USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 608 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 23 GLN :FLIP amide:sc= 0 F(o=-1,f=1.2) USER MOD Set 1.2: A 43 LYS NZ :NH3+ -176:sc= 1.22 (180deg=1.16) USER MOD Set 2.1: A 29 TYR OH : rot 21:sc= 0.243 USER MOD Set 2.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 73 HIS : no HD1:sc= -2.97 K(o=-2.7,f=-3.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -150:sc= 0.418 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.88 X(o=-0.88,f=-1.3) USER MOD Single : A 39 CYS SG : rot -158:sc= -3.55! USER MOD Single : A 42 MET CE :methyl -146:sc=-0.000444 (180deg=-0.113) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 86:sc= 0.765 USER MOD Single : A 48 ASN : amide:sc= -1.48 K(o=-1.5,f=-5.8!) USER MOD Single : A 49 GLN : amide:sc= -1.35 K(o=-1.3,f=-4.8!) USER MOD Single : A 50 SER OG : rot 173:sc= 1.08 USER MOD Single : A 57 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00984) USER MOD Single : A 59 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0518) USER MOD Single : A 62 ASN : amide:sc=-0.000286 X(o=-0.00029,f=0.2) USER MOD Single : A 63 CYS SG : rot 128:sc= -3.28! USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 150:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.14) USER MOD Single : A 83 LYS NZ :NH3+ 156:sc= -0.57 (180deg=-1.7!) USER MOD Single : A 85 CYS SG : rot -150:sc= -2.68 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 8 -3.105 12.508 -9.523 1.00 0.00 N ATOM 152 CA GLU A 8 -2.448 11.257 -9.164 1.00 0.00 C ATOM 153 C GLU A 8 -0.945 11.461 -8.989 1.00 0.00 C ATOM 154 O GLU A 8 -0.162 10.519 -9.109 1.00 0.00 O ATOM 155 CB GLU A 8 -2.707 10.193 -10.233 1.00 0.00 C ATOM 156 CG GLU A 8 -4.170 10.067 -10.622 1.00 0.00 C ATOM 157 CD GLU A 8 -4.484 8.740 -11.287 1.00 0.00 C ATOM 158 OE1 GLU A 8 -4.084 7.692 -10.737 1.00 0.00 O ATOM 159 OE2 GLU A 8 -5.130 8.749 -12.356 1.00 0.00 O ATOM 0 HA GLU A 8 -2.865 10.918 -8.215 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.123 10.432 -11.121 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.352 9.229 -9.868 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.790 10.179 -9.732 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.434 10.880 -11.299 1.00 0.00 H new ATOM 166 N ILE A 9 -0.552 12.699 -8.705 1.00 0.00 N ATOM 167 CA ILE A 9 0.855 13.027 -8.514 1.00 0.00 C ATOM 168 C ILE A 9 1.416 12.339 -7.274 1.00 0.00 C ATOM 169 O ILE A 9 2.324 11.514 -7.367 1.00 0.00 O ATOM 170 CB ILE A 9 1.065 14.547 -8.382 1.00 0.00 C ATOM 171 CG1 ILE A 9 0.544 15.266 -9.629 1.00 0.00 C ATOM 172 CG2 ILE A 9 2.537 14.861 -8.160 1.00 0.00 C ATOM 173 CD1 ILE A 9 0.864 16.744 -9.653 1.00 0.00 C ATOM 0 H ILE A 9 -1.188 13.490 -8.602 1.00 0.00 H new ATOM 0 HA ILE A 9 1.385 12.670 -9.397 1.00 0.00 H new ATOM 0 HB ILE A 9 0.503 14.903 -7.518 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.971 14.796 -10.515 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.537 15.136 -9.689 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.669 15.939 -8.069 1.00 0.00 H new ATOM 0 HG22 ILE A 9 2.879 14.375 -7.246 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.119 14.494 -9.006 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.465 17.188 -10.565 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.414 17.228 -8.786 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.945 16.883 -9.625 1.00 0.00 H new ATOM 185 N GLY A 10 0.868 12.684 -6.113 1.00 0.00 N ATOM 186 CA GLY A 10 1.325 12.088 -4.871 1.00 0.00 C ATOM 187 C GLY A 10 0.688 10.739 -4.605 1.00 0.00 C ATOM 188 O GLY A 10 0.659 10.270 -3.467 1.00 0.00 O ATOM 0 H GLY A 10 0.116 13.365 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.409 11.974 -4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.100 12.762 -4.044 1.00 0.00 H new ATOM 192 N LYS A 11 0.174 10.112 -5.658 1.00 0.00 N ATOM 193 CA LYS A 11 -0.467 8.808 -5.535 1.00 0.00 C ATOM 194 C LYS A 11 0.499 7.689 -5.910 1.00 0.00 C ATOM 195 O LYS A 11 1.348 7.856 -6.787 1.00 0.00 O ATOM 196 CB LYS A 11 -1.711 8.742 -6.424 1.00 0.00 C ATOM 197 CG LYS A 11 -2.575 7.519 -6.171 1.00 0.00 C ATOM 198 CD LYS A 11 -3.962 7.682 -6.773 1.00 0.00 C ATOM 199 CE LYS A 11 -4.815 8.639 -5.954 1.00 0.00 C ATOM 200 NZ LYS A 11 -5.529 7.940 -4.851 1.00 0.00 N ATOM 0 H LYS A 11 0.189 10.486 -6.607 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.764 8.674 -4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.310 9.639 -6.264 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.401 8.748 -7.469 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.094 6.638 -6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.661 7.349 -5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.875 8.053 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.453 6.710 -6.827 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.183 9.423 -5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.541 9.126 -6.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.099 8.626 -4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.152 7.208 -5.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.836 7.496 -4.215 1.00 0.00 H new ATOM 214 N LEU A 12 0.364 6.549 -5.242 1.00 0.00 N ATOM 215 CA LEU A 12 1.224 5.401 -5.507 1.00 0.00 C ATOM 216 C LEU A 12 0.405 4.118 -5.612 1.00 0.00 C ATOM 217 O LEU A 12 -0.017 3.555 -4.602 1.00 0.00 O ATOM 218 CB LEU A 12 2.274 5.260 -4.403 1.00 0.00 C ATOM 219 CG LEU A 12 3.508 4.428 -4.752 1.00 0.00 C ATOM 220 CD1 LEU A 12 4.369 5.154 -5.775 1.00 0.00 C ATOM 221 CD2 LEU A 12 4.314 4.117 -3.499 1.00 0.00 C ATOM 0 H LEU A 12 -0.333 6.395 -4.513 1.00 0.00 H new ATOM 0 HA LEU A 12 1.727 5.568 -6.460 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.603 6.258 -4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.796 4.816 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 12 3.176 3.486 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.243 4.547 -6.011 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.790 5.325 -6.682 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.692 6.111 -5.365 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.189 3.524 -3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.636 5.048 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.696 3.556 -2.799 1.00 0.00 H new ATOM 233 N PHE A 13 0.185 3.662 -6.840 1.00 0.00 N ATOM 234 CA PHE A 13 -0.583 2.445 -7.078 1.00 0.00 C ATOM 235 C PHE A 13 0.300 1.208 -6.935 1.00 0.00 C ATOM 236 O PHE A 13 1.185 0.966 -7.755 1.00 0.00 O ATOM 237 CB PHE A 13 -1.212 2.478 -8.472 1.00 0.00 C ATOM 238 CG PHE A 13 -1.654 1.129 -8.962 1.00 0.00 C ATOM 239 CD1 PHE A 13 -0.771 0.298 -9.633 1.00 0.00 C ATOM 240 CD2 PHE A 13 -2.952 0.691 -8.752 1.00 0.00 C ATOM 241 CE1 PHE A 13 -1.175 -0.944 -10.085 1.00 0.00 C ATOM 242 CE2 PHE A 13 -3.361 -0.550 -9.202 1.00 0.00 C ATOM 243 CZ PHE A 13 -2.471 -1.369 -9.869 1.00 0.00 C ATOM 0 H PHE A 13 0.528 4.117 -7.686 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.375 2.393 -6.331 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.070 3.150 -8.459 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.492 2.894 -9.177 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.244 0.625 -9.805 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.652 1.327 -8.231 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.477 -1.582 -10.607 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.376 -0.879 -9.032 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.788 -2.340 -10.221 1.00 0.00 H new ATOM 253 N VAL A 14 0.052 0.430 -5.886 1.00 0.00 N ATOM 254 CA VAL A 14 0.823 -0.782 -5.635 1.00 0.00 C ATOM 255 C VAL A 14 0.192 -1.987 -6.324 1.00 0.00 C ATOM 256 O VAL A 14 -0.970 -2.312 -6.089 1.00 0.00 O ATOM 257 CB VAL A 14 0.939 -1.070 -4.127 1.00 0.00 C ATOM 258 CG1 VAL A 14 2.008 -2.121 -3.864 1.00 0.00 C ATOM 259 CG2 VAL A 14 1.239 0.210 -3.361 1.00 0.00 C ATOM 0 H VAL A 14 -0.676 0.617 -5.197 1.00 0.00 H new ATOM 0 HA VAL A 14 1.820 -0.614 -6.043 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.016 -1.461 -3.776 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.075 -2.311 -2.793 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.746 -3.044 -4.381 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.970 -1.761 -4.230 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.318 -0.013 -2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.180 0.633 -3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.435 0.928 -3.523 1.00 0.00 H new ATOM 269 N GLY A 15 0.969 -2.647 -7.178 1.00 0.00 N ATOM 270 CA GLY A 15 0.470 -3.810 -7.889 1.00 0.00 C ATOM 271 C GLY A 15 1.162 -5.090 -7.465 1.00 0.00 C ATOM 272 O GLY A 15 2.359 -5.261 -7.692 1.00 0.00 O ATOM 0 H GLY A 15 1.935 -2.397 -7.390 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.602 -3.906 -7.716 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.608 -3.664 -8.960 1.00 0.00 H new ATOM 276 N GLY A 16 0.407 -5.992 -6.845 1.00 0.00 N ATOM 277 CA GLY A 16 0.973 -7.250 -6.396 1.00 0.00 C ATOM 278 C GLY A 16 0.699 -7.519 -4.930 1.00 0.00 C ATOM 279 O GLY A 16 1.520 -8.123 -4.237 1.00 0.00 O ATOM 0 H GLY A 16 -0.586 -5.874 -6.646 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.563 -8.063 -6.994 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.050 -7.241 -6.566 1.00 0.00 H new ATOM 283 N LEU A 17 -0.457 -7.070 -4.454 1.00 0.00 N ATOM 284 CA LEU A 17 -0.837 -7.264 -3.058 1.00 0.00 C ATOM 285 C LEU A 17 -1.269 -8.704 -2.807 1.00 0.00 C ATOM 286 O LEU A 17 -1.477 -9.473 -3.746 1.00 0.00 O ATOM 287 CB LEU A 17 -1.968 -6.306 -2.680 1.00 0.00 C ATOM 288 CG LEU A 17 -1.559 -4.859 -2.403 1.00 0.00 C ATOM 289 CD1 LEU A 17 -0.804 -4.760 -1.087 1.00 0.00 C ATOM 290 CD2 LEU A 17 -0.714 -4.316 -3.547 1.00 0.00 C ATOM 0 H LEU A 17 -1.148 -6.569 -5.013 1.00 0.00 H new ATOM 0 HA LEU A 17 0.033 -7.052 -2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.702 -6.307 -3.486 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.467 -6.697 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.463 -4.254 -2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.521 -3.723 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.442 -5.109 -0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.093 -5.378 -1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.432 -3.285 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.185 -4.923 -3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.289 -4.350 -4.472 1.00 0.00 H new ATOM 302 N ASP A 18 -1.405 -9.063 -1.535 1.00 0.00 N ATOM 303 CA ASP A 18 -1.816 -10.410 -1.160 1.00 0.00 C ATOM 304 C ASP A 18 -3.167 -10.389 -0.450 1.00 0.00 C ATOM 305 O ASP A 18 -3.492 -9.434 0.256 1.00 0.00 O ATOM 306 CB ASP A 18 -0.763 -11.056 -0.258 1.00 0.00 C ATOM 307 CG ASP A 18 -0.990 -12.544 -0.076 1.00 0.00 C ATOM 308 OD1 ASP A 18 -2.160 -12.950 0.076 1.00 0.00 O ATOM 309 OD2 ASP A 18 0.004 -13.301 -0.084 1.00 0.00 O ATOM 0 H ASP A 18 -1.236 -8.439 -0.746 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.914 -10.999 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.227 -10.892 -0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.775 -10.568 0.717 1.00 0.00 H new ATOM 314 N TRP A 19 -3.947 -11.445 -0.643 1.00 0.00 N ATOM 315 CA TRP A 19 -5.263 -11.547 -0.022 1.00 0.00 C ATOM 316 C TRP A 19 -5.186 -11.240 1.469 1.00 0.00 C ATOM 317 O TRP A 19 -6.181 -10.858 2.086 1.00 0.00 O ATOM 318 CB TRP A 19 -5.845 -12.945 -0.239 1.00 0.00 C ATOM 319 CG TRP A 19 -5.116 -14.015 0.516 1.00 0.00 C ATOM 320 CD1 TRP A 19 -4.199 -14.893 0.012 1.00 0.00 C ATOM 321 CD2 TRP A 19 -5.245 -14.322 1.908 1.00 0.00 C ATOM 322 NE1 TRP A 19 -3.750 -15.727 1.008 1.00 0.00 N ATOM 323 CE2 TRP A 19 -4.376 -15.396 2.181 1.00 0.00 C ATOM 324 CE3 TRP A 19 -6.009 -13.792 2.952 1.00 0.00 C ATOM 325 CZ2 TRP A 19 -4.252 -15.949 3.452 1.00 0.00 C ATOM 326 CZ3 TRP A 19 -5.885 -14.342 4.213 1.00 0.00 C ATOM 327 CH2 TRP A 19 -5.012 -15.411 4.455 1.00 0.00 C ATOM 0 H TRP A 19 -3.692 -12.243 -1.224 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.917 -10.812 -0.491 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.892 -12.946 0.064 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.820 -13.180 -1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -3.875 -14.927 -1.018 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -3.062 -16.471 0.893 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.684 -12.967 2.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.580 -16.773 3.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -6.471 -13.941 5.027 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.937 -15.818 5.452 1.00 0.00 H new ATOM 338 N SER A 20 -4.000 -11.409 2.044 1.00 0.00 N ATOM 339 CA SER A 20 -3.795 -11.154 3.465 1.00 0.00 C ATOM 340 C SER A 20 -3.444 -9.689 3.708 1.00 0.00 C ATOM 341 O SER A 20 -3.977 -9.053 4.618 1.00 0.00 O ATOM 342 CB SER A 20 -2.684 -12.053 4.011 1.00 0.00 C ATOM 343 OG SER A 20 -2.844 -12.272 5.402 1.00 0.00 O ATOM 0 H SER A 20 -3.166 -11.722 1.547 1.00 0.00 H new ATOM 0 HA SER A 20 -4.725 -11.379 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.693 -13.008 3.486 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.714 -11.594 3.821 1.00 0.00 H new ATOM 0 HG SER A 20 -2.123 -12.851 5.727 1.00 0.00 H new ATOM 349 N THR A 21 -2.543 -9.158 2.887 1.00 0.00 N ATOM 350 CA THR A 21 -2.119 -7.769 3.012 1.00 0.00 C ATOM 351 C THR A 21 -3.273 -6.881 3.463 1.00 0.00 C ATOM 352 O THR A 21 -4.376 -6.954 2.920 1.00 0.00 O ATOM 353 CB THR A 21 -1.561 -7.230 1.682 1.00 0.00 C ATOM 354 OG1 THR A 21 -0.707 -8.208 1.077 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.787 -5.940 1.903 1.00 0.00 C ATOM 0 H THR A 21 -2.093 -9.669 2.128 1.00 0.00 H new ATOM 0 HA THR A 21 -1.330 -7.746 3.764 1.00 0.00 H new ATOM 0 HB THR A 21 -2.401 -7.022 1.019 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.015 -7.757 0.549 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.403 -5.578 0.949 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.448 -5.189 2.336 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.045 -6.127 2.582 1.00 0.00 H new ATOM 363 N THR A 22 -3.012 -6.041 4.460 1.00 0.00 N ATOM 364 CA THR A 22 -4.029 -5.138 4.985 1.00 0.00 C ATOM 365 C THR A 22 -3.618 -3.681 4.801 1.00 0.00 C ATOM 366 O THR A 22 -2.437 -3.376 4.641 1.00 0.00 O ATOM 367 CB THR A 22 -4.296 -5.400 6.479 1.00 0.00 C ATOM 368 OG1 THR A 22 -3.069 -5.339 7.214 1.00 0.00 O ATOM 369 CG2 THR A 22 -4.948 -6.760 6.681 1.00 0.00 C ATOM 0 H THR A 22 -2.105 -5.967 4.920 1.00 0.00 H new ATOM 0 HA THR A 22 -4.943 -5.329 4.422 1.00 0.00 H new ATOM 0 HB THR A 22 -4.976 -4.631 6.845 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.248 -5.505 8.163 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.127 -6.923 7.744 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.896 -6.792 6.144 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.288 -7.540 6.300 1.00 0.00 H new ATOM 377 N GLN A 23 -4.601 -2.787 4.828 1.00 0.00 N ATOM 378 CA GLN A 23 -4.340 -1.361 4.665 1.00 0.00 C ATOM 379 C GLN A 23 -3.554 -0.812 5.851 1.00 0.00 C ATOM 380 O GLN A 23 -2.694 0.053 5.690 1.00 0.00 O ATOM 381 CB GLN A 23 -5.655 -0.595 4.510 1.00 0.00 C ATOM 382 CG GLN A 23 -6.227 -0.646 3.102 1.00 0.00 C ATOM 383 CD GLN A 23 -7.679 -0.216 3.046 1.00 0.00 C ATOM 384 OE1 GLN A 23 -8.524 -1.056 2.460 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 -8.039 0.861 3.525 1.00 0.00 N flip ATOM 0 H GLN A 23 -5.584 -3.024 4.961 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.742 -1.227 3.764 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.388 -1.003 5.206 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.495 0.446 4.791 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.636 -0.002 2.450 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.137 -1.661 2.714 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.356 1.477 3.966 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.020 1.137 3.480 1.00 0.00 H new ATOM 394 N GLU A 24 -3.857 -1.321 7.041 1.00 0.00 N ATOM 395 CA GLU A 24 -3.179 -0.880 8.254 1.00 0.00 C ATOM 396 C GLU A 24 -1.670 -1.074 8.136 1.00 0.00 C ATOM 397 O GLU A 24 -0.903 -0.111 8.166 1.00 0.00 O ATOM 398 CB GLU A 24 -3.709 -1.646 9.469 1.00 0.00 C ATOM 399 CG GLU A 24 -4.939 -1.014 10.097 1.00 0.00 C ATOM 400 CD GLU A 24 -4.598 0.151 11.005 1.00 0.00 C ATOM 401 OE1 GLU A 24 -4.486 1.286 10.498 1.00 0.00 O ATOM 402 OE2 GLU A 24 -4.444 -0.073 12.224 1.00 0.00 O ATOM 0 H GLU A 24 -4.567 -2.038 7.191 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.382 0.183 8.386 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.948 -2.666 9.169 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.921 -1.711 10.219 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.609 -0.671 9.309 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.479 -1.769 10.668 1.00 0.00 H new ATOM 409 N THR A 25 -1.249 -2.328 8.001 1.00 0.00 N ATOM 410 CA THR A 25 0.167 -2.651 7.879 1.00 0.00 C ATOM 411 C THR A 25 0.788 -1.952 6.675 1.00 0.00 C ATOM 412 O THR A 25 1.893 -1.414 6.759 1.00 0.00 O ATOM 413 CB THR A 25 0.388 -4.169 7.748 1.00 0.00 C ATOM 414 OG1 THR A 25 -0.078 -4.836 8.927 1.00 0.00 O ATOM 415 CG2 THR A 25 1.860 -4.485 7.530 1.00 0.00 C ATOM 0 H THR A 25 -1.870 -3.137 7.973 1.00 0.00 H new ATOM 0 HA THR A 25 0.651 -2.299 8.790 1.00 0.00 H new ATOM 0 HB THR A 25 -0.175 -4.522 6.884 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.065 -5.801 8.835 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.991 -5.563 7.440 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.205 -4.000 6.617 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.440 -4.118 8.377 1.00 0.00 H new ATOM 423 N LEU A 26 0.073 -1.964 5.556 1.00 0.00 N ATOM 424 CA LEU A 26 0.554 -1.330 4.333 1.00 0.00 C ATOM 425 C LEU A 26 1.065 0.079 4.615 1.00 0.00 C ATOM 426 O LEU A 26 2.238 0.380 4.395 1.00 0.00 O ATOM 427 CB LEU A 26 -0.561 -1.281 3.288 1.00 0.00 C ATOM 428 CG LEU A 26 -0.201 -0.629 1.952 1.00 0.00 C ATOM 429 CD1 LEU A 26 0.082 0.853 2.140 1.00 0.00 C ATOM 430 CD2 LEU A 26 0.996 -1.328 1.324 1.00 0.00 C ATOM 0 H LEU A 26 -0.842 -2.406 5.470 1.00 0.00 H new ATOM 0 HA LEU A 26 1.381 -1.925 3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.895 -2.300 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.408 -0.744 3.715 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.051 -0.732 