USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 304 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.442 K(o=0.44,f=-10!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 115:sc= 1.03 USER MOD Single : A 11 SER OG : rot 69:sc= 0.929 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.0722 K(o=-0.072,f=-1.2!) USER MOD Single : A 35 ASN : amide:sc= 1.19 K(o=1.2,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 18.845 14.990 0.960 1.00 0.60 N ATOM 46 CA LYS A 4 17.885 15.613 1.929 1.00 0.57 C ATOM 47 C LYS A 4 17.230 16.865 1.342 1.00 0.51 C ATOM 48 O LYS A 4 16.043 17.083 1.497 1.00 0.49 O ATOM 49 CB LYS A 4 18.731 15.963 3.160 1.00 0.66 C ATOM 50 CG LYS A 4 17.949 15.625 4.434 1.00 0.71 C ATOM 51 CD LYS A 4 17.822 14.101 4.572 1.00 0.74 C ATOM 52 CE LYS A 4 18.970 13.561 5.429 1.00 0.87 C ATOM 53 NZ LYS A 4 19.312 12.241 4.824 1.00 0.88 N ATOM 0 HA LYS A 4 17.066 14.936 2.173 1.00 0.57 H new ATOM 0 HB2 LYS A 4 19.669 15.408 3.139 1.00 0.66 H new ATOM 0 HB3 LYS A 4 18.987 17.022 3.149 1.00 0.66 H new ATOM 0 HG2 LYS A 4 18.458 16.038 5.305 1.00 0.71 H new ATOM 0 HG3 LYS A 4 16.959 16.081 4.397 1.00 0.71 H new ATOM 0 HD2 LYS A 4 16.865 13.846 5.027 1.00 0.74 H new ATOM 0 HD3 LYS A 4 17.841 13.635 3.587 1.00 0.74 H new ATOM 0 HE2 LYS A 4 19.826 14.236 5.414 1.00 0.87 H new ATOM 0 HE3 LYS A 4 18.668 13.452 6.471 1.00 0.87 H new ATOM 0 HZ1 LYS A 4 20.092 11.807 5.357 1.00 0.88 H new ATOM 0 HZ2 LYS A 4 18.480 11.618 4.858 1.00 0.88 H new ATOM 0 HZ3 LYS A 4 19.602 12.377 3.835 1.00 0.88 H new ATOM 67 N VAL A 5 17.993 17.679 0.665 1.00 0.52 N ATOM 68 CA VAL A 5 17.423 18.926 0.053 1.00 0.50 C ATOM 69 C VAL A 5 16.217 18.582 -0.827 1.00 0.45 C ATOM 70 O VAL A 5 15.176 19.210 -0.751 1.00 0.45 O ATOM 71 CB VAL A 5 18.554 19.546 -0.780 1.00 0.54 C ATOM 72 CG1 VAL A 5 19.109 18.526 -1.780 1.00 0.55 C ATOM 73 CG2 VAL A 5 18.006 20.748 -1.550 1.00 0.56 C ATOM 0 H VAL A 5 18.991 17.539 0.506 1.00 0.52 H new ATOM 0 HA VAL A 5 17.071 19.624 0.813 1.00 0.50 H new ATOM 0 HB VAL A 5 19.355 19.856 -0.109 1.00 0.54 H new ATOM 0 HG11 VAL A 5 19.909 18.984 -2.361 1.00 0.55 H new ATOM 0 HG12 VAL A 5 19.500 17.663 -1.241 1.00 0.55 H new ATOM 0 HG13 VAL A 5 18.313 18.204 -2.451 1.00 0.55 H new ATOM 0 HG21 VAL A 5 18.804 21.194 -2.144 1.00 0.56 H new ATOM 0 HG22 VAL A 5 17.201 20.422 -2.209 1.00 0.56 H new ATOM 0 HG23 VAL A 5 17.622 21.486 -0.846 1.00 0.56 H new ATOM 83 N GLN A 6 16.345 17.571 -1.635 1.00 0.44 N ATOM 84 CA GLN A 6 15.211 17.151 -2.499 1.00 0.41 C ATOM 85 C GLN A 6 14.233 16.328 -1.658 1.00 0.38 C ATOM 86 O GLN A 6 13.031 16.393 -1.837 1.00 0.36 O ATOM 87 CB GLN A 6 15.842 16.307 -3.615 1.00 0.47 C ATOM 88 CG GLN A 6 14.797 16.004 -4.700 1.00 0.48 C ATOM 89 CD GLN A 6 14.379 17.296 -5.412 1.00 0.48 C ATOM 90 OE1 GLN A 6 13.214 17.637 -5.439 1.00 0.48 O ATOM 91 NE2 GLN A 6 15.277 18.028 -6.006 1.00 0.55 N ATOM 0 H GLN A 6 17.193 17.013 -1.735 1.00 0.44 H new ATOM 0 HA GLN A 6 14.654 17.989 -2.919 1.00 0.41 H new ATOM 0 HB2 GLN A 6 16.687 16.839 -4.051 1.00 0.47 H new ATOM 0 HB3 GLN A 6 16.230 15.376 -3.203 1.00 0.47 H new ATOM 0 HG2 GLN A 6 15.207 15.299 -5.423 1.00 0.48 H new ATOM 0 HG3 GLN A 6 13.924 15.529 -4.252 1.00 0.48 H new ATOM 0 HE21 GLN A 6 16.257 17.747 -5.987 1.00 0.55 H new ATOM 0 HE22 GLN A 6 15.000 18.882 -6.490 1.00 0.55 H new ATOM 100 N TYR A 7 14.754 15.578 -0.719 1.00 0.39 N ATOM 101 CA TYR A 7 13.886 14.755 0.177 1.00 0.39 C ATOM 102 C TYR A 7 12.920 15.665 0.943 1.00 0.36 C ATOM 103 O TYR A 7 11.722 15.450 0.943 1.00 0.34 O ATOM 104 CB TYR A 7 14.851 14.051 1.143 1.00 0.46 C ATOM 105 CG TYR A 7 14.221 12.781 1.671 1.00 0.50 C ATOM 106 CD1 TYR A 7 13.073 12.842 2.471 1.00 0.51 C ATOM 107 CD2 TYR A 7 14.789 11.540 1.360 1.00 0.59 C ATOM 108 CE1 TYR A 7 12.495 11.662 2.958 1.00 0.58 C ATOM 109 CE2 TYR A 7 14.211 10.361 1.847 1.00 0.66 C ATOM 110 CZ TYR A 7 13.065 10.423 2.646 1.00 0.64 C ATOM 111 OH TYR A 7 12.496 9.259 3.126 1.00 0.73 O ATOM 0 H TYR A 7 15.754 15.501 -0.534 1.00 0.39 H new ATOM 0 HA TYR A 7 13.281 14.037 -0.377 1.00 0.39 H new ATOM 0 HB2 TYR A 7 15.785 13.818 0.631 1.00 0.46 H new ATOM 0 HB3 TYR A 7 15.098 14.715 1.971 1.00 0.46 H new ATOM 0 HD1 TYR A 7 12.633 13.798 2.713 1.00 0.51 H new ATOM 0 HD2 TYR A 7 15.674 11.492 0.743 1.00 0.59 H new ATOM 0 HE1 TYR A 7 11.609 11.709 3.574 1.00 0.58 H new ATOM 0 HE2 TYR A 7 14.650 9.404 1.606 1.00 0.66 H new ATOM 0 HH TYR A 7 13.016 8.488 2.815 1.00 0.73 H new ATOM 121 N LEU A 8 13.430 16.689 1.587 1.00 0.39 N ATOM 122 CA LEU A 8 12.536 17.620 2.342 1.00 0.41 C ATOM 123 C LEU A 8 11.694 18.460 1.364 1.00 0.38 C ATOM 124 O LEU A 8 10.560 18.798 1.647 1.00 0.40 O ATOM 125 CB LEU A 8 13.478 18.494 3.191 1.00 0.48 C ATOM 126 CG LEU A 8 14.193 19.541 2.328 1.00 0.51 C ATOM 127 CD1 LEU A 8 13.373 20.832 2.295 1.00 0.58 C ATOM 128 CD2 LEU A 8 15.566 19.838 2.930 1.00 0.58 C ATOM 0 H LEU A 8 14.423 16.918 1.621 1.00 0.39 H new ATOM 0 HA LEU A 8 11.823 17.092 2.976 1.00 0.41 H new ATOM 0 HB2 LEU A 8 12.907 18.993 3.974 1.00 0.48 H new ATOM 0 HB3 LEU A 8 14.215 17.863 3.687 1.00 0.48 H new ATOM 0 HG LEU A 8 14.306 19.156 1.315 1.00 0.51 H new ATOM 0 HD11 LEU A 8 13.885 21.573 1.681 1.00 0.58 H new ATOM 0 HD12 LEU A 8 12.389 20.628 1.872 1.00 0.58 H new ATOM 0 HD13 LEU A 8 13.260 21.217 3.308 1.00 0.58 H new ATOM 0 HD21 LEU A 8 16.078 20.582 2.319 1.00 0.58 H new ATOM 0 HD22 LEU A 8 15.444 20.222 3.943 1.00 0.58 H new ATOM 0 HD23 LEU A 8 16.157 18.923 2.958 1.00 0.58 H new ATOM 140 N THR A 9 12.229 18.777 0.207 1.00 0.37 N ATOM 141 CA THR A 9 11.448 19.574 -0.792 1.00 0.38 C ATOM 142 C THR A 9 10.298 18.724 -1.348 1.00 0.35 C ATOM 143 O THR A 9 9.153 19.129 -1.332 1.00 0.38 O ATOM 144 CB THR A 9 12.444 19.936 -1.902 1.00 0.42 C ATOM 145 OG1 THR A 9 13.462 20.768 -1.369 1.00 0.46 O ATOM 146 CG2 THR A 9 11.721 20.684 -3.024 1.00 0.48 C ATOM 0 H THR A 9 13.171 18.518 -0.087 1.00 0.37 H new ATOM 0 HA THR A 9 11.006 20.468 -0.352 1.00 0.38 H new ATOM 0 HB THR A 9 12.884 19.022 -2.300 1.00 0.42 H new ATOM 0 HG1 THR A 9 14.322 20.299 -1.408 1.00 0.46 H new ATOM 0 HG21 THR A 9 12.433 20.939 -3.809 1.00 0.48 H new ATOM 0 HG22 THR A 9 10.936 20.050 -3.437 1.00 0.48 H new ATOM 0 HG23 THR A 9 11.278 21.597 -2.626 1.00 0.48 H new ATOM 154 N ARG A 10 10.597 17.538 -1.826 1.00 0.31 N ATOM 155 CA ARG A 10 9.524 16.644 -2.371 1.00 0.30 C ATOM 156 C ARG A 10 8.489 16.321 -1.290 1.00 0.26 C ATOM 157 O ARG A 10 7.308 16.228 -1.548 1.00 0.27 O ATOM 158 CB ARG A 10 10.248 15.364 -2.782 1.00 0.31 C ATOM 159 CG ARG A 10 11.115 15.617 -4.020 1.00 0.37 C ATOM 160 CD ARG A 10 10.228 15.866 -5.240 1.00 0.47 C ATOM 161 NE ARG A 10 11.118 16.574 -6.208 1.00 0.47 N ATOM 162 CZ ARG A 10 10.927 16.453 -7.484 1.00 0.51 C ATOM 163 NH1 ARG A 10 9.803 16.830 -8.006 1.00 0.57 N ATOM 164 NH2 ARG A 10 11.860 15.953 -8.229 1.00 0.57 N ATOM 0 H ARG A 10 11.540 17.150 -1.862 1.00 0.31 H new ATOM 0 HA ARG A 10 8.992 17.113 -3.199 1.00 0.30 H new ATOM 0 HB2 ARG A 10 10.870 15.010 -1.960 1.00 0.31 H new ATOM 0 HB3 ARG A 10 9.522 14.579 -2.993 1.00 0.31 H new ATOM 0 HG2 ARG A 10 11.763 16.477 -3.850 1.00 0.37 H new ATOM 0 HG3 ARG A 10 11.763 14.760 -4.201 1.00 0.37 H new ATOM 0 HD2 ARG A 10 9.853 14.931 -5.656 1.00 0.47 H new ATOM 0 HD3 ARG A 10 9.359 16.472 -4.983 1.00 0.47 H new ATOM 0 HE ARG A 10 11.881 17.156 -5.863 1.00 0.47 H new ATOM 0 HH11 ARG A 10 9.071 17.221 -7.413 1.00 0.57 H new ATOM 0 HH12 ARG A 10 9.650 16.736 -9.010 1.00 0.57 H new ATOM 0 HH21 ARG A 10 12.742 15.656 -7.811 1.00 0.57 H new ATOM 0 HH22 ARG A 10 11.713 15.856 -9.234 1.00 0.57 H new ATOM 178 N SER A 11 8.942 16.154 -0.085 1.00 0.26 N ATOM 179 CA SER A 11 8.021 15.839 1.051 1.00 0.26 C ATOM 180 C SER A 11 7.174 17.065 1.396 1.00 0.29 C ATOM 181 O SER A 11 6.006 16.961 1.725 1.00 0.30 O ATOM 182 CB SER A 11 8.948 15.508 2.216 1.00 0.29 C ATOM 183 OG SER A 11 9.784 14.407 1.869 1.00 0.30 O ATOM 0 H SER A 11 9.927 16.222 0.172 1.00 0.26 H new ATOM 0 HA SER A 11 7.335 15.025 0.815 