USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 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 142:sc= -1.42! USER MOD Set 1.2: S 12 GLN : amide:sc= -4.61! C(o=-6!,f=-16!) USER MOD Single : S 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= -0.901! USER MOD Single : S 5 TYR OH : rot 30:sc= -2.32! USER MOD Single : S 6 SER OG : rot -140:sc= -2.75! USER MOD Single : S 7 SER OG : rot 180:sc= -0.0258 USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot 71:sc= 0.957 USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= -0.174 K(o=-0.17,f=-2.4!) USER MOD Single : S 23 SER OG : rot 180:sc= 0.147 USER MOD Single : S 28 LYS NZ :NH3+ -166:sc= -4.07! (180deg=-4.52!) USER MOD Single : S 29 ASN : amide:sc= -0.305 X(o=-0.3,f=-0.42) USER MOD Single : S 33 GLN : amide:sc= -0.0675 X(o=-0.068,f=0) 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 25.502 9.715 29.183 1.00 0.00 N ATOM 2 CA GLY S 1 26.836 9.103 28.921 1.00 0.00 C ATOM 3 C GLY S 1 27.911 10.190 28.949 1.00 0.00 C ATOM 4 O GLY S 1 28.623 10.349 29.921 1.00 0.00 O ATOM 0 H1 GLY S 1 24.771 8.975 29.164 1.00 0.00 H new ATOM 0 H2 GLY S 1 25.507 10.173 30.117 1.00 0.00 H new ATOM 0 H3 GLY S 1 25.296 10.425 28.451 1.00 0.00 H new ATOM 0 HA2 GLY S 1 27.053 8.343 29.672 1.00 0.00 H new ATOM 0 HA3 GLY S 1 26.835 8.603 27.952 1.00 0.00 H new ATOM 10 N SER S 2 28.034 10.940 27.888 1.00 0.00 N ATOM 11 CA SER S 2 29.064 12.018 27.852 1.00 0.00 C ATOM 12 C SER S 2 28.821 12.938 26.653 1.00 0.00 C ATOM 13 O SER S 2 28.630 14.129 26.801 1.00 0.00 O ATOM 14 CB SER S 2 30.398 11.288 27.710 1.00 0.00 C ATOM 15 OG SER S 2 30.851 11.391 26.367 1.00 0.00 O ATOM 0 H SER S 2 27.466 10.853 27.045 1.00 0.00 H new ATOM 0 HA SER S 2 29.039 12.645 28.743 1.00 0.00 H new ATOM 0 HB2 SER S 2 31.135 11.719 28.388 1.00 0.00 H new ATOM 0 HB3 SER S 2 30.283 10.240 27.988 1.00 0.00 H new ATOM 0 HG SER S 2 31.708 10.925 26.274 1.00 0.00 H new ATOM 21 N ALA S 3 28.824 12.397 25.466 1.00 0.00 N ATOM 22 CA ALA S 3 28.591 13.244 24.261 1.00 0.00 C ATOM 23 C ALA S 3 28.824 12.434 22.982 1.00 0.00 C ATOM 24 O ALA S 3 29.485 11.414 22.992 1.00 0.00 O ATOM 25 CB ALA S 3 29.613 14.376 24.370 1.00 0.00 C ATOM 0 H ALA S 3 28.977 11.406 25.278 1.00 0.00 H new ATOM 0 HA ALA S 3 27.568 13.617 24.215 1.00 0.00 H new ATOM 0 HB1 ALA S 3 29.506 15.046 23.517 1.00 0.00 H new ATOM 0 HB2 ALA S 3 29.443 14.932 25.292 1.00 0.00 H new ATOM 0 HB3 ALA S 3 30.620 13.958 24.379 1.00 0.00 H new ATOM 31 N ASP S 4 28.287 12.884 21.882 1.00 0.00 N ATOM 32 CA ASP S 4 28.474 12.146 20.598 1.00 0.00 C ATOM 33 C ASP S 4 29.217 13.022 19.586 1.00 0.00 C ATOM 34 O ASP S 4 30.427 13.068 19.564 1.00 0.00 O ATOM 35 CB ASP S 4 27.067 11.812 20.074 1.00 0.00 C ATOM 36 CG ASP S 4 26.071 12.900 20.493 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.216 14.018 20.027 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.184 12.595 21.273 1.00 0.00 O ATOM 0 H ASP S 4 27.725 13.733 21.815 1.00 0.00 H new ATOM 0 HA ASP S 4 29.064 11.242 20.749 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.087 11.727 18.988 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.746 10.846 20.464 1.00 0.00 H new ATOM 43 N TYR S 5 28.489 13.698 18.744 1.00 0.00 N ATOM 44 CA TYR S 5 29.121 14.559 17.698 1.00 0.00 C ATOM 45 C TYR S 5 30.173 15.483 18.300 1.00 0.00 C ATOM 46 O TYR S 5 31.119 15.846 17.629 1.00 0.00 O ATOM 47 CB TYR S 5 27.969 15.391 17.134 1.00 0.00 C ATOM 48 CG TYR S 5 26.803 14.487 16.846 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.016 13.271 16.193 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.513 14.860 17.238 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.934 12.423 15.928 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.431 14.015 16.976 1.00 0.00 C ATOM 53 CZ TYR S 5 24.641 12.794 16.319 1.00 0.00 C ATOM 54 OH TYR S 5 23.573 11.958 16.059 1.00 0.00 O ATOM 0 H TYR S 5 27.469 13.693 18.733 1.00 0.00 H new ATOM 0 HA TYR S 5 29.628 13.960 16.941 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.679 16.163 17.847 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.284 15.900 16.223 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.013 12.985 15.893 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.353 15.801 17.743 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.096 11.483 15.422 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.435 14.302 17.279 1.00 0.00 H new ATOM 0 HH TYR S 5 23.879 11.027 16.059 1.00 0.00 H new ATOM 64 N SER S 6 29.992 15.858 19.549 1.00 0.00 N ATOM 65 CA SER S 6 30.948 16.775 20.260 1.00 0.00 C ATOM 66 C SER S 6 32.181 17.097 19.413 1.00 0.00 C ATOM 67 O SER S 6 32.420 18.236 19.065 1.00 0.00 O ATOM 68 CB SER S 6 31.353 16.012 21.520 1.00 0.00 C ATOM 69 OG SER S 6 30.571 16.467 22.617 1.00 0.00 O ATOM 0 H SER S 6 29.201 15.559 20.119 1.00 0.00 H new ATOM 0 HA SER S 6 30.483 17.737 20.476 1.00 0.00 H new ATOM 0 HB2 SER S 6 31.207 14.942 21.374 1.00 0.00 H new ATOM 0 HB3 SER S 6 32.413 16.164 21.726 1.00 0.00 H new ATOM 0 HG SER S 6 31.134 16.530 23.416 1.00 0.00 H new ATOM 75 N SER S 7 32.966 16.110 19.071 1.00 0.00 N ATOM 76 CA SER S 7 34.170 16.393 18.242 1.00 0.00 C ATOM 77 C SER S 7 34.574 15.178 17.397 1.00 0.00 C ATOM 78 O SER S 7 