USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 512 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 44 GLN :FLIP amide:sc= -0.102 F(o=-2.4!,f=-0.1) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 2.1: A 40 THR OG1 : rot 160:sc= -2.88! USER MOD Set 2.2: A 77 ASN : amide:sc= -10.7! C(o=-14!,f=-21!) USER MOD Set 3.1: A 37 CYS SG : rot -172:sc= -1.58 USER MOD Set 3.2: A 39 HIS : no HD1:sc= -0.8 K(o=-4.7,f=-5.7!) USER MOD Set 3.3: A 59 CYS SG : rot 50:sc= -0.845 USER MOD Set 3.4: A 62 CYS SG : rot -129:sc= -1.52 USER MOD Set 4.1: A 18 CYS SG : rot 162:sc= -2.36! USER MOD Set 4.2: A 21 CYS SG : rot -51:sc= 0.286 USER MOD Set 4.3: A 42 CYS SG : rot -133:sc= -0.431! USER MOD Set 4.4: A 45 CYS SG : rot 85:sc= -2.16 USER MOD Single : A 22 MET CE :methyl -163:sc= -1.4 (180deg=-2.37) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.351 USER MOD Single : A 29 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.35) USER MOD Single : A 33 LYS NZ :NH3+ -133:sc= -0.0259 (180deg=-0.772) USER MOD Single : A 36 HIS : no HE2:sc= -3.43! X(o=-3.4!,f=-3.1) USER MOD Single : A 63 SER OG : rot -18:sc= 0.0241 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot -90:sc= -1.39 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -6.177 -6.026 -5.039 1.00 0.00 N ATOM 180 CA VAL A 15 -5.685 -5.857 -3.676 1.00 0.00 C ATOM 181 C VAL A 15 -6.216 -4.570 -3.056 1.00 0.00 C ATOM 182 O VAL A 15 -5.525 -3.914 -2.274 1.00 0.00 O ATOM 183 CB VAL A 15 -4.146 -5.839 -3.634 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.581 -7.158 -4.138 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.605 -4.672 -4.448 1.00 0.00 C ATOM 0 HA VAL A 15 -6.046 -6.709 -3.100 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.830 -5.709 -2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.492 -7.125 -4.101 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.942 -7.972 -3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.904 -7.323 -5.166 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.516 -4.674 -4.408 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.930 -4.769 -5.484 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.981 -3.736 -4.036 1.00 0.00 H new ATOM 195 N LEU A 16 -7.446 -4.213 -3.408 1.00 0.00 N ATOM 196 CA LEU A 16 -8.071 -3.003 -2.885 1.00 0.00 C ATOM 197 C LEU A 16 -7.767 -2.831 -1.400 1.00 0.00 C ATOM 198 O LEU A 16 -7.787 -1.717 -0.878 1.00 0.00 O ATOM 199 CB LEU A 16 -9.584 -3.051 -3.106 1.00 0.00 C ATOM 200 CG LEU A 16 -10.045 -3.276 -4.546 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.509 -3.688 -4.579 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.823 -2.023 -5.379 1.00 0.00 C ATOM 0 H LEU A 16 -8.031 -4.744 -4.053 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.658 -2.149 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.997 -3.846 -2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.013 -2.114 -2.751 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.452 -4.083 -4.976 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.820 -3.844 -5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.639 -4.613 -4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.118 -2.903 -4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.157 -2.202 -6.401 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.390 -1.196 -4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.762 -1.772 -5.383 1.00 0.00 H new ATOM 214 N GLU A 17 -7.483 -3.942 -0.727 1.00 0.00 N ATOM 215 CA GLU A 17 -7.173 -3.913 0.698 1.00 0.00 C ATOM 216 C GLU A 17 -5.672 -4.056 0.931 1.00 0.00 C ATOM 217 O GLU A 17 -4.923 -4.417 0.023 1.00 0.00 O ATOM 218 CB GLU A 17 -7.923 -5.029 1.428 1.00 0.00 C ATOM 219 CG GLU A 17 -9.269 -4.596 1.984 1.00 0.00 C ATOM 220 CD GLU A 17 -10.279 -5.726 2.013 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.174 -6.593 2.906 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.175 -5.744 1.143 1.00 0.00 O ATOM 0 H GLU A 17 -7.461 -4.872 -1.145 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.494 -2.950 1.095 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.074 -5.863 0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.303 -5.397 2.246 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.133 -4.209 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.662 -3.778 1.380 1.00 0.00 H new ATOM 229 N CYS A 18 -5.240 -3.770 2.154 1.00 0.00 N ATOM 230 CA CYS A 18 -3.829 -3.865 2.509 1.00 0.00 C ATOM 231 C CYS A 18 -3.437 -5.311 2.799 1.00 0.00 C ATOM 232 O CYS A 18 -4.150 -6.049 3.479 1.00 0.00 O ATOM 233 CB CYS A 18 -3.527 -2.989 3.727 1.00 0.00 C ATOM 234 SG CYS A 18 -1.786 -3.031 4.260 1.00 0.00 S ATOM 0 H CYS A 18 -5.847 -3.470 2.917 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.243 -3.511 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.801 -1.959 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.158 -3.309 4.557 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.542 -2.011 5.028 1.00 0.00 H new ATOM 239 N PRO A 19 -2.276 -5.726 2.272 1.00 0.00 N ATOM 240 CA PRO A 19 -1.762 -7.086 2.461 1.00 0.00 C ATOM 241 C PRO A 19 -1.315 -7.343 3.896 1.00 0.00 C ATOM 242 O PRO A 19 -0.845 -8.433 4.224 1.00 0.00 O ATOM 243 CB PRO A 19 -0.565 -7.149 1.508 1.00 0.00 C ATOM 244 CG PRO A 19 -0.126 -5.734 1.358 1.00 0.00 C ATOM 245 CD PRO A 19 -1.375 -4.901 1.450 1.00 0.00 C ATOM 0 HA PRO A 19 -2.523 -7.840 2.262 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.233 -7.770 1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.846 -7.580 0.547 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.584 -5.461 2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.376 -5.580 0.403 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.180 -3.934 1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.799 -4.702 0.466 1.00 0.00 H new ATOM 253 N ILE A 20 -1.464 -6.333 4.746 1.00 0.00 N ATOM 254 CA ILE A 20 -1.077 -6.451 6.147 1.00 0.00 C ATOM 255 C ILE A 20 -2.292 -6.363 7.063 1.00 0.00 C ATOM 256 O ILE A 20 -2.731 -7.365 7.629 1.00 0.00 O ATOM 257 CB ILE A 20 -0.067 -5.358 6.545 1.00 0.00 C ATOM 258 CG1 ILE A 20 1.162 -5.412 5.636 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.338 -5.517 8.003 1.00 0.00 C ATOM 260 CD1 ILE A 20 2.225 -4.397 5.995 1.00 0.00 C ATOM 0 H ILE A 20 -1.850 -5.424 4.490 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.608 -7.428 6.264 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.542 -4.384 6.424 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.595 -6.411 5.683 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.849 -5.248 4.605 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.052 -4.738 8.269 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.545 -5.433 8.637 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.797 -6.495 8.149 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.066 -4.493 5.309 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.809 -3.392 5.920 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.567 -4.573 7.015 1.00 0.00 H new ATOM 272 N CYS A 21 -2.835 -5.158 7.203 1.00 0.00 N ATOM 273 CA CYS A 21 -4.001 -4.938 8.049 1.00 0.00 C ATOM 274 C CYS A 21 -5.276 -5.401 7.349 1.00 0.00 C ATOM 275 O CYS A 21 -6.263 -5.745 7.999 1.00 0.00 O ATOM 276 CB CYS A 21 -4.118 -3.457 8.418 1.00 0.00 C ATOM 277 SG CYS A 21 -4.131 -2.333 6.984 1.00 0.00 S ATOM 0 H CYS A 21 -2.485 -4.319 6.741 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.874 -5.524 8.960 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.033 -3.308 8.992 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.286 -3.189 9.069 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.123 -2.605 6.210 1.00 0.00 H new ATOM 282 N MET A 22 -5.246 -5.407 6.021 1.00 0.00 N ATOM 283 