1.00 0.26 H new ATOM 0 HB2 SER A 11 9.559 16.376 2.465 1.00 0.29 H new ATOM 0 HB3 SER A 11 8.361 15.266 3.102 1.00 0.29 H new ATOM 0 HG SER A 11 10.425 14.687 1.182 1.00 0.30 H new ATOM 189 N ALA A 12 7.767 18.228 1.310 1.00 0.33 N ATOM 190 CA ALA A 12 7.037 19.486 1.617 1.00 0.39 C ATOM 191 C ALA A 12 5.998 19.743 0.538 1.00 0.40 C ATOM 192 O ALA A 12 4.926 20.249 0.793 1.00 0.44 O ATOM 193 CB ALA A 12 8.114 20.566 1.596 1.00 0.43 C ATOM 0 H ALA A 12 8.741 18.357 1.036 1.00 0.33 H new ATOM 0 HA ALA A 12 6.510 19.454 2.571 1.00 0.39 H new ATOM 0 HB1 ALA A 12 7.663 21.534 1.814 1.00 0.43 H new ATOM 0 HB2 ALA A 12 8.870 20.341 2.348 1.00 0.43 H new ATOM 0 HB3 ALA A 12 8.580 20.596 0.611 1.00 0.43 H new ATOM 199 N ILE A 13 6.322 19.382 -0.666 1.00 0.37 N ATOM 200 CA ILE A 13 5.379 19.571 -1.794 1.00 0.40 C ATOM 201 C ILE A 13 4.509 18.319 -1.980 1.00 0.36 C ATOM 202 O ILE A 13 3.484 18.375 -2.631 1.00 0.39 O ATOM 203 CB ILE A 13 6.256 19.809 -3.024 1.00 0.43 C ATOM 204 CG1 ILE A 13 5.418 20.451 -4.134 1.00 0.50 C ATOM 205 CG2 ILE A 13 6.808 18.473 -3.519 1.00 0.39 C ATOM 206 CD1 ILE A 13 6.340 21.152 -5.132 1.00 0.77 C ATOM 0 H ILE A 13 7.214 18.957 -0.920 1.00 0.37 H new ATOM 0 HA ILE A 13 4.698 20.404 -1.620 1.00 0.40 H new ATOM 0 HB ILE A 13 7.080 20.472 -2.759 1.00 0.43 H new ATOM 0 HG12 ILE A 13 4.826 19.690 -4.643 1.00 0.50 H new ATOM 0 HG13 ILE A 13 4.717 21.167 -3.706 1.00 0.50 H new ATOM 0 HG21 ILE A 13 7.434 18.640 -4.396 1.00 0.39 H new ATOM 0 HG22 ILE A 13 7.403 18.011 -2.731 1.00 0.39 H new ATOM 0 HG23 ILE A 13 5.982 17.813 -3.783 1.00 0.39 H new ATOM 0 HD11 ILE A 13 5.742 21.608 -5.921 1.00 0.77 H new ATOM 0 HD12 ILE A 13 6.913 21.924 -4.618 1.00 0.77 H new ATOM 0 HD13 ILE A 13 7.023 20.424 -5.569 1.00 0.77 H new ATOM 218 N ARG A 14 4.917 17.188 -1.421 1.00 0.30 N ATOM 219 CA ARG A 14 4.111 15.920 -1.570 1.00 0.28 C ATOM 220 C ARG A 14 2.625 16.250 -1.458 1.00 0.30 C ATOM 221 O ARG A 14 1.817 15.820 -2.262 1.00 0.32 O ATOM 222 CB ARG A 14 4.557 15.011 -0.420 1.00 0.24 C ATOM 223 CG ARG A 14 3.469 13.968 -0.134 1.00 0.23 C ATOM 224 CD ARG A 14 4.112 12.676 0.381 1.00 0.24 C ATOM 225 NE ARG A 14 3.892 11.669 -0.703 1.00 0.25 N ATOM 226 CZ ARG A 14 3.732 10.413 -0.408 1.00 0.27 C ATOM 227 NH1 ARG A 14 4.528 9.840 0.441 1.00 0.31 N ATOM 228 NH2 ARG A 14 2.780 9.734 -0.969 1.00 0.30 N ATOM 0 H ARG A 14 5.770 17.092 -0.871 1.00 0.30 H new ATOM 0 HA ARG A 14 4.266 15.436 -2.534 1.00 0.28 H new ATOM 0 HB2 ARG A 14 5.492 14.514 -0.678 1.00 0.24 H new ATOM 0 HB3 ARG A 14 4.748 15.606 0.473 1.00 0.24 H new ATOM 0 HG2 ARG A 14 2.766 14.355 0.604 1.00 0.23 H new ATOM 0 HG3 ARG A 14 2.899 13.765 -1.041 1.00 0.23 H new ATOM 0 HD2 ARG A 14 5.175 12.817 0.578 1.00 0.24 H new ATOM 0 HD3 ARG A 14 3.654 12.354 1.316 1.00 0.24 H new ATOM 0 HE ARG A 14 3.867 11.969 -1.678 1.00 0.25 H new ATOM 0 HH11 ARG A 14 5.279 10.375 0.877 1.00 0.31 H new ATOM 0 HH12 ARG A 14 4.403 8.855 0.673 1.00 0.31 H new ATOM 0 HH21 ARG A 14 2.159 10.186 -1.640 1.00 0.30 H new ATOM 0 HH22 ARG A 14 2.653 8.748 -0.739 1.00 0.30 H new ATOM 465 N LEU A 29 -6.833 2.231 3.794 1.00 0.39 N ATOM 466 CA LEU A 29 -7.802 1.495 2.939 1.00 0.41 C ATOM 467 C LEU A 29 -7.021 0.836 1.800 1.00 0.41 C ATOM 468 O LEU A 29 -7.214 -0.324 1.490 1.00 0.45 O ATOM 469 CB LEU A 29 -8.794 2.573 2.446 1.00 0.38 C ATOM 470 CG LEU A 29 -8.872 2.612 0.915 1.00 0.39 C ATOM 471 CD1 LEU A 29 -9.666 1.408 0.405 1.00 0.47 C ATOM 472 CD2 LEU A 29 -9.573 3.897 0.479 1.00 0.42 C ATOM 0 HA LEU A 29 -8.345 0.700 3.449 1.00 0.41 H new ATOM 0 HB2 LEU A 29 -9.784 2.372 2.856 1.00 0.38 H new ATOM 0 HB3 LEU A 29 -8.486 3.549 2.820 1.00 0.38 H new ATOM 0 HG LEU A 29 -7.864 2.581 0.502 1.00 0.39 H new ATOM 0 HD11 LEU A 29 -9.718 1.441 -0.683 1.00 0.47 H new ATOM 0 HD12 LEU A 29 -9.172 0.488 0.717 1.00 0.47 H new ATOM 0 HD13 LEU A 29 -10.675 1.436 0.818 1.00 0.47 H new ATOM 0 HD21 LEU A 29 -9.631 3.929 -0.609 1.00 0.42 H new ATOM 0 HD22 LEU A 29 -10.580 3.922 0.897 1.00 0.42 