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 Set 1.1: A 31 ASN : amide:sc= -0.0502 X(o=-0.12,f=-0.067) USER MOD Set 1.2: A 35 ASN : amide:sc= -0.0673 X(o=-0.12,f=-0.16) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.79 K(o=0.79,f=-8.3!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 117:sc= 1.04 USER MOD Single : A 11 SER OG : rot 180:sc= 0.487 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 16.152 19.736 -5.544 1.00 0.52 N ATOM 46 CA LYS A 4 15.509 18.381 -5.464 1.00 0.49 C ATOM 47 C LYS A 4 15.460 17.897 -4.013 1.00 0.45 C ATOM 48 O LYS A 4 14.451 17.401 -3.545 1.00 0.45 O ATOM 49 CB LYS A 4 16.390 17.464 -6.320 1.00 0.55 C ATOM 50 CG LYS A 4 15.503 16.537 -7.156 1.00 0.63 C ATOM 51 CD LYS A 4 14.862 17.331 -8.301 1.00 0.70 C ATOM 52 CE LYS A 4 15.812 17.365 -9.501 1.00 0.80 C ATOM 53 NZ LYS A 4 15.630 18.720 -10.098 1.00 0.83 N ATOM 0 HA LYS A 4 14.479 18.394 -5.821 1.00 0.49 H new ATOM 0 HB2 LYS A 4 17.028 18.060 -6.973 1.00 0.55 H new ATOM 0 HB3 LYS A 4 17.049 16.876 -5.681 1.00 0.55 H new ATOM 0 HG2 LYS A 4 16.096 15.715 -7.558 1.00 0.63 H new ATOM 0 HG3 LYS A 4 14.729 16.095 -6.529 1.00 0.63 H new ATOM 0 HD2 LYS A 4 13.915 16.874 -8.588 1.00 0.70 H new ATOM 0 HD3 LYS A 4 14.639 18.346 -7.972 1.00 0.70 H new ATOM 0 HE2 LYS A 4 16.845 17.205 -9.192 1.00 0.80 H new ATOM 0 HE3 LYS A 4 15.570 16.581 -10.219 1.00 0.80 H new ATOM 0 HZ1 LYS A 4 16.249 18.820 -10.928 1.00 0.83 H new ATOM 0 HZ2 LYS A 4 14.639 18.841 -10.389 1.00 0.83 H new ATOM 0 HZ3 LYS A 4 15.875 19.445 -9.394 1.00 0.83 H new ATOM 67 N VAL A 5 16.542 18.063 -3.301 1.00 0.48 N ATOM 68 CA VAL A 5 16.583 17.644 -1.861 1.00 0.51 C ATOM 69 C VAL A 5 15.459 18.338 -1.084 1.00 0.47 C ATOM 70 O VAL A 5 14.780 17.741 -0.265 1.00 0.47 O ATOM 71 CB VAL A 5 17.959 18.085 -1.341 1.00 0.61 C ATOM 72 CG1 VAL A 5 18.152 19.592 -1.552 1.00 0.65 C ATOM 73 CG2 VAL A 5 18.051 17.777 0.153 1.00 0.70 C ATOM 0 H VAL A 5 17.407 18.473 -3.653 1.00 0.48 H new ATOM 0 HA VAL A 5 16.440 16.570 -1.741 1.00 0.51 H new ATOM 0 HB VAL A 5 18.733 17.547 -1.888 1.00 0.61 H new ATOM 0 HG11 VAL A 5 19.132 19.889 -1.178 1.00 0.65 H new ATOM 0 HG12 VAL A 5 18.084 19.822 -2.615 1.00 0.65 H new ATOM 0 HG13 VAL A 5 17.377 20.137 -1.013 1.00 0.65 H new ATOM 0 HG21 VAL A 5 19.026 18.088 0.529 1.00 0.70 H new ATOM 0 HG22 VAL A 5 17.268 18.317 0.685 1.00 0.70 H new ATOM 0 HG23 VAL A 5 17.925 16.706 0.312 1.00 0.70 H new ATOM 83 N GLN A 6 15.250 19.593 -1.362 1.00 0.50 N ATOM 84 CA GLN A 6 14.168 20.357 -0.689 1.00 0.54 C ATOM 85 C GLN A 6 12.824 19.973 -1.308 1.00 0.51 C ATOM 86 O GLN A 6 11.802 19.957 -0.650 1.00 0.57 O ATOM 87 CB GLN A 6 14.492 21.825 -0.974 1.00 0.67 C ATOM 88 CG GLN A 6 14.423 22.639 0.320 1.00 0.69 C ATOM 89 CD GLN A 6 14.138 24.105 -0.013 1.00 0.82 C ATOM 90 OE1 GLN A 6 13.285 24.722 0.592 1.00 0.96 O ATOM 91 NE2 GLN A 6 14.815 24.695 -0.957 1.00 0.85 N ATOM 0 H GLN A 6 15.793 20.129 -2.039 1.00 0.50 H new ATOM 0 HA GLN A 6 14.106 20.158 0.381 1.00 0.54 H new ATOM 0 HB2 GLN A 6 15.487 21.908 -1.412 1.00 0.67 H new ATOM 0 HB3 GLN A 6 13.788 22.226 -1.703 1.00 0.67 H new ATOM 0 HG2 GLN A 6 13.642 22.244 0.969 1.00 0.69 H new ATOM 0 HG3 GLN A 6 15.363 22.555 0.865 1.00 0.69 H new ATOM 0 HE21 GLN A 6 15.533 24.181 -1.468 1.00 0.85 H new ATOM 0 HE22 GLN A 6 14.628 25.671 -1.185 1.00 0.85 H new ATOM 100 N TYR A 7 12.838 19.657 -2.576 1.00 0.47 N ATOM 101 CA TYR A 7 11.585 19.261 -3.287 1.00 0.51 C ATOM 102 C TYR A 7 11.045 17.947 -2.713 1.00 0.47 C ATOM 103 O TYR A 7 9.915 17.879 -2.259 1.00 0.50 O ATOM 104 CB TYR A 7 11.998 19.088 -4.754 1.00 0.58 C ATOM 105 CG TYR A 7 10.799 19.289 -5.652 1.00 0.70 C ATOM 106 CD1 TYR A 7 9.870 18.255 -5.826 1.00 0.86 C ATOM 107 CD2 TYR A 7 10.619 20.508 -6.315 1.00 0.84 C ATOM 108 CE1 TYR A 7 8.761 18.444 -6.661 1.00 1.01 C ATOM 109 CE2 TYR A 7 9.511 20.695 -7.150 1.00 0.98 C ATOM 110 CZ TYR A 7 8.583 19.663 -7.323 1.00 1.01 C ATOM 111 OH TYR A 7 7.492 19.848 -8.146 1.00 1.19 O ATOM 