USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: S 33 GLN : amide:sc= -0.313 K(o=-0.22,f=-4.6!) USER MOD Set 1.2: S 37 LYS NZ :NH3+ 166:sc= 0.0943 (180deg=0) USER MOD Single : S 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= 0 USER MOD Single : S 5 TYR OH : rot 169:sc= 0.461 USER MOD Single : S 6 SER OG : rot 180:sc= 0.0177 USER MOD Single : S 7 SER OG : rot -67:sc= 1.13 USER MOD Single : S 9 THR OG1 : rot 175:sc= -2.83! USER MOD Single : S 12 GLN : amide:sc= -9.55! C(o=-9.5!,f=-12!) USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot -94:sc= -4.51! USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 23 SER OG : rot 180:sc= 0.0726 USER MOD Single : S 28 LYS NZ :NH3+ -126:sc= 0.599! (180deg=-1.56!) USER MOD Single : S 29 ASN : amide:sc= -0.341 X(o=-0.34,f=-0.5) USER MOD Single : S 42 SER OG : rot 180:sc= 0 USER MOD Single : S 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 24.183 15.962 28.948 1.00 0.00 N ATOM 2 CA GLY S 1 25.196 14.974 28.479 1.00 0.00 C ATOM 3 C GLY S 1 25.709 15.385 27.098 1.00 0.00 C ATOM 4 O GLY S 1 26.712 16.061 26.973 1.00 0.00 O ATOM 0 H1 GLY S 1 23.834 15.682 29.887 1.00 0.00 H new ATOM 0 H2 GLY S 1 24.619 16.905 29.007 1.00 0.00 H new ATOM 0 H3 GLY S 1 23.388 15.989 28.278 1.00 0.00 H new ATOM 0 HA2 GLY S 1 26.024 14.923 29.186 1.00 0.00 H new ATOM 0 HA3 GLY S 1 24.754 13.979 28.433 1.00 0.00 H new ATOM 10 N SER S 2 25.030 14.984 26.059 1.00 0.00 N ATOM 11 CA SER S 2 25.479 15.353 24.685 1.00 0.00 C ATOM 12 C SER S 2 26.934 14.926 24.472 1.00 0.00 C ATOM 13 O SER S 2 27.791 15.733 24.171 1.00 0.00 O ATOM 14 CB SER S 2 25.352 16.874 24.623 1.00 0.00 C ATOM 15 OG SER S 2 24.064 17.257 25.086 1.00 0.00 O ATOM 0 H SER S 2 24.183 14.417 26.101 1.00 0.00 H new ATOM 0 HA SER S 2 24.888 14.863 23.911 1.00 0.00 H new ATOM 0 HB2 SER S 2 26.124 17.340 25.235 1.00 0.00 H new ATOM 0 HB3 SER S 2 25.502 17.222 23.601 1.00 0.00 H new ATOM 0 HG SER S 2 23.980 18.233 25.049 1.00 0.00 H new ATOM 21 N ALA S 3 27.220 13.662 24.628 1.00 0.00 N ATOM 22 CA ALA S 3 28.620 13.185 24.434 1.00 0.00 C ATOM 23 C ALA S 3 28.741 12.415 23.117 1.00 0.00 C ATOM 24 O ALA S 3 29.143 11.269 23.092 1.00 0.00 O ATOM 25 CB ALA S 3 28.892 12.261 25.622 1.00 0.00 C ATOM 0 H ALA S 3 26.546 12.939 24.881 1.00 0.00 H new ATOM 0 HA ALA S 3 29.333 14.008 24.386 1.00 0.00 H new ATOM 0 HB1 ALA S 3 29.906 11.868 25.552 1.00 0.00 H new ATOM 0 HB2 ALA S 3 28.783 12.821 26.551 1.00 0.00 H new ATOM 0 HB3 ALA S 3 28.181 11.435 25.611 1.00 0.00 H new ATOM 31 N ASP S 4 28.395 13.035 22.022 1.00 0.00 N ATOM 32 CA ASP S 4 28.490 12.334 20.707 1.00 0.00 C ATOM 33 C ASP S 4 29.259 13.189 19.695 1.00 0.00 C ATOM 34 O ASP S 4 30.469 13.161 19.640 1.00 0.00 O ATOM 35 CB ASP S 4 27.046 12.112 20.234 1.00 0.00 C ATOM 36 CG ASP S 4 26.158 13.279 20.680 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.190 14.306 20.023 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.462 13.124 21.670 1.00 0.00 O ATOM 0 H ASP S 4 28.051 13.994 21.979 1.00 0.00 H new ATOM 0 HA ASP S 4 29.027 11.390 20.801 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.021 12.021 19.148 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.662 11.177 20.641 1.00 0.00 H new ATOM 43 N TYR S 5 28.556 13.933 18.886 1.00 0.00 N ATOM 44 CA TYR S 5 29.224 14.778 17.848 1.00 0.00 C ATOM 45 C TYR S 5 30.338 15.622 18.451 1.00 0.00 C ATOM 46 O TYR S 5 31.300 15.929 17.773 1.00 0.00 O ATOM 47 CB TYR S 5 28.121 15.684 17.312 1.00 0.00 C ATOM 48 CG TYR S 5 26.912 14.847 17.000 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.062 13.655 16.287 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.647 15.259 17.428 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.941 12.869 15.998 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.524 14.475 17.141 1.00 0.00 C ATOM 53 CZ TYR S 5 24.671 13.280 16.424 1.00 0.00 C ATOM 54 OH TYR S 5 23.563 12.505 16.141 1.00 0.00 O ATOM 0 H TYR S 5 27.538 13.994 18.898 1.00 0.00 H new ATOM 0 HA TYR S 5 29.684 14.165 17.073 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.871 16.449 18.047 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.462 16.203 16.416 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.042 13.341 15.959 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.536 16.181 17.979 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.055 11.947 15.447 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.545 14.790 17.472 1.00 0.00 H new ATOM 0 HH TYR S 5 22.794 12.834 16.652 1.00 0.00 H new ATOM 64 N SER S 6 30.199 15.988 19.709 1.00 0.00 N ATOM 65 CA SER S 6 31.225 16.826 20.423 1.00 0.00 C ATOM 66 C SER S 6 32.408 17.182 19.516 1.00 0.00 C ATOM 67 O SER S 6 32.602 18.327 19.159 1.00 0.00 O ATOM 68 CB SER S 6 31.695 15.954 21.587 1.00 0.00 C ATOM 69 OG SER S 6 30.690 14.995 21.890 1.00 0.00 O ATOM 0 H SER S 6 29.396 15.734 20.285 1.00 0.00 H new ATOM 0 HA SER S 6 30.802 17.777 20.747 1.00 0.00 H new ATOM 0 HB2 SER S 6 32.627 15.452 21.327 1.00 0.00 H new ATOM 0 HB3 SER S 6 31.899 16.573 22.461 1.00 0.00 H new ATOM 0 HG SER S 6 30.988 14.433 22.635 1.00 0.00 H new ATOM 75 N SER S 7 33.193 16.210 19.131 1.00 0.00 N ATOM 76 CA SER S 7 34.347 16.504 18.237 1.00 0.00 C ATOM 77 C SER S 7 