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= -0.275 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 155:sc= 0.288 USER MOD Set 1.4: A 24 CYS SG : rot -53:sc= 0.0466 USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= -1.21 (180deg=-4.6!) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.274) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.205 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 -160:sc= -2.45 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl -147:sc= -0.618 (180deg=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.794 1.932 1.242 1.00 43.53 N ATOM 143 CA LYS A 7 5.243 2.298 -0.057 1.00 65.33 C ATOM 144 C LYS A 7 5.997 3.482 -0.655 1.00 3.33 C ATOM 145 O LYS A 7 6.917 4.021 -0.038 1.00 3.04 O ATOM 146 CB LYS A 7 3.758 2.639 0.072 1.00 2.42 C ATOM 147 CG LYS A 7 3.452 3.604 1.205 1.00 52.22 C ATOM 148 CD LYS A 7 2.162 3.235 1.918 1.00 5.31 C ATOM 149 CE LYS A 7 0.975 3.250 0.968 1.00 23.33 C ATOM 150 NZ LYS A 7 -0.289 2.863 1.653 1.00 2.51 N ATOM 0 HA LYS A 7 5.356 1.443 -0.724 1.00 65.33 H new ATOM 0 HB2 LYS A 7 3.410 3.071 -0.866 1.00 2.42 H new ATOM 0 HB3 LYS A 7 3.195 1.719 0.227 1.00 2.42 H new ATOM 0 HG2 LYS A 7 4.276 3.602 1.918 1.00 52.22 H new ATOM 0 HG3 LYS A 7 3.374 4.617 0.810 1.00 52.22 H new ATOM 0 HD2 LYS A 7 2.261 2.244 2.362 1.00 5.31 H new ATOM 0 HD3 LYS A 7 1.984 3.934 2.735 1.00 5.31 H new ATOM 0 HE2 LYS A 7 0.865 4.246 0.540 1.00 23.33 H new ATOM 0 HE3 LYS A 7 1.164 2.566 0.140 1.00 23.33 H new ATOM 0 HZ1 LYS A 7 -0.804 2.175 1.068 1.00 2.51 H new ATOM 0 HZ2 LYS A 7 -0.067 2.436 2.575 1.00 2.51 H new ATOM 0 HZ3 LYS A 7 -0.879 3.707 1.795 1.00 2.51 H new ATOM 164 N LYS A 8 5.602 3.885 -1.857 1.00 11.33 N ATOM 165 CA LYS A 8 6.237 5.007 -2.536 1.00 71.13 C ATOM 166 C LYS A 8 5.224 5.782 -3.372 1.00 75.12 C ATOM 167 O LYS A 8 4.278 5.205 -3.910 1.00 73.44 O ATOM 168 CB LYS A 8 7.376 4.511 -3.429 1.00 61.14 C ATOM 169 CG LYS A 8 8.227 5.628 -4.008 1.00 10.13 C ATOM 170 CD LYS A 8 9.132 5.123 -5.119 1.00 63.40 C ATOM 171 CE LYS A 8 8.357 4.891 -6.407 1.00 25.45 C ATOM 172 NZ LYS A 8 8.924 3.764 -7.200 1.00 50.40 N ATOM 0 H LYS A 8 4.843 3.450 -2.382 1.00 11.33 H new ATOM 0 HA LYS A 8 6.643 5.675 -1.777 1.00 71.13 H new ATOM 0 HB2 LYS A 8 8.014 3.842 -2.851 1.00 61.14 H new ATOM 0 HB3 LYS A 8 6.956 3.925 -4.246 1.00 61.14 H new ATOM 0 HG2 LYS A 8 7.580 6.416 -4.394 1.00 10.13 H new ATOM 0 HG3 LYS A 8 8.833 6.072 -3.218 1.00 10.13 H new ATOM 0 HD2 LYS A 8 9.929 5.845 -5.297 1.00 63.40 H new ATOM 0 HD3 LYS A 8 9.609 4.194 -4.807 1.00 63.40 H new ATOM 0 HE2 LYS A 8 7.314 4.680 -6.170 1.00 25.45 H new ATOM 0 HE3 LYS A 8 8.370 5.800 -7.008 1.00 25.45 H new ATOM 0 HZ1 LYS A 8 8.239 3.471 -7.925 1.00 50.40 H new ATOM 0 HZ2 LYS A 8 9.805 4.072 -7.660 1.00 50.40 H new ATOM 0 HZ3 LYS A 8 9.125 2.962 -6.569 1.00 50.40 H new ATOM 186 N CYS A 9 5.427 7.091 -3.477 1.00 70.32 N ATOM 187 CA CYS A 9 4.531 7.944 -4.248 1.00 53.12 C ATOM 188 C CYS A 9 4.711 7.710 -5.745 1.00 42.41 C ATOM 189 O CYS A 9 5.773 7.963 -6.314 1.00 61.21 O ATOM 190 CB CYS A 9 4.782 9.415 -3.915 1.00 52.24 C ATOM 191 SG CYS A 9 3.618 10.559 -4.696 1.00 63.34 S ATOM 0 H CYS A 9 6.204 7.584 -3.038 1.00 70.32 H new ATOM 0 HA CYS A 9 3.506 7.688 -3.980 1.00 53.12 H new ATOM 0 HB2 CYS A 9 4.732 9.545 -2.834 1.00 52.24 H new ATOM 0 HB3 CYS A 9 5.794 9.678 -4.222 1.00 52.24 H new ATOM 0 HG CYS A 9 2.595 10.739 -3.914 1.00 63.34 H new ATOM 196 N PRO A 10 3.650 7.216 -6.399 1.00 54.40 N ATOM 197 CA PRO A 10 3.666 6.937 -7.838 1.00 21.03 C ATOM 198 C PRO A 10 3.712 8.210 -8.675 1.00 31.51 C ATOM 199 O PRO A 10 3.855 8.157 -9.897 1.00 14.13 O ATOM 200 CB PRO A 10 2.349 6.192 -8.070 1.00 33.55 C ATOM 201 CG PRO A 10 1.457 6.648 -6.968 1.00 55.43 C ATOM 202 CD PRO A 10 2.351 6.893 -5.784 1.00 71.13 C ATOM 0 HA PRO A 10 4.550 6.371 -8.133 1.00 21.03 H new ATOM 0 HB2 PRO A 10 1.926 6.430 -9.046 1.00 33.55 H new ATOM 0 HB3 PRO A 10 2.494 5.112 -8.041 1.00 33.55 H new ATOM 0 HG2 PRO A 10 0.924 7.556 -7.249 1.00 55.43 H new ATOM 0 HG3 PRO A 10 0.704 5.894 -6.739 1.00 55.43 H new ATOM 0 HD2 PRO A 10 1.984 7.712 -5.166 1.00 71.13 H new ATOM 0 HD3 PRO A 10 2.418 6.015 -5.142 1.00 71.13 H new ATOM 210 N LYS A 11 3.592 9.354 -8.011 1.00 75.15 N ATOM 211 CA LYS A 11 3.621 10.642 -8.694 1.00 5.15 C ATOM 212 C LYS A 11 5.030 11.227 -8.690 1.00 41.41 C ATOM 213 O LYS A 11 5.505 11.733 -9.708 1.00 3.34 O ATOM 214 CB LYS A 11 2.650 11.619 -8.026 1.00 71.42 C ATOM 215 CG LYS A 11 1.404 11.895 -8.849 1.00 54.22 C ATOM 216 CD LYS A 11 0.570 10.639 -9.039 1.00 61.33 C ATOM 217 CE LYS A 11 -0.773 10.952 -9.679 1.00 42.55 C ATOM 218 NZ LYS A 11 -1.835 10.010 -9.230 1.00 40.21 N ATOM 0 H LYS A 11 3.474 9.416 -7.000 1.00 75.15 H new ATOM 0 HA LYS A 11 3.314 10.484 -9.728 1.00 5.15 H new ATOM 0 HB2 LYS A 11 2.354 11.218 -7.057 1.00 71.42 H new ATOM 0 HB3 LYS A 11 3.167 12.560 -7.837 1.00 71.42 H new ATOM 0 HG2 LYS A 11 0.804 12.660 -8.356 1.00 54.22 H new ATOM 0 HG3 LYS A 11 1.691 12.293 -9.822 1.00 54.22 H new ATOM 0 HD2 LYS A 11 1.115 9.930 -9.663 1.00 61.33 H new ATOM 0 HD3 LYS A 11 0.411 10.158 -8.074 1.00 61.33 H new ATOM 0 HE2 LYS A 11 -1.064 11.973 -9.431 1.00 42.55 H new ATOM 0 HE3 LYS A 11 -0.679 10.902 -10.764 1.00 42.55 H new ATOM 0 HZ1 LYS A 11 -2.735 10.257 -9.689 1.00 40.21 H new ATOM 0 HZ2 LYS A 11 -1.570 9.038 -9.489 1.00 40.21 H new ATOM 0 HZ3 LYS A 11 -1.943 10.075 -8.198 1.00 40.21 H new ATOM 232 N CYS A 12 5.692 11.155 -7.541 1.00 64.03 N ATOM 233 CA CYS A 12 7.048 11.677 -7.406 1.00 73.23 C ATOM 234 C CYS A 12 8.060 10.541 -7.290 1.00 55.23 C ATOM 235 O CYS A 12 9.002 10.453 -8.076 1.00 32.12 O ATOM 236 CB CYS A 12 7.146 12.590 -6.183 1.00 32.02 C ATOM 237 SG CYS A 12 5.755 13.731 -6.000 1.00 74.32 S ATOM 0 H CYS A 12 5.313 10.741 -6.690 1.00 64.03 H new ATOM 0 HA CYS A 12 7.279 12.254 -8.301 1.00 73.23 H new ATOM 0 HB2 CYS A 12 7.216 11.973 -5.287 1.00 32.02 H new ATOM 0 HB3 CYS A 12 8.069 13.166 -6.246 1.00 32.02 H new ATOM 0 HG CYS A 12 5.928 14.459 -4.937 1.00 74.32 H new ATOM 242 N GLY A 13 7.857 9.674 -6.303 1.00 73.21 N ATOM 243 CA GLY A 13 8.760 8.556 -6.102 1.00 4.25 C ATOM 244 C GLY A 13 9.388 8.560 -4.721 1.00 30.01 C ATOM 245 O GLY A 13 10.432 7.943 -4.504 1.00 30.23 O ATOM 0 H GLY A 13 7.084 9.726 -5.640 1.00 73.21 H new ATOM 0 HA2 GLY A 13 8.216 7.623 -6.248 1.00 4.25 H new ATOM 0 HA3 GLY A 13 9.547 8.588 -6.856 1.00 4.25 H new ATOM 249 N LEU A 14 8.753 9.257 -3.786 1.00 53.31 N ATOM 250 CA LEU A 14 9.256 9.340 -2.419 1.00 62.21 C ATOM 251 C LEU A 14 8.784 8.149 -1.592 1.00 63.22 C ATOM 252 O LEU A 14 7.605 7.795 -1.610 1.00 60.35 O ATOM 253 CB LEU A 14 8.797 10.644 -1.765 1.00 23.11 C ATOM 254 CG LEU A 14 8.745 10.646 -0.237 1.00 20.03 C ATOM 255 CD1 LEU A 14 10.132 10.419 0.346 1.00 74.04 C ATOM 256 CD2 LEU A 14 8.156 11.952 0.276 1.00 64.10 C ATOM 0 H LEU A 14 7.889 9.773 -3.949 1.00 53.31 H new ATOM 0 HA LEU A 14 10.345 9.323 -2.457 1.00 62.21 H new ATOM 0 HB2 LEU A 14 9.465 11.443 -2.087 1.00 23.11 H new ATOM 0 HB3 LEU A 14 7.804 10.887 -2.143 1.00 23.11 H new ATOM 0 HG LEU A 14 8.100 9.829 0.085 1.00 20.03 H new ATOM 0 HD11 LEU A 14 10.074 10.424 1.434 1.00 74.04 H new ATOM 0 HD12 LEU A 14 10.516 9.457 0.007 1.00 74.04 H new ATOM 0 HD13 LEU A 14 10.800 11.214 0.015 1.00 74.04 H new ATOM 0 HD21 LEU A 14 8.127 11.935 1.365 1.00 64.10 H new ATOM 0 HD22 LEU A 14 8.774 12.786 -0.058 1.00 64.10 H new ATOM 0 HD23 LEU A 14 7.145 12.072 -0.112 1.00 64.10 H new ATOM 268 N TYR A 15 9.712 7.535 -0.866 1.00 13.02 N ATOM 269 CA TYR A 15 9.392 6.384 -0.032 1.00 34.14 C ATOM 270 C TYR A 15 8.895 6.826 1.341 1.00 0.21 C ATOM 271 O TYR A 15 9.366 7.821 1.894 1.00 13.32 O ATOM 272 CB TYR A 15 10.618 5.483 0.124 1.00 30.44 C ATOM 273 CG TYR A 15 10.794 4.499 -1.011 1.00 23.14 C ATOM 274 CD1 TYR A 15 11.511 4.843 -2.150 1.00 2.23 C ATOM 275 CD2 TYR A 15 10.243 3.225 -0.945 1.00 0.44 C ATOM 276 