USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=11 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 139:sc= -1.85! USER MOD Set 1.2: A 20 CYS SG : rot -65:sc= -2.86! USER MOD Set 1.3: A 40 HIS : no HD1:sc= -0.887 X(o=-5.4,f=-5.8) USER MOD Set 1.4: A 43 CYS SG : rot -166:sc= 0.239 USER MOD Set 2.1: A 35 CYS SG : rot -177:sc= -1.95! USER MOD Set 2.2: A 37 HIS : no HE2:sc= -0.107 K(o=-2.1,f=-3.4) USER MOD Set 2.3: A 54 CYS SG : rot -125:sc= 0.675 USER MOD Set 2.4: A 57 CYS SG : rot 173:sc= -0.739! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -37: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= 0.695 K(o=0.69,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.18) USER MOD Single : A 50 THR OG1 : rot 91:sc= 0.755 USER MOD Single : A 51 ASN : amide:sc= -0.725 K(o=-0.73,f=-0.023) USER MOD Single : A 52 LYS NZ :NH3+ -159:sc= 1.15 (180deg=0.762) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.110 5.902 -2.514 1.00 1.54 N ATOM 201 CA GLU A 15 -8.014 5.045 -2.089 1.00 1.70 C ATOM 202 C GLU A 15 -6.698 5.827 -1.955 1.00 1.65 C ATOM 203 O GLU A 15 -6.288 6.552 -2.853 1.00 1.76 O ATOM 204 CB GLU A 15 -7.939 3.797 -2.982 1.00 1.85 C ATOM 205 CG GLU A 15 -9.339 3.176 -3.135 1.00 2.60 C ATOM 206 CD GLU A 15 -9.265 1.673 -3.395 1.00 3.67 C ATOM 207 OE1 GLU A 15 -8.883 1.293 -4.521 1.00 3.13 O ATOM 208 OE2 GLU A 15 -9.513 0.921 -2.421 1.00 5.39 O ATOM 0 HA GLU A 15 -8.209 4.679 -1.081 1.00 1.70 H new ATOM 0 HB2 GLU A 15 -7.541 4.063 -3.961 1.00 1.85 H new ATOM 0 HB3 GLU A 15 -7.254 3.069 -2.547 1.00 1.85 H new ATOM 0 HG2 GLU A 15 -9.920 3.361 -2.231 1.00 2.60 H new ATOM 0 HG3 GLU A 15 -9.865 3.662 -3.957 1.00 2.60 H new ATOM 215 N LYS A 16 -6.010 5.739 -0.812 1.00 1.58 N ATOM 216 CA LYS A 16 -4.765 6.483 -0.624 1.00 1.55 C ATOM 217 C LYS A 16 -3.683 5.591 -0.035 1.00 1.49 C ATOM 218 O LYS A 16 -3.907 4.842 0.913 1.00 1.56 O ATOM 219 CB LYS A 16 -4.956 7.772 0.194 1.00 1.68 C ATOM 220 CG LYS A 16 -5.907 7.574 1.364 1.00 2.03 C ATOM 221 CD LYS A 16 -5.847 8.718 2.381 1.00 2.12 C ATOM 222 CE LYS A 16 -6.318 10.031 1.746 1.00 2.27 C ATOM 223 NZ LYS A 16 -6.549 11.082 2.761 1.00 2.86 N ATOM 0 H LYS A 16 -6.291 5.168 -0.015 1.00 1.58 H new ATOM 0 HA LYS A 16 -4.435 6.805 -1.612 1.00 1.55 H new ATOM 0 HB2 LYS A 16 -3.989 8.110 0.567 1.00 1.68 H new ATOM 0 HB3 LYS A 16 -5.340 8.559 -0.455 1.00 1.68 H new ATOM 0 HG2 LYS A 16 -6.926 7.483 0.986 1.00 2.03 H new ATOM 0 HG3 LYS A 16 -5.668 6.636 1.865 1.00 2.03 H new ATOM 0 HD2 LYS A 16 -6.472 8.480 3.242 1.00 2.12 H new ATOM 0 HD3 LYS A 16 -4.827 8.831 2.749 1.00 2.12 H new ATOM 0 HE2 LYS A 16 -5.573 10.376 1.029 1.00 2.27 H new ATOM 0 HE3 LYS A 16 -7.238 9.855 1.189 1.00 2.27 H new ATOM 0 HZ1 LYS A 16 -6.866 11.954 2.292 1.00 2.86 H new ATOM 0 HZ2 LYS A 16 -7.279 10.764 3.430 1.00 2.86 H new ATOM 0 HZ3 LYS A 16 -5.665 11.268 3.276 1.00 2.86 H new ATOM 237 N CYS A 17 -2.500 5.723 -0.627 1.00 1.39 N ATOM 238 CA CYS A 17 -1.229 5.180 -0.207 1.00 1.32 C ATOM 239 C CYS A 17 -0.949 5.705 1.203 1.00 1.35 C ATOM 240 O CYS A 17 -0.985 6.915 1.419 1.00 1.45 O ATOM 241 CB CYS A 17 -0.210 5.775 -1.187 1.00 1.34 C ATOM 242 SG CYS A 17 1.372 4.885 -1.279 1.00 0.96 S ATOM 0 H CYS A 17 -2.407 6.262 -1.488 1.00 1.39 H new ATOM 0 HA CYS A 17 -1.197 4.091 -0.199 1.00 1.32 H new ATOM 0 HB2 CYS A 17 -0.655 5.799 -2.182 1.00 1.34 H new ATOM 0 HB3 CYS A 17 -0.013 6.808 -0.901 1.00 1.34 H new ATOM 0 HG CYS A 17 1.763 4.822 -2.517 1.00 0.96 H new ATOM 247 N THR A 18 -0.630 4.834 2.161 1.00 1.38 N ATOM 248 CA THR A 18 -0.231 5.294 3.485 1.00 1.49 C ATOM 249 C THR A 18 1.237 5.723 3.482 1.00 1.39 C ATOM 250 O THR A 18 1.657 6.499 4.329 1.00 1.47 O ATOM 251 CB THR A 18 -0.534 4.214 4.529 1.00 1.57 C ATOM 252 OG1 THR A 18 -0.718 4.772 5.808 1.00 1.75 O ATOM 253 CG2 THR A 18 0.584 3.179 4.608 1.00 1.49 C ATOM 0 H THR A 18 -0.640 3.821 2.045 1.00 1.38 H new ATOM 0 HA THR A 18 -0.812 6.175 3.758 1.00 1.49 H new ATOM 0 HB THR A 18 -1.455 3.727 4.208 1.00 1.57 H new ATOM 0 HG1 THR A 18 -0.099 5.522 5.930 1.00 1.75 H new ATOM 0 HG21 THR A 18 0.334 2.430 5.359 1.00 1.49 H new ATOM 0 HG22 THR A 18 0.702 2.696 3.638 1.00 1.49 H new ATOM 0 HG23 THR A 18 1.517 3.671 4.884 1.00 1.49 H new ATOM 261 N ILE A 19 2.041 5.205 2.550 1.00 1.22 N ATOM 262 CA ILE A 19 3.474 5.406 2.555 1.00 1.19 C ATOM 263 C ILE A 19 3.796 6.777 1.963 1.00 1.24 C ATOM 264 O ILE A 19 4.501 7.558 2.593 1.00 1.37 O ATOM 265 CB ILE A 19 4.114 4.232 1.809 1.00 1.05 C ATOM 266 CG1 ILE A 19 4.009 2.972 2.687 1.00 1.06 C ATOM 267 CG2 ILE A 19 5.582 4.510 1.488 1.00 1.03 C ATOM 268 CD1 ILE A 19 4.005 1.706 1.836 1.00 1.02 C ATOM 0 H ILE A 19 1.706 4.635 1.773 1.00 1.22 H new ATOM 0 HA ILE A 19 3.889 5.415 3.563 1.00 1.19 H new ATOM 0 HB ILE A 19 3.586 4.087 0.866 1.00 1.05 H new ATOM 0 HG12 ILE A 19 4.845 2.941 3.385 1.00 1.06 H new ATOM 0 HG13 ILE A 19 3.097 3.016 3.283 1.00 1.06 H new ATOM 0 HG21 ILE A 19 6.006 3.657 0.958 1.00 1.03 H new ATOM 0 HG22 ILE A 19 5.655 5.399 0.862 1.00 1.03 H new ATOM 0 HG23 ILE A 19 6.133 4.672 2.415 1.00 1.03 H new ATOM 0 HD11 ILE A 19 3.930 0.832 2.484 1.00 1.02 H new ATOM 0 HD12 ILE A 19 3.154 1.728 1.156 1.00 1.02 H new ATOM 0 HD13 ILE A 19 4.929 1.652 1.260 1.00 1.02 H new ATOM 280 N CYS A 20 3.279 7.089 0.767 1.00 1.17 N ATOM 281 CA CYS A 20 3.477 8.411 0.179 1.00 1.25 C ATOM 282 C CYS A 20 2.356 9.376 0.596 1.00 1.29 