34.724 15.273 17.403 1.00 0.00 C ATOM 78 O SER S 7 35.862 14.846 17.406 1.00 0.00 O ATOM 79 CB SER S 7 35.489 16.879 19.181 1.00 0.00 C ATOM 80 OG SER S 7 36.700 16.964 18.441 1.00 0.00 O ATOM 0 H SER S 7 33.084 15.231 19.396 1.00 0.00 H new ATOM 0 HA SER S 7 34.117 17.299 17.527 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.278 17.832 19.666 1.00 0.00 H new ATOM 0 HB3 SER S 7 35.583 16.134 19.971 1.00 0.00 H new ATOM 0 HG SER S 7 36.950 16.073 18.119 1.00 0.00 H new ATOM 86 N LEU S 8 33.796 14.699 16.673 1.00 0.00 N ATOM 87 CA LEU S 8 34.169 13.503 15.842 1.00 0.00 C ATOM 88 C LEU S 8 35.030 13.956 14.665 1.00 0.00 C ATOM 89 O LEU S 8 35.241 15.133 14.460 1.00 0.00 O ATOM 90 CB LEU S 8 32.874 12.868 15.288 1.00 0.00 C ATOM 91 CG LEU S 8 31.661 13.180 16.157 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.532 12.211 15.798 1.00 0.00 C ATOM 93 CD2 LEU S 8 32.027 12.997 17.631 1.00 0.00 C ATOM 0 H LEU S 8 32.822 14.995 16.614 1.00 0.00 H new ATOM 0 HA LEU S 8 34.720 12.785 16.450 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.697 13.232 14.276 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.002 11.788 15.220 1.00 0.00 H new ATOM 0 HG LEU S 8 31.342 14.208 15.986 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.659 12.425 16.414 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.272 12.329 14.746 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.860 11.187 15.978 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.159 13.220 18.252 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.341 11.967 17.803 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.842 13.673 17.890 1.00 0.00 H new ATOM 105 N THR S 9 35.496 13.038 13.867 1.00 0.00 N ATOM 106 CA THR S 9 36.302 13.438 12.679 1.00 0.00 C ATOM 107 C THR S 9 35.334 13.844 11.566 1.00 0.00 C ATOM 108 O THR S 9 34.267 13.278 11.428 1.00 0.00 O ATOM 109 CB THR S 9 37.120 12.203 12.286 1.00 0.00 C ATOM 110 OG1 THR S 9 37.695 12.407 11.002 1.00 0.00 O ATOM 111 CG2 THR S 9 36.216 10.973 12.251 1.00 0.00 C ATOM 0 H THR S 9 35.356 12.034 13.983 1.00 0.00 H new ATOM 0 HA THR S 9 36.967 14.279 12.873 1.00 0.00 H new ATOM 0 HB THR S 9 37.910 12.045 13.020 1.00 0.00 H new ATOM 0 HG1 THR S 9 38.284 11.654 10.784 1.00 0.00 H new ATOM 0 HG21 THR S 9 36.803 10.098 11.971 1.00 0.00 H new ATOM 0 HG22 THR S 9 35.777 10.816 13.236 1.00 0.00 H new ATOM 0 HG23 THR S 9 35.422 11.126 11.521 1.00 0.00 H new ATOM 119 N VAL S 10 35.671 14.825 10.783 1.00 0.00 N ATOM 120 CA VAL S 10 34.733 15.273 9.721 1.00 0.00 C ATOM 121 C VAL S 10 34.210 14.081 8.913 1.00 0.00 C ATOM 122 O VAL S 10 33.068 14.065 8.489 1.00 0.00 O ATOM 123 CB VAL S 10 35.571 16.201 8.848 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.834 15.471 8.386 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.754 16.626 7.634 1.00 0.00 C ATOM 0 H VAL S 10 36.553 15.336 10.831 1.00 0.00 H new ATOM 0 HA VAL S 10 33.850 15.768 10.126 1.00 0.00 H new ATOM 0 HB VAL S 10 35.855 17.082 9.423 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.431 16.136 7.762 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.417 15.168 9.255 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.554 14.588 7.811 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.351 17.290 7.008 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.470 15.744 7.060 1.00 0.00 H new ATOM 0 HG23 VAL S 10 33.856 17.149 7.964 1.00 0.00 H new ATOM 135 N VAL S 11 35.013 13.077 8.703 1.00 0.00 N ATOM 136 CA VAL S 11 34.527 11.907 7.930 1.00 0.00 C ATOM 137 C VAL S 11 33.428 11.171 8.710 1.00 0.00 C ATOM 138 O VAL S 11 32.391 10.833 8.167 1.00 0.00 O ATOM 139 CB VAL S 11 35.760 11.021 7.753 1.00 0.00 C ATOM 140 CG1 VAL S 11 36.278 10.576 9.120 1.00 0.00 C ATOM 141 CG2 VAL S 11 35.383 9.793 6.933 1.00 0.00 C ATOM 0 H VAL S 11 35.977 13.017 9.031 1.00 0.00 H new ATOM 0 HA VAL S 11 34.089 12.191 6.973 1.00 0.00 H new ATOM 0 HB VAL S 11 36.539 11.584 7.239 1.00 0.00 H new ATOM 0 HG11 VAL S 11 37.157 9.945 8.988 1.00 0.00 H new ATOM 0 HG12 VAL S 11 36.546 11.452 9.710 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.501 10.013 9.638 1.00 0.00 H new ATOM 0 HG21 VAL S 11 36.260 9.158 6.804 1.00 0.00 H new ATOM 0 HG22 VAL S 11 34.604 9.235 7.451 1.00 0.00 H new ATOM 0 HG23 VAL S 11 35.016 10.107 5.956 1.00 0.00 H new ATOM 151 N GLN S 12 33.626 10.930 9.980 1.00 0.00 N ATOM 152 CA GLN S 12 32.570 10.227 10.756 1.00 0.00 C ATOM 153 C GLN S 12 31.388 11.176 11.006 1.00 0.00 C ATOM 154 O GLN S 12 30.248 10.762 10.973 1.00 0.00 O ATOM 155 CB GLN S 12 33.263 9.726 12.036 1.00 0.00 C ATOM 156 CG GLN S 12 33.002 10.634 13.231 1.00 0.00 C ATOM 157 CD GLN S 12 32.064 9.919 14.208 1.00 0.00 C ATOM 158 OE1 GLN S 12 30.968 9.544 13.850 1.00 0.00 O ATOM 159 NE2 GLN S 12 32.456 9.702 15.433 1.00 0.00 N ATOM 0 H GLN S 12 34.462 11.187 10.505 1.00 0.00 H new ATOM 0 HA GLN S 12 32.135 9.377 10.231 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.913 8.719 12.265 1.00 0.00 H new ATOM 0 HB3 GLN S 12 34.337 9.659 11.862 1.00 0.00 H new ATOM 0 HG2 GLN S 12 33.941 10.884 13.726 1.00 0.00 H new ATOM 0 HG3 GLN S 12 32.556 11.572 12.900 1.00 0.00 H new ATOM 0 HE21 GLN S 12 33.378 10.016 15.737 1.00 0.00 H new ATOM 0 HE22 GLN S 12 31.841 9.218 