CE1 TYR A 15 11.674 3.948 -3.190 1.00 5.22 C ATOM 277 CE2 TYR A 15 10.403 2.323 -1.978 1.00 35.15 C ATOM 278 CZ TYR A 15 11.118 2.689 -3.099 1.00 2.52 C ATOM 279 OH TYR A 15 11.278 1.793 -4.131 1.00 44.23 O ATOM 0 H TYR A 15 10.692 7.816 -0.839 1.00 13.02 H new ATOM 0 HA TYR A 15 8.597 5.823 -0.523 1.00 34.14 H new ATOM 0 HB2 TYR A 15 11.510 6.106 0.195 1.00 30.44 H new ATOM 0 HB3 TYR A 15 10.537 4.933 1.062 1.00 30.44 H new ATOM 0 HD1 TYR A 15 11.949 5.828 -2.224 1.00 2.23 H new ATOM 0 HD2 TYR A 15 9.680 2.935 -0.070 1.00 0.44 H new ATOM 0 HE1 TYR A 15 12.233 4.233 -4.069 1.00 5.22 H new ATOM 0 HE2 TYR A 15 9.970 1.336 -1.908 1.00 35.15 H new ATOM 0 HH TYR A 15 10.826 0.953 -3.908 1.00 44.23 H new ATOM 289 N THR A 16 7.940 6.080 1.887 1.00 11.20 N ATOM 290 CA THR A 16 7.378 6.394 3.195 1.00 31.51 C ATOM 291 C THR A 16 6.391 5.322 3.640 1.00 33.03 C ATOM 292 O THR A 16 6.151 4.348 2.926 1.00 74.32 O ATOM 293 CB THR A 16 6.666 7.760 3.187 1.00 35.50 C ATOM 294 OG1 THR A 16 6.279 8.119 4.518 1.00 33.52 O ATOM 295 CG2 THR A 16 5.438 7.724 2.289 1.00 61.01 C ATOM 0 H THR A 16 7.539 5.254 1.443 1.00 11.20 H new ATOM 0 HA THR A 16 8.211 6.431 3.897 1.00 31.51 H new ATOM 0 HB THR A 16 7.360 8.505 2.798 1.00 35.50 H new ATOM 0 HG1 THR A 16 5.829 8.989 4.504 1.00 33.52 H new ATOM 0 HG21 THR A 16 4.951 8.699 2.299 1.00 61.01 H new ATOM 0 HG22 THR A 16 5.739 7.479 1.270 1.00 61.01 H new ATOM 0 HG23 THR A 16 4.743 6.968 2.654 1.00 61.01 H new ATOM 303 N LEU A 17 5.820 5.506 4.826 1.00 32.11 N ATOM 304 CA LEU A 17 4.856 4.554 5.368 1.00 33.11 C ATOM 305 C LEU A 17 3.597 5.267 5.848 1.00 11.23 C ATOM 306 O LEU A 17 2.699 4.648 6.421 1.00 61.14 O ATOM 307 CB LEU A 17 5.481 3.766 6.520 1.00 60.13 C ATOM 308 CG LEU A 17 6.688 2.897 6.163 1.00 11.23 C ATOM 309 CD1 LEU A 17 7.806 3.094 7.174 1.00 2.45 C ATOM 310 CD2 LEU A 17 6.286 1.431 6.089 1.00 60.02 C ATOM 0 H LEU A 17 6.008 6.306 5.431 1.00 32.11 H new ATOM 0 HA LEU A 17 4.578 3.863 4.572 1.00 33.11 H new ATOM 0 HB2 LEU A 17 5.783 4.471 7.294 1.00 60.13 H new ATOM 0 HB3 LEU A 17 4.713 3.125 6.954 1.00 60.13 H new ATOM 0 HG LEU A 17 7.054 3.203 5.183 1.00 11.23 H new ATOM 0 HD11 LEU A 17 8.656 2.468 6.903 1.00 2.45 H new ATOM 0 HD12 LEU A 17 8.113 4.140 7.178 1.00 2.45 H new ATOM 0 HD13 LEU A 17 7.452 2.816 8.167 1.00 2.45 H new ATOM 0 HD21 LEU A 17 7.157 0.827 5.834 1.00 60.02 H new ATOM 0 HD22 LEU A 17 5.894 1.112 7.055 1.00 60.02 H new ATOM 0 HD23 LEU A 17 5.519 1.302 5.325 1.00 60.02 H new ATOM 322 N LYS A 18 3.535 6.572 5.609 1.00 41.21 N ATOM 323 CA LYS A 18 2.384 7.371 6.013 1.00 0.45 C ATOM 324 C LYS A 18 1.241 7.224 5.014 1.00 42.40 C ATOM 325 O LYS A 18 0.172 7.807 5.191 1.00 25.14 O ATOM 326 CB LYS A 18 2.779 8.843 6.142 1.00 54.53 C ATOM 327 CG LYS A 18 3.746 9.118 7.280 1.00 12.15 C ATOM 328 CD LYS A 18 3.412 10.417 7.995 1.00 14.05 C ATOM 329 CE LYS A 18 2.195 10.260 8.896 1.00 53.23 C ATOM 330 NZ LYS A 18 2.102 11.357 9.897 1.00 42.30 N ATOM 0 H LYS A 18 4.269 7.100 5.137 1.00 41.21 H new ATOM 0 HA LYS A 18 2.043 7.007 6.982 1.00 0.45 H new ATOM 0 HB2 LYS A 18 3.230 9.172 5.206 1.00 54.53 H new ATOM 0 HB3 LYS A 18 1.879 9.440 6.289 1.00 54.53 H new ATOM 0 HG2 LYS A 18 3.717 8.292 7.991 1.00 12.15 H new ATOM 0 HG3 LYS A 18 4.763 9.167 6.891 1.00 12.15 H new ATOM 0 HD2 LYS A 18 4.268 10.737 8.590 1.00 14.05 H new ATOM 0 HD3 LYS A 18 3.224 11.200 7.260 1.00 14.05 H new ATOM 0 HE2 LYS A 18 1.291 10.247 8.287 1.00 53.23 H new ATOM 0 HE3 LYS A 18 2.246 9.301 9.412 1.00 53.23 H new ATOM 0 HZ1 LYS A 18 1.261 11.214 10.491 1.00 42.30 H new ATOM 0 HZ2 LYS A 18 2.953 11.354 10.495 1.00 42.30 H new ATOM 0 HZ3 LYS A 18 2.028 12.270 9.405 1.00 42.30 H new ATOM 344 N GLU A 19 1.476 6.443 3.964 1.00 13.02 N ATOM 345 CA GLU A 19 0.466 6.221 2.937 1.00 33.20 C ATOM 346 C GLU A 19 0.131 7.522 2.213 1.00 75.04 C ATOM 347 O GLU A 19 -0.824 7.585 1.438 1.00 53.23 O ATOM 348 CB GLU A 19 -0.802 5.629 3.557 1.00 52.11 C ATOM 349 