USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=10 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 -153:sc= 1.22 USER MOD Set 1.2: A 40 HIS : +bothHN:sc= 0.424 K(o=1.6,f=-1.9!) USER MOD Set 2.1: A 35 CYS SG : rot 162:sc= -28.8! USER MOD Set 2.2: A 37 HIS : no HE2:sc= -0.941 K(o=-57,f=-60) USER MOD Set 2.3: A 54 CYS SG : rot -153:sc= -6.6! USER MOD Set 2.4: A 57 CYS SG : rot -138:sc= -20.6! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -39:sc= 0.0443 USER MOD Single : A 22 SER OG : rot 68:sc= 0.676 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.774 K(o=0.77,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 50 THR OG1 : rot 89:sc= 0.269 USER MOD Single : A 51 ASN : amide:sc= 0.0181 X(o=0.018,f=-0.41) USER MOD Single : A 52 LYS NZ :NH3+ -177:sc= 1.01 (180deg=1) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.818 4.648 -2.473 1.00 1.08 N ATOM 201 CA GLU A 15 -8.628 3.829 -2.610 1.00 1.06 C ATOM 202 C GLU A 15 -7.412 4.759 -2.642 1.00 0.93 C ATOM 203 O GLU A 15 -7.057 5.341 -3.664 1.00 0.94 O ATOM 204 CB GLU A 15 -8.733 2.883 -3.813 1.00 1.16 C ATOM 205 CG GLU A 15 -10.017 2.040 -3.714 1.00 2.72 C ATOM 206 CD GLU A 15 -9.828 0.628 -4.276 1.00 3.55 C ATOM 207 OE1 GLU A 15 -9.495 -0.263 -3.459 1.00 4.63 O ATOM 208 OE2 GLU A 15 -10.021 0.445 -5.496 1.00 3.57 O ATOM 0 HA GLU A 15 -8.515 3.162 -1.756 1.00 1.06 H new ATOM 0 HB2 GLU A 15 -8.737 3.459 -4.739 1.00 1.16 H new ATOM 0 HB3 GLU A 15 -7.862 2.229 -3.848 1.00 1.16 H new ATOM 0 HG2 GLU A 15 -10.327 1.975 -2.671 1.00 2.72 H new ATOM 0 HG3 GLU A 15 -10.820 2.540 -4.255 1.00 2.72 H new ATOM 215 N LYS A 16 -6.765 4.936 -1.489 1.00 0.89 N ATOM 216 CA LYS A 16 -5.619 5.830 -1.361 1.00 0.84 C ATOM 217 C LYS A 16 -4.463 5.148 -0.633 1.00 0.87 C ATOM 218 O LYS A 16 -4.646 4.441 0.356 1.00 0.99 O ATOM 219 CB LYS A 16 -6.029 7.164 -0.719 1.00 0.93 C ATOM 220 CG LYS A 16 -6.959 6.972 0.473 1.00 1.81 C ATOM 221 CD LYS A 16 -7.114 8.235 1.325 1.00 1.74 C ATOM 222 CE LYS A 16 -7.680 9.395 0.494 1.00 2.07 C ATOM 223 NZ LYS A 16 -8.990 9.875 0.987 1.00 3.16 N ATOM 0 H LYS A 16 -7.021 4.464 -0.622 1.00 0.89 H new ATOM 0 HA LYS A 16 -5.253 6.066 -2.360 1.00 0.84 H new ATOM 0 HB2 LYS A 16 -5.136 7.699 -0.397 1.00 0.93 H new ATOM 0 HB3 LYS A 16 -6.522 7.787 -1.465 1.00 0.93 H new ATOM 0 HG2 LYS A 16 -7.940 6.661 0.114 1.00 1.81 H new ATOM 0 HG3 LYS A 16 -6.577 6.164 1.098 1.00 1.81 H new ATOM 0 HD2 LYS A 16 -7.775 8.031 2.167 1.00 1.74 H new ATOM 0 HD3 LYS A 16 -6.147 8.519 1.740 1.00 1.74 H new ATOM 0 HE2 LYS A 16 -6.970 10.222 0.503 1.00 2.07 H new ATOM 0 HE3 LYS A 16 -7.783 9.075 -0.543 1.00 2.07 H new ATOM 0 HZ1 LYS A 16 -9.321 10.657 0.387 1.00 3.16 H new ATOM 0 HZ2 LYS A 16 -9.680 9.097 0.954 1.00 3.16 H new ATOM 0 HZ3 LYS A 16 -8.891 10.208 1.967 1.00 3.16 H new ATOM 237 N CYS A 17 -3.260 5.385 -1.152 1.00 0.82 N ATOM 238 CA CYS A 17 -1.991 4.862 -0.683 1.00 0.80 C ATOM 239 C CYS A 17 -1.672 5.498 0.670 1.00 0.78 C ATOM 240 O CYS A 17 -1.455 6.706 0.733 1.00 0.86 O ATOM 241 CB CYS A 17 -0.955 5.308 -1.723 1.00 0.75 C ATOM 242 SG CYS A 17 0.692 4.609 -1.443 1.00 0.77 S ATOM 0 H CYS A 17 -3.145 5.989 -1.966 1.00 0.82 H new ATOM 0 HA CYS A 17 -2.000 3.778 -0.565 1.00 0.80 H new ATOM 0 HB2 CYS A 17 -1.300 5.019 -2.716 1.00 0.75 H new ATOM 0 HB3 CYS A 17 -0.886 6.396 -1.713 1.00 0.75 H new ATOM 0 HG CYS A 17 1.592 5.406 -1.938 1.00 0.77 H new ATOM 247 N THR A 18 -1.583 4.712 1.748 1.00 0.74 N ATOM 248 CA THR A 18 -1.281 5.284 3.056 1.00 0.76 C ATOM 249 C THR A 18 0.159 5.781 3.154 1.00 0.69 C ATOM 250 O THR A 18 0.475 6.499 4.097 1.00 0.75 O ATOM 251 CB THR A 18 -1.597 4.313 4.199 1.00 0.83 C ATOM 252 OG1 THR A 18 -1.860 5.044 5.375 1.00 0.90 O ATOM 253 CG2 THR A 18 -0.442 3.364 4.503 1.00 0.83 C ATOM 0 H THR A 18 -1.713 3.700 1.739 1.00 0.74 H new ATOM 0 HA THR A 18 -1.936 6.149 3.163 1.00 0.76 H new ATOM 0 HB THR A 18 -2.458 3.725 3.880 1.00 0.83 H new ATOM 0 HG1 THR A 18 -1.251 5.810 5.427 1.00 0.90 H new ATOM 0 HG21 THR A 18 -0.722 2.700 5.321 1.00 0.83 H new ATOM 0 HG22 THR A 18 -0.214 2.772 3.616 1.00 0.83 H new ATOM 0 HG23 THR A 18 0.437 3.941 4.790 1.00 0.83 H new ATOM 261 N ILE A 19 1.047 5.349 2.256 1.00 0.61 N ATOM 262 CA ILE A 19 2.459 5.662 2.334 1.00 0.60 C ATOM 263 C ILE A 19 2.694 7.019 1.674 1.00 0.59 C ATOM 264 O ILE A 19 3.283 7.903 2.286 1.00 0.63 O ATOM 265 CB ILE A 19 3.238 4.509 1.692 1.00 0.59 C ATOM 266 CG1 ILE A 19 3.180 3.290 2.628 1.00 0.67 C ATOM 267 CG2 ILE A 19 4.692 4.910 1.445 1.00 0.58 C ATOM 268 CD1 ILE A 19 3.398 1.991 1.859 1.00 0.74 C ATOM 0 H ILE A 19 0.797 4.770 1.454 1.00 0.61 H new ATOM 0 HA ILE A 19 2.814 5.753 3.361 1.00 0.60 H new ATOM 0 HB ILE A 19 2.788 4.262 0.730 1.00 0.59 H new ATOM 0 HG12 ILE A 19 3.939 3.388 3.404 1.00 0.67 H new ATOM 0 HG13 ILE A 19 2.213 3.260 3.130 1.00 0.67 H new ATOM 0 HG21 ILE A 19 5.227 4.077 0.989 1.00 0.58 H new ATOM 0 HG22 ILE A 19 4.724 5.771 0.777 1.00 0.58 H new ATOM 0 HG23 ILE A 19 5.164 5.169 2.393 1.00 0.58 H new ATOM 0 HD11 ILE A 19 3.351 1.148 2.548 1.00 0.74 H new ATOM 0 HD12 ILE A 19 2.623 1.883 1.100 1.00 0.74 H new ATOM 0 HD13 ILE A 19 4.376 2.013 1.378 1.00 0.74 H new ATOM 280 N CYS A 20 2.210 7.203 0.440 1.00 0.60 N ATOM 281 CA CYS A 20 2.282 8.503 -0.218 1.00 0.67 C ATOM 282 C CYS A 20 1.227 9.452 0.362 1.00 0.78 C ATOM 283 O CYS A 20 1.218 10.628 0.003 1.00 0.87 O ATOM 