USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 12 SER OG : rot 168:sc= 1.86 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0596 X(o=-0.06,f=-0.056) USER MOD Single : A 18 ASN : amide:sc= -0.215 X(o=-0.21,f=-0.069) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.159 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.839 K(o=-0.84,f=-3.6!) USER MOD Single : B 4 GLN : amide:sc= -0.343 K(o=-0.34,f=-1.8!) USER MOD Single : B 5 HIS : no HE2:sc= -2.24 K(o=-2.2,f=-3.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.468 2.362 3.102 1.00 0.00 N ATOM 11 CA ILE A 2 -5.090 2.517 2.562 1.00 0.00 C ATOM 12 C ILE A 2 -4.950 3.892 1.905 1.00 0.00 C ATOM 13 O ILE A 2 -4.173 4.721 2.335 1.00 0.00 O ATOM 14 CB ILE A 2 -4.829 1.430 1.519 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.261 0.071 2.076 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.338 1.390 1.188 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.258 -0.965 0.951 1.00 0.00 C ATOM 0 HA ILE A 2 -4.369 2.426 3.375 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.398 1.651 0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.585 -0.239 2.872 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.256 0.145 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.151 0.615 0.444 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.027 2.356 0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.770 1.170 2.092 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.565 -1.933 1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.952 -0.656 0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.254 -1.046 0.534 1.00 0.00 H new ATOM 29 N VAL A 3 -5.693 4.135 0.860 1.00 0.00 N ATOM 30 CA VAL A 3 -5.605 5.449 0.165 1.00 0.00 C ATOM 31 C VAL A 3 -5.533 6.581 1.193 1.00 0.00 C ATOM 32 O VAL A 3 -4.841 7.561 0.999 1.00 0.00 O ATOM 33 CB VAL A 3 -6.840 5.640 -0.715 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.739 4.729 -1.940 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.091 5.280 0.086 1.00 0.00 C ATOM 0 H VAL A 3 -6.360 3.477 0.457 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.706 5.469 -0.451 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.900 6.679 -1.040 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.620 4.865 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.845 4.983 -2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.681 3.690 -1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.974 5.415 -0.538 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.030 4.241 0.408 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.162 5.927 0.960 1.00 0.00 H new ATOM 45 N GLU A 4 -6.248 6.458 2.280 1.00 0.00 N ATOM 46 CA GLU A 4 -6.229 7.528 3.319 1.00 0.00 C ATOM 47 C GLU A 4 -4.801 8.041 3.509 1.00 0.00 C ATOM 48 O GLU A 4 -4.531 9.216 3.365 1.00 0.00 O ATOM 49 CB GLU A 4 -6.748 6.965 4.643 1.00 0.00 C ATOM 50 CG GLU A 4 -7.651 7.998 5.317 1.00 0.00 C ATOM 51 CD GLU A 4 -8.872 8.264 4.434 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.019 7.576 3.436 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.640 9.151 4.768 1.00 0.00 O ATOM 0 H GLU A 4 -6.846 5.660 2.493 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.867 8.351 2.997 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.301 6.043 4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.912 6.715 5.297 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.968 7.636 6.295 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.101 8.924 5.483 1.00 0.00 H new ATOM 60 N GLN A 5 -3.882 7.173 3.829 1.00 0.00 N ATOM 61 CA GLN A 5 -2.478 7.628 4.022 1.00 0.00 C ATOM 62 C GLN A 5 -1.643 7.214 2.814 1.00 0.00 C ATOM 63 O GLN A 5 -0.585 7.754 2.561 1.00 0.00 O ATOM 64 CB GLN A 5 -1.897 6.999 5.290 1.00 0.00 C ATOM 65 CG GLN A 5 -2.995 6.869 6.346 1.00 0.00 C ATOM 66 CD GLN A 5 -2.477 6.035 7.519 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.025 4.997 7.832 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.432 6.448 8.185 1.00 0.00 N ATOM 0 H GLN A 5 -4.041 6.175 3.964 