CG GLU A 19 -0.545 4.397 4.407 1.00 23.05 C ATOM 350 CD GLU A 19 -1.643 3.358 4.277 1.00 44.35 C ATOM 351 OE1 GLU A 19 -2.800 3.748 4.016 1.00 33.12 O ATOM 352 OE2 GLU A 19 -1.344 2.157 4.437 1.00 73.52 O ATOM 0 H GLU A 19 2.357 5.954 3.803 1.00 13.02 H new ATOM 0 HA GLU A 19 0.871 5.515 2.212 1.00 33.20 H new ATOM 0 HB2 GLU A 19 -1.285 6.389 4.171 1.00 52.11 H new ATOM 0 HB3 GLU A 19 -1.500 5.371 2.760 1.00 52.11 H new ATOM 0 HG2 GLU A 19 0.407 3.952 4.117 1.00 23.05 H new ATOM 0 HG3 GLU A 19 -0.453 4.694 5.452 1.00 23.05 H new ATOM 359 N ILE A 20 0.924 8.556 2.471 1.00 55.14 N ATOM 360 CA ILE A 20 0.712 9.855 1.843 1.00 42.53 C ATOM 361 C ILE A 20 2.039 10.548 1.553 1.00 31.43 C ATOM 362 O ILE A 20 2.993 10.433 2.324 1.00 33.04 O ATOM 363 CB ILE A 20 -0.151 10.774 2.728 1.00 64.33 C ATOM 364 CG1 ILE A 20 -1.494 10.109 3.035 1.00 34.50 C ATOM 365 CG2 ILE A 20 -0.363 12.118 2.048 1.00 61.25 C ATOM 366 CD1 ILE A 20 -2.395 9.983 1.827 1.00 34.12 C ATOM 0 H ILE A 20 1.718 8.520 3.110 1.00 55.14 H new ATOM 0 HA ILE A 20 0.188 9.670 0.905 1.00 42.53 H new ATOM 0 HB ILE A 20 0.373 10.943 3.669 1.00 64.33 H new ATOM 0 HG12 ILE A 20 -1.313 9.117 3.448 1.00 34.50 H new ATOM 0 HG13 ILE A 20 -2.009 10.686 3.804 1.00 34.50 H new ATOM 0 HG21 ILE A 20 -0.975 12.756 2.686 1.00 61.25 H new ATOM 0 HG22 ILE A 20 0.602 12.595 1.876 1.00 61.25 H new ATOM 0 HG23 ILE A 20 -0.868 11.967 1.094 1.00 61.25 H new ATOM 0 HD11 ILE A 20 -3.329 9.503 2.118 1.00 34.12 H new ATOM 0 HD12 ILE A 20 -2.606 10.974 1.426 1.00 34.12 H new ATOM 0 HD13 ILE A 20 -1.900 9.381 1.065 1.00 34.12 H new ATOM 378 N CYS A 21 2.093 11.268 0.438 1.00 22.24 N ATOM 379 CA CYS A 21 3.303 11.981 0.045 1.00 21.54 C ATOM 380 C CYS A 21 3.331 13.380 0.653 1.00 63.41 C ATOM 381 O CYS A 21 2.542 14.255 0.295 1.00 65.23 O ATOM 382 CB CYS A 21 3.396 12.072 -1.478 1.00 12.01 C ATOM 383 SG CYS A 21 4.880 12.910 -2.079 1.00 73.11 S ATOM 0 H CYS A 21 1.312 11.373 -0.210 1.00 22.24 H new ATOM 0 HA CYS A 21 4.161 11.423 0.420 1.00 21.54 H new ATOM 0 HB2 CYS A 21 3.367 11.065 -1.894 1.00 12.01 H new ATOM 0 HB3 CYS A 21 2.518 12.597 -1.854 1.00 12.01 H new ATOM 0 HG CYS A 21 5.157 12.494 -3.279 1.00 73.11 H new ATOM 388 N PRO A 22 4.260 13.597 1.596 1.00 10.12 N ATOM 389 CA PRO A 22 4.413 14.888 2.274 1.00 1.13 C ATOM 390 C PRO A 22 4.959 15.969 1.348 1.00 20.42 C ATOM 391 O PRO A 22 5.040 17.138 1.722 1.00 42.35 O ATOM 392 CB PRO A 22 5.414 14.584 3.392 1.00 55.12 C ATOM 393 CG PRO A 22 6.190 13.414 2.898 1.00 63.53 C ATOM 394 CD PRO A 22 5.233 12.599 2.072 1.00 41.23 C ATOM 0 HA PRO A 22 3.459 15.277 2.631 1.00 1.13 H new ATOM 0 HB2 PRO A 22 6.064 15.438 3.584 1.00 55.12 H new ATOM 0 HB3 PRO A 22 4.904 14.354 4.328 1.00 55.12 H new ATOM 0 HG2 PRO A 22 7.044 13.736 2.301 1.00 63.53 H new ATOM 0 HG3 PRO A 22 6.584 12.829 3.729 1.00 63.53 H new ATOM 0 HD2 PRO A 22 5.739 12.103 1.243 1.00 41.23 H new ATOM 0 HD3 PRO A 22 4.753 11.820 2.664 1.00 41.23 H new ATOM 402 N LYS A 23 5.333 15.569 0.137 1.00 63.23 N ATOM 403 CA LYS A 23 5.871 16.504 -0.845 1.00 33.34 C ATOM 404 C LYS A 23 4.747 17.197 -1.609 1.00 24.54 C ATOM 405 O LYS A 23 4.598 18.418 -1.540 1.00 22.32 O ATOM 406 CB LYS A 23 6.792 15.773 -1.824 1.00 24.35 C ATOM 407 CG LYS A 23 8.196 16.350 -1.885 1.00 13.43 C ATOM 408 CD LYS A 23 9.167 15.384 -2.543 1.00 50.24 C ATOM 409 CE LYS A 23 9.109 15.483 -4.060 1.00 44.23 C ATOM 410 NZ LYS A 23 9.976 16.578 -4.579 1.00 11.54 N ATOM 0 H LYS A 23 5.274 14.604 -0.188 1.00 63.23 H new ATOM 0 HA LYS A 23 6.445 17.262 -0.312 1.00 33.34 H new ATOM 0 HB2 LYS A 23 6.852 14.723 -1.538 1.00 24.35 H new ATOM 0 HB3 LYS A 23 6.350 15.808 -2.820 1.00 24.35 H new ATOM 0 HG2 LYS A 23 8.181 17.288 -2.441 1.00 13.43 H new ATOM 0 HG3 LYS A 23 8.539 16.582 -0.877 1.00 13.43 H new ATOM 0 HD2 LYS A 23 10.180 15.596 -2.202 1.00 50.24 H new ATOM 0 HD3 LYS A 23 8.933 14.365 -2.235 1.00 50.24 H new ATOM 0 HE2 LYS A 23 9.421 14.535 -4.498 1.00 44.23 