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 37 GLN : amide:sc= 0 X(o=-0.36,f=-0.033) USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.36 K(o=-0.36,f=-0.89) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 140:sc= -0.0419 (180deg=-2.1!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0142) USER MOD Single : A 31 MET CE :methyl -127:sc= -0.0237 (180deg=-0.275) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.00328 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= -0.0177 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -160:sc= -0.0236 USER MOD Single : A 49 TYR OH : rot -88:sc= 1.26 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 153:sc= 1.21 (180deg=0.795) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.478 -7.645 -1.122 1.00 0.00 N ATOM 184 CA TYR A 14 -5.360 -6.616 -2.132 1.00 0.00 C ATOM 185 C TYR A 14 -4.399 -7.073 -3.223 1.00 0.00 C ATOM 186 O TYR A 14 -3.623 -8.020 -3.041 1.00 0.00 O ATOM 187 CB TYR A 14 -4.895 -5.322 -1.457 1.00 0.00 C ATOM 188 CG TYR A 14 -3.505 -5.391 -0.833 1.00 0.00 C ATOM 189 CD1 TYR A 14 -3.331 -5.815 0.499 1.00 0.00 C ATOM 190 CD2 TYR A 14 -2.378 -5.023 -1.589 1.00 0.00 C ATOM 191 CE1 TYR A 14 -2.039 -5.964 1.032 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.084 -5.127 -1.054 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.907 -5.634 0.256 1.00 0.00 C ATOM 194 OH TYR A 14 0.334 -5.814 0.789 1.00 0.00 O ATOM 0 HA TYR A 14 -6.322 -6.428 -2.609 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.908 -4.519 -2.194 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.613 -5.054 -0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.194 -6.026 1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.510 -4.655 -2.596 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.912 -6.332 2.039 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.229 -4.822 -1.638 1.00 0.00 H new ATOM 0 HH TYR A 14 1.013 -5.544 0.136 1.00 0.00 H new ATOM 204 N ASN A 15 -4.444 -6.357 -4.341 1.00 0.00 N ATOM 205 CA ASN A 15 -3.559 -6.494 -5.488 1.00 0.00 C ATOM 206 C ASN A 15 -2.644 -5.283 -5.523 1.00 0.00 C ATOM 207 O ASN A 15 -2.975 -4.260 -4.924 1.00 0.00 O ATOM 208 CB ASN A 15 -4.357 -6.606 -6.792 1.00 0.00 C ATOM 209 CG ASN A 15 -5.197 -7.873 -6.837 1.00 0.00 C ATOM 210 OD1 ASN A 15 -4.777 -8.929 -6.367 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.403 -7.796 -7.367 1.00 0.00 N ATOM 0 H ASN A 15 -5.140 -5.624 -4.477 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.972 -7.407 -5.393 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.006 -5.736 -6.896 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.671 -6.595 -7.639 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.003 -8.621 -7.391 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.735 -6.912 -7.752 1.00 0.00 H new ATOM 218 N SER A 16 -1.505 -5.381 -6.208 1.00 0.00 N ATOM 219 CA SER A 16 -0.534 -4.296 -6.320 1.00 0.00 C ATOM 220 C SER A 16 -1.208 -2.957 -6.625 1.00 0.00 C ATOM 221 O SER A 16 -0.942 -1.955 -5.969 1.00 0.00 O ATOM 222 CB SER A 16 0.509 -4.665 -7.380 1.00 0.00 C ATOM 223 OG SER A 16 -0.087 -5.009 -8.620 1.00 0.00 O ATOM 0 H SER A 16 -1.228 -6.227 -6.706 1.00 0.00 H new ATOM 0 HA SER A 16 -0.033 -4.168 -5.360 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.189 -3.826 -7.526 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.108 -5.502 -7.022 1.00 0.00 H new ATOM 0 HG SER A 16 0.613 -5.236 -9.268 1.00 0.00 H new ATOM 229 N GLU A 17 -2.131 -2.990 -7.575 1.00 0.00 N ATOM 230 CA GLU A 17 -2.957 -1.900 -8.054 1.00 0.00 C ATOM 231 C GLU A 17 -3.739 -1.249 -6.910 1.00 0.00 C ATOM 232 O GLU A 17 -3.614 -0.045 -6.701 1.00 0.00 O ATOM 233 CB GLU A 17 -3.886 -2.499 -9.110 1.00 0.00 C ATOM 234 CG GLU A 17 -3.114 -3.048 -10.324 1.00 0.00 C ATOM 235 CD GLU A 17 -3.904 -4.140 -11.042 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.156 -4.142 -11.001 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.250 -5.101 -11.509 1.00 0.00 O ATOM 0 H GLU A 17 -2.336 -3.857 -8.071 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.349 -1.103 -8.483 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.472 -3.301 -8.662 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.591 -1.738 -9.444 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.900 -2.236 -11.019 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.154 -3.448 -9.996 1.00 0.00 H new ATOM 244 N ILE A 18 -4.507 -2.049 -6.160 1.00 0.00 N ATOM 245 CA ILE A 18 -5.332 -1.642 -5.019 1.00 0.00 C ATOM 246 C ILE A 18 -4.480 -0.937 -3.970 1.00 0.00 C ATOM 247 O ILE A 18 -4.932 0.007 -3.328 1.00 0.00 O ATOM 248 CB ILE A 18 -6.007 -2.891 -4.401 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.103 -3.465 -5.316 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.559 -2.667 -2.981 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.411 -2.678 -5.208 1.00 0.00 C ATOM 0 H ILE A 18 -4.572 -3.050 -6.344 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.098 -0.948 -5.364 