35.725 14.789 17.389 1.00 0.00 O ATOM 79 CB SER S 7 35.276 16.730 19.246 1.00 0.00 C ATOM 80 OG SER S 7 34.816 16.471 20.568 1.00 0.00 O ATOM 0 H SER S 7 32.827 15.132 19.327 1.00 0.00 H new ATOM 0 HA SER S 7 33.982 17.204 17.538 1.00 0.00 H new ATOM 0 HB2 SER S 7 36.165 16.135 19.036 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.563 17.777 19.149 1.00 0.00 H new ATOM 0 HG SER S 7 35.525 16.686 21.209 1.00 0.00 H new ATOM 86 N LEU S 8 33.664 14.580 16.661 1.00 0.00 N ATOM 87 CA LEU S 8 34.093 13.413 15.818 1.00 0.00 C ATOM 88 C LEU S 8 34.926 13.940 14.659 1.00 0.00 C ATOM 89 O LEU S 8 34.934 15.121 14.378 1.00 0.00 O ATOM 90 CB LEU S 8 32.841 12.706 15.241 1.00 0.00 C ATOM 91 CG LEU S 8 31.583 13.030 16.039 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.462 12.076 15.621 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.890 12.833 17.515 1.00 0.00 C ATOM 0 H LEU S 8 32.678 14.836 16.606 1.00 0.00 H new ATOM 0 HA LEU S 8 34.668 12.711 16.421 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.700 13.008 14.203 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.002 11.628 15.240 1.00 0.00 H new ATOM 0 HG LEU S 8 31.270 14.057 15.854 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.560 12.304 16.189 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.260 12.196 14.556 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.766 11.048 15.819 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.002 13.060 18.105 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.187 11.799 17.690 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.701 13.499 17.810 1.00 0.00 H new ATOM 105 N THR S 9 35.606 13.083 13.963 1.00 0.00 N ATOM 106 CA THR S 9 36.399 13.561 12.805 1.00 0.00 C ATOM 107 C THR S 9 35.426 13.860 11.663 1.00 0.00 C ATOM 108 O THR S 9 34.349 13.298 11.596 1.00 0.00 O ATOM 109 CB THR S 9 37.331 12.403 12.435 1.00 0.00 C ATOM 110 OG1 THR S 9 37.002 11.260 13.214 1.00 0.00 O ATOM 111 CG2 THR S 9 38.780 12.809 12.707 1.00 0.00 C ATOM 0 H THR S 9 35.648 12.080 14.143 1.00 0.00 H new ATOM 0 HA THR S 9 36.974 14.463 13.016 1.00 0.00 H new ATOM 0 HB THR S 9 37.213 12.165 11.378 1.00 0.00 H new ATOM 0 HG1 THR S 9 37.080 10.454 12.662 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.444 11.986 12.444 1.00 0.00 H new ATOM 0 HG22 THR S 9 39.031 13.684 12.107 1.00 0.00 H new ATOM 0 HG23 THR S 9 38.899 13.047 13.764 1.00 0.00 H new ATOM 119 N VAL S 10 35.777 14.737 10.771 1.00 0.00 N ATOM 120 CA VAL S 10 34.843 15.058 9.666 1.00 0.00 C ATOM 121 C VAL S 10 34.335 13.761 9.038 1.00 0.00 C ATOM 122 O VAL S 10 33.243 13.697 8.507 1.00 0.00 O ATOM 123 CB VAL S 10 35.686 15.861 8.680 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.944 15.072 8.320 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.870 16.128 7.422 1.00 0.00 C ATOM 0 H VAL S 10 36.663 15.242 10.759 1.00 0.00 H new ATOM 0 HA VAL S 10 33.964 15.616 9.988 1.00 0.00 H new ATOM 0 HB VAL S 10 35.976 16.809 9.134 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.545 15.647 7.616 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.525 14.882 9.222 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.660 14.123 7.865 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.469 16.702 6.715 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.581 15.180 6.968 1.00 0.00 H new ATOM 0 HG23 VAL S 10 33.975 16.693 7.682 1.00 0.00 H new ATOM 135 N VAL S 11 35.117 12.722 9.113 1.00 0.00 N ATOM 136 CA VAL S 11 34.683 11.418 8.541 1.00 0.00 C ATOM 137 C VAL S 11 33.499 10.853 9.341 1.00 0.00 C ATOM 138 O VAL S 11 32.528 10.378 8.777 1.00 0.00 O ATOM 139 CB VAL S 11 35.912 10.512 8.670 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.487 9.043 8.631 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.873 10.792 7.512 1.00 0.00 C ATOM 0 H VAL S 11 36.040 12.719 9.547 1.00 0.00 H new ATOM 0 HA VAL S 11 34.346 11.505 7.508 1.00 0.00 H new ATOM 0 HB VAL S 11 36.407 10.716 9.619 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.367 8.407 8.723 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.804 8.840 9.456 1.00 0.00 H new ATOM 0 HG13 VAL S 11 34.986 8.834 7.686 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.748 10.149 7.602 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.371 10.591 6.566 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.185 11.836 7.543 1.00 0.00 H new ATOM 151 N GLN S 12 33.560 10.898 10.648 1.00 0.00 N ATOM 152 CA GLN S 12 32.414 10.346 11.442 1.00 0.00 C ATOM 153 C GLN S 12 31.217 11.282 11.333 1.00 0.00 C ATOM 154 O GLN S 12 30.108 10.849 11.102 1.00 0.00 O ATOM 155 CB GLN S 12 32.825 10.229 12.929 1.00 0.00 C ATOM 156 CG GLN S 12 34.323 10.441 13.140 1.00 0.00 C ATOM 157 CD GLN S 12 35.114 9.464 12.266 1.00 0.00 C ATOM 158 OE1 GLN S 12 36.057 9.849 11.603 1.00 0.00 O ATOM 159 NE2 GLN S 12 34.766 8.207 12.235 1.00 0.00 N ATOM 0 H GLN S 12 34.333 11.283 11.192 1.00 0.00 H new ATOM 0 HA GLN S 12 32.149 9.363 11.052 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.271 10.963 13.515 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.544 9.245 13.304 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.593 11.467 12.890 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.576 10.291 