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= 0.958 K(o=0.96,f=-7.1!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 108:sc= 1.06 USER MOD Single : A 11 SER OG : rot 113:sc= 1.15 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.206 X(o=-0.21,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.192 K(o=-0.19,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 17.027 10.477 -3.931 1.00 0.73 N ATOM 46 CA LYS A 4 15.902 9.628 -4.435 1.00 0.71 C ATOM 47 C LYS A 4 15.137 8.996 -3.268 1.00 0.68 C ATOM 48 O LYS A 4 13.925 9.068 -3.189 1.00 0.64 O ATOM 49 CB LYS A 4 16.589 8.551 -5.286 1.00 0.85 C ATOM 50 CG LYS A 4 17.318 9.203 -6.471 1.00 0.90 C ATOM 51 CD LYS A 4 18.837 9.161 -6.236 1.00 1.00 C ATOM 52 CE LYS A 4 19.423 10.570 -6.406 1.00 0.98 C ATOM 53 NZ LYS A 4 20.721 10.558 -5.660 1.00 1.07 N ATOM 0 HA LYS A 4 15.170 10.200 -5.004 1.00 0.71 H new ATOM 0 HB2 LYS A 4 17.298 7.991 -4.676 1.00 0.85 H new ATOM 0 HB3 LYS A 4 15.850 7.838 -5.651 1.00 0.85 H new ATOM 0 HG2 LYS A 4 17.069 8.680 -7.395 1.00 0.90 H new ATOM 0 HG3 LYS A 4 16.988 10.235 -6.590 1.00 0.90 H new ATOM 0 HD2 LYS A 4 19.050 8.786 -5.235 1.00 1.00 H new ATOM 0 HD3 LYS A 4 19.305 8.474 -6.941 1.00 1.00 H new ATOM 0 HE2 LYS A 4 19.578 10.806 -7.459 1.00 0.98 H new ATOM 0 HE3 LYS A 4 18.748 11.326 -6.006 1.00 0.98 H new ATOM 0 HZ1 LYS A 4 21.174 11.491 -5.736 1.00 1.07 H new ATOM 0 HZ2 LYS A 4 20.544 10.339 -4.659 1.00 1.07 H new ATOM 0 HZ3 LYS A 4 21.348 9.835 -6.067 1.00 1.07 H new ATOM 67 N VAL A 5 15.852 8.392 -2.358 1.00 0.73 N ATOM 68 CA VAL A 5 15.197 7.752 -1.171 1.00 0.73 C ATOM 69 C VAL A 5 14.449 8.806 -0.351 1.00 0.65 C ATOM 70 O VAL A 5 13.316 8.607 0.050 1.00 0.62 O ATOM 71 CB VAL A 5 16.328 7.103 -0.355 1.00 0.84 C ATOM 72 CG1 VAL A 5 17.344 8.157 0.099 1.00 0.85 C ATOM 73 CG2 VAL A 5 15.730 6.424 0.877 1.00 0.89 C ATOM 0 H VAL A 5 16.869 8.312 -2.382 1.00 0.73 H new ATOM 0 HA VAL A 5 14.461 7.005 -1.467 1.00 0.73 H new ATOM 0 HB VAL A 5 16.837 6.372 -0.983 1.00 0.84 H new ATOM 0 HG11 VAL A 5 18.135 7.676 0.674 1.00 0.85 H new ATOM 0 HG12 VAL A 5 17.776 8.646 -0.774 1.00 0.85 H new ATOM 0 HG13 VAL A 5 16.844 8.900 0.720 1.00 0.85 H new ATOM 0 HG21 VAL A 5 16.526 5.962 1.460 1.00 0.89 H new ATOM 0 HG22 VAL A 5 15.217 7.166 1.488 1.00 0.89 H new ATOM 0 HG23 VAL A 5 15.020 5.659 0.562 1.00 0.89 H new ATOM 83 N GLN A 6 15.063 9.935 -0.127 1.00 0.64 N ATOM 84 CA GLN A 6 14.386 11.022 0.631 1.00 0.61 C ATOM 85 C GLN A 6 13.245 11.588 -0.223 1.00 0.52 C ATOM 86 O GLN A 6 12.286 12.141 0.283 1.00 0.50 O ATOM 87 CB GLN A 6 15.478 12.067 0.866 1.00 0.68 C ATOM 88 CG GLN A 6 14.916 13.253 1.661 1.00 0.73 C ATOM 89 CD GLN A 6 15.568 14.543 1.165 1.00 0.80 C ATOM 90 OE1 GLN A 6 14.888 15.475 0.782 1.00 0.83 O ATOM 91 NE2 GLN A 6 16.865 14.636 1.142 1.00 0.89 N ATOM 0 H GLN A 6 16.010 10.151 -0.439 1.00 0.64 H new ATOM 0 HA GLN A 6 13.948 10.690 1.572 1.00 0.61 H new ATOM 0 HB2 GLN A 6 16.310 11.618 1.408 1.00 0.68 H new ATOM 0 HB3 GLN A 6 15.871 12.414 -0.090 1.00 0.68 H new ATOM 0 HG2 GLN A 6 13.834 13.308 1.540 1.00 0.73 H new ATOM 0 HG3 GLN A 6 15.111 13.118 2.725 1.00 0.73 H new ATOM 0 HE21 GLN A 6 17.438 13.856 1.463 1.00 0.89 H new ATOM 0 HE22 GLN A 6 17.309 15.489 0.803 1.00 0.89 H new ATOM 100 N TYR A 7 13.346 11.441 -1.520 1.00 0.51 N ATOM 101 CA TYR A 7 12.286 11.947 -2.436 1.00 0.47 C ATOM 102 C TYR A 7 11.079 11.003 -2.417 1.00 0.42 C ATOM 103 O TYR A 7 9.960 11.420 -2.167 1.00 0.39 O ATOM 104 CB TYR A 7 12.932 11.976 -3.825 1.00 0.53 C ATOM 105 CG TYR A 7 12.948 13.395 -4.334 1.00 0.60 C ATOM 106 CD1 TYR A 7 11.822 13.921 -4.980 1.00 0.65 C ATOM 107 CD2 TYR A 7 14.086 14.189 -4.154 1.00 0.67 C ATOM 108 CE1 TYR A 7 11.837 15.240 -5.447 1.00 0.76 C ATOM 109 CE2 TYR A 7 14.099 15.510 -4.619 1.00 0.77 C ATOM 110 CZ TYR A 7 12.975 16.033 -5.265 1.00 0.81 C ATOM 111 OH TYR A 7 12.986 17.332 -5.723 1.00 0.94 O ATOM 0 H TYR A 7 14.130 10.985 -1.987 1.00 0.51 H new ATOM 0 HA TYR A 7 11.923 12.932 -2.142 1.00 0.47 H new ATOM 0 HB2 TYR A 7 13.948 11.583 -3.775 1.00 0.53 H new ATOM 0 HB3 TYR A 7 12.376 11.337 -4.511 1.00 0.53 H new ATOM 0 HD1 TYR A 7 10.943 13.309 -5.118 1.00 0.65 H new ATOM 0 HD2 TYR A 7 14.954 13.783 -3.656 1.00 0.67 H new ATOM 0 HE1 TYR A 7 10.970 15.646 -5.948 1.00 0.76 H new ATOM 0 HE2 TYR A 7 14.976 16.124 -4.479 1.00 0.77 H new ATOM 0 HH TYR A 7 13.850 17.745 -5.516 1.00 0.94 H new ATOM 121 N LEU A 8 11.293 9.734 -2.670 1.00 0.47 N ATOM 122 CA LEU A 8 10.154 8.769 -2.653 1.00 0.49 C ATOM 123 C LEU A 8 9.564 8.686 -1.236 1.00 0.45 C ATOM 124 O LEU A 8 8.368 8.538 -1.066 1.00 0.46 O ATOM 125 CB LEU A 8 10.744 7.425 -3.118 1.00 0.61 C ATOM 126 CG LEU A 8 11.669 6.828 -2.050 1.00 0.71 C ATOM 127 CD1 LEU A 8 10.867 5.912 -1.124 1.00 0.81 C ATOM 128 CD2 LEU A 8 12.763 6.010 -2.736 1.00 0.85 C ATOM 0 H LEU A 8 12.204 9.328 -2.886 1.00 0.47 H new ATOM 0 HA LEU A 8 9.335 9.070 -3.306 1.00 0.49 H new ATOM 0 HB2 LEU A 8 9.937 6.726 -3.336 1.00 0.61 H new ATOM 0 HB3 LEU A 8 11.299 7.569 -4.045 1.00 0.61 H new ATOM 0 HG LEU A 8 12.114 7.634 -1.466 1.00 0.71 H new ATOM 0 HD11 LEU A 8 11.528 5.490 -0.367 1.00 0.81 H new ATOM 0 HD12 LEU A 8 10.079 6.486 -0.638 1.00 0.81 H new ATOM 0 HD13 LEU A 8 10.422 5.106 -1.707 1.00 0.81 H new ATOM 0 HD21 LEU A 8 13.424 5.583 -1.982 1.00 0.85 H new ATOM 0 HD22 LEU A 8 12.308 5.208 -3.316 1.00 0.85 H new ATOM 0 HD23 LEU A 8 13.338 6.656 -3.399 1.00 0.85 H new ATOM 140 N THR A 9 10.386 8.814 -0.218 1.00 0.46 N ATOM 141 CA THR A 9 9.860 8.773 1.186 1.00 0.46 C ATOM 142 C THR A 9 8.917 9.960 1.400 1.00 0.38 C ATOM 143 O THR A 9 7.786 9.799 1.815 1.00 0.39 O ATOM 144 CB THR A 9 11.094 8.887 2.093 1.00 0.53 C ATOM 145 OG1 THR A 9 11.954 7.781 1.864 1.00 0.62 O ATOM 146 CG2 THR A 9 10.662 8.889 3.560 1.00 0.58 C ATOM 0 H THR A 9 11.394 8.945 -0.299 1.00 0.46 H new ATOM 0 HA THR A 9 9.301 7.862 1.400 1.00 0.46 H new ATOM 0 HB THR A 9 11.618 9.816 1.867 1.00 0.53 H new ATOM 0 HG1 THR A 9 12.752 8.082 1.381 1.00 0.62 H new ATOM 0 HG21 THR A 9 11.542 8.970 4.198 1.00 0.58 H new ATOM 0 HG22 THR A 9 10.001 9.736 3.744 1.00 0.58 H new ATOM 0 HG23 THR A 9 10.135 7.962 3.785 1.00 0.58 H new ATOM 154 N ARG A 10 9.372 11.151 1.087 1.00 0.36 N ATOM 155 CA ARG A 10 8.504 12.364 1.237 1.00 0.34 C ATOM 156 C ARG A 10 7.275 12.251 0.333 1.00 0.29 C ATOM 157 O ARG A 10 6.190 12.671 0.676 1.00 0.30 O ATOM 158 CB ARG A 10 9.369 13.530 0.766 1.00 0.40 C ATOM 159 CG ARG A 10 10.253 14.032 1.912 1.00 0.49 C ATOM 160 CD ARG A 10 11.162 15.158 1.404 1.00 0.59 C ATOM 161 NE ARG A 10 11.868 14.577 0.223 1.00 0.57 N ATOM 162 CZ ARG A 10 12.099 15.303 -0.825 1.00 0.65 C ATOM 163 NH1 ARG A 10 11.200 15.391 -1.755 1.00 