CA MET A 22 -6.398 -5.829 5.233 1.00 0.00 C ATOM 284 C MET A 22 -7.574 -4.879 5.437 1.00 0.00 C ATOM 285 O MET A 22 -8.709 -5.315 5.625 1.00 0.00 O ATOM 286 CB MET A 22 -6.807 -7.254 5.610 1.00 0.00 C ATOM 287 CG MET A 22 -5.756 -8.298 5.269 1.00 0.00 C ATOM 288 SD MET A 22 -5.653 -8.627 3.499 1.00 0.00 S ATOM 289 CE MET A 22 -4.107 -9.527 3.411 1.00 0.00 C ATOM 0 H MET A 22 -4.437 -5.125 5.468 1.00 0.00 H new ATOM 0 HA MET A 22 -6.114 -5.807 4.181 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.013 -7.293 6.680 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.736 -7.504 5.097 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.784 -7.961 5.629 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.986 -9.225 5.794 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.751 -9.539 2.381 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.366 -9.040 4.045 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.262 -10.550 3.753 1.00 0.00 H new ATOM 299 N GLU A 23 -7.294 -3.580 5.400 1.00 0.00 N ATOM 300 CA GLU A 23 -8.330 -2.570 5.583 1.00 0.00 C ATOM 301 C GLU A 23 -8.479 -1.712 4.330 1.00 0.00 C ATOM 302 O GLU A 23 -7.521 -1.087 3.875 1.00 0.00 O ATOM 303 CB GLU A 23 -8.002 -1.684 6.786 1.00 0.00 C ATOM 304 CG GLU A 23 -8.367 -2.311 8.121 1.00 0.00 C ATOM 305 CD GLU A 23 -7.788 -1.553 9.300 1.00 0.00 C ATOM 306 OE1 GLU A 23 -6.553 -1.597 9.484 1.00 0.00 O ATOM 307 OE2 GLU A 23 -8.568 -0.915 10.037 1.00 0.00 O ATOM 0 H GLU A 23 -6.359 -3.202 5.245 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.274 -3.083 5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.936 -1.458 6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.530 -0.736 6.683 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.452 -2.349 8.216 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.009 -3.340 8.145 1.00 0.00 H new ATOM 314 N SER A 24 -9.688 -1.686 3.778 1.00 0.00 N ATOM 315 CA SER A 24 -9.963 -0.909 2.576 1.00 0.00 C ATOM 316 C SER A 24 -9.122 0.364 2.548 1.00 0.00 C ATOM 317 O SER A 24 -9.088 1.121 3.518 1.00 0.00 O ATOM 318 CB SER A 24 -11.449 -0.552 2.502 1.00 0.00 C ATOM 319 OG SER A 24 -11.676 0.502 1.582 1.00 0.00 O ATOM 0 H SER A 24 -10.493 -2.194 4.145 1.00 0.00 H new ATOM 0 HA SER A 24 -9.699 -1.518 1.712 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.022 -1.429 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.805 -0.260 3.490 1.00 0.00 H new ATOM 0 HG SER A 24 -12.633 0.710 1.552 1.00 0.00 H new ATOM 325 N PHE A 25 -8.443 0.592 1.428 1.00 0.00 N ATOM 326 CA PHE A 25 -7.600 1.772 1.272 1.00 0.00 C ATOM 327 C PHE A 25 -8.446 3.041 1.216 1.00 0.00 C ATOM 328 O PHE A 25 -9.018 3.375 0.178 1.00 0.00 O ATOM 329 CB PHE A 25 -6.751 1.654 0.005 1.00 0.00 C ATOM 330 CG PHE A 25 -5.668 0.619 0.103 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.816 0.589 1.196 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.501 -0.325 -0.897 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.818 -0.362 1.288 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.505 -1.280 -0.810 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.663 -1.299 0.285 1.00 0.00 C ATOM 0 H PHE A 25 -8.460 -0.025 0.616 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.941 1.834 2.138 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.400 1.410 -0.836 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.299 2.622 -0.211 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.934 1.317 1.985 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.157 -0.315 -1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.159 -0.373 2.144 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.385 -2.010 -1.597 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.885 -2.045 0.357 1.00 0.00 H new ATOM 345 N THR A 26 -8.520 3.746 2.341 1.00 0.00 N ATOM 346 CA THR A 26 -9.297 4.977 2.421 1.00 0.00 C ATOM 347 C THR A 26 -8.406 6.201 2.245 1.00 0.00 C ATOM 348 O THR A 26 -7.300 6.257 2.782 1.00 0.00 O ATOM 349 CB THR A 26 -10.039 5.086 3.766 1.00 0.00 C ATOM 350 OG1 THR A 26 -9.099 5.252 4.833 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.886 3.847 4.018 1.00 0.00 C ATOM 0 H THR A 26 -8.051 3.486 3.209 1.00 0.00 H new ATOM 0 HA THR A 26 -10.028 4.943 1.613 1.00 0.00 H new ATOM 0 HB THR A 26 -10.696 5.955 3.724 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.579 5.322 5.684 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.401 3.946 4.974 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.620 3.740 3.220 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.244 2.966 4.041 1.00 0.00 H new ATOM 359 N GLU A 27 -8.895 7.180 1.490 1.00 0.00 N ATOM 360 CA GLU A 27 -8.141 8.404 1.244 1.00 0.00 C ATOM 361 C GLU A 27 -8.314 9.390 2.396 1.00 0.00 C ATOM 362 O GLU A 27 -8.415 10.597 2.182 1.00 0.00 O ATOM 363 CB GLU A 27 -8.590 9.051 -0.068 1.00 0.00 C ATOM 364 CG GLU A 27 -10.017 9.572 -0.032 1.00 0.00 C ATOM 365 CD GLU A 27 -10.312 10.544 -1.158 1.00 0.00 C ATOM 366 OE1 GLU A 27 -9.406 11.322 -1.523 1.00 0.00 O ATOM 367 OE2 GLU A 27 -11.448 10.525 -1.675 1.00 0.00 O ATOM 0 H GLU A 27 -9.809 7.149 1.038 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.086 8.142 1.168 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.917 9.875 -0.306 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.498 8.322 -0.873 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.708 8.731 -0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.196 10.064 0.924 1.00 0.00 H new ATOM 374 N GLU A 28 -8.347 8.865 3.617 1.00 0.00 N ATOM 375 CA GLU A 28 -8.509 9.699 4.802 1.00 0.00 C ATOM 376 C GLU A 28 -7.520 9.294 5.891 1.00 0.00 C ATOM 377 O GLU A 28 -6.840 10.140 6.470 1.00 0.00 O ATOM 378 CB GLU A 28 -9.940 9.596 5.333 1.00 0.00 C ATOM 379 CG GLU A 28 -10.203 10.470 6.548 1.00 0.00 C ATOM 380 CD GLU A 28 -10.413 11.927 6.185 1.00 0.00 C ATOM 381 OE1 GLU A 28 -9.961 12.338 5.095 1.00 0.00 O ATOM 382 OE2 GLU A 28 -11.029 12.656 6.990 1.00 0.00 O ATOM 0 H GLU A 28 -8.264 7.867 3.811 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.308 10.732 4.519 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.634 9.873 4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.149 8.558 5.591 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -11.084 10.100 7.073 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.363 10.389 7.238 1.00 0.00 H new ATOM 389 N GLN A 29 -7.448 7.995 6.163 1.00 0.00 N ATOM 390 CA GLN A 29 -6.543 7.479 7.184 1.00 0.00 C ATOM 391 C GLN A 29 -5.645 6.387 6.612 1.00 0.00 C ATOM 392 O GLN A 29 -4.427 6.410 6.797 1.00 0.00 O ATOM 393 CB GLN A 29 -7.338 6.933 8.371 1.00 0.00 C ATOM 394 CG GLN A 29 -6.487 6.663 9.601 1.00 0.00 C ATOM 395 CD GLN A 29 -5.810 7.913 10.128 1.00 0.00 C ATOM 396 OE1 GLN A 29 -6.411 8.987 10.172 1.00 0.00 O ATOM 397 NE2 GLN A 29 -4.552 7.780 10.532 1.00 0.00 N ATOM 0 H GLN A 29 -8.004 7.282 5.692 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.913 8.301 7.525 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.122 7.645 8.631 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.833 6.009 8.072 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.113 6.236 10.384 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.729 5.919 9.357 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.092 6.871 10.478 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.045 8.587 10.897 1.00 0.00 H new ATOM 406 N LEU A 30 -6.253 5.431 5.919 1.00 0.00 N ATOM 407 CA LEU A 30 -5.508 4.328 5.320 1.00 0.00 C ATOM 408 C LEU A 30 -5.208 4.608 3.851 1.00 0.00 C ATOM 409 O LEU A 30 -5.811 4.012 2.959 1.00 0.00 O ATOM 410 CB LEU A 30 -6.296 3.024 5.452 1.00 0.00 C ATOM 411 CG LEU A 30 -6.838 2.705 6.845 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.769 