USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 385 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 17 CYS SG : rot -158:sc= 1.27 USER MOD Set 1.2: A 40 HIS : +bothHN:sc= -0.152 K(o=1.1,f=-3.9) USER MOD Set 2.1: A 35 CYS SG : rot 157:sc= 1.15 USER MOD Set 2.2: A 37 HIS :FLIP no HD1:sc= -0.7 F(o=-0.47,f=0.46) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 1.42 K(o=1.4,f=-4.6!) USER MOD Single : A 46 GLN : amide:sc= 0.425 K(o=0.42,f=-0.14) USER MOD Single : A 50 THR OG1 : rot 90:sc= 0.781 USER MOD Single : A 51 ASN : amide:sc= -0.048 K(o=-0.048,f=-2.2!) USER MOD Single : A 52 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0189) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0.379 (180deg=0.379) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.932 5.454 -4.462 1.00 1.88 N ATOM 201 CA GLU A 15 -8.690 4.711 -4.347 1.00 1.57 C ATOM 202 C GLU A 15 -7.497 5.665 -4.216 1.00 1.50 C ATOM 203 O GLU A 15 -7.220 6.455 -5.116 1.00 1.57 O ATOM 204 CB GLU A 15 -8.538 3.819 -5.588 1.00 1.47 C ATOM 205 CG GLU A 15 -9.065 4.494 -6.863 1.00 2.32 C ATOM 206 CD GLU A 15 -8.531 3.803 -8.117 1.00 2.78 C ATOM 207 OE1 GLU A 15 -8.669 2.562 -8.188 1.00 2.57 O ATOM 208 OE2 GLU A 15 -7.977 4.524 -8.975 1.00 3.96 O ATOM 0 HA GLU A 15 -8.714 4.092 -3.450 1.00 1.57 H new ATOM 0 HB2 GLU A 15 -7.487 3.565 -5.723 1.00 1.47 H new ATOM 0 HB3 GLU A 15 -9.074 2.884 -5.427 1.00 1.47 H new ATOM 0 HG2 GLU A 15 -10.155 4.468 -6.867 1.00 2.32 H new ATOM 0 HG3 GLU A 15 -8.771 5.543 -6.870 1.00 2.32 H new ATOM 215 N LYS A 16 -6.740 5.569 -3.119 1.00 1.46 N ATOM 216 CA LYS A 16 -5.446 6.232 -3.012 1.00 1.48 C ATOM 217 C LYS A 16 -4.454 5.334 -2.284 1.00 1.36 C ATOM 218 O LYS A 16 -4.835 4.534 -1.434 1.00 1.52 O ATOM 219 CB LYS A 16 -5.552 7.603 -2.330 1.00 1.72 C ATOM 220 CG LYS A 16 -6.205 7.535 -0.961 1.00 1.40 C ATOM 221 CD LYS A 16 -5.961 8.829 -0.182 1.00 1.39 C ATOM 222 CE LYS A 16 -6.703 9.987 -0.855 1.00 1.53 C ATOM 223 NZ LYS A 16 -6.780 11.179 0.013 1.00 1.93 N ATOM 0 H LYS A 16 -7.006 5.035 -2.292 1.00 1.46 H new ATOM 0 HA LYS A 16 -5.082 6.412 -4.024 1.00 1.48 H new ATOM 0 HB2 LYS A 16 -4.555 8.031 -2.230 1.00 1.72 H new ATOM 0 HB3 LYS A 16 -6.125 8.276 -2.967 1.00 1.72 H new ATOM 0 HG2 LYS A 16 -7.276 7.367 -1.071 1.00 1.40 H new ATOM 0 HG3 LYS A 16 -5.806 6.688 -0.403 1.00 1.40 H new ATOM 0 HD2 LYS A 16 -6.303 8.715 0.847 1.00 1.39 H new ATOM 0 HD3 LYS A 16 -4.893 9.044 -0.141 1.00 1.39 H new ATOM 0 HE2 LYS A 16 -6.198 10.249 -1.785 1.00 1.53 H new ATOM 0 HE3 LYS A 16 -7.711 9.666 -1.119 1.00 1.53 H new ATOM 0 HZ1 LYS A 16 -7.290 11.937 -0.483 1.00 1.93 H new ATOM 0 HZ2 LYS A 16 -7.285 10.938 0.890 1.00 1.93 H new ATOM 0 HZ3 LYS A 16 -5.819 11.502 0.245 1.00 1.93 H new ATOM 237 N CYS A 17 -3.175 5.500 -2.611 1.00 1.12 N ATOM 238 CA CYS A 17 -2.050 4.965 -1.874 1.00 0.95 C ATOM 239 C CYS A 17 -1.968 5.714 -0.547 1.00 1.06 C ATOM 240 O CYS A 17 -1.963 6.946 -0.532 1.00 1.26 O ATOM 241 CB CYS A 17 -0.798 5.297 -2.689 1.00 0.74 C ATOM 242 SG CYS A 17 0.704 4.583 -1.972 1.00 0.65 S ATOM 0 H CYS A 17 -2.890 6.034 -3.432 1.00 1.12 H new ATOM 0 HA CYS A 17 -2.144 3.893 -1.703 1.00 0.95 H new ATOM 0 HB2 CYS A 17 -0.922 4.928 -3.707 1.00 0.74 H new ATOM 0 HB3 CYS A 17 -0.687 6.379 -2.754 1.00 0.74 H new ATOM 0 HG CYS A 17 1.742 5.244 -2.392 1.00 0.65 H new ATOM 247 N THR A 18 -1.835 4.986 0.560 1.00 0.99 N ATOM 248 CA THR A 18 -1.705 5.602 1.873 1.00 1.08 C ATOM 249 C THR A 18 -0.259 6.004 2.181 1.00 0.94 C ATOM 250 O THR A 18 -0.055 6.816 3.075 1.00 1.04 O ATOM 251 CB THR A 18 -2.325 4.706 2.951 1.00 1.24 C ATOM 252 OG1 THR A 18 -2.262 5.284 4.238 1.00 1.04 O ATOM 253 CG2 THR A 18 -1.648 3.346 3.002 1.00 1.58 C ATOM 0 H THR A 18 -1.815 3.966 0.570 1.00 0.99 H new ATOM 0 HA THR A 18 -2.268 6.535 1.870 1.00 1.08 H new ATOM 0 HB THR A 18 -3.371 4.590 2.668 1.00 1.24 H new ATOM 0 HG1 THR A 18 -2.671 4.677 4.890 1.00 1.04 H new ATOM 0 HG21 THR A 18 -2.113 2.737 3.777 1.00 1.58 H new ATOM 0 HG22 THR A 18 -1.755 2.850 2.038 1.00 1.58 H new ATOM 0 HG23 THR A 18 -0.589 3.475 3.228 1.00 1.58 H new ATOM 261 N ILE A 19 0.741 5.462 1.477 1.00 0.78 N ATOM 262 CA ILE A 19 2.139 5.786 1.714 1.00 0.73 C ATOM 263 C ILE A 19 2.478 7.107 1.024 1.00 0.73 C ATOM 264 O ILE A 19 2.976 8.024 1.667 1.00 0.84 O ATOM 265 CB ILE A 19 2.998 4.608 1.234 1.00 0.57 C ATOM 266 CG1 ILE A 19 2.889 3.460 2.247 1.00 0.66 C ATOM 267 CG2 ILE A 19 4.471 4.981 1.077 1.00 0.58 C ATOM 268 CD1 ILE A 19 3.100 2.123 1.549 1.00 0.59 C ATOM 0 H ILE A 19 0.596 4.786 0.727 1.00 0.78 H new ATOM 0 HA ILE A 19 2.345 5.930 2.775 1.00 0.73 H new ATOM 0 HB ILE A 19 2.622 4.311 0.255 1.00 0.57 H new ATOM 0 HG12 ILE A 19 3.631 3.589 3.035 1.00 0.66 H new ATOM 0 HG13 ILE A 19 1.910 3.479 2.725 1.00 0.66 H new ATOM 0 HG21 ILE A 19 5.032 4.111 0.736 1.00 0.58 H new ATOM 0 HG22 ILE A 19 4.567 5.784 0.347 1.00 0.58 H new ATOM 0 HG23 ILE A 19 4.866 5.314 2.037 1.00 0.58 H new ATOM 0 HD11 ILE A 19 3.021 1.316 2.277 1.00 0.59 H new ATOM 0 HD12 ILE A 19 2.341 1.992 0.777 1.00 0.59 H new ATOM 0 HD13 ILE A 19 4.089 2.103 1.092 1.00 0.59 H new ATOM 280 N CYS A 20 2.195 7.220 -0.280 1.00 0.67 N ATOM 281 CA CYS A 20 2.437 8.466 -1.005 1.00 0.72 C ATOM 282 C CYS A 20 1.333 9.487 -0.697 1.00 0.77 C ATOM 283 O CYS A 20 1.425 10.620 -1.157 1.00 0.81 O ATOM 284 CB CYS A 20 2.425 8.250 -2.529 1.00 0.85 C ATOM 285 SG CYS A 20 3.416 6.838 -3.083 1.00 1.37 S ATOM 0 H CYS A 20 1.802 6.469 -0.847 1.00 0.67 H new ATOM 0 HA CYS A 20 3.415 8.825 -0.684 1.00 0.72 H new ATOM 0 HB2 CYS A 20 1.395 8.109 -2.857 1.00 0.85 H new ATOM 0 HB3 CYS A 20 2.794 9.153 -3.016 1.00 0.85 H new ATOM 290 N LEU A 21 0.263 9.071 -0.005 1.00 0.86 N ATOM 291 CA LEU A 21 -0.962 9.831 0.205 1.00 1.00 C ATOM 292 C LEU A 21 -1.406 10.521 -1.083 1.00 1.06 C ATOM 293 O LEU A 21 -1.544 11.741 -1.145 1.00 1.33 O ATOM 294 CB LEU A 21 -0.795 10.791 1.391 1.00 1.06 C ATOM 295 CG LEU A 21 -0.598 10.028 2.710 1.00 1.11 C ATOM 296 CD1 LEU A 21 -0.145 10.989 3.803 1.00 1.20 C ATOM 297 CD2 LEU A 21 -1.894 9.351 3.171 1.00 1.27 C ATOM 0 H LEU A 21 0.234 8.154 0.440 1.00 0.86 H new ATOM 0 HA LEU A 21 -1.771 9.149 0.469 1.00 1.00 H new ATOM 0 HB2 LEU A 21 0.061 11.443 1.215 1.00 1.06 H new ATOM 0 HB3 LEU A 21 -1.673 11.432 1.468 1.00 1.06 H new ATOM 0 HG LEU A 21 0.157 9.263 2.532 1.00 1.11 H new ATOM 0 HD11 LEU A 21 -0.007 10.441 4.735 1.00 1.20 H new ATOM 0 HD12 LEU A 21 0.798 11.453 3.512 1.00 1.20 H new ATOM 0 HD13 LEU A 21 -0.901 11.762 3.944 1.00 1.20 H new ATOM 0 HD21 LEU A 21 -1.715 8.821 4.107 1.00 1.27 H new ATOM 0 HD22 LEU A 21 -2.665 10.106 3.323 1.00 1.27 H new ATOM 0 HD23 LEU A 21 -2.225 8.643 2.411 1.00 1.27 H new ATOM 309 N SER A 22 -1.655 9.722 -2.122 1.00 0.99 N ATOM 310 CA SER A 22 -1.986 10.234 -3.442 1.00 1.04 C ATOM 311 C SER A 22 -2.915 9.237 -4.127 1.00 1.10 C ATOM 312 O SER A 22 -2.769 8.034 -3.920 1.00 1.11 O ATOM 313 CB SER A 22 -0.689 10.429 -4.234 1.00 0.95 C ATOM 314 OG SER A 22 -0.911 11.288 -5.330 1.00 2.04 O ATOM 0 H SER A 22 -1.632 8.704 -2.067 1.00 0.99 H new ATOM 0 HA SER A 22 -2.495 11.196 -3.378 1.00 1.04 H new ATOM 0 HB2 SER A 22 0.082 10.846 -3.586 1.00 0.95 H new ATOM 0 HB3 SER A 22 -0.322 9.465 -4.587 1.00 0.95 H new ATOM 0 HG SER A 22 -0.075 11.406 -5.827 1.00 2.04 H new ATOM 320 N ILE A 23 -3.892 9.731 -4.890 1.00 1.16 N ATOM 321 CA ILE A 23 -4.885 8.937 -5.593 1.00 1.19 C ATOM 322 C ILE A 23 -4.165 8.051 -6.614 1.00 1.09 C ATOM 323 O ILE A 23 -3.048 8.356 -7.033 1.00 1.04 O ATOM 324 CB ILE A 23 -5.874 9.912 -6.264 1.00 1.36 C ATOM 325 CG1 ILE A 23 -6.749 10.652 -5.231 1.00 1.54 C ATOM 326 CG2 ILE A 23 -6.751 9.247 -7.325 1.00 1.41 C ATOM 327 CD1 ILE A 23 -7.969 9.852 -4.759 1.00 2.20 C ATOM 0 H ILE A 23 -4.012 10.733 -5.037 1.00 1.16 H new ATOM 0 HA ILE A 23 -5.442 8.284 -4.921 1.00 1.19 H new ATOM 0 HB ILE A 23 -5.251 10.645 -6.776 1.00 1.36 H new ATOM 0 HG12 ILE A 23 -6.136 10.905 -4.366 1.00 1.54 H new ATOM 0 HG13 ILE A 23 -7.090 11.592 -5.666 1.00 1.54 H new ATOM 0 HG21 ILE A 23 -7.424 9.988 -7.758 1.00 1.41 H new ATOM 0 HG22 ILE A 23 -6.120 8.828 -8.109 1.00 1.41 H new ATOM 0 HG23 ILE A 23 -7.336 8.450 -6.866 1.00 1.41 H new ATOM 0 HD11 ILE A 23 -8.532 10.441 -4.035 1.00 2.20 H new ATOM 0 HD12 ILE A 23 -8.606 9.622 -5.613 1.00 2.20 H new ATOM 0 HD13 ILE A 23 -7.638 8.924 -4.293 1.00 2.20 H new ATOM 339 N LEU A 24 -4.809 6.951 -6.995 1.00 1.11 N ATOM 340 CA LEU A 24 -4.304 5.984 -7.956 1.00 1.03 C ATOM 341 C LEU A 24 -4.983 6.224 -9.310 1.00 1.15 C ATOM 342 O LEU A 24 -5.384 7.343 -9.615 1.00 1.31 O ATOM 343 CB LEU A 24 -4.599 4.595 -7.369 1.00 0.99 C ATOM 344 CG LEU A 24 -3.913 4.404 -6.012 1.00 0.95 C ATOM 345 CD1 LEU A 24 -4.569 3.267 -5.251 1.00 0.96 C ATOM 346 CD2 LEU A 24 -2.431 4.150 -6.203 1.00 0.84 C ATOM 0 H LEU A 24 -5.728 6.703 -6.629 1.00 1.11 H new ATOM 0 HA LEU A 24 -3.232 6.074 -8.131 1.00 1.03 H new ATOM 0 HB2 LEU A 24 -5.676 4.468 -7.255 1.00 0.99 H new ATOM 0 HB3 LEU A 24 -4.258 3.826 -8.062 1.00 0.99 H new ATOM 0 HG LEU A 24 -4.026 5.316 -5.425 1.00 0.95 H new ATOM 0 HD11 LEU A 24 -4.074 3.140 -4.288 1.00 0.96 H new ATOM 0 HD12 LEU A 24 -5.622 3.497 -5.090 1.00 0.96 H new ATOM 0 HD13 LEU A 24 -4.483 2.346 -5.828 1.00 0.96 H new ATOM 0 HD21 LEU A 24 -1.957 4.016 -5.231 1.00 0.84 H new ATOM 0 HD22 LEU A 24 -2.290 3.251 -6.802 1.00 0.84 H new ATOM 0 HD23 LEU A 24 -1.979 5.000 -6.713 1.00 0.84 H new ATOM 358 N GLU A 25 -5.130 5.192 -10.133 1.00 1.11 N ATOM 359 CA GLU A 25 -6.079 5.192 -11.232 1.00 1.18 C ATOM 360 C GLU A 25 -6.523 3.755 -11.528 1.00 1.11 C ATOM 361 O GLU A 25 -5.955 2.795 -11.000 1.00 1.08 O ATOM 362 CB GLU A 25 -5.483 5.878 -12.472 1.00 1.24 C ATOM 363 CG GLU A 25 -4.403 5.061 -13.200 1.00 1.27 C ATOM 364 CD GLU A 25 -3.852 5.773 -14.442 1.00 1.43 C ATOM 365 OE1 GLU A 25 -2.909 5.215 -15.050 1.00 2.33 O ATOM 366 OE2 GLU A 25 -4.379 6.854 -14.793 1.00 1.66 O ATOM 0 H GLU A 25 -4.591 4.330 -10.054 1.00 1.11 H new ATOM 0 HA GLU A 25 -6.960 5.768 -10.947 1.00 1.18 H new ATOM 0 HB2 GLU A 25 -6.289 6.096 -13.173 1.00 1.24 H new ATOM 0 HB3 GLU A 25 -5.055 6.834 -12.171 1.00 1.24 H new ATOM 0 HG2 GLU A 25 -3.583 4.856 -12.511 1.00 1.27 H new ATOM 0 HG3 GLU A 25 -4.820 4.098 -13.494 1.00 1.27 H new ATOM 373 N GLU A 26 -7.511 3.605 -12.416 1.00 1.17 N ATOM 374 CA GLU A 26 -8.055 2.309 -12.794 1.00 1.11 C ATOM 375 C GLU A 26 -6.954 1.413 -13.367 1.00 0.97 C ATOM 376 O GLU A 26 -6.480 1.630 -14.480 1.00 1.28 O ATOM 377 CB GLU A 26 -9.194 2.506 -13.807 1.00 1.50 C ATOM 378 CG GLU A 26 -9.784 1.177 -14.314 1.00 1.55 C ATOM 379 CD GLU A 26 -11.261 1.011 -13.953 1.00 1.64 C ATOM 380 OE1 GLU A 26 -12.103 1.541 -14.711 1.00 2.77 O ATOM 381 OE2 GLU A 26 -11.526 0.334 -12.935 