USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 399 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: A 26 SER OG : rot 180:sc= 0.815 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 174:sc= 0.101 (180deg=-0.906!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= -0.483 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 41 THR OG1 : rot 66:sc= 0.614 USER MOD Single : A 43 ASN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot -18:sc= 0.154 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N GLY A 19 -2.188 4.359 5.851 1.00 1.07 N ATOM 56 CA GLY A 19 -0.806 4.328 5.460 1.00 0.82 C ATOM 57 C GLY A 19 -0.633 4.807 4.032 1.00 0.70 C ATOM 58 O GLY A 19 -1.586 5.317 3.427 1.00 1.05 O ATOM 0 HA2 GLY A 19 -0.221 4.956 6.131 1.00 0.82 H new ATOM 0 HA3 GLY A 19 -0.420 3.313 5.556 1.00 0.82 H new ATOM 62 N SER A 20 0.544 4.653 3.490 1.00 0.60 N ATOM 63 CA SER A 20 0.791 5.069 2.120 1.00 0.70 C ATOM 64 C SER A 20 0.587 3.869 1.187 1.00 0.53 C ATOM 65 O SER A 20 1.257 2.849 1.340 1.00 0.89 O ATOM 66 CB SER A 20 2.215 5.603 2.003 1.00 1.22 C ATOM 67 OG SER A 20 2.444 6.635 2.948 1.00 1.81 O ATOM 0 H SER A 20 1.349 4.246 3.966 1.00 0.60 H new ATOM 0 HA SER A 20 0.097 5.860 1.836 1.00 0.70 H new ATOM 0 HB2 SER A 20 2.926 4.793 2.163 1.00 1.22 H new ATOM 0 HB3 SER A 20 2.385 5.982 0.995 1.00 1.22 H new ATOM 0 HG SER A 20 3.363 6.963 2.858 1.00 1.81 H new ATOM 73 N LYS A 21 -0.316 3.988 0.228 1.00 0.67 N ATOM 74 CA LYS A 21 -0.619 2.854 -0.635 1.00 0.88 C ATOM 75 C LYS A 21 0.311 2.911 -1.824 1.00 0.70 C ATOM 76 O LYS A 21 0.049 3.637 -2.780 1.00 1.07 O ATOM 77 CB LYS A 21 -2.088 2.860 -1.168 1.00 1.67 C ATOM 78 CG LYS A 21 -3.209 3.194 -0.170 1.00 2.31 C ATOM 79 CD LYS A 21 -3.271 4.693 0.094 1.00 3.10 C ATOM 80 CE LYS A 21 -4.472 5.082 0.928 1.00 3.78 C ATOM 81 NZ LYS A 21 -4.588 6.546 1.004 1.00 4.35 N ATOM 0 H LYS A 21 -0.843 4.838 0.028 1.00 0.67 H new ATOM 0 HA LYS A 21 -0.490 1.948 -0.043 1.00 0.88 H new ATOM 0 HB2 LYS A 21 -2.144 3.576 -1.988 1.00 1.67 H new ATOM 0 HB3 LYS A 21 -2.296 1.876 -1.589 1.00 1.67 H new ATOM 0 HG2 LYS A 21 -4.166 2.850 -0.563 1.00 2.31 H new ATOM 0 HG3 LYS A 21 -3.039 2.662 0.766 1.00 2.31 H new ATOM 0 HD2 LYS A 21 -2.360 5.007 0.604 1.00 3.10 H new ATOM 0 HD3 LYS A 21 -3.304 5.226 -0.856 1.00 3.10 H new ATOM 0 HE2 LYS A 21 -5.378 4.661 0.492 1.00 3.78 H new ATOM 0 HE3 LYS A 21 -4.377 4.665 1.931 1.00 3.78 H new ATOM 0 HZ1 LYS A 21 -5.417 6.799 1.579 1.00 4.35 H new ATOM 0 HZ2 LYS A 21 -3.730 6.940 1.440 1.00 4.35 H new ATOM 0 HZ3 LYS A 21 -4.700 6.936 0.046 1.00 4.35 H new ATOM 95 N ILE A 22 1.421 2.211 -1.746 1.00 0.48 N ATOM 96 CA ILE A 22 2.389 2.247 -2.824 1.00 0.59 C ATOM 97 C ILE A 22 2.922 0.852 -3.101 1.00 0.43 C ATOM 98 O ILE A 22 2.525 -0.121 -2.446 1.00 0.51 O ATOM 99 CB ILE A 22 3.597 3.294 -2.548 1.00 1.12 C ATOM 100 CG1 ILE A 22 4.551 2.891 -1.403 1.00 1.51 C ATOM 101 CG2 ILE A 22 3.053 4.671 -2.236 1.00 1.77 C ATOM 102 CD1 ILE A 22 5.606 1.857 -1.731 1.00 2.41 C ATOM 0 H ILE A 22 1.676 1.616 -0.958 1.00 0.48 H new ATOM 0 HA ILE A 22 1.870 2.609 -3.712 1.00 0.59 H new ATOM 0 HB ILE A 22 4.175 3.290 -3.472 1.00 1.12 H new ATOM 0 HG12 ILE A 22 5.054 3.790 -1.047 1.00 1.51 H new ATOM 0 HG13 ILE A 22 3.950 2.513 -0.576 1.00 1.51 H new ATOM 0 HG21 ILE A 22 3.881 5.357 -2.054 1.00 1.77 H new ATOM 0 HG22 ILE A 22 2.464 5.029 -3.080 1.00 1.77 H new ATOM 0 HG23 ILE A 22 2.422 4.621 -1.348 1.00 1.77 H new ATOM 0 HD11 ILE A 22 6.211 1.661 -0.846 1.00 2.41 H new ATOM 0 HD12 ILE A 22 5.123 0.934 -2.053 1.00 2.41 H new ATOM 0 HD13 ILE A 22 6.245 2.230 -2.531 1.00 2.41 H new ATOM 114 N SER A 23 3.806 0.767 -4.034 1.00 0.44 N ATOM 115 CA SER A 23 4.446 -0.477 -4.380 1.00 0.38 C ATOM 116 C SER A 23 5.941 -0.236 -4.465 1.00 0.34 C ATOM 117 O SER A 23 6.366 0.747 -5.103 1.00 0.52 O ATOM 118 CB SER A 23 3.885 -1.020 -5.700 1.00 0.53 C ATOM 119 OG SER A 23 4.022 -0.074 -6.750 1.00 1.33 O ATOM 0 H SER A 23 4.116 1.563 -4.591 1.00 0.44 H new ATOM 0 HA SER A 23 4.248 -1.230 -3.617 1.00 0.38 H new ATOM 0 HB2 SER A 23 4.405 -1.940 -5.967 1.00 0.53 H new ATOM 0 HB3 SER A 23 2.833 -1.274 -5.573 1.00 0.53 H new ATOM 0 HG SER A 23 3.657 -0.450 -7.578 1.00 1.33 H new ATOM 125 N LEU A 24 6.737 -1.087 -3.821 1.00 0.34 N ATOM 126 CA LEU A 24 8.176 -0.887 -3.783 1.00 0.37 C ATOM 127 C LEU A 24 8.836 -2.196 -4.033 1.00 0.35 C ATOM 128 O LEU A 24 8.308 -3.246 -3.660 1.00 0.50 O ATOM 129 CB LEU A 24 8.605 -0.241 -2.423 1.00 0.56 C ATOM 130 CG LEU A 24 10.098 0.044 -2.151 1.00 0.77 C ATOM 131 CD1 LEU A 24 10.210 1.030 -1.008 1.00 1.20 C ATOM 132 CD2 LEU A 24 10.821 -1.225 -1.728 1.00 1.45 C ATOM 0 H LEU A 24 6.409 -1.915 -3.323 1.00 0.34 H new ATOM 0 HA LEU A 24 8.490 -0.190 -4.560 1.00 0.37 H new ATOM 0 HB2 LEU A 24 8.070 0.704 -2.328 1.00 0.56 H new ATOM 0 HB3 LEU A 24 8.247 -0.892 -1.625 1.00 0.56 H new ATOM 0 HG LEU A 24 10.543 0.436 -3.065 1.00 0.77 H new ATOM 0 HD11 LEU A 24 11.261 1.238 -0.808 1.00 1.20 H new ATOM 0 HD12 LEU A 24 9.702 1.956 -1.275 1.00 1.20 H new ATOM 0 HD13 LEU A 24 9.748 0.607 -0.116 1.00 1.20 H new ATOM 0 HD21 LEU A 24 11.871 -1.000 -1.542 1.00 1.45 H new ATOM 0 HD22 LEU A 24 10.367 -1.616 -0.818 1.00 1.45 H new ATOM 0 HD23 LEU A 24 10.744 -1.969 -2.521 1.00 1.45 H new ATOM 144 N ILE A 25 9.947 -2.147 -4.691 1.00 0.29 N ATOM 145 CA ILE A 25 10.668 -3.321 -5.030 1.00 0.28 C ATOM 146 C ILE A 25 12.029 -3.313 -4.335 1.00 0.25 C ATOM 147 O ILE A 25 12.767 -2.316 -4.406 1.00 0.29 O ATOM 148 CB ILE A 25 10.868 -3.399 -6.571 1.00 0.32 C ATOM 149 CG1 ILE A 25 9.513 -3.244 -7.292 1.00 0.39 C ATOM 150 CG2 ILE A 25 11.531 -4.718 -6.949 1.00 0.34 C ATOM 151 CD1 ILE A 25 9.588 -3.232 -8.800 1.00 0.72 C ATOM 0 H ILE A 25 10.381 -1.281 -5.010 1.00 0.29 H new ATOM 0 HA ILE A 25 10.100 -4.191 -4.700 1.00 0.28 H new ATOM 0 HB ILE A 25 11.520 -2.584 -6.885 1.00 0.32 H new ATOM 0 HG12 ILE A 25 8.859 -4.059 -6.983 1.00 0.39 H new ATOM 0 HG13 ILE A 25 9.046 -2.317 -6.959 1.00 0.39 H new ATOM 0 HG21 ILE A 25 11.666 -4.761 -8.030 1.00 0.34 H new ATOM 0 HG22 ILE A 25 12.502 -4.791 -6.459 1.00 0.34 H new ATOM 0 HG23 ILE A 25 10.900 -5.547 -6.629 1.00 0.34 H new ATOM 0 HD11 ILE A 25 8.586 -3.119 -9.213 1.00 0.72 H new ATOM 0 HD12 ILE A 25 10.211 -2.400 -9.127 1.00 0.72 H new ATOM 0 HD13 ILE A 25 10.021 -4.169 -9.150 1.00 0.72 H new ATOM 163 N SER A 26 12.354 -4.395 -3.650 1.00 0.27 N ATOM 164 CA SER A 26 13.639 -4.520 -3.021 1.00 0.31 C ATOM 165 C SER A 26 14.689 -4.854 -4.085 1.00 0.29 C ATOM 166 O SER A 26 14.345 -5.202 -5.217 1.00 0.28 O ATOM 167 CB SER A 26 13.626 -5.590 -1.904 1.00 0.45 C ATOM 168 OG SER A 26 14.873 -5.622 -1.177 1.00 1.34 O ATOM 0 H SER A 26 11.738 -5.197 -3.520 1.00 0.27 H new ATOM 0 HA SER A 26 13.890 -3.571 -2.547 1.00 0.31 H new ATOM 0 HB2 SER A 26 12.808 -5.385 -1.214 1.00 0.45 H new ATOM 0 HB3 SER A 26 13.435 -6.570 -2.342 1.00 0.45 H new ATOM 0 HG SER A 26 14.827 -6.308 -0.479 1.00 1.34 H new ATOM 174 N LYS A 27 15.965 -4.808 -3.684 1.00 0.35 N ATOM 175 CA LYS A 27 17.114 -4.956 -4.582 1.00 0.41 C ATOM 176 C LYS A 27 17.098 -6.308 -5.335 1.00 0.45 C ATOM 177 O LYS A 27 17.692 -6.438 -6.388 1.00 0.60 O ATOM 178 CB LYS A 27 18.452 -4.821 -3.801 1.00 0.53 C ATOM 179 CG LYS A 27 18.973 -6.107 -3.094 1.00 0.83 C ATOM 180 CD LYS A 27 18.120 -6.674 -1.922 1.00 0.74 C ATOM 181 CE LYS A 27 18.236 -5.873 -0.622 1.00 1.33 C ATOM 182 NZ LYS A 27 17.494 -4.598 -0.629 1.00 2.12 N ATOM 0 H LYS A 27 16.231 -4.664 -2.710 1.00 0.35 H new ATOM 0 HA LYS A 27 17.037 -4.154 -5.316 1.00 0.41 H new ATOM 0 HB2 LYS A 27 19.219 -4.478 -4.495 1.00 0.53 H new ATOM 0 HB3 LYS A 27 18.331 -4.042 -3.048 1.00 0.53 H new ATOM 0 HG2 LYS A 27 19.073 -6.889 -3.847 1.00 0.83 H new ATOM 0 HG3 LYS A 27 19.974 -5.901 -2.714 1.00 0.83 H new ATOM 0 HD2 LYS A 27 17.074 -6.701 -2.228 1.00 0.74 H new ATOM 0 HD3 LYS A 27 18.423 -7.703 -1.731 1.00 0.74 H new ATOM 0 HE2 LYS A 27 17.874 -6.486 0.203 1.00 1.33 H new ATOM 0 HE3 LYS A 27 19.289 -5.667 -0.428 1.00 1.33 H new ATOM 0 HZ1 LYS A 27 17.538 -4.166 0.316 1.00 2.12 H new ATOM 0 HZ2 LYS A 27 17.919 -3.953 -1.325 1.00 2.12 H new ATOM 0 HZ3 LYS A 27 16.501 -4.776 -0.882 1.00 2.12 H new ATOM 196 N ALA A 28 16.420 -7.285 -4.758 1.00 0.44 N ATOM 197 CA ALA A 28 16.336 -8.622 -5.313 1.00 0.52 C ATOM 198 C ALA A 28 15.044 -8.781 -6.125 1.00 0.41 C ATOM 199 O ALA A 28 14.540 -9.891 -6.299 1.00 0.48 O ATOM 200 CB ALA A 28 16.388 -9.629 -4.174 1.00 0.70 C ATOM 0 H ALA A 28 15.908 -7.170 -3.883 1.00 0.44 H new ATOM 0 HA ALA A 28 17.175 -8.797 -5.987 1.00 0.52 H new ATOM 0 HB1 ALA A 28 16.326 -10.639 -4.578 1.00 0.70 H new ATOM 0 HB2 ALA A 28 17.325 -9.514 -3.629 1.00 0.70 H new ATOM 0 HB3 ALA A 28 15.551 -9.457 -3.497 1.00 0.70 H new ATOM 206 N GLU A 29 14.531 -7.648 -6.626 1.00 0.34 N ATOM 207 CA GLU A 29 13.315 -7.627 -7.458 1.00 0.38 C ATOM 208 C GLU A 29 12.066 -8.035 -6.675 1.00 0.40 C ATOM 209 O GLU A 29 11.066 -8.508 -7.244 1.00 0.55 O ATOM 210 CB GLU A 29 13.499 -8.470 -8.743 1.00 0.58 C ATOM 211 CG GLU A 29 13.958 -7.706 -9.987 1.00 1.38 C ATOM 212 CD GLU A 29 15.105 -6.765 -9.762 1.00 1.79 C ATOM 213 OE1 GLU A 29 16.192 -7.274 -9.424 1.00 2.01 O ATOM 214 OE2 GLU A 29 14.948 -5.543 -9.868 1.00 2.59 O ATOM 0 H GLU A 29 14.941 -6.727 -6.469 1.00 0.34 H new ATOM 0 HA GLU A 29 13.155 -6.594 -7.766 1.00 0.38 H new ATOM 0 HB2 GLU A 29 14.224 -9.257 -8.536 1.00 0.58 H new ATOM 0 HB3 GLU A 29 12.552 -8.960 -8.971 1.00 0.58 H new ATOM 0 HG2 GLU A 29 14.243 -8.427 -10.754 1.00 1.38 H new ATOM 0 HG3 GLU A 29 13.114 -7.140 -10.380 1.00 1.38 H new ATOM 221 N ILE A 30 12.086 -7.775 -5.387 1.00 0.39 N ATOM 222 CA ILE A 30 10.941 -8.112 -4.552 1.00 0.52 C ATOM 223 C ILE A 30 9.950 -6.951 -4.507 1.00 0.55 C ATOM 224 O ILE A 30 10.145 -5.989 -3.775 1.00 0.59 O ATOM 225 CB ILE A 30 11.337 -8.532 -3.101 1.00 0.63 C ATOM 226 CG1 ILE A 30 12.304 -9.738 -3.116 1.00 0.70 C ATOM 227 CG2 ILE A 30 10.088 -8.837 -2.261 1.00 0.80 C ATOM 228 CD1 ILE A 30 11.767 -10.976 -3.829 1.00 1.17 C ATOM 0 H ILE A 30 12.866 -7.339 -4.895 1.00 0.39 H new ATOM 0 HA ILE A 30 10.472 -8.980 -5.015 1.00 0.52 H new ATOM 0 HB ILE A 30 11.858 -7.694 -2.638 1.00 0.63 H new ATOM 0 HG12 ILE A 30 13.235 -9.434 -3.595 1.00 0.70 H new ATOM 0 HG13 ILE A 30 12.547 -10.004 -2.087 1.00 0.70 H new ATOM 0 HG21 ILE A 30 10.389 -9.127 -1.254 1.00 0.80 H new ATOM 0 HG22 ILE A 30 9.458 -7.949 -2.210 1.00 0.80 H new ATOM 0 HG23 ILE A 30 9.529 -9.652 -2.722 1.00 0.80 H new ATOM 0 HD11 ILE A 30 12.512 -11.770 -3.790 1.00 1.17 H new ATOM 0 HD12 ILE A 30 10.853 -11.311 -3.338 1.00 1.17 H new ATOM 0 HD13 ILE A 30 11.552 -10.732 -4.869 1.00 1.17 H new ATOM 240 N ARG A 31 8.932 -7.041 -5.332 1.00 0.64 N ATOM 241 