14.190 1.00 0.00 H new ATOM 0 HE21 GLN S 12 33.975 7.883 12.791 1.00 0.00 H new ATOM 0 HE22 GLN S 12 35.285 7.548 11.655 1.00 0.00 H new ATOM 168 N LEU S 13 31.425 12.563 11.478 1.00 0.00 N ATOM 169 CA LEU S 13 30.268 13.497 11.379 1.00 0.00 C ATOM 170 C LEU S 13 29.590 13.286 10.026 1.00 0.00 C ATOM 171 O LEU S 13 28.376 13.193 9.929 1.00 0.00 O ATOM 172 CB LEU S 13 30.867 14.906 11.483 1.00 0.00 C ATOM 173 CG LEU S 13 31.149 15.257 12.947 1.00 0.00 C ATOM 174 CD1 LEU S 13 32.638 15.098 13.239 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.746 16.710 13.206 1.00 0.00 C ATOM 0 H LEU S 13 32.330 12.997 11.658 1.00 0.00 H new ATOM 0 HA LEU S 13 29.520 13.338 12.156 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.789 14.960 10.905 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.179 15.634 11.054 1.00 0.00 H new ATOM 0 HG LEU S 13 30.577 14.590 13.591 1.00 0.00 H new ATOM 0 HD11 LEU S 13 32.833 15.349 14.282 1.00 0.00 H new ATOM 0 HD12 LEU S 13 32.937 14.067 13.052 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.209 15.765 12.592 1.00 0.00 H new ATOM 0 HD21 LEU S 13 30.946 16.963 14.247 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.322 17.369 12.556 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.683 16.835 13.000 1.00 0.00 H new ATOM 187 N LYS S 14 30.366 13.170 8.984 1.00 0.00 N ATOM 188 CA LYS S 14 29.772 12.926 7.645 1.00 0.00 C ATOM 189 C LYS S 14 29.118 11.543 7.628 1.00 0.00 C ATOM 190 O LYS S 14 28.126 11.323 6.962 1.00 0.00 O ATOM 191 CB LYS S 14 30.946 12.980 6.665 1.00 0.00 C ATOM 192 CG LYS S 14 30.414 13.107 5.236 1.00 0.00 C ATOM 193 CD LYS S 14 30.944 11.951 4.387 1.00 0.00 C ATOM 194 CE LYS S 14 30.183 11.898 3.059 1.00 0.00 C ATOM 195 NZ LYS S 14 30.403 10.517 2.546 1.00 0.00 N ATOM 0 H LYS S 14 31.384 13.234 9.004 1.00 0.00 H new ATOM 0 HA LYS S 14 29.005 13.656 7.386 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.591 13.826 6.901 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.554 12.080 6.759 1.00 0.00 H new ATOM 0 HG2 LYS S 14 29.324 13.098 5.241 1.00 0.00 H new ATOM 0 HG3 LYS S 14 30.723 14.059 4.805 1.00 0.00 H new ATOM 0 HD2 LYS S 14 32.010 12.082 4.202 1.00 0.00 H new ATOM 0 HD3 LYS S 14 30.827 11.009 4.923 1.00 0.00 H new ATOM 0 HE2 LYS S 14 29.122 12.101 3.203 1.00 0.00 H new ATOM 0 HE3 LYS S 14 30.558 12.644 2.359 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 29.912 10.402 1.637 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 31.421 10.355 2.412 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 30.030 9.829 3.231 1.00 0.00 H new ATOM 209 N ASP S 15 29.669 10.603 8.356 1.00 0.00 N ATOM 210 CA ASP S 15 29.068 9.238 8.369 1.00 0.00 C ATOM 211 C ASP S 15 27.717 9.245 9.098 1.00 0.00 C ATOM 212 O ASP S 15 26.728 8.757 8.582 1.00 0.00 O ATOM 213 CB ASP S 15 30.078 8.374 9.124 1.00 0.00 C ATOM 214 CG ASP S 15 30.677 7.337 8.172 1.00 0.00 C ATOM 215 OD1 ASP S 15 30.894 7.675 7.020 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.910 6.224 8.611 1.00 0.00 O ATOM 0 H ASP S 15 30.500 10.722 8.935 1.00 0.00 H new ATOM 0 HA ASP S 15 28.875 8.866 7.363 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.868 8.999 9.541 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.591 7.875 9.962 1.00 0.00 H new ATOM 221 N LEU S 16 27.649 9.795 10.288 1.00 0.00 N ATOM 222 CA LEU S 16 26.337 9.805 10.994 1.00 0.00 C ATOM 223 C LEU S 16 25.317 10.600 10.184 1.00 0.00 C ATOM 224 O LEU S 16 24.197 10.170 9.998 1.00 0.00 O ATOM 225 CB LEU S 16 26.526 10.468 12.376 1.00 0.00 C ATOM 226 CG LEU S 16 27.682 11.471 12.409 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.204 12.750 13.085 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.831 10.881 13.232 1.00 0.00 C ATOM 0 H LEU S 16 28.427 10.226 10.787 1.00 0.00 H new ATOM 0 HA LEU S 16 25.975 8.784 11.113 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.604 10.976 12.657 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.704 9.694 13.122 1.00 0.00 H new ATOM 0 HG LEU S 16 28.019 11.684 11.394 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.019 13.473 13.114 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.369 13.168 12.523 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.881 12.525 14.102 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.659 11.589 13.261 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.487 10.683 14.247 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.166 9.950 12.774 1.00 0.00 H new ATOM 240 N LEU S 17 25.690 11.750 9.693 1.00 0.00 N ATOM 241 CA LEU S 17 24.725 12.556 8.902 1.00 0.00 C ATOM 242 C LEU S 17 24.423 11.865 7.578 1.00 0.00 C ATOM 243 O LEU S 17 23.309 11.911 7.088 1.00 0.00 O ATOM 244 CB LEU S 17 25.414 13.903 8.717 1.00 0.00 C ATOM 245 CG LEU S 17 25.101 14.800 9.920 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.379 16.251 9.576 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.644 14.675 10.372 1.00 0.00 C ATOM 0 H LEU S 17 26.616 12.162 9.806 1.00 0.00 H new ATOM 0 HA LEU S 17 23.759 12.676 9.392 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.491 13.764 8.623 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.072 14.376 7.797 1.00 0.00 H new ATOM 0 HG LEU S 17 25.744 14.470 10.736 1.00 0.00 H