C ATOM 283 O CYS A 20 2.317 10.498 0.098 1.00 1.24 O ATOM 284 CB CYS A 20 3.580 8.295 -1.352 1.00 1.34 C ATOM 285 SG CYS A 20 2.104 7.582 -2.129 1.00 1.33 S ATOM 0 H CYS A 20 2.727 6.448 0.197 1.00 1.17 H new ATOM 0 HA CYS A 20 4.413 8.825 0.555 1.00 1.25 H new ATOM 0 HB2 CYS A 20 3.759 9.285 -1.772 1.00 1.34 H new ATOM 0 HB3 CYS A 20 4.445 7.681 -1.604 1.00 1.34 H new ATOM 0 HG CYS A 20 1.961 6.350 -1.739 1.00 1.33 H new ATOM 290 N LEU A 21 1.461 8.951 1.501 1.00 1.48 N ATOM 291 CA LEU A 21 0.329 9.718 2.020 1.00 1.68 C ATOM 292 C LEU A 21 -0.329 10.553 0.923 1.00 1.76 C ATOM 293 O LEU A 21 -0.505 11.764 1.044 1.00 2.06 O ATOM 294 CB LEU A 21 0.754 10.544 3.244 1.00 1.85 C ATOM 295 CG LEU A 21 1.150 9.651 4.431 1.00 1.82 C ATOM 296 CD1 LEU A 21 1.819 10.487 5.520 1.00 1.97 C ATOM 297 CD2 LEU A 21 -0.066 8.950 5.052 1.00 1.84 C ATOM 0 H LEU A 21 1.514 8.017 1.908 1.00 1.48 H new ATOM 0 HA LEU A 21 -0.439 9.024 2.362 1.00 1.68 H new ATOM 0 HB2 LEU A 21 1.594 11.184 2.976 1.00 1.85 H new ATOM 0 HB3 LEU A 21 -0.064 11.200 3.541 1.00 1.85 H new ATOM 0 HG LEU A 21 1.836 8.898 4.044 1.00 1.82 H new ATOM 0 HD11 LEU A 21 2.095 9.843 6.355 1.00 1.97 H new ATOM 0 HD12 LEU A 21 2.714 10.961 5.117 1.00 1.97 H new ATOM 0 HD13 LEU A 21 1.127 11.254 5.867 1.00 1.97 H new ATOM 0 HD21 LEU A 21 0.259 8.329 5.887 1.00 1.84 H new ATOM 0 HD22 LEU A 21 -0.774 9.698 5.410 1.00 1.84 H new ATOM 0 HD23 LEU A 21 -0.548 8.324 4.301 1.00 1.84 H new ATOM 309 N SER A 22 -0.724 9.880 -0.154 1.00 1.60 N ATOM 310 CA SER A 22 -1.345 10.505 -1.306 1.00 1.68 C ATOM 311 C SER A 22 -2.400 9.564 -1.864 1.00 1.67 C ATOM 312 O SER A 22 -2.304 8.350 -1.692 1.00 1.60 O ATOM 313 CB SER A 22 -0.270 10.833 -2.347 1.00 1.62 C ATOM 314 OG SER A 22 -0.039 12.225 -2.336 1.00 2.35 O ATOM 0 H SER A 22 -0.618 8.870 -0.247 1.00 1.60 H new ATOM 0 HA SER A 22 -1.832 11.439 -1.024 1.00 1.68 H new ATOM 0 HB2 SER A 22 0.651 10.295 -2.121 1.00 1.62 H new ATOM 0 HB3 SER A 22 -0.592 10.511 -3.337 1.00 1.62 H new ATOM 0 HG SER A 22 0.649 12.448 -2.997 1.00 2.35 H new ATOM 320 N ILE A 23 -3.425 10.123 -2.504 1.00 1.76 N ATOM 321 CA ILE A 23 -4.448 9.361 -3.192 1.00 1.76 C ATOM 322 C ILE A 23 -3.772 8.606 -4.346 1.00 1.71 C ATOM 323 O ILE A 23 -2.691 8.980 -4.806 1.00 1.73 O ATOM 324 CB ILE A 23 -5.520 10.361 -3.671 1.00 1.88 C ATOM 325 CG1 ILE A 23 -6.307 10.955 -2.486 1.00 1.99 C ATOM 326 CG2 ILE A 23 -6.484 9.774 -4.699 1.00 1.91 C ATOM 327 CD1 ILE A 23 -7.427 10.043 -1.972 1.00 2.10 C ATOM 0 H ILE A 23 -3.564 11.132 -2.556 1.00 1.76 H new ATOM 0 HA ILE A 23 -4.936 8.622 -2.556 1.00 1.76 H new ATOM 0 HB ILE A 23 -4.970 11.158 -4.171 1.00 1.88 H new ATOM 0 HG12 ILE A 23 -5.616 11.162 -1.669 1.00 1.99 H new ATOM 0 HG13 ILE A 23 -6.738 11.909 -2.789 1.00 1.99 H new ATOM 0 HG21 ILE A 23 -7.210 10.532 -4.991 1.00 1.91 H new ATOM 0 HG22 ILE A 23 -5.926 9.449 -5.577 1.00 1.91 H new ATOM 0 HG23 ILE A 23 -7.005 8.921 -4.264 1.00 1.91 H new ATOM 0 HD11 ILE A 23 -7.936 10.527 -1.139 1.00 2.10 H new ATOM 0 HD12 ILE A 23 -8.141 9.856 -2.774 1.00 2.10 H new ATOM 0 HD13 ILE A 23 -7.001 9.097 -1.637 1.00 2.10 H new ATOM 339 N LEU A 24 -4.405 7.523 -4.783 1.00 1.66 N ATOM 340 CA LEU A 24 -3.995 6.645 -5.854 1.00 1.64 C ATOM 341 C LEU A 24 -4.839 6.998 -7.081 1.00 1.72 C ATOM 342 O LEU A 24 -5.201 8.153 -7.280 1.00 1.80 O ATOM 343 CB LEU A 24 -4.244 5.207 -5.361 1.00 1.59 C ATOM 344 CG LEU A 24 -3.496 4.923 -4.055 1.00 1.56 C ATOM 345 CD1 LEU A 24 -3.899 3.582 -3.470 1.00 1.52 C ATOM 346 CD2 LEU A 24 -2.005 4.913 -4.337 1.00 1.57 C ATOM 0 H LEU A 24 -5.283 7.220 -4.361 1.00 1.66 H new ATOM 0 HA LEU A 24 -2.945 6.745 -6.128 1.00 1.64 H new ATOM 0 HB2 LEU A 24 -5.312 5.053 -5.210 1.00 1.59 H new ATOM 0 HB3 LEU A 24 -3.925 4.499 -6.126 1.00 1.59 H new ATOM 0 HG LEU A 24 -3.748 5.701 -3.334 1.00 1.56 H new ATOM 0 HD11 LEU A 24 -3.351 3.410 -2.544 1.00 1.52 H new ATOM 0 HD12 LEU A 24 -4.969 3.582 -3.264 1.00 1.52 H new ATOM 0 HD13 LEU A 24 -3.667 2.790 -4.182 1.00 1.52 H new ATOM 0 HD21 LEU A 24 -1.461 4.712 -3.414 1.00 1.57 H new ATOM 0 HD22 LEU A 24 -1.778 4.137 -5.068 1.00 1.57 H new ATOM 0 HD23 LEU A 24 -1.703 5.883 -4.732 1.00 1.57 H new ATOM 358 N GLU A 25 -5.167 6.010 -7.903 1.00 1.74 N ATOM 359 CA GLU A 25 -6.182 6.101 -8.934 1.00 1.81 C ATOM 360 C GLU A 25 -6.615 4.678 -9.283 1.00 1.86 C ATOM 361 O GLU A 25 -5.972 3.717 -8.859 1.00 1.88 O ATOM 362 CB GLU A 25 -5.639 6.853 -10.154 1.00 1.78 C ATOM 363 CG GLU A 25 -4.468 6.149 -10.843 1.00 1.81 C ATOM 364 CD GLU A 25 -3.824 7.061 -11.889 1.00 2.04 C ATOM 365 OE1 GLU A 25 -2.899 7.812 -11.503 1.00 3.57 O ATOM 366 OE2 GLU A 25 -4.278 7.024 -13.054 1.00 1.47 O ATOM 0 H GLU A 25 -4.717 5.095 -7.866 1.00 1.74 H new ATOM 0 HA GLU A 25 -7.046 6.665 -8.583 1.00 1.81 H new ATOM 0 HB2 GLU A 25 -6.445 6.987 -10.875 1.00 1.78 H new ATOM 0 HB3 GLU A 25 -5.321 7.848 -9.844 1.00 1.78 H new ATOM 0 HG2 GLU A 25 -3.725 5.859 -10.100 1.00 1.81 H new ATOM 0 HG3 GLU A 25 -4.818 5.233 -11.319 1.00 1.81 H new ATOM 373 N GLU A 26 -7.696 4.533 -10.049 1.00 1.95 N ATOM 374 CA GLU A 26 -8.117 3.231 -10.541 1.00 1.94 C ATOM 375 C GLU A 26 -7.310 2.935 -11.805 1.00 1.88 C ATOM 376 O GLU A 26 -7.247 3.769 -12.706 1.00 2.36 O ATOM 377 CB GLU A 26 -9.631 3.260 -10.801 1.00 2.30 C ATOM 378 CG GLU A 26 -10.191 1.990 -11.463 1.00 2.21 C ATOM 379 CD GLU A 26 -9.890 0.702 -10.690 1.00 3.15 C ATOM 380 