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 Single : A 5 GLN : amide:sc= -0.0821 X(o=-0.082,f=-0.0016) 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 12 SER OG : rot 146:sc= -0.264! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00861 X(o=-0.0086,f=-0.42) USER MOD Single : A 18 ASN : amide:sc= -0.313 K(o=-0.31,f=-2.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.647 USER MOD Single : A 20 CYS SG : rot -13:sc= 1.09 USER MOD Single : B 3 ASN :FLIP amide:sc= -1.01 F(o=-2.7!,f=-1) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -4.15 K(o=-4.1,f=-8.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00482 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.026 2.587 3.189 1.00 0.00 N ATOM 11 CA ILE A 2 -5.558 2.830 3.155 1.00 0.00 C ATOM 12 C ILE A 2 -5.260 4.041 2.268 1.00 0.00 C ATOM 13 O ILE A 2 -4.440 4.875 2.597 1.00 0.00 O ATOM 14 CB ILE A 2 -4.859 1.596 2.582 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.273 0.358 3.380 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.345 1.776 2.677 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.034 -0.895 2.536 1.00 0.00 C ATOM 0 HA ILE A 2 -5.195 3.024 4.164 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.146 1.470 1.538 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.701 0.301 4.306 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.324 0.427 3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.848 0.896 2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.047 2.658 2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.058 1.903 3.721 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.329 -1.778 3.104 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.626 -0.837 1.623 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.977 -0.965 2.280 1.00 0.00 H new ATOM 29 N VAL A 3 -5.916 4.138 1.143 1.00 0.00 N ATOM 30 CA VAL A 3 -5.670 5.286 0.227 1.00 0.00 C ATOM 31 C VAL A 3 -5.547 6.579 1.035 1.00 0.00 C ATOM 32 O VAL A 3 -4.749 7.438 0.721 1.00 0.00 O ATOM 33 CB VAL A 3 -6.827 5.412 -0.760 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.719 4.306 -1.812 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.152 5.273 -0.012 1.00 0.00 C ATOM 0 H VAL A 3 -6.614 3.468 0.819 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.743 5.113 -0.319 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.785 6.386 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.545 4.394 -2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.773 4.402 -2.345 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.762 3.333 -1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.979 5.363 -0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.195 4.299 0.475 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.229 6.058 0.740 1.00 0.00 H new ATOM 45 N GLU A 4 -6.332 6.726 2.070 1.00 0.00 N ATOM 46 CA GLU A 4 -6.253 7.965 2.891 1.00 0.00 C ATOM 47 C GLU A 4 -4.784 8.330 3.104 1.00 0.00 C ATOM 48 O GLU A 4 -4.281 9.267 2.523 1.00 0.00 O ATOM 49 CB GLU A 4 -6.929 7.734 4.243 1.00 0.00 C ATOM 50 CG GLU A 4 -7.324 9.080 4.856 1.00 0.00 C ATOM 51 CD GLU A 4 -8.021 8.845 6.197 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.238 7.692 6.534 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.327 9.820 6.864 1.00 0.00 O ATOM 0 H GLU A 4 -7.022 6.042 2.380 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.762 8.779 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.812 7.107 4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.253 7.202 4.913 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.439 9.701 4.998 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.987 9.619 4.179 1.00 0.00 H new ATOM 60 N GLN A 5 -4.084 7.591 3.918 1.00 0.00 N ATOM 61 CA GLN A 5 -2.647 7.907 4.144 1.00 0.00 C ATOM 62 C GLN A 5 -1.826 7.388 2.964 1.00 0.00 C ATOM 63 O GLN A 5 -0.733 7.850 2.705 1.00 0.00 O ATOM 64 CB GLN A 5 -2.165 7.243 5.432 1.00 0.00 C ATOM 65 CG GLN A 5 -2.568 5.767 5.428 1.00 0.00 C ATOM 66 CD GLN A 5 -3.547 5.501 6.573 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.178 