USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 364 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 45 SER OG : rot -149:sc= 0.419 USER MOD Set 1.2: A 47 ASN : amide:sc= -0.699 K(o=-0.28,f=-7.6!) USER MOD Set 2.1: A 28 TYR OH : rot 180:sc= 0.0262 USER MOD Set 2.2: A 32 ASN : amide:sc= -0.0623 K(o=-0.027,f=-1.9!) USER MOD Set 2.3: A 41 LYS NZ :NH3+ 131:sc= 0.00869 (180deg=-0.578) USER MOD Single : A 19 LYS NZ :NH3+ -121:sc= -0.562 (180deg=-0.794) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -1.46 F(o=-2.8,f=-1.5) USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= -0.0534 (180deg=-0.5) USER MOD Single : A 33 THR OG1 : rot -24:sc= 0.138 USER MOD Single : A 34 ASN : amide:sc= -0.033 K(o=-0.033,f=-1.8!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 150:sc= -1.16 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= -0.77 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.264 F(o=-0.92,f=-0.26) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.453 F(o=-2.4,f=-0.45) USER MOD Single : A 55 SER OG : rot 86:sc= 0.0674 USER MOD Single : A 56 TYR OH : rot 155:sc= 0.0407 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N ALA A 15 -12.984 6.856 0.716 1.00 0.00 N ATOM 208 CA ALA A 15 -12.103 7.588 -0.188 1.00 0.00 C ATOM 209 C ALA A 15 -10.670 7.399 0.276 1.00 0.00 C ATOM 210 O ALA A 15 -9.734 7.219 -0.511 1.00 0.00 O ATOM 211 CB ALA A 15 -12.458 9.074 -0.208 1.00 0.00 C ATOM 0 HA ALA A 15 -12.223 7.203 -1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.788 9.599 -0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.487 9.198 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.352 9.487 0.795 1.00 0.00 H new ATOM 217 N ALA A 16 -10.533 7.435 1.589 1.00 0.00 N ATOM 218 CA ALA A 16 -9.255 7.266 2.237 1.00 0.00 C ATOM 219 C ALA A 16 -8.682 5.905 1.897 1.00 0.00 C ATOM 220 O ALA A 16 -7.472 5.751 1.772 1.00 0.00 O ATOM 221 CB ALA A 16 -9.410 7.397 3.753 1.00 0.00 C ATOM 0 H ALA A 16 -11.310 7.583 2.233 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.576 8.041 1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.439 7.268 4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.804 8.384 3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.097 6.633 4.116 1.00 0.00 H new ATOM 227 N VAL A 17 -9.552 4.907 1.787 1.00 0.00 N ATOM 228 CA VAL A 17 -9.077 3.560 1.503 1.00 0.00 C ATOM 229 C VAL A 17 -8.191 3.565 0.262 1.00 0.00 C ATOM 230 O VAL A 17 -7.259 2.769 0.148 1.00 0.00 O ATOM 231 CB VAL A 17 -10.244 2.582 1.328 1.00 0.00 C ATOM 232 CG1 VAL A 17 -10.654 2.486 -0.151 1.00 0.00 C ATOM 233 CG2 VAL A 17 -9.827 1.197 1.856 1.00 0.00 C ATOM 0 H VAL A 17 -10.563 5.000 1.887 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.488 3.223 2.356 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.102 2.945 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.484 1.787 -0.254 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.961 3.469 -0.508 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.808 2.134 -0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.654 0.497 1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.963 0.839 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.569 1.273 2.912 1.00 0.00 H new ATOM 243 N VAL A 18 -8.452 4.485 -0.654 1.00 0.00 N ATOM 244 CA VAL A 18 -7.613 4.593 -1.834 1.00 0.00 C ATOM 245 C VAL A 18 -6.250 5.132 -1.418 1.00 0.00 C ATOM 246 O VAL A 18 -5.205 4.655 -1.861 1.00 0.00 O ATOM 247 CB VAL A 18 -8.260 5.529 -2.858 1.00 0.00 C ATOM 248 CG1 VAL A 18 -7.269 5.827 -3.991 1.00 0.00 C ATOM 249 CG2 VAL A 18 -9.510 4.852 -3.433 1.00 0.00 C ATOM 0 H VAL A 18 -9.221 5.153 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.496 3.611 -2.293 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.536 6.465 -2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.735 6.494 -4.716 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.379 6.304 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.988 4.896 -4.483 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.978 5.512 -4.164 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.227 3.917 -3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.215 4.645 -2.628 1.00 0.00 H new ATOM 259 N LYS A 19 -6.295 6.149 -0.562 1.00 0.00 N ATOM 260 CA LYS A 19 -5.087 6.807 -0.059 1.00 0.00 C ATOM 261 C LYS A 19 -4.186 5.882 0.777 1.00 0.00 C ATOM 262 O LYS A 19 -2.963 5.921 0.637 1.00 0.00 O ATOM 263 CB LYS A 19 -5.491 8.023 0.784 1.00 0.00 C ATOM 264 CG LYS A 19 -4.245 8.741 1.322 1.00 0.00 C ATOM 265 CD LYS A 19 -3.411 9.275 0.154 1.00 0.00 C ATOM 266 CE LYS A 19 -2.319 10.202 0.689 1.00 0.00 C ATOM 267 NZ LYS A 19 -1.402 9.431 1.577 1.00 0.00 N ATOM 0 H LYS A 19 -7.163 6.541 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.503 7.106 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.083 8.711 0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.121 7.704 1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.540 9.562 1.975 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.649 8.054 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.963 8.447 -0.395 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.049 9.814 -0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.759 10.638 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.767 11.028 1.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.399 9.856 2.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.727 8.445 1.