CA ARG A 31 7.890 -6.023 -5.423 1.00 0.75 C ATOM 242 C ARG A 31 6.802 -6.252 -4.367 1.00 0.55 C ATOM 243 O ARG A 31 6.380 -7.390 -4.142 1.00 0.76 O ATOM 244 CB ARG A 31 7.250 -5.962 -6.851 1.00 1.35 C ATOM 245 CG ARG A 31 6.402 -7.177 -7.279 1.00 2.13 C ATOM 246 CD ARG A 31 7.237 -8.429 -7.507 1.00 2.61 C ATOM 247 NE ARG A 31 6.422 -9.586 -7.868 1.00 3.25 N ATOM 248 CZ ARG A 31 6.911 -10.818 -8.061 1.00 3.86 C ATOM 249 NH1 ARG A 31 8.231 -11.033 -8.026 1.00 3.95 N ATOM 250 NH2 ARG A 31 6.080 -11.826 -8.320 1.00 4.71 N ATOM 0 H ARG A 31 8.795 -7.827 -5.968 1.00 0.64 H new ATOM 0 HA ARG A 31 8.370 -5.063 -5.232 1.00 0.75 H new ATOM 0 HB2 ARG A 31 6.623 -5.072 -6.906 1.00 1.35 H new ATOM 0 HB3 ARG A 31 8.051 -5.832 -7.578 1.00 1.35 H new ATOM 0 HG2 ARG A 31 5.654 -7.380 -6.513 1.00 2.13 H new ATOM 0 HG3 ARG A 31 5.863 -6.934 -8.195 1.00 2.13 H new ATOM 0 HD2 ARG A 31 7.963 -8.239 -8.298 1.00 2.61 H new ATOM 0 HD3 ARG A 31 7.802 -8.655 -6.603 1.00 2.61 H new ATOM 0 HE ARG A 31 5.418 -9.447 -7.980 1.00 3.25 H new ATOM 0 HH11 ARG A 31 8.870 -10.257 -7.852 1.00 3.95 H new ATOM 0 HH12 ARG A 31 8.599 -11.973 -8.174 1.00 3.95 H new ATOM 0 HH21 ARG A 31 5.075 -11.658 -8.371 1.00 4.71 H new ATOM 0 HH22 ARG A 31 6.448 -12.766 -8.468 1.00 4.71 H new ATOM 264 N TYR A 32 6.358 -5.194 -3.712 1.00 0.47 N ATOM 265 CA TYR A 32 5.288 -5.343 -2.754 1.00 0.59 C ATOM 266 C TYR A 32 4.153 -4.382 -3.064 1.00 0.56 C ATOM 267 O TYR A 32 4.354 -3.414 -3.783 1.00 0.69 O ATOM 268 CB TYR A 32 5.786 -5.160 -1.303 1.00 0.84 C ATOM 269 CG TYR A 32 5.973 -3.745 -0.753 1.00 1.16 C ATOM 270 CD1 TYR A 32 4.877 -2.931 -0.452 1.00 1.70 C ATOM 271 CD2 TYR A 32 7.239 -3.254 -0.478 1.00 1.32 C ATOM 272 CE1 TYR A 32 5.039 -1.685 0.081 1.00 2.32 C ATOM 273 CE2 TYR A 32 7.407 -2.003 0.072 1.00 1.86 C ATOM 274 CZ TYR A 32 6.308 -1.224 0.346 1.00 2.34 C ATOM 275 OH TYR A 32 6.478 0.015 0.903 1.00 3.01 O ATOM 0 H TYR A 32 6.714 -4.245 -3.824 1.00 0.47 H new ATOM 0 HA TYR A 32 4.911 -6.362 -2.839 1.00 0.59 H new ATOM 0 HB2 TYR A 32 5.085 -5.677 -0.648 1.00 0.84 H new ATOM 0 HB3 TYR A 32 6.743 -5.675 -1.217 1.00 0.84 H new ATOM 0 HD1 TYR A 32 3.879 -3.296 -0.646 1.00 1.70 H new ATOM 0 HD2 TYR A 32 8.105 -3.860 -0.698 1.00 1.32 H new ATOM 0 HE1 TYR A 32 4.179 -1.067 0.293 1.00 2.32 H new ATOM 0 HE2 TYR A 32 8.399 -1.635 0.287 1.00 1.86 H new ATOM 0 HH TYR A 32 7.434 0.189 1.027 1.00 3.01 H new ATOM 285 N GLU A 33 2.982 -4.647 -2.487 1.00 0.53 N ATOM 286 CA GLU A 33 1.793 -3.833 -2.668 1.00 0.52 C ATOM 287 C GLU A 33 1.075 -3.782 -1.320 1.00 0.42 C ATOM 288 O GLU A 33 0.814 -4.831 -0.739 1.00 0.51 O ATOM 289 CB GLU A 33 0.905 -4.513 -3.736 1.00 0.74 C ATOM 290 CG GLU A 33 -0.377 -3.784 -4.100 1.00 1.40 C ATOM 291 CD GLU A 33 -1.122 -4.503 -5.200 1.00 1.81 C ATOM 292 OE1 GLU A 33 -0.818 -4.283 -6.407 1.00 2.45 O ATOM 293 OE2 GLU A 33 -2.030 -5.297 -4.880 1.00 2.23 O ATOM 0 H GLU A 33 2.836 -5.447 -1.872 1.00 0.53 H new ATOM 0 HA GLU A 33 2.029 -2.822 -2.999 1.00 0.52 H new ATOM 0 HB2 GLU A 33 1.496 -4.642 -4.643 1.00 0.74 H new ATOM 0 HB3 GLU A 33 0.644 -5.510 -3.381 1.00 0.74 H new ATOM 0 HG2 GLU A 33 -1.014 -3.702 -3.219 1.00 1.40 H new ATOM 0 HG3 GLU A 33 -0.143 -2.769 -4.420 1.00 1.40 H new ATOM 300 N GLY A 34 0.785 -2.592 -0.820 1.00 0.40 N ATOM 301 CA GLY A 34 0.130 -2.461 0.488 1.00 0.43 C ATOM 302 C GLY A 34 0.357 -1.089 1.089 1.00 0.36 C ATOM 303 O GLY A 34 0.554 -0.118 0.339 1.00 0.45 O ATOM 0 H GLY A 34 0.986 -1.708 -1.287 1.00 0.40 H new ATOM 0 HA2 GLY A 34 -0.940 -2.639 0.380 1.00 0.43 H new ATOM 0 HA3 GLY A 34 0.513 -3.224 1.166 1.00 0.43 H new ATOM 307 N ILE A 35 0.376 -0.988 2.438 1.00 0.35 N ATOM 308 CA ILE A 35 0.540 0.295 3.059 1.00 0.39 C ATOM 309 C ILE A 35 1.881 0.485 3.771 1.00 0.40 C ATOM 310 O ILE A 35 2.202 -0.201 4.745 1.00 0.61 O ATOM 311 CB ILE A 35 -0.641 0.771 3.965 1.00 0.49 C ATOM 312 CG1 ILE A 35 -1.130 -0.285 4.987 1.00 0.69 C ATOM 313 CG2 ILE A 35 -1.800 1.330 3.150 1.00 0.79 C ATOM 314 CD1 ILE A 35 -1.955 -1.424 4.411 1.00 0.93 C ATOM 0 H ILE A 35 0.280 -1.773 3.082 1.00 0.35 H new ATOM 0 HA ILE A 35 0.531 0.955 2.191 1.00 0.39 H new ATOM 0 HB ILE A 35 -0.221 1.582 4.560 1.00 0.49 H new ATOM 0 HG12 ILE A 35 -0.260 -0.708 5.489 1.00 0.69 H new ATOM 0 HG13 ILE A 35 -1.723 0.220 5.749 1.00 0.69 H new ATOM 0 HG21 ILE A 35 -2.597 1.648 3.822 1.00 0.79 H new ATOM 0 HG22 ILE A 35 -1.456 2.183 2.566 1.00 0.79 H new ATOM 0 HG23 ILE A 35 -2.178 0.559 2.478 1.00 0.79 H new ATOM 0 HD11 ILE A 35 -2.245 -2.104 5.212 1.00 0.93 H new ATOM 0 HD12 ILE A 35 -2.849 -1.021 3.936 1.00 0.93 H new ATOM 0 HD13 ILE A 35 -1.363 -1.964 3.672 1.00 0.93 H new ATOM 326 N LEU A 36 2.641 1.414 3.246 1.00 0.33 N ATOM 327 CA LEU A 36 3.931 1.820 3.782 1.00 0.40 C ATOM 328 C LEU A 36 3.720 2.729 5.006 1.00 0.41 C ATOM 329 O LEU A 36 2.736 3.501 5.051 1.00 0.44 O ATOM 330 CB LEU A 36 4.729 2.502 2.639 1.00 0.56 C ATOM 331 CG LEU A 36 6.098 3.132 2.949 1.00 0.78 C ATOM 332 CD1 LEU A 36 6.824 3.320 1.650 1.00 1.55 C ATOM 333 CD2 LEU A 36 5.933 4.499 3.615 1.00 1.72 C ATOM 0 H LEU A 36 2.376 1.929 2.406 1.00 0.33 H new ATOM 0 HA LEU A 36 4.510 0.966 4.134 1.00 0.40 H new ATOM 0 HB2 LEU A 36 4.880 1.759 1.856 1.00 0.56 H new ATOM 0 HB3 LEU A 36 4.096 3.284 2.219 1.00 0.56 H new ATOM 0 HG LEU A 36 6.648 2.479 3.626 1.00 0.78 H new ATOM 0 HD11 LEU A 36 7.800 