USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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: S 9 THR OG1 : rot 168:sc= -2.86! USER MOD Set 1.2: S 12 GLN : amide:sc= -7.23! C(o=-10!,f=-12!) USER MOD Single : S 1 GLY N :NH3+ -171:sc= -0.0801 (180deg=-0.163) USER MOD Single : S 2 SER OG : rot 105:sc= 0.0347 USER MOD Single : S 5 TYR OH : rot 180:sc= 0 USER MOD Single : S 6 SER OG : rot 38:sc= 0.516 USER MOD Single : S 7 SER OG : rot 180:sc= 0 USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 53:sc= 0.964 USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= -0.437 K(o=-0.44,f=-3.4!) USER MOD Single : S 23 SER OG : rot 180:sc= 0.137 USER MOD Single : S 28 LYS NZ :NH3+ -164:sc= -0.214 (180deg=-0.3) USER MOD Single : S 29 ASN : amide:sc= -0.574 X(o=-0.57,f=-0.29) USER MOD Single : S 33 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.37) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 42 SER OG : rot 180:sc= 0 USER MOD Single : S 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 24.841 16.979 28.635 1.00 0.00 N ATOM 2 CA GLY S 1 24.504 15.616 29.137 1.00 0.00 C ATOM 3 C GLY S 1 24.773 14.584 28.040 1.00 0.00 C ATOM 4 O GLY S 1 24.834 13.397 28.292 1.00 0.00 O ATOM 0 H1 GLY S 1 24.805 17.658 29.422 1.00 0.00 H new ATOM 0 H2 GLY S 1 25.798 16.972 28.228 1.00 0.00 H new ATOM 0 H3 GLY S 1 24.156 17.259 27.904 1.00 0.00 H new ATOM 0 HA2 GLY S 1 25.099 15.386 30.021 1.00 0.00 H new ATOM 0 HA3 GLY S 1 23.457 15.577 29.438 1.00 0.00 H new ATOM 10 N SER S 2 24.938 15.028 26.825 1.00 0.00 N ATOM 11 CA SER S 2 25.205 14.073 25.712 1.00 0.00 C ATOM 12 C SER S 2 26.711 13.970 25.453 1.00 0.00 C ATOM 13 O SER S 2 27.511 14.557 26.155 1.00 0.00 O ATOM 14 CB SER S 2 24.491 14.670 24.501 1.00 0.00 C ATOM 15 OG SER S 2 25.433 15.362 23.694 1.00 0.00 O ATOM 0 H SER S 2 24.900 16.011 26.554 1.00 0.00 H new ATOM 0 HA SER S 2 24.853 13.066 25.937 1.00 0.00 H new ATOM 0 HB2 SER S 2 24.010 13.881 23.923 1.00 0.00 H new ATOM 0 HB3 SER S 2 23.705 15.351 24.827 1.00 0.00 H new ATOM 0 HG SER S 2 25.629 14.833 22.893 1.00 0.00 H new ATOM 21 N ALA S 3 27.102 13.231 24.453 1.00 0.00 N ATOM 22 CA ALA S 3 28.557 13.095 24.151 1.00 0.00 C ATOM 23 C ALA S 3 28.754 12.338 22.836 1.00 0.00 C ATOM 24 O ALA S 3 29.297 11.249 22.808 1.00 0.00 O ATOM 25 CB ALA S 3 29.135 12.297 25.320 1.00 0.00 C ATOM 0 H ALA S 3 26.479 12.715 23.831 1.00 0.00 H new ATOM 0 HA ALA S 3 29.046 14.062 24.039 1.00 0.00 H new ATOM 0 HB1 ALA S 3 30.205 12.155 25.170 1.00 0.00 H new ATOM 0 HB2 ALA S 3 28.968 12.841 26.250 1.00 0.00 H new ATOM 0 HB3 ALA S 3 28.645 11.325 25.375 1.00 0.00 H new ATOM 31 N ASP S 4 28.318 12.903 21.745 1.00 0.00 N ATOM 32 CA ASP S 4 28.479 12.217 20.431 1.00 0.00 C ATOM 33 C ASP S 4 29.310 13.081 19.477 1.00 0.00 C ATOM 34 O ASP S 4 30.521 13.053 19.501 1.00 0.00 O ATOM 35 CB ASP S 4 27.060 12.016 19.879 1.00 0.00 C ATOM 36 CG ASP S 4 26.163 13.191 20.286 1.00 0.00 C ATOM 37 OD1 ASP S 4 25.649 13.163 21.392 1.00 0.00 O ATOM 38 OD2 ASP S 4 26.006 14.096 19.483 1.00 0.00 O ATOM 0 H ASP S 4 27.856 13.812 21.706 1.00 0.00 H new ATOM 0 HA ASP S 4 29.000 11.266 20.538 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.093 11.933 18.793 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.643 11.083 20.258 1.00 0.00 H new ATOM 43 N TYR S 5 28.662 13.840 18.637 1.00 0.00 N ATOM 44 CA TYR S 5 29.399 14.702 17.656 1.00 0.00 C ATOM 45 C TYR S 5 30.473 15.520 18.359 1.00 0.00 C ATOM 46 O TYR S 5 31.453 15.913 17.751 1.00 0.00 O ATOM 47 CB TYR S 5 28.344 15.650 17.087 1.00 0.00 C ATOM 48 CG TYR S 5 27.099 14.875 16.760 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.196 13.702 16.012 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.857 15.321 17.221 1.00 0.00 C ATOM 51 CE1 TYR S 5 26.042 12.967 15.714 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.703 14.588 16.924 1.00 0.00 C ATOM 53 CZ TYR S 5 24.794 13.411 16.169 1.00 0.00 C ATOM 54 OH TYR S 5 23.656 12.688 15.876 1.00 0.00 O ATOM 0 H TYR S 5 27.645 13.904 18.584 1.00 0.00 H new ATOM 0 HA TYR S 5 29.890 14.102 16.890 1.00 0.00 H new ATOM 0 HB2 TYR S 5 28.118 16.435 17.809 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.726 16.141 16.192 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.160 13.361 15.663 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.789 16.228 17.804 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.114 12.059 15.134 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.741 14.930 17.277 1.00 0.00 H new ATOM 0 HH TYR S 5 22.876 13.133 16.267 1.00 0.00 H new ATOM 64 N SER S 6 30.265 15.780 19.626 1.00 0.00 N ATOM 65 CA SER S 6 31.220 16.590 20.443 1.00 0.00 C ATOM 66 C SER S 6 32.610 16.686 19.804 1.00 0.00 C ATOM 67 O SER S 6 33.191 17.752 19.745 1.00 0.00 O ATOM 68 CB SER S 6 31.303 15.859 21.781 1.00 0.00 C ATOM 69 OG SER S 6 30.896 14.509 21.603 1.00 0.00 O ATOM 0 H SER S 6 29.448 15.454 20.142 1.00 0.00 H new ATOM 0 HA SER S 6 30.874 17.619 20.536 1.00 0.00 H new ATOM 0 HB2 SER S 6 32.322 15.896 22.167 1.00 0.00 H new ATOM 0 HB3 SER S 6 30.666 16.349 22.517 1.00 0.00 H new ATOM 0 HG SER S 6 31.230 14.177 20.744 1.00 0.00 H new ATOM 75 N SER S 7 33.170 15.598 19.335 1.00 0.00 N ATOM 76 