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.336 1.300 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.803 1.344 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.916 0.979 2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.239 -0.851 0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.852 -1.257 1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.756 -2.377 1.153 1.00 0.00 H new ATOM 442 N ARG A 27 0.177 0.938 5.106 1.00 0.00 N ATOM 443 CA ARG A 27 0.539 2.315 5.419 1.00 0.00 C ATOM 444 C ARG A 27 1.963 2.393 5.961 1.00 0.00 C ATOM 445 O ARG A 27 2.840 3.000 5.344 1.00 0.00 O ATOM 446 CB ARG A 27 -0.439 2.902 6.439 1.00 0.00 C ATOM 447 CG ARG A 27 -1.870 2.985 5.933 1.00 0.00 C ATOM 448 CD ARG A 27 -2.871 2.850 7.070 1.00 0.00 C ATOM 449 NE ARG A 27 -3.018 4.095 7.820 1.00 0.00 N ATOM 450 CZ ARG A 27 -3.821 5.086 7.449 1.00 0.00 C ATOM 451 NH1 ARG A 27 -4.547 4.978 6.345 1.00 0.00 N ATOM 452 NH2 ARG A 27 -3.900 6.187 8.185 1.00 0.00 N ATOM 0 H ARG A 27 -0.798 0.704 5.295 1.00 0.00 H new ATOM 0 HA ARG A 27 0.487 2.896 4.499 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.417 2.293 7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.103 3.900 6.719 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.022 3.936 5.424 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.044 2.199 5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.839 2.553 6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.549 2.056 7.744 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.474 4.210 8.675 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.490 4.132 5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.163 5.741 6.063 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.344 6.273 9.036 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.517 6.948 7.900 1.00 0.00 H new ATOM 466 N SER A 28 2.186 1.777 7.117 1.00 0.00 N ATOM 467 CA SER A 28 3.503 1.781 7.744 1.00 0.00 C ATOM 468 C SER A 28 4.585 1.408 6.736 1.00 0.00 C ATOM 469 O SER A 28 5.584 2.113 6.591 1.00 0.00 O ATOM 470 CB SER A 28 3.532 0.807 8.924 1.00 0.00 C ATOM 471 OG SER A 28 3.052 1.425 10.106 1.00 0.00 O ATOM 0 H SER A 28 1.472 1.269 7.639 1.00 0.00 H new ATOM 0 HA SER A 28 3.702 2.789 8.109 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.923 -0.067 8.693 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.551 0.453 9.083 1.00 0.00 H new ATOM 0 HG SER A 28 3.079 0.782 10.845 1.00 0.00 H new ATOM 477 N TYR A 29 4.380 0.294 6.041 1.00 0.00 N ATOM 478 CA TYR A 29 5.339 -0.175 5.048 1.00 0.00 C ATOM 479 C TYR A 29 5.766 0.961 4.124 1.00 0.00 C ATOM 480 O TYR A 29 6.955 1.244 3.977 1.00 0.00 O ATOM 481 CB TYR A 29 4.737 -1.317 4.227 1.00 0.00 C ATOM 482 CG TYR A 29 5.712 -1.945 3.257 1.00 0.00 C ATOM 483 CD1 TYR A 29 6.767 -2.727 3.710 1.00 0.00 C ATOM 484 CD2 TYR A 29 5.577 -1.756 1.887 1.00 0.00 C ATOM 485 CE1 TYR A 29 7.660 -3.302 2.827 1.00 0.00 C ATOM 486 CE2 TYR A 29 6.465 -2.328 0.997 1.00 0.00 C ATOM 487 CZ TYR A 29 7.505 -3.100 1.472 1.00 0.00 C ATOM 488 OH TYR A 29 8.393 -3.672 0.589 1.00 0.00 O ATOM 0 H TYR A 29 3.558 -0.301 6.147 1.00 0.00 H new ATOM 0 HA TYR A 29 6.220 -0.541 5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.367 -2.085 4.906 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.877 -0.941 3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.891 -2.888 4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.764 -1.152 1.512 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.475 -3.907 3.196 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.346 -2.172 -0.065 1.00 0.00 H new ATOM 0 HH TYR A 29 8.843 -4.427 1.021 1.00 0.00 H new ATOM 498 N PHE A 30 4.786 1.609 3.502 1.00 0.00 N ATOM 499 CA PHE A 30 5.058 2.715 2.591 1.00 0.00 C ATOM 500 C PHE A 30 5.291 4.011 3.363 1.00 0.00 C ATOM 501 O PHE A 30 5.733 5.011 2.798 1.00 0.00 O ATOM 502 CB PHE A 30 3.898 2.893 1.610 1.00 0.00 C ATOM 503 CG PHE A 30 3.999 2.015 0.396 1.00 0.00 C ATOM 504 CD1 PHE A 30 4.893 2.313 -0.619 1.00 0.00 C ATOM 505 CD2 PHE A 30 3.198 0.891 0.270 1.00 0.00 C ATOM 506 CE1 PHE A 30 4.989 1.507 -1.737 1.00 0.00 C ATOM 507 CE2 PHE A 30 3.290 0.080 -0.846 1.00 0.00 C ATOM 508 CZ PHE A 30 4.185 0.390 -1.852 1.00 0.00 C ATOM 0 H PHE A 30 3.797 1.387 3.612 1.00 0.00 H new ATOM 0 HA PHE A 30 5.963 2.478 2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.961 2.680 2.125 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.858 3.935 1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.523 3.186 -0.535 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.494 0.646 1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.692 1.750 -2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.663 -0.795 -0.931 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.256 -0.240 -2.726 1.00 0.00 H new ATOM 518 N SER A 31 4.989 3.984 4.657 1.00 0.00 N ATOM 519 CA SER A 31 5.161 5.157 5.506 1.00 0.00 C ATOM 520 C SER A 31 6.640 5.445 5.743 1.00 0.00 C ATOM 521 O SER A 31 7.089 6.584 5.616 1.00 0.00 O ATOM 522 CB SER A 31 4.449 4.952 6.845 1.00 0.00 C ATOM 523 OG SER A 31 4.462 6.141 7.616 1.00 0.00 O ATOM 0 H SER A 31 4.624 3.163 5.140 1.00 0.00 H new ATOM 0 HA SER A 31 4.720 6.013 4.995 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.420 4.640 6.669 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.935 4.150 7.400 1.00 0.00 H new ATOM 0 HG SER A 31 4.000 5.985 8.466 1.00 0.00 H new ATOM 529 N GLN A 32 7.391 4.404 6.086 1.00 0.00 N ATOM 530 CA GLN A 32 8.820 4.545 6.342 1.00 0.00 C ATOM 531 C GLN A 32 9.485 5.393 5.262 1.00 0.00 C ATOM 532 O GLN A 32 10.506 6.037 5.506 1.00 0.00 O ATOM 533 CB GLN A 32 9.486 3.169 6.408 1.00 0.00 C ATOM 534 CG GLN A 32 8.910 2.167 5.420 1.00 0.00 C ATOM 535 CD GLN A 32 9.908 1.094 5.030 1.00 0.00 C ATOM 536 OE1 GLN A 32 11.073 1.384 4.756 1.00 0.00 O ATOM 537 NE2 GLN A 32 9.455 -0.154 5.001 1.00 0.00 N ATOM 0 H GLN A 32 7.035 3.454 6.193 1.00 0.00 H new ATOM 0 HA GLN A 32 8.944 5.047 7.301 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.553 3.282 6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.382 2.772 7.418 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.029 1.697 5.857 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.580 2.694 4.525 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.482 -0.349 5.236 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.080 -0.918 4.744 1.00 0.00 H new ATOM 546 N TYR A 33 8.900 5.389 4.070 1.00 0.00 N ATOM 547 CA TYR A 33 9.437 6.156 2.952 1.00 0.00 C ATOM 548 C TYR A 33 8.855 7.566 2.930 1.00 0.00 C ATOM 549 O TYR A 33 9.586 8.550 2.826 1.00 0.00 O ATOM 550 CB TYR A 33 9.138 5.448 1.630 1.00 0.00 C ATOM 551 CG TYR A 33 9.761 4.074 1.525 1.00 0.00 C ATOM 552 CD1 TYR A 33 9.092 2.949 1.991 1.00 0.00 C ATOM 553 CD2 TYR A 33 11.018 3.901 0.960 1.00 0.00 C ATOM 554 CE1 TYR A 33 9.657 1.692 1.897 1.00 0.00 C ATOM 555 CE2 TYR A 33 11.591 2.647 0.861 1.00 0.00 C ATOM 556 CZ TYR A 33 10.906 1.546 1.331 1.00 0.00 C ATOM 557 OH TYR A 33 11.474 0.296 1.236 1.00 0.00 O ATOM 0 H TYR A 33 8.054 4.863 3.853 1.00 0.00 H new ATOM 0 HA TYR A 33 10.517 6.230 3.080 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.058 5.358 1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 33 9.499 6.065 0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.113 3.059 2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.557 4.761 0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.123 0.828 2.265 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.569 2.530 0.418 1.00 0.00 H new ATOM 0 HH TYR A 33 12.354 0.368 0.812 1.00 0.00 H new ATOM 567 N GLY A 34 7.532 7.655 3.028 1.00 0.00 N ATOM 568 CA GLY A 34 6.873 8.948 3.018 1.00 0.00 C ATOM 569 C GLY A 34 5.614 8.964 3.862 1.00 0.00 C ATOM 570 O GLY A 34 4.938 7.945 3.997 1.00 0.00 O ATOM 0 H GLY A 34 6.905 6.855 3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.563 9.707 3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.622 9.216 1.992 1.00 0.00 H new ATOM 574 N GLU A 35 5.300 10.123 4.432 1.00 0.00 N ATOM 575 CA GLU A 35 4.115 10.265 5.270 1.00 0.00 C ATOM 576 C GLU A 35 2.862 9.824 4.519 1.00 0.00 C ATOM 577 O GLU A 35 2.312 10.574 3.712 1.00 0.00 O ATOM 578 CB GLU A 35 3.962 11.715 5.733 1.00 0.00 C ATOM 579 CG GLU A 35 2.567 12.050 6.234 1.00 0.00 C ATOM 580 CD GLU A 35 2.573 13.128 7.300 1.00 0.00 C ATOM 581 OE1 GLU A 35 3.392 14.064 7.193 1.00 0.00 O ATOM 582 OE2 GLU A 35 1.757 13.036 8.241 1.00 0.00 O ATOM 0 H GLU A 35 5.849 10.976 4.329 1.00 0.00 H new ATOM 0 HA GLU A 35 4.239 9.624 6.143 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.681 11.912 6.528 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.211 12.380 4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.953 12.377 5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 35 2.103 11.149 6.636 1.00 0.00 H new ATOM 589 N VAL A 36 2.416 8.602 4.789 1.00 0.00 N ATOM 590 CA VAL A 36 1.228 8.060 4.140 1.00 0.00 C ATOM 591 C VAL A 36 -0.018 8.847 4.531 1.00 0.00 C ATOM 592 O VAL A 36 -0.433 8.839 5.690 1.00 0.00 O ATOM 593 CB VAL A 36 1.019 6.577 4.500 1.00 0.00 C ATOM 594 CG1 VAL A 36 -0.255 6.046 3.859 1.00 0.00 C ATOM 595 CG2 VAL A 36 2.224 5.751 4.074 1.00 0.00 C ATOM 0 H VAL A 36 2.860 7.968 5.453 1.00 