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 Single : S 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= -0.695 USER MOD Single : S 5 TYR OH : rot 165:sc= 0 USER MOD Single : S 6 SER OG : rot 180:sc= 0 USER MOD Single : S 7 SER OG : rot 180:sc= -0.908 USER MOD Single : S 9 THR OG1 : rot 180:sc= -0.69 USER MOD Single : S 12 GLN : amide:sc= -7.13! C(o=-7.1!,f=-11!) USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 101:sc= 1.11 USER MOD Single : S 19 LYS NZ :NH3+ -166:sc= 0.78 (180deg=0.56) USER MOD Single : S 21 ASN : amide:sc= -0.299 K(o=-0.3,f=-3.3!) USER MOD Single : S 23 SER OG : rot 180:sc= 0.0704 USER MOD Single : S 28 LYS NZ :NH3+ 155:sc= 0.526 (180deg=-0.301!) USER MOD Single : S 29 ASN : amide:sc= -1.29! C(o=-1.3!,f=-5.5!) USER MOD Single : S 33 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.026) 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 29.431 9.157 30.984 1.00 0.00 N ATOM 2 CA GLY S 1 29.328 8.639 29.590 1.00 0.00 C ATOM 3 C GLY S 1 28.282 9.446 28.821 1.00 0.00 C ATOM 4 O GLY S 1 27.098 9.349 29.073 1.00 0.00 O ATOM 0 H1 GLY S 1 30.143 8.608 31.507 1.00 0.00 H new ATOM 0 H2 GLY S 1 29.713 10.158 30.963 1.00 0.00 H new ATOM 0 H3 GLY S 1 28.509 9.067 31.457 1.00 0.00 H new ATOM 0 HA2 GLY S 1 30.295 8.710 29.092 1.00 0.00 H new ATOM 0 HA3 GLY S 1 29.052 7.585 29.602 1.00 0.00 H new ATOM 10 N SER S 2 28.710 10.246 27.882 1.00 0.00 N ATOM 11 CA SER S 2 27.738 11.061 27.097 1.00 0.00 C ATOM 12 C SER S 2 28.467 11.835 25.994 1.00 0.00 C ATOM 13 O SER S 2 29.559 11.485 25.595 1.00 0.00 O ATOM 14 CB SER S 2 27.118 12.022 28.109 1.00 0.00 C ATOM 15 OG SER S 2 27.694 13.311 27.950 1.00 0.00 O ATOM 0 H SER S 2 29.689 10.371 27.625 1.00 0.00 H new ATOM 0 HA SER S 2 26.984 10.446 26.607 1.00 0.00 H new ATOM 0 HB2 SER S 2 26.039 12.073 27.964 1.00 0.00 H new ATOM 0 HB3 SER S 2 27.287 11.659 29.123 1.00 0.00 H new ATOM 0 HG SER S 2 27.296 13.929 28.598 1.00 0.00 H new ATOM 21 N ALA S 3 27.869 12.885 25.500 1.00 0.00 N ATOM 22 CA ALA S 3 28.529 13.680 24.425 1.00 0.00 C ATOM 23 C ALA S 3 28.709 12.825 23.167 1.00 0.00 C ATOM 24 O ALA S 3 29.156 11.697 23.229 1.00 0.00 O ATOM 25 CB ALA S 3 29.887 14.078 25.002 1.00 0.00 C ATOM 0 H ALA S 3 26.954 13.226 25.794 1.00 0.00 H new ATOM 0 HA ALA S 3 27.939 14.550 24.135 1.00 0.00 H new ATOM 0 HB1 ALA S 3 30.436 14.668 24.268 1.00 0.00 H new ATOM 0 HB2 ALA S 3 29.739 14.669 25.906 1.00 0.00 H new ATOM 0 HB3 ALA S 3 30.456 13.181 25.245 1.00 0.00 H new ATOM 31 N ASP S 4 28.365 13.356 22.025 1.00 0.00 N ATOM 32 CA ASP S 4 28.515 12.576 20.761 1.00 0.00 C ATOM 33 C ASP S 4 29.292 13.388 19.722 1.00 0.00 C ATOM 34 O ASP S 4 30.503 13.381 19.697 1.00 0.00 O ATOM 35 CB ASP S 4 27.092 12.286 20.255 1.00 0.00 C ATOM 36 CG ASP S 4 26.154 13.440 20.624 1.00 0.00 C ATOM 37 OD1 ASP S 4 25.878 13.598 21.802 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.728 14.143 19.724 1.00 0.00 O ATOM 0 H ASP S 4 27.986 14.296 21.912 1.00 0.00 H new ATOM 0 HA ASP S 4 29.068 11.653 20.933 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.104 12.149 19.174 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.726 11.356 20.691 1.00 0.00 H new ATOM 43 N TYR S 5 28.591 14.071 18.859 1.00 0.00 N ATOM 44 CA TYR S 5 29.259 14.872 17.786 1.00 0.00 C ATOM 45 C TYR S 5 30.360 15.758 18.355 1.00 0.00 C ATOM 46 O TYR S 5 31.298 16.088 17.654 1.00 0.00 O ATOM 47 CB TYR S 5 28.149 15.742 17.206 1.00 0.00 C ATOM 48 CG TYR S 5 26.945 14.885 16.935 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.096 13.668 16.264 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.679 15.304 17.359 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.978 12.865 16.013 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.559 14.502 17.109 1.00 0.00 C ATOM 53 CZ TYR S 5 24.709 13.282 16.436 1.00 0.00 C ATOM 54 OH TYR S 5 23.606 12.490 16.190 1.00 0.00 O ATOM 0 H TYR S 5 27.572 14.110 18.849 1.00 0.00 H new ATOM 0 HA TYR S 5 29.731 14.228 17.044 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.894 16.540 17.903 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.487 16.219 16.286 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.075 13.348 15.940 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.566 16.244 17.878 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.093 11.925 15.494 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.581 14.823 17.434 1.00 0.00 H new ATOM 0 HH TYR S 5 22.856 12.792 16.744 1.00 0.00 H new ATOM 64 N SER S 6 30.235 16.134 19.611 1.00 0.00 N ATOM 65 CA SER S 6 31.250 17.012 20.292 1.00 0.00 C ATOM 66 C SER S 6 32.472 17.275 19.408 1.00 0.00 C ATOM 67 O SER S 6 32.753 18.400 19.045 1.00 0.00 O ATOM 68 CB SER S 6 31.658 16.236 21.543 1.00 0.00 C ATOM 69 OG SER S 6 31.581 17.094 22.674 1.00 0.00 O ATOM 0 H SER S 6 29.453 15.862 20.207 1.00 0.00 H new ATOM 0 HA SER S 6 30.833 17.994 20.517 1.00 0.00 H new ATOM 0 HB2 SER S 6 31.004 15.375 21.680 1.00 0.00 H new ATOM 0 HB3 SER S 6 32.672 15.852 21.432 1.00 0.00 H new ATOM 0 HG SER S 6 31.841 16.599 23.479 1.00 0.00 H new ATOM 75 N SER S 7 33.198 16.250 19.051 1.00 0.00 N ATOM 76 CA SER S 7 34.389 16.463 18.184 1.00 0.00 C ATOM 77 C SER S 7 34.713 15.204 17.371 1.00 0.00 