OE1 GLU A 26 -8.687 0.374 -10.565 1.00 4.49 O ATOM 381 OE2 GLU A 26 -10.861 0.027 -10.280 1.00 3.61 O ATOM 0 H GLU A 26 -8.294 5.306 -10.340 1.00 1.95 H new ATOM 0 HA GLU A 26 -7.932 2.438 -9.817 1.00 1.94 H new ATOM 0 HB2 GLU A 26 -10.146 3.417 -9.853 1.00 2.30 H new ATOM 0 HB3 GLU A 26 -9.861 4.116 -11.435 1.00 2.30 H new ATOM 0 HG2 GLU A 26 -11.271 2.094 -11.570 1.00 2.21 H new ATOM 0 HG3 GLU A 26 -9.778 1.904 -12.468 1.00 2.21 H new ATOM 388 N GLY A 27 -6.690 1.756 -11.875 1.00 1.55 N ATOM 389 CA GLY A 27 -5.918 1.325 -13.030 1.00 1.80 C ATOM 390 C GLY A 27 -4.450 1.738 -12.937 1.00 1.70 C ATOM 391 O GLY A 27 -3.845 2.068 -13.953 1.00 2.33 O ATOM 0 H GLY A 27 -6.713 1.070 -11.121 1.00 1.55 H new ATOM 0 HA2 GLY A 27 -5.982 0.241 -13.122 1.00 1.80 H new ATOM 0 HA3 GLY A 27 -6.355 1.749 -13.934 1.00 1.80 H new ATOM 395 N GLU A 28 -3.860 1.668 -11.742 1.00 1.11 N ATOM 396 CA GLU A 28 -2.454 1.988 -11.504 1.00 0.95 C ATOM 397 C GLU A 28 -1.768 0.757 -10.916 1.00 0.85 C ATOM 398 O GLU A 28 -2.431 -0.201 -10.514 1.00 0.94 O ATOM 399 CB GLU A 28 -2.353 3.201 -10.562 1.00 0.96 C ATOM 400 CG GLU A 28 -1.444 4.319 -11.094 1.00 1.25 C ATOM 401 CD GLU A 28 0.034 3.944 -11.040 1.00 1.95 C ATOM 402 OE1 GLU A 28 0.470 3.503 -9.954 1.00 2.76 O ATOM 403 OE2 GLU A 28 0.705 4.047 -12.087 1.00 3.21 O ATOM 0 H GLU A 28 -4.356 1.382 -10.898 1.00 1.11 H new ATOM 0 HA GLU A 28 -1.954 2.253 -12.436 1.00 0.95 H new ATOM 0 HB2 GLU A 28 -3.352 3.605 -10.395 1.00 0.96 H new ATOM 0 HB3 GLU A 28 -1.978 2.869 -9.594 1.00 0.96 H new ATOM 0 HG2 GLU A 28 -1.720 4.549 -12.123 1.00 1.25 H new ATOM 0 HG3 GLU A 28 -1.608 5.225 -10.510 1.00 1.25 H new ATOM 410 N ASP A 29 -0.437 0.764 -10.850 1.00 0.74 N ATOM 411 CA ASP A 29 0.300 -0.365 -10.318 1.00 0.67 C ATOM 412 C ASP A 29 0.275 -0.251 -8.801 1.00 0.59 C ATOM 413 O ASP A 29 0.933 0.593 -8.192 1.00 0.56 O ATOM 414 CB ASP A 29 1.735 -0.388 -10.840 1.00 0.73 C ATOM 415 CG ASP A 29 1.824 -0.864 -12.290 1.00 1.63 C ATOM 416 OD1 ASP A 29 2.577 -0.234 -13.065 1.00 2.23 O ATOM 417 OD2 ASP A 29 1.169 -1.889 -12.586 1.00 2.96 O ATOM 0 H ASP A 29 0.146 1.542 -11.160 1.00 0.74 H new ATOM 0 HA ASP A 29 -0.162 -1.299 -10.639 1.00 0.67 H new ATOM 0 HB2 ASP A 29 2.162 0.612 -10.763 1.00 0.73 H new ATOM 0 HB3 ASP A 29 2.337 -1.042 -10.209 1.00 0.73 H new ATOM 422 N VAL A 30 -0.498 -1.122 -8.165 1.00 0.69 N ATOM 423 CA VAL A 30 -0.712 -1.115 -6.731 1.00 0.73 C ATOM 424 C VAL A 30 -0.710 -2.562 -6.251 1.00 0.81 C ATOM 425 O VAL A 30 -0.941 -3.478 -7.041 1.00 1.17 O ATOM 426 CB VAL A 30 -2.005 -0.353 -6.383 1.00 0.98 C ATOM 427 CG1 VAL A 30 -2.010 1.075 -6.944 1.00 0.93 C ATOM 428 CG2 VAL A 30 -3.270 -1.052 -6.896 1.00 1.24 C ATOM 0 H VAL A 30 -1.002 -1.867 -8.645 1.00 0.69 H new ATOM 0 HA VAL A 30 0.086 -0.584 -6.213 1.00 0.73 H new ATOM 0 HB VAL A 30 -2.018 -0.330 -5.293 1.00 0.98 H new ATOM 0 HG11 VAL A 30 -2.942 1.570 -6.672 1.00 0.93 H new ATOM 0 HG12 VAL A 30 -1.169 1.632 -6.530 1.00 0.93 H new ATOM 0 HG13 VAL A 30 -1.922 1.040 -8.030 1.00 0.93 H new ATOM 0 HG21 VAL A 30 -4.147 -0.467 -6.619 1.00 1.24 H new ATOM 0 HG22 VAL A 30 -3.221 -1.142 -7.981 1.00 1.24 H new ATOM 0 HG23 VAL A 30 -3.342 -2.045 -6.453 1.00 1.24 H new ATOM 438 N ARG A 31 -0.410 -2.798 -4.976 1.00 0.73 N ATOM 439 CA ARG A 31 -0.436 -4.124 -4.381 1.00 0.73 C ATOM 440 C ARG A 31 -1.484 -4.078 -3.278 1.00 0.83 C ATOM 441 O ARG A 31 -1.657 -3.057 -2.609 1.00 1.01 O ATOM 442 CB ARG A 31 0.935 -4.483 -3.778 1.00 0.76 C ATOM 443 CG ARG A 31 1.928 -5.234 -4.686 1.00 0.90 C ATOM 444 CD ARG A 31 2.125 -6.697 -4.246 1.00 1.26 C ATOM 445 NE ARG A 31 3.422 -7.252 -4.682 1.00 1.50 N ATOM 446 CZ ARG A 31 3.957 -8.394 -4.219 1.00 2.04 C ATOM 447 NH1 ARG A 31 5.217 -8.717 -4.492 1.00 2.87 N ATOM 448 NH2 ARG A 31 3.222 -9.213 -3.467 1.00 2.55 N ATOM 0 H ARG A 31 -0.139 -2.063 -4.323 1.00 0.73 H new ATOM 0 HA ARG A 31 -0.669 -4.878 -5.133 1.00 0.73 H new ATOM 0 HB2 ARG A 31 1.411 -3.560 -3.447 1.00 0.76 H new ATOM 0 HB3 ARG A 31 0.765 -5.090 -2.889 1.00 0.76 H new ATOM 0 HG2 ARG A 31 1.567 -5.211 -5.714 1.00 0.90 H new ATOM 0 HG3 ARG A 31 2.889 -4.720 -4.674 1.00 0.90 H new ATOM 0 HD2 ARG A 31 2.055 -6.758 -3.160 1.00 1.26 H new ATOM 0 HD3 ARG A 31 1.318 -7.307 -4.653 1.00 1.26 H new ATOM 0 HE ARG A 31 3.949 -6.732 -5.384 1.00 1.50 H new ATOM 0 HH11 ARG A 31 5.792 -8.094 -5.060 1.00 2.87 H new ATOM 0 HH12 ARG A 31 5.609 -9.588 -4.133 1.00 2.87 H new ATOM 0 HH21 ARG A 31 2.256 -8.972 -3.245 1.00 2.55 H new ATOM 0 HH22 ARG A 31 3.625 -10.081 -3.114 1.00 2.55 H new ATOM 462 N ARG A 32 -2.147 -5.210 -3.059 1.00 1.10 N ATOM 463 CA ARG A 32 -3.114 -5.373 -1.993 1.00 1.24 C ATOM 464 C ARG A 32 -2.450 -6.274 -0.971 1.00 1.22 C ATOM 465 O ARG A 32 -2.278 -7.468 -1.200 1.00 1.80 O ATOM 466 CB ARG A 32 -4.396 -5.968 -2.587 1.00 1.58 C ATOM 467 CG ARG A 32 -5.641 -5.684 -1.748 1.00 2.26 C ATOM 468 CD ARG A 32 -5.465 -6.028 -0.266 1.00 1.25 C ATOM 469 NE ARG A 32 -6.774 -6.250 0.355 1.00 1.77 N ATOM 470 CZ ARG A 32 -7.429 -7.418 0.357 1.00 1.95 C ATOM 471 NH1 ARG A 32 -8.641 -7.506 0.905 1.00 2.66 N ATOM 472 NH2 ARG A 32 -6.879 -8.501 -0.201 1.00 2.60 N ATOM 0 H ARG A 32 -2.022 -6.047 -3.628 1.00 1.10 H new ATOM 0 HA ARG A 32 -3.403 -4.439 -1.511 1.00 1.24 H new ATOM 0 HB2 ARG A 32 -4.543 -5.567 -3.590 1.00 1.58 H new ATOM 0 HB3 ARG A 32 -4.274 -7.046 -2.690 1.00 1.58 H new ATOM 0 HG2 ARG A 32 -5.900 -4.629 -1.841 1.00 2.26 H new ATOM 0 HG3 ARG A 32 -6.479 -6.254 -2.149 1.00 2.26 H new ATOM 0 HD2 ARG A 32 -4.848 -6.920 -0.162 1.00 1.25 H new ATOM 0 HD3 ARG A 32 -4.944 -5.218 0.245 1.00 1.25 H new ATOM 0 HE ARG A 32 -7.218 -5.458 0.819 1.00 1.77 H new ATOM 0 HH11 ARG A 32 -9.072 -6.682 1.324 1.00 2.66 H new ATOM 0 HH12 ARG A 32 -9.137 -8.397 0.905 1.00 2.66 H new ATOM 0 HH21 ARG A 32 -5.956 -8.440 -0.631 1.00 2.60 H new ATOM 0 HH22 ARG A 32 -7.382 -9.388 -0.197 1.00 2.60 H new ATOM 486 N LEU A 33 -2.034 -5.673 0.132 1.00 0.98 N ATOM 487 CA LEU A 33 -1.373 -6.349 1.229 1.00 0.88 C ATOM 488 C LEU A 33 -2.448 -6.979 2.124 1.00 0.90 C ATOM 489 O LEU A 33 -3.611 -6.577 2.076 1.00 0.98 O ATOM 490 CB LEU A 33 -0.471 -5.336 1.956 1.00 0.80 C ATOM 491 CG LEU A 33 -1.194 -4.018 2.249 1.00 0.89 C ATOM 492 CD1 LEU A 33 -0.804 -3.517 3.637 1.00 0.90 C ATOM 493 CD2 LEU A 33 -0.811 -2.943 1.225 1.00 1.47 C ATOM 0 H LEU A 33 -2.152 -4.672 0.290 1.00 0.98 H new ATOM 0 HA LEU A 33 -0.726 -7.158 0.891 1.00 0.88 H new ATOM 0 HB2 LEU A 33 -0.121 -5.771 2.892 1.00 0.80 H new ATOM 0 HB3 LEU A 33 0.411 -5.136 1.347 1.00 0.80 H new ATOM 0 HG LEU A 33 -2.267 -4.203 2.194 1.00 0.89 H new ATOM 0 HD11 LEU A 33 -1.320 -2.579 3.843 1.00 0.90 H new ATOM 0 HD12 LEU A 33 -1.087 -4.259 4.384 1.00 0.90 H new ATOM 0 HD13 LEU A 33 0.273 -3.355 3.676 1.00 0.90 H new ATOM 0 HD21 LEU A 33 -1.338 -2.017 1.455 1.00 1.47 H new ATOM 0 HD22 LEU A 33 0.264 -2.769 1.266 1.00 1.47 H new ATOM 0 HD23 LEU A 33 -1.087 -3.278 0.225 1.00 1.47 H new ATOM 505 N PRO A 34 -2.099 -7.982 2.940 1.00 0.87 N ATOM 506 CA PRO A 34 -3.090 -8.796 3.629 1.00 0.94 C ATOM 507 C PRO A 34 -3.814 -8.032 4.741 1.00 0.87 C ATOM 508 O PRO A 34 -4.887 -8.446 5.166 1.00 0.91 O ATOM 509 CB PRO A 34 -2.328 -10.014 4.150 1.00 0.94 C ATOM 510 CG PRO A 34 -0.892 -9.516 4.296 1.00 0.81 C ATOM 511 CD PRO A 34 -0.749 -8.427 3.238 1.00 0.78 C ATOM 0 HA PRO A 34 -3.893 -9.093 2.954 1.00 0.94 H new ATOM 0 HB2 PRO A 34 -2.730 -10.359 5.103 1.00 0.94 H new ATOM 0 HB3 PRO A 34 -2.391 -10.852 3.455 1.00 0.94 H new ATOM 0 HG2 PRO A 34 -0.709 -9.123 5.296 1.00 0.81 H new ATOM 0 HG3 PRO A 34 -0.175 -10.321 4.134 1.00 0.81 H new ATOM 0 HD2 PRO A 34 -0.138 -7.603 3.606 1.00 0.78 H new ATOM 0 HD3 PRO A 34 -0.259 -8.813 2.344 1.00 0.78 H new ATOM 519 N CYS A 35 -3.286 -6.878 5.162 1.00 0.87 N ATOM 520 CA CYS A 35 -3.914 -6.006 6.150 1.00 0.87 C ATOM 521 C CYS A 35 -5.131 -5.268 5.555 1.00 1.04 C ATOM 522 O CYS A 35 -5.618 -4.312 6.156 1.00 1.48 O ATOM 523 CB CYS A 35 -2.842 -4.994 6.575 1.00 1.04 C ATOM 524 SG CYS A 35 -3.244 -4.152 8.126 1.00 1.72 S ATOM 0 H CYS A 35 -2.395 -6.521 4.817 1.00 0.87 H new ATOM 0 HA CYS A 35 -4.280 -6.588 6.996 1.00 0.87 H new ATOM 0 HB2 CYS A 35 -1.887 -5.508 6.683 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -2.717 -4.252 5.786 1.00 1.04 H new ATOM 0 HG CYS A 35 -2.331 -3.264 8.387 1.00 1.72 H new ATOM 529 N MET A 36 -5.595 -5.638 4.355 1.00 1.00 N ATOM 530 CA MET A 36 -6.766 -5.111 3.659 1.00 1.16 C ATOM 531 C MET A 36 -6.450 -3.813 2.924 1.00 0.91 C ATOM 532 O MET A 36 -6.919 -3.628 1.802 1.00 1.23 O ATOM 533 CB MET A 36 -8.009 -4.975 4.558 1.00 1.61 C ATOM 534 CG MET A 36 -8.304 -6.277 5.308 1.00 2.02 C ATOM 535 SD MET A 36 -9.935 -6.334 6.096 1.00 3.27 S ATOM 536 CE MET A 36 -9.472 -5.992 7.816 1.00 4.82 C ATOM 0 H MET A 36 -5.127 -6.363 3.811 1.00 1.00 H new ATOM 0 HA MET A 36 -7.027 -5.860 2.911 1.00 1.16 H new ATOM 0 HB2 MET A 36 -7.855 -4.168 5.274 1.00 1.61 H new ATOM 0 HB3 MET A 36 -8.871 -4.701 3.950 1.00 1.61 H new ATOM 0 HG2 MET A 36 -8.222 -7.111 4.610 1.00 2.02 H new ATOM 0 HG3 MET A 36 -7.540 -6.423 6.071 1.00 2.02 H new ATOM 0 HE1 MET A 36 -10.366 -5.991 8.440 1.00 4.82 H new ATOM 0 HE2 MET A 36 -8.785 -6.761 8.168 1.00 4.82 H new ATOM 0 HE3 MET A 36 -8.987 -5.018 7.875 1.00 4.82 H new ATOM 546 N HIS A 37 -5.660 -2.947 3.561 1.00 1.68 N ATOM 547 CA HIS A 37 -5.083 -1.715 3.040 1.00 1.41 C ATOM 548 C HIS A 37 -4.385 -1.958 1.684 1.00 1.27 C ATOM 549 O HIS A 37 -4.092 -3.096 1.323 1.00 1.45 O ATOM 550 CB HIS A 37 -4.154 -1.155 4.147 1.00 1.50 C ATOM 551 CG HIS A 37 -4.888 -0.786 5.429 1.00 1.53 C ATOM 552 ND1 HIS A 37 -4.560 -1.091 6.770 1.00 1.47 N ATOM 553 CD2 HIS A 37 -6.053 -0.067 5.427 1.00 1.88 C ATOM 554 CE1 HIS A 37 -5.545 -0.559 7.507 1.00 1.81 C ATOM 555 NE2 HIS A 37 -6.452 0.063 6.736 1.00 2.08 N ATOM 0 H HIS A 37 -5.388 -3.105 4.531 1.00 1.68 H new ATOM 0 HA HIS A 37 -5.845 -0.969 2.815 1.00 1.41 H new ATOM 0 HB2 HIS A 37 -3.389 -1.896 4.377 1.00 1.50 H new ATOM 0 HB3 HIS A 37 -3.639 -0.273 3.766 1.00 1.50 H new ATOM 0 HD1 HIS A 37 -3.746 -1.607 7.105 1.00 1.47 H new ATOM 0 HD2 HIS A 37 -6.563 0.325 4.559 1.00 1.88 H new ATOM 0 HE1 HIS A 37 -5.602 -0.622 8.584 1.00 1.81 H new ATOM 563 N LEU A 38 -4.137 -0.909 0.891 1.00 1.35 N ATOM 564 CA LEU A 38 -3.628 -1.060 -0.474 1.00 1.27 C ATOM 565 C LEU A 38 -2.737 0.134 -0.787 1.00 1.11 C ATOM 566 O LEU A 38 -3.115 1.257 -0.468 1.00 1.16 O ATOM 567 CB LEU A 38 -4.811 -1.208 -1.452 1.00 1.20 C ATOM 568 CG LEU A 38 -5.097 -0.035 -2.409 1.00 1.68 C ATOM 569 CD1 LEU A 38 -4.190 -0.057 -3.641 1.00 2.69 C ATOM 570 CD2 LEU A 38 -6.527 -0.165 -2.909 1.00 1.94 C ATOM 0 H LEU A 38 -4.282 0.060 1.176 1.00 1.35 H new ATOM 0 HA LEU A 38 -3.025 -1.962 -0.579 1.00 1.27 H new ATOM 0 HB2 LEU A 38 -4.638 -2.099 -2.055 1.00 1.20 H new