CA SER S 7 34.528 15.707 18.732 1.00 0.00 C ATOM 77 C SER S 7 34.800 14.650 17.650 1.00 0.00 C ATOM 78 O SER S 7 35.900 14.140 17.566 1.00 0.00 O ATOM 79 CB SER S 7 35.484 15.510 19.906 1.00 0.00 C ATOM 80 OG SER S 7 36.487 16.517 19.868 1.00 0.00 O ATOM 0 H SER S 7 32.757 14.665 19.343 1.00 0.00 H new ATOM 0 HA SER S 7 34.645 16.665 18.226 1.00 0.00 H new ATOM 0 HB2 SER S 7 34.937 15.560 20.848 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.942 14.522 19.855 1.00 0.00 H new ATOM 0 HG SER S 7 37.102 16.395 20.621 1.00 0.00 H new ATOM 86 N LEU S 8 33.862 14.329 16.788 1.00 0.00 N ATOM 87 CA LEU S 8 34.217 13.325 15.725 1.00 0.00 C ATOM 88 C LEU S 8 34.892 14.064 14.580 1.00 0.00 C ATOM 89 O LEU S 8 34.673 15.241 14.384 1.00 0.00 O ATOM 90 CB LEU S 8 32.941 12.636 15.180 1.00 0.00 C ATOM 91 CG LEU S 8 31.688 13.051 15.936 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.499 12.240 15.418 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.893 12.749 17.413 1.00 0.00 C ATOM 0 H LEU S 8 32.910 14.696 16.768 1.00 0.00 H new ATOM 0 HA LEU S 8 34.875 12.568 16.151 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.822 12.880 14.124 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.060 11.554 15.245 1.00 0.00 H new ATOM 0 HG LEU S 8 31.496 14.114 15.793 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.597 12.532 15.956 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.365 12.431 14.353 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.687 11.178 15.575 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.003 13.041 17.971 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.070 11.682 17.545 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.753 13.308 17.783 1.00 0.00 H new ATOM 105 N THR S 9 35.689 13.391 13.806 1.00 0.00 N ATOM 106 CA THR S 9 36.336 14.080 12.662 1.00 0.00 C ATOM 107 C THR S 9 35.284 14.266 11.569 1.00 0.00 C ATOM 108 O THR S 9 34.252 13.625 11.585 1.00 0.00 O ATOM 109 CB THR S 9 37.448 13.139 12.196 1.00 0.00 C ATOM 110 OG1 THR S 9 36.876 12.050 11.484 1.00 0.00 O ATOM 111 CG2 THR S 9 38.214 12.611 13.410 1.00 0.00 C ATOM 0 H THR S 9 35.919 12.403 13.914 1.00 0.00 H new ATOM 0 HA THR S 9 36.742 15.059 12.916 1.00 0.00 H new ATOM 0 HB THR S 9 38.134 13.680 11.544 1.00 0.00 H new ATOM 0 HG1 THR S 9 37.584 11.553 11.023 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.006 11.940 13.077 1.00 0.00 H new ATOM 0 HG22 THR S 9 38.652 13.447 13.956 1.00 0.00 H new ATOM 0 HG23 THR S 9 37.531 12.069 14.064 1.00 0.00 H new ATOM 119 N VAL S 10 35.511 15.136 10.630 1.00 0.00 N ATOM 120 CA VAL S 10 34.498 15.343 9.573 1.00 0.00 C ATOM 121 C VAL S 10 34.088 13.992 8.984 1.00 0.00 C ATOM 122 O VAL S 10 32.988 13.824 8.494 1.00 0.00 O ATOM 123 CB VAL S 10 35.201 16.215 8.540 1.00 0.00 C ATOM 124 CG1 VAL S 10 35.602 17.545 9.180 1.00 0.00 C ATOM 125 CG2 VAL S 10 36.449 15.497 8.038 1.00 0.00 C ATOM 0 H VAL S 10 36.351 15.709 10.551 1.00 0.00 H new ATOM 0 HA VAL S 10 33.583 15.812 9.935 1.00 0.00 H new ATOM 0 HB VAL S 10 34.527 16.404 7.705 1.00 0.00 H new ATOM 0 HG11 VAL S 10 36.105 18.168 8.440 1.00 0.00 H new ATOM 0 HG12 VAL S 10 34.711 18.058 9.541 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.277 17.358 10.015 1.00 0.00 H new ATOM 0 HG21 VAL S 10 36.954 16.119 7.299 1.00 0.00 H new ATOM 0 HG22 VAL S 10 37.122 15.309 8.875 1.00 0.00 H new ATOM 0 HG23 VAL S 10 36.164 14.549 7.581 1.00 0.00 H new ATOM 135 N VAL S 11 34.962 13.022 9.034 1.00 0.00 N ATOM 136 CA VAL S 11 34.618 11.680 8.485 1.00 0.00 C ATOM 137 C VAL S 11 33.501 11.030 9.317 1.00 0.00 C ATOM 138 O VAL S 11 32.536 10.521 8.779 1.00 0.00 O ATOM 139 CB VAL S 11 35.912 10.872 8.592 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.599 9.378 8.485 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.859 11.276 7.461 1.00 0.00 C ATOM 0 H VAL S 11 35.898 13.102 9.431 1.00 0.00 H new ATOM 0 HA VAL S 11 34.251 11.733 7.460 1.00 0.00 H new ATOM 0 HB VAL S 11 36.384 11.073 9.554 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.524 8.806 8.562 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.925 9.089 9.292 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.125 9.173 7.525 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.782 10.701 7.536 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.384 11.077 6.500 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.087 12.339 7.539 1.00 0.00 H new ATOM 151 N GLN S 12 33.607 11.054 10.622 1.00 0.00 N ATOM 152 CA GLN S 12 32.517 10.437 11.445 1.00 0.00 C ATOM 153 C GLN S 12 31.296 11.344 11.391 1.00 0.00 C ATOM 154 O GLN S 12 30.185 10.894 11.210 1.00 0.00 O ATOM 155 CB GLN S 12 32.991 10.306 12.909 1.00 0.00 C ATOM 156 CG GLN S 12 34.505 10.480 13.050 1.00 0.00 C ATOM 157 CD GLN S 12 35.232 9.564 12.062 1.00 0.00 C ATOM 158 OE1 GLN S 12 34.607 8.807 11.345 1.00 0.00 O ATOM 159 NE2 GLN S 12 36.535 9.601 11.992 1.00 0.00 N ATOM 0 H GLN S 12 34.381 11.463 11.145 1.00 0.00 H new ATOM 0 HA GLN S 12 32.269 9.449 11.056 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.484 11.052 13.520 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.703 9.328 13.295 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.779 11.519 12.865 