C ATOM 78 O SER S 7 35.834 14.736 17.370 1.00 0.00 O ATOM 79 CB SER S 7 35.527 16.779 19.152 1.00 0.00 C ATOM 80 OG SER S 7 35.063 17.684 20.144 1.00 0.00 O ATOM 0 H SER S 7 33.019 15.283 19.320 1.00 0.00 H new ATOM 0 HA SER S 7 34.224 17.261 17.461 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.887 15.863 19.620 1.00 0.00 H new ATOM 0 HB3 SER S 7 36.369 17.213 18.612 1.00 0.00 H new ATOM 0 HG SER S 7 35.791 17.887 20.767 1.00 0.00 H new ATOM 86 N LEU S 8 33.759 14.652 16.659 1.00 0.00 N ATOM 87 CA LEU S 8 34.089 13.432 15.844 1.00 0.00 C ATOM 88 C LEU S 8 34.974 13.848 14.674 1.00 0.00 C ATOM 89 O LEU S 8 35.148 15.019 14.408 1.00 0.00 O ATOM 90 CB LEU S 8 32.778 12.834 15.283 1.00 0.00 C ATOM 91 CG LEU S 8 31.562 13.260 16.095 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.361 12.396 15.704 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.864 13.061 17.579 1.00 0.00 C ATOM 0 H LEU S 8 32.794 14.978 16.604 1.00 0.00 H new ATOM 0 HA LEU S 8 34.602 12.697 16.464 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.650 13.149 14.247 1.00 0.00 H new ATOM 0 HB3 LEU S 8 32.848 11.746 15.279 1.00 0.00 H new ATOM 0 HG LEU S 8 31.335 14.308 15.898 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.490 12.700 16.284 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.152 12.523 14.642 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.585 11.349 15.907 1.00 0.00 H new ATOM 0 HD21 LEU S 8 30.999 13.363 18.170 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.083 12.010 17.768 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.725 13.668 17.860 1.00 0.00 H new ATOM 105 N THR S 9 35.506 12.910 13.947 1.00 0.00 N ATOM 106 CA THR S 9 36.336 13.295 12.774 1.00 0.00 C ATOM 107 C THR S 9 35.381 13.727 11.662 1.00 0.00 C ATOM 108 O THR S 9 34.324 13.154 11.487 1.00 0.00 O ATOM 109 CB THR S 9 37.130 12.043 12.383 1.00 0.00 C ATOM 110 OG1 THR S 9 37.703 12.233 11.097 1.00 0.00 O ATOM 111 CG2 THR S 9 36.202 10.832 12.355 1.00 0.00 C ATOM 0 H THR S 9 35.405 11.908 14.109 1.00 0.00 H new ATOM 0 HA THR S 9 37.025 14.116 12.975 1.00 0.00 H new ATOM 0 HB THR S 9 37.920 11.872 13.114 1.00 0.00 H new ATOM 0 HG1 THR S 9 38.213 11.435 10.845 1.00 0.00 H new ATOM 0 HG21 THR S 9 36.770 9.944 12.077 1.00 0.00 H new ATOM 0 HG22 THR S 9 35.763 10.687 13.342 1.00 0.00 H new ATOM 0 HG23 THR S 9 35.409 10.998 11.626 1.00 0.00 H new ATOM 119 N VAL S 10 35.714 14.749 10.932 1.00 0.00 N ATOM 120 CA VAL S 10 34.781 15.233 9.879 1.00 0.00 C ATOM 121 C VAL S 10 34.272 14.070 9.019 1.00 0.00 C ATOM 122 O VAL S 10 33.137 14.068 8.575 1.00 0.00 O ATOM 123 CB VAL S 10 35.615 16.216 9.057 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.504 15.453 8.076 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.686 17.153 8.287 1.00 0.00 C ATOM 0 H VAL S 10 36.587 15.270 11.016 1.00 0.00 H new ATOM 0 HA VAL S 10 33.888 15.701 10.294 1.00 0.00 H new ATOM 0 HB VAL S 10 36.246 16.799 9.728 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.095 16.161 7.494 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.171 14.791 8.628 1.00 0.00 H new ATOM 0 HG13 VAL S 10 35.881 14.862 7.404 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.280 17.854 7.701 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.052 16.569 7.620 1.00 0.00 H new ATOM 0 HG23 VAL S 10 34.062 17.705 8.990 1.00 0.00 H new ATOM 135 N VAL S 11 35.079 13.074 8.792 1.00 0.00 N ATOM 136 CA VAL S 11 34.606 11.926 7.976 1.00 0.00 C ATOM 137 C VAL S 11 33.478 11.186 8.712 1.00 0.00 C ATOM 138 O VAL S 11 32.454 10.862 8.137 1.00 0.00 O ATOM 139 CB VAL S 11 35.838 11.035 7.806 1.00 0.00 C ATOM 140 CG1 VAL S 11 36.085 10.230 9.082 1.00 0.00 C ATOM 141 CG2 VAL S 11 35.611 10.081 6.637 1.00 0.00 C ATOM 0 H VAL S 11 36.038 13.005 9.133 1.00 0.00 H new ATOM 0 HA VAL S 11 34.197 12.232 7.013 1.00 0.00 H new ATOM 0 HB VAL S 11 36.709 11.661 7.609 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.964 9.599 8.950 1.00 0.00 H new ATOM 0 HG12 VAL S 11 36.250 10.912 9.916 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.218 9.604 9.291 1.00 0.00 H new ATOM 0 HG21 VAL S 11 36.487 9.444 6.512 1.00 0.00 H new ATOM 0 HG22 VAL S 11 34.737 9.461 6.838 1.00 0.00 H new ATOM 0 HG23 VAL S 11 35.447 10.655 5.725 1.00 0.00 H new ATOM 151 N GLN S 12 33.641 10.925 9.984 1.00 0.00 N ATOM 152 CA GLN S 12 32.561 10.218 10.723 1.00 0.00 C ATOM 153 C GLN S 12 31.375 11.168 10.944 1.00 0.00 C ATOM 154 O GLN S 12 30.236 10.755 10.881 1.00 0.00 O ATOM 155 CB GLN S 12 33.209 9.698 12.020 1.00 0.00 C ATOM 156 CG GLN S 12 32.931 10.605 13.215 1.00 0.00 C ATOM 157 CD GLN S 12 32.012 9.866 14.191 1.00 0.00 C ATOM 158 OE1 GLN S 12 30.910 9.496 13.845 1.00 0.00 O ATOM 159 NE2 GLN S 12 32.427 9.624 15.404 1.00 0.00 N ATOM 0 H GLN S 12 34.465 11.168 10.534 1.00 0.00 H new ATOM 0 HA GLN S 12 32.143 9.373 10.176 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.835 8.697 12.233 1.00 0.00 H new ATOM 0 HB3 GLN S 12 34.286 9.612 11.876 1.00 0.00 H new ATOM 0 HG2 GLN S 12 33.864 10.877 13.708 1.00 0.00 H new ATOM 0 HG3 GLN S 12 32.463 11.532 12.884 1.00 0.00 H new ATOM 0 HE21 GLN S 12 33.353 9.934 15.697 1.00 0.00 H new ATOM 0 HE22 GLN S 12 31.825 9.125 16.059 1.00 0.00 H new