5.552 7.729 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.791 5.217 6.297 1.00 0.00 N ATOM 0 H GLN A 5 -4.442 6.787 4.434 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.524 8.986 4.232 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.082 7.335 5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.597 7.746 6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.028 5.508 4.475 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.685 5.138 5.537 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.101 5.174 5.326 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.453 5.038 7.052 1.00 0.00 H new ATOM 77 N CYS A 6 -2.348 6.439 2.237 1.00 0.00 N ATOM 78 CA CYS A 6 -1.602 5.904 1.067 1.00 0.00 C ATOM 79 C CYS A 6 -1.992 6.709 -0.171 1.00 0.00 C ATOM 80 O CYS A 6 -1.872 6.249 -1.285 1.00 0.00 O ATOM 81 CB CYS A 6 -1.959 4.428 0.859 1.00 0.00 C ATOM 82 SG CYS A 6 -0.709 3.333 1.604 1.00 0.00 S ATOM 0 H CYS A 6 -3.259 6.012 2.404 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.529 5.987 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.935 4.222 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.040 4.218 -0.208 1.00 0.00 H new ATOM 87 N CYS A 7 -2.449 7.916 0.022 1.00 0.00 N ATOM 88 CA CYS A 7 -2.839 8.769 -1.137 1.00 0.00 C ATOM 89 C CYS A 7 -3.000 10.213 -0.658 1.00 0.00 C ATOM 90 O CYS A 7 -2.652 11.150 -1.348 1.00 0.00 O ATOM 91 CB CYS A 7 -4.161 8.281 -1.732 1.00 0.00 C ATOM 92 SG CYS A 7 -4.418 9.076 -3.343 1.00 0.00 S ATOM 0 H CYS A 7 -2.570 8.350 0.937 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.066 8.711 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.144 7.197 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.986 8.518 -1.060 1.00 0.00 H new ATOM 97 N THR A 8 -3.514 10.398 0.529 1.00 0.00 N ATOM 98 CA THR A 8 -3.685 11.778 1.061 1.00 0.00 C ATOM 99 C THR A 8 -2.496 12.097 1.974 1.00 0.00 C ATOM 100 O THR A 8 -2.216 13.239 2.278 1.00 0.00 O ATOM 101 CB THR A 8 -5.021 11.871 1.829 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.586 13.158 1.625 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.816 11.644 3.334 1.00 0.00 C ATOM 0 H THR A 8 -3.822 9.652 1.152 1.00 0.00 H new ATOM 0 HA THR A 8 -3.713 12.505 0.249 1.00 0.00 H new ATOM 0 HB THR A 8 -5.688 11.096 1.453 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.436 13.223 2.109 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.775 11.716 3.847 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.390 10.654 3.498 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.137 12.401 3.727 1.00 0.00 H new ATOM 111 N SER A 9 -1.799 11.082 2.409 1.00 0.00 N ATOM 112 CA SER A 9 -0.626 11.298 3.299 1.00 0.00 C ATOM 113 C SER A 9 0.603 10.622 2.683 1.00 0.00 C ATOM 114 O SER A 9 0.740 10.546 1.478 1.00 0.00 O ATOM 115 CB SER A 9 -0.917 10.684 4.668 1.00 0.00 C ATOM 116 OG SER A 9 -0.330 11.492 5.681 1.00 0.00 O ATOM 0 H SER A 9 -1.995 10.107 2.183 1.00 0.00 H new ATOM 0 HA SER A 9 -0.436 12.365 3.412 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.993 10.610 4.824 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.517 9.671 4.717 1.00 0.00 H new ATOM 0 HG SER A 9 -0.517 11.101 6.560 1.00 0.00 H new ATOM 122 N ILE A 10 1.496 10.130 3.497 1.00 0.00 N ATOM 123 CA ILE A 10 2.711 9.462 2.951 1.00 0.00 C ATOM 124 C ILE A 10 2.689 7.978 3.327 1.00 0.00 C ATOM 125 O ILE A 10 2.489 7.621 4.470 1.00 0.00 O ATOM 126 CB ILE A 10 3.960 10.119 3.541 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.956 11.612 3.206 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.208 9.467 2.944 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.690 11.800 1.712 1.00 0.00 C ATOM 0 H ILE A 10 1.437 10.161 4.515 1.00 0.00 H new ATOM 0 HA ILE A 10 2.725 9.562 1.866 1.00 0.00 H new ATOM 0 HB ILE A 10 3.963 9.989 4.623 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.191 12.124 3.789 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.914 12.058 3.474 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.099 9.934 3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.211 