0.72 N ATOM 164 NH2 ARG A 10 13.224 15.933 -0.939 1.00 0.74 N ATOM 0 H ARG A 10 10.311 11.336 0.733 1.00 0.36 H new ATOM 0 HA ARG A 10 8.153 12.486 2.262 1.00 0.34 H new ATOM 0 HB2 ARG A 10 9.991 13.215 -0.072 1.00 0.40 H new ATOM 0 HB3 ARG A 10 8.735 14.340 0.405 1.00 0.40 H new ATOM 0 HG2 ARG A 10 9.633 14.394 2.732 1.00 0.49 H new ATOM 0 HG3 ARG A 10 10.856 13.213 2.305 1.00 0.49 H new ATOM 0 HD2 ARG A 10 10.583 16.038 1.125 1.00 0.59 H new ATOM 0 HD3 ARG A 10 11.869 15.472 2.172 1.00 0.59 H new ATOM 0 HE ARG A 10 12.170 13.603 0.242 1.00 0.57 H new ATOM 0 HH11 ARG A 10 10.317 14.890 -1.659 1.00 0.72 H new ATOM 0 HH12 ARG A 10 11.376 15.961 -2.582 1.00 0.72 H new ATOM 0 HH21 ARG A 10 13.927 15.858 -0.204 1.00 0.74 H new ATOM 0 HH22 ARG A 10 13.407 16.505 -1.764 1.00 0.74 H new ATOM 178 N SER A 11 7.452 11.682 -0.820 1.00 0.29 N ATOM 179 CA SER A 11 6.320 11.518 -1.779 1.00 0.30 C ATOM 180 C SER A 11 5.342 10.469 -1.256 1.00 0.30 C ATOM 181 O SER A 11 4.140 10.603 -1.379 1.00 0.32 O ATOM 182 CB SER A 11 6.974 11.026 -3.062 1.00 0.34 C ATOM 183 OG SER A 11 7.938 11.980 -3.499 1.00 0.37 O ATOM 0 H SER A 11 8.346 11.316 -1.149 1.00 0.29 H new ATOM 0 HA SER A 11 5.759 12.441 -1.925 1.00 0.30 H new ATOM 0 HB2 SER A 11 7.452 10.061 -2.892 1.00 0.34 H new ATOM 0 HB3 SER A 11 6.219 10.876 -3.834 1.00 0.34 H new ATOM 0 HG SER A 11 8.836 11.594 -3.428 1.00 0.37 H new ATOM 189 N ALA A 12 5.858 9.431 -0.653 1.00 0.32 N ATOM 190 CA ALA A 12 4.986 8.370 -0.094 1.00 0.37 C ATOM 191 C ALA A 12 4.243 8.925 1.113 1.00 0.35 C ATOM 192 O ALA A 12 3.097 8.621 1.351 1.00 0.38 O ATOM 193 CB ALA A 12 5.950 7.262 0.322 1.00 0.43 C ATOM 0 H ALA A 12 6.858 9.276 -0.525 1.00 0.32 H new ATOM 0 HA ALA A 12 4.237 8.007 -0.799 1.00 0.37 H new ATOM 0 HB1 ALA A 12 5.388 6.432 0.749 1.00 0.43 H new ATOM 0 HB2 ALA A 12 6.504 6.915 -0.550 1.00 0.43 H new ATOM 0 HB3 ALA A 12 6.648 7.647 1.065 1.00 0.43 H new ATOM 199 N ILE A 13 4.911 9.750 1.863 1.00 0.32 N ATOM 200 CA ILE A 13 4.299 10.370 3.069 1.00 0.33 C ATOM 201 C ILE A 13 3.537 11.658 2.700 1.00 0.30 C ATOM 202 O ILE A 13 2.775 12.172 3.500 1.00 0.32 O ATOM 203 CB ILE A 13 5.473 10.670 4.010 1.00 0.38 C ATOM 204 CG1 ILE A 13 4.957 10.802 5.446 1.00 0.44 C ATOM 205 CG2 ILE A 13 6.148 11.978 3.595 1.00 0.36 C ATOM 206 CD1 ILE A 13 6.142 10.882 6.410 1.00 0.70 C ATOM 0 H ILE A 13 5.877 10.028 1.688 1.00 0.32 H new ATOM 0 HA ILE A 13 3.568 9.711 3.537 1.00 0.33 H new ATOM 0 HB ILE A 13 6.195 9.855 3.952 1.00 0.38 H new ATOM 0 HG12 ILE A 13 4.337 11.694 5.540 1.00 0.44 H new ATOM 0 HG13 ILE A 13 4.327 9.948 5.697 1.00 0.44 H new ATOM 0 HG21 ILE A 13 6.981 12.187 4.266 1.00 0.36 H new ATOM 0 HG22 ILE A 13 6.519 11.888 2.574 1.00 0.36 H new ATOM 0 HG23 ILE A 13 5.426 12.793 3.649 1.00 0.36 H new ATOM 0 HD11 ILE A 13 5.774 10.976 7.432 1.00 0.70 H new ATOM 0 HD12 ILE A 13 6.744 9.977 6.323 1.00 0.70 H new ATOM 0 HD13 ILE A 13 6.754 11.750 6.163 1.00 0.70 H new ATOM 218 N ARG A 14 3.756 12.190 1.506 1.00 0.28 N ATOM 219 CA ARG A 14 3.056 13.465 1.078 1.00 0.29 C ATOM 220 C ARG A 14 1.635 13.481 1.631 1.00 0.28 C ATOM 221 O ARG A 14 1.176 14.462 2.175 1.00 0.32 O ATOM 222 CB ARG A 14 3.036 13.438 -0.460 1.00 0.30 C ATOM 223 CG ARG A 14 1.740 14.084 -0.982 1.00 0.29 C ATOM 224 CD ARG A 14 1.948 14.599 -2.408 1.00 0.33 C ATOM 225 NE ARG A 14 0.638 