USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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 28 ASN : amide:sc= -1.29 K(o=-2.2,f=-2.9) USER MOD Set 1.2: A 41 LYS NZ :NH3+ 179:sc= -0.918 (180deg=-1) USER MOD Single : A 19 SER OG : rot 180:sc= -1.34 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= 0.907 (180deg=-0.609!) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.204) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.268 K(o=-0.27,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -1.74! K(o=-1.7!,f=-0.017) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 157:sc= -0.915 (180deg=-1.72) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.494 3.937 -3.551 1.00 0.49 N ATOM 274 CA SER A 19 4.825 2.673 -3.967 1.00 0.33 C ATOM 275 C SER A 19 3.801 2.268 -2.905 1.00 0.29 C ATOM 276 O SER A 19 2.708 1.838 -3.214 1.00 0.28 O ATOM 277 CB SER A 19 5.873 1.571 -4.115 1.00 0.41 C ATOM 278 OG SER A 19 6.414 1.263 -2.838 1.00 0.80 O ATOM 0 HA SER A 19 4.318 2.822 -4.921 1.00 0.33 H new ATOM 0 HB2 SER A 19 5.423 0.682 -4.556 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.665 1.895 -4.790 1.00 0.41 H new ATOM 0 HG SER A 19 7.086 0.555 -2.929 1.00 0.80 H new ATOM 284 N LEU A 20 4.142 2.414 -1.654 1.00 0.31 N ATOM 285 CA LEU A 20 3.184 2.048 -0.575 1.00 0.32 C ATOM 286 C LEU A 20 2.007 3.025 -0.605 1.00 0.25 C ATOM 287 O LEU A 20 0.866 2.644 -0.445 1.00 0.23 O ATOM 288 CB LEU A 20 3.892 2.140 0.786 1.00 0.41 C ATOM 289 CG LEU A 20 4.759 0.894 1.027 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.875 -0.355 1.223 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.703 0.683 -0.164 1.00 1.09 C ATOM 0 H LEU A 20 5.042 2.771 -1.333 1.00 0.31 H new ATOM 0 HA LEU A 20 2.823 1.031 -0.727 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.514 3.035 0.819 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.153 2.235 1.581 1.00 0.41 H new ATOM 0 HG LEU A 20 5.346 1.047 1.933 1.00 0.45 H new ATOM 0 HD11 LEU A 20 4.508 -1.226 1.392 1.00 0.99 H new ATOM 0 HD12 LEU A 20 3.223 -0.208 2.084 1.00 0.99 H new ATOM 0 HD13 LEU A 20 3.268 -0.515 0.332 1.00 0.99 H new ATOM 0 HD21 LEU A 20 6.316 -0.201 0.010 1.00 1.09 H new ATOM 0 HD22 LEU A 20 5.117 0.545 -1.073 1.00 1.09 H new ATOM 0 HD23 LEU A 20 6.347 1.555 -0.277 1.00 1.09 H new ATOM 303 N ALA A 21 2.281 4.282 -0.811 1.00 0.24 N ATOM 304 CA ALA A 21 1.190 5.286 -0.852 1.00 0.22 C ATOM 305 C ALA A 21 0.332 5.078 -2.103 1.00 0.18 C ATOM 306 O ALA A 21 -0.878 5.114 -2.046 1.00 0.19 O ATOM 307 CB ALA A 21 1.796 6.691 -0.878 1.00 0.27 C ATOM 0 H ALA A 21 3.219 4.656 -0.953 1.00 0.24 H new ATOM 0 HA ALA A 21 0.564 5.170 0.032 1.00 0.22 H new ATOM 0 HB1 ALA A 21 0.997 7.431 -0.908 1.00 0.27 H new ATOM 0 HB2 ALA A 21 2.399 6.844 0.017 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.425 6.800 -1.762 1.00 0.27 H new ATOM 313 N GLU A 22 0.942 4.863 -3.238 1.00 0.18 N ATOM 314 CA GLU A 22 0.136 4.665 -4.477 1.00 0.19 C ATOM 315 C GLU A 22 -0.775 3.451 -4.300 1.00 0.18 C ATOM 316 O GLU A 22 -1.953 3.502 -4.592 1.00 0.21 O ATOM 317 CB GLU A 22 1.069 4.445 -5.671 1.00 0.24 C ATOM 318 CG GLU A 22 0.246 4.254 -6.950 1.00 0.50 C ATOM 319 CD GLU A 22 1.187 4.091 -8.145 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.378 4.284 -7.967 1.00 1.15 O ATOM 321 OE2 GLU A 22 0.699 3.780 -9.220 1.00 1.27 O ATOM 0 H GLU A 22 1.954 4.816 -3.361 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.473 5.550 -4.660 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.738 5.299 -5.783 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.695 3.570 -5.497 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.394 3.377 -6.855 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.409 5.111 -7.104 1.00 0.50 H new ATOM 328 N ALA A 23 -0.246 2.363 -3.815 1.00 0.18 N ATOM 329 CA ALA A 23 -1.094 1.158 -3.613 1.00 0.19 C ATOM 330 C ALA A 23 -2.217 1.506 -2.637 1.00 0.15 C ATOM 331 O ALA A 23 -3.374 1.218 -2.870 1.00 0.16 O ATOM 332 CB ALA A 23 -0.246 0.024 -3.035 1.00 0.23 C ATOM 0 H ALA A 23 0.733 2.257 -3.551 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.515 0.837 -4.566 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.869 -0.858 -2.888 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.562 -0.214 -3.726 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.174 0.335 -2.079 1.00 0.23 H new ATOM 338 N LYS A 24 -1.877 2.133 -1.546 1.00 0.15 N ATOM 339 CA LYS A 24 -2.909 2.512 -0.546 1.00 0.18 C ATOM 340 C LYS A 24 -3.815 3.591 -1.143 1.00 0.19 C ATOM 341 O LYS A 24 -5.014 3.583 -0.954 1.00 0.26 O ATOM 342 CB LYS A 24 -2.217 3.054 0.706 1.00 0.22 C ATOM 343 CG LYS A 24 -1.503 1.908 1.428 1.00 0.21 C ATOM 344 CD LYS A 24 -0.810 2.446 2.680 1.00 0.27 C ATOM 345 CE LYS A 24 -0.095 1.303 3.402 1.00 0.53 C ATOM 346 NZ LYS A 24 0.783 1.863 4.468 1.00 1.23 N ATOM 0 H LYS A 24 -0.923 2.400 -1.304 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.509 1.642 -0.281 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.501 3.829 0.433 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.949 3.516 1.368 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.220 1.133 1.701 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.772 1.446 0.765 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -0.094 3.221 2.407 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.542 2.907 3.343 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.825 0.621 