USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=11 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 146:sc= -1.75 USER MOD Set 1.2: S 12 GLN : amide:sc= -4.42! C(o=-6.2!,f=-14!) USER MOD Single : S 1 GLY N :NH3+ -114:sc= 0.124 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= 0 USER MOD Single : S 5 TYR OH : rot 180:sc= 0 USER MOD Single : S 6 SER OG : rot 180:sc= 0 USER MOD Single : S 7 SER OG : rot 180:sc= 0 USER MOD Single : S 14 LYS NZ :NH3+ 174:sc= -0.0785 (180deg=-0.14) USER MOD Single : S 18 THR OG1 : rot -90:sc= -4.71! USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= -0.368 K(o=-0.37,f=-2.7!) USER MOD Single : S 23 SER OG : rot 180:sc= 0.0945 USER MOD Single : S 28 LYS NZ :NH3+ -143:sc= -0.825 (180deg=-1.6) USER MOD Single : S 29 ASN : amide:sc= -2.3! K(o=-2.3!,f=-0.95) USER MOD Single : S 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 42 SER OG : rot 63:sc= 0.00165 USER MOD Single : S 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 24.725 11.789 31.096 1.00 0.00 N ATOM 2 CA GLY S 1 25.417 12.877 30.349 1.00 0.00 C ATOM 3 C GLY S 1 25.313 12.612 28.845 1.00 0.00 C ATOM 4 O GLY S 1 24.902 11.551 28.418 1.00 0.00 O ATOM 0 H1 GLY S 1 23.894 12.178 31.585 1.00 0.00 H new ATOM 0 H2 GLY S 1 24.420 11.050 30.430 1.00 0.00 H new ATOM 0 H3 GLY S 1 25.377 11.378 31.794 1.00 0.00 H new ATOM 0 HA2 GLY S 1 24.968 13.841 30.591 1.00 0.00 H new ATOM 0 HA3 GLY S 1 26.464 12.929 30.648 1.00 0.00 H new ATOM 10 N SER S 2 25.685 13.569 28.039 1.00 0.00 N ATOM 11 CA SER S 2 25.609 13.373 26.563 1.00 0.00 C ATOM 12 C SER S 2 26.909 13.837 25.902 1.00 0.00 C ATOM 13 O SER S 2 27.411 14.907 26.184 1.00 0.00 O ATOM 14 CB SER S 2 24.436 14.241 26.108 1.00 0.00 C ATOM 15 OG SER S 2 23.246 13.793 26.743 1.00 0.00 O ATOM 0 H SER S 2 26.038 14.478 28.339 1.00 0.00 H new ATOM 0 HA SER S 2 25.470 12.327 26.291 1.00 0.00 H new ATOM 0 HB2 SER S 2 24.624 15.285 26.357 1.00 0.00 H new ATOM 0 HB3 SER S 2 24.327 14.186 25.025 1.00 0.00 H new ATOM 0 HG SER S 2 22.492 14.349 26.454 1.00 0.00 H new ATOM 21 N ALA S 3 27.460 13.042 25.026 1.00 0.00 N ATOM 22 CA ALA S 3 28.729 13.443 24.352 1.00 0.00 C ATOM 23 C ALA S 3 28.954 12.600 23.093 1.00 0.00 C ATOM 24 O ALA S 3 29.554 11.544 23.141 1.00 0.00 O ATOM 25 CB ALA S 3 29.826 13.171 25.382 1.00 0.00 C ATOM 0 H ALA S 3 27.088 12.134 24.748 1.00 0.00 H new ATOM 0 HA ALA S 3 28.715 14.486 24.035 1.00 0.00 H new ATOM 0 HB1 ALA S 3 30.795 13.441 24.962 1.00 0.00 H new ATOM 0 HB2 ALA S 3 29.640 13.765 26.277 1.00 0.00 H new ATOM 0 HB3 ALA S 3 29.826 12.113 25.643 1.00 0.00 H new ATOM 31 N ASP S 4 28.483 13.062 21.968 1.00 0.00 N ATOM 32 CA ASP S 4 28.674 12.290 20.703 1.00 0.00 C ATOM 33 C ASP S 4 29.379 13.154 19.657 1.00 0.00 C ATOM 34 O ASP S 4 30.588 13.238 19.617 1.00 0.00 O ATOM 35 CB ASP S 4 27.269 11.902 20.206 1.00 0.00 C ATOM 36 CG ASP S 4 26.243 12.959 20.632 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.213 14.009 20.014 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.506 12.696 21.568 1.00 0.00 O ATOM 0 H ASP S 4 27.974 13.940 21.868 1.00 0.00 H new ATOM 0 HA ASP S 4 29.290 11.407 20.874 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.273 11.807 19.120 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.989 10.929 20.610 1.00 0.00 H new ATOM 43 N TYR S 5 28.619 13.782 18.803 1.00 0.00 N ATOM 44 CA TYR S 5 29.210 14.630 17.724 1.00 0.00 C ATOM 45 C TYR S 5 30.224 15.618 18.286 1.00 0.00 C ATOM 46 O TYR S 5 31.120 16.041 17.579 1.00 0.00 O ATOM 47 CB TYR S 5 28.026 15.390 17.131 1.00 0.00 C ATOM 48 CG TYR S 5 26.886 14.435 16.907 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.133 13.177 16.355 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.586 14.806 17.262 1.00 0.00 C ATOM 51 CE1 TYR S 5 26.075 12.283 16.153 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.528 13.915 17.063 1.00 0.00 C ATOM 53 CZ TYR S 5 24.771 12.653 16.508 1.00 0.00 C ATOM 54 OH TYR S 5 23.725 11.773 16.310 1.00 0.00 O ATOM 0 H TYR S 5 27.600 13.744 18.805 1.00 0.00 H new ATOM 0 HA TYR S 5 29.739 14.024 16.988 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.719 16.190 17.804 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.314 15.858 16.190 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.139 12.894 16.084 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.399 15.780 17.690 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.263 11.310 15.724 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.523 14.200 17.337 1.00 0.00 H new ATOM 0 HH TYR S 5 22.889 12.186 16.611 1.00 0.00 H new ATOM 64 N SER S 6 30.065 15.981 19.541 1.00 0.00 N ATOM 65 CA SER S 6 30.984 16.957 20.217 1.00 0.00 C ATOM 66 C SER S 6 32.237 17.242 19.384 1.00 0.00 C ATOM 67 O SER S 6 32.538 18.377 19.075 1.00 0.00 O ATOM 68 CB SER S 6 31.363 16.287 21.535 1.00 0.00 C ATOM 69 OG SER S 6 31.389 17.264 22.567 1.00 0.00 O ATOM 0 H SER S 6 29.316 15.631 20.139 1.00 0.00 H new ATOM 0 HA SER S 6 30.498 17.923 20.357 1.00 0.00 H new ATOM 0 HB2 SER S 6 30.645 15.504 21.778 1.00 0.00 H new ATOM 0 HB3 SER S 6 32.339 15.809 21.446 1.00 0.00 H new ATOM 0 HG SER S 6 31.630 16.837 23.416 1.00 0.00 H new ATOM 75 N SER S 7 32.973 16.228 