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.439 9.453 1.185 1.00 0.00 H new ATOM 281 N VAL A 20 -4.775 5.096 1.683 1.00 0.00 N ATOM 282 CA VAL A 20 -3.982 4.240 2.558 1.00 0.00 C ATOM 283 C VAL A 20 -3.271 3.127 1.805 1.00 0.00 C ATOM 284 O VAL A 20 -2.111 2.838 2.078 1.00 0.00 O ATOM 285 CB VAL A 20 -4.894 3.649 3.622 1.00 0.00 C ATOM 286 CG1 VAL A 20 -5.505 4.792 4.442 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.010 2.818 2.958 1.00 0.00 C ATOM 0 H VAL A 20 -5.783 5.037 1.826 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.205 4.854 3.013 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.319 2.995 4.277 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.161 4.380 5.208 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.709 5.366 4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.080 5.444 3.785 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.658 2.399 3.727 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.597 3.458 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.565 2.009 2.378 1.00 0.00 H new ATOM 297 N VAL A 21 -3.959 2.488 0.875 1.00 0.00 N ATOM 298 CA VAL A 21 -3.316 1.408 0.146 1.00 0.00 C ATOM 299 C VAL A 21 -2.123 1.919 -0.644 1.00 0.00 C ATOM 300 O VAL A 21 -1.063 1.313 -0.604 1.00 0.00 O ATOM 301 CB VAL A 21 -4.286 0.680 -0.777 1.00 0.00 C ATOM 302 CG1 VAL A 21 -3.486 -0.277 -1.681 1.00 0.00 C ATOM 303 CG2 VAL A 21 -5.292 -0.120 0.074 1.00 0.00 C ATOM 0 H VAL A 21 -4.925 2.686 0.613 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.966 0.691 0.889 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.830 1.396 -1.394 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.169 -0.805 -2.347 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.771 0.294 -2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.951 -0.999 -1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.988 -0.643 -0.582 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.755 -0.845 0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.845 0.562 0.721 1.00 0.00 H new ATOM 313 N GLU A 22 -2.286 3.020 -1.375 1.00 0.00 N ATOM 314 CA GLU A 22 -1.182 3.567 -2.161 1.00 0.00 C ATOM 315 C GLU A 22 -0.045 4.081 -1.276 1.00 0.00 C ATOM 316 O GLU A 22 1.128 3.873 -1.588 1.00 0.00 O ATOM 317 CB GLU A 22 -1.686 4.702 -3.057 1.00 0.00 C ATOM 318 CG GLU A 22 -2.584 4.139 -4.165 1.00 0.00 C ATOM 319 CD GLU A 22 -1.807 3.143 -5.020 1.00 0.00 C ATOM 320 OE1 GLU A 22 -0.705 3.474 -5.427 1.00 0.00 O ATOM 321 OE2 GLU A 22 -2.325 2.062 -5.255 1.00 0.00 O ATOM 0 H GLU A 22 -3.158 3.544 -1.440 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.788 2.756 -2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.241 5.427 -2.461 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.841 5.231 -3.497 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.453 3.651 -3.725 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.957 4.952 -4.789 1.00 0.00 H new ATOM 328 N SER A 23 -0.386 4.729 -0.160 1.00 0.00 N ATOM 329 CA SER A 23 0.649 5.220 0.749 1.00 0.00 C ATOM 330 C SER A 23 1.413 4.031 1.314 1.00 0.00 C ATOM 331 O SER A 23 2.642 3.992 1.323 1.00 0.00 O ATOM 332 CB SER A 23 0.017 6.020 1.890 1.00 0.00 C ATOM 333 OG SER A 23 1.039 6.477 2.765 1.00 0.00 O ATOM 0 H SER A 23 -1.345 4.922 0.130 1.00 0.00 H new ATOM 0 HA SER A 23 1.330 5.874 0.204 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.541 6.867 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.694 5.399 2.435 1.00 0.00 H new ATOM 0 HG SER A 23 0.638 6.991 3.496 1.00 0.00 H new ATOM 339 N GLN A 24 0.636 3.063 1.777 1.00 0.00 N ATOM 340 CA GLN A 24 1.178 1.843 2.349 1.00 0.00 C ATOM 341 C GLN A 24 1.986 1.099 1.301 1.00 0.00 C ATOM 342 O GLN A 24 3.020 0.505 1.603 1.00 0.00 O ATOM 343 CB GLN A 24 0.053 0.942 2.856 1.00 0.00 C ATOM 344 CG GLN A 24 0.657 -0.254 3.593 1.00 0.00 C ATOM 345 CD GLN A 24 1.435 0.221 4.816 1.00 0.00 C ATOM 346 OE1 GLN A 24 2.695 -0.095 4.938 1.00 0.00 O flip ATOM 347 NE2 GLN A 24 0.883 0.903 5.679 1.00 0.00 N flip ATOM 0 H GLN A 24 -0.383 3.102 1.766 1.00 0.00 H new ATOM 0 HA GLN A 24 1.821 2.110 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.604 1.501 3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.558 0.599 2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.134 -0.939 3.899 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.317 -0.807 2.925 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.102 1.149 5.582 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.411 1.222 6.491 1.00 0.00 H new ATOM 356 N ALA A 25 1.483 1.103 0.075 1.00 0.00 N ATOM 357 CA ALA A 25 2.159 0.387 -0.985 1.00 0.00 C ATOM 358 C ALA A 25 3.574 0.930 -1.100 1.00 0.00 C ATOM 359 O ALA A 25 4.544 0.180 -1.106 1.00 0.00 O ATOM 360 CB ALA A 25 1.453 0.602 -2.318 1.00 0.00 C ATOM 0 H ALA A 25 0.627 1.584 -0.202 1.00 0.00 H new ATOM 0 HA ALA A 25 2.159 -0.678 -0.751 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.978 0.055 -3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.427 0.241 -2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.448 1.665 -2.560 1.00 0.00 H new ATOM 366 N GLU A 26 3.684 2.251 -1.175 1.00 0.00 N ATOM 367 CA GLU A 26 4.970 2.923 -1.282 1.00 0.00 C ATOM 368 C GLU A 26 5.800 2.724 -0.036 1.00 0.00 C ATOM 369 O GLU A 26 7.011 2.549 -0.109 1.00 0.00 O ATOM 370 CB GLU A 26 4.756 4.419 -1.516 1.00 0.00 C ATOM 371 CG GLU A 26 6.114 5.109 -1.668 1.00 0.00 C ATOM 372 CD GLU A 26 5.915 6.592 -1.958 1.00 0.00 C ATOM 373 OE1 GLU