284 CB CYS A 20 1.972 8.378 -1.718 1.00 0.98 C ATOM 285 SG CYS A 20 3.030 7.185 -2.577 1.00 1.11 S ATOM 0 H CYS A 20 1.768 6.471 -0.116 1.00 0.60 H new ATOM 0 HA CYS A 20 3.291 8.883 -0.060 1.00 0.67 H new ATOM 0 HB2 CYS A 20 0.930 8.083 -1.842 1.00 0.98 H new ATOM 0 HB3 CYS A 20 2.085 9.355 -2.187 1.00 0.98 H new ATOM 290 N LEU A 21 0.273 8.939 1.150 1.00 0.81 N ATOM 291 CA LEU A 21 -0.955 9.626 1.537 1.00 0.87 C ATOM 292 C LEU A 21 -1.554 10.354 0.336 1.00 0.90 C ATOM 293 O LEU A 21 -1.857 11.542 0.389 1.00 0.98 O ATOM 294 CB LEU A 21 -0.694 10.527 2.749 1.00 0.94 C ATOM 295 CG LEU A 21 -0.284 9.701 3.976 1.00 0.93 C ATOM 296 CD1 LEU A 21 0.274 10.624 5.051 1.00 1.02 C ATOM 297 CD2 LEU A 21 -1.472 8.930 4.560 1.00 0.94 C ATOM 0 H LEU A 21 0.342 8.002 1.546 1.00 0.81 H new ATOM 0 HA LEU A 21 -1.708 8.904 1.854 1.00 0.87 H new ATOM 0 HB2 LEU A 21 0.092 11.243 2.510 1.00 0.94 H new ATOM 0 HB3 LEU A 21 -1.591 11.102 2.978 1.00 0.94 H new ATOM 0 HG LEU A 21 0.472 8.985 3.654 1.00 0.93 H new ATOM 0 HD11 LEU A 21 0.564 10.035 5.921 1.00 1.02 H new ATOM 0 HD12 LEU A 21 1.145 11.151 4.662 1.00 1.02 H new ATOM 0 HD13 LEU A 21 -0.488 11.348 5.340 1.00 1.02 H new ATOM 0 HD21 LEU A 21 -1.143 8.357 5.427 1.00 0.94 H new ATOM 0 HD22 LEU A 21 -2.248 9.633 4.863 1.00 0.94 H new ATOM 0 HD23 LEU A 21 -1.871 8.251 3.806 1.00 0.94 H new ATOM 309 N SER A 22 -1.718 9.615 -0.761 1.00 0.93 N ATOM 310 CA SER A 22 -2.200 10.132 -2.031 1.00 0.95 C ATOM 311 C SER A 22 -3.119 9.086 -2.650 1.00 0.87 C ATOM 312 O SER A 22 -2.873 7.890 -2.497 1.00 0.79 O ATOM 313 CB SER A 22 -1.016 10.414 -2.960 1.00 0.99 C ATOM 314 OG SER A 22 -0.185 11.428 -2.431 1.00 2.03 O ATOM 0 H SER A 22 -1.513 8.616 -0.786 1.00 0.93 H new ATOM 0 HA SER A 22 -2.745 11.064 -1.880 1.00 0.95 H new ATOM 0 HB2 SER A 22 -0.436 9.502 -3.103 1.00 0.99 H new ATOM 0 HB3 SER A 22 -1.383 10.715 -3.941 1.00 0.99 H new ATOM 0 HG SER A 22 0.254 11.100 -1.619 1.00 2.03 H new ATOM 320 N ILE A 23 -4.188 9.527 -3.310 1.00 0.93 N ATOM 321 CA ILE A 23 -5.169 8.690 -3.961 1.00 0.95 C ATOM 322 C ILE A 23 -4.484 7.891 -5.073 1.00 0.92 C ATOM 323 O ILE A 23 -3.424 8.266 -5.576 1.00 0.91 O ATOM 324 CB ILE A 23 -6.267 9.633 -4.488 1.00 1.01 C ATOM 325 CG1 ILE A 23 -7.148 10.190 -3.357 1.00 1.10 C ATOM 326 CG2 ILE A 23 -7.204 8.978 -5.505 1.00 1.06 C ATOM 327 CD1 ILE A 23 -6.439 10.842 -2.172 1.00 2.45 C ATOM 0 H ILE A 23 -4.394 10.521 -3.404 1.00 0.93 H new ATOM 0 HA ILE A 23 -5.620 7.960 -3.288 1.00 0.95 H new ATOM 0 HB ILE A 23 -5.710 10.433 -4.975 1.00 1.01 H new ATOM 0 HG12 ILE A 23 -7.827 10.925 -3.789 1.00 1.10 H new ATOM 0 HG13 ILE A 23 -7.762 9.374 -2.975 1.00 1.10 H new ATOM 0 HG21 ILE A 23 -7.951 9.702 -5.831 1.00 1.06 H new ATOM 0 HG22 ILE A 23 -6.627 8.639 -6.366 1.00 1.06 H new ATOM 0 HG23 ILE A 23 -7.703 8.125 -5.044 1.00 1.06 H new ATOM 0 HD11 ILE A 23 -7.179 11.189 -1.451 1.00 2.45 H new ATOM 0 HD12 ILE A 23 -5.782 10.114 -1.695 1.00 2.45 H new ATOM 0 HD13 ILE A 23 -5.848 11.689 -2.522 1.00 2.45 H new ATOM 339 N LEU A 24 -5.097 6.764 -5.412 1.00 0.93 N ATOM 340 CA LEU A 24 -4.710 5.868 -6.489 1.00 0.91 C ATOM 341 C LEU A 24 -5.552 6.186 -7.729 1.00 0.96 C ATOM 342 O LEU A 24 -6.071 7.282 -7.873 1.00 1.04 O ATOM 343 CB LEU A 24 -4.935 4.433 -5.983 1.00 0.87 C ATOM 344 CG LEU A 24 -4.120 4.167 -4.711 1.00 0.82 C ATOM 345 CD1 LEU A 24 -4.504 2.836 -4.084 1.00 0.82 C ATOM 346 CD2 LEU A 24 -2.637 4.203 -5.053 1.00 0.77 C ATOM 0 H LEU A 24 -5.924 6.434 -4.914 1.00 0.93 H new ATOM 0 HA LEU A 24 -3.664 5.986 -6.772 1.00 0.91 H new ATOM 0 HB2 LEU A 24 -5.994 4.277 -5.780 1.00 0.87 H new ATOM 0 HB3 LEU A 24 -4.650 3.721 -6.758 1.00 0.87 H new ATOM 0 HG LEU A 24 -4.338 4.943 -3.977 1.00 0.82 H new ATOM 0 HD11 LEU A 24 -3.911 2.673 -3.184 1.00 0.82 H new ATOM 0 HD12 LEU A 24 -5.562 2.848 -3.824 1.00 0.82 H new ATOM 0 HD13 LEU A 24 -4.314 2.031 -4.794 1.00 0.82 H new ATOM 0 HD21 LEU A 24 -2.051 4.015 -4.153 1.00 0.77 H new ATOM 0 HD22 LEU A 24 -2.416 3.437 -5.796 1.00 0.77 H new ATOM 0 HD23 LEU A 24 -2.380 5.183 -5.455 1.00 0.77 H new ATOM 358 N GLU A 25 -5.702 5.238 -8.641 1.00 0.96 N ATOM 359 CA GLU A 25 -6.701 5.288 -9.695 1.00 1.00 C ATOM 360 C GLU A 25 -6.971 3.852 -10.155 1.00 0.95 C ATOM 361 O GLU A 25 -6.293 2.920 -9.715 1.00 0.98 O ATOM 362 CB GLU A 25 -6.230 6.190 -10.845 1.00 1.07 C ATOM 363 CG GLU A 25 -4.997 5.653 -11.578 1.00 1.09 C ATOM 364 CD GLU A 25 -4.524 6.581 -12.702 1.00 1.26 C ATOM 365 OE1 GLU A 25 -4.260 6.058 -13.808 1.00 1.62 O ATOM 366 OE2 GLU A 25 -4.420 7.802 -12.451 1.00 2.13 O ATOM 0 H GLU A 25 -5.123 4.399 -8.669 1.00 0.96 H new ATOM 0 HA GLU A 25 -7.630 5.724 -9.327 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -7.044 6.309 -11.560 1.00 1.07 H new ATOM 0 HB3 GLU A 25 -6.005 7.181 -10.450 1.00 1.07 H new ATOM 0 HG2 GLU A 25 -4.187 5.514 -10.863 1.00 1.09 H new ATOM 0 HG3 GLU A 25 -5.226 4.672 -11.995 1.00 1.09 H new ATOM 373 N GLU A 26 -7.946 3.649 -11.043 1.00 0.95 N ATOM 374 CA GLU A 26 -8.218 2.320 -11.568 1.00 0.91 C ATOM 375 C GLU A 26 -7.260 2.032 -12.723 1.00 0.88 C ATOM 376 O GLU A 26 -7.296 2.715 -13.744 1.00 1.20 O ATOM 377 CB GLU A 26 -9.683 2.214 -12.013 1.00 1.18 C ATOM 378 CG GLU A 26 -9.964 0.815 -12.580 1.00 1.18 C ATOM 379 CD GLU A 26 -11.459 0.541 -12.763 1.00 1.56 C ATOM 380 OE1 GLU A 26 -11.911 -0.516 -12.270 1.00 2.78 O ATOM 381 OE2 GLU A 26 -12.126 