USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 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= -0.0414 USER MOD Set 1.2: A 12 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 21 CYS SG : rot 158:sc= 0.309 USER MOD Set 1.4: A 24 CYS SG : rot -52:sc= 0.0335 USER MOD Single : A 7 LYS NZ :NH3+ 135:sc= -0.789 (180deg=-3.89!) USER MOD Single : A 8 LYS NZ :NH3+ -108:sc= -0.599 (180deg=-3.01!) 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= -0.277 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+ -157:sc= -0.0359 (180deg=-0.325) USER MOD Single : A 28 THR OG1 : rot 180:sc= -2.7 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 -130:sc= -0.352 (180deg=-1.16) USER MOD ----------------------------------------------------------------- ATOM 142 N LYS A 7 5.598 2.222 1.359 1.00 52.21 N ATOM 143 CA LYS A 7 5.168 2.429 -0.019 1.00 10.21 C ATOM 144 C LYS A 7 5.898 3.613 -0.645 1.00 4.13 C ATOM 145 O LYS A 7 6.704 4.275 0.010 1.00 51.42 O ATOM 146 CB LYS A 7 3.656 2.662 -0.074 1.00 4.13 C ATOM 147 CG LYS A 7 3.124 3.476 1.093 1.00 73.21 C ATOM 148 CD LYS A 7 2.581 2.581 2.195 1.00 3.41 C ATOM 149 CE LYS A 7 1.326 1.847 1.750 1.00 52.30 C ATOM 150 NZ LYS A 7 0.508 1.394 2.909 1.00 52.30 N ATOM 0 HA LYS A 7 5.412 1.532 -0.588 1.00 10.21 H new ATOM 0 HB2 LYS A 7 3.409 3.172 -1.005 1.00 4.13 H new ATOM 0 HB3 LYS A 7 3.149 1.698 -0.095 1.00 4.13 H new ATOM 0 HG2 LYS A 7 3.920 4.104 1.492 1.00 73.21 H new ATOM 0 HG3 LYS A 7 2.336 4.143 0.743 1.00 73.21 H new ATOM 0 HD2 LYS A 7 3.343 1.858 2.486 1.00 3.41 H new ATOM 0 HD3 LYS A 7 2.359 3.182 3.077 1.00 3.41 H new ATOM 0 HE2 LYS A 7 0.727 2.502 1.117 1.00 52.30 H new ATOM 0 HE3 LYS A 7 1.605 0.985 1.144 1.00 52.30 H new ATOM 0 HZ1 LYS A 7 -0.494 1.612 2.734 1.00 52.30 H new ATOM 0 HZ2 LYS A 7 0.622 0.368 3.034 1.00 52.30 H new ATOM 0 HZ3 LYS A 7 0.824 1.885 3.770 1.00 52.30 H new ATOM 164 N LYS A 8 5.611 3.875 -1.915 1.00 41.22 N ATOM 165 CA LYS A 8 6.238 4.981 -2.629 1.00 70.05 C ATOM 166 C LYS A 8 5.207 5.757 -3.444 1.00 25.33 C ATOM 167 O LYS A 8 4.252 5.180 -3.964 1.00 61.34 O ATOM 168 CB LYS A 8 7.343 4.459 -3.550 1.00 42.04 C ATOM 169 CG LYS A 8 8.242 5.552 -4.101 1.00 44.15 C ATOM 170 CD LYS A 8 8.991 5.087 -5.340 1.00 15.24 C ATOM 171 CE LYS A 8 8.056 4.933 -6.530 1.00 64.30 C ATOM 172 NZ LYS A 8 8.388 3.730 -7.343 1.00 45.12 N ATOM 0 H LYS A 8 4.948 3.336 -2.472 1.00 41.22 H new ATOM 0 HA LYS A 8 6.675 5.655 -1.892 1.00 70.05 H new ATOM 0 HB2 LYS A 8 7.953 3.741 -3.002 1.00 42.04 H new ATOM 0 HB3 LYS A 8 6.888 3.921 -4.381 1.00 42.04 H new ATOM 0 HG2 LYS A 8 7.642 6.429 -4.345 1.00 44.15 H new ATOM 0 HG3 LYS A 8 8.956 5.857 -3.336 1.00 44.15 H new ATOM 0 HD2 LYS A 8 9.776 5.803 -5.583 1.00 15.24 H new ATOM 0 HD3 LYS A 8 9.481 4.135 -5.135 1.00 15.24 H new ATOM 0 HE2 LYS A 8 7.027 4.860 -6.177 1.00 64.30 H new ATOM 0 HE3 LYS A 8 8.116 5.823 -7.157 1.00 64.30 H new ATOM 0 HZ1 LYS A 8 8.817 4.027 -8.243 1.00 45.12 H new ATOM 0 HZ2 LYS A 8 9.059 3.132 -6.820 1.00 45.12 H new ATOM 0 HZ3 LYS A 8 7.520 3.190 -7.535 1.00 45.12 H new ATOM 186 N CYS A 9 5.408 7.065 -3.550 1.00 42.44 N ATOM 187 CA CYS A 9 4.496 7.920 -4.302 1.00 62.05 C ATOM 188 C CYS A 9 4.649 7.691 -5.803 1.00 4.44 C ATOM 189 O CYS A 9 5.709 7.923 -6.386 1.00 14.51 O ATOM 190 CB CYS A 9 4.751 9.391 -3.970 1.00 22.33 C ATOM 191 SG CYS A 9 3.579 10.535 -4.736 1.00 23.13 S ATOM 0 H CYS A 9 6.194 7.557 -3.125 1.00 42.44 H new ATOM 0 HA CYS A 9 3.477 7.662 -4.015 1.00 62.05 H new ATOM 0 HB2 CYS A 9 4.714 9.520 -2.888 1.00 22.33 H new ATOM 0 HB3 CYS A 9 5.760 9.654 -4.288 1.00 22.33 H new ATOM 0 HG CYS A 9 2.565 10.714 -3.942 1.00 23.13 H new ATOM 196 N PRO A 10 3.568 7.224 -6.444 1.00 20.44 N ATOM 197 CA PRO A 10 3.558 6.952 -7.884 1.00 75.01 C ATOM 198 C PRO A 10 3.619 8.229 -8.715 1.00 71.13 C ATOM 199 O PRO A 10 3.720 8.180 -9.941 1.00 40.03 O ATOM 200 CB PRO A 10 2.222 6.237 -8.100 1.00 74.25 C ATOM 201 CG PRO A 10 1.355 6.707 -6.983 1.00 62.53 