USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 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 37 GLN : amide:sc= -0.21 K(o=-0.94,f=-2.2) USER MOD Set 1.2: A 44 HIS : no HE2:sc= -0.726 K(o=-0.94,f=-1.9) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00778 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 168:sc= -0.158 (180deg=-0.227) USER MOD Single : A 28 SER OG : rot 85:sc= 0.45 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 162:sc= -0.0231 (180deg=-0.328) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.00859 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= -0.102 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot 58:sc= 1.24 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.526 -7.147 -1.100 1.00 0.00 N ATOM 184 CA TYR A 14 -5.516 -6.100 -2.093 1.00 0.00 C ATOM 185 C TYR A 14 -4.678 -6.529 -3.298 1.00 0.00 C ATOM 186 O TYR A 14 -3.730 -7.311 -3.184 1.00 0.00 O ATOM 187 CB TYR A 14 -4.985 -4.828 -1.427 1.00 0.00 C ATOM 188 CG TYR A 14 -3.609 -4.967 -0.807 1.00 0.00 C ATOM 189 CD1 TYR A 14 -3.454 -5.406 0.523 1.00 0.00 C ATOM 190 CD2 TYR A 14 -2.476 -4.660 -1.574 1.00 0.00 C ATOM 191 CE1 TYR A 14 -2.164 -5.560 1.061 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.189 -4.791 -1.038 1.00 0.00 C ATOM 193 CZ TYR A 14 -1.026 -5.239 0.287 1.00 0.00 C ATOM 194 OH TYR A 14 0.219 -5.342 0.819 1.00 0.00 O ATOM 0 HA TYR A 14 -6.519 -5.902 -2.472 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.956 -4.030 -2.169 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.688 -4.518 -0.654 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.323 -5.623 1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.598 -4.318 -2.591 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.042 -5.925 2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.325 -4.549 -1.639 1.00 0.00 H new ATOM 0 HH TYR A 14 0.884 -5.083 0.147 1.00 0.00 H new ATOM 204 N ASN A 15 -5.016 -5.996 -4.471 1.00 0.00 N ATOM 205 CA ASN A 15 -4.207 -6.154 -5.675 1.00 0.00 C ATOM 206 C ASN A 15 -3.000 -5.238 -5.595 1.00 0.00 C ATOM 207 O ASN A 15 -3.056 -4.200 -4.935 1.00 0.00 O ATOM 208 CB ASN A 15 -4.995 -5.827 -6.953 1.00 0.00 C ATOM 209 CG ASN A 15 -6.255 -6.659 -7.139 1.00 0.00 C ATOM 210 OD1 ASN A 15 -6.416 -7.730 -6.563 1.00 0.00 O ATOM 211 ND2 ASN A 15 -7.182 -6.159 -7.929 1.00 0.00 N ATOM 0 H ASN A 15 -5.861 -5.442 -4.612 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.900 -7.199 -5.727 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.269 -4.772 -6.938 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.345 -5.975 -7.815 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -8.056 -6.664 -8.073 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.026 -5.267 -8.397 1.00 0.00 H new ATOM 218 N SER A 16 -1.949 -5.543 -6.353 1.00 0.00 N ATOM 219 CA SER A 16 -0.780 -4.678 -6.457 1.00 0.00 C ATOM 220 C SER A 16 -1.120 -3.268 -6.956 1.00 0.00 C ATOM 221 O SER A 16 -0.331 -2.340 -6.778 1.00 0.00 O ATOM 222 CB SER A 16 0.248 -5.328 -7.382 1.00 0.00 C ATOM 223 OG SER A 16 0.396 -6.705 -7.101 1.00 0.00 O ATOM 0 H SER A 16 -1.885 -6.395 -6.910 1.00 0.00 H new ATOM 0 HA SER A 16 -0.370 -4.562 -5.454 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.060 -5.198 -8.419 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.209 -4.827 -7.270 1.00 0.00 H new ATOM 0 HG SER A 16 1.059 -7.094 -7.710 1.00 0.00 H new ATOM 229 N GLU A 17 -2.273 -3.125 -7.606 1.00 0.00 N ATOM 230 CA GLU A 17 -2.876 -1.879 -8.044 1.00 0.00 C ATOM 231 C GLU A 17 -3.498 -1.180 -6.832 1.00 0.00 C ATOM 232 O GLU A 17 -3.103 -0.072 -6.499 1.00 0.00 O ATOM 233 CB GLU A 17 -3.937 -2.200 -9.113 1.00 0.00 C ATOM 234 CG GLU A 17 -3.398 -3.060 -10.266 1.00 0.00 C ATOM 235 CD GLU A 17 -2.318 -2.352 -11.082 1.00 0.00 C ATOM 236 OE1 GLU A 17 -2.578 -1.263 -11.636 1.00 0.00 O ATOM 237 OE2 GLU A 17 -1.196 -2.902 -11.179 1.00 0.00 O ATOM 0 H GLU A 17 -2.844 -3.933 -7.854 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.133 -1.212 -8.480 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.772 -2.719 -8.642 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.329 -1.267 -9.518 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.991 -3.987 -9.862 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.222 -3.334 -10.924 1.00 0.00 H new ATOM 244 N ILE A 18 -4.429 -1.856 -6.142 1.00 0.00 N ATOM 245 CA ILE A 18 -5.197 -1.383 -4.981 1.00 0.00 C ATOM 246 C ILE A 18 -4.280 -0.760 -3.933 1.00 0.00 C ATOM 247 O ILE A 18 -4.685 0.184 -3.262 1.00 0.00 O ATOM 248 CB ILE A 18 -5.990 -2.565 -4.368 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.049 -3.135 -5.328 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.636 -2.285 -2.996 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.364 -2.356 -5.322 1.00 0.00 C ATOM 0 H ILE A 18 -4.682 -2.811 -6.397 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.893 -0.614 -5.314 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.215 -3.312 -4.199 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.644 -3.140 -6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.250 -4.172 -5.060 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.166 -3.174 -2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.861 -2.026 -2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.338 -1.456 -3.087 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.062 -2.815 -6.022 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.792 -2.372 -4.320 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.177 -1.324 -5.620 1.00 0.00 H new ATOM 263 N LEU A 19 -3.069 -1.292 -3.770 1.00 0.00 N ATOM 264 CA LEU A 19 -2.107 -0.726 -2.842 1.00 0.00 C ATOM 265 C LEU A 19 -1.785 0.730 -3.170 1.00 0.00 C ATOM 266 O LEU A 19 -1.845 1.573 -2.278 1.00 0.00 O ATOM 267 CB LEU A 19 -0.872 -1.628 -2.757 1.00 0.00 C ATOM 268 CG LEU A 19 0.227 -1.079 -1.837 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.264 -0.830 -0.401 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.352 -2.110 -1.777 1.00 0.00 C ATOM 0 H LEU A 19 -2.736 -2.115 -4.272 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.549 -0.695 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.175 -2.612 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.462 -1.764 -3.758 1.00 0.00 H new ATOM 0 HG LEU A 19 0.555 -0.124 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.557 -0.442 0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.078 -0.105 -0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.620 -1.766 0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.147 -1.743 -1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.965 -3.049 -1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.748 -2.275 -2.779 1.00 0.00 H new ATOM 282 N GLU A 20 -1.479 1.039 -4.429 1.00 0.00 N ATOM 283 CA GLU A 20 -1.174 2.403 -4.836 1.00 0.00 C ATOM 284 C GLU A 20 -2.412 3.288 -4.667 1.00 0.00 C ATOM 285 O GLU A 20 -2.272 4.431 -4.246 1.00 0.00 O ATOM 286 CB GLU A 20 -0.642 2.440 -6.278 1.00 0.00 C ATOM 287 CG GLU A 20 0.689 1.689 -6.451 1.00 0.00 C ATOM 288 CD GLU A 20 1.829 2.281 -5.614 1.00 0.00 C ATOM 289 OE1 GLU A 20 2.242 3.438 -5.867 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.333 1.568 -4.710 1.00 0.00 O ATOM 0 H GLU A 20 -1.437 0.357 -5.186 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.386 2.796 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.387 2.005 -6.945 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.509 3.478 -6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.548 0.644 -6.174 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.973 1.704 -7.503 1.00 0.00 H new ATOM 297 N GLU A 21 -3.620 2.776 -4.909 1.00 0.00 N ATOM 298 CA GLU A 21 -4.885 3.479 -4.710 1.00 0.00 C ATOM 299 C GLU A 21 -5.082 3.867 -3.250 1.00 0.00 C ATOM 300 O GLU A 21 -5.368 5.021 -2.944 1.00 0.00 O ATOM 301 CB GLU A 21 -6.037 2.596 -5.142 1.00 0.00 C ATOM 302 CG GLU A 21 -5.923 1.930 -6.499 1.00 0.00 C ATOM 303 CD GLU A 21 -6.009 2.918 -7.652 1.00 0.00 C ATOM 304 OE1 GLU A 21 -5.068 3.710 -7.877 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.011 2.873 -8.392 1.00 0.00 O ATOM 0 H GLU A 21 -3.747 1.827 -5.261 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.858 4.387 -5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.166 1.816 -4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.946 3.198 -5.135 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.976 1.394 -6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.716 1.189 -6.602 1.00 0.00 H new ATOM 312 N ALA A 22 -4.929 2.897 -2.354 1.00 0.00 N ATOM 313 CA ALA A 22 -5.081 3.053 -0.908 1.00 0.00 C ATOM 314 C ALA A 22 -4.009 3.960 -0.308 1.00 0.00 C ATOM 315 O ALA A 22 -4.206 4.523 0.766 1.00 0.00 O ATOM 316 CB ALA A 22 -4.987 1.675 -0.264 1.00 0.00 C ATOM 0 H ALA A 22 -4.686 1.944 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.048 3.518 -0.715 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.098 1.770 0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.778 1.036 -0.655 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.017 1.232 -0.491 1.00 0.00 H new ATOM 322 N ILE A 23 -2.879 4.117 -0.984 1.00 0.00 N ATOM 323 CA ILE A 23 -1.901 5.138 -0.658 1.00 0.00 C ATOM 324 C ILE A 23 -2.428 6.470 -1.199 1.00 0.00 C ATOM 325 O ILE A 23 -2.497 7.437 -0.447 1.00 0.00 O ATOM 326 CB ILE A 23 -0.545 4.680 -1.217 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.040 3.507 -0.350 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.513 5.788 -1.251 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.932 2.631 -1.135 1.00 0.00 C ATOM 0 H ILE A 23 -2.616 3.534 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.747 5.288 0.411 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.700 4.380 -2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.452 3.894 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.886 2.908 -0.013 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.443 