ATOM 0 HB3 LEU A 38 -5.711 -1.390 -0.865 1.00 1.20 H new ATOM 0 HG LEU A 38 -4.923 0.890 -1.858 1.00 1.68 H new ATOM 0 HD11 LEU A 38 -4.430 0.789 -4.285 1.00 2.69 H new ATOM 0 HD12 LEU A 38 -3.148 0.010 -3.327 1.00 2.69 H new ATOM 0 HD13 LEU A 38 -4.345 -0.986 -4.190 1.00 2.69 H new ATOM 0 HD21 LEU A 38 -6.751 0.657 -3.589 1.00 1.94 H new ATOM 0 HD22 LEU A 38 -6.644 -1.113 -3.434 1.00 1.94 H new ATOM 0 HD23 LEU A 38 -7.213 -0.132 -2.062 1.00 1.94 H new ATOM 582 N PHE A 39 -1.560 -0.096 -1.377 1.00 0.97 N ATOM 583 CA PHE A 39 -0.517 0.915 -1.541 1.00 0.92 C ATOM 584 C PHE A 39 0.121 0.754 -2.931 1.00 0.83 C ATOM 585 O PHE A 39 0.004 -0.313 -3.525 1.00 0.93 O ATOM 586 CB PHE A 39 0.533 0.713 -0.432 1.00 1.06 C ATOM 587 CG PHE A 39 0.052 0.749 1.019 1.00 1.01 C ATOM 588 CD1 PHE A 39 0.629 -0.112 1.971 1.00 1.97 C ATOM 589 CD2 PHE A 39 -1.006 1.580 1.428 1.00 2.25 C ATOM 590 CE1 PHE A 39 0.105 -0.202 3.272 1.00 1.98 C ATOM 591 CE2 PHE A 39 -1.551 1.480 2.719 1.00 2.28 C ATOM 592 CZ PHE A 39 -1.001 0.576 3.641 1.00 1.07 C ATOM 0 H PHE A 39 -1.303 -1.006 -1.760 1.00 0.97 H new ATOM 0 HA PHE A 39 -0.932 1.920 -1.463 1.00 0.92 H new ATOM 0 HB2 PHE A 39 1.018 -0.249 -0.601 1.00 1.06 H new ATOM 0 HB3 PHE A 39 1.298 1.481 -0.551 1.00 1.06 H new ATOM 0 HD1 PHE A 39 1.485 -0.711 1.698 1.00 1.97 H new ATOM 0 HD2 PHE A 39 -1.407 2.308 0.738 1.00 2.25 H new ATOM 0 HE1 PHE A 39 0.556 -0.872 3.989 1.00 1.98 H new ATOM 0 HE2 PHE A 39 -2.391 2.097 3.001 1.00 2.28 H new ATOM 0 HZ PHE A 39 -1.427 0.480 4.629 1.00 1.07 H new ATOM 602 N HIS A 40 0.802 1.773 -3.475 1.00 0.73 N ATOM 603 CA HIS A 40 1.446 1.649 -4.794 1.00 0.62 C ATOM 604 C HIS A 40 2.487 0.534 -4.790 1.00 0.61 C ATOM 605 O HIS A 40 3.196 0.383 -3.802 1.00 0.78 O ATOM 606 CB HIS A 40 2.210 2.917 -5.186 1.00 0.55 C ATOM 607 CG HIS A 40 1.393 4.131 -5.522 1.00 0.65 C ATOM 608 ND1 HIS A 40 1.409 5.324 -4.799 1.00 0.75 N ATOM 609 CD2 HIS A 40 0.705 4.310 -6.688 1.00 0.78 C ATOM 610 CE1 HIS A 40 0.716 6.202 -5.545 1.00 0.93 C ATOM 611 NE2 HIS A 40 0.271 5.617 -6.678 1.00 0.95 N ATOM 0 H HIS A 40 0.921 2.683 -3.030 1.00 0.73 H new ATOM 0 HA HIS A 40 0.634 1.451 -5.494 1.00 0.62 H new ATOM 0 HB2 HIS A 40 2.879 3.176 -4.366 1.00 0.55 H new ATOM 0 HB3 HIS A 40 2.837 2.682 -6.046 1.00 0.55 H new ATOM 0 HD2 HIS A 40 0.536 3.575 -7.461 1.00 0.78 H new ATOM 0 HE1 HIS A 40 0.540 7.233 -5.275 1.00 0.93 H new ATOM 0 HE2 HIS A 40 -0.290 6.066 -7.402 1.00 0.95 H new ATOM 619 N GLN A 41 2.705 -0.122 -5.935 1.00 0.52 N ATOM 620 CA GLN A 41 3.736 -1.139 -6.160 1.00 0.48 C ATOM 621 C GLN A 41 5.168 -0.595 -6.147 1.00 0.46 C ATOM 622 O GLN A 41 6.096 -1.325 -6.470 1.00 1.32 O ATOM 623 CB GLN A 41 3.466 -1.834 -7.509 1.00 0.64 C ATOM 624 CG GLN A 41 2.816 -3.188 -7.263 1.00 1.66 C ATOM 625 CD GLN A 41 2.520 -3.922 -8.569 1.00 1.51 C ATOM 626 OE1 GLN A 41 3.431 -4.301 -9.290 1.00 1.61 O ATOM 627 NE2 GLN A 41 1.256 -4.166 -8.892 1.00 1.75 N ATOM 0 H GLN A 41 2.141 0.050 -6.768 1.00 0.52 H new ATOM 0 HA GLN A 41 3.670 -1.838 -5.326 1.00 0.48 H new ATOM 0 HB2 GLN A 41 2.816 -1.214 -8.126 1.00 0.64 H new ATOM 0 HB3 GLN A 41 4.399 -1.961 -8.058 1.00 0.64 H new ATOM 0 HG2 GLN A 41 3.473 -3.799 -6.644 1.00 1.66 H new ATOM 0 HG3 GLN A 41 1.889 -3.050 -6.706 1.00 1.66 H new ATOM 0 HE21 GLN A 41 0.503 -3.845 -8.283 1.00 1.75 H new ATOM 0 HE22 GLN A 41 1.038 -4.674 -9.749 1.00 1.75 H new ATOM 636 N VAL A 42 5.376 0.662 -5.762 1.00 0.71 N ATOM 637 CA VAL A 42 6.695 1.275 -5.709 1.00 0.52 C ATOM 638 C VAL A 42 6.942 1.693 -4.265 1.00 0.51 C ATOM 639 O VAL A 42 7.876 1.211 -3.627 1.00 0.45 O ATOM 640 CB VAL A 42 6.774 2.431 -6.720 1.00 0.55 C ATOM 641 CG1 VAL A 42 8.106 3.182 -6.617 1.00 0.70 C ATOM 642 CG2 VAL A 42 6.624 1.888 -8.146 1.00 0.78 C ATOM 0 H VAL A 42 4.623 1.288 -5.476 1.00 0.71 H new ATOM 0 HA VAL A 42 7.486 0.584 -5.999 1.00 0.52 H new ATOM 0 HB VAL A 42 5.965 3.123 -6.489 1.00 0.55 H new ATOM 0 HG11 VAL A 42 8.125 3.991 -7.347 1.00 0.70 H new ATOM 0 HG12 VAL A 42 8.214 3.595 -5.614 1.00 0.70 H new ATOM 0 HG13 VAL A 42 8.928 2.494 -6.817 1.00 0.70 H new ATOM 0 HG21 VAL A 42 6.681 2.712 -8.857 1.00 0.78 H new ATOM 0 HG22 VAL A 42 7.424 1.177 -8.350 1.00 0.78 H new ATOM 0 HG23 VAL A 42 5.660 1.389 -8.246 1.00 0.78 H new ATOM 652 N CYS A 43 6.046 2.518 -3.716 1.00 0.64 N ATOM 653 CA CYS A 43 6.050 2.881 -2.309 1.00 0.65 C ATOM 654 C CYS A 43 6.155 1.605 -1.461 1.00 0.59 C ATOM 655 O CYS A 43 6.986 1.495 -0.562 1.00 0.58 O ATOM 656 CB CYS A 43 4.733 3.610 -1.998 1.00 0.67 C ATOM 657 SG CYS A 43 4.461 5.006 -3.127 1.00 0.66 S ATOM 0 H CYS A 43 5.292 2.954 -4.247 1.00 0.64 H new ATOM 0 HA CYS A 43 6.896 3.529 -2.080 1.00 0.65 H new ATOM 0 HB2 CYS A 43 3.901 2.910 -2.077 1.00 0.67 H new ATOM 0 HB3 CYS A 43 4.750 3.971 -0.970 1.00 0.67 H new ATOM 0 HG CYS A 43 3.515 5.765 -2.659 1.00 0.66 H new ATOM 662 N VAL A 44 5.281 0.636 -1.738 1.00 0.58 N ATOM 663 CA VAL A 44 5.171 -0.566 -0.935 1.00 0.49 C ATOM 664 C VAL A 44 6.188 -1.631 -1.313 1.00 0.33 C ATOM 665 O VAL A 44 6.410 -2.550 -0.539 1.00 0.39 O ATOM 666 CB VAL A 44 3.748 -1.105 -0.998 1.00 0.77 C ATOM 667 CG1 VAL A 44 3.524 -2.061 -2.161 1.00 0.87 C ATOM 668 CG2 VAL A 44 3.446 -1.858 0.290 1.00 0.90 C ATOM 0 H VAL A 44 4.634 0.670 -2.526 1.00 0.58 H new ATOM 0 HA VAL A 44 5.402 -0.291 0.094 1.00 0.49 H new ATOM 0 HB VAL A 44 3.091 -0.247 -1.136 1.00 0.77 H new ATOM 0 HG11 