8.883 9.286 1.00 0.00 C ATOM 1356 NZ LYS A 89 -8.542 -7.941 10.361 1.00 0.00 N ATOM 0 H LYS A 89 -7.505 -9.155 3.058 1.00 0.00 H new ATOM 0 HA LYS A 89 -9.019 -7.873 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.109 -8.578 5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.657 -7.135 6.032 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.402 -9.377 6.698 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -6.732 -9.819 6.991 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -6.391 -7.942 8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.890 -7.182 7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.046 -9.367 8.882 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -7.523 -9.670 9.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.045 -8.457 11.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -7.688 -7.499 10.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.164 -7.205 9.971 1.00 0.00 H new ATOM 1370 N THR A 90 -7.967 -5.571 4.481 1.00 0.00 N ATOM 1371 CA THR A 90 -7.865 -4.298 3.788 1.00 0.00 C ATOM 1372 C THR A 90 -6.723 -3.464 4.369 1.00 0.00 C ATOM 1373 O THR A 90 -6.734 -3.129 5.553 1.00 0.00 O ATOM 1374 CB THR A 90 -9.227 -3.605 3.870 1.00 0.00 C ATOM 1375 OG1 THR A 90 -10.128 -4.540 3.284 1.00 0.00 O ATOM 1376 CG2 THR A 90 -9.316 -2.380 2.959 1.00 0.00 C ATOM 0 H THR A 90 -8.007 -5.501 5.498 1.00 0.00 H new ATOM 0 HA THR A 90 -7.619 -4.439 2.736 1.00 0.00 H new ATOM 0 HB THR A 90 -9.421 -3.306 4.900 1.00 0.00 H new ATOM 0 HG1 THR A 90 -11.036 -4.172 3.297 1.00 0.00 H new ATOM 0 HG21 THR A 90 -10.302 -1.926 3.055 1.00 0.00 H new ATOM 0 HG22 THR A 90 -8.553 -1.656 3.247 1.00 0.00 H new ATOM 0 HG23 THR A 90 -9.156 -2.684 1.924 1.00 0.00 H new ATOM 1384 N THR A 91 -5.764 -3.151 3.510 1.00 0.00 N ATOM 1385 CA THR A 91 -4.616 -2.362 3.924 1.00 0.00 C ATOM 1386 C THR A 91 -4.755 -0.920 3.432 1.00 0.00 C ATOM 1387 O THR A 91 -5.328 -0.675 2.372 1.00 0.00 O ATOM 1388 CB THR A 91 -3.354 -3.060 3.413 1.00 0.00 C ATOM 1389 OG1 THR A 91 -3.120 -4.095 4.364 1.00 0.00 O ATOM 1390 CG2 THR A 91 -2.112 -2.172 3.516 1.00 0.00 C ATOM 0 H THR A 91 -5.758 -3.430 2.529 1.00 0.00 H new ATOM 0 HA THR A 91 -4.551 -2.297 5.010 1.00 0.00 H new ATOM 0 HB THR A 91 -3.501 -3.361 2.376 1.00 0.00 H new ATOM 0 HG1 THR A 91 -2.320 -4.599 4.108 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.245 -2.715 3.141 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.260 -1.269 2.923 1.00 0.00 H new ATOM 0 HG23 THR A 91 -1.946 -1.898 4.558 1.00 0.00 H new ATOM 1398 N VAL A 92 -4.220 -0.004 4.226 1.00 0.00 N ATOM 1399 CA VAL A 92 -4.277 1.407 3.884 1.00 0.00 C ATOM 1400 C VAL A 92 -2.910 1.858 3.367 1.00 0.00 C ATOM 1401 O VAL A 92 -1.896 1.670 4.037 1.00 0.00 O ATOM 1402 CB VAL A 92 -4.758 2.218 5.089 1.00 0.00 C ATOM 1403 CG1 VAL A 92 -4.624 3.720 4.828 1.00 0.00 C ATOM 1404 CG2 VAL A 92 -6.196 1.852 5.459 1.00 0.00 C ATOM 0 H VAL A 92 -3.745 -0.211 5.105 1.00 0.00 H new ATOM 0 HA VAL A 92 -4.999 1.578 3.085 1.00 0.00 H new ATOM 0 HB VAL A 92 -4.121 1.967 5.937 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -4.973 4.273 5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.579 3.964 4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -5.225 3.994 3.961 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -6.512 2.443 6.318 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -6.853 2.059 4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -6.249 0.792 5.708 1.00 0.00 H new ATOM 1414 N MET A 93 -2.926 2.444 2.178 1.00 0.00 N ATOM 1415 CA MET A 93 -1.700 2.923 1.563 1.00 0.00 C ATOM 1416 C MET A 93 -1.972 4.135 0.669 1.00 0.00 C ATOM 1417 O MET A 93 -3.023 4.220 0.036 1.00 0.00 O ATOM 1418 CB MET A 93 -1.075 1.803 0.729 1.00 0.00 C ATOM 1419 CG MET A 93 -0.466 0.725 1.628 1.00 0.00 C ATOM 1420 SD MET A 93 0.133 -0.632 0.634 1.00 0.00 S ATOM 1421 CE MET A 93 0.643 -1.758 1.921 1.00 0.00 C ATOM 0 H MET A 93 -3.769 2.598 1.625 1.00 0.00 H new ATOM 0 HA MET A 93 -1.013 3.225 2.354 1.00 0.00 H new ATOM 0 HB2 MET A 93 -1.833 1.358 0.084 1.00 0.00 H new ATOM 0 HB3 MET A 93 -0.305 2.216 0.078 1.00 0.00 H new ATOM 0 HG2 MET A 93 0.351 1.147 2.213 1.00 0.00 H new ATOM 0 HG3 MET A 93 -1.213 0.366 2.336 1.00 0.00 H new ATOM 0 HE1 MET A 93 1.731 -1.813 1.946 1.00 0.00 H new ATOM 0 HE2 MET A 93 0.275 -1.402 2.883 1.00 0.00 H new ATOM 0 HE3 MET A 93 0.234 -2.749 1.721 1.00 0.00 H new ATOM 1431 N HIS A 94 -1.006 5.042 0.647 1.00 0.00 N ATOM 1432 CA HIS A 94 -1.128 6.244 -0.159 1.00 0.00 C ATOM 1433 C HIS A 94 -0.243 6.122 -1.401 1.00 0.00 C ATOM 1434 O HIS A 94 0.720 5.357 -1.408 1.00 0.00 O ATOM 1435 CB HIS A 94 -0.815 7.490 0.673 1.00 0.00 C ATOM 1436 CG HIS A 94 -1.946 7.929 1.571 1.00 0.00 C ATOM 1437 ND1 HIS A 94 -2.931 7.209 2.181 1.00 0.00 N flip ATOM 1438 CD2 HIS A 94 -2.151 9.251 1.927 1.00 0.00 C flip ATOM 1439 CE1 HIS A 94 -3.695 8.045 2.873 1.00 0.00 C flip ATOM 1440 NE2 HIS A 94 -3.213 9.312 2.716 1.00 0.00 N flip ATOM 0 H HIS A 94 -0.136 4.968 1.174 1.00 0.00 H new ATOM 0 HA HIS A 94 -2.158 6.355 -0.500 1.00 0.00 H new ATOM 0 HB2 HIS A 94 0.066 7.294 1.285 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.560 8.309 0.000 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -1.547 10.090 1.614 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -4.556 7.768 3.463 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -3.602 10.158 3.133 1.00 0.00 H new