1.503 6.794 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.695 2.454 7.818 1.00 0.00 C ATOM 0 H LEU A 30 -7.260 5.397 5.758 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.562 4.229 5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.135 3.058 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.654 2.202 5.137 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.407 3.565 7.197 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.145 1.291 7.795 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.606 1.719 6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.224 0.636 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.100 2.228 8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.099 1.611 7.469 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.067 3.343 7.878 1.00 0.00 H new ATOM 425 N ARG A 31 -4.270 5.518 3.607 1.00 0.00 N ATOM 426 CA ARG A 31 -3.889 5.876 2.246 1.00 0.00 C ATOM 427 C ARG A 31 -3.006 4.797 1.627 1.00 0.00 C ATOM 428 O ARG A 31 -1.991 4.391 2.193 1.00 0.00 O ATOM 429 CB ARG A 31 -3.155 7.219 2.236 1.00 0.00 C ATOM 430 CG ARG A 31 -4.085 8.421 2.245 1.00 0.00 C ATOM 431 CD ARG A 31 -3.353 9.694 1.850 1.00 0.00 C ATOM 432 NE ARG A 31 -2.445 10.152 2.898 1.00 0.00 N ATOM 433 CZ ARG A 31 -2.829 10.897 3.929 1.00 0.00 C ATOM 434 NH1 ARG A 31 -4.098 11.265 4.049 1.00 0.00 N ATOM 435 NH2 ARG A 31 -1.944 11.274 4.843 1.00 0.00 N ATOM 0 H ARG A 31 -3.760 6.020 4.334 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.798 5.962 1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.499 7.271 3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.519 7.269 1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.913 8.247 1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.516 8.541 3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.789 9.518 0.934 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.079 10.477 1.632 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.462 9.885 2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.781 10.976 3.349 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.390 11.837 4.841 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.968 10.992 4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.240 11.846 5.634 1.00 0.00 H new ATOM 449 N PRO A 32 -3.400 4.320 0.437 1.00 0.00 N ATOM 450 CA PRO A 32 -2.659 3.281 -0.285 1.00 0.00 C ATOM 451 C PRO A 32 -1.325 3.788 -0.820 1.00 0.00 C ATOM 452 O PRO A 32 -1.279 4.726 -1.618 1.00 0.00 O ATOM 453 CB PRO A 32 -3.595 2.916 -1.440 1.00 0.00 C ATOM 454 CG PRO A 32 -4.428 4.132 -1.652 1.00 0.00 C ATOM 455 CD PRO A 32 -4.600 4.758 -0.295 1.00 0.00 C ATOM 0 HA PRO A 32 -2.406 2.438 0.358 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.034 2.659 -2.338 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.212 2.052 -1.192 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.942 4.822 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.393 3.873 -2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.658 5.845 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.514 4.418 0.192 1.00 0.00 H new ATOM 463 N LYS A 33 -0.239 3.163 -0.378 1.00 0.00 N ATOM 464 CA LYS A 33 1.098 3.549 -0.814 1.00 0.00 C ATOM 465 C LYS A 33 1.781 2.403 -1.553 1.00 0.00 C ATOM 466 O LYS A 33 1.612 1.235 -1.201 1.00 0.00 O ATOM 467 CB LYS A 33 1.946 3.973 0.387 1.00 0.00 C ATOM 468 CG LYS A 33 1.210 4.873 1.364 1.00 0.00 C ATOM 469 CD LYS A 33 1.030 6.274 0.804 1.00 0.00 C ATOM 470 CE LYS A 33 2.125 7.213 1.287 1.00 0.00 C ATOM 471 NZ LYS A 33 1.922 8.603 0.793 1.00 0.00 N ATOM 0 H LYS A 33 -0.259 2.386 0.283 1.00 0.00 H new ATOM 0 HA LYS A 33 1.001 4.392 -1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.287 3.081 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.836 4.491 0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.235 4.443 1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.763 4.923 2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.037 6.235 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.057 6.664 1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.147 7.215 2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.094 6.845 0.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.817 8.970 0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.200 8.603 0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.606 9.208 1.578 1.00 0.00 H new ATOM 485 N LEU A 34 2.555 2.744 -2.578 1.00 0.00 N ATOM 486 CA LEU A 34 3.266 1.743 -3.366 1.00 0.00 C ATOM 487 C LEU A 34 4.771 1.838 -3.137 1.00 0.00 C ATOM 488 O LEU A 34 5.379 2.886 -3.359 1.00 0.00 O ATOM 489 CB LEU A 34 2.953 1.919 -4.853 1.00 0.00 C ATOM 490 CG LEU A 34 3.110 0.673 -5.724 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.468 -0.532 -5.054 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.506 0.905 -7.101 1.00 0.00 C ATOM 0 H LEU A 34 2.706 3.706 -2.883 1.00 0.00 H new ATOM 0 HA LEU A 34 2.930 0.757 -3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.928 2.277 -4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.602 2.700 -5.250 1.00 0.00 H new ATOM 0 HG LEU A 34 4.174 0.470 -5.846 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.590 -1.409 -5.689 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.947 -0.711 -4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.406 -0.340 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.627 0.007 -7.707 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.445 1.134 -6.999 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.013 1.740 -7.584 1.00 0.00 H new ATOM 504 N LEU A 35 5.367 0.737 -2.694 1.00 0.00 N ATOM 505 CA LEU A 35 6.803 0.694 -2.436 1.00 0.00 C ATOM 506 C LEU A 35 7.586 0.578 -3.740 1.00 0.00 C ATOM 507 O LEU A 35 7.034 0.210 -4.778 1.00 0.00 O ATOM 508 CB LEU A 35 7.142 -0.481 -1.518 1.00 0.00 C ATOM 509 CG LEU A 35 6.528 -0.437 -0.118 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.821 -1.726 0.634 1.00 0.00 C ATOM 511 CD2 LEU A 35 7.050 0.765 0.656 1.00 0.00 C ATOM 0 H LEU A 35 4.879 -0.138 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 35 7.087 1.624 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.821 -1.402 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.226 -0.536 -1.416 1.00 0.00 H new ATOM 0 HG LEU A 35 5.447 -0.337 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.376 -1.676 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.398 -2.570 0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.899 -1.857 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.602 0.780 1.650 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.134 0.696 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.788 1.681 0.126 1.00 0.00 H new ATOM 523 N HIS A 36 8.876 0.892 -3.679 1.00 0.00 N ATOM 524 CA HIS A 36 9.737 0.820 -4.855 1.00 0.00 C ATOM 525 C HIS A 36 9.823 -0.611 -5.378 1.00 0.00 C ATOM 526 O HIS A 36 10.402 -0.863 -6.435 1.00 0.00 O ATOM 527 CB HIS A 36 11.136 1.338 -4.521 1.00 0.00 C ATOM 528 CG HIS A 36 11.178 2.808 -4.237 1.00 0.00 C ATOM 529 ND1 HIS A 36 12.336 3.554 -4.302 1.00 0.00 N ATOM 530 CD2 HIS A 36 10.196 3.670 -3.886 1.00 0.00 C ATOM 531 CE1 HIS A 36 12.065 4.811 -4.003 1.00 0.00 C ATOM 532 NE2 HIS A 36 10.773 4.909 -3.747 1.00 0.00 N ATOM 0 H HIS A 36 9.348 1.199 -2.829 1.00 0.00 H new ATOM 0 HA HIS A 36 9.302 1.447 -5.633 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.517 0.798 -3.654 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.804 1.118 -5.353 1.00 0.00 H new ATOM 0 HD1 HIS A 36 13.258 3.191 -4.543 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.153 3.429 -3.742 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.778 5.621 -3.973 1.00 0.00 H new ATOM 540 N CYS A 37 9.243 -1.545 -4.631 1.00 0.00 N ATOM 541 