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.460 8.713 4.124 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.478 6.018 5.063 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.081 7.613 5.672 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.299 7.856 6.694 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.877 6.398 5.913 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.972 7.320 7.922 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.076 5.899 8.968 1.00 0.00 H new ATOM 77 N CYS A 6 -2.117 6.266 2.057 1.00 0.00 N ATOM 78 CA CYS A 6 -1.356 5.826 0.859 1.00 0.00 C ATOM 79 C CYS A 6 -1.752 6.700 -0.329 1.00 0.00 C ATOM 80 O CYS A 6 -1.479 6.379 -1.467 1.00 0.00 O ATOM 81 CB CYS A 6 -1.690 4.364 0.548 1.00 0.00 C ATOM 82 SG CYS A 6 -0.385 3.259 1.159 1.00 0.00 S ATOM 0 H CYS A 6 -2.998 5.778 2.217 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.287 5.919 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.642 4.098 1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.808 4.234 -0.528 1.00 0.00 H new ATOM 87 N CYS A 7 -2.393 7.805 -0.075 1.00 0.00 N ATOM 88 CA CYS A 7 -2.805 8.698 -1.192 1.00 0.00 C ATOM 89 C CYS A 7 -3.061 10.104 -0.651 1.00 0.00 C ATOM 90 O CYS A 7 -2.749 11.092 -1.285 1.00 0.00 O ATOM 91 CB CYS A 7 -4.085 8.158 -1.829 1.00 0.00 C ATOM 92 SG CYS A 7 -4.384 9.012 -3.398 1.00 0.00 S ATOM 0 H CYS A 7 -2.650 8.129 0.858 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.013 8.734 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.995 7.085 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.929 8.305 -1.156 1.00 0.00 H new ATOM 97 N THR A 8 -3.624 10.201 0.522 1.00 0.00 N ATOM 98 CA THR A 8 -3.896 11.540 1.111 1.00 0.00 C ATOM 99 C THR A 8 -2.756 11.889 2.077 1.00 0.00 C ATOM 100 O THR A 8 -2.614 13.017 2.504 1.00 0.00 O ATOM 101 CB THR A 8 -5.259 11.495 1.835 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.244 12.094 1.005 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.206 12.245 3.171 1.00 0.00 C ATOM 0 H THR A 8 -3.907 9.408 1.098 1.00 0.00 H new ATOM 0 HA THR A 8 -3.943 12.310 0.340 1.00 0.00 H new ATOM 0 HB THR A 8 -5.507 10.453 2.036 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.113 12.068 1.457 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.181 12.195 3.656 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.456 11.787 3.816 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.943 13.288 2.993 1.00 0.00 H new ATOM 111 N SER A 9 -1.945 10.925 2.419 1.00 0.00 N ATOM 112 CA SER A 9 -0.815 11.190 3.349 1.00 0.00 C ATOM 113 C SER A 9 0.464 10.576 2.782 1.00 0.00 C ATOM 114 O SER A 9 0.615 10.420 1.586 1.00 0.00 O ATOM 115 CB SER A 9 -1.123 10.554 4.701 1.00 0.00 C ATOM 116 OG SER A 9 -0.716 11.435 5.740 1.00 0.00 O ATOM 0 H SER A 9 -2.018 9.962 2.092 1.00 0.00 H new ATOM 0 HA SER A 9 -0.681 12.265 3.468 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.190 10.345 4.783 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.604 9.600 4.794 1.00 0.00 H new ATOM 0 HG SER A 9 -0.915 11.029 6.610 1.00 0.00 H new ATOM 122 N ILE A 10 1.385 10.216 3.633 1.00 0.00 N ATOM 123 CA ILE A 10 2.651 9.603 3.148 1.00 0.00 C ATOM 124 C ILE A 10 2.663 8.119 3.519 1.00 0.00 C ATOM 125 O ILE A 10 2.557 7.759 4.675 1.00 0.00 O ATOM 126 CB ILE A 10 3.841 10.305 3.807 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.832 11.789 3.429 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.142 9.667 3.323 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.605 11.937 1.923 1.00 0.00 C ATOM 0 H ILE A 10 1.314 10.321 4.645 1.00 0.00 H new ATOM 0 HA ILE A 10 2.722 9.711 2.066 1.00 0.00 H new ATOM 0 HB ILE A 10 3.767 10.204 4.890 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.047 12.309 3.978 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.778 12.252 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.989 10.167 3.792 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.151 8.610 3.591 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.216 9.768 2.240 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.599 