C ATOM 202 CD PRO A 10 2.272 6.924 -5.812 1.00 1.44 C ATOM 0 HA PRO A 10 4.425 6.369 -8.195 1.00 75.01 H new ATOM 0 HB2 PRO A 10 1.790 6.489 -9.069 1.00 74.25 H new ATOM 0 HB3 PRO A 10 2.344 5.154 -8.077 1.00 74.25 H new ATOM 0 HG2 PRO A 10 0.839 7.629 -7.251 1.00 62.53 H new ATOM 0 HG3 PRO A 10 0.588 5.969 -6.747 1.00 62.53 H new ATOM 0 HD2 PRO A 10 1.932 7.746 -5.183 1.00 1.44 H new ATOM 0 HD3 PRO A 10 2.330 6.040 -5.177 1.00 1.44 H new ATOM 210 N LYS A 11 3.558 9.372 -8.041 1.00 34.04 N ATOM 211 CA LYS A 11 3.608 10.663 -8.716 1.00 10.20 C ATOM 212 C LYS A 11 5.026 11.226 -8.709 1.00 14.13 C ATOM 213 O LYS A 11 5.506 11.736 -9.721 1.00 41.45 O ATOM 214 CB LYS A 11 2.652 11.651 -8.044 1.00 1.25 C ATOM 215 CG LYS A 11 1.473 12.046 -8.916 1.00 11.04 C ATOM 216 CD LYS A 11 0.464 10.916 -9.034 1.00 11.10 C ATOM 217 CE LYS A 11 0.276 10.485 -10.481 1.00 4.53 C ATOM 218 NZ LYS A 11 -0.654 9.329 -10.599 1.00 22.30 N ATOM 0 H LYS A 11 3.474 9.430 -7.026 1.00 34.04 H new ATOM 0 HA LYS A 11 3.299 10.516 -9.751 1.00 10.20 H new ATOM 0 HB2 LYS A 11 2.278 11.210 -7.120 1.00 1.25 H new ATOM 0 HB3 LYS A 11 3.206 12.548 -7.768 1.00 1.25 H new ATOM 0 HG2 LYS A 11 0.987 12.927 -8.496 1.00 11.04 H new ATOM 0 HG3 LYS A 11 1.829 12.322 -9.908 1.00 11.04 H new ATOM 0 HD2 LYS A 11 0.798 10.065 -8.440 1.00 11.10 H new ATOM 0 HD3 LYS A 11 -0.493 11.237 -8.622 1.00 11.10 H new ATOM 0 HE2 LYS A 11 -0.110 11.322 -11.062 1.00 4.53 H new ATOM 0 HE3 LYS A 11 1.242 10.219 -10.909 1.00 4.53 H new ATOM 0 HZ1 LYS A 11 -0.755 9.066 -11.600 1.00 22.30 H new ATOM 0 HZ2 LYS A 11 -0.273 8.521 -10.066 1.00 22.30 H new ATOM 0 HZ3 LYS A 11 -1.584 9.591 -10.214 1.00 22.30 H new ATOM 232 N CYS A 12 5.690 11.129 -7.563 1.00 31.25 N ATOM 233 CA CYS A 12 7.053 11.628 -7.424 1.00 65.13 C ATOM 234 C CYS A 12 8.045 10.475 -7.302 1.00 14.23 C ATOM 235 O CYS A 12 8.985 10.365 -8.087 1.00 40.32 O ATOM 236 CB CYS A 12 7.163 12.542 -6.203 1.00 53.43 C ATOM 237 SG CYS A 12 5.777 13.689 -6.013 1.00 63.34 S ATOM 0 H CYS A 12 5.306 10.709 -6.716 1.00 31.25 H new ATOM 0 HA CYS A 12 7.296 12.200 -8.319 1.00 65.13 H new ATOM 0 HB2 CYS A 12 7.237 11.926 -5.307 1.00 53.43 H new ATOM 0 HB3 CYS A 12 8.088 13.115 -6.273 1.00 53.43 H new ATOM 0 HG CYS A 12 5.959 14.418 -4.952 1.00 63.34 H new ATOM 242 N GLY A 13 7.828 9.618 -6.309 1.00 34.22 N ATOM 243 CA GLY A 13 8.711 8.486 -6.100 1.00 60.50 C ATOM 244 C GLY A 13 9.349 8.494 -4.725 1.00 60.40 C ATOM 245 O GLY A 13 10.423 7.924 -4.527 1.00 42.24 O ATOM 0 H GLY A 13 7.056 9.688 -5.646 1.00 34.22 H new ATOM 0 HA2 GLY A 13 8.149 7.562 -6.231 1.00 60.50 H new ATOM 0 HA3 GLY A 13 9.493 8.494 -6.860 1.00 60.50 H new ATOM 249 N LEU A 14 8.688 9.142 -3.772 1.00 64.21 N ATOM 250 CA LEU A 14 9.198 9.224 -2.408 1.00 23.53 C ATOM 251 C LEU A 14 8.668 8.073 -1.558 1.00 52.02 C ATOM 252 O LEU A 14 7.475 7.768 -1.584 1.00 23.52 O ATOM 253 CB LEU A 14 8.809 10.561 -1.776 1.00 34.01 C ATOM 254 CG LEU A 14 8.757 10.592 -0.248 1.00 32.20 C ATOM 255 CD1 LEU A 14 10.130 10.303 0.339 1.00 71.35 C ATOM 256 CD2 LEU A 14 8.238 11.936 0.241 1.00 2.21 C ATOM 0 H LEU A 14 7.798 9.618 -3.919 1.00 64.21 H new ATOM 0 HA LEU A 14 10.285 9.151 -2.448 1.00 23.53 H new ATOM 0 HB2 LEU A 14 9.518 11.318 -2.111 1.00 34.01 H new ATOM 0 HB3 LEU A 14 7.830 10.850 -2.159 1.00 34.01 H new ATOM 0 HG LEU A 14 8.070 9.816 0.089 1.00 32.20 H new ATOM 0 HD11 LEU A 14 10.073 10.329 1.427 1.00 71.35 H new ATOM 0 HD12 LEU A 14 10.463 9.316 0.017 1.00 71.35 H new ATOM 0 HD13 LEU A 14 10.839 11.056 -0.006 1.00 71.35 H new ATOM 0 HD21 LEU A 14 8.208 11.940 1.331 1.00 2.21 H new ATOM 0 HD22 LEU A 14 8.899 12.730 -0.106 1.00 2.21 H new ATOM 0 HD23 LEU A 14 7.234 12.103 -0.150 1.00 2.21 H new ATOM 268 N TYR A 15 9.560 7.440 -0.805 1.00 45.13 N ATOM 269 CA TYR A 15 9.182 6.323 0.052 1.00 4.12 C ATOM 270 C TYR A 15 8.723 6.818 1.421 1.00 65.34 C ATOM 271 O TYR A 15 9.222 7.821 1.931 1.00 1.24 O ATOM 272 CB TYR A 15 10.357 5.357 0.214 1.00 22.05 