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.205 -3.623 -4.310 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.756 -3.452 -6.349 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.285 -4.507 -5.054 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.016 -3.588 -2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.745 -2.379 -2.315 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.307 -1.875 -3.002 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.156 -3.118 -5.871 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.773 -2.713 -4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.237 -1.641 -5.496 1.00 0.00 H new ATOM 263 N LEU A 19 -3.263 -1.419 -3.746 1.00 0.00 N ATOM 264 CA LEU A 19 -2.408 -0.781 -2.768 1.00 0.00 C ATOM 265 C LEU A 19 -2.082 0.656 -3.194 1.00 0.00 C ATOM 266 O LEU A 19 -2.117 1.548 -2.352 1.00 0.00 O ATOM 267 CB LEU A 19 -1.178 -1.652 -2.520 1.00 0.00 C ATOM 268 CG LEU A 19 -0.142 -0.957 -1.637 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.724 -0.653 -0.246 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.060 -1.886 -1.522 1.00 0.00 C ATOM 0 H LEU A 19 -2.859 -2.228 -4.217 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.924 -0.691 -1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.486 -2.585 -2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.722 -1.912 -3.475 1.00 0.00 H new ATOM 0 HG LEU A 19 0.152 -0.005 -2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.032 -0.158 0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.591 -0.001 -0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.025 -1.584 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.821 -1.420 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.749 -2.829 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.471 -2.074 -2.514 1.00 0.00 H new ATOM 282 N GLU A 20 -1.796 0.897 -4.475 1.00 0.00 N ATOM 283 CA GLU A 20 -1.501 2.245 -4.955 1.00 0.00 C ATOM 284 C GLU A 20 -2.737 3.150 -4.844 1.00 0.00 C ATOM 285 O GLU A 20 -2.593 4.350 -4.606 1.00 0.00 O ATOM 286 CB GLU A 20 -0.997 2.228 -6.408 1.00 0.00 C ATOM 287 CG GLU A 20 0.209 1.318 -6.677 1.00 0.00 C ATOM 288 CD GLU A 20 1.446 1.665 -5.853 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.939 2.814 -5.940 1.00 0.00 O ATOM 290 OE2 GLU A 20 1.975 0.773 -5.145 1.00 0.00 O ATOM 0 H GLU A 20 -1.763 0.176 -5.196 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.710 2.646 -4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.817 1.917 -7.055 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.733 3.246 -6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.075 0.286 -6.470 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.463 1.373 -7.736 1.00 0.00 H new ATOM 297 N GLU A 21 -3.950 2.605 -4.986 1.00 0.00 N ATOM 298 CA GLU A 21 -5.199 3.288 -4.695 1.00 0.00 C ATOM 299 C GLU A 21 -5.193 3.818 -3.270 1.00 0.00 C ATOM 300 O GLU A 21 -5.249 5.027 -3.056 1.00 0.00 O ATOM 301 CB GLU A 21 -6.380 2.367 -4.894 1.00 0.00 C ATOM 302 CG GLU A 21 -6.576 1.677 -6.231 1.00 0.00 C ATOM 303 CD GLU A 21 -6.979 2.657 -7.321 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.109 3.430 -7.786 1.00 0.00 O ATOM 305 OE2 GLU A 21 -8.156 2.649 -7.732 1.00 0.00 O ATOM 0 H GLU A 21 -4.085 1.649 -5.316 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.293 4.124 -5.388 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.320 1.590 -4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.282 2.944 -4.690 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.653 1.174 -6.519 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.342 0.907 -6.134 1.00 0.00 H new ATOM 312 N ALA A 22 -5.095 2.894 -2.314 1.00 0.00 N ATOM 313 CA ALA A 22 -5.240 3.115 -0.881 1.00 0.00 C ATOM 314 C ALA A 22 -4.150 4.014 -0.315 1.00 0.00 C ATOM 315 O ALA A 22 -4.271 4.490 0.813 1.00 0.00 O ATOM 316 CB ALA A 22 -5.191 1.757 -0.190 1.00 0.00 C ATOM 0 H ALA A 22 -4.901 1.917 -2.535 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.189 3.621 -0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.297 1.892 0.886 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.004 1.131 -0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.237 1.275 -0.402 1.00 0.00 H new ATOM 322 N ILE A 23 -3.097 4.245 -1.085 1.00 0.00 N ATOM 323 CA ILE A 23 -2.054 5.193 -0.754 1.00 0.00 C ATOM 324 C ILE A 23 -2.423 6.540 -1.359 1.00 0.00 C ATOM 325 O ILE A 23 -2.435 7.527 -0.629 1.00 0.00 O ATOM 326 CB ILE A 23 -0.718 4.621 -1.234 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.345 3.457 -0.295 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.391 5.685 -1.226 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.681 2.551 -0.949 1.00 0.00 C ATOM 0 H ILE A 23 -2.945 3.768 -1.973 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.951 5.357 0.319 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.819 4.276 -2.263 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.053 3.850 0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.238 2.884 -0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.324 5.241 -1.573 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.112 6.506 -1.887 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.524 6.064 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.931 1.736 -0.270 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.270 2.142 -1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.580 3.124 -1.175 1.00 0.00 H new ATOM 341 N SER A 24 -2.772 6.595 -2.647 1.00 0.00 N ATOM 342 CA SER A 24 -3.171 7.823 -3.326 1.00 0.00 C ATOM 343 C SER A 24 -4.265 8.559 -2.545 1.00 0.00 C ATOM 344 O SER A 24 -4.136 9.772 -2.343 1.00 0.00 O ATOM 345 CB SER A 24 -3.580 7.483 -4.766 1.00 0.00 C ATOM 346 OG SER A 24 -3.842 8.628 -5.562 1.00 0.00 O ATOM 0 H SER A 24 -2.784 5.774 -3.253 1.00 0.00 H new ATOM 0 HA SER A 24 -2.331 8.516 -3.370 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.787 6.899 -5.233 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.469 6.853 -4.744 1.00 0.00 H new ATOM 0 HG SER A 24 -4.095 8.347 -6.466 1.00 0.00 H new ATOM 352 N VAL A 25 -5.299 7.858 -2.063 1.00 0.00 N ATOM 353 CA VAL A 25 -6.312 8.442 -1.190 1.00 0.00 C ATOM 354 C VAL A 25 -5.645 9.135 0.011 1.00 0.00 C ATOM 355 O VAL A 25 -5.768 10.345 0.187 1.00 0.00 O ATOM 356 CB VAL A 25 -7.396 7.395 -0.805 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.540 7.396 -1.822 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.909 5.982 -0.596 1.00 0.00 C ATOM 0 H VAL A 25 -5.452 6.871 -2.270 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.851 9.222 -1.728 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.741 7.727 0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.286 6.656 -1.532 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.001 8.383 -1.850 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.149 7.149 -2.809 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.751 5.342 -0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.449 5.616 -1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.175 5.966 0.209 1.00 0.00 H new ATOM 368 N VAL A 26 -4.917 8.387 0.828 1.00 0.00 N ATOM 369 CA VAL A 26 -4.265 8.824 2.058 1.00 0.00 C ATOM 370 C VAL A 26 -3.299 9.992 1.828 1.00 0.00 C ATOM 371 O VAL A 26 -3.331 10.950 2.604 1.00 0.00 O ATOM 372 CB VAL A 26 -3.591 7.605 2.722 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.782 7.971 3.972 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.649 6.573 3.141 1.00 0.00 C ATOM 0 H VAL A 26 -4.755 7.398 0.640 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.017 9.221 2.740 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.911 7.199 1.974 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.334 7.071 4.392 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.996 8.676 3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.441 8.427 4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.159 5.719 3.608 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.340 7.028 3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.200 6.239 2.262 1.00 0.00 H new ATOM 384 N MET A 27 -2.467 9.954 0.782 1.00 0.00 N ATOM 385 CA MET A 27 -1.492 11.003 0.490 1.00 0.00 C ATOM 386 C MET A 27 -2.186 12.351 0.303 1.00 0.00 C ATOM 387 O MET A 27 -1.707 13.370 0.807 1.00 0.00 O ATOM 388 CB MET A 27 -0.695 10.676 -0.780 1.00 0.00 C ATOM 389 CG MET A 27 0.299 9.526 -0.622 1.00 0.00 C ATOM 390 SD MET A 27 1.370 9.387 -2.078 1.00 0.00 S ATOM 391 CE MET A 27 2.639 8.274 -1.430 1.00 0.00 C ATOM 0 H MET A 27 -2.453 9.187 0.110 1.00 0.00 H new ATOM 0 HA MET A 27 -0.811 11.058 1.339 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.394 10.429 -1.579 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.153 11.568 -1.094 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.908 9.687 0.268 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.242 8.591 -0.473 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.919 7.554 -2.199 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.516 8.852 -1.138 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.249 7.743 -0.562 1.00 0.00 H new ATOM 401 N SER A 28 -3.306 12.360 -0.421 1.00 0.00 N ATOM 402 CA SER A 28 -4.128 13.526 -0.679 1.00 0.00 C ATOM 403 C SER A 28 -5.128 13.812 0.449 1.00 0.00 C ATOM 404 O SER A 28 -5.941 14.727 0.317 1.00 0.00 O ATOM 405 CB SER A 28 -4.846 13.261 -1.999 1.00 0.00 C ATOM 406 OG SER A 28 -3.915 13.350 -3.071 1.00 0.00 O ATOM 0 H SER A 28 -3.674 11.515 -0.859 1.00 0.00 H new ATOM 0 HA SER A 28 -3.503 14.417 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.306 12.273 -1.983 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.649 13.984 -2.140 1.00 0.00 H new ATOM 0 HG SER A 28 -4.375 13.178 -3.919 1.00 0.00 H new ATOM 412 N GLY A 29 -5.097 13.061 1.553 1.00 0.00 N ATOM 413 CA GLY A 29 -6.003 13.280 2.666 1.00 0.00 C ATOM 414 C GLY A 29 -7.434 12.864 2.361 1.00 0.00 C ATOM 415 O GLY A 29 -8.354 13.308 3.050 1.00 0.00 O ATOM 0 H GLY A 29 -4.444 12.290 1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.646 12.723 