USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 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 9 CYS SG : rot 90:sc= -0.411 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 157:sc= 0.342 USER MOD Set 1.4: A 24 CYS SG : rot -50:sc= 0.296 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 154:sc= -0.655 (180deg=-2.22!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.114 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -140:sc= -2.67 USER MOD Single : A 44 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0116) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl -138:sc= -0.177 (180deg=-0.925) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.609 2.109 1.267 1.00 23.12 N ATOM 143 CA LYS A 7 5.025 2.512 -0.008 1.00 34.40 C ATOM 144 C LYS A 7 5.764 3.713 -0.588 1.00 42.42 C ATOM 145 O LYS A 7 6.522 4.387 0.109 1.00 31.54 O ATOM 146 CB LYS A 7 3.543 2.846 0.170 1.00 41.14 C ATOM 147 CG LYS A 7 3.223 3.499 1.504 1.00 11.50 C ATOM 148 CD LYS A 7 2.711 2.484 2.512 1.00 70.11 C ATOM 149 CE LYS A 7 1.362 1.917 2.097 1.00 53.00 C ATOM 150 NZ LYS A 7 0.652 1.280 3.241 1.00 71.31 N ATOM 0 HA LYS A 7 5.121 1.679 -0.704 1.00 34.40 H new ATOM 0 HB2 LYS A 7 3.230 3.511 -0.635 1.00 41.14 H new ATOM 0 HB3 LYS A 7 2.959 1.931 0.073 1.00 41.14 H new ATOM 0 HG2 LYS A 7 4.117 3.984 1.896 1.00 11.50 H new ATOM 0 HG3 LYS A 7 2.475 4.278 1.359 1.00 11.50 H new ATOM 0 HD2 LYS A 7 3.432 1.673 2.612 1.00 70.11 H new ATOM 0 HD3 LYS A 7 2.623 2.955 3.491 1.00 70.11 H new ATOM 0 HE2 LYS A 7 0.744 2.715 1.685 1.00 53.00 H new ATOM 0 HE3 LYS A 7 1.505 1.183 1.304 1.00 53.00 H new ATOM 0 HZ1 LYS A 7 -0.374 1.305 3.070 1.00 71.31 H new ATOM 0 HZ2 LYS A 7 0.964 0.292 3.336 1.00 71.31 H new ATOM 0 HZ3 LYS A 7 0.870 1.798 4.116 1.00 71.31 H new ATOM 164 N LYS A 8 5.535 3.979 -1.870 1.00 74.42 N ATOM 165 CA LYS A 8 6.175 5.101 -2.546 1.00 23.11 C ATOM 166 C LYS A 8 5.165 5.882 -3.380 1.00 64.45 C ATOM 167 O LYS A 8 4.207 5.313 -3.903 1.00 10.42 O ATOM 168 CB LYS A 8 7.315 4.604 -3.437 1.00 43.25 C ATOM 169 CG LYS A 8 8.000 5.709 -4.223 1.00 40.31 C ATOM 170 CD LYS A 8 9.064 5.155 -5.154 1.00 54.25 C ATOM 171 CE LYS A 8 8.508 4.904 -6.548 1.00 63.25 C ATOM 172 NZ LYS A 8 9.318 3.903 -7.296 1.00 30.21 N ATOM 0 H LYS A 8 4.910 3.432 -2.462 1.00 74.42 H new ATOM 0 HA LYS A 8 6.582 5.767 -1.785 1.00 23.11 H new ATOM 0 HB2 LYS A 8 8.055 4.098 -2.817 1.00 43.25 H new ATOM 0 HB3 LYS A 8 6.923 3.863 -4.134 1.00 43.25 H new ATOM 0 HG2 LYS A 8 7.258 6.258 -4.803 1.00 40.31 H new ATOM 0 HG3 LYS A 8 8.454 6.420 -3.533 1.00 40.31 H new ATOM 0 HD2 LYS A 8 9.897 5.855 -5.214 1.00 54.25 H new ATOM 0 HD3 LYS A 8 9.458 4.225 -4.745 1.00 54.25 H new ATOM 0 HE2 LYS A 8 7.479 4.554 -6.471 1.00 63.25 H new ATOM 0 HE3 LYS A 8 8.485 5.841 -7.104 1.00 63.25 H new ATOM 0 HZ1 LYS A 8 8.907 3.760 -8.241 1.00 30.21 H new ATOM 0 HZ2 LYS A 8 10.294 4.248 -7.392 1.00 30.21 H new ATOM 0 HZ3 LYS A 8 9.319 3.001 -6.779 1.00 30.21 H new ATOM 186 N CYS A 9 5.388 7.186 -3.503 1.00 74.01 N ATOM 187 CA CYS A 9 4.497 8.044 -4.275 1.00 63.25 C ATOM 188 C CYS A 9 4.658 7.789 -5.770 1.00 41.31 C ATOM 189 O CYS A 9 5.721 8.005 -6.352 1.00 2.35 O ATOM 190 CB CYS A 9 4.777 9.516 -3.964 1.00 14.43 C ATOM 191 SG CYS A 9 3.615 10.667 -4.738 1.00 22.52 S ATOM 0 H CYS A 9 6.178 7.672 -3.078 1.00 74.01 H new ATOM 0 HA CYS A 9 3.471 7.809 -3.993 1.00 63.25 H new ATOM 0 HB2 CYS A 9 4.750 9.660 -2.884 1.00 14.43 H new ATOM 0 HB3 CYS A 9 5.787 9.760 -4.293 1.00 14.43 H new ATOM 0 HG CYS A 9 2.610 10.871 -3.940 1.00 22.52 H new ATOM 196 N PRO A 10 3.577 7.316 -6.410 1.00 21.33 N ATOM 197 CA PRO A 10 3.573 7.018 -7.845 1.00 5.10 C ATOM 198 C PRO A 10 3.646 8.281 -8.698 1.00 21.14 C ATOM 199 O PRO A 10 3.756 8.210 -9.922 1.00 64.31 O ATOM 200 CB PRO A 10 2.234 6.307 -8.056 1.00 21.12 C ATOM 201 CG PRO A 10 1.365 6.800 -6.952 1.00 13.54 C ATOM 202 CD PRO A 10 2.276 7.034 -5.779 1.00 2.21 C ATOM 0 HA PRO A 10 4.437 6.424 -8.141 1.00 5.10 