8.403 3.180 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.205 9.598 1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.687 12.864 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.471 11.302 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.722 11.369 1.458 1.00 0.00 H new ATOM 141 N CYS A 11 2.894 7.107 2.373 1.00 0.00 N ATOM 142 CA CYS A 11 2.885 5.648 2.684 1.00 0.00 C ATOM 143 C CYS A 11 4.266 5.052 2.388 1.00 0.00 C ATOM 144 O CYS A 11 4.834 5.275 1.338 1.00 0.00 O ATOM 145 CB CYS A 11 1.832 4.952 1.817 1.00 0.00 C ATOM 146 SG CYS A 11 0.406 4.488 2.836 1.00 0.00 S ATOM 0 H CYS A 11 3.067 7.343 1.396 1.00 0.00 H new ATOM 0 HA CYS A 11 2.646 5.501 3.737 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.515 5.615 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.261 4.065 1.350 1.00 0.00 H new ATOM 151 N SER A 12 4.814 4.300 3.307 1.00 0.00 N ATOM 152 CA SER A 12 6.158 3.699 3.078 1.00 0.00 C ATOM 153 C SER A 12 6.027 2.183 2.895 1.00 0.00 C ATOM 154 O SER A 12 4.953 1.623 3.002 1.00 0.00 O ATOM 155 CB SER A 12 7.050 3.989 4.280 1.00 0.00 C ATOM 156 OG SER A 12 6.237 4.324 5.396 1.00 0.00 O ATOM 0 H SER A 12 4.387 4.077 4.206 1.00 0.00 H new ATOM 0 HA SER A 12 6.598 4.131 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.664 3.118 4.511 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.732 4.809 4.053 1.00 0.00 H new ATOM 0 HG SER A 12 6.660 3.998 6.218 1.00 0.00 H new ATOM 162 N LEU A 13 7.117 1.514 2.614 1.00 0.00 N ATOM 163 CA LEU A 13 7.055 0.038 2.416 1.00 0.00 C ATOM 164 C LEU A 13 6.936 -0.671 3.768 1.00 0.00 C ATOM 165 O LEU A 13 6.648 -1.850 3.840 1.00 0.00 O ATOM 166 CB LEU A 13 8.311 -0.442 1.692 1.00 0.00 C ATOM 167 CG LEU A 13 7.917 -1.530 0.693 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.363 -1.128 -0.710 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.581 -2.851 1.086 1.00 0.00 C ATOM 0 H LEU A 13 8.044 1.927 2.514 1.00 0.00 H new ATOM 0 HA LEU A 13 6.179 -0.199 1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.790 0.390 1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.034 -0.831 2.408 1.00 0.00 H new ATOM 0 HG LEU A 13 6.834 -1.653 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.080 -1.906 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.883 -0.190 -0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.445 -1.000 -0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.299 -3.626 0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.664 -2.729 1.081 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.253 -3.140 2.085 1.00 0.00 H new ATOM 181 N TYR A 14 7.130 0.023 4.847 1.00 0.00 N ATOM 182 CA TYR A 14 6.985 -0.651 6.160 1.00 0.00 C ATOM 183 C TYR A 14 5.497 -0.670 6.505 1.00 0.00 C ATOM 184 O TYR A 14 5.003 -1.570 7.155 1.00 0.00 O ATOM 185 CB TYR A 14 7.791 0.096 7.235 1.00 0.00 C ATOM 186 CG TYR A 14 7.032 1.307 7.735 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.926 1.144 8.581 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.443 2.593 7.362 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.232 2.266 9.052 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.748 3.715 7.833 1.00 0.00 C ATOM 191 CZ TYR A 14 5.644 3.552 8.677 1.00 0.00 C ATOM 192 OH TYR A 14 4.961 4.658 9.141 1.00 0.00 O ATOM 0 H TYR A 14 7.379 1.012 4.879 1.00 0.00 H new ATOM 0 HA TYR A 14 7.371 -1.669 6.116 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.003 -0.575 8.068 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.751 0.408 6.824 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.609 0.153 8.870 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.296 2.720 6.711 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.380 2.140 9.704 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.065 4.706 7.544 1.00 0.00 H new ATOM 0 HH TYR A 14 5.377 5.472 8.787 1.00 0.00 H new ATOM 202 N GLN A 15 4.780 0.322 6.052 1.00 0.00 N ATOM 203 CA GLN A 15 3.320 0.385 6.332 1.00 0.00 C ATOM 204 C GLN A 15 2.566 -0.576 5.417 1.00 0.00 C ATOM 205 O GLN A 15 1.547 -1.116 5.795 1.00 0.00 O ATOM 206 CB