3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.988 14.336 2.937 1.00 0.00 H new ATOM 419 N LYS A 30 -7.662 12.003 1.359 1.00 0.00 N ATOM 420 CA LYS A 30 -9.012 11.506 1.092 1.00 0.00 C ATOM 421 C LYS A 30 -9.500 10.694 2.285 1.00 0.00 C ATOM 422 O LYS A 30 -10.702 10.604 2.518 1.00 0.00 O ATOM 423 CB LYS A 30 -9.042 10.643 -0.176 1.00 0.00 C ATOM 424 CG LYS A 30 -8.584 11.328 -1.476 1.00 0.00 C ATOM 425 CD LYS A 30 -9.168 12.728 -1.702 1.00 0.00 C ATOM 426 CE LYS A 30 -9.276 13.054 -3.199 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.418 12.361 -3.840 1.00 0.00 N ATOM 0 H LYS A 30 -6.942 11.644 0.733 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.671 12.360 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.413 9.768 -0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.060 10.281 -0.320 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.496 11.399 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.857 10.695 -2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.154 12.791 -1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.539 13.470 -1.211 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.387 14.131 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.351 12.767 -3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.194 12.173 -4.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.597 11.461 -3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.265 12.962 -3.782 1.00 0.00 H new ATOM 441 N MET A 31 -8.580 10.104 3.049 1.00 0.00 N ATOM 442 CA MET A 31 -8.829 9.521 4.351 1.00 0.00 C ATOM 443 C MET A 31 -7.501 9.344 5.090 1.00 0.00 C ATOM 444 O MET A 31 -6.440 9.646 4.547 1.00 0.00 O ATOM 445 CB MET A 31 -9.538 8.176 4.201 1.00 0.00 C ATOM 446 CG MET A 31 -8.773 7.138 3.403 1.00 0.00 C ATOM 447 SD MET A 31 -9.839 5.812 2.799 1.00 0.00 S ATOM 448 CE MET A 31 -10.641 6.666 1.452 1.00 0.00 C ATOM 0 H MET A 31 -7.606 10.020 2.759 1.00 0.00 H new ATOM 0 HA MET A 31 -9.474 10.185 4.927 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.739 7.774 5.194 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.504 8.342 3.723 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.284 7.622 2.557 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.986 6.713 4.025 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.722 6.575 1.556 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.362 7.719 1.471 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.329 6.225 0.505 1.00 0.00 H new ATOM 458 N SER A 32 -7.570 8.839 6.318 1.00 0.00 N ATOM 459 CA SER A 32 -6.438 8.458 7.147 1.00 0.00 C ATOM 460 C SER A 32 -5.898 7.082 6.740 1.00 0.00 C ATOM 461 O SER A 32 -6.626 6.321 6.093 1.00 0.00 O ATOM 462 CB SER A 32 -6.945 8.435 8.597 1.00 0.00 C ATOM 463 OG SER A 32 -7.444 9.709 8.963 1.00 0.00 O ATOM 0 H SER A 32 -8.464 8.677 6.783 1.00 0.00 H new ATOM 0 HA SER A 32 -5.616 9.165 7.029 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.729 7.685 8.704 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.136 8.147 9.268 1.00 0.00 H new ATOM 0 HG SER A 32 -7.766 9.681 9.888 1.00 0.00 H new ATOM 469 N VAL A 33 -4.680 6.732 7.182 1.00 0.00 N ATOM 470 CA VAL A 33 -4.138 5.376 7.056 1.00 0.00 C ATOM 471 C VAL A 33 -5.151 4.413 7.666 1.00 0.00 C ATOM 472 O VAL A 33 -5.589 3.509 6.973 1.00 0.00 O ATOM 473 CB VAL A 33 -2.737 5.221 7.707 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.212 3.774 7.652 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.697 6.124 7.036 1.00 0.00 C ATOM 0 H VAL A 33 -4.044 7.386 7.638 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.984 5.150 6.001 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.874 5.513 8.748 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.229 3.725 8.121 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.901 3.117 8.183 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.134 3.455 6.613 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.730 5.987 7.520 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.615 5.863 5.981 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.005 7.165 7.129 1.00 0.00 H new ATOM 485 N SER A 34 -5.556 4.620 8.921 1.00 0.00 N ATOM 486 CA SER A 34 -6.523 3.802 9.652 1.00 0.00 C ATOM 487 C SER A 34 -7.766 3.483 8.818 1.00 0.00 C ATOM 488 O SER A 34 -8.157 2.329 8.644 1.00 0.00 O ATOM 489 CB SER A 34 -6.884 4.565 10.940 1.00 0.00 C ATOM 490 OG SER A 34 -7.188 5.924 10.645 1.00 0.00 O ATOM 0 H SER A 34 -5.202 5.397 9.479 1.00 0.00 H new ATOM 0 HA SER A 34 -6.082 2.834 9.890 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.739 4.091 11.423 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.053 4.516 11.644 1.00 0.00 H new ATOM 0 HG SER A 34 -7.417 6.395 11.473 1.00 0.00 H new ATOM 496 N LYS A 35 -8.366 4.539 8.279 1.00 0.00 N ATOM 497 CA LYS A 35 -9.525 4.492 7.416 1.00 0.00 C ATOM 498 C LYS A 35 -9.228 3.636 6.182 1.00 0.00 C ATOM 499 O LYS A 35 -9.757 2.530 6.100 1.00 0.00 O ATOM 500 CB LYS A 35 -9.954 5.923 7.162 1.00 0.00 C ATOM 501 CG LYS A 35 -11.233 