USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 160:sc= -9.16! USER MOD Set 1.2: A 37 HIS : no HD1:sc= -4.19! C(o=-29!,f=-38!) USER MOD Set 1.3: A 54 CYS SG : rot -166:sc= -0.316! USER MOD Set 1.4: A 57 CYS SG : rot 175:sc= -15.1! USER MOD Set 2.1: A 17 CYS SG : rot -146:sc= -7.47! USER MOD Set 2.2: A 20 CYS SG : rot -38:sc= -9.78! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.148 K(o=-18,f=-21) USER MOD Set 2.4: A 43 CYS SG : rot 134:sc= -0.443 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= 0.169 (180deg=0.0211) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0451 X(o=-0.045,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0651 X(o=-0.065,f=-0.077) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0164) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.098 -7.936 3.566 1.00 0.73 N ATOM 186 CA GLU A 14 -0.929 -7.800 2.127 1.00 0.79 C ATOM 187 C GLU A 14 -1.922 -8.735 1.443 1.00 0.82 C ATOM 188 O GLU A 14 -1.890 -9.946 1.650 1.00 1.19 O ATOM 189 CB GLU A 14 0.530 -8.027 1.678 1.00 1.44 C ATOM 190 CG GLU A 14 0.916 -9.370 1.027 1.00 2.20 C ATOM 191 CD GLU A 14 0.416 -9.562 -0.420 1.00 3.67 C ATOM 192 OE1 GLU A 14 -0.337 -8.697 -0.934 1.00 4.88 O ATOM 193 OE2 GLU A 14 0.831 -10.567 -1.037 1.00 4.40 O ATOM 0 HA GLU A 14 -1.143 -6.774 1.827 1.00 0.79 H new ATOM 0 HB2 GLU A 14 0.783 -7.236 0.972 1.00 1.44 H new ATOM 0 HB3 GLU A 14 1.167 -7.891 2.552 1.00 1.44 H new ATOM 0 HG2 GLU A 14 2.002 -9.461 1.035 1.00 2.20 H new ATOM 0 HG3 GLU A 14 0.523 -10.180 1.641 1.00 2.20 H new ATOM 200 N GLU A 15 -2.821 -8.176 0.640 1.00 0.89 N ATOM 201 CA GLU A 15 -3.616 -8.969 -0.261 1.00 1.08 C ATOM 202 C GLU A 15 -3.808 -8.190 -1.559 1.00 1.17 C ATOM 203 O GLU A 15 -4.849 -7.567 -1.750 1.00 2.47 O ATOM 204 CB GLU A 15 -4.952 -9.375 0.394 1.00 1.41 C ATOM 205 CG GLU A 15 -4.969 -10.831 0.872 1.00 1.84 C ATOM 206 CD GLU A 15 -6.403 -11.255 1.211 1.00 2.46 C ATOM 207 OE1 GLU A 15 -7.074 -11.726 0.260 1.00 3.08 O ATOM 208 OE2 GLU A 15 -6.841 -11.069 2.367 1.00 3.43 O ATOM 0 H GLU A 15 -3.010 -7.174 0.602 1.00 0.89 H new ATOM 0 HA GLU A 15 -3.102 -9.901 -0.495 1.00 1.08 H new ATOM 0 HB2 GLU A 15 -5.149 -8.718 1.241 1.00 1.41 H new ATOM 0 HB3 GLU A 15 -5.761 -9.224 -0.321 1.00 1.41 H new ATOM 0 HG2 GLU A 15 -4.562 -11.481 0.098 1.00 1.84 H new ATOM 0 HG3 GLU A 15 -4.331 -10.942 1.749 1.00 1.84 H new ATOM 215 N LYS A 16 -2.846 -8.329 -2.483 1.00 0.73 N ATOM 216 CA LYS A 16 -2.898 -7.840 -3.866 1.00 0.59 C ATOM 217 C LYS A 16 -2.898 -6.310 -3.882 1.00 0.51 C ATOM 218 O LYS A 16 -3.758 -5.642 -3.314 1.00 0.76 O ATOM 219 CB LYS A 16 -4.103 -8.381 -4.666 1.00 0.71 C ATOM 220 CG LYS A 16 -4.334 -9.903 -4.621 1.00 2.08 C ATOM 221 CD LYS A 16 -5.034 -10.325 -3.332 1.00 3.21 C ATOM 222 CE LYS A 16 -5.812 -11.636 -3.473 1.00 4.60 C ATOM 223 NZ LYS A 16 -6.730 -11.835 -2.331 1.00 5.55 N ATOM 0 H LYS A 16 -1.970 -8.808 -2.275 1.00 0.73 H new ATOM 0 HA LYS A 16 -2.005 -8.220 -4.362 1.00 0.59 H new ATOM 0 HB2 LYS A 16 -5.004 -7.889 -4.299 1.00 0.71 H new ATOM 0 HB3 LYS A 16 -3.980 -8.086 -5.708 1.00 0.71 H new ATOM 0 HG2 LYS A 16 -4.935 -10.206 -5.478 1.00 2.08 H new ATOM 0 HG3 LYS A 16 -3.378 -10.420 -4.703 1.00 2.08 H new ATOM 0 HD2 LYS A 16 -4.292 -10.433 -2.541 1.00 3.21 H new ATOM 0 HD3 LYS A 16 -5.718 -9.535 -3.022 1.00 3.21 H new ATOM 0 HE2 LYS A 16 -6.380 -11.627 -4.403 1.00 4.60 H new ATOM 0 HE3 LYS A 16 -5.115 -12.472 -3.533 1.00 4.60 H new ATOM 0 HZ1 LYS A 16 -6.944 -12.848 -2.230 1.00 5.55 H new ATOM 0 HZ2 LYS A 16 -6.281 -11.488 -1.460 1.00 5.55 H new ATOM 0 HZ3 LYS A 16 -7.612 -11.309 -2.499 1.00 5.55 H new ATOM 237 N CYS A 17 -1.902 -5.736 -4.544 1.00 0.39 N ATOM 238 CA CYS A 17 -1.756 -4.299 -4.580 1.00 0.33 C ATOM 239 C CYS A 17 -3.004 -3.688 -5.225 1.00 0.36 C ATOM 240 O CYS A 17 -3.653 -4.246 -6.106 1.00 0.45 O ATOM 241 CB CYS A 17 -0.451 -3.919 -5.288 1.00 0.36 C ATOM 242 SG CYS A 17 -0.069 -2.133 -5.324 1.00 0.40 S ATOM 0 H CYS A 17 -1.187 -6.249 -5.061 1.00 0.39 H new ATOM 0 HA CYS A 17 -1.681 -3.891 -3.572 1.00 0.33 H new ATOM 0 HB2 CYS A 17 0.372 -4.439 -4.799 1.00 0.36 H new ATOM 0 HB3 CYS A 17 -0.495 -4.285 -6.314 1.00 0.36 H new ATOM 0 HG CYS A 17 0.543 -1.843 -6.433 1.00 0.40 H new ATOM 247 N THR A 18 -3.373 -2.521 -4.725 1.00 0.37 N ATOM 248 CA THR A 18 -4.644 -1.903 -5.053 1.00 0.34 C ATOM 249 C THR A 18 -4.403 -0.499 -5.588 1.00 0.29 C ATOM 250 O THR A 18 -5.172 -0.005 -6.405 1.00 0.37 O ATOM 251 CB THR A 18 -5.591 -2.034 -3.851 1.00 0.53 C ATOM 252 OG1 THR A 18 -6.848 -2.520 -4.260 1.00 1.58 O ATOM 253 CG2 THR A 18 -5.791 -0.727 -3.101 1.00 1.07 C ATOM 0 H THR A 18 -2.800 -1.976 -4.081 1.00 0.37 H new ATOM 0 HA THR A 18 -5.161 -2.412 -5.866 1.00 0.34 H new ATOM 0 HB THR A 18 -5.113 -2.738 -3.171 1.00 0.53 H new ATOM 0 HG1 THR A 18 -7.438 -2.599 -3.481 1.00 1.58 H new ATOM 0 HG21 THR A 18 -6.470 -0.888 -2.264 1.00 1.07 H new ATOM 0 HG22 THR A 18 -4.831 -0.372 -2.726 1.00 1.07 H new ATOM 0 HG23 THR A 18 -6.215 0.018 -3.774 1.00 1.07 H new ATOM 261 N ILE A 19 -3.277 0.118 -5.220 1.00 0.28 N ATOM 262 CA ILE A 19 -2.879 1.377 -5.805 1.00 0.39 