3.838 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.498 0.725 2.693 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.917 1.153 5.216 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.706 2.115 4.061 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.340 2.712 4.872 1.00 1.23 H new ATOM 360 N VAL A 25 -3.249 4.524 -1.864 1.00 0.19 N ATOM 361 CA VAL A 25 -4.086 5.598 -2.469 1.00 0.23 C ATOM 362 C VAL A 25 -5.004 4.994 -3.538 1.00 0.24 C ATOM 363 O VAL A 25 -6.193 5.245 -3.554 1.00 0.27 O ATOM 364 CB VAL A 25 -3.181 6.670 -3.090 1.00 0.27 C ATOM 365 CG1 VAL A 25 -4.024 7.642 -3.925 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.456 7.447 -1.973 1.00 0.29 C ATOM 0 H VAL A 25 -2.250 4.587 -2.058 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.700 6.060 -1.696 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.445 6.187 -3.733 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.376 8.401 -4.364 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.531 7.094 -4.720 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.765 8.122 -3.286 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.814 8.208 -2.417 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -3.191 7.925 -1.326 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.849 6.758 -1.385 1.00 0.29 H new ATOM 376 N LEU A 26 -4.471 4.195 -4.425 1.00 0.22 N ATOM 377 CA LEU A 26 -5.334 3.582 -5.476 1.00 0.25 C ATOM 378 C LEU A 26 -6.413 2.727 -4.809 1.00 0.23 C ATOM 379 O LEU A 26 -7.560 2.733 -5.209 1.00 0.28 O ATOM 380 CB LEU A 26 -4.486 2.703 -6.404 1.00 0.26 C ATOM 381 CG LEU A 26 -3.563 3.568 -7.273 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.669 2.646 -8.111 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.394 4.477 -8.204 1.00 0.78 C ATOM 0 H LEU A 26 -3.484 3.942 -4.467 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.801 4.373 -6.063 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.891 2.008 -5.812 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.137 2.103 -7.040 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.951 4.202 -6.631 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -2.008 3.248 -8.734 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -2.072 2.018 -7.449 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.291 2.015 -8.746 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.724 5.084 -8.813 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -5.017 3.861 -8.853 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -5.029 5.129 -7.604 1.00 0.78 H new ATOM 395 N ALA A 27 -6.059 1.999 -3.786 1.00 0.18 N ATOM 396 CA ALA A 27 -7.068 1.153 -3.089 1.00 0.18 C ATOM 397 C ALA A 27 -8.043 2.060 -2.338 1.00 0.16 C ATOM 398 O ALA A 27 -9.225 1.794 -2.260 1.00 0.19 O ATOM 399 CB ALA A 27 -6.365 0.228 -2.095 1.00 0.20 C ATOM 0 H ALA A 27 -5.115 1.953 -3.403 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.609 0.550 -3.819 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -7.105 -0.390 -1.587 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.663 -0.413 -2.628 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.825 0.826 -1.361 1.00 0.20 H new ATOM 405 N ASN A 28 -7.544 3.126 -1.777 1.00 0.15 N ATOM 406 CA ASN A 28 -8.421 4.059 -1.016 1.00 0.14 C ATOM 407 C ASN A 28 -9.512 4.617 -1.938 1.00 0.15 C ATOM 408 O ASN A 28 -10.650 4.770 -1.541 1.00 0.18 O ATOM 409 CB ASN A 28 -7.571 5.212 -0.476 1.00 0.15 C ATOM 410 CG ASN A 28 -8.437 6.125 0.391 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.028 7.068 -0.100 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.530 5.889 1.671 1.00 0.22 N ATOM 0 H ASN A 28 -6.560 3.393 -1.813 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.891 3.525 -0.190 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.739 4.821 0.109 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.141 5.779 -1.302 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -9.099 6.496 2.261 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -8.034 5.098 2.081 1.00 0.22 H new ATOM 419 N ARG A 29 -9.174 4.932 -3.161 1.00 0.18 N ATOM 420 CA ARG A 29 -10.195 5.490 -4.097 1.00 0.22 C ATOM 421 C ARG A 29 -11.343 4.496 -4.291 1.00 0.19 C ATOM 422 O ARG A 29 -12.496 4.876 -4.344 1.00 0.21 O ATOM 423 CB ARG A 29 -9.546 5.778 -5.452 1.00 0.31 C ATOM 424 CG ARG A 29 -8.589 6.965 -5.323 1.00 1.18 C ATOM 425 CD ARG A 29 -7.945 7.244 -6.681 1.00 1.46 C ATOM 426 NE ARG A 29 -6.930 8.341 -6.548 1.00 2.22 N ATOM 427 CZ ARG A 29 -7.258 9.535 -6.130 1.00 2.79 C ATOM 428 NH1 ARG A 29 -8.511 9.861 -5.969 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.326 10.423 -5.915 1.00 3.73 N ATOM 0 H ARG A 29 -8.238 4.827 -3.552 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.591 6.412 -3.671 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -9.005 4.899 -5.801 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -10.313 5.996 -6.195 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -9.129 7.846 -4.976 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.821 6.749 -4.581 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.469 6.340 -7.060 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.709 7.529 -7.404 1.00 1.46 H new ATOM 0 HE ARG A 29 -5.958 8.150 -6.790 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -9.245 9.181 -6.170 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -8.757 10.795 -5.642 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -5.347 