16.087 1.00 0.00 H new ATOM 168 N LEU S 13 31.630 12.455 11.200 1.00 0.00 N ATOM 169 CA LEU S 13 30.477 13.387 11.383 1.00 0.00 C ATOM 170 C LEU S 13 29.619 13.259 10.122 1.00 0.00 C ATOM 171 O LEU S 13 28.397 13.211 10.159 1.00 0.00 O ATOM 172 CB LEU S 13 31.076 14.802 11.491 1.00 0.00 C ATOM 173 CG LEU S 13 31.489 15.115 12.932 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.013 15.188 13.018 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.920 16.474 13.345 1.00 0.00 C ATOM 0 H LEU S 13 32.555 12.882 11.238 1.00 0.00 H new ATOM 0 HA LEU S 13 29.873 13.175 12.265 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.942 14.885 10.835 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.346 15.537 11.150 1.00 0.00 H new ATOM 0 HG LEU S 13 31.109 14.333 13.589 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.309 15.411 14.043 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.441 14.232 12.716 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.378 15.974 12.356 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.215 16.695 14.371 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.307 17.247 12.681 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.832 16.449 13.277 1.00 0.00 H new ATOM 187 N LYS S 14 30.277 13.152 8.997 1.00 0.00 N ATOM 188 CA LYS S 14 29.548 12.971 7.718 1.00 0.00 C ATOM 189 C LYS S 14 28.932 11.574 7.694 1.00 0.00 C ATOM 190 O LYS S 14 27.899 11.352 7.101 1.00 0.00 O ATOM 191 CB LYS S 14 30.609 13.117 6.626 1.00 0.00 C ATOM 192 CG LYS S 14 29.931 13.440 5.293 1.00 0.00 C ATOM 193 CD LYS S 14 30.765 12.868 4.145 1.00 0.00 C ATOM 194 CE LYS S 14 32.067 13.663 4.015 1.00 0.00 C ATOM 195 NZ LYS S 14 31.861 14.544 2.831 1.00 0.00 N ATOM 0 H LYS S 14 31.293 13.183 8.914 1.00 0.00 H new ATOM 0 HA LYS S 14 28.741 13.691 7.581 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.311 13.908 6.890 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.185 12.196 6.539 1.00 0.00 H new ATOM 0 HG2 LYS S 14 28.926 13.018 5.272 1.00 0.00 H new ATOM 0 HG3 LYS S 14 29.826 14.519 5.178 1.00 0.00 H new ATOM 0 HD2 LYS S 14 30.985 11.817 4.330 1.00 0.00 H new ATOM 0 HD3 LYS S 14 30.202 12.917 3.213 1.00 0.00 H new ATOM 0 HE2 LYS S 14 32.264 14.248 4.913 1.00 0.00 H new ATOM 0 HE3 LYS S 14 32.921 13.001 3.871 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 32.712 15.122 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 31.682 13.959 1.990 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 31.045 15.167 2.999 1.00 0.00 H new ATOM 209 N ASP S 15 29.561 10.625 8.339 1.00 0.00 N ATOM 210 CA ASP S 15 28.995 9.245 8.352 1.00 0.00 C ATOM 211 C ASP S 15 27.658 9.228 9.106 1.00 0.00 C ATOM 212 O ASP S 15 26.667 8.718 8.614 1.00 0.00 O ATOM 213 CB ASP S 15 30.035 8.397 9.083 1.00 0.00 C ATOM 214 CG ASP S 15 29.450 7.015 9.383 1.00 0.00 C ATOM 215 OD1 ASP S 15 28.391 6.715 8.856 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.068 6.281 10.137 1.00 0.00 O ATOM 0 H ASP S 15 30.434 10.745 8.853 1.00 0.00 H new ATOM 0 HA ASP S 15 28.797 8.870 7.348 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.933 8.299 8.473 1.00 0.00 H new ATOM 0 HB3 ASP S 15 30.332 8.887 10.010 1.00 0.00 H new ATOM 221 N LEU S 16 27.604 9.791 10.289 1.00 0.00 N ATOM 222 CA LEU S 16 26.308 9.789 11.022 1.00 0.00 C ATOM 223 C LEU S 16 25.282 10.622 10.256 1.00 0.00 C ATOM 224 O LEU S 16 24.151 10.215 10.088 1.00 0.00 O ATOM 225 CB LEU S 16 26.544 10.394 12.423 1.00 0.00 C ATOM 226 CG LEU S 16 27.669 11.430 12.434 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.205 12.669 13.201 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.891 10.835 13.136 1.00 0.00 C ATOM 0 H LEU S 16 28.384 10.241 10.767 1.00 0.00 H new ATOM 0 HA LEU S 16 25.927 8.772 11.116 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.623 10.860 12.774 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.784 9.595 13.124 1.00 0.00 H new ATOM 0 HG LEU S 16 27.927 11.705 11.411 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.004 13.411 13.212 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.325 13.090 12.714 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.955 12.391 14.225 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.697 11.569 13.147 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.629 10.568 14.160 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.219 9.943 12.602 1.00 0.00 H new ATOM 240 N LEU S 17 25.658 11.780 9.778 1.00 0.00 N ATOM 241 CA LEU S 17 24.673 12.608 9.029 1.00 0.00 C ATOM 242 C LEU S 17 24.314 11.941 7.702 1.00 0.00 C ATOM 243 O LEU S 17 23.172 11.962 7.283 1.00 0.00 O ATOM 244 CB LEU S 17 25.370 13.953 8.846 1.00 0.00 C ATOM 245 CG LEU S 17 24.961 14.868 9.997 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.405 16.287 9.706 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.447 14.864 10.215 1.00 0.00 C ATOM 0 H LEU S 17 26.591 12.182 9.873 1.00 0.00 H new ATOM 0 HA LEU S 17 23.723 12.728 9.551 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.452 13.821 8.833 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.091 14.398 7.891 1.00 0.00 H new ATOM 0 HG LEU S 17 25.443 14.492 10.900 1.00 0.00 H new ATOM 0 HD11 LEU S 17 25.111 16.937 10.530 