0 H TYR A 7 13.676 19.656 -3.158 1.00 0.47 H new ATOM 0 HA TYR A 7 10.792 20.001 -3.176 1.00 0.51 H new ATOM 0 HB2 TYR A 7 12.778 19.805 -5.008 1.00 0.58 H new ATOM 0 HB3 TYR A 7 12.417 18.093 -4.908 1.00 0.58 H new ATOM 0 HD1 TYR A 7 10.009 17.313 -5.317 1.00 0.86 H new ATOM 0 HD2 TYR A 7 11.335 21.305 -6.182 1.00 0.84 H new ATOM 0 HE1 TYR A 7 8.043 17.648 -6.794 1.00 1.01 H new ATOM 0 HE2 TYR A 7 9.373 21.636 -7.661 1.00 0.98 H new ATOM 0 HH TYR A 7 7.519 20.751 -8.527 1.00 1.19 H new ATOM 121 N LEU A 8 11.841 16.905 -2.718 1.00 0.46 N ATOM 122 CA LEU A 8 11.362 15.605 -2.160 1.00 0.51 C ATOM 123 C LEU A 8 11.054 15.759 -0.662 1.00 0.48 C ATOM 124 O LEU A 8 10.098 15.197 -0.163 1.00 0.54 O ATOM 125 CB LEU A 8 12.492 14.595 -2.423 1.00 0.56 C ATOM 126 CG LEU A 8 13.759 14.955 -1.637 1.00 0.55 C ATOM 127 CD1 LEU A 8 13.729 14.279 -0.265 1.00 0.65 C ATOM 128 CD2 LEU A 8 14.982 14.459 -2.410 1.00 0.61 C ATOM 0 H LEU A 8 12.794 16.899 -3.082 1.00 0.46 H new ATOM 0 HA LEU A 8 10.437 15.265 -2.625 1.00 0.51 H new ATOM 0 HB2 LEU A 8 12.160 13.595 -2.143 1.00 0.56 H new ATOM 0 HB3 LEU A 8 12.718 14.569 -3.489 1.00 0.56 H new ATOM 0 HG LEU A 8 13.809 16.036 -1.506 1.00 0.55 H new ATOM 0 HD11 LEU A 8 14.632 14.539 0.288 1.00 0.65 H new ATOM 0 HD12 LEU A 8 12.854 14.618 0.289 1.00 0.65 H new ATOM 0 HD13 LEU A 8 13.680 13.198 -0.393 1.00 0.65 H new ATOM 0 HD21 LEU A 8 15.888 14.711 -1.858 1.00 0.61 H new ATOM 0 HD22 LEU A 8 14.921 13.378 -2.533 1.00 0.61 H new ATOM 0 HD23 LEU A 8 15.010 14.935 -3.390 1.00 0.61 H new ATOM 140 N THR A 9 11.832 16.544 0.050 1.00 0.42 N ATOM 141 CA THR A 9 11.551 16.750 1.505 1.00 0.44 C ATOM 142 C THR A 9 10.185 17.425 1.669 1.00 0.40 C ATOM 143 O THR A 9 9.329 16.944 2.388 1.00 0.42 O ATOM 144 CB THR A 9 12.669 17.665 2.020 1.00 0.48 C ATOM 145 OG1 THR A 9 13.920 17.002 1.891 1.00 0.52 O ATOM 146 CG2 THR A 9 12.425 17.997 3.493 1.00 0.56 C ATOM 0 H THR A 9 12.643 17.046 -0.312 1.00 0.42 H new ATOM 0 HA THR A 9 11.525 15.811 2.058 1.00 0.44 H new ATOM 0 HB THR A 9 12.678 18.585 1.436 1.00 0.48 H new ATOM 0 HG1 THR A 9 14.489 17.495 1.264 1.00 0.52 H new ATOM 0 HG21 THR A 9 13.221 18.647 3.856 1.00 0.56 H new ATOM 0 HG22 THR A 9 11.466 18.504 3.598 1.00 0.56 H new ATOM 0 HG23 THR A 9 12.414 17.076 4.076 1.00 0.56 H new ATOM 154 N ARG A 10 9.969 18.529 0.990 1.00 0.39 N ATOM 155 CA ARG A 10 8.650 19.238 1.085 1.00 0.39 C ATOM 156 C ARG A 10 7.505 18.302 0.686 1.00 0.34 C ATOM 157 O ARG A 10 6.450 18.310 1.279 1.00 0.34 O ATOM 158 CB ARG A 10 8.749 20.403 0.097 1.00 0.43 C ATOM 159 CG ARG A 10 8.790 21.730 0.864 1.00 0.55 C ATOM 160 CD ARG A 10 9.988 22.562 0.393 1.00 0.66 C ATOM 161 NE ARG A 10 10.854 22.705 1.603 1.00 0.69 N ATOM 162 CZ ARG A 10 10.728 23.737 2.382 1.00 0.75 C ATOM 163 NH1 ARG A 10 9.847 23.723 3.333 1.00 0.88 N ATOM 164 NH2 ARG A 10 11.484 24.775 2.213 1.00 0.83 N ATOM 0 H ARG A 10 10.651 18.970 0.373 1.00 0.39 H new ATOM 0 HA ARG A 10 8.444 19.576 2.101 1.00 0.39 H new ATOM 0 HB2 ARG A 10 9.645 20.298 -0.515 1.00 0.43 H new ATOM 0 HB3 ARG A 10 7.896 20.390 -0.581 1.00 0.43 H new ATOM 0 HG2 ARG A 10 7.865 22.283 0.703 1.00 0.55 H new ATOM 0 HG3 ARG A 10 8.865 21.540 1.935 1.00 0.55 H new ATOM 0 HD2 ARG A 10 10.520 22.065 -0.418 1.00 0.66 H new ATOM 0 HD3 ARG A 10 9.671 23.535 0.017 1.00 0.66 H new ATOM 0 HE ARG A 10 11.547 21.989 1.818 1.00 0.69 H new ATOM 0 HH11 ARG A 10 9.255 22.903 3.468 1.00 0.88 H new ATOM 0 HH12 ARG A 10 9.746 24.532 3.946 1.00 0.88 H new ATOM 0 HH21 ARG A 10 12.180 24.783 1.467 1.00 0.83 H new ATOM 0 HH22 ARG A 10 11.384 25.584 2.826 1.00 0.83 H new ATOM 178 N SER A 11 7.720 17.493 -0.309 1.00 0.33 N ATOM 179 CA SER A 11 6.658 16.530 -0.758 1.00 0.34 C ATOM 180 C SER A 11 6.493 15.407 0.268 1.00 0.35 C ATOM 181 O SER A 11 5.397 14.936 0.518 1.00 0.36 O ATOM 182 CB SER A 11 7.162 15.957 -2.073 1.00 0.37 C ATOM 183 OG SER A 11 6.092 15.922 -3.015 1.00 0.36 O ATOM 0 H SER A 11 8.590 17.451 -0.840 1.00 0.33 H new ATOM 0 