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.813 10.246 14.069 1.00 0.00 H new ATOM 0 HE21 GLN S 12 37.060 10.236 12.593 1.00 0.00 H new ATOM 0 HE22 GLN S 12 37.028 8.995 11.336 1.00 0.00 H new ATOM 168 N LEU S 13 31.503 12.625 11.526 1.00 0.00 N ATOM 169 CA LEU S 13 30.357 13.571 11.478 1.00 0.00 C ATOM 170 C LEU S 13 29.617 13.359 10.154 1.00 0.00 C ATOM 171 O LEU S 13 28.396 13.296 10.097 1.00 0.00 O ATOM 172 CB LEU S 13 30.988 14.972 11.523 1.00 0.00 C ATOM 173 CG LEU S 13 31.914 15.134 12.735 1.00 0.00 C ATOM 174 CD1 LEU S 13 32.925 16.244 12.445 1.00 0.00 C ATOM 175 CD2 LEU S 13 31.104 15.527 13.965 1.00 0.00 C ATOM 0 H LEU S 13 32.417 13.056 11.667 1.00 0.00 H new ATOM 0 HA LEU S 13 29.648 13.432 12.294 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.552 15.147 10.607 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.201 15.725 11.562 1.00 0.00 H new ATOM 0 HG LEU S 13 32.424 14.189 12.921 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.587 16.366 13.302 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.513 15.980 11.566 1.00 0.00 H new ATOM 0 HD13 LEU S 13 32.396 17.179 12.260 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.771 15.639 14.819 1.00 0.00 H new ATOM 0 HD22 LEU S 13 30.593 16.471 13.777 1.00 0.00 H new ATOM 0 HD23 LEU S 13 30.368 14.752 14.179 1.00 0.00 H new ATOM 187 N LYS S 14 30.356 13.216 9.089 1.00 0.00 N ATOM 188 CA LYS S 14 29.723 12.978 7.767 1.00 0.00 C ATOM 189 C LYS S 14 29.097 11.583 7.744 1.00 0.00 C ATOM 190 O LYS S 14 28.088 11.357 7.105 1.00 0.00 O ATOM 191 CB LYS S 14 30.863 13.075 6.754 1.00 0.00 C ATOM 192 CG LYS S 14 30.351 12.676 5.368 1.00 0.00 C ATOM 193 CD LYS S 14 31.172 11.498 4.841 1.00 0.00 C ATOM 194 CE LYS S 14 30.772 11.201 3.394 1.00 0.00 C ATOM 195 NZ LYS S 14 31.264 9.819 3.136 1.00 0.00 N ATOM 0 H LYS S 14 31.375 13.254 9.080 1.00 0.00 H new ATOM 0 HA LYS S 14 28.931 13.693 7.546 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.256 14.091 6.729 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.684 12.423 7.051 1.00 0.00 H new ATOM 0 HG2 LYS S 14 29.297 12.403 5.423 1.00 0.00 H new ATOM 0 HG3 LYS S 14 30.427 13.521 4.684 1.00 0.00 H new ATOM 0 HD2 LYS S 14 32.236 11.730 4.895 1.00 0.00 H new ATOM 0 HD3 LYS S 14 31.006 10.618 5.463 1.00 0.00 H new ATOM 0 HE2 LYS S 14 29.692 11.267 3.261 1.00 0.00 H new ATOM 0 HE3 LYS S 14 31.222 11.916 2.705 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 31.027 9.542 2.162 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 32.296 9.788 3.264 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 30.813 9.160 3.802 1.00 0.00 H new ATOM 209 N ASP S 15 29.683 10.639 8.436 1.00 0.00 N ATOM 210 CA ASP S 15 29.101 9.267 8.440 1.00 0.00 C ATOM 211 C ASP S 15 27.744 9.277 9.152 1.00 0.00 C ATOM 212 O ASP S 15 26.757 8.789 8.629 1.00 0.00 O ATOM 213 CB ASP S 15 30.106 8.409 9.211 1.00 0.00 C ATOM 214 CG ASP S 15 29.708 6.936 9.106 1.00 0.00 C ATOM 215 OD1 ASP S 15 28.787 6.642 8.361 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.331 6.125 9.772 1.00 0.00 O ATOM 0 H ASP S 15 30.530 10.758 8.992 1.00 0.00 H new ATOM 0 HA ASP S 15 28.932 8.885 7.433 1.00 0.00 H new ATOM 0 HB2 ASP S 15 31.109 8.555 8.809 1.00 0.00 H new ATOM 0 HB3 ASP S 15 30.134 8.715 10.257 1.00 0.00 H new ATOM 221 N LEU S 16 27.671 9.838 10.333 1.00 0.00 N ATOM 222 CA LEU S 16 26.359 9.869 11.035 1.00 0.00 C ATOM 223 C LEU S 16 25.346 10.665 10.207 1.00 0.00 C ATOM 224 O LEU S 16 24.219 10.245 10.033 1.00 0.00 O ATOM 225 CB LEU S 16 26.564 10.531 12.415 1.00 0.00 C ATOM 226 CG LEU S 16 27.693 11.565 12.421 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.176 12.866 13.012 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.842 11.066 13.299 1.00 0.00 C ATOM 0 H LEU S 16 28.450 10.268 10.832 1.00 0.00 H new ATOM 0 HA LEU S 16 25.974 8.857 11.164 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.636 11.013 12.722 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.782 9.759 13.153 1.00 0.00 H new ATOM 0 HG LEU S 16 28.041 11.720 11.400 1.00 0.00 H new ATOM 0 HD11 LEU S 16 27.976 13.606 13.019 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.346 13.235 12.410 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.835 12.692 14.032 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.645 11.804 13.302 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.483 10.916 14.317 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.218 10.122 12.904 1.00 0.00 H new ATOM 240 N LEU S 17 25.729 11.802 9.680 1.00 0.00 N ATOM 241 CA LEU S 17 24.764 12.592 8.866 1.00 0.00 C ATOM 242 C LEU S 17 24.458 11.873 7.557 1.00 0.00 C ATOM 243 O LEU S 17 23.343 11.912 7.069 1.00 0.00 O ATOM 244 CB LEU S 17 25.454 13.933 8.649 1.00 0.00 C ATOM 245 CG LEU S 17 25.151 14.831 9.854 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.505 16.272 9.532 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.672 14.771 10.253 1.00 0.00 C ATOM 0 H LEU S 17 26.658 12.211 9.778 1.00 0.00 H new ATOM 0 HA LEU S 17 23.798 12.723 9.354 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.530 13.793 8.540 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.099 14.398 7.730 1.00 0.00 H new ATOM 0 HG LEU S 