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.489 16.313 9.592 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.935 16.634 8.786 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.197 15.527 11.043 1.00 0.00 H new ATOM 0 HD22 LEU S 17 22.948 15.209 9.310 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.116 13.852 10.448 1.00 0.00 H new ATOM 259 N THR S 18 25.248 11.309 7.054 1.00 0.00 N ATOM 260 CA THR S 18 24.893 10.617 5.789 1.00 0.00 C ATOM 261 C THR S 18 23.827 9.576 6.120 1.00 0.00 C ATOM 262 O THR S 18 22.847 9.421 5.419 1.00 0.00 O ATOM 263 CB THR S 18 26.181 9.951 5.300 1.00 0.00 C ATOM 264 OG1 THR S 18 26.867 9.379 6.403 1.00 0.00 O ATOM 265 CG2 THR S 18 27.075 10.996 4.629 1.00 0.00 C ATOM 0 H THR S 18 26.225 11.242 7.339 1.00 0.00 H new ATOM 0 HA THR S 18 24.501 11.284 5.021 1.00 0.00 H new ATOM 0 HB THR S 18 25.934 9.170 4.581 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.531 10.015 6.741 1.00 0.00 H new ATOM 0 HG21 THR S 18 27.992 10.521 4.281 1.00 0.00 H new ATOM 0 HG22 THR S 18 26.549 11.434 3.781 1.00 0.00 H new ATOM 0 HG23 THR S 18 27.322 11.779 5.347 1.00 0.00 H new ATOM 273 N LYS S 19 24.005 8.883 7.214 1.00 0.00 N ATOM 274 CA LYS S 19 22.993 7.874 7.633 1.00 0.00 C ATOM 275 C LYS S 19 21.802 8.584 8.292 1.00 0.00 C ATOM 276 O LYS S 19 20.754 8.005 8.493 1.00 0.00 O ATOM 277 CB LYS S 19 23.717 6.984 8.645 1.00 0.00 C ATOM 278 CG LYS S 19 23.016 5.627 8.724 1.00 0.00 C ATOM 279 CD LYS S 19 23.810 4.694 9.642 1.00 0.00 C ATOM 280 CE LYS S 19 23.259 4.786 11.066 1.00 0.00 C ATOM 281 NZ LYS S 19 24.408 5.250 11.893 1.00 0.00 N ATOM 0 H LYS S 19 24.809 8.974 7.835 1.00 0.00 H new ATOM 0 HA LYS S 19 22.603 7.296 6.795 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.758 6.851 8.349 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.723 7.460 9.626 1.00 0.00 H new ATOM 0 HG2 LYS S 19 22.002 5.751 9.104 1.00 0.00 H new ATOM 0 HG3 LYS S 19 22.932 5.191 7.729 1.00 0.00 H new ATOM 0 HD2 LYS S 19 23.743 3.668 9.281 1.00 0.00 H new ATOM 0 HD3 LYS S 19 24.865 4.967 9.631 1.00 0.00 H new ATOM 0 HE2 LYS S 19 22.424 5.485 11.122 1.00 0.00 H new ATOM 0 HE3 LYS S 19 22.890 3.820 11.410 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 24.109 5.338 12.885 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 25.185 4.562 11.825 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 24.734 6.175 11.547 1.00 0.00 H new ATOM 295 N ARG S 20 21.966 9.839 8.634 1.00 0.00 N ATOM 296 CA ARG S 20 20.854 10.595 9.287 1.00 0.00 C ATOM 297 C ARG S 20 19.948 11.228 8.230 1.00 0.00 C ATOM 298 O ARG S 20 19.087 12.027 8.540 1.00 0.00 O ATOM 299 CB ARG S 20 21.550 11.695 10.103 1.00 0.00 C ATOM 300 CG ARG S 20 20.652 12.129 11.264 1.00 0.00 C ATOM 301 CD ARG S 20 21.181 13.441 11.852 1.00 0.00 C ATOM 302 NE ARG S 20 20.213 13.797 12.926 1.00 0.00 N ATOM 303 CZ ARG S 20 20.155 13.083 14.017 1.00 0.00 C ATOM 304 NH1 ARG S 20 21.254 12.755 14.640 1.00 0.00 N ATOM 305 NH2 ARG S 20 19.000 12.697 14.484 1.00 0.00 N ATOM 0 H ARG S 20 22.823 10.372 8.489 1.00 0.00 H new ATOM 0 HA ARG S 20 20.229 9.950 9.904 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.502 11.328 10.486 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.771 12.550 9.464 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.627 12.260 10.916 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.632 11.355 12.032 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.187 13.317 12.252 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.234 14.221 11.093 1.00 0.00 H new ATOM 0 HE ARG S 20 19.595 14.600 12.809 1.00 0.00 H new ATOM 0 HH11 ARG S 20 22.157 13.057 14.274 1.00 0.00 H new ATOM 0 HH12 ARG S 20 21.210 12.197 15.493 1.00 0.00 H new ATOM 0 HH21 ARG S 20 18.141 12.953 13.997 1.00 0.00 H new ATOM 0 HH22 ARG S 20 18.955 12.139 15.337 1.00 0.00 H new ATOM 319 N ASN S 21 20.147 10.904 6.981 1.00 0.00 N ATOM 320 CA ASN S 21 19.309 11.523 5.922 1.00 0.00 C ATOM 321 C ASN S 21 19.617 13.014 5.901 1.00 0.00 C ATOM 322 O ASN S 21 18.849 13.826 5.428 1.00 0.00 O ATOM 323 CB ASN S 21 17.862 11.267 6.345 1.00 0.00 C ATOM 324 CG ASN S 21 17.072 10.719 5.156 1.00 0.00 C ATOM 325 OD1 ASN S 21 16.770 9.544 5.103 1.00 0.00 O ATOM 326 ND2 ASN S 21 16.724 11.526 4.192 1.00 0.00 N ATOM 0 H ASN S 21 20.850 10.242 6.652 1.00 0.00 H new ATOM 0 HA ASN S 21 19.493 11.120 4.926 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.834 10.557 7.172 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.408 12.191 6.702 1.00 0.00 H new ATOM 0 HD21 ASN S 21 16.198 11.170 3.394 1.00 0.00 H new ATOM 0 HD22 ASN S 21 16.978 12.513 4.237 1.00 0.00 H new ATOM 333 N LEU S 22 20.752 13.364 6.437 1.00 0.00 N ATOM 334 CA LEU S 22 21.161 14.785 6.494 1.00 0.00 C ATOM 335 C LEU S 22 22.679 14.857 6.532 1.00 0.00 C ATOM 336 O LEU S 22 23.283 14.273 7.391 1.00 0.00 O ATOM 337 CB LEU S 22 20.584 15.289 7.822 1.00 0.00 C ATOM 338 CG LEU S 22 20.799 16.803 7.976 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.183 17.063 8.575 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.693 17.498 6.612 1.00 0.00 C ATOM 0 H LEU S 22 21.421 12.711 6.844 1.00 0.00 H new ATOM 0 HA LEU S 22 20.815 15.369 5.641 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.519 15.063 7.869 