new ATOM 0 HD11 LEU S 17 25.153 16.879 10.438 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.429 16.367 9.308 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.755 16.552 8.735 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.471 15.329 11.227 1.00 0.00 H new ATOM 0 HD22 LEU S 17 22.983 14.963 9.554 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.439 13.643 10.657 1.00 0.00 H new ATOM 259 N THR S 18 25.380 11.189 7.010 1.00 0.00 N ATOM 260 CA THR S 18 25.093 10.469 5.747 1.00 0.00 C ATOM 261 C THR S 18 23.974 9.471 6.039 1.00 0.00 C ATOM 262 O THR S 18 23.021 9.343 5.295 1.00 0.00 O ATOM 263 CB THR S 18 26.391 9.745 5.383 1.00 0.00 C ATOM 264 OG1 THR S 18 27.301 10.671 4.808 1.00 0.00 O ATOM 265 CG2 THR S 18 26.092 8.631 4.379 1.00 0.00 C ATOM 0 H THR S 18 26.334 11.106 7.361 1.00 0.00 H new ATOM 0 HA THR S 18 24.779 11.119 4.930 1.00 0.00 H new ATOM 0 HB THR S 18 26.831 9.312 6.282 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.631 11.280 5.502 1.00 0.00 H new ATOM 0 HG21 THR S 18 27.017 8.116 4.121 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.393 7.921 4.821 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.652 9.061 3.479 1.00 0.00 H new ATOM 273 N LYS S 19 24.077 8.784 7.147 1.00 0.00 N ATOM 274 CA LYS S 19 23.015 7.812 7.531 1.00 0.00 C ATOM 275 C LYS S 19 21.819 8.559 8.141 1.00 0.00 C ATOM 276 O LYS S 19 20.745 8.011 8.291 1.00 0.00 O ATOM 277 CB LYS S 19 23.667 6.900 8.571 1.00 0.00 C ATOM 278 CG LYS S 19 23.448 5.438 8.175 1.00 0.00 C ATOM 279 CD LYS S 19 24.789 4.803 7.802 1.00 0.00 C ATOM 280 CE LYS S 19 25.422 4.178 9.046 1.00 0.00 C ATOM 281 NZ LYS S 19 26.693 4.929 9.249 1.00 0.00 N ATOM 0 H LYS S 19 24.854 8.856 7.803 1.00 0.00 H new ATOM 0 HA LYS S 19 22.639 7.247 6.678 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.734 7.113 8.640 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.240 7.089 9.556 1.00 0.00 H new ATOM 0 HG2 LYS S 19 22.992 4.891 9.000 1.00 0.00 H new ATOM 0 HG3 LYS S 19 22.758 5.378 7.333 1.00 0.00 H new ATOM 0 HD2 LYS S 19 24.642 4.043 7.035 1.00 0.00 H new ATOM 0 HD3 LYS S 19 25.455 5.556 7.381 1.00 0.00 H new ATOM 0 HE2 LYS S 19 24.766 4.270 9.912 1.00 0.00 H new ATOM 0 HE3 LYS S 19 25.611 3.114 8.901 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 27.186 4.557 10.086 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 27.300 4.817 8.412 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 26.482 5.937 9.391 1.00 0.00 H new ATOM 295 N ARG S 20 22.002 9.805 8.503 1.00 0.00 N ATOM 296 CA ARG S 20 20.881 10.584 9.113 1.00 0.00 C ATOM 297 C ARG S 20 20.038 11.247 8.022 1.00 0.00 C ATOM 298 O ARG S 20 19.081 11.941 8.304 1.00 0.00 O ATOM 299 CB ARG S 20 21.569 11.664 9.958 1.00 0.00 C ATOM 300 CG ARG S 20 20.947 11.717 11.353 1.00 0.00 C ATOM 301 CD ARG S 20 21.412 12.992 12.063 1.00 0.00 C ATOM 302 NE ARG S 20 20.605 13.051 13.313 1.00 0.00 N ATOM 303 CZ ARG S 20 21.163 13.419 14.434 1.00 0.00 C ATOM 304 NH1 ARG S 20 21.309 12.557 15.404 1.00 0.00 N ATOM 305 NH2 ARG S 20 21.572 14.647 14.587 1.00 0.00 N ATOM 0 H ARG S 20 22.879 10.316 8.402 1.00 0.00 H new ATOM 0 HA ARG S 20 20.216 9.950 9.699 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.635 11.452 10.035 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.472 12.634 9.471 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.860 11.703 11.280 1.00 0.00 H new ATOM 0 HG3 ARG S 20 21.239 10.839 11.928 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.479 12.955 12.283 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.245 13.873 11.443 1.00 0.00 H new ATOM 0 HE ARG S 20 19.616 12.804 13.293 1.00 0.00 H new ATOM 0 HH11 ARG S 20 20.987 11.596 15.285 1.00 0.00 H new ATOM 0 HH12 ARG S 20 21.745 12.844 16.280 1.00 0.00 H new ATOM 0 HH21 ARG S 20 21.456 15.321 13.830 1.00 0.00 H new ATOM 0 HH22 ARG S 20 22.008 14.934 15.463 1.00 0.00 H new ATOM 319 N ASN S 21 20.396 11.068 6.779 1.00 0.00 N ATOM 320 CA ASN S 21 19.623 11.722 5.692 1.00 0.00 C ATOM 321 C ASN S 21 19.831 13.223 5.819 1.00 0.00 C ATOM 322 O ASN S 21 19.036 14.025 5.370 1.00 0.00 O ATOM 323 CB ASN S 21 18.162 11.347 5.943 1.00 0.00 C ATOM 324 CG ASN S 21 17.404 11.334 4.615 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.950 11.685 3.587 1.00 0.00 O ATOM 326 ND2 ASN S 21 16.159 10.943 4.590 1.00 0.00 N ATOM 0 H ASN S 21 21.186 10.500 6.473 1.00 0.00 H new ATOM 0 HA ASN S 21 19.928 11.414 4.692 1.00 0.00 H new ATOM 0 HB2 ASN S 21 18.103 10.367 6.417 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.705 12.061 6.628 1.00 0.00 H new ATOM 0 HD21 ASN S 21 15.645 10.932 3.709 1.00 0.00 H new ATOM 0 HD22 ASN S 21 15.700 10.648 5.452 1.00 0.00 H new ATOM 333 N LEU S 22 20.907 13.595 6.454 1.00 0.00 N ATOM 334 CA LEU S 22 21.208 15.032 6.657 1.00 0.00 C ATOM 335 C LEU S 22 22.721 15.219 6.680 1.00 0.00 C ATOM 336 O LEU S 22 23.325 15.183 7.720 1.00 0.00 O ATOM 337 CB LEU S 22 20.601 15.353 8.029 1.00 0.00 C ATOM 338 CG LEU S 22 20.697 16.855 8.329 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.094 17.181 8.861 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.434 17.663 7.053 1.00 0.00 C ATOM 0 H LEU S 22 21.597 12.953 6.844 1.00 0.00 H new ATOM 0 HA LEU S 22 20.809 15.678 5.875 