ATOM 168 N LEU S 13 31.614 12.447 11.142 1.00 0.00 N ATOM 169 CA LEU S 13 30.455 13.376 11.296 1.00 0.00 C ATOM 170 C LEU S 13 29.624 13.236 10.019 1.00 0.00 C ATOM 171 O LEU S 13 28.402 13.176 10.036 1.00 0.00 O ATOM 172 CB LEU S 13 31.046 14.794 11.404 1.00 0.00 C ATOM 173 CG LEU S 13 31.382 15.136 12.859 1.00 0.00 C ATOM 174 CD1 LEU S 13 32.898 15.133 13.047 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.856 16.536 13.185 1.00 0.00 C ATOM 0 H LEU S 13 32.538 12.875 11.202 1.00 0.00 H new ATOM 0 HA LEU S 13 29.835 13.168 12.168 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.945 14.865 10.792 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.335 15.520 11.010 1.00 0.00 H new ATOM 0 HG LEU S 13 30.922 14.398 13.516 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.137 15.376 14.082 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.293 14.146 12.806 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.348 15.875 12.387 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.094 16.782 14.220 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.324 17.264 12.522 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.775 16.560 13.045 1.00 0.00 H new ATOM 187 N LYS S 14 30.304 13.134 8.906 1.00 0.00 N ATOM 188 CA LYS S 14 29.598 12.943 7.614 1.00 0.00 C ATOM 189 C LYS S 14 28.946 11.562 7.610 1.00 0.00 C ATOM 190 O LYS S 14 27.902 11.359 7.026 1.00 0.00 O ATOM 191 CB LYS S 14 30.691 13.023 6.547 1.00 0.00 C ATOM 192 CG LYS S 14 30.714 14.425 5.936 1.00 0.00 C ATOM 193 CD LYS S 14 31.608 14.425 4.695 1.00 0.00 C ATOM 194 CE LYS S 14 33.019 14.881 5.078 1.00 0.00 C ATOM 195 NZ LYS S 14 33.891 14.415 3.964 1.00 0.00 N ATOM 0 H LYS S 14 31.321 13.176 8.841 1.00 0.00 H new ATOM 0 HA LYS S 14 28.817 13.683 7.440 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.661 12.792 6.988 1.00 0.00 H new ATOM 0 HB3 LYS S 14 30.509 12.280 5.770 1.00 0.00 H new ATOM 0 HG2 LYS S 14 29.703 14.734 5.669 1.00 0.00 H new ATOM 0 HG3 LYS S 14 31.085 15.145 6.665 1.00 0.00 H new ATOM 0 HD2 LYS S 14 31.643 13.426 4.260 1.00 0.00 H new ATOM 0 HD3 LYS S 14 31.194 15.089 3.936 1.00 0.00 H new ATOM 0 HE2 LYS S 14 33.067 15.964 5.190 1.00 0.00 H new ATOM 0 HE3 LYS S 14 33.329 14.448 6.029 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 34.875 14.691 4.155 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 33.831 13.380 3.886 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 33.577 14.849 3.072 1.00 0.00 H new ATOM 209 N ASP S 15 29.560 10.605 8.258 1.00 0.00 N ATOM 210 CA ASP S 15 28.970 9.236 8.286 1.00 0.00 C ATOM 211 C ASP S 15 27.636 9.236 9.048 1.00 0.00 C ATOM 212 O ASP S 15 26.641 8.730 8.558 1.00 0.00 O ATOM 213 CB ASP S 15 30.003 8.376 9.014 1.00 0.00 C ATOM 214 CG ASP S 15 29.976 6.956 8.446 1.00 0.00 C ATOM 215 OD1 ASP S 15 29.100 6.677 7.644 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.832 6.172 8.821 1.00 0.00 O ATOM 0 H ASP S 15 30.438 10.713 8.765 1.00 0.00 H new ATOM 0 HA ASP S 15 28.757 8.862 7.284 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.997 8.807 8.898 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.787 8.356 10.082 1.00 0.00 H new ATOM 221 N LEU S 16 27.586 9.799 10.233 1.00 0.00 N ATOM 222 CA LEU S 16 26.289 9.802 10.968 1.00 0.00 C ATOM 223 C LEU S 16 25.264 10.637 10.204 1.00 0.00 C ATOM 224 O LEU S 16 24.133 10.228 10.031 1.00 0.00 O ATOM 225 CB LEU S 16 26.528 10.408 12.367 1.00 0.00 C ATOM 226 CG LEU S 16 27.659 11.434 12.377 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.220 12.664 13.172 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.885 10.820 13.048 1.00 0.00 C ATOM 0 H LEU S 16 28.369 10.245 10.710 1.00 0.00 H new ATOM 0 HA LEU S 16 25.906 8.786 11.062 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.610 10.881 12.716 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.761 9.609 13.070 1.00 0.00 H new ATOM 0 HG LEU S 16 27.900 11.723 11.354 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.026 13.398 13.181 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.336 13.101 12.708 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.985 12.371 14.195 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.697 11.547 13.059 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.637 10.538 14.071 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.198 9.935 12.494 1.00 0.00 H new ATOM 240 N LEU S 17 25.638 11.794 9.730 1.00 0.00 N ATOM 241 CA LEU S 17 24.654 12.620 8.979 1.00 0.00 C ATOM 242 C LEU S 17 24.305 11.943 7.657 1.00 0.00 C ATOM 243 O LEU S 17 23.172 11.981 7.213 1.00 0.00 O ATOM 244 CB LEU S 17 25.354 13.964 8.791 1.00 0.00 C ATOM 245 CG LEU S 17 24.936 14.889 9.933 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.386 16.305 9.636 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.419 14.886 10.139 1.00 0.00 C ATOM 0 H LEU S 17 26.569 12.198 9.829 1.00 0.00 H new ATOM 0 HA LEU S 17 23.703 12.747 9.497 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.436 13.831 8.787 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.083 14.402 7.830 1.00 0.00 H new ATOM 0 HG LEU S 17 25.409 14.521 10.843 1.00 0.00 H new ATOM 0 HD11 LEU S 17 25.086 16.961 10.453 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.471 