USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 328 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 34 SER OG : rot 180:sc= -0.0467 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.0342 K(o=0.51,f=-3!) USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.591 K(o=0.51,f=-6!) USER MOD Single : A 14 TYR OH : rot 30:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 16 SER OG : rot 108:sc= 1.33 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -178:sc= -1.37 (180deg=-1.38) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 157:sc= -0.142 (180deg=-0.568) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0305 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot -138:sc= 0.694 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000233) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.008 -7.646 -1.194 1.00 0.00 N ATOM 184 CA TYR A 14 -5.064 -6.513 -2.100 1.00 0.00 C ATOM 185 C TYR A 14 -4.129 -6.766 -3.290 1.00 0.00 C ATOM 186 O TYR A 14 -3.004 -7.261 -3.124 1.00 0.00 O ATOM 187 CB TYR A 14 -4.707 -5.223 -1.336 1.00 0.00 C ATOM 188 CG TYR A 14 -3.313 -5.223 -0.721 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.216 -4.794 -1.488 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.098 -5.701 0.586 1.00 0.00 C ATOM 191 CE1 TYR A 14 -0.905 -4.903 -0.998 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.787 -5.823 1.087 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.682 -5.438 0.291 1.00 0.00 C ATOM 194 OH TYR A 14 0.585 -5.645 0.750 1.00 0.00 O ATOM 0 HA TYR A 14 -6.072 -6.389 -2.495 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.791 -4.376 -2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.440 -5.069 -0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.384 -4.374 -2.469 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.939 -5.975 1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.071 -4.580 -1.603 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.625 -6.212 2.082 1.00 0.00 H new ATOM 0 HH TYR A 14 1.190 -4.988 0.347 1.00 0.00 H new ATOM 204 N ASN A 15 -4.598 -6.472 -4.500 1.00 0.00 N ATOM 205 CA ASN A 15 -3.772 -6.491 -5.706 1.00 0.00 C ATOM 206 C ASN A 15 -2.666 -5.447 -5.568 1.00 0.00 C ATOM 207 O ASN A 15 -2.827 -4.476 -4.829 1.00 0.00 O ATOM 208 CB ASN A 15 -4.617 -6.195 -6.955 1.00 0.00 C ATOM 209 CG ASN A 15 -5.674 -7.258 -7.226 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.531 -8.412 -6.828 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.737 -6.909 -7.929 1.00 0.00 N ATOM 0 H ASN A 15 -5.569 -6.212 -4.673 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.336 -7.483 -5.820 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.105 -5.228 -6.835 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.960 -6.115 -7.821 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.453 -7.601 -8.148 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.841 -5.947 -8.252 1.00 0.00 H new ATOM 218 N SER A 16 -1.571 -5.589 -6.316 1.00 0.00 N ATOM 219 CA SER A 16 -0.491 -4.604 -6.311 1.00 0.00 C ATOM 220 C SER A 16 -0.992 -3.193 -6.609 1.00 0.00 C ATOM 221 O SER A 16 -0.497 -2.217 -6.055 1.00 0.00 O ATOM 222 CB SER A 16 0.548 -5.001 -7.356 1.00 0.00 C ATOM 223 OG SER A 16 -0.038 -5.390 -8.586 1.00 0.00 O ATOM 0 H SER A 16 -1.409 -6.382 -6.936 1.00 0.00 H new ATOM 0 HA SER A 16 -0.054 -4.593 -5.312 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.223 -4.163 -7.528 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.151 -5.822 -6.969 1.00 0.00 H new ATOM 0 HG SER A 16 0.124 -4.697 -9.259 1.00 0.00 H new ATOM 229 N GLU A 17 -1.977 -3.116 -7.495 1.00 0.00 N ATOM 230 CA GLU A 17 -2.512 -1.882 -8.021 1.00 0.00 C ATOM 231 C GLU A 17 -3.469 -1.253 -7.002 1.00 0.00 C ATOM 232 O GLU A 17 -3.490 -0.034 -6.886 1.00 0.00 O ATOM 233 CB GLU A 17 -3.189 -2.190 -9.365 1.00 0.00 C ATOM 234 CG GLU A 17 -2.364 -3.090 -10.306 1.00 0.00 C ATOM 235 CD GLU A 17 -0.938 -2.584 -10.510 1.00 0.00 C ATOM 236 OE1 GLU A 17 -0.757 -1.452 -10.985 1.00 0.00 O ATOM 237 OE2 GLU A 17 0.019 -3.340 -10.172 1.00 0.00 O ATOM 0 H GLU A 17 -2.436 -3.944 -7.876 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.723 -1.150 -8.196 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.148 -2.670 -9.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.400 -1.250 -9.875 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.331 -4.100 -9.898 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.864 -3.152 -11.272 1.00 0.00 H new ATOM 244 N ILE A 18 -4.192 -2.062 -6.212 1.00 0.00 N ATOM 245 CA ILE A 18 -5.052 -1.605 -5.112 1.00 0.00 C ATOM 246 C ILE A 18 -4.206 -0.910 -4.048 1.00 0.00 C ATOM 247 O ILE A 18 -4.673 0.000 -3.366 1.00 0.00 O ATOM 248 CB ILE A 18 -5.804 -2.811 -4.497 1.00 0.00 C ATOM 249 CG1 ILE A 18 -6.874 -3.353 -5.470 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.413 -2.525 -3.110 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.282 -2.781 -5.263 1.00 0.00 C ATOM 0 H ILE A 18 -4.194 -3.076 -6.324 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.783 -0.895 -5.498 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.049 -3.580 -4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.557 -3.140 -6.491 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.920 -4.437 -5.370 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.923 -3.417 -2.746 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.620 -2.250 -2.414 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.127 -1.705 -3.188 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.964 -3.220 -5.991 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.626 -3.017 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.258 -1.699 -5.394 1.00 0.00 H new ATOM 263 N LEU A 19 -2.969 -1.361 -3.857 1.00 0.00 N ATOM 264 CA LEU A 19 -2.106 -0.744 -2.872 1.00 0.00 C ATOM 265 C LEU A 19 -1.824 0.711 -3.247 1.00 0.00 C ATOM 266 O LEU A 19 -1.884 1.580 -2.382 1.00 0.00 O ATOM 267 CB LEU A 19 -0.852 -1.600 -2.686 1.00 0.00 C ATOM 268 CG LEU A 19 0.210 -0.952 -1.800 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.344 -0.649 -0.406 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.381 -1.924 -1.656 1.00 0.00 C ATOM 0 H LEU A 19 -2.552 -2.140 -4.366 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.599 -0.703 -1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.138 -2.558 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.418 -1.809 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 19 0.526 -0.016 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.434 -0.188 0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.190 0.033 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.672 -1.576 0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.150 -1.477 -1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.031 -2.850 -1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.798 -2.139 -2.640 1.00 0.00 H new ATOM 282 N GLU A 20 -1.555 0.993 -4.521 1.00 0.00 N ATOM 283 CA GLU A 20 -1.301 2.352 -4.984 1.00 0.00 C ATOM 284 C GLU A 20 -2.520 3.255 -4.778 1.00 0.00 C ATOM 285 O GLU A 20 -2.347 4.444 -4.502 1.00 0.00 O ATOM 286 CB GLU A 20 -0.901 2.336 -6.463 1.00 0.00 C ATOM 287 CG GLU A 20 0.502 1.756 -6.689 1.00 0.00 C ATOM 288 CD GLU A 20 1.594 2.641 -6.081 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.641 3.846 -6.435 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.410 2.145 -5.274 1.00 0.00 O ATOM 0 H GLU A 20 -1.508 0.288 -5.256 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.482 2.759 -4.391 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.627 1.750 -7.026 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.938 3.352 -6.857 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.557 0.760 -6.251 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.680 1.644 -7.759 1.00 0.00 H new ATOM 297 N GLU A 21 -3.725 2.694 -4.881 1.00 0.00 N ATOM 298 CA GLU A 21 -5.002 3.333 -4.625 1.00 0.00 C ATOM 299 C GLU A 21 -5.106 3.771 -3.178 1.00 0.00 C ATOM 300 O GLU A 21 -5.199 4.965 -2.906 1.00 0.00 O ATOM 301 CB GLU A 21 -6.133 2.387 -4.978 1.00 0.00 C ATOM 302 CG GLU A 21 -6.156 1.876 -6.408 1.00 0.00 C ATOM 303 CD GLU A 21 -6.736 2.903 -7.366 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.212 4.032 -7.474 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.778 2.603 -8.001 1.00 0.00 O ATOM 0 H GLU A 21 -3.835 1.720 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.077 4.222 -5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.084 1.529 -4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.078 2.893 -4.779 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.143 1.621 -6.719 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.745 0.960 -6.457 1.00 0.00 H new ATOM 312 N ALA A 22 -5.054 2.806 -2.259 1.00 0.00 N ATOM 313 CA ALA A 22 -5.172 3.034 -0.821 1.00 0.00 C ATOM 314 C ALA A 22 -4.048 3.917 -0.281 1.00 0.00 C ATOM 315 O ALA A 22 -4.158 4.433 0.831 1.00 0.00 O ATOM 316 CB ALA A 22 -5.146 1.680 -0.117 1.00 0.00 C ATOM 0 H ALA A 22 -4.926 1.823 -2.500 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.109 3.557 -0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.233 1.828 0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.979 1.071 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.207 1.173 -0.339 1.00 0.00 H new ATOM 322 N ILE A 23 -2.980 4.101 -1.053 1.00 0.00 N ATOM 323 CA ILE A 23 -1.948 5.079 -0.763 1.00 0.00 C ATOM 324 C ILE A 23 -2.416 6.443 -1.272 1.00 0.00 C ATOM 325 O ILE A 23 -2.449 7.395 -0.494 1.00 0.00 O ATOM 326 CB ILE A 23 -0.628 4.572 -1.366 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.088 3.452 -0.452 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.432 5.669 -1.534 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.917 2.586 -1.210 1.00 0.00 C ATOM 0 H ILE A 23 -2.810 3.567 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.765 5.208 0.304 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.837 4.206 -2.371 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.387 3.888 