6.009 6.324 1.00 0.00 C ATOM 502 CD LYS A 35 -12.017 7.239 6.747 1.00 0.00 C ATOM 503 CE LYS A 35 -13.155 7.524 5.766 1.00 0.00 C ATOM 504 NZ LYS A 35 -14.010 8.637 6.220 1.00 0.00 N ATOM 0 H LYS A 35 -8.037 5.490 8.444 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.381 3.990 7.868 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.113 6.426 8.116 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.151 6.455 6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.986 6.066 5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.836 5.112 6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.423 7.090 7.748 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.351 8.100 6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.739 7.762 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.762 6.627 5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.768 8.797 5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.428 8.400 7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.437 9.500 6.312 1.00 0.00 H new ATOM 518 N ALA A 36 -8.412 4.097 5.227 1.00 0.00 N ATOM 519 CA ALA A 36 -8.087 3.345 4.018 1.00 0.00 C ATOM 520 C ALA A 36 -7.586 1.927 4.262 1.00 0.00 C ATOM 521 O ALA A 36 -7.962 1.052 3.495 1.00 0.00 O ATOM 522 CB ALA A 36 -7.010 4.085 3.214 1.00 0.00 C ATOM 0 H ALA A 36 -7.958 5.009 5.275 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.030 3.267 3.477 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.773 3.517 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.379 5.072 2.934 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.112 4.192 3.822 1.00 0.00 H new ATOM 528 N GLN A 37 -6.794 1.659 5.297 1.00 0.00 N ATOM 529 CA GLN A 37 -6.436 0.319 5.725 1.00 0.00 C ATOM 530 C GLN A 37 -7.690 -0.541 5.747 1.00 0.00 C ATOM 531 O GLN A 37 -7.723 -1.620 5.152 1.00 0.00 O ATOM 532 CB GLN A 37 -5.742 0.411 7.100 1.00 0.00 C ATOM 533 CG GLN A 37 -5.919 -0.825 7.997 1.00 0.00 C ATOM 534 CD GLN A 37 -6.760 -0.618 9.247 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.410 0.156 10.135 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.808 -1.406 9.406 1.00 0.00 N ATOM 0 H GLN A 37 -6.375 2.390 5.873 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.735 -0.152 5.036 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.676 0.578 6.943 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.127 1.283 7.628 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.372 -1.619 7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.932 -1.176 8.299 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.085 -2.043 8.659 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.340 -1.378 10.276 1.00 0.00 H new ATOM 545 N SER A 38 -8.708 -0.075 6.461 1.00 0.00 N ATOM 546 CA SER A 38 -9.901 -0.848 6.655 1.00 0.00 C ATOM 547 C SER A 38 -10.658 -0.930 5.319 1.00 0.00 C ATOM 548 O SER A 38 -11.046 -2.024 4.913 1.00 0.00 O ATOM 549 CB SER A 38 -10.694 -0.226 7.808 1.00 0.00 C ATOM 550 OG SER A 38 -11.382 -1.213 8.557 1.00 0.00 O ATOM 0 H SER A 38 -8.718 0.840 6.912 1.00 0.00 H new ATOM 0 HA SER A 38 -9.695 -1.878 6.945 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.017 0.323 8.463 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.409 0.496 7.412 1.00 0.00 H new ATOM 0 HG SER A 38 -11.877 -0.784 9.286 1.00 0.00 H new ATOM 556 N ILE A 39 -10.833 0.202 4.622 1.00 0.00 N ATOM 557 CA ILE A 39 -11.580 0.281 3.363 1.00 0.00 C ATOM 558 C ILE A 39 -10.978 -0.673 2.327 1.00 0.00 C ATOM 559 O ILE A 39 -11.664 -1.549 1.811 1.00 0.00 O ATOM 560 CB ILE A 39 -11.687 1.738 2.848 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.375 2.596 3.934 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.434 1.812 1.500 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.901 3.954 3.487 1.00 0.00 C ATOM 0 H ILE A 39 -10.453 1.100 4.923 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.604 -0.043 3.547 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.687 2.130 2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.207 2.025 4.345 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.665 2.754 4.746 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.489 2.850 1.171 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.899 1.223 0.755 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.442 1.416 1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.362 4.463 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.076 4.557 3.107 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.642 3.816 2.700 1.00 0.00 H new ATOM 575 N TYR A 40 -9.704 -0.487 2.005 1.00 0.00 N ATOM 576 CA TYR A 40 -9.019 -1.177 0.928 1.00 0.00 C ATOM 577 C TYR A 40 -8.555 -2.575 1.352 1.00 0.00 C ATOM 578 O TYR A 40 -8.185 -3.384 0.501 1.00 0.00 O ATOM 579 CB TYR A 40 -7.855 -0.304 0.452 1.00 0.00 C ATOM 580 CG TYR A 40 -8.295 0.946 -0.302 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.698 2.117 0.380 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.211 0.972 -1.702 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.058 