1.374 -13.417 1.00 2.35 O ATOM 0 H GLU A 26 -8.552 4.384 -11.408 1.00 0.95 H new ATOM 0 HA GLU A 26 -8.058 1.574 -10.789 1.00 0.91 H new ATOM 0 HB2 GLU A 26 -10.343 2.411 -11.168 1.00 1.18 H new ATOM 0 HB3 GLU A 26 -9.897 2.970 -12.768 1.00 1.18 H new ATOM 0 HG2 GLU A 26 -9.459 0.708 -13.540 1.00 1.18 H new ATOM 0 HG3 GLU A 26 -9.540 0.065 -11.912 1.00 1.18 H new ATOM 388 N GLY A 27 -6.425 0.999 -12.579 1.00 0.94 N ATOM 389 CA GLY A 27 -5.547 0.542 -13.649 1.00 1.25 C ATOM 390 C GLY A 27 -4.138 1.107 -13.512 1.00 1.23 C ATOM 391 O GLY A 27 -3.493 1.394 -14.517 1.00 1.79 O ATOM 0 H GLY A 27 -6.342 0.460 -11.717 1.00 0.94 H new ATOM 0 HA2 GLY A 27 -5.503 -0.547 -13.642 1.00 1.25 H new ATOM 0 HA3 GLY A 27 -5.964 0.838 -14.612 1.00 1.25 H new ATOM 395 N GLU A 28 -3.641 1.224 -12.279 1.00 0.86 N ATOM 396 CA GLU A 28 -2.332 1.790 -11.984 1.00 0.80 C ATOM 397 C GLU A 28 -1.513 0.759 -11.209 1.00 0.76 C ATOM 398 O GLU A 28 -2.017 -0.319 -10.881 1.00 0.75 O ATOM 399 CB GLU A 28 -2.534 3.096 -11.203 1.00 0.93 C ATOM 400 CG GLU A 28 -1.456 4.161 -11.458 1.00 1.29 C ATOM 401 CD GLU A 28 -0.583 4.410 -10.229 1.00 1.38 C ATOM 402 OE1 GLU A 28 -0.970 5.252 -9.385 1.00 2.23 O ATOM 403 OE2 GLU A 28 0.468 3.740 -10.138 1.00 2.40 O ATOM 0 H GLU A 28 -4.148 0.922 -11.447 1.00 0.86 H new ATOM 0 HA GLU A 28 -1.780 2.028 -12.893 1.00 0.80 H new ATOM 0 HB2 GLU A 28 -3.508 3.513 -11.461 1.00 0.93 H new ATOM 0 HB3 GLU A 28 -2.557 2.868 -10.137 1.00 0.93 H new ATOM 0 HG2 GLU A 28 -0.826 3.845 -12.290 1.00 1.29 H new ATOM 0 HG3 GLU A 28 -1.934 5.094 -11.756 1.00 1.29 H new ATOM 410 N ASP A 29 -0.251 1.059 -10.917 1.00 0.86 N ATOM 411 CA ASP A 29 0.622 0.104 -10.265 1.00 0.85 C ATOM 412 C ASP A 29 0.271 0.091 -8.780 1.00 0.76 C ATOM 413 O ASP A 29 0.576 1.024 -8.036 1.00 0.87 O ATOM 414 CB ASP A 29 2.089 0.490 -10.481 1.00 1.04 C ATOM 415 CG ASP A 29 2.548 0.364 -11.934 1.00 1.44 C ATOM 416 OD1 ASP A 29 1.958 -0.472 -12.655 1.00 2.20 O ATOM 417 OD2 ASP A 29 3.513 1.075 -12.294 1.00 2.51 O ATOM 0 H ASP A 29 0.185 1.958 -11.124 1.00 0.86 H new ATOM 0 HA ASP A 29 0.484 -0.892 -10.687 1.00 0.85 H new ATOM 0 HB2 ASP A 29 2.238 1.518 -10.150 1.00 1.04 H new ATOM 0 HB3 ASP A 29 2.718 -0.142 -9.854 1.00 1.04 H new ATOM 422 N VAL A 30 -0.339 -0.994 -8.306 1.00 0.65 N ATOM 423 CA VAL A 30 -0.762 -1.142 -6.922 1.00 0.62 C ATOM 424 C VAL A 30 -0.442 -2.552 -6.453 1.00 0.62 C ATOM 425 O VAL A 30 -0.402 -3.484 -7.256 1.00 0.74 O ATOM 426 CB VAL A 30 -2.253 -0.797 -6.752 1.00 0.60 C ATOM 427 CG1 VAL A 30 -2.489 0.703 -6.958 1.00 0.71 C ATOM 428 CG2 VAL A 30 -3.162 -1.582 -7.704 1.00 0.69 C ATOM 0 H VAL A 30 -0.555 -1.806 -8.885 1.00 0.65 H new ATOM 0 HA VAL A 30 -0.214 -0.436 -6.298 1.00 0.62 H new ATOM 0 HB VAL A 30 -2.513 -1.083 -5.733 1.00 0.60 H new ATOM 0 HG11 VAL A 30 -3.549 0.925 -6.833 1.00 0.71 H new ATOM 0 HG12 VAL A 30 -1.912 1.266 -6.225 1.00 0.71 H new ATOM 0 HG13 VAL A 30 -2.175 0.986 -7.963 1.00 0.71 H new ATOM 0 HG21 VAL A 30 -4.200 -1.295 -7.536 1.00 0.69 H new ATOM 0 HG22 VAL A 30 -2.887 -1.360 -8.735 1.00 0.69 H new ATOM 0 HG23 VAL A 30 -3.047 -2.650 -7.519 1.00 0.69 H new ATOM 438 N ARG A 31 -0.191 -2.723 -5.156 1.00 0.71 N ATOM 439 CA ARG A 31 0.102 -4.006 -4.553 1.00 0.73 C ATOM 440 C ARG A 31 -0.869 -4.210 -3.395 1.00 0.70 C ATOM 441 O ARG A 31 -1.395 -3.245 -2.836 1.00 0.85 O ATOM 442 CB ARG A 31 1.565 -4.061 -4.071 1.00 0.81 C ATOM 443 CG ARG A 31 2.268 -5.295 -4.641 1.00 0.90 C ATOM 444 CD ARG A 31 3.557 -5.645 -3.881 1.00 1.92 C ATOM 445 NE ARG A 31 3.838 -7.086 -3.983 1.00 1.85 N ATOM 446 CZ ARG A 31 3.099 -8.043 -3.404 1.00 2.46 C ATOM 447 NH1 ARG A 31 3.291 -9.326 -3.708 1.00 3.32 N ATOM 448 NH2 ARG A 31 2.143 -7.703 -2.537 1.00 3.36 N ATOM 0 H ARG A 31 -0.188 -1.952 -4.488 1.00 0.71 H new ATOM 0 HA ARG A 31 -0.021 -4.805 -5.284 1.00 0.73 H new ATOM 0 HB2 ARG A 31 2.091 -3.159 -4.382 1.00 0.81 H new ATOM 0 HB3 ARG A 31 1.595 -4.088 -2.982 1.00 0.81 H new ATOM 0 HG2 ARG A 31 1.587 -6.145 -4.605 1.00 0.90 H new ATOM 0 HG3 ARG A 31 2.505 -5.121 -5.691 1.00 0.90 H new ATOM 0 HD2 ARG A 31 4.393 -5.075 -4.288 1.00 1.92 H new ATOM 0 HD3 ARG A 31 3.458 -5.361 -2.833 1.00 1.92 H new ATOM 0 HE ARG A 31 4.648 -7.376 -4.530 1.00 1.85 H new ATOM 0 HH11 ARG A 31 4.006 -9.588 -4.387 1.00 3.32 H new ATOM 0 HH12 ARG A 31 2.723 -10.046 -3.262 1.00 3.32 H new ATOM 0 HH21 ARG A 31 1.978 -6.720 -2.319 1.00 3.36 H new ATOM 0 HH22 ARG A 31 1.577 -8.426 -2.093 1.00 3.36 H new ATOM 462 N ARG A 32 -1.074 -5.469 -3.009 1.00 0.66 N ATOM 463 CA ARG A 32 -2.006 -5.854 -1.959 1.00 0.63 C ATOM 464 C ARG A 32 -1.199 -6.592 -0.901 1.00 0.61 C ATOM 465 O ARG A 32 -0.242 -7.293 -1.233 1.00 0.89 O ATOM 466 CB ARG A 32 -3.101 -6.745 -2.565 1.00 0.77 C ATOM 467 CG ARG A 32 -4.482 -6.579 -1.920 1.00 1.29 C ATOM 468 CD ARG A 32 -4.523 -6.855 -0.411 1.00 0.69 C ATOM 469 NE ARG A 32 -5.894 -7.148 0.027 1.00 1.30 N ATOM 470 CZ ARG A 32 -6.863 -6.236 0.186 1.00 2.03 C ATOM 471 NH1 ARG A 32 -8.100 -6.633 0.485 1.00 2.41 N ATOM 472 NH2 ARG A 32 -6.589 -4.936 0.068 1.00 3.53 N ATOM 0 H ARG A 32 -0.586 -6.261 -3.427 1.00 0.66 H new ATOM 0 HA ARG A 32 -2.498 -4.993 -1.507 1.00 0.63 H new ATOM 0 HB2 ARG A 32 -3.182 -6.526 -3.630 1.00 0.77 H new ATOM 0 HB3 ARG A 32 -2.795 -7.787 -2.476 1.00 0.77 H new ATOM 0 HG2 ARG A 32 -4.832 -5.562 -2.099 1.00 1.29 H new ATOM 0 HG3 ARG A 32 -5.183 -7.249 -2.417 1.00 1.29 H new ATOM 0 HD2 ARG A 32 -3.872 -7.696 -0.173 1.00 0.69 H new ATOM 0 HD3 ARG A 32 -4.139 -5.991 0.132 1.00 0.69 H new ATOM 0 HE ARG A 32 -6.127 -8.121 0.226 1.00 1.30 H new ATOM 0 HH11 ARG A 32 -8.305 -7.626 0.592 1.00 2.41 H new ATOM 0 HH12 ARG A 32 -8.841 -5.943 0.607 1.00 2.41 H new ATOM 0 HH21 ARG A 32 -5.639 -4.632 -0.144 1.00 3.53 H new ATOM 0 HH22 ARG A 32 -7.330 -4.246 0.190 1.00 3.53 H new ATOM 486 N LEU A 33 -1.571 -6.421 0.363 1.00 0.46 N ATOM 487 CA LEU A 33 -0.879 -6.933 1.519 1.00 0.46 C ATOM 488 C LEU A 33 -1.943 -7.447 2.495 1.00 0.57 C ATOM 489 O LEU A 33 -3.093 -7.001 2.438 1.00 0.70 O ATOM 490 CB LEU A 33 -0.023 -5.800 2.096 1.00 0.49 C ATOM 491 CG LEU A 33 -0.712 -4.421 2.083 1.00 0.46 C ATOM 492 CD1 LEU A 33 -0.203 -3.656 3.293 1.00 0.58 C ATOM 493 CD2 LEU A 33 -0.385 -3.584 0.842 1.00 0.81 C ATOM 0 H LEU A 33 -2.408 -5.893 0.611 1.00 0.46 H new ATOM 0 HA LEU A 33 -0.208 -7.760 1.289 1.00 0.46 H new ATOM 0 HB2 LEU A 33 0.247 -6.050 3.122 1.00 0.49 H new ATOM 0 HB3 LEU A 33 0.906 -5.736 1.529 1.00 0.49 H new ATOM 0 HG LEU A 33 -1.789 -4.589 2.089 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -0.667 -2.670 3.322 1.00 0.58 H new ATOM 0 HD12 LEU A 33 -0.455 -4.203 4.202 1.00 0.58 H new ATOM 0 HD13 LEU A 33 0.879 -3.545 3.225 1.00 0.58 H new ATOM 0 HD21 LEU A 33 -0.904 -2.627 0.901 1.00 0.81 H new ATOM 0 HD22 LEU A 33 0.690 -3.411 0.793 1.00 0.81 H new ATOM 0 HD23 LEU A 33 -0.708 -4.117 -0.052 1.00 0.81 H new ATOM 505 N PRO A 34 -1.595 -8.396 3.375 1.00 0.56 N ATOM 506 CA PRO A 34 -2.563 -9.176 4.141 1.00 0.66 C ATOM 507 C PRO A 34 -3.296 -8.357 5.212 1.00 0.83 C ATOM 508 O PRO A 34 -4.346 -8.777 5.684 1.00 1.07 O ATOM 509 CB PRO A 34 -1.774 -10.344 4.732 1.00 0.60 C ATOM 510 CG PRO A 34 -0.350 -9.806 4.827 1.00 0.53 C ATOM 511 CD PRO A 34 -0.234 -8.805 3.679 1.00 0.48 C ATOM 0 HA PRO A 34 -3.370 -9.525 3.497 1.00 0.66 H new ATOM 0 HB2 PRO A 34 -2.159 -10.633 5.710 1.00 0.60 H new ATOM 0 HB3 PRO A 34 -1.827 -11.227 4.095 1.00 0.60 H new ATOM 0 HG2 PRO A 34 -0.172 -9.327 5.789 1.00 0.53 H new ATOM 0 HG3 PRO A 34 0.383 -10.607 4.729 1.00 0.53 H new ATOM 0 HD2 PRO A 34 0.377 -7.949 3.966 1.00 0.48 H new ATOM 0 HD3 PRO A 34 0.242 -9.259 2.810 1.00 0.48 H new ATOM 519 N CYS A 35 -2.820 -7.141 5.505 1.00 0.77 N ATOM 520 CA CYS A 35 -3.495 -6.105 6.294 1.00 0.93 C ATOM 521 C CYS A 35 -4.785 -5.612 5.589 1.00 0.85 C ATOM 522 O CYS A 35 -5.407 -4.650 6.026 1.00 1.28 O ATOM 523 CB CYS A 35 -2.443 -4.982 6.440 1.00 1.17 C ATOM 524 SG CYS A 35 -2.815 -3.599 7.579 1.00 1.65 S ATOM 0 H CYS A 35 -1.902 -6.837 5.179 1.00 0.77 H new ATOM 0 HA CYS A 35 -3.829 -6.471 7.265 1.00 0.93 H new ATOM 0 HB2 CYS A 35 -1.509 -5.440 6.765 1.00 1.17 H new ATOM 0 HB3 CYS A 35 -2.265 -4.561 5.451 1.00 1.17 H new ATOM 0 HG CYS A 35 -1.716 -2.969 7.870 1.00 1.65 H new ATOM 529 N MET A 36 -5.201 -6.240 4.479 1.00 0.73 N ATOM 530 CA MET A 36 -6.295 -5.810 3.617 1.00 0.77 C ATOM 531 C MET A 36 -6.141 -4.348 3.208 1.00 0.74 C ATOM 532 O MET A 36 -7.118 -3.654 2.931 1.00 0.97 O ATOM 533 CB MET A 36 -7.661 -6.134 4.236 1.00 0.93 C ATOM 534 CG MET A 36 -7.778 -7.638 4.502 1.00 1.90 C ATOM 535 SD MET A 36 -9.474 -8.282 4.458 1.00 2.68 S ATOM 536 CE MET A 36 -10.172 -7.441 5.903 1.00 3.66 C ATOM 0 H MET A 36 -4.760 -7.099 4.149 1.00 0.73 H new ATOM 0 HA MET A 36 -6.246 -6.385 2.692 1.00 0.77 H new ATOM 0 HB2 MET A 36 -7.787 -5.582 5.167 1.00 0.93 H new ATOM 0 HB3 MET A 36 -8.458 -5.813 3.565 1.00 0.93 H new ATOM 0 HG2 MET A 36 -7.181 -8.172 3.763 1.00 1.90 H new ATOM 0 HG3 MET A 36 -7.346 -7.856 5.479 1.00 1.90 H new ATOM 0 HE1 MET A 36 -11.217 -7.728 6.021 1.00 3.66 H new ATOM 0 HE2 MET A 36 -9.614 -7.726 6.795 1.00 3.66 H new ATOM 0 HE3 MET A 36 -10.106 -6.362 5.763 1.00 3.66 H new ATOM 546 N HIS A 37 -4.890 -3.909 3.082 1.00 0.75 N ATOM 547 CA HIS A 37 -4.542 -2.566 2.664 1.00 0.68 C ATOM 548 C HIS A 37 -4.147 -2.656 1.172 1.00 0.63 C ATOM 549 O HIS A 37 -3.840 -3.745 0.676 1.00 0.99 O ATOM 550 CB HIS A 37 -3.474 -1.989 3.651 1.00 0.70 C ATOM 551 CG HIS A 37 -3.998 -1.006 4.710 1.00 0.82 C ATOM 552 ND1 HIS A 37 -3.551 -0.723 6.042 1.00 1.14 N ATOM 553 CD2 HIS A 37 -5.036 -0.152 4.433 1.00 0.92 C ATOM 554 CE1 HIS A 37 -4.391 0.219 6.497 1.00 1.24 C ATOM 555 NE2 HIS A 37 -5.277 0.590 5.561 1.00 1.11 N ATOM 0 H HIS A 37 -4.078 -4.495 3.273 1.00 0.75 H new ATOM 0 HA HIS A 37 -5.358 -1.845 2.717 1.00 0.68 H new ATOM 0 HB2 HIS A 37 -2.994 -2.823 4.164 1.00 0.70 H new ATOM 0 HB3 HIS A 37 -2.703 -1.487 3.067 1.00 0.70 H new ATOM 0 HD1 HIS A 37 -2.765 -1.146 6.536 1.00 1.14 H new ATOM 0 HD2 HIS A 37 -5.567 -0.078 3.496 1.00 0.92 H new ATOM 0 HE1 HIS A 37 -4.358 0.629 7.496 1.00 1.24 H new ATOM 563 N LEU A 38 -4.245 -1.557 0.416 1.00 0.70 N ATOM 564 CA LEU A 38 -3.983 -1.505 -1.027 1.00 0.66 C ATOM 565 C LEU A 38 -3.204 -0.225 -1.273 1.00 0.62 C ATOM 566 O LEU A 38 -3.762 0.853 -1.089 1.00 0.71 O ATOM 567 CB LEU A 38 -5.298 -1.449 -1.830 1.00 0.86 C ATOM 568 CG LEU A 38 -5.071 -1.230 -3.344 1.00 0.88 C ATOM 569 CD1 LEU A 38 -4.798 -2.554 -4.059 1.00 2.07 C ATOM 570 CD2 LEU A 38 -6.289 -0.565 -3.981 1.00 1.72 C ATOM 0 H LEU A 38 -4.517 -0.653 0.802 1.00 0.70 H new ATOM 0 HA LEU A 38 -3.437 -2.394 -1.343 1.00 0.66 H new ATOM 0 HB2 LEU A 38 -5.848 -2.378 -1.681 1.00 0.86 H new ATOM 0 HB3 LEU A 38 -5.921 -0.644 -1.441 1.00 0.86 H new