12.994 1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.406 11.432 1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.648 11.490 1.654 1.00 0.00 H new ATOM 141 N CYS A 11 2.783 7.250 2.551 1.00 0.00 N ATOM 142 CA CYS A 11 2.791 5.791 2.867 1.00 0.00 C ATOM 143 C CYS A 11 4.225 5.261 2.845 1.00 0.00 C ATOM 144 O CYS A 11 5.027 5.642 2.016 1.00 0.00 O ATOM 145 CB CYS A 11 1.954 5.040 1.832 1.00 0.00 C ATOM 146 SG CYS A 11 0.529 4.276 2.646 1.00 0.00 S ATOM 0 H CYS A 11 2.875 7.484 1.562 1.00 0.00 H new ATOM 0 HA CYS A 11 2.368 5.638 3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.617 5.726 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.560 4.277 1.344 1.00 0.00 H new ATOM 151 N SER A 12 4.554 4.382 3.753 1.00 0.00 N ATOM 152 CA SER A 12 5.932 3.822 3.790 1.00 0.00 C ATOM 153 C SER A 12 5.897 2.351 3.371 1.00 0.00 C ATOM 154 O SER A 12 4.864 1.712 3.403 1.00 0.00 O ATOM 155 CB SER A 12 6.477 3.934 5.211 1.00 0.00 C ATOM 156 OG SER A 12 5.394 4.092 6.118 1.00 0.00 O ATOM 0 H SER A 12 3.924 4.028 4.473 1.00 0.00 H new ATOM 0 HA SER A 12 6.573 4.376 3.105 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.051 3.043 5.464 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.156 4.783 5.286 1.00 0.00 H new ATOM 0 HG SER A 12 5.715 3.967 7.036 1.00 0.00 H new ATOM 162 N LEU A 13 7.017 1.806 2.978 1.00 0.00 N ATOM 163 CA LEU A 13 7.042 0.376 2.556 1.00 0.00 C ATOM 164 C LEU A 13 6.741 -0.524 3.756 1.00 0.00 C ATOM 165 O LEU A 13 6.102 -1.549 3.627 1.00 0.00 O ATOM 166 CB LEU A 13 8.419 0.030 1.996 1.00 0.00 C ATOM 167 CG LEU A 13 8.247 -0.913 0.807 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.598 -2.215 1.277 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.356 -0.249 -0.245 1.00 0.00 C ATOM 0 H LEU A 13 7.914 2.289 2.931 1.00 0.00 H new ATOM 0 HA LEU A 13 6.286 0.218 1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.938 0.937 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.031 -0.441 2.765 1.00 0.00 H new ATOM 0 HG LEU A 13 9.223 -1.131 0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.475 -2.888 0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.233 -2.688 2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.622 -1.999 1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.233 -0.921 -1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.381 -0.031 0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.819 0.679 -0.581 1.00 0.00 H new ATOM 181 N TYR A 14 7.197 -0.153 4.921 1.00 0.00 N ATOM 182 CA TYR A 14 6.934 -0.996 6.121 1.00 0.00 C ATOM 183 C TYR A 14 5.462 -0.871 6.521 1.00 0.00 C ATOM 184 O TYR A 14 4.851 -1.813 6.983 1.00 0.00 O ATOM 185 CB TYR A 14 7.824 -0.534 7.279 1.00 0.00 C ATOM 186 CG TYR A 14 7.313 0.782 7.819 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.202 0.804 8.672 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.952 1.978 7.469 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.729 2.023 9.175 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.480 3.198 7.971 1.00 0.00 C ATOM 191 CZ TYR A 14 6.368 3.221 8.824 1.00 0.00 C ATOM 192 OH TYR A 14 5.903 4.422 9.318 1.00 0.00 O ATOM 0 H TYR A 14 7.738 0.694 5.093 1.00 0.00 H new ATOM 0 HA TYR A 14 7.158 -2.037 5.889 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.829 -1.285 8.069 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.853 -0.423 6.938 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.710 -0.119 8.942 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.809 1.960 6.812 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.873 2.040 9.833 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.973 4.120 7.701 1.00 0.00 H new ATOM 0 HH TYR A 14 6.460 5.153 8.978 1.00 0.00 H new ATOM 202 N GLN A 15 4.888 0.288 6.347 1.00 0.00 N ATOM 203 CA GLN A 15 3.456 0.472 6.717 1.00 0.00 C ATOM 204 C GLN A 15 2.580 -0.379 5.804 1.00 0.00 C ATOM 205 O GLN A 15 1.582 -0.926 6.228 1.00 0.00 O ATOM 206 CB GLN A 15 3.073 1.946 6.568 1.00 0.00 C ATOM 207 CG GLN A 15 1.651 2.158 7.090 1.00 0.00 C ATOM 208 CD GLN A 15 1.667 2.188 8.619 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.165 1.287 9.261 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.228 3.193 9.233 1.00 0.00 N ATOM 0 H GLN A 15 5.348 1.114 5.965 1.00 0.00 H new ATOM 0 HA GLN A 15 3.307 0.163 7.752 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.772 2.572 7.122 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.136 2.245 5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.245 3.092 6.