19.012 1.00 0.00 N ATOM 76 CA SER S 7 34.193 16.481 18.199 1.00 0.00 C ATOM 77 C SER S 7 34.571 15.264 17.344 1.00 0.00 C ATOM 78 O SER S 7 35.720 14.866 17.316 1.00 0.00 O ATOM 79 CB SER S 7 35.291 16.771 19.221 1.00 0.00 C ATOM 80 OG SER S 7 34.903 16.253 20.488 1.00 0.00 O ATOM 0 H SER S 7 32.784 15.250 19.233 1.00 0.00 H new ATOM 0 HA SER S 7 34.039 17.303 17.500 1.00 0.00 H new ATOM 0 HB2 SER S 7 36.230 16.318 18.902 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.463 17.845 19.292 1.00 0.00 H new ATOM 0 HG SER S 7 35.606 16.436 21.146 1.00 0.00 H new ATOM 86 N LEU S 8 33.649 14.675 16.619 1.00 0.00 N ATOM 87 CA LEU S 8 34.064 13.507 15.768 1.00 0.00 C ATOM 88 C LEU S 8 34.911 14.030 14.619 1.00 0.00 C ATOM 89 O LEU S 8 34.918 15.209 14.331 1.00 0.00 O ATOM 90 CB LEU S 8 32.810 12.828 15.164 1.00 0.00 C ATOM 91 CG LEU S 8 31.549 13.172 15.939 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.415 12.243 15.494 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.822 12.962 17.421 1.00 0.00 C ATOM 0 H LEU S 8 32.664 14.936 16.576 1.00 0.00 H new ATOM 0 HA LEU S 8 34.618 12.792 16.376 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.694 13.139 14.126 1.00 0.00 H new ATOM 0 HB3 LEU S 8 32.949 11.747 15.159 1.00 0.00 H new ATOM 0 HG LEU S 8 31.262 14.207 15.754 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.508 12.486 16.047 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.235 12.374 14.427 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.694 11.208 15.691 1.00 0.00 H new ATOM 0 HD21 LEU S 8 30.927 13.204 17.994 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.095 11.921 17.597 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.640 13.610 17.736 1.00 0.00 H new ATOM 105 N THR S 9 35.592 13.170 13.930 1.00 0.00 N ATOM 106 CA THR S 9 36.386 13.644 12.773 1.00 0.00 C ATOM 107 C THR S 9 35.407 13.935 11.633 1.00 0.00 C ATOM 108 O THR S 9 34.310 13.407 11.601 1.00 0.00 O ATOM 109 CB THR S 9 37.320 12.486 12.412 1.00 0.00 C ATOM 110 OG1 THR S 9 36.895 11.309 13.085 1.00 0.00 O ATOM 111 CG2 THR S 9 38.748 12.831 12.836 1.00 0.00 C ATOM 0 H THR S 9 35.634 12.168 14.114 1.00 0.00 H new ATOM 0 HA THR S 9 36.962 14.547 12.976 1.00 0.00 H new ATOM 0 HB THR S 9 37.293 12.318 11.335 1.00 0.00 H new ATOM 0 HG1 THR S 9 37.075 10.527 12.522 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.413 12.007 12.579 1.00 0.00 H new ATOM 0 HG22 THR S 9 39.073 13.734 12.319 1.00 0.00 H new ATOM 0 HG23 THR S 9 38.777 12.999 13.913 1.00 0.00 H new ATOM 119 N VAL S 10 35.769 14.769 10.706 1.00 0.00 N ATOM 120 CA VAL S 10 34.825 15.082 9.601 1.00 0.00 C ATOM 121 C VAL S 10 34.286 13.778 9.010 1.00 0.00 C ATOM 122 O VAL S 10 33.180 13.720 8.509 1.00 0.00 O ATOM 123 CB VAL S 10 35.653 15.867 8.577 1.00 0.00 C ATOM 124 CG1 VAL S 10 37.052 15.259 8.455 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.962 15.814 7.218 1.00 0.00 C ATOM 0 H VAL S 10 36.670 15.245 10.663 1.00 0.00 H new ATOM 0 HA VAL S 10 33.961 15.661 9.928 1.00 0.00 H new ATOM 0 HB VAL S 10 35.739 16.902 8.909 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.632 15.824 7.725 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.551 15.297 9.423 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.971 14.222 8.130 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.550 16.372 6.489 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.873 14.777 6.895 1.00 0.00 H new ATOM 0 HG23 VAL S 10 33.969 16.256 7.297 1.00 0.00 H new ATOM 135 N VAL S 11 35.052 12.727 9.086 1.00 0.00 N ATOM 136 CA VAL S 11 34.585 11.420 8.548 1.00 0.00 C ATOM 137 C VAL S 11 33.397 10.898 9.371 1.00 0.00 C ATOM 138 O VAL S 11 32.412 10.431 8.828 1.00 0.00 O ATOM 139 CB VAL S 11 35.792 10.490 8.688 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.335 9.029 8.656 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.763 10.742 7.532 1.00 0.00 C ATOM 0 H VAL S 11 35.985 12.717 9.499 1.00 0.00 H new ATOM 0 HA VAL S 11 34.241 11.493 7.516 1.00 0.00 H new ATOM 0 HB VAL S 11 36.288 10.689 9.638 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.201 8.375 8.756 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.644 8.846 9.479 1.00 0.00 H new ATOM 0 HG13 VAL S 11 34.834 8.825 7.710 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.624 10.081 7.629 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.260 10.546 6.585 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.097 11.779 7.557 1.00 0.00 H new ATOM 151 N GLN S 12 33.474 10.971 10.675 1.00 0.00 N ATOM 152 CA GLN S 12 32.328 10.464 11.499 1.00 0.00 C ATOM 153 C GLN S 12 31.147 11.419 11.383 1.00 0.00 C ATOM 154 O GLN S 12 30.026 11.000 11.191 1.00 0.00 O ATOM 155 CB GLN S 12 32.762 10.379 12.980 1.00 0.00 C ATOM 156 CG GLN S 12 34.272 10.523 13.152 1.00 0.00 C ATOM 157 CD GLN S 12 34.995 9.495 12.278 1.00 0.00 C ATOM 158 OE1 GLN S 12 35.924 9.828 11.569 1.00 0.00 O ATOM 159 NE2 GLN S 12 34.604 8.250 12.299 1.00 0.00 N ATOM 0 H GLN S 12 34.262 11.351 11.199 1.00 0.00 H new ATOM 0 HA GLN S 12 32.036 9.478 11.138 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.258 11.160 13.549 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.441 9.424 13.396 