GLN A 15 2.817 1.810 6.100 1.00 0.00 C ATOM 207 CG GLN A 15 1.627 2.087 7.019 1.00 0.00 C ATOM 208 CD GLN A 15 1.668 3.545 7.480 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.062 4.419 6.733 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.276 3.847 8.686 1.00 0.00 N ATOM 0 H GLN A 15 5.146 1.095 5.497 1.00 0.00 H new ATOM 0 HA GLN A 15 3.145 0.098 7.369 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.616 2.525 6.296 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.523 1.938 5.058 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.693 1.887 6.493 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.657 1.421 7.881 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.945 3.114 9.313 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.300 4.816 9.002 1.00 0.00 H new ATOM 219 N LEU A 16 3.039 -0.811 4.221 1.00 0.00 N ATOM 220 CA LEU A 16 2.304 -1.745 3.347 1.00 0.00 C ATOM 221 C LEU A 16 2.579 -3.160 3.859 1.00 0.00 C ATOM 222 O LEU A 16 1.823 -4.079 3.612 1.00 0.00 O ATOM 223 CB LEU A 16 2.737 -1.536 1.878 1.00 0.00 C ATOM 224 CG LEU A 16 3.697 -2.622 1.383 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.850 -2.760 2.358 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.951 -3.956 1.264 1.00 0.00 C ATOM 0 H LEU A 16 3.886 -0.402 3.826 1.00 0.00 H new ATOM 0 HA LEU A 16 1.229 -1.569 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.852 -1.522 1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.216 -0.562 1.780 1.00 0.00 H new ATOM 0 HG LEU A 16 4.086 -2.344 0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.533 -3.533 2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.381 -1.811 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.465 -3.036 3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.637 -4.726 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.556 -4.240 2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.129 -3.851 0.556 1.00 0.00 H new ATOM 238 N GLU A 17 3.644 -3.334 4.606 1.00 0.00 N ATOM 239 CA GLU A 17 3.930 -4.680 5.162 1.00 0.00 C ATOM 240 C GLU A 17 2.788 -5.012 6.108 1.00 0.00 C ATOM 241 O GLU A 17 2.339 -6.136 6.215 1.00 0.00 O ATOM 242 CB GLU A 17 5.256 -4.659 5.922 1.00 0.00 C ATOM 243 CG GLU A 17 6.356 -5.260 5.045 1.00 0.00 C ATOM 244 CD GLU A 17 6.226 -6.784 5.039 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.116 -7.264 5.205 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.236 -7.445 4.869 1.00 0.00 O ATOM 0 H GLU A 17 4.316 -2.606 4.849 1.00 0.00 H new ATOM 0 HA GLU A 17 4.011 -5.425 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.514 -3.636 6.197 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.165 -5.225 6.849 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.278 -4.873 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.336 -4.969 5.422 1.00 0.00 H new ATOM 253 N ASN A 18 2.293 -4.004 6.762 1.00 0.00 N ATOM 254 CA ASN A 18 1.147 -4.181 7.683 1.00 0.00 C ATOM 255 C ASN A 18 -0.119 -4.316 6.837 1.00 0.00 C ATOM 256 O ASN A 18 -1.093 -4.922 7.236 1.00 0.00 O ATOM 257 CB ASN A 18 1.044 -2.952 8.587 1.00 0.00 C ATOM 258 CG ASN A 18 1.633 -3.274 9.961 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.658 -4.419 10.370 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.112 -2.308 10.696 1.00 0.00 N ATOM 0 H ASN A 18 2.642 -3.048 6.694 1.00 0.00 H new ATOM 0 HA ASN A 18 1.276 -5.068 8.303 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.577 -2.113 8.139 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.002 -2.649 8.689 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.507 -2.513 11.614 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.091 -1.348 10.353 1.00 0.00 H new ATOM 267 N TYR A 19 -0.095 -3.755 5.658 1.00 0.00 N ATOM 268 CA TYR A 19 -1.273 -3.839 4.752 1.00 0.00 C ATOM 269 C TYR A 19 -1.311 -5.224 4.098 1.00 0.00 C ATOM 270 O TYR A 19 -2.332 -5.657 3.602 1.00 0.00 O ATOM 271 CB TYR A 19 -1.145 -2.764 3.667 1.00 0.00 C ATOM 272 CG TYR A 19 -1.213 -1.383 4.286 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.782 -1.199 5.556 