5.391 -1.657 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.163 6.606 -1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.687 6.156 -0.240 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.274 1.811 -0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.429 2.227 -2.014 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.788 3.228 -1.449 1.00 0.00 H new ATOM 341 N SER A 24 -2.875 6.508 -2.456 1.00 0.00 N ATOM 342 CA SER A 24 -3.440 7.662 -3.144 1.00 0.00 C ATOM 343 C SER A 24 -4.575 8.327 -2.363 1.00 0.00 C ATOM 344 O SER A 24 -4.622 9.553 -2.328 1.00 0.00 O ATOM 345 CB SER A 24 -3.919 7.240 -4.543 1.00 0.00 C ATOM 346 OG SER A 24 -3.003 7.662 -5.533 1.00 0.00 O ATOM 0 H SER A 24 -2.849 5.682 -3.054 1.00 0.00 H new ATOM 0 HA SER A 24 -2.652 8.410 -3.230 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.032 6.157 -4.583 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.901 7.670 -4.742 1.00 0.00 H new ATOM 0 HG SER A 24 -3.324 7.383 -6.416 1.00 0.00 H new ATOM 352 N VAL A 25 -5.486 7.575 -1.736 1.00 0.00 N ATOM 353 CA VAL A 25 -6.529 8.170 -0.903 1.00 0.00 C ATOM 354 C VAL A 25 -5.867 8.994 0.203 1.00 0.00 C ATOM 355 O VAL A 25 -6.075 10.194 0.294 1.00 0.00 O ATOM 356 CB VAL A 25 -7.555 7.124 -0.379 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.832 7.104 -1.208 1.00 0.00 C ATOM 358 CG2 VAL A 25 -7.039 5.722 -0.282 1.00 0.00 C ATOM 0 H VAL A 25 -5.520 6.557 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.134 8.842 -1.512 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.760 7.468 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.517 6.359 -0.804 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.303 8.086 -1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.591 6.853 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.827 5.069 0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.724 5.381 -1.268 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.190 5.693 0.400 1.00 0.00 H new ATOM 368 N VAL A 26 -5.049 8.371 1.032 1.00 0.00 N ATOM 369 CA VAL A 26 -4.431 8.970 2.212 1.00 0.00 C ATOM 370 C VAL A 26 -3.536 10.143 1.816 1.00 0.00 C ATOM 371 O VAL A 26 -3.684 11.241 2.349 1.00 0.00 O ATOM 372 CB VAL A 26 -3.680 7.883 3.007 1.00 0.00 C ATOM 373 CG1 VAL A 26 -3.080 8.426 4.311 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.639 6.736 3.356 1.00 0.00 C ATOM 0 H VAL A 26 -4.783 7.395 0.901 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.201 9.381 2.865 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.866 7.531 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.562 7.623 4.835 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.375 9.225 4.082 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.877 8.816 4.943 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.102 5.971 3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.461 7.120 3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.035 6.301 2.438 1.00 0.00 H new ATOM 384 N MET A 27 -2.643 9.925 0.853 1.00 0.00 N ATOM 385 CA MET A 27 -1.714 10.911 0.329 1.00 0.00 C ATOM 386 C MET A 27 -2.452 12.158 -0.133 1.00 0.00 C ATOM 387 O MET A 27 -2.100 13.266 0.272 1.00 0.00 O ATOM 388 CB MET A 27 -0.957 10.287 -0.839 1.00 0.00 C ATOM 389 CG MET A 27 0.108 9.309 -0.349 1.00 0.00 C ATOM 390 SD MET A 27 1.781 9.978 -0.429 1.00 0.00 S ATOM 391 CE MET A 27 2.664 8.505 -0.979 1.00 0.00 C ATOM 0 H MET A 27 -2.547 9.016 0.400 1.00 0.00 H new ATOM 0 HA MET A 27 -1.018 11.208 1.114 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.657 9.768 -1.494 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.488 11.072 -1.432 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.114 9.026 0.680 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.059 8.399 -0.947 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.673 8.779 -1.287 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.717 7.786 -0.161 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.136 8.058 -1.821 1.00 0.00 H new ATOM 401 N SER A 28 -3.485 12.002 -0.956 1.00 0.00 N ATOM 402 CA SER A 28 -4.293 13.088 -1.455 1.00 0.00 C ATOM 403 C SER A 28 -5.427 13.460 -0.477 1.00 0.00 C ATOM 404 O SER A 28 -6.380 14.123 -0.887 1.00 0.00 O ATOM 405 CB SER A 28 -4.791 12.681 -2.842 1.00 0.00 C ATOM 406 OG SER A 28 -3.795 12.023 -3.616 1.00 0.00 O ATOM 0 H SER A 28 -3.783 11.089 -1.298 1.00 0.00 H new ATOM 0 HA SER A 28 -3.705 14.002 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.654 12.024 -2.734 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.131 13.569 -3.375 1.00 0.00 H new ATOM 0 HG SER A 28 -3.787 11.068 -3.395 1.00 0.00 H new ATOM 412 N GLY A 29 -5.352 13.055 0.800 1.00 0.00 N ATOM 413 CA GLY A 29 -6.131 13.646 1.883 1.00 0.00 C ATOM 414 C GLY A 29 -7.529 13.057 2.046 1.00 0.00 C ATOM 415 O GLY A 29 -8.336 13.595 2.802 1.00 0.00 O ATOM 0 H GLY A 29 -4.740 12.299 1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.585 13.520 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.220 