0.00 H new ATOM 0 HA VAL A 36 1.387 8.146 3.065 1.00 0.00 H new ATOM 0 HB VAL A 36 0.914 6.495 5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.386 4.997 4.124 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.109 6.620 4.217 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.184 6.140 2.775 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.060 4.706 4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.362 5.838 2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.115 6.117 4.584 1.00 0.00 H new ATOM 605 N VAL A 37 -0.613 9.525 3.555 1.00 0.00 N ATOM 606 CA VAL A 37 -1.814 10.316 3.795 1.00 0.00 C ATOM 607 C VAL A 37 -3.059 9.436 3.808 1.00 0.00 C ATOM 608 O VAL A 37 -3.940 9.602 4.651 1.00 0.00 O ATOM 609 CB VAL A 37 -1.986 11.414 2.728 1.00 0.00 C ATOM 610 CG1 VAL A 37 -2.905 12.514 3.237 1.00 0.00 C ATOM 611 CG2 VAL A 37 -0.633 11.982 2.326 1.00 0.00 C ATOM 0 H VAL A 37 -0.283 9.542 2.590 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.694 10.785 4.772 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.445 10.970 1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.015 13.281 2.470 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.883 12.092 3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.477 12.959 4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.773 12.756 1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.144 12.412 3.201 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.011 11.186 1.917 1.00 0.00 H new ATOM 621 N ASP A 38 -3.124 8.500 2.868 1.00 0.00 N ATOM 622 CA ASP A 38 -4.260 7.591 2.771 1.00 0.00 C ATOM 623 C ASP A 38 -3.866 6.302 2.056 1.00 0.00 C ATOM 624 O ASP A 38 -3.184 6.333 1.031 1.00 0.00 O ATOM 625 CB ASP A 38 -5.418 8.265 2.033 1.00 0.00 C ATOM 626 CG ASP A 38 -6.768 7.708 2.443 1.00 0.00 C ATOM 627 OD1 ASP A 38 -7.168 7.921 3.606 1.00 0.00 O ATOM 628 OD2 ASP A 38 -7.423 7.060 1.600 1.00 0.00 O ATOM 0 H ASP A 38 -2.403 8.351 2.162 1.00 0.00 H new ATOM 0 HA ASP A 38 -4.580 7.340 3.782 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.396 9.337 2.229 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.285 8.135 0.959 1.00 0.00 H new ATOM 633 N CYS A 39 -4.299 5.172 2.604 1.00 0.00 N ATOM 634 CA CYS A 39 -3.990 3.872 2.019 1.00 0.00 C ATOM 635 C CYS A 39 -5.267 3.130 1.638 1.00 0.00 C ATOM 636 O CYS A 39 -6.241 3.123 2.391 1.00 0.00 O ATOM 637 CB CYS A 39 -3.169 3.031 2.998 1.00 0.00 C ATOM 638 SG CYS A 39 -3.252 1.251 2.692 1.00 0.00 S ATOM 0 H CYS A 39 -4.865 5.130 3.452 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.404 4.038 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.128 3.349 2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.516 3.231 4.012 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.942 0.609 3.779 1.00 0.00 H new ATOM 644 N VAL A 40 -5.255 2.506 0.465 1.00 0.00 N ATOM 645 CA VAL A 40 -6.412 1.761 -0.017 1.00 0.00 C ATOM 646 C VAL A 40 -5.999 0.402 -0.570 1.00 0.00 C ATOM 647 O VAL A 40 -4.969 0.277 -1.233 1.00 0.00 O ATOM 648 CB VAL A 40 -7.166 2.540 -1.111 1.00 0.00 C ATOM 649 CG1 VAL A 40 -8.487 1.860 -1.437 1.00 0.00 C ATOM 650 CG2 VAL A 40 -7.391 3.981 -0.678 1.00 0.00 C ATOM 0 H VAL A 40 -4.456 2.501 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 40 -7.073 1.617 0.837 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.556 2.547 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -9.005 2.425 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.297 0.847 -1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -9.107 1.820 -0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.925 4.517 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.980 3.998 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.429 4.462 -0.500 1.00 0.00 H new ATOM 660 N ILE A 41 -6.809 -0.615 -0.293 1.00 0.00 N ATOM 661 CA ILE A 41 -6.529 -1.965 -0.764 1.00 0.00 C ATOM 662 C ILE A 41 -7.776 -2.611 -1.357 1.00 0.00 C ATOM 663 O ILE A 41 -8.648 -3.084 -0.628 1.00 0.00 O ATOM 664 CB ILE A 41 -5.992 -2.857 0.370 1.00 0.00 C ATOM 665 CG1 ILE A 41 -4.637 -2.340 0.858 1.00 0.00 C ATOM 666 CG2 ILE A 41 -5.877 -4.300 -0.099 1.00 0.00 C ATOM 667 CD1 ILE A 41 -3.977 -3.243 1.876 1.00 0.00 C ATOM 0 H ILE A 41 -7.665 -0.529 0.256 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.766 -1.877 -1.538 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.694 -2.821 1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.972 -2.224 0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.771 -1.350 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -5.496 -4.918 0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.859 -4.664 -0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.193 -4.354 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.021 -2.814 2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.622 -3.340 2.749 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.811 -4.227 1.437 1.00 0.00 H new ATOM 679 N MET A 42 -7.854 -2.628 -2.684 1.00 0.00 N ATOM 680 CA MET A 42 -8.994 -3.219 -3.374 1.00 0.00 C ATOM 681 C MET A 42 -9.283 -4.620 -2.846 1.00 0.00 C ATOM 682 O MET A 42 -8.373 -5.341 -2.436 1.00 0.00 O ATOM 683 CB MET A 42 -8.733 -3.274 -4.881 1.00 0.00 C ATOM 684 CG MET A 42 -8.377 -1.925 -5.485 1.00 0.00 C ATOM 685 SD MET A 42 -9.826 -1.016 -6.055 1.00 0.00 S ATOM 686 CE MET A 42 -10.092 0.095 -4.675 1.00 0.00 C ATOM 0 H MET A 42 -7.142 -2.239 -3.302 1.00 0.00 H new ATOM 0 HA MET A 42 -9.865 -2.592 -3.185 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.922 -3.976 -5.076 1.00 0.00 H new ATOM 0 HB3 MET A 42 -9.619 -3.664 -5.381 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.847 -1.328 -4.743 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.694 -2.074 -6.321 1.00 0.00 H new ATOM 0 HE1 MET A 42 -11.161 0.267 -4.547 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.684 -0.349 -3.767 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.593 1.044 -4.870 1.00 0.00 H new ATOM 696 N LYS A 43 -10.557 -5.001 -2.857 1.00 0.00 N ATOM 697 CA LYS A 43 -10.967 -6.316 -2.380 1.00 0.00 C ATOM 698 C LYS A 43 -12.053 -6.905 -3.274 1.00 0.00 C ATOM 699 O LYS A 43 -12.711 -6.184 -4.025 1.00 0.00 O ATOM 700 CB LYS A 43 -11.473 -6.223 -0.938 1.00 0.00 C ATOM 701 CG LYS A 43 -10.376 -6.370 0.102 1.00 0.00 C ATOM 702 CD LYS A 43 -10.770 -5.729 1.422 1.00 0.00 C ATOM 703 CE LYS A 43 -9.548 -5.372 2.255 1.00 0.00 C ATOM 704 NZ LYS A 43 -9.052 -4.001 1.951 1.00 0.00 N ATOM 0 H LYS A 43 -11.323 -4.417 -3.191 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.098 -6.974 -2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.969 -5.263 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.223 -6.997 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.162 -7.427 0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.459 -5.911 -0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.356 -4.830 1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.408 -6.412 1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.797 -5.442 3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.755 -6.096 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.180 -3.820 2.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.855 -3.921 0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.775 -3.303 2.219 1.00 0.00 H new ATOM 718 N ASP A 44 -12.236 -8.218 -3.188 1.00 0.00 N ATOM 719 CA ASP A 44 -13.245 -8.903 -3.988 1.00 0.00 C ATOM 720 C ASP A 44 -14.639 -8.362 -3.685 1.00 0.00 C ATOM 721 O ASP A 44 -14.876 -7.786 -2.622 1.00 0.00 O ATOM 722 CB ASP A 44 -13.200 -10.409 -3.722 1.00 0.00 C ATOM 723 CG ASP A 44 -14.123 -11.186 -4.641 1.00 0.00 C ATOM 724 OD1 ASP A 44 -14.540 -10.625 -5.675 1.00 0.00 O ATOM 725 OD2 ASP A 44 -14.429 -12.355 -4.324 1.00 0.00 O ATOM 0 H ASP A 44 -11.699 -8.829 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 44 -13.025 -8.720 -5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -12.179 -10.767 -3.850 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -13.478 -10.601 -2.686 1.00 0.00 H new ATOM 730 N LYS A 45 -15.558 -8.550 -4.625 1.00 0.00 N ATOM 731 CA LYS A 45 -16.929 -8.081 -4.461 1.00 0.00 C ATOM 732 C LYS A 45 -17.702 -8.986 -3.507 1.00 0.00 C ATOM 733 O LYS A 45 -18.777 -8.625 -3.026 1.00 0.00 O ATOM 734 CB LYS A 45 -17.637 -8.026 -5.816 1.00 0.00 C ATOM 735 CG LYS A 45 -17.411 -9.261 -6.671 1.00 0.00 C ATOM 736 CD LYS A 45 -16.311 -9.037 -7.694 1.00 0.00 C ATOM 737 CE LYS A 45 -16.572 -9.816 -8.974 1.00 0.00 C ATOM 738 NZ LYS A 45 -16.341 -11.276 -8.792 1.00 0.00 N ATOM 0 H LYS A 45 -15.378 -9.025 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.895 -7.078 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -18.707 -7.898 -5.652 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -17.291 -7.148 -6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -17.149 -10.104 -6.032 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -18.337 -9.525 -7.183 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -16.237 -7.974 -7.923 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.353 -9.340 -7.272 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.599 -9.649 -9.298 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.923 -9.442 -9.