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.000 1.357 6.738 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.649 3.949 8.694 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.245 3.223 10.252 1.00 0.00 H new ATOM 219 N LEU A 16 2.936 -0.505 4.556 1.00 0.00 N ATOM 220 CA LEU A 16 2.112 -1.325 3.651 1.00 0.00 C ATOM 221 C LEU A 16 2.397 -2.796 3.940 1.00 0.00 C ATOM 222 O LEU A 16 1.523 -3.635 3.854 1.00 0.00 O ATOM 223 CB LEU A 16 2.426 -0.937 2.199 1.00 0.00 C ATOM 224 CG LEU A 16 3.376 -1.937 1.536 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.631 -3.240 1.250 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.867 -1.348 0.219 1.00 0.00 C ATOM 0 H LEU A 16 3.759 -0.075 4.133 1.00 0.00 H new ATOM 0 HA LEU A 16 1.048 -1.152 3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.499 -0.883 1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.872 0.057 2.177 1.00 0.00 H new ATOM 0 HG LEU A 16 4.218 -2.137 2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.309 -3.951 0.778 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.259 -3.659 2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.792 -3.041 0.583 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.545 -2.051 -0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.016 -1.158 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.392 -0.412 0.412 1.00 0.00 H new ATOM 238 N GLU A 17 3.599 -3.113 4.318 1.00 0.00 N ATOM 239 CA GLU A 17 3.901 -4.524 4.652 1.00 0.00 C ATOM 240 C GLU A 17 2.866 -4.958 5.680 1.00 0.00 C ATOM 241 O GLU A 17 2.493 -6.109 5.777 1.00 0.00 O ATOM 242 CB GLU A 17 5.307 -4.621 5.244 1.00 0.00 C ATOM 243 CG GLU A 17 6.285 -5.100 4.170 1.00 0.00 C ATOM 244 CD GLU A 17 7.405 -5.912 4.823 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.185 -7.082 5.088 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.464 -5.349 5.048 1.00 0.00 O ATOM 0 H GLU A 17 4.379 -2.462 4.409 1.00 0.00 H new ATOM 0 HA GLU A 17 3.863 -5.161 3.769 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.619 -3.649 5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.310 -5.312 6.087 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.762 -5.710 3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.704 -4.246 3.638 1.00 0.00 H new ATOM 253 N ASN A 18 2.379 -4.005 6.428 1.00 0.00 N ATOM 254 CA ASN A 18 1.337 -4.289 7.445 1.00 0.00 C ATOM 255 C ASN A 18 -0.003 -4.456 6.727 1.00 0.00 C ATOM 256 O ASN A 18 -0.869 -5.190 7.161 1.00 0.00 O ATOM 257 CB ASN A 18 1.270 -3.112 8.423 1.00 0.00 C ATOM 258 CG ASN A 18 2.012 -3.474 9.711 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.907 -2.767 10.129 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.674 -4.553 10.362 1.00 0.00 N ATOM 0 H ASN A 18 2.666 -3.028 6.373 1.00 0.00 H new ATOM 0 HA ASN A 18 1.570 -5.199 7.998 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.715 -2.225 7.972 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.231 -2.869 8.646 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.161 -4.803 11.222 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.922 -5.146 10.011 1.00 0.00 H new ATOM 267 N TYR A 19 -0.168 -3.788 5.615 1.00 0.00 N ATOM 268 CA TYR A 19 -1.435 -3.909 4.844 1.00 0.00 C ATOM 269 C TYR A 19 -1.605 -5.362 4.396 1.00 0.00 C ATOM 270 O TYR A 19 -2.673 -5.779 3.996 1.00 0.00 O ATOM 271 CB TYR A 19 -1.368 -3.006 3.603 1.00 0.00 C ATOM 272 CG TYR A 19 -1.677 -1.566 3.966 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.564 -1.261 5.011 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.069 -0.529 3.244 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.837 