H new ATOM 0 HB2 PRO A 10 1.809 6.545 -9.031 1.00 21.12 H new ATOM 0 HB3 PRO A 10 2.350 5.224 -8.015 1.00 21.12 H new ATOM 0 HG2 PRO A 10 0.854 7.719 -7.239 1.00 13.54 H new ATOM 0 HG3 PRO A 10 0.594 6.070 -6.707 1.00 13.54 H new ATOM 0 HD2 PRO A 10 1.937 7.869 -5.167 1.00 2.21 H new ATOM 0 HD3 PRO A 10 2.326 6.161 -5.128 1.00 2.21 H new ATOM 210 N LYS A 11 3.582 9.436 -8.044 1.00 63.44 N ATOM 211 CA LYS A 11 3.644 10.714 -8.741 1.00 41.52 C ATOM 212 C LYS A 11 5.062 11.277 -8.726 1.00 15.42 C ATOM 213 O LYS A 11 5.550 11.780 -9.737 1.00 62.22 O ATOM 214 CB LYS A 11 2.679 11.715 -8.099 1.00 61.55 C ATOM 215 CG LYS A 11 1.425 11.964 -8.919 1.00 34.31 C ATOM 216 CD LYS A 11 0.580 10.706 -9.039 1.00 40.33 C ATOM 217 CE LYS A 11 -0.751 10.992 -9.718 1.00 61.43 C ATOM 218 NZ LYS A 11 -0.596 11.169 -11.189 1.00 23.15 N ATOM 0 H LYS A 11 3.487 9.513 -7.031 1.00 63.44 H new ATOM 0 HA LYS A 11 3.351 10.548 -9.778 1.00 41.52 H new ATOM 0 HB2 LYS A 11 2.392 11.349 -7.114 1.00 61.55 H new ATOM 0 HB3 LYS A 11 3.198 12.662 -7.948 1.00 61.55 H new ATOM 0 HG2 LYS A 11 0.837 12.756 -8.455 1.00 34.31 H new ATOM 0 HG3 LYS A 11 1.702 12.314 -9.913 1.00 34.31 H new ATOM 0 HD2 LYS A 11 1.125 9.953 -9.608 1.00 40.33 H new ATOM 0 HD3 LYS A 11 0.402 10.290 -8.047 1.00 40.33 H new ATOM 0 HE2 LYS A 11 -1.442 10.173 -9.522 1.00 61.43 H new ATOM 0 HE3 LYS A 11 -1.192 11.891 -9.288 1.00 61.43 H new ATOM 0 HZ1 LYS A 11 -1.525 11.362 -11.615 1.00 23.15 H new ATOM 0 HZ2 LYS A 11 0.044 11.967 -11.377 1.00 23.15 H new ATOM 0 HZ3 LYS A 11 -0.199 10.302 -11.603 1.00 23.15 H new ATOM 232 N CYS A 12 5.716 11.185 -7.573 1.00 51.55 N ATOM 233 CA CYS A 12 7.079 11.685 -7.427 1.00 13.35 C ATOM 234 C CYS A 12 8.071 10.531 -7.318 1.00 25.41 C ATOM 235 O CYS A 12 9.008 10.428 -8.109 1.00 1.55 O ATOM 236 CB CYS A 12 7.185 12.583 -6.194 1.00 64.15 C ATOM 237 SG CYS A 12 5.831 13.769 -6.026 1.00 51.44 S ATOM 0 H CYS A 12 5.326 10.770 -6.727 1.00 51.55 H new ATOM 0 HA CYS A 12 7.324 12.269 -8.314 1.00 13.35 H new ATOM 0 HB2 CYS A 12 7.217 11.956 -5.303 1.00 64.15 H new ATOM 0 HB3 CYS A 12 8.128 13.128 -6.235 1.00 64.15 H new ATOM 0 HG CYS A 12 6.008 14.481 -4.953 1.00 51.44 H new ATOM 242 N GLY A 13 7.859 9.667 -6.330 1.00 1.13 N ATOM 243 CA GLY A 13 8.744 8.533 -6.134 1.00 4.14 C ATOM 244 C GLY A 13 9.401 8.540 -4.767 1.00 43.24 C ATOM 245 O GLY A 13 10.487 7.987 -4.589 1.00 40.15 O ATOM 0 H GLY A 13 7.091 9.732 -5.662 1.00 1.13 H new ATOM 0 HA2 GLY A 13 8.179 7.609 -6.257 1.00 4.14 H new ATOM 0 HA3 GLY A 13 9.515 8.540 -6.904 1.00 4.14 H new ATOM 249 N LEU A 14 8.742 9.168 -3.800 1.00 1.25 N ATOM 250 CA LEU A 14 9.268 9.246 -2.442 1.00 24.25 C ATOM 251 C LEU A 14 8.737 8.102 -1.584 1.00 74.21 C ATOM 252 O LEU A 14 7.537 7.824 -1.576 1.00 74.13 O ATOM 253 CB LEU A 14 8.899 10.587 -1.807 1.00 4.33 C ATOM 254 CG LEU A 14 8.852 10.616 -0.278 1.00 44.43 C ATOM 255 CD1 LEU A 14 10.220 10.301 0.305 1.00 75.41 C ATOM 256 CD2 LEU A 14 8.360 11.969 0.215 1.00 41.32 C ATOM 0 H LEU A 14 7.842 9.631 -3.931 1.00 1.25 H new ATOM 0 HA LEU A 14 10.353 9.162 -2.495 1.00 24.25 H new ATOM 0 HB2 LEU A 14 9.617 11.335 -2.143 1.00 4.33 H new ATOM 0 HB3 LEU A 14 7.923 10.890 -2.186 1.00 4.33 H new ATOM 0 HG LEU A 14 8.152 9.852 0.059 1.00 44.43 H new ATOM 0 HD11 LEU A 14 10.166 10.326 1.393 1.00 75.41 H new ATOM 0 HD12 LEU A 14 10.534 9.309 -0.020 1.00 75.41 H new ATOM 0 HD13 LEU A 14 10.942 11.041 -0.040 1.00 75.41 H new ATOM 0 HD21 LEU A 14 8.333 11.971 1.305 1.00 41.32 H new ATOM 0 HD22 LEU A 14 9.035 12.751 -0.133 1.00 41.32 H new ATOM 0 HD23 LEU A 14 7.359 12.156 -0.173 1.00 41.32 H new ATOM 268 N TYR A 15 9.636 7.442 -0.863 1.00 53.05 N ATOM 269 CA TYR A 15 9.258 6.327 -0.002 1.00 51.25 C ATOM 270 C TYR A 15 8.792 6.826 1.362 1.00 63.54 C ATOM 271 O TYR A 15 9.275 7.843 1.862 1.00 32.01 O ATOM 272 CB TYR A 15 10.434 5.365 0.167 1.00 73.31 C ATOM 273 CG TYR A 15 10.687 4.497 -1.045 1.00 41.33 C ATOM 274 CD1 TYR A 15 11.375 4.992 -2.146 1.00 