3.766 1.840 1.00 1.55 H new ATOM 0 HD12 LEU A 36 6.955 2.354 1.163 1.00 1.55 H new ATOM 0 HD13 LEU A 36 6.245 3.977 1.001 1.00 1.55 H new ATOM 0 HD21 LEU A 36 6.915 4.923 3.824 1.00 1.72 H new ATOM 0 HD22 LEU A 36 5.385 5.165 2.948 1.00 1.72 H new ATOM 0 HD23 LEU A 36 5.381 4.385 4.548 1.00 1.72 H new ATOM 345 N TYR A 37 4.636 2.649 5.979 1.00 0.44 N ATOM 346 CA TYR A 37 4.487 3.390 7.232 1.00 0.50 C ATOM 347 C TYR A 37 5.508 4.549 7.288 1.00 0.52 C ATOM 348 O TYR A 37 5.133 5.716 7.482 1.00 0.64 O ATOM 349 CB TYR A 37 4.730 2.419 8.402 1.00 0.59 C ATOM 350 CG TYR A 37 4.236 2.879 9.781 1.00 0.68 C ATOM 351 CD1 TYR A 37 2.933 2.637 10.222 1.00 0.77 C ATOM 352 CD2 TYR A 37 5.085 3.577 10.630 1.00 0.78 C ATOM 353 CE1 TYR A 37 2.503 3.079 11.463 1.00 0.91 C ATOM 354 CE2 TYR A 37 4.662 4.020 11.863 1.00 0.91 C ATOM 355 CZ TYR A 37 3.296 3.655 12.292 1.00 0.95 C ATOM 356 OH TYR A 37 2.963 4.220 13.526 1.00 1.11 O ATOM 0 H TYR A 37 5.482 2.082 5.921 1.00 0.44 H new ATOM 0 HA TYR A 37 3.484 3.812 7.298 1.00 0.50 H new ATOM 0 HB2 TYR A 37 4.248 1.470 8.165 1.00 0.59 H new ATOM 0 HB3 TYR A 37 5.801 2.225 8.469 1.00 0.59 H new ATOM 0 HD1 TYR A 37 2.249 2.096 9.585 1.00 0.77 H new ATOM 0 HD2 TYR A 37 6.099 3.777 10.316 1.00 0.78 H new ATOM 0 HE1 TYR A 37 1.469 2.935 11.741 1.00 0.91 H new ATOM 0 HE2 TYR A 37 5.306 4.614 12.495 1.00 0.91 H new ATOM 0 HH TYR A 37 3.769 4.588 13.945 1.00 1.11 H new ATOM 366 N THR A 38 6.774 4.221 7.073 1.00 0.49 N ATOM 367 CA THR A 38 7.865 5.186 7.147 1.00 0.56 C ATOM 368 C THR A 38 8.844 4.808 6.061 1.00 0.56 C ATOM 369 O THR A 38 8.899 3.616 5.696 1.00 0.52 O ATOM 370 CB THR A 38 8.577 5.064 8.523 1.00 0.66 C ATOM 371 OG1 THR A 38 7.614 5.209 9.588 1.00 0.82 O ATOM 372 CG2 THR A 38 9.665 6.123 8.701 1.00 0.94 C ATOM 0 H THR A 38 7.076 3.275 6.841 1.00 0.49 H new ATOM 0 HA THR A 38 7.496 6.205 7.028 1.00 0.56 H new ATOM 0 HB THR A 38 9.044 4.080 8.558 1.00 0.66 H new ATOM 0 HG1 THR A 38 8.068 5.130 10.453 1.00 0.82 H new ATOM 0 HG21 THR A 38 10.136 6.000 9.676 1.00 0.94 H new ATOM 0 HG22 THR A 38 10.415 6.009 7.919 1.00 0.94 H new ATOM 0 HG23 THR A 38 9.220 7.116 8.635 1.00 0.94 H new ATOM 380 N ILE A 39 9.598 5.761 5.510 1.00 0.72 N ATOM 381 CA ILE A 39 10.496 5.387 4.460 1.00 0.79 C ATOM 382 C ILE A 39 11.657 6.423 4.250 1.00 1.01 C ATOM 383 O ILE A 39 11.465 7.521 3.735 1.00 1.31 O ATOM 384 CB ILE A 39 9.654 5.112 3.137 1.00 1.02 C ATOM 385 CG1 ILE A 39 10.373 4.212 2.141 1.00 1.15 C ATOM 386 CG2 ILE A 39 9.103 6.375 2.466 1.00 1.13 C ATOM 387 CD1 ILE A 39 11.720 4.673 1.662 1.00 1.45 C ATOM 0 H ILE A 39 9.596 6.748 5.769 1.00 0.72 H new ATOM 0 HA ILE A 39 11.008 4.468 4.744 1.00 0.79 H new ATOM 0 HB ILE A 39 8.783 4.561 3.491 1.00 1.02 H new ATOM 0 HG12 ILE A 39 10.492 3.229 2.596 1.00 1.15 H new ATOM 0 HG13 ILE A 39 9.728 4.085 1.271 1.00 1.15 H new ATOM 0 HG21 ILE A 39 8.543 6.098 1.573 1.00 1.13 H new ATOM 0 HG22 ILE A 39 8.445 6.898 3.160 1.00 1.13 H new ATOM 0 HG23 ILE A 39 9.929 7.029 2.187 1.00 1.13 H new ATOM 0 HD11 ILE A 39 12.125 3.945 0.959 1.00 1.45 H new ATOM 0 HD12 ILE A 39 11.619 5.639 1.167 1.00 1.45 H new ATOM 0 HD13 ILE A 39 12.395 4.770 2.512 1.00 1.45 H new ATOM 399 N ASP A 40 12.832 6.063 4.723 1.00 0.96 N ATOM 400 CA ASP A 40 14.091 6.812 4.447 1.00 1.24 C ATOM 401 C ASP A 40 15.157 5.936 3.918 1.00 1.25 C ATOM 402 O ASP A 40 15.502 4.905 4.552 1.00 1.13 O ATOM 403 CB ASP A 40 14.664 7.532 5.620 1.00 1.31 C ATOM 404 CG ASP A 40 13.882 8.763 6.015 1.00 2.02 C ATOM 405 OD1 ASP A 40 12.967 8.671 6.821 1.00 2.56 O ATOM 406 OD2 ASP A 40 14.223 9.853 5.522 1.00 2.48 O ATOM 0 H ASP A 40 12.966 5.243 5.314 1.00 0.96 H new ATOM 0 HA ASP A 40 13.777 7.549 3.708 1.00 1.24 H new ATOM 0 HB2 ASP A 40 14.706 6.850 6.469 1.00 1.31 H new ATOM 0 HB3 ASP A 40 15.690 7.821 5.393 1.00 1.31 H new ATOM 411 N THR A 41 15.769 6.372 2.848 1.00 1.54 N ATOM 412 CA THR A 41 16.774 5.590 2.191 1.00 1.72 C ATOM 413 C THR A 41 18.064 5.447 3.008 1.00 1.69 C ATOM 414 O THR A 41 18.659 4.398 2.996 1.00 1.85 O ATOM 415 CB THR A 41 17.050 6.066 0.719 1.00 2.15 C ATOM 416 OG1 THR A 41 17.953 5.177 0.047 1.00 2.76 O ATOM 417 CG2 THR A 41 17.627 7.482 0.696 1.00 2.54 C ATOM 0 H THR A 41 15.583 7.275 2.412 1.00 1.54 H new ATOM 0 HA THR A 41 16.355 4.586 2.119 1.00 1.72 H new ATOM 0 HB THR A 41 16.093 6.062 0.197 1.00 2.15 H new ATOM 0 HG1 THR A 41 17.529 4.300 -0.061 1.00 2.76 H new ATOM 0 HG21 THR A 41 17.808 7.785 -0.335 1.00 2.54 H new ATOM 0 HG22 THR A 41 16.919 8.171 1.157 1.00 2.54 H new ATOM 0 HG23 THR A 41 18.566 7.501 1.250 1.00 2.54 H new ATOM 425 N GLU A 42 18.469 6.459 3.749 1.00 1.61 N ATOM 426 CA GLU A 42 19.734 6.318 4.443 1.00 1.64 C ATOM 427 C GLU A 42 19.588 5.396 5.663 1.00 1.37 C ATOM 428 O GLU A 42 20.223 4.360 5.735 1.00 1.56 O ATOM 429 CB GLU A 42 20.274 7.691 4.861 1.00 1.77 C ATOM 430 CG GLU A 42 21.656 7.635 5.507 1.00 2.30 C ATOM 431 CD GLU A 42 22.155 8.978 5.976 1.00 2.79 C ATOM 432 OE1 GLU A 42 22.738 9.728 5.162 1.00 3.21 O ATOM 433 OE2 GLU A 42 22.004 9.288 7.165 1.00 3.22 O ATOM 0 H GLU A 42 17.974 7.341 3.883 1.00 1.61 H new ATOM 0 HA GLU A 42 20.450 5.862 3.759 1.00 1.64 H new ATOM 0 HB2 GLU A 42 20.318 8.337 3.984 1.00 1.77 H new ATOM 0 HB3 GLU A 42 19.574 8.150 5.560 1.00 1.77 H new ATOM 0 HG2 GLU A 42 21.624 6.951 6.355 1.00 2.30 H new ATOM 0 HG3 GLU A 