0.076 5.329 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.343 0.806 3.564 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.225 1.109 4.608 1.00 0.00 C ATOM 278 OH TYR A 19 -2.495 2.425 4.924 1.00 0.00 O ATOM 0 H TYR A 19 0.526 -3.161 5.208 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.276 -3.608 5.469 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.376 -3.068 3.156 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.078 -3.357 2.854 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.035 -2.056 5.569 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.388 -0.761 2.439 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.521 0.310 6.132 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.874 1.602 3.005 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.988 3.015 4.328 1.00 0.00 H new ATOM 288 N CYS A 20 -0.553 -6.134 4.456 1.00 0.00 N ATOM 289 CA CYS A 20 -0.649 -7.558 4.029 1.00 0.00 C ATOM 290 C CYS A 20 -0.645 -8.468 5.259 1.00 0.00 C ATOM 291 O CYS A 20 -0.458 -9.664 5.155 1.00 0.00 O ATOM 292 CB CYS A 20 0.546 -7.905 3.139 1.00 0.00 C ATOM 293 SG CYS A 20 -0.039 -8.724 1.635 1.00 0.00 S ATOM 0 H CYS A 20 0.367 -5.839 4.782 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.575 -7.705 3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.097 -7.000 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.236 -8.556 3.676 1.00 0.00 H new ATOM 0 HG CYS A 20 0.976 -9.017 0.878 1.00 0.00 H new ATOM 352 N ASN B 3 7.899 7.276 0.059 1.00 0.00 N ATOM 353 CA ASN B 3 7.054 7.887 1.122 1.00 0.00 C ATOM 354 C ASN B 3 6.169 8.975 0.508 1.00 0.00 C ATOM 355 O ASN B 3 6.168 10.108 0.945 1.00 0.00 O ATOM 356 CB ASN B 3 7.954 8.504 2.195 1.00 0.00 C ATOM 357 CG ASN B 3 9.021 9.371 1.527 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.928 9.673 0.353 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.040 9.789 2.229 1.00 0.00 N ATOM 0 HA ASN B 3 6.424 7.120 1.573 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.359 9.106 2.882 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.426 7.718 2.785 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.757 10.368 1.792 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.119 9.536 3.214 1.00 0.00 H new ATOM 366 N GLN B 4 5.422 8.640 -0.510 1.00 0.00 N ATOM 367 CA GLN B 4 4.546 9.650 -1.159 1.00 0.00 C ATOM 368 C GLN B 4 3.124 9.097 -1.291 1.00 0.00 C ATOM 369 O GLN B 4 2.787 8.073 -0.726 1.00 0.00 O ATOM 370 CB GLN B 4 5.106 9.960 -2.546 1.00 0.00 C ATOM 371 CG GLN B 4 5.874 11.283 -2.507 1.00 0.00 C ATOM 372 CD GLN B 4 7.360 11.016 -2.756 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.843 9.929 -2.515 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.111 11.972 -3.234 1.00 0.00 N ATOM 0 H GLN B 4 5.383 7.706 -0.919 1.00 0.00 H new ATOM 0 HA GLN B 4 4.516 10.557 -0.555 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.765 9.155 -2.871 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.295 10.020 -3.271 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.484 11.965 -3.263 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.737 11.767 -1.540 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.706 12.886 -3.437 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.103 11.805 -3.404 1.00 0.00 H new ATOM 383 N HIS B 5 2.288 9.775 -2.034 1.00 0.00 N ATOM 384 CA HIS B 5 0.892 9.312 -2.217 1.00 0.00 C ATOM 385 C HIS B 5 0.827 8.357 -3.413 1.00 0.00 C ATOM 386 O HIS B 5 0.855 8.775 -4.554 1.00 0.00 O ATOM 387 CB HIS B 5 -0.012 10.520 -2.474 1.00 0.00 C ATOM 388 CG HIS B 5 0.427 11.666 -1.606 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.240 11.984 -0.443 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.458 12.555 -1.743 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.393 13.041 0.087 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.439 13.425 -0.674 1.00 0.00 N ATOM 0 H HIS B 5 2.521 10.638 -2.525 1.00 0.00 H new ATOM 0 HA HIS B 5 0.556 8.792 -1.320 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.035 10.806 -3.525 