14.718 1.708 1.00 0.00 H new ATOM 419 N LYS A 30 -7.851 11.953 1.372 1.00 0.00 N ATOM 420 CA LYS A 30 -9.207 11.407 1.320 1.00 0.00 C ATOM 421 C LYS A 30 -9.605 10.759 2.644 1.00 0.00 C ATOM 422 O LYS A 30 -10.798 10.640 2.932 1.00 0.00 O ATOM 423 CB LYS A 30 -9.279 10.359 0.211 1.00 0.00 C ATOM 424 CG LYS A 30 -8.874 10.869 -1.181 1.00 0.00 C ATOM 425 CD LYS A 30 -9.741 11.969 -1.786 1.00 0.00 C ATOM 426 CE LYS A 30 -9.353 11.989 -3.270 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.118 12.967 -4.059 1.00 0.00 N ATOM 0 H LYS A 30 -7.171 11.408 0.842 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.897 12.228 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.634 9.522 0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.297 9.973 0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.849 11.236 -1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.872 10.022 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.802 11.755 -1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.549 12.932 -1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.290 12.214 -3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.504 10.995 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.809 12.931 -5.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.132 12.741 -4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.955 13.922 -3.680 1.00 0.00 H new ATOM 441 N MET A 31 -8.637 10.265 3.419 1.00 0.00 N ATOM 442 CA MET A 31 -8.847 9.630 4.712 1.00 0.00 C ATOM 443 C MET A 31 -7.508 9.409 5.417 1.00 0.00 C ATOM 444 O MET A 31 -6.453 9.657 4.844 1.00 0.00 O ATOM 445 CB MET A 31 -9.566 8.286 4.547 1.00 0.00 C ATOM 446 CG MET A 31 -8.892 7.292 3.628 1.00 0.00 C ATOM 447 SD MET A 31 -9.982 5.946 3.102 1.00 0.00 S ATOM 448 CE MET A 31 -11.024 6.819 1.933 1.00 0.00 C ATOM 0 H MET A 31 -7.654 10.300 3.150 1.00 0.00 H new ATOM 0 HA MET A 31 -9.469 10.291 5.316 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.674 7.829 5.531 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.572 8.476 4.172 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.522 7.816 2.747 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.024 6.870 4.135 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.529 6.100 1.288 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.767 7.405 2.475 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.411 7.484 1.325 1.00 0.00 H new ATOM 458 N SER A 32 -7.561 8.889 6.642 1.00 0.00 N ATOM 459 CA SER A 32 -6.416 8.460 7.433 1.00 0.00 C ATOM 460 C SER A 32 -5.814 7.146 6.918 1.00 0.00 C ATOM 461 O SER A 32 -6.508 6.387 6.234 1.00 0.00 O ATOM 462 CB SER A 32 -6.919 8.212 8.856 1.00 0.00 C ATOM 463 OG SER A 32 -7.737 9.274 9.320 1.00 0.00 O ATOM 0 H SER A 32 -8.446 8.750 7.130 1.00 0.00 H new ATOM 0 HA SER A 32 -5.647 9.230 7.378 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.483 7.280 8.884 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.068 8.090 9.526 1.00 0.00 H new ATOM 0 HG SER A 32 -8.041 9.079 10.231 1.00 0.00 H new ATOM 469 N VAL A 33 -4.600 6.800 7.375 1.00 0.00 N ATOM 470 CA VAL A 33 -4.042 5.449 7.232 1.00 0.00 C ATOM 471 C VAL A 33 -5.034 4.447 7.821 1.00 0.00 C ATOM 472 O VAL A 33 -5.474 3.560 7.095 1.00 0.00 O ATOM 473 CB VAL A 33 -2.636 5.314 7.872 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.067 3.883 7.826 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.633 6.255 7.192 1.00 0.00 C ATOM 0 H VAL A 33 -3.978 7.451 7.854 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.897 5.239 6.172 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.774 5.584 8.919 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.082 3.868 8.292 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.733 3.209 8.364 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.983 3.558 6.789 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.654 6.142 7.658 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.561 6.007 6.133 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.970 7.286 7.301 1.00 0.00 H new ATOM 485 N SER A 34 -5.436 4.597 9.091 1.00 0.00 N ATOM 486 CA SER A 34 -6.315 3.630 9.754 1.00 0.00 C ATOM 487 C SER A 34 -7.657 3.429 9.051 1.00 0.00 C ATOM 488 O SER A 34 -8.335 2.427 9.273 1.00 0.00 O ATOM 489 CB SER A 34 -6.540 4.015 11.222 1.00 0.00 C ATOM 490 OG SER A 34 -6.695 5.410 11.432 1.00 0.00 O ATOM 0 H SER A 34 -5.163 5.384 9.680 1.00 0.00 H new ATOM 0 HA SER A 34 -5.794 2.674 9.700 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.428 3.501 11.591 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.697 3.660 11.814 1.00 0.00 H new ATOM 0 HG SER A 34 -6.836 5.584 12.386 1.00 0.00 H new ATOM 496 N LYS A 35 -8.054 4.382 8.216 1.00 0.00 N ATOM 497 CA LYS A 35 -9.313 4.360 7.514 1.00 0.00 C ATOM 498 C LYS A 35 -9.124 3.554 6.242 1.00 0.00 C ATOM 499 O LYS A 35 -9.593 2.423 6.181 1.00 0.00 O ATOM 500 CB LYS A 35 -9.750 5.805 7.340 1.00 0.00 C ATOM 501 CG LYS A 35 -11.110 5.960 