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.058 14.764 8.651 1.00 0.00 H new ATOM 0 HG LEU S 22 20.030 17.204 8.637 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.336 18.137 8.685 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.252 16.585 9.552 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.948 16.653 7.916 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.847 18.570 6.737 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.452 17.098 5.940 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.704 17.321 6.189 1.00 0.00 H new ATOM 352 N SER S 23 23.310 15.538 5.620 1.00 0.00 N ATOM 353 CA SER S 23 24.783 15.600 5.657 1.00 0.00 C ATOM 354 C SER S 23 25.251 16.633 6.673 1.00 0.00 C ATOM 355 O SER S 23 24.483 17.123 7.465 1.00 0.00 O ATOM 356 CB SER S 23 25.210 16.014 4.265 1.00 0.00 C ATOM 357 OG SER S 23 24.144 15.784 3.352 1.00 0.00 O ATOM 0 H SER S 23 22.867 16.050 4.857 1.00 0.00 H new ATOM 0 HA SER S 23 25.214 14.642 5.949 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.488 17.068 4.257 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.091 15.449 3.961 1.00 0.00 H new ATOM 0 HG SER S 23 24.421 16.054 2.451 1.00 0.00 H new ATOM 363 N VAL S 24 26.508 16.975 6.650 1.00 0.00 N ATOM 364 CA VAL S 24 27.018 17.985 7.623 1.00 0.00 C ATOM 365 C VAL S 24 27.375 19.285 6.902 1.00 0.00 C ATOM 366 O VAL S 24 27.575 19.310 5.706 1.00 0.00 O ATOM 367 CB VAL S 24 28.269 17.381 8.287 1.00 0.00 C ATOM 368 CG1 VAL S 24 28.022 17.234 9.786 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.593 16.006 7.701 1.00 0.00 C ATOM 0 H VAL S 24 27.203 16.602 6.003 1.00 0.00 H new ATOM 0 HA VAL S 24 26.259 18.221 8.369 1.00 0.00 H new ATOM 0 HB VAL S 24 29.111 18.047 8.102 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.906 16.807 10.260 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.816 18.213 10.219 1.00 0.00 H new ATOM 0 HG13 VAL S 24 27.168 16.577 9.951 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.481 15.603 8.188 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.752 15.333 7.866 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.778 16.101 6.631 1.00 0.00 H new ATOM 379 N GLY S 25 27.444 20.363 7.633 1.00 0.00 N ATOM 380 CA GLY S 25 27.777 21.685 7.021 1.00 0.00 C ATOM 381 C GLY S 25 28.956 21.550 6.053 1.00 0.00 C ATOM 382 O GLY S 25 28.816 21.080 4.941 1.00 0.00 O ATOM 0 H GLY S 25 27.282 20.387 8.640 1.00 0.00 H new ATOM 0 HA2 GLY S 25 26.908 22.076 6.492 1.00 0.00 H new ATOM 0 HA3 GLY S 25 28.023 22.403 7.804 1.00 0.00 H new ATOM 386 N GLY S 26 30.114 21.980 6.464 1.00 0.00 N ATOM 387 CA GLY S 26 31.303 21.897 5.569 1.00 0.00 C ATOM 388 C GLY S 26 32.578 21.727 6.399 1.00 0.00 C ATOM 389 O GLY S 26 33.109 20.640 6.516 1.00 0.00 O ATOM 0 H GLY S 26 30.291 22.386 7.383 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.193 21.058 4.882 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.374 22.799 4.961 1.00 0.00 H new ATOM 393 N LEU S 27 33.088 22.791 6.965 1.00 0.00 N ATOM 394 CA LEU S 27 34.343 22.672 7.768 1.00 0.00 C ATOM 395 C LEU S 27 34.116 21.819 9.021 1.00 0.00 C ATOM 396 O LEU S 27 32.999 21.498 9.383 1.00 0.00 O ATOM 397 CB LEU S 27 34.737 24.102 8.150 1.00 0.00 C ATOM 398 CG LEU S 27 33.518 24.865 8.660 1.00 0.00 C ATOM 399 CD1 LEU S 27 33.865 25.556 9.979 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.114 25.914 7.623 1.00 0.00 C ATOM 0 H LEU S 27 32.694 23.730 6.907 1.00 0.00 H new ATOM 0 HA LEU S 27 35.130 22.180 7.197 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.510 24.081 8.918 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.160 24.614 7.286 1.00 0.00 H new ATOM 0 HG LEU S 27 32.692 24.173 8.822 1.00 0.00 H new ATOM 0 HD11 LEU S 27 32.995 26.101 10.344 1.00 0.00 H new ATOM 0 HD12 LEU S 27 34.160 24.808 10.715 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.689 26.252 9.819 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.243 26.463 7.981 1.00 0.00 H new ATOM 0 HD22 LEU S 27 33.940 26.607 7.465 1.00 0.00 H new ATOM 0 HD23 LEU S 27 32.870 25.420 6.682 1.00 0.00 H new ATOM 412 N LYS S 28 35.180 21.440 9.673 1.00 0.00 N ATOM 413 CA LYS S 28 35.064 20.592 10.893 1.00 0.00 C ATOM 414 C LYS S 28 34.085 21.200 11.904 1.00 0.00 C ATOM 415 O LYS S 28 33.230 20.517 12.436 1.00 0.00 O ATOM 416 CB LYS S 28 36.479 20.558 11.472 1.00 0.00 C ATOM 417 CG LYS S 28 36.516 19.627 12.684 1.00 0.00 C ATOM 418 CD LYS S 28 36.270 18.188 12.232 1.00 0.00 C ATOM 419 CE LYS S 28 35.386 17.480 13.260 1.00 0.00 C ATOM 420 NZ LYS S 28 36.249 17.335 14.466 1.00 0.00 N ATOM 0 H LYS S 28 36.135 21.684 9.410 1.00 0.00 H new ATOM 0 HA LYS S 28 34.680 19.598 10.662 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.184 20.214 10.715 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.788 21.562 11.763 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.482 19.702 13.184 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.758 19.926 13.408 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.789 18.179 11.254 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.218 17.661 12.126 1.00 0.00 H new ATOM 0 HE2 LYS S 28 34.492 18.062 13.481 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.052 16.509 12.893 