42 22.367 7.222 4.791 1.00 2.30 H new ATOM 440 N ASN A 43 18.745 5.766 6.614 1.00 1.11 N ATOM 441 CA ASN A 43 18.550 4.880 7.778 1.00 1.14 C ATOM 442 C ASN A 43 17.138 4.670 8.237 1.00 1.21 C ATOM 443 O ASN A 43 16.827 3.658 8.868 1.00 1.44 O ATOM 444 CB ASN A 43 19.453 5.096 8.977 1.00 1.24 C ATOM 445 CG ASN A 43 19.233 6.402 9.765 1.00 1.60 C ATOM 446 OD1 ASN A 43 18.992 7.500 9.086 1.00 2.01 O flip ATOM 447 ND2 ASN A 43 19.362 6.413 10.991 1.00 2.26 N flip ATOM 0 H ASN A 43 18.202 6.630 6.619 1.00 1.11 H new ATOM 0 HA ASN A 43 18.879 3.955 7.305 1.00 1.14 H new ATOM 0 HB2 ASN A 43 19.322 4.257 9.660 1.00 1.24 H new ATOM 0 HB3 ASN A 43 20.488 5.071 8.636 1.00 1.24 H new ATOM 0 HD21 ASN A 43 19.549 5.544 11.492 1.00 2.26 H new ATOM 0 HD22 ASN A 43 19.282 7.291 11.504 1.00 2.26 H new ATOM 454 N SER A 44 16.276 5.600 7.946 1.00 1.16 N ATOM 455 CA SER A 44 14.918 5.556 8.493 1.00 1.40 C ATOM 456 C SER A 44 13.994 4.919 7.473 1.00 1.17 C ATOM 457 O SER A 44 12.871 5.329 7.273 1.00 1.36 O ATOM 458 CB SER A 44 14.470 6.958 8.909 1.00 1.82 C ATOM 459 OG SER A 44 15.419 7.550 9.790 1.00 2.28 O ATOM 0 H SER A 44 16.470 6.398 7.341 1.00 1.16 H new ATOM 0 HA SER A 44 14.889 4.943 9.394 1.00 1.40 H new ATOM 0 HB2 SER A 44 14.348 7.583 8.025 1.00 1.82 H new ATOM 0 HB3 SER A 44 13.497 6.904 9.398 1.00 1.82 H new ATOM 0 HG SER A 44 15.115 8.447 10.043 1.00 2.28 H new ATOM 465 N THR A 45 14.538 3.852 6.957 1.00 0.90 N ATOM 466 CA THR A 45 14.133 2.910 5.957 1.00 0.79 C ATOM 467 C THR A 45 12.672 2.522 5.935 1.00 0.71 C ATOM 468 O THR A 45 11.818 3.145 6.539 1.00 0.86 O ATOM 469 CB THR A 45 15.015 1.669 6.180 1.00 0.92 C ATOM 470 OG1 THR A 45 14.807 1.172 7.511 1.00 1.10 O ATOM 471 CG2 THR A 45 16.477 2.075 6.051 1.00 1.21 C ATOM 0 H THR A 45 15.457 3.578 7.304 1.00 0.90 H new ATOM 0 HA THR A 45 14.263 3.386 4.985 1.00 0.79 H new ATOM 0 HB THR A 45 14.760 0.904 5.446 1.00 0.92 H new ATOM 0 HG1 THR A 45 15.366 0.380 7.656 1.00 1.10 H new ATOM 0 HG21 THR A 45 17.112 1.203 6.207 1.00 1.21 H new ATOM 0 HG22 THR A 45 16.656 2.480 5.055 1.00 1.21 H new ATOM 0 HG23 THR A 45 16.711 2.833 6.798 1.00 1.21 H new ATOM 479 N VAL A 46 12.383 1.525 5.174 1.00 0.55 N ATOM 480 CA VAL A 46 11.051 1.272 4.795 1.00 0.53 C ATOM 481 C VAL A 46 10.432 0.330 5.775 1.00 0.46 C ATOM 482 O VAL A 46 10.722 -0.878 5.797 1.00 0.56 O ATOM 483 CB VAL A 46 11.025 0.576 3.433 1.00 0.65 C ATOM 484 CG1 VAL A 46 9.626 0.550 2.820 1.00 0.88 C ATOM 485 CG2 VAL A 46 12.098 1.126 2.490 1.00 0.70 C ATOM 0 H VAL A 46 13.067 0.867 4.801 1.00 0.55 H new ATOM 0 HA VAL A 46 10.513 2.219 4.758 1.00 0.53 H new ATOM 0 HB VAL A 46 11.284 -0.470 3.600 1.00 0.65 H new ATOM 0 HG11 VAL A 46 9.661 0.046 1.854 1.00 0.88 H new ATOM 0 HG12 VAL A 46 8.948 0.015 3.484 1.00 0.88 H new ATOM 0 HG13 VAL A 46 9.270 1.571 2.683 1.00 0.88 H new ATOM 0 HG21 VAL A 46 12.045 0.604 1.534 1.00 0.70 H new ATOM 0 HG22 VAL A 46 11.932 2.192 2.332 1.00 0.70 H new ATOM 0 HG23 VAL A 46 13.083 0.974 2.932 1.00 0.70 H new ATOM 495 N ALA A 47 9.655 0.903 6.634 1.00 0.46 N ATOM 496 CA ALA A 47 8.916 0.166 7.576 1.00 0.47 C ATOM 497 C ALA A 47 7.601 -0.169 6.951 1.00 0.42 C ATOM 498 O ALA A 47 6.779 0.741 6.661 1.00 0.40 O ATOM 499 CB ALA A 47 8.735 0.947 8.870 1.00 0.51 C ATOM 0 H ALA A 47 9.521 1.912 6.693 1.00 0.46 H new ATOM 0 HA ALA A 47 9.448 -0.747 7.844 1.00 0.47 H new ATOM 0 HB1 ALA A 47 8.160 0.350 9.578 1.00 0.51 H new ATOM 0 HB2 ALA A 47 9.712 1.175 9.297 1.00 0.51 H new ATOM 0 HB3 ALA A 47 8.204 1.876 8.663 1.00 0.51 H new ATOM 505 N LEU A 48 7.414 -1.430 6.692 1.00 0.49 N ATOM 506 CA LEU A 48 6.225 -1.908 6.081 1.00 0.55 C ATOM 507 C LEU A 48 5.481 -2.788 7.055 1.00 0.55 C ATOM 508 O LEU A 48 6.034 -3.733 7.617 1.00 0.66 O ATOM 509 CB LEU A 48 6.575 -2.680 4.821 1.00 0.77 C ATOM 510 CG LEU A 48 5.403 -3.215 4.023 1.00 1.04 C ATOM 511 CD1 LEU A 48 4.523 -2.075 3.527 1.00 1.75 C ATOM 512 CD2 LEU A 48 5.896 -4.038 2.878 1.00 1.48 C ATOM 0 H LEU A 48 8.096 -2.158 6.905 1.00 0.49 H new ATOM 0 HA LEU A 48 5.586 -1.069 5.807 1.00 0.55 H new ATOM 0 HB2 LEU A 48 7.164 -2.031 4.173 1.00 0.77 H new ATOM 0 HB3 LEU A 48 7.214 -3.519 5.098 1.00 0.77 H new ATOM 0 HG LEU A 48 4.799 -3.848 4.673 1.00 1.04 H new ATOM 0 HD11 LEU A 48 3.688 -2.482 2.957 1.00 1.75 H new ATOM 0 HD12 LEU A 48 4.141 -1.513 4.379 1.00 1.75 H new ATOM 0 HD13 LEU A 48 5.110 -1.413 2.890 1.00 1.75 H new ATOM 0 HD21 LEU A 48 5.046 -4.418 2.311 1.00 1.48 H new ATOM 0 HD22 LEU A 48 6.519 -3.423 2.229 1.00 1.48 H new ATOM 0 HD23 LEU A 48 6.482 -4.875 3.257 1.00 1.48 H new ATOM 524 N ALA A 49 4.246 -2.484 7.252 1.00 0.54 N ATOM 525 CA ALA A 49 3.431 -3.191 8.169 1.00 0.59 C ATOM 526 C ALA A 49 2.088 -3.292 7.571 1.00 0.53 C ATOM 527 O ALA A 49 1.753 -2.479 6.723 1.00 0.69 O ATOM 528 CB ALA A 49 3.359 -2.450 9.487 1.00 0.76 C ATOM 0 H ALA A 49 3.768 -1.723 6.770 1.00 0.54 H new ATOM 0 HA ALA A 49 3.843 -4.181 8.366 1.00 0.59 H new ATOM 0 HB1 ALA A 49 2.729 -3.005 10.182 1.00 0.76 H new ATOM 0 HB2 ALA A 49 4.361 -2.352 9.904 1.00 0.76 H new ATOM 0 HB3 ALA A 49 2.935 -1.459 9.325 1.00 0.76 H new ATOM 534 N LYS A 50 1.323 -4.310 7.978 1.00 0.55 N ATOM 535 CA LYS A 50 -0.058 -4.543 7.517 1.00 0.70 C ATOM 536 C LYS A 50 -0.205 -4.516 6.011 1.00 0.60 C ATOM 537 O LYS A 50 -1.287 -4.300 5.505 1.00 0.74 O ATOM 538 CB LYS A 50 -1.099 -3.666 