0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.913 2.835 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.336 5.238 -1.964 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.050 6.446 -2.196 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.664 6.103 -0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.289 1.800 -0.552 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.430 2.135 -2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.750 3.204 -1.545 1.00 0.00 H new ATOM 341 N SER A 24 -2.803 6.543 -2.546 1.00 0.00 N ATOM 342 CA SER A 24 -3.283 7.766 -3.184 1.00 0.00 C ATOM 343 C SER A 24 -4.349 8.469 -2.342 1.00 0.00 C ATOM 344 O SER A 24 -4.207 9.666 -2.096 1.00 0.00 O ATOM 345 CB SER A 24 -3.780 7.439 -4.601 1.00 0.00 C ATOM 346 OG SER A 24 -4.188 8.595 -5.310 1.00 0.00 O ATOM 0 H SER A 24 -2.789 5.745 -3.182 1.00 0.00 H new ATOM 0 HA SER A 24 -2.456 8.472 -3.262 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.986 6.938 -5.155 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.615 6.741 -4.538 1.00 0.00 H new ATOM 0 HG SER A 24 -4.494 8.339 -6.205 1.00 0.00 H new ATOM 352 N VAL A 25 -5.370 7.754 -1.851 1.00 0.00 N ATOM 353 CA VAL A 25 -6.398 8.332 -0.989 1.00 0.00 C ATOM 354 C VAL A 25 -5.755 9.076 0.192 1.00 0.00 C ATOM 355 O VAL A 25 -5.929 10.277 0.353 1.00 0.00 O ATOM 356 CB VAL A 25 -7.449 7.273 -0.553 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.672 7.269 -1.476 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.917 5.870 -0.403 1.00 0.00 C ATOM 0 H VAL A 25 -5.502 6.761 -2.042 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.955 9.073 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.743 7.594 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.382 6.515 -1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.147 8.250 -1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.359 7.039 -2.494 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.725 5.205 -0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.510 5.531 -1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.131 5.858 0.352 1.00 0.00 H new ATOM 368 N VAL A 26 -5.000 8.377 1.023 1.00 0.00 N ATOM 369 CA VAL A 26 -4.307 8.873 2.206 1.00 0.00 C ATOM 370 C VAL A 26 -3.426 10.072 1.855 1.00 0.00 C ATOM 371 O VAL A 26 -3.534 11.117 2.504 1.00 0.00 O ATOM 372 CB VAL A 26 -3.516 7.713 2.848 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.737 8.142 4.095 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.485 6.603 3.267 1.00 0.00 C ATOM 0 H VAL A 26 -4.843 7.379 0.881 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.027 9.234 2.940 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.805 7.370 2.097 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.201 7.285 4.502 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.024 8.922 3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.431 8.525 4.843 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.926 5.784 3.720 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.200 6.998 3.989 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.019 6.236 2.390 1.00 0.00 H new ATOM 384 N MET A 27 -2.596 9.945 0.820 1.00 0.00 N ATOM 385 CA MET A 27 -1.681 10.989 0.391 1.00 0.00 C ATOM 386 C MET A 27 -2.437 12.267 0.048 1.00 0.00 C ATOM 387 O MET A 27 -2.168 13.338 0.597 1.00 0.00 O ATOM 388 CB MET A 27 -0.886 10.529 -0.829 1.00 0.00 C ATOM 389 CG MET A 27 0.145 9.462 -0.496 1.00 0.00 C ATOM 390 SD MET A 27 1.078 9.011 -1.969 1.00 0.00 S ATOM 391 CE MET A 27 2.596 8.473 -1.172 1.00 0.00 C ATOM 0 H MET A 27 -2.544 9.100 0.251 1.00 0.00 H new ATOM 0 HA MET A 27 -0.997 11.194 1.215 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.574 10.140 -1.579 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.382 11.388 -1.273 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.823 9.830 0.274 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.352 8.582 -0.088 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.323 8.184 -1.931 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.001 9.289 -0.573 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.386 7.619 -0.527 1.00 0.00 H new ATOM 401 N SER A 28 -3.404 12.151 -0.855 1.00 0.00 N ATOM 402 CA SER A 28 -4.214 13.251 -1.336 1.00 0.00 C ATOM 403 C SER A 28 -5.208 13.758 -0.282 1.00 0.00 C ATOM 404 O SER A 28 -5.886 14.755 -0.540 1.00 0.00 O ATOM 405 CB SER A 28 -4.872 12.806 -2.645 1.00 0.00 C ATOM 406 OG SER A 28 -3.832 12.529 -3.577 1.00 0.00 O ATOM 0 H SER A 28 -3.649 11.258 -1.283 1.00 0.00 H new ATOM 0 HA SER A 28 -3.588 14.121 -1.534 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.487 11.921 -2.483 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.531 13.586 -3.027 1.00 0.00 H new ATOM 0 HG SER A 28 -4.223 12.239 -4.427 1.00 0.00 H new ATOM 412 N GLY A 29 -5.280 13.148 0.911 1.00 0.00 N ATOM 413 CA GLY A 29 -6.088 13.675 2.003 1.00 0.00 C ATOM 414 C GLY A 29 -7.520 13.170 1.956 1.00 0.00 C ATOM 415 O GLY A 29 -8.403 13.777 2.561 1.00 0.00 O ATOM 0 H