16.328 9.532 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.926 16.646 8.709 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.162 15.556 10.960 1.00 0.00 H new ATOM 0 HD22 LEU S 17 22.927 15.224 9.227 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.086 13.876 10.377 1.00 0.00 H new ATOM 259 N THR S 18 25.240 11.278 7.043 1.00 0.00 N ATOM 260 CA THR S 18 24.906 10.566 5.784 1.00 0.00 C ATOM 261 C THR S 18 23.814 9.549 6.108 1.00 0.00 C ATOM 262 O THR S 18 22.839 9.412 5.396 1.00 0.00 O ATOM 263 CB THR S 18 26.199 9.870 5.356 1.00 0.00 C ATOM 264 OG1 THR S 18 27.070 10.819 4.757 1.00 0.00 O ATOM 265 CG2 THR S 18 25.876 8.764 4.350 1.00 0.00 C ATOM 0 H THR S 18 26.208 11.197 7.354 1.00 0.00 H new ATOM 0 HA THR S 18 24.544 11.219 4.990 1.00 0.00 H new ATOM 0 HB THR S 18 26.683 9.433 6.229 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.757 11.086 5.403 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.798 8.269 4.045 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.208 8.036 4.811 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.391 9.198 3.475 1.00 0.00 H new ATOM 273 N LYS S 19 23.963 8.855 7.207 1.00 0.00 N ATOM 274 CA LYS S 19 22.928 7.868 7.616 1.00 0.00 C ATOM 275 C LYS S 19 21.742 8.603 8.254 1.00 0.00 C ATOM 276 O LYS S 19 20.682 8.042 8.450 1.00 0.00 O ATOM 277 CB LYS S 19 23.617 6.966 8.641 1.00 0.00 C ATOM 278 CG LYS S 19 24.727 6.166 7.956 1.00 0.00 C ATOM 279 CD LYS S 19 25.172 5.023 8.871 1.00 0.00 C ATOM 280 CE LYS S 19 26.149 5.557 9.920 1.00 0.00 C ATOM 281 NZ LYS S 19 27.501 5.228 9.389 1.00 0.00 N ATOM 0 H LYS S 19 24.760 8.932 7.838 1.00 0.00 H new ATOM 0 HA LYS S 19 22.541 7.294 6.774 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.034 7.568 9.448 1.00 0.00 H new ATOM 0 HB3 LYS S 19 22.891 6.289 9.091 1.00 0.00 H new ATOM 0 HG2 LYS S 19 24.370 5.768 7.006 1.00 0.00 H new ATOM 0 HG3 LYS S 19 25.573 6.816 7.731 1.00 0.00 H new ATOM 0 HD2 LYS S 19 24.306 4.577 9.360 1.00 0.00 H new ATOM 0 HD3 LYS S 19 25.647 4.237 8.284 1.00 0.00 H new ATOM 0 HE2 LYS S 19 26.030 6.632 10.059 1.00 0.00 H new ATOM 0 HE3 LYS S 19 25.981 5.089 10.890 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 28.208 5.342 10.144 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 27.511 4.244 9.051 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 27.729 5.867 8.601 1.00 0.00 H new ATOM 295 N ARG S 20 21.921 9.857 8.585 1.00 0.00 N ATOM 296 CA ARG S 20 20.814 10.636 9.217 1.00 0.00 C ATOM 297 C ARG S 20 19.926 11.263 8.141 1.00 0.00 C ATOM 298 O ARG S 20 19.071 12.075 8.429 1.00 0.00 O ATOM 299 CB ARG S 20 21.514 11.739 10.021 1.00 0.00 C ATOM 300 CG ARG S 20 20.674 12.105 11.246 1.00 0.00 C ATOM 301 CD ARG S 20 21.200 13.410 11.849 1.00 0.00 C ATOM 302 NE ARG S 20 20.262 13.723 12.963 1.00 0.00 N ATOM 303 CZ ARG S 20 20.280 13.008 14.055 1.00 0.00 C ATOM 304 NH1 ARG S 20 20.893 13.453 15.117 1.00 0.00 N ATOM 305 NH2 ARG S 20 19.685 11.846 14.084 1.00 0.00 N ATOM 0 H ARG S 20 22.788 10.375 8.444 1.00 0.00 H new ATOM 0 HA ARG S 20 20.177 10.008 9.840 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.502 11.401 10.335 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.662 12.619 9.395 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.627 12.218 10.963 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.720 11.305 11.985 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.221 13.294 12.213 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.215 14.210 11.108 1.00 0.00 H new ATOM 0 HE ARG S 20 19.604 14.497 12.872 1.00 0.00 H new ATOM 0 HH11 ARG S 20 21.359 14.360 15.094 1.00 0.00 H new ATOM 0 HH12 ARG S 20 20.907 12.894 15.970 1.00 0.00 H new ATOM 0 HH21 ARG S 20 19.206 11.497 13.254 1.00 0.00 H new ATOM 0 HH22 ARG S 20 19.699 11.287 14.937 1.00 0.00 H new ATOM 319 N ASN S 21 20.140 10.919 6.900 1.00 0.00 N ATOM 320 CA ASN S 21 19.323 11.531 5.821 1.00 0.00 C ATOM 321 C ASN S 21 19.632 13.020 5.798 1.00 0.00 C ATOM 322 O ASN S 21 18.883 13.827 5.286 1.00 0.00 O ATOM 323 CB ASN S 21 17.867 11.278 6.219 1.00 0.00 C ATOM 324 CG ASN S 21 17.021 11.073 4.960 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.547 10.976 3.869 1.00 0.00 O ATOM 326 ND2 ASN S 21 15.723 11.002 5.066 1.00 0.00 N ATOM 0 H ASN S 21 20.841 10.245 6.591 1.00 0.00 H new ATOM 0 HA ASN S 21 19.525 11.122 4.831 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.802 10.399 6.861 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.484 12.121 6.794 1.00 0.00 H new ATOM 0 HD21 ASN S 21 15.150 10.865 4.233 1.00 0.00 H new ATOM 0 HD22 ASN S 21 15.281 11.083 5.982 1.00 0.00 H new ATOM 333 N LEU S 22 20.746 13.376 6.373 1.00 0.00 N ATOM 334 CA LEU S 22 21.151 14.798 6.427 1.00 0.00 C ATOM 335 C LEU S 22 22.669 14.871 6.462 1.00 0.00 C ATOM 336 O LEU S 22 23.277 14.292 7.320 1.00 0.00 O ATOM 337 CB LEU S 22 20.577 15.306 7.755 1.00 0.00 C ATOM 338 CG LEU S 22 20.784 16.822 7.897 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.172 17.095 8.483 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.661 17.506 6.530 1.00 0.00 C ATOM 0 H LEU S 22 21.399 12.728 6.813 1.00 0.00 H new ATOM 0 HA LEU S 22 20.801 15.380 5.574 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.513 