HA SER A 11 5.690 17.019 -0.867 1.00 0.34 H new ATOM 0 HB2 SER A 11 7.980 16.566 -2.458 1.00 0.37 H new ATOM 0 HB3 SER A 11 7.557 14.953 -1.917 1.00 0.37 H new ATOM 0 HG SER A 11 6.415 15.554 -3.864 1.00 0.36 H new ATOM 189 N ALA A 12 7.583 14.987 0.863 1.00 0.37 N ATOM 190 CA ALA A 12 7.531 13.909 1.886 1.00 0.42 C ATOM 191 C ALA A 12 6.861 14.453 3.142 1.00 0.40 C ATOM 192 O ALA A 12 6.080 13.788 3.790 1.00 0.43 O ATOM 193 CB ALA A 12 8.995 13.554 2.154 1.00 0.49 C ATOM 0 H ALA A 12 8.516 15.354 0.677 1.00 0.37 H new ATOM 0 HA ALA A 12 6.963 13.035 1.566 1.00 0.42 H new ATOM 0 HB1 ALA A 12 9.046 12.762 2.901 1.00 0.49 H new ATOM 0 HB2 ALA A 12 9.461 13.212 1.230 1.00 0.49 H new ATOM 0 HB3 ALA A 12 9.522 14.435 2.522 1.00 0.49 H new ATOM 199 N ILE A 13 7.158 15.678 3.461 1.00 0.37 N ATOM 200 CA ILE A 13 6.549 16.332 4.652 1.00 0.38 C ATOM 201 C ILE A 13 5.199 16.958 4.276 1.00 0.32 C ATOM 202 O ILE A 13 4.396 17.279 5.134 1.00 0.34 O ATOM 203 CB ILE A 13 7.539 17.418 5.077 1.00 0.43 C ATOM 204 CG1 ILE A 13 7.290 17.791 6.541 1.00 0.50 C ATOM 205 CG2 ILE A 13 7.336 18.653 4.200 1.00 0.39 C ATOM 206 CD1 ILE A 13 8.542 18.453 7.120 1.00 0.74 C ATOM 0 H ILE A 13 7.808 16.265 2.939 1.00 0.37 H new ATOM 0 HA ILE A 13 6.364 15.620 5.457 1.00 0.38 H new ATOM 0 HB ILE A 13 8.558 17.048 4.964 1.00 0.43 H new ATOM 0 HG12 ILE A 13 6.440 18.469 6.615 1.00 0.50 H new ATOM 0 HG13 ILE A 13 7.038 16.900 7.116 1.00 0.50 H new ATOM 0 HG21 ILE A 13 8.039 19.431 4.498 1.00 0.39 H new ATOM 0 HG22 ILE A 13 7.507 18.390 3.156 1.00 0.39 H new ATOM 0 HG23 ILE A 13 6.317 19.020 4.319 1.00 0.39 H new ATOM 0 HD11 ILE A 13 8.364 18.718 8.162 1.00 0.74 H new ATOM 0 HD12 ILE A 13 9.381 17.760 7.060 1.00 0.74 H new ATOM 0 HD13 ILE A 13 8.774 19.353 6.551 1.00 0.74 H new ATOM 218 N ARG A 14 4.956 17.141 2.995 1.00 0.29 N ATOM 219 CA ARG A 14 3.667 17.750 2.537 1.00 0.26 C ATOM 220 C ARG A 14 2.506 17.135 3.321 1.00 0.25 C ATOM 221 O ARG A 14 1.575 17.811 3.696 1.00 0.27 O ATOM 222 CB ARG A 14 3.602 17.440 1.031 1.00 0.27 C ATOM 223 CG ARG A 14 2.273 16.777 0.655 1.00 0.24 C ATOM 224 CD ARG A 14 2.179 16.679 -0.868 1.00 0.25 C ATOM 225 NE ARG A 14 3.090 15.552 -1.241 1.00 0.22 N ATOM 226 CZ ARG A 14 2.939 14.946 -2.376 1.00 0.24 C ATOM 227 NH1 ARG A 14 1.798 14.397 -2.669 1.00 0.27 N ATOM 228 NH2 ARG A 14 3.925 14.897 -3.220 1.00 0.29 N ATOM 0 H ARG A 14 5.601 16.892 2.245 1.00 0.29 H new ATOM 0 HA ARG A 14 3.603 18.825 2.708 1.00 0.26 H new ATOM 0 HB2 ARG A 14 3.724 18.362 0.462 1.00 0.27 H new ATOM 0 HB3 ARG A 14 4.428 16.784 0.757 1.00 0.27 H new ATOM 0 HG2 ARG A 14 2.208 15.784 1.101 1.00 0.24 H new ATOM 0 HG3 ARG A 14 1.438 17.358 1.047 1.00 0.24 H new ATOM 0 HD2 ARG A 14 1.156 16.482 -1.188 1.00 0.25 H new ATOM 0 HD3 ARG A 14 2.488 17.610 -1.343 1.00 0.25 H new ATOM 0 HE ARG A 14 3.830 15.261 -0.602 1.00 0.22 H new ATOM 0 HH11 ARG A 14 1.024 14.444 -2.006 1.00 0.27 H new ATOM 0 HH12 ARG A 14 1.676 13.919 -3.562 1.00 0.27 H new ATOM 0 HH21 ARG A 14 4.817 15.335 -2.989 1.00 0.29 H new ATOM 0 HH22 ARG A 14 3.808 14.420 -4.114 1.00 0.29 H new ATOM 465 N LEU A 29 -2.727 1.702 -1.959 1.00 0.59 N ATOM 466 CA LEU A 29 -2.095 0.702 -2.858 1.00 0.63 C ATOM 467 C LEU A 29 -1.452 -0.372 -1.976 1.00 0.64 C ATOM 468 O LEU A 29 -1.570 -1.557 -2.228 1.00 0.67 O ATOM 469 CB LEU A 29 -1.069 1.507 -3.684 1.00 0.64 C ATOM 470 CG LEU A 29 0.335 0.904 -3.582 1.00 0.68 C ATOM 471 CD1 LEU A 29 0.386 -0.430 -4.331 1.00 0.73 C ATOM 472 CD2 LEU A 29 1.339 1.869 -4.213 1.00 0.74 C ATOM 0 HA LEU A 29 -2.782 0.188 -3.531 1.00 0.63 H new ATOM 0 HB2 LEU A 29 -1.380 1.531 -4.728 1.00 0.64 H new ATOM 0 HB3 LEU A 29 -1.049 2.539 -3.334 1.00 0.64 H new ATOM 0 HG LEU A 29 0.581 0.738 -2.533 1.00 0.68 H new ATOM 0 HD11 LEU A 29 1.388 -0.853 -4.254 1.00 0.73 H new ATOM 0 HD12 LEU A 29 -0.334 -1.121 -3.893 1.00 0.73 H new ATOM 0 HD13 LEU A 29 0.141 -0.268 -5.381 1.00 0.73 H new ATOM 0 HD21 LEU A 29 2.342 1.447 -4.144 1.00 0.74 H new ATOM 0 HD22 