CA CYS A 37 9.255 -2.950 -5.018 1.00 0.00 C ATOM 542 C CYS A 37 8.047 -3.285 -5.889 1.00 0.00 C ATOM 543 O CYS A 37 8.179 -3.917 -6.936 1.00 0.00 O ATOM 544 CB CYS A 37 9.265 -3.843 -3.776 1.00 0.00 C ATOM 545 SG CYS A 37 7.801 -3.649 -2.709 1.00 0.00 S ATOM 0 H CYS A 37 8.759 -1.353 -3.754 1.00 0.00 H new ATOM 0 HA CYS A 37 10.160 -3.134 -5.597 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.337 -4.884 -4.091 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.159 -3.624 -3.192 1.00 0.00 H new ATOM 0 HG CYS A 37 7.979 -4.310 -1.604 1.00 0.00 H new ATOM 550 N GLY A 38 6.869 -2.855 -5.447 1.00 0.00 N ATOM 551 CA GLY A 38 5.655 -3.118 -6.197 1.00 0.00 C ATOM 552 C GLY A 38 4.466 -3.397 -5.298 1.00 0.00 C ATOM 553 O GLY A 38 3.324 -3.118 -5.663 1.00 0.00 O ATOM 0 H GLY A 38 6.734 -2.329 -4.583 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.432 -2.262 -6.833 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.816 -3.971 -6.856 1.00 0.00 H new ATOM 557 N HIS A 39 4.735 -3.949 -4.119 1.00 0.00 N ATOM 558 CA HIS A 39 3.678 -4.267 -3.165 1.00 0.00 C ATOM 559 C HIS A 39 2.986 -2.997 -2.678 1.00 0.00 C ATOM 560 O HIS A 39 3.613 -1.945 -2.553 1.00 0.00 O ATOM 561 CB HIS A 39 4.250 -5.038 -1.976 1.00 0.00 C ATOM 562 CG HIS A 39 4.645 -6.445 -2.308 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.837 -7.007 -1.903 1.00 0.00 N ATOM 564 CD2 HIS A 39 3.996 -7.404 -3.008 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.906 -8.251 -2.343 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.801 -8.517 -3.016 1.00 0.00 N ATOM 0 H HIS A 39 5.675 -4.185 -3.801 1.00 0.00 H new ATOM 0 HA HIS A 39 2.941 -4.890 -3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.121 -4.506 -1.593 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.510 -5.056 -1.176 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.026 -7.312 -3.474 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.726 -8.934 -2.180 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.581 -9.405 -3.468 1.00 0.00 H new ATOM 574 N THR A 40 1.689 -3.103 -2.405 1.00 0.00 N ATOM 575 CA THR A 40 0.912 -1.964 -1.934 1.00 0.00 C ATOM 576 C THR A 40 0.535 -2.125 -0.466 1.00 0.00 C ATOM 577 O THR A 40 0.048 -3.177 -0.053 1.00 0.00 O ATOM 578 CB THR A 40 -0.372 -1.777 -2.765 1.00 0.00 C ATOM 579 OG1 THR A 40 -0.037 -1.525 -4.134 1.00 0.00 O ATOM 580 CG2 THR A 40 -1.205 -0.627 -2.221 1.00 0.00 C ATOM 0 H THR A 40 1.155 -3.967 -2.502 1.00 0.00 H new ATOM 0 HA THR A 40 1.542 -1.082 -2.050 1.00 0.00 H new ATOM 0 HB THR A 40 -0.959 -2.693 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.811 -1.722 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 40 -2.106 -0.514 -2.823 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.483 -0.836 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.624 0.294 -2.261 1.00 0.00 H new ATOM 588 N ILE A 41 0.763 -1.076 0.317 1.00 0.00 N ATOM 589 CA ILE A 41 0.445 -1.101 1.739 1.00 0.00 C ATOM 590 C ILE A 41 -0.134 0.233 2.197 1.00 0.00 C ATOM 591 O ILE A 41 0.191 1.285 1.647 1.00 0.00 O ATOM 592 CB ILE A 41 1.688 -1.427 2.588 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.326 -2.735 2.116 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.315 -1.515 4.061 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.570 -3.114 2.890 1.00 0.00 C ATOM 0 H ILE A 41 1.167 -0.198 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.299 -1.885 1.882 1.00 0.00 H new ATOM 0 HB ILE A 41 2.415 -0.624 2.464 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.595 -3.539 2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.578 -2.646 1.059 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.204 -1.746 4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.901 -0.562 4.389 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.573 -2.301 4.202 1.00 0.00 H new ATOM 0 HD11 ILE A 41 3.969 -4.051 2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.319 -2.329 2.783 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.320 -3.235 3.944 1.00 0.00 H new ATOM 607 N CYS A 42 -0.994 0.182 3.209 1.00 0.00 N ATOM 608 CA CYS A 42 -1.618 1.386 3.744 1.00 0.00 C ATOM 609 C CYS A 42 -0.610 2.219 4.531 1.00 0.00 C ATOM 610 O CYS A 42 0.244 1.677 5.233 1.00 0.00 O ATOM 611 CB CYS A 42 -2.802 1.017 4.641 1.00 0.00 C ATOM 612 SG CYS A 42 -2.326 0.223 6.209 1.00 0.00 S ATOM 0 H CYS A 42 -1.275 -0.681 3.675 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.978 1.981 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.372 1.919 4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.464 0.347 4.093 1.00 0.00 H new ATOM 0 HG CYS A 42 -3.065 -0.829 6.405 1.00 0.00 H new ATOM 617 N ARG A 43 -0.716 3.538 4.408 1.00 0.00 N ATOM 618 CA ARG A 43 0.187 4.445 5.107 1.00 0.00 C ATOM 619 C ARG A 43 0.338 4.041 6.571 1.00 0.00 C ATOM 620 O ARG A 43 1.400 4.219 7.166 1.00 0.00 O ATOM 621 CB ARG A 43 -0.328 5.882 5.013 1.00 0.00 C ATOM 622 CG ARG A 43 -1.397 6.214 6.041 1.00 0.00 C ATOM 623 CD ARG A 43 -0.788 6.769 7.320 1.00 0.00 C ATOM 624 NE ARG A 43 -0.491 8.194 7.211 1.00 0.00 N ATOM 625 CZ ARG A 43 -0.077 8.938 8.231 1.00 0.00 C ATOM 626 NH1 ARG A 43 0.087 8.395 9.429 1.00 0.00 N ATOM 627 NH2 ARG A 43 0.173 10.229 8.053 1.00 0.00 N ATOM 0 H ARG A 43 -1.418 4.002 3.831 1.00 0.00 H new ATOM 0 HA ARG A 43 1.165 4.385 4.629 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.510 6.568 5.138 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.731 6.050 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.092 6.942 5.622 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.973 5.318 6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.475 6.604 8.150 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.127 6.225 7.552 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.608 8.643 6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.105 7.403 9.570 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.405 8.969 10.210 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.047 10.651 7.133 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.491 10.800 8.836 1.00 0.00 H new ATOM 641 N GLN A 44 -0.732 3.499 7.143 1.00 0.00 N ATOM 642 CA GLN A 44 -0.718 3.072 8.537 1.00 0.00 C ATOM 643 C GLN A 44 0.404 2.070 8.788 1.00 0.00 C ATOM 644 O GLN A 44 1.263 2.286 9.644 1.00 0.00 O ATOM 645 CB GLN A 44 -2.065 2.453 8.916 1.00 0.00 C ATOM 646 CG GLN A 44 -2.021 1.642 10.201 1.00 0.00 C ATOM 647 CD GLN A 44 -2.995 0.481 10.192 1.00 0.00 C ATOM 648 OE1 GLN A 44 -4.240 0.754 9.819 1.00 0.00 O flip ATOM 649 NE2 GLN A 44 -2.633 -0.651 10.517 1.00 0.00 N flip ATOM 0 H GLN A 44 -1.619 3.345 6.663 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.542 3.950 9.158 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.804 3.248 9.023 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.402 1.811 8.102 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.010 1.262 10.352 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.246 2.294 11.045 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.666 -0.817 10.797 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.300 -1.423 10.506 1.00 0.00 H new ATOM 658 N CYS A 45 0.391 0.974 8.037 1.00 0.00 N ATOM 659 CA CYS A 45 1.407 -0.062 8.178 1.00 0.00 C ATOM 660 C CYS A 45 2.788 0.478 7.819 1.00 0.00 C ATOM 661 O CYS A 45 3.771 0.211 8.513 1.00 0.00 O ATOM 662 CB CYS A 45 1.069 -1.261 7.290 1.00 0.00 C ATOM 663 SG CYS A 45 -0.283 -2.301 7.928 1.00 0.00 S ATOM 0 H CYS A 45 -0.312 0.780 7.324 1.00 0.00 H new ATOM 0 HA CYS A 45 1.421 -0.383 9.220 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.798 -0.900 6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.961 -1.876 7.173 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.426 -1.798 7.565 1.00 0.00 H