H new ATOM 0 HD23 LEU A 29 -9.010 4.758 0.838 1.00 0.42 H new ATOM 484 N GLN A 30 -6.122 1.573 1.190 1.00 0.38 N ATOM 485 CA GLN A 30 -5.307 0.994 0.086 1.00 0.40 C ATOM 486 C GLN A 30 -4.497 -0.195 0.609 1.00 0.43 C ATOM 487 O GLN A 30 -4.513 -1.270 0.038 1.00 0.47 O ATOM 488 CB GLN A 30 -4.386 2.126 -0.389 1.00 0.39 C ATOM 489 CG GLN A 30 -4.958 2.741 -1.671 1.00 0.40 C ATOM 490 CD GLN A 30 -3.990 3.786 -2.233 1.00 0.39 C ATOM 491 OE1 GLN A 30 -4.320 4.953 -2.316 1.00 0.40 O ATOM 492 NE2 GLN A 30 -2.807 3.423 -2.636 1.00 0.43 N ATOM 0 H GLN A 30 -5.921 2.548 1.412 1.00 0.38 H new ATOM 0 HA GLN A 30 -5.923 0.624 -0.733 1.00 0.40 H new ATOM 0 HB2 GLN A 30 -4.298 2.888 0.386 1.00 0.39 H new ATOM 0 HB3 GLN A 30 -3.383 1.741 -0.573 1.00 0.39 H new ATOM 0 HG2 GLN A 30 -5.132 1.960 -2.411 1.00 0.40 H new ATOM 0 HG3 GLN A 30 -5.923 3.203 -1.462 1.00 0.40 H new ATOM 0 HE21 GLN A 30 -2.523 2.446 -2.569 1.00 0.43 H new ATOM 0 HE22 GLN A 30 -2.164 4.116 -3.018 1.00 0.43 H new ATOM 501 N ASN A 31 -3.812 -0.011 1.706 1.00 0.44 N ATOM 502 CA ASN A 31 -3.014 -1.130 2.298 1.00 0.48 C ATOM 503 C ASN A 31 -3.930 -2.329 2.574 1.00 0.49 C ATOM 504 O ASN A 31 -3.607 -3.458 2.256 1.00 0.53 O ATOM 505 CB ASN A 31 -2.434 -0.571 3.605 1.00 0.51 C ATOM 506 CG ASN A 31 -1.084 0.099 3.329 1.00 0.51 C ATOM 507 OD1 ASN A 31 -0.307 -0.381 2.532 1.00 0.55 O ATOM 508 ND2 ASN A 31 -0.766 1.193 3.961 1.00 0.51 N ATOM 0 H ASN A 31 -3.769 0.868 2.221 1.00 0.44 H new ATOM 0 HA ASN A 31 -2.224 -1.476 1.631 1.00 0.48 H new ATOM 0 HB2 ASN A 31 -3.126 0.150 4.042 1.00 0.51 H new ATOM 0 HB3 ASN A 31 -2.310 -1.374 4.331 1.00 0.51 H new ATOM 0 HD21 ASN A 31 0.133 1.641 3.784 1.00 0.51 H new ATOM 0 HD22 ASN A 31 -1.416 1.601 4.633 1.00 0.51 H new ATOM 515 N LEU A 32 -5.076 -2.075 3.144 1.00 0.47 N ATOM 516 CA LEU A 32 -6.048 -3.160 3.439 1.00 0.48 C ATOM 517 C LEU A 32 -6.564 -3.759 2.136 1.00 0.47 C ATOM 518 O LEU A 32 -6.633 -4.956 1.987 1.00 0.48 O ATOM 519 CB LEU A 32 -7.177 -2.480 4.218 1.00 0.48 C ATOM 520 CG LEU A 32 -8.127 -3.539 4.779 1.00 0.56 C ATOM 521 CD1 LEU A 32 -8.233 -3.377 6.294 1.00 0.83 C ATOM 522 CD2 LEU A 32 -9.512 -3.363 4.153 1.00 0.67 C ATOM 0 H LEU A 32 -5.383 -1.143 3.422 1.00 0.47 H new ATOM 0 HA LEU A 32 -5.606 -3.977 4.009 1.00 0.48 H new ATOM 0 HB2 LEU A 32 -6.763 -1.882 5.030 1.00 0.48 H new ATOM 0 HB3 LEU A 32 -7.722 -1.798 3.566 1.00 0.48 H new ATOM 0 HG LEU A 32 -7.743 -4.532 4.544 1.00 0.56 H new ATOM 0 HD11 LEU A 32 -8.910 -4.132 6.694 1.00 0.83 H new ATOM 0 HD12 LEU A 32 -7.247 -3.499 6.743 1.00 0.83 H new ATOM 0 HD13 LEU A 32 -8.617 -2.384 6.528 1.00 0.83 H new ATOM 0 HD21 LEU A 32 -10.190 -4.117 4.552 1.00 0.67 H new ATOM 0 HD22 LEU A 32 -9.894 -2.370 4.389 1.00 0.67 H new ATOM 0 HD23 LEU A 32 -9.439 -3.476 3.071 1.00 0.67 H new ATOM 534 N PHE A 33 -6.906 -2.935 1.184 1.00 0.45 N ATOM 535 CA PHE A 33 -7.401 -3.467 -0.123 1.00 0.46 C ATOM 536 C PHE A 33 -6.335 -4.387 -0.736 1.00 0.47 C ATOM 537 O PHE A 33 -6.631 -5.477 -1.189 1.00 0.49 O ATOM 538 CB PHE A 33 -7.632 -2.233 -1.005 1.00 0.47 C ATOM 539 CG PHE A 33 -8.910 -2.408 -1.791 1.00 0.77 C ATOM 540 CD1 PHE A 33 -8.892 -3.084 -3.017 1.00 1.21 C ATOM 541 CD2 PHE A 33 -10.113 -1.895 -1.291 1.00 1.05 C ATOM 542 CE1 PHE A 33 -10.078 -3.248 -3.744 1.00 1.63 C ATOM 543 CE2 PHE A 33 -11.299 -2.060 -2.017 1.00 1.52 C ATOM 544 CZ PHE A 33 -11.281 -2.736 -3.242 1.00 1.73 C ATOM 0 H PHE A 33 -6.865 -1.918 1.252 1.00 0.45 H new ATOM 0 HA PHE A 33 -8.314 -4.053 -0.019 1.00 0.46 H new ATOM 0 HB2 PHE A 33 -7.692 -1.337 -0.387 1.00 0.47 H new ATOM 0 HB3 PHE A 33 -6.791 -2.096 -1.684 1.00 0.47 H new ATOM 0 HD1 PHE A 33 -7.964 -3.479 -3.402 1.00 1.21 H new ATOM 0 HD2 PHE A 33 -10.126 -1.372 -0.346 1.00 1.05 H new ATOM 0 HE1 PHE A 33 -10.065 -3.768 -4.690 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -12.228 -1.666 -1.631 1.00 1.52 H new ATOM 0 HZ PHE A 33 -12.196 -2.863 -3.801 1.00 1.73 H new ATOM 554 N ILE A 34 -5.094 -3.963 -0.728 1.00 0.47 N ATOM 555 CA