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.529 -11.771 -9.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.354 -11.438 -8.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.978 -11.639 -8.054 1.00 0.00 H new ATOM 752 N THR A 46 -17.149 -10.164 -3.237 1.00 0.00 N ATOM 753 CA THR A 46 -17.786 -11.120 -2.341 1.00 0.00 C ATOM 754 C THR A 46 -16.829 -11.565 -1.240 1.00 0.00 C ATOM 755 O THR A 46 -17.052 -11.291 -0.061 1.00 0.00 O ATOM 756 CB THR A 46 -18.284 -12.362 -3.105 1.00 0.00 C ATOM 757 OG1 THR A 46 -19.272 -11.980 -4.069 1.00 0.00 O ATOM 758 CG2 THR A 46 -18.871 -13.388 -2.148 1.00 0.00 C ATOM 0 H THR A 46 -16.260 -10.479 -3.627 1.00 0.00 H new ATOM 0 HA THR A 46 -18.640 -10.612 -1.893 1.00 0.00 H new ATOM 0 HB THR A 46 -17.433 -12.812 -3.616 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.582 -12.774 -4.552 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.216 -14.255 -2.711 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.108 -13.698 -1.434 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.711 -12.947 -1.612 1.00 0.00 H new ATOM 766 N THR A 47 -15.762 -12.253 -1.633 1.00 0.00 N ATOM 767 CA THR A 47 -14.771 -12.737 -0.680 1.00 0.00 C ATOM 768 C THR A 47 -14.173 -11.587 0.123 1.00 0.00 C ATOM 769 O THR A 47 -13.548 -11.801 1.160 1.00 0.00 O ATOM 770 CB THR A 47 -13.634 -13.498 -1.389 1.00 0.00 C ATOM 771 OG1 THR A 47 -14.178 -14.391 -2.366 1.00 0.00 O ATOM 772 CG2 THR A 47 -12.800 -14.281 -0.386 1.00 0.00 C ATOM 0 H THR A 47 -15.562 -12.488 -2.605 1.00 0.00 H new ATOM 0 HA THR A 47 -15.289 -13.418 -0.005 1.00 0.00 H new ATOM 0 HB THR A 47 -12.990 -12.770 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.321 -13.908 -3.207 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.004 -14.810 -0.909 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.364 -13.594 0.339 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.434 -15.000 0.132 1.00 0.00 H new ATOM 780 N ASN A 48 -14.371 -10.366 -0.364 1.00 0.00 N ATOM 781 CA ASN A 48 -13.852 -9.181 0.310 1.00 0.00 C ATOM 782 C ASN A 48 -12.411 -9.400 0.761 1.00 0.00 C ATOM 783 O ASN A 48 -12.032 -9.012 1.866 1.00 0.00 O ATOM 784 CB ASN A 48 -14.728 -8.828 1.514 1.00 0.00 C ATOM 785 CG ASN A 48 -16.116 -8.374 1.106 1.00 0.00 C ATOM 786 OD1 ASN A 48 -16.694 -8.891 0.149 1.00 0.00 O ATOM 787 ND2 ASN A 48 -16.658 -7.404 1.832 1.00 0.00 N ATOM 0 H ASN A 48 -14.887 -10.171 -1.222 1.00 0.00 H new ATOM 0 HA ASN A 48 -13.871 -8.353 -0.398 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.810 -9.697 2.167 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.246 -8.039 2.092 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -17.590 -7.058 1.606 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -16.142 -7.005 2.616 1.00 0.00 H new ATOM 794 N GLN A 49 -11.615 -10.023 -0.101 1.00 0.00 N ATOM 795 CA GLN A 49 -10.216 -10.293 0.209 1.00 0.00 C ATOM 796 C GLN A 49 -9.292 -9.551 -0.751 1.00 0.00 C ATOM 797 O GLN A 49 -9.480 -9.593 -1.966 1.00 0.00 O ATOM 798 CB GLN A 49 -9.938 -11.796 0.144 1.00 0.00 C ATOM 799 CG GLN A 49 -10.413 -12.557 1.371 1.00 0.00 C ATOM 800 CD GLN A 49 -9.701 -13.883 1.548 1.00 0.00 C ATOM 801 OE1 GLN A 49 -8.473 -13.955 1.482 1.00 0.00 O ATOM 802 NE2 GLN A 49 -10.468 -14.942 1.775 1.00 0.00 N ATOM 0 H GLN A 49 -11.914 -10.350 -1.019 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.019 -9.938 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.424 -12.209 -0.740 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.866 -11.954 0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.255 -11.943 2.258 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.486 -12.733 1.292 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.482 -14.837 1.822 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.044 -15.861 1.903 1.00 0.00 H new ATOM 811 N SER A 50 -8.293 -8.871 -0.196 1.00 0.00 N ATOM 812 CA SER A 50 -7.342 -8.116 -1.003 1.00 0.00 C ATOM 813 C SER A 50 -7.079 -8.818 -2.332 1.00 0.00 C ATOM 814 O SER A 50 -6.274 -9.746 -2.408 1.00 0.00 O ATOM 815 CB SER A 50 -6.027 -7.933 -0.242 1.00 0.00 C ATOM 816 OG SER A 50 -6.234 -7.229 0.971 1.00 0.00 O ATOM 0 H SER A 50 -8.122 -8.828 0.809 1.00 0.00 H new ATOM 0 HA SER A 50 -7.775 -7.137 -1.208 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.587 -8.907 -0.030 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.315 -7.390 -0.864 1.00 0.00 H new ATOM 0 HG SER A 50 -5.405 -7.228 1.494 1.00 0.00 H new ATOM 822 N ARG A 51 -7.765 -8.367 -3.378 1.00 0.00 N ATOM 823 CA ARG A 51 -7.608 -8.951 -4.704 1.00 0.00 C ATOM 824 C ARG A 51 -6.132 -9.092 -5.064 1.00 0.00 C ATOM 825 O ARG A 51 -5.692 -10.146 -5.524 1.00 0.00 O ATOM 826 CB ARG A 51 -8.319 -8.092 -5.751 1.00 0.00 C ATOM 827 CG ARG A 51 -9.790 -7.856 -5.447 1.00 0.00 C ATOM 828 CD ARG A 51 -10.536 -7.348 -6.671 1.00 0.00 C ATOM 829 NE ARG A 51 -10.531 -5.890 -6.749 1.00 0.00 N ATOM 830 CZ ARG A 51 -11.309 -5.194 -7.570 1.00 0.00 C ATOM 831 NH1 ARG A 51 -12.151 -5.821 -8.380 1.00 0.00 N ATOM 832 NH2 ARG A 51 -11.246 -3.869 -7.583 1.00 0.00 N ATOM 0 H ARG A 51 -8.435 -7.599 -3.332 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.058 -9.943 -4.692 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.813 -7.130 -5.824 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -8.230 -8.573 -6.725 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.245 -8.784 -5.101 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.884 -7.134 -4.636 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -10.080 -7.761 -7.571 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -11.565 -7.706 -6.643 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.894 -5.377 -6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -12.202 -6.840 -8.373 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.748 -5.285 -9.010 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.599 -3.383 -6.962 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.844 -3.336 -8.214 1.00 0.00 H new ATOM 846 N GLY A 52 -5.371 -8.023 -4.853 1.00 0.00 N ATOM 847 CA GLY A 52 -3.953 -8.048 -5.161 1.00 0.00 C ATOM 848 C GLY A 52 -3.453 -6.722 -5.700 1.00 0.00 C ATOM 849 O GLY A 52 -2.543 -6.683 -6.528 1.00 0.00 O ATOM 0 H GLY A 52 -5.711 -7.139 -4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -3.394 -8.305 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.757 -8.831 -5.893 1.00 0.00 H new ATOM 853 N PHE A 53 -4.050 -5.631 -5.230 1.00 0.00 N ATOM 854 CA PHE A 53 -3.662 -4.297 -5.671 1.00 0.00 C ATOM 855 C PHE A 53 -4.396 -3.224 -4.872 1.00 0.00 C ATOM 856 O PHE A 53 -5.467 -3.471 -4.319 1.00 0.00 O ATOM 857 CB PHE A 53 -3.953 -4.126 -7.164 1.00 0.00 C ATOM 858 CG PHE A 53 -5.387 -4.382 -7.528 1.00 0.00 C ATOM 859 CD1 PHE A 53 -5.879 -5.676 -7.590 1.00 0.00 C ATOM 860 CD2 PHE A 53 -6.244 -3.330 -7.807 1.00 0.00 C ATOM 861 CE1 PHE A 53 -7.199 -5.915 -7.926 1.00 0.00 C ATOM 862 CE2 PHE A 53 -7.565 -3.563 -8.143 1.00 0.00 C ATOM 863 CZ PHE A 53 -8.043 -4.857 -8.201 1.00 0.00 C ATOM 0 H PHE A 53 -4.804 -5.645 -4.544 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.592 -4.182 -5.501 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.685 -3.113 -7.464 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.316 -4.805 -7.730 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.224 -6.507 -7.373 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.876 -2.316 -7.762 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.570 -6.928 -7.973 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.222 -2.734 -8.360 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.075 -5.041 -8.461 1.00 0.00 H new ATOM 873 N GLY A 54 -3.811 -2.032 -4.816 1.00 0.00 N ATOM 874 CA GLY A 54 -4.422 -0.939 -4.082 1.00 0.00 C ATOM 875 C GLY A 54 -3.836 0.408 -4.453 1.00 0.00 C ATOM 876 O GLY A 54 -3.459 0.634 -5.603 1.00 0.00 O ATOM 0 H GLY A 54 -2.925 -1.803 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.495 -0.931 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.292 -1.106 -3.013 1.00 0.00 H new ATOM 880 N PHE A 55 -3.760 1.307 -3.477 1.00 0.00 N ATOM 881 CA PHE A 55 -3.217 2.641 -3.708 1.00 0.00 C ATOM 882 C PHE A 55 -2.629 3.218 -2.424 1.00 0.00 C ATOM 883 O PHE A 55 -2.968 2.786 -1.322 1.00 0.00 O ATOM 884 CB PHE A 55 -4.306 3.572 -4.246 1.00 0.00 C ATOM 885 CG PHE A 55 -4.914 3.100 -5.535 1.00 0.00 C ATOM 886 CD1 PHE A 55 -5.850 2.078 -5.542 1.00 0.00 C ATOM 887 CD2 PHE A 55 -4.551 3.678 -6.741 1.00 0.00 C ATOM 888 CE1 PHE A 55 -6.411 1.642 -6.728 1.00 0.00 C ATOM 889 CE2 PHE A 55 -5.108 3.246 -7.929 1.00 0.00 C ATOM 890 CZ PHE A 55 -6.040 2.227 -7.923 1.00 0.00 C ATOM 0 H PHE A 55 -4.067 1.136 -2.519 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.421 2.559 -4.448 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -5.092 3.670 -3.497 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -3.883 4.565 -4.395 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.144 1.617 -4.611 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.824 4.476 -6.752 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.139 0.844 -6.720 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -4.815 3.705 -8.862 1.00 0.00 H new ATOM 0 HZ PHE A 55 -6.478 1.888 -8.850 1.00 0.00 H new