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.050 10.264 -2.260 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -1.057 11.508 -0.060 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.170 12.572 -2.555 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.102 13.524 1.008 1.00 0.00 H new ATOM 400 N LEU B 6 0.758 7.076 -3.166 1.00 0.00 N ATOM 401 CA LEU B 6 0.710 6.101 -4.300 1.00 0.00 C ATOM 402 C LEU B 6 -0.740 5.738 -4.665 1.00 0.00 C ATOM 403 O LEU B 6 -0.988 5.132 -5.686 1.00 0.00 O ATOM 404 CB LEU B 6 1.480 4.819 -3.942 1.00 0.00 C ATOM 405 CG LEU B 6 1.663 4.689 -2.426 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.299 4.542 -1.749 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.512 3.453 -2.122 1.00 0.00 C ATOM 0 H LEU B 6 0.733 6.662 -2.234 1.00 0.00 H new ATOM 0 HA LEU B 6 1.178 6.579 -5.161 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.942 3.950 -4.322 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.455 4.829 -4.429 1.00 0.00 H new ATOM 0 HG LEU B 6 2.160 5.582 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.436 4.450 -0.672 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.310 5.420 -1.964 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.202 3.651 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.644 3.358 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.011 2.564 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.487 3.555 -2.599 1.00 0.00 H new ATOM 419 N CYS B 7 -1.699 6.102 -3.860 1.00 0.00 N ATOM 420 CA CYS B 7 -3.116 5.770 -4.186 1.00 0.00 C ATOM 421 C CYS B 7 -3.227 4.327 -4.692 1.00 0.00 C ATOM 422 O CYS B 7 -2.290 3.561 -4.633 1.00 0.00 O ATOM 423 CB CYS B 7 -3.630 6.741 -5.251 1.00 0.00 C ATOM 424 SG CYS B 7 -5.108 7.580 -4.626 1.00 0.00 S ATOM 0 H CYS B 7 -1.564 6.616 -2.989 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.721 5.864 -3.284 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.859 7.471 -5.497 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.864 6.202 -6.169 1.00 0.00 H new ATOM 429 N GLY B 8 -4.384 3.945 -5.162 1.00 0.00 N ATOM 430 CA GLY B 8 -4.585 2.548 -5.646 1.00 0.00 C ATOM 431 C GLY B 8 -3.486 2.135 -6.630 1.00 0.00 C ATOM 432 O GLY B 8 -2.424 1.706 -6.233 1.00 0.00 O ATOM 0 H GLY B 8 -5.205 4.546 -5.232 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.591 1.864 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.558 2.465 -6.129 1.00 0.00 H new ATOM 436 N SER B 9 -3.773 2.234 -7.907 1.00 0.00 N ATOM 437 CA SER B 9 -2.811 1.829 -8.990 1.00 0.00 C ATOM 438 C SER B 9 -1.387 1.621 -8.464 1.00 0.00 C ATOM 439 O SER B 9 -0.791 0.582 -8.671 1.00 0.00 O ATOM 440 CB SER B 9 -2.790 2.909 -10.072 1.00 0.00 C ATOM 441 OG SER B 9 -2.190 2.383 -11.248 1.00 0.00 O ATOM 0 H SER B 9 -4.663 2.590 -8.257 1.00 0.00 H new ATOM 0 HA SER B 9 -3.155 0.877 -9.393 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.804 3.245 -10.286 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.233 3.779 -9.723 1.00 0.00 H new ATOM 0 HG SER B 9 -2.176 3.072 -11.945 1.00 0.00 H new ATOM 447 N ASP B 10 -0.829 2.593 -7.804 1.00 0.00 N ATOM 448 CA ASP B 10 0.562 2.429 -7.294 1.00 0.00 C ATOM 449 C ASP B 10 0.560 1.673 -5.961 1.00 0.00 C ATOM 450 O ASP B 10 1.246 0.682 -5.803 1.00 0.00 O ATOM 451 CB ASP B 10 1.202 3.805 -7.105 1.00 0.00 C ATOM 452 CG ASP B 10 2.129 4.105 -8.284 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.832 3.648 -9.376 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.118 4.787 -8.076 1.00 0.00 O ATOM 0 H ASP B 10 -1.270 3.489 -7.595 1.00 0.00 H new ATOM 0 HA ASP B 10 1.137 1.854 -8.020 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.429 4.570 -7.033 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.764 3.831 -6.171 1.00 0.00 H new ATOM 459 N LEU B 11 -0.192 2.130 -4.996 1.00 0.00 N ATOM 460 CA LEU B 11 -0.210 1.428 -3.680 1.00 0.00 C ATOM 461 C LEU B 11 -0.562 -0.049 -3.884 1.00 0.00 C ATOM 462 O LEU B 11 0.016 -0.921 -3.265 1.00 0.00 O ATOM 463 CB LEU B 11 -1.218 2.106 -2.739 1.00 0.00 C ATOM 464 CG LEU B 11 -2.640 1.613 -3.014 