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.584 11.531 12.877 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.543 10.379 14.198 1.00 0.00 H new ATOM 0 HE21 GLN S 12 33.824 7.970 12.894 1.00 0.00 H new ATOM 0 HE22 GLN S 12 35.078 7.557 11.720 1.00 0.00 H new ATOM 168 N LEU S 13 31.379 12.701 11.478 1.00 0.00 N ATOM 169 CA LEU S 13 30.235 13.647 11.368 1.00 0.00 C ATOM 170 C LEU S 13 29.517 13.388 10.043 1.00 0.00 C ATOM 171 O LEU S 13 28.299 13.319 9.978 1.00 0.00 O ATOM 172 CB LEU S 13 30.861 15.048 11.378 1.00 0.00 C ATOM 173 CG LEU S 13 31.367 15.405 12.777 1.00 0.00 C ATOM 174 CD1 LEU S 13 32.893 15.426 12.767 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.861 16.797 13.163 1.00 0.00 C ATOM 0 H LEU S 13 32.294 13.127 11.624 1.00 0.00 H new ATOM 0 HA LEU S 13 29.510 13.536 12.174 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.686 15.088 10.666 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.124 15.783 11.054 1.00 0.00 H new ATOM 0 HG LEU S 13 31.005 14.667 13.493 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.260 15.680 13.761 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.269 14.443 12.482 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.242 16.170 12.051 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.221 17.052 14.160 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.230 17.530 12.446 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.771 16.802 13.159 1.00 0.00 H new ATOM 187 N LYS S 14 30.266 13.213 8.988 1.00 0.00 N ATOM 188 CA LYS S 14 29.635 12.932 7.672 1.00 0.00 C ATOM 189 C LYS S 14 28.985 11.545 7.689 1.00 0.00 C ATOM 190 O LYS S 14 27.981 11.320 7.047 1.00 0.00 O ATOM 191 CB LYS S 14 30.777 12.977 6.657 1.00 0.00 C ATOM 192 CG LYS S 14 30.361 13.830 5.457 1.00 0.00 C ATOM 193 CD LYS S 14 31.290 13.538 4.277 1.00 0.00 C ATOM 194 CE LYS S 14 32.661 14.164 4.540 1.00 0.00 C ATOM 195 NZ LYS S 14 33.539 13.022 4.918 1.00 0.00 N ATOM 0 H LYS S 14 31.285 13.253 8.983 1.00 0.00 H new ATOM 0 HA LYS S 14 28.853 13.651 7.429 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.672 13.393 7.119 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.027 11.968 6.330 1.00 0.00 H new ATOM 0 HG2 LYS S 14 29.329 13.613 5.183 1.00 0.00 H new ATOM 0 HG3 LYS S 14 30.406 14.888 5.716 1.00 0.00 H new ATOM 0 HD2 LYS S 14 31.391 12.462 4.137 1.00 0.00 H new ATOM 0 HD3 LYS S 14 30.865 13.940 3.357 1.00 0.00 H new ATOM 0 HE2 LYS S 14 33.038 14.676 3.654 1.00 0.00 H new ATOM 0 HE3 LYS S 14 32.610 14.904 5.338 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 34.519 13.355 5.015 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 33.218 12.622 5.823 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 33.493 12.290 4.180 1.00 0.00 H new ATOM 209 N ASP S 15 29.547 10.607 8.410 1.00 0.00 N ATOM 210 CA ASP S 15 28.939 9.242 8.439 1.00 0.00 C ATOM 211 C ASP S 15 27.575 9.274 9.142 1.00 0.00 C ATOM 212 O ASP S 15 26.588 8.791 8.617 1.00 0.00 O ATOM 213 CB ASP S 15 29.930 8.384 9.228 1.00 0.00 C ATOM 214 CG ASP S 15 30.385 7.207 8.362 1.00 0.00 C ATOM 215 OD1 ASP S 15 30.635 7.424 7.188 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.475 6.111 8.888 1.00 0.00 O ATOM 0 H ASP S 15 30.389 10.725 8.973 1.00 0.00 H new ATOM 0 HA ASP S 15 28.765 8.850 7.437 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.790 8.984 9.527 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.463 8.018 10.143 1.00 0.00 H new ATOM 221 N LEU S 16 27.495 9.846 10.317 1.00 0.00 N ATOM 222 CA LEU S 16 26.172 9.894 11.005 1.00 0.00 C ATOM 223 C LEU S 16 25.194 10.728 10.179 1.00 0.00 C ATOM 224 O LEU S 16 24.054 10.355 9.984 1.00 0.00 O ATOM 225 CB LEU S 16 26.363 10.543 12.395 1.00 0.00 C ATOM 226 CG LEU S 16 27.572 11.482 12.465 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.158 12.771 13.163 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.685 10.811 13.279 1.00 0.00 C ATOM 0 H LEU S 16 28.272 10.274 10.820 1.00 0.00 H new ATOM 0 HA LEU S 16 25.772 8.886 11.116 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.463 11.101 12.655 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.478 9.758 13.142 1.00 0.00 H new ATOM 0 HG LEU S 16 27.929 11.700 11.459 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.012 13.446 13.218 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.355 13.247 12.601 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.810 12.544 14.171 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.548 11.475 13.332 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.324 10.604 14.286 1.00 0.00 H new ATOM 0 HD23 LEU S 16 28.975 9.877 12.798 1.00 0.00 H new ATOM 240 N LEU S 17 25.627 11.854 9.687 1.00 0.00 N ATOM 241 CA LEU S 17 24.718 12.709 8.880 1.00 0.00 C ATOM 242 C LEU S 17 24.397 12.043 7.542 1.00 0.00 C ATOM 243 O LEU S 17 23.296 12.159 7.039 1.00 0.00 O ATOM 244 CB LEU S 17 25.492 14.014 8.734 1.00 0.00 C ATOM 245 CG LEU S 17 25.206 14.894 9.951 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.574 16.325 9.626 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.727 14.861 10.349 1.00 0.00 C ATOM 0 H LEU S 17 26.572 12.218 9.810 1.00 0.00 H new ATOM 0 HA LEU S 17 23.743 12.875 9.339 