ATOM 0 HG LEU A 38 -4.202 -0.581 -3.451 1.00 0.88 H new ATOM 0 HD11 LEU A 38 -4.642 -2.368 -5.122 1.00 2.07 H new ATOM 0 HD12 LEU A 38 -3.906 -3.018 -3.637 1.00 2.07 H new ATOM 0 HD13 LEU A 38 -5.650 -3.221 -3.928 1.00 2.07 H new ATOM 0 HD21 LEU A 38 -6.109 -0.420 -5.046 1.00 1.72 H new ATOM 0 HD22 LEU A 38 -7.164 -1.201 -3.844 1.00 1.72 H new ATOM 0 HD23 LEU A 38 -6.465 0.401 -3.508 1.00 1.72 H new ATOM 582 N PHE A 39 -1.939 -0.329 -1.673 1.00 0.66 N ATOM 583 CA PHE A 39 -1.054 0.824 -1.828 1.00 0.80 C ATOM 584 C PHE A 39 -0.380 0.756 -3.210 1.00 0.74 C ATOM 585 O PHE A 39 -0.662 -0.163 -3.968 1.00 0.91 O ATOM 586 CB PHE A 39 -0.036 0.800 -0.678 1.00 1.09 C ATOM 587 CG PHE A 39 -0.567 0.794 0.754 1.00 1.08 C ATOM 588 CD1 PHE A 39 -1.782 1.412 1.110 1.00 2.37 C ATOM 589 CD2 PHE A 39 0.180 0.153 1.758 1.00 1.38 C ATOM 590 CE1 PHE A 39 -2.262 1.348 2.429 1.00 2.47 C ATOM 591 CE2 PHE A 39 -0.284 0.099 3.082 1.00 1.41 C ATOM 592 CZ PHE A 39 -1.509 0.695 3.416 1.00 1.30 C ATOM 0 H PHE A 39 -1.496 -1.219 -1.900 1.00 0.66 H new ATOM 0 HA PHE A 39 -1.603 1.765 -1.780 1.00 0.80 H new ATOM 0 HB2 PHE A 39 0.590 -0.084 -0.805 1.00 1.09 H new ATOM 0 HB3 PHE A 39 0.613 1.669 -0.789 1.00 1.09 H new ATOM 0 HD1 PHE A 39 -2.351 1.941 0.360 1.00 2.37 H new ATOM 0 HD2 PHE A 39 1.125 -0.305 1.507 1.00 1.38 H new ATOM 0 HE1 PHE A 39 -3.209 1.801 2.682 1.00 2.47 H new ATOM 0 HE2 PHE A 39 0.300 -0.400 3.841 1.00 1.41 H new ATOM 0 HZ PHE A 39 -1.872 0.651 4.432 1.00 1.30 H new ATOM 602 N HIS A 40 0.497 1.695 -3.583 1.00 0.61 N ATOM 603 CA HIS A 40 1.173 1.615 -4.889 1.00 0.56 C ATOM 604 C HIS A 40 2.228 0.513 -4.899 1.00 0.54 C ATOM 605 O HIS A 40 2.943 0.364 -3.915 1.00 0.68 O ATOM 606 CB HIS A 40 1.937 2.897 -5.225 1.00 0.54 C ATOM 607 CG HIS A 40 1.097 4.075 -5.605 1.00 0.63 C ATOM 608 ND1 HIS A 40 0.983 5.242 -4.858 1.00 0.76 N ATOM 609 CD2 HIS A 40 0.462 4.231 -6.799 1.00 0.74 C ATOM 610 CE1 HIS A 40 0.262 6.088 -5.616 1.00 0.96 C ATOM 611 NE2 HIS A 40 -0.065 5.499 -6.786 1.00 0.93 N ATOM 0 H HIS A 40 0.753 2.503 -3.016 1.00 0.61 H new ATOM 0 HA HIS A 40 0.376 1.430 -5.609 1.00 0.56 H new ATOM 0 HB2 HIS A 40 2.545 3.171 -4.363 1.00 0.54 H new ATOM 0 HB3 HIS A 40 2.623 2.684 -6.045 1.00 0.54 H new ATOM 0 HD1 HIS A 40 1.366 5.420 -3.929 1.00 0.76 H new ATOM 0 HD2 HIS A 40 0.388 3.505 -7.595 1.00 0.74 H new ATOM 0 HE1 HIS A 40 -0.015 7.092 -5.330 1.00 0.96 H new ATOM 0 HE2 HIS A 40 -0.612 5.924 -7.535 1.00 0.93 H new ATOM 619 N GLN A 41 2.465 -0.110 -6.059 1.00 0.52 N ATOM 620 CA GLN A 41 3.581 -1.009 -6.381 1.00 0.50 C ATOM 621 C GLN A 41 4.942 -0.298 -6.486 1.00 0.73 C ATOM 622 O GLN A 41 5.876 -0.819 -7.087 1.00 1.84 O ATOM 623 CB GLN A 41 3.266 -1.709 -7.716 1.00 0.70 C ATOM 624 CG GLN A 41 3.102 -3.212 -7.546 1.00 1.34 C ATOM 625 CD GLN A 41 2.855 -3.903 -8.886 1.00 1.18 C ATOM 626 OE1 GLN A 41 3.761 -4.065 -9.689 1.00 1.45 O ATOM 627 NE2 GLN A 41 1.632 -4.341 -9.155 1.00 1.40 N ATOM 0 H GLN A 41 1.838 0.009 -6.855 1.00 0.52 H new ATOM 0 HA GLN A 41 3.673 -1.720 -5.560 1.00 0.50 H new ATOM 0 HB2 GLN A 41 2.353 -1.290 -8.138 1.00 0.70 H new ATOM 0 HB3 GLN A 41 4.067 -1.510 -8.428 1.00 0.70 H new ATOM 0 HG2 GLN A 41 3.997 -3.626 -7.081 1.00 1.34 H new ATOM 0 HG3 GLN A 41 2.270 -3.414 -6.872 1.00 1.34 H new ATOM 0 HE21 GLN A 41 0.880 -4.202 -8.480 1.00 1.40 H new ATOM 0 HE22 GLN A 41 1.443 -4.817 -10.037 1.00 1.40 H new ATOM 636 N VAL A 42 5.087 0.872 -5.874 1.00 0.78 N ATOM 637 CA VAL A 42 6.354 1.575 -5.743 1.00 0.73 C ATOM 638 C VAL A 42 6.511 1.893 -4.263 1.00 0.63 C ATOM 639 O VAL A 42 7.394 1.341 -3.610 1.00 0.54 O ATOM 640 CB VAL A 42 6.391 2.815 -6.657 1.00 0.89 C ATOM 641 CG1 VAL A 42 7.753 3.513 -6.565 1.00 0.92 C ATOM 642 CG2 VAL A 42 6.142 2.421 -8.118 1.00 1.19 C ATOM 0 H VAL A 42 4.306 1.369 -5.445 1.00 0.78 H new ATOM 0 HA VAL A 42 7.200 0.972 -6.072 1.00 0.73 H new ATOM 0 HB VAL A 42 5.606 3.493 -6.322 1.00 0.89 H new ATOM 0 HG11 VAL A 42 7.759 4.386 -7.218 1.00 0.92 H new ATOM 0 HG12 VAL A 42 7.932 3.827 -5.537 1.00 0.92 H new ATOM 0 HG13 VAL A 42 8.537 2.823 -6.875 1.00 0.92 H new ATOM 0 HG21 VAL A 42 6.173 3.312 -8.745 1.00 1.19 H new ATOM 0 HG22 VAL A 42 6.913 1.722 -8.443 1.00 1.19 H new ATOM 0 HG23 VAL A 42 5.164 1.949 -8.206 1.00 1.19 H new ATOM 652 N CYS A 43 5.593 2.700 -3.718 1.00 0.69 N ATOM 653 CA CYS A 43 5.551 3.059 -2.310 1.00 0.66 C ATOM 654 C CYS A 43 5.678 1.804 -1.443 1.00 0.61 C ATOM 655 O CYS A 43 6.572 1.699 -0.606 1.00 0.47 O ATOM 656 CB CYS A 43 4.205 3.734 -2.014 1.00 0.66 C ATOM 657 SG CYS A 43 3.904 5.154 -3.093 1.00 0.74 S ATOM 0 H CYS A 43 4.844 3.128 -4.263 1.00 0.69 H new ATOM 0 HA CYS A 43 6.376 3.735 -2.084 1.00 0.66 H new ATOM 0 HB2 CYS A 43 3.401 3.008 -2.138 1.00 0.66 H new ATOM 0 HB3 CYS A 43 4.184 4.059 -0.974 1.00 0.66 H new ATOM 662 N VAL A 44 4.755 0.853 -1.611 1.00 0.78 N ATOM 663 CA VAL A 44 4.727 -0.320 -0.761 1.00 0.78 C ATOM 664 C VAL A 44 5.755 -1.353 -1.171 1.00 0.69 C ATOM 665 O VAL A 44 6.061 -2.250 -0.397 1.00 0.64 O ATOM 666 CB VAL A 44 3.330 -0.920 -0.699 1.00 1.15 C ATOM 667 CG1 VAL A 44 3.037 -1.941 -1.797 1.00 1.37 C ATOM 668 CG2 VAL A 44 3.187 -1.624 0.643 1.00 1.30 C ATOM 0 H VAL A 44 4.027 0.880 -2.324 1.00 0.78 H new ATOM 0 HA VAL A 44 4.997 0.008 0.243 1.00 0.78 H new ATOM 0 HB VAL A 44 2.626 -0.099 -0.835 1.00 1.15 H new ATOM 0 HG11 VAL A 44 2.022 -2.319 -1.680 1.00 