ATOM 900 N VAL A 56 -1.743 4.198 -2.574 1.00 0.00 N ATOM 901 CA VAL A 56 -1.106 4.836 -1.428 1.00 0.00 C ATOM 902 C VAL A 56 -0.803 6.302 -1.713 1.00 0.00 C ATOM 903 O VAL A 56 -0.069 6.626 -2.647 1.00 0.00 O ATOM 904 CB VAL A 56 0.201 4.118 -1.040 1.00 0.00 C ATOM 905 CG1 VAL A 56 0.712 4.625 0.300 1.00 0.00 C ATOM 906 CG2 VAL A 56 -0.009 2.612 -1.005 1.00 0.00 C ATOM 0 H VAL A 56 -1.450 4.567 -3.479 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.809 4.769 -0.597 1.00 0.00 H new ATOM 0 HB VAL A 56 0.955 4.339 -1.796 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.636 4.106 0.557 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.903 5.696 0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.036 4.436 1.070 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.924 2.121 -0.729 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.778 2.369 -0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.324 2.266 -1.989 1.00 0.00 H new ATOM 916 N LYS A 57 -1.371 7.187 -0.901 1.00 0.00 N ATOM 917 CA LYS A 57 -1.161 8.621 -1.063 1.00 0.00 C ATOM 918 C LYS A 57 0.026 9.094 -0.230 1.00 0.00 C ATOM 919 O LYS A 57 0.338 8.514 0.810 1.00 0.00 O ATOM 920 CB LYS A 57 -2.420 9.390 -0.660 1.00 0.00 C ATOM 921 CG LYS A 57 -2.596 10.702 -1.405 1.00 0.00 C ATOM 922 CD LYS A 57 -3.683 11.559 -0.777 1.00 0.00 C ATOM 923 CE LYS A 57 -3.791 12.913 -1.462 1.00 0.00 C ATOM 924 NZ LYS A 57 -4.349 12.796 -2.837 1.00 0.00 N ATOM 0 H LYS A 57 -1.981 6.936 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.945 8.815 -2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.292 8.761 -0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.385 9.592 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.654 11.250 -1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.847 10.499 -2.446 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.639 11.040 -0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.469 11.702 0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.425 13.571 -0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.805 13.376 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.454 13.744 -3.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.705 12.231 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.278 12.331 -2.796 1.00 0.00 H new ATOM 938 N PHE A 58 0.683 10.153 -0.692 1.00 0.00 N ATOM 939 CA PHE A 58 1.835 10.705 0.011 1.00 0.00 C ATOM 940 C PHE A 58 1.698 12.216 0.176 1.00 0.00 C ATOM 941 O PHE A 58 1.477 12.941 -0.794 1.00 0.00 O ATOM 942 CB PHE A 58 3.125 10.378 -0.744 1.00 0.00 C ATOM 943 CG PHE A 58 3.651 8.999 -0.462 1.00 0.00 C ATOM 944 CD1 PHE A 58 4.516 8.777 0.598 1.00 0.00 C ATOM 945 CD2 PHE A 58 3.281 7.926 -1.256 1.00 0.00 C ATOM 946 CE1 PHE A 58 5.002 7.510 0.859 1.00 0.00 C ATOM 947 CE2 PHE A 58 3.764 6.657 -0.999 1.00 0.00 C ATOM 948 CZ PHE A 58 4.625 6.449 0.061 1.00 0.00 C ATOM 0 H PHE A 58 0.437 10.646 -1.550 1.00 0.00 H new ATOM 0 HA PHE A 58 1.877 10.251 1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.945 10.478 -1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.887 11.110 -0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 58 4.813 9.603 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.607 8.083 -2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.677 7.350 1.687 1.00 0.00 H new ATOM 0 HE2 PHE A 58 3.469 5.829 -1.626 1.00 0.00 H new ATOM 0 HZ PHE A 58 5.002 5.458 0.265 1.00 0.00 H new ATOM 958 N LYS A 59 1.831 12.684 1.412 1.00 0.00 N ATOM 959 CA LYS A 59 1.724 14.108 1.707 1.00 0.00 C ATOM 960 C LYS A 59 2.468 14.937 0.666 1.00 0.00 C ATOM 961 O LYS A 59 2.037 16.033 0.307 1.00 0.00 O ATOM 962 CB LYS A 59 2.280 14.404 3.102 1.00 0.00 C ATOM 963 CG LYS A 59 1.803 15.725 3.679 1.00 0.00 C ATOM 964 CD LYS A 59 1.798 15.701 5.199 1.00 0.00 C ATOM 965 CE LYS A 59 1.483 17.072 5.777 1.00 0.00 C ATOM 966 NZ LYS A 59 2.623 18.016 5.619 1.00 0.00 N ATOM 0 H LYS A 59 2.013 12.098 2.226 1.00 0.00 H new ATOM 0 HA LYS A 59 0.669 14.381 1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.993 13.598 3.777 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.369 14.409 3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.449 16.530 3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.799 15.941 3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.061 14.979 5.550 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.770 15.367 5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.602 17.481 5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.238 16.973 6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.431 18.886 6.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.493 17.573 5.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.743 18.250 4.613 1.00 0.00 H new ATOM 980 N ASP A 60 3.586 14.406 0.183 1.00 0.00 N ATOM 981 CA ASP A 60 4.389 15.096 -0.821 1.00 0.00 C ATOM 982 C ASP A 60 4.514 14.257 -2.088 1.00 0.00 C ATOM 983 O ASP A 60 4.737 13.048 -2.042 1.00 0.00 O ATOM 984 CB ASP A 60 5.779 15.412 -0.264 1.00 0.00 C ATOM 985 CG ASP A 60 6.506 14.170 0.213 1.00 0.00 C ATOM 986 OD1 ASP A 60 6.141 13.644 1.285 1.00 0.00 O ATOM 987 OD2 ASP A 60 7.442 13.725 -0.485 1.00 0.00 O ATOM 0 H ASP A 60 3.957 13.500 0.470 1.00 0.00 H new ATOM 0 HA ASP A 60 3.886 16.030 -1.074 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.373 15.904 -1.034 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.685 16.115 0.564 1.00 0.00 H new ATOM 992 N PRO A 61 4.364 14.913 -3.249 1.00 0.00 N ATOM 993 CA PRO A 61 4.456 14.246 -4.552 1.00 0.00 C ATOM 994 C PRO A 61 5.876 13.797 -4.875 1.00 0.00 C ATOM 995 O PRO A 61 6.125 13.200 -5.921 1.00 0.00 O ATOM 996 CB PRO A 61 3.999 15.327 -5.535 1.00 0.00 C ATOM 997 CG PRO A 61 4.294 16.615 -4.847 1.00 0.00 C ATOM 998 CD PRO A 61 4.096 16.355 -3.379 1.00 0.00 C ATOM 0 HA PRO A 61 3.857 13.336 -4.588 1.00 0.00 H new ATOM 0 HB2 PRO A 61 4.534 15.253 -6.482 1.00 0.00 H new ATOM 0 HB3 PRO A 61 2.937 15.233 -5.761 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.313 16.942 -5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.630 17.405 -5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.779 16.947 -2.770 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.085 16.606 -3.059 1.00 0.00 H new ATOM 1006 N ASN A 62 6.805 14.089 -3.970 1.00 0.00 N ATOM 1007 CA ASN A 62 8.201 13.714 -4.159 1.00 0.00 C ATOM 1008 C ASN A 62 8.487 12.348 -3.543 1.00 0.00 C ATOM 1009 O ASN A 62 9.346 11.607 -4.022 1.00 0.00 O ATOM 1010 CB ASN A 62 9.122 14.768 -3.540 1.00 0.00 C ATOM 1011 CG ASN A 62 10.467 14.842 -4.237 1.00 0.00 C ATOM 1012 OD1 ASN A 62 11.177 13.842 -4.347 1.00 0.00 O ATOM 1013 ND2 ASN A 62 10.823 16.030 -4.711 1.00 0.00 N ATOM 0 H ASN A 62 6.616 14.584 -3.099 1.00 0.00 H new ATOM 0 HA ASN A 62 8.393 13.656 -5.230 1.00 0.00 H new ATOM 0 HB2 ASN A 62 8.637 15.743 -3.587 1.00 0.00 H new ATOM 0 HB3 ASN A 62 9.275 14.539 -2.485 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.717 16.141 -5.189 1.00 0.00 H new ATOM 0 HD22 ASN A 62 10.202 16.831 -4.597 1.00 0.00 H new ATOM 1020 N CYS A 63 7.762 12.022 -2.479 1.00 0.00 N ATOM 1021 CA CYS A 63 7.937 10.745 -1.796 1.00 0.00 C ATOM 1022 C CYS A 63 7.695 9.581 -2.751 1.00 0.00 C ATOM 1023 O CYS A 63 8.311 8.522 -2.625 1.00 0.00 O ATOM 1024 CB CYS A 63 6.986 10.647 -0.602 1.00 0.00 C ATOM 1025 SG CYS A 63 7.658 11.324 0.934 1.00 0.00 S ATOM 0 H CYS A 63 7.047 12.624 -2.070 1.00 0.00 H new ATOM 0 HA CYS A 63 8.965 10.690 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.061 11.171 -0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.727 9.600 -0.442 1.00 0.00 H new ATOM 0 HG CYS A 63 6.812 12.170 1.442 1.00 0.00 H new ATOM 1031 N VAL A 64 6.793 9.783 -3.707 1.00 0.00 N ATOM 1032 CA VAL A 64 6.469 8.749 -4.683 1.00 0.00 C ATOM 1033 C VAL A 64 7.727 8.232 -5.373 1.00 0.00 C ATOM 1034 O VAL A 64 7.983 7.029 -5.398 1.00 0.00 O ATOM 1035 CB VAL A 64 5.490 9.273 -5.750 1.00 0.00 C ATOM 1036 CG1 VAL A 64 5.184 8.189 -6.772 1.00 0.00 C ATOM 1037 CG2 VAL A 64 4.212 9.778 -5.098 1.00 0.00 C ATOM 0 H VAL A 64 6.274 10.653 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 64 5.997 7.933 -4.136 1.00 0.00 H new ATOM 0 HB VAL A 64 5.960 10.108 -6.270 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.491 8.578 -7.518 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.107 7.879 -7.261 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.734 7.332 -6.270 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.532 10.145 -5.867 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.737 8.964 -4.551 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.451 10.588 -4.409 1.00 0.00 H new ATOM 1047 N GLY A 65 8.509 9.150 -5.933 1.00 0.00 N ATOM 1048 CA GLY A 65 9.731 8.767 -6.615 1.00 0.00 C ATOM 1049 C GLY A 65 10.686 8.011 -5.713 1.00 0.00 C ATOM 1050 O GLY A 65 11.128 6.911 -6.046 1.00 0.00 O ATOM 0 H GLY A 65 8.318 10.152 -5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.483 8.148 -7.477 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.226 9.660 -6.996 1.00 0.00 H new ATOM 1054 N THR A 66 11.008 8.602 -4.567 1.00 0.00 N ATOM 1055 CA THR A 66 11.920 7.980 -3.616 1.00 0.00 C ATOM 1056 C THR A 66 11.655 6.483 -3.499 1.00 0.00 C ATOM 1057 O THR A 66 