A 26 4.774 7.015 -2.029 1.00 0.00 O ATOM 374 OE2 GLU A 26 6.908 7.285 -2.107 1.00 0.00 O ATOM 0 H GLU A 26 2.884 2.884 -1.163 1.00 0.00 H new ATOM 0 HA GLU A 26 5.506 2.488 -2.125 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.154 4.576 -2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.206 4.854 -0.681 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.699 4.983 -0.757 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.679 4.644 -2.476 1.00 0.00 H new ATOM 381 N LEU A 27 5.154 2.763 1.118 1.00 0.00 N ATOM 382 CA LEU A 27 5.892 2.584 2.350 1.00 0.00 C ATOM 383 C LEU A 27 6.531 1.208 2.341 1.00 0.00 C ATOM 384 O LEU A 27 7.689 1.045 2.713 1.00 0.00 O ATOM 385 CB LEU A 27 4.986 2.717 3.572 1.00 0.00 C ATOM 386 CG LEU A 27 5.828 2.521 4.840 1.00 0.00 C ATOM 387 CD1 LEU A 27 6.875 3.635 4.951 1.00 0.00 C ATOM 388 CD2 LEU A 27 4.917 2.546 6.072 1.00 0.00 C ATOM 0 H LEU A 27 4.151 2.912 1.225 1.00 0.00 H new ATOM 0 HA LEU A 27 6.654 3.361 2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.510 3.698 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.188 1.976 3.532 1.00 0.00 H new ATOM 0 HG LEU A 27 6.337 1.558 4.785 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.468 3.488 5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.529 3.608 4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.374 4.602 4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.517 2.407 6.971 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.402 3.505 6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.183 1.744 5.998 1.00 0.00 H new ATOM 400 N TYR A 28 5.778 0.216 1.890 1.00 0.00 N ATOM 401 CA TYR A 28 6.310 -1.120 1.813 1.00 0.00 C ATOM 402 C TYR A 28 7.481 -1.074 0.874 1.00 0.00 C ATOM 403 O TYR A 28 8.521 -1.638 1.154 1.00 0.00 O ATOM 404 CB TYR A 28 5.263 -2.162 1.402 1.00 0.00 C ATOM 405 CG TYR A 28 5.935 -3.506 1.244 1.00 0.00 C ATOM 406 CD1 TYR A 28 6.256 -4.265 2.376 1.00 0.00 C ATOM 407 CD2 TYR A 28 6.238 -3.993 -0.034 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.878 -5.510 2.232 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.860 -5.239 -0.178 1.00 0.00 C ATOM 410 CZ TYR A 28 7.181 -5.998 0.955 1.00 0.00 C ATOM 411 OH TYR A 28 7.795 -7.225 0.813 1.00 0.00 O ATOM 0 H TYR A 28 4.812 0.316 1.578 1.00 0.00 H new ATOM 0 HA TYR A 28 6.631 -1.448 2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.477 -2.221 2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.787 -1.868 0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 28 6.023 -3.889 3.361 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.992 -3.408 -0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 28 7.124 -6.095 3.106 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.093 -5.615 -1.163 1.00 0.00 H new ATOM 0 HH TYR A 28 7.933 -7.413 -0.139 1.00 0.00 H new ATOM 421 N GLU A 29 7.321 -0.379 -0.243 1.00 0.00 N ATOM 422 CA GLU A 29 8.402 -0.252 -1.195 1.00 0.00 C ATOM 423 C GLU A 29 9.580 0.439 -0.546 1.00 0.00 C ATOM 424 O GLU A 29 10.728 0.139 -0.859 1.00 0.00 O ATOM 425 CB GLU A 29 7.938 0.571 -2.382 1.00 0.00 C ATOM 426 CG GLU A 29 6.928 -0.263 -3.121 1.00 0.00 C ATOM 427 CD GLU A 29 6.211 0.572 -4.177 1.00 0.00 C ATOM 428 OE1 GLU A 29 6.356 1.782 -4.144 1.00 0.00 O ATOM 429 OE2 GLU A 29 5.526 -0.013 -5.000 1.00 0.00 O ATOM 0 H GLU A 29 6.460 0.100 -0.506 1.00 0.00 H new ATOM 0 HA GLU A 29 8.701 -1.246 -1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.496 1.511 -2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.778 0.824 -3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.425 -1.110 -3.595 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.202 -0.672 -2.418 1.00 0.00 H new ATOM 436 N LEU A 30 9.315 1.333 0.402 1.00 0.00 N ATOM 437 CA LEU A 30 10.427 1.950 1.077 1.00 0.00 C ATOM 438 C LEU A 30 11.136 0.843 1.827 1.00 0.00 C ATOM 439 O LEU A 30 12.350 0.669 1.714 1.00 0.00 O ATOM 440 CB LEU A 30 9.970 3.049 2.047 1.00 0.00 C ATOM 441 CG LEU A 30 11.186 3.641 2.774 1.00 0.00 C ATOM 442 CD1 LEU A 30 12.142 4.283 1.764 1.00 0.00 C ATOM 443 CD2 LEU A 30 10.715 4.703 3.770 1.00 0.00 C ATOM 0 H LEU A 30 8.386 1.629 0.702 1.00 0.00 H new ATOM 0 HA LEU A 30 11.085 2.436 0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.444 3.833 1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.267 2.638 2.771 1.00 0.00 H new ATOM 0 HG LEU A 30 11.708 2.843 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.001 4.700 2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.482 3.529 1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.624 5.078 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.577 5.124 4.287 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.189 5.495 3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.043 4.247 4.497 1.00 0.00 H new ATOM 455 N LYS A 31 10.341 0.056 2.559 1.00 0.00 N ATOM 456 CA LYS A 31 10.893 -1.083 3.285 1.00 0.00 C ATOM 457 C LYS A 31 11.721 -1.931 2.333 1.00 0.00 C ATOM 458 O LYS A 31 12.875 -2.265 2.602 1.00 0.00 O ATOM 459 CB LYS A 31 9.793 -1.928 3.937 1.00 0.00 C ATOM 460 CG LYS A 31 10.439 -3.080 4.710 1.00 0.00 C ATOM 461 CD LYS A 31 9.355 -3.909 5.403 1.00 0.00 C ATOM 462 CE LYS A 31 10.005 -5.083 6.138 1.00 0.00 C ATOM 463 NZ LYS A 31 10.919 -4.564 7.196 1.00 0.00 N ATOM 0 H LYS A 31 9.334 0.185 2.661 1.00 0.00 H new ATOM 0 HA LYS A 31 11.527 -0.705 4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.195 -1.313 4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.117 -2.318 3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.013 -3.710 4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.138 -2.688 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.800 -3.288 6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.638 -4.277 4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.238 -5.716 6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.561 -5.703 5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.107 -5.315 7.