H new ATOM 0 HE3 LYS A 23 8.079 15.656 -4.373 1.00 44.23 H new ATOM 0 HZ1 LYS A 23 9.908 16.612 -5.616 1.00 11.54 H new ATOM 0 HZ2 LYS A 23 9.663 17.487 -4.181 1.00 11.54 H new ATOM 0 HZ3 LYS A 23 10.963 16.400 -4.302 1.00 11.54 H new ATOM 424 N CYS A 24 3.959 16.411 -2.335 1.00 4.44 N ATOM 425 CA CYS A 24 2.848 16.951 -3.110 1.00 63.52 C ATOM 426 C CYS A 24 1.533 16.801 -2.353 1.00 41.13 C ATOM 427 O CYS A 24 0.662 17.667 -2.424 1.00 41.22 O ATOM 428 CB CYS A 24 2.754 16.244 -4.464 1.00 0.03 C ATOM 429 SG CYS A 24 2.426 14.470 -4.349 1.00 12.44 S ATOM 0 H CYS A 24 4.069 15.399 -2.403 1.00 4.44 H new ATOM 0 HA CYS A 24 3.033 18.013 -3.273 1.00 63.52 H new ATOM 0 HB2 CYS A 24 1.964 16.711 -5.052 1.00 0.03 H new ATOM 0 HB3 CYS A 24 3.687 16.396 -5.007 1.00 0.03 H new ATOM 0 HG CYS A 24 3.305 13.916 -3.567 1.00 12.44 H new ATOM 434 N GLY A 25 1.395 15.695 -1.628 1.00 64.25 N ATOM 435 CA GLY A 25 0.182 15.451 -0.870 1.00 21.31 C ATOM 436 C GLY A 25 -0.702 14.400 -1.511 1.00 71.22 C ATOM 437 O GLY A 25 -1.922 14.432 -1.362 1.00 40.31 O ATOM 0 H GLY A 25 2.102 14.964 -1.552 1.00 64.25 H new ATOM 0 HA2 GLY A 25 0.446 15.133 0.139 1.00 21.31 H new ATOM 0 HA3 GLY A 25 -0.377 16.382 -0.775 1.00 21.31 H new ATOM 441 N GLU A 26 -0.083 13.467 -2.228 1.00 15.02 N ATOM 442 CA GLU A 26 -0.824 12.403 -2.896 1.00 75.11 C ATOM 443 C GLU A 26 -0.543 11.052 -2.245 1.00 64.32 C ATOM 444 O GLU A 26 0.596 10.745 -1.892 1.00 32.31 O ATOM 445 CB GLU A 26 -0.458 12.351 -4.381 1.00 62.40 C ATOM 446 CG GLU A 26 -0.997 11.126 -5.099 1.00 33.20 C ATOM 447 CD GLU A 26 -2.466 10.882 -4.813 1.00 11.22 C ATOM 448 OE1 GLU A 26 -3.223 11.871 -4.716 1.00 1.45 O ATOM 449 OE2 GLU A 26 -2.859 9.704 -4.687 1.00 22.42 O ATOM 0 H GLU A 26 0.927 13.426 -2.361 1.00 15.02 H new ATOM 0 HA GLU A 26 -1.888 12.620 -2.798 1.00 75.11 H new ATOM 0 HB2 GLU A 26 -0.839 13.246 -4.872 1.00 62.40 H new ATOM 0 HB3 GLU A 26 0.627 12.371 -4.480 1.00 62.40 H new ATOM 0 HG2 GLU A 26 -0.855 11.247 -6.173 1.00 33.20 H new ATOM 0 HG3 GLU A 26 -0.422 10.250 -4.798 1.00 33.20 H new ATOM 456 N LYS A 27 -1.589 10.249 -2.087 1.00 32.43 N ATOM 457 CA LYS A 27 -1.458 8.930 -1.479 1.00 4.25 C ATOM 458 C LYS A 27 -0.322 8.143 -2.125 1.00 53.33 C ATOM 459 O LYS A 27 -0.096 8.238 -3.332 1.00 65.45 O ATOM 460 CB LYS A 27 -2.769 8.152 -1.609 1.00 14.31 C ATOM 461 CG LYS A 27 -3.982 8.918 -1.110 1.00 32.22 C ATOM 462 CD LYS A 27 -4.959 8.006 -0.385 1.00 42.25 C ATOM 463 CE LYS A 27 -5.610 7.016 -1.340 1.00 4.53 C ATOM 464 NZ LYS A 27 -6.872 6.457 -0.782 1.00 31.21 N ATOM 0 H LYS A 27 -2.539 10.489 -2.372 1.00 32.43 H new ATOM 0 HA LYS A 27 -1.227 9.067 -0.423 1.00 4.25 H new ATOM 0 HB2 LYS A 27 -2.922 7.887 -2.655 1.00 14.31 H new ATOM 0 HB3 LYS A 27 -2.685 7.219 -1.052 1.00 14.31 H new ATOM 0 HG2 LYS A 27 -3.660 9.714 -0.439 1.00 32.22 H new ATOM 0 HG3 LYS A 27 -4.484 9.395 -1.952 1.00 32.22 H new ATOM 0 HD2 LYS A 27 -4.436 7.464 0.403 1.00 42.25 H new ATOM 0 HD3 LYS A 27 -5.729 8.607 0.099 1.00 42.25 H new ATOM 0 HE2 LYS A 27 -5.820 7.510 -2.289 1.00 4.53 H new ATOM 0 HE3 LYS A 27 -4.915 6.204 -1.551 1.00 4.53 H new ATOM 0 HZ1 LYS A 27 -7.285 5.787 -1.462 1.00 31.21 H new ATOM 0 HZ2 LYS A 27 -6.668 5.963 0.110 1.00 31.21 H new ATOM 0 HZ3 LYS A 27 -7.545 7.230 -0.604 1.00 31.21 H new ATOM 478 N THR A 28 0.389 7.365 -1.316 1.00 1.05 N ATOM 479 CA THR A 28 1.501 6.562 -1.809 1.00 2.34 C ATOM 480 C THR A 28 1.049 5.145 -2.144 1.00 12.21 C ATOM 481 O THR A 28 0.041 4.665 -1.626 1.00 61.01 O ATOM 482 CB THR A 28 2.644 6.494 -0.780 1.00 3.11 C ATOM 483 OG1 THR A 28 2.110 6.508 0.549 1.00 42.22 O ATOM 484 CG2 THR A 28 3.603 7.661 -0.958 1.00 41.34 C ATOM 0 H THR A 28 0.214 7.274 -0.315 1.00 1.05 H new ATOM 0 HA THR A 28 1.865 7.048 -2.714 1.00 2.34 H new ATOM 0 HB THR A 28 3.192 5.566 -0.941 1.00 3.11 H new ATOM 0 HG1 THR A 28 2.809 6.781 1.179 1.00 42.22 H new ATOM 0 HG21 THR A 28 4.402 7.591 -0.220 1.00 41.34 H new ATOM 0 HG22 THR A 28 