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= -0.326 K(o=0.63,f=-0.25) USER MOD Set 1.2: A 35 ASN : amide:sc= 0.955 K(o=0.63,f=-0.19) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 70:sc= 0.967 USER MOD Single : A 11 SER OG : rot 113:sc= 0.992 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 11.423 3.103 1.226 1.00 0.51 N ATOM 46 CA LYS A 4 10.552 3.642 2.323 1.00 0.49 C ATOM 47 C LYS A 4 10.933 5.085 2.658 1.00 0.46 C ATOM 48 O LYS A 4 10.081 5.942 2.796 1.00 0.44 O ATOM 49 CB LYS A 4 10.803 2.726 3.528 1.00 0.55 C ATOM 50 CG LYS A 4 9.630 1.756 3.693 1.00 0.78 C ATOM 51 CD LYS A 4 9.831 0.541 2.780 1.00 1.28 C ATOM 52 CE LYS A 4 8.795 -0.534 3.124 1.00 1.13 C ATOM 53 NZ LYS A 4 9.092 -1.666 2.194 1.00 1.54 N ATOM 0 HA LYS A 4 9.501 3.655 2.034 1.00 0.49 H new ATOM 0 HB2 LYS A 4 11.730 2.170 3.387 1.00 0.55 H new ATOM 0 HB3 LYS A 4 10.923 3.323 4.432 1.00 0.55 H new ATOM 0 HG2 LYS A 4 9.555 1.434 4.732 1.00 0.78 H new ATOM 0 HG3 LYS A 4 8.694 2.257 3.447 1.00 0.78 H new ATOM 0 HD2 LYS A 4 9.731 0.837 1.736 1.00 1.28 H new ATOM 0 HD3 LYS A 4 10.838 0.143 2.903 1.00 1.28 H new ATOM 0 HE2 LYS A 4 8.880 -0.845 4.165 1.00 1.13 H new ATOM 0 HE3 LYS A 4 7.780 -0.163 2.984 1.00 1.13 H new ATOM 0 HZ1 LYS A 4 8.423 -2.443 2.368 1.00 1.54 H new ATOM 0 HZ2 LYS A 4 8.997 -1.341 1.211 1.00 1.54 H new ATOM 0 HZ3 LYS A 4 10.063 -2.002 2.355 1.00 1.54 H new ATOM 67 N VAL A 5 12.205 5.350 2.777 1.00 0.48 N ATOM 68 CA VAL A 5 12.670 6.741 3.097 1.00 0.49 C ATOM 69 C VAL A 5 12.101 7.737 2.083 1.00 0.45 C ATOM 70 O VAL A 5 11.580 8.781 2.439 1.00 0.45 O ATOM 71 CB VAL A 5 14.207 6.704 3.028 1.00 0.55 C ATOM 72 CG1 VAL A 5 14.681 6.158 1.673 1.00 0.56 C ATOM 73 CG2 VAL A 5 14.745 8.122 3.209 1.00 0.60 C ATOM 0 H VAL A 5 12.951 4.663 2.667 1.00 0.48 H new ATOM 0 HA VAL A 5 12.330 7.062 4.082 1.00 0.49 H new ATOM 0 HB VAL A 5 14.578 6.049 3.817 1.00 0.55 H new ATOM 0 HG11 VAL A 5 15.771 6.142 1.648 1.00 0.56 H new ATOM 0 HG12 VAL A 5 14.300 5.146 1.535 1.00 0.56 H new ATOM 0 HG13 VAL A 5 14.310 6.798 0.873 1.00 0.56 H new ATOM 0 HG21 VAL A 5 15.834 8.107 3.162 1.00 0.60 H new ATOM 0 HG22 VAL A 5 14.356 8.762 2.417 1.00 0.60 H new ATOM 0 HG23 VAL A 5 14.429 8.510 4.177 1.00 0.60 H new ATOM 83 N GLN A 6 12.178 7.406 0.829 1.00 0.45 N ATOM 84 CA GLN A 6 11.630 8.295 -0.227 1.00 0.43 C ATOM 85 C GLN A 6 10.105 8.173 -0.239 1.00 0.39 C ATOM 86 O GLN A 6 9.393 9.133 -0.466 1.00 0.39 O ATOM 87 CB GLN A 6 12.240 7.766 -1.528 1.00 0.48 C ATOM 88 CG GLN A 6 11.722 8.575 -2.723 1.00 0.49 C ATOM 89 CD GLN A 6 12.681 8.422 -3.908 1.00 0.55 C ATOM 90 OE1 GLN A 6 12.928 9.364 -4.629 1.00 0.62 O ATOM 91 NE2 GLN A 6 13.242 7.267 -4.143 1.00 0.59 N ATOM 0 H GLN A 6 12.603 6.545 0.485 1.00 0.45 H new ATOM 0 HA GLN A 6 11.866 9.348 -0.076 1.00 0.43 H new ATOM 0 HB2 GLN A 6 13.327 7.829 -1.481 1.00 0.48 H new ATOM 0 HB3 GLN A 6 11.987 6.713 -1.655 1.00 0.48 H new ATOM 0 HG2 GLN A 6 10.726 8.231 -3.003 1.00 0.49 H new ATOM 0 HG3 GLN A 6 11.631 9.626 -2.450 1.00 0.49 H new ATOM 0 HE21 GLN A 6 13.039 6.469 -3.540 1.00 0.59 H new ATOM 0 HE22 GLN A 6 13.883 7.162 -4.929 1.00 0.59 H new ATOM 100 N TYR A 7 9.615 6.992 0.026 1.00 0.39 N ATOM 101 CA TYR A 7 8.138 6.761 0.054 1.00 0.38 C ATOM 102 C TYR A 7 7.489 7.617 1.145 1.00 0.36 C ATOM 103 O TYR A 7 6.563 8.367 0.889 1.00 0.35 O ATOM 104 CB TYR A 7 7.968 5.270 0.374 1.00 0.42 C ATOM 105 CG TYR A 7 7.239 4.584 -0.754 1.00 0.49 C ATOM 106 CD1 TYR A 7 5.840 4.621 -0.806 1.00 0.57 C ATOM 107 CD2 TYR A 7 7.959 3.906 -1.744 1.00 0.64 C ATOM 108 CE1 TYR A 7 5.163 3.982 -1.852 1.00 0.71 C ATOM 109 CE2 TYR A 7 7.280 3.267 -2.789 1.00 0.77 C ATOM 110 CZ TYR A 7 5.881 3.306 -2.841 1.00 0.78 C ATOM 111 OH TYR A 7 5.211 2.678 -3.869 1.00 0.96 O ATOM 0 H TYR A 7 10.180 6.167 0.227 1.00 0.39 H new ATOM 0 HA TYR A 7 7.664 7.031 -0.890 1.00 0.38 H new ATOM 0 HB2 TYR A 7 8.944 4.807 0.523 1.00 0.42 H new ATOM 0 HB3 TYR A 7 7.413 