10.184 -6.073 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -6.576 11.356 -5.589 1.00 3.73 H new ATOM 443 N GLU A 30 -11.050 3.229 -4.399 1.00 0.21 N ATOM 444 CA GLU A 30 -12.148 2.239 -4.589 1.00 0.28 C ATOM 445 C GLU A 30 -13.105 2.306 -3.401 1.00 0.27 C ATOM 446 O GLU A 30 -14.304 2.396 -3.566 1.00 0.33 O ATOM 447 CB GLU A 30 -11.564 0.828 -4.691 1.00 0.37 C ATOM 448 CG GLU A 30 -10.809 0.680 -6.011 1.00 0.60 C ATOM 449 CD GLU A 30 -11.807 0.669 -7.171 1.00 0.64 C ATOM 450 OE1 GLU A 30 -12.971 0.400 -6.922 1.00 1.33 O ATOM 451 OE2 GLU A 30 -11.391 0.930 -8.287 1.00 1.39 O ATOM 0 H GLU A 30 -10.108 2.839 -4.364 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.686 2.473 -5.507 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.892 0.640 -3.853 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -12.362 0.088 -4.632 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.103 1.501 -6.132 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -10.228 -0.242 -6.008 1.00 0.60 H new ATOM 458 N LEU A 31 -12.586 2.272 -2.206 1.00 0.23 N ATOM 459 CA LEU A 31 -13.477 2.341 -1.015 1.00 0.28 C ATOM 460 C LEU A 31 -14.245 3.652 -1.072 1.00 0.32 C ATOM 461 O LEU A 31 -15.444 3.702 -0.885 1.00 0.43 O ATOM 462 CB LEU A 31 -12.638 2.304 0.264 1.00 0.26 C ATOM 463 CG LEU A 31 -11.593 1.199 0.149 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.857 1.050 1.482 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.276 -0.125 -0.216 1.00 0.33 C ATOM 0 H LEU A 31 -11.589 2.200 -2.003 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.163 1.494 -1.013 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.151 3.266 0.421 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.278 2.126 1.128 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.878 1.459 -0.631 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.110 0.260 1.399 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.365 1.990 1.733 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.571 0.794 2.265 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.526 -0.911 -0.297 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.996 -0.389 0.559 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.793 -0.017 -1.170 1.00 0.33 H new ATOM 477 N ASP A 32 -13.548 4.714 -1.346 1.00 0.28 N ATOM 478 CA ASP A 32 -14.205 6.037 -1.440 1.00 0.35 C ATOM 479 C ASP A 32 -15.255 5.968 -2.545 1.00 0.42 C ATOM 480 O ASP A 32 -16.361 6.449 -2.405 1.00 0.54 O ATOM 481 CB ASP A 32 -13.145 7.078 -1.797 1.00 0.38 C ATOM 482 CG ASP A 32 -13.787 8.463 -1.897 1.00 0.54 C ATOM 483 OD1 ASP A 32 -14.994 8.526 -2.065 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.061 9.437 -1.801 1.00 1.14 O ATOM 0 H ASP A 32 -12.541 4.720 -1.510 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.679 6.309 -0.497 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.361 7.085 -1.040 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.672 6.818 -2.744 1.00 0.38 H new ATOM 489 N LYS A 33 -14.908 5.355 -3.642 1.00 0.38 N ATOM 490 CA LYS A 33 -15.870 5.225 -4.767 1.00 0.46 C ATOM 491 C LYS A 33 -17.099 4.451 -4.285 1.00 0.42 C ATOM 492 O LYS A 33 -18.224 4.842 -4.525 1.00 0.46 O ATOM 493 CB LYS A 33 -15.186 4.475 -5.917 1.00 0.58 C ATOM 494 CG LYS A 33 -16.147 4.324 -7.123 1.00 0.74 C ATOM 495 CD LYS A 33 -16.857 2.959 -7.099 1.00 1.34 C ATOM 496 CE LYS A 33 -17.511 2.712 -8.457 1.00 1.16 C ATOM 497 NZ LYS A 33 -18.541 3.760 -8.710 1.00 1.78 N ATOM 0 H LYS A 33 -13.993 4.936 -3.807 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.185 6.208 -5.116 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.289 5.013 -6.226 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.866 3.491 -5.576 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.888 5.123 -7.104 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -15.588 4.430 -8.053 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -16.142 2.167 -6.876 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -17.609 2.940 -6.310 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -16.757 2.730 -9.244 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -17.970 1.723 -8.477 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -19.134 3.476 -9.516 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -19.136 3.873 -7.865 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -18.072 4.663 -8.926 1.00 1.78 H new ATOM 511 N TYR A 34 -16.893 3.359 -3.598 1.00 0.36 N ATOM 512 CA TYR A 34 -18.050 2.566 -3.093 1.00 0.37 C ATOM 513 C TYR A 34 -18.750 3.346 -1.976 1.00 0.33 C ATOM 514 O TYR A 34 -19.946 3.241 -1.789 1.00 0.55 O ATOM 515 CB TYR A 34 -17.569 1.212 -2.557 1.00 0.40 C ATOM 516 CG TYR A 34 -17.108 0.333 -3.703 1.00 0.59 C ATOM 517 CD1 TYR A 34 -18.027 -0.089 -4.673 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.765 -0.068 -3.793 1.00 1.10 C ATOM 519 CE1 TYR A 34 -17.607 -0.906 -5.730 1.00 1.16 C ATOM 520 CE2 TYR A 34 -15.347 -0.884 -4.852 1.00 1.25 C ATOM 521 CZ TYR A 34 -16.268 -1.302 -5.820 1.00 0.99 C ATOM 522 OH TYR A 34 -15.855 -2.107 -6.862 1.00 1.20 O ATOM 0 H TYR A 34 -15.974 2.983 -3.365 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.749 2.391 -3.911 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.752 1.361 -1.851 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.375 0.720 -2.013 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.061 0.216 -4.605 