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.560 13.813 8.656 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.197 14.528 7.819 1.00 0.00 H new ATOM 0 HG LEU S 17 25.798 14.508 10.781 1.00 0.00 H new ATOM 0 HD11 LEU S 17 25.372 16.958 10.490 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.633 16.380 9.375 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.982 16.669 8.778 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.570 15.500 11.218 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.119 15.221 9.519 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.439 13.839 10.594 1.00 0.00 H new ATOM 259 N THR S 18 25.317 11.318 6.974 1.00 0.00 N ATOM 260 CA THR S 18 24.999 10.629 5.695 1.00 0.00 C ATOM 261 C THR S 18 23.895 9.605 5.960 1.00 0.00 C ATOM 262 O THR S 18 22.925 9.518 5.233 1.00 0.00 O ATOM 263 CB THR S 18 26.293 9.937 5.261 1.00 0.00 C ATOM 264 OG1 THR S 18 26.923 9.355 6.391 1.00 0.00 O ATOM 265 CG2 THR S 18 27.233 10.959 4.619 1.00 0.00 C ATOM 0 H THR S 18 26.261 11.174 7.333 1.00 0.00 H new ATOM 0 HA THR S 18 24.650 11.311 4.919 1.00 0.00 H new ATOM 0 HB THR S 18 26.059 9.157 4.536 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.532 10.006 6.798 1.00 0.00 H new ATOM 0 HG21 THR S 18 28.154 10.463 4.311 1.00 0.00 H new ATOM 0 HG22 THR S 18 26.750 11.401 3.748 1.00 0.00 H new ATOM 0 HG23 THR S 18 27.466 11.742 5.340 1.00 0.00 H new ATOM 273 N LYS S 19 24.028 8.839 7.014 1.00 0.00 N ATOM 274 CA LYS S 19 22.974 7.834 7.339 1.00 0.00 C ATOM 275 C LYS S 19 21.780 8.527 8.014 1.00 0.00 C ATOM 276 O LYS S 19 20.721 7.950 8.168 1.00 0.00 O ATOM 277 CB LYS S 19 23.644 6.833 8.288 1.00 0.00 C ATOM 278 CG LYS S 19 23.762 7.432 9.692 1.00 0.00 C ATOM 279 CD LYS S 19 22.992 6.560 10.685 1.00 0.00 C ATOM 280 CE LYS S 19 23.751 5.251 10.912 1.00 0.00 C ATOM 281 NZ LYS S 19 23.417 4.850 12.306 1.00 0.00 N ATOM 0 H LYS S 19 24.817 8.867 7.660 1.00 0.00 H new ATOM 0 HA LYS S 19 22.587 7.335 6.451 1.00 0.00 H new ATOM 0 HB2 LYS S 19 23.063 5.912 8.326 1.00 0.00 H new ATOM 0 HB3 LYS S 19 24.633 6.571 7.912 1.00 0.00 H new ATOM 0 HG2 LYS S 19 24.810 7.496 9.985 1.00 0.00 H new ATOM 0 HG3 LYS S 19 23.366 8.447 9.700 1.00 0.00 H new ATOM 0 HD2 LYS S 19 22.868 7.089 11.630 1.00 0.00 H new ATOM 0 HD3 LYS S 19 21.993 6.352 10.303 1.00 0.00 H new ATOM 0 HE2 LYS S 19 23.444 4.488 10.197 1.00 0.00 H new ATOM 0 HE3 LYS S 19 24.825 5.391 10.788 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 23.901 3.959 12.536 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 23.727 5.593 12.965 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 22.389 4.718 12.392 1.00 0.00 H new ATOM 295 N ARG S 20 21.945 9.762 8.416 1.00 0.00 N ATOM 296 CA ARG S 20 20.823 10.496 9.080 1.00 0.00 C ATOM 297 C ARG S 20 19.943 11.169 8.026 1.00 0.00 C ATOM 298 O ARG S 20 19.028 11.902 8.344 1.00 0.00 O ATOM 299 CB ARG S 20 21.508 11.565 9.937 1.00 0.00 C ATOM 300 CG ARG S 20 21.472 11.159 11.411 1.00 0.00 C ATOM 301 CD ARG S 20 22.087 12.276 12.262 1.00 0.00 C ATOM 302 NE ARG S 20 21.898 11.834 13.671 1.00 0.00 N ATOM 303 CZ ARG S 20 21.155 12.537 14.481 1.00 0.00 C ATOM 304 NH1 ARG S 20 20.027 12.050 14.920 1.00 0.00 N ATOM 305 NH2 ARG S 20 21.540 13.727 14.851 1.00 0.00 N ATOM 0 H ARG S 20 22.809 10.295 8.313 1.00 0.00 H new ATOM 0 HA ARG S 20 20.187 9.833 9.667 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.540 11.696 9.613 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.008 12.524 9.804 1.00 0.00 H new ATOM 0 HG2 ARG S 20 20.444 10.973 11.723 1.00 0.00 H new ATOM 0 HG3 ARG S 20 22.023 10.230 11.557 1.00 0.00 H new ATOM 0 HD2 ARG S 20 23.143 12.414 12.030 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.593 13.230 12.078 1.00 0.00 H new ATOM 0 HE ARG S 20 22.349 10.982 14.003 1.00 0.00 H new ATOM 0 HH11 ARG S 20 19.726 11.120 14.630 1.00 0.00 H new ATOM 0 HH12 ARG S 20 19.446 12.600 15.553 1.00 0.00 H new ATOM 0 HH21 ARG S 20 22.422 14.108 14.507 1.00 0.00 H new ATOM 0 HH22 ARG S 20 20.959 14.277 15.484 1.00 0.00 H new ATOM 319 N ASN S 21 20.228 10.949 6.770 1.00 0.00 N ATOM 320 CA ASN S 21 19.426 11.601 5.702 1.00 0.00 C ATOM 321 C ASN S 21 19.732 13.093 5.722 1.00 0.00 C ATOM 322 O ASN S 21 19.001 13.907 5.195 1.00 0.00 O ATOM 323 CB ASN S 21 17.962 11.338 6.065 1.00 0.00 C ATOM 324 CG ASN S 21 17.264 10.641 4.896 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.754 10.656 3.784 1.00 0.00 O ATOM 326 ND2 ASN S 21 16.132 10.024 5.101 1.00 0.00 N ATOM 0 H ASN S 21 20.982 10.346 6.441 1.00 0.00 H new ATOM 0 HA ASN S 21 19.648 11.221 4.705 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.904 10.718 6.959 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.459 12.277 6.295 1.00 0.00 H new ATOM 0 HD21 ASN S 21 15.660 9.555 4.328 1.00 0.00 H new ATOM 0 HD22 ASN S 21 15.720 10.011 6.034 1.00 0.00 H new ATOM 333 N LEU S 22 20.823 13.446 6.343 1.00 0.00 N ATOM 334 CA LEU S 22 21.215 14.872 6.430 1.00 0.00 C ATOM 335 C LEU S 22 22.731 14.972 6.491 1.00 0.00 C ATOM 336 O LEU S 22 23.329 14.520 7.434 1.00 0.00 O ATOM 337 CB LEU S 22 20.614 15.362 7.751 1.00 0.00 C ATOM 338 CG LEU S 22 21.011 16.825 8.037 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.222 16.845 