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.558 15.039 8.053 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.121 14.789 8.803 1.00 0.00 H new ATOM 0 HG LEU S 22 19.950 17.118 9.078 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.162 18.248 9.074 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.276 16.616 9.775 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.840 16.912 8.113 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.504 18.728 7.276 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.174 17.401 6.297 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.436 17.436 6.678 1.00 0.00 H new ATOM 352 N SER S 23 23.343 15.388 5.548 1.00 0.00 N ATOM 353 CA SER S 23 24.820 15.541 5.531 1.00 0.00 C ATOM 354 C SER S 23 25.272 16.592 6.531 1.00 0.00 C ATOM 355 O SER S 23 24.501 17.091 7.308 1.00 0.00 O ATOM 356 CB SER S 23 25.173 15.986 4.128 1.00 0.00 C ATOM 357 OG SER S 23 24.119 15.636 3.239 1.00 0.00 O ATOM 0 H SER S 23 22.891 15.427 4.634 1.00 0.00 H new ATOM 0 HA SER S 23 25.311 14.607 5.803 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.337 17.063 4.108 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.103 15.515 3.809 1.00 0.00 H new ATOM 0 HG SER S 23 24.347 15.926 2.331 1.00 0.00 H new ATOM 363 N VAL S 24 26.523 16.936 6.516 1.00 0.00 N ATOM 364 CA VAL S 24 27.010 17.955 7.482 1.00 0.00 C ATOM 365 C VAL S 24 27.366 19.255 6.759 1.00 0.00 C ATOM 366 O VAL S 24 27.600 19.271 5.569 1.00 0.00 O ATOM 367 CB VAL S 24 28.252 17.364 8.165 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.990 17.252 9.664 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.581 15.969 7.616 1.00 0.00 C ATOM 0 H VAL S 24 27.228 16.560 5.882 1.00 0.00 H new ATOM 0 HA VAL S 24 26.239 18.193 8.214 1.00 0.00 H new ATOM 0 HB VAL S 24 29.097 18.023 7.966 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.868 16.833 10.156 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.783 18.241 10.072 1.00 0.00 H new ATOM 0 HG13 VAL S 24 27.132 16.602 9.836 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.465 15.579 8.120 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.738 15.301 7.792 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.774 16.036 6.545 1.00 0.00 H new ATOM 379 N GLY S 25 27.389 20.342 7.481 1.00 0.00 N ATOM 380 CA GLY S 25 27.715 21.671 6.872 1.00 0.00 C ATOM 381 C GLY S 25 28.924 21.568 5.935 1.00 0.00 C ATOM 382 O GLY S 25 28.841 21.035 4.847 1.00 0.00 O ATOM 0 H GLY S 25 27.193 20.370 8.482 1.00 0.00 H new ATOM 0 HA2 GLY S 25 26.853 22.042 6.318 1.00 0.00 H new ATOM 0 HA3 GLY S 25 27.923 22.394 7.660 1.00 0.00 H new ATOM 386 N GLY S 26 30.042 22.104 6.339 1.00 0.00 N ATOM 387 CA GLY S 26 31.248 22.059 5.462 1.00 0.00 C ATOM 388 C GLY S 26 32.512 21.880 6.308 1.00 0.00 C ATOM 389 O GLY S 26 33.015 20.785 6.458 1.00 0.00 O ATOM 0 H GLY S 26 30.174 22.571 7.236 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.159 21.238 4.751 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.318 22.978 4.881 1.00 0.00 H new ATOM 393 N LEU S 27 33.041 22.946 6.852 1.00 0.00 N ATOM 394 CA LEU S 27 34.285 22.813 7.668 1.00 0.00 C ATOM 395 C LEU S 27 34.032 21.928 8.891 1.00 0.00 C ATOM 396 O LEU S 27 32.903 21.648 9.255 1.00 0.00 O ATOM 397 CB LEU S 27 34.676 24.234 8.095 1.00 0.00 C ATOM 398 CG LEU S 27 33.441 25.014 8.535 1.00 0.00 C ATOM 399 CD1 LEU S 27 33.714 25.682 9.885 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.128 26.087 7.490 1.00 0.00 C ATOM 0 H LEU S 27 32.670 23.893 6.768 1.00 0.00 H new ATOM 0 HA LEU S 27 35.085 22.343 7.096 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.397 24.190 8.912 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.163 24.749 7.267 1.00 0.00 H new ATOM 0 HG LEU S 27 32.593 24.336 8.632 1.00 0.00 H new ATOM 0 HD11 LEU S 27 32.832 26.240 10.200 1.00 0.00 H new ATOM 0 HD12 LEU S 27 33.946 24.919 10.628 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.559 26.364 9.789 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.246 26.649 7.798 1.00 0.00 H new ATOM 0 HD22 LEU S 27 33.977 26.765 7.399 1.00 0.00 H new ATOM 0 HD23 LEU S 27 32.938 25.613 6.527 1.00 0.00 H new ATOM 412 N LYS S 28 35.082 21.470 9.516 1.00 0.00 N ATOM 413 CA LYS S 28 34.921 20.584 10.702 1.00 0.00 C ATOM 414 C LYS S 28 33.982 21.213 11.737 1.00 0.00 C ATOM 415 O LYS S 28 33.088 20.563 12.242 1.00 0.00 O ATOM 416 CB LYS S 28 36.330 20.428 11.274 1.00 0.00 C ATOM 417 CG LYS S 28 36.289 19.491 12.484 1.00 0.00 C ATOM 418 CD LYS S 28 36.114 18.045 12.011 1.00 0.00 C ATOM 419 CE LYS S 28 35.031 17.361 12.854 1.00 0.00 C ATOM 420 NZ LYS S 28 33.755 17.999 12.433 1.00 0.00 N ATOM 0 H LYS S 28 36.047 21.672 9.255 1.00 0.00 H new ATOM 0 HA LYS S 28 34.478 19.625 10.433 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.001 20.028 10.513 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.725 21.401 11.567 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.209 19.586 13.061 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.468 19.770 13.144 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.836 18.027 10.957 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.056 17.505 12.101 1.00 0.00 H new ATOM 0 HE2 LYS S 28 35.012 16.286 12.676 