C ATOM 263 C ILE A 19 -2.537 1.169 -7.269 1.00 0.51 C ATOM 264 O ILE A 19 -2.904 1.988 -8.106 1.00 0.67 O ATOM 265 CB ILE A 19 -1.701 1.928 -4.995 1.00 0.37 C ATOM 266 CG1 ILE A 19 -2.214 2.430 -3.638 1.00 0.36 C ATOM 267 CG2 ILE A 19 -0.988 3.075 -5.709 1.00 0.46 C ATOM 268 CD1 ILE A 19 -2.085 1.410 -2.518 1.00 0.33 C ATOM 0 H ILE A 19 -2.632 -0.244 -4.518 1.00 0.28 H new ATOM 0 HA ILE A 19 -3.687 2.107 -5.770 1.00 0.39 H new ATOM 0 HB ILE A 19 -0.983 1.118 -4.869 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.664 3.330 -3.362 1.00 0.36 H new ATOM 0 HG13 ILE A 19 -3.261 2.715 -3.739 1.00 0.36 H new ATOM 0 HG21 ILE A 19 -0.162 3.429 -5.093 1.00 0.46 H new ATOM 0 HG22 ILE A 19 -0.603 2.724 -6.666 1.00 0.46 H new ATOM 0 HG23 ILE A 19 -1.690 3.891 -5.878 1.00 0.46 H new ATOM 0 HD11 ILE A 19 -2.468 1.837 -1.591 1.00 0.33 H new ATOM 0 HD12 ILE A 19 -2.658 0.518 -2.770 1.00 0.33 H new ATOM 0 HD13 ILE A 19 -1.036 1.143 -2.388 1.00 0.33 H new ATOM 280 N CYS A 20 -1.857 0.065 -7.588 1.00 0.52 N ATOM 281 CA CYS A 20 -1.581 -0.261 -8.976 1.00 0.69 C ATOM 282 C CYS A 20 -2.682 -1.150 -9.561 1.00 0.55 C ATOM 283 O CYS A 20 -2.498 -1.708 -10.640 1.00 0.65 O ATOM 284 CB CYS A 20 -0.208 -0.932 -9.081 1.00 0.94 C ATOM 285 SG CYS A 20 0.053 -2.182 -7.799 1.00 1.41 S ATOM 0 H CYS A 20 -1.495 -0.605 -6.910 1.00 0.52 H new ATOM 0 HA CYS A 20 -1.566 0.659 -9.561 1.00 0.69 H new ATOM 0 HB2 CYS A 20 -0.108 -1.396 -10.062 1.00 0.94 H new ATOM 0 HB3 CYS A 20 0.570 -0.173 -9.007 1.00 0.94 H new ATOM 0 HG CYS A 20 -0.470 -1.773 -6.681 1.00 1.41 H new ATOM 290 N LEU A 21 -3.825 -1.260 -8.872 1.00 0.44 N ATOM 291 CA LEU A 21 -4.987 -2.031 -9.315 1.00 0.48 C ATOM 292 C LEU A 21 -4.607 -3.397 -9.904 1.00 0.59 C ATOM 293 O LEU A 21 -5.196 -3.857 -10.881 1.00 0.86 O ATOM 294 CB LEU A 21 -5.844 -1.164 -10.234 1.00 0.61 C ATOM 295 CG LEU A 21 -6.940 -0.429 -9.443 1.00 0.62 C ATOM 296 CD1 LEU A 21 -6.727 1.080 -9.454 1.00 0.88 C ATOM 297 CD2 LEU A 21 -8.294 -0.797 -10.046 1.00 0.79 C ATOM 0 H LEU A 21 -3.968 -0.804 -7.971 1.00 0.44 H new ATOM 0 HA LEU A 21 -5.596 -2.291 -8.449 1.00 0.48 H new ATOM 0 HB2 LEU A 21 -5.213 -0.438 -10.746 1.00 0.61 H new ATOM 0 HB3 LEU A 21 -6.302 -1.787 -11.003 1.00 0.61 H new ATOM 0 HG LEU A 21 -6.901 -0.738 -8.399 1.00 0.62 H new ATOM 0 HD11 LEU A 21 -7.521 1.564 -8.885 1.00 0.88 H new ATOM 0 HD12 LEU A 21 -5.763 1.315 -9.003 1.00 0.88 H new ATOM 0 HD13 LEU A 21 -6.745 1.442 -10.482 1.00 0.88 H new ATOM 0 HD21 LEU A 21 -9.087 -0.286 -9.499 1.00 0.79 H new ATOM 0 HD22 LEU A 21 -8.321 -0.493 -11.093 1.00 0.79 H new ATOM 0 HD23 LEU A 21 -8.442 -1.875 -9.977 1.00 0.79 H new ATOM 309 N SER A 22 -3.641 -4.078 -9.291 1.00 0.55 N ATOM 310 CA SER A 22 -3.197 -5.371 -9.780 1.00 0.64 C ATOM 311 C SER A 22 -2.422 -6.115 -8.700 1.00 0.62 C ATOM 312 O SER A 22 -1.950 -5.531 -7.733 1.00 0.59 O ATOM 313 CB SER A 22 -2.332 -5.179 -11.027 1.00 0.77 C ATOM 314 OG SER A 22 -2.141 -6.427 -11.667 1.00 1.30 O ATOM 0 H SER A 22 -3.154 -3.752 -8.456 1.00 0.55 H new ATOM 0 HA SER A 22 -4.069 -5.970 -10.042 1.00 0.64 H new ATOM 0 HB2 SER A 22 -2.811 -4.478 -11.710 1.00 0.77 H new ATOM 0 HB3 SER A 22 -1.369 -4.749 -10.752 1.00 0.77 H new ATOM 0 HG SER A 22 -1.588 -6.303 -12.467 1.00 1.30 H new ATOM 320 N ILE A 23 -2.271 -7.424 -8.869 1.00 0.70 N ATOM 321 CA ILE A 23 -1.528 -8.268 -7.962 1.00 0.70 C ATOM 322 C ILE A 23 -0.088 -7.779 -7.833 1.00 0.69 C ATOM 323 O ILE A 23 0.471 -7.196 -8.760 1.00 0.71 O ATOM 324 CB ILE A 23 -1.602 -9.717 -8.453 1.00 0.83 C ATOM 325 CG1 ILE A 23 -1.438 -9.816 -9.977 1.00 1.00 C ATOM 326 CG2 ILE A 23 -2.885 -10.362 -7.918 1.00 0.79 C ATOM 327 CD1 ILE A 23 -2.742 -10.070 -10.728 1.00 2.58 C ATOM 0 H ILE A 23 -2.672 -7.931 -9.658 1.00 0.70 H new ATOM 0 HA ILE A 23 -1.967 -8.220 -6.966 1.00 0.70 H new ATOM 0 HB ILE A 23 -0.761 -10.285 -8.055 1.00 0.83 H new ATOM 0 HG12 ILE A 23 -0.993 -8.891 -10.345 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -0.737 -10.619 -10.205 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -2.945 -11.394 -8.263 1.00 0.79 H new ATOM 0 HG22 ILE A 23 -2.874 -10.344 -6.828 1.00 0.79 H new ATOM 0 HG23 ILE A 23 -3.750 -9.807 -8.281 1.00 0.79 H new ATOM 0 HD11 ILE A 23 -2.541 -10.127 -11.798 1.00 2.58 H new ATOM 0 HD12 ILE A 23 -3.179 -11.010 -10.391 1.00 2.58 H new ATOM 0 HD13 ILE A 23 -3.439 -9.255 -10.533 1.00 2.58 H new ATOM 339 N LEU A 24 0.510 -8.024 -6.665 1.00 0.69 N ATOM 340 CA LEU A 24 1.916 -7.757 -6.470 1.00 0.74 C ATOM 341 C LEU A 24 2.760 -8.599 -7.422 1.00 0.97 C ATOM 342 O LEU A 24 2.322 -9.616 -7.956 1.00 1.11 O ATOM 343 CB LEU A 24 2.303 -8.040 -5.013 1.00 0.78 C ATOM 344 CG LEU A 24 2.070 -6.848 -4.079 1.00 0.64 C ATOM 345 CD1 LEU A 24 2.458 -7.210 -2.647 1.00 0.79 C ATOM 346 CD2 LEU A 24 2.886 -5.615 -4.472 1.00 0.72 C ATOM 0 H LEU A 24 0.034 -8.406 -5.848 1.00 0.69 H new ATOM 0 HA LEU A 24 2.108 -6.706 -6.688 1.00 0.74 H new ATOM 0 HB2 LEU A 24 1.729 -8.893 -4.651 1.00 0.78 H new ATOM 0 HB3 LEU A 24 3.355 -8.324 -4.973 1.00 0.78 H new ATOM 0 HG LEU A 24 1.009 -6.612 -4.159 1.00 0.64 H new ATOM 0 HD11 LEU A 24 2.287 -6.353 -1.996 1.00 0.79 H new ATOM 0 HD12 LEU A 24 1.853 -8.050 -2.307 1.00 0.79 H new ATOM 0 HD13 LEU A 24 3.512 -7.486 -2.614 1.00 0.79 H new ATOM 0 HD21 LEU A 24 2.679 -4.804 -3.774 1.00 0.72 H new ATOM 0 HD22 LEU A 24 3.948 -5.857 -4.442 1.00 0.72 H new ATOM 0 HD23 LEU A 24 2.613 -5.304 -5.480 1.00 0.72 H new ATOM 410 N ASP A 29 11.366 -5.418 -2.241 1.00 1.15 N ATOM 411 CA ASP A 29 11.463 -4.439 -1.171 1.00 0.74 C ATOM 412 C ASP A 29 10.198 -3.601 -1.239 1.00 0.76 C ATOM 413 O ASP A 29 10.140 -2.587 -1.927 1.00 1.09 O ATOM 414 CB ASP A 29 12.725 -3.576 -1.305 1.00 0.79 C ATOM 415 CG ASP A 29 13.910 -4.240 -0.612 1.00 1.77 C ATOM 416 OD1 ASP A 29 13.863 -4.298 0.637 1.00 1.85 O ATOM 417 OD2 ASP A 29 14.838 -4.676 -1.328 1.00 3.23 O ATOM 0 HA ASP A 29 11.549 -4.931 -0.202 1.00 0.74 H new ATOM 0 HB2 ASP A 29 12.955 -3.420 -2.359 1.00 0.79 H new ATOM 0 HB3 ASP A 29 12.547 -2.593 -0.869 1.00 0.79 H new ATOM 422 N VAL A 30 9.154 -4.063 -0.560 1.00 0.57 N ATOM 423 CA VAL A 30 7.863 -3.405 -0.509 1.00 0.68 C ATOM 424 C VAL A 30 7.773 -2.520 0.729 1.00 0.76 C ATOM 425 O VAL A 30 8.780 -2.254 1.391 1.00 1.00 O ATOM 426 CB VAL A 30 6.752 -4.459 -0.580 1.00 0.76 C ATOM 427 CG1 VAL A 30 6.643 -4.999 -1.996 1.00 0.82 C ATOM 428 CG2 VAL A 30 6.903 -5.601 0.419 1.00 0.74 C ATOM 0 H VAL A 30 9.187 -4.927 -0.018 1.00 0.57 H new ATOM 0 HA VAL A 30 7.738 -2.746 -1.368 1.00 0.68 H new ATOM 0 HB VAL A 30 5.831 -3.949 -0.298 1.00 0.76 H new ATOM 0 HG11 VAL A 30 5.852 -5.748 -2.040 1.00 0.82 H new ATOM 0 HG12 VAL A 30 6.409 -4.183 -2.680 1.00 0.82 H new ATOM 0 HG13 VAL A 30 7.590 -5.454 -2.286 1.00 0.82 H new ATOM 0 HG21 VAL A 30 6.075 -6.300 0.300 1.00 0.74 H new ATOM 0 HG22 VAL A 30 7.845 -6.119 0.239 1.00 0.74 H new ATOM 0 HG23 VAL A 30 6.897 -5.201 1.433 1.00 0.74 H new ATOM 438 N ARG A 31 6.593 -1.965 1.014 1.00 0.65 N ATOM 439 CA ARG A 31 6.457 -1.033 2.110 1.00 0.81 C ATOM 440 C ARG A 31 4.990 -0.985 2.536 1.00 0.70 C ATOM 441 O ARG A 31 4.110 -0.631 1.759 1.00 0.85 O ATOM 442 CB ARG A 31 7.000 0.330 1.671 1.00 0.94 C ATOM 443 CG ARG A 31 7.565 1.174 2.813 1.00 1.35 C ATOM 444 CD ARG A 31 6.517 1.331 3.906 1.00 3.42 C ATOM 445 NE ARG A 31 6.863 2.385 4.869 1.00 4.33 N ATOM 446 CZ ARG A 31 7.647 2.229 5.944 1.00 4.82 C ATOM 447 NH1 ARG A 31 8.270 1.069 6.162 1.00 4.81 N ATOM 448 NH2 ARG A 31 7.815 3.238 6.799 1.00 5.71 N ATOM 0 H ARG A 31 5.731 -2.149 0.500 1.00 0.65 H new ATOM 0 HA ARG A 31 7.036 -1.346 2.979 1.00 0.81 H new ATOM 0 HB2 ARG A 31 7.781 0.175 0.927 1.00 0.94 H new ATOM 0 HB3 ARG A 31 6.201 0.887 1.183 1.00 0.94 H new ATOM 0 HG2 ARG A 31 8.459 0.701 3.219 1.00 1.35 H new ATOM 0 HG3 ARG A 31 7.864 2.154 2.440 1.00 1.35 H new ATOM 0 HD2 ARG A 31 5.554 1.561 3.451 1.00 3.42 H new ATOM 0 HD3 ARG A 31 6.402 0.384 4.434 1.00 3.42 H new ATOM 0 HE ARG A 31 6.474 3.313 4.705 1.00 4.33 H new ATOM 0 HH11 ARG A 31 8.150 0.295 5.508 1.00 4.81 H new ATOM 0 HH12 ARG A 31 8.866 0.956 6.982 1.00 4.81 H new ATOM 0 HH21 ARG A 31 7.347 4.129 6.635 1.00 5.71 H new ATOM 0 HH22 ARG A 31 8.412 3.119 7.617 1.00 5.71 H new ATOM 462 N ARG A 32 4.723 -1.328 3.792 1.00 0.54 N ATOM 463 CA ARG A 32 3.406 -1.237 4.380 1.00 0.48 C ATOM 464 C ARG A 32 3.209 0.136 4.987 1.00 0.35 C ATOM 465 O ARG A 32 4.173 0.723 5.477 1.00 0.40 O ATOM 466 CB ARG A 32 3.215 -2.343 5.432 1.00 0.64 C ATOM 467 CG ARG A 32 4.277 -2.427 6.546 1.00 0.86 C ATOM 468 CD ARG A 32 5.481 -3.310 6.169 1.00 2.01 C ATOM 469 NE ARG A 32 6.293 -3.642 7.343 1.00 2.24 N ATOM 470 CZ ARG A 32 7.491 -4.235 7.298 1.00 3.28 C ATOM 471 NH1 ARG A 32 7.974 -4.668 6.133 1.00 4.47 N ATOM 472 NH2 ARG A 32 8.212 -4.369 8.410 1.00 3.56 N ATOM 0 H ARG A 32 5.432 -1.682 4.434 1.00 0.54 H new ATOM 0 HA ARG A 32 2.654 -1.380 3.604 1.00 0.48 H new ATOM 0 HB2 ARG A 32 2.241 -2.203 5.900 1.00 0.64 H new ATOM 0 HB3 ARG A 32 3.186 -3.303 4.916 1.00 0.64 H new ATOM 0 HG2 ARG A 32 4.630 -1.422 6.779 1.00 0.86 H new ATOM 0 HG3 ARG A 32 3.815 -2.821 7.451 1.00 0.86 H new ATOM 0 HD2 ARG A 32 5.127 -4.228 5.699 1.00 2.01 H new ATOM 0 HD3 ARG A 32 6.097 -2.792 5.434 1.00 2.01 H new ATOM 0 HE ARG A 32 5.917 -3.404 8.261 1.00 2.24 H new ATOM 0 HH11 ARG A 32 7.430 -4.547 5.279 1.00 4.47 H new ATOM 0 HH12 ARG A 32 8.887 -5.121 6.096 1.00 4.47 H new ATOM 0 HH21 ARG A 32 7.851 -4.019 9.297 1.00 3.56 H new ATOM 0 HH22 ARG A 32 9.125 -4.821 8.374 1.00 3.56 H new ATOM 486 N LEU A 33 1.985 0.667 4.965 1.00 0.32 N ATOM 487 CA LEU A 33 1.732 1.865 5.729 1.00 0.38 C ATOM 488 C LEU A 33 1.829 1.478 7.205 1.00 0.48 C ATOM 489 O LEU A 33 1.465 0.355 7.550 1.00 0.54 O ATOM 490 CB LEU A 33 0.331 2.416 5.432 1.00 0.55 C ATOM 491 CG LEU A 33 -0.255 2.214 4.027 1.00 0.56 C ATOM 492 CD1 LEU A 33 0.705 2.535 2.889 1.00 2.42 C ATOM 493 CD2 LEU A 33 -0.947 0.872 3.793 1.00 2.62 C ATOM 0 H LEU A 33 1.189 0.296 4.445 1.00 0.32 H new ATOM 0 HA LEU A 33 2.453 2.640 5.470 1.00 0.38 H new ATOM 0 HB2 LEU A 33 -0.359 1.968 6.146 1.00 0.55 H new ATOM 0 HB3 LEU A 33 0.347 3.487 5.633 1.00 0.55 H new ATOM 0 HG LEU A 33 -1.042 2.968 4.006 1.00 0.56 H new ATOM 0 HD11 LEU A 33 0.208 2.364 1.934 1.00 