C ATOM 273 CG TYR A 15 10.589 4.477 -0.993 1.00 41.54 C ATOM 274 CD1 TYR A 15 11.254 4.963 -2.113 1.00 23.42 C ATOM 275 CD2 TYR A 15 10.142 3.162 -1.016 1.00 4.12 C ATOM 276 CE1 TYR A 15 11.468 4.163 -3.219 1.00 0.01 C ATOM 277 CE2 TYR A 15 10.353 2.355 -2.117 1.00 30.01 C ATOM 278 CZ TYR A 15 11.016 2.860 -3.216 1.00 31.10 C ATOM 279 OH TYR A 15 11.226 2.060 -4.315 1.00 63.54 O ATOM 0 H TYR A 15 10.550 7.681 -0.771 1.00 45.13 H new ATOM 0 HA TYR A 15 8.352 5.799 -0.422 1.00 4.12 H new ATOM 0 HB2 TYR A 15 11.262 5.930 0.415 1.00 22.05 H new ATOM 0 HB3 TYR A 15 10.180 4.726 1.085 1.00 22.05 H new ATOM 0 HD1 TYR A 15 11.609 5.983 -2.119 1.00 23.42 H new ATOM 0 HD2 TYR A 15 9.620 2.764 -0.158 1.00 4.12 H new ATOM 0 HE1 TYR A 15 11.986 4.556 -4.081 1.00 0.01 H new ATOM 0 HE2 TYR A 15 10.001 1.334 -2.117 1.00 30.01 H new ATOM 0 HH TYR A 15 10.847 1.171 -4.150 1.00 63.54 H new ATOM 289 N THR A 16 7.769 6.105 2.011 1.00 72.04 N ATOM 290 CA THR A 16 7.241 6.470 3.319 1.00 32.21 C ATOM 291 C THR A 16 6.239 5.434 3.816 1.00 72.00 C ATOM 292 O THR A 16 5.783 4.580 3.054 1.00 50.53 O ATOM 293 CB THR A 16 6.560 7.851 3.285 1.00 72.01 C ATOM 294 OG1 THR A 16 6.082 8.194 4.590 1.00 32.04 O ATOM 295 CG2 THR A 16 5.403 7.860 2.297 1.00 32.43 C ATOM 0 H THR A 16 7.346 5.271 1.603 1.00 72.04 H new ATOM 0 HA THR A 16 8.089 6.508 4.002 1.00 32.21 H new ATOM 0 HB THR A 16 7.297 8.587 2.964 1.00 72.01 H new ATOM 0 HG1 THR A 16 5.652 9.074 4.560 1.00 32.04 H new ATOM 0 HG21 THR A 16 4.938 8.846 2.291 1.00 32.43 H new ATOM 0 HG22 THR A 16 5.775 7.628 1.299 1.00 32.43 H new ATOM 0 HG23 THR A 16 4.666 7.113 2.593 1.00 32.43 H new ATOM 303 N LEU A 17 5.899 5.514 5.098 1.00 51.03 N ATOM 304 CA LEU A 17 4.949 4.583 5.697 1.00 51.02 C ATOM 305 C LEU A 17 3.696 5.313 6.171 1.00 24.01 C ATOM 306 O LEU A 17 2.896 4.767 6.930 1.00 31.53 O ATOM 307 CB LEU A 17 5.598 3.845 6.869 1.00 10.43 C ATOM 308 CG LEU A 17 6.729 2.881 6.512 1.00 44.01 C ATOM 309 CD1 LEU A 17 7.824 2.928 7.567 1.00 40.13 C ATOM 310 CD2 LEU A 17 6.195 1.465 6.359 1.00 75.33 C ATOM 0 H LEU A 17 6.267 6.214 5.742 1.00 51.03 H new ATOM 0 HA LEU A 17 4.659 3.859 4.936 1.00 51.02 H new ATOM 0 HB2 LEU A 17 5.986 4.586 7.568 1.00 10.43 H new ATOM 0 HB3 LEU A 17 4.823 3.286 7.394 1.00 10.43 H new ATOM 0 HG LEU A 17 7.157 3.192 5.559 1.00 44.01 H new ATOM 0 HD11 LEU A 17 8.621 2.235 7.296 1.00 40.13 H new ATOM 0 HD12 LEU A 17 8.227 3.939 7.628 1.00 40.13 H new ATOM 0 HD13 LEU A 17 7.410 2.644 8.534 1.00 40.13 H new ATOM 0 HD21 LEU A 17 7.014 0.793 6.105 1.00 75.33 H new ATOM 0 HD22 LEU A 17 5.740 1.144 7.296 1.00 75.33 H new ATOM 0 HD23 LEU A 17 5.447 1.442 5.566 1.00 75.33 H new ATOM 322 N LYS A 18 3.532 6.551 5.717 1.00 74.31 N ATOM 323 CA LYS A 18 2.375 7.356 6.091 1.00 20.10 C ATOM 324 C LYS A 18 1.251 7.200 5.072 1.00 40.23 C ATOM 325 O LYS A 18 0.184 7.796 5.216 1.00 43.34 O ATOM 326 CB LYS A 18 2.770 8.830 6.209 1.00 63.40 C ATOM 327 CG LYS A 18 3.644 9.130 7.414 1.00 4.32 C ATOM 328 CD LYS A 18 2.826 9.666 8.577 1.00 51.32 C ATOM 329 CE LYS A 18 3.447 9.293 9.914 1.00 35.13 C ATOM 330 NZ LYS A 18 2.773 9.981 11.050 1.00 54.31 N ATOM 0 H LYS A 18 4.186 7.019 5.089 1.00 74.31 H new ATOM 0 HA LYS A 18 2.016 7.004 7.058 1.00 20.10 H new ATOM 0 HB2 LYS A 18 3.298 9.130 5.304 1.00 63.40 H new ATOM 0 HB3 LYS A 18 1.866 9.436 6.266 1.00 63.40 H new ATOM 0 HG2 LYS A 18 4.165 8.223 7.722 1.00 4.32 H new ATOM 0 HG3 LYS A 18 4.407 9.858 7.139 1.00 4.32 H new ATOM 0 HD2 LYS A 18 2.750 10.751 8.500 1.00 51.32 H new ATOM 0 HD3 LYS A 18 1.812 9.270 8.523 1.00 51.32 H new ATOM 0 HE2 LYS A 18 3.385 8.214 10.055 1.00 35.13 H new ATOM 0 HE3 LYS A 18 4.505 9.553 9.908 1.00 35.13 H new ATOM 0 HZ1 LYS A 18 3.225 9.700 11.943 1.00 54.31 H new ATOM 0 HZ2 LYS A 18 2.854 11.011 10.929 1.00 54.31 H new ATOM 0 HZ3 LYS A 18 1.768 9.713 11.072 1.00 54.31 H new ATOM 344 N GLU A 19 1.498 6.394 4.044 1.00 51.44 N ATOM 345 CA GLU A 19 0.505 6.161 3.001 1.00 21.24 C ATOM 