8.273 1.00 0.98 C ATOM 539 CG LYS A 50 -0.826 -2.182 8.236 1.00 1.44 C ATOM 540 CD LYS A 50 -1.723 -1.395 9.186 1.00 1.95 C ATOM 541 CE LYS A 50 -1.358 0.087 9.177 1.00 2.92 C ATOM 542 NZ LYS A 50 -2.110 0.862 10.195 1.00 3.63 N ATOM 0 H LYS A 50 1.647 -5.008 8.647 1.00 0.55 H new ATOM 0 HA LYS A 50 -0.296 -5.571 7.791 1.00 0.70 H new ATOM 0 HB2 LYS A 50 -2.085 -3.850 7.847 1.00 0.98 H new ATOM 0 HB3 LYS A 50 -1.136 -3.988 9.314 1.00 0.98 H new ATOM 0 HG2 LYS A 50 0.217 -2.002 8.495 1.00 1.44 H new ATOM 0 HG3 LYS A 50 -0.970 -1.815 7.220 1.00 1.44 H new ATOM 0 HD2 LYS A 50 -2.766 -1.519 8.894 1.00 1.95 H new ATOM 0 HD3 LYS A 50 -1.626 -1.792 10.197 1.00 1.95 H new ATOM 0 HE2 LYS A 50 -0.289 0.196 9.358 1.00 2.92 H new ATOM 0 HE3 LYS A 50 -1.557 0.501 8.189 1.00 2.92 H new ATOM 0 HZ1 LYS A 50 -1.827 1.862 10.149 1.00 3.63 H new ATOM 0 HZ2 LYS A 50 -3.130 0.782 10.009 1.00 3.63 H new ATOM 0 HZ3 LYS A 50 -1.901 0.486 11.142 1.00 3.63 H new ATOM 556 N VAL A 51 0.889 -4.870 5.309 1.00 0.64 N ATOM 557 CA VAL A 51 0.895 -4.832 3.854 1.00 0.54 C ATOM 558 C VAL A 51 -0.046 -5.919 3.298 1.00 0.72 C ATOM 559 O VAL A 51 0.185 -7.119 3.444 1.00 1.07 O ATOM 560 CB VAL A 51 2.383 -5.053 3.344 1.00 0.78 C ATOM 561 CG1 VAL A 51 3.013 -6.320 3.921 1.00 1.52 C ATOM 562 CG2 VAL A 51 2.477 -5.065 1.826 1.00 1.44 C ATOM 0 H VAL A 51 1.765 -5.180 5.730 1.00 0.64 H new ATOM 0 HA VAL A 51 0.537 -3.865 3.501 1.00 0.54 H new ATOM 0 HB VAL A 51 2.950 -4.198 3.711 1.00 0.78 H new ATOM 0 HG11 VAL A 51 4.030 -6.426 3.542 1.00 1.52 H new ATOM 0 HG12 VAL A 51 3.036 -6.252 5.009 1.00 1.52 H new ATOM 0 HG13 VAL A 51 2.423 -7.187 3.624 1.00 1.52 H new ATOM 0 HG21 VAL A 51 3.514 -5.219 1.527 1.00 1.44 H new ATOM 0 HG22 VAL A 51 1.861 -5.872 1.430 1.00 1.44 H new ATOM 0 HG23 VAL A 51 2.123 -4.112 1.432 1.00 1.44 H new ATOM 572 N ARG A 52 -1.129 -5.453 2.716 1.00 0.93 N ATOM 573 CA ARG A 52 -2.114 -6.233 2.084 1.00 1.36 C ATOM 574 C ARG A 52 -3.074 -5.305 1.376 1.00 1.77 C ATOM 575 O ARG A 52 -2.855 -4.090 1.346 1.00 2.15 O ATOM 576 CB ARG A 52 -2.865 -7.090 3.081 1.00 1.98 C ATOM 577 CG ARG A 52 -2.645 -8.592 2.899 1.00 2.57 C ATOM 578 CD ARG A 52 -3.076 -9.067 1.504 1.00 3.14 C ATOM 579 NE ARG A 52 -2.863 -10.495 1.328 1.00 3.81 N ATOM 580 CZ ARG A 52 -3.322 -11.247 0.315 1.00 4.54 C ATOM 581 NH1 ARG A 52 -4.038 -10.694 -0.669 1.00 4.84 N ATOM 582 NH2 ARG A 52 -3.054 -12.547 0.294 1.00 5.32 N ATOM 0 H ARG A 52 -1.337 -4.455 2.682 1.00 0.93 H new ATOM 0 HA ARG A 52 -1.634 -6.904 1.372 1.00 1.36 H new ATOM 0 HB2 ARG A 52 -2.561 -6.808 4.089 1.00 1.98 H new ATOM 0 HB3 ARG A 52 -3.931 -6.876 2.998 1.00 1.98 H new ATOM 0 HG2 ARG A 52 -1.592 -8.826 3.053 1.00 2.57 H new ATOM 0 HG3 ARG A 52 -3.207 -9.136 3.658 1.00 2.57 H new ATOM 0 HD2 ARG A 52 -4.130 -8.836 1.351 1.00 3.14 H new ATOM 0 HD3 ARG A 52 -2.516 -8.520 0.745 1.00 3.14 H new ATOM 0 HE ARG A 52 -2.312 -10.971 2.043 1.00 3.81 H new ATOM 0 HH11 ARG A 52 -4.239 -9.694 -0.654 1.00 4.84 H new ATOM 0 HH12 ARG A 52 -4.383 -11.272 -1.435 1.00 4.84 H new ATOM 0 HH21 ARG A 52 -2.504 -12.966 1.043 1.00 5.32 H new ATOM 0 HH22 ARG A 52 -3.398 -13.126 -0.472 1.00 5.32 H new ATOM 920 N TYR A 74 5.510 -8.713 9.899 1.00 2.52 N ATOM 921 CA TYR A 74 5.764 -7.510 9.064 1.00 1.62 C ATOM 922 C TYR A 74 7.185 -7.562 8.458 1.00 1.55 C ATOM 923 O TYR A 74 7.959 -8.468 8.766 1.00 2.04 O ATOM 924 CB TYR A 74 5.551 -6.184 9.839 1.00 1.64 C ATOM 925 CG TYR A 74 4.288 -6.148 10.703 1.00 2.33 C ATOM 926 CD1 TYR A 74 3.021 -6.207 10.118 1.00 3.09 C ATOM 927 CD2 TYR A 74 4.366 -6.062 12.078 1.00 2.84 C ATOM 928 CE1 TYR A 74 1.871 -6.168 10.889 1.00 4.10 C ATOM 929 CE2 TYR A 74 3.224 -6.023 12.855 1.00 3.84 C ATOM 930 CZ TYR A 74 1.997 -6.083 12.289 1.00 4.41 C ATOM 931 OH TYR A 74 0.839 -6.036 13.046 1.00 5.54 O ATOM 0 HA TYR A 74 5.029 -7.525 8.259 1.00 1.62 H new ATOM 0 HB2 TYR A 74 6.417 -6.008 10.477 1.00 1.64 H new ATOM 0 HB3 TYR A 74 5.510 -5.363 9.124 1.00 1.64 H new ATOM 0 HD1 TYR A 74 2.936 -6.285 9.044 1.00 3.09 H new ATOM 0 HD2 TYR A 74 5.335 -6.025 12.554 1.00 2.84 H new ATOM 0 HE1 TYR A 74 0.896 -6.202 10.425 1.00 4.10 H new ATOM 0 HE2 TYR A 74 3.312 -5.944 13.928 1.00 3.84 H new ATOM 0 HH TYR A 74 1.071 -5.980 13.996 1.00 5.54 H new ATOM 941 N ILE A 75 7.530 -6.616 7.594 1.00 1.22 N ATOM 942 CA ILE A 75 8.841 -6.634 6.937 1.00 1.39 C ATOM 943 C ILE A 75 9.448 -5.233 6.794 1.00 0.98 C ATOM 944 O ILE A 75 8.733 -4.245 6.622 1.00 1.15 O ATOM 945 CB ILE A 75 8.816 -7.362 5.542 1.00 2.16 C ATOM 946 CG1 ILE A 75 7.715 -6.786 4.625 1.00 2.78 C ATOM 947 CG2 ILE A 75 8.686 -8.873 5.689 1.00 2.77 C ATOM 948 CD1 ILE A 75 7.621 -7.452 3.264 1.00 3.80 C ATOM 0 H ILE A 75 6.932 -5.833 7.331 1.00 1.22 H new ATOM 0 HA ILE A 75 9.483 -7.213 7.601 1.00 1.39 H new ATOM 0 HB ILE A 75 9.777 -7.170 5.064 1.00 2.16 H new ATOM 0 HG12 ILE A 75 6.753 -6.880 5.129 1.00 2.78 H new ATOM 0 HG13 ILE A 75 7.898 -5.721 4.483 1.00 2.78 H new ATOM 0 HG21 ILE A 75 8.673 -9.335 4.702 1.00 2.77 H new ATOM 0 HG22 ILE A 75 9.532 -9.257 6.258 1.00 2.77 H new ATOM 0 HG23 ILE A 75 7.760 -9.109 6.213 1.00 2.77 H new ATOM 0 HD11 ILE A 75 6.823 -6.987 2.685 1.00 3.80 H new ATOM 0 HD12 ILE A 75 8.567 -7.336 2.736 1.00 3.80 H new ATOM 0 HD13 ILE A 75 7.405 -8.513 3.392 1.00 3.80 H new ATOM 960 N ILE A 76 10.764 -5.160 6.883 1.00 0.97 N ATOM 961 CA ILE