15.073 7.809 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.059 14.790 8.585 1.00 0.00 H new ATOM 0 HG LEU S 22 20.019 17.223 8.562 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.319 18.170 8.584 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.252 16.624 9.463 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.934 16.685 7.820 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.810 18.580 6.646 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.416 17.106 5.854 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.669 17.320 6.118 1.00 0.00 H new ATOM 352 N SER S 23 23.296 15.551 5.546 1.00 0.00 N ATOM 353 CA SER S 23 24.766 15.614 5.581 1.00 0.00 C ATOM 354 C SER S 23 25.236 16.644 6.598 1.00 0.00 C ATOM 355 O SER S 23 24.470 17.134 7.390 1.00 0.00 O ATOM 356 CB SER S 23 25.192 16.035 4.193 1.00 0.00 C ATOM 357 OG SER S 23 24.135 15.786 3.275 1.00 0.00 O ATOM 0 H SER S 23 22.851 16.060 4.782 1.00 0.00 H new ATOM 0 HA SER S 23 25.195 14.654 5.869 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.451 17.094 4.186 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.085 15.486 3.893 1.00 0.00 H new ATOM 0 HG SER S 23 24.411 16.061 2.376 1.00 0.00 H new ATOM 363 N VAL S 24 26.493 16.982 6.575 1.00 0.00 N ATOM 364 CA VAL S 24 27.004 17.986 7.549 1.00 0.00 C ATOM 365 C VAL S 24 27.375 19.283 6.828 1.00 0.00 C ATOM 366 O VAL S 24 27.568 19.307 5.630 1.00 0.00 O ATOM 367 CB VAL S 24 28.248 17.372 8.213 1.00 0.00 C ATOM 368 CG1 VAL S 24 28.005 17.251 9.715 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.548 15.982 7.646 1.00 0.00 C ATOM 0 H VAL S 24 27.187 16.609 5.927 1.00 0.00 H new ATOM 0 HA VAL S 24 26.245 18.228 8.293 1.00 0.00 H new ATOM 0 HB VAL S 24 29.100 18.021 8.012 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.883 16.816 10.192 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.817 18.240 10.134 1.00 0.00 H new ATOM 0 HG13 VAL S 24 27.141 16.611 9.893 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.433 15.573 8.134 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.698 15.324 7.826 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.728 16.058 6.574 1.00 0.00 H new ATOM 379 N GLY S 25 27.461 20.357 7.561 1.00 0.00 N ATOM 380 CA GLY S 25 27.810 21.679 6.951 1.00 0.00 C ATOM 381 C GLY S 25 29.043 21.554 6.048 1.00 0.00 C ATOM 382 O GLY S 25 28.996 20.972 4.984 1.00 0.00 O ATOM 0 H GLY S 25 27.303 20.380 8.568 1.00 0.00 H new ATOM 0 HA2 GLY S 25 26.965 22.051 6.371 1.00 0.00 H new ATOM 0 HA3 GLY S 25 28.003 22.408 7.738 1.00 0.00 H new ATOM 386 N GLY S 26 30.146 22.119 6.457 1.00 0.00 N ATOM 387 CA GLY S 26 31.374 22.051 5.612 1.00 0.00 C ATOM 388 C GLY S 26 32.607 21.796 6.484 1.00 0.00 C ATOM 389 O GLY S 26 33.039 20.672 6.647 1.00 0.00 O ATOM 0 H GLY S 26 30.251 22.624 7.337 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.272 21.256 4.874 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.497 22.984 5.061 1.00 0.00 H new ATOM 393 N LEU S 27 33.192 22.829 7.034 1.00 0.00 N ATOM 394 CA LEU S 27 34.410 22.628 7.879 1.00 0.00 C ATOM 395 C LEU S 27 34.085 21.753 9.092 1.00 0.00 C ATOM 396 O LEU S 27 32.944 21.413 9.342 1.00 0.00 O ATOM 397 CB LEU S 27 34.860 24.023 8.323 1.00 0.00 C ATOM 398 CG LEU S 27 33.646 24.869 8.701 1.00 0.00 C ATOM 399 CD1 LEU S 27 33.862 25.488 10.083 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.471 25.978 7.664 1.00 0.00 C ATOM 0 H LEU S 27 32.883 23.796 6.937 1.00 0.00 H new ATOM 0 HA LEU S 27 35.197 22.119 7.323 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.536 23.942 9.174 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.415 24.508 7.520 1.00 0.00 H new ATOM 0 HG LEU S 27 32.754 24.243 8.725 1.00 0.00 H new ATOM 0 HD11 LEU S 27 32.995 26.091 10.351 1.00 0.00 H new ATOM 0 HD12 LEU S 27 33.995 24.696 10.820 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.751 26.119 10.064 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.606 26.588 7.926 1.00 0.00 H new ATOM 0 HD22 LEU S 27 34.364 26.603 7.646 1.00 0.00 H new ATOM 0 HD23 LEU S 27 33.318 25.535 6.680 1.00 0.00 H new ATOM 412 N LYS S 28 35.085 21.374 9.838 1.00 0.00 N ATOM 413 CA LYS S 28 34.848 20.503 11.024 1.00 0.00 C ATOM 414 C LYS S 28 33.910 21.176 12.028 1.00 0.00 C ATOM 415 O LYS S 28 32.979 20.566 12.513 1.00 0.00 O ATOM 416 CB LYS S 28 36.228 20.286 11.638 1.00 0.00 C ATOM 417 CG LYS S 28 36.809 18.976 11.108 1.00 0.00 C ATOM 418 CD LYS S 28 36.698 17.886 12.176 1.00 0.00 C ATOM 419 CE LYS S 28 35.269 17.828 12.731 1.00 0.00 C ATOM 420 NZ LYS S 28 35.428 17.404 14.149 1.00 0.00 N ATOM 0 H LYS S 28 36.059 21.630 9.677 1.00 0.00 H new ATOM 0 HA LYS S 28 34.369 19.565 10.744 1.00 0.00 H new ATOM 0 HB2 LYS S 28 36.886 21.118 11.388 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.155 20.253 12.725 1.00 0.00 H new ATOM 0 HG2 LYS S 28 36.277 18.670 10.207 1.00 0.00 H new ATOM 0 HG3 LYS S 28 37.853 19.118 10.828 1.00 0.00 H new ATOM 0 HD2 LYS S 28 36.969 16.920 11.749 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.401 18.086 12.984 1.00 0.00 H new ATOM 0 HE2 LYS S 28 34.778 18.799 12.661 1.00 0.00 H new ATOM 0 HE3 LYS S 28 34.656 17.120 12.173 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 