new ATOM 668 N LEU A 46 2.856 1.238 6.732 1.00 0.00 N ATOM 669 CA LEU A 46 4.116 1.817 6.280 1.00 0.00 C ATOM 670 C LEU A 46 4.718 2.718 7.353 1.00 0.00 C ATOM 671 O LEU A 46 5.914 2.653 7.633 1.00 0.00 O ATOM 672 CB LEU A 46 3.902 2.613 4.991 1.00 0.00 C ATOM 673 CG LEU A 46 5.153 3.235 4.371 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.790 2.275 3.378 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.813 4.556 3.695 1.00 0.00 C ATOM 0 H LEU A 46 2.053 1.468 6.147 1.00 0.00 H new ATOM 0 HA LEU A 46 4.812 1.001 6.085 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.444 1.955 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.187 3.410 5.194 1.00 0.00 H new ATOM 0 HG LEU A 46 5.871 3.431 5.167 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.679 2.735 2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 46 6.070 1.354 3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.078 2.047 2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.715 4.985 3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.077 4.384 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.403 5.247 4.432 1.00 0.00 H new ATOM 687 N GLU A 47 3.879 3.558 7.953 1.00 0.00 N ATOM 688 CA GLU A 47 4.328 4.471 8.997 1.00 0.00 C ATOM 689 C GLU A 47 5.034 3.712 10.117 1.00 0.00 C ATOM 690 O GLU A 47 6.105 4.110 10.574 1.00 0.00 O ATOM 691 CB GLU A 47 3.143 5.255 9.565 1.00 0.00 C ATOM 692 CG GLU A 47 2.747 6.455 8.722 1.00 0.00 C ATOM 693 CD GLU A 47 3.739 7.597 8.831 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.944 7.359 8.607 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.309 8.728 9.141 1.00 0.00 O ATOM 0 H GLU A 47 2.885 3.624 7.733 1.00 0.00 H new ATOM 0 HA GLU A 47 5.037 5.170 8.552 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.286 4.587 9.656 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.391 5.594 10.571 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.663 6.150 7.679 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.762 6.803 9.032 1.00 0.00 H new ATOM 702 N LYS A 48 4.425 2.615 10.555 1.00 0.00 N ATOM 703 CA LYS A 48 4.993 1.798 11.621 1.00 0.00 C ATOM 704 C LYS A 48 6.415 1.366 11.276 1.00 0.00 C ATOM 705 O LYS A 48 7.269 1.246 12.156 1.00 0.00 O ATOM 706 CB LYS A 48 4.120 0.565 11.867 1.00 0.00 C ATOM 707 CG LYS A 48 3.036 0.786 12.908 1.00 0.00 C ATOM 708 CD LYS A 48 1.739 1.256 12.271 1.00 0.00 C ATOM 709 CE LYS A 48 0.530 0.829 13.090 1.00 0.00 C ATOM 710 NZ LYS A 48 0.166 -0.593 12.842 1.00 0.00 N ATOM 0 H LYS A 48 3.538 2.271 10.188 1.00 0.00 H new ATOM 0 HA LYS A 48 5.025 2.400 12.529 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.655 0.266 10.928 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.755 -0.262 12.185 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.860 -0.141 13.453 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.374 1.524 13.635 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.751 2.342 12.177 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.659 0.849 11.263 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.741 0.970 14.150 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.318 1.469 12.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.729 -0.812 13.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.055 -0.750 11.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.917 -1.212 13.208 1.00 0.00 H new ATOM 724 N LEU A 49 6.664 1.136 9.992 1.00 0.00 N ATOM 725 CA LEU A 49 7.984 0.719 9.531 1.00 0.00 C ATOM 726 C LEU A 49 8.916 1.918 9.392 1.00 0.00 C ATOM 727 O LEU A 49 10.014 1.933 9.951 1.00 0.00 O ATOM 728 CB LEU A 49 7.871 -0.011 8.191 1.00 0.00 C ATOM 729 CG LEU A 49 7.190 -1.380 8.228 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.972 -1.905 6.818 1.00 0.00 C ATOM 731 CD2 LEU A 49 8.016 -2.364 9.044 1.00 0.00 C ATOM 0 H LEU A 49 5.969 1.231 9.251 1.00 0.00 H new ATOM 0 HA LEU A 49 8.403 0.040 10.274 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.323 0.627 7.498 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.874 -0.137 7.783 1.00 0.00 H new ATOM 0 HG LEU A 49 6.217 -1.269 8.707 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.487 -2.880 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.340 -1.210 6.265 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.933 -2.002 6.313 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.517 -3.333 9.060 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.003 -2.472 8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.121 -1.993 10.064 1.00 0.00 H new ATOM 743 N LEU A 50 8.471 2.924 8.647 1.00 0.00 N ATOM 744 CA LEU A 50 9.264 4.130 8.437 1.00 0.00 C ATOM 745 C LEU A 50 9.696 4.736 9.768 1.00 0.00 C ATOM 746 O LEU A 50 10.855 5.114 9.942 1.00 0.00 O ATOM 747 CB LEU A 50 8.465 5.156 7.631 1.00 0.00 C ATOM 748 CG LEU A 50 9.281 6.087 6.734 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.420 6.626 5.602 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.872 7.229 7.547 1.00 0.00 C ATOM 0 H LEU A 50 7.565 2.928 8.178 1.00 0.00 H new ATOM 0 HA LEU A 50 10.158 3.855 7.877 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.748 4.621 7.009 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.890 5.767 8.327 1.00 0.00 H new ATOM 0 HG LEU A 50 10.101 5.515 6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 50 9.017 7.287 4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.045 5.796 5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.579 7.182 6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.449 7.881 6.892 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.068 7.800 8.010 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.523 6.825 8.322 1.00 0.00 H new ATOM 762 N ALA A 51 8.758 4.824 10.705 1.00 0.00 N ATOM 763 CA ALA A 51 9.042 5.380 12.021 1.00 0.00 C ATOM 764 C ALA A 51 10.474 5.074 12.449 1.00 0.00 C ATOM 765 O ALA A 51 11.308 5.973 12.550 1.00 0.00 O ATOM 766 CB ALA A 51 8.056 4.841 13.047 1.00 0.00 C ATOM 0 H ALA A 51 7.794 4.517 10.576 1.00 0.00 H new ATOM 0 HA ALA A 51 8.931 6.463 11.962 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.281 5.265 14.026 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.042 5.116 12.757 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.138 3.755 13.095 1.00 0.00 H new ATOM 827 N GLY A 56 15.185 4.301 4.606 1.00 0.00 N ATOM 828 CA GLY A 56 14.240 3.585 3.769 1.00 0.00 C ATOM 829 C GLY A 56 13.418 2.580 4.551 1.00 0.00 C ATOM 830 O GLY A 56 13.851 2.088 5.593 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.572 4.299 3.287 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.781 3.069 2.976 1.00 0.00 H new ATOM 834 N VAL A 57 12.225 2.275 4.048 1.00 0.00 N ATOM 835 CA VAL A 57 11.339 1.322 4.707 1.00 0.00 C ATOM 836 C VAL A 57 11.545 -0.087 4.164 1.00 0.00 C ATOM 837 O VAL A 57 11.638 -0.289 2.953 1.00 0.00 O ATOM 838 CB VAL A 57 9.861 1.717 4.532 1.00 0.00 C ATOM 839 CG1 VAL A 57 8.954 0.719 5.235 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.621 3.127 5.052 1.00 0.00 C ATOM 0 H VAL A 57 11.850 2.674 3.187 1.00 0.00 H new ATOM 0 HA VAL A 57 11.589 1.339 5.768 1.00 0.00 H new ATOM 0 HB VAL A 57 9.623 1.701 3.469 1.00 0.00 H new ATOM 0 HG11 VAL A 57 7.914 1.015 5.100 1.00 0.00 H new ATOM 0 HG12 VAL A 57 9.107 -0.273 4.811 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.190 0.699 6.299 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.571 3.390 4.920 1.00 0.00 H new ATOM 0 HG22 VAL A 57 9.877 3.173 6.111 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.243 3.830 4.498 1.00 0.00 H new ATOM 850 N ARG A 58 11.616 -1.059 5.067 1.00 0.00 N ATOM 851 CA ARG A 58 11.812 -2.450 4.678 1.00 0.00 C ATOM 852 C ARG A 58 10.472 -3.160 4.501 1.00 0.00 C ATOM 853 O ARG A 58 9.721 -3.339 