2.42 H new ATOM 0 HD12 LEU A 33 1.013 3.578 2.956 1.00 2.42 H new ATOM 0 HD13 LEU A 33 1.582 1.892 2.961 1.00 2.42 H new ATOM 0 HD21 LEU A 33 -1.325 0.831 2.771 1.00 2.62 H new ATOM 0 HD22 LEU A 33 -0.234 0.063 3.949 1.00 2.62 H new ATOM 0 HD23 LEU A 33 -1.777 0.764 4.492 1.00 2.62 H new ATOM 505 N PRO A 34 2.178 2.406 8.105 1.00 0.65 N ATOM 506 CA PRO A 34 2.192 2.142 9.541 1.00 0.85 C ATOM 507 C PRO A 34 0.793 1.860 10.123 1.00 0.84 C ATOM 508 O PRO A 34 0.668 1.639 11.321 1.00 0.93 O ATOM 509 CB PRO A 34 2.869 3.367 10.167 1.00 1.05 C ATOM 510 CG PRO A 34 2.638 4.486 9.153 1.00 0.97 C ATOM 511 CD PRO A 34 2.603 3.761 7.809 1.00 0.75 C ATOM 0 HA PRO A 34 2.739 1.227 9.768 1.00 0.85 H new ATOM 0 HB2 PRO A 34 2.432 3.611 11.135 1.00 1.05 H new ATOM 0 HB3 PRO A 34 3.932 3.193 10.332 1.00 1.05 H new ATOM 0 HG2 PRO A 34 1.704 5.014 9.347 1.00 0.97 H new ATOM 0 HG3 PRO A 34 3.437 5.227 9.187 1.00 0.97 H new ATOM 0 HD2 PRO A 34 1.912 4.246 7.120 1.00 0.75 H new ATOM 0 HD3 PRO A 34 3.584 3.769 7.334 1.00 0.75 H new ATOM 519 N CYS A 35 -0.246 1.845 9.281 1.00 0.80 N ATOM 520 CA CYS A 35 -1.583 1.355 9.569 1.00 0.88 C ATOM 521 C CYS A 35 -1.555 -0.130 9.964 1.00 0.96 C ATOM 522 O CYS A 35 -1.981 -0.458 11.067 1.00 1.22 O ATOM 523 CB CYS A 35 -2.411 1.572 8.299 1.00 0.87 C ATOM 524 SG CYS A 35 -4.048 0.804 8.367 1.00 1.29 S ATOM 0 H CYS A 35 -0.163 2.197 8.327 1.00 0.80 H new ATOM 0 HA CYS A 35 -2.019 1.889 10.413 1.00 0.88 H new ATOM 0 HB2 CYS A 35 -2.527 2.642 8.129 1.00 0.87 H new ATOM 0 HB3 CYS A 35 -1.865 1.171 7.445 1.00 0.87 H new ATOM 0 HG CYS A 35 -4.827 1.364 7.489 1.00 1.29 H new ATOM 529 N MET A 36 -1.154 -1.018 9.037 1.00 0.83 N ATOM 530 CA MET A 36 -1.410 -2.470 9.053 1.00 0.91 C ATOM 531 C MET A 36 -1.497 -3.042 7.634 1.00 0.88 C ATOM 532 O MET A 36 -1.094 -4.169 7.359 1.00 1.29 O ATOM 533 CB MET A 36 -2.701 -2.819 9.823 1.00 0.87 C ATOM 534 CG MET A 36 -3.256 -4.206 9.484 1.00 2.41 C ATOM 535 SD MET A 36 -4.688 -4.703 10.474 1.00 2.98 S ATOM 536 CE MET A 36 -5.162 -6.179 9.539 1.00 4.98 C ATOM 0 H MET A 36 -0.618 -0.730 8.218 1.00 0.83 H new ATOM 0 HA MET A 36 -0.563 -2.923 9.568 1.00 0.91 H new ATOM 0 HB2 MET A 36 -2.502 -2.767 10.893 1.00 0.87 H new ATOM 0 HB3 MET A 36 -3.460 -2.068 9.603 1.00 0.87 H new ATOM 0 HG2 MET A 36 -3.534 -4.225 8.430 1.00 2.41 H new ATOM 0 HG3 MET A 36 -2.464 -4.943 9.618 1.00 2.41 H new ATOM 0 HE1 MET A 36 -6.039 -6.635 9.999 1.00 4.98 H new ATOM 0 HE2 MET A 36 -5.395 -5.900 8.512 1.00 4.98 H new ATOM 0 HE3 MET A 36 -4.338 -6.892 9.543 1.00 4.98 H new ATOM 546 N HIS A 37 -2.149 -2.329 6.720 1.00 0.58 N ATOM 547 CA HIS A 37 -2.222 -2.820 5.352 1.00 0.51 C ATOM 548 C HIS A 37 -0.845 -2.656 4.692 1.00 0.36 C ATOM 549 O HIS A 37 -0.133 -1.693 4.979 1.00 0.38 O ATOM 550 CB HIS A 37 -3.324 -2.087 4.581 1.00 0.51 C ATOM 551 CG HIS A 37 -4.704 -2.083 5.232 1.00 0.60 C ATOM 552 ND1 HIS A 37 -5.354 -1.027 5.887 1.00 0.57 N ATOM 553 CD2 HIS A 37 -5.591 -3.118 5.151 1.00 0.88 C ATOM 554 CE1 HIS A 37 -6.606 -1.428 6.146 1.00 0.83 C ATOM 555 NE2 HIS A 37 -6.767 -2.702 5.746 1.00 1.00 N ATOM 0 H HIS A 37 -2.619 -1.440 6.894 1.00 0.58 H new ATOM 0 HA HIS A 37 -2.483 -3.878 5.344 1.00 0.51 H new ATOM 0 HB2 HIS A 37 -3.011 -1.054 4.433 1.00 0.51 H new ATOM 0 HB3 HIS A 37 -3.411 -2.539 3.593 1.00 0.51 H new ATOM 0 HD2 HIS A 37 -5.407 -4.084 4.704 1.00 0.88 H new ATOM 0 HE1 HIS A 37 -7.371 -0.820 6.607 1.00 0.83 H new ATOM 0 HE2 HIS A 37 -7.611 -3.264 5.862 1.00 1.00 H new ATOM 563 N LEU A 38 -0.476 -3.574 3.795 1.00 0.33 N ATOM 564 CA LEU A 38 0.810 -3.547 3.091 1.00 0.31 C ATOM 565 C LEU A 38 0.613 -3.221 1.624 1.00 0.33 C ATOM 566 O LEU A 38 -0.417 -3.577 1.057 1.00 0.36 O ATOM 567 CB LEU A 38 1.542 -4.881 3.253 1.00 0.44 C ATOM 568 CG LEU A 38 2.918 -4.968 2.566 1.00 0.49 C ATOM 569 CD1 LEU A 38 3.839 -5.929 3.320 1.00 0.85 C ATOM 570 CD2 LEU A 38 2.885 -5.474 1.117 1.00 0.97 C ATOM 0 H LEU A 38 -1.066 -4.364 3.534 1.00 0.33 H new ATOM 0 HA LEU A 38 1.424 -2.763 3.535 1.00 0.31 H new ATOM 0 HB2 LEU A 38 1.673 -5.077 4.317 1.00 0.44 H new ATOM 0 HB3 LEU A 38 0.907 -5.674 2.859 1.00 0.44 H new ATOM 0 HG LEU A 38 3.275 -3.938 2.572 1.00 0.49 H new ATOM 0 HD11 LEU A 38 4.805 -5.976 2.818 1.00 0.85 H new ATOM 0 HD12 LEU A 38 3.977 -5.574 4.341 1.00 0.85 H new ATOM 0 HD13 LEU A 38 3.391 -6.923 3.339 1.00 0.85 H new ATOM 0 HD21 LEU A 38 3.899 -5.501 0.718 1.00 0.97 H new ATOM 0 HD22 LEU A 38 2.458 -6.477 1.091 1.00 0.97 H new ATOM 0 HD23 LEU A 38 2.274 -4.804 0.512 1.00 0.97 H new ATOM 582 N PHE A 39 1.625 -2.607 0.999 1.00 0.34 N ATOM 583 CA PHE A 39 1.631 -2.385 -0.444 1.00 0.35 C ATOM 584 C PHE A 39 3.046 -2.466 -0.991 1.00 0.38 C ATOM 585 O PHE A 39 3.994 -2.626 -0.234 1.00 0.53 O ATOM 586 CB PHE A 39 0.998 -1.028 -0.771 1.00 0.35 C ATOM 587 CG PHE A 39 -0.503 -1.097 -0.667 1.00 0.30 C ATOM 588 CD1 PHE A 39 -1.211 -1.888 -1.587 1.00 1.43 C ATOM 589 CD2 PHE A 39 -1.174 -0.492 0.407 1.00 1.43 C ATOM 590 CE1 PHE A 39 -2.593 -2.069 -1.442 1.00 1.43 C ATOM 591 CE2 PHE A 39 -2.557 -0.676 0.554 1.00 1.42 C ATOM 592 CZ PHE A 39 -3.270 -1.433 -0.394 1.00 