3.287 -0.320 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.548 2.132 -2.401 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.012 3.274 -1.733 1.00 0.00 C ATOM 586 OH TYR A 40 -9.409 4.325 -2.498 1.00 0.00 O ATOM 0 H TYR A 40 -9.104 0.169 2.504 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.710 -1.333 0.100 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.259 -0.006 1.315 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.207 -0.898 -0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.731 2.115 1.460 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.885 0.094 -2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.363 4.176 0.213 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.450 2.150 -3.476 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.292 4.103 -3.445 1.00 0.00 H new ATOM 596 N GLY A 41 -8.596 -2.882 2.650 1.00 0.00 N ATOM 597 CA GLY A 41 -8.304 -4.205 3.180 1.00 0.00 C ATOM 598 C GLY A 41 -6.803 -4.431 3.323 1.00 0.00 C ATOM 599 O GLY A 41 -6.338 -5.568 3.295 1.00 0.00 O ATOM 0 H GLY A 41 -8.838 -2.202 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.785 -4.323 4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.726 -4.963 2.521 1.00 0.00 H new ATOM 603 N ILE A 42 -6.042 -3.347 3.443 1.00 0.00 N ATOM 604 CA ILE A 42 -4.598 -3.359 3.563 1.00 0.00 C ATOM 605 C ILE A 42 -4.275 -3.410 5.065 1.00 0.00 C ATOM 606 O ILE A 42 -4.928 -2.702 5.827 1.00 0.00 O ATOM 607 CB ILE A 42 -4.015 -2.072 2.933 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.650 -1.613 1.610 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.487 -2.240 2.806 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.407 -2.520 0.419 1.00 0.00 C ATOM 0 H ILE A 42 -6.434 -2.405 3.459 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.164 -4.215 3.046 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.269 -1.258 3.612 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.726 -1.517 1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.271 -0.619 1.371 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.058 -1.341 2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.055 -2.400 3.794 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.267 -3.098 2.171 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.898 -2.104 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.336 -2.599 0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.813 -3.510 0.627 1.00 0.00 H new ATOM 622 N PRO A 43 -3.266 -4.168 5.525 1.00 0.00 N ATOM 623 CA PRO A 43 -2.818 -4.071 6.911 1.00 0.00 C ATOM 624 C PRO A 43 -2.298 -2.665 7.220 1.00 0.00 C ATOM 625 O PRO A 43 -1.608 -2.075 6.386 1.00 0.00 O ATOM 626 CB PRO A 43 -1.714 -5.115 7.077 1.00 0.00 C ATOM 627 CG PRO A 43 -1.431 -5.687 5.688 1.00 0.00 C ATOM 628 CD PRO A 43 -2.507 -5.141 4.760 1.00 0.00 C ATOM 0 HA PRO A 43 -3.638 -4.255 7.605 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.816 -4.664 7.499 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.027 -5.903 7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.439 -5.394 5.344 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.453 -6.777 5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.060 -4.678 3.880 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.154 -5.943 4.404 1.00 0.00 H new ATOM 636 N HIS A 44 -2.574 -2.146 8.421 1.00 0.00 N ATOM 637 CA HIS A 44 -2.219 -0.784 8.815 1.00 0.00 C ATOM 638 C HIS A 44 -0.711 -0.595 8.773 1.00 0.00 C ATOM 639 O HIS A 44 -0.244 0.351 8.149 1.00 0.00 O ATOM 640 CB HIS A 44 -2.751 -0.441 10.217 1.00 0.00 C ATOM 641 CG HIS A 44 -2.637 1.026 10.570 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.693 1.900 10.682 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.491 1.726 10.857 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.195 3.107 10.999 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.856 3.051 11.132 1.00 0.00 N ATOM 0 H HIS A 44 -3.056 -2.668 9.153 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.687 -0.105 8.102 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.797 -0.741 10.282 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.205 -1.027 10.956 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.488 1.327 10.869 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.788 4.000 11.129 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -1.233 3.819 11.383 1.00 0.00 H new ATOM 653 N SER A 45 0.046 -1.466 9.448 1.00 0.00 N ATOM 654 CA SER A 45 1.488 -1.292 9.588 1.00 0.00 C ATOM 655 C SER A 45 2.169 -1.321 8.211 1.00 0.00 C ATOM 656 O SER A 45 3.146 -0.605 7.974 1.00 0.00 O ATOM 657 CB SER A 45 2.043 -2.366 10.541 1.00 0.00 C ATOM 658 OG SER A 45 2.890 -1.783 11.511 1.00 0.00 O ATOM 0 H SER A 45 -0.321 -2.300 9.906 1.00 0.00 H new ATOM 0 HA SER A 45 1.703 -0.316 10.024 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.219 -2.883 11.034 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.594 -3.114 9.972 1.00 0.00 H new ATOM 0 HG SER A 45 3.232 -2.481 12.109 1.00 