5.150 1.304 1.00 0.42 H new ATOM 0 HD1 TYR A 7 5.284 5.142 -0.040 1.00 0.57 H new ATOM 0 HD2 TYR A 7 9.038 3.876 -1.702 1.00 0.64 H new ATOM 0 HE1 TYR A 7 4.084 4.012 -1.894 1.00 0.71 H new ATOM 0 HE2 TYR A 7 7.835 2.745 -3.554 1.00 0.77 H new ATOM 0 HH TYR A 7 5.858 2.256 -4.472 1.00 0.96 H new ATOM 121 N LEU A 8 7.965 7.508 2.362 1.00 0.37 N ATOM 122 CA LEU A 8 7.374 8.316 3.472 1.00 0.38 C ATOM 123 C LEU A 8 7.647 9.813 3.254 1.00 0.37 C ATOM 124 O LEU A 8 6.820 10.646 3.568 1.00 0.38 O ATOM 125 CB LEU A 8 8.035 7.790 4.758 1.00 0.43 C ATOM 126 CG LEU A 8 9.526 8.148 4.801 1.00 0.45 C ATOM 127 CD1 LEU A 8 9.716 9.502 5.486 1.00 0.52 C ATOM 128 CD2 LEU A 8 10.278 7.079 5.596 1.00 0.51 C ATOM 0 H LEU A 8 8.735 6.896 2.633 1.00 0.37 H new ATOM 0 HA LEU A 8 6.290 8.217 3.525 1.00 0.38 H new ATOM 0 HB2 LEU A 8 7.532 8.212 5.628 1.00 0.43 H new ATOM 0 HB3 LEU A 8 7.916 6.708 4.815 1.00 0.43 H new ATOM 0 HG LEU A 8 9.912 8.199 3.783 1.00 0.45 H new ATOM 0 HD11 LEU A 8 10.777 9.750 5.513 1.00 0.52 H new ATOM 0 HD12 LEU A 8 9.178 10.270 4.930 1.00 0.52 H new ATOM 0 HD13 LEU A 8 9.329 9.452 6.504 1.00 0.52 H new ATOM 0 HD21 LEU A 8 11.338 7.329 5.629 1.00 0.51 H new ATOM 0 HD22 LEU A 8 9.883 7.036 6.611 1.00 0.51 H new ATOM 0 HD23 LEU A 8 10.149 6.110 5.115 1.00 0.51 H new ATOM 140 N THR A 9 8.784 10.162 2.698 1.00 0.36 N ATOM 141 CA THR A 9 9.085 11.610 2.448 1.00 0.37 C ATOM 142 C THR A 9 8.118 12.165 1.397 1.00 0.33 C ATOM 143 O THR A 9 7.423 13.136 1.634 1.00 0.34 O ATOM 144 CB THR A 9 10.530 11.652 1.933 1.00 0.40 C ATOM 145 OG1 THR A 9 11.402 11.147 2.933 1.00 0.44 O ATOM 146 CG2 THR A 9 10.921 13.093 1.611 1.00 0.44 C ATOM 0 H THR A 9 9.513 9.511 2.408 1.00 0.36 H new ATOM 0 HA THR A 9 8.970 12.216 3.347 1.00 0.37 H new ATOM 0 HB THR A 9 10.608 11.043 1.032 1.00 0.40 H new ATOM 0 HG1 THR A 9 11.260 10.183 3.034 1.00 0.44 H new ATOM 0 HG21 THR A 9 11.948 13.118 1.246 1.00 0.44 H new ATOM 0 HG22 THR A 9 10.254 13.489 0.846 1.00 0.44 H new ATOM 0 HG23 THR A 9 10.841 13.702 2.512 1.00 0.44 H new ATOM 154 N ARG A 10 8.056 11.545 0.243 1.00 0.30 N ATOM 155 CA ARG A 10 7.119 12.023 -0.828 1.00 0.28 C ATOM 156 C ARG A 10 5.675 12.012 -0.320 1.00 0.27 C ATOM 157 O ARG A 10 4.882 12.875 -0.637 1.00 0.26 O ATOM 158 CB ARG A 10 7.282 11.023 -1.972 1.00 0.30 C ATOM 159 CG ARG A 10 7.941 11.713 -3.168 1.00 0.33 C ATOM 160 CD ARG A 10 6.876 12.446 -3.985 1.00 0.35 C ATOM 161 NE ARG A 10 7.598 13.591 -4.612 1.00 0.40 N ATOM 162 CZ ARG A 10 7.010 14.738 -4.750 1.00 0.40 C ATOM 163 NH1 ARG A 10 6.087 14.891 -5.645 1.00 0.51 N ATOM 164 NH2 ARG A 10 7.347 15.730 -3.997 1.00 0.43 N ATOM 0 H ARG A 10 8.613 10.728 -0.006 1.00 0.30 H new ATOM 0 HA ARG A 10 7.340 13.044 -1.137 1.00 0.28 H new ATOM 0 HB2 ARG A 10 7.890 10.179 -1.646 1.00 0.30 H new ATOM 0 HB3 ARG A 10 6.310 10.624 -2.260 1.00 0.30 H new ATOM 0 HG2 ARG A 10 8.698 12.417 -2.823 1.00 0.33 H new ATOM 0 HG3 ARG A 10 8.450 10.977 -3.791 1.00 0.33 H new ATOM 0 HD2 ARG A 10 6.438 11.793 -4.740 1.00 0.35 H new ATOM 0 HD3 ARG A 10 6.060 12.792 -3.351 1.00 0.35 H new ATOM 0 HE ARG A 10 8.559 13.471 -4.934 1.00 0.40 H new ATOM 0 HH11 ARG A 10 5.822 14.108 -6.243 1.00 0.51 H new ATOM 0 HH12 ARG A 10 5.625 15.794 -5.752 1.00 0.51 H new ATOM 0 HH21 ARG A 10 8.076 15.612 -3.293 1.00 0.43 H new ATOM 0 HH22 ARG A 10 6.885 16.633 -4.105 1.00 0.43 H new ATOM 178 N SER A 11 5.344 11.041 0.474 1.00 0.27 N ATOM 179 CA SER A 11 3.964 10.946 1.038 1.00 0.28 C ATOM 180 C SER A 11 3.751 12.038 2.087 1.00 0.28 C ATOM 181 O SER A 11 2.687 12.619 2.191 1.00 0.28 O ATOM 182 CB SER A 11 3.913 9.576 1.700 1.00 0.31 C ATOM 183 OG SER A 11 4.162 8.569 0.725 1.00 0.32 O ATOM 0 H SER A 11 5.976 10.295 0.764 1.00 0.27 H new ATOM 0 HA SER A 11 3.194 11.071 0.276 1.00 0.28 H new ATOM 0 HB2 SER A 11 4.655 9.517 2.497 1.00 0.31 H new ATOM 0 HB3 SER A 11 2.938 9.419 2.160 1.00 0.31 H new ATOM 0 HG SER A 11 5.021 8.137 0.913 1.00 0.32 H new