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.211 17.504 13.919 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 33.007 17.764 13.117 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 33.879 19.031 12.396 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 33.486 17.649 11.492 1.00 0.00 H new ATOM 434 N ASN S 29 34.163 22.463 12.066 1.00 0.00 N ATOM 435 CA ASN S 29 33.256 23.080 13.073 1.00 0.00 C ATOM 436 C ASN S 29 31.822 23.075 12.550 1.00 0.00 C ATOM 437 O ASN S 29 30.895 22.780 13.275 1.00 0.00 O ATOM 438 CB ASN S 29 33.750 24.508 13.279 1.00 0.00 C ATOM 439 CG ASN S 29 35.272 24.506 13.441 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.984 25.016 12.598 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.804 23.952 14.496 1.00 0.00 N ATOM 0 H ASN S 29 34.887 23.074 11.688 1.00 0.00 H new ATOM 0 HA ASN S 29 33.263 22.528 14.013 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.465 25.128 12.429 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.281 24.942 14.162 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.817 23.947 14.613 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.207 23.524 15.203 1.00 0.00 H new ATOM 448 N GLU S 30 31.622 23.381 11.295 1.00 0.00 N ATOM 449 CA GLU S 30 30.232 23.360 10.761 1.00 0.00 C ATOM 450 C GLU S 30 29.644 21.976 11.007 1.00 0.00 C ATOM 451 O GLU S 30 28.504 21.836 11.399 1.00 0.00 O ATOM 452 CB GLU S 30 30.346 23.637 9.263 1.00 0.00 C ATOM 453 CG GLU S 30 30.457 25.144 9.028 1.00 0.00 C ATOM 454 CD GLU S 30 29.070 25.782 9.126 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.623 26.012 10.238 1.00 0.00 O ATOM 456 OE2 GLU S 30 28.478 26.030 8.089 1.00 0.00 O ATOM 0 H GLU S 30 32.349 23.640 10.628 1.00 0.00 H new ATOM 0 HA GLU S 30 29.588 24.098 11.238 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.220 23.130 8.854 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.475 23.241 8.742 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.126 25.589 9.765 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.889 25.338 8.046 1.00 0.00 H new ATOM 463 N LEU S 31 30.425 20.946 10.806 1.00 0.00 N ATOM 464 CA LEU S 31 29.916 19.580 11.061 1.00 0.00 C ATOM 465 C LEU S 31 29.536 19.467 12.532 1.00 0.00 C ATOM 466 O LEU S 31 28.458 19.037 12.880 1.00 0.00 O ATOM 467 CB LEU S 31 31.108 18.668 10.755 1.00 0.00 C ATOM 468 CG LEU S 31 31.433 18.616 9.251 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.100 17.220 8.720 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.638 19.674 8.464 1.00 0.00 C ATOM 0 H LEU S 31 31.389 20.999 10.477 1.00 0.00 H new ATOM 0 HA LEU S 31 29.040 19.325 10.465 1.00 0.00 H new ATOM 0 HB2 LEU S 31 31.983 19.021 11.301 1.00 0.00 H new ATOM 0 HB3 LEU S 31 30.894 17.661 11.113 1.00 0.00 H new ATOM 0 HG LEU S 31 32.493 18.831 9.118 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.327 17.172 7.655 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.695 16.477 9.251 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.041 17.015 8.875 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.893 19.608 7.406 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.570 19.496 8.592 1.00 0.00 H new ATOM 0 HD23 LEU S 31 30.888 20.668 8.836 1.00 0.00 H new ATOM 482 N VAL S 32 30.414 19.883 13.397 1.00 0.00 N ATOM 483 CA VAL S 32 30.115 19.826 14.851 1.00 0.00 C ATOM 484 C VAL S 32 28.837 20.627 15.141 1.00 0.00 C ATOM 485 O VAL S 32 27.954 20.183 15.858 1.00 0.00 O ATOM 486 CB VAL S 32 31.382 20.435 15.499 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.068 21.712 16.295 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.015 19.400 16.433 1.00 0.00 C ATOM 0 H VAL S 32 31.330 20.262 13.158 1.00 0.00 H new ATOM 0 HA VAL S 32 29.918 18.827 15.240 1.00 0.00 H new ATOM 0 HB VAL S 32 32.070 20.705 14.698 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.987 22.104 16.732 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.635 22.459 15.629 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.359 21.480 17.090 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.908 19.823 16.893 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.301 19.127 17.210 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.287 18.512 15.862 1.00 0.00 H new ATOM 498 N GLN S 33 28.727 21.794 14.574 1.00 0.00 N ATOM 499 CA GLN S 33 27.515 22.627 14.797 1.00 0.00 C ATOM 500 C GLN S 33 26.284 21.974 14.165 1.00 0.00 C ATOM 501 O GLN S 33 25.194 22.059 14.690 1.00 0.00 O ATOM 502 CB GLN S 33 27.821 23.961 14.116 1.00 0.00 C ATOM 503 CG GLN S 33 28.852 24.732 14.942 1.00 0.00 C ATOM 504 CD GLN S 33 28.214 26.006 15.498 1.00 0.00 C ATOM 505 OE1 GLN S 33 28.748 27.087 15.339 1.00 0.00 O ATOM 506 NE2 GLN S 33 27.085 25.927 16.148 1.00 0.00 N ATOM 0 H GLN S 33 29.429 22.209 13.962 1.00 0.00 H new ATOM 0 HA GLN S 33 27.294 22.747 15.858 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.202 23.788 13.109 1.00 0.00 H new ATOM 0 HB3 GLN S 33 26.908 24.548 14.015 1.00 0.00 H new ATOM 0 HG2 GLN S 33 29.217 24.110 15.759 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.713 24.984 14.324 1.00 0.00 H new ATOM 0 HE21 GLN S 33 26.636 25.021 16.282 1.00 0.00 H new ATOM 0 HE22 GLN S 33 26.652 26.771 16.522 1.00 0.00 H new ATOM 515 N ARG S 34 