GLY A 29 -4.783 12.286 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.637 13.394 2.955 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.087 14.764 1.960 1.00 0.00 H new ATOM 419 N LYS A 30 -7.780 12.083 1.224 1.00 0.00 N ATOM 420 CA LYS A 30 -9.115 11.509 1.117 1.00 0.00 C ATOM 421 C LYS A 30 -9.486 10.843 2.434 1.00 0.00 C ATOM 422 O LYS A 30 -10.668 10.704 2.743 1.00 0.00 O ATOM 423 CB LYS A 30 -9.140 10.494 -0.033 1.00 0.00 C ATOM 424 CG LYS A 30 -8.670 11.062 -1.388 1.00 0.00 C ATOM 425 CD LYS A 30 -9.518 12.226 -1.885 1.00 0.00 C ATOM 426 CE LYS A 30 -9.040 12.589 -3.295 1.00 0.00 C ATOM 427 NZ LYS A 30 -9.976 13.491 -3.985 1.00 0.00 N ATOM 0 H LYS A 30 -7.070 11.581 0.692 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.843 12.292 0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.508 9.646 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.155 10.113 -0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.635 11.390 -1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.687 10.266 -2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.573 11.951 -1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.420 13.082 -1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.060 13.063 -3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.918 11.678 -3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.612 13.709 -4.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.905 13.030 -4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.074 14.372 -3.441 1.00 0.00 H new ATOM 441 N MET A 31 -8.485 10.400 3.196 1.00 0.00 N ATOM 442 CA MET A 31 -8.612 9.796 4.509 1.00 0.00 C ATOM 443 C MET A 31 -7.232 9.738 5.173 1.00 0.00 C ATOM 444 O MET A 31 -6.273 10.321 4.663 1.00 0.00 O ATOM 445 CB MET A 31 -9.260 8.415 4.385 1.00 0.00 C ATOM 446 CG MET A 31 -8.503 7.409 3.537 1.00 0.00 C ATOM 447 SD MET A 31 -9.554 6.091 2.878 1.00 0.00 S ATOM 448 CE MET A 31 -10.643 6.967 1.765 1.00 0.00 C ATOM 0 H MET A 31 -7.514 10.460 2.890 1.00 0.00 H new ATOM 0 HA MET A 31 -9.261 10.398 5.145 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.383 8.000 5.385 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.259 8.538 3.966 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.024 7.931 2.708 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.708 6.965 4.136 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.036 6.275 1.020 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.469 7.399 2.330 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.090 7.762 1.265 1.00 0.00 H new ATOM 458 N SER A 32 -7.131 9.013 6.285 1.00 0.00 N ATOM 459 CA SER A 32 -5.892 8.706 7.000 1.00 0.00 C ATOM 460 C SER A 32 -5.622 7.204 6.876 1.00 0.00 C ATOM 461 O SER A 32 -6.502 6.482 6.394 1.00 0.00 O ATOM 462 CB SER A 32 -6.048 9.170 8.450 1.00 0.00 C ATOM 463 OG SER A 32 -6.629 10.464 8.516 1.00 0.00 O ATOM 0 H SER A 32 -7.950 8.603 6.734 1.00 0.00 H new ATOM 0 HA SER A 32 -5.032 9.227 6.579 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.670 8.461 8.996 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.073 9.181 8.938 1.00 0.00 H new ATOM 0 HG SER A 32 -6.719 10.735 9.454 1.00 0.00 H new ATOM 469 N VAL A 33 -4.439 6.727 7.291 1.00 0.00 N ATOM 470 CA VAL A 33 -4.058 5.320 7.142 1.00 0.00 C ATOM 471 C VAL A 33 -5.154 4.428 7.709 1.00 0.00 C ATOM 472 O VAL A 33 -5.645 3.588 6.964 1.00 0.00 O ATOM 473 CB VAL A 33 -2.680 5.004 7.770 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.374 3.493 7.877 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.555 5.633 6.938 1.00 0.00 C ATOM 0 H VAL A 33 -3.725 7.304 7.736 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.950 5.114 6.077 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.726 5.420 8.776 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.391 3.352 8.327 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.130 3.012 8.498 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.385 3.048 6.882 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.592 5.401 7.394 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.583 5.231 5.925 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.689 6.714 6.903 1.00 0.00 H new ATOM 485 N SER A 34 -5.534 4.573 8.984 1.00 0.00 N ATOM 486 CA SER A 34 -6.383 3.554 9.611 1.00 0.00 C ATOM 487 C SER A 34 -7.730 3.413 8.906 1.00 0.00 C ATOM 488 O SER A 34 -8.267 2.307 8.803 1.00 0.00 O ATOM 489 CB SER A 34 -6.598 3.813 11.100 1.00 0.00 C ATOM 490 OG SER A 34 -5.414 3.575 11.832 1.00 0.00 O ATOM 0 H SER A 34 -5.278 5.357 9.584 1.00 0.00 H new ATOM 0 HA SER A 34 -5.842 2.614 9.506 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.922 4.843 11.250 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.396 3.170 11.473 1.00 0.00 H new ATOM 0 HG SER A 34 -5.577 3.749 12.783 1.00 0.00 H new ATOM 496 N LYS A 35 -8.237 4.526 8.378 1.00 0.00 N ATOM 497 CA LYS A 35 -9.406 4.554 7.530 1.00 0.00 C ATOM 498 C LYS A 35 -9.141 3.730 6.269 1.00 0.00 C ATOM 499 O LYS A 35 -9.669 2.626 6.179 1.00 0.00 O ATOM 500 CB