0.25 C ATOM 0 H PHE A 39 2.454 -2.255 1.478 1.00 0.34 H new ATOM 0 HA PHE A 39 1.040 -3.167 -0.921 1.00 0.35 H new ATOM 0 HB2 PHE A 39 1.380 -0.270 -0.087 1.00 0.35 H new ATOM 0 HB3 PHE A 39 1.283 -0.722 -1.778 1.00 0.35 H new ATOM 0 HD1 PHE A 39 -0.689 -2.358 -2.408 1.00 1.43 H new ATOM 0 HD2 PHE A 39 -0.628 0.112 1.117 1.00 1.43 H new ATOM 0 HE1 PHE A 39 -3.134 -2.696 -2.135 1.00 1.43 H new ATOM 0 HE2 PHE A 39 -3.074 -0.237 1.394 1.00 1.42 H new ATOM 0 HZ PHE A 39 -4.343 -1.524 -0.313 1.00 0.25 H new ATOM 602 N HIS A 40 3.181 -2.346 -2.313 1.00 0.30 N ATOM 603 CA HIS A 40 4.460 -2.145 -2.987 1.00 0.39 C ATOM 604 C HIS A 40 5.152 -0.927 -2.393 1.00 0.44 C ATOM 605 O HIS A 40 4.486 0.041 -2.044 1.00 0.37 O ATOM 606 CB HIS A 40 4.222 -1.804 -4.456 1.00 0.54 C ATOM 607 CG HIS A 40 4.236 -2.876 -5.490 1.00 0.47 C ATOM 608 ND1 HIS A 40 3.278 -2.896 -6.496 1.00 0.51 N ATOM 609 CD2 HIS A 40 5.294 -3.670 -5.828 1.00 0.55 C ATOM 610 CE1 HIS A 40 3.770 -3.703 -7.445 1.00 0.65 C ATOM 611 NE2 HIS A 40 4.966 -4.196 -7.059 1.00 0.69 N ATOM 0 H HIS A 40 2.389 -2.387 -2.954 1.00 0.30 H new ATOM 0 HA HIS A 40 5.052 -3.053 -2.874 1.00 0.39 H new ATOM 0 HB2 HIS A 40 3.253 -1.308 -4.519 1.00 0.54 H new ATOM 0 HB3 HIS A 40 4.975 -1.070 -4.743 1.00 0.54 H new ATOM 0 HD2 HIS A 40 6.192 -3.847 -5.255 1.00 0.55 H new ATOM 0 HE1 HIS A 40 3.281 -3.927 -8.382 1.00 0.65 H new ATOM 0 HE2 HIS A 40 5.536 -4.853 -7.593 1.00 0.69 H new ATOM 619 N GLN A 41 6.483 -0.907 -2.399 1.00 0.59 N ATOM 620 CA GLN A 41 7.212 0.255 -1.914 1.00 0.59 C ATOM 621 C GLN A 41 7.028 1.437 -2.842 1.00 0.57 C ATOM 622 O GLN A 41 6.544 2.484 -2.428 1.00 0.53 O ATOM 623 CB GLN A 41 8.698 -0.070 -1.745 1.00 0.60 C ATOM 624 CG GLN A 41 9.520 1.159 -1.337 1.00 0.78 C ATOM 625 CD GLN A 41 10.908 0.789 -0.815 1.00 1.11 C ATOM 626 OE1 GLN A 41 11.910 1.303 -1.294 1.00 1.96 O ATOM 627 NE2 GLN A 41 10.999 -0.067 0.199 1.00 2.54 N ATOM 0 H GLN A 41 7.069 -1.673 -2.730 1.00 0.59 H new ATOM 0 HA GLN A 41 6.806 0.524 -0.939 1.00 0.59 H new ATOM 0 HB2 GLN A 41 8.814 -0.848 -0.991 1.00 0.60 H new ATOM 0 HB3 GLN A 41 9.088 -0.471 -2.680 1.00 0.60 H new ATOM 0 HG2 GLN A 41 9.623 1.824 -2.195 1.00 0.78 H new ATOM 0 HG3 GLN A 41 8.982 1.713 -0.568 1.00 0.78 H new ATOM 0 HE21 GLN A 41 10.155 -0.488 0.588 1.00 2.54 H new ATOM 0 HE22 GLN A 41 11.912 -0.303 0.587 1.00 2.54 H new ATOM 636 N VAL A 42 7.397 1.273 -4.109 1.00 0.60 N ATOM 637 CA VAL A 42 7.288 2.368 -5.067 1.00 0.60 C ATOM 638 C VAL A 42 5.850 2.872 -5.162 1.00 0.55 C ATOM 639 O VAL A 42 5.607 4.033 -5.488 1.00 0.54 O ATOM 640 CB VAL A 42 7.875 1.934 -6.421 1.00 0.68 C ATOM 641 CG1 VAL A 42 6.834 1.532 -7.475 1.00 0.76 C ATOM 642 CG2 VAL A 42 8.772 3.041 -6.981 1.00 0.70 C ATOM 0 H VAL A 42 7.769 0.404 -4.493 1.00 0.60 H new ATOM 0 HA VAL A 42 7.876 3.218 -4.721 1.00 0.60 H new ATOM 0 HB VAL A 42 8.450 1.032 -6.212 1.00 0.68 H new ATOM 0 HG11 VAL A 42 7.341 1.242 -8.395 1.00 0.76 H new ATOM 0 HG12 VAL A 42 6.246 0.692 -7.104 1.00 0.76 H new ATOM 0 HG13 VAL A 42 6.174 2.376 -7.675 1.00 0.76 H new ATOM 0 HG21 VAL A 42 9.184 2.726 -7.940 1.00 0.70 H new ATOM 0 HG22 VAL A 42 8.186 3.949 -7.119 1.00 0.70 H new ATOM 0 HG23 VAL A 42 9.586 3.237 -6.283 1.00 0.70 H new ATOM 652 N CYS A 43 4.889 1.997 -4.854 1.00 0.54 N ATOM 653 CA CYS A 43 3.500 2.414 -4.871 1.00 0.49 C ATOM 654 C CYS A 43 3.179 3.214 -3.622 1.00 0.43 C ATOM 655 O CYS A 43 2.378 4.133 -3.698 1.00 0.39 O ATOM 656 CB CYS A 43 2.593 1.206 -4.814 1.00 0.47 C ATOM 657 SG CYS A 43 2.544 0.379 -6.438 1.00 0.45 S ATOM 0 H CYS A 43 5.048 1.023 -4.597 1.00 0.54 H new ATOM 0 HA CYS A 43 3.348 2.997 -5.780 1.00 0.49 H new ATOM 0 HB2 CYS A 43 2.949 0.510 -4.054 1.00 0.47 H new ATOM 0 HB3 CYS A 43 1.588 1.510 -4.522 1.00 0.47 H new ATOM 0 HG CYS A 43 2.684 -0.903 -6.276 1.00 0.45 H new ATOM 662 N VAL A 44 3.716 2.838 -2.460 1.00 0.46 N ATOM 663 CA VAL A 44 3.413 3.516 -1.216 1.00 0.42 C ATOM 664 C VAL A 44 3.758 4.991 -1.355 1.00 0.40 C ATOM 665 O VAL A 44 3.121 5.837 -0.735 1.00 0.34 O ATOM 666 CB VAL A 44 4.178 2.831 -0.069 1.00 0.52 C ATOM 667 CG1 VAL A 44 5.413 3.594 0.416 1.00 0.58 C ATOM 668 CG2 VAL A 44 3.226 2.626 1.096 1.00 0.51 C ATOM 0 H VAL A 44 4.368 2.059 -2.363 1.00 0.46 H new ATOM 0 HA VAL A 44 2.350 3.451 -0.982 1.00 0.42 H new ATOM 0 HB VAL A 44 4.549 1.886 -0.465 1.00 0.52 H new ATOM 0 HG11 VAL A 44 5.889 3.039 1.224 1.00 0.58 H new ATOM 0 HG12 VAL A 44 6.116 3.710 -0.409 1.00 0.58 H new ATOM 0 HG13 VAL A 44 5.114 4.578 0.778 1.00 0.58 H new ATOM 0 HG21 VAL A 44 3.755 2.141 1.917 1.00 0.51 H new ATOM 0 HG22 VAL A 44 2.846 3.592 1.429 1.00 0.51 H new ATOM 0 HG23 VAL A 44 2.393 1.998 0.779 1.00 0.51 H new ATOM 678 N ASP A 45 4.782 5.268 -2.162 1.00 0.46 N ATOM 679 CA ASP A 45 5.285 6.612 -2.392 1.00 0.46 C ATOM 680 C ASP A 45 4.270 7.402 -3.204 1.00 0.44 C ATOM 681 O ASP A 45 3.607 8.281 -2.658 1.00 0.39 O ATOM 682 CB ASP A 45 6.644 6.554 -3.094 1.00 0.57 C ATOM 683 CG ASP A 45 7.098 7.956 -3.486 1.00 0.67 C ATOM 684 OD1 ASP A 45 7.646 8.643 -2.598 1.00 1.61 O ATOM 685 OD2 ASP A 45 6.865 8.318 -4.660 1.00 1.77 O ATOM 