26.434 21.334 13.035 1.00 0.00 N ATOM 516 CA ARG S 34 25.243 20.708 12.393 1.00 0.00 C ATOM 517 C ARG S 34 24.730 19.527 13.224 1.00 0.00 C ATOM 518 O ARG S 34 23.542 19.380 13.422 1.00 0.00 O ATOM 519 CB ARG S 34 25.701 20.222 11.012 1.00 0.00 C ATOM 520 CG ARG S 34 24.621 19.296 10.438 1.00 0.00 C ATOM 521 CD ARG S 34 24.477 19.520 8.931 1.00 0.00 C ATOM 522 NE ARG S 34 23.619 20.729 8.802 1.00 0.00 N ATOM 523 CZ ARG S 34 24.043 21.765 8.132 1.00 0.00 C ATOM 524 NH1 ARG S 34 24.715 21.597 7.026 1.00 0.00 N ATOM 525 NH2 ARG S 34 23.797 22.970 8.568 1.00 0.00 N ATOM 0 H ARG S 34 27.316 21.219 12.536 1.00 0.00 H new ATOM 0 HA ARG S 34 24.425 21.424 12.315 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.865 21.070 10.347 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.650 19.692 11.093 1.00 0.00 H new ATOM 0 HG2 ARG S 34 24.882 18.256 10.635 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.669 19.485 10.934 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.448 19.673 8.460 1.00 0.00 H new ATOM 0 HD3 ARG S 34 24.020 18.658 8.446 1.00 0.00 H new ATOM 0 HE ARG S 34 22.697 20.748 9.238 1.00 0.00 H new ATOM 0 HH11 ARG S 34 24.909 20.655 6.685 1.00 0.00 H new ATOM 0 HH12 ARG S 34 25.046 22.407 6.502 1.00 0.00 H new ATOM 0 HH21 ARG S 34 23.273 23.102 9.433 1.00 0.00 H new ATOM 0 HH22 ARG S 34 24.129 23.780 8.044 1.00 0.00 H new ATOM 539 N LEU S 35 25.598 18.679 13.711 1.00 0.00 N ATOM 540 CA LEU S 35 25.094 17.526 14.516 1.00 0.00 C ATOM 541 C LEU S 35 24.558 18.013 15.860 1.00 0.00 C ATOM 542 O LEU S 35 23.491 17.629 16.287 1.00 0.00 O ATOM 543 CB LEU S 35 26.270 16.584 14.782 1.00 0.00 C ATOM 544 CG LEU S 35 27.124 16.382 13.541 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.317 15.501 13.897 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.301 15.690 12.473 1.00 0.00 C ATOM 0 H LEU S 35 26.610 18.731 13.591 1.00 0.00 H new ATOM 0 HA LEU S 35 24.295 17.023 13.971 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.886 16.989 15.585 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.893 15.620 15.125 1.00 0.00 H new ATOM 0 HG LEU S 35 27.470 17.347 13.171 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.935 15.351 13.012 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.908 15.985 14.675 1.00 0.00 H new ATOM 0 HD13 LEU S 35 27.962 14.536 14.259 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.911 15.544 11.582 1.00 0.00 H new ATOM 0 HD22 LEU S 35 25.963 14.723 12.844 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.436 16.305 12.224 1.00 0.00 H new ATOM 558 N ILE S 36 25.308 18.840 16.542 1.00 0.00 N ATOM 559 CA ILE S 36 24.850 19.327 17.875 1.00 0.00 C ATOM 560 C ILE S 36 23.671 20.292 17.725 1.00 0.00 C ATOM 561 O ILE S 36 22.696 20.203 18.444 1.00 0.00 O ATOM 562 CB ILE S 36 26.072 20.020 18.480 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.145 18.969 18.779 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.680 20.717 19.783 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.496 19.444 18.245 1.00 0.00 C ATOM 0 H ILE S 36 26.213 19.197 16.235 1.00 0.00 H new ATOM 0 HA ILE S 36 24.491 18.519 18.512 1.00 0.00 H new ATOM 0 HB ILE S 36 26.455 20.758 17.776 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.208 18.796 19.853 1.00 0.00 H new ATOM 0 HG13 ILE S 36 26.875 18.019 18.318 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.554 21.209 20.210 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.908 21.460 19.580 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.298 19.980 20.489 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.256 18.693 18.460 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.429 19.594 17.168 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.768 20.384 18.726 1.00 0.00 H new ATOM 577 N LYS S 37 23.738 21.205 16.796 1.00 0.00 N ATOM 578 CA LYS S 37 22.601 22.153 16.615 1.00 0.00 C ATOM 579 C LYS S 37 21.382 21.398 16.078 1.00 0.00 C ATOM 580 O LYS S 37 20.269 21.600 16.523 1.00 0.00 O ATOM 581 CB LYS S 37 23.090 23.184 15.596 1.00 0.00 C ATOM 582 CG LYS S 37 22.093 24.342 15.525 1.00 0.00 C ATOM 583 CD LYS S 37 22.817 25.657 15.822 1.00 0.00 C ATOM 584 CE LYS S 37 23.530 26.145 14.559 1.00 0.00 C ATOM 585 NZ LYS S 37 22.883 27.446 14.232 1.00 0.00 N ATOM 0 H LYS S 37 24.524 21.336 16.159 1.00 0.00 H new ATOM 0 HA LYS S 37 22.303 22.628 17.550 1.00 0.00 H new ATOM 0 HB2 LYS S 37 24.075 23.555 15.881 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.196 22.720 14.615 1.00 0.00 H new ATOM 0 HG2 LYS S 37 21.635 24.382 14.537 1.00 0.00 H new ATOM 0 HG3 LYS S 37 21.288 24.187 16.243 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.104 26.408 16.163 1.00 0.00 H new ATOM 0 HD3 LYS S 37 23.538 25.514 16.627 1.00 0.00 H new ATOM 0 HE2 LYS S 37 24.599 26.268 14.731 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.419 25.432 13.742 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 23.318 27.845 13.376 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 21.867 27.297 14.067 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 23.011 28.106 15.025 1.00 0.00 H new ATOM 599 N ASP S 38 21.586 20.520 15.131 1.00 0.00 N ATOM 600 CA ASP S 38 20.440 19.745 14.575 1.00 0.00 C ATOM 601 C ASP S 38 19.956 