8.975 1.00 0.00 C ATOM 340 CD2 LEU S 22 21.362 17.565 6.738 1.00 0.00 C ATOM 0 H LEU S 22 21.464 12.796 6.798 1.00 0.00 H new ATOM 0 HA LEU S 22 20.871 15.456 5.576 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.528 15.278 7.712 1.00 0.00 H new ATOM 0 HB3 LEU S 22 20.954 14.724 8.567 1.00 0.00 H new ATOM 0 HG LEU S 22 20.164 17.329 8.503 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.506 17.877 9.180 1.00 0.00 H new ATOM 0 HD12 LEU S 22 21.966 16.346 9.910 1.00 0.00 H new ATOM 0 HD13 LEU S 22 23.056 16.326 8.503 1.00 0.00 H new ATOM 0 HD21 LEU S 22 21.638 18.594 6.969 1.00 0.00 H new ATOM 0 HD22 LEU S 22 22.199 17.066 6.249 1.00 0.00 H new ATOM 0 HD23 LEU S 22 20.499 17.561 6.073 1.00 0.00 H new ATOM 352 N SER S 23 23.361 15.540 5.502 1.00 0.00 N ATOM 353 CA SER S 23 24.832 15.638 5.542 1.00 0.00 C ATOM 354 C SER S 23 25.277 16.670 6.571 1.00 0.00 C ATOM 355 O SER S 23 24.501 17.126 7.380 1.00 0.00 O ATOM 356 CB SER S 23 25.248 16.081 4.154 1.00 0.00 C ATOM 357 OG SER S 23 24.208 15.784 3.230 1.00 0.00 O ATOM 0 H SER S 23 22.917 15.937 4.674 1.00 0.00 H new ATOM 0 HA SER S 23 25.285 14.688 5.824 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.458 17.151 4.150 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.167 15.574 3.859 1.00 0.00 H new ATOM 0 HG SER S 23 24.476 16.072 2.332 1.00 0.00 H new ATOM 363 N VAL S 24 26.526 17.039 6.542 1.00 0.00 N ATOM 364 CA VAL S 24 27.033 18.038 7.526 1.00 0.00 C ATOM 365 C VAL S 24 27.359 19.368 6.848 1.00 0.00 C ATOM 366 O VAL S 24 27.598 19.437 5.660 1.00 0.00 O ATOM 367 CB VAL S 24 28.310 17.441 8.140 1.00 0.00 C ATOM 368 CG1 VAL S 24 28.144 17.344 9.653 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.588 16.037 7.587 1.00 0.00 C ATOM 0 H VAL S 24 27.220 16.692 5.879 1.00 0.00 H new ATOM 0 HA VAL S 24 26.276 18.240 8.284 1.00 0.00 H new ATOM 0 HB VAL S 24 29.146 18.092 7.884 1.00 0.00 H new ATOM 0 HG11 VAL S 24 29.048 16.921 10.092 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.972 18.338 10.065 1.00 0.00 H new ATOM 0 HG13 VAL S 24 27.294 16.703 9.885 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.497 15.641 8.040 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.750 15.381 7.822 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.715 16.090 6.506 1.00 0.00 H new ATOM 379 N GLY S 25 27.369 20.422 7.615 1.00 0.00 N ATOM 380 CA GLY S 25 27.680 21.770 7.058 1.00 0.00 C ATOM 381 C GLY S 25 28.850 21.680 6.078 1.00 0.00 C ATOM 382 O GLY S 25 28.684 21.344 4.921 1.00 0.00 O ATOM 0 H GLY S 25 27.173 20.408 8.616 1.00 0.00 H new ATOM 0 HA2 GLY S 25 26.803 22.174 6.552 1.00 0.00 H new ATOM 0 HA3 GLY S 25 27.926 22.458 7.867 1.00 0.00 H new ATOM 386 N GLY S 26 30.029 21.995 6.529 1.00 0.00 N ATOM 387 CA GLY S 26 31.213 21.943 5.622 1.00 0.00 C ATOM 388 C GLY S 26 32.488 21.662 6.427 1.00 0.00 C ATOM 389 O GLY S 26 32.895 20.527 6.580 1.00 0.00 O ATOM 0 H GLY S 26 30.227 22.287 7.486 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.070 21.166 4.871 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.313 22.888 5.088 1.00 0.00 H new ATOM 393 N LEU S 27 33.132 22.685 6.926 1.00 0.00 N ATOM 394 CA LEU S 27 34.393 22.465 7.700 1.00 0.00 C ATOM 395 C LEU S 27 34.125 21.632 8.958 1.00 0.00 C ATOM 396 O LEU S 27 32.997 21.317 9.284 1.00 0.00 O ATOM 397 CB LEU S 27 34.908 23.859 8.073 1.00 0.00 C ATOM 398 CG LEU S 27 33.752 24.734 8.554 1.00 0.00 C ATOM 399 CD1 LEU S 27 34.128 25.398 9.880 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.468 25.812 7.507 1.00 0.00 C ATOM 0 H LEU S 27 32.843 23.659 6.833 1.00 0.00 H new ATOM 0 HA LEU S 27 35.126 21.913 7.112 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.664 23.779 8.855 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.389 24.320 7.211 1.00 0.00 H new ATOM 0 HG LEU S 27 32.864 24.119 8.698 1.00 0.00 H new ATOM 0 HD11 LEU S 27 33.302 26.022 10.222 1.00 0.00 H new ATOM 0 HD12 LEU S 27 34.335 24.630 10.625 1.00 0.00 H new ATOM 0 HD13 LEU S 27 35.015 26.016 9.739 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.643 26.440 7.845 1.00 0.00 H new ATOM 0 HD22 LEU S 27 34.358 26.426 7.367 1.00 0.00 H new ATOM 0 HD23 LEU S 27 33.200 25.340 6.562 1.00 0.00 H new ATOM 412 N LYS S 28 35.166 21.261 9.657 1.00 0.00 N ATOM 413 CA LYS S 28 34.995 20.432 10.886 1.00 0.00 C ATOM 414 C LYS S 28 34.041 21.101 11.878 1.00 0.00 C ATOM 415 O LYS S 28 33.150 20.467 12.408 1.00 0.00 O ATOM 416 CB LYS S 28 36.396 20.332 11.489 1.00 0.00 C ATOM 417 CG LYS S 28 37.094 19.073 10.971 1.00 0.00 C ATOM 418 CD LYS S 28 36.271 17.833 11.332 1.00 0.00 C ATOM 419 CE LYS S 28 35.798 17.922 12.787 1.00 0.00 C ATOM 420 NZ LYS S 28 37.039 18.136 13.585 1.00 0.00 N ATOM 0 H LYS S 28 36.131 21.498 9.428 1.00 0.00 H new ATOM 0 HA LYS S 28 34.566 19.457 10.655 1.00 0.00 H new ATOM 0 HB2 LYS S 28 36.978 21.216 11.228 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.333 20.302 12.577 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.219 19.135 9.890 1.00 0.00 H new ATOM 0 HG3 LYS S 28 38.092 18.996 11.403 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.412 17.750 10.666 1.00 0.00 H new ATOM 0 HD3 LYS S 28 36.871 16.934 11.191 1.00 0.00 H new ATOM 0 HE2 LYS S 