ATOM 189 N ALA A 12 4.769 12.319 2.857 1.00 0.31 N ATOM 190 CA ALA A 12 4.671 13.369 3.903 1.00 0.34 C ATOM 191 C ALA A 12 4.586 14.735 3.239 1.00 0.33 C ATOM 192 O ALA A 12 3.909 15.630 3.701 1.00 0.35 O ATOM 193 CB ALA A 12 5.965 13.241 4.698 1.00 0.39 C ATOM 0 H ALA A 12 5.676 11.856 2.801 1.00 0.31 H new ATOM 0 HA ALA A 12 3.791 13.259 4.537 1.00 0.34 H new ATOM 0 HB1 ALA A 12 5.977 13.983 5.496 1.00 0.39 H new ATOM 0 HB2 ALA A 12 6.029 12.243 5.130 1.00 0.39 H new ATOM 0 HB3 ALA A 12 6.816 13.405 4.037 1.00 0.39 H new ATOM 199 N ILE A 13 5.274 14.882 2.147 1.00 0.31 N ATOM 200 CA ILE A 13 5.259 16.166 1.407 1.00 0.31 C ATOM 201 C ILE A 13 4.122 16.180 0.374 1.00 0.27 C ATOM 202 O ILE A 13 3.743 17.233 -0.106 1.00 0.28 O ATOM 203 CB ILE A 13 6.621 16.248 0.714 1.00 0.34 C ATOM 204 CG1 ILE A 13 6.926 17.704 0.355 1.00 0.38 C ATOM 205 CG2 ILE A 13 6.588 15.407 -0.561 1.00 0.30 C ATOM 206 CD1 ILE A 13 8.379 17.826 -0.113 1.00 0.51 C ATOM 0 H ILE A 13 5.855 14.155 1.730 1.00 0.31 H new ATOM 0 HA ILE A 13 5.090 17.016 2.069 1.00 0.31 H new ATOM 0 HB ILE A 13 7.394 15.871 1.383 1.00 0.34 H new ATOM 0 HG12 ILE A 13 6.251 18.044 -0.430 1.00 0.38 H new ATOM 0 HG13 ILE A 13 6.757 18.345 1.220 1.00 0.38 H new ATOM 0 HG21 ILE A 13 7.556 15.462 -1.058 1.00 0.30 H new ATOM 0 HG22 ILE A 13 6.369 14.370 -0.307 1.00 0.30 H new ATOM 0 HG23 ILE A 13 5.815 15.788 -1.228 1.00 0.30 H new ATOM 0 HD11 ILE A 13 8.593 18.864 -0.368 1.00 0.51 H new ATOM 0 HD12 ILE A 13 9.047 17.503 0.686 1.00 0.51 H new ATOM 0 HD13 ILE A 13 8.533 17.198 -0.990 1.00 0.51 H new ATOM 218 N ARG A 14 3.583 15.020 0.021 1.00 0.23 N ATOM 219 CA ARG A 14 2.467 14.971 -0.995 1.00 0.21 C ATOM 220 C ARG A 14 1.516 16.146 -0.763 1.00 0.21 C ATOM 221 O ARG A 14 1.146 16.851 -1.685 1.00 0.23 O ATOM 222 CB ARG A 14 1.767 13.624 -0.755 1.00 0.20 C ATOM 223 CG ARG A 14 0.266 13.734 -1.068 1.00 0.18 C ATOM 224 CD ARG A 14 -0.351 12.333 -1.098 1.00 0.19 C ATOM 225 NE ARG A 14 -0.714 12.099 -2.526 1.00 0.19 N ATOM 226 CZ ARG A 14 0.069 11.413 -3.295 1.00 0.24 C ATOM 227 NH1 ARG A 14 0.004 10.117 -3.295 1.00 0.28 N ATOM 228 NH2 ARG A 14 0.907 12.023 -4.072 1.00 0.28 N ATOM 0 H ARG A 14 3.868 14.113 0.392 1.00 0.23 H new ATOM 0 HA ARG A 14 2.821 15.050 -2.023 1.00 0.21 H new ATOM 0 HB2 ARG A 14 2.220 12.855 -1.381 1.00 0.20 H new ATOM 0 HB3 ARG A 14 1.907 13.314 0.281 1.00 0.20 H new ATOM 0 HG2 ARG A 14 -0.230 14.346 -0.314 1.00 0.18 H new ATOM 0 HG3 ARG A 14 0.119 14.229 -2.028 1.00 0.18 H new ATOM 0 HD2 ARG A 14 0.356 11.583 -0.743 1.00 0.19 H new ATOM 0 HD3 ARG A 14 -1.228 12.275 -0.454 1.00 0.19 H new ATOM 0 HE ARG A 14 -1.583 12.481 -2.898 1.00 0.19 H new ATOM 0 HH11 ARG A 14 -0.664 9.640 -2.689 1.00 0.28 H new ATOM 0 HH12 ARG A 14 0.621 9.575 -3.901 1.00 0.28 H new ATOM 0 HH21 ARG A 14 0.949 13.042 -4.077 1.00 0.28 H new ATOM 0 HH22 ARG A 14 1.525 11.484 -4.679 1.00 0.28 H new ATOM 465 N LEU A 29 -2.564 5.002 1.820 1.00 0.28 N ATOM 466 CA LEU A 29 -2.228 4.008 2.885 1.00 0.31 C ATOM 467 C LEU A 29 -3.397 3.050 2.994 1.00 0.30 C ATOM 468 O LEU A 29 -3.244 1.843 3.025 1.00 0.32 O ATOM 469 CB LEU A 29 -2.074 4.811 4.179 1.00 0.34 C ATOM 470 CG LEU A 29 -1.121 5.970 3.943 1.00 0.36 C ATOM 471 CD1 LEU A 29 -1.155 6.920 5.142 1.00 0.44 C ATOM 472 CD2 LEU A 29 0.301 5.444 3.750 1.00 0.44 C ATOM 0 HA LEU A 29 -1.320 3.443 2.677 1.00 0.31 H new ATOM 0 HB2 LEU A 29 -3.044 5.185 4.506 1.00 0.34 H new ATOM 0 HB3 LEU A 29 -1.695 4.170 4.975 1.00 0.34 H new ATOM 0 HG LEU A 29 -1.431 6.507 3.046 1.00 0.36 H new ATOM 0 HD11 LEU A 29 -0.470 7.750 4.968 1.00 0.44 H new ATOM 0 HD12 LEU A 29 -2.166 7.305 5.272 1.00 0.44 H new ATOM 0 HD13 LEU A 29 -0.853 6.382 6.041 1.00 0.44 H new ATOM 0 HD21 LEU A 29 0.979 6.281 3.581 1.00 0.44 H new ATOM 0 HD22 LEU A 29 0.612 4.900 4.642 1.00 0.44 H new ATOM 0 HD23 LEU A 29 0.328 4.776 2.889 1.00 0.44 H new ATOM 484 N GLN A 30 -4.579 3.606 3.027 1.00 0.29 N ATOM 485 CA GLN