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 36.272 16.337 14.759 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 37.214 17.652 14.243 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 35.865 17.914 15.240 1.00 0.00 H new ATOM 434 N ASN S 29 34.195 22.469 12.183 1.00 0.00 N ATOM 435 CA ASN S 29 33.256 23.076 13.168 1.00 0.00 C ATOM 436 C ASN S 29 31.833 23.043 12.622 1.00 0.00 C ATOM 437 O ASN S 29 30.905 22.728 13.333 1.00 0.00 O ATOM 438 CB ASN S 29 33.718 24.515 13.372 1.00 0.00 C ATOM 439 CG ASN S 29 35.243 24.558 13.476 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.841 23.743 14.152 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.902 25.479 12.829 1.00 0.00 N ATOM 0 H ASN S 29 34.883 23.104 11.779 1.00 0.00 H new ATOM 0 HA ASN S 29 33.256 22.528 14.110 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.383 25.136 12.541 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.271 24.926 14.277 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.920 25.516 12.890 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.400 26.162 12.262 1.00 0.00 H new ATOM 448 N GLU S 30 31.641 23.347 11.367 1.00 0.00 N ATOM 449 CA GLU S 30 30.257 23.298 10.822 1.00 0.00 C ATOM 450 C GLU S 30 29.697 21.900 11.060 1.00 0.00 C ATOM 451 O GLU S 30 28.540 21.728 11.385 1.00 0.00 O ATOM 452 CB GLU S 30 30.382 23.584 9.327 1.00 0.00 C ATOM 453 CG GLU S 30 30.536 25.090 9.105 1.00 0.00 C ATOM 454 CD GLU S 30 29.350 25.824 9.729 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.362 26.010 9.037 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.448 26.189 10.889 1.00 0.00 O ATOM 0 H GLU S 30 32.368 23.622 10.707 1.00 0.00 H new ATOM 0 HA GLU S 30 29.590 24.019 11.295 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.242 23.056 8.916 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.501 23.217 8.801 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.468 25.440 9.549 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.590 25.307 8.038 1.00 0.00 H new ATOM 463 N LEU S 31 30.524 20.897 10.926 1.00 0.00 N ATOM 464 CA LEU S 31 30.054 19.515 11.173 1.00 0.00 C ATOM 465 C LEU S 31 29.661 19.384 12.643 1.00 0.00 C ATOM 466 O LEU S 31 28.598 18.905 12.978 1.00 0.00 O ATOM 467 CB LEU S 31 31.277 18.643 10.871 1.00 0.00 C ATOM 468 CG LEU S 31 31.541 18.514 9.357 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.107 17.124 8.880 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.787 19.594 8.561 1.00 0.00 C ATOM 0 H LEU S 31 31.504 20.982 10.656 1.00 0.00 H new ATOM 0 HA LEU S 31 29.190 19.235 10.571 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.155 19.071 11.356 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.128 17.651 11.298 1.00 0.00 H new ATOM 0 HG LEU S 31 32.608 18.652 9.184 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.293 17.032 7.810 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.675 16.362 9.414 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.044 16.988 9.076 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.995 19.474 7.498 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.716 19.493 8.735 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.115 20.581 8.886 1.00 0.00 H new ATOM 482 N VAL S 32 30.512 19.832 13.522 1.00 0.00 N ATOM 483 CA VAL S 32 30.198 19.757 14.975 1.00 0.00 C ATOM 484 C VAL S 32 28.925 20.564 15.277 1.00 0.00 C ATOM 485 O VAL S 32 28.027 20.110 15.969 1.00 0.00 O ATOM 486 CB VAL S 32 31.461 20.348 15.642 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.152 21.623 16.446 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.067 19.301 16.577 1.00 0.00 C ATOM 0 H VAL S 32 31.415 20.249 13.296 1.00 0.00 H new ATOM 0 HA VAL S 32 29.988 18.752 15.341 1.00 0.00 H new ATOM 0 HB VAL S 32 32.161 20.617 14.851 1.00 0.00 H new ATOM 0 HG11 VAL S 32 32.070 22.001 16.896 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.735 22.380 15.782 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.432 21.393 17.231 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.959 19.710 17.052 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.339 19.032 17.343 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.336 18.413 16.004 1.00 0.00 H new ATOM 498 N GLN S 33 28.841 21.748 14.744 1.00 0.00 N ATOM 499 CA GLN S 33 27.643 22.594 14.977 1.00 0.00 C ATOM 500 C GLN S 33 26.413 21.976 14.312 1.00 0.00 C ATOM 501 O GLN S 33 25.318 22.070 14.821 1.00 0.00 O ATOM 502 CB GLN S 33 27.982 23.940 14.337 1.00 0.00 C ATOM 503 CG GLN S 33 29.078 24.631 15.150 1.00 0.00 C ATOM 504 CD GLN S 33 28.596 26.016 15.586 1.00 0.00 C ATOM 505 OE1 GLN S 33 27.422 26.316 15.504 1.00 0.00 O ATOM 506 NE2 GLN S 33 29.458 26.877 16.050 1.00 0.00 N ATOM 0 H GLN S 33 29.557 22.169 14.152 1.00 0.00 H new ATOM 0 HA GLN S 33 27.408 22.692 16.037 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.315 23.792 13.310 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.093 24.569 14.297 1.00 0.00 H new ATOM 0 HG2 GLN S 33 29.330 24.031 16.024 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.986 24.722 14.553 1.00 0.00 H new ATOM 0 HE21 GLN S 33 30.444 26.625 16.119 1.00 0.00 H new ATOM 0 HE22 GLN S 33 29.146 27.803 16.344 1.00 0.00 H new ATOM 515 N ARG S 34 26.574 21.359 