28 35.095 18.743 12.924 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.286 17.010 13.092 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 36.967 17.619 14.484 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 37.860 17.788 13.050 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 37.157 19.151 13.778 1.00 0.00 H new ATOM 434 N ASN S 29 34.213 22.367 12.144 1.00 0.00 N ATOM 435 CA ASN S 29 33.299 23.035 13.113 1.00 0.00 C ATOM 436 C ASN S 29 31.882 23.077 12.549 1.00 0.00 C ATOM 437 O ASN S 29 30.930 22.791 13.241 1.00 0.00 O ATOM 438 CB ASN S 29 33.840 24.447 13.313 1.00 0.00 C ATOM 439 CG ASN S 29 35.365 24.405 13.424 1.00 0.00 C ATOM 440 OD1 ASN S 29 36.031 25.386 13.156 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.951 23.305 13.810 1.00 0.00 N ATOM 0 H ASN S 29 34.936 22.961 11.739 1.00 0.00 H new ATOM 0 HA ASN S 29 33.257 22.497 14.060 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.544 25.082 12.478 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.412 24.886 14.214 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.967 23.269 13.887 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.393 22.482 14.035 1.00 0.00 H new ATOM 448 N GLU S 30 31.726 23.411 11.297 1.00 0.00 N ATOM 449 CA GLU S 30 30.351 23.434 10.727 1.00 0.00 C ATOM 450 C GLU S 30 29.729 22.059 10.933 1.00 0.00 C ATOM 451 O GLU S 30 28.558 21.930 11.228 1.00 0.00 O ATOM 452 CB GLU S 30 30.517 23.738 9.239 1.00 0.00 C ATOM 453 CG GLU S 30 30.845 25.221 9.056 1.00 0.00 C ATOM 454 CD GLU S 30 29.716 26.070 9.646 1.00 0.00 C ATOM 455 OE1 GLU S 30 29.770 26.347 10.833 1.00 0.00 O ATOM 456 OE2 GLU S 30 28.819 26.428 8.902 1.00 0.00 O ATOM 0 H GLU S 30 32.477 23.665 10.655 1.00 0.00 H new ATOM 0 HA GLU S 30 29.707 24.177 11.198 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.313 23.124 8.818 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.603 23.488 8.701 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.788 25.459 9.547 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.971 25.449 7.997 1.00 0.00 H new ATOM 463 N LEU S 31 30.522 21.026 10.811 1.00 0.00 N ATOM 464 CA LEU S 31 29.998 19.662 11.031 1.00 0.00 C ATOM 465 C LEU S 31 29.628 19.516 12.502 1.00 0.00 C ATOM 466 O LEU S 31 28.554 19.078 12.847 1.00 0.00 O ATOM 467 CB LEU S 31 31.180 18.745 10.701 1.00 0.00 C ATOM 468 CG LEU S 31 31.487 18.702 9.192 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.173 17.301 8.659 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.667 19.749 8.417 1.00 0.00 C ATOM 0 H LEU S 31 31.511 21.077 10.568 1.00 0.00 H new ATOM 0 HA LEU S 31 29.117 19.434 10.431 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.064 19.088 11.239 1.00 0.00 H new ATOM 0 HB3 LEU S 31 30.964 17.737 11.054 1.00 0.00 H new ATOM 0 HG LEU S 31 32.542 18.935 9.048 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.387 17.261 7.591 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.788 16.567 9.180 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.120 17.076 8.826 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.910 19.689 7.356 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.604 19.555 8.557 1.00 0.00 H new ATOM 0 HD23 LEU S 31 30.906 20.746 8.788 1.00 0.00 H new ATOM 482 N VAL S 32 30.515 19.908 13.368 1.00 0.00 N ATOM 483 CA VAL S 32 30.236 19.815 14.824 1.00 0.00 C ATOM 484 C VAL S 32 28.957 20.600 15.149 1.00 0.00 C ATOM 485 O VAL S 32 28.083 20.133 15.862 1.00 0.00 O ATOM 486 CB VAL S 32 31.505 20.424 15.464 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.188 21.669 16.309 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.181 19.370 16.343 1.00 0.00 C ATOM 0 H VAL S 32 31.429 20.292 13.128 1.00 0.00 H new ATOM 0 HA VAL S 32 30.053 18.806 15.194 1.00 0.00 H new ATOM 0 HB VAL S 32 32.169 20.734 14.657 1.00 0.00 H new ATOM 0 HG11 VAL S 32 32.110 22.062 16.738 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.729 22.430 15.678 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.501 21.399 17.111 1.00 0.00 H new ATOM 0 HG21 VAL S 32 33.077 19.795 16.797 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.492 19.054 17.127 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.456 18.510 15.733 1.00 0.00 H new ATOM 498 N GLN S 33 28.839 21.780 14.614 1.00 0.00 N ATOM 499 CA GLN S 33 27.627 22.601 14.869 1.00 0.00 C ATOM 500 C GLN S 33 26.398 21.952 14.230 1.00 0.00 C ATOM 501 O GLN S 33 25.315 22.007 14.769 1.00 0.00 O ATOM 502 CB GLN S 33 27.920 23.954 14.218 1.00 0.00 C ATOM 503 CG GLN S 33 29.061 24.644 14.968 1.00 0.00 C ATOM 504 CD GLN S 33 29.038 26.143 14.667 1.00 0.00 C ATOM 505 OE1 GLN S 33 29.833 26.630 13.888 1.00 0.00 O ATOM 506 NE2 GLN S 33 28.155 26.901 15.257 1.00 0.00 N ATOM 0 H GLN S 33 29.535 22.214 14.007 1.00 0.00 H new ATOM 0 HA GLN S 33 27.413 22.698 15.933 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.190 23.815 13.171 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.028 24.580 14.237 1.00 0.00 H new ATOM 0 HG2 GLN S 33 28.959 24.476 16.040 1.00 0.00 H new ATOM 0 HG3 GLN S 33 30.018 24.217 14.668 1.00 0.00 H new ATOM 0 HE21 GLN S 33 27.487 26.492 15.911 1.00 0.00 H new ATOM 0 HE22 GLN S 33 28.132 27.902 15.064 1.00 0.00 