55.02 C ATOM 275 CD2 TYR A 15 10.238 3.183 -1.090 1.00 71.10 C ATOM 276 CE1 TYR A 15 11.608 4.203 -3.256 1.00 51.24 C ATOM 277 CE2 TYR A 15 10.467 2.387 -2.195 1.00 50.33 C ATOM 278 CZ TYR A 15 11.152 2.901 -3.276 1.00 45.40 C ATOM 279 OH TYR A 15 11.382 2.112 -4.379 1.00 15.21 O ATOM 0 H TYR A 15 10.632 7.660 -0.857 1.00 53.05 H new ATOM 0 HA TYR A 15 8.431 5.798 -0.476 1.00 51.25 H new ATOM 0 HB2 TYR A 15 11.334 5.940 0.386 1.00 73.31 H new ATOM 0 HB3 TYR A 15 10.247 4.725 1.029 1.00 73.31 H new ATOM 0 HD1 TYR A 15 11.734 6.011 -2.134 1.00 55.02 H new ATOM 0 HD2 TYR A 15 9.700 2.777 -0.246 1.00 71.10 H new ATOM 0 HE1 TYR A 15 12.144 4.603 -4.104 1.00 51.24 H new ATOM 0 HE2 TYR A 15 10.112 1.367 -2.213 1.00 50.33 H new ATOM 0 HH TYR A 15 10.997 1.223 -4.231 1.00 15.21 H new ATOM 289 N THR A 16 7.852 6.102 1.961 1.00 65.54 N ATOM 290 CA THR A 16 7.321 6.469 3.267 1.00 72.24 C ATOM 291 C THR A 16 6.346 5.415 3.780 1.00 41.41 C ATOM 292 O THR A 16 6.018 4.461 3.072 1.00 3.24 O ATOM 293 CB THR A 16 6.607 7.833 3.220 1.00 74.12 C ATOM 294 OG1 THR A 16 6.238 8.239 4.542 1.00 21.31 O ATOM 295 CG2 THR A 16 5.367 7.764 2.341 1.00 44.54 C ATOM 0 H THR A 16 7.443 5.257 1.562 1.00 65.54 H new ATOM 0 HA THR A 16 8.171 6.535 3.946 1.00 72.24 H new ATOM 0 HB THR A 16 7.295 8.564 2.795 1.00 74.12 H new ATOM 0 HG1 THR A 16 5.786 9.108 4.503 1.00 21.31 H new ATOM 0 HG21 THR A 16 4.879 8.739 2.323 1.00 44.54 H new ATOM 0 HG22 THR A 16 5.654 7.483 1.328 1.00 44.54 H new ATOM 0 HG23 THR A 16 4.678 7.021 2.742 1.00 44.54 H new ATOM 303 N LEU A 17 5.885 5.593 5.012 1.00 1.34 N ATOM 304 CA LEU A 17 4.945 4.657 5.620 1.00 31.32 C ATOM 305 C LEU A 17 3.657 5.365 6.027 1.00 43.01 C ATOM 306 O LEU A 17 2.743 4.749 6.576 1.00 20.05 O ATOM 307 CB LEU A 17 5.579 3.987 6.841 1.00 65.24 C ATOM 308 CG LEU A 17 6.754 3.049 6.557 1.00 3.43 C ATOM 309 CD1 LEU A 17 7.828 3.202 7.622 1.00 53.20 C ATOM 310 CD2 LEU A 17 6.277 1.606 6.480 1.00 2.55 C ATOM 0 H LEU A 17 6.146 6.377 5.610 1.00 1.34 H new ATOM 0 HA LEU A 17 4.701 3.895 4.880 1.00 31.32 H new ATOM 0 HB2 LEU A 17 5.919 4.767 7.523 1.00 65.24 H new ATOM 0 HB3 LEU A 17 4.807 3.422 7.363 1.00 65.24 H new ATOM 0 HG LEU A 17 7.186 3.319 5.594 1.00 3.43 H new ATOM 0 HD11 LEU A 17 8.656 2.527 7.404 1.00 53.20 H new ATOM 0 HD12 LEU A 17 8.190 4.230 7.629 1.00 53.20 H new ATOM 0 HD13 LEU A 17 7.409 2.959 8.599 1.00 53.20 H new ATOM 0 HD21 LEU A 17 7.126 0.953 6.277 1.00 2.55 H new ATOM 0 HD22 LEU A 17 5.819 1.323 7.428 1.00 2.55 H new ATOM 0 HD23 LEU A 17 5.544 1.507 5.679 1.00 2.55 H new ATOM 322 N LYS A 18 3.590 6.663 5.753 1.00 61.02 N ATOM 323 CA LYS A 18 2.413 7.457 6.086 1.00 14.00 C ATOM 324 C LYS A 18 1.310 7.255 5.051 1.00 33.04 C ATOM 325 O LYS A 18 0.221 7.814 5.176 1.00 50.24 O ATOM 326 CB LYS A 18 2.780 8.940 6.173 1.00 14.45 C ATOM 327 CG LYS A 18 3.549 9.303 7.431 1.00 22.40 C ATOM 328 CD LYS A 18 2.619 9.757 8.543 1.00 54.22 C ATOM 329 CE LYS A 18 3.232 9.523 9.915 1.00 63.23 C ATOM 330 NZ LYS A 18 2.545 10.313 10.973 1.00 43.34 N ATOM 0 H LYS A 18 4.338 7.188 5.300 1.00 61.02 H new ATOM 0 HA LYS A 18 2.043 7.123 7.056 1.00 14.00 H new ATOM 0 HB2 LYS A 18 3.377 9.210 5.302 1.00 14.45 H new ATOM 0 HB3 LYS A 18 1.867 9.535 6.131 1.00 14.45 H new ATOM 0 HG2 LYS A 18 4.126 8.441 7.767 1.00 22.40 H new ATOM 0 HG3 LYS A 18 4.262 10.096 7.206 1.00 22.40 H new ATOM 0 HD2 LYS A 18 2.394 10.816 8.420 1.00 54.22 H new ATOM 0 HD3 LYS A 18 1.674 9.220 8.470 1.00 54.22 H new ATOM 0 HE2 LYS A 18 3.177 8.462 10.161 1.00 63.23 H new ATOM 0 HE3 LYS A 18 4.288 9.790 9.891 1.00 63.23 H new ATOM 0 HZ1 LYS A 18 2.993 10.125 11.893 1.00 43.34 H new ATOM 0 HZ2 LYS A 18 2.619 11.327 10.753 1.00 43.34 H new ATOM 0 HZ3 LYS A 18 1.542 10.040 11.014 1.00 43.34 H new ATOM 344 N GLU A 19 1.600 6.451 4.032 1.00 4.11 N ATOM 345 CA GLU A 19 0.631 6.176 2.978 1.00 62.32 C ATOM 346 C GLU A 19 0.286 7.449 2.210 1.00 44.14 C ATOM 347 O GLU A 19 -0.644 7.468 1.404 1.00 34.54 O ATOM 348 