1.37 H new ATOM 0 HG12 VAL A 44 3.137 -1.465 -2.772 1.00 1.37 H new ATOM 0 HG13 VAL A 44 3.743 -2.768 -1.723 1.00 1.37 H new ATOM 0 HG21 VAL A 44 2.193 -2.066 0.718 1.00 1.30 H new ATOM 0 HG22 VAL A 44 3.940 -2.408 0.725 1.00 1.30 H new ATOM 0 HG23 VAL A 44 3.325 -0.903 1.449 1.00 1.30 H new ATOM 678 N ASP A 45 6.273 -1.256 -2.386 1.00 0.84 N ATOM 679 CA ASP A 45 7.305 -2.171 -2.832 1.00 1.08 C ATOM 680 C ASP A 45 8.534 -1.923 -1.963 1.00 0.92 C ATOM 681 O ASP A 45 8.974 -2.800 -1.221 1.00 1.03 O ATOM 682 CB ASP A 45 7.564 -1.987 -4.331 1.00 1.43 C ATOM 683 CG ASP A 45 7.798 -3.345 -4.984 1.00 2.47 C ATOM 684 OD1 ASP A 45 8.912 -3.553 -5.507 1.00 2.40 O ATOM 685 OD2 ASP A 45 6.848 -4.162 -4.925 1.00 3.99 O ATOM 0 H ASP A 45 5.996 -0.557 -3.075 1.00 0.84 H new ATOM 0 HA ASP A 45 7.006 -3.213 -2.717 1.00 1.08 H new ATOM 0 HB2 ASP A 45 6.714 -1.490 -4.798 1.00 1.43 H new ATOM 0 HB3 ASP A 45 8.432 -1.345 -4.484 1.00 1.43 H new ATOM 690 N GLN A 46 9.016 -0.679 -1.950 1.00 0.79 N ATOM 691 CA GLN A 46 10.093 -0.293 -1.053 1.00 0.91 C ATOM 692 C GLN A 46 9.693 -0.440 0.407 1.00 0.81 C ATOM 693 O GLN A 46 10.531 -0.776 1.233 1.00 1.09 O ATOM 694 CB GLN A 46 10.563 1.137 -1.353 1.00 0.93 C ATOM 695 CG GLN A 46 11.277 1.239 -2.707 1.00 1.11 C ATOM 696 CD GLN A 46 12.571 0.430 -2.729 1.00 2.39 C ATOM 697 OE1 GLN A 46 12.668 -0.595 -3.389 1.00 4.24 O ATOM 698 NE2 GLN A 46 13.591 0.864 -2.001 1.00 2.38 N ATOM 0 H GLN A 46 8.675 0.072 -2.550 1.00 0.79 H new ATOM 0 HA GLN A 46 10.926 -0.973 -1.229 1.00 0.91 H new ATOM 0 HB2 GLN A 46 9.705 1.809 -1.345 1.00 0.93 H new ATOM 0 HB3 GLN A 46 11.236 1.470 -0.563 1.00 0.93 H new ATOM 0 HG2 GLN A 46 10.613 0.884 -3.495 1.00 1.11 H new ATOM 0 HG3 GLN A 46 11.498 2.284 -2.923 1.00 1.11 H new ATOM 0 HE21 GLN A 46 13.500 1.720 -1.454 1.00 2.38 H new ATOM 0 HE22 GLN A 46 14.467 0.342 -1.988 1.00 2.38 H new ATOM 707 N ALA A 47 8.433 -0.214 0.768 1.00 0.46 N ATOM 708 CA ALA A 47 8.042 -0.418 2.152 1.00 0.47 C ATOM 709 C ALA A 47 8.298 -1.861 2.590 1.00 0.44 C ATOM 710 O ALA A 47 8.882 -2.079 3.645 1.00 0.55 O ATOM 711 CB ALA A 47 6.580 -0.053 2.330 1.00 0.51 C ATOM 0 H ALA A 47 7.690 0.100 0.143 1.00 0.46 H new ATOM 0 HA ALA A 47 8.649 0.230 2.784 1.00 0.47 H new ATOM 0 HB1 ALA A 47 6.290 -0.207 3.369 1.00 0.51 H new ATOM 0 HB2 ALA A 47 6.431 0.993 2.063 1.00 0.51 H new ATOM 0 HB3 ALA A 47 5.967 -0.682 1.685 1.00 0.51 H new ATOM 717 N LEU A 48 7.851 -2.840 1.799 1.00 0.41 N ATOM 718 CA LEU A 48 7.979 -4.262 2.068 1.00 0.55 C ATOM 719 C LEU A 48 9.451 -4.630 2.171 1.00 0.81 C ATOM 720 O LEU A 48 9.865 -5.173 3.193 1.00 0.80 O ATOM 721 CB LEU A 48 7.238 -5.048 0.971 1.00 0.68 C ATOM 722 CG LEU A 48 7.139 -6.566 1.217 1.00 0.86 C ATOM 723 CD1 LEU A 48 5.983 -7.129 0.381 1.00 1.22 C ATOM 724 CD2 LEU A 48 8.405 -7.335 0.832 1.00 1.04 C ATOM 0 H LEU A 48 7.371 -2.648 0.919 1.00 0.41 H new ATOM 0 HA LEU A 48 7.521 -4.522 3.022 1.00 0.55 H new ATOM 0 HB2 LEU A 48 6.231 -4.644 0.872 1.00 0.68 H new ATOM 0 HB3 LEU A 48 7.743 -4.881 0.020 1.00 0.68 H new ATOM 0 HG LEU A 48 6.985 -6.695 2.288 1.00 0.86 H new ATOM 0 HD11 LEU A 48 5.903 -8.203 0.547 1.00 1.22 H new ATOM 0 HD12 LEU A 48 5.052 -6.646 0.676 1.00 1.22 H new ATOM 0 HD13 LEU A 48 6.171 -6.938 -0.676 1.00 1.22 H new ATOM 0 HD21 LEU A 48 8.261 -8.397 1.033 1.00 1.04 H new ATOM 0 HD22 LEU A 48 8.610 -7.191 -0.229 1.00 1.04 H new ATOM 0 HD23 LEU A 48 9.247 -6.966 1.417 1.00 1.04 H new ATOM 736 N ILE A 49 10.247 -4.338 1.137 1.00 1.06 N ATOM 737 CA ILE A 49 11.658 -4.714 1.141 1.00 1.41 C ATOM 738 C ILE A 49 12.382 -4.086 2.336 1.00 1.50 C ATOM 739 O ILE A 49 13.272 -4.704 2.915 1.00 1.73 O ATOM 740 CB ILE A 49 12.344 -4.412 -0.208 1.00 1.63 C ATOM 741 CG1 ILE A 49 12.618 -2.922 -0.450 1.00 1.57 C ATOM 742 CG2 ILE A 49 11.564 -5.036 -1.374 1.00 1.65 C ATOM 743 CD1 ILE A 49 14.068 -2.553 -0.125 1.00 1.95 C ATOM 0 H ILE A 49 9.940 -3.848 0.297 1.00 1.06 H new ATOM 0 HA ILE A 49 11.720 -5.795 1.262 1.00 1.41 H new ATOM 0 HB ILE A 49 13.327 -4.881 -0.153 1.00 1.63 H new ATOM 0 HG12 ILE A 49 12.405 -2.677 -1.490 1.00 1.57 H new ATOM 0 HG13 ILE A 49 11.944 -2.324 0.163 1.00 1.57 H new ATOM 0 HG21 ILE A 49 12.069 -4.808 -2.313 1.00 1.65 H new ATOM 0 HG22 ILE A 49 11.515 -6.117 -1.242 1.00 1.65 H new ATOM 0 HG23 ILE A 49 10.554 -4.627 -1.397 1.00 1.65 H new ATOM 0 HD11 ILE A 49 14.223 -1.490 -0.309 1.00 1.95 H new ATOM 0 HD12 ILE A 49 14.274 -2.774 0.922 1.00 1.95 H new ATOM 0 HD13 ILE A 49 14.741 -3.132 -0.757 1.00 1.95 H new ATOM 755 N THR A 50 12.009 -2.864 2.724 1.00 1.38 N ATOM 756 CA THR A 50 12.588 -2.211 3.883 1.00 1.56 C ATOM 757 C THR A 50 12.137 -2.899 5.174 1.00 1.43 C ATOM 758 O THR A 50 12.939 -3.065 6.090 1.00 1.53 O ATOM 759 CB THR A 50 12.228 -0.718 3.864 1.00 1.61 C ATOM 760 OG1 THR A 50 12.932 -0.089 2.813 1.00 1.82 O ATOM 761 CG2 THR A 50 12.590 0.007 5.162 1.00 1.90 C ATOM 0 H THR A 50 11.302 -2.309 2.242 1.00 1.38 H new ATOM 0 HA THR A 50 13.674 -2.296 3.845 1.00 1.56 H new ATOM 0 HB THR A 50 11.147 -0.659 3.734 1.00 1.61 H new ATOM 0 HG1 THR A 50 12.399 -0.129 1.992 1.00 1.82 H new ATOM 0 HG21 THR A 50 12.310 1.057 5.082 1.00 1.90 H new ATOM 0 HG22 THR A 50 12.055 -0.449 5.995 1.00 1.90 H new ATOM 0 HG23 THR A 50 13.664 -0.070 5.334 1.00 1.90 H new ATOM 769 N ASN A 51 10.858 -3.264 5.289 1.00 1.20 N ATOM 770 CA ASN A 51 10.341 -3.958 6.457 1.00 1.03 