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.706 -0.281 3.584 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.841 0.083 6.119 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.765 1.000 4.147 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.332 1.183 5.415 1.00 0.00 C ATOM 278 OH TYR A 19 -1.390 2.445 5.970 1.00 0.00 O ATOM 0 H TYR A 19 0.699 -3.237 5.282 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.190 -3.681 5.320 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.202 -2.885 3.134 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.943 -2.881 2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.174 -2.046 6.099 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.269 -0.420 2.606 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.279 0.224 7.096 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.373 1.847 3.603 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.993 3.093 5.351 1.00 0.00 H new ATOM 288 N CYS A 20 -0.205 -5.921 4.091 1.00 0.00 N ATOM 289 CA CYS A 20 -0.181 -7.276 3.466 1.00 0.00 C ATOM 290 C CYS A 20 -0.800 -8.290 4.431 1.00 0.00 C ATOM 291 O CYS A 20 -1.094 -9.409 4.060 1.00 0.00 O ATOM 292 CB CYS A 20 1.272 -7.666 3.160 1.00 0.00 C ATOM 293 SG CYS A 20 1.382 -9.440 2.799 1.00 0.00 S ATOM 0 H CYS A 20 0.681 -5.611 4.490 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.755 -7.267 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.639 -7.091 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.909 -7.420 4.010 1.00 0.00 H new ATOM 0 HG CYS A 20 0.272 -10.022 3.142 1.00 0.00 H new ATOM 352 N ASN B 3 8.196 7.094 -0.336 1.00 0.00 N ATOM 353 CA ASN B 3 7.218 7.471 0.723 1.00 0.00 C ATOM 354 C ASN B 3 6.339 8.621 0.226 1.00 0.00 C ATOM 355 O ASN B 3 6.438 9.739 0.693 1.00 0.00 O ATOM 356 CB ASN B 3 7.976 7.915 1.976 1.00 0.00 C ATOM 357 CG ASN B 3 8.642 6.701 2.627 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.842 6.697 3.916 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 8.981 5.747 1.955 1.00 0.00 N flip ATOM 0 HA ASN B 3 6.589 6.612 0.959 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.728 8.659 1.714 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.291 8.388 2.680 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.824 5.752 0.947 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.423 4.942 2.399 1.00 0.00 H new ATOM 366 N GLN B 4 5.482 8.359 -0.722 1.00 0.00 N ATOM 367 CA GLN B 4 4.603 9.430 -1.253 1.00 0.00 C ATOM 368 C GLN B 4 3.171 8.906 -1.386 1.00 0.00 C ATOM 369 O GLN B 4 2.843 7.835 -0.909 1.00 0.00 O ATOM 370 CB GLN B 4 5.121 9.853 -2.624 1.00 0.00 C ATOM 371 CG GLN B 4 5.910 11.158 -2.498 1.00 0.00 C ATOM 372 CD GLN B 4 6.522 11.517 -3.852 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.970 12.307 -4.592 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.649 10.965 -4.211 1.00 0.00 N ATOM 0 H GLN B 4 5.355 7.443 -1.152 1.00 0.00 H new ATOM 0 HA GLN B 4 4.607 10.282 -0.573 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.757 9.071 -3.040 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.287 9.986 -3.313 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.255 11.960 -2.159 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.695 11.050 -1.749 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.113 10.302 -3.590 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.066 11.197 -5.112 1.00 0.00 H new ATOM 383 N HIS B 5 2.316 9.655 -2.032 1.00 0.00 N ATOM 384 CA HIS B 5 0.910 9.212 -2.205 1.00 0.00 C ATOM 385 C HIS B 5 0.840 8.166 -3.321 1.00 0.00 C ATOM 386 O HIS B 5 0.902 8.489 -4.491 1.00 0.00 O ATOM 387 CB HIS B 5 0.036 10.412 -2.575 1.00 0.00 C ATOM 388 CG HIS B 5 0.365 11.572 -1.676 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.324 11.789 -0.502 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.301 12.563 -1.791 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.204 12.887 0.057 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.202 13.396 -0.697 1.00 0.00 N ATOM 0 H HIS B 5 2.537 10.560 -2.448 1.00 0.00 H new ATOM 0 HA HIS B 5 0.550 