34.613 17.734 14.704 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 35.482 16.367 14.197 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 36.301 17.815 14.538 1.00 0.00 H new ATOM 434 N ASN S 29 34.135 22.419 12.354 1.00 0.00 N ATOM 435 CA ASN S 29 33.228 23.080 13.334 1.00 0.00 C ATOM 436 C ASN S 29 31.813 23.129 12.766 1.00 0.00 C ATOM 437 O ASN S 29 30.848 23.004 13.488 1.00 0.00 O ATOM 438 CB ASN S 29 33.767 24.488 13.550 1.00 0.00 C ATOM 439 CG ASN S 29 35.292 24.449 13.672 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.883 23.390 13.731 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.959 25.570 13.713 1.00 0.00 N ATOM 0 H ASN S 29 34.893 22.997 11.992 1.00 0.00 H new ATOM 0 HA ASN S 29 33.191 22.535 14.277 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.476 25.130 12.718 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.332 24.919 14.452 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.976 25.556 13.795 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.464 26.460 13.663 1.00 0.00 H new ATOM 448 N GLU S 30 31.674 23.289 11.478 1.00 0.00 N ATOM 449 CA GLU S 30 30.305 23.311 10.895 1.00 0.00 C ATOM 450 C GLU S 30 29.702 21.921 11.057 1.00 0.00 C ATOM 451 O GLU S 30 28.538 21.767 11.367 1.00 0.00 O ATOM 452 CB GLU S 30 30.481 23.662 9.419 1.00 0.00 C ATOM 453 CG GLU S 30 30.712 25.167 9.279 1.00 0.00 C ATOM 454 CD GLU S 30 29.375 25.902 9.381 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.475 25.371 10.011 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.273 26.984 8.828 1.00 0.00 O ATOM 0 H GLU S 30 32.439 23.404 10.813 1.00 0.00 H new ATOM 0 HA GLU S 30 29.645 24.031 11.379 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.325 23.113 9.001 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.597 23.365 8.855 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.390 25.515 10.058 1.00 0.00 H new ATOM 0 HG3 GLU S 30 31.186 25.385 8.322 1.00 0.00 H new ATOM 463 N LEU S 31 30.503 20.902 10.887 1.00 0.00 N ATOM 464 CA LEU S 31 29.998 19.525 11.071 1.00 0.00 C ATOM 465 C LEU S 31 29.614 19.354 12.535 1.00 0.00 C ATOM 466 O LEU S 31 28.544 18.895 12.868 1.00 0.00 O ATOM 467 CB LEU S 31 31.204 18.635 10.749 1.00 0.00 C ATOM 468 CG LEU S 31 31.485 18.548 9.236 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.090 17.158 8.730 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.713 19.626 8.455 1.00 0.00 C ATOM 0 H LEU S 31 31.487 20.972 10.628 1.00 0.00 H new ATOM 0 HA LEU S 31 29.132 19.289 10.452 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.086 19.025 11.257 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.027 17.633 11.141 1.00 0.00 H new ATOM 0 HG LEU S 31 32.549 18.718 9.074 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.287 17.091 7.660 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.673 16.401 9.254 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.029 16.991 8.915 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.935 19.534 7.392 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.643 19.495 8.615 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.013 20.614 8.805 1.00 0.00 H new ATOM 482 N VAL S 32 30.491 19.751 13.408 1.00 0.00 N ATOM 483 CA VAL S 32 30.217 19.645 14.863 1.00 0.00 C ATOM 484 C VAL S 32 28.957 20.455 15.203 1.00 0.00 C ATOM 485 O VAL S 32 28.068 19.999 15.906 1.00 0.00 O ATOM 486 CB VAL S 32 31.503 20.225 15.497 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.219 21.449 16.382 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.191 19.140 16.326 1.00 0.00 C ATOM 0 H VAL S 32 31.399 20.150 13.171 1.00 0.00 H new ATOM 0 HA VAL S 32 30.014 18.637 15.224 1.00 0.00 H new ATOM 0 HB VAL S 32 32.152 20.555 14.686 1.00 0.00 H new ATOM 0 HG11 VAL S 32 32.154 21.818 16.803 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.757 22.233 15.782 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.544 21.165 17.190 1.00 0.00 H new ATOM 0 HG21 VAL S 32 33.098 19.545 16.775 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.517 18.801 17.113 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.449 18.299 15.682 1.00 0.00 H new ATOM 498 N GLN S 33 28.872 21.646 14.685 1.00 0.00 N ATOM 499 CA GLN S 33 27.685 22.502 14.945 1.00 0.00 C ATOM 500 C GLN S 33 26.440 21.907 14.285 1.00 0.00 C ATOM 501 O GLN S 33 25.350 22.003 14.808 1.00 0.00 O ATOM 502 CB GLN S 33 28.029 23.853 14.316 1.00 0.00 C ATOM 503 CG GLN S 33 29.039 24.587 15.199 1.00 0.00 C ATOM 504 CD GLN S 33 28.405 25.870 15.741 1.00 0.00 C ATOM 505 OE1 GLN S 33 29.027 26.915 15.747 1.00 0.00 O ATOM 506 NE2 GLN S 33 27.184 25.837 16.200 1.00 0.00 N ATOM 0 H GLN S 33 29.582 22.067 14.086 1.00 0.00 H new ATOM 0 HA GLN S 33 27.466 22.587 16.009 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.442 23.706 13.318 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.126 24.453 14.202 1.00 0.00 H new ATOM 0 HG2 GLN S 33 29.350 23.946 16.024 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.934 24.825 14.625 1.00 0.00 H new ATOM 0 HE21 GLN S 33 26.661 24.961 16.196 1.00 0.00 H new ATOM 0 HE22 GLN S 33 26.753 26.687 16.563 1.00 0.00 H new ATOM 515 N ARG S 34 26.582 21.305 13.134 1.00 0.00 N ATOM 516 