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.866 0.283 -2.303 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.640 2.643 -2.481 1.00 0.00 C ATOM 0 H LEU B 11 -0.791 2.953 -5.061 1.00 0.00 H new ATOM 0 HA LEU B 11 0.778 1.487 -3.224 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.951 1.898 -1.703 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.172 3.187 -2.869 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.778 1.481 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.879 -0.067 -2.500 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.150 -0.452 -2.671 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.730 0.416 -1.230 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.656 2.298 -2.674 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.497 2.768 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.480 3.598 -2.982 1.00 0.00 H new ATOM 478 N VAL B 12 -1.485 -0.349 -4.759 1.00 0.00 N ATOM 479 CA VAL B 12 -1.831 -1.778 -4.998 1.00 0.00 C ATOM 480 C VAL B 12 -0.665 -2.440 -5.732 1.00 0.00 C ATOM 481 O VAL B 12 -0.411 -3.619 -5.580 1.00 0.00 O ATOM 482 CB VAL B 12 -3.111 -1.878 -5.833 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.077 -0.851 -6.961 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.230 -3.280 -6.437 1.00 0.00 C ATOM 0 H VAL B 12 -2.009 0.328 -5.313 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.006 -2.284 -4.049 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.967 -1.683 -5.187 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.990 -0.928 -7.551 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.001 0.151 -6.539 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.215 -1.041 -7.601 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.142 -3.345 -7.030 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.368 -3.476 -7.075 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.264 -4.019 -5.637 1.00 0.00 H new ATOM 494 N GLU B 13 0.062 -1.684 -6.510 1.00 0.00 N ATOM 495 CA GLU B 13 1.226 -2.264 -7.228 1.00 0.00 C ATOM 496 C GLU B 13 2.266 -2.669 -6.187 1.00 0.00 C ATOM 497 O GLU B 13 2.759 -3.781 -6.178 1.00 0.00 O ATOM 498 CB GLU B 13 1.818 -1.217 -8.173 1.00 0.00 C ATOM 499 CG GLU B 13 1.334 -1.485 -9.600 1.00 0.00 C ATOM 500 CD GLU B 13 1.581 -0.248 -10.465 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.396 0.571 -10.072 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.953 -0.140 -11.505 1.00 0.00 O ATOM 0 H GLU B 13 -0.102 -0.691 -6.677 1.00 0.00 H new ATOM 0 HA GLU B 13 0.921 -3.131 -7.814 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.519 -0.217 -7.858 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.907 -1.251 -8.135 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.859 -2.344 -10.018 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.272 -1.732 -9.595 1.00 0.00 H new ATOM 509 N ALA B 14 2.580 -1.777 -5.286 1.00 0.00 N ATOM 510 CA ALA B 14 3.562 -2.113 -4.223 1.00 0.00 C ATOM 511 C ALA B 14 2.969 -3.240 -3.380 1.00 0.00 C ATOM 512 O ALA B 14 3.665 -4.112 -2.903 1.00 0.00 O ATOM 513 CB ALA B 14 3.806 -0.883 -3.345 1.00 0.00 C ATOM 0 H ALA B 14 2.198 -0.832 -5.243 1.00 0.00 H new ATOM 0 HA ALA B 14 4.511 -2.424 -4.660 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.526 -1.130 -2.565 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.198 -0.071 -3.957 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.868 -0.571 -2.886 1.00 0.00 H new ATOM 519 N LEU B 15 1.674 -3.228 -3.213 1.00 0.00 N ATOM 520 CA LEU B 15 0.997 -4.288 -2.426 1.00 0.00 C ATOM 521 C LEU B 15 1.371 -5.653 -3.004 1.00 0.00 C ATOM 522 O LEU B 15 1.406 -6.649 -2.308 1.00 0.00 O ATOM 523 CB LEU B 15 -0.517 -4.074 -2.545 1.00 0.00 C ATOM 524 CG LEU B 15 -1.051 -3.159 -1.427 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.707 -4.015 -0.346 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.083 -2.334 -0.797 1.00 0.00 C ATOM 0 H LEU B 15 1.051 -2.517 -3.596 1.00 0.00 H new ATOM 0 HA LEU B 15 1.301 -4.247 -1.380 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.748 -3.635 