17 25.753 14.466 10.686 1.00 0.00 H new ATOM 0 HD11 LEU S 17 25.286 16.902 10.394 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.566 16.341 9.292 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.917 16.609 8.678 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.500 15.421 11.111 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.056 15.102 9.417 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.407 13.747 10.515 1.00 0.00 H new ATOM 259 N THR S 18 25.412 11.183 7.001 1.00 0.00 N ATOM 260 CA THR S 18 25.120 10.435 5.754 1.00 0.00 C ATOM 261 C THR S 18 24.006 9.439 6.069 1.00 0.00 C ATOM 262 O THR S 18 23.056 9.288 5.327 1.00 0.00 O ATOM 263 CB THR S 18 26.420 9.710 5.399 1.00 0.00 C ATOM 264 OG1 THR S 18 27.353 10.644 4.871 1.00 0.00 O ATOM 265 CG2 THR S 18 26.134 8.626 4.357 1.00 0.00 C ATOM 0 H THR S 18 26.367 11.106 7.351 1.00 0.00 H new ATOM 0 HA THR S 18 24.798 11.067 4.926 1.00 0.00 H new ATOM 0 HB THR S 18 26.835 9.249 6.295 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.454 11.393 5.494 1.00 0.00 H new ATOM 0 HG21 THR S 18 27.061 8.110 4.105 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.419 7.910 4.763 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.718 9.084 3.460 1.00 0.00 H new ATOM 273 N LYS S 19 24.112 8.778 7.193 1.00 0.00 N ATOM 274 CA LYS S 19 23.058 7.807 7.601 1.00 0.00 C ATOM 275 C LYS S 19 21.854 8.552 8.197 1.00 0.00 C ATOM 276 O LYS S 19 20.784 7.995 8.350 1.00 0.00 O ATOM 277 CB LYS S 19 23.719 6.922 8.659 1.00 0.00 C ATOM 278 CG LYS S 19 23.201 5.489 8.523 1.00 0.00 C ATOM 279 CD LYS S 19 23.972 4.573 9.475 1.00 0.00 C ATOM 280 CE LYS S 19 23.045 4.114 10.604 1.00 0.00 C ATOM 281 NZ LYS S 19 22.780 2.675 10.323 1.00 0.00 N ATOM 0 H LYS S 19 24.888 8.871 7.848 1.00 0.00 H new ATOM 0 HA LYS S 19 22.686 7.224 6.759 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.802 6.941 8.539 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.502 7.305 9.656 1.00 0.00 H new ATOM 0 HG2 LYS S 19 22.136 5.453 8.751 1.00 0.00 H new ATOM 0 HG3 LYS S 19 23.319 5.145 7.496 1.00 0.00 H new ATOM 0 HD2 LYS S 19 24.358 3.710 8.933 1.00 0.00 H new ATOM 0 HD3 LYS S 19 24.832 5.101 9.888 1.00 0.00 H new ATOM 0 HE2 LYS S 19 23.515 4.246 11.579 1.00 0.00 H new ATOM 0 HE3 LYS S 19 22.120 4.691 10.615 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 22.151 2.289 11.055 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 22.327 2.581 9.392 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 23.678 2.150 10.326 1.00 0.00 H new ATOM 295 N ARG S 20 22.023 9.804 8.548 1.00 0.00 N ATOM 296 CA ARG S 20 20.888 10.575 9.146 1.00 0.00 C ATOM 297 C ARG S 20 20.037 11.219 8.051 1.00 0.00 C ATOM 298 O ARG S 20 19.074 11.906 8.326 1.00 0.00 O ATOM 299 CB ARG S 20 21.557 11.665 9.993 1.00 0.00 C ATOM 300 CG ARG S 20 21.056 11.585 11.436 1.00 0.00 C ATOM 301 CD ARG S 20 21.652 12.745 12.238 1.00 0.00 C ATOM 302 NE ARG S 20 21.008 12.658 13.578 1.00 0.00 N ATOM 303 CZ ARG S 20 19.713 12.777 13.688 1.00 0.00 C ATOM 304 NH1 ARG S 20 18.955 11.714 13.676 1.00 0.00 N ATOM 305 NH2 ARG S 20 19.174 13.960 13.814 1.00 0.00 N ATOM 0 H ARG S 20 22.895 10.324 8.447 1.00 0.00 H new ATOM 0 HA ARG S 20 20.226 9.935 9.730 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.640 11.544 9.968 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.337 12.648 9.576 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.967 11.632 11.459 1.00 0.00 H new ATOM 0 HG3 ARG S 20 21.344 10.633 11.882 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.736 12.656 12.314 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.443 13.703 11.761 1.00 0.00 H new ATOM 0 HE ARG S 20 21.579 12.505 14.409 1.00 0.00 H new ATOM 0 HH11 ARG S 20 19.375 10.789 13.581 1.00 0.00 H new ATOM 0 HH12 ARG S 20 17.943 11.808 13.762 1.00 0.00 H new ATOM 0 HH21 ARG S 20 19.765 14.791 13.826 1.00 0.00 H new ATOM 0 HH22 ARG S 20 18.162 14.053 13.900 1.00 0.00 H new ATOM 319 N ASN S 21 20.392 11.023 6.810 1.00 0.00 N ATOM 320 CA ASN S 21 19.611 11.650 5.709 1.00 0.00 C ATOM 321 C ASN S 21 19.848 13.153 5.758 1.00 0.00 C ATOM 322 O ASN S 21 19.077 13.941 5.247 1.00 0.00 O ATOM 323 CB ASN S 21 18.145 11.318 5.999 1.00 0.00 C ATOM 324 CG ASN S 21 17.485 10.776 4.730 1.00 0.00 C ATOM 325 OD1 ASN S 21 18.159 10.429 3.781 1.00 0.00 O ATOM 326 ND2 ASN S 21 16.183 10.688 4.672 1.00 0.00 N ATOM 0 H ASN S 21 21.187 10.457 6.513 1.00 0.00 H new ATOM 0 HA ASN S 21 19.896 11.291 4.720 1.00 0.00 H new ATOM 0 HB2 ASN S 21 18.079 10.581 6.799 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.620 12.209 6.343 1.00 0.00 H new ATOM 0 HD21 ASN S 21 15.733 10.328 3.830 1.00 0.00 H new ATOM 0 HD22 ASN S 21 15.616 10.979 5.468 1.00 0.00 H new ATOM 333 N LEU S 22 20.921 13.547 6.385 1.00 0.00 N ATOM 334 CA LEU S 22 21.243 14.990 6.498 1.00 0.00 C ATOM 335 C LEU S 22 22.751 15.162 6.502 1.00 0.00 C ATOM 336 O LEU S 22 23.368 15.020 7.520 1.00 0.00 O ATOM 337 CB LEU S 22 20.675 15.415 7.860 1.00 0.00 C ATOM 338 CG LEU S 22 20.913 16.919 8.135 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.067 17.084 9.133 1.00 0.00 C ATOM 340 CD2 LEU S 22 21.252 17.674 6.841 1.00 0.00 C ATOM 0 H LEU S 22 21.594 12.921 6.828 1.00 0.00 H new