5.461 1.00 0.00 O ATOM 854 CB ARG A 58 12.653 -3.181 5.726 1.00 0.00 C ATOM 855 CG ARG A 58 12.692 -4.688 5.533 1.00 0.00 C ATOM 856 CD ARG A 58 13.139 -5.401 6.800 1.00 0.00 C ATOM 857 NE ARG A 58 12.041 -5.577 7.746 1.00 0.00 N ATOM 858 CZ ARG A 58 12.154 -6.249 8.887 1.00 0.00 C ATOM 859 NH1 ARG A 58 13.311 -6.805 9.221 1.00 0.00 N ATOM 860 NH2 ARG A 58 11.109 -6.365 9.696 1.00 0.00 N ATOM 0 H ARG A 58 11.541 -0.909 6.073 1.00 0.00 H new ATOM 0 HA ARG A 58 12.339 -2.463 3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.671 -2.793 5.697 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.256 -2.960 6.717 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.704 -5.044 5.243 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.371 -4.934 4.717 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.553 -6.375 6.541 1.00 0.00 H new ATOM 0 HD3 ARG A 58 13.938 -4.831 7.274 1.00 0.00 H new ATOM 0 HE ARG A 58 11.138 -5.161 7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.117 -6.717 8.602 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.395 -7.320 10.097 1.00 0.00 H new ATOM 0 HH21 ARG A 58 10.218 -5.938 9.442 1.00 0.00 H new ATOM 0 HH22 ARG A 58 11.197 -6.881 10.572 1.00 0.00 H new ATOM 874 N CYS A 59 10.179 -3.561 3.269 1.00 0.00 N ATOM 875 CA CYS A 59 8.930 -4.249 2.965 1.00 0.00 C ATOM 876 C CYS A 59 8.871 -5.603 3.666 1.00 0.00 C ATOM 877 O CYS A 59 9.768 -6.437 3.536 1.00 0.00 O ATOM 878 CB CYS A 59 8.782 -4.437 1.454 1.00 0.00 C ATOM 879 SG CYS A 59 7.150 -5.062 0.939 1.00 0.00 S ATOM 0 H CYS A 59 10.790 -3.421 2.464 1.00 0.00 H new ATOM 0 HA CYS A 59 8.107 -3.635 3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.966 -3.483 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.550 -5.129 1.108 1.00 0.00 H new ATOM 0 HG CYS A 59 6.217 -4.345 1.491 1.00 0.00 H new ATOM 884 N PRO A 60 7.790 -5.829 4.426 1.00 0.00 N ATOM 885 CA PRO A 60 7.587 -7.081 5.162 1.00 0.00 C ATOM 886 C PRO A 60 7.302 -8.258 4.235 1.00 0.00 C ATOM 887 O PRO A 60 7.050 -9.374 4.692 1.00 0.00 O ATOM 888 CB PRO A 60 6.368 -6.784 6.039 1.00 0.00 C ATOM 889 CG PRO A 60 5.633 -5.710 5.313 1.00 0.00 C ATOM 890 CD PRO A 60 6.682 -4.880 4.626 1.00 0.00 C ATOM 0 HA PRO A 60 8.474 -7.371 5.726 1.00 0.00 H new ATOM 0 HB2 PRO A 60 5.748 -7.671 6.168 1.00 0.00 H new ATOM 0 HB3 PRO A 60 6.667 -6.456 7.035 1.00 0.00 H new ATOM 0 HG2 PRO A 60 4.936 -6.134 4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.046 -5.104 6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.321 -4.479 3.679 1.00 0.00 H new ATOM 0 HD3 PRO A 60 6.986 -4.030 5.237 1.00 0.00 H new ATOM 898 N PHE A 61 7.345 -8.003 2.932 1.00 0.00 N ATOM 899 CA PHE A 61 7.091 -9.042 1.941 1.00 0.00 C ATOM 900 C PHE A 61 8.367 -9.395 1.183 1.00 0.00 C ATOM 901 O PHE A 61 8.866 -10.518 1.272 1.00 0.00 O ATOM 902 CB PHE A 61 6.011 -8.586 0.958 1.00 0.00 C ATOM 903 CG PHE A 61 4.738 -8.149 1.626 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.069 -8.997 2.493 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.212 -6.889 1.387 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.897 -8.597 3.108 1.00 0.00 C ATOM 907 CE2 PHE A 61 3.041 -6.484 1.999 1.00 0.00 C ATOM 908 CZ PHE A 61 2.384 -7.339 2.862 1.00 0.00 C ATOM 0 H PHE A 61 7.553 -7.086 2.537 1.00 0.00 H new ATOM 0 HA PHE A 61 6.743 -9.932 2.466 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.400 -7.762 0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.789 -9.402 0.270 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.467 -9.981 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.723 -6.216 0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.383 -9.268 3.780 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.640 -5.500 1.803 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.470 -7.024 3.344 1.00 0.00 H new ATOM 918 N CYS A 62 8.892 -8.429 0.437 1.00 0.00 N ATOM 919 CA CYS A 62 10.109 -8.635 -0.338 1.00 0.00 C ATOM 920 C CYS A 62 11.328 -8.105 0.412 1.00 0.00 C ATOM 921 O CYS A 62 12.457 -8.522 0.157 1.00 0.00 O ATOM 922 CB CYS A 62 9.995 -7.947 -1.699 1.00 0.00 C ATOM 923 SG CYS A 62 9.736 -6.147 -1.603 1.00 0.00 S ATOM 0 H CYS A 62 8.493 -7.494 0.353 1.00 0.00 H new ATOM 0 HA CYS A 62 10.236 -9.707 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.903 -8.143 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.168 -8.393 -2.252 1.00 0.00 H new ATOM 0 HG CYS A 62 8.723 -5.814 -2.346 1.00 0.00 H new ATOM 928 N SER A 63 11.090 -7.182 1.339 1.00 0.00 N ATOM 929 CA SER A 63 12.167 -6.591 2.124 1.00 0.00 C ATOM 930 C SER A 63 13.062 -5.718 1.248 1.00 0.00 C ATOM 931 O SER A 63 14.288 -5.802 1.315 1.00 0.00 O ATOM 932 CB SER A 63 13.000 -7.686 2.791 1.00 0.00 C ATOM 933 OG SER A 63 12.177 -8.582 3.517 1.00 0.00 O ATOM 0 H SER A 63 10.161 -6.828 1.564 1.00 0.00 H new ATOM 0 HA SER A 63 11.719 -5.964 2.895 1.00 0.00 H new ATOM 0 HB2 SER A 63 13.559 -8.234 2.033 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.731 -7.234 3.462 1.00 0.00 H new ATOM 0 HG SER A 63 11.306 -8.164 3.684 1.00 0.00 H new ATOM 939 N LYS A 64 12.438 -4.880 0.426 1.00 0.00 N ATOM 940 CA LYS A 64 13.175 -3.990 -0.463 1.00 0.00 C ATOM 941 C LYS A 64 13.172 -2.562 0.073 1.00 0.00 C ATOM 942 O LYS A 64 12.270 -1.779 -0.227 1.00 0.00 O ATOM 943 CB LYS A 64 12.568 -4.021 -1.867 1.00 0.00 C ATOM 944 CG LYS A 64 13.007 -5.217 -2.694 1.00 0.00 C ATOM 945 CD LYS A 64 12.447 -5.156 -4.105 1.00 0.00 C ATOM 946 CE LYS A 64 13.171 -4.118 -4.947 1.00 0.00 C ATOM 947 NZ LYS A 64 14.455 -4.642 -5.490 1.00 0.00 N ATOM 0 H LYS A 64 11.424 -4.799 0.357 1.00 0.00 H new ATOM 0 HA LYS A 64 14.207 -4.339 -0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.481 -4.027 -1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.842 -3.106 -2.392 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.096 -5.252 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.677 -6.136 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.537 -6.135 -4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 64 11.384 -4.917 -4.066 1.00 0.00 H new ATOM 0 HE2 LYS A 64 12.529 -3.806 -5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 64 13.367 -3.232 -4.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.918 -3.904 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 15.078 -4.916 -4.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.266 -5.472 -6.088 1.00 0.00 H new ATOM 961 N ILE A 65 14.187 -2.229 0.863 1.00 0.00 N ATOM 962 CA ILE A 65 14.301 -0.894 1.437 1.00 0.00 C ATOM 963 C ILE A 65 13.798 0.167 0.465 1.00 0.00 C ATOM 964 O ILE A 65 14.246 0.241 -0.679 1.00 0.00 O ATOM 965 CB ILE A 65 15.757 -0.571 1.824 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.288 -1.612 2.812 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.848 0.827 2.419 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.558 -1.617 4.136 1.00 0.00 C ATOM 0 H ILE A 65 14.942 -2.865 1.120 1.00 0.00 H new ATOM 0 HA ILE A 65 13.683 -0.882 2.335 1.00 0.00 H new ATOM 0 HB ILE A 65 16.373 -0.604 0.925 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.212 -2.601 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.347 -1.424 2.991 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.882 1.041 2.688 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.505 1.557 1.686 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.222 0.885 3.310 1.00 0.00 H new ATOM 0 HD11 ILE A 65 15.988 -2.379 4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.656 -0.640 4.609 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.503 -1.835 3.969 1.00 0.00 H new ATOM 980 N THR A 66 12.863 0.991 0.929 1.00 0.00 N ATOM 981 CA THR A 66 12.298 2.050 0.102 1.00 0.00 C ATOM 982 C THR A 66 12.868 3.410 0.485 1.00 0.00 C ATOM 983 O THR A 66 