USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 410 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 -105:sc= -39.2! USER MOD Set 1.2: A 20 CYS SG : rot 111:sc= -47.6! USER MOD Set 1.3: A 40 HIS : no HD1:sc= 0 K(o=-1.3e+02,f=-1.3e+02) USER MOD Set 1.4: A 43 CYS SG : rot 168:sc= -46.4! USER MOD Set 2.1: A 35 CYS SG : rot 177:sc= -26.6! USER MOD Set 2.2: A 37 HIS : no HE2:sc= 0.0233 K(o=-56,f=-59) USER MOD Set 2.3: A 54 CYS SG : rot 138:sc= -25.4! USER MOD Set 2.4: A 57 CYS SG : rot 125:sc= -4.41! USER MOD Single : A 13 THR OG1 : rot 78:sc= 0.76 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 -72:sc= 0.712 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.0371 K(o=0.037,f=-1.7) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.515 K(o=-0.52,f=-6.5!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 8.960 -10.278 -6.378 1.00 1.42 N ATOM 160 CA ASP A 12 9.133 -8.854 -6.634 1.00 1.48 C ATOM 161 C ASP A 12 7.826 -8.144 -6.317 1.00 1.42 C ATOM 162 O ASP A 12 6.884 -8.205 -7.101 1.00 1.68 O ATOM 163 CB ASP A 12 9.532 -8.543 -8.086 1.00 1.88 C ATOM 164 CG ASP A 12 9.812 -7.044 -8.249 1.00 2.25 C ATOM 165 OD1 ASP A 12 10.145 -6.643 -9.386 1.00 3.12 O ATOM 166 OD2 ASP A 12 9.718 -6.314 -7.232 1.00 2.83 O ATOM 0 HA ASP A 12 9.947 -8.505 -5.999 1.00 1.48 H new ATOM 0 HB2 ASP A 12 10.417 -9.117 -8.358 1.00 1.88 H new ATOM 0 HB3 ASP A 12 8.734 -8.847 -8.763 1.00 1.88 H new ATOM 171 N THR A 13 7.783 -7.457 -5.174 1.00 1.48 N ATOM 172 CA THR A 13 6.657 -6.651 -4.730 1.00 1.47 C ATOM 173 C THR A 13 5.325 -7.365 -4.982 1.00 1.44 C ATOM 174 O THR A 13 4.383 -6.783 -5.514 1.00 1.51 O ATOM 175 CB THR A 13 6.777 -5.272 -5.395 1.00 1.59 C ATOM 176 OG1 THR A 13 8.125 -4.846 -5.321 1.00 2.14 O ATOM 177 CG2 THR A 13 5.937 -4.210 -4.680 1.00 2.20 C ATOM 0 H THR A 13 8.560 -7.450 -4.513 1.00 1.48 H new ATOM 0 HA THR A 13 6.677 -6.505 -3.650 1.00 1.47 H new ATOM 0 HB THR A 13 6.426 -5.376 -6.422 1.00 1.59 H new ATOM 0 HG1 THR A 13 8.653 -5.313 -6.002 1.00 2.14 H new ATOM 0 HG21 THR A 13 6.054 -3.252 -5.186 1.00 2.20 H new ATOM 0 HG22 THR A 13 4.887 -4.504 -4.697 1.00 2.20 H new ATOM 0 HG23 THR A 13 6.271 -4.117 -3.646 1.00 2.20 H new ATOM 185 N GLU A 14 5.257 -8.636 -4.581 1.00 1.40 N ATOM 186 CA GLU A 14 4.116 -9.506 -4.812 1.00 1.47 C ATOM 187 C GLU A 14 3.174 -9.413 -3.612 1.00 1.47 C ATOM 188 O GLU A 14 1.979 -9.183 -3.773 1.00 1.76 O ATOM 189 CB GLU A 14 4.629 -10.940 -5.013 1.00 1.55 C ATOM 190 CG GLU A 14 3.613 -11.844 -5.723 1.00 2.00 C ATOM 191 CD GLU A 14 3.627 -11.632 -7.240 1.00 1.79 C ATOM 192 OE1 GLU A 14 2.882 -10.741 -7.706 1.00 2.49 O ATOM 193 OE2 GLU A 14 4.380 -12.366 -7.921 1.00 2.72 O ATOM 0 H GLU A 14 6.015 -9.094 -4.075 1.00 1.40 H new ATOM 0 HA GLU A 14 3.565 -9.206 -5.703 1.00 1.47 H new ATOM 0 HB2 GLU A 14 5.551 -10.912 -5.594 1.00 1.55 H new ATOM 0 HB3 GLU A 14 4.876 -11.371 -4.043 1.00 1.55 H new ATOM 0 HG2 GLU A 14 3.836 -12.887 -5.500 1.00 2.00 H new ATOM 0 HG3 GLU A 14 2.614 -11.642 -5.337 1.00 2.00 H new ATOM 200 N GLU A 15 3.709 -9.573 -2.394 1.00 1.30 N ATOM 201 CA GLU A 15 2.902 -9.654 -1.182 1.00 1.44 C ATOM 202 C GLU A 15 3.711 -9.129 0.010 1.00 1.26 C ATOM 203 O GLU A 15 3.885 -9.789 1.033 1.00 1.37 O ATOM 204 CB GLU A 15 2.429 -11.106 -1.009 1.00 1.76 C ATOM 205 CG GLU A 15 3.573 -12.129 -0.894 1.00 3.70 C ATOM 206 CD GLU A 15 3.265 -13.408 -1.677 1.00 4.20 C ATOM 207 OE1 GLU A 15 2.404 -14.185 -1.208 1.00 4.62 O ATOM 208 OE2 GLU A 15 3.899 -13.593 -2.739 1.00 4.85 O ATOM 0 H GLU A 15 4.712 -9.649 -2.228 1.00 1.30 H new ATOM 0 HA GLU A 15 2.014 -9.026 -1.250 1.00 1.44 H new ATOM 0 HB2 GLU A 15 1.807 -11.170 -0.116 1.00 1.76 H new ATOM 0 HB3 GLU A 15 1.799 -11.375 -1.857 1.00 1.76 H new ATOM 0 HG2 GLU A 15 4.497 -11.687 -1.267 1.00 3.70 H new ATOM 0 HG3 GLU A 15 3.738 -12.375 0.155 1.00 3.70 H new ATOM 215 N LYS A 16 4.230 -7.905 -0.121 1.00 1.04 N ATOM 216 CA LYS A 16 5.094 -7.293 0.887 1.00 0.87 C ATOM 217 C LYS A 16 4.508 -5.949 1.307 1.00 0.71 C ATOM 218 O LYS A 16 4.400 -5.030 0.498 1.00 0.67 O ATOM 219 CB LYS A 16 6.518 -7.140 0.331 1.00 0.82 C ATOM 220 CG LYS A 16 7.042 -8.485 -0.179 1.00 1.03 C ATOM 221 CD LYS A 16 8.563 -8.530 -0.365 1.00 1.15 C ATOM 222 CE LYS A 16 8.936 -8.165 -1.804 1.00 1.04 C ATOM 223 NZ LYS A 16 10.062 -8.989 -2.293 1.00 1.27 N ATOM 0 H LYS A 16 4.061 -7.310 -0.932 1.00 1.04 H new ATOM 0 HA LYS A 16 5.149 -7.932 1.769 1.00 0.87 H new ATOM 0 HB2 LYS A 16 6.522 -6.411 -0.479 1.00 0.82 H new ATOM 0 HB3 LYS A 16 7.179 -6.757 1.108 1.00 0.82 H new ATOM 0 HG2 LYS A 16 6.748 -9.267 0.521 1.00 1.03 H new ATOM 0 HG3 LYS A 16 6.563 -8.713 -1.131 1.00 1.03 H new ATOM 0 HD2 LYS A 16 9.041 -7.838 0.328 1.00 1.15 H new ATOM 0 HD3 LYS A 16 8.935 -9.527 -0.128 1.00 1.15 H new ATOM 0 HE2 LYS A 16 8.071 -8.305 -2.453 1.00 1.04 H new ATOM 0 HE3 LYS A 16 9.205 -7.110 -1.856 1.00 1.04 H new ATOM 0 HZ1 LYS A 16 10.291 -8.718 -3.271 1.00 1.27 H new ATOM 0 HZ2 LYS A 16 10.893 -8.836 -1.687 1.00 1.27 H new ATOM 0 HZ3 LYS A 16 9.794 -9.994 -2.266 1.00 1.27 H new ATOM 237 N CYS A 17 4.125 -5.840 2.576 1.00 0.71 N ATOM 238 CA CYS A 17 3.662 -4.624 3.225 1.00 0.65 C ATOM 239 C CYS A 17 4.888 -3.718 3.390 1.00 0.56 C ATOM 240 O CYS A 17 5.723 -3.959 4.260 1.00 0.65 O ATOM 241 CB CYS A 17 3.098 -5.044 4.600 1.00 0.76 C ATOM 242 SG CYS A 17 1.783 -3.956 5.227 1.00 0.68 S ATOM 0 H CYS A 17 4.131 -6.640 3.209 1.00 0.71 H new ATOM 0 HA CYS A 17 2.893 -4.095 2.662 1.00 0.65 H new ATOM 0 HB2 CYS A 17 2.710 -6.060 4.527 1.00 0.76 H new ATOM 0 HB3 CYS A 17 3.913 -5.066 5.324 1.00 0.76 H new ATOM 0 HG CYS A 17 2.258 -3.203 6.174 1.00 0.68 H new ATOM 247 N THR A 18 5.028 -2.663 2.583 1.00 0.50 N ATOM 248 CA THR A 18 6.179 -1.775 2.740 1.00 0.53 C ATOM 249 C THR