ATOM 0 HA LEU S 22 20.833 15.578 5.677 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.606 15.204 7.890 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.139 14.823 8.649 1.00 0.00 H new ATOM 0 HG LEU S 22 19.995 17.337 8.549 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.233 18.144 9.325 1.00 0.00 H new ATOM 0 HD12 LEU S 22 21.815 16.581 10.067 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.974 16.644 8.717 1.00 0.00 H new ATOM 0 HD21 LEU S 22 21.414 18.728 7.066 1.00 0.00 H new ATOM 0 HD22 LEU S 22 22.157 17.254 6.401 1.00 0.00 H new ATOM 0 HD23 LEU S 22 20.427 17.576 6.136 1.00 0.00 H new ATOM 352 N SER S 23 23.361 15.445 5.391 1.00 0.00 N ATOM 353 CA SER S 23 24.832 15.590 5.401 1.00 0.00 C ATOM 354 C SER S 23 25.267 16.612 6.445 1.00 0.00 C ATOM 355 O SER S 23 24.497 17.024 7.284 1.00 0.00 O ATOM 356 CB SER S 23 25.209 16.066 4.014 1.00 0.00 C ATOM 357 OG SER S 23 24.225 15.636 3.082 1.00 0.00 O ATOM 0 H SER S 23 22.909 15.581 4.487 1.00 0.00 H new ATOM 0 HA SER S 23 25.321 14.649 5.653 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.288 17.153 4.000 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.186 15.671 3.736 1.00 0.00 H new ATOM 0 HG SER S 23 24.467 15.945 2.184 1.00 0.00 H new ATOM 363 N VAL S 24 26.504 17.015 6.402 1.00 0.00 N ATOM 364 CA VAL S 24 27.003 18.001 7.401 1.00 0.00 C ATOM 365 C VAL S 24 27.331 19.335 6.734 1.00 0.00 C ATOM 366 O VAL S 24 27.590 19.406 5.550 1.00 0.00 O ATOM 367 CB VAL S 24 28.280 17.398 8.010 1.00 0.00 C ATOM 368 CG1 VAL S 24 28.099 17.250 9.515 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.580 16.019 7.412 1.00 0.00 C ATOM 0 H VAL S 24 27.193 16.704 5.717 1.00 0.00 H new ATOM 0 HA VAL S 24 26.245 18.194 8.160 1.00 0.00 H new ATOM 0 HB VAL S 24 29.112 18.066 7.787 1.00 0.00 H new ATOM 0 HG11 VAL S 24 29.003 16.823 9.950 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.911 18.229 9.957 1.00 0.00 H new ATOM 0 HG13 VAL S 24 27.253 16.593 9.717 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.488 15.617 7.861 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.747 15.346 7.614 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.719 16.112 6.335 1.00 0.00 H new ATOM 379 N GLY S 25 27.327 20.389 7.501 1.00 0.00 N ATOM 380 CA GLY S 25 27.645 21.734 6.939 1.00 0.00 C ATOM 381 C GLY S 25 28.808 21.628 5.956 1.00 0.00 C ATOM 382 O GLY S 25 28.627 21.346 4.788 1.00 0.00 O ATOM 0 H GLY S 25 27.116 20.378 8.499 1.00 0.00 H new ATOM 0 HA2 GLY S 25 26.769 22.143 6.436 1.00 0.00 H new ATOM 0 HA3 GLY S 25 27.901 22.423 7.744 1.00 0.00 H new ATOM 386 N GLY S 26 29.999 21.860 6.420 1.00 0.00 N ATOM 387 CA GLY S 26 31.182 21.782 5.515 1.00 0.00 C ATOM 388 C GLY S 26 32.457 21.553 6.334 1.00 0.00 C ATOM 389 O GLY S 26 32.897 20.435 6.513 1.00 0.00 O ATOM 0 H GLY S 26 30.209 22.101 7.389 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.049 20.971 4.799 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.271 22.703 4.939 1.00 0.00 H new ATOM 393 N LEU S 27 33.064 22.604 6.819 1.00 0.00 N ATOM 394 CA LEU S 27 34.322 22.439 7.611 1.00 0.00 C ATOM 395 C LEU S 27 34.063 21.627 8.887 1.00 0.00 C ATOM 396 O LEU S 27 32.933 21.380 9.265 1.00 0.00 O ATOM 397 CB LEU S 27 34.793 23.857 7.954 1.00 0.00 C ATOM 398 CG LEU S 27 33.609 24.707 8.410 1.00 0.00 C ATOM 399 CD1 LEU S 27 34.003 25.503 9.655 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.220 25.674 7.291 1.00 0.00 C ATOM 0 H LEU S 27 32.746 23.566 6.703 1.00 0.00 H new ATOM 0 HA LEU S 27 35.078 21.894 7.045 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.547 23.818 8.740 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.264 24.313 7.083 1.00 0.00 H new ATOM 0 HG LEU S 27 32.764 24.060 8.645 1.00 0.00 H new ATOM 0 HD11 LEU S 27 33.158 26.110 9.981 1.00 0.00 H new ATOM 0 HD12 LEU S 27 34.285 24.815 10.452 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.847 26.152 9.420 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.375 26.282 7.613 1.00 0.00 H new ATOM 0 HD22 LEU S 27 34.066 26.321 7.059 1.00 0.00 H new ATOM 0 HD23 LEU S 27 32.942 25.108 6.402 1.00 0.00 H new ATOM 412 N LYS S 28 35.109 21.202 9.540 1.00 0.00 N ATOM 413 CA LYS S 28 34.949 20.390 10.782 1.00 0.00 C ATOM 414 C LYS S 28 34.013 21.078 11.781 1.00 0.00 C ATOM 415 O LYS S 28 33.121 20.458 12.328 1.00 0.00 O ATOM 416 CB LYS S 28 36.362 20.277 11.355 1.00 0.00 C ATOM 417 CG LYS S 28 36.302 19.695 12.770 1.00 0.00 C ATOM 418 CD LYS S 28 36.899 18.287 12.769 1.00 0.00 C ATOM 419 CE LYS S 28 36.066 17.384 13.679 1.00 0.00 C ATOM 420 NZ LYS S 28 37.033 16.847 14.675 1.00 0.00 N ATOM 0 H LYS S 28 36.075 21.383 9.266 1.00 0.00 H new ATOM 0 HA LYS S 28 34.504 19.417 10.576 1.00 0.00 H new ATOM 0 HB2 LYS S 28 36.974 19.641 10.716 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.836 21.258 11.375 1.00 0.00 H new ATOM 0 HG2 LYS S 28 36.852 20.334 13.461 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.270 19.663 13.118 1.00 0.00 H new ATOM 0 HD2 LYS S 28 36.914 17.887 11.755 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.932 18.317 13.115 1.00 0.00 H new ATOM 0 HE2 LYS S 28 35.267 17.943 14.166 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.594 16.580 13.113 