1.00 2.00 O ATOM 0 H GLU A 26 -7.955 4.390 -12.893 1.00 1.17 H new ATOM 0 HA GLU A 26 -8.457 1.814 -11.910 1.00 1.11 H new ATOM 0 HB2 GLU A 26 -9.986 3.096 -13.345 1.00 1.50 H new ATOM 0 HB3 GLU A 26 -8.823 3.080 -14.656 1.00 1.50 H new ATOM 0 HG2 GLU A 26 -9.671 1.123 -15.397 1.00 1.55 H new ATOM 0 HG3 GLU A 26 -9.216 0.348 -13.893 1.00 1.55 H new ATOM 388 N GLY A 27 -6.577 0.373 -12.622 1.00 0.97 N ATOM 389 CA GLY A 27 -5.636 -0.627 -13.097 1.00 1.28 C ATOM 390 C GLY A 27 -4.184 -0.194 -12.916 1.00 1.16 C ATOM 391 O GLY A 27 -3.303 -0.757 -13.561 1.00 1.47 O ATOM 0 H GLY A 27 -6.918 0.206 -11.675 1.00 0.97 H new ATOM 0 HA2 GLY A 27 -5.803 -1.562 -12.562 1.00 1.28 H new ATOM 0 HA3 GLY A 27 -5.824 -0.826 -14.152 1.00 1.28 H new ATOM 395 N GLU A 28 -3.916 0.782 -12.045 1.00 0.88 N ATOM 396 CA GLU A 28 -2.556 1.203 -11.760 1.00 0.78 C ATOM 397 C GLU A 28 -1.804 0.089 -11.026 1.00 0.71 C ATOM 398 O GLU A 28 -2.393 -0.837 -10.466 1.00 0.79 O ATOM 399 CB GLU A 28 -2.576 2.490 -10.918 1.00 0.73 C ATOM 400 CG GLU A 28 -1.332 3.362 -11.150 1.00 0.98 C ATOM 401 CD GLU A 28 -1.313 4.621 -10.281 1.00 1.35 C ATOM 402 OE1 GLU A 28 -1.673 4.512 -9.091 1.00 2.21 O ATOM 403 OE2 GLU A 28 -0.826 5.668 -10.756 1.00 2.26 O ATOM 0 H GLU A 28 -4.631 1.293 -11.527 1.00 0.88 H new ATOM 0 HA GLU A 28 -2.038 1.407 -12.697 1.00 0.78 H new ATOM 0 HB2 GLU A 28 -3.470 3.065 -11.160 1.00 0.73 H new ATOM 0 HB3 GLU A 28 -2.641 2.229 -9.862 1.00 0.73 H new ATOM 0 HG2 GLU A 28 -0.439 2.772 -10.945 1.00 0.98 H new ATOM 0 HG3 GLU A 28 -1.289 3.651 -12.200 1.00 0.98 H new ATOM 410 N ASP A 29 -0.483 0.208 -10.990 1.00 0.69 N ATOM 411 CA ASP A 29 0.404 -0.650 -10.220 1.00 0.68 C ATOM 412 C ASP A 29 0.087 -0.547 -8.731 1.00 0.65 C ATOM 413 O ASP A 29 0.589 0.331 -8.022 1.00 0.69 O ATOM 414 CB ASP A 29 1.848 -0.217 -10.428 1.00 0.82 C ATOM 415 CG ASP A 29 2.428 -0.677 -11.755 1.00 1.52 C ATOM 416 OD1 ASP A 29 2.156 0.000 -12.768 1.00 2.12 O ATOM 417 OD2 ASP A 29 3.148 -1.703 -11.716 1.00 2.68 O ATOM 0 H ASP A 29 0.015 0.928 -11.513 1.00 0.69 H new ATOM 0 HA ASP A 29 0.261 -1.676 -10.558 1.00 0.68 H new ATOM 0 HB2 ASP A 29 1.906 0.870 -10.371 1.00 0.82 H new ATOM 0 HB3 ASP A 29 2.459 -0.611 -9.616 1.00 0.82 H new ATOM 422 N VAL A 30 -0.689 -1.498 -8.235 1.00 0.66 N ATOM 423 CA VAL A 30 -1.050 -1.610 -6.838 1.00 0.69 C ATOM 424 C VAL A 30 -0.913 -3.073 -6.450 1.00 0.76 C ATOM 425 O VAL A 30 -1.074 -3.971 -7.276 1.00 1.18 O ATOM 426 CB VAL A 30 -2.454 -1.035 -6.568 1.00 0.71 C ATOM 427 CG1 VAL A 30 -2.511 0.437 -6.980 1.00 0.65 C ATOM 428 CG2 VAL A 30 -3.580 -1.791 -7.285 1.00 0.82 C ATOM 0 H VAL A 30 -1.095 -2.233 -8.814 1.00 0.66 H new ATOM 0 HA VAL A 30 -0.384 -1.013 -6.215 1.00 0.69 H new ATOM 0 HB VAL A 30 -2.618 -1.148 -5.496 1.00 0.71 H new ATOM 0 HG11 VAL A 30 -3.508 0.831 -6.784 1.00 0.65 H new ATOM 0 HG12 VAL A 30 -1.778 1.004 -6.407 1.00 0.65 H new ATOM 0 HG13 VAL A 30 -2.288 0.526 -8.043 1.00 0.65 H new ATOM 0 HG21 VAL A 30 -4.538 -1.328 -7.047 1.00 0.82 H new ATOM 0 HG22 VAL A 30 -3.416 -1.752 -8.362 1.00 0.82 H new ATOM 0 HG23 VAL A 30 -3.587 -2.830 -6.956 1.00 0.82 H new ATOM 438 N ARG A 31 -0.585 -3.314 -5.188 1.00 0.54 N ATOM 439 CA ARG A 31 -0.392 -4.631 -4.621 1.00 0.52 C ATOM 440 C ARG A 31 -1.300 -4.719 -3.405 1.00 0.51 C ATOM 441 O ARG A 31 -1.806 -3.703 -2.922 1.00 0.61 O ATOM 442 CB ARG A 31 1.087 -4.807 -4.238 1.00 0.57 C ATOM 443 CG ARG A 31 1.940 -5.273 -5.424 1.00 0.84 C ATOM 444 CD ARG A 31 1.972 -6.805 -5.516 1.00 1.47 C ATOM 445 NE ARG A 31 3.079 -7.387 -4.733 1.00 1.54 N ATOM 446 CZ ARG A 31 4.337 -7.539 -5.176 1.00 2.08 C ATOM 447 NH1 ARG A 31 5.263 -8.116 -4.408 1.00 2.92 N ATOM 448 NH2 ARG A 31 4.678 -7.114 -6.390 1.00 3.41 N ATOM 0 H ARG A 31 -0.442 -2.566 -4.510 1.00 0.54 H new ATOM 0 HA ARG A 31 -0.640 -5.424 -5.327 1.00 0.52 H new ATOM 0 HB2 ARG A 31 1.478 -3.862 -3.860 1.00 0.57 H new ATOM 0 HB3 ARG A 31 1.167 -5.532 -3.428 1.00 0.57 H new ATOM 0 HG2 ARG A 31 1.539 -4.859 -6.349 1.00 0.84 H new ATOM 0 HG3 ARG A 31 2.955 -4.891 -5.318 1.00 0.84 H new ATOM 0 HD2 ARG A 31 1.025 -7.209 -5.158 1.00 1.47 H new ATOM 0 HD3 ARG A 31 2.072 -7.103 -6.560 1.00 1.47 H new ATOM 0 HE ARG A 31 2.873 -7.697 -3.783 1.00 1.54 H new ATOM 0 HH11 ARG A 31 5.018 -8.446 -3.475 1.00 2.92 H new ATOM 0 HH12 ARG A 31 6.216 -8.227 -4.754 1.00 2.92 H new ATOM 0 HH21 ARG A 31 3.982 -6.670 -6.989 1.00 3.41 H new ATOM 0 HH22 ARG A 31 5.635 -7.232 -6.721 1.00 3.41 H new ATOM 462 N ARG A 32 -1.484 -5.934 -2.894 1.00 0.58 N ATOM 463 CA ARG A 32 -2.359 -6.204 -1.770 1.00 0.62 C ATOM 464 C ARG A 32 -1.538 -6.933 -0.723 1.00 0.59 C ATOM 465 O ARG A 32 -0.697 -7.756 -1.075 1.00 0.78 O ATOM 466 CB ARG A 32 -3.555 -7.041 -2.257 1.00 0.79 C ATOM 467 CG ARG A 32 -4.360 -7.677 -1.116 1.00 1.37 C ATOM 468 CD ARG A 32 -4.947 -6.622 -0.173 1.00 0.76 C ATOM 469 NE ARG A 32 -6.298 -6.209 -0.575 1.00 1.28 N ATOM 470 CZ ARG A 32 -7.414 -6.907 -0.324 1.00 1.70 C ATOM 471 NH1 ARG A 32 -8.595 -6.459 -0.750 1.00 2.19 N ATOM 472 NH2 ARG A 32 -7.344 -8.057 0.351 1.00 2.69 N ATOM 0 H ARG A 32 -1.020 -6.766 -3.258 1.00 0.58 H new ATOM 0 HA ARG A 32 -2.760 -5.290 -1.332 1.00 0.62 H new ATOM 0 HB2 ARG A 32 -4.216 -6.407 -2.848 1.00 0.79 H new ATOM 0 HB3 ARG A 32 -3.193 -7.828 -2.918 1.00 0.79 H new ATOM 0 HG2 ARG A 32 -5.167 -8.280 -1.533 1.00 1.37 H new ATOM 0 HG3 ARG