A 18 5.805 -0.589 3.627 1.00 0.49 C ATOM 250 O THR A 18 6.643 0.252 3.938 1.00 0.67 O ATOM 251 CB THR A 18 6.697 -1.329 1.371 1.00 0.71 C ATOM 252 OG1 THR A 18 5.699 -0.589 0.710 1.00 0.82 O ATOM 253 CG2 THR A 18 7.086 -2.528 0.503 1.00 0.82 C ATOM 0 H THR A 18 4.380 -2.409 1.837 1.00 0.50 H new ATOM 0 HA THR A 18 6.989 -2.313 3.232 1.00 0.53 H new ATOM 0 HB THR A 18 7.584 -0.715 1.530 1.00 0.71 H new ATOM 0 HG1 THR A 18 6.031 -0.302 -0.166 1.00 0.82 H new ATOM 0 HG21 THR A 18 7.450 -2.176 -0.462 1.00 0.82 H new ATOM 0 HG22 THR A 18 7.871 -3.098 1.000 1.00 0.82 H new ATOM 0 HG23 THR A 18 6.215 -3.166 0.352 1.00 0.82 H new ATOM 261 N ILE A 19 4.536 -0.513 4.029 1.00 0.66 N ATOM 262 CA ILE A 19 4.028 0.466 4.964 1.00 0.83 C ATOM 263 C ILE A 19 4.375 -0.015 6.367 1.00 0.91 C ATOM 264 O ILE A 19 5.030 0.679 7.140 1.00 1.11 O ATOM 265 CB ILE A 19 2.511 0.536 4.815 1.00 0.80 C ATOM 266 CG1 ILE A 19 2.140 0.712 3.326 1.00 0.79 C ATOM 267 CG2 ILE A 19 1.961 1.541 5.832 1.00 0.94 C ATOM 268 CD1 ILE A 19 0.876 1.471 3.015 1.00 0.99 C ATOM 0 H ILE A 19 3.818 -1.156 3.696 1.00 0.66 H new ATOM 0 HA ILE A 19 4.459 1.450 4.780 1.00 0.83 H new ATOM 0 HB ILE A 19 2.004 -0.393 5.075 1.00 0.80 H new ATOM 0 HG12 ILE A 19 2.968 1.218 2.829 1.00 0.79 H new ATOM 0 HG13 ILE A 19 2.057 -0.279 2.879 1.00 0.79 H new ATOM 0 HG21 ILE A 19 0.877 1.600 5.735 1.00 0.94 H new ATOM 0 HG22 ILE A 19 2.218 1.216 6.840 1.00 0.94 H new ATOM 0 HG23 ILE A 19 2.396 2.523 5.645 1.00 0.94 H new ATOM 0 HD11 ILE A 19 0.737 1.519 1.935 1.00 0.99 H new ATOM 0 HD12 ILE A 19 0.025 0.962 3.468 1.00 0.99 H new ATOM 0 HD13 ILE A 19 0.950 2.481 3.417 1.00 0.99 H new ATOM 280 N CYS A 20 3.902 -1.228 6.656 1.00 0.86 N ATOM 281 CA CYS A 20 3.971 -1.925 7.921 1.00 1.00 C ATOM 282 C CYS A 20 5.216 -2.825 7.942 1.00 0.94 C ATOM 283 O CYS A 20 5.360 -3.639 8.851 1.00 1.12 O ATOM 284 CB CYS A 20 2.659 -2.732 8.094 1.00 1.19 C ATOM 285 SG CYS A 20 1.790 -3.171 6.527 1.00 1.75 S ATOM 0 H CYS A 20 3.424 -1.785 5.948 1.00 0.86 H new ATOM 0 HA CYS A 20 4.064 -1.230 8.755 1.00 1.00 H new ATOM 0 HB2 CYS A 20 2.886 -3.651 8.634 1.00 1.19 H new ATOM 0 HB3 CYS A 20 1.977 -2.155 8.719 1.00 1.19 H new ATOM 0 HG CYS A 20 1.867 -4.454 6.333 1.00 1.75 H new ATOM 290 N LEU A 21 6.124 -2.657 6.970 1.00 0.85 N ATOM 291 CA LEU A 21 7.450 -3.261 6.889 1.00 1.00 C ATOM 292 C LEU A 21 7.439 -4.735 7.302 1.00 1.16 C ATOM 293 O LEU A 21 8.203 -5.161 8.165 1.00 1.46 O ATOM 294 CB LEU A 21 8.447 -2.420 7.706 1.00 1.30 C ATOM 295 CG LEU A 21 8.559 -0.962 7.223 1.00 1.49 C ATOM 296 CD1 LEU A 21 9.354 -0.140 8.240 1.00 1.82 C ATOM 297 CD2 LEU A 21 9.260 -0.868 5.863 1.00 1.71 C ATOM 0 H LEU A 21 5.933 -2.055 6.169 1.00 0.85 H new ATOM 0 HA LEU A 21 7.776 -3.258 5.849 1.00 1.00 H new ATOM 0 HB2 LEU A 21 8.143 -2.426 8.753 1.00 1.30 H new ATOM 0 HB3 LEU A 21 9.430 -2.887 7.657 1.00 1.30 H new ATOM 0 HG LEU A 21 7.546 -0.572 7.121 1.00 1.49 H new ATOM 0 HD11 LEU A 21 9.431 0.891 7.894 1.00 1.82 H new ATOM 0 HD12 LEU A 21 8.845 -0.163 9.204 1.00 1.82 H new ATOM 0 HD13 LEU A 21 10.353 -0.562 8.347 1.00 1.82 H new ATOM 0 HD21 LEU A 21 9.320 0.176 5.556 1.00 1.71 H new ATOM 0 HD22 LEU A 21 10.266 -1.281 5.943 1.00 1.71 H new ATOM 0 HD23 LEU A 21 8.694 -1.432 5.122 1.00 1.71 H new ATOM 309 N SER A 22 6.582 -5.528 6.662 1.00 1.02 N ATOM 310 CA SER A 22 6.489 -6.960 6.895 1.00 1.21 C ATOM 311 C SER A 22 5.994 -7.642 5.631 1.00 1.09 C ATOM 312 O SER A 22 5.301 -7.043 4.818 1.00 0.92 O ATOM 313 CB SER A 22 5.560 -7.249 8.079 1.00 1.32 C ATOM 314 OG SER A 22 4.492 -6.322 8.152 1.00 1.36 O ATOM 0 H SER A 22 5.927 -5.186 5.959 1.00 1.02 H new ATOM 0 HA SER A 22 7.474 -7.354 7.144 1.00 1.21 H new ATOM 0 HB2 SER A 22 5.159 -8.258 7.987 1.00 1.32 H new ATOM 0 HB3 SER A 22 6.133 -7.217 9.006 1.00 1.32 H new ATOM 0 HG SER A 22 4.832 -5.454 8.454 1.00 1.36 H new ATOM 320 N ILE A 23 6.372 -8.899 5.441 1.00 1.27 N ATOM 321 CA ILE A 23 5.857 -9.699 4.348 1.00 1.29 C ATOM 322 C ILE A 23 4.500 -10.243 4.804 1.00 1.28 C ATOM 323 O ILE A 23 4.203 -10.223 6.001 1.00 1.32 O ATOM 324 CB ILE A 23 6.854 -10.817 4.008 1.00 1.50 C ATOM 325 CG1 ILE A 23 8.320 -10.332 3.974 1.00 1.84 C ATOM 326 CG2 ILE A 23 6.461 -11.458 2.674 1.00 1.52 C ATOM 327 CD1 ILE A 23 8.545 -9.001 3.245 1.00 1.21 C ATOM 0 H ILE A 23 7.040 -9.386 6.038 1.00 1.27 H new ATOM 0 HA ILE A 23 5.727 -9.116 3.436 1.00 1.29 H new ATOM 0 HB ILE A 23 6.802 -11.557 4.806 1.00 1.50 H new ATOM 0 HG12 ILE A 23 8.678 -10.233 4.999 1.00 1.84 H new ATOM 0 HG13 ILE A 23 8.930 -11.099 3.496 1.00 1.84 H new ATOM 0 HG21 ILE A 23 7.167 -12.252 2.430 1.00 1.52 H new ATOM 0 HG22 ILE A 23 5.458 -11.876 2.753 1.00 1.52 H new ATOM 0 HG23 ILE A 23 6.479 -10.703 1.888 1.00 1.52 H new ATOM 0 HD11 ILE A 23 9.604 -8.744 3.275 1.00 1.21 H new ATOM 0 HD12 ILE A 23 8.223 -9.095 2.208 1.00 1.21 H new ATOM 0 HD13 ILE A 23 7.968 -8.216 3.734 1.00 1.21 H new ATOM 339 N LEU A 24 3.666 -10.688 3.866 1.00 1.29 N ATOM 340 CA LEU A 24 2.287 -11.045 4.125 1.00 1.29 C ATOM 341 C LEU A 24 2.084 -12.545 3.910 1.00 1.39 C ATOM 342 O LEU A 24 2.271 -13.302 4.857 1.00 1.58 O ATOM 343 CB LEU A 24 1.414 -10.166 3.233 1.00 1.25 C ATOM 344 CG LEU A 24 1.630 -8.671 3.483 1.00 1.23 C ATOM 345 CD1 LEU A 24 0.928 -7.871 2.391 1.00 1.34 C ATOM 346 CD2 LEU A 24 1.110 -8.322 4.874 1.00 1.36 C ATOM 0 H LEU A 24 3.941 -10.810 2.891 1.00 1.29 H new ATOM 0 HA LEU A 24 2.003 -10.863 5.161 1.00 1.29 H new ATOM 0 HB2 LEU A 24 1.628 -10.390 2.188 1.00 1.25 H new ATOM 0 HB3 LEU A 24 0.366 -10.411 3.403 1.00 1.25 H new ATOM 0 HG LEU A 24 2.690 -8.420 3.447 1.00 1.23 H new ATOM 0 HD11 LEU A 24 1.080 -6.806 2.566 1.00 1.34 H new ATOM 0 HD12 LEU A 24 1.341 -8.142 1.419 1.00 1.34 H new ATOM 0 HD13 LEU A 24 -0.139 -8.093 2.406 1.00 1.34 H new ATOM 0 HD21 LEU A 24 1.259 -7.259 5.062 1.00 1.36 H new ATOM 0 HD22 LEU A 24 0.047 -8.555 4.934 1.00 1.36 H new ATOM 0 HD23 LEU A 24 1.652 -8.902 5.621 1.00 1.36 H new ATOM 358 N GLU A 25 1.741 -12.963 2.688 1.00 1.36 N ATOM 359 CA GLU A 25 1.848 -14.317 2.145 1.00 1.52 C ATOM 360 C GLU A 25 0.538 -15.077 2.368 1.00 1.49 C ATOM 361 O GLU A 25 0.535 -16.223 2.816 1.00 2.16 O ATOM 362 CB GLU A 25 3.056 -15.110 2.686 1.00 1.93 C ATOM 363 CG GLU A 25 4.394 -14.362 2.658 1.00 1.56 C ATOM 364 CD GLU A 25 5.611 -15.259 2.907 1.00 1.87 C ATOM 365 OE1 GLU A 25 6.649 -15.009 2.252 1.00 2.34 O ATOM 366 OE2 GLU A 25 5.525 -16.140 3.792 1.00 2.47 O ATOM 0 H GLU A 25 1.353 -12.314 2.003 1.00 1.36 H new ATOM 0 HA GLU A 25 2.028 -14.212 1.075 1.00 1.52 H new ATOM 0 HB2 GLU A 25 2.845 -15.406 3.714 1.00 1.93 H new ATOM 0 HB3 GLU A 25 3.158 -16.026 2.105 1.00 1.93 H new ATOM 0 HG2 GLU A 25 4.506 -13.874 1.690 1.00 1.56 H new ATOM 0 HG3 GLU A 25 4.375 -13.575 3.411 1.00 1.56 H new ATOM 373 N GLU A 26 -0.603 -14.451 2.079 1.00 1.57 N ATOM 374 CA GLU A 26 -1.888 -15.090 2.307 1.00 1.83 C ATOM 375 C GLU A 26 -2.944 -14.529 1.358 1.00 1.69 C ATOM 376 O GLU A 26 -2.614 -13.918 0.346 1.00 3.21 O ATOM 377 CB GLU A 26 -2.278 -14.957 3.792 1.00 3.18 C ATOM 378 CG GLU A 26 -2.855 -16.285 4.295 1.00 4.17 C ATOM 379 CD GLU A 26 -3.515 -16.132 5.665 1.00 5.51 C ATOM 380 OE1 GLU A 26 -4.715 -15.778 5.668 1.00 6.23 O ATOM 381 OE2 GLU A 26 -2.833 -16.384 6.682 1.00 6.28 O ATOM 0 H GLU A 26 -0.659 -13.510 1.690 1.00 1.57 H new ATOM 0 HA GLU A 26 -1.816 -16.155 2.086 1.00 1.83 H new ATOM 0 HB2 GLU A 26 -1.405 -14.681 4.384 1.00 3.18 H new ATOM 0 HB3 GLU A 26 -3.012 -14.160 3.915 1.00 3.18 H new ATOM 0 HG2 GLU A 26 -3.586 -16.659 3.578 1.00 4.17 H new ATOM 0 HG3 GLU A 26 -2.060 -17.028 4.355 1.00 4.17 H new ATOM 388 N GLY A 27 -4.229 -14.725 1.663 1.00 1.58 N ATOM 389 CA GLY A 27 -5.302 -14.134 0.880 1.00 2.47 C ATOM 390 C GLY A 27 -5.506 -12.692 1.321 1.00 2.21 C ATOM 391 O GLY A 27 -6.564 -12.345 1.837 1.00 2.30 O ATOM 0 H GLY A 27 -4.546 -15.291 2.450 1.00 1.58 H new ATOM 0 HA2 GLY A 27 -5.057 -14.171 -0.181 1.00 2.47 H new ATOM 0 HA3 GLY A 27 -6.222 -14.702 1.015 1.00 2.47 H new ATOM 395 N GLU A 28 -4.478 -11.860 1.160 1.00 2.13 N ATOM 396 CA GLU A 28 -4.531 -10.476 1.601 1.00 2.16 C ATOM 397 C GLU A 28 -5.631 -9.681 0.901 1.00 1.92 C ATOM 398 O GLU A 28 -5.767 -9.698 -0.323 1.00 2.16 O ATOM 399 CB GLU A 28 -3.211 -9.785 1.285 1.00 2.86 C ATOM 400 CG GLU A 28 -2.034 -10.404 2.031 1.00 3.47 C ATOM 401 CD GLU A 28 -0.850 -10.581 1.085 1.00 5.46 C ATOM 402 OE1 GLU A 28 -0.266 -11.682 1.138 1.00 6.28 O ATOM 403 OE2 GLU A 28 -0.522 -9.609 0.369 1.00 6.67 O ATOM 0 H GLU A 28 -3.595 -12.127 0.724 1.00 2.13 H new ATOM 0 HA GLU A 28 -4.733 -10.500 2.672 1.00 2.16 H new ATOM 0 HB2 GLU A 28 -3.025 -9.837 0.212 1.00 2.86 H new ATOM 0 HB3 GLU A 28 -3.286 -8.729 1.544 1.00 2.86 H new ATOM 0 HG2 GLU A 28 -1.749 -9.767 2.869 1.00 3.47 H new ATOM 0 HG3 GLU A 28 -2.324 -11.368 2.448 1.00 3.47 H new ATOM 410 N ASP A 29 -6.322 -8.856 1.682 1.00 1.68 N ATOM 411 CA ASP A 29 -7.066 -7.732 1.143 1.00 1.60 C ATOM 412 C ASP A 29 -6.024 -6.714 0.680 1.00 1.47 C ATOM 413 O ASP A 29 -5.500 -5.950 1.491 1.00 1.67 O ATOM 414 CB ASP A 29 -7.941 -7.084 2.225 1.00 1.56 C ATOM 415 CG ASP A 29 -9.342 -7.658 2.391 1.00 2.02 C ATOM 416 OD1 ASP A 29 -9.698 -8.599 1.654 1.00 2.77 O ATOM 417 OD2 ASP A 29 -10.054 -7.086 3.251 1.00 2.81 O ATOM 0 H ASP A 29 -6.380 -8.949 2.696 1.00 1.68 H new ATOM 0 HA ASP A 29 -7.719 -8.060 0.334 1.00 1.60 H new ATOM 0 HB2 ASP A 29 -7.422 -7.166 3.180 1.00 1.56 H new ATOM 0 HB3 ASP A 29 -8.031 -6.021 2.002 1.00 1.56 H new ATOM 422 N VAL A 30 -5.685 -6.702 -0.608 1.00 1.30 N ATOM 423 CA VAL A 30 -4.763 -5.703 -1.134 1.00 1.22 C ATOM 424 C VAL A 30 -5.541 -4.455 -1.556 1.00 1.11 C ATOM 425 O VAL A 30 -6.283 -4.463 -2.538 1.00 1.68 O ATOM 426 CB VAL A 30 -3.893 -6.277 -2.260 1.00 1.46 C ATOM 427 CG1 VAL A 30 -2.923 -7.300 -1.663 1.00 1.62 C ATOM 428 CG2 VAL A 30 -4.659 -6.971 -3.396 1.00 1.82 C ATOM 0 H VAL A 30 -6.032 -7.367 -1.299 1.00 1.30 H new ATOM 0 HA VAL A 30 -4.068 -5.408 -0.348 1.00 1.22 H new ATOM 0 HB VAL A 30 -3.394 -5.416 -2.704 1.00 1.46 H new ATOM 0 HG11 VAL A 30 -2.299 -7.715 -2.455 1.00 1.62 H new ATOM 0 HG12 VAL A 30 -2.291 -6.812 -0.921 1.00 1.62 H new ATOM 0 HG13 VAL A 30 -3.487 -8.102 -1.188 1.00 1.62 H new ATOM 0 HG21 VAL A 30 -3.952 -7.340 -4.139 1.00 1.82 H new ATOM 0 HG22 VAL A 30 -5.231 -7.807 -2.992 1.00 1.82 H new ATOM 0 HG23 VAL A 30 -5.339 -6.259 -3.864 1.00 1.82 H new ATOM 438 N ARG A 31 -5.391 -3.352 -0.822 1.00 0.74 N ATOM 439 CA ARG A 31 -6.198 -2.159 -1.080 1.00 0.85 C ATOM 440 C ARG A 31 -5.409 -1.209 -1.972 1.00 1.05 C ATOM 441 O ARG A 31 -4.947 -0.157 -1.536 1.00 1.83 O ATOM 442 CB ARG A 31 -6.667 -1.513 0.232 1.00 0.87 C ATOM 443 CG ARG A 31 -7.859 -0.582 -0.036 1.00 1.19 C ATOM 444 CD ARG A 31 -8.174 0.283 1.190 1.00 2.15 C ATOM 445 NE ARG A 31 -9.575 0.730 1.197 1.00 2.59 N ATOM 446 CZ ARG A 31 -10.167 1.368 2.218 1.00 3.65 C ATOM 447 NH1 ARG A 31 -11.461 1.685 2.128 1.00 4.23 N ATOM 448 NH2 ARG A 31 -9.469 1.688 3.311 1.00 4.68 N ATOM 0 H ARG A 31 -4.727 -3.259 -0.053 1.00 0.74 H new ATOM 0 HA ARG A 31 -7.110 -2.432 -1.611 1.00 0.85 H new ATOM 0 HB2 ARG A 31 -6.952 -2.286 0.946 1.00 0.87 H new ATOM 0 HB3 ARG A 31 -5.849 -0.950 0.682 1.00 0.87 H new ATOM 0 HG2 ARG A 31 -7.638 0.059 -0.890 1.00 1.19 H new ATOM 0 HG3 ARG A 31 -8.735 -1.175 -0.301 1.00 1.19 H new ATOM 0 HD2 ARG A 31 -7.969 -0.285 2.098 1.00 2.15 H new ATOM 0 HD3 ARG A 31 -7.515 1.151 1.201 1.00 2.15 H new ATOM 0 HE ARG A 31 -10.137 0.542 0.367 1.00 2.59 H new ATOM 0 HH11 ARG A 31 -11.988 1.442 