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 36.615 16.026 15.157 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 37.905 16.556 14.190 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 37.256 17.583 15.375 1.00 0.00 H new ATOM 434 N ASN S 29 34.197 22.344 12.034 1.00 0.00 N ATOM 435 CA ASN S 29 33.295 23.021 13.007 1.00 0.00 C ATOM 436 C ASN S 29 31.866 23.026 12.470 1.00 0.00 C ATOM 437 O ASN S 29 30.929 22.758 13.192 1.00 0.00 O ATOM 438 CB ASN S 29 33.819 24.446 13.157 1.00 0.00 C ATOM 439 CG ASN S 29 35.344 24.423 13.269 1.00 0.00 C ATOM 440 OD1 ASN S 29 36.017 25.279 12.730 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.923 23.474 13.952 1.00 0.00 N ATOM 0 H ASN S 29 34.920 22.931 11.617 1.00 0.00 H new ATOM 0 HA ASN S 29 33.281 22.509 13.969 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.516 25.048 12.300 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.386 24.912 14.042 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.940 23.451 14.033 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.359 22.755 14.405 1.00 0.00 H new ATOM 448 N GLU S 30 31.685 23.308 11.207 1.00 0.00 N ATOM 449 CA GLU S 30 30.304 23.297 10.660 1.00 0.00 C ATOM 450 C GLU S 30 29.692 21.927 10.930 1.00 0.00 C ATOM 451 O GLU S 30 28.529 21.810 11.254 1.00 0.00 O ATOM 452 CB GLU S 30 30.440 23.550 9.160 1.00 0.00 C ATOM 453 CG GLU S 30 30.673 25.041 8.917 1.00 0.00 C ATOM 454 CD GLU S 30 29.513 25.844 9.508 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.389 25.615 9.093 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.768 26.675 10.364 1.00 0.00 O ATOM 0 H GLU S 30 32.423 23.542 10.542 1.00 0.00 H new ATOM 0 HA GLU S 30 29.662 24.052 11.114 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.270 22.970 8.756 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.539 23.222 8.641 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.613 25.352 9.373 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.757 25.237 7.848 1.00 0.00 H new ATOM 463 N LEU S 31 30.479 20.886 10.834 1.00 0.00 N ATOM 464 CA LEU S 31 29.947 19.538 11.127 1.00 0.00 C ATOM 465 C LEU S 31 29.541 19.492 12.597 1.00 0.00 C ATOM 466 O LEU S 31 28.456 19.086 12.946 1.00 0.00 O ATOM 467 CB LEU S 31 31.127 18.593 10.878 1.00 0.00 C ATOM 468 CG LEU S 31 31.500 18.505 9.384 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.195 17.092 8.876 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.722 19.535 8.544 1.00 0.00 C ATOM 0 H LEU S 31 31.463 20.919 10.566 1.00 0.00 H new ATOM 0 HA LEU S 31 29.080 19.272 10.522 1.00 0.00 H new ATOM 0 HB2 LEU S 31 31.991 18.937 11.447 1.00 0.00 H new ATOM 0 HB3 LEU S 31 30.877 17.598 11.247 1.00 0.00 H new ATOM 0 HG LEU S 31 32.562 18.725 9.281 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.456 17.021 7.820 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.779 16.367 9.444 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.133 16.881 9.002 1.00 0.00 H new ATOM 0 HD21 LEU S 31 31.011 19.443 7.497 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.652 19.351 8.643 1.00 0.00 H new ATOM 0 HD23 LEU S 31 30.952 20.540 8.897 1.00 0.00 H new ATOM 482 N VAL S 32 30.406 19.944 13.458 1.00 0.00 N ATOM 483 CA VAL S 32 30.076 19.955 14.907 1.00 0.00 C ATOM 484 C VAL S 32 28.792 20.767 15.130 1.00 0.00 C ATOM 485 O VAL S 32 27.902 20.364 15.858 1.00 0.00 O ATOM 486 CB VAL S 32 31.325 20.595 15.559 1.00 0.00 C ATOM 487 CG1 VAL S 32 30.992 21.910 16.283 1.00 0.00 C ATOM 488 CG2 VAL S 32 31.925 19.606 16.563 1.00 0.00 C ATOM 0 H VAL S 32 31.329 20.307 13.220 1.00 0.00 H new ATOM 0 HA VAL S 32 29.873 18.974 15.336 1.00 0.00 H new ATOM 0 HB VAL S 32 32.036 20.825 14.766 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.899 22.322 16.725 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.579 22.624 15.570 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.261 21.718 17.068 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.806 20.049 17.028 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.187 19.375 17.331 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.209 18.690 16.046 1.00 0.00 H new ATOM 498 N GLN S 33 28.689 21.899 14.493 1.00 0.00 N ATOM 499 CA GLN S 33 27.472 22.741 14.647 1.00 0.00 C ATOM 500 C GLN S 33 26.245 22.054 14.034 1.00 0.00 C ATOM 501 O GLN S 33 25.178 22.056 14.609 1.00 0.00 O ATOM 502 CB GLN S 33 27.790 24.031 13.892 1.00 0.00 C ATOM 503 CG GLN S 33 28.941 24.759 14.586 1.00 0.00 C ATOM 504 CD GLN S 33 28.921 26.239 14.199 1.00 0.00 C ATOM 505 OE1 GLN S 33 27.902 26.893 14.303 1.00 0.00 O ATOM 506 NE2 GLN S 33 30.011 26.798 13.750 1.00 0.00 N ATOM 0 H GLN S 33 29.400 22.279 13.868 1.00 0.00 H new ATOM 0 HA GLN S 33 27.234 22.919 15.696 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.059 23.804 12.860 1.00 0.00 H new ATOM 0 HB3 GLN S 33 26.909 24.671 13.858 1.00 0.00 H new ATOM 0 HG2 GLN S 33 28.851 24.654 15.667 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.893 24.311 14.300 1.00 0.00 H new ATOM 0 HE21 GLN S 33 30.867 26.250 13.662 1.00 0.00 H new ATOM 0 HE22 GLN S 33 30.008 27.783 13.487 1.00 0.00 H new ATOM 515 N ARG S 34 26.377 21.485 12.865 1.00 0.00 N ATOM 516 CA ARG S 34 25.194 20.833 12.227 1.00 