H new ATOM 515 N ARG S 34 26.546 21.344 13.082 1.00 0.00 N ATOM 516 CA ARG S 34 25.358 20.716 12.437 1.00 0.00 C ATOM 517 C ARG S 34 24.861 19.520 13.259 1.00 0.00 C ATOM 518 O ARG S 34 23.678 19.363 13.462 1.00 0.00 O ATOM 519 CB ARG S 34 25.809 20.253 11.047 1.00 0.00 C ATOM 520 CG ARG S 34 24.724 19.340 10.467 1.00 0.00 C ATOM 521 CD ARG S 34 24.522 19.625 8.975 1.00 0.00 C ATOM 522 NE ARG S 34 23.676 20.849 8.928 1.00 0.00 N ATOM 523 CZ ARG S 34 24.236 22.028 8.901 1.00 0.00 C ATOM 524 NH1 ARG S 34 24.127 22.826 9.928 1.00 0.00 N ATOM 525 NH2 ARG S 34 24.903 22.411 7.847 1.00 0.00 N ATOM 0 H ARG S 34 27.424 21.256 12.571 1.00 0.00 H new ATOM 0 HA ARG S 34 24.533 21.426 12.371 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.971 21.111 10.395 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.758 19.720 11.114 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.005 18.296 10.609 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.787 19.494 11.002 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.475 19.784 8.471 1.00 0.00 H new ATOM 0 HD3 ARG S 34 24.034 18.788 8.476 1.00 0.00 H new ATOM 0 HE ARG S 34 22.659 20.767 8.917 1.00 0.00 H new ATOM 0 HH11 ARG S 34 23.604 22.528 10.752 1.00 0.00 H new ATOM 0 HH12 ARG S 34 24.565 23.747 9.907 1.00 0.00 H new ATOM 0 HH21 ARG S 34 24.987 21.789 7.043 1.00 0.00 H new ATOM 0 HH22 ARG S 34 25.340 23.332 7.827 1.00 0.00 H new ATOM 539 N LEU S 35 25.741 18.674 13.733 1.00 0.00 N ATOM 540 CA LEU S 35 25.262 17.502 14.530 1.00 0.00 C ATOM 541 C LEU S 35 24.700 17.967 15.868 1.00 0.00 C ATOM 542 O LEU S 35 23.637 17.554 16.281 1.00 0.00 O ATOM 543 CB LEU S 35 26.472 16.608 14.808 1.00 0.00 C ATOM 544 CG LEU S 35 27.310 16.398 13.556 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.499 15.498 13.885 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.460 15.728 12.498 1.00 0.00 C ATOM 0 H LEU S 35 26.751 18.740 13.607 1.00 0.00 H new ATOM 0 HA LEU S 35 24.484 16.974 13.978 1.00 0.00 H new ATOM 0 HB2 LEU S 35 27.087 17.058 15.587 1.00 0.00 H new ATOM 0 HB3 LEU S 35 26.134 15.643 15.187 1.00 0.00 H new ATOM 0 HG LEU S 35 27.669 17.360 13.191 1.00 0.00 H new ATOM 0 HD11 LEU S 35 29.100 15.347 12.988 1.00 0.00 H new ATOM 0 HD12 LEU S 35 29.109 15.969 14.656 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.138 14.535 14.246 1.00 0.00 H new ATOM 0 HD21 LEU S 35 27.054 15.574 11.597 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.108 14.765 12.869 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.604 16.361 12.264 1.00 0.00 H new ATOM 558 N ILE S 36 25.415 18.812 16.561 1.00 0.00 N ATOM 559 CA ILE S 36 24.915 19.279 17.882 1.00 0.00 C ATOM 560 C ILE S 36 23.699 20.188 17.689 1.00 0.00 C ATOM 561 O ILE S 36 22.738 20.114 18.428 1.00 0.00 O ATOM 562 CB ILE S 36 26.092 20.030 18.506 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.183 19.023 18.883 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.632 20.762 19.767 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.521 19.467 18.294 1.00 0.00 C ATOM 0 H ILE S 36 26.315 19.195 16.272 1.00 0.00 H new ATOM 0 HA ILE S 36 24.585 18.462 18.524 1.00 0.00 H new ATOM 0 HB ILE S 36 26.479 20.754 17.789 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.260 18.945 19.967 1.00 0.00 H new ATOM 0 HG13 ILE S 36 26.922 18.033 18.510 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.475 21.295 20.206 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.848 21.474 19.509 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.245 20.040 20.486 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.294 18.748 18.565 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.440 19.522 17.208 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.784 20.448 18.688 1.00 0.00 H new ATOM 577 N LYS S 37 23.719 21.027 16.691 1.00 0.00 N ATOM 578 CA LYS S 37 22.547 21.916 16.447 1.00 0.00 C ATOM 579 C LYS S 37 21.371 21.078 15.934 1.00 0.00 C ATOM 580 O LYS S 37 20.237 21.272 16.329 1.00 0.00 O ATOM 581 CB LYS S 37 23.006 22.909 15.377 1.00 0.00 C ATOM 582 CG LYS S 37 21.879 23.897 15.074 1.00 0.00 C ATOM 583 CD LYS S 37 21.895 24.251 13.585 1.00 0.00 C ATOM 584 CE LYS S 37 22.400 25.685 13.405 1.00 0.00 C ATOM 585 NZ LYS S 37 23.700 25.548 12.690 1.00 0.00 N ATOM 0 H LYS S 37 24.493 21.136 16.035 1.00 0.00 H new ATOM 0 HA LYS S 37 22.216 22.429 17.350 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.891 23.445 15.720 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.289 22.376 14.469 1.00 0.00 H new ATOM 0 HG2 LYS S 37 20.917 23.462 15.345 1.00 0.00 H new ATOM 0 HG3 LYS S 37 22.001 24.799 15.674 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.537 23.557 13.043 1.00 0.00 H new ATOM 0 HD3 LYS S 37 20.894 24.152 13.166 1.00 0.00 H new ATOM 0 HE2 LYS S 37 21.694 26.283 12.829 1.00 0.00 H new ATOM 0 HE3 LYS S 37 22.529 26.182 14.367 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 24.109 26.491 12.530 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 24.354 24.980 13.265 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 23.545 25.078 11.775 1.00 0.00 H new ATOM 599 N ASP S 38 21.639 20.143 15.062 1.00 0.00 N ATOM 600 CA ASP S 38 20.545 19.283 14.525 1.00 