346 C GLU A 19 0.176 7.455 2.263 1.00 3.33 C ATOM 347 O GLU A 19 -0.779 7.515 1.488 1.00 22.43 O ATOM 348 CB GLU A 19 -0.770 5.567 3.604 1.00 25.33 C ATOM 349 CG GLU A 19 -0.531 4.294 4.399 1.00 0.03 C ATOM 350 CD GLU A 19 -1.551 3.215 4.093 1.00 61.35 C ATOM 351 OE1 GLU A 19 -1.881 3.033 2.902 1.00 75.11 O ATOM 352 OE2 GLU A 19 -2.019 2.552 5.042 1.00 4.41 O ATOM 0 H GLU A 19 2.376 5.892 3.911 1.00 51.44 H new ATOM 0 HA GLU A 19 0.925 5.453 2.287 1.00 21.24 H new ATOM 0 HB2 GLU A 19 -1.235 6.309 4.253 1.00 25.33 H new ATOM 0 HB3 GLU A 19 -1.478 5.357 2.802 1.00 25.33 H new ATOM 0 HG2 GLU A 19 0.468 3.916 4.181 1.00 0.03 H new ATOM 0 HG3 GLU A 19 -0.560 4.524 5.464 1.00 0.03 H new ATOM 359 N ILE A 20 0.974 8.489 2.510 1.00 14.13 N ATOM 360 CA ILE A 20 0.768 9.782 1.869 1.00 20.03 C ATOM 361 C ILE A 20 2.098 10.460 1.559 1.00 25.35 C ATOM 362 O ILE A 20 3.064 10.328 2.312 1.00 22.53 O ATOM 363 CB ILE A 20 -0.080 10.719 2.750 1.00 25.33 C ATOM 364 CG1 ILE A 20 -1.423 10.066 3.081 1.00 55.24 C ATOM 365 CG2 ILE A 20 -0.290 12.054 2.053 1.00 12.52 C ATOM 366 CD1 ILE A 20 -2.338 9.928 1.884 1.00 72.41 C ATOM 0 H ILE A 20 1.768 8.456 3.149 1.00 14.13 H new ATOM 0 HA ILE A 20 0.234 9.591 0.938 1.00 20.03 H new ATOM 0 HB ILE A 20 0.454 10.899 3.683 1.00 25.33 H new ATOM 0 HG12 ILE A 20 -1.243 9.079 3.506 1.00 55.24 H new ATOM 0 HG13 ILE A 20 -1.926 10.656 3.847 1.00 55.24 H new ATOM 0 HG21 ILE A 20 -0.891 12.705 2.688 1.00 12.52 H new ATOM 0 HG22 ILE A 20 0.676 12.522 1.864 1.00 12.52 H new ATOM 0 HG23 ILE A 20 -0.806 11.893 1.107 1.00 12.52 H new ATOM 0 HD11 ILE A 20 -3.272 9.457 2.192 1.00 72.41 H new ATOM 0 HD12 ILE A 20 -2.548 10.915 1.471 1.00 72.41 H new ATOM 0 HD13 ILE A 20 -1.854 9.313 1.125 1.00 72.41 H new ATOM 378 N CYS A 21 2.141 11.186 0.448 1.00 1.55 N ATOM 379 CA CYS A 21 3.353 11.887 0.039 1.00 63.20 C ATOM 380 C CYS A 21 3.388 13.297 0.618 1.00 42.41 C ATOM 381 O CYS A 21 2.608 14.170 0.238 1.00 55.40 O ATOM 382 CB CYS A 21 3.442 11.946 -1.487 1.00 2.34 C ATOM 383 SG CYS A 21 4.893 12.828 -2.108 1.00 2.43 S ATOM 0 H CYS A 21 1.351 11.305 -0.186 1.00 1.55 H new ATOM 0 HA CYS A 21 4.210 11.335 0.425 1.00 63.20 H new ATOM 0 HB2 CYS A 21 3.453 10.929 -1.879 1.00 2.34 H new ATOM 0 HB3 CYS A 21 2.544 12.427 -1.874 1.00 2.34 H new ATOM 0 HG CYS A 21 5.139 12.453 -3.328 1.00 2.43 H new ATOM 388 N PRO A 22 4.314 13.527 1.561 1.00 14.52 N ATOM 389 CA PRO A 22 4.472 14.830 2.214 1.00 53.51 C ATOM 390 C PRO A 22 5.031 15.888 1.269 1.00 51.33 C ATOM 391 O PRO A 22 5.109 17.067 1.616 1.00 64.04 O ATOM 392 CB PRO A 22 5.465 14.543 3.343 1.00 51.52 C ATOM 393 CG PRO A 22 6.236 13.358 2.876 1.00 25.42 C ATOM 394 CD PRO A 22 5.277 12.533 2.063 1.00 42.32 C ATOM 0 HA PRO A 22 3.519 15.232 2.558 1.00 53.51 H new ATOM 0 HB2 PRO A 22 6.120 15.396 3.521 1.00 51.52 H new ATOM 0 HB3 PRO A 22 4.949 14.336 4.281 1.00 51.52 H new ATOM 0 HG2 PRO A 22 7.094 13.662 2.277 1.00 25.42 H new ATOM 0 HG3 PRO A 22 6.623 12.787 3.720 1.00 25.42 H new ATOM 0 HD2 PRO A 22 5.783 12.016 1.248 1.00 42.32 H new ATOM 0 HD3 PRO A 22 4.788 11.771 2.670 1.00 42.32 H new ATOM 402 N LYS A 23 5.418 15.460 0.072 1.00 42.31 N ATOM 403 CA LYS A 23 5.969 16.370 -0.925 1.00 52.44 C ATOM 404 C LYS A 23 4.855 17.095 -1.674 1.00 50.32 C ATOM 405 O LYS A 23 4.772 18.324 -1.644 1.00 75.33 O ATOM 406 CB LYS A 23 6.848 15.603 -1.915 1.00 42.45 C ATOM 407 CG LYS A 23 8.219 16.225 -2.120 1.00 12.21 C ATOM 408 CD LYS A 23 9.036 16.206 -0.839 1.00 44.33 C ATOM 409 CE LYS A 23 9.122 17.589 -0.212 1.00 41.32 C ATOM 410 NZ LYS A 23 10.467 17.852 0.370 1.00 23.11 N ATOM 0 H LYS A 23 5.360 14.488 -0.231 1.00 42.31 H new ATOM 0 HA LYS A 23 6.577 17.111 -0.407 1.00 52.44 H new ATOM 0 HB2 LYS A 23 6.972 14.580 -1.561 1.00 42.45 H new ATOM 0 HB3 LYS A 23 6.336 15.548 -2.876 1.00 42.45 H new ATOM 0 HG2 LYS A 23 8.752 15.683 -2.901 1.00 12.21 H new ATOM 0 HG3 LYS A 23 8.106 17.253 -2.465 1.00 12.21 H new ATOM 0 HD2 LYS A 23 8.586 15.511 -0.130 