6.654 1.00 0.00 C ATOM 502 CD LYS A 35 -11.908 7.049 7.360 1.00 0.00 C ATOM 503 CE LYS A 35 -13.096 7.521 6.536 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.837 8.565 7.274 1.00 0.00 N ATOM 0 H LYS A 35 -7.490 5.206 8.010 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.124 3.863 8.046 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.790 6.283 8.319 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.997 6.335 6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.973 6.216 5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.655 5.016 6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.261 6.673 8.320 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.255 7.896 7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.753 7.914 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.755 6.681 6.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.648 8.883 6.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.178 8.176 8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.207 9.371 7.461 1.00 0.00 H new ATOM 518 N ALA A 36 -8.393 4.079 5.255 1.00 0.00 N ATOM 519 CA ALA A 36 -8.114 3.388 4.002 1.00 0.00 C ATOM 520 C ALA A 36 -7.557 1.980 4.182 1.00 0.00 C ATOM 521 O ALA A 36 -7.892 1.123 3.374 1.00 0.00 O ATOM 522 CB ALA A 36 -7.102 4.214 3.200 1.00 0.00 C ATOM 0 H ALA A 36 -7.975 5.008 5.308 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.067 3.286 3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.884 3.708 2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.519 5.200 2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.183 4.322 3.776 1.00 0.00 H new ATOM 528 N GLN A 37 -6.779 1.708 5.232 1.00 0.00 N ATOM 529 CA GLN A 37 -6.412 0.358 5.640 1.00 0.00 C ATOM 530 C GLN A 37 -7.656 -0.526 5.611 1.00 0.00 C ATOM 531 O GLN A 37 -7.711 -1.495 4.859 1.00 0.00 O ATOM 532 CB GLN A 37 -5.740 0.444 7.024 1.00 0.00 C ATOM 533 CG GLN A 37 -5.865 -0.807 7.926 1.00 0.00 C ATOM 534 CD GLN A 37 -6.475 -0.562 9.306 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.065 0.337 10.034 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.445 -1.367 9.708 1.00 0.00 N ATOM 0 H GLN A 37 -6.382 2.433 5.829 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.695 -0.100 4.959 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.681 0.656 6.877 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.164 1.294 7.558 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.471 -1.550 7.406 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.873 -1.240 8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.778 -2.111 9.094 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.860 -1.244 10.632 1.00 0.00 H new ATOM 545 N SER A 38 -8.649 -0.183 6.425 1.00 0.00 N ATOM 546 CA SER A 38 -9.843 -0.973 6.597 1.00 0.00 C ATOM 547 C SER A 38 -10.610 -1.021 5.267 1.00 0.00 C ATOM 548 O SER A 38 -11.006 -2.100 4.822 1.00 0.00 O ATOM 549 CB SER A 38 -10.650 -0.334 7.732 1.00 0.00 C ATOM 550 OG SER A 38 -11.658 -1.197 8.213 1.00 0.00 O ATOM 0 H SER A 38 -8.638 0.667 6.989 1.00 0.00 H new ATOM 0 HA SER A 38 -9.624 -2.006 6.867 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.979 -0.068 8.549 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.103 0.592 7.378 1.00 0.00 H new ATOM 0 HG SER A 38 -12.149 -0.755 8.937 1.00 0.00 H new ATOM 556 N ILE A 39 -10.782 0.139 4.611 1.00 0.00 N ATOM 557 CA ILE A 39 -11.591 0.267 3.397 1.00 0.00 C ATOM 558 C ILE A 39 -11.039 -0.634 2.283 1.00 0.00 C ATOM 559 O ILE A 39 -11.785 -1.430 1.711 1.00 0.00 O ATOM 560 CB ILE A 39 -11.778 1.742 2.963 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.361 2.551 4.143 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.691 1.827 1.724 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.922 3.928 3.795 1.00 0.00 C ATOM 0 H ILE A 39 -10.359 1.017 4.914 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.597 -0.087 3.622 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.812 2.167 2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.154 1.963 4.605 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.580 2.677 4.893 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.812 2.870 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -12.242 1.270 0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.666 1.401 1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.303 4.404 4.698 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.132 4.545 3.365 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.731 3.819 3.073 1.00 0.00 H new ATOM 575 N TYR A 40 -9.749 -0.506 1.976 1.00 0.00 N ATOM 576 CA TYR A 40 -9.095 -1.183 0.865 1.00 0.00 C ATOM 577 C TYR A 40 -8.676 -2.611 1.262 1.00 0.00 C ATOM 578 O TYR A 40 -8.479 -3.457 0.382 1.00 0.00 O ATOM 579 CB TYR A 40 -7.903 -0.324 0.391 1.00 0.00 C ATOM 580 CG TYR A 40 -8.274 0.980 -0.324 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.877 2.057 0.362 1.00 0.00 C ATOM 582 CD2 TYR A 40 -7.952 1.156 -1.682 