VAL A 44 2.492 -2.410 -2.151 1.00 0.87 H new ATOM 0 HG12 VAL A 44 3.724 -1.545 -3.100 1.00 0.87 H new ATOM 0 HG13 VAL A 44 4.196 -2.914 -2.066 1.00 0.87 H new ATOM 0 HG21 VAL A 44 2.429 -2.248 0.254 1.00 0.90 H new ATOM 0 HG22 VAL A 44 4.147 -2.685 0.401 1.00 0.90 H new ATOM 0 HG23 VAL A 44 3.545 -1.181 1.139 1.00 0.90 H new ATOM 678 N ASP A 45 6.794 -1.534 -2.492 1.00 0.41 N ATOM 679 CA ASP A 45 7.912 -2.395 -2.854 1.00 0.65 C ATOM 680 C ASP A 45 9.029 -2.149 -1.847 1.00 0.73 C ATOM 681 O ASP A 45 9.329 -3.003 -1.013 1.00 0.86 O ATOM 682 CB ASP A 45 8.358 -2.121 -4.294 1.00 0.79 C ATOM 683 CG ASP A 45 9.788 -2.593 -4.529 1.00 1.02 C ATOM 684 OD1 ASP A 45 10.008 -3.815 -4.401 1.00 1.80 O ATOM 685 OD2 ASP A 45 10.637 -1.711 -4.783 1.00 2.33 O ATOM 0 H ASP A 45 6.528 -0.865 -3.215 1.00 0.41 H new ATOM 0 HA ASP A 45 7.623 -3.445 -2.820 1.00 0.65 H new ATOM 0 HB2 ASP A 45 7.687 -2.627 -4.988 1.00 0.79 H new ATOM 0 HB3 ASP A 45 8.286 -1.054 -4.503 1.00 0.79 H new ATOM 690 N GLN A 46 9.581 -0.936 -1.846 1.00 0.79 N ATOM 691 CA GLN A 46 10.633 -0.595 -0.903 1.00 1.09 C ATOM 692 C GLN A 46 10.170 -0.740 0.545 1.00 1.09 C ATOM 693 O GLN A 46 10.986 -1.037 1.412 1.00 1.34 O ATOM 694 CB GLN A 46 11.174 0.811 -1.191 1.00 1.25 C ATOM 695 CG GLN A 46 12.143 0.801 -2.382 1.00 1.42 C ATOM 696 CD GLN A 46 13.483 0.168 -2.011 1.00 2.64 C ATOM 697 OE1 GLN A 46 13.801 -0.946 -2.400 1.00 4.29 O ATOM 698 NE2 GLN A 46 14.300 0.861 -1.227 1.00 2.78 N ATOM 0 H GLN A 46 9.317 -0.184 -2.482 1.00 0.79 H new ATOM 0 HA GLN A 46 11.449 -1.305 -1.038 1.00 1.09 H new ATOM 0 HB2 GLN A 46 10.345 1.487 -1.400 1.00 1.25 H new ATOM 0 HB3 GLN A 46 11.684 1.195 -0.307 1.00 1.25 H new ATOM 0 HG2 GLN A 46 11.697 0.251 -3.210 1.00 1.42 H new ATOM 0 HG3 GLN A 46 12.305 1.822 -2.728 1.00 1.42 H new ATOM 0 HE21 GLN A 46 14.031 1.790 -0.905 1.00 2.78 H new ATOM 0 HE22 GLN A 46 15.197 0.464 -0.947 1.00 2.78 H new ATOM 707 N ALA A 47 8.883 -0.568 0.839 1.00 0.86 N ATOM 708 CA ALA A 47 8.392 -0.843 2.179 1.00 0.92 C ATOM 709 C ALA A 47 8.573 -2.317 2.555 1.00 0.87 C ATOM 710 O ALA A 47 9.132 -2.621 3.601 1.00 1.06 O ATOM 711 CB ALA A 47 6.924 -0.457 2.262 1.00 0.79 C ATOM 0 H ALA A 47 8.176 -0.245 0.178 1.00 0.86 H new ATOM 0 HA ALA A 47 8.972 -0.252 2.887 1.00 0.92 H new ATOM 0 HB1 ALA A 47 6.550 -0.661 3.265 1.00 0.79 H new ATOM 0 HB2 ALA A 47 6.814 0.605 2.043 1.00 0.79 H new ATOM 0 HB3 ALA A 47 6.354 -1.038 1.537 1.00 0.79 H new ATOM 717 N LEU A 48 8.081 -3.230 1.718 1.00 0.71 N ATOM 718 CA LEU A 48 8.058 -4.664 1.957 1.00 0.83 C ATOM 719 C LEU A 48 9.482 -5.176 2.116 1.00 1.19 C ATOM 720 O LEU A 48 9.780 -5.877 3.081 1.00 1.34 O ATOM 721 CB LEU A 48 7.290 -5.334 0.803 1.00 0.83 C ATOM 722 CG LEU A 48 7.106 -6.857 0.930 1.00 1.10 C ATOM 723 CD1 LEU A 48 5.928 -7.289 0.049 1.00 1.41 C ATOM 724 CD2 LEU A 48 8.347 -7.642 0.490 1.00 1.36 C ATOM 0 H LEU A 48 7.672 -2.975 0.819 1.00 0.71 H new ATOM 0 HA LEU A 48 7.539 -4.910 2.884 1.00 0.83 H new ATOM 0 HB2 LEU A 48 6.306 -4.871 0.727 1.00 0.83 H new ATOM 0 HB3 LEU A 48 7.814 -5.125 -0.130 1.00 0.83 H new ATOM 0 HG LEU A 48 6.927 -7.075 1.983 1.00 1.10 H new ATOM 0 HD11 LEU A 48 5.788 -8.367 0.131 1.00 1.41 H new ATOM 0 HD12 LEU A 48 5.022 -6.780 0.377 1.00 1.41 H new ATOM 0 HD13 LEU A 48 6.135 -7.028 -0.989 1.00 1.41 H new ATOM 0 HD21 LEU A 48 8.160 -8.710 0.601 1.00 1.36 H new ATOM 0 HD22 LEU A 48 8.568 -7.419 -0.554 1.00 1.36 H new ATOM 0 HD23 LEU A 48 9.197 -7.356 1.110 1.00 1.36 H new ATOM 736 N ILE A 49 10.370 -4.822 1.184 1.00 1.34 N ATOM 737 CA ILE A 49 11.768 -5.220 1.279 1.00 1.66 C ATOM 738 C ILE A 49 12.415 -4.619 2.528 1.00 1.78 C ATOM 739 O ILE A 49 13.288 -5.250 3.118 1.00 2.01 O ATOM 740 CB ILE A 49 12.543 -4.896 -0.014 1.00 1.80 C ATOM 741 CG1 ILE A 49 12.858 -3.407 -0.194 1.00 1.75 C ATOM 742 CG2 ILE A 49 11.802 -5.452 -1.237 1.00 1.72 C ATOM 743 CD1 ILE A 49 14.233 -3.017 0.358 1.00 2.01 C ATOM 0 H ILE A 49 10.143 -4.264 0.361 1.00 1.34 H new ATOM 0 HA ILE A 49 11.810 -6.304 1.387 1.00 1.66 H new ATOM 0 HB ILE A 49 13.510 -5.391 0.080 1.00 1.80 H new ATOM 0 HG12 ILE A 49 12.814 -3.157 -1.254 1.00 1.75 H new ATOM 0 HG13 ILE A 49 12.091 -2.816 0.305 1.00 1.75 H new ATOM 0 HG21 ILE A 49 12.363 -5.214 -2.141 1.00 1.72 H new ATOM 0 HG22 ILE A 49 11.706 -6.534 -1.143 1.00 1.72 H new ATOM 0 HG23 ILE A 49 10.810 -5.003 -1.297 1.00 1.72 H new ATOM 0 HD11 ILE A 49 14.399 -1.951 0.202 1.00 2.01 H new ATOM 0 HD12 ILE A 49 14.273 -3.238 1.425 1.00 2.01 H new ATOM 0 HD13 ILE A 49 15.007 -3.584 -0.159 1.00 2.01 H new ATOM 755 N THR A 50 12.011 -3.410 2.936 1.00 1.67 N ATOM 756 CA THR A 50 12.559 -2.773 4.123 1.00 1.83 C ATOM 757 C THR A 50 12.214 -3.604 5.360 1.00 1.85 C ATOM 758 O THR A 50 13.103 -4.007 6.105 1.00 2.24 O ATOM 759 CB THR A 50 12.072 -1.315 4.218 1.00 1.76 C ATOM 760 OG1 THR A 50 12.879 -0.523 3.378 1.00 1.81 O ATOM 761 CG2 THR A 50 12.134 -0.711 5.621 1.00 1.89 C ATOM 0 H THR A 50 11.303 -2.857 2.454 1.00 1.67 H new ATOM 0 HA THR A 50 13.646 -2.732 4.059 1.00 1.83 H new ATOM 0 HB THR A 50 11.022 -1.327 3.925 1.00 1.76 H new ATOM 0 HG1 THR A 50 12.474 -0.474 2.487 1.00 1.81 H new ATOM 0 HG21 THR A 50 11.772 0.317 5.591 1.00 1.89 H new ATOM 0 HG22 THR A 50 11.510 -1.296 6.297 1.00 1.89 H new ATOM 0 HG23 THR A 50 13.164 -0.723 5.977 1.00 1.89 H new ATOM 769 N ASN A 51 10.926 -3.834 5.610 1.00 1.45 N ATOM 770 CA ASN