1.00 44.33 H new ATOM 0 HD3 LYS A 23 10.040 15.839 -1.052 1.00 44.33 H new ATOM 0 HE2 LYS A 23 8.899 18.344 -0.966 1.00 41.32 H new ATOM 0 HE3 LYS A 23 8.365 17.682 0.567 1.00 41.32 H new ATOM 0 HZ1 LYS A 23 10.485 18.804 0.787 1.00 23.11 H new ATOM 0 HZ2 LYS A 23 10.670 17.147 1.107 1.00 23.11 H new ATOM 0 HZ3 LYS A 23 11.187 17.788 -0.378 1.00 23.11 H new ATOM 424 N CYS A 24 4.002 16.328 -2.343 1.00 54.01 N ATOM 425 CA CYS A 24 2.892 16.898 -3.099 1.00 71.33 C ATOM 426 C CYS A 24 1.579 16.741 -2.339 1.00 50.40 C ATOM 427 O CYS A 24 0.715 17.616 -2.385 1.00 4.45 O ATOM 428 CB CYS A 24 2.784 16.228 -4.470 1.00 5.00 C ATOM 429 SG CYS A 24 2.441 14.454 -4.400 1.00 42.20 S ATOM 0 H CYS A 24 4.057 15.310 -2.378 1.00 54.01 H new ATOM 0 HA CYS A 24 3.087 17.962 -3.236 1.00 71.33 H new ATOM 0 HB2 CYS A 24 1.995 16.718 -5.040 1.00 5.00 H new ATOM 0 HB3 CYS A 24 3.715 16.386 -5.014 1.00 5.00 H new ATOM 0 HG CYS A 24 3.306 13.875 -3.621 1.00 42.20 H new ATOM 434 N GLY A 25 1.435 15.619 -1.641 1.00 61.21 N ATOM 435 CA GLY A 25 0.224 15.367 -0.882 1.00 52.14 C ATOM 436 C GLY A 25 -0.642 14.294 -1.512 1.00 52.10 C ATOM 437 O GLY A 25 -1.861 14.295 -1.345 1.00 32.12 O ATOM 0 H GLY A 25 2.136 14.880 -1.588 1.00 61.21 H new ATOM 0 HA2 GLY A 25 0.490 15.066 0.131 1.00 52.14 H new ATOM 0 HA3 GLY A 25 -0.349 16.291 -0.801 1.00 52.14 H new ATOM 441 N GLU A 26 -0.011 13.377 -2.239 1.00 51.53 N ATOM 442 CA GLU A 26 -0.734 12.296 -2.898 1.00 63.30 C ATOM 443 C GLU A 26 -0.450 10.959 -2.219 1.00 45.00 C ATOM 444 O GLU A 26 0.689 10.663 -1.857 1.00 3.13 O ATOM 445 CB GLU A 26 -0.348 12.221 -4.377 1.00 0.32 C ATOM 446 CG GLU A 26 -0.899 10.997 -5.089 1.00 24.04 C ATOM 447 CD GLU A 26 -2.365 10.757 -4.786 1.00 60.32 C ATOM 448 OE1 GLU A 26 -3.135 11.739 -4.760 1.00 42.41 O ATOM 449 OE2 GLU A 26 -2.742 9.585 -4.576 1.00 33.21 O ATOM 0 H GLU A 26 0.998 13.361 -2.386 1.00 51.53 H new ATOM 0 HA GLU A 26 -1.801 12.506 -2.819 1.00 63.30 H new ATOM 0 HB2 GLU A 26 -0.707 13.117 -4.883 1.00 0.32 H new ATOM 0 HB3 GLU A 26 0.739 12.221 -4.461 1.00 0.32 H new ATOM 0 HG2 GLU A 26 -0.769 11.118 -6.164 1.00 24.04 H new ATOM 0 HG3 GLU A 26 -0.323 10.120 -4.795 1.00 24.04 H new ATOM 456 N LYS A 27 -1.493 10.155 -2.049 1.00 74.32 N ATOM 457 CA LYS A 27 -1.359 8.849 -1.415 1.00 24.13 C ATOM 458 C LYS A 27 -0.234 8.044 -2.059 1.00 52.41 C ATOM 459 O LYS A 27 -0.024 8.111 -3.271 1.00 32.32 O ATOM 460 CB LYS A 27 -2.675 8.074 -1.511 1.00 64.21 C ATOM 461 CG LYS A 27 -3.883 8.867 -1.045 1.00 53.14 C ATOM 462 CD LYS A 27 -4.856 7.996 -0.269 1.00 14.24 C ATOM 463 CE LYS A 27 -5.876 7.342 -1.189 1.00 24.02 C ATOM 464 NZ LYS A 27 -6.826 8.336 -1.759 1.00 54.12 N ATOM 0 H LYS A 27 -2.443 10.385 -2.342 1.00 74.32 H new ATOM 0 HA LYS A 27 -1.114 9.007 -0.365 1.00 24.13 H new ATOM 0 HB2 LYS A 27 -2.830 7.765 -2.545 1.00 64.21 H new ATOM 0 HB3 LYS A 27 -2.596 7.165 -0.915 1.00 64.21 H new ATOM 0 HG2 LYS A 27 -3.555 9.696 -0.418 1.00 53.14 H new ATOM 0 HG3 LYS A 27 -4.389 9.301 -1.907 1.00 53.14 H new ATOM 0 HD2 LYS A 27 -4.305 7.226 0.271 1.00 14.24 H new ATOM 0 HD3 LYS A 27 -5.372 8.601 0.477 1.00 14.24 H new ATOM 0 HE2 LYS A 27 -5.358 6.829 -1.999 1.00 24.02 H new ATOM 0 HE3 LYS A 27 -6.431 6.585 -0.636 1.00 24.02 H new ATOM 0 HZ1 LYS A 27 -7.703 7.855 -2.043 1.00 54.12 H new ATOM 0 HZ2 LYS A 27 -7.044 9.058 -1.043 1.00 54.12 H new ATOM 0 HZ3 LYS A 27 -6.396 8.791 -2.590 1.00 54.12 H new ATOM 478 N THR A 28 0.486 7.283 -1.242 1.00 23.24 N ATOM 479 CA THR A 28 1.589 6.465 -1.732 1.00 13.22 C ATOM 480 C THR A 28 1.117 5.059 -2.082 1.00 73.22 C ATOM 481 O THR A 28 0.164 4.548 -1.493 1.00 22.21 O ATOM 482 CB THR A 28 2.723 6.370 -0.694 1.00 14.24 C ATOM 483 OG1 THR A 28 2.177 6.389 0.630 1.00 5.34 O ATOM 484 CG2 THR A 28 3.706 7.519 -0.859 1.00 52.13 C ATOM 0 H THR A 28 0.325 7.216 -0.237 1.00 23.24 H new ATOM 0 HA THR A 28 1.969 6.952 -2.630 1.00 13.22 H new ATOM 0 HB THR A 28 3.255 5.432 -0.854 1.00 14.24 H new ATOM 0 HG1 THR A 