15.220 -2.781 1.00 0.34 N ATOM 226 CZ ARG A 14 0.607 16.313 -3.484 1.00 0.39 C ATOM 227 NH1 ARG A 14 0.622 17.468 -2.894 1.00 0.43 N ATOM 228 NH2 ARG A 14 0.557 16.246 -4.775 1.00 0.45 N ATOM 0 H ARG A 14 4.389 11.797 0.809 1.00 0.28 H new ATOM 0 HA ARG A 14 3.563 14.355 1.450 1.00 0.29 H new ATOM 0 HB2 ARG A 14 3.902 13.972 -0.852 1.00 0.30 H new ATOM 0 HB3 ARG A 14 3.108 12.410 -0.815 1.00 0.30 H new ATOM 0 HG2 ARG A 14 0.929 13.356 -0.964 1.00 0.29 H new ATOM 0 HG3 ARG A 14 1.445 14.906 -0.329 1.00 0.29 H new ATOM 0 HD2 ARG A 14 2.758 15.327 -2.452 1.00 0.33 H new ATOM 0 HD3 ARG A 14 2.210 13.788 -3.088 1.00 0.33 H new ATOM 0 HE ARG A 14 -0.234 14.784 -2.482 1.00 0.34 H new ATOM 0 HH11 ARG A 14 0.658 17.520 -1.876 1.00 0.43 H new ATOM 0 HH12 ARG A 14 0.598 18.324 -3.448 1.00 0.43 H new ATOM 0 HH21 ARG A 14 0.542 15.337 -5.238 1.00 0.45 H new ATOM 0 HH22 ARG A 14 0.533 17.102 -5.330 1.00 0.45 H new ATOM 465 N LEU A 29 -7.483 4.775 2.524 1.00 0.33 N ATOM 466 CA LEU A 29 -8.396 3.596 2.422 1.00 0.37 C ATOM 467 C LEU A 29 -7.960 2.797 1.208 1.00 0.37 C ATOM 468 O LEU A 29 -7.814 1.590 1.248 1.00 0.41 O ATOM 469 CB LEU A 29 -9.802 4.161 2.203 1.00 0.38 C ATOM 470 CG LEU A 29 -10.090 5.255 3.219 1.00 0.39 C ATOM 471 CD1 LEU A 29 -11.466 5.860 2.946 1.00 0.42 C ATOM 472 CD2 LEU A 29 -10.061 4.674 4.633 1.00 0.44 C ATOM 0 HA LEU A 29 -8.376 2.958 3.306 1.00 0.37 H new ATOM 0 HB2 LEU A 29 -9.888 4.561 1.193 1.00 0.38 H new ATOM 0 HB3 LEU A 29 -10.541 3.365 2.295 1.00 0.38 H new ATOM 0 HG LEU A 29 -9.328 6.029 3.133 1.00 0.39 H new ATOM 0 HD11 LEU A 29 -11.670 6.644 3.675 1.00 0.42 H new ATOM 0 HD12 LEU A 29 -11.484 6.285 1.942 1.00 0.42 H new ATOM 0 HD13 LEU A 29 -12.227 5.084 3.025 1.00 0.42 H new ATOM 0 HD21 LEU A 29 -10.268 5.464 5.355 1.00 0.44 H new ATOM 0 HD22 LEU A 29 -10.817 3.894 4.721 1.00 0.44 H new ATOM 0 HD23 LEU A 29 -9.077 4.250 4.832 1.00 0.44 H new ATOM 484 N GLN A 30 -7.727 3.497 0.127 1.00 0.36 N ATOM 485 CA GLN A 30 -7.265 2.823 -1.121 1.00 0.38 C ATOM 486 C GLN A 30 -5.979 2.043 -0.831 1.00 0.39 C ATOM 487 O GLN A 30 -5.840 0.894 -1.206 1.00 0.42 O ATOM 488 CB GLN A 30 -7.007 3.954 -2.123 1.00 0.37 C ATOM 489 CG GLN A 30 -8.300 4.268 -2.887 1.00 0.40 C ATOM 490 CD GLN A 30 -8.439 5.780 -3.079 1.00 0.37 C ATOM 491 OE1 GLN A 30 -9.451 6.356 -2.732 1.00 0.39 O ATOM 492 NE2 GLN A 30 -7.465 6.451 -3.621 1.00 0.39 N ATOM 0 H GLN A 30 -7.837 4.509 0.056 1.00 0.36 H new ATOM 0 HA GLN A 30 -7.994 2.112 -1.510 1.00 0.38 H new ATOM 0 HB2 GLN A 30 -6.656 4.844 -1.600 1.00 0.37 H new ATOM 0 HB3 GLN A 30 -6.222 3.664 -2.821 1.00 0.37 H new ATOM 0 HG2 GLN A 30 -8.290 3.769 -3.856 1.00 0.40 H new ATOM 0 HG3 GLN A 30 -9.159 3.882 -2.339 1.00 0.40 H new ATOM 0 HE21 GLN A 30 -6.615 5.969 -3.913 1.00 0.39 H new ATOM 0 HE22 GLN A 30 -7.552 7.459 -3.754 1.00 0.39 H new ATOM 501 N ASN A 31 -5.057 2.662 -0.137 1.00 0.38 N ATOM 502 CA ASN A 31 -3.773 1.981 0.224 1.00 0.40 C ATOM 503 C ASN A 31 -4.078 0.658 0.936 1.00 0.41 C ATOM 504 O ASN A 31 -3.559 -0.383 0.588 1.00 0.43 O ATOM 505 CB ASN A 31 -3.068 2.960 1.179 1.00 0.40 C ATOM 506 CG ASN A 31 -1.551 2.916 0.970 1.00 0.41 C ATOM 507 OD1 ASN A 31 -0.895 3.937 1.014 1.00 0.42 O ATOM 508 ND2 ASN A 31 -0.959 1.777 0.759 1.00 0.48 N ATOM 0 H ASN A 31 -5.139 3.621 0.199 1.00 0.38 H new ATOM 0 HA ASN A 31 -3.158 1.746 -0.644 1.00 0.40 H new ATOM 0 HB2 ASN A 31 -3.435 3.972 1.008 1.00 0.40 H new ATOM 0 HB3 ASN A 31 -3.306 2.705 2.212 1.00 0.40 H new ATOM 0 HD21 ASN A 31 0.052 1.744 0.631 1.00 0.48 H new ATOM 0 HD22 ASN A 31 -1.506 0.917 0.721 1.00 0.48 H new ATOM 515 N LEU A 32 -4.941 0.704 1.908 1.00 0.41 N ATOM 516 CA LEU A 32 -5.335 -0.522 2.645 1.00 0.43 C ATOM 517 C LEU A 32 -6.153 -1.431 1.728 1.00 0.42 C ATOM 518 O LEU A 32 -5.986 -2.627 1.731 1.00 0.43 O ATOM 519 CB LEU A 32 -6.176 -0.018 3.825 1.00 0.45 C ATOM 520 CG LEU A 32 -6.800 -1.202 4.570 1.00 0.54 C ATOM 521 CD1 LEU A 32 -6.266 -1.251 6.002 1.00 0.97 C ATOM 522 CD2 LEU A 32 -8.319 -1.030 4.604 1.00 0.90 C ATOM 0 H LEU A 32 -5.398 1.558 2.228 1.00 0.41 H new ATOM 0 HA LEU A 32 -4.481 -1.107 2.987 1.00 0.43 H new ATOM 0 HB2 LEU A 32 -5.552 0.562 4.505 1.00 0.45 H new ATOM 0 HB3 LEU A 32 -6.959 0.649 3.465 1.00 0.45 H new ATOM 0 HG LEU A 32 -6.543 -2.129 4.057 1.00 0.54 H new ATOM 0 HD11 LEU A 32 -6.713 -2.095 6.528 1.00 0.97 H new ATOM 0 HD12 LEU A 32 -5.182 -1.368 5.982 1.00 0.97 H new ATOM 0 HD13 LEU A 32 -6.522 -0.325 6.518 1.00 0.97 H new ATOM 0 HD21 LEU A 32 -8.769 -1.870 5.133 1.00 0.90 H new ATOM 0 HD22 LEU A 32 -8.569 -0.102 5.118 1.00 0.90 H new ATOM 0 HD23 LEU A 32 -8.704 -0.995 3.585 1.00 0.90 H new ATOM 534 N PHE A 33 -7.030 -0.868 0.941 1.00 0.42 N ATOM 535 CA PHE A 33 -7.863 -1.707 0.022 1.00 0.44 C ATOM 536 C PHE A 33 -6.966 -2.525 -0.917 1.00 0.44 C ATOM 537 O PHE A 33 -7.147 -3.719 -1.064 1.00 0.45 O ATOM 538 CB PHE A 33 -8.711 -0.710 -0.776 1.00 0.46 C ATOM 539 CG PHE A 33 -10.153 -0.803 -0.333 1.00 0.50 C ATOM 540 CD1 PHE A 33 -10.595 -0.070 0.775 1.00 0.52 C ATOM 541 CD2 PHE A 33 -11.047 -1.622 -1.033 1.00 0.59 C ATOM 542 CE1 PHE A 33 -11.931 -0.157 1.184 1.00 0.58 C ATOM 543 CE2 PHE A 33 -12.383 -1.708 -0.623 1.00 0.65 C ATOM 544 CZ PHE A 33 -12.825 -0.975 0.485 1.00 0.62 C ATOM 0 H PHE A 33 -7.208 0.135 0.892 1.00 0.42 H new ATOM 0 HA PHE A 33 -8.481 -2.420 0.568 1.00 0.44 H new ATOM 0 HB2 PHE A 33 -8.338 0.303 -0.625 1.00 0.46 H new ATOM 0 HB3 PHE A 33 -8.633 -0.922 -1.842 1.00 0.46 H new ATOM 0 HD1 PHE A 33 -9.905 0.562 1.314 1.00 0.52 H new ATOM 0 HD2 PHE A 33 -10.707 -2.187 -1.888 1.00 0.59 H new ATOM 0 HE1 PHE A 33 -12.272 0.408 2.039 1.00 0.58 H new ATOM 0 HE2 PHE A 33 -13.073 -2.340 -1.162 1.00 0.65 H new ATOM 0 HZ PHE A 33 -13.856 -1.041 0.800 1.00 0.62 H new ATOM 554 N ILE A 34 -5.989 -1.907 -1.537 1.00 0.44 N ATOM 555 CA ILE A 34 -5.080 -2.676 -2.440 1.00 0.46 C ATOM 556 C ILE A 34 -4.062 -3.481 -1.614 1.00 0.45 C ATOM 557 O ILE A 34 -3.695 -4.584 -1.973 1.00 0.47 O ATOM 558 CB ILE A 34 -4.392 -1.626 -3.323 1.00 0.48 C ATOM 559 CG1 ILE A 34 -3.594 -0.635 -2.452 1.00 0.47 C ATOM 560 CG2 ILE A 34 -5.453 -0.880 -4.143 1.00 0.52 C ATOM 561 CD1 ILE A 34 -3.618 0.762 -3.076 1.00 0.49 C ATOM 0 H ILE A 34 -5.784 -0.911 -1.457 1.00 0.44 H new ATOM 0 HA ILE A 34 -5.619 -3.402 -3.048 1.00 0.46 H new ATOM 0 HB ILE A 34 -3.697 -2.123 -4.000 1.00 0.48 H new ATOM 0 HG12 ILE A 34 -4.018 -0.599 -1.449 1.00 0.47 H new ATOM 0 HG13 ILE A 34 -2.564 -0.977 -2.351 1.00 0.47 H new ATOM 0 HG21 ILE A 34 -4.968 -0.133 -4.772 1.00 0.52 H new ATOM 0 HG22 ILE A 34 -5.992 -1.589 -4.772 1.00 0.52 H new ATOM 0 HG23 ILE A 34 -6.154 -0.387 -3.469 1.00 0.52 H new ATOM 0 HD11 ILE A 34 -3.050 1.450 -2.450 1.00 0.49 