C ATOM 771 C ASN A 51 9.047 -4.702 6.126 1.00 0.83 C ATOM 772 O ASN A 51 8.079 -4.126 5.638 1.00 0.88 O ATOM 773 CB ASN A 51 10.178 -3.022 7.676 1.00 1.17 C ATOM 774 CG ASN A 51 9.210 -1.838 7.588 1.00 2.62 C ATOM 775 OD1 ASN A 51 8.984 -1.172 8.595 1.00 3.24 O ATOM 776 ND2 ASN A 51 8.614 -1.532 6.447 1.00 4.47 N ATOM 0 H ASN A 51 10.156 -3.084 4.571 1.00 1.20 H new ATOM 0 HA ASN A 51 11.084 -4.701 6.745 1.00 1.03 H new ATOM 0 HB2 ASN A 51 9.868 -3.636 8.522 1.00 1.17 H new ATOM 0 HB3 ASN A 51 11.163 -2.622 7.916 1.00 1.17 H new ATOM 0 HD21 ASN A 51 7.968 -0.744 6.404 1.00 4.47 H new ATOM 0 HD22 ASN A 51 8.801 -2.084 5.610 1.00 4.47 H new ATOM 783 N LYS A 52 9.008 -5.996 6.443 1.00 0.71 N ATOM 784 CA LYS A 52 7.846 -6.855 6.248 1.00 0.73 C ATOM 785 C LYS A 52 6.781 -6.635 7.327 1.00 0.79 C ATOM 786 O LYS A 52 6.457 -7.548 8.089 1.00 1.62 O ATOM 787 CB LYS A 52 8.322 -8.301 6.197 1.00 0.83 C ATOM 788 CG LYS A 52 9.079 -8.701 7.475 1.00 2.10 C ATOM 789 CD LYS A 52 8.627 -10.093 7.887 1.00 2.82 C ATOM 790 CE LYS A 52 9.096 -10.461 9.294 1.00 4.19 C ATOM 791 NZ LYS A 52 8.166 -9.930 10.309 1.00 5.62 N ATOM 0 H LYS A 52 9.804 -6.485 6.852 1.00 0.71 H new ATOM 0 HA LYS A 52 7.361 -6.601 5.306 1.00 0.73 H new ATOM 0 HB2 LYS A 52 7.465 -8.961 6.061 1.00 0.83 H new ATOM 0 HB3 LYS A 52 8.971 -8.439 5.332 1.00 0.83 H new ATOM 0 HG2 LYS A 52 10.154 -8.689 7.298 1.00 2.10 H new ATOM 0 HG3 LYS A 52 8.879 -7.986 8.273 1.00 2.10 H new ATOM 0 HD2 LYS A 52 7.539 -10.148 7.843 1.00 2.82 H new ATOM 0 HD3 LYS A 52 9.012 -10.823 7.175 1.00 2.82 H new ATOM 0 HE2 LYS A 52 9.165 -11.545 9.388 1.00 4.19 H new ATOM 0 HE3 LYS A 52 10.096 -10.062 9.465 1.00 4.19 H new ATOM 0 HZ1 LYS A 52 8.529 -10.147 11.259 1.00 5.62 H new ATOM 0 HZ2 LYS A 52 8.082 -8.899 10.197 1.00 5.62 H new ATOM 0 HZ3 LYS A 52 7.231 -10.369 10.187 1.00 5.62 H new ATOM 805 N LYS A 53 6.211 -5.433 7.393 1.00 0.66 N ATOM 806 CA LYS A 53 5.199 -5.084 8.379 1.00 0.75 C ATOM 807 C LYS A 53 4.308 -4.003 7.781 1.00 0.70 C ATOM 808 O LYS A 53 4.814 -2.969 7.351 1.00 0.87 O ATOM 809 CB LYS A 53 5.882 -4.631 9.681 1.00 1.20 C ATOM 810 CG LYS A 53 6.834 -3.436 9.496 1.00 2.24 C ATOM 811 CD LYS A 53 6.209 -2.088 9.878 1.00 3.32 C ATOM 812 CE LYS A 53 6.758 -1.659 11.241 1.00 3.68 C ATOM 813 NZ LYS A 53 6.250 -0.334 11.648 1.00 5.05 N ATOM 0 H LYS A 53 6.443 -4.670 6.757 1.00 0.66 H new ATOM 0 HA LYS A 53 4.576 -5.943 8.630 1.00 0.75 H new ATOM 0 HB2 LYS A 53 5.116 -4.365 10.409 1.00 1.20 H new ATOM 0 HB3 LYS A 53 6.441 -5.469 10.098 1.00 1.20 H new ATOM 0 HG2 LYS A 53 7.727 -3.597 10.100 1.00 2.24 H new ATOM 0 HG3 LYS A 53 7.156 -3.396 8.455 1.00 2.24 H new ATOM 0 HD2 LYS A 53 6.442 -1.337 9.124 1.00 3.32 H new ATOM 0 HD3 LYS A 53 5.123 -2.173 9.918 1.00 3.32 H new ATOM 0 HE2 LYS A 53 6.483 -2.399 11.992 1.00 3.68 H new ATOM 0 HE3 LYS A 53 7.847 -1.634 11.202 1.00 3.68 H new ATOM 0 HZ1 LYS A 53 6.645 -0.081 12.576 1.00 5.05 H new ATOM 0 HZ2 LYS A 53 6.534 0.378 10.945 1.00 5.05 H new ATOM 0 HZ3 LYS A 53 5.212 -0.364 11.711 1.00 5.05 H new ATOM 827 N CYS A 54 2.996 -4.228 7.728 1.00 0.63 N ATOM 828 CA CYS A 54 2.093 -3.237 7.175 1.00 0.67 C ATOM 829 C CYS A 54 2.038 -2.057 8.147 1.00 0.69 C ATOM 830 O CYS A 54 1.954 -2.265 9.364 1.00 0.72 O ATOM 831 CB CYS A 54 0.692 -3.843 7.019 1.00 0.78 C ATOM 832 SG CYS A 54 -0.441 -2.636 6.255 1.00 0.95 S ATOM 0 H CYS A 54 2.544 -5.081 8.059 1.00 0.63 H new ATOM 0 HA CYS A 54 2.442 -2.909 6.196 1.00 0.67 H new ATOM 0 HB2 CYS A 54 0.744 -4.742 6.405 1.00 0.78 H new ATOM 0 HB3 CYS A 54 0.309 -4.145 7.994 1.00 0.78 H new ATOM 0 HG CYS A 54 -1.661 -2.893 6.622 1.00 0.95 H new ATOM 837 N PRO A 55 2.028 -0.816 7.644 1.00 0.84 N ATOM 838 CA PRO A 55 1.716 0.319 8.470 1.00 1.27 C ATOM 839 C PRO A 55 0.229 0.317 8.858 1.00 1.77 C ATOM 840 O PRO A 55 -0.653 -0.319 8.222 1.00 3.59 O ATOM 841 CB PRO A 55 2.136 1.547 7.660 1.00 1.46 C ATOM 842 CG PRO A 55 1.931 1.082 6.222 1.00 1.24 C ATOM 843 CD PRO A 55 2.309 -0.397 6.281 1.00 0.92 C ATOM 0 HA PRO A 55 2.248 0.305 9.421 1.00 1.27 H new ATOM 0 HB2 PRO A 55 1.524 2.417 7.896 1.00 1.46 H new ATOM 0 HB3 PRO A 55 3.172 1.825 7.853 1.00 1.46 H new ATOM 0 HG2 PRO A 55 0.901 1.222 5.896 1.00 1.24 H new ATOM 0 HG3 PRO A 55 2.564 1.633 5.526 1.00 1.24 H new ATOM 0 HD2 PRO A 55 1.730 -0.979 5.564 1.00 0.92 H new ATOM 0 HD3 PRO A 55 3.361 -0.543 6.034 1.00 0.92 H new ATOM 851 N ILE A 56 0.034 1.054 9.963 1.00 1.30 N ATOM 852 CA ILE A 56 -1.180 1.208 10.747 1.00 1.42 C ATOM 853 C ILE A 56 -1.910 -0.134 10.736 1.00 1.36 C ATOM 854 O ILE A 56 -2.996 -0.261 10.180 1.00 2.34 O ATOM 855 CB ILE A 56 -1.966 2.439 10.249 1.00 1.71 C ATOM 856 CG1 ILE A 56 -1.092 3.717 10.234 1.00 2.45 C ATOM 857 CG2 ILE A 56 -3.211 2.707 11.107 1.00 2.78 C ATOM 858 CD1 ILE A 56 -0.637 4.214 11.614 1.00 3.88 C ATOM 0 H ILE A 56 0.798 1.603 10.358 1.00 1.30 H new ATOM 0 HA ILE A 56 -0.996 1.434 11.798 1.00 1.42 H new ATOM 0 HB ILE A 56 -2.273 2.203 9.230 1.00 1.71 H new ATOM 0 HG12 ILE A 56 -0.209 3.527 9.625 1.00 2.45 H new ATOM 0 HG13 ILE A 56 -1.651 4.514 9.744 1.00 2.45 H new ATOM 0 HG21 ILE A 56 -3.736 3.582 10.723 1.00 2.78 H new ATOM 0 HG22 ILE A 56 -3.872 1.841 11.069 1.00 2.78 H new ATOM 0 HG23 ILE A 56 -2.910 2.889 12.139 1.00 2.78 H new ATOM 0 HD11 ILE A 56 -0.031 5.113 11.496 1.00 3.88 H new ATOM 0 HD12 ILE A 56 -1.511 4.443 12.224 1.00 3.88 H