28 2.904 6.327 1.284 1.00 5.34 H new ATOM 0 HG21 THR A 28 4.498 7.430 -0.115 1.00 52.13 H new ATOM 0 HG22 THR A 28 4.141 7.485 -1.858 1.00 52.13 H new ATOM 0 HG23 THR A 28 3.185 8.466 -0.723 1.00 52.13 H new ATOM 492 N VAL A 29 1.789 4.436 -3.045 1.00 44.52 N ATOM 493 CA VAL A 29 1.440 3.087 -3.473 1.00 14.30 C ATOM 494 C VAL A 29 2.664 2.180 -3.485 1.00 24.41 C ATOM 495 O VAL A 29 3.798 2.651 -3.581 1.00 11.20 O ATOM 496 CB VAL A 29 0.803 3.090 -4.876 1.00 10.55 C ATOM 497 CG1 VAL A 29 -0.364 4.064 -4.930 1.00 53.20 C ATOM 498 CG2 VAL A 29 1.843 3.433 -5.931 1.00 61.45 C ATOM 0 H VAL A 29 2.579 4.845 -3.544 1.00 44.52 H new ATOM 0 HA VAL A 29 0.716 2.705 -2.754 1.00 14.30 H new ATOM 0 HB VAL A 29 0.421 2.091 -5.086 1.00 10.55 H new ATOM 0 HG11 VAL A 29 -0.801 4.053 -5.928 1.00 53.20 H new ATOM 0 HG12 VAL A 29 -1.118 3.769 -4.200 1.00 53.20 H new ATOM 0 HG13 VAL A 29 -0.010 5.069 -4.700 1.00 53.20 H new ATOM 0 HG21 VAL A 29 1.376 3.431 -6.916 1.00 61.45 H new ATOM 0 HG22 VAL A 29 2.256 4.421 -5.727 1.00 61.45 H new ATOM 0 HG23 VAL A 29 2.643 2.693 -5.907 1.00 61.45 H new ATOM 508 N ILE A 30 2.429 0.876 -3.387 1.00 74.32 N ATOM 509 CA ILE A 30 3.513 -0.098 -3.388 1.00 70.44 C ATOM 510 C ILE A 30 4.271 -0.075 -4.711 1.00 62.32 C ATOM 511 O ILE A 30 3.744 -0.435 -5.764 1.00 53.30 O ATOM 512 CB ILE A 30 2.989 -1.524 -3.135 1.00 21.33 C ATOM 513 CG1 ILE A 30 2.116 -1.554 -1.879 1.00 31.33 C ATOM 514 CG2 ILE A 30 4.150 -2.499 -3.003 1.00 74.32 C ATOM 515 CD1 ILE A 30 2.814 -1.028 -0.644 1.00 44.05 C ATOM 0 H ILE A 30 1.497 0.470 -3.306 1.00 74.32 H new ATOM 0 HA ILE A 30 4.189 0.181 -2.579 1.00 70.44 H new ATOM 0 HB ILE A 30 2.379 -1.828 -3.986 1.00 21.33 H new ATOM 0 HG12 ILE A 30 1.217 -0.964 -2.057 1.00 31.33 H new ATOM 0 HG13 ILE A 30 1.793 -2.579 -1.695 1.00 31.33 H new ATOM 0 HG21 ILE A 30 3.764 -3.503 -2.824 1.00 74.32 H new ATOM 0 HG22 ILE A 30 4.736 -2.494 -3.922 1.00 74.32 H new ATOM 0 HG23 ILE A 30 4.783 -2.200 -2.168 1.00 74.32 H new ATOM 0 HD11 ILE A 30 2.135 -1.079 0.207 1.00 44.05 H new ATOM 0 HD12 ILE A 30 3.698 -1.632 -0.440 1.00 44.05 H new ATOM 0 HD13 ILE A 30 3.113 0.007 -0.808 1.00 44.05 H new ATOM 527 N PRO A 31 5.540 0.356 -4.658 1.00 42.04 N ATOM 528 CA PRO A 31 6.400 0.434 -5.843 1.00 53.13 C ATOM 529 C PRO A 31 6.787 -0.943 -6.371 1.00 34.45 C ATOM 530 O PRO A 31 7.088 -1.105 -7.553 1.00 73.04 O ATOM 531 CB PRO A 31 7.637 1.179 -5.336 1.00 13.23 C ATOM 532 CG PRO A 31 7.670 0.905 -3.872 1.00 14.43 C ATOM 533 CD PRO A 31 6.234 0.800 -3.438 1.00 12.13 C ATOM 0 HA PRO A 31 5.900 0.927 -6.677 1.00 53.13 H new ATOM 0 HB2 PRO A 31 8.543 0.822 -5.826 1.00 13.23 H new ATOM 0 HB3 PRO A 31 7.566 2.248 -5.537 1.00 13.23 H new ATOM 0 HG2 PRO A 31 8.210 -0.018 -3.660 1.00 14.43 H new ATOM 0 HG3 PRO A 31 8.182 1.705 -3.337 1.00 14.43 H new ATOM 0 HD2 PRO A 31 6.112 0.086 -2.624 1.00 12.13 H new ATOM 0 HD3 PRO A 31 5.851 1.757 -3.083 1.00 12.13 H new ATOM 714 N TRP A 42 -7.347 -11.729 -5.535 1.00 21.03 N ATOM 715 CA TRP A 42 -7.523 -10.306 -5.266 1.00 34.43 C ATOM 716 C TRP A 42 -6.788 -9.461 -6.300 1.00 73.42 C ATOM 717 O TRP A 42 -6.499 -8.289 -6.066 1.00 2.04 O ATOM 718 CB TRP A 42 -7.022 -9.966 -3.861 1.00 42.14 C ATOM 719 CG TRP A 42 -7.934 -10.444 -2.773 1.00 12.24 C ATOM 720 CD1 TRP A 42 -8.458 -11.697 -2.634 1.00 33.23 C ATOM 721 CD2 TRP A 42 -8.431 -9.675 -1.672 1.00 11.31 C ATOM 722 NE1 TRP A 42 -9.251 -11.754 -1.513 1.00 12.31 N ATOM 723 CE2 TRP A 42 -9.250 -10.526 -0.905 1.00 33.31 C ATOM 724 CE3 TRP A 42 -8.262 -8.351 -1.258 1.00 53.33 C ATOM 725 CZ2 TRP A 42 -9.898 -10.094 0.249 1.00 31.33 C ATOM 726 CZ3 TRP A 42 -8.906 -7.923 -0.113 1.00 32.43 C ATOM 727 CH2 TRP A 42 -9.715 -8.793 0.631 1.00 51.01 C ATOM 0 HA TRP A 42 -8.587 -10.079 -5.330 1.00 34.43 H new ATOM 0 HB2 TRP A 42 -6.036 -10.407 -3.718 1.00 42.14 H new ATOM 0 HB3 TRP A 42 -6.903 -8.886 -3.777 1.00 42.14 H new ATOM 0 HD1 TRP A 42 -8.276 -12.522 -3.306 1.00 33.23 H new ATOM 0 HE1 TRP A 42 -9.758 -12.577 -1.187 1.00 12.31 H new ATOM 0 HE3 TRP A 42 -7.639 -7.674 -1.823 1.00 53.33 H new ATOM 0 HZ2 TRP A 42 -10.523 -10.762 0.823 1.00 31.33 H new ATOM 0 HZ3 TRP A 42 -8.784 -6.901 0.214 1.00 32.43 H new ATOM 0 HH2 TRP A 42 -10.203 -8.429 1.523 1.00 51.01 H new ATOM 738 N GLY A 43 -6.489 -10.065 -7.447 1.00 0.13 N ATOM 739 CA GLY A 43 -5.790 -9.352 -8.500 1.00 10.12 C ATOM 740 C GLY A 43 -6.562 -8.144 -8.993 1.00 62.24 C ATOM 741 O GLY A 43 -6.367 -7.031 -8.505 1.00 42.11 O ATOM 0 H GLY A 43 -6.718 -11.035 -7.665 1.00 0.13 H new ATOM 0 HA2 GLY A 43 -4.815 -9.031 -8.132 1.00 10.12 H new ATOM 0 HA3 GLY A 43 -5.609 -10.029 -9.335 1.00 10.12 H new ATOM 745 N LYS A 44 -7.440 -8.363 -9.966 1.00 15.51 N ATOM 746 CA LYS A 44 -8.245 -7.284 -10.527 1.00 41.23 C ATOM 747 C LYS A 44 -8.980 -6.524 -9.428 1.00 3.05 C ATOM 748 O LYS A 44 -9.262 -5.333 -9.565 1.00 33.54 O ATOM 749 CB LYS A 44 -9.251 -7.842 -11.536 1.00 34.21 C ATOM 750 CG LYS A 44 -8.604 -8.439 -12.774 1.00 35.02 C ATOM 751 CD LYS A 44 -9.620 -8.661 -13.882 1.00 33.02 C ATOM 752 CE LYS A 44 -8.949 -9.098 -15.174 1.00 65.15 C ATOM 753 NZ LYS A 44 -9.931 -9.268 -16.280 1.00 52.35 N ATOM 0 H LYS A 44 -7.612 -9.278 -10.383 1.00 15.51 H new ATOM 0 HA LYS A 44 -7.574 -6.592 -11.036 1.00 41.23 H new ATOM 0 HB2 LYS A 44 -9.856 -8.606 -11.048 1.00 34.21 H new ATOM 0 HB3 LYS A 44 -9.929 -7.044 -11.839 1.00 34.21 H new ATOM 0 HG2 LYS A 44 -7.816 -7.776 -13.130 1.00 35.02 H new ATOM 0 HG3 LYS A 44 -8.131 -9.387 -12.517 1.00 35.02 H new ATOM 0 HD2 LYS A 44 -10.340 -9.418 -13.571 1.00 33.02 H new ATOM 0 HD3 LYS A 44 -10.179 -7.741 -14.054 1.00 33.02 H new ATOM 0 HE2 LYS A 44 -8.201 -8.359 -15.463 1.00 65.15 H new ATOM 0 HE3 LYS A 44 -8.422 -10.038 -15.009 1.00 65.15 H new ATOM 0 HZ1 LYS A 44 -9.433 -9.566 -17.143 1.00 52.35 H new ATOM 0 HZ2 LYS A 44 -10.630 -9.991 -16.016 1.00 52.35 H new ATOM 0 HZ3 LYS A 44 -10.417 -8.365 -16.455 1.00 52.35 H new ATOM 767 N TYR A 45 -9.285 -7.219 -8.337 1.00 42.33 N ATOM 768 CA TYR A 45 -9.987 -6.609 -7.214 1.00 74.34 C ATOM 769 C TYR A 45 -9.263 -5.356 -6.734 1.00 41.40 C ATOM 770 O TYR A 45 -9.881 -4.435 -6.199 1.00 5.20 O ATOM 771 CB TYR A 45 -10.118 -7.609 -6.064 1.00 4.00 C ATOM 772 CG TYR A 45 -11.221 -7.269 -5.088 1.00 54.13 C ATOM 773 CD1 TYR A 45 -12.525 -7.695 -5.308 1.00 75.43 C ATOM 774 CD2 TYR A 45 -10.961 -6.520 -3.947 1.00 61.51 C ATOM 775 CE1 TYR A 45 -13.537 -7.387 -4.420 1.00 55.40 C ATOM 776 CE2 TYR A 45 -11.966 -6.208 -3.053 1.00 33.23 C ATOM 777 CZ TYR A 45 -13.253 -6.643 -3.294 1.00 22.34 C ATOM 778 OH TYR A 45 -14.257 -6.333 -2.406 1.00 34.12 O ATOM 0 H TYR A 45 -9.057 -8.205 -8.207 1.00 42.33 H new ATOM 0 HA TYR A 45 -10.983 -6.323 -7.553 1.00 74.34 H new ATOM 0 HB2 TYR A 45 -10.302 -8.601 -6.476 1.00 4.00 H new ATOM 0 HB3 TYR A 45 -9.171 -7.658 -5.526 1.00 4.00 H new ATOM 0 HD1 TYR A 45 -12.751 -8.277 -6.189 1.00 75.43 H new ATOM 0 HD2 TYR A 45 -9.955 -6.176 -3.756 1.00 61.51 H new ATOM 0 HE1 TYR A 45 -14.545 -7.727 -4.606 1.00 55.40 H new ATOM 0 HE2 TYR A 45 -11.746 -5.627 -2.170 1.00 33.23 H new ATOM 0 HH TYR A 45 -13.889 -5.805 -1.667 1.00 34.12 H new ATOM 788 N ARG A 46 -7.949 -5.328 -6.930 1.00 3.00 N ATOM 789 CA ARG A 46 -7.138 -4.188 -6.517 1.00 35.51 C ATOM 790 C ARG A 46 -7.706 -2.887 -7.076 1.00 3.11 C ATOM 791 O ARG A 46 -7.600 -1.832 -6.450 1.00 24.45 O ATOM 792 CB ARG A 46 -5.692 -4.368 -6.982 1.00 73.52 C ATOM 793 CG ARG A 46 -4.751 -3.288 -6.476 1.00 42.24 C ATOM 794 CD ARG A 46 -3.298 -3.728 -6.565 1.00 71.50 C ATOM 795 NE ARG A 46 -2.391 -2.595 -6.722 1.00 42.21 N ATOM 796 CZ ARG A 46 -2.271 -1.900 -7.848 1.00 13.33 C ATOM 797 NH1 ARG A 46 -2.998 -2.221 -8.909 1.00 41.43 N ATOM 798 NH2 ARG A 46 -1.424 -0.881 -7.913 1.00 3.21 N ATOM 0 H ARG A 46 -7.423 -6.082 -7.372 1.00 3.00 H new ATOM 0 HA ARG A 46 -7.158 -4.135 -5.428 1.00 35.51 H new ATOM 0 HB2 ARG A 46 -5.330 -5.340 -6.647 1.00 73.52 H new ATOM 0 HB3 ARG A 46 -5.668 -4.377 -8.072 1.00 73.52 H new ATOM 