A 76 11.493 -3.897 6.757 1.00 0.87 C ATOM 962 C ILE A 76 12.388 -3.985 5.519 1.00 0.78 C ATOM 963 O ILE A 76 12.811 -5.086 5.133 1.00 1.17 O ATOM 964 CB ILE A 76 12.402 -3.641 8.017 1.00 1.64 C ATOM 965 CG1 ILE A 76 11.581 -3.708 9.324 1.00 2.14 C ATOM 966 CG2 ILE A 76 13.160 -2.301 7.927 1.00 1.87 C ATOM 967 CD1 ILE A 76 10.449 -2.701 9.426 1.00 2.42 C ATOM 0 H ILE A 76 11.363 -5.970 7.044 1.00 0.97 H new ATOM 0 HA ILE A 76 10.777 -3.080 6.674 1.00 0.87 H new ATOM 0 HB ILE A 76 13.145 -4.439 8.032 1.00 1.64 H new ATOM 0 HG12 ILE A 76 11.165 -4.711 9.422 1.00 2.14 H new ATOM 0 HG13 ILE A 76 12.256 -3.559 10.167 1.00 2.14 H new ATOM 0 HG21 ILE A 76 13.773 -2.169 8.818 1.00 1.87 H new ATOM 0 HG22 ILE A 76 13.799 -2.303 7.044 1.00 1.87 H new ATOM 0 HG23 ILE A 76 12.444 -1.482 7.855 1.00 1.87 H new ATOM 0 HD11 ILE A 76 9.934 -2.828 10.378 1.00 2.42 H new ATOM 0 HD12 ILE A 76 10.854 -1.691 9.365 1.00 2.42 H new ATOM 0 HD13 ILE A 76 9.746 -2.860 8.609 1.00 2.42 H new ATOM 979 N PHE A 77 12.673 -2.862 4.892 1.00 0.64 N ATOM 980 CA PHE A 77 13.538 -2.849 3.744 1.00 0.75 C ATOM 981 C PHE A 77 14.686 -1.902 3.975 1.00 0.68 C ATOM 982 O PHE A 77 14.498 -0.823 4.516 1.00 0.65 O ATOM 983 CB PHE A 77 12.798 -2.490 2.451 1.00 1.02 C ATOM 984 CG PHE A 77 11.744 -3.478 2.040 1.00 1.18 C ATOM 985 CD1 PHE A 77 12.061 -4.553 1.225 1.00 1.44 C ATOM 986 CD2 PHE A 77 10.429 -3.330 2.453 1.00 1.69 C ATOM 987 CE1 PHE A 77 11.094 -5.462 0.839 1.00 1.87 C ATOM 988 CE2 PHE A 77 9.465 -4.235 2.077 1.00 2.31 C ATOM 989 CZ PHE A 77 9.796 -5.297 1.259 1.00 2.30 C ATOM 0 H PHE A 77 12.314 -1.947 5.164 1.00 0.64 H new ATOM 0 HA PHE A 77 13.920 -3.862 3.616 1.00 0.75 H new ATOM 0 HB2 PHE A 77 12.333 -1.512 2.574 1.00 1.02 H new ATOM 0 HB3 PHE A 77 13.526 -2.398 1.645 1.00 1.02 H new ATOM 0 HD1 PHE A 77 13.078 -4.682 0.887 1.00 1.44 H new ATOM 0 HD2 PHE A 77 10.158 -2.492 3.079 1.00 1.69 H new ATOM 0 HE1 PHE A 77 11.358 -6.299 0.209 1.00 1.87 H new ATOM 0 HE2 PHE A 77 8.448 -4.115 2.422 1.00 2.31 H new ATOM 0 HZ PHE A 77 9.035 -5.998 0.949 1.00 2.30 H new ATOM 999 N ARG A 78 15.863 -2.331 3.542 1.00 0.76 N ATOM 1000 CA ARG A 78 17.148 -1.626 3.667 1.00 0.80 C ATOM 1001 C ARG A 78 17.129 -0.124 3.348 1.00 0.71 C ATOM 1002 O ARG A 78 17.970 0.597 3.843 1.00 1.01 O ATOM 1003 CB ARG A 78 18.124 -2.298 2.743 1.00 1.04 C ATOM 1004 CG ARG A 78 18.524 -3.714 3.134 1.00 1.36 C ATOM 1005 CD ARG A 78 19.397 -3.704 4.360 1.00 1.38 C ATOM 1006 NE ARG A 78 20.655 -2.978 4.119 1.00 2.06 N ATOM 1007 CZ ARG A 78 21.685 -2.928 4.968 1.00 2.69 C ATOM 1008 NH1 ARG A 78 21.664 -3.655 6.089 1.00 3.02 N ATOM 1009 NH2 ARG A 78 22.751 -2.189 4.675 1.00 3.45 N ATOM 0 H ARG A 78 15.961 -3.228 3.067 1.00 0.76 H new ATOM 0 HA ARG A 78 17.422 -1.686 4.720 1.00 0.80 H new ATOM 0 HB2 ARG A 78 17.693 -2.324 1.742 1.00 1.04 H new ATOM 0 HB3 ARG A 78 19.025 -1.687 2.686 1.00 1.04 H new ATOM 0 HG2 ARG A 78 17.631 -4.310 3.323 1.00 1.36 H new ATOM 0 HG3 ARG A 78 19.055 -4.188 2.308 1.00 1.36 H new ATOM 0 HD2 ARG A 78 18.860 -3.239 5.187 1.00 1.38 H new ATOM 0 HD3 ARG A 78 19.618 -4.729 4.659 1.00 1.38 H new ATOM 0 HE ARG A 78 20.747 -2.475 3.236 1.00 2.06 H new ATOM 0 HH11 ARG A 78 20.861 -4.249 6.297 1.00 3.02 H new ATOM 0 HH12 ARG A 78 22.451 -3.616 6.737 1.00 3.02 H new ATOM 0 HH21 ARG A 78 22.781 -1.661 3.803 1.00 3.45 H new ATOM 0 HH22 ARG A 78 23.538 -2.150 5.323 1.00 3.45 H new ATOM 1023 N GLY A 79 16.206 0.330 2.519 1.00 0.66 N ATOM 1024 CA GLY A 79 16.165 1.752 2.135 1.00 0.72 C ATOM 1025 C GLY A 79 17.265 2.123 1.157 1.00 0.64 C ATOM 1026 O GLY A 79 16.995 2.473 0.032 1.00 0.76 O ATOM 0 H GLY A 79 15.478 -0.247 2.097 1.00 0.66 H new ATOM 0 HA2 GLY A 79 15.196 1.977 1.689 1.00 0.72 H new ATOM 0 HA3 GLY A 79 16.255 2.369 3.029 1.00 0.72 H new ATOM 1030 N SER A 80 18.487 2.020 1.596 1.00 0.62 N ATOM 1031 CA SER A 80 19.663 2.331 0.798 1.00 0.79 C ATOM 1032 C SER A 80 19.899 1.238 -0.250 1.00 0.77 C ATOM 1033 O SER A 80 20.755 1.377 -1.119 1.00 1.04 O ATOM 1034 CB SER A 80 20.882 2.485 1.745 1.00 0.94 C ATOM 1035 OG SER A 80 22.097 2.747 1.045 1.00 1.64 O ATOM 0 H SER A 80 18.710 1.710 2.542 1.00 0.62 H new ATOM 0 HA SER A 80 19.514 3.267 0.260 1.00 0.79 H new ATOM 0 HB2 SER A 80 20.690 3.296 2.447 1.00 0.94 H new ATOM 0 HB3 SER A 80 20.996 1.575 2.333 1.00 0.94 H new ATOM 0 HG SER A 80 21.991 2.501 0.102 1.00 1.64 H new ATOM 1041 N ASP A 81 19.128 0.163 -0.152 1.00 0.61 N ATOM 1042 CA ASP A 81 19.242 -0.955 -1.070 1.00 0.76 C ATOM 1043 C ASP A 81 17.904 -1.192 -1.792 1.00 0.58 C ATOM 1044 O ASP A 81 17.577 -2.341 -2.140 1.00 0.63 O ATOM 1045 CB ASP A 81 19.623 -2.245 -0.311 1.00 0.99 C ATOM 1046 CG ASP A 81 20.983 -2.222 0.403 1.00 1.58 C ATOM 1047 OD1 ASP A 81 22.021 -2.500 -0.270 1.00 2.00 O ATOM 1048 OD2 ASP A 81 21.028 -1.872 1.585 1.00 1.92 O ATOM 0 H ASP A 81 18.411 0.045 0.563 1.00 0.61 H new ATOM 0 HA ASP A 81 20.019 -0.713 -1.795 1.00 0.76 H new ATOM 0 HB2 ASP A 81 18.849 -2.452 0.428 1.00 0.99 H new ATOM 0 HB3 ASP A 81 19.619 -3.075 -1.018 1.00 0.99 H new ATOM 1053 N ILE A 82 17.113 -0.141 -2.005 1.00 0.49 N ATOM 1054 CA ILE A 82 15.846 -0.286 -2.767 1.00 0.42 C ATOM 1055 C ILE A 82 16.080 -0.373 -4.279 1.00 0.38 C ATOM 1056 O ILE A 82 17.163 -0.051 -4.764 1.00 0.47 O ATOM 1057 CB ILE A 82 14.752 0.802 -2.419 1.00 0.49 C ATOM 1058 CG1 ILE A 82 15.278 