LEU A 29 1.083 2.027 -5.261 1.00 0.74 H new ATOM 0 HD23 LEU A 29 1.309 2.822 -3.684 1.00 0.74 H new ATOM 484 N GLN A 30 -0.794 0.049 -0.920 1.00 0.62 N ATOM 485 CA GLN A 30 -0.161 -0.928 0.011 1.00 0.64 C ATOM 486 C GLN A 30 -1.235 -1.821 0.630 1.00 0.63 C ATOM 487 O GLN A 30 -1.126 -3.033 0.626 1.00 0.66 O ATOM 488 CB GLN A 30 0.528 -0.087 1.088 1.00 0.64 C ATOM 489 CG GLN A 30 1.991 0.137 0.699 1.00 0.66 C ATOM 490 CD GLN A 30 2.562 1.307 1.500 1.00 0.64 C ATOM 491 OE1 GLN A 30 2.898 2.332 0.944 1.00 0.65 O ATOM 492 NE2 GLN A 30 2.687 1.202 2.789 1.00 0.69 N ATOM 0 H GLN A 30 -0.671 1.029 -0.667 1.00 0.62 H new ATOM 0 HA GLN A 30 0.550 -1.579 -0.497 1.00 0.64 H new ATOM 0 HB2 GLN A 30 0.019 0.870 1.198 1.00 0.64 H new ATOM 0 HB3 GLN A 30 0.470 -0.592 2.052 1.00 0.64 H new ATOM 0 HG2 GLN A 30 2.571 -0.766 0.891 1.00 0.66 H new ATOM 0 HG3 GLN A 30 2.066 0.343 -0.369 1.00 0.66 H new ATOM 0 HE21 GLN A 30 2.406 0.342 3.260 1.00 0.69 H new ATOM 0 HE22 GLN A 30 3.066 1.979 3.330 1.00 0.69 H new ATOM 501 N ASN A 31 -2.281 -1.226 1.141 1.00 0.61 N ATOM 502 CA ASN A 31 -3.386 -2.029 1.746 1.00 0.61 C ATOM 503 C ASN A 31 -3.888 -3.043 0.718 1.00 0.61 C ATOM 504 O ASN A 31 -3.956 -4.227 0.978 1.00 0.63 O ATOM 505 CB ASN A 31 -4.488 -1.016 2.095 1.00 0.60 C ATOM 506 CG ASN A 31 -4.400 -0.634 3.574 1.00 0.61 C ATOM 507 OD1 ASN A 31 -4.205 0.518 3.905 1.00 0.62 O ATOM 508 ND2 ASN A 31 -4.544 -1.554 4.484 1.00 0.69 N ATOM 0 H ASN A 31 -2.418 -0.216 1.166 1.00 0.61 H new ATOM 0 HA ASN A 31 -3.068 -2.583 2.629 1.00 0.61 H new ATOM 0 HB2 ASN A 31 -4.385 -0.126 1.474 1.00 0.60 H new ATOM 0 HB3 ASN A 31 -5.467 -1.443 1.879 1.00 0.60 H new ATOM 0 HD21 ASN A 31 -4.493 -1.306 5.472 1.00 0.69 H new ATOM 0 HD22 ASN A 31 -4.708 -2.522 4.209 1.00 0.69 H new ATOM 515 N LEU A 32 -4.205 -2.580 -0.458 1.00 0.61 N ATOM 516 CA LEU A 32 -4.679 -3.492 -1.533 1.00 0.62 C ATOM 517 C LEU A 32 -3.612 -4.544 -1.830 1.00 0.65 C ATOM 518 O LEU A 32 -3.904 -5.712 -1.926 1.00 0.66 O ATOM 519 CB LEU A 32 -4.912 -2.592 -2.750 1.00 0.64 C ATOM 520 CG LEU A 32 -5.633 -3.384 -3.844 1.00 0.69 C ATOM 521 CD1 LEU A 32 -7.128 -3.074 -3.796 1.00 0.86 C ATOM 522 CD2 LEU A 32 -5.075 -2.992 -5.214 1.00 1.04 C ATOM 0 H LEU A 32 -4.155 -1.596 -0.722 1.00 0.61 H new ATOM 0 HA LEU A 32 -5.586 -4.029 -1.254 1.00 0.62 H new ATOM 0 HB2 LEU A 32 -5.506 -1.724 -2.464 1.00 0.64 H new ATOM 0 HB3 LEU A 32 -3.960 -2.218 -3.126 1.00 0.64 H new ATOM 0 HG LEU A 32 -5.477 -4.450 -3.681 1.00 0.69 H new ATOM 0 HD11 LEU A 32 -7.642 -3.638 -4.575 1.00 0.86 H new ATOM 0 HD12 LEU A 32 -7.527 -3.355 -2.821 1.00 0.86 H new ATOM 0 HD13 LEU A 32 -7.284 -2.007 -3.958 1.00 0.86 H new ATOM 0 HD21 LEU A 32 -5.589 -3.557 -5.992 1.00 1.04 H new ATOM 0 HD22 LEU A 32 -5.229 -1.925 -5.378 1.00 1.04 H new ATOM 0 HD23 LEU A 32 -4.008 -3.214 -5.250 1.00 1.04 H new ATOM 534 N PHE A 33 -2.379 -4.140 -1.955 1.00 0.67 N ATOM 535 CA PHE A 33 -1.290 -5.128 -2.232 1.00 0.71 C ATOM 536 C PHE A 33 -1.242 -6.186 -1.119 1.00 0.69 C ATOM 537 O PHE A 33 -1.163 -7.370 -1.384 1.00 0.70 O ATOM 538 CB PHE A 33 0.006 -4.306 -2.257 1.00 0.77 C ATOM 539 CG PHE A 33 0.761 -4.589 -3.534 1.00 1.19 C ATOM 540 CD1 PHE A 33 0.305 -4.064 -4.751 1.00 1.56 C ATOM 541 CD2 PHE A 33 1.917 -5.380 -3.503 1.00 1.73 C ATOM 542 CE1 PHE A 33 1.003 -4.331 -5.934 1.00 2.24 C ATOM 543 CE2 PHE A 33 2.615 -5.646 -4.686 1.00 2.34 C ATOM 544 CZ PHE A 33 2.158 -5.123 -5.902 1.00 2.55 C ATOM 0 H PHE A 33 -2.075 -3.170 -1.878 1.00 0.67 H new ATOM 0 HA PHE A 33 -1.445 -5.661 -3.170 1.00 0.71 H new ATOM 0 HB2 PHE A 33 -0.224 -3.243 -2.187 1.00 0.77 H new ATOM 0 HB3 PHE A 33 0.624 -4.556 -1.394 1.00 0.77 H new ATOM 0 HD1 PHE A 33 -0.585 -3.453 -4.776 1.00 1.56 H new ATOM 0 HD2 PHE A 33 2.269 -5.785 -2.566 1.00 1.73 H new ATOM 0 HE1 PHE A 33 0.651 -3.927 -6.872 1.00 2.24 H new ATOM 0 HE2 PHE A 33 3.507 -6.255 -4.661 1.00 2.34 H new ATOM 0 HZ PHE A 33 2.696 -5.330 -6.815 1.00 2.55 H new ATOM 554 N ILE A 34 -1.296 -5.767 