CB GLU A 19 -0.641 5.565 3.570 1.00 72.23 C ATOM 349 CG GLU A 19 -0.383 4.335 4.423 1.00 15.25 C ATOM 350 CD GLU A 19 -1.402 3.236 4.187 1.00 72.15 C ATOM 351 OE1 GLU A 19 -1.682 2.933 3.008 1.00 54.02 O ATOM 352 OE2 GLU A 19 -1.919 2.680 5.177 1.00 22.32 O ATOM 0 H GLU A 19 2.497 5.980 3.915 1.00 4.11 H new ATOM 0 HA GLU A 19 1.079 5.464 2.285 1.00 62.32 H new ATOM 0 HB2 GLU A 19 -1.148 6.317 4.175 1.00 72.23 H new ATOM 0 HB3 GLU A 19 -1.318 5.299 2.758 1.00 72.23 H new ATOM 0 HG2 GLU A 19 0.615 3.952 4.209 1.00 15.25 H new ATOM 0 HG3 GLU A 19 -0.397 4.618 5.476 1.00 15.25 H new ATOM 359 N ILE A 20 1.043 8.511 2.467 1.00 61.21 N ATOM 360 CA ILE A 20 0.819 9.787 1.801 1.00 2.42 C ATOM 361 C ILE A 20 2.136 10.503 1.524 1.00 62.42 C ATOM 362 O ILE A 20 3.069 10.440 2.327 1.00 42.33 O ATOM 363 CB ILE A 20 -0.086 10.710 2.640 1.00 13.00 C ATOM 364 CG1 ILE A 20 -1.446 10.049 2.875 1.00 14.24 C ATOM 365 CG2 ILE A 20 -0.257 12.055 1.950 1.00 12.30 C ATOM 366 CD1 ILE A 20 -2.295 9.952 1.627 1.00 34.23 C ATOM 0 H ILE A 20 1.817 8.512 3.132 1.00 61.21 H new ATOM 0 HA ILE A 20 0.323 9.565 0.856 1.00 2.42 H new ATOM 0 HB ILE A 20 0.388 10.878 3.607 1.00 13.00 H new ATOM 0 HG12 ILE A 20 -1.290 9.048 3.277 1.00 14.24 H new ATOM 0 HG13 ILE A 20 -1.990 10.615 3.631 1.00 14.24 H new ATOM 0 HG21 ILE A 20 -0.899 12.695 2.555 1.00 12.30 H new ATOM 0 HG22 ILE A 20 0.717 12.528 1.829 1.00 12.30 H new ATOM 0 HG23 ILE A 20 -0.712 11.906 0.971 1.00 12.30 H new ATOM 0 HD11 ILE A 20 -3.244 9.473 1.869 1.00 34.23 H new ATOM 0 HD12 ILE A 20 -2.482 10.952 1.236 1.00 34.23 H new ATOM 0 HD13 ILE A 20 -1.771 9.361 0.876 1.00 34.23 H new ATOM 378 N CYS A 21 2.206 11.183 0.386 1.00 72.04 N ATOM 379 CA CYS A 21 3.410 11.912 0.003 1.00 34.30 C ATOM 380 C CYS A 21 3.434 13.297 0.643 1.00 73.33 C ATOM 381 O CYS A 21 2.629 14.170 0.320 1.00 72.11 O ATOM 382 CB CYS A 21 3.493 12.038 -1.519 1.00 72.05 C ATOM 383 SG CYS A 21 4.946 12.939 -2.107 1.00 60.20 S ATOM 0 H CYS A 21 1.443 11.245 -0.288 1.00 72.04 H new ATOM 0 HA CYS A 21 4.274 11.352 0.361 1.00 34.30 H new ATOM 0 HB2 CYS A 21 3.497 11.039 -1.956 1.00 72.05 H new ATOM 0 HB3 CYS A 21 2.596 12.541 -1.881 1.00 72.05 H new ATOM 0 HG CYS A 21 5.208 12.589 -3.331 1.00 60.20 H new ATOM 388 N PRO A 22 4.379 13.503 1.572 1.00 50.44 N ATOM 389 CA PRO A 22 4.529 14.779 2.277 1.00 32.41 C ATOM 390 C PRO A 22 5.046 15.887 1.366 1.00 1.44 C ATOM 391 O PRO A 22 5.116 17.051 1.764 1.00 55.20 O ATOM 392 CB PRO A 22 5.555 14.462 3.368 1.00 24.51 C ATOM 393 CG PRO A 22 6.336 13.313 2.831 1.00 35.32 C ATOM 394 CD PRO A 22 5.372 12.506 2.006 1.00 42.42 C ATOM 0 HA PRO A 22 3.578 15.147 2.661 1.00 32.41 H new ATOM 0 HB2 PRO A 22 6.198 15.319 3.568 1.00 24.51 H new ATOM 0 HB3 PRO A 22 5.067 14.204 4.308 1.00 24.51 H new ATOM 0 HG2 PRO A 22 7.173 13.659 2.225 1.00 35.32 H new ATOM 0 HG3 PRO A 22 6.754 12.714 3.640 1.00 35.32 H new ATOM 0 HD2 PRO A 22 5.866 12.035 1.157 1.00 42.42 H new ATOM 0 HD3 PRO A 22 4.912 11.709 2.590 1.00 42.42 H new ATOM 402 N LYS A 23 5.406 15.520 0.141 1.00 44.31 N ATOM 403 CA LYS A 23 5.915 16.483 -0.828 1.00 40.10 C ATOM 404 C LYS A 23 4.769 17.195 -1.540 1.00 61.11 C ATOM 405 O LYS A 23 4.644 18.418 -1.467 1.00 20.22 O ATOM 406 CB LYS A 23 6.809 15.782 -1.853 1.00 44.02 C ATOM 407 CG LYS A 23 8.163 16.447 -2.034 1.00 44.14 C ATOM 408 CD LYS A 23 9.104 16.118 -0.888 1.00 3.14 C ATOM 409 CE LYS A 23 9.178 17.257 0.118 1.00 12.02 C ATOM 410 NZ LYS A 23 10.454 18.016 0.004 1.00 60.21 N ATOM 0 H LYS A 23 5.355 14.562 -0.205 1.00 44.31 H new ATOM 0 HA LYS A 23 6.503 17.226 -0.290 1.00 40.10 H new ATOM 0 HB2 LYS A 23 6.960 14.748 -1.544 1.00 44.02 H new ATOM 0 HB3 LYS A 23 6.295 15.756 -2.814 1.00 44.02 H new ATOM 0 HG2 LYS A 23 8.606 16.121 -2.975 1.00 44.14 H new ATOM 0 HG3 LYS A 23 8.033 17.527 -2.100 1.00 44.14 H new ATOM 0 HD2 LYS A 23 8.766 15.211 -0.387 1.00 3.14 H new ATOM 0 HD3 LYS A 23 10.100 15.913 -1.281 1.00 3.14 H new ATOM 0 HE2 LYS A 23 8.338 