0.00 H new ATOM 664 N THR A 46 1.633 -2.123 7.291 1.00 0.00 N ATOM 665 CA THR A 46 2.085 -2.203 5.917 1.00 0.00 C ATOM 666 C THR A 46 1.682 -0.941 5.143 1.00 0.00 C ATOM 667 O THR A 46 2.532 -0.367 4.472 1.00 0.00 O ATOM 668 CB THR A 46 1.492 -3.483 5.324 1.00 0.00 C ATOM 669 OG1 THR A 46 1.800 -4.581 6.172 1.00 0.00 O ATOM 670 CG2 THR A 46 2.011 -3.803 3.928 1.00 0.00 C ATOM 0 H THR A 46 0.853 -2.748 7.494 1.00 0.00 H new ATOM 0 HA THR A 46 3.172 -2.250 5.853 1.00 0.00 H new ATOM 0 HB THR A 46 0.418 -3.317 5.247 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.714 -5.417 5.668 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.549 -4.723 3.570 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.763 -2.985 3.251 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.093 -3.930 3.962 1.00 0.00 H new ATOM 678 N LEU A 47 0.419 -0.502 5.212 1.00 0.00 N ATOM 679 CA LEU A 47 -0.076 0.700 4.551 1.00 0.00 C ATOM 680 C LEU A 47 0.776 1.889 4.962 1.00 0.00 C ATOM 681 O LEU A 47 1.290 2.554 4.079 1.00 0.00 O ATOM 682 CB LEU A 47 -1.562 0.954 4.866 1.00 0.00 C ATOM 683 CG LEU A 47 -2.153 2.163 4.099 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.322 1.876 2.608 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.573 2.442 4.593 1.00 0.00 C ATOM 0 H LEU A 47 -0.301 -0.990 5.744 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.001 0.557 3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.136 0.061 4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.676 1.121 5.937 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.462 2.989 4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.739 2.753 2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.352 1.640 2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.996 1.029 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.986 3.293 4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.197 1.565 4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.550 2.667 5.659 1.00 0.00 H new ATOM 697 N GLU A 48 0.967 2.116 6.266 1.00 0.00 N ATOM 698 CA GLU A 48 1.792 3.186 6.824 1.00 0.00 C ATOM 699 C GLU A 48 3.135 3.220 6.088 1.00 0.00 C ATOM 700 O GLU A 48 3.427 4.183 5.382 1.00 0.00 O ATOM 701 CB GLU A 48 1.982 2.974 8.342 1.00 0.00 C ATOM 702 CG GLU A 48 1.380 4.095 9.196 1.00 0.00 C ATOM 703 CD GLU A 48 2.330 5.257 9.417 1.00 0.00 C ATOM 704 OE1 GLU A 48 3.244 5.080 10.257 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.166 6.324 8.777 1.00 0.00 O ATOM 0 H GLU A 48 0.534 1.537 6.986 1.00 0.00 H new ATOM 0 HA GLU A 48 1.298 4.148 6.687 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.527 2.026 8.628 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.047 2.895 8.559 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.474 4.462 8.715 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.085 3.687 10.163 1.00 0.00 H new ATOM 712 N TYR A 49 3.915 2.138 6.189 1.00 0.00 N ATOM 713 CA TYR A 49 5.194 1.989 5.505 1.00 0.00 C ATOM 714 C TYR A 49 5.063 2.350 4.029 1.00 0.00 C ATOM 715 O TYR A 49 5.852 3.118 3.497 1.00 0.00 O ATOM 716 CB TYR A 49 5.660 0.530 5.636 1.00 0.00 C ATOM 717 CG TYR A 49 6.824 0.151 4.743 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.151 0.364 5.149 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.561 -0.402 3.479 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.210 0.012 4.294 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.613 -0.771 2.621 1.00 0.00 C ATOM 722 CZ TYR A 49 8.949 -0.556 3.028 1.00 0.00 C ATOM 723 OH TYR A 49 9.972 -0.847 2.178 1.00 0.00 O ATOM 0 H TYR A 49 3.666 1.330 6.760 1.00 0.00 H new ATOM 0 HA TYR A 49 5.921 2.661 5.960 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.941 0.345 6.673 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.819 -0.127 5.411 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.358 0.797 6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.539 -0.546 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.230 0.177 4.608 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.401 -1.215 1.659 1.00 0.00 H new ATOM 0 HH TYR A 49 10.177 -0.060 1.632 1.00 0.00 H new ATOM 733 N LYS A 50 4.087 1.774 3.338 1.00 0.00 N ATOM 734 CA LYS A 50 3.971 1.881 1.895 1.00 0.00 C ATOM 735 C LYS A 50 3.651 3.309 1.446 1.00 0.00 C ATOM 736 O LYS A 50 4.219 3.760 0.451 1.00 0.00 O ATOM 737 CB LYS A 50 2.921 0.866 1.445 1.00 0.00 C ATOM 738 CG LYS A 50 3.433 -0.570 1.362 1.00 0.00 C ATOM 739 CD LYS A 50 4.594 -0.706 0.360 1.00 0.00 C ATOM 740 CE LYS A 50 4.584 -1.966 -0.508 1.00 0.00 C ATOM 741 NZ LYS A 50 5.479 -1.829 -1.675 1.00 0.00 N ATOM 0 H LYS A 50 3.350 1.216 3.769 1.00 0.00 H new ATOM 0 HA LYS A 50 4.925 1.653 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.079 0.900 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.542 1.162 0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.764 -0.895 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.618 -1.230 1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.585 0.164 -0.297 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.532 -0.678 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.894 -2.823 0.090 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.568 -2.166 -0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.447 -2.701 -2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.168 -1.026 -2.