A 30 -5.806 2.761 3.105 1.00 0.31 C ATOM 486 C GLN A 30 -5.822 1.787 1.924 1.00 0.29 C ATOM 487 O GLN A 30 -5.974 0.590 2.090 1.00 0.32 O ATOM 488 CB GLN A 30 -6.982 3.738 3.019 1.00 0.33 C ATOM 489 CG GLN A 30 -7.306 4.285 4.413 1.00 0.39 C ATOM 490 CD GLN A 30 -8.392 5.357 4.305 1.00 0.54 C ATOM 491 OE1 GLN A 30 -8.170 6.501 4.641 1.00 0.63 O ATOM 492 NE2 GLN A 30 -9.566 5.036 3.848 1.00 0.82 N ATOM 0 H GLN A 30 -4.748 4.612 3.003 1.00 0.29 H new ATOM 0 HA GLN A 30 -5.852 2.170 4.020 1.00 0.31 H new ATOM 0 HB2 GLN A 30 -6.736 4.558 2.345 1.00 0.33 H new ATOM 0 HB3 GLN A 30 -7.855 3.235 2.604 1.00 0.33 H new ATOM 0 HG2 GLN A 30 -7.642 3.477 5.063 1.00 0.39 H new ATOM 0 HG3 GLN A 30 -6.409 4.706 4.867 1.00 0.39 H new ATOM 0 HE21 GLN A 30 -9.758 4.075 3.564 1.00 0.82 H new ATOM 0 HE22 GLN A 30 -10.296 5.745 3.773 1.00 0.82 H new ATOM 501 N ASN A 31 -5.625 2.299 0.739 1.00 0.28 N ATOM 502 CA ASN A 31 -5.586 1.430 -0.474 1.00 0.30 C ATOM 503 C ASN A 31 -4.479 0.385 -0.312 1.00 0.30 C ATOM 504 O ASN A 31 -4.683 -0.794 -0.535 1.00 0.33 O ATOM 505 CB ASN A 31 -5.282 2.387 -1.637 1.00 0.32 C ATOM 506 CG ASN A 31 -4.932 1.592 -2.894 1.00 0.40 C ATOM 507 OD1 ASN A 31 -5.799 1.232 -3.659 1.00 0.48 O ATOM 508 ND2 ASN A 31 -3.689 1.296 -3.141 1.00 0.48 N ATOM 0 H ASN A 31 -5.488 3.293 0.557 1.00 0.28 H new ATOM 0 HA ASN A 31 -6.516 0.887 -0.642 1.00 0.30 H new ATOM 0 HB2 ASN A 31 -6.145 3.024 -1.829 1.00 0.32 H new ATOM 0 HB3 ASN A 31 -4.454 3.044 -1.371 1.00 0.32 H new ATOM 0 HD21 ASN A 31 -3.448 0.763 -3.976 1.00 0.48 H new ATOM 0 HD22 ASN A 31 -2.956 1.597 -2.499 1.00 0.48 H new ATOM 515 N LEU A 32 -3.319 0.819 0.105 1.00 0.30 N ATOM 516 CA LEU A 32 -2.184 -0.113 0.329 1.00 0.33 C ATOM 517 C LEU A 32 -2.582 -1.135 1.384 1.00 0.33 C ATOM 518 O LEU A 32 -2.381 -2.312 1.215 1.00 0.35 O ATOM 519 CB LEU A 32 -1.031 0.769 0.825 1.00 0.35 C ATOM 520 CG LEU A 32 0.253 -0.056 0.916 1.00 0.43 C ATOM 521 CD1 LEU A 32 1.371 0.658 0.159 1.00 0.60 C ATOM 522 CD2 LEU A 32 0.658 -0.211 2.383 1.00 0.61 C ATOM 0 H LEU A 32 -3.110 1.798 0.302 1.00 0.30 H new ATOM 0 HA LEU A 32 -1.900 -0.663 -0.568 1.00 0.33 H new ATOM 0 HB2 LEU A 32 -0.886 1.609 0.146 1.00 0.35 H new ATOM 0 HB3 LEU A 32 -1.275 1.187 1.802 1.00 0.35 H new ATOM 0 HG LEU A 32 0.083 -1.039 0.478 1.00 0.43 H new ATOM 0 HD11 LEU A 32 2.287 0.070 0.223 1.00 0.60 H new ATOM 0 HD12 LEU A 32 1.086 0.773 -0.887 1.00 0.60 H new ATOM 0 HD13 LEU A 32 1.539 1.641 0.600 1.00 0.60 H new ATOM 0 HD21 LEU A 32 1.573 -0.799 2.448 1.00 0.61 H new ATOM 0 HD22 LEU A 32 0.828 0.773 2.820 1.00 0.61 H new ATOM 0 HD23 LEU A 32 -0.138 -0.718 2.929 1.00 0.61 H new ATOM 534 N PHE A 33 -3.176 -0.691 2.456 1.00 0.33 N ATOM 535 CA PHE A 33 -3.619 -1.643 3.517 1.00 0.36 C ATOM 536 C PHE A 33 -4.600 -2.659 2.915 1.00 0.35 C ATOM 537 O PHE A 33 -4.476 -3.852 3.122 1.00 0.39 O ATOM 538 CB PHE A 33 -4.313 -0.778 4.573 1.00 0.38 C ATOM 539 CG PHE A 33 -4.274 -1.482 5.909 1.00 0.44 C ATOM 540 CD1 PHE A 33 -5.080 -2.605 6.133 1.00 0.55 C ATOM 541 CD2 PHE A 33 -3.431 -1.012 6.921 1.00 0.51 C ATOM 542 CE1 PHE A 33 -5.042 -3.257 7.371 1.00 0.63 C ATOM 543 CE2 PHE A 33 -3.392 -1.664 8.159 1.00 0.60 C ATOM 544 CZ PHE A 33 -4.198 -2.786 8.384 1.00 0.63 C ATOM 0 H PHE A 33 -3.375 0.291 2.645 1.00 0.33 H new ATOM 0 HA PHE A 33 -2.791 -2.206 3.947 1.00 0.36 H new ATOM 0 HB2 PHE A 33 -3.819 0.191 4.646 1.00 0.38 H new ATOM 0 HB3 PHE A 33 -5.346 -0.588 4.281 1.00 0.38 H new ATOM 0 HD1 PHE A 33 -5.731 -2.968 5.351 1.00 0.55 H new ATOM 0 HD2 PHE A 33 -2.810 -0.146 6.747 1.00 0.51 H new ATOM 0 HE1 PHE A 33 -5.663 -4.123 7.545 1.00 0.63 H new ATOM 0 HE2 PHE A 33 -2.740 -1.302 8.940 1.00 0.60 H new ATOM 0 HZ PHE A 33 -4.169 -3.289 9.339 1.00 0.63 H new ATOM 554 N ILE A 34 -5.561 -2.195 2.151 1.00 0.33 N ATOM 555 CA ILE A 34 -6.537 -3.134 1.515 1.00 0.35 C ATOM 556 C ILE A 34 -5.848 -3.940 0.401 1.00 0.34 C ATOM 557 O ILE A 34 -6.041 -5.136 0.283 1.00 0.37 