17.934 -0.037 1.00 12.02 H new ATOM 0 HE3 LYS A 23 9.083 16.857 1.127 1.00 12.02 H new ATOM 0 HZ1 LYS A 23 10.466 18.783 0.706 1.00 60.21 H new ATOM 0 HZ2 LYS A 23 11.255 17.376 0.177 1.00 60.21 H new ATOM 0 HZ3 LYS A 23 10.534 18.420 -0.951 1.00 60.21 H new ATOM 424 N CYS A 24 3.935 16.423 -2.227 1.00 54.25 N ATOM 425 CA CYS A 24 2.799 16.980 -2.952 1.00 75.32 C ATOM 426 C CYS A 24 1.498 16.743 -2.191 1.00 25.52 C ATOM 427 O CYS A 24 0.614 17.597 -2.171 1.00 63.22 O ATOM 428 CB CYS A 24 2.706 16.363 -4.349 1.00 12.43 C ATOM 429 SG CYS A 24 2.472 14.570 -4.349 1.00 33.21 S ATOM 0 H CYS A 24 4.024 15.409 -2.297 1.00 54.25 H new ATOM 0 HA CYS A 24 2.953 18.055 -3.047 1.00 75.32 H new ATOM 0 HB2 CYS A 24 1.878 16.827 -4.885 1.00 12.43 H new ATOM 0 HB3 CYS A 24 3.616 16.600 -4.901 1.00 12.43 H new ATOM 0 HG CYS A 24 3.360 14.016 -3.578 1.00 33.21 H new ATOM 434 N GLY A 25 1.389 15.575 -1.565 1.00 21.41 N ATOM 435 CA GLY A 25 0.194 15.245 -0.812 1.00 30.23 C ATOM 436 C GLY A 25 -0.663 14.208 -1.511 1.00 11.04 C ATOM 437 O GLY A 25 -1.883 14.190 -1.347 1.00 24.34 O ATOM 0 H GLY A 25 2.108 14.851 -1.566 1.00 21.41 H new ATOM 0 HA2 GLY A 25 0.479 14.873 0.172 1.00 30.23 H new ATOM 0 HA3 GLY A 25 -0.393 16.150 -0.653 1.00 30.23 H new ATOM 441 N GLU A 26 -0.025 13.343 -2.292 1.00 23.22 N ATOM 442 CA GLU A 26 -0.738 12.300 -3.020 1.00 21.14 C ATOM 443 C GLU A 26 -0.525 10.937 -2.366 1.00 24.22 C ATOM 444 O GLU A 26 0.587 10.597 -1.962 1.00 70.44 O ATOM 445 CB GLU A 26 -0.276 12.257 -4.477 1.00 74.12 C ATOM 446 CG GLU A 26 -0.897 11.124 -5.279 1.00 42.23 C ATOM 447 CD GLU A 26 -2.374 10.945 -4.989 1.00 4.13 C ATOM 448 OE1 GLU A 26 -3.077 11.967 -4.839 1.00 23.24 O ATOM 449 OE2 GLU A 26 -2.828 9.784 -4.912 1.00 65.13 O ATOM 0 H GLU A 26 0.985 13.344 -2.437 1.00 23.22 H new ATOM 0 HA GLU A 26 -1.802 12.535 -2.991 1.00 21.14 H new ATOM 0 HB2 GLU A 26 -0.520 13.206 -4.955 1.00 74.12 H new ATOM 0 HB3 GLU A 26 0.809 12.157 -4.503 1.00 74.12 H new ATOM 0 HG2 GLU A 26 -0.761 11.320 -6.343 1.00 42.23 H new ATOM 0 HG3 GLU A 26 -0.372 10.195 -5.056 1.00 42.23 H new ATOM 456 N LYS A 27 -1.598 10.162 -2.264 1.00 52.22 N ATOM 457 CA LYS A 27 -1.531 8.836 -1.662 1.00 30.31 C ATOM 458 C LYS A 27 -0.418 8.006 -2.295 1.00 4.52 C ATOM 459 O LYS A 27 -0.275 7.969 -3.518 1.00 11.44 O ATOM 460 CB LYS A 27 -2.871 8.113 -1.817 1.00 44.30 C ATOM 461 CG LYS A 27 -3.337 7.418 -0.550 1.00 32.05 C ATOM 462 CD LYS A 27 -4.033 6.103 -0.859 1.00 70.33 C ATOM 463 CE LYS A 27 -5.541 6.221 -0.704 1.00 74.22 C ATOM 464 NZ LYS A 27 -6.251 5.045 -1.281 1.00 44.22 N ATOM 0 H LYS A 27 -2.526 10.430 -2.591 1.00 52.22 H new ATOM 0 HA LYS A 27 -1.312 8.958 -0.601 1.00 30.31 H new ATOM 0 HB2 LYS A 27 -3.629 8.833 -2.126 1.00 44.30 H new ATOM 0 HB3 LYS A 27 -2.786 7.376 -2.616 1.00 44.30 H new ATOM 0 HG2 LYS A 27 -2.482 7.234 0.101 1.00 32.05 H new ATOM 0 HG3 LYS A 27 -4.018 8.072 -0.005 1.00 32.05 H new ATOM 0 HD2 LYS A 27 -3.794 5.794 -1.877 1.00 70.33 H new ATOM 0 HD3 LYS A 27 -3.657 5.326 -0.193 1.00 70.33 H new ATOM 0 HE2 LYS A 27 -5.791 6.314 0.353 1.00 74.22 H new ATOM 0 HE3 LYS A 27 -5.887 7.131 -1.195 1.00 74.22 H new ATOM 0 HZ1 LYS A 27 -7.277 5.163 -1.156 1.00 44.22 H new ATOM 0 HZ2 LYS A 27 -6.032 4.971 -2.295 1.00 44.22 H new ATOM 0 HZ3 LYS A 27 -5.940 4.179 -0.796 1.00 44.22 H new ATOM 478 N THR A 28 0.368 7.341 -1.455 1.00 33.41 N ATOM 479 CA THR A 28 1.468 6.511 -1.932 1.00 42.42 C ATOM 480 C THR A 28 0.996 5.093 -2.232 1.00 63.25 C ATOM 481 O THR A 28 -0.036 4.652 -1.729 1.00 55.23 O ATOM 482 CB THR A 28 2.615 6.453 -0.904 1.00 54.25 C ATOM 483 OG1 THR A 28 2.081 6.309 0.417 1.00 40.00 O ATOM 484 CG2 THR A 28 3.471 7.707 -0.978 1.00 23.02 C ATOM 0 H THR A 28 0.264 7.361 -0.441 1.00 33.41 H new ATOM 0 HA THR A 28 1.836 6.970 -2.850 1.00 42.42 H new ATOM 0 HB THR A 28 3.241 5.592 -1.138 1.00 54.25 H new ATOM 0 HG1 THR A 28 2.596 6.863 1.040 1.00 40.00 H new ATOM 0 HG21 THR A 28 4.274 7.643 -0.243 1.00 23.02 H new ATOM 