2.268 -2.495 1.00 0.96 C ATOM 1059 CG2 ILE A 82 14.123 0.522 -1.055 1.00 0.89 C ATOM 1060 CD1 ILE A 82 15.701 2.762 -3.865 1.00 1.70 C ATOM 0 H ILE A 82 17.309 0.804 -1.675 1.00 0.49 H new ATOM 0 HA ILE A 82 15.435 -1.240 -2.435 1.00 0.42 H new ATOM 0 HB ILE A 82 13.988 0.717 -3.191 1.00 0.49 H new ATOM 0 HG12 ILE A 82 14.499 2.931 -2.118 1.00 0.96 H new ATOM 0 HG13 ILE A 82 16.129 2.361 -1.820 1.00 0.96 H new ATOM 0 HG21 ILE A 82 13.374 1.283 -0.837 1.00 0.89 H new ATOM 0 HG22 ILE A 82 13.650 -0.460 -1.067 1.00 0.89 H new ATOM 0 HG23 ILE A 82 14.896 0.543 -0.287 1.00 0.89 H new ATOM 0 HD11 ILE A 82 16.047 3.793 -3.789 1.00 1.70 H new ATOM 0 HD12 ILE A 82 16.508 2.135 -4.245 1.00 1.70 H new ATOM 0 HD13 ILE A 82 14.852 2.714 -4.547 1.00 1.70 H new ATOM 1072 N LYS A 83 15.084 -0.836 -4.997 1.00 0.34 N ATOM 1073 CA LYS A 83 15.149 -0.916 -6.445 1.00 0.36 C ATOM 1074 C LYS A 83 14.290 0.174 -7.067 1.00 0.38 C ATOM 1075 O LYS A 83 14.794 1.065 -7.745 1.00 0.58 O ATOM 1076 CB LYS A 83 14.649 -2.258 -6.916 1.00 0.50 C ATOM 1077 CG LYS A 83 14.802 -2.480 -8.410 1.00 0.86 C ATOM 1078 CD LYS A 83 16.244 -2.721 -8.856 1.00 0.97 C ATOM 1079 CE LYS A 83 16.781 -4.027 -8.270 1.00 1.01 C ATOM 1080 NZ LYS A 83 18.061 -4.445 -8.867 1.00 1.59 N ATOM 0 H LYS A 83 14.206 -1.168 -4.599 1.00 0.34 H new ATOM 0 HA LYS A 83 16.187 -0.785 -6.750 1.00 0.36 H new ATOM 0 HB2 LYS A 83 15.188 -3.043 -6.385 1.00 0.50 H new ATOM 0 HB3 LYS A 83 13.597 -2.357 -6.649 1.00 0.50 H new ATOM 0 HG2 LYS A 83 14.193 -3.335 -8.705 1.00 0.86 H new ATOM 0 HG3 LYS A 83 14.409 -1.612 -8.939 1.00 0.86 H new ATOM 0 HD2 LYS A 83 16.292 -2.758 -9.944 1.00 0.97 H new ATOM 0 HD3 LYS A 83 16.872 -1.889 -8.538 1.00 0.97 H new ATOM 0 HE2 LYS A 83 16.910 -3.910 -7.194 1.00 1.01 H new ATOM 0 HE3 LYS A 83 16.043 -4.815 -8.418 1.00 1.01 H new ATOM 0 HZ1 LYS A 83 18.374 -5.335 -8.430 1.00 1.59 H new ATOM 0 HZ2 LYS A 83 17.937 -4.586 -9.890 1.00 1.59 H new ATOM 0 HZ3 LYS A 83 18.777 -3.709 -8.703 1.00 1.59 H new ATOM 1094 N ASP A 84 12.993 0.109 -6.790 1.00 0.34 N ATOM 1095 CA ASP A 84 12.003 1.010 -7.384 1.00 0.44 C ATOM 1096 C ASP A 84 10.808 1.171 -6.452 1.00 0.48 C ATOM 1097 O ASP A 84 10.520 0.287 -5.661 1.00 0.78 O ATOM 1098 CB ASP A 84 11.540 0.461 -8.740 1.00 0.77 C ATOM 1099 CG ASP A 84 10.450 1.297 -9.395 1.00 1.37 C ATOM 1100 OD1 ASP A 84 10.768 2.371 -9.947 1.00 1.49 O ATOM 1101 OD2 ASP A 84 9.283 0.888 -9.368 1.00 2.22 O ATOM 0 H ASP A 84 12.593 -0.572 -6.145 1.00 0.34 H new ATOM 0 HA ASP A 84 12.464 1.986 -7.534 1.00 0.44 H new ATOM 0 HB2 ASP A 84 12.397 0.405 -9.412 1.00 0.77 H new ATOM 0 HB3 ASP A 84 11.174 -0.557 -8.605 1.00 0.77 H new ATOM 1106 N LEU A 85 10.173 2.324 -6.521 1.00 0.48 N ATOM 1107 CA LEU A 85 8.977 2.649 -5.772 1.00 0.72 C ATOM 1108 C LEU A 85 8.182 3.727 -6.466 1.00 0.61 C ATOM 1109 O LEU A 85 8.727 4.731 -6.918 1.00 0.86 O ATOM 1110 CB LEU A 85 9.203 2.941 -4.233 1.00 1.47 C ATOM 1111 CG LEU A 85 10.319 3.926 -3.742 1.00 2.12 C ATOM 1112 CD1 LEU A 85 11.707 3.418 -4.065 1.00 2.79 C ATOM 1113 CD2 LEU A 85 10.128 5.349 -4.255 1.00 2.86 C ATOM 0 H LEU A 85 10.487 3.086 -7.121 1.00 0.48 H new ATOM 0 HA LEU A 85 8.380 1.737 -5.765 1.00 0.72 H new ATOM 0 HB2 LEU A 85 8.257 3.312 -3.839 1.00 1.47 H new ATOM 0 HB3 LEU A 85 9.394 1.981 -3.753 1.00 1.47 H new ATOM 0 HG LEU A 85 10.218 3.965 -2.657 1.00 2.12 H new ATOM 0 HD11 LEU A 85 12.448 4.132 -3.707 1.00 2.79 H new ATOM 0 HD12 LEU A 85 11.865 2.456 -3.578 1.00 2.79 H new ATOM 0 HD13 LEU A 85 11.809 3.300 -5.144 1.00 2.79 H new ATOM 0 HD21 LEU A 85 10.932 5.982 -3.880 1.00 2.86 H new ATOM 0 HD22 LEU A 85 10.145 5.348 -5.345 1.00 2.86 H new ATOM 0 HD23 LEU A 85 9.170 5.736 -3.907 1.00 2.86 H new ATOM 1125 N THR A 86 6.911 3.501 -6.582 1.00 0.61 N ATOM 1126 CA THR A 86 6.038 4.442 -7.215 1.00 0.83 C ATOM 1127 C THR A 86 4.913 4.781 -6.250 1.00 0.83 C ATOM 1128 O THR A 86 4.415 3.898 -5.510 1.00 0.91 O ATOM 1129 CB THR A 86 5.492 3.902 -8.588 1.00 1.18 C ATOM 1130 OG1 THR A 86 4.691 4.882 -9.250 1.00 1.88 O ATOM 1131 CG2 THR A 86 4.677 2.636 -8.408 1.00 1.64 C ATOM 0 H THR A 86 6.448 2.659 -6.241 1.00 0.61 H new ATOM 0 HA THR A 86 6.594 5.349 -7.453 1.00 0.83 H new ATOM 0 HB THR A 86 6.364 3.676 -9.201 1.00 1.18 H new ATOM 0 HG1 THR A 86 4.367 4.519 -10.101 1.00 1.88 H new ATOM 0 HG21 THR A 86 4.317 2.294 -9.378 1.00 1.64 H new ATOM 0 HG22 THR A 86 5.300 1.863 -7.959 1.00 1.64 H new ATOM 0 HG23 THR A 86 3.827 2.840 -7.757 1.00 1.64 H new ATOM 1139 N VAL A 87 4.538 6.044 -6.214 1.00 1.10 N ATOM 1140 CA VAL A 87 3.537 6.510 -5.291 1.00 1.29 C ATOM 1141 C VAL A 87 2.301 6.963 -6.039 1.00 1.44 C ATOM 1142 O VAL A 87 2.281 8.057 -6.645 1.00 1.74 O ATOM 1143 CB VAL A 87 4.063 7.689 -4.415 1.00 1.88 C ATOM 1144 CG1 VAL A 87 3.013 8.144 -3.404 1.00 2.70 C ATOM 1145 CG2 VAL A 87 5.375 7.338 -3.720 1.00 2.21 C ATOM 0 H VAL A 87 4.919 6.768 -6.822 1.00 1.10 H new ATOM 0 HA VAL A 87 3.290 5.675 -4.635 1.00 1.29 H new ATOM 0 HB VAL A 87 4.263 8.522 -5.089 1.00 1.88 H new ATOM 0 HG11 VAL A 87 3.412 8.966 -2.810 1.00 2.70 H new ATOM 0 HG12 VAL A 87 2.120 8.478 -3.932 1.00 2.70 H new ATOM 0 HG13 VAL A 87 2.757 7.313 -2.747 1.00 2.70 H new ATOM 0 HG21 VAL A 87 5.707 8.185 -3.120 1.00 2.21 H new ATOM 0 HG22 VAL A 87 5.224 6.473 -3.074 1.00 2.21 H new ATOM 0 HG23 VAL A 87 6.132 7.104 -4.469 1.00 2.21 H new