LYS A 35 -9.801 6.012 7.330 1.00 0.00 C ATOM 501 CG LYS A 35 -11.006 6.146 6.402 1.00 0.00 C ATOM 502 CD LYS A 35 -11.844 7.361 6.779 1.00 0.00 C ATOM 503 CE LYS A 35 -12.700 7.815 5.600 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.548 8.962 5.951 1.00 0.00 N ATOM 0 H LYS A 35 -7.831 5.448 8.537 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.278 4.073 7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.033 6.462 8.295 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.958 6.564 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.668 6.237 5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.617 5.245 6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.484 7.118 7.627 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.191 8.175 7.095 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.054 8.083 4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.327 6.988 5.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.114 9.241 5.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.182 8.699 6.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.949 9.760 6.245 1.00 0.00 H new ATOM 518 N ALA A 36 -8.320 4.195 5.319 1.00 0.00 N ATOM 519 CA ALA A 36 -8.051 3.471 4.076 1.00 0.00 C ATOM 520 C ALA A 36 -7.633 2.016 4.267 1.00 0.00 C ATOM 521 O ALA A 36 -8.114 1.168 3.527 1.00 0.00 O ATOM 522 CB ALA A 36 -6.935 4.174 3.291 1.00 0.00 C ATOM 0 H ALA A 36 -7.825 5.084 5.393 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.999 3.472 3.539 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.741 3.629 2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.243 5.192 3.054 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.027 4.201 3.894 1.00 0.00 H new ATOM 528 N GLN A 37 -6.788 1.706 5.250 1.00 0.00 N ATOM 529 CA GLN A 37 -6.468 0.356 5.681 1.00 0.00 C ATOM 530 C GLN A 37 -7.751 -0.457 5.748 1.00 0.00 C ATOM 531 O GLN A 37 -7.835 -1.498 5.106 1.00 0.00 O ATOM 532 CB GLN A 37 -5.727 0.439 7.029 1.00 0.00 C ATOM 533 CG GLN A 37 -5.810 -0.804 7.939 1.00 0.00 C ATOM 534 CD GLN A 37 -6.060 -0.462 9.407 1.00 0.00 C ATOM 535 OE1 GLN A 37 -5.438 0.417 9.995 1.00 0.00 O ATOM 536 NE2 GLN A 37 -6.971 -1.165 10.049 1.00 0.00 N ATOM 0 H GLN A 37 -6.292 2.419 5.785 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.808 -0.151 4.977 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.676 0.645 6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.119 1.293 7.582 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.610 -1.454 7.583 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.881 -1.368 7.858 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.489 -1.896 9.561 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.159 -0.978 11.034 1.00 0.00 H new ATOM 545 N SER A 38 -8.735 -0.010 6.523 1.00 0.00 N ATOM 546 CA SER A 38 -9.935 -0.786 6.721 1.00 0.00 C ATOM 547 C SER A 38 -10.870 -0.716 5.504 1.00 0.00 C ATOM 548 O SER A 38 -11.666 -1.636 5.307 1.00 0.00 O ATOM 549 CB SER A 38 -10.633 -0.282 7.981 1.00 0.00 C ATOM 550 OG SER A 38 -11.473 -1.302 8.495 1.00 0.00 O ATOM 0 H SER A 38 -8.717 0.882 7.018 1.00 0.00 H new ATOM 0 HA SER A 38 -9.666 -1.836 6.840 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.894 0.007 8.728 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.220 0.608 7.753 1.00 0.00 H new ATOM 0 HG SER A 38 -11.921 -0.980 9.305 1.00 0.00 H new ATOM 556 N ILE A 39 -10.812 0.357 4.705 1.00 0.00 N ATOM 557 CA ILE A 39 -11.626 0.500 3.501 1.00 0.00 C ATOM 558 C ILE A 39 -11.154 -0.522 2.465 1.00 0.00 C ATOM 559 O ILE A 39 -11.921 -1.401 2.080 1.00 0.00 O ATOM 560 CB ILE A 39 -11.670 1.961 2.986 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.327 2.838 4.074 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.439 2.046 1.655 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.761 4.241 3.659 1.00 0.00 C ATOM 0 H ILE A 39 -10.196 1.151 4.880 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.668 0.280 3.731 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.660 2.321 2.792 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.202 2.310 4.453 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.627 2.931 4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.458 3.080 1.311 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.944 1.424 0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.460 1.694 1.802 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.207 4.751 4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.893 4.803 3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.493 4.172 2.855 1.00 0.00 H new ATOM 575 N TYR A 40 -9.897 -0.407 2.040 1.00 0.00 N ATOM 576 CA TYR A 40 -9.263 -1.185 0.985 1.00 0.00 C ATOM 577 C TYR A 40 -8.827 -2.564 1.497 1.00 0.00 C ATOM 578 O TYR A 40 -8.487 -3.443 0.703 1.00 0.00 O ATOM 579 CB TYR A 40 -8.051 -0.393 0.462 1.00 0.00 C ATOM 580 CG TYR A 40 -8.390 0.892 -0.291 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.837 2.044 0.392 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.159 