0 H ASP A 45 5.289 4.550 -2.680 1.00 0.46 H new ATOM 0 HA ASP A 45 5.429 7.119 -1.438 1.00 0.46 H new ATOM 0 HB2 ASP A 45 7.382 6.096 -2.435 1.00 0.57 H new ATOM 0 HB3 ASP A 45 6.576 5.925 -3.982 1.00 0.57 H new ATOM 690 N GLN A 46 4.088 7.070 -4.487 1.00 0.50 N ATOM 691 CA GLN A 46 3.154 7.812 -5.327 1.00 0.55 C ATOM 692 C GLN A 46 1.750 7.819 -4.721 1.00 0.45 C ATOM 693 O GLN A 46 0.985 8.760 -4.920 1.00 0.53 O ATOM 694 CB GLN A 46 3.128 7.258 -6.755 1.00 0.68 C ATOM 695 CG GLN A 46 4.470 7.484 -7.469 1.00 1.40 C ATOM 696 CD GLN A 46 4.284 7.636 -8.977 1.00 1.74 C ATOM 697 OE1 GLN A 46 3.571 8.520 -9.439 1.00 2.46 O ATOM 698 NE2 GLN A 46 4.917 6.797 -9.786 1.00 2.42 N ATOM 0 H GLN A 46 4.569 6.303 -4.957 1.00 0.50 H new ATOM 0 HA GLN A 46 3.505 8.843 -5.374 1.00 0.55 H new ATOM 0 HB2 GLN A 46 2.903 6.192 -6.729 1.00 0.68 H new ATOM 0 HB3 GLN A 46 2.329 7.739 -7.319 1.00 0.68 H new ATOM 0 HG2 GLN A 46 4.950 8.377 -7.069 1.00 1.40 H new ATOM 0 HG3 GLN A 46 5.137 6.646 -7.266 1.00 1.40 H new ATOM 0 HE21 GLN A 46 5.509 6.063 -9.398 1.00 2.42 H new ATOM 0 HE22 GLN A 46 4.812 6.886 -10.797 1.00 2.42 H new ATOM 707 N TRP A 47 1.403 6.788 -3.953 1.00 0.34 N ATOM 708 CA TRP A 47 0.158 6.771 -3.224 1.00 0.29 C ATOM 709 C TRP A 47 0.105 7.914 -2.235 1.00 0.31 C ATOM 710 O TRP A 47 -0.794 8.734 -2.322 1.00 0.36 O ATOM 711 CB TRP A 47 -0.061 5.452 -2.496 1.00 0.26 C ATOM 712 CG TRP A 47 -1.426 5.354 -1.904 1.00 0.27 C ATOM 713 CD1 TRP A 47 -1.723 5.094 -0.611 1.00 0.30 C ATOM 714 CD2 TRP A 47 -2.702 5.551 -2.584 1.00 0.30 C ATOM 715 NE1 TRP A 47 -3.094 5.087 -0.457 1.00 0.33 N ATOM 716 CE2 TRP A 47 -3.739 5.322 -1.644 1.00 0.33 C ATOM 717 CE3 TRP A 47 -3.100 5.883 -3.897 1.00 0.34 C ATOM 718 CZ2 TRP A 47 -5.091 5.374 -1.985 1.00 0.38 C ATOM 719 CZ3 TRP A 47 -4.459 6.008 -4.236 1.00 0.40 C ATOM 720 CH2 TRP A 47 -5.461 5.726 -3.291 1.00 0.42 C ATOM 0 H TRP A 47 1.977 5.954 -3.826 1.00 0.34 H new ATOM 0 HA TRP A 47 -0.641 6.886 -3.956 1.00 0.29 H new ATOM 0 HB2 TRP A 47 0.092 4.626 -3.191 1.00 0.26 H new ATOM 0 HB3 TRP A 47 0.684 5.347 -1.707 1.00 0.26 H new ATOM 0 HD1 TRP A 47 -1.003 4.920 0.175 1.00 0.30 H new ATOM 0 HE1 TRP A 47 -3.570 4.927 0.431 1.00 0.33 H new ATOM 0 HE3 TRP A 47 -2.347 6.044 -4.655 1.00 0.34 H new ATOM 0 HZ2 TRP A 47 -5.847 5.145 -1.249 1.00 0.38 H new ATOM 0 HZ3 TRP A 47 -4.735 6.323 -5.231 1.00 0.40 H new ATOM 0 HH2 TRP A 47 -6.504 5.780 -3.568 1.00 0.42 H new ATOM 731 N LEU A 48 1.058 7.982 -1.313 1.00 0.29 N ATOM 732 CA LEU A 48 1.158 9.053 -0.340 1.00 0.32 C ATOM 733 C LEU A 48 1.098 10.430 -1.005 1.00 0.40 C ATOM 734 O LEU A 48 0.517 11.355 -0.440 1.00 0.49 O ATOM 735 CB LEU A 48 2.442 8.854 0.484 1.00 0.29 C ATOM 736 CG LEU A 48 2.130 8.298 1.878 1.00 0.35 C ATOM 737 CD1 LEU A 48 3.424 7.868 2.570 1.00 0.35 C ATOM 738 CD2 LEU A 48 1.419 9.329 2.763 1.00 0.45 C ATOM 0 H LEU A 48 1.793 7.281 -1.222 1.00 0.29 H new ATOM 0 HA LEU A 48 0.301 9.015 0.332 1.00 0.32 H new ATOM 0 HB2 LEU A 48 3.111 8.172 -0.040 1.00 0.29 H new ATOM 0 HB3 LEU A 48 2.967 9.805 0.579 1.00 0.29 H new ATOM 0 HG LEU A 48 1.466 7.444 1.742 1.00 0.35 H new ATOM 0 HD11 LEU A 48 3.194 7.474 3.560 1.00 0.35 H new ATOM 0 HD12 LEU A 48 3.914 7.096 1.977 1.00 0.35 H new ATOM 0 HD13 LEU A 48 4.088 8.727 2.667 1.00 0.35 H new ATOM 0 HD21 LEU A 48 1.218 8.892 3.741 1.00 0.45 H new ATOM 0 HD22 LEU A 48 2.055 10.207 2.882 1.00 0.45 H new ATOM 0 HD23 LEU A 48 0.479 9.623 2.296 1.00 0.45 H new ATOM 750 N ILE A 49 1.681 10.575 -2.198 1.00 0.39 N ATOM 751 CA ILE A 49 1.619 11.800 -2.978 1.00 0.43 C ATOM 752 C ILE A 49 0.170 12.110 -3.394 1.00 0.43 C ATOM 753 O ILE A 49 -0.234 13.270 -3.372 1.00 0.59 O ATOM 754 CB ILE A 49 2.580 11.687 -4.173 1.00 0.45 C ATOM 755 CG1 ILE A 49 4.029 11.429 -3.736 1.00 0.60 C ATOM 756 CG2 ILE A 49 2.499 12.911 -5.085 1.00 0.51 C ATOM 757 CD1 ILE A 49 4.689 12.639 -3.101 1.00 0.76 C ATOM 0 H ILE A 49 2.214 9.832 -2.649 1.00 0.39 H new ATOM 0 HA ILE A 49 1.943 12.647 -2.373 1.00 0.43 H new ATOM 0 HB ILE A 49 2.253 10.819 -4.745 1.00 0.45 H new ATOM 0 HG12 ILE A 49 4.045 10.601 -3.027 1.00 0.60 H new ATOM 0 HG13 ILE A 49 4.613 11.118 -4.603 1.00 0.60 H new ATOM 0 HG21 ILE A 49 3.193 12.792 -5.917 1.00 0.51 H new ATOM 0 HG22 ILE A 49 1.484 13.011 -5.471 1.00 0.51 H new ATOM 0 HG23 ILE A 49 2.761 13.805 -4.519 1.00 0.51 H new ATOM 0 HD11 ILE A 49 5.711 12.388 -2.815 1.00 0.76 H new ATOM 0 HD12 ILE A 49 4.704 13.462 -3.815 1.00 0.76 H new ATOM 0 HD13 ILE A 49 4.128 12.937 -2.215 1.00 0.76 H new ATOM 769 N THR A 50 -0.614 11.106 -3.797 1.00 0.41 N ATOM 770 CA THR A 50 -1.978 11.271 -4.265 1.00 0.54 C ATOM 771 C THR A 50 -2.953 11.249 -3.073 1.00 0.45 C ATOM 772 O THR A 50 -3.559 12.269 -2.746 1.00 0.59 O ATOM 773 CB THR A 50 -2.194 10.215 -5.369 1.00 0.70 C ATOM 774 OG1 THR A 50 -2.062 10.826 -6.634 1.00 2.03 O ATOM 775 CG2 THR A 50 -3.526 9.488 -5.325 1.00 2.31 C ATOM 0 H THR A 50 -0.303 10.135 -3.804 1.00 0.41 H new ATOM 0 HA THR A 50 -2.177 12.241 -4.720 1.00 0.54 H new ATOM 0 HB THR A 50 -1.431 9.458 -5.189 1.00 0.70 H new ATOM 0 HG1 THR A 50 -2.197 10.156 -7.337 1.00 