1.289 1.00 4.23 H new ATOM 0 HH12 ARG A 31 -11.922 2.170 2.898 1.00 4.23 H new ATOM 0 HH21 ARG A 31 -8.480 1.447 3.373 1.00 4.68 H new ATOM 0 HH22 ARG A 31 -9.925 2.173 4.084 1.00 4.68 H new ATOM 462 N ARG A 32 -5.228 -1.592 -3.235 1.00 0.60 N ATOM 463 CA ARG A 32 -4.460 -0.788 -4.174 1.00 0.64 C ATOM 464 C ARG A 32 -5.169 0.537 -4.425 1.00 0.72 C ATOM 465 O ARG A 32 -6.390 0.578 -4.565 1.00 1.03 O ATOM 466 CB ARG A 32 -4.190 -1.568 -5.465 1.00 0.64 C ATOM 467 CG ARG A 32 -5.454 -1.975 -6.240 1.00 1.16 C ATOM 468 CD ARG A 32 -5.795 -0.992 -7.368 1.00 1.06 C ATOM 469 NE ARG A 32 -6.910 -1.492 -8.188 1.00 1.50 N ATOM 470 CZ ARG A 32 -6.832 -2.488 -9.082 1.00 2.12 C ATOM 471 NH1 ARG A 32 -7.925 -2.893 -9.729 1.00 2.49 N ATOM 472 NH2 ARG A 32 -5.663 -3.083 -9.327 1.00 3.48 N ATOM 0 H ARG A 32 -5.604 -2.455 -3.628 1.00 0.60 H new ATOM 0 HA ARG A 32 -3.486 -0.559 -3.742 1.00 0.64 H new ATOM 0 HB2 ARG A 32 -3.560 -0.962 -6.116 1.00 0.64 H new ATOM 0 HB3 ARG A 32 -3.624 -2.467 -5.220 1.00 0.64 H new ATOM 0 HG2 ARG A 32 -5.313 -2.971 -6.661 1.00 1.16 H new ATOM 0 HG3 ARG A 32 -6.295 -2.037 -5.550 1.00 1.16 H new ATOM 0 HD2 ARG A 32 -6.058 -0.023 -6.943 1.00 1.06 H new ATOM 0 HD3 ARG A 32 -4.918 -0.837 -7.997 1.00 1.06 H new ATOM 0 HE ARG A 32 -7.818 -1.043 -8.066 1.00 1.50 H new ATOM 0 HH11 ARG A 32 -8.822 -2.445 -9.544 1.00 2.49 H new ATOM 0 HH12 ARG A 32 -7.864 -3.651 -10.409 1.00 2.49 H new ATOM 0 HH21 ARG A 32 -4.823 -2.781 -8.833 1.00 3.48 H new ATOM 0 HH22 ARG A 32 -5.609 -3.840 -10.008 1.00 3.48 H new ATOM 486 N LEU A 33 -4.396 1.616 -4.486 1.00 0.76 N ATOM 487 CA LEU A 33 -4.872 2.975 -4.585 1.00 0.86 C ATOM 488 C LEU A 33 -4.946 3.378 -6.073 1.00 0.87 C ATOM 489 O LEU A 33 -4.402 2.657 -6.913 1.00 0.90 O ATOM 490 CB LEU A 33 -3.876 3.846 -3.814 1.00 1.03 C ATOM 491 CG LEU A 33 -3.158 3.261 -2.577 1.00 0.79 C ATOM 492 CD1 LEU A 33 -1.937 4.122 -2.246 1.00 1.70 C ATOM 493 CD2 LEU A 33 -4.099 3.193 -1.375 1.00 1.77 C ATOM 0 H LEU A 33 -3.378 1.556 -4.466 1.00 0.76 H new ATOM 0 HA LEU A 33 -5.871 3.095 -4.165 1.00 0.86 H new ATOM 0 HB2 LEU A 33 -3.108 4.166 -4.518 1.00 1.03 H new ATOM 0 HB3 LEU A 33 -4.406 4.742 -3.492 1.00 1.03 H new ATOM 0 HG LEU A 33 -2.838 2.245 -2.806 1.00 0.79 H new ATOM 0 HD11 LEU A 33 -1.428 3.712 -1.374 1.00 1.70 H new ATOM 0 HD12 LEU A 33 -1.254 4.127 -3.095 1.00 1.70 H new ATOM 0 HD13 LEU A 33 -2.258 5.142 -2.033 1.00 1.70 H new ATOM 0 HD21 LEU A 33 -3.567 2.777 -0.519 1.00 1.77 H new ATOM 0 HD22 LEU A 33 -4.451 4.195 -1.131 1.00 1.77 H new ATOM 0 HD23 LEU A 33 -4.951 2.558 -1.616 1.00 1.77 H new ATOM 505 N PRO A 34 -5.488 4.557 -6.443 1.00 0.87 N ATOM 506 CA PRO A 34 -5.491 5.021 -7.835 1.00 0.89 C ATOM 507 C PRO A 34 -4.083 5.367 -8.346 1.00 0.87 C ATOM 508 O PRO A 34 -3.886 5.640 -9.525 1.00 1.08 O ATOM 509 CB PRO A 34 -6.410 6.247 -7.854 1.00 0.96 C ATOM 510 CG PRO A 34 -6.271 6.814 -6.443 1.00 0.93 C ATOM 511 CD PRO A 34 -6.091 5.566 -5.579 1.00 0.89 C ATOM 0 HA PRO A 34 -5.843 4.236 -8.504 1.00 0.89 H new ATOM 0 HB2 PRO A 34 -6.101 6.969 -8.610 1.00 0.96 H new ATOM 0 HB3 PRO A 34 -7.441 5.973 -8.077 1.00 0.96 H new ATOM 0 HG2 PRO A 34 -5.417 7.486 -6.362 1.00 0.93 H new ATOM 0 HG3 PRO A 34 -7.153 7.383 -6.149 1.00 0.93 H new ATOM 0 HD2 PRO A 34 -5.453 5.775 -4.721 1.00 0.89 H new ATOM 0 HD3 PRO A 34 -7.048 5.222 -5.188 1.00 0.89 H new ATOM 519 N CYS A 35 -3.093 5.317 -7.455 1.00 0.71 N ATOM 520 CA CYS A 35 -1.686 5.607 -7.653 1.00 0.77 C ATOM 521 C CYS A 35 -0.942 4.313 -8.035 1.00 0.75 C ATOM 522 O CYS A 35 0.292 4.267 -7.950 1.00 0.77 O ATOM 523 CB CYS A 35 -1.273 6.184 -6.288 1.00 1.08 C ATOM 524 SG CYS A 35 0.486 6.226 -5.882 1.00 1.23 S ATOM 0 H CYS A 35 -3.281 5.047 -6.489 1.00 0.71 H new ATOM 0 HA CYS A 35 -1.458 6.300 -8.462 1.00 0.77 H new ATOM 0 HB2 CYS A 35 -1.654 7.203 -6.227 1.00 1.08 H new ATOM 0 HB3 CYS A 35 -1.780 5.608 -5.515 1.00 1.08 H new ATOM 0 HG CYS A 35 0.651 6.801 -4.728 1.00 1.23 H new ATOM 529 N MET A 36 -1.675 3.276 -8.462 1.00 0.87 N ATOM 530 CA MET A 36 -1.169 1.979 -8.894 1.00 0.95 C ATOM 531 C MET A 36 -0.078 1.469 -7.961 1.00 0.89 C ATOM 532 O MET A 36 1.109 1.514 -8.273 1.00 0.98 O ATOM 533 CB MET A 36 -0.693 2.040 -10.350 1.00 1.17 C ATOM 534 CG MET A 36 -1.821 2.484 -11.282 1.00 1.65 C ATOM 535 SD MET A 36 -1.328 2.562 -13.021 1.00 2.51 S ATOM 536 CE MET A 36 -2.634 3.654 -13.635 1.00 3.73 C ATOM 0 H MET A 36 -2.692 3.329 -8.516 1.00 0.87 H new ATOM 0 HA MET A 36 -1.988 1.262 -8.845 1.00 0.95 H new ATOM 0 HB2 MET A 36 0.145 2.733 -10.433 1.00 1.17 H new ATOM 0 HB3 MET A 36 -0.328 1.060 -10.657 1.00 1.17 H new ATOM 0 HG2 MET A 36 -2.659 1.794 -11.180 1.00 1.65 H new ATOM 0 HG3 MET A 36 -2.176 3.466 -10.968 1.00 1.65 H new ATOM 0 HE1 MET A 36 -2.496 3.821 -14.703 1.00 3.73 H new ATOM 0 HE2 MET A 36 -3.606 3.192 -13.462 1.00 3.73 H new ATOM 0 HE3 MET A 36 -2.587 4.608 -13.110 1.00 3.73 H new ATOM 546 N HIS A 37 -0.481 1.008 -6.780 1.00 0.84 N ATOM 547 CA HIS A 37 0.471 0.660 -5.744 1.00 0.83 C ATOM 548 C HIS A 37 -0.128 -0.470 -4.903 1.00 0.91 C ATOM 549 O HIS A 37 -1.219 -0.302 -4.358 1.00 1.43 O ATOM 550 CB HIS A 37 0.774 1.934 -4.929 1.00 0.86 C ATOM 551 CG HIS A 37 2.205 2.390 -5.073 1.00 0.91 C ATOM 552 ND1 HIS A 37 2.702 3.459 -5.839 1.00 0.82 N ATOM 553 CD2 HIS A 37 3.250 1.767 -4.449 1.00 1.27 C ATOM 554 CE1 HIS A 37 4.030 3.438 -5.655 1.00 1.17 C ATOM 555 NE2 HIS A 37 4.390 2.437 -4.828 1.00 1.45 N ATOM 0 H HIS A 37 -1.458 0.869 -6.523 1.00 0.84 H new ATOM 0 HA HIS A 37 1.416 0.296 -6.147 1.00 0.83 H new ATOM 0 HB2 HIS A 37 0.108 2.734 -5.252 1.00 0.86 H new ATOM 0 HB3 HIS A 37 0.561 1.747 -3.877 1.00 0.86 H new ATOM 0 HD1 HIS A 37 2.167 4.111 -6.412 1.00 0.82 H new ATOM 0 HD2 HIS A 37 3.192 0.915 -3.788 1.00 1.27 H