ILE A 34 -4.001 -4.818 -1.287 1.00 0.51 C ATOM 556 C ILE A 34 -3.711 -5.997 -0.341 1.00 0.50 C ATOM 557 O ILE A 34 -3.544 -7.122 -0.779 1.00 0.52 O ATOM 558 CB ILE A 34 -2.785 -3.890 -1.396 1.00 0.55 C ATOM 559 CG1 ILE A 34 -2.955 -2.966 -2.606 1.00 0.59 C ATOM 560 CG2 ILE A 34 -1.506 -4.716 -1.572 1.00 0.65 C ATOM 561 CD1 ILE A 34 -2.679 -1.519 -2.192 1.00 0.63 C ATOM 0 H ILE A 34 -4.791 -3.062 -0.358 1.00 0.47 H new ATOM 0 HA ILE A 34 -4.265 -5.250 -2.252 1.00 0.51 H new ATOM 0 HB ILE A 34 -2.709 -3.298 -0.484 1.00 0.55 H new ATOM 0 HG12 ILE A 34 -2.272 -3.263 -3.402 1.00 0.59 H new ATOM 0 HG13 ILE A 34 -3.966 -3.054 -3.004 1.00 0.59 H new ATOM 0 HG21 ILE A 34 -0.649 -4.047 -1.648 1.00 0.65 H new ATOM 0 HG22 ILE A 34 -1.377 -5.375 -0.713 1.00 0.65 H new ATOM 0 HG23 ILE A 34 -1.581 -5.314 -2.480 1.00 0.65 H new ATOM 0 HD11 ILE A 34 -2.801 -0.864 -3.055 1.00 0.63 H new ATOM 0 HD12 ILE A 34 -3.380 -1.224 -1.411 1.00 0.63 H new ATOM 0 HD13 ILE A 34 -1.660 -1.437 -1.815 1.00 0.63 H new ATOM 573 N ASN A 35 -3.667 -5.758 0.951 1.00 0.50 N ATOM 574 CA ASN A 35 -3.400 -6.866 1.909 1.00 0.51 C ATOM 575 C ASN A 35 -4.593 -7.801 1.938 1.00 0.48 C ATOM 576 O ASN A 35 -4.450 -9.009 1.897 1.00 0.49 O ATOM 577 CB ASN A 35 -3.197 -6.205 3.277 1.00 0.55 C ATOM 578 CG ASN A 35 -1.736 -5.788 3.432 1.00 0.61 C ATOM 579 OD1 ASN A 35 -0.934 -6.531 3.952 1.00 0.70 O ATOM 580 ND2 ASN A 35 -1.353 -4.625 3.000 1.00 0.64 N ATOM 0 H ASN A 35 -3.805 -4.842 1.377 1.00 0.50 H new ATOM 0 HA ASN A 35 -2.525 -7.452 1.628 1.00 0.51 H new ATOM 0 HB2 ASN A 35 -3.846 -5.335 3.372 1.00 0.55 H new ATOM 0 HB3 ASN A 35 -3.474 -6.898 4.072 1.00 0.55 H new ATOM 0 HD21 ASN A 35 -0.379 -4.340 3.099 1.00 0.64 H new ATOM 0 HD22 ASN A 35 -2.026 -3.997 2.561 1.00 0.64 H new ATOM 587 N PHE A 36 -5.775 -7.250 1.989 1.00 0.46 N ATOM 588 CA PHE A 36 -6.988 -8.111 2.006 1.00 0.46 C ATOM 589 C PHE A 36 -7.022 -8.970 0.738 1.00 0.44 C ATOM 590 O PHE A 36 -7.216 -10.171 0.794 1.00 0.45 O ATOM 591 CB PHE A 36 -8.182 -7.149 2.056 1.00 0.48 C ATOM 592 CG PHE A 36 -9.475 -7.932 2.017 1.00 0.55 C ATOM 593 CD1 PHE A 36 -9.892 -8.655 3.140 1.00 0.72 C ATOM 594 CD2 PHE A 36 -10.254 -7.932 0.855 1.00 0.68 C ATOM 595 CE1 PHE A 36 -11.089 -9.379 3.101 1.00 0.86 C ATOM 596 CE2 PHE A 36 -11.451 -8.655 0.816 1.00 0.82 C ATOM 597 CZ PHE A 36 -11.869 -9.379 1.938 1.00 0.85 C ATOM 0 H PHE A 36 -5.951 -6.246 2.019 1.00 0.46 H new ATOM 0 HA PHE A 36 -7.004 -8.792 2.857 1.00 0.46 H new ATOM 0 HB2 PHE A 36 -8.138 -6.548 2.964 1.00 0.48 H new ATOM 0 HB3 PHE A 36 -8.139 -6.458 1.214 1.00 0.48 H new ATOM 0 HD1 PHE A 36 -9.290 -8.654 4.037 1.00 0.72 H new ATOM 0 HD2 PHE A 36 -9.931 -7.374 -0.012 1.00 0.68 H new ATOM 0 HE1 PHE A 36 -11.411 -9.937 3.967 1.00 0.86 H new ATOM 0 HE2 PHE A 36 -12.053 -8.654 -0.081 1.00 0.82 H new ATOM 0 HZ PHE A 36 -12.793 -9.938 1.907 1.00 0.85 H new ATOM 607 N ALA A 37 -6.802 -8.362 -0.395 1.00 0.44 N ATOM 608 CA ALA A 37 -6.787 -9.126 -1.677 1.00 0.45 C ATOM 609 C ALA A 37 -5.663 -10.170 -1.641 1.00 0.45 C ATOM 610 O ALA A 37 -5.870 -11.328 -1.961 1.00 0.45 O ATOM 611 CB ALA A 37 -6.522 -8.078 -2.762 1.00 0.49 C ATOM 0 H ALA A 37 -6.631 -7.361 -0.489 1.00 0.44 H new ATOM 0 HA ALA A 37 -7.718 -9.662 -1.858 1.00 0.45 H new ATOM 0 HB1 ALA A 37 -6.496 -8.563 -3.738 1.00 0.49 H new ATOM 0 HB2 ALA A 37 -7.316 -7.332 -2.749 1.00 0.49 H new ATOM 0 HB3 ALA A 37 -5.565 -7.592 -2.573 1.00 0.49 H new ATOM 617 N LEU A 38 -4.478 -9.773 -1.236 1.00 0.46 N ATOM 618 CA LEU A 38 -3.344 -10.746 -1.163 1.00 0.48 C ATOM 619 C LEU A 38 -3.689 -11.874 -0.186 1.00 0.45 C ATOM 620 O LEU A 38 -3.538 -13.039 -0.499 1.00 0.45 O ATOM 621 CB LEU A 38 -2.142 -9.937 -0.662 1.00 0.54 C ATOM 622 CG LEU A 38 -1.450 -9.258 -1.847 1.00 0.60 C ATOM 623 CD1 LEU A 38 -0.447 -8.227 -1.330 1.00 0.67 C ATOM 624 CD2 LEU A 38 -0.713 -10.311 -2.676 1.00 0.71 C ATOM 0 H LEU A 38 -4.250 -8.820 -0.954 1.00 0.46 H new ATOM 0 HA LEU A 38 -3.134 -11.211 -2.126 1.00 0.48 H new ATOM 0 HB2 LEU A 