0.120 1.00 0.68 N ATOM 555 CA ILE A 34 -1.261 -6.748 1.253 1.00 0.69 C ATOM 556 C ILE A 34 -2.626 -7.436 1.437 1.00 0.61 C ATOM 557 O ILE A 34 -2.698 -8.630 1.665 1.00 0.61 O ATOM 558 CB ILE A 34 -0.898 -5.916 2.490 1.00 0.74 C ATOM 559 CG1 ILE A 34 0.591 -5.552 2.446 1.00 0.85 C ATOM 560 CG2 ILE A 34 -1.179 -6.725 3.761 1.00 0.79 C ATOM 561 CD1 ILE A 34 0.762 -4.044 2.649 1.00 0.95 C ATOM 0 H ILE A 34 -1.363 -4.788 0.398 1.00 0.68 H new ATOM 0 HA ILE A 34 -0.543 -7.548 1.072 1.00 0.69 H new ATOM 0 HB ILE A 34 -1.500 -5.007 2.496 1.00 0.74 H new ATOM 0 HG12 ILE A 34 1.131 -6.096 3.221 1.00 0.85 H new ATOM 0 HG13 ILE A 34 1.020 -5.850 1.489 1.00 0.85 H new ATOM 0 HG21 ILE A 34 -0.919 -6.129 4.636 1.00 0.79 H new ATOM 0 HG22 ILE A 34 -2.237 -6.986 3.800 1.00 0.79 H new ATOM 0 HG23 ILE A 34 -0.581 -7.636 3.752 1.00 0.79 H new ATOM 0 HD11 ILE A 34 1.822 -3.790 2.617 1.00 0.95 H new ATOM 0 HD12 ILE A 34 0.237 -3.509 1.858 1.00 0.95 H new ATOM 0 HD13 ILE A 34 0.350 -3.758 3.617 1.00 0.95 H new ATOM 573 N ASN A 35 -3.708 -6.697 1.338 1.00 0.55 N ATOM 574 CA ASN A 35 -5.053 -7.308 1.512 1.00 0.51 C ATOM 575 C ASN A 35 -5.358 -8.208 0.331 1.00 0.48 C ATOM 576 O ASN A 35 -5.793 -9.331 0.493 1.00 0.49 O ATOM 577 CB ASN A 35 -6.046 -6.139 1.573 1.00 0.51 C ATOM 578 CG ASN A 35 -6.088 -5.563 2.990 1.00 0.66 C ATOM 579 OD1 ASN A 35 -5.825 -4.397 3.195 1.00 0.69 O ATOM 580 ND2 ASN A 35 -6.416 -6.334 3.984 1.00 0.88 N ATOM 0 H ASN A 35 -3.710 -5.696 1.144 1.00 0.55 H new ATOM 0 HA ASN A 35 -5.112 -7.917 2.414 1.00 0.51 H new ATOM 0 HB2 ASN A 35 -5.752 -5.364 0.865 1.00 0.51 H new ATOM 0 HB3 ASN A 35 -7.039 -6.479 1.280 1.00 0.51 H new ATOM 0 HD21 ASN A 35 -6.451 -5.958 4.931 1.00 0.88 H new ATOM 0 HD22 ASN A 35 -6.638 -7.315 3.817 1.00 0.88 H new ATOM 587 N PHE A 36 -5.123 -7.728 -0.856 1.00 0.50 N ATOM 588 CA PHE A 36 -5.399 -8.569 -2.052 1.00 0.54 C ATOM 589 C PHE A 36 -4.551 -9.845 -2.007 1.00 0.55 C ATOM 590 O PHE A 36 -5.043 -10.941 -2.209 1.00 0.55 O ATOM 591 CB PHE A 36 -5.035 -7.705 -3.265 1.00 0.63 C ATOM 592 CG PHE A 36 -5.373 -8.439 -4.540 1.00 0.78 C ATOM 593 CD1 PHE A 36 -6.711 -8.610 -4.917 1.00 0.87 C ATOM 594 CD2 PHE A 36 -4.349 -8.947 -5.346 1.00 0.94 C ATOM 595 CE1 PHE A 36 -7.023 -9.290 -6.100 1.00 1.06 C ATOM 596 CE2 PHE A 36 -4.660 -9.627 -6.528 1.00 1.11 C ATOM 597 CZ PHE A 36 -5.997 -9.799 -6.906 1.00 1.15 C ATOM 0 H PHE A 36 -4.755 -6.797 -1.050 1.00 0.50 H new ATOM 0 HA PHE A 36 -6.441 -8.885 -2.097 1.00 0.54 H new ATOM 0 HB2 PHE A 36 -5.577 -6.760 -3.225 1.00 0.63 H new ATOM 0 HB3 PHE A 36 -3.972 -7.464 -3.245 1.00 0.63 H new ATOM 0 HD1 PHE A 36 -7.502 -8.217 -4.295 1.00 0.87 H new ATOM 0 HD2 PHE A 36 -3.317 -8.814 -5.055 1.00 0.94 H new ATOM 0 HE1 PHE A 36 -8.055 -9.422 -6.391 1.00 1.06 H new ATOM 0 HE2 PHE A 36 -3.869 -10.019 -7.149 1.00 1.11 H new ATOM 0 HZ PHE A 36 -6.237 -10.324 -7.819 1.00 1.15 H new ATOM 607 N ALA A 37 -3.283 -9.702 -1.731 1.00 0.61 N ATOM 608 CA ALA A 37 -2.377 -10.888 -1.658 1.00 0.67 C ATOM 609 C ALA A 37 -2.818 -11.851 -0.545 1.00 0.59 C ATOM 610 O ALA A 37 -2.946 -13.042 -0.768 1.00 0.59 O ATOM 611 CB ALA A 37 -0.994 -10.308 -1.352 1.00 0.78 C ATOM 0 H ALA A 37 -2.830 -8.806 -1.551 1.00 0.61 H new ATOM 0 HA ALA A 37 -2.388 -11.465 -2.583 1.00 0.67 H new ATOM 0 HB1 ALA A 37 -0.267 -11.117 -1.282 1.00 0.78 H new ATOM 0 HB2 ALA A 37 -0.701 -9.625 -2.150 1.00 0.78 H new ATOM 0 HB3 ALA A 37 -1.027 -9.767 -0.406 1.00 0.78 H new ATOM 617 N LEU A 38 -3.054 -11.353 0.650 1.00 0.57 N ATOM 618 CA LEU A 38 -3.484 -12.263 1.760 1.00 0.56 C ATOM 619 C LEU A 38 -4.875 -12.844 1.460 1.00 0.46 C ATOM 620 O LEU A 38 -5.137 -14.003 1.727 1.00 0.45 O ATOM 621 CB LEU A 38 -3.455 -11.405 3.046 1.00 0.63 C ATOM 622 CG LEU A 38 -4.845 -10.854 3.394 1.00 0.60 C ATOM 623 CD1 LEU A 38 -5.661 -11.925 4.123 1.00 0.64 C ATOM 624 CD2 LEU A 38 -4.685 -9.640 4.311 1.00 0.70 C ATOM 0 H LEU A 38 -2.968 -10.368 0.901 1.00 0.57 H new ATOM 0 HA LEU A 38 -2.826 -13.124 1.875 1.00 