A 32 -3.717 -8.352 -0.551 1.00 1.37 H new ATOM 0 HD2 ARG A 32 -4.977 -7.020 0.841 1.00 0.76 H new ATOM 0 HD3 ARG A 32 -4.293 -5.750 -0.154 1.00 0.76 H new ATOM 0 HE ARG A 32 -6.393 -5.329 -1.081 1.00 1.28 H new ATOM 0 HH11 ARG A 32 -8.651 -5.583 -1.269 1.00 2.19 H new ATOM 0 HH12 ARG A 32 -9.443 -6.993 -0.557 1.00 2.19 H new ATOM 0 HH21 ARG A 32 -6.441 -8.404 0.675 1.00 2.69 H new ATOM 0 HH22 ARG A 32 -8.193 -8.589 0.542 1.00 2.69 H new ATOM 486 N LEU A 33 -1.792 -6.637 0.552 1.00 0.56 N ATOM 487 CA LEU A 33 -1.130 -7.258 1.688 1.00 0.53 C ATOM 488 C LEU A 33 -2.187 -7.989 2.512 1.00 0.55 C ATOM 489 O LEU A 33 -3.379 -7.726 2.345 1.00 0.60 O ATOM 490 CB LEU A 33 -0.344 -6.226 2.529 1.00 0.60 C ATOM 491 CG LEU A 33 -0.397 -4.774 2.039 1.00 0.59 C ATOM 492 CD1 LEU A 33 0.121 -3.836 3.128 1.00 0.72 C ATOM 493 CD2 LEU A 33 0.509 -4.546 0.822 1.00 1.13 C ATOM 0 H LEU A 33 -2.484 -5.939 0.825 1.00 0.56 H new ATOM 0 HA LEU A 33 -0.387 -7.974 1.336 1.00 0.53 H new ATOM 0 HB2 LEU A 33 -0.722 -6.257 3.551 1.00 0.60 H new ATOM 0 HB3 LEU A 33 0.700 -6.538 2.566 1.00 0.60 H new ATOM 0 HG LEU A 33 -1.437 -4.575 1.781 1.00 0.59 H new ATOM 0 HD11 LEU A 33 0.080 -2.807 2.771 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -0.498 -3.936 4.019 1.00 0.72 H new ATOM 0 HD13 LEU A 33 1.152 -4.095 3.371 1.00 0.72 H new ATOM 0 HD21 LEU A 33 0.441 -3.504 0.508 1.00 1.13 H new ATOM 0 HD22 LEU A 33 1.540 -4.778 1.088 1.00 1.13 H new ATOM 0 HD23 LEU A 33 0.190 -5.193 0.005 1.00 1.13 H new ATOM 505 N PRO A 34 -1.777 -8.897 3.408 1.00 0.56 N ATOM 506 CA PRO A 34 -2.701 -9.742 4.147 1.00 0.64 C ATOM 507 C PRO A 34 -3.670 -8.909 4.977 1.00 0.61 C ATOM 508 O PRO A 34 -4.850 -9.236 5.060 1.00 0.66 O ATOM 509 CB PRO A 34 -1.843 -10.676 5.002 1.00 0.75 C ATOM 510 CG PRO A 34 -0.470 -10.009 5.052 1.00 0.64 C ATOM 511 CD PRO A 34 -0.400 -9.136 3.801 1.00 0.54 C ATOM 0 HA PRO A 34 -3.332 -10.325 3.476 1.00 0.64 H new ATOM 0 HB2 PRO A 34 -2.262 -10.794 6.001 1.00 0.75 H new ATOM 0 HB3 PRO A 34 -1.783 -11.671 4.562 1.00 0.75 H new ATOM 0 HG2 PRO A 34 -0.356 -9.411 5.956 1.00 0.64 H new ATOM 0 HG3 PRO A 34 0.328 -10.752 5.059 1.00 0.64 H new ATOM 0 HD2 PRO A 34 0.116 -8.198 4.007 1.00 0.54 H new ATOM 0 HD3 PRO A 34 0.153 -9.636 3.006 1.00 0.54 H new ATOM 519 N CYS A 35 -3.202 -7.791 5.535 1.00 0.66 N ATOM 520 CA CYS A 35 -4.022 -6.863 6.297 1.00 0.74 C ATOM 521 C CYS A 35 -4.843 -5.936 5.380 1.00 0.75 C ATOM 522 O CYS A 35 -5.033 -4.765 5.710 1.00 1.15 O ATOM 523 CB CYS A 35 -3.059 -6.041 7.158 1.00 0.96 C ATOM 524 SG CYS A 35 -1.908 -5.148 6.080 1.00 2.12 S ATOM 0 H CYS A 35 -2.225 -7.505 5.466 1.00 0.66 H new ATOM 0 HA CYS A 35 -4.743 -7.409 6.905 1.00 0.74 H new ATOM 0 HB2 CYS A 35 -3.616 -5.338 7.777 1.00 0.96 H new ATOM 0 HB3 CYS A 35 -2.509 -6.695 7.835 1.00 0.96 H new ATOM 0 HG CYS A 35 -1.429 -4.119 6.714 1.00 2.12 H new ATOM 529 N MET A 36 -5.342 -6.458 4.253 1.00 0.63 N ATOM 530 CA MET A 36 -6.292 -5.836 3.338 1.00 0.67 C ATOM 531 C MET A 36 -5.990 -4.371 3.059 1.00 0.70 C ATOM 532 O MET A 36 -6.871 -3.516 3.060 1.00 1.04 O ATOM 533 CB MET A 36 -7.736 -6.084 3.801 1.00 0.79 C ATOM 534 CG MET A 36 -8.031 -5.490 5.182 1.00 2.24 C ATOM 535 SD MET A 36 -9.743 -5.698 5.729 1.00 3.23 S ATOM 536 CE MET A 36 -9.581 -4.974 7.382 1.00 4.93 C ATOM 0 H MET A 36 -5.071 -7.390 3.940 1.00 0.63 H new ATOM 0 HA MET A 36 -6.175 -6.323 2.370 1.00 0.67 H new ATOM 0 HB2 MET A 36 -8.424 -5.655 3.072 1.00 0.79 H new ATOM 0 HB3 MET A 36 -7.925 -7.157 3.825 1.00 0.79 H new ATOM 0 HG2 MET A 36 -7.369 -5.954 5.913 1.00 2.24 H new ATOM 0 HG3 MET A 36 -7.793 -4.426 5.166 1.00 2.24 H new ATOM 0 HE1 MET A 36 -10.545 -5.008 7.890 1.00 4.93 H new ATOM 0 HE2 MET A 36 -8.847 -5.539 7.957 1.00 4.93 H new ATOM 0 HE3 MET A 36 -9.253 -3.938 7.295 1.00 4.93 H new ATOM 546 N HIS A 37 -4.733 -4.101 2.723 1.00 0.66 N ATOM 547 CA HIS A 37 -4.290 -2.766 2.389 1.00 0.67 C ATOM 548 C HIS A 37 -3.892 -2.761 0.914 1.00 0.58 C ATOM 549 O HIS A 37 -3.271 -3.714 0.443 1.00 0.89 O ATOM 550 CB HIS A 37 -3.157 -2.364 3.350 1.00 0.81 C ATOM 551 CG HIS A 37 -3.635 -1.541 4.529 1.00 0.96 C ATOM 552 ND1 HIS A 37 -4.423 -0.428 4.412 1.00 1.07 N flip ATOM 553 CD2 HIS A 37 -3.363 -1.755 5.890 1.00 1.14 C flip ATOM 554 CE1 HIS A 37 -4.662 0.025 5.689 1.00 1.27 C flip ATOM 555 NE2 HIS A 37 -4.027 -0.792 6.546 1.00 1.32 N flip ATOM 0 H HIS A 37 -3.998 -4.807 2.677 1.00 0.66 H new ATOM 0 HA HIS A 37 -5.073 -2.018 2.514 1.00 0.67 H new ATOM 0 HB2 HIS A 37 -2.667 -3.265 3.719 1.00 0.81 H new ATOM 0 HB3 HIS A 37 -2.407 -1.796 2.799 1.00 0.81 H new ATOM 0 HD2 HIS A 37 -2.748 -2.532 6.319 1.00 1.14 H new ATOM 0 HE1 HIS A 37 -5.256 0.887 5.956 1.00 1.27 H new ATOM 0 HE2 HIS A 37 -4.047 -0.693 7.561 1.00 1.32 H new ATOM 563 N LEU A 38 -4.287 -1.714 0.181 1.00 0.57 N ATOM 564 CA LEU A 38 -3.928 -1.498 -1.215 1.00 0.58 C ATOM 565 C LEU A 38 -2.885 -0.392 -1.209 1.00 0.59 C ATOM 566 O LEU A 38 -3.174 0.723 -0.781 1.00 0.75 O ATOM 567 CB LEU A 38 -5.184 -1.182 -2.060 1.00 0.79 C ATOM 568 CG LEU A 38 -5.043 -0.060 -3.117 1.00 1.35 C ATOM 569 CD1 LEU A 38 -5.992 -0.338 -4.285 1.00 1.68 C ATOM 570 CD2 LEU A 38 -5.383 1.327 -2.545 1.00 2.58 C ATOM 0 H LEU A 38 -4.882 -0.976 0.558 1.00 0.57 H new ATOM 0 HA LEU A 38 -3.506 -2.386 -1.686 1.00 0.58 H new ATOM 0 HB2 LEU A 38 -5.490 -2.095 -2.571 1.00 0.79 H new ATOM 