0.00 C ATOM 517 C ARG S 34 24.670 19.673 13.081 1.00 0.00 C ATOM 518 O ARG S 34 23.480 19.532 13.267 1.00 0.00 O ATOM 519 CB ARG S 34 25.688 20.302 10.872 1.00 0.00 C ATOM 520 CG ARG S 34 24.644 19.329 10.308 1.00 0.00 C ATOM 521 CD ARG S 34 24.461 19.558 8.802 1.00 0.00 C ATOM 522 NE ARG S 34 23.603 20.772 8.699 1.00 0.00 N ATOM 523 CZ ARG S 34 22.339 20.656 8.397 1.00 0.00 C ATOM 524 NH1 ARG S 34 21.947 20.787 7.159 1.00 0.00 N ATOM 525 NH2 ARG S 34 21.467 20.408 9.334 1.00 0.00 N ATOM 0 H ARG S 34 27.243 21.443 12.328 1.00 0.00 H new ATOM 0 HA ARG S 34 24.373 21.542 12.118 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.846 21.128 10.179 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.647 19.798 10.992 1.00 0.00 H new ATOM 0 HG2 ARG S 34 24.958 18.301 10.491 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.693 19.468 10.822 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.420 19.709 8.306 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.988 18.699 8.327 1.00 0.00 H new ATOM 0 HE ARG S 34 24.004 21.695 8.865 1.00 0.00 H new ATOM 0 HH11 ARG S 34 22.629 20.980 6.426 1.00 0.00 H new ATOM 0 HH12 ARG S 34 20.958 20.696 6.925 1.00 0.00 H new ATOM 0 HH21 ARG S 34 21.773 20.305 10.301 1.00 0.00 H new ATOM 0 HH22 ARG S 34 20.478 20.317 9.100 1.00 0.00 H new ATOM 539 N LEU S 35 25.533 18.837 13.590 1.00 0.00 N ATOM 540 CA LEU S 35 25.045 17.685 14.412 1.00 0.00 C ATOM 541 C LEU S 35 24.522 18.160 15.765 1.00 0.00 C ATOM 542 O LEU S 35 23.465 17.760 16.210 1.00 0.00 O ATOM 543 CB LEU S 35 26.240 16.765 14.661 1.00 0.00 C ATOM 544 CG LEU S 35 27.053 16.555 13.397 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.351 15.846 13.755 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.270 15.691 12.439 1.00 0.00 C ATOM 0 H LEU S 35 26.545 18.897 13.476 1.00 0.00 H new ATOM 0 HA LEU S 35 24.237 17.179 13.884 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.875 17.194 15.436 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.888 15.803 15.033 1.00 0.00 H new ATOM 0 HG LEU S 35 27.269 17.518 12.933 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.942 15.691 12.852 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.917 16.456 14.459 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.125 14.882 14.211 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.851 15.538 11.529 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.063 14.727 12.904 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.330 16.183 12.190 1.00 0.00 H new ATOM 558 N ILE S 36 25.274 18.986 16.438 1.00 0.00 N ATOM 559 CA ILE S 36 24.841 19.458 17.781 1.00 0.00 C ATOM 560 C ILE S 36 23.644 20.402 17.648 1.00 0.00 C ATOM 561 O ILE S 36 22.731 20.369 18.446 1.00 0.00 O ATOM 562 CB ILE S 36 26.073 20.154 18.362 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.259 19.185 18.308 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.819 20.537 19.821 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.569 19.968 18.306 1.00 0.00 C ATOM 0 H ILE S 36 26.169 19.354 16.116 1.00 0.00 H new ATOM 0 HA ILE S 36 24.505 18.651 18.433 1.00 0.00 H new ATOM 0 HB ILE S 36 26.285 21.053 17.783 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.229 18.511 19.165 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.194 18.566 17.413 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.702 21.032 20.226 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.966 21.213 19.876 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.608 19.639 20.402 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.408 19.273 18.268 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.600 20.623 17.435 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.636 20.568 19.214 1.00 0.00 H new ATOM 577 N LYS S 37 23.619 21.219 16.631 1.00 0.00 N ATOM 578 CA LYS S 37 22.450 22.126 16.450 1.00 0.00 C ATOM 579 C LYS S 37 21.236 21.292 16.028 1.00 0.00 C ATOM 580 O LYS S 37 20.130 21.511 16.481 1.00 0.00 O ATOM 581 CB LYS S 37 22.851 23.099 15.340 1.00 0.00 C ATOM 582 CG LYS S 37 24.005 23.981 15.822 1.00 0.00 C ATOM 583 CD LYS S 37 23.466 25.062 16.761 1.00 0.00 C ATOM 584 CE LYS S 37 23.626 26.435 16.105 1.00 0.00 C ATOM 585 NZ LYS S 37 22.822 27.361 16.949 1.00 0.00 N ATOM 0 H LYS S 37 24.350 21.298 15.924 1.00 0.00 H new ATOM 0 HA LYS S 37 22.187 22.662 17.362 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.150 22.547 14.449 1.00 0.00 H new ATOM 0 HB3 LYS S 37 21.999 23.718 15.060 1.00 0.00 H new ATOM 0 HG2 LYS S 37 24.749 23.374 16.338 1.00 0.00 H new ATOM 0 HG3 LYS S 37 24.505 24.441 14.970 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.416 24.874 16.984 1.00 0.00 H new ATOM 0 HD3 LYS S 37 24.003 25.036 17.709 1.00 0.00 H new ATOM 0 HE2 LYS S 37 24.673 26.738 16.074 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.266 26.425 15.076 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 22.882 28.324 16.562 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 21.829 27.052 16.955 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 23.192 27.355 17.921 1.00 0.00 H new ATOM 599 N ASP S 38 21.444 20.329 15.168 1.00 0.00 N ATOM 600 CA ASP S 38 20.314 19.464 14.716 1.00 0.00 C ATOM 601 C ASP S 38 19.885 