CA ARG S 34 25.383 20.730 12.460 1.00 0.00 C ATOM 517 C ARG S 34 24.841 19.530 13.242 1.00 0.00 C ATOM 518 O ARG S 34 23.648 19.399 13.424 1.00 0.00 O ATOM 519 CB ARG S 34 25.844 20.294 11.065 1.00 0.00 C ATOM 520 CG ARG S 34 24.773 19.375 10.466 1.00 0.00 C ATOM 521 CD ARG S 34 24.587 19.666 8.974 1.00 0.00 C ATOM 522 NE ARG S 34 23.742 20.892 8.925 1.00 0.00 N ATOM 523 CZ ARG S 34 24.282 22.047 8.647 1.00 0.00 C ATOM 524 NH1 ARG S 34 24.674 22.833 9.612 1.00 0.00 N ATOM 525 NH2 ARG S 34 24.430 22.415 7.403 1.00 0.00 N ATOM 0 H ARG S 34 27.465 21.188 12.637 1.00 0.00 H new ATOM 0 HA ARG S 34 24.577 21.462 12.404 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.997 21.164 10.427 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.799 19.773 11.127 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.061 18.333 10.606 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.828 19.518 10.991 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.545 19.827 8.480 1.00 0.00 H new ATOM 0 HD3 ARG S 34 24.103 18.832 8.466 1.00 0.00 H new ATOM 0 HE ARG S 34 22.741 20.829 9.109 1.00 0.00 H new ATOM 0 HH11 ARG S 34 24.558 22.545 10.584 1.00 0.00 H new ATOM 0 HH12 ARG S 34 25.096 23.736 9.395 1.00 0.00 H new ATOM 0 HH21 ARG S 34 24.124 21.800 6.649 1.00 0.00 H new ATOM 0 HH22 ARG S 34 24.852 23.318 7.185 1.00 0.00 H new ATOM 539 N LEU S 35 25.687 18.646 13.711 1.00 0.00 N ATOM 540 CA LEU S 35 25.147 17.480 14.472 1.00 0.00 C ATOM 541 C LEU S 35 24.585 17.954 15.805 1.00 0.00 C ATOM 542 O LEU S 35 23.498 17.585 16.197 1.00 0.00 O ATOM 543 CB LEU S 35 26.304 16.513 14.739 1.00 0.00 C ATOM 544 CG LEU S 35 27.143 16.286 13.490 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.363 15.432 13.843 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.309 15.547 12.469 1.00 0.00 C ATOM 0 H LEU S 35 26.701 18.679 13.604 1.00 0.00 H new ATOM 0 HA LEU S 35 24.357 16.993 13.901 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.935 16.910 15.535 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.909 15.560 15.091 1.00 0.00 H new ATOM 0 HG LEU S 35 27.470 17.245 13.088 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.964 15.269 12.949 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.962 15.946 14.594 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.033 14.471 14.238 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.901 15.379 11.569 1.00 0.00 H new ATOM 0 HD22 LEU S 35 25.995 14.588 12.881 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.429 16.140 12.219 1.00 0.00 H new ATOM 558 N ILE S 36 25.321 18.767 16.514 1.00 0.00 N ATOM 559 CA ILE S 36 24.821 19.251 17.830 1.00 0.00 C ATOM 560 C ILE S 36 23.622 20.180 17.628 1.00 0.00 C ATOM 561 O ILE S 36 22.649 20.114 18.351 1.00 0.00 O ATOM 562 CB ILE S 36 26.009 19.987 18.446 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.204 19.033 18.500 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.659 20.438 19.864 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.371 19.707 19.217 1.00 0.00 C ATOM 0 H ILE S 36 26.240 19.114 16.240 1.00 0.00 H new ATOM 0 HA ILE S 36 24.473 18.445 18.476 1.00 0.00 H new ATOM 0 HB ILE S 36 26.253 20.861 17.842 1.00 0.00 H new ATOM 0 HG12 ILE S 36 26.926 18.116 19.020 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.501 18.749 17.490 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.510 20.963 20.299 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.799 21.106 19.831 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.419 19.567 20.474 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.219 19.024 19.253 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.656 20.611 18.679 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.072 19.968 20.232 1.00 0.00 H new ATOM 577 N LYS S 37 23.675 21.034 16.643 1.00 0.00 N ATOM 578 CA LYS S 37 22.525 21.950 16.393 1.00 0.00 C ATOM 579 C LYS S 37 21.336 21.158 15.839 1.00 0.00 C ATOM 580 O LYS S 37 20.211 21.331 16.262 1.00 0.00 O ATOM 581 CB LYS S 37 23.030 22.958 15.359 1.00 0.00 C ATOM 582 CG LYS S 37 22.030 24.111 15.240 1.00 0.00 C ATOM 583 CD LYS S 37 21.472 24.160 13.817 1.00 0.00 C ATOM 584 CE LYS S 37 20.225 25.047 13.787 1.00 0.00 C ATOM 585 NZ LYS S 37 19.147 24.179 13.239 1.00 0.00 N ATOM 0 H LYS S 37 24.462 21.138 16.002 1.00 0.00 H new ATOM 0 HA LYS S 37 22.185 22.444 17.303 1.00 0.00 H new ATOM 0 HB2 LYS S 37 24.008 23.339 15.654 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.157 22.471 14.392 1.00 0.00 H new ATOM 0 HG2 LYS S 37 21.219 23.977 15.955 1.00 0.00 H new ATOM 0 HG3 LYS S 37 22.517 25.055 15.483 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.225 24.551 13.133 1.00 0.00 H new ATOM 0 HD3 LYS S 37 21.224 23.154 13.478 1.00 0.00 H new ATOM 0 HE2 LYS S 37 19.973 25.407 14.784 1.00 0.00 H new ATOM 0 HE3 LYS S 37 20.381 25.926 13.161 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 18.259 24.718 13.188 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 19.411 23.857 12.286 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 19.016 23.355 13.859 1.00 0.00 H new ATOM 599 N ASP S 38 21.579 20.285 14.896 1.00 0.00 N ATOM 600 CA ASP S 38 20.463 19.480 14.317 1.00 0.00 C ATOM 601 C ASP S 38 19.927 18.500 