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.815 -4.261 6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.473 -3.754 7.673 1.00 0.00 H new ATOM 477 N ASN A 32 11.096 -2.261 1.198 1.00 0.00 N ATOM 478 CA ASN A 32 11.749 -3.065 0.161 1.00 0.00 C ATOM 479 C ASN A 32 11.601 -2.387 -1.197 1.00 0.00 C ATOM 480 O ASN A 32 10.558 -2.493 -1.836 1.00 0.00 O ATOM 481 CB ASN A 32 11.126 -4.461 0.110 1.00 0.00 C ATOM 482 CG ASN A 32 11.512 -5.248 1.356 1.00 0.00 C ATOM 483 OD1 ASN A 32 12.495 -4.921 2.022 1.00 0.00 O ATOM 484 ND2 ASN A 32 10.794 -6.278 1.715 1.00 0.00 N ATOM 0 H ASN A 32 10.140 -1.984 0.975 1.00 0.00 H new ATOM 0 HA ASN A 32 12.808 -3.155 0.402 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.041 -4.382 0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.465 -4.987 -0.782 1.00 0.00 H new ATOM 0 HD21 ASN A 32 11.047 -6.811 2.547 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.980 -6.549 1.164 1.00 0.00 H new ATOM 491 N THR A 33 12.634 -1.680 -1.629 1.00 0.00 N ATOM 492 CA THR A 33 12.582 -0.974 -2.906 1.00 0.00 C ATOM 493 C THR A 33 12.760 -1.917 -4.097 1.00 0.00 C ATOM 494 O THR A 33 12.506 -1.530 -5.238 1.00 0.00 O ATOM 495 CB THR A 33 13.668 0.102 -2.945 1.00 0.00 C ATOM 496 OG1 THR A 33 13.455 0.948 -4.066 1.00 0.00 O ATOM 497 CG2 THR A 33 15.042 -0.562 -3.058 1.00 0.00 C ATOM 0 H THR A 33 13.513 -1.578 -1.121 1.00 0.00 H new ATOM 0 HA THR A 33 11.594 -0.520 -2.987 1.00 0.00 H new ATOM 0 HB THR A 33 13.627 0.694 -2.031 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.939 0.466 -4.746 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.816 0.205 -3.086 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.205 -1.210 -2.197 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.086 -1.155 -3.972 1.00 0.00 H new ATOM 505 N ASN A 34 13.226 -3.133 -3.843 1.00 0.00 N ATOM 506 CA ASN A 34 13.462 -4.080 -4.930 1.00 0.00 C ATOM 507 C ASN A 34 12.174 -4.407 -5.690 1.00 0.00 C ATOM 508 O ASN A 34 12.175 -4.488 -6.918 1.00 0.00 O ATOM 509 CB ASN A 34 14.043 -5.367 -4.348 1.00 0.00 C ATOM 510 CG ASN A 34 15.469 -5.120 -3.874 1.00 0.00 C ATOM 511 OD1 ASN A 34 16.116 -4.174 -4.320 1.00 0.00 O ATOM 512 ND2 ASN A 34 15.992 -5.908 -2.976 1.00 0.00 N ATOM 0 H ASN A 34 13.446 -3.485 -2.911 1.00 0.00 H new ATOM 0 HA ASN A 34 14.158 -3.624 -5.633 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.428 -5.711 -3.517 1.00 0.00 H new ATOM 0 HB3 ASN A 34 14.031 -6.155 -5.101 1.00 0.00 H new ATOM 0 HD21 ASN A 34 16.941 -5.741 -2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.452 -6.692 -2.609 1.00 0.00 H new ATOM 519 N GLU A 35 11.083 -4.621 -4.958 1.00 0.00 N ATOM 520 CA GLU A 35 9.807 -4.971 -5.582 1.00 0.00 C ATOM 521 C GLU A 35 8.821 -3.809 -5.506 1.00 0.00 C ATOM 522 O GLU A 35 9.161 -2.727 -5.028 1.00 0.00 O ATOM 523 CB GLU A 35 9.207 -6.190 -4.877 1.00 0.00 C ATOM 524 CG GLU A 35 10.095 -7.410 -5.122 1.00 0.00 C ATOM 525 CD GLU A 35 9.536 -8.619 -4.381 1.00 0.00 C ATOM 526 OE1 GLU A 35 8.596 -8.441 -3.624 1.00 0.00 O ATOM 527 OE2 GLU A 35 10.055 -9.704 -4.579 1.00 0.00 O ATOM 0 H GLU A 35 11.055 -4.559 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 35 9.993 -5.200 -6.631 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.121 -5.999 -3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.200 -6.379 -5.249 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.150 -7.621 -6.190 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.111 -7.204 -4.785 1.00 0.00 H new ATOM 534 N LYS A 36 7.581 -4.061 -5.926 1.00 0.00 N ATOM 535 CA LYS A 36 6.538 -3.065 -5.854 1.00 0.00 C ATOM 536 C LYS A 36 5.425 -3.630 -4.999 1.00 0.00 C ATOM 537 O LYS A 36 4.893 -4.699 -5.293 1.00 0.00 O ATOM 538 CB LYS A 36 5.985 -2.750 -7.242 1.00 0.00 C ATOM 539 CG LYS A 36 6.578 -1.437 -7.758 1.00 0.00 C ATOM 540 CD LYS A 36 8.080 -1.606 -7.988 1.00 0.00 C ATOM 541 CE LYS A 36 8.656 -0.316 -8.573 1.00 0.00 C ATOM 542 NZ LYS A 36 10.120 -0.484 -8.794 1.00 0.00 N ATOM 0 H LYS A 36 7.284 -4.954 -6.320 1.00 0.00 H new ATOM 0 HA LYS A 36 6.941 -2.145 -5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.224 -3.561 -7.930 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.898 -2.676 -7.201 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.088 -1.146 -8.687 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.398 -0.638 -7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.578 -1.845 -7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.263 -2.439 -8.667 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.160 -0.077 -9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.473 0.518 -7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.514 0.392 -9.