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.262 3.231 -0.316 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.284 2.340 -2.356 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.022 3.345 -1.704 1.00 0.00 C ATOM 586 OH TYR A 40 -9.491 4.414 -2.403 1.00 0.00 O ATOM 0 H TYR A 40 -9.115 0.089 2.510 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.789 -1.293 0.032 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.286 -0.081 1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.289 -0.924 -0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -9.046 1.980 1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.441 0.367 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.737 4.038 0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -7.972 2.481 -3.380 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.232 4.329 -3.344 1.00 0.00 H new ATOM 596 N GLY A 41 -8.595 -2.910 2.563 1.00 0.00 N ATOM 597 CA GLY A 41 -8.262 -4.214 3.132 1.00 0.00 C ATOM 598 C GLY A 41 -6.759 -4.416 3.328 1.00 0.00 C ATOM 599 O GLY A 41 -6.270 -5.550 3.360 1.00 0.00 O ATOM 0 H GLY A 41 -8.770 -2.209 3.283 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.766 -4.324 4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.646 -4.998 2.479 1.00 0.00 H new ATOM 603 N ILE A 42 -6.008 -3.323 3.442 1.00 0.00 N ATOM 604 CA ILE A 42 -4.556 -3.334 3.580 1.00 0.00 C ATOM 605 C ILE A 42 -4.244 -3.368 5.087 1.00 0.00 C ATOM 606 O ILE A 42 -5.017 -2.815 5.869 1.00 0.00 O ATOM 607 CB ILE A 42 -3.957 -2.110 2.841 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.574 -1.999 1.421 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.415 -2.151 2.829 1.00 0.00 C ATOM 610 CD1 ILE A 42 -3.623 -1.694 0.274 1.00 0.00 C ATOM 0 H ILE A 42 -6.403 -2.383 3.441 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.097 -4.209 3.120 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.220 -1.202 3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.082 -2.937 1.199 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -5.337 -1.221 1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.032 -1.277 2.302 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.043 -2.149 3.854 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.079 -3.056 2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.183 -1.644 -0.660 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.131 -0.738 0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -2.872 -2.481 0.205 1.00 0.00 H new ATOM 622 N PRO A 43 -3.153 -4.010 5.538 1.00 0.00 N ATOM 623 CA PRO A 43 -2.708 -3.916 6.927 1.00 0.00 C ATOM 624 C PRO A 43 -2.352 -2.470 7.261 1.00 0.00 C ATOM 625 O PRO A 43 -1.849 -1.764 6.386 1.00 0.00 O ATOM 626 CB PRO A 43 -1.458 -4.795 7.034 1.00 0.00 C ATOM 627 CG PRO A 43 -1.503 -5.663 5.778 1.00 0.00 C ATOM 628 CD PRO A 43 -2.229 -4.804 4.758 1.00 0.00 C ATOM 0 HA PRO A 43 -3.486 -4.239 7.618 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.550 -4.193 7.070 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.474 -5.402 7.939 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.501 -5.924 5.438 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.032 -6.599 5.959 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.533 -4.173 4.205 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.754 -5.417 4.026 1.00 0.00 H new ATOM 636 N HIS A 44 -2.521 -2.054 8.518 1.00 0.00 N ATOM 637 CA HIS A 44 -2.206 -0.693 8.927 1.00 0.00 C ATOM 638 C HIS A 44 -0.723 -0.451 8.723 1.00 0.00 C ATOM 639 O HIS A 44 -0.374 0.435 7.956 1.00 0.00 O ATOM 640 CB HIS A 44 -2.626 -0.401 10.370 1.00 0.00 C ATOM 641 CG HIS A 44 -2.503 1.060 10.736 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.563 1.904 10.969 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.351 1.791 10.877 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.066 3.123 11.238 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.724 3.100 11.205 1.00 0.00 N ATOM 0 H HIS A 44 -2.876 -2.646 9.269 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.780 -0.005 8.306 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.658 -0.720 10.514 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.012 -0.993 11.048 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.551 1.650 10.942 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.342 1.424 10.757 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.662 3.998 11.451 1.00 0.00 H new ATOM 653 N SER A 45 0.148 -1.222 9.382 1.00 0.00 N ATOM 654 CA SER A 45 1.584 -0.993 9.287 1.00 0.00 C ATOM 655 C SER A 45 2.061 -1.122 7.839 1.00 0.00 C ATOM 656 O SER A 45 2.908 -0.336 7.427 1.00 0.00 O ATOM 657 CB SER A 45 2.346 -1.935 10.225 1.00 0.00 C ATOM 658 OG SER A 45 1.853 -1.814 11.550 1.00 0.00 O ATOM 0 H SER A 45 -0.118 -2.003 9.981 1.00 0.00 H new ATOM 0 HA SER A 45 1.794 0.027 9.608 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.240 -2.964 9.883 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.410 -1.700 