0 HG22 THR A 28 3.899 7.797 -1.976 1.00 23.02 H new ATOM 0 HG23 THR A 28 2.855 8.581 -0.767 1.00 23.02 H new ATOM 492 N VAL A 29 1.762 4.382 -3.054 1.00 13.10 N ATOM 493 CA VAL A 29 1.423 3.012 -3.421 1.00 33.34 C ATOM 494 C VAL A 29 2.645 2.103 -3.338 1.00 11.42 C ATOM 495 O VAL A 29 3.779 2.557 -3.486 1.00 64.31 O ATOM 496 CB VAL A 29 0.838 2.939 -4.843 1.00 13.31 C ATOM 497 CG1 VAL A 29 -0.336 3.895 -4.987 1.00 12.43 C ATOM 498 CG2 VAL A 29 1.911 3.241 -5.877 1.00 63.25 C ATOM 0 H VAL A 29 2.621 4.732 -3.478 1.00 13.10 H new ATOM 0 HA VAL A 29 0.671 2.671 -2.710 1.00 33.34 H new ATOM 0 HB VAL A 29 0.475 1.926 -5.016 1.00 13.31 H new ATOM 0 HG11 VAL A 29 -0.737 3.830 -5.999 1.00 12.43 H new ATOM 0 HG12 VAL A 29 -1.113 3.627 -4.271 1.00 12.43 H new ATOM 0 HG13 VAL A 29 -0.001 4.914 -4.795 1.00 12.43 H new ATOM 0 HG21 VAL A 29 1.479 3.185 -6.876 1.00 63.25 H new ATOM 0 HG22 VAL A 29 2.307 4.242 -5.709 1.00 63.25 H new ATOM 0 HG23 VAL A 29 2.717 2.513 -5.788 1.00 63.25 H new ATOM 508 N ILE A 30 2.404 0.817 -3.103 1.00 44.33 N ATOM 509 CA ILE A 30 3.485 -0.155 -3.003 1.00 11.21 C ATOM 510 C ILE A 30 4.268 -0.243 -4.309 1.00 13.43 C ATOM 511 O ILE A 30 3.764 -0.701 -5.334 1.00 4.12 O ATOM 512 CB ILE A 30 2.951 -1.554 -2.643 1.00 30.54 C ATOM 513 CG1 ILE A 30 2.159 -1.500 -1.335 1.00 25.15 C ATOM 514 CG2 ILE A 30 4.099 -2.547 -2.531 1.00 64.34 C ATOM 515 CD1 ILE A 30 2.957 -0.963 -0.166 1.00 50.50 C ATOM 0 H ILE A 30 1.471 0.425 -2.979 1.00 44.33 H new ATOM 0 HA ILE A 30 4.147 0.189 -2.208 1.00 11.21 H new ATOM 0 HB ILE A 30 2.284 -1.887 -3.438 1.00 30.54 H new ATOM 0 HG12 ILE A 30 1.277 -0.876 -1.479 1.00 25.15 H new ATOM 0 HG13 ILE A 30 1.805 -2.502 -1.093 1.00 25.15 H new ATOM 0 HG21 ILE A 30 3.705 -3.531 -2.276 1.00 64.34 H new ATOM 0 HG22 ILE A 30 4.626 -2.603 -3.483 1.00 64.34 H new ATOM 0 HG23 ILE A 30 4.789 -2.220 -1.753 1.00 64.34 H new ATOM 0 HD11 ILE A 30 2.332 -0.953 0.727 1.00 50.50 H new ATOM 0 HD12 ILE A 30 3.825 -1.600 0.005 1.00 50.50 H new ATOM 0 HD13 ILE A 30 3.289 0.051 -0.387 1.00 50.50 H new ATOM 527 N PRO A 31 5.532 0.204 -4.271 1.00 51.42 N ATOM 528 CA PRO A 31 6.413 0.185 -5.443 1.00 11.04 C ATOM 529 C PRO A 31 6.822 -1.231 -5.837 1.00 11.22 C ATOM 530 O PRO A 31 7.521 -1.917 -5.091 1.00 44.42 O ATOM 531 CB PRO A 31 7.634 0.984 -4.982 1.00 43.32 C ATOM 532 CG PRO A 31 7.641 0.844 -3.498 1.00 41.35 C ATOM 533 CD PRO A 31 6.198 0.763 -3.084 1.00 10.04 C ATOM 0 HA PRO A 31 5.925 0.597 -6.326 1.00 11.04 H new ATOM 0 HB2 PRO A 31 8.552 0.593 -5.421 1.00 43.32 H new ATOM 0 HB3 PRO A 31 7.559 2.030 -5.281 1.00 43.32 H new ATOM 0 HG2 PRO A 31 8.185 -0.050 -3.193 1.00 41.35 H new ATOM 0 HG3 PRO A 31 8.135 1.694 -3.028 1.00 41.35 H new ATOM 0 HD2 PRO A 31 6.066 0.124 -2.211 1.00 10.04 H new ATOM 0 HD3 PRO A 31 5.799 1.744 -2.824 1.00 10.04 H new ATOM 714 N TRP A 42 17.891 -15.557 -11.729 1.00 14.10 N ATOM 715 CA TRP A 42 17.079 -15.648 -12.939 1.00 22.01 C ATOM 716 C TRP A 42 16.091 -14.489 -13.019 1.00 72.41 C ATOM 717 O TRP A 42 15.639 -14.121 -14.103 1.00 64.22 O ATOM 718 CB TRP A 42 16.327 -16.979 -12.973 1.00 74.24 C ATOM 719 CG TRP A 42 17.226 -18.173 -12.867 1.00 40.03 C ATOM 720 CD1 TRP A 42 18.005 -18.702 -13.856 1.00 75.43 C ATOM 721 CD2 TRP A 42 17.438 -18.986 -11.709 1.00 23.43 C ATOM 722 NE1 TRP A 42 18.688 -19.796 -13.382 1.00 70.33 N ATOM 723 CE2 TRP A 42 18.359 -19.990 -12.067 1.00 75.21 C ATOM 724 CE3 TRP A 42 16.942 -18.963 -10.402 1.00 51.03 C ATOM 725 CZ2 TRP A 42 18.790 -20.960 -11.166 1.00 63.31 C ATOM 726 CZ3 TRP A 42 17.371 -19.926 -9.510 1.00 2.33 C ATOM 727 CH2 TRP A 42 18.287 -20.913 -9.894 1.00 73.51 C ATOM 0 HA TRP A 42 17.745 -15.593 -13.800 1.00 22.01 H new ATOM 0 HB2 TRP A 42 15.607 -17.002 -12.155 1.00 74.24 H new ATOM 0 HB3 TRP A 42 15.758 -17.043 -13.901 1.00 74.24 H new ATOM 0 HD1 TRP A 42 18.074 -18.317 -14.863 1.00 75.43 H new ATOM 0 HE1 TRP A 42 19.335 -20.370 -13.922 1.00 70.33 H new ATOM 0 HE3 TRP A 42 16.236 -18.206 -10.095 1.00 51.03 H new ATOM 0 HZ2 TRP A 42 19.496 -21.722 -11.460 1.00 63.31 H new ATOM 0 HZ3 TRP A 42 16.993 -19.918 -8.498 1.00 2.33 H new ATOM 0 HH2 TRP A 42 18.603 -21.652 -9.172 1.00 73.51 H new ATOM 738 N GLY A 43 15.760 -13.917 -11.865 1.00 34.11 N ATOM 739 CA GLY A 43 14.827 -12.806 -11.830 1.00 30.14 C ATOM 740 C GLY A 43 13.411 -13.226 -12.171 1.00 23.23 C ATOM 741 O GLY A 43 12.605 -13.501 -11.282 1.00 4.13 O ATOM 0 H GLY A 43 16.121 -14.203 -10.955 1.00 34.11 H new ATOM 0 HA2 GLY A 43 14.840 -12.356 -10.837 1.00 30.14 H new ATOM 0 HA3 GLY A 43 15.154 -12.039 -12.532 1.00 30.14 H new ATOM 745 N LYS A 44 13.106 -13.275 -13.463 1.00 45.24 N ATOM 746 CA LYS A 44 11.777 -13.663 -13.922 1.00 23.44 C ATOM 747 C LYS A 44 11.349 -14.984 -13.291 1.00 61.20 C ATOM 748 O LYS A 44 10.165 -15.207 -13.039 1.00 3.12 O ATOM 749 CB LYS A 44 11.757 -13.784 -15.447 1.00 71.30 C ATOM 750 CG LYS A 44 12.932 -14.566 -16.012 1.00 3.23 C ATOM 751 CD LYS A 44 12.785 -14.790 -17.507 1.00 42.05 C ATOM 752 CE LYS A 44 12.036 -16.078 -17.808 1.00 3.24 C ATOM 753 NZ LYS A 44 12.900 -17.278 -17.627 1.00 43.21 N ATOM 0 H LYS A 44 13.761 -13.051 -14.212 1.00 45.24 H new ATOM 0 HA LYS A 44 11.073 -12.889 -13.616 1.00 23.44 H new ATOM 0 HB2 LYS A 44 10.829 -14.268 -15.752 1.00 71.30 H new ATOM 0 HB3 LYS A 44 11.754 -12.785 -15.882 1.00 71.30 H new ATOM 0 HG2 LYS A 44 13.858 -14.027 -15.813 1.00 3.23 H new ATOM 0 HG3 LYS A 44 13.008 -15.528 -15.505 1.00 3.23 H new ATOM 0 HD2 LYS A 44 12.255 -13.948 -17.951 1.00 42.05 H new ATOM 0 HD3 LYS A 44 13.772 -14.825 -17.969 1.00 42.05 H new ATOM 0 HE2 LYS A 44 11.167 -16.154 -17.154 1.00 3.24 H new ATOM 0 HE3 LYS A 44 11.663 -16.050 -18.832 1.00 3.24 H new ATOM 0 HZ1 LYS A 44 12.379 -18.128 -17.923 1.00 43.21 H new ATOM 0 HZ2 LYS A 44 13.758 -17.178 -18.206 1.00 43.21 H new ATOM 0 HZ3 LYS A 44 13.166 -17.366 -16.626 1.00 43.21 H new ATOM 767 N TYR A 45 12.319 -15.855 -13.038 1.00 34.23 N ATOM 768 CA TYR A 45 12.041 -17.155 -12.437 1.00 63.43 C ATOM 769 C TYR A 45 11.715 -17.011 -10.954 1.00 41.44 C ATOM 770 O TYR A 45 10.867 -17.727 -10.421 1.00 2.02 O ATOM 771 CB TYR A 45 13.238 -18.091 -12.620 1.00 1.33 C ATOM 772 CG TYR A 45 12.857 -19.552 -12.697 1.00 24.11 C ATOM 773 CD1 TYR A 45 12.406 -20.233 -11.574 1.00 50.11 C ATOM 774 CD2 TYR A 45 12.949 -20.251 -13.895 1.00 3.31 C ATOM 775 CE1 TYR A 45 12.058 -21.568 -11.640 1.00 71.21 C ATOM 776 CE2 TYR A 45 12.601 -21.585 -13.971 1.00 71.42 C ATOM 777 CZ TYR A 45 12.157 -22.241 -12.841 1.00 41.44 C ATOM 778 OH TYR A 45 11.810 -23.569 -12.912 1.00 33.33 O ATOM 0 H TYR A 45 13.304 -15.685 -13.239 1.00 34.23 H new ATOM 0 HA TYR A 45 11.174 -17.582 -12.941 1.00 63.43 H new ATOM 0 HB2 TYR A 45 13.769 -17.814 -13.531 1.00 1.33 H new ATOM 0 HB3 TYR A 45 13.931 -17.948 -11.791 1.00 1.33 H new ATOM 0 HD1 TYR A 45 12.326 -19.710 -10.633 1.00 50.11 H new ATOM 0 HD2 TYR A 45 13.299 -19.742 -14.781 1.00 3.31 H new ATOM 0 HE1 TYR A 45 11.710 -22.083 -10.756 1.00 71.21 H new ATOM 0 HE2 TYR A 45 12.676 -22.113 -14.910 1.00 71.42 H new ATOM 0 HH TYR A 45 11.937 -23.892 -13.829 1.00 33.33 H new ATOM 788 N ARG A 46 12.395 -16.080 -10.294 1.00 2.13 N ATOM 789 CA ARG A 46 12.180 -15.840 -8.871 1.00 14.41 C ATOM 790 C ARG A 46 10.756 -15.356 -8.611 1.00 35.12 C ATOM 791 O ARG A 46 10.174 -15.642 -7.564 1.00 64.13 O ATOM 792 CB ARG A 46 13.182 -14.812 -8.347 1.00 43.13 C ATOM 793 CG ARG A 46 13.093 -14.583 -6.848 1.00 23.03 C ATOM 794 CD ARG A 46 14.455 -14.262 -6.251 1.00 13.20 C ATOM 795 NE ARG A 46 14.362 -13.903 -4.839 1.00 20.55 N ATOM 796 CZ ARG A 46 15.332 -13.285 -4.172 1.00 14.14 C ATOM 797 NH1 ARG A 46 16.460 -12.960 -4.787 1.00 63.25 N ATOM 798 NH2 ARG A 46 15.174 -12.992 -2.888 1.00 10.14 N ATOM 0 H ARG A 46 13.100 -15.479 -10.721 1.00 2.13 H new ATOM 0 HA ARG A 46 12.328 -16.782 -8.343 1.00 14.41 H new ATOM 0 HB2 ARG A 46 14.191 -15.141 -8.596 1.00 43.13 H new ATOM 0 HB3 ARG A 46 13.020 -13.865 -8.861 1.00 43.13 H new ATOM 