18.530 15.849 1.00 0.00 C ATOM 602 O ASP S 38 18.717 18.250 16.030 1.00 0.00 O ATOM 603 CB ASP S 38 20.877 18.655 13.544 1.00 0.00 C ATOM 604 CG ASP S 38 20.865 19.513 12.279 1.00 0.00 C ATOM 605 OD1 ASP S 38 21.405 20.605 12.323 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.317 19.062 11.287 1.00 0.00 O ATOM 0 H ASP S 38 22.351 20.104 14.758 1.00 0.00 H new ATOM 0 HA ASP S 38 19.438 20.045 14.427 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.894 18.331 13.767 1.00 0.00 H new ATOM 0 HB3 ASP S 38 20.282 17.755 13.391 1.00 0.00 H new ATOM 611 N ASP S 39 20.827 18.046 16.611 1.00 0.00 N ATOM 612 CA ASP S 39 20.485 17.126 17.732 1.00 0.00 C ATOM 613 C ASP S 39 19.781 17.897 18.856 1.00 0.00 C ATOM 614 O ASP S 39 18.867 17.400 19.481 1.00 0.00 O ATOM 615 CB ASP S 39 21.835 16.565 18.199 1.00 0.00 C ATOM 616 CG ASP S 39 21.743 16.120 19.662 1.00 0.00 C ATOM 617 OD1 ASP S 39 21.118 15.103 19.914 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.299 16.805 20.505 1.00 0.00 O ATOM 0 H ASP S 39 21.821 18.249 16.505 1.00 0.00 H new ATOM 0 HA ASP S 39 19.801 16.332 17.433 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.124 15.722 17.572 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.610 17.323 18.090 1.00 0.00 H new ATOM 623 N GLU S 40 20.196 19.107 19.115 1.00 0.00 N ATOM 624 CA GLU S 40 19.542 19.898 20.195 1.00 0.00 C ATOM 625 C GLU S 40 18.129 20.299 19.767 1.00 0.00 C ATOM 626 O GLU S 40 17.181 20.169 20.516 1.00 0.00 O ATOM 627 CB GLU S 40 20.422 21.136 20.374 1.00 0.00 C ATOM 628 CG GLU S 40 20.553 21.458 21.864 1.00 0.00 C ATOM 629 CD GLU S 40 19.768 22.733 22.181 1.00 0.00 C ATOM 630 OE1 GLU S 40 18.952 23.121 21.363 1.00 0.00 O ATOM 631 OE2 GLU S 40 19.997 23.299 23.238 1.00 0.00 O ATOM 0 H GLU S 40 20.957 19.580 18.627 1.00 0.00 H new ATOM 0 HA GLU S 40 19.447 19.333 21.122 1.00 0.00 H new ATOM 0 HB2 GLU S 40 21.407 20.961 19.941 1.00 0.00 H new ATOM 0 HB3 GLU S 40 19.987 21.984 19.845 1.00 0.00 H new ATOM 0 HG2 GLU S 40 20.176 20.628 22.461 1.00 0.00 H new ATOM 0 HG3 GLU S 40 21.602 21.589 22.128 1.00 0.00 H new ATOM 638 N GLU S 41 17.979 20.785 18.564 1.00 0.00 N ATOM 639 CA GLU S 41 16.628 21.193 18.086 1.00 0.00 C ATOM 640 C GLU S 41 15.980 22.155 19.084 1.00 0.00 C ATOM 641 O GLU S 41 16.478 22.365 20.172 1.00 0.00 O ATOM 642 CB GLU S 41 15.829 19.892 17.997 1.00 0.00 C ATOM 643 CG GLU S 41 14.811 19.992 16.860 1.00 0.00 C ATOM 644 CD GLU S 41 15.538 19.919 15.515 1.00 0.00 C ATOM 645 OE1 GLU S 41 16.742 20.113 15.505 1.00 0.00 O ATOM 646 OE2 GLU S 41 14.878 19.672 14.520 1.00 0.00 O ATOM 0 H GLU S 41 18.735 20.917 17.892 1.00 0.00 H new ATOM 0 HA GLU S 41 16.669 21.712 17.128 1.00 0.00 H new ATOM 0 HB2 GLU S 41 16.501 19.052 17.824 1.00 0.00 H new ATOM 0 HB3 GLU S 41 15.318 19.702 18.941 1.00 0.00 H new ATOM 0 HG2 GLU S 41 14.084 19.184 16.937 1.00 0.00 H new ATOM 0 HG3 GLU S 41 14.257 20.927 16.935 1.00 0.00 H new ATOM 653 N SER S 42 14.873 22.742 18.721 1.00 0.00 N ATOM 654 CA SER S 42 14.192 23.691 19.646 1.00 0.00 C ATOM 655 C SER S 42 15.171 24.771 20.114 1.00 0.00 C ATOM 656 O SER S 42 16.244 24.931 19.567 1.00 0.00 O ATOM 657 CB SER S 42 13.736 22.835 20.827 1.00 0.00 C ATOM 658 OG SER S 42 13.094 21.664 20.338 1.00 0.00 O ATOM 0 H SER S 42 14.410 22.605 17.822 1.00 0.00 H new ATOM 0 HA SER S 42 13.358 24.205 19.168 1.00 0.00 H new ATOM 0 HB2 SER S 42 14.591 22.563 21.446 1.00 0.00 H new ATOM 0 HB3 SER S 42 13.052 23.402 21.459 1.00 0.00 H new ATOM 0 HG SER S 42 12.802 21.112 21.093 1.00 0.00 H new ATOM 664 N LYS S 43 14.807 25.516 21.121 1.00 0.00 N ATOM 665 CA LYS S 43 15.714 26.587 21.623 1.00 0.00 C ATOM 666 C LYS S 43 15.762 26.563 23.153 1.00 0.00 C ATOM 667 O LYS S 43 15.194 27.408 23.816 1.00 0.00 O ATOM 668 CB LYS S 43 15.093 27.893 21.127 1.00 0.00 C ATOM 669 CG LYS S 43 16.163 28.986 21.086 1.00 0.00 C ATOM 670 CD LYS S 43 16.079 29.828 22.360 1.00 0.00 C ATOM 671 CE LYS S 43 14.714 30.518 22.428 1.00 0.00 C ATOM 672 NZ LYS S 43 14.868 31.571 23.470 1.00 0.00 N ATOM 0 H LYS S 43 13.921 25.430 21.618 1.00 0.00 H new ATOM 0 HA LYS S 43 16.738 26.462 21.271 1.00 0.00 H new ATOM 0 HB2 LYS S 43 14.666 27.751 20.134 1.00 0.00 H new ATOM 0 HB3 LYS S 43 14.277 28.193 21.785 1.00 0.00 H new ATOM 0 HG2 LYS S 43 17.153 28.538 20.998 1.00 0.00 H new ATOM 0 HG3 LYS S 43 16.020 29.618 20.209 1.00 0.00 H new ATOM 0 HD2 LYS S 43 16.223 29.196 23.236 1.00 0.00 H new ATOM 0 HD3 LYS S 43 16.875 30.572 22.370 1.00 0.00 H new ATOM 0 HE2 LYS S 43 14.442 30.951 21.466 1.00 0.00 H new ATOM 0 HE3 LYS S 43 13.927 29.812 22.693 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 13.972 32.089 23.575 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 15.120 31.128 24.377 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 15.619 32.232 23.187 1.00 0.00 H new ATOM 686 N GLY S 44 16.435 25.598 23.720 1.00 0.00 N ATOM 687 CA GLY S 44 16.517 25.520 25.206 1.00 0.00 C ATOM 688 C GLY S 44 17.863 24.920 25.616 1.00 0.00 C ATOM 689 O GLY S 44 18.157 23.776 25.331 1.00 0.00 O ATOM 0 H GLY S 44 16.931 24.861 23.218 1.00 0.00 H new ATOM 0 HA2 GLY S 44 16.404 26.514 25.639 1.00 0.00 H new ATOM 0 HA3 GLY S 44 15.702 24.909 25.593 1.00 0.00 H new TER 693 GLY S 44