0.56 H new ATOM 0 HB2 LEU A 38 -3.084 -12.006 3.876 1.00 0.63 H new ATOM 0 HB3 LEU A 38 -2.758 -10.577 2.915 1.00 0.63 H new ATOM 0 HG LEU A 38 -5.360 -10.568 2.477 1.00 0.60 H new ATOM 0 HD11 LEU A 38 -6.646 -11.528 4.367 1.00 0.64 H new ATOM 0 HD12 LEU A 38 -5.771 -12.799 3.481 1.00 0.64 H new ATOM 0 HD13 LEU A 38 -5.148 -12.212 5.041 1.00 0.64 H new ATOM 0 HD21 LEU A 38 -5.668 -9.242 4.563 1.00 0.70 H new ATOM 0 HD22 LEU A 38 -4.170 -9.939 5.224 1.00 0.70 H new ATOM 0 HD23 LEU A 38 -4.103 -8.873 3.800 1.00 0.70 H new ATOM 636 N ILE A 39 -5.759 -12.073 0.875 1.00 0.42 N ATOM 637 CA ILE A 39 -7.106 -12.622 0.536 1.00 0.39 C ATOM 638 C ILE A 39 -6.936 -13.704 -0.537 1.00 0.36 C ATOM 639 O ILE A 39 -7.511 -14.772 -0.450 1.00 0.36 O ATOM 640 CB ILE A 39 -7.914 -11.431 0.004 1.00 0.44 C ATOM 641 CG1 ILE A 39 -8.342 -10.536 1.175 1.00 0.50 C ATOM 642 CG2 ILE A 39 -9.159 -11.934 -0.736 1.00 0.52 C ATOM 643 CD1 ILE A 39 -9.360 -11.270 2.056 1.00 0.59 C ATOM 0 H ILE A 39 -5.607 -11.097 0.620 1.00 0.42 H new ATOM 0 HA ILE A 39 -7.611 -13.077 1.388 1.00 0.39 H new ATOM 0 HB ILE A 39 -7.294 -10.858 -0.685 1.00 0.44 H new ATOM 0 HG12 ILE A 39 -7.470 -10.258 1.768 1.00 0.50 H new ATOM 0 HG13 ILE A 39 -8.778 -9.612 0.796 1.00 0.50 H new ATOM 0 HG21 ILE A 39 -9.728 -11.083 -1.111 1.00 0.52 H new ATOM 0 HG22 ILE A 39 -8.856 -12.564 -1.572 1.00 0.52 H new ATOM 0 HG23 ILE A 39 -9.780 -12.513 -0.052 1.00 0.52 H new ATOM 0 HD11 ILE A 39 -9.657 -10.626 2.884 1.00 0.59 H new ATOM 0 HD12 ILE A 39 -10.238 -11.525 1.462 1.00 0.59 H new ATOM 0 HD13 ILE A 39 -8.910 -12.182 2.449 1.00 0.59 H new ATOM 655 N LEU A 40 -6.124 -13.440 -1.534 1.00 0.41 N ATOM 656 CA LEU A 40 -5.890 -14.456 -2.603 1.00 0.45 C ATOM 657 C LEU A 40 -5.234 -15.708 -2.007 1.00 0.40 C ATOM 658 O LEU A 40 -5.678 -16.816 -2.249 1.00 0.37 O ATOM 659 CB LEU A 40 -4.955 -13.784 -3.616 1.00 0.60 C ATOM 660 CG LEU A 40 -5.616 -13.779 -4.996 1.00 0.92 C ATOM 661 CD1 LEU A 40 -6.725 -12.726 -5.027 1.00 1.08 C ATOM 662 CD2 LEU A 40 -4.571 -13.445 -6.061 1.00 1.27 C ATOM 0 H LEU A 40 -5.615 -12.564 -1.651 1.00 0.41 H new ATOM 0 HA LEU A 40 -6.821 -14.776 -3.072 1.00 0.45 H new ATOM 0 HB2 LEU A 40 -4.735 -12.763 -3.303 1.00 0.60 H new ATOM 0 HB3 LEU A 40 -4.005 -14.316 -3.658 1.00 0.60 H new ATOM 0 HG LEU A 40 -6.041 -14.762 -5.197 1.00 0.92 H new ATOM 0 HD11 LEU A 40 -7.196 -12.722 -6.010 1.00 1.08 H new ATOM 0 HD12 LEU A 40 -7.471 -12.961 -4.268 1.00 1.08 H new ATOM 0 HD13 LEU A 40 -6.299 -11.743 -4.825 1.00 1.08 H new ATOM 0 HD21 LEU A 40 -5.042 -13.441 -7.044 1.00 1.27 H new ATOM 0 HD22 LEU A 40 -4.146 -12.462 -5.858 1.00 1.27 H new ATOM 0 HD23 LEU A 40 -3.779 -14.193 -6.041 1.00 1.27 H new ATOM 674 N ILE A 41 -4.191 -15.549 -1.220 1.00 0.43 N ATOM 675 CA ILE A 41 -3.532 -16.752 -0.617 1.00 0.45 C ATOM 676 C ILE A 41 -4.505 -17.464 0.339 1.00 0.35 C ATOM 677 O ILE A 41 -4.572 -18.677 0.365 1.00 0.35 O ATOM 678 CB ILE A 41 -2.274 -16.232 0.108 1.00 0.61 C ATOM 679 CG1 ILE A 41 -1.247 -17.363 0.208 1.00 0.72 C ATOM 680 CG2 ILE A 41 -2.612 -15.744 1.518 1.00 0.63 C ATOM 681 CD1 ILE A 41 -0.323 -17.329 -1.012 1.00 1.17 C ATOM 0 H ILE A 41 -3.774 -14.651 -0.973 1.00 0.43 H new ATOM 0 HA ILE A 41 -3.252 -17.491 -1.368 1.00 0.45 H new ATOM 0 HB ILE A 41 -1.870 -15.396 -0.463 1.00 0.61 H new ATOM 0 HG12 ILE A 41 -0.663 -17.257 1.122 1.00 0.72 H new ATOM 0 HG13 ILE A 41 -1.756 -18.325 0.265 1.00 0.72 H new ATOM 0 HG21 ILE A 41 -1.706 -15.383 2.005 1.00 0.63 H new ATOM 0 HG22 ILE A 41 -3.339 -14.934 1.458 1.00 0.63 H new ATOM 0 HG23 ILE A 41 -3.032 -16.567 2.097 1.00 0.63 H new ATOM 0 HD11 ILE A 41 0.407 -18.135 -0.938 1.00 1.17 H new ATOM 0 HD12 ILE A 41 -0.914 -17.456 -1.919 1.00 1.17 H new ATOM 0 HD13 ILE A 41 0.196 -16.371 -1.048 1.00 1.17 H new ATOM 693 N PHE A 42 -5.280 -16.726 1.100 1.00 0.33 N ATOM 694 CA PHE A 42 -6.264 -17.372 2.025 1.00 0.36 C ATOM 695 C PHE A 42 -7.338 -18.113 1.210 1.00 0.29 C ATOM 696 O PHE A 42 -7.799 -19.175 1.588 1.00 