13.172 1.00 0.00 N ATOM 516 CA ARG S 34 25.386 20.765 12.498 1.00 0.00 C ATOM 517 C ARG S 34 24.851 19.562 13.286 1.00 0.00 C ATOM 518 O ARG S 34 23.660 19.424 13.463 1.00 0.00 O ATOM 519 CB ARG S 34 25.856 20.327 11.107 1.00 0.00 C ATOM 520 CG ARG S 34 24.814 19.370 10.521 1.00 0.00 C ATOM 521 CD ARG S 34 24.596 19.655 9.034 1.00 0.00 C ATOM 522 NE ARG S 34 23.753 20.881 8.994 1.00 0.00 N ATOM 523 CZ ARG S 34 23.257 21.296 7.860 1.00 0.00 C ATOM 524 NH1 ARG S 34 23.667 22.421 7.339 1.00 0.00 N ATOM 525 NH2 ARG S 34 22.352 20.585 7.246 1.00 0.00 N ATOM 0 H ARG S 34 27.463 21.242 12.685 1.00 0.00 H new ATOM 0 HA ARG S 34 24.572 21.488 12.435 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.981 21.194 10.459 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.827 19.836 11.172 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.143 18.340 10.655 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.872 19.476 11.059 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.544 19.811 8.519 1.00 0.00 H new ATOM 0 HD3 ARG S 34 24.100 18.819 8.541 1.00 0.00 H new ATOM 0 HE ARG S 34 23.563 21.397 9.853 1.00 0.00 H new ATOM 0 HH11 ARG S 34 24.376 22.977 7.818 1.00 0.00 H new ATOM 0 HH12 ARG S 34 23.279 22.744 6.453 1.00 0.00 H new ATOM 0 HH21 ARG S 34 22.032 19.706 7.652 1.00 0.00 H new ATOM 0 HH22 ARG S 34 21.964 20.909 6.360 1.00 0.00 H new ATOM 539 N LEU S 35 25.698 18.684 13.760 1.00 0.00 N ATOM 540 CA LEU S 35 25.152 17.519 14.523 1.00 0.00 C ATOM 541 C LEU S 35 24.584 17.994 15.853 1.00 0.00 C ATOM 542 O LEU S 35 23.499 17.622 16.239 1.00 0.00 O ATOM 543 CB LEU S 35 26.305 16.552 14.804 1.00 0.00 C ATOM 544 CG LEU S 35 27.138 16.301 13.556 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.355 15.450 13.921 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.300 15.542 12.551 1.00 0.00 C ATOM 0 H LEU S 35 26.712 18.718 13.658 1.00 0.00 H new ATOM 0 HA LEU S 35 24.365 17.034 13.945 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.940 16.960 15.591 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.907 15.607 15.173 1.00 0.00 H new ATOM 0 HG LEU S 35 27.464 17.252 13.136 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.953 15.269 13.028 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.958 15.976 14.661 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.022 14.498 14.334 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.888 15.357 11.652 1.00 0.00 H new ATOM 0 HD22 LEU S 35 25.987 14.591 12.982 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.419 16.130 12.293 1.00 0.00 H new ATOM 558 N ILE S 36 25.317 18.805 16.566 1.00 0.00 N ATOM 559 CA ILE S 36 24.812 19.283 17.882 1.00 0.00 C ATOM 560 C ILE S 36 23.621 20.227 17.682 1.00 0.00 C ATOM 561 O ILE S 36 22.627 20.137 18.375 1.00 0.00 O ATOM 562 CB ILE S 36 26.007 19.991 18.520 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.199 19.030 18.534 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.670 20.389 19.957 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.355 19.652 19.313 1.00 0.00 C ATOM 0 H ILE S 36 26.236 19.154 16.296 1.00 0.00 H new ATOM 0 HA ILE S 36 24.446 18.477 18.517 1.00 0.00 H new ATOM 0 HB ILE S 36 26.248 20.886 17.947 1.00 0.00 H new ATOM 0 HG12 ILE S 36 26.909 18.083 18.990 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.513 18.810 17.514 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.526 20.893 20.405 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.812 21.062 19.957 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.431 19.496 20.535 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.201 18.964 19.320 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.652 20.587 18.839 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.039 19.849 20.337 1.00 0.00 H new ATOM 577 N LYS S 37 23.701 21.120 16.734 1.00 0.00 N ATOM 578 CA LYS S 37 22.556 22.047 16.491 1.00 0.00 C ATOM 579 C LYS S 37 21.381 21.286 15.863 1.00 0.00 C ATOM 580 O LYS S 37 20.249 21.420 16.282 1.00 0.00 O ATOM 581 CB LYS S 37 23.091 23.102 15.522 1.00 0.00 C ATOM 582 CG LYS S 37 22.144 24.304 15.505 1.00 0.00 C ATOM 583 CD LYS S 37 22.759 25.449 16.312 1.00 0.00 C ATOM 584 CE LYS S 37 23.172 26.577 15.364 1.00 0.00 C ATOM 585 NZ LYS S 37 24.494 26.158 14.820 1.00 0.00 N ATOM 0 H LYS S 37 24.505 21.249 16.119 1.00 0.00 H new ATOM 0 HA LYS S 37 22.188 22.495 17.414 1.00 0.00 H new ATOM 0 HB2 LYS S 37 24.090 23.416 15.825 1.00 0.00 H new ATOM 0 HB3 LYS S 37 23.179 22.680 14.521 1.00 0.00 H new ATOM 0 HG2 LYS S 37 21.964 24.624 14.479 1.00 0.00 H new ATOM 0 HG3 LYS S 37 21.178 24.026 15.926 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.041 25.819 17.044 1.00 0.00 H new ATOM 0 HD3 LYS S 37 23.625 25.092 16.868 1.00 0.00 H new ATOM 0 HE2 LYS S 37 22.441 26.710 14.566 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.245 27.528 15.891 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 24.733 26.747 13.997 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 25.223 26.274 15.552 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 24.450 25.160 14.530 1.00 0.00 H new ATOM 599 N ASP S 38 21.642 20.491 14.857 1.00 0.00 N ATOM 600 CA ASP S 38 20.538 19.728 14.200 1.00 0.00 C ATOM 601 C ASP S 38 