12.267 4.148 1.266 1.00 0.00 O ATOM 984 CB THR A 66 10.763 2.097 0.221 1.00 0.00 C ATOM 985 OG1 THR A 66 10.228 0.769 0.192 1.00 0.00 O ATOM 986 CG2 THR A 66 10.158 2.918 -0.907 1.00 0.00 C ATOM 0 H THR A 66 12.481 0.945 1.874 1.00 0.00 H new ATOM 0 HA THR A 66 12.568 1.824 -0.929 1.00 0.00 H new ATOM 0 HB THR A 66 10.509 2.569 1.170 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.034 0.514 -0.734 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.073 2.937 -0.802 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.545 3.936 -0.864 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.422 2.470 -1.865 1.00 0.00 H new ATOM 994 N ARG A 67 14.031 3.737 -0.070 1.00 0.00 N ATOM 995 CA ARG A 67 14.682 5.010 0.215 1.00 0.00 C ATOM 996 C ARG A 67 13.718 6.173 0.003 1.00 0.00 C ATOM 997 O ARG A 67 13.674 6.767 -1.074 1.00 0.00 O ATOM 998 CB ARG A 67 15.914 5.186 -0.675 1.00 0.00 C ATOM 999 CG ARG A 67 17.015 4.174 -0.400 1.00 0.00 C ATOM 1000 CD ARG A 67 16.985 3.033 -1.404 1.00 0.00 C ATOM 1001 NE ARG A 67 17.823 3.306 -2.568 1.00 0.00 N ATOM 1002 CZ ARG A 67 17.686 2.686 -3.735 1.00 0.00 C ATOM 1003 NH1 ARG A 67 16.747 1.762 -3.892 1.00 0.00 N ATOM 1004 NH2 ARG A 67 18.487 2.989 -4.748 1.00 0.00 N ATOM 0 H ARG A 67 14.541 3.138 -0.719 1.00 0.00 H new ATOM 0 HA ARG A 67 14.994 5.005 1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.612 5.106 -1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.313 6.191 -0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 67 17.985 4.670 -0.440 1.00 0.00 H new ATOM 0 HG3 ARG A 67 16.902 3.776 0.608 1.00 0.00 H new ATOM 0 HD2 ARG A 67 17.323 2.116 -0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 67 15.958 2.863 -1.728 1.00 0.00 H new ATOM 0 HE ARG A 67 18.554 4.012 -2.480 1.00 0.00 H new ATOM 0 HH11 ARG A 67 16.129 1.526 -3.116 1.00 0.00 H new ATOM 0 HH12 ARG A 67 16.644 1.287 -4.789 1.00 0.00 H new ATOM 0 HH21 ARG A 67 19.210 3.699 -4.632 1.00 0.00 H new ATOM 0 HH22 ARG A 67 18.380 2.512 -5.643 1.00 0.00 H new ATOM 1018 N ILE A 68 12.949 6.492 1.038 1.00 0.00 N ATOM 1019 CA ILE A 68 11.986 7.585 0.966 1.00 0.00 C ATOM 1020 C ILE A 68 11.869 8.304 2.306 1.00 0.00 C ATOM 1021 O ILE A 68 11.313 7.769 3.265 1.00 0.00 O ATOM 1022 CB ILE A 68 10.593 7.081 0.544 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.158 5.913 1.432 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.602 6.665 -0.920 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.714 5.996 1.873 1.00 0.00 C ATOM 0 H ILE A 68 12.973 6.010 1.936 1.00 0.00 H new ATOM 0 HA ILE A 68 12.355 8.282 0.213 1.00 0.00 H new ATOM 0 HB ILE A 68 9.876 7.893 0.667 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.311 4.979 0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.798 5.880 2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.611 6.311 -1.204 1.00 0.00 H new ATOM 0 HG22 ILE A 68 10.873 7.520 -1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.328 5.866 -1.067 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.475 5.136 2.499 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.559 6.913 2.442 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.066 5.999 0.997 1.00 0.00 H new ATOM 1037 N THR A 69 12.397 9.523 2.365 1.00 0.00 N ATOM 1038 CA THR A 69 12.351 10.317 3.586 1.00 0.00 C ATOM 1039 C THR A 69 10.916 10.664 3.963 1.00 0.00 C ATOM 1040 O THR A 69 10.571 10.725 5.143 1.00 0.00 O ATOM 1041 CB THR A 69 13.161 11.620 3.439 1.00 0.00 C ATOM 1042 OG1 THR A 69 13.059 12.397 4.638 1.00 0.00 O ATOM 1043 CG2 THR A 69 12.664 12.435 2.256 1.00 0.00 C ATOM 0 H THR A 69 12.861 9.981 1.581 1.00 0.00 H new ATOM 0 HA THR A 69 12.794 9.709 4.375 1.00 0.00 H new ATOM 0 HB THR A 69 14.204 11.357 3.265 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.577 13.223 4.538 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.251 13.350 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 69 12.770 11.851 1.342 1.00 0.00 H new ATOM 0 HG23 THR A 69 11.615 12.689 2.405 1.00 0.00 H new ATOM 1051 N SER A 70 10.081 10.890 2.953 1.00 0.00 N ATOM 1052 CA SER A 70 8.683 11.234 3.180 1.00 0.00 C ATOM 1053 C SER A 70 7.764 10.108 2.715 1.00 0.00 C ATOM 1054 O SER A 70 8.165 9.247 1.931 1.00 0.00 O ATOM 1055 CB SER A 70 8.329 12.530 2.448 1.00 0.00 C ATOM 1056 OG SER A 70 8.878 13.656 3.111 1.00 0.00 O ATOM 0 H SER A 70 10.349 10.841 1.970 1.00 0.00 H new ATOM 0 HA SER A 70 8.540 11.379 4.251 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.704 12.488 1.425 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.246 12.633 2.387 1.00 0.00 H new ATOM 0 HG SER A 70 8.639 14.472 2.623 1.00 0.00 H new ATOM 1062 N LEU A 71 6.529 10.120 3.205 1.00 0.00 N ATOM 1063 CA LEU A 71 5.552 9.101 2.841 1.00 0.00 C ATOM 1064 C LEU A 71 5.111 9.262 1.390 1.00 0.00 C ATOM 1065 O LEU A 71 4.697 8.298 0.744 1.00 0.00 O ATOM 1066 CB LEU A 71 4.336 9.178 3.767 1.00 0.00 C ATOM 1067 CG LEU A 71 4.600 8.895 5.246 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.408 9.318 6.091 1.00 0.00 C ATOM 1069 CD2 LEU A 71 4.913 7.422 5.460 1.00 0.00 C ATOM 0 H LEU A 71 6.181 10.824 3.855 1.00 0.00 H new ATOM 0 HA LEU A 71 6.024 8.125 2.951 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.901 10.174 3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.587 8.471 3.410 1.00 0.00 H new ATOM 0 HG LEU A 71 5.466 9.478 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.614 9.109 7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 71 3.231 10.386 5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.524 8.763 5.777 1.00 0.00 H new ATOM 0 HD21 LEU A 71 5.098 7.239 6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 71 4.067 6.819 5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.798 7.151 4.885 1.00 0.00 H new ATOM 1081 N THR A 72 5.204 10.487 0.881 1.00 0.00 N ATOM 1082 CA THR A 72 4.817 10.774 -0.494 1.00 0.00 C ATOM 1083 C THR A 72 5.954 10.467 -1.462 1.00 0.00 C ATOM 1084 O THR A 72 5.722 10.199 -2.641 1.00 0.00 O ATOM 1085 CB THR A 72 4.398 12.247 -0.664 1.00 0.00 C ATOM 1086 OG1 THR A 72 3.971 12.484 -2.010 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.550 13.180 -0.320 1.00 0.00 C ATOM 0 H THR A 72 5.544 11.296 1.401 1.00 0.00 H new ATOM 0 HA THR A 72 3.966 10.132 -0.722 1.00 0.00 H new ATOM 0 HB THR A 72 3.572 12.447 0.018 1.00 0.00 H new ATOM 0 HG1 THR A 72 3.705 13.422 -2.108 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.231 14.214 -0.447 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.853 13.018 0.715 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.393 12.976 -0.981 1.00 0.00 H new ATOM 1095 N GLN A 73 7.182 10.507 -0.956 1.00 0.00 N ATOM 1096 CA GLN A 73 8.355 10.232 -1.778 1.00 0.00 C ATOM 1097 C GLN A 73 8.179 8.936 -2.562 1.00 0.00 C ATOM 1098 O GLN A 73 8.359 8.905 -3.780 1.00 0.00 O ATOM 1099 CB GLN A 73 9.608 10.147 -0.903 1.00 0.00 C ATOM 1100 CG GLN A 73 10.264 11.495 -0.648 1.00 0.00 C ATOM 1101 CD GLN A 73 11.256 11.875 -1.729 1.00 0.00 C ATOM 1102 OE1 GLN A 73 10.946 12.662 -2.624 1.00 0.00 O ATOM 1103 NE2 GLN A 73 12.458 11.316 -1.653 1.00 0.00 N ATOM 0 H GLN A 73 7.391 10.727 0.018 1.00 0.00 H new ATOM 0 HA GLN A 73 8.470 11.051 -2.488 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.344 9.694 0.053 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.330 9.485 -1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.493 12.263 -0.581 1.00 0.00 H new ATOM 0 HG3 GLN A 73 10.774 11.470 0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 73 12.673 10.669 -0.894 1.00 0.00 H new ATOM 0 HE22 GLN A 73 13.167 11.534 -2.353 1.00 0.00 H new ATOM 1112 N LEU A 74 7.828 7.867 -1.856 1.00 0.00 N ATOM 1113 CA LEU A 74 7.627 6.566 -2.486 1.00 0.00 C ATOM 1114 C LEU A 74 6.655 6.672 -3.656 1.00 0.00 C ATOM 1115 O LEU