8.776 -1.273 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.201 10.688 -3.617 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.018 10.151 -2.478 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.002 12.674 -2.605 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.127 13.311 0.993 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.765 14.223 -0.499 1.00 0.00 H new ATOM 400 N LEU B 6 0.719 6.916 -2.971 1.00 0.00 N ATOM 401 CA LEU B 6 0.657 5.853 -4.021 1.00 0.00 C ATOM 402 C LEU B 6 -0.801 5.540 -4.397 1.00 0.00 C ATOM 403 O LEU B 6 -1.059 4.847 -5.358 1.00 0.00 O ATOM 404 CB LEU B 6 1.343 4.566 -3.528 1.00 0.00 C ATOM 405 CG LEU B 6 1.462 4.554 -2.003 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.068 4.542 -1.372 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.226 3.303 -1.563 1.00 0.00 C ATOM 0 H LEU B 6 0.660 6.582 -2.009 1.00 0.00 H new ATOM 0 HA LEU B 6 1.179 6.225 -4.902 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.773 3.697 -3.858 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.334 4.485 -3.974 1.00 0.00 H new ATOM 0 HG LEU B 6 1.997 5.447 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.160 4.533 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.480 5.432 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.471 3.652 -1.697 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.312 3.293 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.689 2.414 -1.893 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.222 3.310 -2.006 1.00 0.00 H new ATOM 419 N CYS B 7 -1.752 6.048 -3.663 1.00 0.00 N ATOM 420 CA CYS B 7 -3.185 5.783 -3.984 1.00 0.00 C ATOM 421 C CYS B 7 -3.393 4.323 -4.411 1.00 0.00 C ATOM 422 O CYS B 7 -2.515 3.493 -4.293 1.00 0.00 O ATOM 423 CB CYS B 7 -3.638 6.729 -5.095 1.00 0.00 C ATOM 424 SG CYS B 7 -5.122 7.609 -4.546 1.00 0.00 S ATOM 0 H CYS B 7 -1.597 6.641 -2.847 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.783 5.958 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.845 7.438 -5.333 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.848 6.168 -6.006 1.00 0.00 H new ATOM 429 N GLY B 8 -4.571 4.003 -4.881 1.00 0.00 N ATOM 430 CA GLY B 8 -4.875 2.602 -5.294 1.00 0.00 C ATOM 431 C GLY B 8 -3.831 2.071 -6.286 1.00 0.00 C ATOM 432 O GLY B 8 -2.763 1.632 -5.910 1.00 0.00 O ATOM 0 H GLY B 8 -5.342 4.660 -4.997 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.902 1.960 -4.414 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.865 2.562 -5.749 1.00 0.00 H new ATOM 436 N SER B 9 -4.174 2.087 -7.548 1.00 0.00 N ATOM 437 CA SER B 9 -3.281 1.569 -8.637 1.00 0.00 C ATOM 438 C SER B 9 -1.802 1.501 -8.224 1.00 0.00 C ATOM 439 O SER B 9 -1.145 0.499 -8.432 1.00 0.00 O ATOM 440 CB SER B 9 -3.412 2.482 -9.856 1.00 0.00 C ATOM 441 OG SER B 9 -4.086 3.675 -9.478 1.00 0.00 O ATOM 0 H SER B 9 -5.067 2.450 -7.883 1.00 0.00 H new ATOM 0 HA SER B 9 -3.600 0.551 -8.860 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.426 2.719 -10.255 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.963 1.974 -10.648 1.00 0.00 H new ATOM 0 HG SER B 9 -4.170 4.264 -10.257 1.00 0.00 H new ATOM 447 N ASP B 10 -1.254 2.554 -7.685 1.00 0.00 N ATOM 448 CA ASP B 10 0.195 2.520 -7.325 1.00 0.00 C ATOM 449 C ASP B 10 0.446 1.754 -6.017 1.00 0.00 C ATOM 450 O ASP B 10 1.264 0.857 -5.980 1.00 0.00 O ATOM 451 CB ASP B 10 0.725 3.949 -7.209 1.00 0.00 C ATOM 452 CG ASP B 10 1.509 4.306 -8.473 1.00 0.00 C ATOM 453 OD1 ASP B 10 0.882 4.501 -9.501 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.725 4.379 -8.391 1.00 0.00 O ATOM 0 H ASP B 10 -1.738 3.428 -7.479 1.00 0.00 H new ATOM 0 HA ASP B 10 0.726 1.991 -8.116 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.102 4.645 -7.073 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.366 4.040 -6.332 1.00 0.00 H new ATOM 459 N LEU B 11 -0.213 2.090 -4.940 1.00 0.00 N ATOM 460 CA LEU B 11 0.063 1.352 -3.670 1.00 0.00 C ATOM 461 C LEU B 11 -0.166 -0.143 -3.905 1.00 0.00 C ATOM 462 O LEU B 11 0.596 -0.975 -3.454 1.00 0.00 O ATOM 463 CB LEU B 11 -0.816 1.898 -2.522 1.00 0.00 