A 51 10.430 -4.672 6.690 1.00 1.41 C ATOM 771 C ASN A 51 9.034 -5.120 6.277 1.00 1.05 C ATOM 772 O ASN A 51 8.169 -4.272 6.062 1.00 0.90 O ATOM 773 CB ASN A 51 10.305 -3.874 7.997 1.00 1.54 C ATOM 774 CG ASN A 51 11.616 -3.745 8.761 1.00 2.36 C ATOM 775 OD1 ASN A 51 11.972 -4.632 9.526 1.00 3.36 O ATOM 776 ND2 ASN A 51 12.315 -2.626 8.635 1.00 2.90 N ATOM 0 H ASN A 51 10.179 -3.428 5.047 1.00 1.45 H new ATOM 0 HA ASN A 51 11.112 -5.505 6.860 1.00 1.41 H new ATOM 0 HB2 ASN A 51 9.927 -2.877 7.769 1.00 1.54 H new ATOM 0 HB3 ASN A 51 9.567 -4.356 8.638 1.00 1.54 H new ATOM 0 HD21 ASN A 51 13.166 -2.492 9.181 1.00 2.90 H new ATOM 0 HD22 ASN A 51 12.002 -1.899 7.992 1.00 2.90 H new ATOM 783 N LYS A 52 8.774 -6.426 6.205 1.00 1.05 N ATOM 784 CA LYS A 52 7.430 -6.887 5.895 1.00 0.75 C ATOM 785 C LYS A 52 6.502 -6.554 7.064 1.00 0.62 C ATOM 786 O LYS A 52 6.496 -7.246 8.075 1.00 1.53 O ATOM 787 CB LYS A 52 7.410 -8.391 5.595 1.00 1.01 C ATOM 788 CG LYS A 52 8.236 -8.783 4.359 1.00 2.27 C ATOM 789 CD LYS A 52 9.631 -9.305 4.722 1.00 2.13 C ATOM 790 CE LYS A 52 10.203 -10.088 3.535 1.00 3.62 C ATOM 791 NZ LYS A 52 11.352 -10.922 3.940 1.00 4.18 N ATOM 0 H LYS A 52 9.462 -7.164 6.354 1.00 1.05 H new ATOM 0 HA LYS A 52 7.081 -6.376 4.998 1.00 0.75 H new ATOM 0 HB2 LYS A 52 7.790 -8.931 6.462 1.00 1.01 H new ATOM 0 HB3 LYS A 52 6.378 -8.710 5.448 1.00 1.01 H new ATOM 0 HG2 LYS A 52 7.701 -9.548 3.797 1.00 2.27 H new ATOM 0 HG3 LYS A 52 8.335 -7.918 3.704 1.00 2.27 H new ATOM 0 HD2 LYS A 52 10.289 -8.473 4.975 1.00 2.13 H new ATOM 0 HD3 LYS A 52 9.575 -9.946 5.602 1.00 2.13 H new ATOM 0 HE2 LYS A 52 9.426 -10.721 3.107 1.00 3.62 H new ATOM 0 HE3 LYS A 52 10.514 -9.393 2.755 1.00 3.62 H new ATOM 0 HZ1 LYS A 52 11.927 -11.151 3.104 1.00 4.18 H new ATOM 0 HZ2 LYS A 52 11.933 -10.402 4.628 1.00 4.18 H new ATOM 0 HZ3 LYS A 52 11.007 -11.802 4.374 1.00 4.18 H new ATOM 805 N LYS A 53 5.728 -5.476 6.939 1.00 0.85 N ATOM 806 CA LYS A 53 4.629 -5.140 7.833 1.00 0.76 C ATOM 807 C LYS A 53 3.826 -4.026 7.178 1.00 0.89 C ATOM 808 O LYS A 53 4.404 -3.209 6.467 1.00 1.34 O ATOM 809 CB LYS A 53 5.143 -4.704 9.216 1.00 1.02 C ATOM 810 CG LYS A 53 6.335 -3.737 9.150 1.00 2.07 C ATOM 811 CD LYS A 53 6.732 -3.282 10.558 1.00 2.39 C ATOM 812 CE LYS A 53 8.005 -2.429 10.510 1.00 3.58 C ATOM 813 NZ LYS A 53 7.744 -1.051 10.043 1.00 5.02 N ATOM 0 H LYS A 53 5.855 -4.795 6.190 1.00 0.85 H new ATOM 0 HA LYS A 53 4.002 -6.017 7.996 1.00 0.76 H new ATOM 0 HB2 LYS A 53 4.329 -4.228 9.764 1.00 1.02 H new ATOM 0 HB3 LYS A 53 5.434 -5.589 9.782 1.00 1.02 H new ATOM 0 HG2 LYS A 53 7.181 -4.225 8.667 1.00 2.07 H new ATOM 0 HG3 LYS A 53 6.076 -2.871 8.541 1.00 2.07 H new ATOM 0 HD2 LYS A 53 5.919 -2.708 11.003 1.00 2.39 H new ATOM 0 HD3 LYS A 53 6.894 -4.152 11.195 1.00 2.39 H new ATOM 0 HE2 LYS A 53 8.453 -2.394 11.503 1.00 3.58 H new ATOM 0 HE3 LYS A 53 8.731 -2.902 9.849 1.00 3.58 H new ATOM 0 HZ1 LYS A 53 8.635 -0.515 10.028 1.00 5.02 H new ATOM 0 HZ2 LYS A 53 7.341 -1.080 9.085 1.00 5.02 H new ATOM 0 HZ3 LYS A 53 7.072 -0.588 10.687 1.00 5.02 H new ATOM 827 N CYS A 54 2.516 -3.970 7.421 1.00 0.60 N ATOM 828 CA CYS A 54 1.695 -2.833 7.033 1.00 0.62 C ATOM 829 C CYS A 54 2.150 -1.673 7.929 1.00 0.72 C ATOM 830 O CYS A 54 2.014 -1.801 9.151 1.00 0.74 O ATOM 831 CB CYS A 54 0.224 -3.185 7.319 1.00 0.66 C ATOM 832 SG CYS A 54 -0.910 -1.828 6.872 1.00 0.95 S ATOM 0 H CYS A 54 1.999 -4.713 7.892 1.00 0.60 H new ATOM 0 HA CYS A 54 1.792 -2.574 5.979 1.00 0.62 H new ATOM 0 HB2 CYS A 54 -0.048 -4.082 6.762 1.00 0.66 H new ATOM 0 HB3 CYS A 54 0.108 -3.420 8.377 1.00 0.66 H new ATOM 0 HG CYS A 54 -1.640 -1.516 7.901 1.00 0.95 H new ATOM 837 N PRO A 55 2.682 -0.564 7.380 1.00 0.98 N ATOM 838 CA PRO A 55 3.122 0.595 8.147 1.00 1.24 C ATOM 839 C PRO A 55 1.914 1.463 8.526 1.00 1.62 C ATOM 840 O PRO A 55 1.790 2.613 8.123 1.00 3.06 O ATOM 841 CB PRO A 55 4.116 1.315 7.230 1.00 1.74 C ATOM 842 CG PRO A 55 3.545 1.044 5.840 1.00 1.78 C ATOM 843 CD PRO A 55 2.969 -0.364 5.968 1.00 1.21 C ATOM 0 HA PRO A 55 3.596 0.336 9.093 1.00 1.24 H new ATOM 0 HB2 PRO A 55 4.167 2.382 7.446 1.00 1.74 H new ATOM 0 HB3 PRO A 55 5.126 0.919 7.337 1.00 1.74 H new ATOM 0 HG2 PRO A 55 2.778 1.770 5.571 1.00 1.78 H new ATOM 0 HG3 PRO A 55 4.316 1.095 5.071 1.00 1.78 H new ATOM 0 HD2 PRO A 55 2.064 -0.469 5.369 1.00 1.21 H new ATOM 0 HD3 PRO A 55 3.679 -1.108 5.607 1.00 1.21 H new ATOM 851 N ILE A 56 1.029 0.869 9.321 1.00 1.31 N ATOM 852 CA ILE A 56 -0.156 1.420 9.960 1.00 1.40 C ATOM 853 C ILE A 56 -0.348 0.531 11.184 1.00 1.84 C ATOM 854 O ILE A 56 -0.404 1.002 12.315 1.00 3.12 O ATOM 855 CB ILE A 56 -1.412 1.328 9.057 1.00 1.73 C ATOM 856 CG1 ILE A 56 -1.266 2.114 7.748 1.00 2.82 C ATOM 857 CG2 ILE A 56 -2.667 1.798 9.815 1.00 2.05 C ATOM 858 CD1 ILE A 56 -2.513 2.019 6.860 1.00 4.06 C ATOM 0 H ILE A 56 1.139 -0.117 9.557 1.00 1.31 H new ATOM 0 HA ILE A 56 -0.030 2.479 10.187 1.00 1.40 H new ATOM 0 HB ILE A 56 -1.521 0.276 8.791 1.00 1.73 H new ATOM 0 HG12 ILE A 56 -1.067 3.161 7.978 1.00 2.82 H new ATOM 0 HG13 ILE A 56 -0.403 1.739 7.198 1.00 2.82 H new ATOM 0 HG21 ILE A 56 -3.536 1.724 9.161 1.00 2.05 H new ATOM 0 HG22 ILE A 56 -2.819 1.169 10.692 1.00 2.05 H new ATOM 0 HG23 ILE A 56 -2.536 2.834 10.129 1.00 2.05 H new ATOM 0 HD11 ILE A 56 -2.354 2.594 5.947 1.00 4.06 H new ATOM 0 HD12 ILE A 56 -2.699 0.976 6.604 