4.031 7.631 -1.960 1.00 41.34 H new ATOM 0 HG23 THR A 28 3.064 8.599 -0.822 1.00 41.34 H new ATOM 492 N VAL A 29 1.802 4.480 -3.014 1.00 31.13 N ATOM 493 CA VAL A 29 1.479 3.116 -3.417 1.00 22.10 C ATOM 494 C VAL A 29 2.707 2.214 -3.339 1.00 41.25 C ATOM 495 O VAL A 29 3.832 2.661 -3.567 1.00 12.24 O ATOM 496 CB VAL A 29 0.916 3.072 -4.850 1.00 15.30 C ATOM 497 CG1 VAL A 29 -0.230 4.062 -5.002 1.00 74.34 C ATOM 498 CG2 VAL A 29 2.013 3.355 -5.863 1.00 42.13 C ATOM 0 H VAL A 29 2.639 4.863 -3.453 1.00 31.13 H new ATOM 0 HA VAL A 29 0.720 2.754 -2.724 1.00 22.10 H new ATOM 0 HB VAL A 29 0.529 2.071 -5.040 1.00 15.30 H new ATOM 0 HG11 VAL A 29 -0.616 4.018 -6.020 1.00 74.34 H new ATOM 0 HG12 VAL A 29 -1.025 3.808 -4.301 1.00 74.34 H new ATOM 0 HG13 VAL A 29 0.130 5.070 -4.794 1.00 74.34 H new ATOM 0 HG21 VAL A 29 1.597 3.320 -6.870 1.00 42.13 H new ATOM 0 HG22 VAL A 29 2.432 4.344 -5.678 1.00 42.13 H new ATOM 0 HG23 VAL A 29 2.798 2.605 -5.769 1.00 42.13 H new ATOM 508 N ILE A 30 2.483 0.945 -3.017 1.00 1.21 N ATOM 509 CA ILE A 30 3.571 -0.018 -2.910 1.00 70.31 C ATOM 510 C ILE A 30 4.243 -0.241 -4.260 1.00 54.25 C ATOM 511 O ILE A 30 3.652 -0.780 -5.196 1.00 14.44 O ATOM 512 CB ILE A 30 3.073 -1.372 -2.369 1.00 53.03 C ATOM 513 CG1 ILE A 30 2.806 -1.277 -0.866 1.00 23.14 C ATOM 514 CG2 ILE A 30 4.088 -2.466 -2.664 1.00 75.34 C ATOM 515 CD1 ILE A 30 1.614 -0.414 -0.516 1.00 70.13 C ATOM 0 H ILE A 30 1.558 0.560 -2.826 1.00 1.21 H new ATOM 0 HA ILE A 30 4.295 0.401 -2.211 1.00 70.31 H new ATOM 0 HB ILE A 30 2.139 -1.626 -2.870 1.00 53.03 H new ATOM 0 HG12 ILE A 30 2.647 -2.280 -0.470 1.00 23.14 H new ATOM 0 HG13 ILE A 30 3.692 -0.876 -0.373 1.00 23.14 H new ATOM 0 HG21 ILE A 30 3.722 -3.416 -2.276 1.00 75.34 H new ATOM 0 HG22 ILE A 30 4.234 -2.546 -3.741 1.00 75.34 H new ATOM 0 HG23 ILE A 30 5.037 -2.220 -2.187 1.00 75.34 H new ATOM 0 HD11 ILE A 30 1.485 -0.393 0.566 1.00 70.13 H new ATOM 0 HD12 ILE A 30 1.779 0.600 -0.882 1.00 70.13 H new ATOM 0 HD13 ILE A 30 0.718 -0.826 -0.980 1.00 70.13 H new ATOM 527 N PRO A 31 5.511 0.184 -4.367 1.00 71.23 N ATOM 528 CA PRO A 31 6.293 0.040 -5.599 1.00 23.41 C ATOM 529 C PRO A 31 6.651 -1.413 -5.892 1.00 62.22 C ATOM 530 O PRO A 31 7.375 -2.051 -5.129 1.00 4.04 O ATOM 531 CB PRO A 31 7.557 0.855 -5.313 1.00 41.13 C ATOM 532 CG PRO A 31 7.685 0.850 -3.829 1.00 74.41 C ATOM 533 CD PRO A 31 6.280 0.836 -3.293 1.00 32.43 C ATOM 0 HA PRO A 31 5.740 0.378 -6.475 1.00 23.41 H new ATOM 0 HB2 PRO A 31 8.431 0.409 -5.787 1.00 41.13 H new ATOM 0 HB3 PRO A 31 7.469 1.871 -5.699 1.00 41.13 H new ATOM 0 HG2 PRO A 31 8.242 -0.023 -3.488 1.00 74.41 H new ATOM 0 HG3 PRO A 31 8.227 1.729 -3.481 1.00 74.41 H new ATOM 0 HD2 PRO A 31 6.213 0.281 -2.357 1.00 32.43 H new ATOM 0 HD3 PRO A 31 5.916 1.844 -3.093 1.00 32.43 H new ATOM 714 N TRP A 42 0.551 -11.641 -23.703 1.00 25.10 N ATOM 715 CA TRP A 42 -0.625 -10.945 -23.195 1.00 61.44 C ATOM 716 C TRP A 42 -0.247 -9.982 -22.076 1.00 1.40 C ATOM 717 O TRP A 42 -1.093 -9.580 -21.278 1.00 51.22 O ATOM 718 CB TRP A 42 -1.660 -11.951 -22.692 1.00 13.05 C ATOM 719 CG TRP A 42 -2.569 -12.459 -23.770 1.00 33.35 C ATOM 720 CD1 TRP A 42 -2.237 -12.711 -25.070 1.00 54.15 C ATOM 721 CD2 TRP A 42 -3.960 -12.774 -23.641 1.00 32.25 C ATOM 722 NE1 TRP A 42 -3.337 -13.164 -25.757 1.00 71.42 N ATOM 723 CE2 TRP A 42 -4.406 -13.213 -24.903 1.00 54.43 C ATOM 724 CE3 TRP A 42 -4.870 -12.731 -22.582 1.00 34.13 C ATOM 725 CZ2 TRP A 42 -5.723 -13.603 -25.132 1.00 10.43 C ATOM 726 CZ3 TRP A 42 -6.177 -13.119 -22.811 1.00 4.21 C ATOM 727 CH2 TRP A 42 -6.594 -13.551 -24.077 1.00 42.20 C ATOM 0 HA TRP A 42 -1.057 -10.369 -24.013 1.00 61.44 H new ATOM 0 HB2 TRP A 42 -1.143 -12.795 -22.235 1.00 13.05 H new ATOM 0 HB3 TRP A 42 -2.260 -11.484 -21.911 1.00 13.05 H new ATOM 0 HD1 TRP A 42 -1.254 -12.574 -25.496 1.00 54.15 H new ATOM 0 HE1 TRP A 42 -3.355 -13.422 -26.744 1.00 71.42 H new ATOM 0 HE3 TRP A 42 -4.558 -12.401 -21.602 