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.026 -5.037 -2.501 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.778 -2.473 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.086 -3.371 0.448 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.532 -4.580 -0.780 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.972 -4.705 0.067 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.323 -1.697 -0.011 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.828 -3.006 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.549 -1.713 -1.562 1.00 0.00 H new ATOM 538 N TYR B 16 1.654 -5.702 -4.276 1.00 0.00 N ATOM 539 CA TYR B 16 2.030 -6.993 -4.911 1.00 0.00 C ATOM 540 C TYR B 16 3.507 -7.276 -4.640 1.00 0.00 C ATOM 541 O TYR B 16 3.853 -8.143 -3.862 1.00 0.00 O ATOM 542 CB TYR B 16 1.795 -6.901 -6.422 1.00 0.00 C ATOM 543 CG TYR B 16 2.486 -8.049 -7.118 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.187 -9.369 -6.757 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.426 -7.796 -8.127 1.00 0.00 C ATOM 546 CE1 TYR B 16 2.826 -10.435 -7.403 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.064 -8.863 -8.774 1.00 0.00 C ATOM 548 CZ TYR B 16 3.765 -10.183 -8.412 1.00 0.00 C ATOM 549 OH TYR B 16 4.393 -11.232 -9.049 1.00 0.00 O ATOM 0 H TYR B 16 1.641 -4.899 -4.905 1.00 0.00 H new ATOM 0 HA TYR B 16 1.423 -7.798 -4.497 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.726 -6.925 -6.635 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.175 -5.952 -6.801 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.463 -9.565 -5.980 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.658 -6.779 -8.406 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.595 -11.452 -7.123 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.787 -8.668 -9.552 1.00 0.00 H new ATOM 0 HH TYR B 16 5.013 -10.882 -9.722 1.00 0.00 H new ATOM 559 N LEU B 17 4.383 -6.554 -5.284 1.00 0.00 N ATOM 560 CA LEU B 17 5.830 -6.781 -5.077 1.00 0.00 C ATOM 561 C LEU B 17 6.155 -6.771 -3.578 1.00 0.00 C ATOM 562 O LEU B 17 7.124 -7.358 -3.141 1.00 0.00 O ATOM 563 CB LEU B 17 6.613 -5.689 -5.817 1.00 0.00 C ATOM 564 CG LEU B 17 6.794 -4.464 -4.921 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.215 -4.446 -4.354 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.555 -3.193 -5.739 1.00 0.00 C ATOM 0 H LEU B 17 4.151 -5.814 -5.947 1.00 0.00 H new ATOM 0 HA LEU B 17 6.116 -7.755 -5.474 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.587 -6.073 -6.120 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.084 -5.407 -6.727 1.00 0.00 H new ATOM 0 HG LEU B 17 6.078 -4.509 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.341 -3.571 -3.716 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.385 -5.350 -3.769 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.933 -4.404 -5.173 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.684 -2.319 -5.100 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.269 -3.150 -6.561 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.541 -3.203 -6.139 1.00 0.00 H new ATOM 578 N VAL B 18 5.353 -6.108 -2.788 1.00 0.00 N ATOM 579 CA VAL B 18 5.623 -6.067 -1.322 1.00 0.00 C ATOM 580 C VAL B 18 5.257 -7.418 -0.703 1.00 0.00 C ATOM 581 O VAL B 18 6.067 -8.059 -0.065 1.00 0.00 O ATOM 582 CB VAL B 18 4.783 -4.961 -0.679 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.803 -5.119 0.842 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.366 -3.598 -1.053 1.00 0.00 C ATOM 0 H VAL B 18 4.526 -5.595 -3.093 1.00 0.00 H new ATOM 0 HA VAL B 18 6.680 -5.862 -1.149 1.00 0.00 H new ATOM 0 HB VAL B 18 3.756 -5.032 -1.038 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.204 -4.330 1.298 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.390 -6.091 1.112 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.830 -5.049 1.202 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.769 -2.809 -0.596 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.393 -3.530 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.353 -3.481 -2.137 1.00 0.00 H new