new ATOM 0 HE1 HIS A 37 4.721 4.132 -6.110 1.00 1.17 H new ATOM 563 N LEU A 38 0.552 -1.624 -4.839 1.00 0.85 N ATOM 564 CA LEU A 38 0.195 -2.752 -3.990 1.00 1.03 C ATOM 565 C LEU A 38 0.459 -2.368 -2.546 1.00 0.76 C ATOM 566 O LEU A 38 1.556 -1.903 -2.257 1.00 1.04 O ATOM 567 CB LEU A 38 1.105 -3.940 -4.342 1.00 1.78 C ATOM 568 CG LEU A 38 1.095 -5.069 -3.294 1.00 1.37 C ATOM 569 CD1 LEU A 38 -0.261 -5.761 -3.242 1.00 1.36 C ATOM 570 CD2 LEU A 38 2.176 -6.071 -3.651 1.00 2.28 C ATOM 0 H LEU A 38 1.389 -1.795 -5.396 1.00 0.85 H new ATOM 0 HA LEU A 38 -0.853 -3.016 -4.135 1.00 1.03 H new ATOM 0 HB2 LEU A 38 0.796 -4.349 -5.304 1.00 1.78 H new ATOM 0 HB3 LEU A 38 2.126 -3.579 -4.462 1.00 1.78 H new ATOM 0 HG LEU A 38 1.286 -4.642 -2.309 1.00 1.37 H new ATOM 0 HD11 LEU A 38 -0.237 -6.553 -2.493 1.00 1.36 H new ATOM 0 HD12 LEU A 38 -1.030 -5.035 -2.978 1.00 1.36 H new ATOM 0 HD13 LEU A 38 -0.488 -6.191 -4.218 1.00 1.36 H new ATOM 0 HD21 LEU A 38 2.181 -6.877 -2.917 1.00 2.28 H new ATOM 0 HD22 LEU A 38 1.978 -6.482 -4.641 1.00 2.28 H new ATOM 0 HD23 LEU A 38 3.146 -5.575 -3.652 1.00 2.28 H new ATOM 582 N PHE A 39 -0.491 -2.638 -1.651 1.00 0.81 N ATOM 583 CA PHE A 39 -0.330 -2.512 -0.216 1.00 0.90 C ATOM 584 C PHE A 39 -1.433 -3.351 0.449 1.00 1.19 C ATOM 585 O PHE A 39 -2.449 -3.667 -0.172 1.00 2.52 O ATOM 586 CB PHE A 39 -0.483 -1.049 0.211 1.00 1.17 C ATOM 587 CG PHE A 39 0.530 -0.028 -0.272 1.00 1.13 C ATOM 588 CD1 PHE A 39 0.086 1.156 -0.895 1.00 2.03 C ATOM 589 CD2 PHE A 39 1.906 -0.205 -0.027 1.00 1.53 C ATOM 590 CE1 PHE A 39 1.008 2.150 -1.269 1.00 2.13 C ATOM 591 CE2 PHE A 39 2.825 0.776 -0.434 1.00 1.69 C ATOM 592 CZ PHE A 39 2.380 1.957 -1.047 1.00 1.49 C ATOM 0 H PHE A 39 -1.420 -2.960 -1.921 1.00 0.81 H new ATOM 0 HA PHE A 39 0.661 -2.856 0.081 1.00 0.90 H new ATOM 0 HB2 PHE A 39 -1.468 -0.713 -0.114 1.00 1.17 H new ATOM 0 HB3 PHE A 39 -0.481 -1.023 1.301 1.00 1.17 H new ATOM 0 HD1 PHE A 39 -0.967 1.300 -1.086 1.00 2.03 H new ATOM 0 HD2 PHE A 39 2.255 -1.096 0.474 1.00 1.53 H new ATOM 0 HE1 PHE A 39 0.659 3.063 -1.728 1.00 2.13 H new ATOM 0 HE2 PHE A 39 3.882 0.620 -0.274 1.00 1.69 H new ATOM 0 HZ PHE A 39 3.090 2.714 -1.346 1.00 1.49 H new ATOM 602 N HIS A 40 -1.230 -3.697 1.718 1.00 0.64 N ATOM 603 CA HIS A 40 -2.120 -4.497 2.559 1.00 0.64 C ATOM 604 C HIS A 40 -3.253 -3.614 3.096 1.00 0.65 C ATOM 605 O HIS A 40 -3.021 -2.431 3.302 1.00 1.24 O ATOM 606 CB HIS A 40 -1.218 -4.954 3.710 1.00 0.99 C ATOM 607 CG HIS A 40 -1.709 -5.899 4.746 1.00 0.78 C ATOM 608 ND1 HIS A 40 -1.124 -6.000 6.011 1.00 0.85 N ATOM 609 CD2 HIS A 40 -2.662 -6.864 4.584 1.00 0.93 C ATOM 610 CE1 HIS A 40 -1.746 -7.043 6.585 1.00 1.11 C ATOM 611 NE2 HIS A 40 -2.678 -7.571 5.765 1.00 1.12 N ATOM 0 H HIS A 40 -0.389 -3.409 2.218 1.00 0.64 H new ATOM 0 HA HIS A 40 -2.583 -5.329 2.028 1.00 0.64 H new ATOM 0 HB2 HIS A 40 -0.334 -5.406 3.261 1.00 0.99 H new ATOM 0 HB3 HIS A 40 -0.887 -4.055 4.231 1.00 0.99 H new ATOM 0 HD2 HIS A 40 -3.275 -7.036 3.712 1.00 0.93 H new ATOM 0 HE1 HIS A 40 -1.528 -7.412 7.576 1.00 1.11 H new ATOM 0 HE2 HIS A 40 -3.289 -8.358 5.983 1.00 1.12 H new ATOM 619 N GLN A 41 -4.437 -4.152 3.399 1.00 0.60 N ATOM 620 CA GLN A 41 -5.571 -3.393 3.936 1.00 0.76 C ATOM 621 C GLN A 41 -5.145 -2.499 5.105 1.00 0.82 C ATOM 622 O GLN A 41 -5.249 -1.277 5.041 1.00 1.16 O ATOM 623 CB GLN A 41 -6.671 -4.383 4.360 1.00 1.20 C ATOM 624 CG GLN A 41 -8.018 -3.755 4.752 1.00 1.79 C ATOM 625 CD GLN A 41 -8.857 -3.370 3.536 1.00 1.40 C ATOM 626 OE1 GLN A 41 -8.720 -2.276 3.002 1.00 2.41 O ATOM 627 NE2 GLN A 41 -9.739 -4.245 3.071 1.00 2.45 N ATOM 0 H GLN A 41 -4.639 -5.144 3.276 1.00 0.60 H new ATOM 0 HA GLN A 41 -5.958 -2.729 3.163 1.00 0.76 H new ATOM 0 HB2 GLN A 41 -6.841 -5.081 3.540 1.00 1.20 H new ATOM 0 HB3 GLN A 41 -6.303 -4.966 5.204 1.00 1.20 H new ATOM 0 HG2 GLN A 41 -8.578 -4.458 5.368 1.00 1.79 H new ATOM 0 HG3 GLN A 41 -7.839 -2.869 5.362 1.00 1.79 H new ATOM 0 HE21 GLN A 41 -9.844 -5.153 3.524 1.00 2.45 H new ATOM 0 HE22 GLN A 41 -10.312 -4.010 2.261 1.00 2.45 H new ATOM 636 N VAL A 42 -4.664 -3.113 6.188 1.00 0.80 N ATOM 637 CA VAL A 42 -4.334 -2.383 7.406 1.00 0.92 C ATOM 638 C VAL A 42 -3.126 -1.471 7.188 1.00 0.94 C ATOM 639 O VAL A 42 -3.072 -0.402 7.784 1.00 1.21 O ATOM 640 CB VAL A 42 -4.124 -3.360 8.576 1.00 1.02 C ATOM 641 CG1 VAL A 42 -3.821 -2.622 9.885 1.00 1.16 C ATOM 642 CG2 VAL A 42 -5.388 -4.203 8.795 1.00 1.15 C ATOM 0 H VAL A 42 -4.495 -4.117 6.243 1.00 0.80 H new ATOM 0 HA VAL A 42 -5.172 -1.737 7.667 1.00 0.92 H new ATOM 0 HB VAL A 42 -3.275 -3.991 8.313 1.00 1.02 H new ATOM 0 HG11 VAL A 42 -3.679 -3.347 10.687 1.00 1.16 H new ATOM 0 HG12 VAL A 42 -2.914 -2.029 9.767 1.00 1.16 H new ATOM 0 HG13 VAL A 42 -4.654 -1.965 10.133 1.00 1.16 H new ATOM 0 HG21 VAL A 42 -5.227 -4.891 9.625 1.00 1.15 H new ATOM 0 HG22 VAL A 42 -6.228 -3.547 9.024 1.00 1.15 H new ATOM 0 HG23 VAL A 42 -5.608 -4.771 7.891 1.00 1.15 H new ATOM 652 N CYS A 43 -2.159 -1.863 6.347 1.00 0.88 N ATOM 653 CA CYS A 43 -1.013 -1.018 6.057 1.00 1.11 C ATOM 654 C CYS A 43 -1.507 0.305 5.467 1.00 0.78 C ATOM 655 O CYS A 43 -1.120 1.394 5.894 1.00 0.79 O ATOM 656 CB CYS A 43 -0.193 -1.738 4.988 1.00 1.49 C ATOM 657 SG CYS A 43 0.966 -2.996 5.682 1.00 1.97 S ATOM 0 H CYS A 43 -2.156 -2.760 5.861 1.00 0.88 H new ATOM 0 HA CYS A 43 -0.429 -0.826 6.957 1.00 1.11 H new ATOM 0 HB2 CYS A 43 -0.871 -2.226 4.287 1.00 1.49 H new ATOM 0 HB3 CYS A 43 0.377 -1.003 4.421 1.00 1.49 H new ATOM 0 HG CYS A 43 1.435 -3.732 4.719 1.00 1.97 H new ATOM 662 N VAL A 44 -2.322 0.198 4.416 1.00 0.64 N ATOM 663 CA VAL A 44 -2.855 1.336 3.693 1.00 0.68 C ATOM 664 C VAL A 44 -3.527 2.252 4.698 1.00 0.65 C ATOM 665 O VAL A 44 -3.245 3.449 4.741 1.00 0.70 