38 -2.470 -9.188 0.059 1.00 0.54 H new ATOM 0 HB3 LEU A 38 -1.441 -10.591 -0.145 1.00 0.54 H new ATOM 0 HG LEU A 38 -2.196 -8.761 -2.467 1.00 0.60 H new ATOM 0 HD11 LEU A 38 0.046 -7.744 -2.174 1.00 0.67 H new ATOM 0 HD12 LEU A 38 -0.970 -7.477 -0.737 1.00 0.67 H new ATOM 0 HD13 LEU A 38 0.299 -8.724 -0.710 1.00 0.67 H new ATOM 0 HD21 LEU A 38 -0.220 -9.829 -3.520 1.00 0.71 H new ATOM 0 HD22 LEU A 38 0.033 -10.807 -2.055 1.00 0.71 H new ATOM 0 HD23 LEU A 38 -1.426 -11.048 -3.045 1.00 0.71 H new ATOM 636 N ILE A 39 -4.180 -11.541 0.983 1.00 0.44 N ATOM 637 CA ILE A 39 -4.561 -12.612 1.956 1.00 0.45 C ATOM 638 C ILE A 39 -5.647 -13.492 1.321 1.00 0.41 C ATOM 639 O ILE A 39 -5.587 -14.706 1.380 1.00 0.42 O ATOM 640 CB ILE A 39 -5.093 -11.870 3.192 1.00 0.48 C ATOM 641 CG1 ILE A 39 -3.927 -11.204 3.931 1.00 0.54 C ATOM 642 CG2 ILE A 39 -5.781 -12.859 4.136 1.00 0.52 C ATOM 643 CD1 ILE A 39 -4.474 -10.197 4.947 1.00 0.60 C ATOM 0 H ILE A 39 -4.332 -10.585 1.303 1.00 0.44 H new ATOM 0 HA ILE A 39 -3.729 -13.263 2.226 1.00 0.45 H new ATOM 0 HB ILE A 39 -5.809 -11.113 2.871 1.00 0.48 H new ATOM 0 HG12 ILE A 39 -3.326 -11.958 4.438 1.00 0.54 H new ATOM 0 HG13 ILE A 39 -3.272 -10.700 3.220 1.00 0.54 H new ATOM 0 HG21 ILE A 39 -6.156 -12.327 5.010 1.00 0.52 H new ATOM 0 HG22 ILE A 39 -6.612 -13.338 3.618 1.00 0.52 H new ATOM 0 HG23 ILE A 39 -5.065 -13.618 4.453 1.00 0.52 H new ATOM 0 HD11 ILE A 39 -3.645 -9.723 5.473 1.00 0.60 H new ATOM 0 HD12 ILE A 39 -5.056 -9.436 4.428 1.00 0.60 H new ATOM 0 HD13 ILE A 39 -5.111 -10.714 5.665 1.00 0.60 H new ATOM 655 N LEU A 40 -6.624 -12.884 0.687 1.00 0.40 N ATOM 656 CA LEU A 40 -7.701 -13.677 0.024 1.00 0.40 C ATOM 657 C LEU A 40 -7.108 -14.541 -1.102 1.00 0.37 C ATOM 658 O LEU A 40 -7.385 -15.723 -1.191 1.00 0.38 O ATOM 659 CB LEU A 40 -8.679 -12.643 -0.544 1.00 0.45 C ATOM 660 CG LEU A 40 -10.117 -13.100 -0.288 1.00 0.87 C ATOM 661 CD1 LEU A 40 -10.623 -12.489 1.018 1.00 1.38 C ATOM 662 CD2 LEU A 40 -11.011 -12.637 -1.438 1.00 1.38 C ATOM 0 H LEU A 40 -6.719 -11.872 0.602 1.00 0.40 H new ATOM 0 HA LEU A 40 -8.195 -14.356 0.718 1.00 0.40 H new ATOM 0 HB2 LEU A 40 -8.507 -11.672 -0.079 1.00 0.45 H new ATOM 0 HB3 LEU A 40 -8.511 -12.519 -1.614 1.00 0.45 H new ATOM 0 HG LEU A 40 -10.143 -14.187 -0.217 1.00 0.87 H new ATOM 0 HD11 LEU A 40 -11.647 -12.815 1.199 1.00 1.38 H new ATOM 0 HD12 LEU A 40 -9.987 -12.814 1.842 1.00 1.38 H new ATOM 0 HD13 LEU A 40 -10.596 -11.402 0.946 1.00 1.38 H new ATOM 0 HD21 LEU A 40 -12.035 -12.962 -1.256 1.00 1.38 H new ATOM 0 HD22 LEU A 40 -10.982 -11.550 -1.506 1.00 1.38 H new ATOM 0 HD23 LEU A 40 -10.654 -13.069 -2.373 1.00 1.38 H new ATOM 674 N ILE A 41 -6.286 -13.967 -1.957 1.00 0.37 N ATOM 675 CA ILE A 41 -5.685 -14.777 -3.065 1.00 0.39 C ATOM 676 C ILE A 41 -4.763 -15.864 -2.489 1.00 0.36 C ATOM 677 O ILE A 41 -4.815 -17.004 -2.904 1.00 0.38 O ATOM 678 CB ILE A 41 -4.928 -13.773 -3.963 1.00 0.45 C ATOM 679 CG1 ILE A 41 -4.989 -14.257 -5.415 1.00 0.57 C ATOM 680 CG2 ILE A 41 -3.459 -13.646 -3.545 1.00 0.51 C ATOM 681 CD1 ILE A 41 -5.220 -13.065 -6.344 1.00 0.97 C ATOM 0 H ILE A 41 -6.010 -12.985 -1.934 1.00 0.37 H new ATOM 0 HA ILE A 41 -6.439 -15.306 -3.648 1.00 0.39 H new ATOM 0 HB ILE A 41 -5.402 -12.797 -3.859 1.00 0.45 H new ATOM 0 HG12 ILE A 41 -4.060 -14.763 -5.680 1.00 0.57 H new ATOM 0 HG13 ILE A 41 -5.793 -14.984 -5.533 1.00 0.57 H new ATOM 0 HG21 ILE A 41 -2.956 -12.932 -4.197 1.00 0.51 H new ATOM 0 HG22 ILE A 41 -3.403 -13.298 -2.514 1.00 0.51 H new ATOM 0 HG23 ILE A 41 -2.972 -14.618 -3.627 1.00 0.51 H new ATOM 0 HD11 ILE A 41 -5.263 -13.411 -7.377 1.00 0.97 H new ATOM 0 HD12 ILE A 41 -6.160 -12.579 -6.085 1.00 0.97 H new ATOM 0 HD13 ILE A 41 -4.401 -12.354 -6.234 1.00 0.97 H new ATOM 693 N PHE A 42 -3.939 -15.532 -1.519 1.00 0.37 N ATOM 694 CA PHE A 42 -3.041 -16.566 -0.914 1.00 0.39 C ATOM 695 C PHE A 42 -3.884 -17.674 -0.263 1.00 0.35 C ATOM 696 O PHE A 42 -3.527 -18.839 -0.288 1.00 0.38 O ATOM 697 CB PHE A 42 -2.213 -15.823 0.142 1.00 0.45 C ATOM 698 CG PHE A 42 -0.865 -15.460 -0.438 1.00 0.55 C ATOM 699 CD1 PHE A 42 0.155 -16.419 -0.490 1.00 0.77 C ATOM 700 CD2 PHE A 42 -0.635 -14.168 -0.924 1.00 0.64 C ATOM 701 CE1 PHE A 42 1.403 -16.084 -1.028 1.00 0.91 C ATOM 702 CE2 PHE A 42 0.614 -13.833 -1.462 1.00 0.76 C ATOM 703 CZ PHE A 42 1.632 -14.792 -1.514 1.00 0.83 C ATOM 0 H PHE A 42 -3.851 -14.596 -1.124 1.00 0.37 H new ATOM 0 HA PHE A 42 -2.402 -17.043 -1.657 1.00 0.39 H new ATOM 0 HB2 PHE A 42 -2.737 -14.923 0.463 1.00 0.45 H new ATOM 0 HB3 PHE A 42 -2.084 -16.449 1.025 1.00 0.45 H new ATOM 0 HD1 PHE A 42 -0.022 -17.416 -0.115 1.00 0.77 H new ATOM 0 HD2 PHE A 42 -1.421 -13.429 -0.884 1.00 0.64 H new ATOM 0 HE1 PHE A 42 2.190 -16.823 -1.068 1.00 0.91 H new ATOM 0 HE2 PHE A 42 0.791 -12.836 -1.836 1.00 0.76 H new ATOM 0 HZ PHE A 42 2.595 -14.535 -1.930 1.00 0.83 H new ATOM 713 N LEU A 43 -5.015 -17.314 0.291 1.00 0.33 N ATOM 714 CA LEU A 43 -5.910 -18.323 0.923 1.00 0.35 C ATOM 715 C LEU A 43 -6.568 -19.138 -0.182 1.00 0.32 C ATOM 716 O LEU A 43 -6.540 -20.355 -0.179 1.00 0.36 O ATOM 717 CB LEU A 43 -6.955 -17.515 1.701 1.00 0.41 C ATOM 718 CG LEU A 43 -6.424 -17.189 3.098 1.00 0.51 C ATOM 719 CD1 LEU A 43 -7.288 -16.096 3.725 1.00 0.58 C ATOM 720 CD2 LEU A 43 -6.484 -18.441 3.974 1.00 0.69 C ATOM 0 H LEU A 43 -5.357 -16.354 0.331 1.00 0.33 H new ATOM 0 HA LEU A 43 -5.383 -19.011 1.584 1.00 0.35 H new ATOM 0 HB2 LEU A 43 -7.188 -16.594 1.166 1.00 0.41 H new ATOM 0 HB3 LEU A 43 -7.883 -18.082 1.778 1.00 0.41 H new ATOM 0 HG LEU A 43 -5.392 -16.846 3.022 1.00 0.51 H new ATOM 0 HD11 LEU A 43 -6.912 -15.861 4.721 1.00 0.58 H new ATOM 0 HD12 LEU A 43 -7.251 -15.202 3.103 1.00 0.58 H new ATOM 0 HD13 LEU A 43 -8.318 -16.444 3.799 1.00 0.58 H new ATOM 0 HD21 LEU A 43 -6.105 -18.207 4.969 1.00 0.69 H new ATOM 0 HD22 LEU A 43 -7.516 -18.783 4.050 1.00 0.69 H new ATOM 0 HD23 LEU A 43 -5.873 -19.226 3.529 1.00 0.69 H new ATOM 732 N LEU A 44 -7.124 -18.466 -1.158 1.00 0.31 N ATOM 733 CA LEU A 44 -7.742 -19.188 -2.298 1.00 0.35 C ATOM 734 C LEU A 44 -6.667 -20.052 -2.970 1.00 0.35 C ATOM 735 O LEU A 44 -6.942 -21.131 -3.457 1.00 0.39 O ATOM 736 CB LEU A 44 -8.243 -18.092 -3.247 1.00 0.40 C ATOM 737 CG LEU A 44 -9.589 -17.560 -2.748 1.00 0.50 C ATOM 738 CD1 LEU A 44 -9.887 -16.216 -3.412 1.00 0.58 C ATOM 739 CD2 LEU A 44 -10.695 -18.554 -3.104 1.00 0.69 C ATOM 0 H LEU A 44 -7.174 -17.449 -1.210 1.00 0.31 H new ATOM 0 HA LEU A 44 -8.558 -19.846 -2.000 1.00 0.35 H new ATOM 0 HB2 LEU A 44 -7.516 -17.281 -3.299 1.00 0.40 H new ATOM 0 HB3 LEU A 44 -8.349 -18.490 -4.256 1.00 0.40 H new ATOM 0 HG LEU A 44 -9.546 -17.431 -1.666 1.00 0.50 H new ATOM 0 HD11 LEU A 44 -10.846 -15.839 -3.056 1.00 0.58 H new ATOM 0 HD12 LEU A 44 -9.101 -15.504 -3.161 1.00 0.58 H new ATOM 0 HD13 LEU A 44 -9.927 -16.346 -4.494 1.00 0.58 H new ATOM 0 HD21 LEU A 44 -11.653 -18.175 -2.749 1.00 0.69 H new ATOM 0 HD22 LEU A 44 -10.734 -18.683 -4.186 1.00 0.69 H new ATOM 0 HD23 LEU A 44 -10.487 -19.514 -2.632 1.00 0.69 H new ATOM 751 N LEU A 45 -5.434 -19.586 -2.979 1.00 0.33 N ATOM 752 CA LEU A 45 -4.338 -20.388 -3.605 1.00 0.38 C ATOM 753 C LEU A 45 -4.005 -21.601 -2.736 1.00 0.37 C ATOM 754 O LEU A 45 -3.944 -22.719 -3.215 1.00 0.41 O ATOM 755 CB LEU A 45 -3.134 -19.439 -3.704 1.00 0.43 C ATOM 756 CG LEU A 45 -2.800 -19.165 -5.175 1.00 0.60 C ATOM 757 CD1 LEU A 45 -2.286 -20.445 -5.834 1.00 0.75 C ATOM 758 CD2 LEU A 45 -4.054 -18.686 -5.910 1.00 0.72 C ATOM 0 H LEU A 45 -5.146 -18.692 -2.582 1.00 0.33 H new ATOM 0 HA LEU A 45 -4.623 -20.771 -4.585 1.00 0.38 H new ATOM 0 HB2 LEU A 45 -3.356 -18.502 -3.193 1.00 0.43 H new ATOM 0 HB3 LEU A 45 -2.272 -19.879 -3.203 1.00 0.43 H new ATOM 0 HG LEU A 45 -2.031 -18.394 -5.228 1.00 0.60 H new ATOM 0 HD11 LEU A 45 -2.050 -20.246 -6.879 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -1.389 -20.785 -5.317 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -3.053 -21.217 -5.776 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -3.812 -18.493 -6.955 1.00 0.72 H new ATOM 0 HD22 LEU A 45 -4.825 -19.454 -5.853 1.00 0.72 H new ATOM 0 HD23 LEU A 45 -4.420 -17.770 -5.447 1.00 0.72 H new ATOM 770 N ILE A 46 -3.819 -21.393 -1.459 1.00 0.36 N ATOM 771 CA ILE A 46 -3.518 -22.545 -0.556 1.00 0.41 C ATOM 772 C ILE A 46 -4.708 -23.514 -0.579 1.00 0.40 C ATOM 773 O ILE A 46 -4.536 -24.720 -0.628 1.00 0.45 O ATOM 774 CB ILE A 46 -3.274 -21.934 0.839 1.00 0.45 C ATOM 775 CG1 ILE A 46 -2.231 -22.774 1.581 1.00 0.58 C ATOM 776 CG2 ILE A 46 -4.565 -21.902 1.664 1.00 0.48 C ATOM 777 CD1 ILE A 46 -1.324 -21.855 2.401 1.00 0.84 C ATOM 0 H ILE A 46 -3.862 -20.481 -1.003 1.00 0.36 H new ATOM 0 HA ILE A 46 -2.642 -23.118 -0.861 1.00 0.41 H new ATOM 0 HB ILE A 46 -2.920 -20.911 0.708 1.00 0.45 H new ATOM 0 HG12 ILE A 46 -2.726 -23.492 2.235 1.00 0.58 H new ATOM 0 HG13 ILE A 46 -1.637 -23.347 0.869 1.00 0.58 H new ATOM 0 HG21 ILE A 46 -4.361 -21.466 2.642 1.00 0.48 H new ATOM 0 HG22 ILE A 46 -5.312 -21.300 1.147 1.00 0.48 H new ATOM 0 HG23 ILE A 46 -4.941 -22.917 1.791 1.00 0.48 H new ATOM 0 HD11 ILE A 46 -0.582 -22.453 2.929 1.00 0.84 H new ATOM 0 HD12 ILE A 46 -0.819 -21.154 1.736 1.00 0.84 H new ATOM 0 HD13 ILE A 46 -1.924 -21.301 3.123 1.00 0.84 H new ATOM 789 N ALA A 47 -5.915 -22.990 -0.591 1.00 0.37 N ATOM 790 CA ALA A 47 -7.116 -23.870 -0.660 1.00 0.41 C ATOM 791 C ALA A 47 -7.048 -24.701 -1.947 1.00 0.43 C ATOM 792 O ALA A 47 -7.234 -25.903 -1.928 1.00 0.50 O ATOM 793 CB ALA A 47 -8.315 -22.915 -0.684 1.00 0.41 C ATOM 0 H ALA A 47 -6.114 -21.990 -0.556 1.00 0.37 H new ATOM 0 HA ALA A 47 -7.186 -24.565 0.177 1.00 0.41 H new ATOM 0 HB1 ALA A 47 -9.239 -23.492 -0.735 1.00 0.41 H new ATOM 0 HB2 ALA A 47 -8.315 -22.308 0.222 1.00 0.41 H new ATOM 0 HB3 ALA A 47 -8.245 -22.265 -1.556 1.00 0.41 H new ATOM 799 N ILE A 48 -6.746 -24.069 -3.061 1.00 0.42 N ATOM 800 CA ILE A 48 -6.632 -24.827 -4.344 1.00 0.50 C ATOM 801 C ILE A 48 -5.510 -25.866 -4.216 1.00 0.55 C ATOM 802 O ILE A 48 -5.675 -27.015 -4.575 1.00 0.63 O ATOM 803 CB ILE A 48 -6.287 -23.776 -5.410 1.00 0.53 C ATOM 804 CG1 ILE A 48 -7.536 -22.958 -5.751 1.00 0.55 C ATOM 805 CG2 ILE A 48 -5.783 -24.468 -6.680 1.00 0.65 C ATOM 806 CD1 ILE A 48 -7.125 -21.669 -6.469 1.00 0.62 C ATOM 0 H ILE A 48 -6.575 -23.066 -3.133 1.00 0.42 H new ATOM 0 HA ILE A 48 -7.546 -25.362 -4.602 1.00 0.50 H new ATOM 0 HB ILE A 48 -5.510 -23.119 -5.019 1.00 0.53 H new ATOM 0 HG12 ILE A 48 -8.204 -23.542 -6.384 1.00 0.55 H new ATOM 0 HG13 ILE A 48 -8.087 -22.720 -4.841 1.00 0.55 H new ATOM 0 HG21 ILE A 48 -5.540 -23.717 -7.432 1.00 0.65 H new ATOM 0 HG22 ILE A 48 -4.891 -25.050 -6.448 1.00 0.65 H new ATOM 0 HG23 ILE A 48 -6.558 -25.130 -7.066 1.00 0.65 H new ATOM 0 HD11 ILE A 48 -8.015 -21.088 -6.711 1.00 0.62 H new ATOM 0 HD12 ILE A 48 -6.474 -21.083 -5.820 1.00 0.62 H new ATOM 0 HD13 ILE A 48 -6.593 -21.918 -7.387 1.00 0.62 H new ATOM 818 N ILE A 49 -4.377 -25.468 -3.683 1.00 0.52 N ATOM 819 CA ILE A 49 -3.247 -26.434 -3.504 1.00 0.60 C ATOM 820 C ILE A 49 -3.694 -27.590 -2.608 1.00 0.64 C ATOM 821 O ILE A 49 -3.525 -28.745 -2.943 1.00 0.74 O ATOM 822 CB ILE A 49 -2.128 -25.634 -2.834 1.00 0.59 C ATOM 823 CG1 ILE A 49 -1.622 -24.544 -3.786 1.00 0.60 C ATOM 824 CG2 ILE A 49 -0.963 -26.564 -2.477 1.00 0.69 C ATOM 825 CD1 ILE A 49 -0.792 -23.524 -3.004 1.00 0.63 C ATOM 0 H ILE A 49 -4.188 -24.517 -3.365 1.00 0.52 H new ATOM 0 HA ILE A 49 -2.917 -26.865 -4.449 1.00 0.60 H new ATOM 0 HB ILE A 49 -2.522 -25.175 -1.927 1.00 0.59 H new ATOM 0 HG12 ILE A 49 -1.018 -24.989 -4.577 1.00 0.60 H new ATOM 0 HG13 ILE A 49 -2.465 -24.049 -4.269 1.00 0.60 H new ATOM 0 HG21 ILE A 49 -0.170 -25.988 -2.000 1.00 0.69 H new ATOM 0 HG22 ILE A 49 -1.311 -27.337 -1.792 1.00 0.69 H new ATOM 0 HG23 ILE A 49 -0.578 -27.030 -3.384 1.00 0.69 H new ATOM 0 HD11 ILE A 49 -0.433 -22.750 -3.682 1.00 0.63 H new ATOM 0 HD12 ILE A 49 -1.410 -23.070 -2.229 1.00 0.63 H new ATOM 0 HD13 ILE A 49 0.059 -24.025 -2.542 1.00 0.63 H new