new ATOM 0 HD13 ILE A 56 -0.046 3.440 12.103 1.00 3.88 H new ATOM 870 N CYS A 57 -1.204 -1.134 11.284 1.00 1.15 N ATOM 871 CA CYS A 57 -1.561 -2.545 11.375 1.00 1.03 C ATOM 872 C CYS A 57 -0.600 -3.195 12.379 1.00 1.13 C ATOM 873 O CYS A 57 -1.028 -3.757 13.381 1.00 2.05 O ATOM 874 CB CYS A 57 -1.306 -3.241 10.030 1.00 1.34 C ATOM 875 SG CYS A 57 -2.605 -2.972 8.795 1.00 1.22 S ATOM 0 H CYS A 57 -0.294 -0.954 11.708 1.00 1.15 H new ATOM 0 HA CYS A 57 -2.609 -2.637 11.662 1.00 1.03 H new ATOM 0 HB2 CYS A 57 -0.357 -2.888 9.625 1.00 1.34 H new ATOM 0 HB3 CYS A 57 -1.201 -4.312 10.202 1.00 1.34 H new ATOM 0 HG CYS A 57 -2.856 -4.089 8.179 1.00 1.22 H new ATOM 880 N ARG A 58 0.709 -3.150 12.081 1.00 1.02 N ATOM 881 CA ARG A 58 1.733 -3.976 12.723 1.00 0.97 C ATOM 882 C ARG A 58 1.401 -5.458 12.531 1.00 0.93 C ATOM 883 O ARG A 58 1.330 -6.220 13.491 1.00 1.61 O ATOM 884 CB ARG A 58 1.916 -3.592 14.206 1.00 1.18 C ATOM 885 CG ARG A 58 3.226 -4.149 14.789 1.00 1.46 C ATOM 886 CD ARG A 58 3.194 -4.108 16.321 1.00 1.87 C ATOM 887 NE ARG A 58 4.429 -4.658 16.903 1.00 2.76 N ATOM 888 CZ ARG A 58 4.635 -4.880 18.208 1.00 3.54 C ATOM 889 NH1 ARG A 58 5.790 -5.400 18.626 1.00 4.61 N ATOM 890 NH2 ARG A 58 3.686 -4.579 19.096 1.00 3.73 N ATOM 0 H ARG A 58 1.088 -2.523 11.371 1.00 1.02 H new ATOM 0 HA ARG A 58 2.694 -3.789 12.244 1.00 0.97 H new ATOM 0 HB2 ARG A 58 1.909 -2.506 14.303 1.00 1.18 H new ATOM 0 HB3 ARG A 58 1.073 -3.969 14.785 1.00 1.18 H new ATOM 0 HG2 ARG A 58 3.374 -5.174 14.450 1.00 1.46 H new ATOM 0 HG3 ARG A 58 4.071 -3.566 14.422 1.00 1.46 H new ATOM 0 HD2 ARG A 58 3.060 -3.079 16.655 1.00 1.87 H new ATOM 0 HD3 ARG A 58 2.336 -4.675 16.683 1.00 1.87 H new ATOM 0 HE ARG A 58 5.188 -4.888 16.262 1.00 2.76 H new ATOM 0 HH11 ARG A 58 6.520 -5.630 17.951 1.00 4.61 H new ATOM 0 HH12 ARG A 58 5.944 -5.568 19.620 1.00 4.61 H new ATOM 0 HH21 ARG A 58 2.802 -4.179 18.782 1.00 3.73 H new ATOM 0 HH22 ARG A 58 3.845 -4.749 20.089 1.00 3.73 H new ATOM 904 N VAL A 59 1.257 -5.879 11.273 1.00 0.89 N ATOM 905 CA VAL A 59 1.016 -7.268 10.907 1.00 0.75 C ATOM 906 C VAL A 59 2.057 -7.644 9.859 1.00 0.67 C ATOM 907 O VAL A 59 2.495 -6.788 9.094 1.00 0.75 O ATOM 908 CB VAL A 59 -0.425 -7.446 10.397 1.00 0.76 C ATOM 909 CG1 VAL A 59 -0.713 -8.900 10.003 1.00 1.33 C ATOM 910 CG2 VAL A 59 -1.427 -7.059 11.492 1.00 1.46 C ATOM 0 H VAL A 59 1.306 -5.251 10.470 1.00 0.89 H new ATOM 0 HA VAL A 59 1.115 -7.930 11.767 1.00 0.75 H new ATOM 0 HB VAL A 59 -0.531 -6.803 9.523 1.00 0.76 H new ATOM 0 HG11 VAL A 59 -1.740 -8.984 9.648 1.00 1.33 H new ATOM 0 HG12 VAL A 59 -0.029 -9.204 9.211 1.00 1.33 H new ATOM 0 HG13 VAL A 59 -0.574 -9.546 10.870 1.00 1.33 H new ATOM 0 HG21 VAL A 59 -2.443 -7.189 11.118 1.00 1.46 H new ATOM 0 HG22 VAL A 59 -1.277 -7.695 12.364 1.00 1.46 H new ATOM 0 HG23 VAL A 59 -1.275 -6.017 11.773 1.00 1.46 H new ATOM 920 N ASP A 60 2.482 -8.905 9.858 1.00 0.60 N ATOM 921 CA ASP A 60 3.464 -9.423 8.915 1.00 0.62 C ATOM 922 C ASP A 60 2.857 -9.454 7.517 1.00 0.53 C ATOM 923 O ASP A 60 1.682 -9.784 7.368 1.00 0.56 O ATOM 924 CB ASP A 60 3.857 -10.843 9.332 1.00 0.81 C ATOM 925 CG ASP A 60 5.083 -11.340 8.576 1.00 1.07 C ATOM 926 OD1 ASP A 60 6.121 -11.509 9.255 1.00 2.01 O ATOM 927 OD2 ASP A 60 5.000 -11.497 7.338 1.00 2.09 O ATOM 0 H ASP A 60 2.148 -9.604 10.522 1.00 0.60 H new ATOM 0 HA ASP A 60 4.346 -8.783 8.912 1.00 0.62 H new ATOM 0 HB2 ASP A 60 4.058 -10.864 10.403 1.00 0.81 H new ATOM 0 HB3 ASP A 60 3.021 -11.519 9.151 1.00 0.81 H new ATOM 932 N ILE A 61 3.645 -9.124 6.493 1.00 0.49 N ATOM 933 CA ILE A 61 3.194 -9.183 5.110 1.00 0.46 C ATOM 934 C ILE A 61 4.039 -10.088 4.215 1.00 0.50 C ATOM 935 O ILE A 61 3.633 -10.378 3.095 1.00 0.54 O ATOM 936 CB ILE A 61 3.145 -7.776 4.539 1.00 0.46 C ATOM 937 CG1 ILE A 61 4.560 -7.190 4.475 1.00 0.55 C ATOM 938 CG2 ILE A 61 2.238 -6.868 5.376 1.00 0.43 C ATOM 939 CD1 ILE A 61 4.513 -5.936 3.636 1.00 0.52 C ATOM 0 H ILE A 61 4.609 -8.810 6.602 1.00 0.49 H new ATOM 0 HA ILE A 61 2.200 -9.631 5.124 1.00 0.46 H new ATOM 0 HB ILE A 61 2.730 -7.832 3.533 1.00 0.46 H new ATOM 0 HG12 ILE A 61 4.923 -6.963 5.477 1.00 0.55 H new ATOM 0 HG13 ILE A 61 5.251 -7.912 4.041 1.00 0.55 H new ATOM 0 HG21 ILE A 61 2.224 -5.868 4.942 1.00 0.43 H new ATOM 0 HG22 ILE A 61 1.226 -7.274 5.386 1.00 0.43 H new ATOM 0 HG23 ILE A 61 2.618 -6.815 6.396 1.00 0.43 H new ATOM 0 HD11 ILE A 61 5.510 -5.501 3.576 1.00 0.52 H new ATOM 0 HD12 ILE A 61 4.164 -6.182 2.633 1.00 0.52 H new ATOM 0 HD13 ILE A 61 3.831 -5.219 4.092 1.00 0.52 H new ATOM 951 N GLU A 62 5.209 -10.502 4.696 1.00 0.52 N ATOM 952 CA GLU A 62 6.056 -11.505 4.050 1.00 0.58 C ATOM 953 C GLU A 62 5.233 -12.767 3.803 1.00 0.63 C ATOM 954 O GLU A 62 5.286 -13.349 2.725 1.00 2.05 O ATOM 955 CB GLU A 62 7.272 -11.811 4.945 1.00 0.64 C ATOM 956 CG GLU A 62 8.589 -11.353 4.314 1.00 1.32 C ATOM 957 CD GLU A 62 9.065 -12.347 3.262 1.00 2.12 C ATOM 958 OE1 GLU A 62 9.717 -13.333 3.672 1.00 2.50 O ATOM 959 OE2 GLU A 62 8.756 -12.109 2.076 1.00 3.73 O ATOM 0 H GLU A 62 5.604 -10.142 5.565 1.00 0.52 H new ATOM 0 HA GLU A 62 6.421 -11.128 3.095 1.00 0.58 H new ATOM 0 HB2 GLU A 62 7.143 -11.319 5.909 1.00 0.64 H new ATOM 0 HB3 GLU A 62 7.318 -12.883 5.138 1.00 0.64 H new ATOM 0 HG2 GLU A 62 8.456 -10.372 3.859 1.00 1.32 H new ATOM 0 HG3 GLU A 62 9.349 -11.245 5.088 1.00 1.32 H new