O ATOM 666 CB VAL A 44 -3.864 0.865 2.628 1.00 0.87 C ATOM 667 CG1 VAL A 44 -4.796 1.965 2.102 1.00 1.78 C ATOM 668 CG2 VAL A 44 -3.077 0.288 1.464 1.00 1.89 C ATOM 0 H VAL A 44 -2.631 -0.700 4.043 1.00 0.64 H new ATOM 0 HA VAL A 44 -2.055 1.869 3.178 1.00 0.68 H new ATOM 0 HB VAL A 44 -4.511 0.130 3.106 1.00 0.87 H new ATOM 0 HG11 VAL A 44 -5.472 1.544 1.357 1.00 1.78 H new ATOM 0 HG12 VAL A 44 -5.377 2.376 2.928 1.00 1.78 H new ATOM 0 HG13 VAL A 44 -4.202 2.758 1.646 1.00 1.78 H new ATOM 0 HG21 VAL A 44 -3.767 -0.055 0.693 1.00 1.89 H new ATOM 0 HG22 VAL A 44 -2.423 1.056 1.051 1.00 1.89 H new ATOM 0 HG23 VAL A 44 -2.476 -0.552 1.812 1.00 1.89 H new ATOM 678 N ASP A 45 -4.363 1.663 5.553 1.00 0.73 N ATOM 679 CA ASP A 45 -5.099 2.349 6.606 1.00 0.93 C ATOM 680 C ASP A 45 -4.186 2.674 7.807 1.00 0.97 C ATOM 681 O ASP A 45 -4.614 2.684 8.958 1.00 1.19 O ATOM 682 CB ASP A 45 -6.304 1.467 6.989 1.00 1.25 C ATOM 683 CG ASP A 45 -7.582 2.281 7.183 1.00 1.63 C ATOM 684 OD1 ASP A 45 -8.134 2.708 6.139 1.00 1.92 O ATOM 685 OD2 ASP A 45 -8.024 2.415 8.343 1.00 2.96 O ATOM 0 H ASP A 45 -4.550 0.661 5.528 1.00 0.73 H new ATOM 0 HA ASP A 45 -5.464 3.314 6.254 1.00 0.93 H new ATOM 0 HB2 ASP A 45 -6.466 0.720 6.212 1.00 1.25 H new ATOM 0 HB3 ASP A 45 -6.078 0.926 7.908 1.00 1.25 H new ATOM 690 N GLN A 46 -2.921 3.011 7.538 1.00 0.89 N ATOM 691 CA GLN A 46 -1.942 3.518 8.478 1.00 1.13 C ATOM 692 C GLN A 46 -1.191 4.657 7.786 1.00 1.19 C ATOM 693 O GLN A 46 -1.404 5.824 8.103 1.00 1.46 O ATOM 694 CB GLN A 46 -1.023 2.371 8.945 1.00 1.41 C ATOM 695 CG GLN A 46 -1.204 2.117 10.442 1.00 1.23 C ATOM 696 CD GLN A 46 -0.507 0.836 10.895 1.00 1.77 C ATOM 697 OE1 GLN A 46 0.420 0.345 10.260 1.00 2.70 O ATOM 698 NE2 GLN A 46 -0.935 0.273 12.018 1.00 2.23 N ATOM 0 H GLN A 46 -2.539 2.928 6.596 1.00 0.89 H new ATOM 0 HA GLN A 46 -2.407 3.913 9.381 1.00 1.13 H new ATOM 0 HB2 GLN A 46 -1.251 1.464 8.386 1.00 1.41 H new ATOM 0 HB3 GLN A 46 0.017 2.622 8.736 1.00 1.41 H new ATOM 0 HG2 GLN A 46 -0.808 2.963 11.003 1.00 1.23 H new ATOM 0 HG3 GLN A 46 -2.267 2.052 10.672 1.00 1.23 H new ATOM 0 HE21 GLN A 46 -1.707 0.692 12.536 1.00 2.23 H new ATOM 0 HE22 GLN A 46 -0.492 -0.579 12.363 1.00 2.23 H new ATOM 707 N ARG A 47 -0.348 4.366 6.791 1.00 1.14 N ATOM 708 CA ARG A 47 0.425 5.431 6.138 1.00 1.30 C ATOM 709 C ARG A 47 -0.487 6.419 5.420 1.00 1.20 C ATOM 710 O ARG A 47 -0.201 7.613 5.421 1.00 1.38 O ATOM 711 CB ARG A 47 1.448 4.827 5.180 1.00 1.52 C ATOM 712 CG ARG A 47 2.441 5.807 4.551 1.00 1.85 C ATOM 713 CD ARG A 47 3.414 5.011 3.664 1.00 1.92 C ATOM 714 NE ARG A 47 4.753 5.618 3.624 1.00 2.04 N ATOM 715 CZ ARG A 47 5.703 5.452 4.558 1.00 1.79 C ATOM 716 NH1 ARG A 47 6.887 6.048 4.418 1.00 2.18 N ATOM 717 NH2 ARG A 47 5.469 4.694 5.631 1.00 2.55 N ATOM 0 H ARG A 47 -0.184 3.428 6.426 1.00 1.14 H new ATOM 0 HA ARG A 47 0.960 5.987 6.908 1.00 1.30 H new ATOM 0 HB2 ARG A 47 2.012 4.064 5.717 1.00 1.52 H new ATOM 0 HB3 ARG A 47 0.910 4.321 4.378 1.00 1.52 H new ATOM 0 HG2 ARG A 47 1.913 6.554 3.959 1.00 1.85 H new ATOM 0 HG3 ARG A 47 2.987 6.343 5.327 1.00 1.85 H new ATOM 0 HD2 ARG A 47 3.491 3.990 4.038 1.00 1.92 H new ATOM 0 HD3 ARG A 47 3.014 4.951 2.652 1.00 1.92 H new ATOM 0 HE ARG A 47 4.977 6.211 2.825 1.00 2.04 H new ATOM 0 HH11 ARG A 47 7.071 6.630 3.601 1.00 2.18 H new ATOM 0 HH12 ARG A 47 7.609 5.922 5.128 1.00 2.18 H new ATOM 0 HH21 ARG A 47 4.564 4.237 5.745 1.00 2.55 H new ATOM 0 HH22 ARG A 47 6.195 4.572 6.337 1.00 2.55 H new ATOM 731 N LEU A 48 -1.560 5.936 4.788 1.00 1.04 N ATOM 732 CA LEU A 48 -2.468 6.801 4.053 1.00 1.17 C ATOM 733 C LEU A 48 -3.579 7.323 4.970 1.00 1.19 C ATOM 734 O LEU A 48 -4.455 8.046 4.511 1.00 1.65 O ATOM 735 CB LEU A 48 -3.048 6.092 2.815 1.00 1.22 C ATOM 736 CG LEU A 48 -2.035 5.712 1.714 1.00 1.32 C ATOM 737 CD1 LEU A 48 -0.939 6.764 1.516 1.00 1.26 C ATOM 738 CD2 LEU A 48 -1.379 4.349 1.944 1.00 1.56 C ATOM 0 H LEU A 48 -1.816 4.949 4.774 1.00 1.04 H new ATOM 0 HA LEU A 48 -1.897 7.657 3.693 1.00 1.17 H new ATOM 0 HB2 LEU A 48 -3.553 5.184 3.145 1.00 1.22 H new ATOM 0 HB3 LEU A 48 -3.808 6.737 2.374 1.00 1.22 H new ATOM 0 HG LEU A 48 -2.638 5.660 0.807 1.00 1.32 H new ATOM 0 HD11 LEU A 48 -0.259 6.438 0.729 1.00 1.26 H new ATOM 0 HD12 LEU A 48 -1.393 7.714 1.233 1.00 1.26 H new ATOM 0 HD13 LEU A 48 -0.384 6.890 2.445 1.00 1.26 H new ATOM 0 HD21 LEU A 48 -0.678 4.141 1.135 1.00 1.56 H new ATOM 0 HD22 LEU A 48 -0.845 4.358 2.894 1.00 1.56 H new ATOM 0 HD23 LEU A 48 -2.146 3.575 1.967 1.00 1.56 H new ATOM 750 N ILE A 49 -3.544 7.021 6.272 1.00 1.08 N ATOM 751 CA ILE A 49 -4.367 7.763 7.219 1.00 1.07 C ATOM 752 C ILE A 49 -3.753 9.147 7.414 1.00 1.07 C ATOM 753 O ILE A 49 -4.474 10.137 7.493 1.00 1.43 O ATOM 754 CB ILE A 49 -4.527 6.985 8.539 1.00 1.52 C ATOM 755 CG1 ILE A 49 -5.391 5.734 8.313 1.00 2.14 C ATOM 756 CG2 ILE A 49 -5.115 7.836 9.673 1.00 2.17 C ATOM 757 CD1 ILE A 49 -6.841 6.007 7.894 1.00 3.58 C ATOM 0 H ILE A 49 -2.968 6.286 6.682 1.00 1.08 H new ATOM 0 HA ILE A 49 -5.376 7.889 6.827 1.00 1.07 H new ATOM 0 HB ILE A 49 -3.525 6.693 8.855 1.00 1.52 H new ATOM 0 HG12 ILE A 49 -4.918 5.119 7.547 1.00 2.14 H new ATOM 0 HG13 ILE A 49 -5.400 5.148 9.232 1.00 2.14 H new ATOM 0 HG21 ILE A 49 -5.202 7.230 10.575 1.00 2.17 H new ATOM 0 HG22 ILE A 49 -4.460 8.685 9.868 1.00 2.17 H new ATOM 0 HG23 ILE A 49 -6.101 8.198 9.382 1.00 2.17 H new ATOM 0 HD11 ILE A 49 -7.365 5.061 7.760 1.00 3.58 H new ATOM 0 HD12 ILE A 49 -7.339 6.592 8.667 1.00 3.58 H new ATOM 0 HD13 ILE A 49 -6.850 6.563 6.956 1.00 3.58 H new ATOM 769 N THR A 50 -2.423 9.242 7.472 1.00 1.99 N ATOM 770 CA THR A 50 -1.756 10.515 7.706 1.00 2.46 C ATOM 771 C THR A 50 -1.074 11.026 6.436 1.00 2.27 C ATOM 772 O THR