C ATOM 464 CG LEU B 11 -2.017 0.992 -2.196 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.161 0.912 -0.682 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.287 1.587 -2.793 1.00 0.00 C ATOM 0 H LEU B 11 -0.916 2.827 -4.882 1.00 0.00 H new ATOM 0 HA LEU B 11 1.100 1.501 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.204 2.015 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.179 2.890 -2.791 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.859 -0.002 -2.615 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.008 0.274 -0.430 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.251 0.494 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.327 1.911 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.135 0.943 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.458 2.578 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.178 1.666 -3.875 1.00 0.00 H new ATOM 478 N VAL B 12 -1.207 -0.493 -4.611 1.00 0.00 N ATOM 479 CA VAL B 12 -1.469 -1.933 -4.872 1.00 0.00 C ATOM 480 C VAL B 12 -0.285 -2.519 -5.644 1.00 0.00 C ATOM 481 O VAL B 12 0.045 -3.680 -5.502 1.00 0.00 O ATOM 482 CB VAL B 12 -2.765 -2.087 -5.673 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.847 -0.984 -6.726 1.00 0.00 C ATOM 484 CG2 VAL B 12 -2.797 -3.456 -6.362 1.00 0.00 C ATOM 0 H VAL B 12 -1.883 0.154 -5.016 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.584 -2.469 -3.930 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.615 -2.010 -4.995 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.769 -1.093 -7.296 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.837 -0.011 -6.235 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.993 -1.059 -7.399 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.722 -3.556 -6.929 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.946 -3.543 -7.038 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.745 -4.243 -5.610 1.00 0.00 H new ATOM 494 N GLU B 13 0.376 -1.720 -6.441 1.00 0.00 N ATOM 495 CA GLU B 13 1.553 -2.237 -7.189 1.00 0.00 C ATOM 496 C GLU B 13 2.620 -2.627 -6.170 1.00 0.00 C ATOM 497 O GLU B 13 3.154 -3.718 -6.197 1.00 0.00 O ATOM 498 CB GLU B 13 2.092 -1.150 -8.120 1.00 0.00 C ATOM 499 CG GLU B 13 1.605 -1.412 -9.547 1.00 0.00 C ATOM 500 CD GLU B 13 2.644 -2.247 -10.297 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.711 -1.723 -10.572 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.356 -3.397 -10.585 1.00 0.00 O ATOM 0 H GLU B 13 0.151 -0.738 -6.604 1.00 0.00 H new ATOM 0 HA GLU B 13 1.273 -3.100 -7.793 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.756 -0.169 -7.784 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.182 -1.140 -8.092 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.649 -1.935 -9.526 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.440 -0.467 -10.065 1.00 0.00 H new ATOM 509 N ALA B 14 2.910 -1.749 -5.248 1.00 0.00 N ATOM 510 CA ALA B 14 3.913 -2.077 -4.204 1.00 0.00 C ATOM 511 C ALA B 14 3.369 -3.248 -3.388 1.00 0.00 C ATOM 512 O ALA B 14 4.096 -4.123 -2.964 1.00 0.00 O ATOM 513 CB ALA B 14 4.118 -0.863 -3.294 1.00 0.00 C ATOM 0 H ALA B 14 2.494 -0.820 -5.176 1.00 0.00 H new ATOM 0 HA ALA B 14 4.869 -2.340 -4.657 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.854 -1.103 -2.527 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.473 -0.020 -3.887 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.173 -0.600 -2.819 1.00 0.00 H new ATOM 519 N LEU B 15 2.078 -3.273 -3.194 1.00 0.00 N ATOM 520 CA LEU B 15 1.449 -4.382 -2.438 1.00 0.00 C ATOM 521 C LEU B 15 1.802 -5.701 -3.125 1.00 0.00 C ATOM 522 O LEU B 15 1.867 -6.744 -2.504 1.00 0.00 O ATOM 523 CB LEU B 15 -0.070 -4.179 -2.469 1.00 0.00 C ATOM 524 CG LEU B 15 -0.554 -3.296 -1.303 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.127 -4.184 -0.201 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.593 -2.451 -0.729 1.00 0.00 C ATOM 0 H LEU B 15 1.429 -2.562 -3.533 1.00 0.00 H new ATOM 0 HA LEU B 15 1.802 -4.401 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.356 -3.720 -3.415 