O ATOM 558 CB ILE A 34 -7.639 -2.233 0.939 1.00 0.38 C ATOM 559 CG1 ILE A 34 -8.501 -1.690 2.083 1.00 0.43 C ATOM 560 CG2 ILE A 34 -8.525 -3.035 -0.018 1.00 0.47 C ATOM 561 CD1 ILE A 34 -8.734 -0.193 1.880 1.00 0.45 C ATOM 0 H ILE A 34 -5.711 -1.208 1.941 1.00 0.33 H new ATOM 0 HA ILE A 34 -6.939 -3.859 2.223 1.00 0.35 H new ATOM 0 HB ILE A 34 -7.177 -1.408 0.397 1.00 0.38 H new ATOM 0 HG12 ILE A 34 -9.455 -2.216 2.115 1.00 0.43 H new ATOM 0 HG13 ILE A 34 -8.008 -1.866 3.039 1.00 0.43 H new ATOM 0 HG21 ILE A 34 -9.304 -2.388 -0.422 1.00 0.47 H new ATOM 0 HG22 ILE A 34 -7.918 -3.425 -0.835 1.00 0.47 H new ATOM 0 HG23 ILE A 34 -8.985 -3.864 0.520 1.00 0.47 H new ATOM 0 HD11 ILE A 34 -9.347 0.193 2.694 1.00 0.45 H new ATOM 0 HD12 ILE A 34 -7.776 0.326 1.870 1.00 0.45 H new ATOM 0 HD13 ILE A 34 -9.245 -0.030 0.931 1.00 0.45 H new ATOM 573 N ASN A 35 -5.028 -3.300 -0.402 1.00 0.33 N ATOM 574 CA ASN A 35 -4.320 -4.030 -1.489 1.00 0.36 C ATOM 575 C ASN A 35 -3.291 -4.959 -0.873 1.00 0.35 C ATOM 576 O ASN A 35 -3.171 -6.108 -1.251 1.00 0.37 O ATOM 577 CB ASN A 35 -3.638 -2.953 -2.342 1.00 0.38 C ATOM 578 CG ASN A 35 -4.620 -2.432 -3.389 1.00 0.42 C ATOM 579 OD1 ASN A 35 -4.588 -2.845 -4.526 1.00 0.50 O ATOM 580 ND2 ASN A 35 -5.499 -1.537 -3.052 1.00 0.43 N ATOM 0 H ASN A 35 -4.822 -2.302 -0.346 1.00 0.33 H new ATOM 0 HA ASN A 35 -4.995 -4.635 -2.094 1.00 0.36 H new ATOM 0 HB2 ASN A 35 -3.298 -2.134 -1.708 1.00 0.38 H new ATOM 0 HB3 ASN A 35 -2.755 -3.366 -2.830 1.00 0.38 H new ATOM 0 HD21 ASN A 35 -6.159 -1.185 -3.745 1.00 0.43 H new ATOM 0 HD22 ASN A 35 -5.529 -1.187 -2.095 1.00 0.43 H new ATOM 587 N PHE A 36 -2.556 -4.468 0.089 1.00 0.35 N ATOM 588 CA PHE A 36 -1.536 -5.328 0.748 1.00 0.37 C ATOM 589 C PHE A 36 -2.218 -6.545 1.382 1.00 0.36 C ATOM 590 O PHE A 36 -1.800 -7.673 1.193 1.00 0.38 O ATOM 591 CB PHE A 36 -0.872 -4.448 1.815 1.00 0.40 C ATOM 592 CG PHE A 36 0.103 -5.272 2.625 1.00 0.49 C ATOM 593 CD1 PHE A 36 1.323 -5.667 2.065 1.00 0.61 C ATOM 594 CD2 PHE A 36 -0.218 -5.642 3.935 1.00 0.61 C ATOM 595 CE1 PHE A 36 2.223 -6.432 2.815 1.00 0.73 C ATOM 596 CE2 PHE A 36 0.681 -6.407 4.687 1.00 0.73 C ATOM 597 CZ PHE A 36 1.902 -6.801 4.127 1.00 0.75 C ATOM 0 H PHE A 36 -2.618 -3.514 0.444 1.00 0.35 H new ATOM 0 HA PHE A 36 -0.797 -5.707 0.042 1.00 0.37 H new ATOM 0 HB2 PHE A 36 -0.352 -3.615 1.341 1.00 0.40 H new ATOM 0 HB3 PHE A 36 -1.631 -4.019 2.469 1.00 0.40 H new ATOM 0 HD1 PHE A 36 1.570 -5.381 1.053 1.00 0.61 H new ATOM 0 HD2 PHE A 36 -1.160 -5.337 4.367 1.00 0.61 H new ATOM 0 HE1 PHE A 36 3.164 -6.738 2.382 1.00 0.73 H new ATOM 0 HE2 PHE A 36 0.433 -6.693 5.698 1.00 0.73 H new ATOM 0 HZ PHE A 36 2.597 -7.390 4.707 1.00 0.75 H new ATOM 607 N ALA A 37 -3.280 -6.319 2.108 1.00 0.35 N ATOM 608 CA ALA A 37 -4.020 -7.450 2.741 1.00 0.36 C ATOM 609 C ALA A 37 -4.567 -8.387 1.656 1.00 0.35 C ATOM 610 O ALA A 37 -4.400 -9.591 1.725 1.00 0.37 O ATOM 611 CB ALA A 37 -5.164 -6.794 3.520 1.00 0.40 C ATOM 0 H ALA A 37 -3.669 -5.394 2.291 1.00 0.35 H new ATOM 0 HA ALA A 37 -3.385 -8.051 3.392 1.00 0.36 H new ATOM 0 HB1 ALA A 37 -5.756 -7.564 4.015 1.00 0.40 H new ATOM 0 HB2 ALA A 37 -4.753 -6.116 4.268 1.00 0.40 H new ATOM 0 HB3 ALA A 37 -5.799 -6.235 2.833 1.00 0.40 H new ATOM 617 N LEU A 38 -5.205 -7.840 0.646 1.00 0.35 N ATOM 618 CA LEU A 38 -5.751 -8.699 -0.452 1.00 0.38 C ATOM 619 C LEU A 38 -4.612 -9.473 -1.121 1.00 0.37 C ATOM 620 O LEU A 38 -4.696 -10.671 -1.307 1.00 0.38 O ATOM 621 CB LEU A 38 -6.409 -7.728 -1.441 1.00 0.45 C ATOM 622 CG LEU A 38 -7.845 -7.438 -1.001 1.00 0.53 C ATOM 623 CD1 LEU A 38 -8.354 -6.183 -1.711 1.00 0.57 C ATOM 624 CD2 LEU A 38 -8.739 -8.623 -1.366 1.00 0.73 C ATOM 0 H LEU A 38 -5.370 -6.839 0.536 1.00 0.35 H new ATOM 0 HA LEU A 38 -6.466 -9.436 -0.086 1.00 0.38 H new ATOM 0 HB2 LEU A 38 -5.839 -6.800 -1.489 1.00 0.45 H new ATOM 0 HB3 LEU A 38 -6.405 -8.156 -2.443 1.00 0.45 H new ATOM 0 HG LEU A 38 -7.868 -7.281 0.077 1.00 0.53 H new ATOM 0 HD11 LEU A 38 -9.377 -5.977 -1.397 1.00 0.57 H new ATOM 0 HD12 LEU A 38 -7.718 -5.336 -1.454 1.00 0.57 H new ATOM 0 HD13 LEU A 38 -8.330 -6.340 -2.789 1.00 0.57 H new ATOM 0 HD21 LEU A 38 -9.762 -8.417 -1.053 1.00 0.73 H new ATOM 0 HD22 LEU A 38 -8.714 -8.779 -2.445 1.00 0.73 H new ATOM 0 HD23 LEU A 38 -8.379 -9.520 -0.861 1.00 0.73 H new ATOM 636 N ILE A 39 -3.535 -8.809 -1.457 1.00 0.38 N ATOM 637 CA ILE A 39 -2.385 -9.532 -2.081 1.00 0.41 C ATOM 638 C ILE A 39 -1.883 -10.599 -1.097 1.00 0.38 C ATOM 639 O ILE A 39 -1.610 -11.724 -1.472 1.00 0.40 O ATOM 640 CB ILE A 39 -1.312 -8.463 -2.335 1.00 0.47 C ATOM 641 CG1 ILE A 39 -1.738 -7.579 -3.513 1.00 0.53 C ATOM 642 CG2 ILE A 39 0.022 -9.134 -2.671 1.00 0.54 C ATOM 643 CD1 ILE A 39 -0.871 -6.318 -3.547 1.00 0.60 C ATOM 0 H ILE A 39 -3.402 -7.806 -1.328 1.00 0.38 H new ATOM 0 HA ILE A 39 -2.652 -10.037 -3.010 1.00 0.41 H new ATOM 0 HB ILE A 39 -1.198 -7.855 -1.438 1.00 0.47 H new ATOM 0 HG12 ILE A 39 -1.636 -8.128 -4.449 1.00 0.53 H new ATOM 0 HG13 ILE A 39 -2.789 -7.308 -3.416 1.00 0.53 H new ATOM 0 HG21 ILE A 39 0.779 -8.370 -2.850 1.00 0.54 H new ATOM 0 HG22 ILE A 39 0.333 -9.764 -1.837 1.00 0.54 H new ATOM 0 HG23 ILE A 39 -0.094 -9.746 -3.565 1.00 0.54 H new ATOM 0 HD11 ILE A 39 -1.175 -5.690 -4.385 1.00 0.60 H new ATOM 0 HD12 ILE A 39 -0.996 -5.766 -2.616 1.00 0.60 H new ATOM 0 HD13 ILE A 39 0.176 -6.599 -3.665 1.00 0.60 H new ATOM 655 N LEU A 40 -1.783 -10.251 0.167 1.00 0.36 N ATOM 656 CA LEU A 40 -1.318 -11.233 1.192 1.00 0.37 C ATOM 657 C LEU A 40 -2.251 -12.454 1.237 1.00 0.33 C ATOM 658 O LEU A 40 -1.796 -13.584 1.199 1.00 0.36 O ATOM 659 CB LEU A 40 -1.358 -10.472 2.522 1.00 0.39 C ATOM 660 CG LEU A 40 -0.449 -11.163 3.538 1.00 0.58 C ATOM 661 CD1 LEU A 40 0.754 -10.270 3.836 1.00 1.06 C ATOM 662 CD2 LEU A 40 -1.225 -11.409 4.832 1.00 1.01 C ATOM 0 H LEU A 40 -2.005 -9.324 0.530 1.00 0.36 H new ATOM 0 HA LEU A 40 -0.321 -11.613 0.969 1.00 0.37 H new ATOM 0 HB2 LEU A 40 -1.035 -9.442 2.372 1.00 0.39 H new ATOM 0 HB3 LEU A 40 -2.380 -10.434 2.900 1.00 0.39 H new ATOM 0 HG LEU A 40 -0.107 -12.114 3.129 1.00 0.58 H new ATOM 0 HD11 LEU A 40 1.402 -10.763 4.561 1.00 1.06 H new ATOM 0 HD12 LEU A 40 1.310 -10.089 2.916 1.00 1.06 H new ATOM 0 HD13 LEU A 40 0.410 -9.320 4.244 1.00 1.06 H new ATOM 0 HD21 LEU A 40 -0.577 -11.902 5.557 1.00 1.01 H new ATOM 0 HD22 LEU A 40 -1.566 -10.457 5.238 1.00 1.01 H new ATOM 0 HD23 LEU A 40 -2.086 -12.044 4.625 1.00 1.01 H new ATOM 674 N ILE A 41 -3.551 -12.250 1.308 1.00 0.30 N ATOM 675 CA ILE A 41 -4.477 -13.424 1.350 1.00 0.31 C ATOM 676 C ILE A 41 -4.475 -14.155 0.000 1.00 0.31 C ATOM 677 O ILE A 41 -4.482 -15.370 -0.046 1.00 0.33 O ATOM 678 CB ILE A 41 -5.869 -12.865 1.696 1.00 0.37 C ATOM 679 CG1 ILE A 41 -6.350 -11.881 0.623 1.00 0.39 C ATOM 680 CG2 ILE A 41 -5.812 -12.148 3.048 1.00 0.43 C ATOM 681 CD1 ILE A 41 -7.804 -11.488 0.899 1.00 0.51 C ATOM 0 H ILE A 41 -4.001 -11.335 1.338 1.00 0.30 H new ATOM 0 HA ILE A 41 -4.167 -14.157 2.095 1.00 0.31 H new ATOM 0 HB ILE A 41 -6.570 -13.699 1.743 1.00 0.37 H new ATOM 0 HG12 ILE A 41 -5.717 -10.993 0.620 1.00 0.39 H new ATOM 0 HG13 ILE A 41 -6.267 -12.335 -0.364 1.00 0.39 H new ATOM 0 HG21 ILE A 41 -6.798 -11.753 3.292 1.00 0.43 H new ATOM 0 HG22 ILE A 41 -5.502 -12.852 3.820 1.00 0.43 H new ATOM 0 HG23 ILE A 41 -5.095 -11.328 2.995 1.00 0.43 H new ATOM 0 HD11 ILE A 41 -8.143 -10.789 0.135 1.00 0.51 H new ATOM 0 HD12 ILE A 41 -8.432 -12.379 0.880 1.00 0.51 H new ATOM 0 HD13 ILE A 41 -7.874 -11.016 1.879 1.00 0.51 H new ATOM 693 N PHE A 42 -4.440 -13.437 -1.098 1.00 0.33 N ATOM 694 CA PHE A 42 -4.415 -14.113 -2.433 1.00 0.38 C ATOM 695 C PHE A 42 -3.128 -14.941 -2.584 1.00 0.37 C ATOM 696 O PHE A 42 -3.131 -16.014 -3.161 1.00 0.41 O ATOM 697 CB PHE A 42 -4.453 -12.979 -3.463 1.00 0.46 C ATOM 698 CG PHE A 42 -5.863 -12.819 -3.982 1.00 0.56 C ATOM 699 CD1 PHE A 42 -6.330 -13.654 -5.004 1.00 0.73 C ATOM 700 CD2 PHE A 42 -6.702 -11.838 -3.441 1.00 0.63 C ATOM 701 CE1 PHE A 42 -7.637 -13.508 -5.485 1.00 0.86 C ATOM 702 CE2 PHE A 42 -8.010 -11.692 -3.922 1.00 0.76 C ATOM 703 CZ PHE A 42 -8.477 -12.527 -4.943 1.00 0.84 C ATOM 0 H PHE A 42 -4.428 -12.417 -1.127 1.00 0.33 H new ATOM 0 HA PHE A 42 -5.252 -14.800 -2.561 1.00 0.38 H new ATOM 0 HB2 PHE A 42 -4.113 -12.048 -3.008 1.00 0.46 H new ATOM 0 HB3 PHE A 42 -3.773 -13.198 -4.287 1.00 0.46 H new ATOM 0 HD1 PHE A 42 -5.682 -14.411 -5.421 1.00 0.73 H new ATOM 0 HD2 PHE A 42 -6.341 -11.194 -2.653 1.00 0.63 H new ATOM 0 HE1 PHE A 42 -7.997 -14.152 -6.274 1.00 0.86 H new ATOM 0 HE2 PHE A 42 -8.658 -10.935 -3.505 1.00 0.76 H new ATOM 0 HZ PHE A 42 -9.485 -12.415 -5.313 1.00 0.84 H new ATOM 713 N LEU A 43 -2.034 -14.458 -2.044 1.00 0.37 N ATOM 714 CA LEU A 43 -0.751 -15.213 -2.127 1.00 0.43 C ATOM 715 C LEU A 43 -0.799 -16.362 -1.119 1.00 0.39 C ATOM 716 O LEU A 43 -0.459 -17.488 -1.430 1.00 0.44 O ATOM 717 CB LEU A 43 0.359 -14.178 -1.827 1.00 0.50 C ATOM 718 CG LEU A 43 1.027 -14.426 -0.465 1.00 0.57 C ATOM 719 CD1 LEU A 43 2.027 -15.578 -0.579 1.00 0.67 C ATOM 720 CD2 LEU A 43 1.770 -13.162 -0.035 1.00 0.69 C ATOM 0 H LEU A 43 -1.978 -13.569 -1.548 1.00 0.37 H new ATOM 0 HA LEU A 43 -0.564 -15.667 -3.100 1.00 0.43 H new ATOM 0 HB2 LEU A 43 1.113 -14.218 -2.613 1.00 0.50 H new ATOM 0 HB3 LEU A 43 -0.067 -13.175 -1.844 1.00 0.50 H new ATOM 0 HG LEU A 43 0.264 -14.681 0.270 1.00 0.57 H new ATOM 0 HD11 LEU A 43 2.497 -15.749 0.389 1.00 0.67 H new ATOM 0 HD12 LEU A 43 1.506 -16.482 -0.894 1.00 0.67 H new ATOM 0 HD13 LEU A 43 2.791 -15.325 -1.314 1.00 0.67 H new ATOM 0 HD21 LEU A 43 2.246 -13.331 0.931 1.00 0.69 H new ATOM 0 HD22 LEU A 43 2.530 -12.917 -0.777 1.00 0.69 H new ATOM 0 HD23 LEU A 43 1.064 -12.336 0.048 1.00 0.69 H new ATOM 732 N LEU A 44 -1.271 -16.096 0.072 1.00 0.35 N ATOM 733 CA LEU A 44 -1.396 -17.183 1.075 1.00 0.38 C ATOM 734 C LEU A 44 -2.400 -18.210 0.544 1.00 0.35 C ATOM 735 O LEU A 44 -2.265 -19.399 0.766 1.00 0.40 O ATOM 736 CB LEU A 44 -1.919 -16.509 2.350 1.00 0.42 C ATOM 737 CG LEU A 44 -0.747 -15.915 3.135 1.00 0.51 C ATOM 738 CD1 LEU A 44 -1.275 -14.898 4.148 1.00 0.58 C ATOM 739 CD2 LEU A 44 -0.011 -17.031 3.878 1.00 0.68 C ATOM 0 H LEU A 44 -1.573 -15.174 0.388 1.00 0.35 H new ATOM 0 HA LEU A 44 -0.456 -17.699 1.272 1.00 0.38 H new ATOM 0 HB2 LEU A 44 -2.632 -15.726 2.093 1.00 0.42 H new ATOM 0 HB3 LEU A 44 -2.451 -17.235 2.965 1.00 0.42 H new ATOM 0 HG LEU A 44 -0.062 -15.423 2.444 1.00 0.51 H new ATOM 0 HD11 LEU A 44 -0.441 -14.475 4.707 1.00 0.58 H new ATOM 0 HD12 LEU A 44 -1.801 -14.101 3.623 1.00 0.58 H new ATOM 0 HD13 LEU A 44 -1.960 -15.393 4.837 1.00 0.58 H new ATOM 0 HD21 LEU A 44 0.823 -16.607 4.437 1.00 0.68 H new ATOM 0 HD22 LEU A 44 -0.697 -17.523 4.568 1.00 0.68 H new ATOM 0 HD23 LEU A 44 0.366 -17.759 3.160 1.00 0.68 H new ATOM 751 N LEU A 45 -3.399 -17.753 -0.183 1.00 0.31 N ATOM 752 CA LEU A 45 -4.404 -18.702 -0.747 1.00 0.35 C ATOM 753 C LEU A 45 -3.797 -19.482 -1.914 1.00 0.34 C ATOM 754 O LEU A 45 -3.873 -20.697 -1.964 1.00 0.37 O ATOM 755 CB LEU A 45 -5.569 -17.827 -1.221 1.00 0.39 C ATOM 756 CG LEU A 45 -6.719 -18.718 -1.700 1.00 0.51 C ATOM 757 CD1 LEU A 45 -8.024 -18.261 -1.050 1.00 0.75 C ATOM 758 CD2 LEU A 45 -6.846 -18.615 -3.220 1.00 0.72 C ATOM 0 H LEU A 45 -3.556 -16.770 -0.406 1.00 0.31 H new ATOM 0 HA LEU A 45 -4.731 -19.438 -0.013 1.00 0.35 H new ATOM 0 HB2 LEU A 45 -5.908 -17.184 -0.409 1.00 0.39 H new ATOM 0 HB3 LEU A 45 -5.241 -17.174 -2.029 1.00 0.39 H new ATOM 0 HG LEU A 45 -6.516 -19.752 -1.421 1.00 0.51 H new ATOM 0 HD11 LEU A 45 -8.842 -18.895 -1.391 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -7.936 -18.334 0.034 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -8.226 -17.227 -1.328 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -7.664 -19.249 -3.561 1.00 0.72 H new ATOM 0 