A 50 -0.113 11.787 6.528 1.00 3.03 O ATOM 773 CB THR A 50 -0.758 10.337 8.857 1.00 3.17 C ATOM 774 OG1 THR A 50 0.132 9.282 8.560 1.00 4.74 O ATOM 775 CG2 THR A 50 -1.478 10.003 10.165 1.00 4.10 C ATOM 0 H THR A 50 -1.790 8.450 7.360 1.00 1.99 H new ATOM 0 HA THR A 50 -2.491 11.271 7.983 1.00 2.46 H new ATOM 0 HB THR A 50 -0.216 11.275 8.974 1.00 3.17 H new ATOM 0 HG1 THR A 50 0.768 9.173 9.297 1.00 4.74 H new ATOM 0 HG21 THR A 50 -0.745 9.882 10.963 1.00 4.10 H new ATOM 0 HG22 THR A 50 -2.163 10.812 10.420 1.00 4.10 H new ATOM 0 HG23 THR A 50 -2.039 9.076 10.045 1.00 4.10 H new ATOM 783 N ASN A 51 -1.526 10.617 5.247 1.00 1.45 N ATOM 784 CA ASN A 51 -0.963 11.099 3.993 1.00 1.20 C ATOM 785 C ASN A 51 -1.939 10.806 2.857 1.00 0.95 C ATOM 786 O ASN A 51 -2.757 9.904 2.982 1.00 1.17 O ATOM 787 CB ASN A 51 0.370 10.396 3.709 1.00 1.27 C ATOM 788 CG ASN A 51 1.038 11.004 2.486 1.00 1.38 C ATOM 789 OD1 ASN A 51 0.924 12.202 2.246 1.00 1.29 O ATOM 790 ND2 ASN A 51 1.681 10.187 1.663 1.00 2.52 N ATOM 0 H ASN A 51 -2.287 9.947 5.132 1.00 1.45 H new ATOM 0 HA ASN A 51 -0.791 12.173 4.068 1.00 1.20 H new ATOM 0 HB2 ASN A 51 1.028 10.486 4.573 1.00 1.27 H new ATOM 0 HB3 ASN A 51 0.200 9.332 3.547 1.00 1.27 H new ATOM 0 HD21 ASN A 51 2.096 10.550 0.805 1.00 2.52 H new ATOM 0 HD22 ASN A 51 1.760 9.195 1.888 1.00 2.52 H new ATOM 797 N LYS A 52 -1.843 11.519 1.732 1.00 0.76 N ATOM 798 CA LYS A 52 -2.756 11.334 0.612 1.00 0.72 C ATOM 799 C LYS A 52 -2.046 11.638 -0.701 1.00 0.63 C ATOM 800 O LYS A 52 -2.614 12.290 -1.568 1.00 0.84 O ATOM 801 CB LYS A 52 -4.001 12.218 0.804 1.00 1.14 C ATOM 802 CG LYS A 52 -3.665 13.700 1.048 1.00 2.39 C ATOM 803 CD LYS A 52 -4.282 14.172 2.366 1.00 2.85 C ATOM 804 CE LYS A 52 -3.718 15.536 2.764 1.00 4.21 C ATOM 805 NZ LYS A 52 -4.521 16.143 3.847 1.00 4.79 N ATOM 0 H LYS A 52 -1.134 12.235 1.577 1.00 0.76 H new ATOM 0 HA LYS A 52 -3.083 10.295 0.576 1.00 0.72 H new ATOM 0 HB2 LYS A 52 -4.635 12.137 -0.079 1.00 1.14 H new ATOM 0 HB3 LYS A 52 -4.579 11.840 1.647 1.00 1.14 H new ATOM 0 HG2 LYS A 52 -2.584 13.836 1.075 1.00 2.39 H new ATOM 0 HG3 LYS A 52 -4.042 14.306 0.224 1.00 2.39 H new ATOM 0 HD2 LYS A 52 -5.365 14.236 2.265 1.00 2.85 H new ATOM 0 HD3 LYS A 52 -4.077 13.444 3.151 1.00 2.85 H new ATOM 0 HE2 LYS A 52 -2.684 15.425 3.091 1.00 4.21 H new ATOM 0 HE3 LYS A 52 -3.709 16.197 1.898 1.00 4.21 H new ATOM 0 HZ1 LYS A 52 -4.119 17.068 4.100 1.00 4.79 H new ATOM 0 HZ2 LYS A 52 -5.502 16.268 3.524 1.00 4.79 H new ATOM 0 HZ3 LYS A 52 -4.508 15.520 4.680 1.00 4.79 H new ATOM 819 N LYS A 53 -0.827 11.130 -0.890 1.00 0.49 N ATOM 820 CA LYS A 53 -0.084 11.318 -2.139 1.00 0.51 C ATOM 821 C LYS A 53 0.813 10.104 -2.367 1.00 0.47 C ATOM 822 O LYS A 53 1.222 9.482 -1.383 1.00 0.61 O ATOM 823 CB LYS A 53 0.746 12.614 -2.097 1.00 0.68 C ATOM 824 CG LYS A 53 1.880 12.541 -1.064 1.00 1.73 C ATOM 825 CD LYS A 53 2.704 13.828 -0.955 1.00 2.19 C ATOM 826 CE LYS A 53 2.089 14.790 0.069 1.00 3.18 C ATOM 827 NZ LYS A 53 2.942 15.981 0.285 1.00 3.89 N ATOM 0 H LYS A 53 -0.330 10.581 -0.189 1.00 0.49 H new ATOM 0 HA LYS A 53 -0.787 11.411 -2.967 1.00 0.51 H new ATOM 0 HB2 LYS A 53 1.167 12.806 -3.084 1.00 0.68 H new ATOM 0 HB3 LYS A 53 0.094 13.454 -1.860 1.00 0.68 H new ATOM 0 HG2 LYS A 53 1.454 12.310 -0.087 1.00 1.73 H new ATOM 0 HG3 LYS A 53 2.544 11.717 -1.325 1.00 1.73 H new ATOM 0 HD2 LYS A 53 3.726 13.586 -0.664 1.00 2.19 H new ATOM 0 HD3 LYS A 53 2.757 14.314 -1.929 1.00 2.19 H new ATOM 0 HE2 LYS A 53 1.104 15.106 -0.275 1.00 3.18 H new ATOM 0 HE3 LYS A 53 1.945 14.270 1.016 1.00 3.18 H new ATOM 0 HZ1 LYS A 53 2.493 16.607 0.983 1.00 3.89 H new ATOM 0 HZ2 LYS A 53 3.874 15.682 0.637 1.00 3.89 H new ATOM 0 HZ3 LYS A 53 3.059 16.492 -0.613 1.00 3.89 H new ATOM 841 N CYS A 54 1.148 9.787 -3.621 1.00 0.52 N ATOM 842 CA CYS A 54 2.165 8.777 -3.915 1.00 0.56 C ATOM 843 C CYS A 54 3.560 9.371 -3.668 1.00 0.70 C ATOM 844 O CYS A 54 3.719 10.592 -3.694 1.00 1.11 O ATOM 845 CB CYS A 54 2.074 8.346 -5.390 1.00 0.74 C ATOM 846 SG CYS A 54 1.501 6.598 -5.490 1.00 0.89 S ATOM 0 H CYS A 54 0.730 10.215 -4.447 1.00 0.52 H new ATOM 0 HA CYS A 54 1.998 7.915 -3.270 1.00 0.56 H new ATOM 0 HB2 CYS A 54 1.384 8.997 -5.927 1.00 0.74 H new ATOM 0 HB3 CYS A 54 3.047 8.448 -5.870 1.00 0.74 H new ATOM 0 HG CYS A 54 0.628 6.482 -6.446 1.00 0.89 H new ATOM 851 N PRO A 55 4.589 8.521 -3.514 1.00 1.04 N ATOM 852 CA PRO A 55 5.968 8.943 -3.304 1.00 1.38 C ATOM 853 C PRO A 55 6.650 9.404 -4.594 1.00 1.42 C ATOM 854 O PRO A 55 7.663 10.092 -4.533 1.00 2.41 O ATOM 855 CB PRO A 55 6.664 7.708 -2.726 1.00 2.06 C ATOM 856 CG PRO A 55 5.929 6.552 -3.403 1.00 2.19 C ATOM 857 CD PRO A 55 4.493 7.069 -3.496 1.00 1.65 C ATOM 0 HA PRO A 55 6.018 9.807 -2.641 1.00 1.38 H new ATOM 0 HB2 PRO A 55 7.729 7.700 -2.957 1.00 2.06 H new ATOM 0 HB3 PRO A 55 6.573 7.664 -1.641 1.00 2.06 H new ATOM 0 HG2 PRO A 55 6.343 6.330 -4.387 1.00 2.19 H new ATOM 0 HG3 PRO A 55 5.991 5.635 -2.817 1.00 2.19 H new ATOM 0 HD2 PRO A 55 4.003 6.699 -4.397 1.00 1.65 H new ATOM 0 HD3 PRO A 55 3.900 6.728 -2.648 1.00 1.65 H new ATOM 865 N ILE A 56 6.116 9.020 -5.755 1.00 1.39 N ATOM 866 CA ILE A 56 6.642 9.425 -7.055 1.00 1.72 C ATOM 867 C ILE A 56 5.481 9.797 -7.973 1.00 1.87 C ATOM 868 O ILE A 56 5.514 10.844 -8.610 1.00 3.02 O ATOM 869 CB ILE A 56 7.556 8.325 -7.644 1.00 2.17 C ATOM 870 CG1 ILE A 56 8.161 8.727 -9.007 1.00 3.49 C ATOM 871 CG2 ILE A 56 6.843 6.973 -7.799 1.00 2.75 C ATOM 872 CD1 ILE A 56 9.537 9.378 -8.852 1.00 4.12 C ATOM 0 H ILE A 56 5.298 8.413 -5.817 1.00 1.39 H new ATOM 0 HA ILE A 56 7.271 10.309 -6.946 1.00 1.72 H new ATOM 0 HB ILE A 56 8.359 8.214 -6.915 1.00 2.17 H new ATOM 0 HG12 ILE A 56 8.247 7.844 -9.641 1.00 3.49 H new