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.586 -0.693 -7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.283 -1.269 -9.456 1.00 0.00 H new ATOM 556 N ALA A 37 5.105 -2.952 -3.918 1.00 0.00 N ATOM 557 CA ALA A 37 4.090 -3.437 -3.015 1.00 0.00 C ATOM 558 C ALA A 37 2.796 -3.698 -3.733 1.00 0.00 C ATOM 559 O ALA A 37 2.483 -3.053 -4.729 1.00 0.00 O ATOM 560 CB ALA A 37 3.856 -2.421 -1.909 1.00 0.00 C ATOM 0 H ALA A 37 5.532 -2.067 -3.646 1.00 0.00 H new ATOM 0 HA ALA A 37 4.442 -4.377 -2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.088 -2.793 -1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.783 -2.264 -1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.529 -1.477 -2.345 1.00 0.00 H new ATOM 566 N SER A 38 2.055 -4.665 -3.219 1.00 0.00 N ATOM 567 CA SER A 38 0.792 -5.016 -3.824 1.00 0.00 C ATOM 568 C SER A 38 -0.247 -5.228 -2.750 1.00 0.00 C ATOM 569 O SER A 38 0.076 -5.447 -1.585 1.00 0.00 O ATOM 570 CB SER A 38 0.933 -6.289 -4.652 1.00 0.00 C ATOM 571 OG SER A 38 1.227 -7.377 -3.790 1.00 0.00 O ATOM 0 H SER A 38 2.306 -5.212 -2.395 1.00 0.00 H new ATOM 0 HA SER A 38 0.482 -4.201 -4.478 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.012 -6.484 -5.201 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.726 -6.170 -5.391 1.00 0.00 H new ATOM 0 HG SER A 38 0.862 -8.203 -4.170 1.00 0.00 H new ATOM 577 N LEU A 39 -1.492 -5.129 -3.149 1.00 0.00 N ATOM 578 CA LEU A 39 -2.586 -5.275 -2.216 1.00 0.00 C ATOM 579 C LEU A 39 -2.440 -6.562 -1.433 1.00 0.00 C ATOM 580 O LEU A 39 -2.538 -6.579 -0.209 1.00 0.00 O ATOM 581 CB LEU A 39 -3.874 -5.342 -3.004 1.00 0.00 C ATOM 582 CG LEU A 39 -5.036 -4.974 -2.108 1.00 0.00 C ATOM 583 CD1 LEU A 39 -5.972 -4.090 -2.907 1.00 0.00 C ATOM 584 CD2 LEU A 39 -5.757 -6.252 -1.675 1.00 0.00 C ATOM 0 H LEU A 39 -1.774 -4.948 -4.112 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.587 -4.432 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -3.828 -4.662 -3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.015 -6.345 -3.406 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.694 -4.447 -1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.823 -3.807 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.441 -3.193 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.326 -4.633 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.596 -5.995 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.125 -6.778 -2.556 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.064 -6.894 -1.132 1.00 0.00 H new ATOM 596 N SER A 40 -2.190 -7.631 -2.154 1.00 0.00 N ATOM 597 CA SER A 40 -2.015 -8.927 -1.536 1.00 0.00 C ATOM 598 C SER A 40 -0.806 -8.920 -0.608 1.00 0.00 C ATOM 599 O SER A 40 -0.843 -9.489 0.482 1.00 0.00 O ATOM 600 CB SER A 40 -1.830 -9.998 -2.610 1.00 0.00 C ATOM 601 OG SER A 40 -1.655 -11.263 -1.985 1.00 0.00 O ATOM 0 H SER A 40 -2.103 -7.629 -3.170 1.00 0.00 H new ATOM 0 HA SER A 40 -2.906 -9.151 -0.950 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.697 -10.022 -3.270 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.965 -9.763 -3.230 1.00 0.00 H new ATOM 0 HG SER A 40 -1.537 -11.953 -2.671 1.00 0.00 H new ATOM 607 N LYS A 41 0.283 -8.309 -1.068 1.00 0.00 N ATOM 608 CA LYS A 41 1.509 -8.284 -0.286 1.00 0.00 C ATOM 609 C LYS A 41 1.401 -7.503 1.005 1.00 0.00 C ATOM 610 O LYS A 41 1.835 -7.985 2.041 1.00 0.00 O ATOM 611 CB LYS A 41 2.660 -7.746 -1.130 1.00 0.00 C ATOM 612 CG LYS A 41 3.058 -8.802 -2.163 1.00 0.00 C ATOM 613 CD LYS A 41 4.061 -8.211 -3.159 1.00 0.00 C ATOM 614 CE LYS A 41 5.391 -7.927 -2.456 1.00 0.00 C ATOM 615 NZ LYS A 41 5.997 -9.211 -2.000 1.00 0.00 N ATOM 0 H LYS A 41 0.339 -7.831 -1.967 1.00 0.00 H new ATOM 0 HA LYS A 41 1.703 -9.317 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.361 -6.825 -1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.511 -7.502 -0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.496 -9.665 -1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.173 -9.156 -2.692 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.218 -8.905 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.662 -7.291 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.071 -7.413 -3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.230 -7.266 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.993 -9.249 -2.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.942 -9.272 -0.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.479 -10.008 -2.422 1.00 0.00 H new ATOM 629 N LEU A 42 0.896 -6.283 0.951 1.00 0.00 N ATOM 630 CA LEU A 42 0.844 -5.467 2.135 1.00 0.00 C ATOM 631 C LEU A 42 -0.005 -6.161 3.136 1.00 0.00 C ATOM 632 O LEU A 42 0.196 -6.075 4.346 1.00 0.00 O ATOM 633 CB LEU A 42 0.120 -4.155 1.832 1.00 0.00 C ATOM 634 CG LEU A 42 0.875 -3.339 0.791 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.067 -2.076 0.456 1.00 0.00 C ATOM 636 CD2 LEU A 42 2.243 -2.953 1.343 1.00 0.00 C ATOM 0 H LEU A 42 0.522 -5.846 0.108 1.00 0.00 H new ATOM 0 HA LEU A 42 1.861 -5.289 2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.887 -4.367 1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.016 -3.574 2.748 1.00 0.00 H new ATOM 0 HG LEU A 42 1.011 -3.930 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.603 -1.488 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.907 -2.362 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.069 -1.481 1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.784 -2.369 0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.116 -2.359 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.808 -3.855 1.578 1.00 0.00 H new ATOM 648 N VAL A 43 -1.053 -6.721 2.594 1.00 0.00 N ATOM 649 CA VAL A 43 -2.024 -7.273 3.441 1.00 0.00 C ATOM 650 C VAL A 43 -1.534 -8.521 