12.586 5.679 -3.457 1.00 0.00 O ATOM 1058 CB THR A 66 11.799 8.621 -2.220 1.00 0.00 C ATOM 1059 OG1 THR A 66 12.376 9.931 -2.231 1.00 0.00 O ATOM 1060 CG2 THR A 66 12.492 7.765 -1.170 1.00 0.00 C ATOM 0 H THR A 66 10.650 9.511 -4.275 1.00 0.00 H new ATOM 0 HA THR A 66 12.929 8.140 -3.995 1.00 0.00 H new ATOM 0 HB THR A 66 10.741 8.693 -1.968 1.00 0.00 H new ATOM 0 HG1 THR A 66 12.294 10.332 -1.341 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.394 8.237 -0.193 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.031 6.777 -1.144 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.548 7.666 -1.420 1.00 0.00 H new ATOM 1068 N VAL A 67 10.379 6.115 -3.448 1.00 0.00 N ATOM 1069 CA VAL A 67 9.992 4.713 -3.339 1.00 0.00 C ATOM 1070 C VAL A 67 10.188 3.984 -4.663 1.00 0.00 C ATOM 1071 O VAL A 67 10.725 2.876 -4.701 1.00 0.00 O ATOM 1072 CB VAL A 67 8.522 4.570 -2.899 1.00 0.00 C ATOM 1073 CG1 VAL A 67 8.138 3.102 -2.790 1.00 0.00 C ATOM 1074 CG2 VAL A 67 8.289 5.290 -1.580 1.00 0.00 C ATOM 0 H VAL A 67 9.596 6.768 -3.480 1.00 0.00 H new ATOM 0 HA VAL A 67 10.636 4.264 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 67 7.887 5.032 -3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.097 3.020 -2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 67 8.265 2.620 -3.759 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.776 2.613 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 67 7.246 5.179 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 67 8.932 4.860 -0.812 1.00 0.00 H new ATOM 0 HG23 VAL A 67 8.522 6.348 -1.697 1.00 0.00 H new ATOM 1084 N LEU A 68 9.749 4.612 -5.749 1.00 0.00 N ATOM 1085 CA LEU A 68 9.877 4.023 -7.077 1.00 0.00 C ATOM 1086 C LEU A 68 11.306 3.554 -7.330 1.00 0.00 C ATOM 1087 O LEU A 68 11.529 2.444 -7.812 1.00 0.00 O ATOM 1088 CB LEU A 68 9.463 5.035 -8.147 1.00 0.00 C ATOM 1089 CG LEU A 68 7.987 5.432 -8.161 1.00 0.00 C ATOM 1090 CD1 LEU A 68 7.760 6.613 -9.091 1.00 0.00 C ATOM 1091 CD2 LEU A 68 7.121 4.251 -8.575 1.00 0.00 C ATOM 0 H LEU A 68 9.302 5.529 -5.735 1.00 0.00 H new ATOM 0 HA LEU A 68 9.216 3.158 -7.129 1.00 0.00 H new ATOM 0 HB2 LEU A 68 10.060 5.937 -8.015 1.00 0.00 H new ATOM 0 HB3 LEU A 68 9.717 4.625 -9.124 1.00 0.00 H new ATOM 0 HG LEU A 68 7.702 5.731 -7.152 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.703 6.881 -9.088 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.351 7.463 -8.750 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.063 6.343 -10.103 1.00 0.00 H new ATOM 0 HD21 LEU A 68 6.073 4.552 -8.579 1.00 0.00 H new ATOM 0 HD22 LEU A 68 7.408 3.922 -9.574 1.00 0.00 H new ATOM 0 HD23 LEU A 68 7.260 3.432 -7.869 1.00 0.00 H new ATOM 1103 N ALA A 69 12.270 4.407 -7.000 1.00 0.00 N ATOM 1104 CA ALA A 69 13.678 4.078 -7.187 1.00 0.00 C ATOM 1105 C ALA A 69 14.084 2.888 -6.323 1.00 0.00 C ATOM 1106 O ALA A 69 14.895 2.059 -6.733 1.00 0.00 O ATOM 1107 CB ALA A 69 14.549 5.285 -6.869 1.00 0.00 C ATOM 0 H ALA A 69 12.102 5.331 -6.602 1.00 0.00 H new ATOM 0 HA ALA A 69 13.825 3.802 -8.231 1.00 0.00 H new ATOM 0 HB1 ALA A 69 15.598 5.025 -7.013 1.00 0.00 H new ATOM 0 HB2 ALA A 69 14.285 6.109 -7.532 1.00 0.00 H new ATOM 0 HB3 ALA A 69 14.389 5.587 -5.834 1.00 0.00 H new ATOM 1113 N SER A 70 13.514 2.812 -5.124 1.00 0.00 N ATOM 1114 CA SER A 70 13.820 1.726 -4.200 1.00 0.00 C ATOM 1115 C SER A 70 13.399 0.381 -4.784 1.00 0.00 C ATOM 1116 O SER A 70 13.997 -0.652 -4.485 1.00 0.00 O ATOM 1117 CB SER A 70 13.119 1.956 -2.860 1.00 0.00 C ATOM 1118 OG SER A 70 13.934 2.710 -1.980 1.00 0.00 O ATOM 0 H SER A 70 12.838 3.489 -4.770 1.00 0.00 H new ATOM 0 HA SER A 70 14.898 1.711 -4.040 1.00 0.00 H new ATOM 0 HB2 SER A 70 12.176 2.478 -3.024 1.00 0.00 H new ATOM 0 HB3 SER A 70 12.877 0.996 -2.404 1.00 0.00 H new ATOM 0 HG SER A 70 13.367 3.240 -1.382 1.00 0.00 H new ATOM 1124 N ARG A 71 12.364 0.404 -5.618 1.00 0.00 N ATOM 1125 CA ARG A 71 11.861 -0.813 -6.244 1.00 0.00 C ATOM 1126 C ARG A 71 13.004 -1.768 -6.574 1.00 0.00 C ATOM 1127 O ARG A 71 14.149 -1.360 -6.772 1.00 0.00 O ATOM 1128 CB ARG A 71 11.082 -0.474 -7.516 1.00 0.00 C ATOM 1129 CG ARG A 71 9.716 0.137 -7.249 1.00 0.00 C ATOM 1130 CD ARG A 71 9.036 0.567 -8.540 1.00 0.00 C ATOM 1131 NE ARG A 71 9.875 1.469 -9.325 1.00 0.00 N ATOM 1132 CZ ARG A 71 10.798 1.052 -10.185 1.00 0.00 C ATOM 1133 NH1 ARG A 71 11.000 -0.245 -10.368 1.00 0.00 N ATOM 1134 NH2 ARG A 71 11.521 1.934 -10.863 1.00 0.00 N ATOM 0 H ARG A 71 11.858 1.251 -5.876 1.00 0.00 H new ATOM 0 HA ARG A 71 11.193 -1.305 -5.537 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.669 0.219 -8.118 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.956 -1.381 -8.107 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.088 -0.586 -6.729 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.824 0.998 -6.589 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.796 -0.314 -9.135 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.093 1.060 -8.306 1.00 0.00 H new ATOM 0 HE ARG A 71 9.745 2.474 -9.206 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.446 -0.926 -9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.709 -0.562 -11.029 1.00 0.00 H new ATOM 0 HH21 ARG A 71 11.368 2.933 -10.724 1.00 0.00 H new ATOM 0 HH22 ARG A 71 12.229 1.613 -11.523 1.00 0.00 H new ATOM 1148 N PRO A 72 12.690 -3.070 -6.635 1.00 0.00 N ATOM 1149 CA PRO A 72 11.331 -3.568 -6.401 1.00 0.00 C ATOM 1150 C PRO A 72 10.908 -3.433 -4.942 1.00 0.00 C ATOM 1151 O PRO A 72 11.650 -2.900 -4.116 1.00 0.00 O ATOM 1152 CB PRO A 72 11.420 -5.044 -6.798 1.00 0.00 C ATOM 1153 CG PRO A 72 12.855 -5.400 -6.610 1.00 0.00 C ATOM 1154 CD PRO A 72 13.636 -4.157 -6.937 1.00 0.00 C ATOM 0 HA PRO A 72 10.588 -3.005 -6.966 1.00 0.00 H new ATOM 0 HB2 PRO A 72 10.774 -5.662 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 72 11.106 -5.196 -7.831 1.00 0.00 H new ATOM 0 HG2 PRO A 72 13.046 -5.723 -5.587 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.142 -6.224 -7.263 1.00 0.00 H new ATOM 0 HD2 PRO A 72 14.541 -4.081 -6.334 1.00 0.00 H new ATOM 0 HD3 PRO A 72 13.946 -4.141 -7.982 1.00 0.00 H new ATOM 1162 N HIS A 73 9.711 -3.921 -4.630 1.00 0.00 N ATOM 1163 CA HIS A 73 9.189 -3.855 -3.270 1.00 0.00 C ATOM 1164 C HIS A 73 8.515 -5.168 -2.883 1.00 0.00 C ATOM 1165 O HIS A 73 7.884 -5.823 -3.713 1.00 0.00 O ATOM 1166 CB HIS A 73 8.197 -2.700 -3.136 1.00 0.00 C ATOM 1167 CG HIS A 73 8.849 -1.379 -2.865 1.00 0.00 C ATOM 1168 ND1 HIS A 73 9.014 -0.868 -1.594 1.00 0.00 N ATOM 1169 CD2 HIS A 73 9.379 -0.463 -3.709 1.00 0.00 C ATOM 1170 CE1 HIS A 73 9.617 0.305 -1.669 1.00 0.00 C ATOM 1171 NE2 HIS A 73 9.849 0.574 -2.941 1.00 0.00 N ATOM 0 H HIS A 73 9.085 -4.366 -5.301 1.00 0.00 H new ATOM 0 HA HIS A 73 10.027 -3.683 -2.594 1.00 0.00 H new ATOM 0 HB2 HIS A 73 7.612 -2.626 -4.053 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.499 -2.923 -2.330 1.00 0.00 H new ATOM 0 HD2 HIS A 73 9.424 -0.534 -4.786 1.00 0.00 H new ATOM 0 HE1 HIS A 73 9.876 0.937 -0.832 1.00 0.00 H new ATOM 0 HE2 HIS A 73 10.304 1.415 -3.296 1.00 0.00 H new ATOM 1180 N THR A 74 8.653 -5.548 -1.616 1.00 0.00 N ATOM 1181 CA THR A 74 8.059 -6.783 -1.120 1.00 0.00 C ATOM 1182 C THR A 74 7.559 -6.616 0.311 1.00 0.00 C ATOM 1183 O THR A 74 8.350 -6.584 1.255 1.00 0.00 O ATOM 1184 CB THR A 74 9.064 -7.949 -1.168 1.00 0.00 C ATOM 1185 OG1 THR A 74 9.702 -7.993 -2.450 1.00 0.00 O ATOM 1186 CG2 THR A 74 8.369 -9.274 -0.895 1.00 0.00 C ATOM 0 H THR A 74 9.171 -5.018 -0.915 1.00 0.00 H new ATOM 0 HA THR A 74 7.216 -7.013 -1.772 1.00 0.00 H new ATOM 0 HB THR A 74 9.815 -7.785 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 74 10.341 -8.736 -2.472 1.00 0.00 H new ATOM 0 HG21 THR A 74 9.099 -10.083 -0.934 1.00 0.00 H new ATOM 0 HG22 THR A 74 7.910 -9.247 0.093 1.00 0.00 H new ATOM 0 HG23 THR A 74 7.599 -9.443 -1.648 1.00 0.00 H new ATOM 1194 N LEU A 75 6.244 -6.512 0.465 1.00 0.00 N ATOM 1195 CA LEU A 75 5.639 -6.349 1.782 1.00 0.00 C ATOM 1196 C LEU A 75 4.807 -7.573 2.154 1.00 0.00 C ATOM 1197 O LEU A 75 4.020 -8.069 1.348 1.00 0.00 O ATOM 1198 CB LEU A 75 4.763 -5.095 1.811 1.00 0.00 C ATOM 1199 CG LEU A 75 3.711 -5.037 2.919 1.00 0.00 C ATOM 1200 CD1 LEU A 75 4.377 -4.998 4.286 1.00 0.00 C ATOM 1201 CD2 LEU A 75 2.804 -3.830 2.731 1.00 0.00 C ATOM 0 H LEU A 75 5.576 -6.538 -0.306 1.00 0.00 H new ATOM 0 HA LEU A 75 6.441 -6.242 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.412 -4.225 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.255 -5.008 0.850 1.00 0.00 H new ATOM 0 HG LEU A 75 3.100 -5.938 2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.613 -4.957 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 75 4.983 -5.894 4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 75 5.013 -4.115 4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 75 2.062 -3.805 3.529 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.401 -2.918 2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.299 -3.901 1.768 1.00 0.00 H new ATOM 1213 N ASP A 76 4.987 -8.053 3.379 1.00 0.00 N ATOM 1214 CA ASP A 76 4.251 -9.217 3.859 1.00 0.00 C ATOM 1215 C ASP A 76 4.531 -10.436 2.985 1.00 0.00 C ATOM 1216 O ASP A 76 3.610 -11.071 2.475 1.00 0.00 O ATOM 1217 CB ASP A 76 2.750 -8.925 