ATOM 0 HG13 ILE A 56 7.487 9.418 -9.513 1.00 3.49 H new ATOM 0 HG21 ILE A 56 7.536 6.242 -8.217 1.00 2.75 H new ATOM 0 HG22 ILE A 56 6.498 6.630 -6.824 1.00 2.75 H new ATOM 0 HG23 ILE A 56 5.989 7.086 -8.467 1.00 2.75 H new ATOM 0 HD11 ILE A 56 9.926 9.645 -9.835 1.00 4.12 H new ATOM 0 HD12 ILE A 56 9.448 10.276 -8.241 1.00 4.12 H new ATOM 0 HD13 ILE A 56 10.219 8.677 -8.370 1.00 4.12 H new ATOM 884 N CYS A 57 4.447 8.949 -8.011 1.00 1.21 N ATOM 885 CA CYS A 57 3.291 9.075 -8.892 1.00 1.24 C ATOM 886 C CYS A 57 2.658 10.465 -8.705 1.00 1.34 C ATOM 887 O CYS A 57 2.136 11.047 -9.649 1.00 2.23 O ATOM 888 CB CYS A 57 2.272 7.937 -8.614 1.00 1.14 C ATOM 889 SG CYS A 57 2.994 6.453 -7.808 1.00 0.90 S ATOM 0 H CYS A 57 4.395 8.129 -7.406 1.00 1.21 H new ATOM 0 HA CYS A 57 3.607 8.979 -9.931 1.00 1.24 H new ATOM 0 HB2 CYS A 57 1.474 8.327 -7.982 1.00 1.14 H new ATOM 0 HB3 CYS A 57 1.814 7.637 -9.557 1.00 1.14 H new ATOM 0 HG CYS A 57 2.336 6.188 -6.718 1.00 0.90 H new ATOM 894 N ARG A 58 2.689 10.991 -7.471 1.00 1.11 N ATOM 895 CA ARG A 58 2.309 12.357 -7.102 1.00 1.22 C ATOM 896 C ARG A 58 0.809 12.618 -7.239 1.00 1.35 C ATOM 897 O ARG A 58 0.357 13.730 -6.987 1.00 2.33 O ATOM 898 CB ARG A 58 3.145 13.384 -7.891 1.00 1.41 C ATOM 899 CG ARG A 58 3.626 14.525 -6.988 1.00 1.91 C ATOM 900 CD ARG A 58 4.479 15.511 -7.794 1.00 2.25 C ATOM 901 NE ARG A 58 5.157 16.482 -6.920 1.00 2.90 N ATOM 902 CZ ARG A 58 6.033 17.408 -7.333 1.00 3.60 C ATOM 903 NH1 ARG A 58 6.639 18.202 -6.448 1.00 4.29 N ATOM 904 NH2 ARG A 58 6.304 17.538 -8.633 1.00 3.89 N ATOM 0 H ARG A 58 2.996 10.445 -6.666 1.00 1.11 H new ATOM 0 HA ARG A 58 2.532 12.476 -6.042 1.00 1.22 H new ATOM 0 HB2 ARG A 58 4.004 12.887 -8.341 1.00 1.41 H new ATOM 0 HB3 ARG A 58 2.548 13.791 -8.707 1.00 1.41 H new ATOM 0 HG2 ARG A 58 2.770 15.042 -6.555 1.00 1.91 H new ATOM 0 HG3 ARG A 58 4.208 14.122 -6.159 1.00 1.91 H new ATOM 0 HD2 ARG A 58 5.221 14.962 -8.373 1.00 2.25 H new ATOM 0 HD3 ARG A 58 3.847 16.041 -8.507 1.00 2.25 H new ATOM 0 HE ARG A 58 4.944 16.447 -5.923 1.00 2.90 H new ATOM 0 HH11 ARG A 58 6.436 18.105 -5.453 1.00 4.29 H new ATOM 0 HH12 ARG A 58 7.305 18.906 -6.766 1.00 4.29 H new ATOM 0 HH21 ARG A 58 5.844 16.932 -9.313 1.00 3.89 H new ATOM 0 HH22 ARG A 58 6.971 18.243 -8.947 1.00 3.89 H new ATOM 918 N VAL A 59 0.043 11.593 -7.600 1.00 0.81 N ATOM 919 CA VAL A 59 -1.401 11.604 -7.626 1.00 0.83 C ATOM 920 C VAL A 59 -1.882 11.689 -6.182 1.00 0.75 C ATOM 921 O VAL A 59 -1.281 11.085 -5.288 1.00 0.69 O ATOM 922 CB VAL A 59 -1.863 10.310 -8.320 1.00 0.89 C ATOM 923 CG1 VAL A 59 -3.388 10.182 -8.363 1.00 1.31 C ATOM 924 CG2 VAL A 59 -1.352 10.285 -9.766 1.00 1.12 C ATOM 0 H VAL A 59 0.436 10.699 -7.893 1.00 0.81 H new ATOM 0 HA VAL A 59 -1.812 12.451 -8.176 1.00 0.83 H new ATOM 0 HB VAL A 59 -1.457 9.482 -7.739 1.00 0.89 H new ATOM 0 HG11 VAL A 59 -3.661 9.253 -8.863 1.00 1.31 H new ATOM 0 HG12 VAL A 59 -3.781 10.177 -7.347 1.00 1.31 H new ATOM 0 HG13 VAL A 59 -3.809 11.025 -8.911 1.00 1.31 H new ATOM 0 HG21 VAL A 59 -1.682 9.367 -10.253 1.00 1.12 H new ATOM 0 HG22 VAL A 59 -1.748 11.145 -10.307 1.00 1.12 H new ATOM 0 HG23 VAL A 59 -0.263 10.325 -9.768 1.00 1.12 H new ATOM 934 N ASP A 60 -2.963 12.435 -5.958 1.00 0.82 N ATOM 935 CA ASP A 60 -3.639 12.459 -4.673 1.00 0.81 C ATOM 936 C ASP A 60 -4.360 11.126 -4.502 1.00 0.84 C ATOM 937 O ASP A 60 -5.165 10.736 -5.345 1.00 1.00 O ATOM 938 CB ASP A 60 -4.664 13.595 -4.598 1.00 0.91 C ATOM 939 CG ASP A 60 -4.015 14.976 -4.629 1.00 1.48 C ATOM 940 OD1 ASP A 60 -4.211 15.671 -5.651 1.00 2.25 O ATOM 941 OD2 ASP A 60 -3.338 15.321 -3.637 1.00 2.49 O ATOM 0 H ASP A 60 -3.389 13.036 -6.663 1.00 0.82 H new ATOM 0 HA ASP A 60 -2.903 12.621 -3.885 1.00 0.81 H new ATOM 0 HB2 ASP A 60 -5.360 13.506 -5.432 1.00 0.91 H new ATOM 0 HB3 ASP A 60 -5.248 13.493 -3.683 1.00 0.91 H new ATOM 946 N ILE A 61 -4.068 10.406 -3.424 1.00 0.74 N ATOM 947 CA ILE A 61 -4.628 9.092 -3.169 1.00 0.79 C ATOM 948 C ILE A 61 -6.090 9.221 -2.746 1.00 0.94 C ATOM 949 O ILE A 61 -6.905 8.354 -3.050 1.00 1.09 O ATOM 950 CB ILE A 61 -3.793 8.425 -2.067 1.00 0.69 C ATOM 951 CG1 ILE A 61 -2.289 8.439 -2.365 1.00 0.63 C ATOM 952 CG2 ILE A 61 -4.206 6.980 -1.840 1.00 0.74 C ATOM 953 CD1 ILE A 61 -1.960 8.000 -3.780 1.00 0.67 C ATOM 0 H ILE A 61 -3.428 10.726 -2.697 1.00 0.74 H new ATOM 0 HA ILE A 61 -4.598 8.480 -4.071 1.00 0.79 H new ATOM 0 HB ILE A 61 -3.986 9.019 -1.174 1.00 0.69 H new ATOM 0 HG12 ILE A 61 -1.902 9.445 -2.203 1.00 0.63 H new ATOM 0 HG13 ILE A 61 -1.778 7.784 -1.659 1.00 0.63 H new ATOM 0 HG21 ILE A 61 -3.591 6.545 -1.052 1.00 0.74 H new ATOM 0 HG22 ILE A 61 -5.254 6.943 -1.543 1.00 0.74 H new ATOM 0 HG23 ILE A 61 -4.070 6.414 -2.761 1.00 0.74 H new ATOM 0 HD11 ILE A 61 -0.881 8.031 -3.929 1.00 0.67 H new ATOM 0 HD12 ILE A 61 -2.319 6.983 -3.938 1.00 0.67 H new ATOM 0 HD13 ILE A 61 -2.444 8.670 -4.491 1.00 0.67 H new ATOM 965 N GLU A 62 -6.385 10.272 -1.982 1.00 0.99 N ATOM 966 CA GLU A 62 -7.687 10.516 -1.386 1.00 1.19 C ATOM 967 C GLU A 62 -8.574 11.232 -2.407 1.00 1.77 C ATOM 968 O GLU A 62 -9.448 10.619 -3.015 1.00 2.53 O ATOM 969 CB GLU A 62 -7.464 11.321 -0.097 1.00 2.07 C ATOM 970 CG GLU A 62 -8.748 11.563 0.706 1.00 2.42 C ATOM 971 CD GLU A 62 -8.504 12.477 1.914 1.00 3.83 C ATOM 972 OE1 GLU A 62 -9.513 12.869 2.540 1.00 4.52 O ATOM 973 OE2 GLU A 62 -7.323 12.786 2.196 1.00 4.92 O ATOM 0 H GLU A 62 -5.701 10.995 -1.757 1.00 0.99 H new ATOM 0 HA GLU A 62 -8.204 9.594 -1.119 1.00 1.19 H new ATOM 0 HB2 GLU A 62 -6.747 10.793 0.531 1.00 2.07 H new ATOM 0 HB3 GLU A 62 -7.018 12.282 -0.352 1.00 2.07 H new ATOM 0 HG2 GLU A 62 -9.502 12.011 0.059 1.00 2.42 H new ATOM 0 HG3 GLU A 62 -9.148 10.608 1.048 1.00 2.42 H new