4.069 1.00 0.00 C ATOM 651 O VAL A 43 -1.688 -8.668 5.283 1.00 0.00 O ATOM 652 CB VAL A 43 -3.351 -7.402 2.749 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.607 -8.826 2.259 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.439 -6.966 3.729 1.00 0.00 C ATOM 0 H VAL A 43 -1.237 -6.797 1.594 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.205 -6.584 4.266 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.355 -6.766 1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.578 -8.872 1.765 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.827 -9.114 1.554 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.599 -9.510 3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.415 -7.050 3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.411 -7.605 4.611 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.268 -5.931 4.025 1.00 0.00 H new ATOM 664 N SER A 44 -0.913 -9.431 3.329 1.00 0.00 N ATOM 665 CA SER A 44 -0.429 -10.572 4.019 1.00 0.00 C ATOM 666 C SER A 44 0.579 -10.054 5.028 1.00 0.00 C ATOM 667 O SER A 44 0.490 -10.340 6.223 1.00 0.00 O ATOM 668 CB SER A 44 0.214 -11.571 3.058 1.00 0.00 C ATOM 669 OG SER A 44 0.701 -12.681 3.794 1.00 0.00 O ATOM 0 H SER A 44 -0.750 -9.393 2.323 1.00 0.00 H new ATOM 0 HA SER A 44 -1.241 -11.109 4.510 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.515 -11.902 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.029 -11.096 2.512 1.00 0.00 H new ATOM 0 HG SER A 44 1.113 -13.325 3.181 1.00 0.00 H new ATOM 675 N SER A 45 1.467 -9.190 4.513 1.00 0.00 N ATOM 676 CA SER A 45 2.463 -8.426 5.296 1.00 0.00 C ATOM 677 C SER A 45 1.880 -7.678 6.519 1.00 0.00 C ATOM 678 O SER A 45 2.589 -6.852 7.095 1.00 0.00 O ATOM 679 CB SER A 45 3.175 -7.418 4.399 1.00 0.00 C ATOM 680 OG SER A 45 4.184 -6.753 5.148 1.00 0.00 O ATOM 0 H SER A 45 1.517 -8.995 3.513 1.00 0.00 H new ATOM 0 HA SER A 45 3.156 -9.172 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.617 -7.926 3.542 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.460 -6.694 4.007 1.00 0.00 H new ATOM 0 HG SER A 45 4.300 -5.843 4.804 1.00 0.00 H new ATOM 686 N GLY A 46 0.590 -7.892 6.840 1.00 0.00 N ATOM 687 CA GLY A 46 -0.138 -7.160 7.877 1.00 0.00 C ATOM 688 C GLY A 46 0.377 -5.739 8.092 1.00 0.00 C ATOM 689 O GLY A 46 0.319 -5.195 9.195 1.00 0.00 O ATOM 0 H GLY A 46 0.019 -8.595 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.194 -7.119 7.609 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.068 -7.710 8.816 1.00 0.00 H new ATOM 693 N ASN A 47 0.756 -5.108 6.974 1.00 0.00 N ATOM 694 CA ASN A 47 1.137 -3.705 6.972 1.00 0.00 C ATOM 695 C ASN A 47 -0.110 -2.915 7.300 1.00 0.00 C ATOM 696 O ASN A 47 -0.097 -1.925 8.032 1.00 0.00 O ATOM 697 CB ASN A 47 1.639 -3.297 5.586 1.00 0.00 C ATOM 698 CG ASN A 47 3.027 -3.874 5.329 1.00 0.00 C ATOM 699 OD1 ASN A 47 3.234 -4.575 4.340 1.00 0.00 O ATOM 700 ND2 ASN A 47 3.994 -3.620 6.167 1.00 0.00 N ATOM 0 H ASN A 47 0.804 -5.556 6.059 1.00 0.00 H new ATOM 0 HA ASN A 47 1.933 -3.520 7.694 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.945 -3.650 4.823 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.671 -2.210 5.510 1.00 0.00 H new ATOM 0 HD21 ASN A 47 4.925 -4.003 6.003 1.00 0.00 H new ATOM 0 HD22 ASN A 47 3.819 -3.038 6.986 1.00 0.00 H new ATOM 707 N ILE A 48 -1.190 -3.421 6.725 1.00 0.00 N ATOM 708 CA ILE A 48 -2.521 -2.891 6.867 1.00 0.00 C ATOM 709 C ILE A 48 -3.458 -4.072 7.063 1.00 0.00 C ATOM 710 O ILE A 48 -2.998 -5.188 7.305 1.00 0.00 O ATOM 711 CB ILE A 48 -2.894 -2.111 5.605 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.519 -2.936 4.368 1.00 0.00 C ATOM 713 CG2 ILE A 48 -2.133 -0.793 5.578 1.00 0.00 C ATOM 714 CD1 ILE A 48 -3.196 -2.343 3.131 1.00 0.00 C ATOM 0 H ILE A 48 -1.153 -4.245 6.125 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.590 -2.212 7.717 1.00 0.00 H new ATOM 0 HB ILE A 48 -3.966 -1.914 5.604 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.437 -2.941 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -2.828 -3.973 4.502 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -2.399 -0.238 4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.393 -0.205 6.458 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.061 -0.992 5.578 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.928 -2.931 2.253 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.278 -2.362 3.264 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.865 -1.314 2.993 1.00 0.00 H new ATOM 726 N SER A 49 -4.755 -3.849 6.943 1.00 0.00 N ATOM 727 CA SER A 49 -5.699 -4.946 7.097 1.00 0.00 C ATOM 728 C SER A 49 -6.645 -5.009 5.910 1.00 0.00 C ATOM 729 O SER A 49 -6.930 -4.002 5.272 1.00 0.00 O ATOM 730 CB SER A 49 -6.495 -4.771 8.389 1.00 0.00 C ATOM 731 OG SER A 49 -7.226 -3.555 8.331 1.00 0.00 O ATOM 0 H SER A 49 -5.174 -2.940 6.744 1.00 0.00 H new ATOM 0 HA SER A 49 -5.139 -5.880 7.144 1.00 0.00 H new ATOM 0 HB2 SER A 49 -7.176 -5.611 8.527 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.821 -4.763 9.246 1.00 0.00 H new ATOM 0 HG SER A 49 -7.739 -3.442 9.158 1.00 0.00 H new ATOM 737 N GLN A 50 -7.078 -6.220 5.584 1.00 0.00 N ATOM 738 CA GLN A 50 -7.943 -6.451 4.430 1.00 0.00 C ATOM 739 C GLN A 50 -9.217 -5.604 4.410 1.00 0.00 C ATOM 740 O GLN A 50 -9.976 -5.691 3.466 1.00 0.00 O ATOM 741 CB GLN A 50 -8.349 -7.909 4.329 1.00 0.00 C ATOM 742 CG GLN A 50 -7.440 -8.619 3.326 1.00 0.00 C ATOM 743 CD GLN A 50 -8.112 -9.885 2.823 1.00 0.00 C ATOM 