3.882 1.00 0.00 C ATOM 1218 CG ASP A 76 2.034 -9.659 4.999 1.00 0.00 C ATOM 1219 OD1 ASP A 76 2.329 -10.855 5.207 1.00 0.00 O ATOM 1220 OD2 ASP A 76 1.180 -9.038 5.665 1.00 0.00 O ATOM 0 H ASP A 76 5.636 -7.655 4.058 1.00 0.00 H new ATOM 0 HA ASP A 76 4.586 -9.434 4.873 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.593 -7.852 3.997 1.00 0.00 H new ATOM 0 HB3 ASP A 76 2.313 -9.210 2.925 1.00 0.00 H new ATOM 1225 N GLY A 77 5.811 -10.756 2.816 1.00 0.00 N ATOM 1226 CA GLY A 77 6.189 -11.896 2.003 1.00 0.00 C ATOM 1227 C GLY A 77 5.425 -11.954 0.695 1.00 0.00 C ATOM 1228 O GLY A 77 5.288 -13.021 0.096 1.00 0.00 O ATOM 0 H GLY A 77 6.592 -10.246 3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 77 7.258 -11.851 1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.012 -12.813 2.564 1.00 0.00 H new ATOM 1232 N ARG A 78 4.925 -10.806 0.252 1.00 0.00 N ATOM 1233 CA ARG A 78 4.167 -10.731 -0.991 1.00 0.00 C ATOM 1234 C ARG A 78 4.835 -9.778 -1.978 1.00 0.00 C ATOM 1235 O ARG A 78 5.059 -8.608 -1.671 1.00 0.00 O ATOM 1236 CB ARG A 78 2.734 -10.274 -0.714 1.00 0.00 C ATOM 1237 CG ARG A 78 2.034 -9.691 -1.931 1.00 0.00 C ATOM 1238 CD ARG A 78 1.915 -10.716 -3.048 1.00 0.00 C ATOM 1239 NE ARG A 78 1.241 -11.933 -2.605 1.00 0.00 N ATOM 1240 CZ ARG A 78 0.588 -12.751 -3.424 1.00 0.00 C ATOM 1241 NH1 ARG A 78 0.523 -12.484 -4.720 1.00 0.00 N ATOM 1242 NH2 ARG A 78 0.000 -13.840 -2.945 1.00 0.00 N ATOM 0 H ARG A 78 5.031 -9.914 0.736 1.00 0.00 H new ATOM 0 HA ARG A 78 4.143 -11.727 -1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 78 2.156 -11.121 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 78 2.747 -9.527 0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 78 1.041 -9.342 -1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 78 2.587 -8.823 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 78 1.365 -10.281 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 78 2.909 -10.966 -3.417 1.00 0.00 H new ATOM 0 HE ARG A 78 1.273 -12.168 -1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.975 -11.649 -5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 78 0.021 -13.114 -5.346 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.049 -14.049 -1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.501 -14.468 -3.574 1.00 0.00 H new ATOM 1256 N ASN A 79 5.150 -10.287 -3.164 1.00 0.00 N ATOM 1257 CA ASN A 79 5.793 -9.481 -4.196 1.00 0.00 C ATOM 1258 C ASN A 79 4.870 -8.361 -4.665 1.00 0.00 C ATOM 1259 O ASN A 79 3.771 -8.615 -5.159 1.00 0.00 O ATOM 1260 CB ASN A 79 6.193 -10.360 -5.383 1.00 0.00 C ATOM 1261 CG ASN A 79 6.879 -11.640 -4.950 1.00 0.00 C ATOM 1262 OD1 ASN A 79 6.270 -12.710 -4.933 1.00 0.00 O ATOM 1263 ND2 ASN A 79 8.155 -11.537 -4.597 1.00 0.00 N ATOM 0 H ASN A 79 4.971 -11.254 -3.435 1.00 0.00 H new ATOM 0 HA ASN A 79 6.689 -9.033 -3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 79 5.305 -10.606 -5.965 1.00 0.00 H new ATOM 0 HB3 ASN A 79 6.858 -9.799 -6.039 1.00 0.00 H new ATOM 0 HD21 ASN A 79 8.670 -12.365 -4.297 1.00 0.00 H new ATOM 0 HD22 ASN A 79 8.621 -10.630 -4.626 1.00 0.00 H new ATOM 1270 N ILE A 80 5.325 -7.122 -4.509 1.00 0.00 N ATOM 1271 CA ILE A 80 4.540 -5.964 -4.918 1.00 0.00 C ATOM 1272 C ILE A 80 5.388 -4.982 -5.720 1.00 0.00 C ATOM 1273 O ILE A 80 6.616 -5.072 -5.732 1.00 0.00 O ATOM 1274 CB ILE A 80 3.939 -5.233 -3.703 1.00 0.00 C ATOM 1275 CG1 ILE A 80 5.025 -4.450 -2.963 1.00 0.00 C ATOM 1276 CG2 ILE A 80 3.264 -6.226 -2.769 1.00 0.00 C ATOM 1277 CD1 ILE A 80 4.477 -3.449 -1.970 1.00 0.00 C ATOM 0 H ILE A 80 6.233 -6.895 -4.103 1.00 0.00 H new ATOM 0 HA ILE A 80 3.729 -6.337 -5.544 1.00 0.00 H new ATOM 0 HB ILE A 80 3.187 -4.528 -4.057 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.674 -5.151 -2.439 1.00 0.00 H new ATOM 0 HG13 ILE A 80 5.644 -3.926 -3.691 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.844 -5.695 -1.915 1.00 0.00 H new ATOM 0 HG22 ILE A 80 2.467 -6.743 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 80 3.997 -6.953 -2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.303 -2.931 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.851 -2.725 -2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 80 3.882 -3.969 -1.220 1.00 0.00 H new ATOM 1289 N ASP A 81 4.725 -4.043 -6.386 1.00 0.00 N ATOM 1290 CA ASP A 81 5.417 -3.041 -7.188 1.00 0.00 C ATOM 1291 C ASP A 81 4.597 -1.758 -7.281 1.00 0.00 C ATOM 1292 O ASP A 81 3.532 -1.717 -7.898 1.00 0.00 O ATOM 1293 CB ASP A 81 5.699 -3.584 -8.589 1.00 0.00 C ATOM 1294 CG ASP A 81 6.821 -2.838 -9.285 1.00 0.00 C ATOM 1295 OD1 ASP A 81 7.825 -2.516 -8.614 1.00 0.00 O ATOM 1296 OD2 ASP A 81 6.696 -2.577 -10.499 1.00 0.00 O ATOM 0 H ASP A 81 3.709 -3.955 -6.386 1.00 0.00 H new ATOM 0 HA ASP A 81 6.364 -2.811 -6.699 1.00 0.00 H new ATOM 0 HB2 ASP A 81 5.957 -4.641 -8.521 1.00 0.00 H new ATOM 0 HB3 ASP A 81 4.793 -3.515 -9.191 1.00 0.00 H new ATOM 1301 N PRO A 82 5.101 -0.686 -6.654 1.00 0.00 N ATOM 1302 CA PRO A 82 4.431 0.618 -6.652 1.00 0.00 C ATOM 1303 C PRO A 82 4.456 1.286 -8.023 1.00 0.00 C ATOM 1304 O PRO A 82 5.304 0.976 -8.860 1.00 0.00 O ATOM 1305 CB PRO A 82 5.246 1.434 -5.645 1.00 0.00 C ATOM 1306 CG PRO A 82 6.595 0.802 -5.649 1.00 0.00 C ATOM 1307 CD PRO A 82 6.366 -0.662 -5.899 1.00 0.00 C ATOM 0 HA PRO A 82 3.375 0.532 -6.397 1.00 0.00 H new ATOM 0 HB2 PRO A 82 5.299 2.483 -5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.796 1.401 -4.653 1.00 0.00 H new ATOM 0 HG2 PRO A 82 7.227 1.236 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 82 7.103 0.961 -4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 82 7.183 -1.105 -6.469 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.288 -1.221 -4.967 1.00 0.00 H new ATOM 1315 N LYS A 83 3.522 2.204 -8.246 1.00 0.00 N ATOM 1316 CA LYS A 83 3.438 2.917 -9.515 1.00 0.00 C ATOM 1317 C LYS A 83 3.114 4.390 -9.290 1.00 0.00 C ATOM 1318 O LYS A 83 2.356 4.754 -8.390 1.00 0.00 O ATOM 1319 CB LYS A 83 2.373 2.281 -10.411 1.00 0.00 C ATOM 1320 CG LYS A 83 2.663 0.833 -10.766 1.00 0.00 C ATOM 1321 CD LYS A 83 3.697 0.727 -11.875 1.00 0.00 C ATOM 1322 CE LYS A 83 3.046 0.756 -13.249 1.00 0.00 C ATOM 1323 NZ LYS A 83 2.706 2.143 -13.672 1.00 0.00 N ATOM 0 H LYS A 83 2.812 2.472 -7.564 1.00 0.00 H new ATOM 0 HA LYS A 83 4.408 2.847 -10.008 1.00 0.00 H new ATOM 0 HB2 LYS A 83 1.407 2.337 -9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 83 2.289 2.862 -11.330 1.00 0.00 H new ATOM 0 HG2 LYS A 83 3.021 0.305 -9.882 1.00 0.00 H new ATOM 0 HG3 LYS A 83 1.741 0.342 -11.079 1.00 0.00 H new ATOM 0 HD2 LYS A 83 4.408 1.549 -11.791 1.00 0.00 H new ATOM 0 HD3 LYS A 83 4.263 -0.197 -11.759 1.00 0.00 H new ATOM 0 HE2 LYS A 83 3.720 0.308 -13.980 1.00 0.00 H new ATOM 0 HE3 LYS A 83 2.141 0.148 -13.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 2.655 2.187 -14.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 1.787 2.414 -13.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 3.439 2.799 -13.334 1.00 0.00 H new ATOM 1337 N PRO A 84 3.698 5.260 -10.127 1.00 0.00 N ATOM 1338 CA PRO A 84 3.485 6.708 -10.040 1.00 0.00 C ATOM 1339 C PRO A 84 2.073 7.111 -10.451 1.00 0.00 C ATOM 1340 O PRO A 84 1.683 8.271 -10.311 1.00 0.00 O ATOM 1341 CB PRO A 84 4.511 7.277 -11.023 1.00 0.00 C ATOM 1342 CG PRO A 84 4.751 6.178 -11.999 1.00 0.00 C ATOM 1343 CD PRO A 84 4.613 4.898 -11.223 1.00 0.00 C ATOM 0 HA PRO A 84 3.601 7.077 -9.021 1.00 0.00 H new ATOM 0 HB2 PRO A 84 4.131 8.170 -11.519 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.432 7.562 -10.514 1.00 0.00 H new ATOM 0 HG2 PRO A 84 4.031 6.218 -12.817 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.743 6.260 -12.443 1.00 0.00 H new ATOM 0 HD2 PRO A 84 4.205 4.097 -11.839 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.575 4.551 -10.845 1.00 0.00 H new ATOM 1351 N CYS A 85 1.311 6.148 -10.957 1.00 0.00 N ATOM 1352 CA CYS A 85 -0.059 6.403 -11.389 1.00 0.00 C ATOM 1353 C CYS A 85 -0.091 7.435 -12.512 1.00 0.00 C ATOM 1354 O CYS A 85 -0.887 8.374 -12.484 1.00 0.00 O ATOM 1355 CB CYS A 85 -0.905 6.886 -10.211 1.00 0.00 C ATOM 1356 SG CYS A 85 -1.486 5.561 -9.126 1.00 0.00 S ATOM 0 H CYS A 85 1.618 5.183 -11.078 1.00 0.00 H new ATOM 0 HA CYS A 85 -0.475 5.469 -11.767 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -0.319 7.592 -9.623 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -1.767 7.430 -10.596 1.00 0.00 H new ATOM 0 HG CYS A 85 -2.621 5.903 -8.593 1.00 0.00 H new ATOM 1362 N THR A 86 0.780 7.256 -13.499 1.00 0.00 N ATOM 1363 CA THR A 86 0.853 8.172 -14.630 1.00 0.00 C ATOM 1364 C THR A 86 1.041 7.415 -15.940 1.00 0.00 C ATOM 1365 O THR A 86 1.585 6.311 -15.975 1.00 0.00 O ATOM 1366 CB THR A 86 2.006 9.180 -14.463 1.00 0.00 C ATOM 1367 OG1 THR A 86 3.232 8.484 -14.210 1.00 0.00 O ATOM 1368 CG2 THR A 86 1.720 10.145 -13.322 1.00 0.00 C ATOM 0 H THR A 86 1.446 6.484 -13.538 1.00 0.00 H new ATOM 0 HA THR A 86 -0.092 8.714 -14.659 1.00 0.00 H new ATOM 0 HB THR A 86 2.097 9.751 -15.387 1.00 0.00 H new ATOM 0 HG1 THR A 86 3.960 9.131 -14.107 1.00 0.00 H new ATOM 0 HG21 THR A 86 2.548 10.847 -13.223 1.00 0.00 H new ATOM 0 HG22 THR A 86 0.802 10.694 -13.531 1.00 0.00 H new ATOM 0 HG23 THR A 86 1.605 9.586 -12.393 1.00 0.00 H new