15.366 1.00 0.00 C ATOM 602 O ASP S 38 18.733 18.324 15.509 1.00 0.00 O ATOM 603 CB ASP S 38 21.078 18.717 13.139 1.00 0.00 C ATOM 604 CG ASP S 38 20.053 17.729 12.583 1.00 0.00 C ATOM 605 OD1 ASP S 38 18.955 18.157 12.269 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.382 16.558 12.482 1.00 0.00 O ATOM 0 H ASP S 38 22.501 20.095 14.502 1.00 0.00 H new ATOM 0 HA ASP S 38 19.628 20.105 14.000 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.386 19.415 12.360 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.973 18.186 13.463 1.00 0.00 H new ATOM 611 N ASP S 39 20.800 17.864 16.099 1.00 0.00 N ATOM 612 CA ASP S 39 20.338 16.897 17.138 1.00 0.00 C ATOM 613 C ASP S 39 19.748 17.648 18.335 1.00 0.00 C ATOM 614 O ASP S 39 18.840 17.174 18.990 1.00 0.00 O ATOM 615 CB ASP S 39 21.593 16.125 17.551 1.00 0.00 C ATOM 616 CG ASP S 39 21.290 15.297 18.803 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.283 14.608 18.802 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.069 15.367 19.738 1.00 0.00 O ATOM 0 H ASP S 39 21.812 17.971 16.024 1.00 0.00 H new ATOM 0 HA ASP S 39 19.558 16.233 16.765 1.00 0.00 H new ATOM 0 HB2 ASP S 39 21.916 15.473 16.739 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.411 16.818 17.748 1.00 0.00 H new ATOM 623 N GLU S 40 20.254 18.815 18.626 1.00 0.00 N ATOM 624 CA GLU S 40 19.720 19.592 19.782 1.00 0.00 C ATOM 625 C GLU S 40 18.240 19.919 19.562 1.00 0.00 C ATOM 626 O GLU S 40 17.430 19.807 20.461 1.00 0.00 O ATOM 627 CB GLU S 40 20.551 20.875 19.816 1.00 0.00 C ATOM 628 CG GLU S 40 21.776 20.667 20.707 1.00 0.00 C ATOM 629 CD GLU S 40 21.433 21.054 22.147 1.00 0.00 C ATOM 630 OE1 GLU S 40 20.773 22.064 22.326 1.00 0.00 O ATOM 631 OE2 GLU S 40 21.835 20.333 23.045 1.00 0.00 O ATOM 0 H GLU S 40 21.013 19.264 18.114 1.00 0.00 H new ATOM 0 HA GLU S 40 19.788 19.037 20.718 1.00 0.00 H new ATOM 0 HB2 GLU S 40 20.864 21.145 18.807 1.00 0.00 H new ATOM 0 HB3 GLU S 40 19.949 21.701 20.195 1.00 0.00 H new ATOM 0 HG2 GLU S 40 22.096 19.626 20.666 1.00 0.00 H new ATOM 0 HG3 GLU S 40 22.608 21.271 20.346 1.00 0.00 H new ATOM 638 N GLU S 41 17.881 20.323 18.374 1.00 0.00 N ATOM 639 CA GLU S 41 16.455 20.659 18.100 1.00 0.00 C ATOM 640 C GLU S 41 16.028 21.868 18.938 1.00 0.00 C ATOM 641 O GLU S 41 14.890 21.983 19.345 1.00 0.00 O ATOM 642 CB GLU S 41 15.667 19.415 18.515 1.00 0.00 C ATOM 643 CG GLU S 41 14.433 19.272 17.622 1.00 0.00 C ATOM 644 CD GLU S 41 14.515 17.958 16.843 1.00 0.00 C ATOM 645 OE1 GLU S 41 15.615 17.573 16.483 1.00 0.00 O ATOM 646 OE2 GLU S 41 13.475 17.359 16.619 1.00 0.00 O ATOM 0 H GLU S 41 18.513 20.435 17.582 1.00 0.00 H new ATOM 0 HA GLU S 41 16.285 20.919 17.055 1.00 0.00 H new ATOM 0 HB2 GLU S 41 16.295 18.528 18.430 1.00 0.00 H new ATOM 0 HB3 GLU S 41 15.366 19.494 19.560 1.00 0.00 H new ATOM 0 HG2 GLU S 41 13.528 19.291 18.229 1.00 0.00 H new ATOM 0 HG3 GLU S 41 14.372 20.113 16.931 1.00 0.00 H new ATOM 653 N SER S 42 16.936 22.771 19.197 1.00 0.00 N ATOM 654 CA SER S 42 16.586 23.974 20.007 1.00 0.00 C ATOM 655 C SER S 42 16.298 23.571 21.456 1.00 0.00 C ATOM 656 O SER S 42 16.994 23.966 22.370 1.00 0.00 O ATOM 657 CB SER S 42 15.332 24.549 19.350 1.00 0.00 C ATOM 658 OG SER S 42 15.264 25.944 19.609 1.00 0.00 O ATOM 0 H SER S 42 17.905 22.727 18.882 1.00 0.00 H new ATOM 0 HA SER S 42 17.398 24.701 20.035 1.00 0.00 H new ATOM 0 HB2 SER S 42 15.355 24.368 18.275 1.00 0.00 H new ATOM 0 HB3 SER S 42 14.443 24.052 19.738 1.00 0.00 H new ATOM 0 HG SER S 42 14.461 26.316 19.187 1.00 0.00 H new ATOM 664 N LYS S 43 15.275 22.790 21.675 1.00 0.00 N ATOM 665 CA LYS S 43 14.944 22.367 23.066 1.00 0.00 C ATOM 666 C LYS S 43 15.424 20.934 23.313 1.00 0.00 C ATOM 667 O LYS S 43 15.604 20.161 22.393 1.00 0.00 O ATOM 668 CB LYS S 43 13.420 22.444 23.152 1.00 0.00 C ATOM 669 CG LYS S 43 12.984 23.910 23.170 1.00 0.00 C ATOM 670 CD LYS S 43 12.211 24.231 21.888 1.00 0.00 C ATOM 671 CE LYS S 43 11.128 25.268 22.191 1.00 0.00 C ATOM 672 NZ LYS S 43 10.372 25.415 20.916 1.00 0.00 N ATOM 0 H LYS S 43 14.655 22.427 20.951 1.00 0.00 H new ATOM 0 HA LYS S 43 15.427 22.996 23.814 1.00 0.00 H new ATOM 0 HB2 LYS S 43 12.971 21.930 22.302 1.00 0.00 H new ATOM 0 HB3 LYS S 43 13.070 21.938 24.052 1.00 0.00 H new ATOM 0 HG2 LYS S 43 12.359 24.103 24.042 1.00 0.00 H new ATOM 0 HG3 LYS S 43 13.856 24.558 23.253 1.00 0.00 H new ATOM 0 HD2 LYS S 43 12.891 24.612 21.126 1.00 0.00 H new ATOM 0 HD3 LYS S 43 11.759 23.324 21.487 1.00 0.00 H new ATOM 0 HE2 LYS S 43 10.478 24.935 23.000 1.00 0.00 H new ATOM 0 HE3 LYS S 43 11.565 26.217 22.503 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 9.610 26.111 21.043 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 11.016 25.739 20.166 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 9.962 24.498 20.648 1.00 0.00 H new ATOM 686 N GLY S 44 15.634 20.575 24.550 1.00 0.00 N ATOM 687 CA GLY S 44 16.101 19.193 24.856 1.00 0.00 C ATOM 688 C GLY S 44 15.028 18.187 24.439 1.00 0.00 C ATOM 689 O GLY S 44 14.302 18.397 23.488 1.00 0.00 O ATOM 0 H GLY S 44 15.502 21.179 25.362 1.00 0.00 H new ATOM 0 HA2 GLY S 44 17.032 18.987 24.328 1.00 0.00 H new ATOM 0 HA3 GLY S 44 16.311 19.096 25.921 1.00 0.00 H new TER 693 GLY S 44