1.00 34.13 H new ATOM 0 HZ2 TRP A 42 -6.046 -13.935 -26.108 1.00 10.43 H new ATOM 0 HZ3 TRP A 42 -6.889 -13.089 -22.000 1.00 4.21 H new ATOM 0 HH2 TRP A 42 -7.622 -13.849 -24.223 1.00 42.20 H new ATOM 738 N GLY A 43 1.029 -9.613 -22.023 1.00 24.51 N ATOM 739 CA GLY A 43 1.496 -8.701 -20.996 1.00 45.40 C ATOM 740 C GLY A 43 0.797 -7.356 -21.055 1.00 64.12 C ATOM 741 O GLY A 43 0.639 -6.685 -20.035 1.00 25.11 O ATOM 0 H GLY A 43 1.748 -9.930 -22.674 1.00 24.51 H new ATOM 0 HA2 GLY A 43 1.334 -9.149 -20.015 1.00 45.40 H new ATOM 0 HA3 GLY A 43 2.570 -8.554 -21.106 1.00 45.40 H new ATOM 745 N LYS A 44 0.378 -6.961 -22.252 1.00 14.33 N ATOM 746 CA LYS A 44 -0.309 -5.688 -22.441 1.00 63.33 C ATOM 747 C LYS A 44 -1.800 -5.827 -22.156 1.00 52.10 C ATOM 748 O LYS A 44 -2.460 -4.861 -21.772 1.00 51.21 O ATOM 749 CB LYS A 44 -0.096 -5.179 -23.869 1.00 14.21 C ATOM 750 CG LYS A 44 1.366 -5.022 -24.248 1.00 75.33 C ATOM 751 CD LYS A 44 2.017 -3.875 -23.495 1.00 52.03 C ATOM 752 CE LYS A 44 3.239 -3.346 -24.232 1.00 14.23 C ATOM 753 NZ LYS A 44 4.468 -4.113 -23.887 1.00 65.10 N ATOM 0 H LYS A 44 0.502 -7.504 -23.107 1.00 14.33 H new ATOM 0 HA LYS A 44 0.111 -4.968 -21.738 1.00 63.33 H new ATOM 0 HB2 LYS A 44 -0.571 -5.869 -24.566 1.00 14.21 H new ATOM 0 HB3 LYS A 44 -0.597 -4.217 -23.981 1.00 14.21 H new ATOM 0 HG2 LYS A 44 1.900 -5.948 -24.034 1.00 75.33 H new ATOM 0 HG3 LYS A 44 1.448 -4.847 -25.321 1.00 75.33 H new ATOM 0 HD2 LYS A 44 1.295 -3.070 -23.361 1.00 52.03 H new ATOM 0 HD3 LYS A 44 2.308 -4.211 -22.500 1.00 52.03 H new ATOM 0 HE2 LYS A 44 3.067 -3.400 -25.307 1.00 14.23 H new ATOM 0 HE3 LYS A 44 3.385 -2.295 -23.985 1.00 14.23 H new ATOM 0 HZ1 LYS A 44 5.279 -3.723 -24.409 1.00 65.10 H new ATOM 0 HZ2 LYS A 44 4.647 -4.041 -22.865 1.00 65.10 H new ATOM 0 HZ3 LYS A 44 4.338 -5.112 -24.146 1.00 65.10 H new ATOM 767 N TYR A 45 -2.324 -7.032 -22.343 1.00 34.10 N ATOM 768 CA TYR A 45 -3.739 -7.297 -22.106 1.00 3.30 C ATOM 769 C TYR A 45 -4.061 -7.239 -20.616 1.00 33.44 C ATOM 770 O TYR A 45 -5.167 -6.866 -20.223 1.00 24.23 O ATOM 771 CB TYR A 45 -4.126 -8.663 -22.671 1.00 22.52 C ATOM 772 CG TYR A 45 -5.604 -8.966 -22.567 1.00 41.04 C ATOM 773 CD1 TYR A 45 -6.133 -9.558 -21.427 1.00 32.24 C ATOM 774 CD2 TYR A 45 -6.470 -8.661 -23.608 1.00 53.44 C ATOM 775 CE1 TYR A 45 -7.483 -9.837 -21.327 1.00 62.21 C ATOM 776 CE2 TYR A 45 -7.821 -8.933 -23.518 1.00 31.25 C ATOM 777 CZ TYR A 45 -8.323 -9.522 -22.375 1.00 2.01 C ATOM 778 OH TYR A 45 -9.667 -9.797 -22.281 1.00 13.13 O ATOM 0 H TYR A 45 -1.791 -7.842 -22.658 1.00 34.10 H new ATOM 0 HA TYR A 45 -4.317 -6.526 -22.615 1.00 3.30 H new ATOM 0 HB2 TYR A 45 -3.827 -8.712 -23.718 1.00 22.52 H new ATOM 0 HB3 TYR A 45 -3.567 -9.436 -22.144 1.00 22.52 H new ATOM 0 HD1 TYR A 45 -5.478 -9.805 -20.605 1.00 32.24 H new ATOM 0 HD2 TYR A 45 -6.080 -8.203 -24.505 1.00 53.44 H new ATOM 0 HE1 TYR A 45 -7.878 -10.299 -20.434 1.00 62.21 H new ATOM 0 HE2 TYR A 45 -8.481 -8.686 -24.337 1.00 31.25 H new ATOM 0 HH TYR A 45 -10.117 -9.512 -23.103 1.00 13.13 H new ATOM 788 N ARG A 46 -3.087 -7.611 -19.792 1.00 32.02 N ATOM 789 CA ARG A 46 -3.266 -7.604 -18.345 1.00 61.23 C ATOM 790 C ARG A 46 -3.579 -6.197 -17.843 1.00 25.12 C ATOM 791 O ARG A 46 -4.359 -6.020 -16.908 1.00 74.22 O ATOM 792 CB ARG A 46 -2.011 -8.137 -17.652 1.00 5.11 C ATOM 793 CG ARG A 46 -2.262 -8.637 -16.239 1.00 2.13 C ATOM 794 CD ARG A 46 -2.556 -10.129 -16.219 1.00 21.21 C ATOM 795 NE ARG A 46 -2.617 -10.657 -14.859 1.00 5.33 N ATOM 796 CZ ARG A 46 -3.640 -10.452 -14.037 1.00 31.45 C ATOM 797 NH1 ARG A 46 -4.682 -9.735 -14.434 1.00 71.53 N ATOM 798 NH2 ARG A 46 -3.624 -10.966 -12.813 1.00 64.33 N ATOM 0 H ARG A 46 -2.166 -7.921 -20.102 1.00 32.02 H new ATOM 0 HA ARG A 46 -4.108 -8.253 -18.105 1.00 61.23 H new ATOM 0 HB2 ARG A 46 -1.595 -8.950 -18.247 1.00 5.11 H new ATOM 0 HB3 ARG A 46 -1.260 -7.347 -17.621 1.00 5.11 H new ATOM 0 HG2 ARG A 46 -1.391 -8.429 -15.618 