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -15.054 0.253 -3.046 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -18.317 -1.231 -6.476 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -14.314 -1.191 -4.922 1.00 1.25 H new ATOM 0 HH TYR A 34 -14.896 -2.288 -6.775 1.00 1.20 H new ATOM 532 N GLY A 35 -18.015 4.133 -1.232 1.00 0.24 N ATOM 533 CA GLY A 35 -18.638 4.925 -0.127 1.00 0.31 C ATOM 534 C GLY A 35 -18.560 4.141 1.186 1.00 0.31 C ATOM 535 O GLY A 35 -19.407 4.270 2.047 1.00 0.36 O ATOM 0 H GLY A 35 -17.009 4.262 -1.342 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.126 5.881 -0.020 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.678 5.145 -0.368 1.00 0.31 H new ATOM 539 N VAL A 36 -17.549 3.334 1.348 1.00 0.33 N ATOM 540 CA VAL A 36 -17.414 2.548 2.609 1.00 0.38 C ATOM 541 C VAL A 36 -17.049 3.497 3.756 1.00 0.42 C ATOM 542 O VAL A 36 -16.587 4.600 3.539 1.00 0.45 O ATOM 543 CB VAL A 36 -16.318 1.484 2.446 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.532 0.352 3.457 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.373 0.915 1.026 1.00 0.66 C ATOM 0 H VAL A 36 -16.809 3.184 0.662 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.358 2.051 2.832 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.345 1.941 2.623 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.751 -0.398 3.334 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.492 0.755 4.469 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.506 -0.108 3.288 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.597 0.159 0.906 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.349 0.462 0.853 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.212 1.717 0.306 1.00 0.66 H new ATOM 555 N SER A 37 -17.255 3.078 4.974 1.00 0.55 N ATOM 556 CA SER A 37 -16.924 3.955 6.132 1.00 0.64 C ATOM 557 C SER A 37 -15.435 4.313 6.101 1.00 0.50 C ATOM 558 O SER A 37 -14.639 3.655 5.461 1.00 0.93 O ATOM 559 CB SER A 37 -17.245 3.219 7.432 1.00 0.96 C ATOM 560 OG SER A 37 -18.641 2.957 7.491 1.00 1.56 O ATOM 0 H SER A 37 -17.639 2.165 5.218 1.00 0.55 H new ATOM 0 HA SER A 37 -17.514 4.870 6.074 1.00 0.64 H new ATOM 0 HB2 SER A 37 -16.686 2.285 7.482 1.00 0.96 H new ATOM 0 HB3 SER A 37 -16.940 3.820 8.289 1.00 0.96 H new ATOM 0 HG SER A 37 -18.850 2.483 8.323 1.00 1.56 H new ATOM 566 N ASP A 38 -15.060 5.361 6.784 1.00 0.43 N ATOM 567 CA ASP A 38 -13.631 5.783 6.797 1.00 0.37 C ATOM 568 C ASP A 38 -12.796 4.762 7.572 1.00 0.54 C ATOM 569 O ASP A 38 -11.586 4.730 7.470 1.00 1.41 O ATOM 570 CB ASP A 38 -13.512 7.151 7.473 1.00 0.53 C ATOM 571 CG ASP A 38 -14.129 8.224 6.573 1.00 1.52 C ATOM 572 OD1 ASP A 38 -14.260 7.971 5.387 1.00 2.16 O ATOM 573 OD2 ASP A 38 -14.457 9.281 7.086 1.00 2.35 O ATOM 0 H ASP A 38 -15.687 5.946 7.337 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.265 5.845 5.772 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -14.019 7.136 8.438 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -12.465 7.382 7.666 1.00 0.53 H new ATOM 578 N TYR A 39 -13.431 3.935 8.354 1.00 0.42 N ATOM 579 CA TYR A 39 -12.671 2.926 9.144 1.00 0.33 C ATOM 580 C TYR A 39 -11.885 2.000 8.208 1.00 0.25 C ATOM 581 O TYR A 39 -10.704 1.779 8.394 1.00 0.26 O ATOM 582 CB TYR A 39 -13.656 2.093 9.968 1.00 0.44 C ATOM 583 CG TYR A 39 -12.906 1.013 10.704 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.710 -0.231 10.097 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.402 1.253 11.988 1.00 1.35 C ATOM 586 CE1 TYR A 39 -12.011 -1.237 10.771 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.701 0.247 12.663 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.505 -0.998 12.054 1.00 1.02 C ATOM 589 OH TYR A 39 -10.815 -1.991 12.720 1.00 1.27 O ATOM 0 H TYR A 39 -14.443 3.914 8.481 1.00 0.42 H new ATOM 0 HA TYR A 39 -11.971 3.440 9.802 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.185 2.731 10.676 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.408 1.649 9.316 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.099 -0.415 9.106 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -12.554 2.214 12.457 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.862 -2.198 10.302 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.311 0.431 13.653 1.00 1.51 H new ATOM 0 HH TYR A 39 -10.532 -1.660 13.598 1.00 1.27 H new ATOM 599 N TYR A 40 -12.523 1.450 7.210 1.00 0.25 N ATOM 600 CA TYR A 40 -11.798 0.536 6.279 1.00 0.23 C ATOM 601 C TYR A 40 -10.650 1.295 5.609 1.00 0.19 C ATOM 602 O TYR A 40 -9.563 0.778 5.446 1.00 0.19 O ATOM 603 CB TYR A 40 -12.758 0.038 5.198 1.00 0.29 C ATOM 604 CG TYR A 40 -13.906 -0.698 5.839 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.824 -2.076 6.068 1.00 0.66 C ATOM 606 CD2 TYR A 40 -15.059 0.005 6.202 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.899 -2.751 6.662 1.00 0.76 C ATOM 608 CE2 TYR A 40 -16.132 -0.667 6.793 1.00 0.94 C ATOM 609 CZ TYR A 40 -16.053 -2.045 7.025 1.00 0.70 C ATOM 610 OH TYR A 40 -17.114 -2.708 7.608 1.00 0.93 O ATOM 0 H TYR A 40 -13.511 1.593 6.999 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.405 -0.310 6.842 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.133 0.879 4.615 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.232 -0.620 4.506 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.933 -2.619 5.787 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.120 1.069 6.025 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.838 -3.815 6.840 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -17.023 -0.123 7.071 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.834 -2.070 7.798 1.00 0.93 H new ATOM 620 N LYS A 41 -10.882 2.521 5.227 1.00 0.18 N ATOM 621 CA LYS A 41 -9.808 3.315 4.577 1.00 0.17 C ATOM 622 C LYS A 41 -8.701 3.556 5.595 1.00 0.16 C ATOM 623 O LYS A 41 -7.528 3.488 5.290 1.00 0.17 O ATOM 624 CB LYS A 41 -10.387 4.657 4.106 1.00 0.22 C ATOM 625 CG LYS A 41 -11.194 4.463 2.799 1.00 0.79 C ATOM 626 CD LYS A 41 -12.364 5.467 2.719 1.00 1.17 C ATOM 627 CE LYS A 41 -11.863 6.927 2.691 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.817 7.399 1.282 1.00 2.14 N ATOM 0 H LYS A 41 -11.772 3.006 5.339 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.406 2.779 3.717 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -11.030 5.075 4.880 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.580 5.371 3.941 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.538 4.594 1.939 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -11.580 3.445 2.753 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.954 5.268 1.824 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -13.024 5.325 3.575 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -12.525 7.563 3.279 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.873 6.993 3.142 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -11.496 8.388 1.257 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -11.156 6.807 0.739 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -12.766 7.332 0.862 1.00 2.14 H new ATOM 642 N ASN A 42 -9.075 3.825 6.812 1.00 0.19 N ATOM 643 CA ASN A 42 -8.062 4.059 7.867 1.00 0.21 C ATOM 644 C ASN A 42 -7.272 2.771 8.089 1.00 0.18 C ATOM 645 O ASN A 42 -6.075 2.787 8.299 1.00 0.19 O ATOM 646 CB ASN A 42 -8.759 4.474 9.166 1.00 0.25 C ATOM 647 CG ASN A 42 -9.343 5.880 9.000 1.00 0.32 C ATOM 648 OD1 ASN A 42 -8.920 6.629 8.142 1.00 1.12 O ATOM 649 ND2 ASN A 42 -10.305 6.273 9.791 1.00 1.16 N ATOM 0 H ASN A 42 -10.045 3.893 7.120 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.384 4.855 7.560 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.551 3.765 9.410 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.050 4.458 9.994 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -10.700 7.208 9.688 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -10.661 5.645 10.512 1.00 1.16 H new ATOM 656 N LEU A 43 -7.940 1.652 8.052 1.00 0.16 N ATOM 657 CA LEU A 43 -7.243 0.356 8.267 1.00 0.16 C ATOM 658 C LEU A 43 -6.160 0.169 7.196 1.00 0.14 C ATOM 659 O LEU A 43 -5.071 -0.285 7.481 1.00 0.17 O ATOM 660 CB LEU A 43 -8.275 -0.776 8.179 1.00 0.17 C ATOM 661 CG LEU A 43 -7.604 -2.139 8.395 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.939 -2.190 9.781 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.674 -3.233 8.301 1.00 0.63 C ATOM 0 H LEU A 43 -8.943 1.580 7.881 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.768 0.343 9.248 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.053 -0.625 8.928 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.763 -0.755 7.204 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.839 -2.293 7.634 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.466 -3.162 9.922 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.185 -1.406 9.852 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.694 -2.038 10.553 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.211 -4.208 8.453 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.432 -3.068 9.067 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.141 -3.202 7.316 1.00 0.63 H new ATOM 675 N ILE A 44 -6.442 0.528 5.971 1.00 0.13 N ATOM 676 CA ILE A 44 -5.413 0.378 4.901 1.00 0.13 C ATOM 677 C ILE A 44 -4.190 1.217 5.276 1.00 0.14 C ATOM 678 O ILE A 44 -3.062 0.793 5.121 1.00 0.15 O ATOM 679 CB ILE A 44 -5.995 0.858 3.561 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.073 -0.136 3.075 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.881 0.984 2.511 1.00 0.14 C ATOM 682 CD1 ILE A 44 -6.447 -1.378 2.409 1.00 0.38 C ATOM 0 H ILE A 44 -7.335 0.916 5.667 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.121 -0.667 4.802 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.450 1.838 3.703 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -7.688 -0.447 3.920 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.734 0.362 2.366 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.307 1.325 1.567 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.137 1.703 2.854 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.407 0.013 2.366 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -7.238 -2.053 2.081 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -5.853 -1.069 1.549 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -5.807 -1.891 3.126 1.00 0.38 H new ATOM 694 N ASN A 45 -4.405 2.402 5.778 1.00 0.15 N ATOM 695 CA ASN A 45 -3.255 3.261 6.175 1.00 0.19 C ATOM 696 C ASN A 45 -2.438 2.541 7.250 1.00 0.20 C ATOM 697 O ASN A 45 -1.224 2.566 7.245 1.00 0.28 O ATOM 698 CB ASN A 45 -3.784 4.586 6.734 1.00 0.22 C ATOM 699 CG ASN A 45 -4.323 5.447 5.589 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.842 6.522 5.818 1.00 1.46 O ATOM 701 ND2 ASN A 45 -4.226 5.018 4.361 1.00 0.94 N ATOM 0 H ASN A 45 -5.327 2.812 5.930 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.624 