10.203 1.00 0.00 H new ATOM 0 HG SER A 45 2.346 -2.422 12.139 1.00 0.00 H new ATOM 664 N THR A 46 1.512 -2.045 7.034 1.00 0.00 N ATOM 665 CA THR A 46 1.937 -2.158 5.644 1.00 0.00 C ATOM 666 C THR A 46 1.502 -0.930 4.840 1.00 0.00 C ATOM 667 O THR A 46 2.336 -0.373 4.140 1.00 0.00 O ATOM 668 CB THR A 46 1.462 -3.489 5.048 1.00 0.00 C ATOM 669 OG1 THR A 46 1.846 -4.519 5.947 1.00 0.00 O ATOM 670 CG2 THR A 46 2.070 -3.761 3.669 1.00 0.00 C ATOM 0 H THR A 46 0.790 -2.707 7.319 1.00 0.00 H new ATOM 0 HA THR A 46 3.026 -2.173 5.595 1.00 0.00 H new ATOM 0 HB THR A 46 0.381 -3.450 4.914 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.700 -5.392 5.526 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.702 -4.715 3.291 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.785 -2.964 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.156 -3.798 3.751 1.00 0.00 H new ATOM 678 N LEU A 47 0.251 -0.472 4.941 1.00 0.00 N ATOM 679 CA LEU A 47 -0.211 0.760 4.321 1.00 0.00 C ATOM 680 C LEU A 47 0.683 1.907 4.764 1.00 0.00 C ATOM 681 O LEU A 47 1.215 2.606 3.918 1.00 0.00 O ATOM 682 CB LEU A 47 -1.682 1.056 4.673 1.00 0.00 C ATOM 683 CG LEU A 47 -2.184 2.342 3.985 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.403 2.108 2.498 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.557 2.744 4.505 1.00 0.00 C ATOM 0 H LEU A 47 -0.476 -0.959 5.465 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.155 0.646 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.305 0.214 4.371 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.785 1.157 5.753 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.428 3.101 4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.757 3.028 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.464 1.806 2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.146 1.322 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.885 3.654 4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.270 1.943 4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.501 2.923 5.579 1.00 0.00 H new ATOM 697 N GLU A 48 0.860 2.096 6.070 1.00 0.00 N ATOM 698 CA GLU A 48 1.617 3.175 6.668 1.00 0.00 C ATOM 699 C GLU A 48 3.032 3.201 6.076 1.00 0.00 C ATOM 700 O GLU A 48 3.439 4.192 5.474 1.00 0.00 O ATOM 701 CB GLU A 48 1.628 2.978 8.192 1.00 0.00 C ATOM 702 CG GLU A 48 1.827 4.319 8.883 1.00 0.00 C ATOM 703 CD GLU A 48 2.362 4.161 10.297 1.00 0.00 C ATOM 704 OE1 GLU A 48 3.592 3.995 10.458 1.00 0.00 O ATOM 705 OE2 GLU A 48 1.568 4.245 11.258 1.00 0.00 O ATOM 0 H GLU A 48 0.458 1.468 6.766 1.00 0.00 H new ATOM 0 HA GLU A 48 1.159 4.140 6.451 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.690 2.527 8.516 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.426 2.291 8.474 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.519 4.927 8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.878 4.855 8.913 1.00 0.00 H new ATOM 712 N TYR A 49 3.753 2.080 6.172 1.00 0.00 N ATOM 713 CA TYR A 49 5.048 1.854 5.547 1.00 0.00 C ATOM 714 C TYR A 49 4.996 2.279 4.089 1.00 0.00 C ATOM 715 O TYR A 49 5.825 3.063 3.645 1.00 0.00 O ATOM 716 CB TYR A 49 5.384 0.355 5.655 1.00 0.00 C ATOM 717 CG TYR A 49 6.568 -0.132 4.847 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.366 -0.558 3.530 1.00 0.00 C ATOM 719 CD2 TYR A 49 7.852 -0.201 5.402 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.434 -0.994 2.734 1.00 0.00 C ATOM 721 CE2 TYR A 49 8.945 -0.596 4.607 1.00 0.00 C ATOM 722 CZ TYR A 49 8.740 -1.001 3.270 1.00 0.00 C ATOM 723 OH TYR A 49 9.803 -1.318 2.482 1.00 0.00 O ATOM 0 H TYR A 49 3.432 1.276 6.711 1.00 0.00 H new ATOM 0 HA TYR A 49 5.817 2.441 6.048 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.567 0.121 6.704 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.506 -0.214 5.350 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.367 -0.551 3.119 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.004 0.049 6.442 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.259 -1.322 1.720 1.00 0.00 H new ATOM 0 HE2 TYR A 49 9.943 -0.589 5.021 1.00 0.00 H new ATOM 0 HH TYR A 49 9.844 -0.699 1.723 1.00 0.00 H new ATOM 733 N LYS A 50 4.043 1.753 3.330 1.00 0.00 N ATOM 734 CA LYS A 50 3.983 1.931 1.896 1.00 0.00 C ATOM 735 C LYS A 50 3.720 3.390 1.522 1.00 0.00 C ATOM 736 O LYS A 50 4.334 3.878 0.581 1.00 0.00 O ATOM 737 CB LYS A 50 2.931 0.967 1.348 1.00 0.00 C ATOM 738 CG LYS A 50 3.413 -0.480 1.219 1.00 0.00 C ATOM 739 CD LYS A 50 4.629 -0.639 0.289 1.00 0.00 C ATOM 740 CE LYS A 50 4.706 -1.979 -0.451 1.00 0.00 C ATOM 741 NZ LYS A 50 5.002 -1.811 -1.892 1.00 0.00 N ATOM 0 H LYS A 50 3.283 1.184 3.704 1.00 0.00 H new ATOM 0 HA LYS A 50 4.945 1.696 1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.058 0.991 2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.607 1.319 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.670 -0.859 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.595 -1.095 0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.613 