0 HB3 LEU A 38 -5.992 -0.911 -1.381 1.00 0.79 H new ATOM 0 HG LEU A 38 -4.003 -0.055 -3.442 1.00 1.35 H new ATOM 0 HD11 LEU A 38 -5.893 0.452 -5.030 1.00 1.68 H new ATOM 0 HD12 LEU A 38 -5.741 -1.297 -4.738 1.00 1.68 H new ATOM 0 HD13 LEU A 38 -7.019 -0.367 -3.921 1.00 1.68 H new ATOM 0 HD21 LEU A 38 -5.269 2.080 -3.325 1.00 2.58 H new ATOM 0 HD22 LEU A 38 -6.412 1.330 -2.185 1.00 2.58 H new ATOM 0 HD23 LEU A 38 -4.709 1.555 -1.719 1.00 2.58 H new ATOM 582 N PHE A 39 -1.662 -0.717 -1.618 1.00 0.54 N ATOM 583 CA PHE A 39 -0.517 0.187 -1.636 1.00 0.59 C ATOM 584 C PHE A 39 -0.007 0.186 -3.087 1.00 0.53 C ATOM 585 O PHE A 39 -0.221 -0.799 -3.789 1.00 0.64 O ATOM 586 CB PHE A 39 0.568 -0.333 -0.664 1.00 0.67 C ATOM 587 CG PHE A 39 0.370 -0.217 0.853 1.00 0.83 C ATOM 588 CD1 PHE A 39 -0.816 0.246 1.452 1.00 1.55 C ATOM 589 CD2 PHE A 39 1.429 -0.591 1.701 1.00 2.11 C ATOM 590 CE1 PHE A 39 -0.949 0.301 2.852 1.00 1.61 C ATOM 591 CE2 PHE A 39 1.315 -0.512 3.102 1.00 2.31 C ATOM 592 CZ PHE A 39 0.116 -0.074 3.683 1.00 1.32 C ATOM 0 H PHE A 39 -1.433 -1.651 -1.958 1.00 0.54 H new ATOM 0 HA PHE A 39 -0.779 1.196 -1.317 1.00 0.59 H new ATOM 0 HB2 PHE A 39 0.724 -1.388 -0.889 1.00 0.67 H new ATOM 0 HB3 PHE A 39 1.495 0.185 -0.909 1.00 0.67 H new ATOM 0 HD1 PHE A 39 -1.638 0.564 0.827 1.00 1.55 H new ATOM 0 HD2 PHE A 39 2.351 -0.947 1.267 1.00 2.11 H new ATOM 0 HE1 PHE A 39 -1.878 0.635 3.289 1.00 1.61 H new ATOM 0 HE2 PHE A 39 2.150 -0.788 3.729 1.00 2.31 H new ATOM 0 HZ PHE A 39 0.014 -0.026 4.757 1.00 1.32 H new ATOM 602 N HIS A 40 0.664 1.241 -3.569 1.00 0.47 N ATOM 603 CA HIS A 40 1.312 1.159 -4.888 1.00 0.45 C ATOM 604 C HIS A 40 2.334 0.031 -4.887 1.00 0.46 C ATOM 605 O HIS A 40 2.875 -0.300 -3.839 1.00 0.55 O ATOM 606 CB HIS A 40 2.123 2.414 -5.224 1.00 0.46 C ATOM 607 CG HIS A 40 1.402 3.570 -5.843 1.00 0.44 C ATOM 608 ND1 HIS A 40 1.382 4.838 -5.287 1.00 0.51 N ATOM 609 CD2 HIS A 40 0.825 3.596 -7.076 1.00 0.50 C ATOM 610 CE1 HIS A 40 0.764 5.623 -6.187 1.00 0.62 C ATOM 611 NE2 HIS A 40 0.425 4.899 -7.275 1.00 0.60 N ATOM 0 H HIS A 40 0.772 2.133 -3.086 1.00 0.47 H new ATOM 0 HA HIS A 40 0.505 1.017 -5.607 1.00 0.45 H new ATOM 0 HB2 HIS A 40 2.591 2.766 -4.304 1.00 0.46 H new ATOM 0 HB3 HIS A 40 2.927 2.121 -5.899 1.00 0.46 H new ATOM 0 HD1 HIS A 40 1.758 5.119 -4.382 1.00 0.51 H new ATOM 0 HD2 HIS A 40 0.706 2.766 -7.757 1.00 0.50 H new ATOM 0 HE1 HIS A 40 0.568 6.677 -6.058 1.00 0.62 H new ATOM 0 HE2 HIS A 40 -0.048 5.257 -8.105 1.00 0.60 H new ATOM 619 N GLN A 41 2.698 -0.458 -6.070 1.00 0.43 N ATOM 620 CA GLN A 41 3.803 -1.389 -6.243 1.00 0.43 C ATOM 621 C GLN A 41 5.136 -0.747 -5.830 1.00 0.52 C ATOM 622 O GLN A 41 5.911 -1.351 -5.095 1.00 1.06 O ATOM 623 CB GLN A 41 3.796 -1.860 -7.702 1.00 0.47 C ATOM 624 CG GLN A 41 4.618 -3.128 -7.951 1.00 1.02 C ATOM 625 CD GLN A 41 3.800 -4.175 -8.706 1.00 0.94 C ATOM 626 OE1 GLN A 41 3.522 -5.247 -8.172 1.00 2.26 O ATOM 627 NE2 GLN A 41 3.373 -3.899 -9.930 1.00 1.38 N ATOM 0 H GLN A 41 2.228 -0.215 -6.942 1.00 0.43 H new ATOM 0 HA GLN A 41 3.683 -2.255 -5.592 1.00 0.43 H new ATOM 0 HB2 GLN A 41 2.766 -2.041 -8.010 1.00 0.47 H new ATOM 0 HB3 GLN A 41 4.182 -1.060 -8.333 1.00 0.47 H new ATOM 0 HG2 GLN A 41 5.512 -2.879 -8.523 1.00 1.02 H new ATOM 0 HG3 GLN A 41 4.953 -3.541 -6.999 1.00 1.02 H new ATOM 0 HE21 GLN A 41 3.610 -3.007 -10.363 1.00 1.38 H new ATOM 0 HE22 GLN A 41 2.808 -4.579 -10.438 1.00 1.38 H new ATOM 636 N VAL A 42 5.420 0.479 -6.282 1.00 0.45 N ATOM 637 CA VAL A 42 6.660 1.158 -5.907 1.00 0.45 C ATOM 638 C VAL A 42 6.658 1.470 -4.411 1.00 0.44 C ATOM 639 O VAL A 42 7.599 1.118 -3.707 1.00 0.41 O ATOM 640 CB VAL A 42 6.879 2.421 -6.758 1.00 0.52 C ATOM 641 CG1 VAL A 42 8.154 3.164 -6.341 1.00 0.75 C ATOM 642 CG2 VAL A 42 7.012 2.033 -8.235 1.00 0.65 C ATOM 0 H VAL A 42 4.813 1.015 -6.902 1.00 0.45 H new ATOM 0 HA VAL A 42 7.499 0.492 -6.108 1.00 0.45 H new ATOM 0 HB VAL A 42 6.020 3.074 -6.605 1.00 0.52 H new ATOM 0 HG11 VAL A 42 8.278 4.051 -6.962 1.00 0.75 H new ATOM 0 HG12 VAL A 42 8.076 3.462 -5.295 1.00 0.75 H new ATOM 0 HG13 VAL A 42 9.015 2.508 -6.468 1.00 0.75 H new ATOM 0 HG21 VAL A 42 7.167 2.930 -8.834 1.00 0.65 H new ATOM 0 HG22 VAL A 42 7.862 1.362 -8.360 1.00 0.65 H new ATOM 0 HG23 VAL A 42 6.102 1.531 -8.563 1.00 0.65 H new ATOM 652 N CYS A 43 5.611 2.127 -3.905 1.00 0.48 N ATOM 653 CA CYS A 43 5.593 2.526 -2.505 1.00 0.46 C ATOM 654 C CYS A 43 5.728 1.293 -1.611 1.00 0.42 C ATOM 655 O CYS A 43 6.426 1.347 -0.603 1.00 0.42 O ATOM 656 CB CYS A 43 4.288 3.257 -2.184 1.00 0.47 C ATOM 657 SG CYS A 43 4.098 4.697 -3.271 1.00 0.52 S ATOM 0 H CYS A 43 4.781 2.388 -4.437 1.00 0.48 H new ATOM 0 HA CYS A 43 6.431 3.197 -2.319 1.00 0.46 H new ATOM 0 HB2 CYS A 43 3.442 2.581 -2.311 1.00 0.47 H new ATOM 0 HB3 CYS A 43 4.287 3.576 -1.142 1.00 0.47 H new ATOM 662 N VAL A 44 5.054 0.186 -1.943 1.00 0.43 N ATOM 663 CA VAL A 44 5.121 -0.997 -1.114 1.00 0.42 C ATOM 664 C VAL A 44 6.462 -1.711 -1.236 1.00 0.37 C ATOM 665 O VAL A 44 6.794 -2.477 -0.343 1.00 0.38 O ATOM 666 CB VAL A 44 3.952 -1.947 -1.375 1.00 0.60 C ATOM 667 CG1 VAL A 44 4.174 -2.807 -2.604 1.00 0.64 C ATOM 668 CG2 VAL A 44 3.766 -2.909 -0.210 1.00 0.78 C ATOM 0 H VAL A 44 4.466 0.096 -2.772 1.00 0.43 H new ATOM 0 HA VAL A 44 5.035 -0.657 -0.082 1.00 0.42 H new ATOM 0 HB VAL A 44 3.080 -1.308 -1.514 1.00 0.60 H new ATOM 0 HG11 VAL A 44 3.317 -3.465 -2.748 1.00 0.64 H new ATOM 0 HG12 VAL A 44 4.291 -2.168 -3.479 1.00 0.64 H new ATOM 0 HG13 VAL A 44 5.074 -3.408 -2.470 1.00 0.64 H new ATOM 0 HG21 VAL A 44 2.929 -3.575 -0.418 1.00 0.78 H new ATOM 0 HG22 VAL A 44 4.673 -3.498 -0.076 1.00 0.78 H new ATOM 0 HG23 VAL A 44 3.562 -2.344 0.700 1.00 0.78 H new ATOM 678 N ASP A 45 7.235 -1.506 -2.305 1.00 0.43 N ATOM 679 CA ASP A 45 8.601 -2.025 -2.344 1.00 0.57 C ATOM 680 C ASP A 45 9.352 -1.463 -1.145 1.00 0.55 C ATOM 681 O ASP A 45 9.760 -2.195 -0.246 1.00 0.60 O ATOM 682 CB ASP A 45 9.321 -1.655 -3.648 1.00 0.78 C ATOM 683 CG ASP A 45 10.798 -2.045 -3.574 1.00 1.70 C ATOM 684 OD1 ASP A 45 11.104 -3.178 -4.001 1.00 1.82 O ATOM 685 OD2 ASP A 45 11.592 -1.208 -3.077 1.00 3.27 O ATOM 0 H ASP A 45 6.945 -0.995 -3.139 1.00 0.43 H new ATOM 0 HA ASP A 45 8.569 -3.114 -2.304 1.00 0.57 H new ATOM 0 HB2 ASP A 45 8.847 -2.162 -4.488 1.00 0.78 H new ATOM 0 HB3 ASP A 45 9.230 -0.584 -3.829 1.00 0.78 H new ATOM 690 N GLN A 46 9.473 -0.138 -1.098 1.00 0.54 N ATOM 691 CA GLN A 46 10.185 0.514 -0.016 1.00 0.65 C ATOM 692 C GLN A 46 9.497 0.287 1.324 1.00 0.61 C ATOM 693 O GLN A 46 10.166 0.231 2.352 1.00 0.72 O ATOM 694 CB GLN A 46 10.350 2.006 -0.328 1.00 0.73 C ATOM 695 CG GLN A 46 11.345 2.230 -1.474 1.00 0.82 C ATOM 696 CD GLN A 46 12.760 1.836 -1.066 1.00 1.49 C ATOM 697 OE1 GLN A 46 13.425 2.562 -0.335 1.00 2.33 O ATOM 698 NE2 GLN A 46 13.246 0.683 -1.508 1.00 2.57 N ATOM 0 H GLN A 46 9.087 0.498 -1.796 1.00 0.54 H new ATOM 0 HA GLN A 46 11.177 0.069 0.067 1.00 0.65 H new ATOM 0 HB2 GLN A 46 9.383 2.433 -0.595 1.00 0.73 H new ATOM 0 HB3 GLN A 46 10.695 2.530 0.563 1.00 0.73 H new ATOM 0 HG2 GLN A 46 11.039 1.647 -2.343 1.00 0.82 H new ATOM 0 HG3 GLN A 46 11.329 3.278 -1.772 1.00 0.82 H new ATOM 0 HE21 GLN A 46 12.680 0.090 -2.115 1.00 2.57 H new ATOM 0 HE22 GLN A 46 14.185 0.389 -1.240 1.00 2.57 H new ATOM 707 N ALA A 47 8.178 0.124 1.337 1.00 0.47 N ATOM 708 CA ALA A 47 7.475 -0.216 2.557 1.00 0.48 C ATOM 709 C ALA A 47 8.012 -1.531 3.108 1.00 0.46 C ATOM 710 O ALA A 47 8.472 -1.572 4.237 1.00 0.60 O ATOM 711 CB ALA A 47 5.981 -0.313 2.285 1.00 0.44 C ATOM 0 H ALA A 47 7.581 0.223 0.516 1.00 0.47 H new ATOM 0 HA ALA A 47 7.637 0.564 3.300 1.00 0.48 H new ATOM 0 HB1 ALA A 47 5.459 -0.569 3.207 1.00 0.44 H new ATOM 0 HB2 ALA A 47 5.616 0.645 1.915 1.00 0.44 H new ATOM 0 HB3 ALA A 47 5.797 -1.085 1.538 1.00 0.44 H new ATOM 717 N LEU A 48 7.957 -2.603 2.318 1.00 0.37 N ATOM 718 CA LEU A 48 8.359 -3.940 2.706 1.00 0.48 C ATOM 719 C LEU A 48 9.820 -3.958 3.150 1.00 0.69 C ATOM 720 O LEU A 48 10.124 -4.444 4.238 1.00 0.80 O ATOM 721 CB LEU A 48 8.062 -4.894 1.535 1.00 0.59 C ATOM 722 CG LEU A 48 8.056 -6.388 1.903 1.00 0.70 C ATOM 723 CD1 LEU A 48 7.356 -7.162 0.781 1.00 0.99 C ATOM 724 CD2 LEU A 48 9.457 -6.974 2.082 1.00 1.25 C ATOM 0 H LEU A 48 7.618 -2.554 1.357 1.00 0.37 H new ATOM 0 HA LEU A 48 7.789 -4.281 3.570 1.00 0.48 H new ATOM 0 HB2 LEU A 48 7.092 -4.635 1.111 1.00 0.59 H new ATOM 0 HB3 LEU A 48 8.805 -4.730 0.754 1.00 0.59 H new ATOM 0 HG LEU A 48 7.538 -6.480 2.858 1.00 0.70 H new ATOM 0 HD11 LEU A 48 7.343 -8.224 1.025 1.00 0.99 H new ATOM 0 HD12 LEU A 48 6.333 -6.801 0.674 1.00 0.99 H new ATOM 0 HD13 LEU A 48 7.894 -7.012 -0.155 1.00 0.99 H new ATOM 0 HD21 LEU A 48 9.379 -8.030 2.340 1.00 1.25 H new ATOM 0 HD22 LEU A 48 10.017 -6.868 1.153 1.00 1.25 H new ATOM 0 HD23 LEU A 48 9.975 -6.442 2.880 1.00 1.25 H new ATOM 736 N ILE A 49 10.737 -3.434 2.332 1.00 0.77 N ATOM 737 CA ILE A 49 12.154 -3.466 2.676 1.00 0.95 C ATOM 738 C ILE A 49 12.430 -2.700 3.973 1.00 0.98 C ATOM 739 O ILE A 49 13.314 -3.093 4.730 1.00 1.11 O ATOM 740 CB ILE A 49 13.045 -2.996 1.513 1.00 1.05 C ATOM 741 CG1 ILE A 49 12.985 -1.485 1.268 1.00 1.03 C ATOM 742 CG2 ILE A 49 12.746 -3.788 0.232 1.00 1.06 C ATOM 743 CD1 ILE A 49 14.185 -0.766 1.888 1.00 1.15 C ATOM 0 H ILE A 49 10.524 -2.989 1.439 1.00 0.77 H new ATOM 0 HA ILE A 49 12.421 -4.507 2.858 1.00 0.95 H new ATOM 0 HB ILE A 49 14.072 -3.204 1.814 1.00 1.05 H new ATOM 0 HG12 ILE A 49 12.958 -1.290 0.196 1.00 1.03 H new ATOM 0 HG13 ILE A 49 12.063 -1.084 1.688 1.00 1.03 H new ATOM 0 HG21 ILE A 49 13.390 -3.435 -0.573 1.00 1.06 H new ATOM 0 HG22 ILE A 49 12.933 -4.847 0.407 1.00 1.06 H new ATOM 0 HG23 ILE A 49 11.703 -3.645 -0.049 1.00 1.06 H new ATOM 0 HD11 ILE A 49 14.108 0.304 1.694 1.00 1.15 H new ATOM 0 HD12 ILE A 49 14.197 -0.940 2.964 1.00 1.15 H new ATOM 0 HD13 ILE A 49 15.106 -1.149 1.448 1.00 1.15 H new ATOM 755 N THR A 50 11.704 -1.609 4.237 1.00 0.91 N ATOM 756 CA THR A 50 11.909 -0.849 5.461 1.00 0.98 C ATOM 757 C THR A 50 11.355 -1.640 6.650 1.00 1.02 C ATOM 758 O THR A 50 12.041 -1.854 7.648 1.00 1.08 O ATOM 759 CB THR A 50 11.270 0.541 5.325 1.00 0.92 C ATOM 760 OG1 THR A 50 11.939 1.240 4.298 1.00 0.83 O ATOM 761 CG2 THR A 50 11.410 1.382 6.593 1.00 1.04 C ATOM 0 H THR A 50 10.978 -1.240 3.623 1.00 0.91 H new ATOM 0 HA THR A 50 12.973 -0.694 5.639 1.00 0.98 H new ATOM 0 HB THR A 50 10.210 0.389 5.119 1.00 0.92 H new ATOM 0 HG1 THR A 50 11.493 1.070 3.442 1.00 0.83 H new ATOM 0 HG21 THR A 50 10.940 2.354 6.439 1.00 1.04 H new ATOM 0 HG22 THR A 50 10.923 0.871 7.424 1.00 1.04 H new ATOM 0 HG23 THR A 50 12.466 1.522 6.822 1.00 1.04 H new ATOM 769 N ASN A 51 10.101 -2.075 6.545 1.00 1.01 N ATOM 770 CA ASN A 51 9.402 -2.901 7.507 1.00 1.11 C ATOM 771 C ASN A 51 8.276 -3.662 6.805 1.00 0.97 C ATOM 772 O ASN A 51 7.173 -3.153 6.651 1.00 1.12 O ATOM 773 CB ASN A 51 8.862 -2.059 8.680 1.00 1.24 C ATOM 774 CG ASN A 51 7.954 -0.893 8.282 1.00 3.42 C ATOM 775 OD1 ASN A 51 8.431 0.198 7.992 1.00 4.62 O ATOM 776 ND2 ASN A 51 6.640 -1.064 8.318 1.00 5.01 N ATOM 0 H ASN A 51 9.520 -1.844 5.739 1.00 1.01 H new ATOM 0 HA ASN A 51 10.104 -3.621 7.928 1.00 1.11 H new ATOM 0 HB2 ASN A 51 8.310 -2.715 9.353 1.00 1.24 H new ATOM 0 HB3 ASN A 51 9.708 -1.664 9.242 1.00 1.24 H new ATOM 0 HD21 ASN A 51 6.018 -0.284 8.103 1.00 5.01 H new ATOM 0 HD22 ASN A 51 6.251 -1.975 8.560 1.00 5.01 H new ATOM 783 N LYS A 52 8.529 -4.921 6.441 1.00 0.89 N ATOM 784 CA LYS A 52 7.519 -5.857 5.950 1.00 0.74 C ATOM 785 C LYS A 52 6.207 -5.721 6.703 1.00 0.86 C ATOM 786 O LYS A 52 5.182 -5.399 6.110 1.00 2.51 O ATOM 787 CB LYS A 52 8.070 -7.284 5.906 1.00 0.79 C ATOM 788 CG LYS A 52 8.835 -7.738 7.158 1.00 1.88 C ATOM 789 CD LYS A 52 9.578 -9.013 6.774 1.00 1.62 C ATOM 790 CE LYS A 52 10.562 -9.510 7.831 1.00 2.86 C ATOM 791 NZ LYS A 52 11.723 -8.605 7.955 1.00 3.65 N ATOM 0 H LYS A 52 9.464 -5.326 6.481 1.00 0.89 H new ATOM 0 HA LYS A 52 7.279 -5.597 4.919 1.00 0.74 H new ATOM 0 HB2 LYS A 52 7.239 -7.970 5.741 1.00 0.79 H new ATOM 0 HB3 LYS A 52 8.733 -7.372 5.045 1.00 0.79 H new ATOM 0 HG2 LYS A 52 9.532 -6.967 7.487 1.00 1.88 H new ATOM 0 HG3 LYS A 52 8.150 -7.923 7.985 1.00 1.88 H new ATOM 0 HD2 LYS A 52 8.849 -9.799 6.575 1.00 1.62 H new ATOM 0 HD3 LYS A 52 10.119 -8.838 5.844 1.00 1.62 H new ATOM 0 HE2 LYS A 52 10.056 -9.589 8.793 1.00 2.86 H new ATOM 0 HE3 LYS A 52 10.905 -10.511 7.569 1.00 2.86 H new ATOM 0 HZ1 LYS A 52 12.404 -9.005 8.631 1.00 3.65 H new ATOM 0 HZ2 LYS A 52 12.179 -8.497 7.027 1.00 3.65 H new ATOM 0 HZ3 LYS A 52 11.404 -7.675 8.295 1.00 3.65 H new ATOM 805 N LYS A 53 6.225 -5.954 8.012 1.00 1.02 N ATOM 806 CA LYS A 53 5.016 -5.878 8.807 1.00 1.09 C ATOM 807 C LYS A 53 4.373 -4.509 8.606 1.00 1.23 C ATOM 808 O LYS A 53 5.019 -3.486 8.831 1.00 1.76 O ATOM 809 CB LYS A 53 5.333 -6.154 10.287 1.00 1.55 C ATOM 810 CG LYS A 53 5.885 -7.573 10.508 1.00 3.36 C ATOM 811 CD LYS A 53 6.719 -7.723 11.789 1.00 4.01 C ATOM 812 CE LYS A 53 5.983 -8.497 12.887 1.00 5.53 C ATOM 813 NZ LYS A 53 4.761 -7.804 13.344 1.00 5.77 N ATOM 0 H LYS A 53 7.064 -6.196 8.539 1.00 1.02 H new ATOM 0 HA LYS A 53 4.307 -6.640 8.484 1.00 1.09 H new ATOM 0 HB2 LYS A 53 6.059 -5.424 10.644 1.00 1.55 H new ATOM 0 HB3 LYS A 53 4.429 -6.021 10.881 1.00 1.55 H new ATOM 0 HG2 LYS A 53 5.052 -8.275 10.544 1.00 3.36 H new ATOM 0 HG3 LYS A 53 6.499 -7.851 9.651 1.00 3.36 H new ATOM 0 HD2 LYS A 53 7.652 -8.235 11.552 1.00 4.01 H new ATOM 0 HD3 LYS A 53 6.984 -6.734 12.163 1.00 4.01 H new ATOM 0 HE2 LYS A 53 5.718 -9.487 12.515 1.00 5.53 H new ATOM 0 HE3 LYS A 53 6.652 -8.644 13.735 1.00 5.53 H new ATOM 0 HZ1 LYS A 53 4.299 -8.367 14.086 1.00 5.77 H new ATOM 0 HZ2 LYS A 53 5.014 -6.870 13.725 1.00 5.77 H new ATOM 0 HZ3 LYS A 53 4.108 -7.686 12.543 1.00 5.77 H new ATOM 827 N CYS A 54 3.125 -4.524 8.137 1.00 0.95 N ATOM 828 CA CYS A 54 2.449 -3.384 7.542 1.00 0.99 C ATOM 829 C CYS A 54 2.415 -2.223 8.553 1.00 0.95 C ATOM 830 O CYS A 54 2.244 -2.458 9.751 1.00 0.95 O ATOM 831 CB CYS A 54 1.052 -3.872 7.116 1.00 0.98 C ATOM 832 SG CYS A 54 -0.158 -2.521 6.959 1.00 1.05 S ATOM 0 H CYS A 54 2.542 -5.361 8.164 1.00 0.95 H new ATOM 0 HA CYS A 54 2.965 -2.997 6.663 1.00 0.99 H new ATOM 0 HB2 CYS A 54 1.131 -4.394 6.162 1.00 0.98 H new ATOM 0 HB3 CYS A 54 0.688 -4.595 7.846 1.00 0.98 H new ATOM 837 N PRO A 55 2.597 -0.973 8.085 1.00 1.03 N ATOM 838 CA PRO A 55 2.803 0.186 8.938 1.00 1.15 C ATOM 839 C PRO A 55 1.542 0.577 9.710 1.00 1.28 C ATOM 840 O PRO A 55 1.589 0.738 10.926 1.00 2.26 O ATOM 841 CB PRO A 55 3.273 1.306 8.000 1.00 1.32 C ATOM 842 CG PRO A 55 2.707 0.913 6.636 1.00 1.32 C ATOM 843 CD PRO A 55 2.761 -0.611 6.685 1.00 1.15 C ATOM 0 HA PRO A 55 3.540 -0.024 9.713 1.00 1.15 H new ATOM 0 HB2 PRO A 55 2.899 2.278 8.321 1.00 1.32 H new ATOM 0 HB3 PRO A 55 4.361 1.375 7.975 1.00 1.32 H new ATOM 0 HG2 PRO A 55 1.690 1.279 6.498 1.00 1.32 H new ATOM 0 HG3 PRO A 55 3.304 1.314 5.817 1.00 1.32 H new ATOM 0 HD2 PRO A 55 1.972 -1.049 6.074 1.00 1.15 H new ATOM 0 HD3 PRO A 55 3.709 -0.981 6.295 1.00 1.15 H new ATOM 851 N ILE A 56 0.414 0.779 9.024 1.00 1.15 N ATOM 852 CA ILE A 56 -0.815 1.244 9.660 1.00 1.28 C ATOM 853 C ILE A 56 -1.642 0.016 10.055 1.00 1.38 C ATOM 854 O ILE A 56 -2.760 -0.187 9.580 1.00 2.52 O ATOM 855 CB ILE A 56 -1.526 2.279 8.757 1.00 1.56 C ATOM 856 CG1 ILE A 56 -2.843 2.767 9.399 1.00 2.21 C ATOM 857 CG2 ILE A 56 -1.692 1.767 7.317 1.00 3.00 C ATOM 858 CD1 ILE A 56 -3.414 4.021 8.730 1.00 3.14 C ATOM 0 H ILE A 56 0.330 0.625 8.019 1.00 1.15 H new ATOM 0 HA ILE A 56 -0.624 1.791 10.584 1.00 1.28 H new ATOM 0 HB ILE A 56 -0.885 3.157 8.677 1.00 1.56 H new ATOM 0 HG12 ILE A 56 -3.582 1.968 9.348 1.00 2.21 H new ATOM 0 HG13 ILE A 56 -2.670 2.974 10.455 1.00 2.21 H new ATOM 0 HG21 ILE A 56 -2.196 2.525 6.717 1.00 3.00 H new ATOM 0 HG22 ILE A 56 -0.711 1.559 6.890 1.00 3.00 H new ATOM 0 HG23 ILE A 56 -2.287 0.854 7.322 1.00 3.00 H new ATOM 0 HD11 ILE A 56 -4.339 4.311 9.229 1.00 3.14 H new ATOM 0 HD12 ILE A 56 -2.692 