0 HG2 ARG A 46 -4.893 -2.378 -7.059 1.00 42.24 H new ATOM 0 HG3 ARG A 46 -4.996 -3.046 -5.442 1.00 42.24 H new ATOM 0 HD2 ARG A 46 -3.032 -4.283 -5.666 1.00 71.50 H new ATOM 0 HD3 ARG A 46 -3.177 -4.409 -7.408 1.00 71.50 H new ATOM 0 HE ARG A 46 -1.818 -2.322 -5.924 1.00 42.21 H new ATOM 0 HH11 ARG A 46 -3.651 -3.003 -8.862 1.00 41.43 H new ATOM 0 HH12 ARG A 46 -2.904 -1.686 -9.772 1.00 41.43 H new ATOM 0 HH21 ARG A 46 -0.864 -0.630 -7.098 1.00 3.21 H new ATOM 0 HH22 ARG A 46 -1.333 -0.348 -8.778 1.00 3.21 H new ATOM 812 N ARG A 47 -8.307 -2.969 -8.258 1.00 73.21 N ATOM 813 CA ARG A 47 -8.890 -1.798 -8.902 1.00 45.02 C ATOM 814 C ARG A 47 -10.001 -1.202 -8.044 1.00 12.23 C ATOM 815 O ARG A 47 -10.211 0.011 -8.037 1.00 22.11 O ATOM 816 CB ARG A 47 -9.438 -2.168 -10.281 1.00 73.04 C ATOM 817 CG ARG A 47 -8.422 -2.019 -11.401 1.00 63.14 C ATOM 818 CD ARG A 47 -8.175 -0.557 -11.739 1.00 74.14 C ATOM 819 NE ARG A 47 -9.357 0.078 -12.316 1.00 53.11 N ATOM 820 CZ ARG A 47 -9.792 -0.160 -13.549 1.00 30.15 C ATOM 821 NH1 ARG A 47 -9.146 -1.015 -14.329 1.00 42.34 N ATOM 822 NH2 ARG A 47 -10.876 0.457 -14.002 1.00 3.01 N ATOM 0 H ARG A 47 -8.403 -3.834 -8.790 1.00 73.21 H new ATOM 0 HA ARG A 47 -8.105 -1.051 -9.019 1.00 45.02 H new ATOM 0 HB2 ARG A 47 -9.791 -3.199 -10.257 1.00 73.04 H new ATOM 0 HB3 ARG A 47 -10.302 -1.540 -10.500 1.00 73.04 H new ATOM 0 HG2 ARG A 47 -7.484 -2.489 -11.107 1.00 63.14 H new ATOM 0 HG3 ARG A 47 -8.777 -2.544 -12.288 1.00 63.14 H new ATOM 0 HD2 ARG A 47 -7.879 -0.021 -10.837 1.00 74.14 H new ATOM 0 HD3 ARG A 47 -7.344 -0.482 -12.441 1.00 74.14 H new ATOM 0 HE ARG A 47 -9.877 0.741 -11.741 1.00 53.11 H new ATOM 0 HH11 ARG A 47 -8.313 -1.492 -13.983 1.00 42.34 H new ATOM 0 HH12 ARG A 47 -9.482 -1.196 -15.275 1.00 42.34 H new ATOM 0 HH21 ARG A 47 -11.376 1.115 -13.404 1.00 3.01 H new ATOM 0 HH22 ARG A 47 -11.209 0.274 -14.948 1.00 3.01 H new ATOM 836 N MET A 48 -10.711 -2.063 -7.322 1.00 3.12 N ATOM 837 CA MET A 48 -11.801 -1.621 -6.459 1.00 45.14 C ATOM 838 C MET A 48 -11.483 -1.902 -4.994 1.00 45.22 C ATOM 839 O MET A 48 -12.386 -2.052 -4.170 1.00 43.12 O ATOM 840 CB MET A 48 -13.105 -2.317 -6.853 1.00 10.32 C ATOM 841 CG MET A 48 -14.345 -1.481 -6.581 1.00 34.35 C ATOM 842 SD MET A 48 -15.692 -1.844 -7.724 1.00 21.25 S ATOM 843 CE MET A 48 -14.954 -1.358 -9.281 1.00 40.53 C ATOM 0 H MET A 48 -10.551 -3.070 -7.317 1.00 3.12 H new ATOM 0 HA MET A 48 -11.919 -0.545 -6.586 1.00 45.14 H new ATOM 0 HB2 MET A 48 -13.069 -2.565 -7.914 1.00 10.32 H new ATOM 0 HB3 MET A 48 -13.184 -3.258 -6.308 1.00 10.32 H new ATOM 0 HG2 MET A 48 -14.682 -1.660 -5.560 1.00 34.35 H new ATOM 0 HG3 MET A 48 -14.089 -0.424 -6.652 1.00 34.35 H new ATOM 0 HE1 MET A 48 -15.637 -0.699 -9.817 1.00 40.53 H new ATOM 0 HE2 MET A 48 -14.017 -0.834 -9.092 1.00 40.53 H new ATOM 0 HE3 MET A 48 -14.758 -2.245 -9.883 1.00 40.53 H new ATOM 853 N LEU A 49 -10.195 -1.972 -4.676 1.00 63.10 N ATOM 854 CA LEU A 49 -9.758 -2.235 -3.309 1.00 64.44 C ATOM 855 C LEU A 49 -9.633 -0.937 -2.518 1.00 32.52 C ATOM 856 O LEU A 49 -9.784 -0.926 -1.296 1.00 11.41 O ATOM 857 CB LEU A 49 -8.418 -2.973 -3.315 1.00 24.22 C ATOM 858 CG LEU A 49 -7.946 -3.518 -1.966 1.00 42.12 C ATOM 859 CD1 LEU A 49 -7.159 -4.806 -2.156 1.00 53.52 C ATOM 860 CD2 LEU A 49 -7.105 -2.480 -1.236 1.00 74.24 C ATOM 0 H LEU A 49 -9.435 -1.850 -5.346 1.00 63.10 H new ATOM 0 HA LEU A 49 -10.509 -2.861 -2.827 1.00 64.44 H new ATOM 0 HB2 LEU A 49 -8.487 -3.805 -4.016 1.00 24.22 H new ATOM 0 HB3 LEU A 49 -7.655 -2.296 -3.698 1.00 24.22 H new ATOM 0 HG LEU A 49 -8.823 -3.739 -1.358 1.00 42.12 H new ATOM 0 HD11 LEU A 49 -6.831 -5.179 -1.186 1.00 53.52 H new ATOM 0 HD12 LEU A 49 -7.792 -5.552 -2.636 1.00 53.52 H new ATOM 0 HD13 LEU A 49 -6.289 -4.611 -2.783 1.00 53.52 H new ATOM 0 HD21 LEU A 49 -6.778 -2.885 -0.278 1.00 74.24 H new ATOM 0 HD22 LEU A 49 -6.233 -2.228 -1.840 1.00 74.24 H new ATOM 0 HD23 LEU A 49 -7.701 -1.583 -1.066 1.00 74.24 H new