18.722 15.608 1.00 0.00 C ATOM 602 O ASP S 38 18.778 18.444 15.719 1.00 0.00 O ATOM 603 CB ASP S 38 20.995 19.036 13.336 1.00 0.00 C ATOM 604 CG ASP S 38 19.860 18.304 12.617 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.037 18.974 12.016 1.00 0.00 O ATOM 606 OD2 ASP S 38 19.834 17.086 12.679 1.00 0.00 O ATOM 0 H ASP S 38 22.495 20.307 14.720 1.00 0.00 H new ATOM 0 HA ASP S 38 19.591 20.381 14.327 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.457 19.761 12.666 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.772 18.329 13.626 1.00 0.00 H new ATOM 611 N ASP S 39 20.860 18.159 16.364 1.00 0.00 N ATOM 612 CA ASP S 39 20.458 17.154 17.391 1.00 0.00 C ATOM 613 C ASP S 39 19.729 17.841 18.549 1.00 0.00 C ATOM 614 O ASP S 39 18.826 17.287 19.143 1.00 0.00 O ATOM 615 CB ASP S 39 21.770 16.532 17.874 1.00 0.00 C ATOM 616 CG ASP S 39 21.515 15.741 19.158 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.652 14.879 19.138 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.188 16.011 20.140 1.00 0.00 O ATOM 0 H ASP S 39 21.860 18.352 16.315 1.00 0.00 H new ATOM 0 HA ASP S 39 19.776 16.404 16.989 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.179 15.877 17.105 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.510 17.312 18.055 1.00 0.00 H new ATOM 623 N GLU S 40 20.113 19.046 18.874 1.00 0.00 N ATOM 624 CA GLU S 40 19.440 19.766 19.993 1.00 0.00 C ATOM 625 C GLU S 40 17.976 20.044 19.636 1.00 0.00 C ATOM 626 O GLU S 40 17.115 20.080 20.492 1.00 0.00 O ATOM 627 CB GLU S 40 20.215 21.077 20.142 1.00 0.00 C ATOM 628 CG GLU S 40 20.326 21.440 21.623 1.00 0.00 C ATOM 629 CD GLU S 40 20.235 22.959 21.784 1.00 0.00 C ATOM 630 OE1 GLU S 40 20.005 23.628 20.791 1.00 0.00 O ATOM 631 OE2 GLU S 40 20.397 23.427 22.899 1.00 0.00 O ATOM 0 H GLU S 40 20.863 19.562 18.414 1.00 0.00 H new ATOM 0 HA GLU S 40 19.438 19.187 20.917 1.00 0.00 H new ATOM 0 HB2 GLU S 40 21.209 20.975 19.706 1.00 0.00 H new ATOM 0 HB3 GLU S 40 19.709 21.875 19.598 1.00 0.00 H new ATOM 0 HG2 GLU S 40 19.530 20.955 22.188 1.00 0.00 H new ATOM 0 HG3 GLU S 40 21.271 21.077 22.028 1.00 0.00 H new ATOM 638 N GLU S 41 17.690 20.242 18.379 1.00 0.00 N ATOM 639 CA GLU S 41 16.284 20.519 17.968 1.00 0.00 C ATOM 640 C GLU S 41 15.591 19.219 17.546 1.00 0.00 C ATOM 641 O GLU S 41 16.231 18.260 17.163 1.00 0.00 O ATOM 642 CB GLU S 41 16.399 21.474 16.781 1.00 0.00 C ATOM 643 CG GLU S 41 16.940 22.821 17.260 1.00 0.00 C ATOM 644 CD GLU S 41 15.865 23.895 17.086 1.00 0.00 C ATOM 645 OE1 GLU S 41 14.728 23.630 17.441 1.00 0.00 O ATOM 646 OE2 GLU S 41 16.196 24.964 16.600 1.00 0.00 O ATOM 0 H GLU S 41 18.369 20.224 17.618 1.00 0.00 H new ATOM 0 HA GLU S 41 15.693 20.946 18.778 1.00 0.00 H new ATOM 0 HB2 GLU S 41 17.061 21.053 16.025 1.00 0.00 H new ATOM 0 HB3 GLU S 41 15.424 21.608 16.313 1.00 0.00 H new ATOM 0 HG2 GLU S 41 17.236 22.754 18.307 1.00 0.00 H new ATOM 0 HG3 GLU S 41 17.832 23.089 16.693 1.00 0.00 H new ATOM 653 N SER S 42 14.288 19.180 17.615 1.00 0.00 N ATOM 654 CA SER S 42 13.558 17.942 17.216 1.00 0.00 C ATOM 655 C SER S 42 14.071 16.743 18.019 1.00 0.00 C ATOM 656 O SER S 42 14.918 16.877 18.881 1.00 0.00 O ATOM 657 CB SER S 42 13.864 17.763 15.730 1.00 0.00 C ATOM 658 OG SER S 42 13.561 18.967 15.039 1.00 0.00 O ATOM 0 H SER S 42 13.698 19.950 17.930 1.00 0.00 H new ATOM 0 HA SER S 42 12.487 18.015 17.405 1.00 0.00 H new ATOM 0 HB2 SER S 42 14.914 17.505 15.592 1.00 0.00 H new ATOM 0 HB3 SER S 42 13.278 16.939 15.323 1.00 0.00 H new ATOM 0 HG SER S 42 13.758 18.855 14.086 1.00 0.00 H new ATOM 664 N LYS S 43 13.564 15.573 17.742 1.00 0.00 N ATOM 665 CA LYS S 43 14.023 14.366 18.489 1.00 0.00 C ATOM 666 C LYS S 43 13.711 14.518 19.980 1.00 0.00 C ATOM 667 O LYS S 43 13.436 15.600 20.459 1.00 0.00 O ATOM 668 CB LYS S 43 15.533 14.309 18.260 1.00 0.00 C ATOM 669 CG LYS S 43 15.882 13.054 17.456 1.00 0.00 C ATOM 670 CD LYS S 43 17.388 12.799 17.536 1.00 0.00 C ATOM 671 CE LYS S 43 17.646 11.296 17.662 1.00 0.00 C ATOM 672 NZ LYS S 43 18.810 11.182 18.584 1.00 0.00 N ATOM 0 H LYS S 43 12.853 15.400 17.032 1.00 0.00 H new ATOM 0 HA LYS S 43 13.526 13.457 18.151 1.00 0.00 H new ATOM 0 HB2 LYS S 43 15.864 15.200 17.726 1.00 0.00 H new ATOM 0 HB3 LYS S 43 16.056 14.298 19.216 1.00 0.00 H new ATOM 0 HG2 LYS S 43 15.336 12.195 17.847 1.00 0.00 H new ATOM 0 HG3 LYS S 43 15.578 13.179 16.417 1.00 0.00 H new ATOM 0 HD2 LYS S 43 17.881 13.190 16.646 1.00 0.00 H new ATOM 0 HD3 LYS S 43 17.811 13.324 18.392 1.00 0.00 H new ATOM 0 HE2 LYS S 43 16.774 10.778 18.061 1.00 0.00 H new ATOM 0 HE3 LYS S 43 17.866 10.850 16.692 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 19.048 10.179 18.720 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 19.627 11.679 18.175 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 18.569 11.609 19.501 1.00 0.00 H new ATOM 686 N GLY S 44 13.751 13.443 20.718 1.00 0.00 N ATOM 687 CA GLY S 44 13.455 13.528 22.176 1.00 0.00 C ATOM 688 C GLY S 44 14.551 12.806 22.962 1.00 0.00 C ATOM 689 O GLY S 44 14.534 11.600 23.105 1.00 0.00 O ATOM 0 H GLY S 44 13.976 12.509 20.374 1.00 0.00 H new ATOM 0 HA2 GLY S 44 13.398 14.571 22.486 1.00 0.00 H new ATOM 0 HA3 GLY S 44 12.485 13.079 22.388 1.00 0.00 H new TER 693 GLY S 44