2.03 H new ATOM 0 HG21 THR A 50 -3.575 8.769 -6.143 1.00 2.31 H new ATOM 0 HG22 THR A 50 -3.623 8.963 -4.374 1.00 2.31 H new ATOM 0 HG23 THR A 50 -4.337 10.209 -5.426 1.00 2.31 H new ATOM 783 N ASN A 51 -3.129 10.106 -2.409 1.00 0.35 N ATOM 784 CA ASN A 51 -4.044 9.924 -1.296 1.00 0.36 C ATOM 785 C ASN A 51 -3.267 9.872 0.012 1.00 0.43 C ATOM 786 O ASN A 51 -2.591 8.892 0.309 1.00 0.97 O ATOM 787 CB ASN A 51 -4.808 8.606 -1.475 1.00 0.70 C ATOM 788 CG ASN A 51 -6.171 8.811 -2.113 1.00 1.91 C ATOM 789 OD1 ASN A 51 -6.317 9.550 -3.076 1.00 3.05 O ATOM 790 ND2 ASN A 51 -7.205 8.181 -1.571 1.00 2.54 N ATOM 0 H ASN A 51 -2.618 9.255 -2.644 1.00 0.35 H new ATOM 0 HA ASN A 51 -4.743 10.760 -1.270 1.00 0.36 H new ATOM 0 HB2 ASN A 51 -4.219 7.928 -2.093 1.00 0.70 H new ATOM 0 HB3 ASN A 51 -4.932 8.126 -0.504 1.00 0.70 H new ATOM 0 HD21 ASN A 51 -8.140 8.309 -1.957 1.00 2.54 H new ATOM 0 HD22 ASN A 51 -7.065 7.568 -0.768 1.00 2.54 H new ATOM 797 N LYS A 52 -3.471 10.864 0.880 1.00 0.43 N ATOM 798 CA LYS A 52 -2.903 10.857 2.227 1.00 0.53 C ATOM 799 C LYS A 52 -3.653 9.924 3.194 1.00 0.44 C ATOM 800 O LYS A 52 -3.524 10.071 4.407 1.00 0.44 O ATOM 801 CB LYS A 52 -2.852 12.301 2.755 1.00 0.77 C ATOM 802 CG LYS A 52 -4.239 12.892 3.059 1.00 2.72 C ATOM 803 CD LYS A 52 -4.134 14.363 3.482 1.00 3.10 C ATOM 804 CE LYS A 52 -3.905 15.309 2.297 1.00 3.68 C ATOM 805 NZ LYS A 52 -5.123 15.477 1.474 1.00 5.11 N ATOM 0 H LYS A 52 -4.031 11.690 0.670 1.00 0.43 H new ATOM 0 HA LYS A 52 -1.893 10.453 2.167 1.00 0.53 H new ATOM 0 HB2 LYS A 52 -2.248 12.327 3.662 1.00 0.77 H new ATOM 0 HB3 LYS A 52 -2.351 12.931 2.020 1.00 0.77 H new ATOM 0 HG2 LYS A 52 -4.874 12.809 2.177 1.00 2.72 H new ATOM 0 HG3 LYS A 52 -4.717 12.316 3.851 1.00 2.72 H new ATOM 0 HD2 LYS A 52 -5.048 14.653 4.001 1.00 3.10 H new ATOM 0 HD3 LYS A 52 -3.315 14.474 4.193 1.00 3.10 H new ATOM 0 HE2 LYS A 52 -3.582 16.282 2.668 1.00 3.68 H new ATOM 0 HE3 LYS A 52 -3.099 14.921 1.675 1.00 3.68 H new ATOM 0 HZ1 LYS A 52 -4.948 16.188 0.736 1.00 5.11 H new ATOM 0 HZ2 LYS A 52 -5.369 14.570 1.029 1.00 5.11 H new ATOM 0 HZ3 LYS A 52 -5.909 15.791 2.078 1.00 5.11 H new ATOM 819 N LYS A 53 -4.459 8.980 2.695 1.00 0.42 N ATOM 820 CA LYS A 53 -5.329 8.142 3.503 1.00 0.38 C ATOM 821 C LYS A 53 -5.133 6.707 3.078 1.00 0.38 C ATOM 822 O LYS A 53 -4.689 6.437 1.959 1.00 0.48 O ATOM 823 CB LYS A 53 -6.796 8.571 3.377 1.00 0.42 C ATOM 824 CG LYS A 53 -6.900 10.079 3.633 1.00 0.54 C ATOM 825 CD LYS A 53 -8.328 10.588 3.815 1.00 1.04 C ATOM 826 CE LYS A 53 -9.077 10.487 2.487 1.00 1.63 C ATOM 827 NZ LYS A 53 -10.025 11.609 2.322 1.00 2.36 N ATOM 0 H LYS A 53 -4.520 8.779 1.697 1.00 0.42 H new ATOM 0 HA LYS A 53 -5.068 8.250 4.556 1.00 0.38 H new ATOM 0 HB2 LYS A 53 -7.174 8.331 2.383 1.00 0.42 H new ATOM 0 HB3 LYS A 53 -7.411 8.025 4.092 1.00 0.42 H new ATOM 0 HG2 LYS A 53 -6.323 10.325 4.524 1.00 0.54 H new ATOM 0 HG3 LYS A 53 -6.441 10.610 2.799 1.00 0.54 H new ATOM 0 HD2 LYS A 53 -8.840 10.003 4.579 1.00 1.04 H new ATOM 0 HD3 LYS A 53 -8.316 11.622 4.160 1.00 1.04 H new ATOM 0 HE2 LYS A 53 -8.363 10.486 1.663 1.00 1.63 H new ATOM 0 HE3 LYS A 53 -9.617 9.541 2.442 1.00 1.63 H new ATOM 0 HZ1 LYS A 53 -10.519 11.515 1.412 1.00 2.36 H new ATOM 0 HZ2 LYS A 53 -10.719 11.594 3.096 1.00 2.36 H new ATOM 0 HZ3 LYS A 53 -9.504 12.509 2.342 1.00 2.36 H new ATOM 841 N CYS A 54 -5.450 5.787 3.981 1.00 0.32 N ATOM 842 CA CYS A 54 -5.196 4.391 3.693 1.00 0.31 C ATOM 843 C CYS A 54 -6.170 4.008 2.580 1.00 0.30 C ATOM 844 O CYS A 54 -7.330 4.410 2.652 1.00 0.34 O ATOM 845 CB CYS A 54 -5.479 3.581 4.955 1.00 0.40 C ATOM 846 SG CYS A 54 -4.871 1.896 4.716 1.00 0.66 S ATOM 0 H CYS A 54 -5.870 5.978 4.890 1.00 0.32 H new ATOM 0 HA CYS A 54 -4.167 4.203 3.387 1.00 0.31 H new ATOM 0 HB2 CYS A 54 -4.991 4.040 5.815 1.00 0.40 H new ATOM 0 HB3 CYS A 54 -6.549 3.570 5.164 1.00 0.40 H new ATOM 0 HG CYS A 54 -5.358 1.124 5.641 1.00 0.66 H new ATOM 851 N PRO A 55 -5.765 3.235 1.565 1.00 0.29 N ATOM 852 CA PRO A 55 -6.668 2.887 0.489 1.00 0.32 C ATOM 853 C PRO A 55 -7.744 1.928 1.003 1.00 0.38 C ATOM 854 O PRO A 55 -8.875 1.971 0.531 1.00 0.56 O ATOM 855 CB PRO A 55 -5.769 2.259 -0.573 1.00 0.33 C ATOM 856 CG PRO A 55 -4.692 1.582 0.247 1.00 0.52 C ATOM 857 CD PRO A 55 -4.495 2.544 1.411 1.00 0.30 C ATOM 0 HA PRO A 55 -7.212 3.738 0.079 1.00 0.32 H new ATOM 0 HB2 PRO A 55 -6.313 1.545 -1.191 1.00 0.33 H new ATOM 0 HB3 PRO A 55 -5.353 3.010 -1.244 1.00 0.33 H new ATOM 0 HG2 PRO A 55 -5.004 0.595 0.587 1.00 0.52 H new ATOM 0 HG3 PRO A 55 -3.774 1.447 -0.325 1.00 0.52 H new ATOM 0 HD2 PRO A 55 -4.227 2.008 2.322 1.00 0.30 H new ATOM 0 HD3 PRO A 55 -3.688 3.248 1.206 1.00 0.30 H new ATOM 865 N ILE A 56 -7.401 1.068 1.971 1.00 0.35 N ATOM 866 CA ILE A 56 -8.325 0.085 2.509 1.00 0.40 C ATOM 867 C ILE A 56 -8.972 0.629 3.780 1.00 0.58 C ATOM 868 O ILE A 56 -10.195 0.614 3.874 1.00 0.83 O ATOM 869 CB ILE A 56 -7.634 -1.255 2.737 1.00 0.46 C ATOM 870 CG1 ILE A 56 -7.137 -1.817 1.397 1.00 0.61 C ATOM 871 CG2 ILE A 56 -8.638 -2.246 3.346 1.00 0.53 C ATOM 872 CD1 ILE A 56 -5.989 -2.779 1.659 1.00 1.05 C ATOM 0 H ILE A 56 -6.474 1.041 2.397 1.00 0.35 H new ATOM 0 HA ILE A 56 -9.116 -0.099 1.782 1.00 0.40 H new ATOM 0 HB ILE A 56 -6.790 -1.113 3.412 1.00 0.46 H new ATOM 0 HG12 ILE A 56 -7.948 -2.330 0.880 1.00 0.61 H new ATOM 0 HG13 ILE A 56 -6.808 -1.006 0.747 1.00 0.61 H new ATOM 0 HG21 ILE A 56 -8.148 -3.206 3.511 1.00 0.53 H new ATOM 0 HG22 ILE A 56 -9.002 -1.857 4.297 1.00 0.53 H new ATOM 0 HG23 ILE A 56 -9.477 -2.380 2.663 1.00 0.53 H new ATOM 0 HD11 ILE A 56 -5.630 -3.183 0.713 1.00 1.05 H new ATOM 0 HD12 ILE A 56 -5.178 -2.250 2.159 1.00 1.05 H new ATOM 0 HD13 ILE A 56 -6.335 -3.595 2.294 1.00 1.05 H new ATOM 884 N CYS A 57 -8.189 1.092 4.774 1.00 0.61 N ATOM 885 CA CYS A 57 -8.818 1.588 5.999 1.00 0.73 C ATOM 886 C CYS A 57 -9.696 2.810 5.642 1.00 0.46 C ATOM 887 O CYS A 57 -10.690 3.069 6.310 1.00 0.53 O ATOM 888 CB CYS A 57 -7.846 2.046 7.113 1.00 1.06 C ATOM 889 SG CYS A 57 -6.329 1.188 7.616 1.00 1.15 S ATOM 0 H CYS A 57 -7.170 1.131 4.753 1.00 0.61 H new ATOM 0 HA CYS A 57 -9.375 0.739 6.395 1.00 0.73 H new ATOM 0 HB2 CYS A 57 -7.538 3.055 6.840 1.00 1.06 H new ATOM 0 HB3 CYS A 57 -8.451 2.131 8.016 1.00 1.06 H new ATOM 0 HG CYS A 57 -5.699 1.903 8.501 1.00 1.15 H new ATOM 894 N ARG A 58 -9.303 3.590 4.620 1.00 0.38 N ATOM 895 CA ARG A 58 -10.004 4.781 4.131 1.00 0.41 C ATOM 896 C ARG A 58 -9.922 5.941 5.126 1.00 0.45 C ATOM 897 O ARG A 58 -10.784 6.819 5.120 1.00 0.65 O ATOM 898 CB ARG A 58 -11.447 4.387 3.746 1.00 0.55 C ATOM 899 CG ARG A 58 -11.966 5.068 2.475 1.00 0.64 C ATOM 900 CD ARG A 58 -12.108 6.580 2.642 1.00 1.54 C ATOM 901 NE ARG A 58 -12.803 7.186 1.498 1.00 1.98 N ATOM 902 CZ ARG A 58 -13.416 8.376 1.521 1.00 2.77 C ATOM 903 NH1 ARG A 58 -13.367 9.129 2.622 1.00 3.82 N ATOM 904 NH2 ARG A 58 -14.072 8.811 0.444 1.00 3.07 N ATOM 0 H ARG A 58 -8.452 3.396 4.093 1.00 0.38 H new ATOM 0 HA ARG A 58 -9.513 5.159 3.234 1.00 0.41 H new ATOM 0 HB2 ARG A 58 -11.493 3.306 3.610 1.00 0.55 H new ATOM 0 HB3 ARG A 58 -12.112 4.633 4.574 1.00 0.55 H new ATOM 0 HG2 ARG A 58 -11.285 4.859 1.650 1.00 0.64 H new ATOM 0 HG3 ARG A 58 -12.933 4.642 2.207 1.00 0.64 H new ATOM 0 HD2 ARG A 58 -12.657 6.796 3.558 1.00 1.54 H new ATOM 0 HD3 ARG A 58 -11.121 7.029 2.749 1.00 1.54 H new ATOM 0 HE ARG A 58 -12.820 6.662 0.623 1.00 1.98 H new ATOM 0 HH11 ARG A 58 -12.863 8.798 3.444 1.00 3.82 H new ATOM 0 HH12 ARG A 58 -13.834 10.036 2.641 1.00 3.82 H new ATOM 0 HH21 ARG A 58 -14.107 8.237 -0.398 1.00 3.07 H new ATOM 0 HH22 ARG A 58 -14.539 9.718 0.463 1.00 3.07 H new ATOM 918 N VAL A 59 -8.848 6.012 5.918 1.00 0.36 N ATOM 919 CA VAL A 59 -8.650 7.079 6.887 1.00 0.41 C ATOM 920 C VAL A 59 -7.234 7.593 6.816 1.00 0.37 C ATOM 921 O VAL A 59 -6.324 6.860 6.450 1.00 0.32 O ATOM 922 CB VAL A 59 -8.921 6.606 8.313 1.00 0.45 C ATOM 923 CG1 VAL A 59 -10.158 5.727 8.346 1.00 0.49 C ATOM 924 CG2 VAL A 59 -7.755 5.862 8.970 1.00 0.44 C ATOM 0 H VAL A 59 -8.093 5.326 5.900 1.00 0.36 H new ATOM 0 HA VAL A 59 -9.356 7.872 6.638 1.00 0.41 H new ATOM 0 HB VAL A 59 -9.070 7.515 8.895 1.00 0.45 H new ATOM 0 HG11 VAL A 59 -10.342 5.395 9.368 1.00 0.49 H new ATOM 0 HG12 VAL A 59 -11.017 6.295 7.989 1.00 0.49 H new ATOM 0 HG13 VAL A 59 -10.005 4.859 7.705 1.00 0.49 H new ATOM 0 HG21 VAL A 59 -8.037 5.564 9.980 1.00 0.44 H new ATOM 0 HG22 VAL A 59 -7.513 4.975 8.384 1.00 0.44 H new ATOM 0 HG23 VAL A 59 -6.885 6.517 9.015 1.00 0.44 H new ATOM 934 N ASP A 60 -7.026 8.836 7.206 1.00 0.40 N ATOM 935 CA ASP A 60 -5.714 9.419 7.209 1.00 0.38 C ATOM 936 C ASP A 60 -4.912 8.696 8.272 1.00 0.38 C ATOM 937 O ASP A 60 -5.295 8.681 9.440 1.00 0.47 O ATOM 938 CB ASP A 60 -5.774 10.922 7.509 1.00 0.46 C ATOM 939 CG ASP A 60 -6.836 11.682 6.699 1.00 0.55 C ATOM 940 OD1 ASP A 60 -8.036 11.372 6.884 1.00 1.76 O ATOM 941 OD2 ASP A 60 -6.448 12.520 5.853 1.00 1.77 O ATOM 0 H ASP A 60 -7.765 9.462 7.527 1.00 0.40 H new ATOM 0 HA ASP A 60 -5.250 9.313 6.228 1.00 0.38 H new ATOM 0 HB2 ASP A 60 -5.974 11.062 8.571 1.00 0.46 H new ATOM 0 HB3 ASP A 60 -4.797 11.361 7.308 1.00 0.46 H new ATOM 946 N ILE A 61 -3.817 8.069 7.856 1.00 0.36 N ATOM 947 CA ILE A 61 -2.977 7.266 8.713 1.00 0.44 C ATOM 948 C ILE A 61 -2.547 8.062 9.947 1.00 0.50 C ATOM 949 O ILE A 61 -2.438 7.507 11.035 1.00 0.63 O ATOM 950 CB ILE A 61 -1.797 6.741 7.892 1.00 0.51 C ATOM 951 CG1 ILE A 61 -2.309 6.024 6.629 1.00 0.60 C ATOM 952 CG2 ILE A 61 -0.993 5.757 8.732 1.00 0.62 C ATOM 953 CD1 ILE A 61 -2.054 6.864 5.379 1.00 0.62 C ATOM 0 H ILE A 61 -3.489 8.111 6.891 1.00 0.36 H new ATOM 0 HA ILE A 61 -3.529 6.406 9.092 1.00 0.44 H new ATOM 0 HB ILE A 61 -1.168 7.581 7.599 1.00 0.51 H new ATOM 0 HG12 ILE A 61 -1.814 5.058 6.529 1.00 0.60 H new ATOM 0 HG13 ILE A 61 -3.376 5.826 6.727 1.00 0.60 H new ATOM 0 HG21 ILE A 61 -0.152 5.382 8.148 1.00 0.62 H new ATOM 0 HG22 ILE A 61 -0.620 6.260 9.624 1.00 0.62 H new ATOM 0 HG23 ILE A 61 -1.631 4.923 9.026 1.00 0.62 H new ATOM 0 HD11 ILE A 61 -2.425 6.334 4.502 1.00 0.62 H new ATOM 0 HD12 ILE A 61 -2.571 7.819 5.471 1.00 0.62 H new ATOM 0 HD13 ILE A 61 -0.984 7.039 5.271 1.00 0.62 H new