0.165 -0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.537 -0.513 0.878 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.477 -2.600 0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.761 -2.509 -0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.044 -2.744 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.254 -1.241 -2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.917 -1.329 -2.005 1.00 0.00 H new ATOM 755 N VAL A 51 2.893 4.109 2.273 1.00 0.00 N ATOM 756 CA VAL A 51 2.763 5.560 2.202 1.00 0.00 C ATOM 757 C VAL A 51 4.149 6.205 2.398 1.00 0.00 C ATOM 758 O VAL A 51 4.623 6.915 1.516 1.00 0.00 O ATOM 759 CB VAL A 51 1.708 6.030 3.231 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.593 7.547 3.328 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.289 5.524 2.944 1.00 0.00 C ATOM 0 H VAL A 51 2.277 3.687 2.968 1.00 0.00 H new ATOM 0 HA VAL A 51 2.406 5.877 1.222 1.00 0.00 H new ATOM 0 HB VAL A 51 2.084 5.604 4.161 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.836 7.808 4.067 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.553 7.966 3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.308 7.953 2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.392 5.896 3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.034 5.881 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.283 4.434 2.952 1.00 0.00 H new ATOM 771 N LYS A 52 4.822 5.945 3.524 1.00 0.00 N ATOM 772 CA LYS A 52 6.119 6.533 3.916 1.00 0.00 C ATOM 773 C LYS A 52 7.221 6.299 2.905 1.00 0.00 C ATOM 774 O LYS A 52 8.084 7.151 2.696 1.00 0.00 O ATOM 775 CB LYS A 52 6.487 5.948 5.290 1.00 0.00 C ATOM 776 CG LYS A 52 5.675 6.710 6.338 1.00 0.00 C ATOM 777 CD LYS A 52 5.029 5.815 7.393 1.00 0.00 C ATOM 778 CE LYS A 52 5.310 6.238 8.837 1.00 0.00 C ATOM 779 NZ LYS A 52 6.652 5.822 9.288 1.00 0.00 N ATOM 0 H LYS A 52 4.467 5.291 4.221 1.00 0.00 H new ATOM 0 HA LYS A 52 6.015 7.617 3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.260 4.883 5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.555 6.054 5.480 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.326 7.429 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.895 7.281 5.834 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.951 5.805 7.233 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.382 4.793 7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.220 7.321 8.921 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.557 5.804 9.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.799 6.129 10.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.731 4.786 9.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.373 6.257 8.678 1.00 0.00 H new ATOM 793 N GLU A 53 7.179 5.132 2.299 1.00 0.00 N ATOM 794 CA GLU A 53 7.995 4.679 1.208 1.00 0.00 C ATOM 795 C GLU A 53 7.703 5.546 -0.016 1.00 0.00 C ATOM 796 O GLU A 53 8.592 6.252 -0.502 1.00 0.00 O ATOM 797 CB GLU A 53 7.687 3.201 1.027 1.00 0.00 C ATOM 798 CG GLU A 53 8.307 2.327 2.118 1.00 0.00 C ATOM 799 CD GLU A 53 9.755 1.885 1.906 1.00 0.00 C ATOM 800 OE1 GLU A 53 9.964 0.905 1.152 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.648 2.398 2.622 1.00 0.00 O ATOM 0 H GLU A 53 6.511 4.417 2.588 1.00 0.00 H new ATOM 0 HA GLU A 53 9.066 4.778 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.606 3.058 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.055 2.875 0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.252 2.871 3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.692 1.434 2.229 1.00 0.00 H new ATOM 808 N ARG A 54 6.459 5.510 -0.507 1.00 0.00 N ATOM 809 CA ARG A 54 6.032 6.187 -1.731 1.00 0.00 C ATOM 810 C ARG A 54 6.182 7.704 -1.641 1.00 0.00 C ATOM 811 O ARG A 54 6.326 8.355 -2.676 1.00 0.00 O ATOM 812 CB ARG A 54 4.570 5.818 -2.043 1.00 0.00 C ATOM 813 CG ARG A 54 4.374 4.371 -2.521 1.00 0.00 C ATOM 814 CD ARG A 54 4.916 4.190 -3.934 1.00 0.00 C ATOM 815 NE ARG A 54 4.799 2.795 -4.376 1.00 0.00 N ATOM 816 CZ ARG A 54 5.694 2.115 -5.091 1.00 0.00 C ATOM 817 NH1 ARG A 54 6.739 2.753 -5.606 1.00 0.00 N ATOM 818 NH2 ARG A 54 5.543 0.813 -5.299 1.00 0.00 N ATOM 0 H ARG A 54 5.705 4.996 -0.051 1.00 0.00 H new ATOM 0 HA ARG A 54 6.683 5.849 -2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.968 5.978 -1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.191 6.496 -2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.882 3.687 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.315 4.116 -2.497 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.371 4.838 -4.620 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.961 4.498 -3.967 1.00 0.00 H new ATOM 0 HE ARG A 54 3.949 2.298 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.851 3.755 -5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.429 2.241 -6.155 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.736 0.325 -4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.234 0.301 -5.848 1.00 0.00 H new