0.35 O ATOM 697 CB PHE A 42 -6.886 -16.216 2.817 1.00 0.45 C ATOM 698 CG PHE A 42 -7.747 -16.761 3.933 1.00 0.78 C ATOM 699 CD1 PHE A 42 -7.165 -17.106 5.160 1.00 1.18 C ATOM 700 CD2 PHE A 42 -9.127 -16.921 3.744 1.00 1.14 C ATOM 701 CE1 PHE A 42 -7.962 -17.609 6.196 1.00 1.57 C ATOM 702 CE2 PHE A 42 -9.921 -17.424 4.781 1.00 1.54 C ATOM 703 CZ PHE A 42 -9.339 -17.768 6.007 1.00 1.66 C ATOM 0 H PHE A 42 -5.273 -15.706 1.120 1.00 0.33 H new ATOM 0 HA PHE A 42 -5.798 -18.106 2.683 1.00 0.36 H new ATOM 0 HB2 PHE A 42 -6.101 -15.582 3.228 1.00 0.45 H new ATOM 0 HB3 PHE A 42 -7.486 -15.592 2.155 1.00 0.45 H new ATOM 0 HD1 PHE A 42 -6.102 -16.984 5.307 1.00 1.18 H new ATOM 0 HD2 PHE A 42 -9.577 -16.656 2.799 1.00 1.14 H new ATOM 0 HE1 PHE A 42 -7.513 -17.874 7.142 1.00 1.57 H new ATOM 0 HE2 PHE A 42 -10.984 -17.547 4.635 1.00 1.54 H new ATOM 0 HZ PHE A 42 -9.953 -18.156 6.806 1.00 1.66 H new ATOM 713 N LEU A 43 -7.714 -17.567 0.079 1.00 0.26 N ATOM 714 CA LEU A 43 -8.733 -18.230 -0.785 1.00 0.35 C ATOM 715 C LEU A 43 -8.064 -19.403 -1.500 1.00 0.31 C ATOM 716 O LEU A 43 -8.583 -20.505 -1.524 1.00 0.37 O ATOM 717 CB LEU A 43 -9.230 -17.127 -1.750 1.00 0.46 C ATOM 718 CG LEU A 43 -8.912 -17.458 -3.217 1.00 0.55 C ATOM 719 CD1 LEU A 43 -9.857 -18.550 -3.721 1.00 0.66 C ATOM 720 CD2 LEU A 43 -9.104 -16.201 -4.065 1.00 0.68 C ATOM 0 H LEU A 43 -7.354 -16.684 -0.283 1.00 0.26 H new ATOM 0 HA LEU A 43 -9.582 -18.644 -0.241 1.00 0.35 H new ATOM 0 HB2 LEU A 43 -10.306 -17.000 -1.632 1.00 0.46 H new ATOM 0 HB3 LEU A 43 -8.766 -16.177 -1.484 1.00 0.46 H new ATOM 0 HG LEU A 43 -7.883 -17.809 -3.293 1.00 0.55 H new ATOM 0 HD11 LEU A 43 -9.626 -18.779 -4.761 1.00 0.66 H new ATOM 0 HD12 LEU A 43 -9.732 -19.447 -3.115 1.00 0.66 H new ATOM 0 HD13 LEU A 43 -10.887 -18.202 -3.646 1.00 0.66 H new ATOM 0 HD21 LEU A 43 -8.880 -16.428 -5.107 1.00 0.68 H new ATOM 0 HD22 LEU A 43 -10.136 -15.860 -3.981 1.00 0.68 H new ATOM 0 HD23 LEU A 43 -8.433 -15.418 -3.712 1.00 0.68 H new ATOM 732 N LEU A 44 -6.888 -19.189 -2.034 1.00 0.29 N ATOM 733 CA LEU A 44 -6.162 -20.304 -2.690 1.00 0.36 C ATOM 734 C LEU A 44 -5.895 -21.385 -1.636 1.00 0.28 C ATOM 735 O LEU A 44 -5.911 -22.566 -1.925 1.00 0.34 O ATOM 736 CB LEU A 44 -4.852 -19.694 -3.202 1.00 0.47 C ATOM 737 CG LEU A 44 -5.117 -18.912 -4.491 1.00 0.61 C ATOM 738 CD1 LEU A 44 -3.950 -17.963 -4.764 1.00 0.72 C ATOM 739 CD2 LEU A 44 -5.254 -19.889 -5.660 1.00 0.75 C ATOM 0 H LEU A 44 -6.405 -18.291 -2.041 1.00 0.29 H new ATOM 0 HA LEU A 44 -6.717 -20.761 -3.509 1.00 0.36 H new ATOM 0 HB2 LEU A 44 -4.427 -19.034 -2.446 1.00 0.47 H new ATOM 0 HB3 LEU A 44 -4.121 -20.481 -3.386 1.00 0.47 H new ATOM 0 HG LEU A 44 -6.037 -18.338 -4.382 1.00 0.61 H new ATOM 0 HD11 LEU A 44 -4.140 -17.407 -5.682 1.00 0.72 H new ATOM 0 HD12 LEU A 44 -3.846 -17.266 -3.933 1.00 0.72 H new ATOM 0 HD13 LEU A 44 -3.031 -18.539 -4.872 1.00 0.72 H new ATOM 0 HD21 LEU A 44 -5.443 -19.333 -6.578 1.00 0.75 H new ATOM 0 HD22 LEU A 44 -4.333 -20.462 -5.765 1.00 0.75 H new ATOM 0 HD23 LEU A 44 -6.084 -20.569 -5.470 1.00 0.75 H new ATOM 751 N LEU A 45 -5.671 -20.978 -0.403 1.00 0.25 N ATOM 752 CA LEU A 45 -5.423 -21.975 0.681 1.00 0.34 C ATOM 753 C LEU A 45 -6.722 -22.686 1.059 1.00 0.34 C ATOM 754 O LEU A 45 -6.775 -23.901 1.134 1.00 0.40 O ATOM 755 CB LEU A 45 -4.884 -21.167 1.866 1.00 0.45 C ATOM 756 CG LEU A 45 -4.378 -22.125 2.948 1.00 0.65 C ATOM 757 CD1 LEU A 45 -2.876 -21.930 3.139 1.00 0.88 C ATOM 758 CD2 LEU A 45 -5.098 -21.831 4.265 1.00 0.83 C ATOM 0 H LEU A 45 -5.650 -20.002 -0.107 1.00 0.25 H new ATOM 0 HA LEU A 45 -4.720 -22.747 0.369 1.00 0.34 H new ATOM 0 HB2 LEU A 45 -4.076 -20.513 1.537 1.00 0.45 H new ATOM 0 HB3 LEU A 45 -5.668 -20.526 2.270 1.00 0.45 H new ATOM 0 HG LEU A 45 -4.577 -23.153 2.644 1.00 0.65 H new ATOM 0 HD11 LEU A 45 -2.516 -22.612 3.909 1.00 0.88 H new ATOM 0 HD12 LEU A 45 -2.360 -22.137 2.201 1.00 0.88 H new ATOM 0 HD13 LEU A 45 -2.678 -20.902 3.443 1.00 0.88 H new ATOM 