0.00 C ATOM 601 C ASP S 38 20.060 18.315 15.608 1.00 0.00 C ATOM 602 O ASP S 38 18.885 18.032 15.722 1.00 0.00 O ATOM 603 CB ASP S 38 21.178 18.511 13.365 1.00 0.00 C ATOM 604 CG ASP S 38 21.447 19.466 12.200 1.00 0.00 C ATOM 605 OD1 ASP S 38 21.689 20.633 12.461 1.00 0.00 O ATOM 606 OD2 ASP S 38 21.405 19.015 11.067 1.00 0.00 O ATOM 0 H ASP S 38 22.569 19.938 14.698 1.00 0.00 H new ATOM 0 HA ASP S 38 19.682 19.865 14.203 1.00 0.00 H new ATOM 0 HB2 ASP S 38 22.109 18.046 13.689 1.00 0.00 H new ATOM 0 HB3 ASP S 38 20.515 17.708 13.044 1.00 0.00 H new ATOM 611 N ASP S 39 20.963 17.805 16.399 1.00 0.00 N ATOM 612 CA ASP S 39 20.563 16.851 17.473 1.00 0.00 C ATOM 613 C ASP S 39 19.862 17.596 18.614 1.00 0.00 C ATOM 614 O ASP S 39 18.831 17.174 19.100 1.00 0.00 O ATOM 615 CB ASP S 39 21.876 16.226 17.951 1.00 0.00 C ATOM 616 CG ASP S 39 21.671 15.581 19.324 1.00 0.00 C ATOM 617 OD1 ASP S 39 21.121 14.494 19.369 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.067 16.187 20.305 1.00 0.00 O ATOM 0 H ASP S 39 21.961 18.007 16.349 1.00 0.00 H new ATOM 0 HA ASP S 39 19.860 16.097 17.119 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.216 15.478 17.234 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.653 16.988 18.009 1.00 0.00 H new ATOM 623 N GLU S 40 20.410 18.698 19.048 1.00 0.00 N ATOM 624 CA GLU S 40 19.768 19.460 20.158 1.00 0.00 C ATOM 625 C GLU S 40 18.450 20.078 19.683 1.00 0.00 C ATOM 626 O GLU S 40 17.428 19.957 20.331 1.00 0.00 O ATOM 627 CB GLU S 40 20.770 20.555 20.524 1.00 0.00 C ATOM 628 CG GLU S 40 21.843 19.978 21.449 1.00 0.00 C ATOM 629 CD GLU S 40 21.537 20.375 22.894 1.00 0.00 C ATOM 630 OE1 GLU S 40 20.368 20.482 23.224 1.00 0.00 O ATOM 631 OE2 GLU S 40 22.478 20.566 23.647 1.00 0.00 O ATOM 0 H GLU S 40 21.272 19.103 18.684 1.00 0.00 H new ATOM 0 HA GLU S 40 19.533 18.823 21.011 1.00 0.00 H new ATOM 0 HB2 GLU S 40 21.231 20.957 19.622 1.00 0.00 H new ATOM 0 HB3 GLU S 40 20.257 21.382 21.016 1.00 0.00 H new ATOM 0 HG2 GLU S 40 21.872 18.892 21.357 1.00 0.00 H new ATOM 0 HG3 GLU S 40 22.826 20.349 21.159 1.00 0.00 H new ATOM 638 N GLU S 41 18.465 20.741 18.559 1.00 0.00 N ATOM 639 CA GLU S 41 17.212 21.370 18.047 1.00 0.00 C ATOM 640 C GLU S 41 16.541 20.455 17.019 1.00 0.00 C ATOM 641 O GLU S 41 17.137 19.522 16.521 1.00 0.00 O ATOM 642 CB GLU S 41 17.665 22.674 17.389 1.00 0.00 C ATOM 643 CG GLU S 41 16.732 23.809 17.814 1.00 0.00 C ATOM 644 CD GLU S 41 16.907 24.081 19.309 1.00 0.00 C ATOM 645 OE1 GLU S 41 18.039 24.252 19.732 1.00 0.00 O ATOM 646 OE2 GLU S 41 15.907 24.112 20.008 1.00 0.00 O ATOM 0 H GLU S 41 19.289 20.875 17.973 1.00 0.00 H new ATOM 0 HA GLU S 41 16.484 21.544 18.839 1.00 0.00 H new ATOM 0 HB2 GLU S 41 18.690 22.903 17.679 1.00 0.00 H new ATOM 0 HB3 GLU S 41 17.657 22.569 16.304 1.00 0.00 H new ATOM 0 HG2 GLU S 41 16.953 24.710 17.241 1.00 0.00 H new ATOM 0 HG3 GLU S 41 15.697 23.542 17.601 1.00 0.00 H new ATOM 653 N SER S 42 15.303 20.719 16.698 1.00 0.00 N ATOM 654 CA SER S 42 14.593 19.866 15.702 1.00 0.00 C ATOM 655 C SER S 42 13.191 20.420 15.434 1.00 0.00 C ATOM 656 O SER S 42 12.205 19.913 15.933 1.00 0.00 O ATOM 657 CB SER S 42 14.508 18.485 16.352 1.00 0.00 C ATOM 658 OG SER S 42 15.111 17.525 15.493 1.00 0.00 O ATOM 0 H SER S 42 14.753 21.488 17.082 1.00 0.00 H new ATOM 0 HA SER S 42 15.110 19.834 14.743 1.00 0.00 H new ATOM 0 HB2 SER S 42 15.012 18.493 17.318 1.00 0.00 H new ATOM 0 HB3 SER S 42 13.467 18.221 16.538 1.00 0.00 H new ATOM 0 HG SER S 42 16.063 17.734 15.386 1.00 0.00 H new ATOM 664 N LYS S 43 13.094 21.459 14.649 1.00 0.00 N ATOM 665 CA LYS S 43 11.755 22.046 14.350 1.00 0.00 C ATOM 666 C LYS S 43 11.109 21.313 13.170 1.00 0.00 C ATOM 667 O LYS S 43 9.929 21.449 12.914 1.00 0.00 O ATOM 668 CB LYS S 43 12.033 23.504 13.986 1.00 0.00 C ATOM 669 CG LYS S 43 11.481 24.418 15.081 1.00 0.00 C ATOM 670 CD LYS S 43 10.000 24.695 14.816 1.00 0.00 C ATOM 671 CE LYS S 43 9.548 25.897 15.647 1.00 0.00 C ATOM 672 NZ LYS S 43 8.071 25.957 15.465 1.00 0.00 N ATOM 0 H LYS S 43 13.883 21.927 14.202 1.00 0.00 H new ATOM 0 HA LYS S 43 11.069 21.960 15.193 1.00 0.00 H new ATOM 0 HB2 LYS S 43 13.105 23.663 13.871 1.00 0.00 H new ATOM 0 HB3 LYS S 43 11.571 23.745 13.029 1.00 0.00 H new ATOM 0 HG2 LYS S 43 11.605 23.950 16.057 1.00 0.00 H new ATOM 0 HG3 LYS S 43 12.039 25.354 15.103 1.00 0.00 H new ATOM 0 HD2 LYS S 43 9.840 24.892 13.756 1.00 0.00 H new ATOM 0 HD3 LYS S 43 9.404 23.819 15.071 1.00 0.00 H new ATOM 0 HE2 LYS S 43 9.812 25.772 16.697 1.00 0.00 H new ATOM 0 HE3 LYS S 43 10.026 26.815 15.305 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 7.687 26.758 16.006 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 7.850 26.083 14.456 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 7.643 25.072 15.805 1.00 0.00 H new ATOM 686 N GLY S 44 11.873 20.537 12.451 1.00 0.00 N ATOM 687 CA GLY S 44 11.304 19.798 11.290 1.00 0.00 C ATOM 688 C GLY S 44 10.058 19.029 11.735 1.00 0.00 C ATOM 689 O GLY S 44 8.975 19.573 11.808 1.00 0.00 O ATOM 0 H GLY S 44 12.867 20.383 12.618 1.00 0.00 H new ATOM 0 HA2 GLY S 44 11.048 20.495 10.492 1.00 0.00 H new ATOM 0 HA3 GLY S 44 12.045 19.108 10.886 1.00 0.00 H new TER 693 GLY S 44