0.978 -1.677 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.130 3.233 -0.297 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.411 2.171 -2.363 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.949 3.284 -1.694 1.00 0.00 C ATOM 586 OH TYR A 40 -9.265 4.406 -2.387 1.00 0.00 O ATOM 0 H TYR A 40 -9.258 0.274 2.450 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.977 -1.353 0.179 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.409 -0.142 1.307 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.472 -1.039 -0.197 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.956 2.011 1.465 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.785 0.118 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.490 4.099 0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.190 2.237 -3.418 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.076 4.267 -3.339 1.00 0.00 H new ATOM 596 N GLY A 41 -8.833 -2.781 2.814 1.00 0.00 N ATOM 597 CA GLY A 41 -8.489 -4.041 3.451 1.00 0.00 C ATOM 598 C GLY A 41 -6.985 -4.303 3.471 1.00 0.00 C ATOM 599 O GLY A 41 -6.562 -5.460 3.434 1.00 0.00 O ATOM 0 H GLY A 41 -9.087 -2.055 3.484 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.867 -4.041 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.988 -4.856 2.927 1.00 0.00 H new ATOM 603 N ILE A 42 -6.163 -3.260 3.537 1.00 0.00 N ATOM 604 CA ILE A 42 -4.707 -3.377 3.597 1.00 0.00 C ATOM 605 C ILE A 42 -4.347 -3.447 5.094 1.00 0.00 C ATOM 606 O ILE A 42 -5.109 -2.940 5.923 1.00 0.00 O ATOM 607 CB ILE A 42 -4.071 -2.168 2.865 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.679 -1.979 1.451 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.533 -2.226 2.848 1.00 0.00 C ATOM 610 CD1 ILE A 42 -3.725 -1.727 0.286 1.00 0.00 C ATOM 0 H ILE A 42 -6.493 -2.295 3.551 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.323 -4.266 3.097 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.323 -1.278 3.441 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.263 -2.869 1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -5.377 -1.143 1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.142 -1.355 2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.158 -2.231 3.871 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.209 -3.133 2.338 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.297 -1.616 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.156 -0.816 0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -3.040 -2.569 0.188 1.00 0.00 H new ATOM 622 N PRO A 43 -3.251 -4.107 5.502 1.00 0.00 N ATOM 623 CA PRO A 43 -2.784 -4.053 6.887 1.00 0.00 C ATOM 624 C PRO A 43 -2.356 -2.633 7.260 1.00 0.00 C ATOM 625 O PRO A 43 -1.869 -1.905 6.395 1.00 0.00 O ATOM 626 CB PRO A 43 -1.575 -4.992 6.944 1.00 0.00 C ATOM 627 CG PRO A 43 -1.721 -5.877 5.709 1.00 0.00 C ATOM 628 CD PRO A 43 -2.380 -4.949 4.703 1.00 0.00 C ATOM 0 HA PRO A 43 -3.569 -4.345 7.584 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.638 -4.435 6.925 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.575 -5.584 7.859 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.756 -6.238 5.354 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.335 -6.755 5.911 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.640 -4.357 4.165 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.944 -5.509 3.957 1.00 0.00 H new ATOM 636 N HIS A 44 -2.443 -2.263 8.541 1.00 0.00 N ATOM 637 CA HIS A 44 -1.994 -0.950 8.992 1.00 0.00 C ATOM 638 C HIS A 44 -0.485 -0.840 8.821 1.00 0.00 C ATOM 639 O HIS A 44 -0.007 0.121 8.229 1.00 0.00 O ATOM 640 CB HIS A 44 -2.358 -0.708 10.459 1.00 0.00 C ATOM 641 CG HIS A 44 -2.145 0.727 10.876 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.074 1.731 10.763 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.023 1.267 11.449 1.00 0.00 C ATOM 644 CE1 HIS A 44 -2.521 2.861 11.231 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.285 2.620 11.704 1.00 0.00 N ATOM 0 H HIS A 44 -2.820 -2.856 9.280 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.496 -0.195 8.387 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.401 -0.980 10.621 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.757 -1.360 11.092 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.018 1.635 10.389 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.103 0.744 11.665 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.001 3.828 11.228 1.00 0.00 H new ATOM 653 N SER A 45 0.254 -1.831 9.325 1.00 0.00 N ATOM 654 CA SER A 45 1.706 -1.860 9.301 1.00 0.00 C ATOM 655 C SER A 45 2.234 -1.765 7.872 1.00 0.00 C ATOM 656 O SER A 45 3.208 -1.051 7.622 1.00 0.00 O ATOM 657 CB SER A 45 2.185 -3.131 10.018 1.00 0.00 C ATOM 658 OG SER A 45 1.383 -4.261 9.696 1.00 0.00 O ATOM 0 H SER A 45 -0.157 -2.652 9.770 1.00 0.00 H new ATOM 0 HA SER A 45 2.104 -0.993 9.828 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.221 -3.332 9.745 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.165 -2.968 11.096 1.00 0.00 H new ATOM 0 HG SER A 45 