19.995 18.650 15.145 1.00 0.00 C ATOM 602 O ASP S 38 18.801 18.485 15.288 1.00 0.00 O ATOM 603 CB ASP S 38 21.168 19.085 12.958 1.00 0.00 C ATOM 604 CG ASP S 38 20.063 18.536 12.055 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.099 18.008 12.584 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.199 18.652 10.848 1.00 0.00 O ATOM 0 H ASP S 38 22.570 20.337 14.463 1.00 0.00 H new ATOM 0 HA ASP S 38 19.699 20.373 13.940 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.764 19.820 12.417 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.844 18.282 13.253 1.00 0.00 H new ATOM 611 N ASP S 39 20.861 17.913 15.788 1.00 0.00 N ATOM 612 CA ASP S 39 20.384 16.848 16.718 1.00 0.00 C ATOM 613 C ASP S 39 19.680 17.474 17.924 1.00 0.00 C ATOM 614 O ASP S 39 18.790 16.888 18.507 1.00 0.00 O ATOM 615 CB ASP S 39 21.647 16.102 17.155 1.00 0.00 C ATOM 616 CG ASP S 39 21.259 14.949 18.083 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.553 15.201 19.046 1.00 0.00 O ATOM 618 OD2 ASP S 39 21.676 13.834 17.817 1.00 0.00 O ATOM 0 H ASP S 39 21.874 18.002 15.710 1.00 0.00 H new ATOM 0 HA ASP S 39 19.664 16.180 16.245 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.177 15.719 16.283 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.326 16.783 17.667 1.00 0.00 H new ATOM 623 N GLU S 40 20.069 18.661 18.302 1.00 0.00 N ATOM 624 CA GLU S 40 19.417 19.321 19.469 1.00 0.00 C ATOM 625 C GLU S 40 17.987 19.733 19.112 1.00 0.00 C ATOM 626 O GLU S 40 17.086 19.653 19.923 1.00 0.00 O ATOM 627 CB GLU S 40 20.274 20.554 19.759 1.00 0.00 C ATOM 628 CG GLU S 40 19.687 21.314 20.951 1.00 0.00 C ATOM 629 CD GLU S 40 20.723 22.305 21.485 1.00 0.00 C ATOM 630 OE1 GLU S 40 21.493 22.814 20.687 1.00 0.00 O ATOM 631 OE2 GLU S 40 20.730 22.537 22.683 1.00 0.00 O ATOM 0 H GLU S 40 20.809 19.202 17.854 1.00 0.00 H new ATOM 0 HA GLU S 40 19.351 18.660 20.333 1.00 0.00 H new ATOM 0 HB2 GLU S 40 21.300 20.255 19.974 1.00 0.00 H new ATOM 0 HB3 GLU S 40 20.308 21.201 18.882 1.00 0.00 H new ATOM 0 HG2 GLU S 40 18.784 21.844 20.649 1.00 0.00 H new ATOM 0 HG3 GLU S 40 19.399 20.614 21.736 1.00 0.00 H new ATOM 638 N GLU S 41 17.771 20.172 17.902 1.00 0.00 N ATOM 639 CA GLU S 41 16.399 20.588 17.493 1.00 0.00 C ATOM 640 C GLU S 41 15.467 19.374 17.459 1.00 0.00 C ATOM 641 O GLU S 41 15.561 18.531 16.589 1.00 0.00 O ATOM 642 CB GLU S 41 16.564 21.177 16.092 1.00 0.00 C ATOM 643 CG GLU S 41 15.231 21.767 15.626 1.00 0.00 C ATOM 644 CD GLU S 41 15.087 21.574 14.115 1.00 0.00 C ATOM 645 OE1 GLU S 41 15.725 20.679 13.588 1.00 0.00 O ATOM 646 OE2 GLU S 41 14.341 22.328 13.511 1.00 0.00 O ATOM 0 H GLU S 41 18.485 20.261 17.179 1.00 0.00 H new ATOM 0 HA GLU S 41 15.961 21.305 18.187 1.00 0.00 H new ATOM 0 HB2 GLU S 41 17.333 21.949 16.099 1.00 0.00 H new ATOM 0 HB3 GLU S 41 16.894 20.404 15.398 1.00 0.00 H new ATOM 0 HG2 GLU S 41 14.405 21.281 16.146 1.00 0.00 H new ATOM 0 HG3 GLU S 41 15.184 22.827 15.874 1.00 0.00 H new ATOM 653 N SER S 42 14.568 19.277 18.400 1.00 0.00 N ATOM 654 CA SER S 42 13.631 18.116 18.421 1.00 0.00 C ATOM 655 C SER S 42 12.341 18.464 17.675 1.00 0.00 C ATOM 656 O SER S 42 11.821 19.556 17.788 1.00 0.00 O ATOM 657 CB SER S 42 13.344 17.866 19.901 1.00 0.00 C ATOM 658 OG SER S 42 12.665 16.626 20.043 1.00 0.00 O ATOM 0 H SER S 42 14.441 19.951 19.155 1.00 0.00 H new ATOM 0 HA SER S 42 14.052 17.237 17.933 1.00 0.00 H new ATOM 0 HB2 SER S 42 14.276 17.851 20.467 1.00 0.00 H new ATOM 0 HB3 SER S 42 12.737 18.675 20.308 1.00 0.00 H new ATOM 0 HG SER S 42 12.480 16.461 20.991 1.00 0.00 H new ATOM 664 N LYS S 43 11.818 17.542 16.914 1.00 0.00 N ATOM 665 CA LYS S 43 10.561 17.820 16.163 1.00 0.00 C ATOM 666 C LYS S 43 9.377 17.905 17.130 1.00 0.00 C ATOM 667 O LYS S 43 9.287 17.155 18.081 1.00 0.00 O ATOM 668 CB LYS S 43 10.394 16.633 15.213 1.00 0.00 C ATOM 669 CG LYS S 43 11.402 16.749 14.068 1.00 0.00 C ATOM 670 CD LYS S 43 11.753 15.353 13.551 1.00 0.00 C ATOM 671 CE LYS S 43 12.340 15.461 12.142 1.00 0.00 C ATOM 672 NZ LYS S 43 13.777 15.099 12.296 1.00 0.00 N ATOM 0 H LYS S 43 12.207 16.609 16.780 1.00 0.00 H new ATOM 0 HA LYS S 43 10.602 18.768 15.626 1.00 0.00 H new ATOM 0 HB2 LYS S 43 10.546 15.698 15.752 1.00 0.00 H new ATOM 0 HB3 LYS S 43 9.379 16.611 14.817 1.00 0.00 H new ATOM 0 HG2 LYS S 43 10.984 17.352 13.262 1.00 0.00 H new ATOM 0 HG3 LYS S 43 12.302 17.257 14.413 1.00 0.00 H new ATOM 0 HD2 LYS S 43 12.470 14.876 14.219 1.00 0.00 H new ATOM 0 HD3 LYS S 43 10.863 14.724 13.538 1.00 0.00 H new ATOM 0 HE2 LYS S 43 11.835 14.786 11.451 1.00 0.00 H new ATOM 0 HE3 LYS S 43 12.227 16.469 11.743 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 14.249 15.150 11.371 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 14.233 15.762 12.954 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 13.853 14.132 12.671 1.00 0.00 H new ATOM 686 N GLY S 44 8.469 18.814 16.896 1.00 0.00 N ATOM 687 CA GLY S 44 7.295 18.944 17.805 1.00 0.00 C ATOM 688 C GLY S 44 6.199 19.756 17.114 1.00 0.00 C ATOM 689 O GLY S 44 5.103 19.276 16.897 1.00 0.00 O ATOM 0 H GLY S 44 8.490 19.471 16.116 1.00 0.00 H new ATOM 0 HA2 GLY S 44 6.917 17.957 18.071 1.00 0.00 H new ATOM 0 HA3 GLY S 44 7.593 19.432 18.733 1.00 0.00 H new TER 693 GLY S 44