1.00 2.13 H new ATOM 0 HG3 ARG A 46 -3.101 -8.094 -15.804 1.00 2.13 H new ATOM 0 HD2 ARG A 46 -3.503 -10.319 -16.724 1.00 21.21 H new ATOM 0 HD3 ARG A 46 -1.785 -10.658 -16.779 1.00 21.21 H new ATOM 0 HE ARG A 46 -1.831 -11.213 -14.522 1.00 5.33 H new ATOM 0 HH11 ARG A 46 -4.700 -9.339 -15.374 1.00 71.53 H new ATOM 0 HH12 ARG A 46 -5.466 -9.580 -13.800 1.00 71.53 H new ATOM 0 HH21 ARG A 46 -2.825 -11.519 -12.503 1.00 64.33 H new ATOM 0 HH22 ARG A 46 -4.410 -10.808 -12.183 1.00 64.33 H new ATOM 812 N ARG A 47 -2.963 -5.200 -18.471 1.00 21.54 N ATOM 813 CA ARG A 47 -3.174 -3.810 -18.087 1.00 3.50 C ATOM 814 C ARG A 47 -4.626 -3.399 -18.307 1.00 55.14 C ATOM 815 O ARG A 47 -5.155 -2.546 -17.595 1.00 14.01 O ATOM 816 CB ARG A 47 -2.246 -2.892 -18.885 1.00 42.34 C ATOM 817 CG ARG A 47 -1.435 -1.943 -18.018 1.00 71.43 C ATOM 818 CD ARG A 47 -1.015 -0.702 -18.792 1.00 15.32 C ATOM 819 NE ARG A 47 0.405 -0.410 -18.629 1.00 45.13 N ATOM 820 CZ ARG A 47 1.373 -1.153 -19.153 1.00 62.23 C ATOM 821 NH1 ARG A 47 1.074 -2.227 -19.870 1.00 23.30 N ATOM 822 NH2 ARG A 47 2.644 -0.822 -18.961 1.00 65.42 N ATOM 0 H ARG A 47 -2.314 -5.330 -19.247 1.00 21.54 H new ATOM 0 HA ARG A 47 -2.945 -3.714 -17.026 1.00 3.50 H new ATOM 0 HB2 ARG A 47 -1.564 -3.504 -19.476 1.00 42.34 H new ATOM 0 HB3 ARG A 47 -2.842 -2.309 -19.588 1.00 42.34 H new ATOM 0 HG2 ARG A 47 -2.024 -1.649 -17.149 1.00 71.43 H new ATOM 0 HG3 ARG A 47 -0.549 -2.457 -17.644 1.00 71.43 H new ATOM 0 HD2 ARG A 47 -1.237 -0.842 -19.850 1.00 15.32 H new ATOM 0 HD3 ARG A 47 -1.602 0.152 -18.454 1.00 15.32 H new ATOM 0 HE ARG A 47 0.669 0.410 -18.083 1.00 45.13 H new ATOM 0 HH11 ARG A 47 0.099 -2.484 -20.020 1.00 23.30 H new ATOM 0 HH12 ARG A 47 1.819 -2.796 -20.271 1.00 23.30 H new ATOM 0 HH21 ARG A 47 2.878 0.004 -18.410 1.00 65.42 H new ATOM 0 HH22 ARG A 47 3.386 -1.394 -19.364 1.00 65.42 H new ATOM 836 N MET A 48 -5.265 -4.011 -19.299 1.00 32.24 N ATOM 837 CA MET A 48 -6.657 -3.710 -19.612 1.00 3.12 C ATOM 838 C MET A 48 -7.601 -4.485 -18.698 1.00 2.13 C ATOM 839 O MET A 48 -8.676 -4.001 -18.344 1.00 54.41 O ATOM 840 CB MET A 48 -6.956 -4.044 -21.075 1.00 35.34 C ATOM 841 CG MET A 48 -8.030 -3.163 -21.692 1.00 13.24 C ATOM 842 SD MET A 48 -7.363 -1.641 -22.390 1.00 3.44 S ATOM 843 CE MET A 48 -7.396 -0.567 -20.956 1.00 3.04 C ATOM 0 H MET A 48 -4.841 -4.718 -19.900 1.00 32.24 H new ATOM 0 HA MET A 48 -6.817 -2.644 -19.449 1.00 3.12 H new ATOM 0 HB2 MET A 48 -6.039 -3.946 -21.656 1.00 35.34 H new ATOM 0 HB3 MET A 48 -7.268 -5.086 -21.145 1.00 35.34 H new ATOM 0 HG2 MET A 48 -8.547 -3.720 -22.473 1.00 13.24 H new ATOM 0 HG3 MET A 48 -8.772 -2.915 -20.933 1.00 13.24 H new ATOM 0 HE1 MET A 48 -7.592 0.457 -21.273 1.00 3.04 H new ATOM 0 HE2 MET A 48 -8.182 -0.893 -20.275 1.00 3.04 H new ATOM 0 HE3 MET A 48 -6.433 -0.611 -20.446 1.00 3.04 H new ATOM 853 N LEU A 49 -7.192 -5.691 -18.319 1.00 10.14 N ATOM 854 CA LEU A 49 -8.001 -6.533 -17.445 1.00 70.22 C ATOM 855 C LEU A 49 -8.255 -5.846 -16.108 1.00 12.33 C ATOM 856 O LEU A 49 -9.278 -6.078 -15.462 1.00 1.23 O ATOM 857 CB LEU A 49 -7.308 -7.879 -17.216 1.00 54.32 C ATOM 858 CG LEU A 49 -8.231 -9.082 -17.018 1.00 64.41 C ATOM 859 CD1 LEU A 49 -7.450 -10.380 -17.158 1.00 73.03 C ATOM 860 CD2 LEU A 49 -8.914 -9.013 -15.661 1.00 11.33 C ATOM 0 H LEU A 49 -6.305 -6.107 -18.603 1.00 10.14 H new ATOM 0 HA LEU A 49 -8.961 -6.703 -17.933 1.00 70.22 H new ATOM 0 HB2 LEU A 49 -6.659 -8.081 -18.068 1.00 54.32 H new ATOM 0 HB3 LEU A 49 -6.666 -7.790 -16.340 1.00 54.32 H new ATOM 0 HG LEU A 49 -9.000 -9.058 -17.790 1.00 64.41 H new ATOM 0 HD11 LEU A 49 -8.122 -11.226 -17.014 1.00 73.03 H new ATOM 0 HD12 LEU A 49 -7.008 -10.433 -18.153 1.00 73.03 H new ATOM 0 HD13 LEU A 49 -6.660 -10.412 -16.407 1.00 73.03 H new ATOM 0 HD21 LEU A 49 -9.567 -9.877 -15.538 1.00 11.33 H new ATOM 0 HD22 LEU A 49 -8.160 -9.013 -14.874 1.00 11.33 H new ATOM 0 HD23 LEU A 49 -9.505 -8.100 -15.597 1.00 11.33 H new