1.722 -5.049 10.171 1.00 0.00 H new ATOM 664 N THR A 46 1.607 -2.477 6.935 1.00 0.00 N ATOM 665 CA THR A 46 1.994 -2.406 5.542 1.00 0.00 C ATOM 666 C THR A 46 1.599 -1.039 4.964 1.00 0.00 C ATOM 667 O THR A 46 2.440 -0.396 4.340 1.00 0.00 O ATOM 668 CB THR A 46 1.397 -3.600 4.778 1.00 0.00 C ATOM 669 OG1 THR A 46 1.565 -4.809 5.505 1.00 0.00 O ATOM 670 CG2 THR A 46 2.077 -3.811 3.424 1.00 0.00 C ATOM 0 H THR A 46 0.828 -3.108 7.125 1.00 0.00 H new ATOM 0 HA THR A 46 3.076 -2.483 5.436 1.00 0.00 H new ATOM 0 HB THR A 46 0.342 -3.364 4.641 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.323 -5.569 4.936 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.624 -4.664 2.919 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.952 -2.918 2.811 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.139 -4.001 3.576 1.00 0.00 H new ATOM 678 N LEU A 47 0.349 -0.584 5.119 1.00 0.00 N ATOM 679 CA LEU A 47 -0.145 0.655 4.529 1.00 0.00 C ATOM 680 C LEU A 47 0.695 1.836 4.989 1.00 0.00 C ATOM 681 O LEU A 47 1.118 2.595 4.127 1.00 0.00 O ATOM 682 CB LEU A 47 -1.643 0.882 4.811 1.00 0.00 C ATOM 683 CG LEU A 47 -2.173 2.128 4.071 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.262 1.907 2.563 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.602 2.470 4.470 1.00 0.00 C ATOM 0 H LEU A 47 -0.354 -1.078 5.668 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.047 0.564 3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.210 0.004 4.501 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.799 1.000 5.883 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.467 2.914 4.337 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.640 2.811 2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.272 1.675 2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.938 1.077 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.931 3.354 3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.257 1.632 4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.643 2.670 5.541 1.00 0.00 H new ATOM 697 N GLU A 48 0.980 1.955 6.290 1.00 0.00 N ATOM 698 CA GLU A 48 1.891 2.948 6.859 1.00 0.00 C ATOM 699 C GLU A 48 3.158 2.991 6.015 1.00 0.00 C ATOM 700 O GLU A 48 3.394 3.959 5.296 1.00 0.00 O ATOM 701 CB GLU A 48 2.249 2.583 8.315 1.00 0.00 C ATOM 702 CG GLU A 48 1.326 3.228 9.345 1.00 0.00 C ATOM 703 CD GLU A 48 1.739 4.663 9.671 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.719 4.828 10.435 1.00 0.00 O ATOM 705 OE2 GLU A 48 1.108 5.612 9.175 1.00 0.00 O ATOM 0 H GLU A 48 0.570 1.343 6.996 1.00 0.00 H new ATOM 0 HA GLU A 48 1.406 3.924 6.859 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.210 1.500 8.431 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.276 2.888 8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.303 3.223 8.968 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.332 2.633 10.259 1.00 0.00 H new ATOM 712 N TYR A 49 3.943 1.915 6.068 1.00 0.00 N ATOM 713 CA TYR A 49 5.229 1.814 5.401 1.00 0.00 C ATOM 714 C TYR A 49 5.111 2.218 3.934 1.00 0.00 C ATOM 715 O TYR A 49 5.916 3.003 3.444 1.00 0.00 O ATOM 716 CB TYR A 49 5.729 0.368 5.542 1.00 0.00 C ATOM 717 CG TYR A 49 6.881 0.007 4.628 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.218 0.232 4.999 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.584 -0.530 3.367 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.256 -0.069 4.098 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.607 -0.830 2.457 1.00 0.00 C ATOM 722 CZ TYR A 49 8.948 -0.575 2.813 1.00 0.00 C ATOM 723 OH TYR A 49 9.935 -0.775 1.900 1.00 0.00 O ATOM 0 H TYR A 49 3.692 1.075 6.588 1.00 0.00 H new ATOM 0 HA TYR A 49 5.945 2.495 5.861 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.036 0.203 6.575 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.899 -0.310 5.344 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.448 0.635 5.974 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.555 -0.714 3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.285 0.086 4.387 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.371 -1.253 1.492 1.00 0.00 H new ATOM 0 HH TYR A 49 9.633 -0.468 1.019 1.00 0.00 H new ATOM 733 N LYS A 50 4.127 1.678 3.220 1.00 0.00 N ATOM 734 CA LYS A 50 3.974 1.818 1.787 1.00 0.00 C ATOM 735 C LYS A 50 3.549 3.238 1.384 1.00 0.00 C ATOM 736 O LYS A 50 4.059 3.751 0.388 1.00 0.00 O ATOM 737 CB LYS A 50 2.955 0.763 1.362 1.00 0.00 C ATOM 738 CG LYS A 50 3.435 -0.685 1.327 1.00 0.00 C ATOM 739 CD LYS A 50 4.581 -0.986 0.355 1.00 0.00 C ATOM 740 CE LYS A 50 4.559 -2.494 0.072 1.00 0.00 C ATOM 741 NZ LYS A 50 5.499 -2.926 -0.984 1.00 0.00 N ATOM 0 H LYS A 50 3.392 1.112 3.644 1.00 0.00 H new ATOM 0 HA LYS A 50 4.925 1.663 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.103 0.822 2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.591 1.024 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.752 -0.967 2.331 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.589 -1.322 1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.459 -0.420 -0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.537 -0.690 0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.794 -3.029 0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.548 -2.784 -0.