HD22 LEU A 45 -7.048 -17.581 -3.499 1.00 0.72 H new ATOM 0 HD23 LEU A 45 -5.916 -18.941 -3.686 1.00 0.72 H new ATOM 770 N ILE A 46 -3.170 -18.799 -2.835 1.00 0.35 N ATOM 771 CA ILE A 46 -2.533 -19.513 -3.985 1.00 0.41 C ATOM 772 C ILE A 46 -1.432 -20.440 -3.448 1.00 0.42 C ATOM 773 O ILE A 46 -1.257 -21.546 -3.923 1.00 0.46 O ATOM 774 CB ILE A 46 -1.975 -18.416 -4.915 1.00 0.48 C ATOM 775 CG1 ILE A 46 -1.897 -18.961 -6.343 1.00 0.59 C ATOM 776 CG2 ILE A 46 -0.577 -17.976 -4.472 1.00 0.54 C ATOM 777 CD1 ILE A 46 -2.002 -17.805 -7.338 1.00 0.82 C ATOM 0 H ILE A 46 -3.071 -17.784 -2.843 1.00 0.35 H new ATOM 0 HA ILE A 46 -3.233 -20.140 -4.538 1.00 0.41 H new ATOM 0 HB ILE A 46 -2.641 -17.554 -4.870 1.00 0.48 H new ATOM 0 HG12 ILE A 46 -0.958 -19.496 -6.489 1.00 0.59 H new ATOM 0 HG13 ILE A 46 -2.701 -19.676 -6.515 1.00 0.59 H new ATOM 0 HG21 ILE A 46 -0.209 -17.202 -5.146 1.00 0.54 H new ATOM 0 HG22 ILE A 46 -0.624 -17.581 -3.457 1.00 0.54 H new ATOM 0 HG23 ILE A 46 0.099 -18.831 -4.498 1.00 0.54 H new ATOM 0 HD11 ILE A 46 -1.946 -18.194 -8.355 1.00 0.82 H new ATOM 0 HD12 ILE A 46 -2.952 -17.290 -7.198 1.00 0.82 H new ATOM 0 HD13 ILE A 46 -1.182 -17.106 -7.172 1.00 0.82 H new ATOM 789 N ALA A 47 -0.717 -20.009 -2.432 1.00 0.42 N ATOM 790 CA ALA A 47 0.340 -20.873 -1.834 1.00 0.49 C ATOM 791 C ALA A 47 -0.308 -22.125 -1.225 1.00 0.47 C ATOM 792 O ALA A 47 0.147 -23.233 -1.441 1.00 0.52 O ATOM 793 CB ALA A 47 0.996 -20.013 -0.750 1.00 0.55 C ATOM 0 H ALA A 47 -0.825 -19.094 -1.995 1.00 0.42 H new ATOM 0 HA ALA A 47 1.072 -21.213 -2.567 1.00 0.49 H new ATOM 0 HB1 ALA A 47 1.787 -20.583 -0.263 1.00 0.55 H new ATOM 0 HB2 ALA A 47 1.420 -19.117 -1.203 1.00 0.55 H new ATOM 0 HB3 ALA A 47 0.248 -19.726 -0.011 1.00 0.55 H new ATOM 799 N ILE A 48 -1.380 -21.958 -0.482 1.00 0.44 N ATOM 800 CA ILE A 48 -2.069 -23.142 0.122 1.00 0.48 C ATOM 801 C ILE A 48 -2.587 -24.061 -0.993 1.00 0.44 C ATOM 802 O ILE A 48 -2.440 -25.267 -0.933 1.00 0.50 O ATOM 803 CB ILE A 48 -3.232 -22.560 0.944 1.00 0.51 C ATOM 804 CG1 ILE A 48 -2.694 -21.986 2.261 1.00 0.59 C ATOM 805 CG2 ILE A 48 -4.266 -23.652 1.255 1.00 0.61 C ATOM 806 CD1 ILE A 48 -2.069 -23.101 3.106 1.00 0.73 C ATOM 0 H ILE A 48 -1.805 -21.055 -0.270 1.00 0.44 H new ATOM 0 HA ILE A 48 -1.405 -23.740 0.746 1.00 0.48 H new ATOM 0 HB ILE A 48 -3.710 -21.771 0.363 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -1.951 -21.216 2.054 1.00 0.59 H new ATOM 0 HG13 ILE A 48 -3.502 -21.509 2.815 1.00 0.59 H new ATOM 0 HG21 ILE A 48 -5.083 -23.225 1.837 1.00 0.61 H new ATOM 0 HG22 ILE A 48 -4.659 -24.058 0.323 1.00 0.61 H new ATOM 0 HG23 ILE A 48 -3.792 -24.450 1.827 1.00 0.61 H new ATOM 0 HD11 ILE A 48 -1.690 -22.682 4.038 1.00 0.73 H new ATOM 0 HD12 ILE A 48 -2.823 -23.856 3.327 1.00 0.73 H new ATOM 0 HD13 ILE A 48 -1.248 -23.559 2.554 1.00 0.73 H new ATOM 818 N ILE A 49 -3.184 -23.492 -2.013 1.00 0.39 N ATOM 819 CA ILE A 49 -3.709 -24.320 -3.144 1.00 0.42 C ATOM 820 C ILE A 49 -2.578 -25.130 -3.787 1.00 0.44 C ATOM 821 O ILE A 49 -2.771 -26.256 -4.195 1.00 0.49 O ATOM 822 CB ILE A 49 -4.287 -23.313 -4.142 1.00 0.46 C ATOM 823 CG1 ILE A 49 -5.560 -22.678 -3.565 1.00 0.51 C ATOM 824 CG2 ILE A 49 -4.623 -24.013 -5.462 1.00 0.57 C ATOM 825 CD1 ILE A 49 -6.644 -23.746 -3.379 1.00 0.65 C ATOM 0 H ILE A 49 -3.330 -22.487 -2.111 1.00 0.39 H new ATOM 0 HA ILE A 49 -4.458 -25.039 -2.811 1.00 0.42 H new ATOM 0 HB ILE A 49 -3.544 -22.537 -4.325 1.00 0.46 H new ATOM 0 HG12 ILE A 49 -5.338 -22.204 -2.609 1.00 0.51 H new ATOM 0 HG13 ILE A 49 -5.920 -21.896 -4.233 1.00 0.51 H new ATOM 0 HG21 ILE A 49 -5.033 -23.288 -6.164 1.00 0.57 H new ATOM 0 HG22 ILE A 49 -3.718 -24.452 -5.881 1.00 0.57 H new ATOM 0 HG23 ILE A 49 -5.357 -24.798 -5.281 1.00 0.57 H new ATOM 0 HD11 ILE A 49 -7.543 -23.285 -2.969 1.00 0.65 H new ATOM 0 HD12 ILE A 49 -6.876 -24.200 -4.342 1.00 0.65 H new ATOM 0 HD13 ILE A 49 -6.285 -24.513 -2.693 1.00 0.65 H new