H new ATOM 0 HD12 ILE A 34 -3.172 0.724 -4.070 1.00 0.49 H new ATOM 0 HD13 ILE A 34 -4.649 1.108 -3.154 1.00 0.49 H new ATOM 573 N ASN A 35 -3.622 -2.949 -0.493 1.00 0.44 N ATOM 574 CA ASN A 35 -2.653 -3.683 0.362 1.00 0.46 C ATOM 575 C ASN A 35 -3.363 -4.852 1.028 1.00 0.44 C ATOM 576 O ASN A 35 -2.882 -5.971 1.029 1.00 0.46 O ATOM 577 CB ASN A 35 -2.184 -2.658 1.401 1.00 0.48 C ATOM 578 CG ASN A 35 -1.074 -3.257 2.257 1.00 0.56 C ATOM 579 OD1 ASN A 35 -1.318 -3.721 3.349 1.00 0.62 O ATOM 580 ND2 ASN A 35 0.144 -3.266 1.808 1.00 0.72 N ATOM 0 H ASN A 35 -3.899 -2.033 -0.140 1.00 0.44 H new ATOM 0 HA ASN A 35 -1.811 -4.091 -0.197 1.00 0.46 H new ATOM 0 HB2 ASN A 35 -1.824 -1.759 0.901 1.00 0.48 H new ATOM 0 HB3 ASN A 35 -3.021 -2.358 2.032 1.00 0.48 H new ATOM 0 HD21 ASN A 35 0.893 -3.663 2.374 1.00 0.72 H new ATOM 0 HD22 ASN A 35 0.352 -2.876 0.889 1.00 0.72 H new ATOM 587 N PHE A 36 -4.518 -4.596 1.579 1.00 0.43 N ATOM 588 CA PHE A 36 -5.283 -5.690 2.239 1.00 0.43 C ATOM 589 C PHE A 36 -5.602 -6.790 1.220 1.00 0.41 C ATOM 590 O PHE A 36 -5.394 -7.963 1.469 1.00 0.42 O ATOM 591 CB PHE A 36 -6.565 -5.038 2.770 1.00 0.45 C ATOM 592 CG PHE A 36 -7.440 -6.081 3.423 1.00 0.54 C ATOM 593 CD1 PHE A 36 -7.064 -6.647 4.646 1.00 0.70 C ATOM 594 CD2 PHE A 36 -8.630 -6.482 2.803 1.00 0.63 C ATOM 595 CE1 PHE A 36 -7.877 -7.615 5.249 1.00 0.84 C ATOM 596 CE2 PHE A 36 -9.442 -7.449 3.405 1.00 0.78 C ATOM 597 CZ PHE A 36 -9.066 -8.016 4.628 1.00 0.86 C ATOM 0 H PHE A 36 -4.964 -3.679 1.600 1.00 0.43 H new ATOM 0 HA PHE A 36 -4.721 -6.159 3.046 1.00 0.43 H new ATOM 0 HB2 PHE A 36 -6.316 -4.258 3.489 1.00 0.45 H new ATOM 0 HB3 PHE A 36 -7.104 -4.558 1.953 1.00 0.45 H new ATOM 0 HD1 PHE A 36 -6.147 -6.337 5.125 1.00 0.70 H new ATOM 0 HD2 PHE A 36 -8.921 -6.044 1.859 1.00 0.63 H new ATOM 0 HE1 PHE A 36 -7.587 -8.052 6.193 1.00 0.84 H new ATOM 0 HE2 PHE A 36 -10.359 -7.758 2.926 1.00 0.78 H new ATOM 0 HZ PHE A 36 -9.693 -8.763 5.093 1.00 0.86 H new ATOM 607 N ALA A 37 -6.082 -6.407 0.067 1.00 0.41 N ATOM 608 CA ALA A 37 -6.399 -7.408 -0.994 1.00 0.42 C ATOM 609 C ALA A 37 -5.124 -8.163 -1.392 1.00 0.42 C ATOM 610 O ALA A 37 -5.116 -9.378 -1.485 1.00 0.43 O ATOM 611 CB ALA A 37 -6.939 -6.587 -2.169 1.00 0.46 C ATOM 0 H ALA A 37 -6.269 -5.437 -0.187 1.00 0.41 H new ATOM 0 HA ALA A 37 -7.121 -8.155 -0.664 1.00 0.42 H new ATOM 0 HB1 ALA A 37 -7.195 -7.254 -2.992 1.00 0.46 H new ATOM 0 HB2 ALA A 37 -7.828 -6.042 -1.853 1.00 0.46 H new ATOM 0 HB3 ALA A 37 -6.178 -5.880 -2.499 1.00 0.46 H new ATOM 617 N LEU A 38 -4.041 -7.453 -1.612 1.00 0.44 N ATOM 618 CA LEU A 38 -2.762 -8.133 -1.984 1.00 0.48 C ATOM 619 C LEU A 38 -2.342 -9.090 -0.865 1.00 0.46 C ATOM 620 O LEU A 38 -2.029 -10.239 -1.111 1.00 0.47 O ATOM 621 CB LEU A 38 -1.736 -7.004 -2.158 1.00 0.54 C ATOM 622 CG LEU A 38 -1.780 -6.480 -3.596 1.00 0.62 C ATOM 623 CD1 LEU A 38 -1.118 -5.103 -3.660 1.00 0.68 C ATOM 624 CD2 LEU A 38 -1.027 -7.445 -4.513 1.00 0.80 C ATOM 0 H LEU A 38 -3.990 -6.436 -1.550 1.00 0.44 H new ATOM 0 HA LEU A 38 -2.854 -8.726 -2.894 1.00 0.48 H new ATOM 0 HB2 LEU A 38 -1.950 -6.195 -1.460 1.00 0.54 H new ATOM 0 HB3 LEU A 38 -0.736 -7.370 -1.925 1.00 0.54 H new ATOM 0 HG LEU A 38 -2.818 -6.401 -3.920 1.00 0.62 H new ATOM 0 HD11 LEU A 38 -1.150 -4.731 -4.684 1.00 0.68 H new ATOM 0 HD12 LEU A 38 -1.651 -4.412 -3.006 1.00 0.68 H new ATOM 0 HD13 LEU A 38 -0.081 -5.183 -3.335 1.00 0.68 H new ATOM 0 HD21 LEU A 38 -1.058 -7.073 -5.537 1.00 0.80 H new ATOM 0 HD22 LEU A 38 0.010 -7.523 -4.186 1.00 0.80 H new ATOM 0 HD23 LEU A 38 -1.496 -8.428 -4.470 1.00 0.80 H new ATOM 636 N ILE A 39 -2.362 -8.641 0.366 1.00 0.45 N ATOM 637 CA ILE A 39 -1.994 -9.552 1.492 1.00 0.47 C ATOM 638 C ILE A 39 -2.992 -10.717 1.531 1.00 0.42 C ATOM 639 O ILE A 39 -2.616 -11.868 1.662 1.00 0.44 O ATOM 640 CB ILE A 39 -2.095 -8.693 2.758 1.00 0.50 C ATOM 641 CG1 ILE A 39 -0.912 -7.721 2.812 1.00 0.57 C ATOM 642 CG2 ILE A 39 -2.063 -9.591 3.998 1.00 0.56 C ATOM 643 CD1 ILE A 39 -1.176 -6.656 3.878 1.00 0.60 C ATOM 0 H ILE A 39 -2.615 -7.691 0.638 1.00 0.45 H new ATOM 0 HA ILE A 39 -0.996 -9.978 1.391 1.00 0.47 H new ATOM 0 HB ILE A 39 -3.031 -8.135 2.737 1.00 0.50 H new ATOM 0 HG12 ILE A 39 0.006 -8.261 3.042 1.00 0.57 H new ATOM 0 HG13 ILE A 39 -0.770 -7.250 1.839 1.00 0.57 H new ATOM 0 HG21 ILE A 39 -2.135 -8.976 4.895 1.00 0.56 H new ATOM 0 HG22 ILE A 39 -2.902 -10.286 3.966 1.00 0.56 H new ATOM 0 HG23 ILE A 39 -1.129 -10.152 4.017 1.00 0.56 H new ATOM 0 HD11 ILE A 39 -0.335 -5.964 3.917 1.00 0.60 H new ATOM 0 HD12 ILE A 39 -2.085 -6.109 3.628 1.00 0.60 H new ATOM 0 HD13 ILE A 39 -1.297 -7.136 4.849 1.00 0.60 H new ATOM 655 N LEU A 40 -4.264 -10.422 1.389 1.00 0.39 N ATOM 656 CA LEU A 40 -5.294 -11.499 1.390 1.00 0.38 C ATOM 657 C LEU A 40 -5.036 -12.469 0.230 1.00 0.36 C ATOM 658 O LEU A 40 -5.035 -13.675 0.412 1.00 0.38 O ATOM 659 CB LEU A 40 -6.632 -10.774 1.206 1.00 0.41 C ATOM 660 CG LEU A 40 -7.783 -11.713 1.582 1.00 0.60 C ATOM 661 CD1 LEU A 40 -8.774 -10.976 2.483 1.00 0.94 C ATOM 662 CD2 LEU A 40 -8.498 -12.172 0.313 1.00 1.01 C ATOM 0 H LEU A 40 -4.629 -9.477 1.272 1.00 0.39 H new ATOM 0 HA LEU A 40 -5.280 -12.088 2.307 1.00 0.38 H new ATOM 0 HB2 LEU A 40 -6.661 -9.880 1.829 1.00 0.41 H new ATOM 0 HB3 LEU A 40 -6.740 -10.446 0.172 1.00 0.41 H new ATOM 0 HG LEU A 40 -7.385 -12.578 2.112 1.00 0.60 H new ATOM 0 HD11 LEU A 40 -9.592 -11.646 2.749 1.00 0.94 H new ATOM 0 HD12 LEU A 40 -8.266 -10.646 3.389 1.00 0.94 H new ATOM 0 HD13 LEU A 40 -9.172 -10.110 1.954 1.00 0.94 H new ATOM 0 HD21 LEU A 40 -9.317 -12.840 0.578 1.00 1.01 H new ATOM 0 HD22 LEU A 40 -8.894 -11.305 -0.216 1.00 1.01 H new ATOM 0 HD23 LEU A 40 -7.794 -12.699 -0.331 1.00 1.01 H new ATOM 674 N ILE A 41 -4.799 -11.960 -0.959 1.00 0.35 N ATOM 675 CA ILE A 41 -4.530 -12.872 -2.112 1.00 0.37 C ATOM 676 C ILE A 41 -3.187 -13.595 -1.903 1.00 0.37 C ATOM 677 O ILE A 41 -3.072 -14.773 -2.168 1.00 0.39 O ATOM 678 CB ILE A 41 -4.539 -11.969 -3.366 1.00 0.44 C ATOM 679 CG1 ILE A 41 -5.059 -12.763 -4.568 1.00 0.52 C ATOM 680 CG2 ILE A 41 -3.135 -11.454 -3.686 1.00 0.53 C ATOM 681 CD1 ILE A 41 -6.028 -11.897 -5.376 1.00 0.79 C ATOM 0 H ILE A 41 -4.781 -10.964 -1.176 1.00 0.35 H new ATOM 0 HA ILE A 41 -5.276 -13.660 -2.216 1.00 0.37 H new ATOM 0 HB ILE A 41 -5.189 -11.118 -3.163 1.00 0.44 H new ATOM 0 HG12 ILE A 41 -4.226 -13.077 -5.197 1.00 0.52 H new ATOM 0 HG13 ILE A 41 -5.562 -13.669 -4.228 1.00 0.52 H new ATOM 0 HG21 ILE A 41 -3.173 -10.822 -4.573 1.00 0.53 H new ATOM 0 HG22 ILE A 41 -2.759 -10.874 -2.843 1.00 0.53 H new ATOM 0 HG23 ILE A 41 -2.471 -12.298 -3.870 1.00 0.53 H new ATOM 0 HD11 ILE A 41 -6.397 -12.464 -6.231 1.00 0.79 