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.424 -3.955 -1.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.264 -2.445 -1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.471 -2.682 -0.705 1.00 0.00 H new ATOM 755 N VAL A 51 2.691 3.907 2.156 1.00 0.00 N ATOM 756 CA VAL A 51 2.459 5.346 2.035 1.00 0.00 C ATOM 757 C VAL A 51 3.799 6.058 2.224 1.00 0.00 C ATOM 758 O VAL A 51 4.228 6.826 1.366 1.00 0.00 O ATOM 759 CB VAL A 51 1.405 5.809 3.071 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.265 7.331 3.115 1.00 0.00 C ATOM 761 CG2 VAL A 51 -0.003 5.274 2.794 1.00 0.00 C ATOM 0 H VAL A 51 2.135 3.463 2.887 1.00 0.00 H new ATOM 0 HA VAL A 51 2.061 5.593 1.051 1.00 0.00 H new ATOM 0 HB VAL A 51 1.784 5.411 4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.515 7.606 3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.222 7.777 3.385 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.958 7.697 2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.688 5.639 3.559 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.337 5.618 1.815 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.012 4.184 2.810 1.00 0.00 H new ATOM 771 N LYS A 52 4.455 5.801 3.354 1.00 0.00 N ATOM 772 CA LYS A 52 5.617 6.525 3.871 1.00 0.00 C ATOM 773 C LYS A 52 6.828 6.385 2.968 1.00 0.00 C ATOM 774 O LYS A 52 7.660 7.289 2.927 1.00 0.00 O ATOM 775 CB LYS A 52 5.834 6.066 5.321 1.00 0.00 C ATOM 776 CG LYS A 52 4.670 6.624 6.170 1.00 0.00 C ATOM 777 CD LYS A 52 4.341 5.820 7.435 1.00 0.00 C ATOM 778 CE LYS A 52 4.782 6.471 8.745 1.00 0.00 C ATOM 779 NZ LYS A 52 6.227 6.760 8.784 1.00 0.00 N ATOM 0 H LYS A 52 4.174 5.038 3.970 1.00 0.00 H new ATOM 0 HA LYS A 52 5.440 7.601 3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.861 4.978 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.790 6.429 5.698 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.911 7.646 6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.777 6.672 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.264 5.655 7.473 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.811 4.840 7.357 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.227 7.398 8.889 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.525 5.814 9.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.471 7.185 9.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.761 5.877 8.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.469 7.423 8.020 1.00 0.00 H new ATOM 793 N GLU A 53 6.864 5.313 2.190 1.00 0.00 N ATOM 794 CA GLU A 53 7.717 5.039 1.066 1.00 0.00 C ATOM 795 C GLU A 53 7.424 6.043 -0.045 1.00 0.00 C ATOM 796 O GLU A 53 8.228 6.938 -0.314 1.00 0.00 O ATOM 797 CB GLU A 53 7.471 3.591 0.635 1.00 0.00 C ATOM 798 CG GLU A 53 8.251 2.577 1.477 1.00 0.00 C ATOM 799 CD GLU A 53 9.400 1.916 0.729 1.00 0.00 C ATOM 800 OE1 GLU A 53 9.146 0.942 -0.025 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.567 2.309 0.955 1.00 0.00 O ATOM 0 H GLU A 53 6.223 4.537 2.358 1.00 0.00 H new ATOM 0 HA GLU A 53 8.771 5.148 1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.406 3.372 0.707 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.750 3.477 -0.412 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.645 3.079 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.566 1.805 1.828 1.00 0.00 H new ATOM 808 N ARG A 54 6.290 5.907 -0.737 1.00 0.00 N ATOM 809 CA ARG A 54 6.029 6.711 -1.932 1.00 0.00 C ATOM 810 C ARG A 54 5.854 8.202 -1.636 1.00 0.00 C ATOM 811 O ARG A 54 5.951 9.015 -2.556 1.00 0.00 O ATOM 812 CB ARG A 54 4.867 6.119 -2.730 1.00 0.00 C ATOM 813 CG ARG A 54 5.229 4.741 -3.309 1.00 0.00 C ATOM 814 CD ARG A 54 4.788 4.611 -4.769 1.00 0.00 C ATOM 815 NE ARG A 54 5.584 3.594 -5.469 1.00 0.00 N ATOM 816 CZ ARG A 54 5.393 3.150 -6.712 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.313 3.481 -7.411 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.331 2.379 -7.251 1.00 0.00 N ATOM 0 H ARG A 54 5.545 5.254 -0.493 1.00 0.00 H new ATOM 0 HA ARG A 54 6.921 6.662 -2.557 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.992 6.027 -2.087 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.597 6.796 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.306 4.587 -3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.756 3.960 -2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.732 4.345 -4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.895 5.572 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 54 6.362 3.186 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.605 4.089 -6.999 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.192 3.127 -8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.167 2.143 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.215 2.023 -8.200 1.00 0.00 H new