A 74 6.242 7.767 -4.038 1.00 0.00 O ATOM 1116 CB LEU A 74 7.104 5.557 -1.463 1.00 0.00 C ATOM 1117 CG LEU A 74 5.978 6.047 -0.552 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.660 6.094 -1.309 1.00 0.00 C ATOM 1119 CD2 LEU A 74 5.858 5.156 0.676 1.00 0.00 C ATOM 0 H LEU A 74 7.677 7.875 -0.847 1.00 0.00 H new ATOM 0 HA LEU A 74 8.589 6.222 -2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.753 4.675 -1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 74 7.938 5.239 -0.837 1.00 0.00 H new ATOM 0 HG LEU A 74 6.219 7.057 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.871 6.445 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.751 6.775 -2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.412 5.096 -1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.052 5.520 1.312 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.641 4.134 0.364 1.00 0.00 H new ATOM 0 HD23 LEU A 74 6.795 5.174 1.232 1.00 0.00 H new ATOM 1131 N THR A 75 6.290 5.525 -4.222 1.00 0.00 N ATOM 1132 CA THR A 75 5.365 5.488 -5.347 1.00 0.00 C ATOM 1133 C THR A 75 3.918 5.470 -4.870 1.00 0.00 C ATOM 1134 O THR A 75 3.509 4.572 -4.133 1.00 0.00 O ATOM 1135 CB THR A 75 5.615 4.257 -6.239 1.00 0.00 C ATOM 1136 OG1 THR A 75 6.952 4.288 -6.753 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.624 4.215 -7.393 1.00 0.00 C ATOM 0 H THR A 75 6.622 4.609 -3.919 1.00 0.00 H new ATOM 0 HA THR A 75 5.541 6.392 -5.930 1.00 0.00 H new ATOM 0 HB THR A 75 5.480 3.362 -5.632 1.00 0.00 H new ATOM 0 HG1 THR A 75 7.104 3.501 -7.318 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.820 3.337 -8.009 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.609 4.163 -6.999 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.732 5.115 -7.999 1.00 0.00 H new ATOM 1145 N ASP A 76 3.147 6.465 -5.294 1.00 0.00 N ATOM 1146 CA ASP A 76 1.744 6.562 -4.910 1.00 0.00 C ATOM 1147 C ASP A 76 0.946 5.386 -5.465 1.00 0.00 C ATOM 1148 O ASP A 76 1.194 4.926 -6.579 1.00 0.00 O ATOM 1149 CB ASP A 76 1.147 7.879 -5.408 1.00 0.00 C ATOM 1150 CG ASP A 76 2.062 9.061 -5.157 1.00 0.00 C ATOM 1151 OD1 ASP A 76 2.747 9.071 -4.112 1.00 0.00 O ATOM 1152 OD2 ASP A 76 2.095 9.977 -6.006 1.00 0.00 O ATOM 0 H ASP A 76 3.470 7.216 -5.904 1.00 0.00 H new ATOM 0 HA ASP A 76 1.688 6.535 -3.822 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.943 7.801 -6.476 1.00 0.00 H new ATOM 0 HB3 ASP A 76 0.191 8.052 -4.913 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.011 4.904 -4.679 1.00 0.00 N ATOM 1158 CA ASN A 77 -0.844 3.780 -5.091 1.00 0.00 C ATOM 1159 C ASN A 77 -2.319 4.168 -5.092 1.00 0.00 C ATOM 1160 O ASN A 77 -3.100 3.687 -4.270 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.620 2.585 -4.162 1.00 0.00 C ATOM 1162 CG ASN A 77 -0.812 1.258 -4.871 1.00 0.00 C ATOM 1163 OD1 ASN A 77 0.091 0.767 -5.548 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -1.994 0.671 -4.717 1.00 0.00 N ATOM 0 H ASN A 77 -0.229 5.274 -3.754 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.559 3.501 -6.106 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.388 2.632 -3.751 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.310 2.648 -3.321 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -2.182 -0.224 -5.170 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -2.713 1.115 -4.146 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.695 5.040 -6.021 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.077 5.493 -6.131 1.00 0.00 C ATOM 1173 C LEU A 78 -4.918 4.491 -6.916 1.00 0.00 C ATOM 1174 O LEU A 78 -6.143 4.604 -6.978 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.133 6.864 -6.808 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.254 7.037 -8.047 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.843 7.440 -7.648 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.233 5.756 -8.869 1.00 0.00 C ATOM 0 H LEU A 78 -2.062 5.448 -6.709 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.488 5.574 -5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.167 7.066 -7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.848 7.620 -6.076 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.677 7.832 -8.661 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.232 7.559 -8.543 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.875 8.383 -7.102 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.410 6.668 -7.012 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.603 5.897 -9.747 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.835 4.942 -8.264 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.247 5.510 -9.186 1.00 0.00 H new ATOM 1190 N THR A 79 -4.253 3.507 -7.513 1.00 0.00 N ATOM 1191 CA THR A 79 -4.938 2.484 -8.293 1.00 0.00 C ATOM 1192 C THR A 79 -6.103 1.887 -7.513 1.00 0.00 C ATOM 1193 O THR A 79 -7.186 1.677 -8.059 1.00 0.00 O ATOM 1194 CB THR A 79 -3.976 1.353 -8.704 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.680 0.364 -9.464 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.348 0.706 -7.479 1.00 0.00 C ATOM 0 H THR A 79 -3.240 3.397 -7.471 1.00 0.00 H new ATOM 0 HA THR A 79 -5.318 2.972 -9.191 1.00 0.00 H new ATOM 0 HB THR A 79 -3.183 1.784 -9.315 1.00 0.00 H new ATOM 0 HG1 THR A 79 -4.062 -0.351 -9.723 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.673 -0.090 -7.794 1.00 0.00 H new ATOM 0 HG22 THR A 79 -2.790 1.455 -6.918 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.131 0.288 -6.846 1.00 0.00 H new ATOM 1204 N VAL A 80 -5.875 1.616 -6.232 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.907 1.044 -5.375 1.00 0.00 C ATOM 1206 C VAL A 80 -8.043 2.034 -5.148 1.00 0.00 C ATOM 1207 O VAL A 80 -9.204 1.644 -5.013 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.332 0.617 -4.012 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.341 -0.524 -4.183 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.678 1.801 -3.316 1.00 0.00 C ATOM 0 H VAL A 80 -4.984 1.783 -5.764 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.293 0.164 -5.889 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.152 0.263 -3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.946 -0.812 -3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.844 -1.378 -4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.522 -0.201 -4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.277 1.482 -2.354 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.869 2.186 -3.937 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.419 2.585 -3.158 1.00 0.00 H new ATOM 1220 N LEU A 81 -7.702 3.318 -5.107 1.00 0.00 N ATOM 1221 CA LEU A 81 -8.695 4.366 -4.896 1.00 0.00 C ATOM 1222 C LEU A 81 -9.595 4.517 -6.118 1.00 0.00 C ATOM 1223 O LEU A 81 -10.800 4.735 -5.992 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.003 5.696 -4.591 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.124 5.724 -3.340 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.393 7.053 -3.231 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -7.962 5.470 -2.095 1.00 0.00 C ATOM 0 H LEU A 81 -6.747 3.658 -5.217 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.314 4.081 -4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.388 5.968 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -8.768 6.466 -4.490 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.381 4.930 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -5.773 7.055 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -5.763 7.195 -4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.119 7.864 -3.171 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.321 5.493 -1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.727 6.242 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.439 4.493 -2.171 1.00 0.00 H new