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.567 -5.148 -2.422 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.321 -2.620 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.470 -3.562 0.626 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.965 -4.758 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.355 -4.866 0.155 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.219 -1.839 0.092 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.381 -3.109 -0.362 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.995 -1.805 -1.509 1.00 0.00 H new ATOM 538 N TYR B 16 2.037 -5.655 -4.408 1.00 0.00 N ATOM 539 CA TYR B 16 2.393 -6.892 -5.154 1.00 0.00 C ATOM 540 C TYR B 16 3.853 -7.239 -4.866 1.00 0.00 C ATOM 541 O TYR B 16 4.149 -8.146 -4.113 1.00 0.00 O ATOM 542 CB TYR B 16 2.207 -6.644 -6.656 1.00 0.00 C ATOM 543 CG TYR B 16 2.938 -7.703 -7.448 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.650 -9.057 -7.239 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.902 -7.327 -8.394 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.324 -10.039 -7.978 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.577 -8.308 -9.131 1.00 0.00 C ATOM 548 CZ TYR B 16 4.288 -9.664 -8.924 1.00 0.00 C ATOM 549 OH TYR B 16 4.952 -10.629 -9.652 1.00 0.00 O ATOM 0 H TYR B 16 1.997 -4.807 -4.974 1.00 0.00 H new ATOM 0 HA TYR B 16 1.752 -7.717 -4.842 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.146 -6.658 -6.907 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.584 -5.656 -6.919 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.909 -9.345 -6.508 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.124 -6.282 -8.554 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.101 -11.084 -7.819 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.321 -8.020 -9.859 1.00 0.00 H new ATOM 0 HH TYR B 16 5.585 -10.199 -10.264 1.00 0.00 H new ATOM 559 N LEU B 17 4.768 -6.519 -5.454 1.00 0.00 N ATOM 560 CA LEU B 17 6.200 -6.802 -5.211 1.00 0.00 C ATOM 561 C LEU B 17 6.423 -7.010 -3.710 1.00 0.00 C ATOM 562 O LEU B 17 7.340 -7.690 -3.295 1.00 0.00 O ATOM 563 CB LEU B 17 7.034 -5.626 -5.735 1.00 0.00 C ATOM 564 CG LEU B 17 7.145 -4.539 -4.666 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.509 -4.629 -3.982 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.988 -3.161 -5.315 1.00 0.00 C ATOM 0 H LEU B 17 4.580 -5.746 -6.093 1.00 0.00 H new ATOM 0 HA LEU B 17 6.507 -7.708 -5.734 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.028 -5.973 -6.016 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.574 -5.216 -6.634 1.00 0.00 H new ATOM 0 HG LEU B 17 6.358 -4.681 -3.925 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.586 -3.853 -3.220 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.618 -5.608 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.297 -4.490 -4.722 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.067 -2.388 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.772 -3.018 -6.059 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.013 -3.095 -5.798 1.00 0.00 H new ATOM 578 N VAL B 18 5.583 -6.431 -2.895 1.00 0.00 N ATOM 579 CA VAL B 18 5.733 -6.594 -1.424 1.00 0.00 C ATOM 580 C VAL B 18 4.966 -7.839 -0.971 1.00 0.00 C ATOM 581 O VAL B 18 5.536 -8.890 -0.754 1.00 0.00 O ATOM 582 CB VAL B 18 5.155 -5.369 -0.715 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.191 -5.599 0.794 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.978 -4.126 -1.058 1.00 0.00 C ATOM 0 H VAL B 18 4.797 -5.850 -3.188 1.00 0.00 H new ATOM 0 HA VAL B 18 6.789 -6.699 -1.177 1.00 0.00 H new ATOM 0 HB VAL B 18 4.127 -5.217 -1.044 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.780 -4.728 1.305 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.598 -6.479 1.042 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.221 -5.754 1.114 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.558 -3.259 -0.548 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.009 -4.272 -0.736 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.954 -3.960 -2.135 1.00 0.00 H new