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.452 -1.663 -1.348 1.00 0.00 H new ATOM 755 N VAL A 51 2.813 4.029 2.190 1.00 0.00 N ATOM 756 CA VAL A 51 2.622 5.466 2.046 1.00 0.00 C ATOM 757 C VAL A 51 3.985 6.158 2.174 1.00 0.00 C ATOM 758 O VAL A 51 4.394 6.892 1.278 1.00 0.00 O ATOM 759 CB VAL A 51 1.632 5.977 3.118 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.361 7.470 2.982 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.246 5.328 3.117 1.00 0.00 C ATOM 0 H VAL A 51 2.237 3.618 2.925 1.00 0.00 H new ATOM 0 HA VAL A 51 2.198 5.695 1.068 1.00 0.00 H new ATOM 0 HB VAL A 51 2.153 5.712 4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.660 7.785 3.756 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.295 8.021 3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.933 7.674 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.361 5.765 3.910 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.236 5.501 2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.346 4.256 3.286 1.00 0.00 H new ATOM 771 N LYS A 52 4.675 5.933 3.293 1.00 0.00 N ATOM 772 CA LYS A 52 5.917 6.598 3.697 1.00 0.00 C ATOM 773 C LYS A 52 7.041 6.355 2.709 1.00 0.00 C ATOM 774 O LYS A 52 7.862 7.236 2.474 1.00 0.00 O ATOM 775 CB LYS A 52 6.273 6.099 5.102 1.00 0.00 C ATOM 776 CG LYS A 52 5.263 6.679 6.103 1.00 0.00 C ATOM 777 CD LYS A 52 5.121 5.816 7.361 1.00 0.00 C ATOM 778 CE LYS A 52 5.341 6.655 8.620 1.00 0.00 C ATOM 779 NZ LYS A 52 5.807 5.876 9.772 1.00 0.00 N ATOM 0 H LYS A 52 4.367 5.245 3.980 1.00 0.00 H new ATOM 0 HA LYS A 52 5.772 7.678 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.252 5.010 5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.285 6.405 5.366 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.576 7.683 6.389 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.291 6.773 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.129 5.364 7.388 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.843 5.000 7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.069 7.437 8.403 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.407 7.153 8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.355 6.490 10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.988 5.490 10.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.409 5.095 9.442 1.00 0.00 H new ATOM 793 N GLU A 53 7.048 5.180 2.100 1.00 0.00 N ATOM 794 CA GLU A 53 7.925 4.789 1.037 1.00 0.00 C ATOM 795 C GLU A 53 7.678 5.715 -0.139 1.00 0.00 C ATOM 796 O GLU A 53 8.548 6.500 -0.526 1.00 0.00 O ATOM 797 CB GLU A 53 7.677 3.322 0.706 1.00 0.00 C ATOM 798 CG GLU A 53 8.418 2.290 1.559 1.00 0.00 C ATOM 799 CD GLU A 53 9.935 2.430 1.729 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.417 3.313 2.478 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.677 1.548 1.226 1.00 0.00 O ATOM 0 H GLU A 53 6.398 4.438 2.359 1.00 0.00 H new ATOM 0 HA GLU A 53 8.975 4.878 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.608 3.130 0.792 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.947 3.158 -0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 53 7.971 2.301 2.553 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.222 1.306 1.132 1.00 0.00 H new ATOM 808 N ARG A 54 6.486 5.616 -0.725 1.00 0.00 N ATOM 809 CA ARG A 54 6.201 6.287 -1.982 1.00 0.00 C ATOM 810 C ARG A 54 6.066 7.802 -1.819 1.00 0.00 C ATOM 811 O ARG A 54 6.072 8.517 -2.821 1.00 0.00 O ATOM 812 CB ARG A 54 5.003 5.620 -2.666 1.00 0.00 C ATOM 813 CG ARG A 54 5.354 4.168 -3.048 1.00 0.00 C ATOM 814 CD ARG A 54 5.001 3.834 -4.500 1.00 0.00 C ATOM 815 NE ARG A 54 5.888 2.792 -5.036 1.00 0.00 N ATOM 816 CZ ARG A 54 5.674 2.068 -6.137 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.507 2.081 -6.773 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.657 1.314 -6.609 1.00 0.00 N ATOM 0 H ARG A 54 5.707 5.078 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 54 7.056 6.169 -2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.141 5.631 -1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.724 6.182 -3.557 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.420 4.004 -2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.825 3.485 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.965 3.499 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.080 4.732 -5.112 1.00 0.00 H new ATOM 0 HE ARG A 54 6.747 2.605 -4.519 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.741 2.656 -6.422 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.377 1.516 -7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.558 1.294 -6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.512 0.754 -7.449 1.00 0.00 H new