744 OE1 GLN A 50 -8.392 -9.987 1.555 1.00 0.00 O flip ATOM 745 NE2 GLN A 50 -8.397 -10.794 3.601 1.00 0.00 N flip ATOM 0 H GLN A 50 -6.843 -7.064 6.106 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.333 -6.152 3.578 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.275 -8.387 5.306 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.389 -7.988 4.013 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.221 -7.956 2.489 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.488 -8.865 3.796 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.174 -10.705 4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.856 -11.636 3.255 1.00 0.00 H new ATOM 754 N LYS A 51 -9.443 -4.751 5.382 1.00 0.00 N ATOM 755 CA LYS A 51 -10.606 -3.896 5.302 1.00 0.00 C ATOM 756 C LYS A 51 -10.200 -2.832 4.306 1.00 0.00 C ATOM 757 O LYS A 51 -10.932 -2.461 3.384 1.00 0.00 O ATOM 758 CB LYS A 51 -10.943 -3.327 6.683 1.00 0.00 C ATOM 759 CG LYS A 51 -9.955 -2.245 7.132 1.00 0.00 C ATOM 760 CD LYS A 51 -10.342 -1.748 8.527 1.00 0.00 C ATOM 761 CE LYS A 51 -9.361 -0.661 8.972 1.00 0.00 C ATOM 762 NZ LYS A 51 -9.741 -0.174 10.328 1.00 0.00 N ATOM 0 H LYS A 51 -8.860 -4.631 6.211 1.00 0.00 H new ATOM 0 HA LYS A 51 -11.513 -4.410 4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -11.950 -2.909 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.947 -4.136 7.414 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.941 -2.646 7.145 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.961 -1.416 6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.358 -1.353 8.515 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.330 -2.576 9.236 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.346 -1.057 8.987 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.370 0.165 8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.075 0.565 10.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.704 0.219 10.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.710 -0.965 11.002 1.00 0.00 H new ATOM 776 N GLN A 52 -8.955 -2.428 4.496 1.00 0.00 N ATOM 777 CA GLN A 52 -8.314 -1.489 3.641 1.00 0.00 C ATOM 778 C GLN A 52 -8.039 -2.177 2.320 1.00 0.00 C ATOM 779 O GLN A 52 -8.373 -1.659 1.254 1.00 0.00 O ATOM 780 CB GLN A 52 -7.003 -1.043 4.287 1.00 0.00 C ATOM 781 CG GLN A 52 -7.208 0.270 5.040 1.00 0.00 C ATOM 782 CD GLN A 52 -6.011 0.533 5.951 1.00 0.00 C ATOM 783 OE1 GLN A 52 -4.921 1.060 5.461 1.00 0.00 O flip ATOM 784 NE2 GLN A 52 -6.070 0.246 7.145 1.00 0.00 N flip ATOM 0 H GLN A 52 -8.368 -2.757 5.263 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.942 -0.613 3.479 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.646 -1.812 4.972 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.236 -0.917 3.522 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.327 1.091 4.333 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.123 0.223 5.630 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.921 -0.166 7.529 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.268 0.420 7.751 1.00 0.00 H new ATOM 793 N ALA A 53 -7.369 -3.332 2.391 1.00 0.00 N ATOM 794 CA ALA A 53 -7.001 -4.037 1.169 1.00 0.00 C ATOM 795 C ALA A 53 -8.208 -4.485 0.355 1.00 0.00 C ATOM 796 O ALA A 53 -8.198 -4.414 -0.859 1.00 0.00 O ATOM 797 CB ALA A 53 -6.125 -5.239 1.505 1.00 0.00 C ATOM 0 H ALA A 53 -7.079 -3.785 3.258 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.446 -3.331 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.855 -5.760 0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.220 -4.900 2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.673 -5.917 2.159 1.00 0.00 H new ATOM 803 N ASP A 54 -9.240 -4.970 1.001 1.00 0.00 N ATOM 804 CA ASP A 54 -10.394 -5.432 0.234 1.00 0.00 C ATOM 805 C ASP A 54 -11.060 -4.336 -0.562 1.00 0.00 C ATOM 806 O ASP A 54 -11.470 -4.565 -1.701 1.00 0.00 O ATOM 807 CB ASP A 54 -11.441 -6.086 1.124 1.00 0.00 C ATOM 808 CG ASP A 54 -10.938 -7.436 1.623 1.00 0.00 C ATOM 809 OD1 ASP A 54 -9.957 -7.915 1.083 1.00 0.00 O ATOM 810 OD2 ASP A 54 -11.543 -7.971 2.539 1.00 0.00 O ATOM 0 H ASP A 54 -9.316 -5.058 2.014 1.00 0.00 H new ATOM 0 HA ASP A 54 -9.988 -6.165 -0.463 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.665 -5.438 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.370 -6.218 0.569 1.00 0.00 H new ATOM 815 N SER A 55 -11.173 -3.150 -0.004 1.00 0.00 N ATOM 816 CA SER A 55 -11.798 -2.083 -0.749 1.00 0.00 C ATOM 817 C SER A 55 -10.959 -1.718 -1.966 1.00 0.00 C ATOM 818 O SER A 55 -11.493 -1.487 -3.058 1.00 0.00 O ATOM 819 CB SER A 55 -11.971 -0.865 0.137 1.00 0.00 C ATOM 820 OG SER A 55 -12.890 -1.163 1.179 1.00 0.00 O ATOM 0 H SER A 55 -10.851 -2.906 0.933 1.00 0.00 H new ATOM 0 HA SER A 55 -12.776 -2.425 -1.088 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.010 -0.570 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.333 -0.022 -0.452 1.00 0.00 H new ATOM 0 HG SER A 55 -12.412 -1.574 1.929 1.00 0.00 H new ATOM 826 N TYR A 56 -9.637 -1.652 -1.803 1.00 0.00 N ATOM 827 CA TYR A 56 -8.802 -1.285 -2.941 1.00 0.00 C ATOM 828 C TYR A 56 -8.753 -2.445 -3.928 1.00 0.00 C ATOM 829 O TYR A 56 -8.658 -2.259 -5.140 1.00 0.00 O ATOM 830 CB TYR A 56 -7.410 -0.852 -2.466 1.00 0.00 C ATOM 831 CG TYR A 56 -6.834 0.174 -3.424 1.00 0.00 C ATOM 832 CD1 TYR A 56 -7.528 1.369 -3.666 1.00 0.00 C ATOM 833 CD2 TYR A 56 -5.606 -0.055 -4.052 1.00 0.00 C ATOM 834 CE1 TYR A 56 -7.000 2.326 -4.535 1.00 0.00 C ATOM 835 CE2 