1.00 4.06 H new ATOM 0 HD13 ILE A 56 -3.373 2.420 7.396 1.00 4.06 H new ATOM 870 N CYS A 57 -0.460 -0.773 10.915 1.00 1.26 N ATOM 871 CA CYS A 57 -1.044 -1.739 11.819 1.00 1.41 C ATOM 872 C CYS A 57 0.065 -2.450 12.607 1.00 1.48 C ATOM 873 O CYS A 57 -0.001 -2.506 13.830 1.00 2.31 O ATOM 874 CB CYS A 57 -1.852 -2.737 10.962 1.00 1.38 C ATOM 875 SG CYS A 57 -2.984 -1.871 9.819 1.00 1.73 S ATOM 0 H CYS A 57 -0.136 -1.185 10.040 1.00 1.26 H new ATOM 0 HA CYS A 57 -1.700 -1.258 12.545 1.00 1.41 H new ATOM 0 HB2 CYS A 57 -1.168 -3.366 10.392 1.00 1.38 H new ATOM 0 HB3 CYS A 57 -2.425 -3.397 11.613 1.00 1.38 H new ATOM 0 HG CYS A 57 -3.540 -2.734 9.022 1.00 1.73 H new ATOM 880 N ARG A 58 1.040 -3.029 11.885 1.00 1.21 N ATOM 881 CA ARG A 58 2.129 -3.931 12.305 1.00 1.17 C ATOM 882 C ARG A 58 1.939 -5.329 11.725 1.00 1.12 C ATOM 883 O ARG A 58 2.906 -6.082 11.692 1.00 1.91 O ATOM 884 CB ARG A 58 2.364 -4.060 13.824 1.00 1.47 C ATOM 885 CG ARG A 58 3.094 -2.840 14.396 1.00 1.40 C ATOM 886 CD ARG A 58 3.278 -2.999 15.909 1.00 1.67 C ATOM 887 NE ARG A 58 4.161 -1.954 16.451 1.00 2.35 N ATOM 888 CZ ARG A 58 4.510 -1.830 17.738 1.00 3.00 C ATOM 889 NH1 ARG A 58 5.344 -0.858 18.113 1.00 3.91 N ATOM 890 NH2 ARG A 58 4.026 -2.677 18.647 1.00 3.34 N ATOM 0 H ARG A 58 1.090 -2.858 10.881 1.00 1.21 H new ATOM 0 HA ARG A 58 3.018 -3.444 11.905 1.00 1.17 H new ATOM 0 HB2 ARG A 58 1.406 -4.180 14.330 1.00 1.47 H new ATOM 0 HB3 ARG A 58 2.946 -4.959 14.026 1.00 1.47 H new ATOM 0 HG2 ARG A 58 4.065 -2.728 13.913 1.00 1.40 H new ATOM 0 HG3 ARG A 58 2.526 -1.934 14.184 1.00 1.40 H new ATOM 0 HD2 ARG A 58 2.308 -2.951 16.403 1.00 1.67 H new ATOM 0 HD3 ARG A 58 3.697 -3.981 16.126 1.00 1.67 H new ATOM 0 HE ARG A 58 4.537 -1.270 15.794 1.00 2.35 H new ATOM 0 HH11 ARG A 58 5.716 -0.209 17.419 1.00 3.91 H new ATOM 0 HH12 ARG A 58 5.610 -0.764 19.093 1.00 3.91 H new ATOM 0 HH21 ARG A 58 3.389 -3.421 18.363 1.00 3.34 H new ATOM 0 HH22 ARG A 58 4.293 -2.581 19.627 1.00 3.34 H new ATOM 904 N VAL A 59 0.724 -5.683 11.293 1.00 0.65 N ATOM 905 CA VAL A 59 0.441 -7.002 10.735 1.00 0.63 C ATOM 906 C VAL A 59 1.454 -7.300 9.632 1.00 0.59 C ATOM 907 O VAL A 59 1.766 -6.431 8.817 1.00 0.57 O ATOM 908 CB VAL A 59 -0.995 -7.081 10.190 1.00 0.78 C ATOM 909 CG1 VAL A 59 -1.358 -8.504 9.751 1.00 1.31 C ATOM 910 CG2 VAL A 59 -2.027 -6.650 11.240 1.00 1.44 C ATOM 0 H VAL A 59 -0.086 -5.063 11.322 1.00 0.65 H new ATOM 0 HA VAL A 59 0.528 -7.749 11.524 1.00 0.63 H new ATOM 0 HB VAL A 59 -1.022 -6.404 9.336 1.00 0.78 H new ATOM 0 HG11 VAL A 59 -2.380 -8.518 9.372 1.00 1.31 H new ATOM 0 HG12 VAL A 59 -0.675 -8.828 8.965 1.00 1.31 H new ATOM 0 HG13 VAL A 59 -1.277 -9.179 10.603 1.00 1.31 H new ATOM 0 HG21 VAL A 59 -3.029 -6.720 10.816 1.00 1.44 H new ATOM 0 HG22 VAL A 59 -1.955 -7.302 12.110 1.00 1.44 H new ATOM 0 HG23 VAL A 59 -1.832 -5.621 11.541 1.00 1.44 H new ATOM 920 N ASP A 60 1.973 -8.523 9.631 1.00 0.64 N ATOM 921 CA ASP A 60 2.951 -8.966 8.652 1.00 0.65 C ATOM 922 C ASP A 60 2.271 -9.076 7.289 1.00 0.69 C ATOM 923 O ASP A 60 1.075 -9.358 7.202 1.00 0.79 O ATOM 924 CB ASP A 60 3.549 -10.308 9.088 1.00 0.80 C ATOM 925 CG ASP A 60 4.668 -10.785 8.158 1.00 1.07 C ATOM 926 OD1 ASP A 60 5.008 -11.980 8.256 1.00 2.11 O ATOM 927 OD2 ASP A 60 5.170 -9.954 7.366 1.00 2.15 O ATOM 0 H ASP A 60 1.723 -9.237 10.315 1.00 0.64 H new ATOM 0 HA ASP A 60 3.766 -8.246 8.578 1.00 0.65 H new ATOM 0 HB2 ASP A 60 3.939 -10.215 10.102 1.00 0.80 H new ATOM 0 HB3 ASP A 60 2.761 -11.060 9.117 1.00 0.80 H new ATOM 932 N ILE A 61 3.030 -8.841 6.225 1.00 0.63 N ATOM 933 CA ILE A 61 2.568 -8.940 4.856 1.00 0.65 C ATOM 934 C ILE A 61 3.335 -9.978 4.044 1.00 0.73 C ATOM 935 O ILE A 61 2.925 -10.287 2.926 1.00 0.79 O ATOM 936 CB ILE A 61 2.663 -7.572 4.198 1.00 0.53 C ATOM 937 CG1 ILE A 61 4.135 -7.173 4.028 1.00 0.48 C ATOM 938 CG2 ILE A 61 1.891 -6.532 5.021 1.00 0.50 C ATOM 939 CD1 ILE A 61 4.212 -5.874 3.260 1.00 0.41 C ATOM 0 H ILE A 61 4.010 -8.569 6.299 1.00 0.63 H new ATOM 0 HA ILE A 61 1.531 -9.276 4.879 1.00 0.65 H new ATOM 0 HB ILE A 61 2.209 -7.616 3.208 1.00 0.53 H new ATOM 0 HG12 ILE A 61 4.609 -7.061 5.003 1.00 0.48 H new ATOM 0 HG13 ILE A 61 4.677 -7.956 3.498 1.00 0.48 H new ATOM 0 HG21 ILE A 61 1.967 -5.557 4.539 1.00 0.50 H new ATOM 0 HG22 ILE A 61 0.843 -6.824 5.085 1.00 0.50 H new ATOM 0 HG23 ILE A 61 2.314 -6.475 6.024 1.00 0.50 H new ATOM 0 HD11 ILE A 61 5.256 -5.586 3.136 1.00 0.41 H new ATOM 0 HD12 ILE A 61 3.753 -6.003 2.280 1.00 0.41 H new ATOM 0 HD13 ILE A 61 3.683 -5.095 3.809 1.00 0.41 H new ATOM 951 N GLU A 62 4.462 -10.470 4.561 1.00 0.77 N ATOM 952 CA GLU A 62 5.177 -11.574 3.949 1.00 0.96 C ATOM 953 C GLU A 62 4.197 -12.720 3.696 1.00 1.18 C ATOM 954 O GLU A 62 3.334 -13.017 4.522 1.00 2.01 O ATOM 955 CB GLU A 62 6.344 -12.040 4.836 1.00 1.09 C ATOM 956 CG GLU A 62 7.305 -12.911 4.016 1.00 1.44 C ATOM 957 CD GLU A 62 8.519 -13.370 4.825 1.00 1.59 C ATOM 958 OE1 GLU A 62 8.511 -14.527 5.293 1.00 2.78 O ATOM 959 OE2 GLU A 62 9.477 -12.567 4.914 1.00 2.00 O ATOM 0 H GLU A 62 4.897 -10.112 5.411 1.00 0.77 H new ATOM 0 HA GLU A 62 5.603 -11.243 3.002 1.00 0.96 H new ATOM 0 HB2 GLU A 62 6.874 -11.177 5.238 1.00 1.09 H new ATOM 0 HB3 GLU A 62 5.963 -12.605 5.687 1.00 1.09 H new ATOM 0 HG2 GLU A 62 6.770 -13.785 3.644 1.00 1.44 H new ATOM 0 HG3 GLU A 62 7.644 -12.350 3.145 1.00 1.44 H new