3.459 5.309 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.573 4.396 7.462 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.988 5.116 7.257 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -4.586 5.585 3.593 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.790 4.116 4.169 1.00 0.94 H new ATOM 708 N ASN A 46 -3.101 1.890 8.165 1.00 0.17 N ATOM 709 CA ASN A 46 -2.378 1.153 9.239 1.00 0.22 C ATOM 710 C ASN A 46 -1.485 0.078 8.610 1.00 0.24 C ATOM 711 O ASN A 46 -0.373 -0.152 9.044 1.00 0.27 O ATOM 712 CB ASN A 46 -3.395 0.498 10.179 1.00 0.24 C ATOM 713 CG ASN A 46 -2.661 -0.262 11.286 1.00 0.41 C ATOM 714 OD1 ASN A 46 -2.381 -1.435 11.151 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.336 0.365 12.384 1.00 1.22 N ATOM 0 H ASN A 46 -4.118 1.837 8.215 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.758 1.847 9.806 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.043 1.258 10.615 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -4.035 -0.184 9.619 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -1.847 -0.131 13.129 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -2.572 1.351 12.497 1.00 1.22 H new ATOM 722 N ALA A 47 -1.968 -0.588 7.594 1.00 0.24 N ATOM 723 CA ALA A 47 -1.156 -1.657 6.942 1.00 0.30 C ATOM 724 C ALA A 47 0.200 -1.092 6.518 1.00 0.51 C ATOM 725 O ALA A 47 0.281 -0.060 5.882 1.00 1.49 O ATOM 726 CB ALA A 47 -1.896 -2.174 5.708 1.00 0.21 C ATOM 0 H ALA A 47 -2.891 -0.437 7.187 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.002 -2.473 7.648 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.305 -2.955 5.230 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.862 -2.582 6.007 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -2.050 -1.354 5.006 1.00 0.21 H new ATOM 732 N LYS A 48 1.269 -1.765 6.868 1.00 0.60 N ATOM 733 CA LYS A 48 2.634 -1.280 6.493 1.00 0.53 C ATOM 734 C LYS A 48 3.173 -2.094 5.311 1.00 0.42 C ATOM 735 O LYS A 48 4.272 -1.864 4.847 1.00 0.51 O ATOM 736 CB LYS A 48 3.574 -1.440 7.690 1.00 0.68 C ATOM 737 CG LYS A 48 3.407 -2.836 8.292 1.00 1.13 C ATOM 738 CD LYS A 48 4.569 -3.128 9.246 1.00 1.72 C ATOM 739 CE LYS A 48 4.510 -2.170 10.439 1.00 2.29 C ATOM 740 NZ LYS A 48 5.379 -2.685 11.534 1.00 2.97 N ATOM 0 H LYS A 48 1.254 -2.635 7.401 1.00 0.60 H new ATOM 0 HA LYS A 48 2.575 -0.230 6.207 1.00 0.53 H new ATOM 0 HB2 LYS A 48 4.607 -1.290 7.376 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.355 -0.681 8.441 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.459 -2.901 8.827 1.00 1.13 H new ATOM 0 HG3 LYS A 48 3.378 -3.584 7.499 1.00 1.13 H new ATOM 0 HD2 LYS A 48 4.517 -4.160 9.593 1.00 1.72 H new ATOM 0 HD3 LYS A 48 5.519 -3.015 8.723 1.00 1.72 H new ATOM 0 HE2 LYS A 48 4.839 -1.176 10.137 1.00 2.29 H new ATOM 0 HE3 LYS A 48 3.483 -2.073 10.791 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 5.339 -2.034 12.344 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 5.046 -3.625 11.828 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 6.360 -2.755 11.195 1.00 2.97 H new ATOM 754 N THR A 49 2.411 -3.044 4.821 1.00 0.35 N ATOM 755 CA THR A 49 2.876 -3.882 3.664 1.00 0.42 C ATOM 756 C THR A 49 1.819 -3.868 2.557 1.00 0.62 C ATOM 757 O THR A 49 0.637 -3.982 2.811 1.00 1.59 O ATOM 758 CB THR A 49 3.089 -5.325 4.137 1.00 0.45 C ATOM 759 OG1 THR A 49 1.966 -5.739 4.902 1.00 0.57 O ATOM 760 CG2 THR A 49 4.356 -5.411 4.993 1.00 0.48 C ATOM 0 H THR A 49 1.483 -3.277 5.173 1.00 0.35 H new ATOM 0 HA THR A 49 3.811 -3.476 3.278 1.00 0.42 H new ATOM 0 HB THR A 49 3.201 -5.977 3.271 1.00 0.45 H new ATOM 0 HG1 THR A 49 2.098 -6.662 5.204 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.501 -6.439 5.326 1.00 0.48 H new ATOM 0 HG22 THR A 49 5.216 -5.096 4.402 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.254 -4.760 5.861 1.00 0.48 H new ATOM 768 N VAL A 50 2.240 -3.730 1.326 1.00 0.44 N ATOM 769 CA VAL A 50 1.263 -3.709 0.199 1.00 0.33 C ATOM 770 C VAL A 50 0.663 -5.098 -0.007 1.00 0.37 C ATOM 771 O VAL A 50 -0.467 -5.235 -0.430 1.00 0.40 O ATOM 772 CB VAL A 50 1.963 -3.265 -1.081 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.111 -4.226 -1.406 1.00 0.47 C ATOM 774 CG2 VAL A 50 0.956 -3.261 -2.236 1.00 0.44 C ATOM 0 H VAL A 50 3.218 -3.631 1.054 1.00 0.44 H new ATOM 0 HA VAL A 50 0.464 -3.008 0.441 1.00 0.33 H new ATOM 0 HB VAL A 50 2.365 -2.261 -0.942 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.607 -3.904 -2.321 1.00 0.47 H new ATOM 0 HG12 VAL A 50 3.828 -4.227 -0.585 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.715 -5.232 -1.543 1.00 0.47 H new ATOM 0 HG21 VAL A 50 1.454 -2.944 -3.152 1.00 0.44 H new ATOM 0 HG22 VAL A 50 0.553 -4.265 -2.371 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.143 -2.571 -2.008 1.00 0.44 H new ATOM 784 N GLU A 51 1.401 -6.131 0.284 1.00 0.43 N ATOM 785 CA GLU A 51 0.845 -7.495 0.094 1.00 0.53 C ATOM 786 C GLU A 51 -0.392 -7.614 0.973 1.00 0.49 C ATOM 787 O GLU A 51 -1.403 -8.163 0.581 1.00 0.62 O ATOM 788 CB GLU A 51 1.885 -8.543 0.501 1.00 0.66 C ATOM 789 CG GLU A 51 1.311 -9.949 0.301 1.00 1.57 C ATOM 790 CD GLU A 51 2.355 -10.990 0.711 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.490 -10.604 0.935 1.00 2.64 O ATOM 792 OE2 GLU A 51 2.001 -12.154 0.791 1.00 2.14 O ATOM 0 H GLU A 51 2.355 -6.090 0.642 1.00 0.43 H new ATOM 0 HA GLU A 51 0.586 -7.663 -0.951 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.790 -8.421 -0.095 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.169 -8.401 1.544 1.00 0.66 H new ATOM 0 HG2 GLU A 51 0.406 -10.072 0.896 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.028 -10.093 -0.742 1.00 1.57 H new ATOM 799 N GLY A 52 -0.325 -7.078 2.156 1.00 0.40 N ATOM 800 CA GLY A 52 -1.499 -7.126 3.061 1.00 0.41 C ATOM 801 C GLY A 52 -2.587 -6.211 2.501 1.00 0.31 C ATOM 802 O GLY A 52 -3.765 -6.480 2.632 1.00 0.35 O ATOM 0 H GLY A 52 0.496 -6.607 2.536 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.870 -8.147 3.144 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.216 -6.807 4.064 1.00 0.41 H new ATOM 806 N VAL A 53 -2.207 -5.123 1.877 1.00 0.22 N ATOM 807 CA VAL A 53 -3.233 -4.199 1.319 1.00 0.15 C ATOM 808 C VAL A 53 -4.048 -4.927 0.244 1.00 0.14 C ATOM 809 O VAL A 53 -5.260 -4.911 0.257 1.00 0.17 O ATOM 810 CB VAL A 53 -2.533 -2.987 0.695 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.545 -2.137 -0.075 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.891 -2.144 1.799 1.00 0.14 C ATOM 0 H VAL A 53 -1.238 -4.839 1.732 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.900 -3.868 2.116 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.763 -3.335 0.006 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -3.039 -1.278 -0.515 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.997 -2.736 -0.866 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.322 -1.790 0.606 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.393 -1.282 1.355 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.661 -1.802 2.490 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.161 -2.747 2.339 1.00 0.14 H new ATOM 822 N LYS A 54 -3.392 -5.562 -0.688 1.00 0.18 N ATOM 823 CA LYS A 54 -4.136 -6.280 -1.762 1.00 0.21 C ATOM 824 C LYS A 54 -5.008 -7.382 -1.153 1.00 0.20 C ATOM 825 O LYS A 54 -6.156 -7.546 -1.512 1.00 0.21 O ATOM 826 CB LYS A 54 -3.141 -6.890 -2.749 1.00 0.26 C ATOM 827 CG LYS A 54 -3.902 -7.607 -3.863 1.00 0.30 C ATOM 828 CD LYS A 54 -2.929 -8.001 -4.979 1.00 0.78 C ATOM 829 CE LYS A 54 -1.849 -8.936 -4.427 1.00 1.14 C ATOM 830 NZ LYS A 54 -2.455 -9.894 -3.461 1.00 1.73 N ATOM 0 H LYS A 54 -2.375 -5.615 -0.753 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.780 -5.574 -2.286 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.507 -6.110 -3.171 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.484 -7.591 -2.233 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -4.396 -8.494 -3.467 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -4.683 -6.958 -4.260 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -3.470 -8.494 -5.787 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.468 -7.109 -5.402 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -1.375 -9.480 -5.244 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.069 -8.355 -3.936 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -1.854 -10.740 -3.387 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -2.534 -9.443 -2.527 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -3.401 -10.170 -3.793 1.00 1.73 H new ATOM 844 N ALA A 55 -4.472 -8.142 -0.237 1.00 0.22 N ATOM 845 CA ALA A 55 -5.273 -9.234 0.390 1.00 0.23 C ATOM 846 C ALA A 55 -6.376 -8.632 1.264 1.00 0.20 C ATOM 847 O ALA A 55 -7.491 -9.110 1.296 1.00 0.19 O ATOM 848 CB ALA A 55 -4.361 -10.112 1.250 1.00 0.30 C ATOM 0 H ALA A 55 -3.515 -8.055 0.105 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.726 -9.840 -0.394 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.948 -10.909 1.707 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.581 -10.548 0.625 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.903 -9.505 2.031 1.00 0.30 H new ATOM 854 N LEU A 56 -6.070 -7.584 1.973 1.00 0.20 N ATOM 855 CA LEU A 56 -7.089 -6.945 2.850 1.00 0.21 C ATOM 856 C LEU A 56 -8.262 -6.482 1.989 1.00 0.18 C ATOM 857 O LEU A 56 -9.406 -6.770 2.269 1.00 0.19 O ATOM 858 CB LEU A 56 -6.448 -5.752 3.570 1.00 0.26 C ATOM 859 CG LEU A 56 -7.491 -4.987 4.395 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.170 -5.932 5.398 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.785 -3.862 5.161 1.00 0.46 C ATOM 0 H LEU A 56 -5.152 -7.139 1.983 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.453 -7.654 3.594 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.648 -6.103 4.222 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -5.994 -5.083 2.840 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.248 -4.575 3.728 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.908 -5.378 5.978 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.664 -6.740 4.859 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.420 -6.349 6.070 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.516 -3.310 5.752 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.032 -4.289 5.823 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.305 -3.186 4.454 1.00 0.46 H new ATOM 873 N ILE A 57 -7.979 -5.776 0.933 1.00 0.16 N ATOM 874 CA ILE A 57 -9.063 -5.297 0.034 1.00 0.17 C ATOM 875 C ILE A 57 -9.719 -6.488 -0.658 1.00 0.17 C ATOM 876 O ILE A 57 -10.918 -6.521 -0.850 1.00 0.20 O ATOM 877 CB ILE A 57 -8.473 -4.373 -1.030 1.00 0.18 C ATOM 878 CG1 ILE A 57 -7.853 -3.129 -0.367 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.564 -3.953 -2.011 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.900 -2.361 0.458 1.00 0.21 C ATOM 0 H ILE A 57 -7.036 -5.508 0.652 1.00 0.16 H new ATOM 0 HA ILE A 57 -9.804 -4.758 0.624 1.00 0.17 H new ATOM 0 HB ILE A 57 -7.692 -4.908 -1.571 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.027 -3.430 0.278 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.437 -2.474 -1.133 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.139 -3.294 -2.768 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -9.981 -4.838 -2.493 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.353 -3.427 -1.474 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.434 -1.488 0.915 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.713 -2.040 -0.194 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.296 -3.011 1.239 1.00 0.21 H new ATOM 892 N ASP A 58 -8.945 -7.462 -1.054 1.00 0.16 N ATOM 893 CA ASP A 58 -9.548 -8.632 -1.756 1.00 0.19 C ATOM 894 C ASP A 58 -10.563 -9.301 -0.834 1.00 0.19 C ATOM 895 O ASP A 58 -11.625 -9.711 -1.258 1.00 0.22 O ATOM 896 CB ASP A 58 -8.460 -9.641 -2.120 1.00 0.21 C ATOM 897 CG ASP A 58 -7.579 -9.065 -3.229 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.029 -8.150 -3.900 1.00 1.11 O ATOM 899 OD2 ASP A 58 -6.471 -9.545 -3.385 1.00 1.17 O ATOM 0 H ASP A 58 -7.934 -7.500 -0.924 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.039 -8.290 -2.667 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -7.855 -9.871 -1.243 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.912 -10.576 -2.449 1.00 0.21 H new ATOM 904 N GLU A 59 -10.254 -9.401 0.425 1.00 0.18 N ATOM 905 CA GLU A 59 -11.210 -10.026 1.370 1.00 0.21 C ATOM 906 C GLU A 59 -12.406 -9.091 1.529 1.00 0.24 C ATOM 907 O GLU A 59 -13.541 -9.517 1.587 1.00 0.30 O ATOM 908 CB GLU A 59 -10.523 -10.244 2.725 1.00 0.23 C ATOM 909 CG GLU A 59 -9.655 -11.511 2.685 1.00 0.25 C ATOM 910 CD GLU A 59 -8.753 -11.506 1.448 1.00 0.38 C ATOM 911 OE1 GLU A 59 -9.280 -11.586 0.351 1.00 0.98 O ATOM 912 OE2 GLU A 59 -7.547 -11.438 1.621 1.00 1.04 O ATOM 0 H GLU A 59 -9.380 -9.077 0.839 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.545 -10.992 0.992 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -9.906 -9.380 2.971 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.273 -10.334 3.511 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.045 -11.569 3.586 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -10.292 -12.395 2.674 1.00 0.25 H new ATOM 919 N ILE A 60 -12.153 -7.811 1.594 1.00 0.23 N ATOM 920 CA ILE A 60 -13.270 -6.842 1.746 1.00 0.27 C ATOM 921 C ILE A 60 -14.090 -6.783 0.452 1.00 0.28 C ATOM 922 O ILE A 60 -15.304 -6.751 0.481 1.00 0.33 O ATOM 923 CB ILE A 60 -12.706 -5.458 2.059 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.002 -5.495 3.417 1.00 0.29 C ATOM 925 CG2 ILE A 60 -13.846 -4.441 2.107 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.156 -4.232 3.588 1.00 0.27 C ATOM 0 H ILE A 60 -11.222 -7.398 1.548 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.916 -7.165 2.563 1.00 0.27 H new ATOM 0 HB ILE A 60 -11.995 -5.170 1.284 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.738 -5.564 4.218 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.371 -6.381 3.487 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.443 -3.453 2.330 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.353 -4.417 1.142 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.556 -4.727 2.883 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.654 -4.258 4.555 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.411 -4.183 2.794 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.799 -3.354 3.537 1.00 0.27 H new ATOM 938 N LEU A 61 -13.440 -6.776 -0.683 1.00 0.25 N ATOM 939 CA LEU A 61 -14.195 -6.726 -1.968 1.00 0.30 C ATOM 940 C LEU A 61 -15.076 -7.972 -2.086 1.00 0.33 C ATOM 941 O LEU A 61 -16.202 -7.906 -2.537 1.00 0.46 O ATOM 942 CB LEU A 61 -13.223 -6.653 -3.160 1.00 0.29 C ATOM 943 CG LEU A 61 -12.677 -5.226 -3.338 1.00 0.32 C ATOM 944 CD1 LEU A 61 -11.626 -5.243 -4.456 1.00 1.15 C ATOM 945 CD2 LEU A 61 -13.815 -4.248 -3.713 1.00 1.27 C ATOM 0 H LEU A 61 -12.424 -6.803 -0.775 1.00 0.25 H new ATOM 0 HA LEU A 61 -14.821 -5.834 -1.980 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.396 -7.346 -3.003 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -13.734 -6.967 -4.070 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.232 -4.890 -2.401 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.228 -4.238 -4.596 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -10.816 -5.920 -4.184 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.087 -5.583 -5.383 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -13.407 -3.244 -3.834 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -14.276 -4.568 -4.648 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -14.565 -4.242 -2.922 1.00 1.27 H new ATOM 957 N ALA A 62 -14.577 -9.108 -1.685 1.00 0.28 N ATOM 958 CA ALA A 62 -15.394 -10.351 -1.775 1.00 0.32 C ATOM 959 C ALA A 62 -16.690 -10.163 -0.985 1.00 0.37 C ATOM 960 O ALA A 62 -17.667 -10.854 -1.200 1.00 0.48 O ATOM 961 CB ALA A 62 -14.605 -11.525 -1.189 1.00 0.31 C ATOM 0 H ALA A 62 -13.641 -9.230 -1.299 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.629 -10.558 -2.819 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.203 -12.434 -1.255 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.680 -11.658 -1.750 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.370 -11.320 -0.145 1.00 0.31 H new