TYR A 56 -5.078 0.909 -4.922 1.00 0.00 C ATOM 836 CZ TYR A 56 -5.774 2.096 -5.163 1.00 0.00 C ATOM 837 OH TYR A 56 -5.251 3.042 -6.022 1.00 0.00 O ATOM 0 H TYR A 56 -9.140 -1.839 -0.932 1.00 0.00 H new ATOM 0 HA TYR A 56 -9.233 -0.429 -3.460 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -7.473 -0.431 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -6.751 -1.718 -2.407 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -8.474 1.549 -3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -5.066 -0.972 -3.867 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -7.539 3.243 -4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -4.130 0.733 -5.408 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.276 2.948 -6.058 1.00 0.00 H new ATOM 847 N LYS A 57 -8.863 -3.649 -3.396 1.00 0.00 N ATOM 848 CA LYS A 57 -8.885 -4.846 -4.219 1.00 0.00 C ATOM 849 C LYS A 57 -10.076 -4.767 -5.129 1.00 0.00 C ATOM 850 O LYS A 57 -10.021 -5.152 -6.297 1.00 0.00 O ATOM 851 CB LYS A 57 -8.996 -6.092 -3.351 1.00 0.00 C ATOM 852 CG LYS A 57 -8.973 -7.339 -4.234 1.00 0.00 C ATOM 853 CD LYS A 57 -9.059 -8.589 -3.356 1.00 0.00 C ATOM 854 CE LYS A 57 -9.041 -9.839 -4.239 1.00 0.00 C ATOM 855 NZ LYS A 57 -9.117 -11.056 -3.382 1.00 0.00 N ATOM 0 H LYS A 57 -8.939 -3.825 -2.394 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.961 -4.909 -4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.172 -6.125 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -9.919 -6.062 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.807 -7.316 -4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.059 -7.361 -4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.223 -8.613 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.972 -8.565 -2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -9.880 -9.818 -4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.131 -9.860 -4.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.105 -11.905 -3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.302 -11.077 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.997 -11.036 -2.828 1.00 0.00 H new ATOM 869 N ALA A 58 -11.149 -4.230 -4.582 1.00 0.00 N ATOM 870 CA ALA A 58 -12.362 -4.051 -5.326 1.00 0.00 C ATOM 871 C ALA A 58 -12.138 -3.038 -6.435 1.00 0.00 C ATOM 872 O ALA A 58 -12.861 -3.045 -7.422 1.00 0.00 O ATOM 873 CB ALA A 58 -13.470 -3.579 -4.382 1.00 0.00 C ATOM 0 H ALA A 58 -11.196 -3.910 -3.615 1.00 0.00 H new ATOM 0 HA ALA A 58 -12.661 -4.997 -5.777 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -14.393 -3.442 -4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.627 -4.325 -3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -13.180 -2.633 -3.925 1.00 0.00 H new ATOM 879 N TYR A 59 -11.102 -2.197 -6.323 1.00 0.00 N ATOM 880 CA TYR A 59 -10.806 -1.269 -7.409 1.00 0.00 C ATOM 881 C TYR A 59 -10.407 -2.076 -8.647 1.00 0.00 C ATOM 882 O TYR A 59 -10.934 -1.863 -9.738 1.00 0.00 O ATOM 883 CB TYR A 59 -9.676 -0.305 -7.035 1.00 0.00 C ATOM 884 CG TYR A 59 -9.441 0.654 -8.179 1.00 0.00 C ATOM 885 CD1 TYR A 59 -10.307 1.736 -8.373 1.00 0.00 C ATOM 886 CD2 TYR A 59 -8.357 0.461 -9.044 1.00 0.00 C ATOM 887 CE1 TYR A 59 -10.090 2.626 -9.433 1.00 0.00 C ATOM 888 CE2 TYR A 59 -8.140 1.350 -10.104 1.00 0.00 C ATOM 889 CZ TYR A 59 -9.007 2.432 -10.298 1.00 0.00 C ATOM 890 OH TYR A 59 -8.792 3.309 -11.341 1.00 0.00 O ATOM 0 H TYR A 59 -10.477 -2.143 -5.519 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.695 -0.672 -7.610 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -9.936 0.246 -6.131 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -8.764 -0.861 -6.818 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -11.143 1.885 -7.705 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.688 -0.374 -8.894 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -10.758 3.461 -9.583 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -7.304 1.201 -10.772 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.998 3.031 -11.844 1.00 0.00 H new ATOM 1046 N VAL A 70 -0.153 0.304 -7.760 1.00 0.00 N ATOM 1047 CA VAL A 70 1.069 -0.433 -7.410 1.00 0.00 C ATOM 1048 C VAL A 70 1.080 -1.806 -8.043 1.00 0.00 C ATOM 1049 O VAL A 70 0.458 -2.006 -9.086 1.00 0.00 O ATOM 1050 CB VAL A 70 1.313 -0.485 -5.907 1.00 0.00 C ATOM 1051 CG1 VAL A 70 1.278 0.950 -5.370 1.00 0.00 C ATOM 1052 CG2 VAL A 70 0.286 -1.376 -5.199 1.00 0.00 C ATOM 0 HA VAL A 70 1.908 0.124 -7.827 1.00 0.00 H new ATOM 0 HB VAL A 70 2.288 -0.930 -5.708 1.00 0.00 H new ATOM 0 HG11 VAL A 70 1.450 0.940 -4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 70 2.055 1.540 -5.857 1.00 0.00 H new ATOM 0 HG13 VAL A 70 0.304 1.392 -5.577 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.492 -1.389 -4.129 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.716 -0.984 -5.371 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.351 -2.390 -5.593 1.00 0.00 H new ATOM 1062 N ALA A 71 1.828 -2.743 -7.478 1.00 0.00 N ATOM 1063 CA ALA A 71 1.919 -4.035 -8.101 1.00 0.00 C ATOM 1064 C ALA A 71 0.559 -4.740 -8.189 1.00 0.00 C ATOM 1065 O ALA A 71 0.276 -5.398 -9.187 1.00 0.00 O ATOM 1066 CB ALA A 71 2.914 -4.915 -7.350 1.00 0.00 C ATOM 0 H ALA A 71 2.362 -2.630 -6.616 1.00 0.00 H new ATOM 0 HA ALA A 71 2.269 -3.874 -9.121 1.00 0.00 H new ATOM 0 HB1 ALA A 71 2.973 -5.891 -7.832 1.00 0.00 H new ATOM 0 HB2 ALA A 71 3.897 -4.444 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.583 -5.040 -6.319 1.00 0.00 H new