0 HG2 ARG A 46 12.403 -13.764 -6.644 1.00 23.03 H new ATOM 0 HG3 ARG A 46 12.684 -15.471 -6.367 1.00 23.03 H new ATOM 0 HD2 ARG A 46 15.112 -15.124 -6.363 1.00 13.20 H new ATOM 0 HD3 ARG A 46 14.909 -13.440 -6.805 1.00 13.20 H new ATOM 0 HE ARG A 46 13.506 -14.139 -4.337 1.00 20.55 H new ATOM 0 HH11 ARG A 46 16.585 -13.184 -5.774 1.00 63.25 H new ATOM 0 HH12 ARG A 46 17.203 -12.486 -4.273 1.00 63.25 H new ATOM 0 HH21 ARG A 46 14.307 -13.241 -2.411 1.00 10.14 H new ATOM 0 HH22 ARG A 46 15.919 -12.518 -2.378 1.00 10.14 H new ATOM 812 N ARG A 47 10.201 -14.624 -9.570 1.00 54.24 N ATOM 813 CA ARG A 47 8.846 -14.099 -9.445 1.00 20.21 C ATOM 814 C ARG A 47 7.836 -15.233 -9.291 1.00 41.04 C ATOM 815 O ARG A 47 6.803 -15.073 -8.642 1.00 1.03 O ATOM 816 CB ARG A 47 8.490 -13.248 -10.665 1.00 64.33 C ATOM 817 CG ARG A 47 8.853 -11.780 -10.509 1.00 2.40 C ATOM 818 CD ARG A 47 7.838 -11.044 -9.648 1.00 44.03 C ATOM 819 NE ARG A 47 8.217 -11.039 -8.238 1.00 35.32 N ATOM 820 CZ ARG A 47 7.585 -10.331 -7.309 1.00 33.14 C ATOM 821 NH1 ARG A 47 6.548 -9.575 -7.639 1.00 43.41 N ATOM 822 NH2 ARG A 47 7.990 -10.379 -6.047 1.00 22.44 N ATOM 0 H ARG A 47 10.668 -14.380 -10.443 1.00 54.24 H new ATOM 0 HA ARG A 47 8.807 -13.475 -8.552 1.00 20.21 H new ATOM 0 HB2 ARG A 47 9.002 -13.649 -11.540 1.00 64.33 H new ATOM 0 HB3 ARG A 47 7.420 -13.331 -10.856 1.00 64.33 H new ATOM 0 HG2 ARG A 47 9.843 -11.694 -10.060 1.00 2.40 H new ATOM 0 HG3 ARG A 47 8.907 -11.311 -11.491 1.00 2.40 H new ATOM 0 HD2 ARG A 47 7.740 -10.017 -10.001 1.00 44.03 H new ATOM 0 HD3 ARG A 47 6.861 -11.513 -9.759 1.00 44.03 H new ATOM 0 HE ARG A 47 9.011 -11.611 -7.951 1.00 35.32 H new ATOM 0 HH11 ARG A 47 6.233 -9.536 -8.608 1.00 43.41 H new ATOM 0 HH12 ARG A 47 6.064 -9.032 -6.924 1.00 43.41 H new ATOM 0 HH21 ARG A 47 8.788 -10.960 -5.789 1.00 22.44 H new ATOM 0 HH22 ARG A 47 7.504 -9.835 -5.334 1.00 22.44 H new ATOM 836 N MET A 48 8.143 -16.377 -9.892 1.00 54.04 N ATOM 837 CA MET A 48 7.262 -17.538 -9.822 1.00 3.11 C ATOM 838 C MET A 48 7.734 -18.513 -8.747 1.00 54.24 C ATOM 839 O MET A 48 6.929 -19.230 -8.150 1.00 70.14 O ATOM 840 CB MET A 48 7.203 -18.244 -11.178 1.00 44.32 C ATOM 841 CG MET A 48 6.261 -17.579 -12.168 1.00 43.41 C ATOM 842 SD MET A 48 4.530 -17.729 -11.688 1.00 40.41 S ATOM 843 CE MET A 48 4.214 -16.088 -11.040 1.00 72.24 C ATOM 0 H MET A 48 8.995 -16.526 -10.433 1.00 54.04 H new ATOM 0 HA MET A 48 6.263 -17.190 -9.559 1.00 3.11 H new ATOM 0 HB2 MET A 48 8.205 -18.275 -11.606 1.00 44.32 H new ATOM 0 HB3 MET A 48 6.889 -19.277 -11.027 1.00 44.32 H new ATOM 0 HG2 MET A 48 6.519 -16.524 -12.257 1.00 43.41 H new ATOM 0 HG3 MET A 48 6.401 -18.025 -13.153 1.00 43.41 H new ATOM 0 HE1 MET A 48 3.621 -16.165 -10.129 1.00 72.24 H new ATOM 0 HE2 MET A 48 5.161 -15.597 -10.816 1.00 72.24 H new ATOM 0 HE3 MET A 48 3.668 -15.503 -11.780 1.00 72.24 H new ATOM 853 N LEU A 49 9.040 -18.535 -8.507 1.00 54.34 N ATOM 854 CA LEU A 49 9.619 -19.423 -7.505 1.00 53.53 C ATOM 855 C LEU A 49 8.948 -19.223 -6.149 1.00 32.20 C ATOM 856 O LEU A 49 8.835 -20.159 -5.357 1.00 51.03 O ATOM 857 CB LEU A 49 11.123 -19.177 -7.385 1.00 23.24 C ATOM 858 CG LEU A 49 11.980 -20.402 -7.061 1.00 53.43 C ATOM 859 CD1 LEU A 49 11.610 -20.966 -5.698 1.00 32.20 C ATOM 860 CD2 LEU A 49 11.823 -21.463 -8.140 1.00 12.20 C ATOM 0 H LEU A 49 9.718 -17.948 -8.993 1.00 54.34 H new ATOM 0 HA LEU A 49 9.451 -20.451 -7.825 1.00 53.53 H new ATOM 0 HB2 LEU A 49 11.477 -18.749 -8.323 1.00 23.24 H new ATOM 0 HB3 LEU A 49 11.288 -18.428 -6.610 1.00 23.24 H new ATOM 0 HG LEU A 49 13.025 -20.094 -7.032 1.00 53.43 H new ATOM 0 HD11 LEU A 49 12.230 -21.837 -5.484 1.00 32.20 H new ATOM 0 HD12 LEU A 49 11.775 -20.207 -4.933 1.00 32.20 H new ATOM 0 HD13 LEU A 49 10.560 -21.259 -5.698 1.00 32.20 H new ATOM 0 HD21 LEU A 49 12.440 -22.327 -7.893 1.00 12.20 H new ATOM 0 HD22 LEU A 49 10.778 -21.768 -8.201 1.00 12.20 H new ATOM 0 HD23 LEU A 49 12.138 -21.055 -9.100 1.00 12.20 H new