4.834 8.804 1.00 3.14 H new ATOM 0 HD13 ILE A 56 -3.618 3.812 7.680 1.00 3.14 H new ATOM 870 N CYS A 57 -1.047 -0.818 10.914 1.00 0.99 N ATOM 871 CA CYS A 57 -1.493 -2.138 11.351 1.00 0.97 C ATOM 872 C CYS A 57 -0.260 -2.773 12.020 1.00 1.08 C ATOM 873 O CYS A 57 0.463 -2.074 12.731 1.00 2.33 O ATOM 874 CB CYS A 57 -2.115 -2.934 10.177 1.00 0.91 C ATOM 875 SG CYS A 57 -1.157 -2.751 8.643 1.00 1.90 S ATOM 0 H CYS A 57 -0.165 -0.561 11.358 1.00 0.99 H new ATOM 0 HA CYS A 57 -2.309 -2.112 12.073 1.00 0.97 H new ATOM 0 HB2 CYS A 57 -2.172 -3.989 10.445 1.00 0.91 H new ATOM 0 HB3 CYS A 57 -3.136 -2.592 10.009 1.00 0.91 H new ATOM 880 N ARG A 58 -0.035 -4.086 11.897 1.00 1.22 N ATOM 881 CA ARG A 58 1.098 -4.723 12.577 1.00 1.17 C ATOM 882 C ARG A 58 1.495 -6.084 11.995 1.00 1.08 C ATOM 883 O ARG A 58 2.357 -6.754 12.567 1.00 1.49 O ATOM 884 CB ARG A 58 0.729 -4.918 14.063 1.00 1.72 C ATOM 885 CG ARG A 58 1.872 -4.583 15.032 1.00 1.82 C ATOM 886 CD ARG A 58 1.818 -3.113 15.468 1.00 1.76 C ATOM 887 NE ARG A 58 2.651 -2.878 16.660 1.00 2.08 N ATOM 888 CZ ARG A 58 2.449 -1.910 17.564 1.00 3.01 C ATOM 889 NH1 ARG A 58 3.183 -1.871 18.679 1.00 3.64 N ATOM 890 NH2 ARG A 58 1.510 -0.986 17.360 1.00 3.99 N ATOM 0 H ARG A 58 -0.612 -4.719 11.343 1.00 1.22 H new ATOM 0 HA ARG A 58 1.954 -4.063 12.441 1.00 1.17 H new ATOM 0 HB2 ARG A 58 -0.131 -4.292 14.300 1.00 1.72 H new ATOM 0 HB3 ARG A 58 0.423 -5.952 14.220 1.00 1.72 H new ATOM 0 HG2 ARG A 58 1.809 -5.227 15.909 1.00 1.82 H new ATOM 0 HG3 ARG A 58 2.830 -4.788 14.553 1.00 1.82 H new ATOM 0 HD2 ARG A 58 2.159 -2.476 14.652 1.00 1.76 H new ATOM 0 HD3 ARG A 58 0.787 -2.832 15.681 1.00 1.76 H new ATOM 0 HE ARG A 58 3.444 -3.502 16.809 1.00 2.08 H new ATOM 0 HH11 ARG A 58 3.899 -2.579 18.843 1.00 3.64 H new ATOM 0 HH12 ARG A 58 3.028 -1.133 19.366 1.00 3.64 H new ATOM 0 HH21 ARG A 58 0.942 -1.014 16.513 1.00 3.99 H new ATOM 0 HH22 ARG A 58 1.359 -0.251 18.051 1.00 3.99 H new ATOM 904 N VAL A 59 0.846 -6.552 10.929 1.00 0.96 N ATOM 905 CA VAL A 59 0.867 -7.960 10.552 1.00 0.97 C ATOM 906 C VAL A 59 1.906 -8.131 9.466 1.00 0.88 C ATOM 907 O VAL A 59 2.084 -7.241 8.636 1.00 0.85 O ATOM 908 CB VAL A 59 -0.534 -8.394 10.087 1.00 1.07 C ATOM 909 CG1 VAL A 59 -0.623 -9.917 9.946 1.00 1.83 C ATOM 910 CG2 VAL A 59 -1.605 -7.942 11.091 1.00 1.50 C ATOM 0 H VAL A 59 0.293 -5.965 10.305 1.00 0.96 H new ATOM 0 HA VAL A 59 1.132 -8.594 11.398 1.00 0.97 H new ATOM 0 HB VAL A 59 -0.708 -7.926 9.118 1.00 1.07 H new ATOM 0 HG11 VAL A 59 -1.624 -10.194 9.616 1.00 1.83 H new ATOM 0 HG12 VAL A 59 0.108 -10.258 9.213 1.00 1.83 H new ATOM 0 HG13 VAL A 59 -0.416 -10.384 10.909 1.00 1.83 H new ATOM 0 HG21 VAL A 59 -2.588 -8.259 10.742 1.00 1.50 H new ATOM 0 HG22 VAL A 59 -1.403 -8.390 12.064 1.00 1.50 H new ATOM 0 HG23 VAL A 59 -1.585 -6.856 11.180 1.00 1.50 H new ATOM 920 N ASP A 60 2.631 -9.245 9.511 1.00 0.89 N ATOM 921 CA ASP A 60 3.650 -9.496 8.517 1.00 0.81 C ATOM 922 C ASP A 60 2.986 -9.818 7.185 1.00 0.83 C ATOM 923 O ASP A 60 1.897 -10.390 7.145 1.00 0.99 O ATOM 924 CB ASP A 60 4.622 -10.578 8.981 1.00 0.97 C ATOM 925 CG ASP A 60 6.004 -10.322 8.359 1.00 1.12 C ATOM 926 OD1 ASP A 60 6.997 -10.457 9.107 1.00 2.05 O ATOM 927 OD2 ASP A 60 6.048 -9.850 7.198 1.00 2.22 O ATOM 0 H ASP A 60 2.529 -9.974 10.217 1.00 0.89 H new ATOM 0 HA ASP A 60 4.255 -8.600 8.377 1.00 0.81 H new ATOM 0 HB2 ASP A 60 4.694 -10.576 10.069 1.00 0.97 H new ATOM 0 HB3 ASP A 60 4.255 -11.562 8.688 1.00 0.97 H new ATOM 932 N ILE A 61 3.630 -9.393 6.107 1.00 0.70 N ATOM 933 CA ILE A 61 3.142 -9.465 4.746 1.00 0.63 C ATOM 934 C ILE A 61 4.069 -10.283 3.848 1.00 0.68 C ATOM 935 O ILE A 61 3.723 -10.571 2.704 1.00 0.73 O ATOM 936 CB ILE A 61 2.979 -8.041 4.219 1.00 0.49 C ATOM 937 CG1 ILE A 61 4.355 -7.424 3.932 1.00 0.53 C ATOM 938 CG2 ILE A 61 2.230 -7.151 5.227 1.00 0.51 C ATOM 939 CD1 ILE A 61 4.177 -6.084 3.242 1.00 0.45 C ATOM 0 H ILE A 61 4.555 -8.967 6.167 1.00 0.70 H new ATOM 0 HA ILE A 61 2.180 -9.978 4.738 1.00 0.63 H new ATOM 0 HB ILE A 61 2.395 -8.095 3.300 1.00 0.49 H new ATOM 0 HG12 ILE A 61 4.908 -7.295 4.862 1.00 0.53 H new ATOM 0 HG13 ILE A 61 4.941 -8.094 3.303 1.00 0.53 H new ATOM 0 HG21 ILE A 61 2.131 -6.144 4.821 1.00 0.51 H new ATOM 0 HG22 ILE A 61 1.239 -7.566 5.413 1.00 0.51 H new ATOM 0 HG23 ILE A 61 2.788 -7.111 6.162 1.00 0.51 H new ATOM 0 HD11 ILE A 61 5.155 -5.647 3.039 1.00 0.45 H new ATOM 0 HD12 ILE A 61 3.641 -6.226 2.304 1.00 0.45 H new ATOM 0 HD13 ILE A 61 3.608 -5.415 3.887 1.00 0.45 H new ATOM 951 N GLU A 62 5.280 -10.566 4.328 1.00 0.70 N ATOM 952 CA GLU A 62 6.277 -11.363 3.641 1.00 0.83 C ATOM 953 C GLU A 62 5.736 -12.787 3.459 1.00 0.94 C ATOM 954 O GLU A 62 5.926 -13.657 4.303 1.00 1.78 O ATOM 955 CB GLU A 62 7.581 -11.259 4.446 1.00 1.03 C ATOM 956 CG GLU A 62 8.829 -11.714 3.685 1.00 1.34 C ATOM 957 CD GLU A 62 10.075 -11.012 4.244 1.00 2.45 C ATOM 958 OE1 GLU A 62 10.480 -10.000 3.629 1.00 3.97 O ATOM 959 OE2 GLU A 62 10.579 -11.431 5.311 1.00 2.72 O ATOM 0 H GLU A 62 5.597 -10.232 5.238 1.00 0.70 H new ATOM 0 HA GLU A 62 6.496 -11.007 2.634 1.00 0.83 H new ATOM 0 HB2 GLU A 62 7.719 -10.224 4.761 1.00 1.03 H new ATOM 0 HB3 GLU A 62 7.484 -11.857 5.352 1.00 1.03 H new ATOM 0 HG2 GLU A 62 8.942 -12.795 3.770 1.00 1.34 H new ATOM 0 HG3 GLU A 62 8.720 -11.488 2.624 1.00 1.34 H new