0 HD21 LEU A 45 -4.739 -22.512 5.036 1.00 0.83 H new ATOM 0 HD22 LEU A 45 -4.898 -20.803 4.567 1.00 0.83 H new ATOM 0 HD23 LEU A 45 -6.171 -21.968 4.131 1.00 0.83 H new ATOM 770 N ILE A 46 -7.776 -21.944 1.275 1.00 0.36 N ATOM 771 CA ILE A 46 -9.079 -22.586 1.625 1.00 0.50 C ATOM 772 C ILE A 46 -9.513 -23.488 0.462 1.00 0.50 C ATOM 773 O ILE A 46 -9.989 -24.590 0.666 1.00 0.60 O ATOM 774 CB ILE A 46 -10.067 -21.429 1.878 1.00 0.59 C ATOM 775 CG1 ILE A 46 -11.065 -21.846 2.959 1.00 0.76 C ATOM 776 CG2 ILE A 46 -10.836 -21.070 0.603 1.00 0.62 C ATOM 777 CD1 ILE A 46 -11.344 -20.660 3.885 1.00 1.08 C ATOM 0 H ILE A 46 -7.792 -20.925 1.225 1.00 0.36 H new ATOM 0 HA ILE A 46 -9.024 -23.219 2.511 1.00 0.50 H new ATOM 0 HB ILE A 46 -9.498 -20.556 2.199 1.00 0.59 H new ATOM 0 HG12 ILE A 46 -11.993 -22.188 2.500 1.00 0.76 H new ATOM 0 HG13 ILE A 46 -10.666 -22.683 3.533 1.00 0.76 H new ATOM 0 HG21 ILE A 46 -11.525 -20.251 0.812 1.00 0.62 H new ATOM 0 HG22 ILE A 46 -10.133 -20.764 -0.172 1.00 0.62 H new ATOM 0 HG23 ILE A 46 -11.398 -21.939 0.260 1.00 0.62 H new ATOM 0 HD11 ILE A 46 -12.055 -20.959 4.655 1.00 1.08 H new ATOM 0 HD12 ILE A 46 -10.414 -20.339 4.355 1.00 1.08 H new ATOM 0 HD13 ILE A 46 -11.761 -19.836 3.306 1.00 1.08 H new ATOM 789 N ALA A 47 -9.311 -23.042 -0.759 1.00 0.45 N ATOM 790 CA ALA A 47 -9.669 -23.885 -1.934 1.00 0.55 C ATOM 791 C ALA A 47 -8.877 -25.197 -1.871 1.00 0.52 C ATOM 792 O ALA A 47 -9.426 -26.270 -2.040 1.00 0.61 O ATOM 793 CB ALA A 47 -9.266 -23.059 -3.160 1.00 0.57 C ATOM 0 H ALA A 47 -8.914 -22.130 -0.986 1.00 0.45 H new ATOM 0 HA ALA A 47 -10.727 -24.144 -1.965 1.00 0.55 H new ATOM 0 HB1 ALA A 47 -9.500 -23.616 -4.067 1.00 0.57 H new ATOM 0 HB2 ALA A 47 -9.815 -22.117 -3.161 1.00 0.57 H new ATOM 0 HB3 ALA A 47 -8.196 -22.855 -3.125 1.00 0.57 H new ATOM 799 N ILE A 48 -7.593 -25.118 -1.595 1.00 0.42 N ATOM 800 CA ILE A 48 -6.770 -26.361 -1.490 1.00 0.46 C ATOM 801 C ILE A 48 -7.318 -27.235 -0.355 1.00 0.50 C ATOM 802 O ILE A 48 -7.503 -28.424 -0.516 1.00 0.58 O ATOM 803 CB ILE A 48 -5.343 -25.883 -1.176 1.00 0.46 C ATOM 804 CG1 ILE A 48 -4.709 -25.291 -2.438 1.00 0.53 C ATOM 805 CG2 ILE A 48 -4.493 -27.063 -0.700 1.00 0.57 C ATOM 806 CD1 ILE A 48 -3.481 -24.461 -2.052 1.00 0.60 C ATOM 0 H ILE A 48 -7.085 -24.248 -1.439 1.00 0.42 H new ATOM 0 HA ILE A 48 -6.791 -26.958 -2.401 1.00 0.46 H new ATOM 0 HB ILE A 48 -5.388 -25.125 -0.394 1.00 0.46 H new ATOM 0 HG12 ILE A 48 -4.421 -26.089 -3.122 1.00 0.53 H new ATOM 0 HG13 ILE A 48 -5.432 -24.667 -2.963 1.00 0.53 H new ATOM 0 HG21 ILE A 48 -3.483 -26.718 -0.479 1.00 0.57 H new ATOM 0 HG22 ILE A 48 -4.935 -27.491 0.200 1.00 0.57 H new ATOM 0 HG23 ILE A 48 -4.454 -27.822 -1.481 1.00 0.57 H new ATOM 0 HD11 ILE A 48 -3.030 -24.040 -2.950 1.00 0.60 H new ATOM 0 HD12 ILE A 48 -3.783 -23.654 -1.385 1.00 0.60 H new ATOM 0 HD13 ILE A 48 -2.756 -25.098 -1.546 1.00 0.60 H new ATOM 818 N ILE A 49 -7.599 -26.645 0.783 1.00 0.52 N ATOM 819 CA ILE A 49 -8.160 -27.434 1.925 1.00 0.65 C ATOM 820 C ILE A 49 -9.476 -28.089 1.501 1.00 0.73 C ATOM 821 O ILE A 49 -9.670 -29.275 1.671 1.00 0.81 O ATOM 822 CB ILE A 49 -8.402 -26.419 3.043 1.00 0.72 C ATOM 823 CG1 ILE A 49 -7.063 -25.857 3.535 1.00 0.72 C ATOM 824 CG2 ILE A 49 -9.120 -27.099 4.214 1.00 0.90 C ATOM 825 CD1 ILE A 49 -7.308 -24.590 4.357 1.00 0.80 C ATOM 0 H ILE A 49 -7.464 -25.651 0.970 1.00 0.52 H new ATOM 0 HA ILE A 49 -7.488 -28.230 2.247 1.00 0.65 H new ATOM 0 HB ILE A 49 -9.019 -25.608 2.656 1.00 0.72 H new ATOM 0 HG12 ILE A 49 -6.546 -26.601 4.141 1.00 0.72 H new ATOM 0 HG13 ILE A 49 -6.418 -25.632 2.686 1.00 0.72 H new ATOM 0 HG21 ILE A 49 -9.290 -26.372 5.008 1.00 0.90 H new ATOM 0 HG22 ILE A 49 -10.077 -27.495 3.874 1.00 0.90 H new ATOM 0 HG23 ILE A 49 -8.504 -27.914 4.594 1.00 0.90 H new ATOM 0 HD11 ILE A 49 -6.355 -24.192 4.706 1.00 0.80 H new ATOM 0 HD12 ILE A 49 -7.807 -23.845 3.737 1.00 0.80 H new ATOM 0 HD13 ILE A 49 -7.937 -24.829 5.215 1.00 0.80 H new