H new ATOM 0 HD12 ILE A 41 -6.867 -11.605 -4.745 1.00 0.79 H new ATOM 0 HD13 ILE A 41 -5.511 -11.004 -5.728 1.00 0.79 H new ATOM 693 N PHE A 42 -2.183 -12.909 -1.400 1.00 0.40 N ATOM 694 CA PHE A 42 -0.861 -13.575 -1.150 1.00 0.46 C ATOM 695 C PHE A 42 -1.021 -14.694 -0.108 1.00 0.43 C ATOM 696 O PHE A 42 -0.392 -15.732 -0.193 1.00 0.47 O ATOM 697 CB PHE A 42 0.056 -12.471 -0.599 1.00 0.53 C ATOM 698 CG PHE A 42 1.291 -12.349 -1.460 1.00 1.18 C ATOM 699 CD1 PHE A 42 2.421 -13.128 -1.182 1.00 1.95 C ATOM 700 CD2 PHE A 42 1.306 -11.454 -2.537 1.00 1.83 C ATOM 701 CE1 PHE A 42 3.565 -13.011 -1.980 1.00 2.76 C ATOM 702 CE2 PHE A 42 2.452 -11.339 -3.333 1.00 2.65 C ATOM 703 CZ PHE A 42 3.580 -12.117 -3.056 1.00 2.99 C ATOM 0 H PHE A 42 -2.222 -11.920 -1.153 1.00 0.40 H new ATOM 0 HA PHE A 42 -0.457 -14.027 -2.056 1.00 0.46 H new ATOM 0 HB2 PHE A 42 -0.478 -11.521 -0.577 1.00 0.53 H new ATOM 0 HB3 PHE A 42 0.340 -12.701 0.428 1.00 0.53 H new ATOM 0 HD1 PHE A 42 2.410 -13.819 -0.352 1.00 1.95 H new ATOM 0 HD2 PHE A 42 0.435 -10.853 -2.753 1.00 1.83 H new ATOM 0 HE1 PHE A 42 4.437 -13.611 -1.765 1.00 2.76 H new ATOM 0 HE2 PHE A 42 2.465 -10.648 -4.163 1.00 2.65 H new ATOM 0 HZ PHE A 42 4.462 -12.028 -3.672 1.00 2.99 H new ATOM 713 N LEU A 43 -1.871 -14.485 0.867 1.00 0.39 N ATOM 714 CA LEU A 43 -2.097 -15.518 1.920 1.00 0.42 C ATOM 715 C LEU A 43 -2.951 -16.642 1.334 1.00 0.38 C ATOM 716 O LEU A 43 -2.639 -17.810 1.476 1.00 0.43 O ATOM 717 CB LEU A 43 -2.788 -14.768 3.084 1.00 0.46 C ATOM 718 CG LEU A 43 -4.213 -15.287 3.344 1.00 0.48 C ATOM 719 CD1 LEU A 43 -4.152 -16.602 4.120 1.00 0.59 C ATOM 720 CD2 LEU A 43 -4.982 -14.254 4.170 1.00 0.56 C ATOM 0 H LEU A 43 -2.422 -13.634 0.978 1.00 0.39 H new ATOM 0 HA LEU A 43 -1.183 -15.990 2.281 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -2.192 -14.878 3.990 1.00 0.46 H new ATOM 0 HB3 LEU A 43 -2.827 -13.703 2.856 1.00 0.46 H new ATOM 0 HG LEU A 43 -4.716 -15.452 2.391 1.00 0.48 H new ATOM 0 HD11 LEU A 43 -5.164 -16.965 4.301 1.00 0.59 H new ATOM 0 HD12 LEU A 43 -3.600 -17.341 3.540 1.00 0.59 H new ATOM 0 HD13 LEU A 43 -3.649 -16.439 5.073 1.00 0.59 H new ATOM 0 HD21 LEU A 43 -5.993 -14.617 4.357 1.00 0.56 H new ATOM 0 HD22 LEU A 43 -4.472 -14.095 5.120 1.00 0.56 H new ATOM 0 HD23 LEU A 43 -5.030 -13.313 3.622 1.00 0.56 H new ATOM 732 N LEU A 44 -4.000 -16.295 0.634 1.00 0.33 N ATOM 733 CA LEU A 44 -4.834 -17.343 -0.003 1.00 0.36 C ATOM 734 C LEU A 44 -3.979 -18.053 -1.063 1.00 0.36 C ATOM 735 O LEU A 44 -4.116 -19.240 -1.293 1.00 0.40 O ATOM 736 CB LEU A 44 -6.048 -16.596 -0.606 1.00 0.40 C ATOM 737 CG LEU A 44 -6.018 -16.609 -2.141 1.00 0.42 C ATOM 738 CD1 LEU A 44 -6.443 -17.986 -2.657 1.00 0.51 C ATOM 739 CD2 LEU A 44 -6.993 -15.557 -2.672 1.00 0.48 C ATOM 0 H LEU A 44 -4.310 -15.335 0.480 1.00 0.33 H new ATOM 0 HA LEU A 44 -5.188 -18.111 0.684 1.00 0.36 H new ATOM 0 HB2 LEU A 44 -6.971 -17.059 -0.256 1.00 0.40 H new ATOM 0 HB3 LEU A 44 -6.054 -15.565 -0.251 1.00 0.40 H new ATOM 0 HG LEU A 44 -5.007 -16.389 -2.482 1.00 0.42 H new ATOM 0 HD11 LEU A 44 -6.420 -17.989 -3.747 1.00 0.51 H new ATOM 0 HD12 LEU A 44 -5.758 -18.744 -2.277 1.00 0.51 H new ATOM 0 HD13 LEU A 44 -7.454 -18.207 -2.315 1.00 0.51 H new ATOM 0 HD21 LEU A 44 -6.976 -15.562 -3.762 1.00 0.48 H new ATOM 0 HD22 LEU A 44 -8.000 -15.786 -2.324 1.00 0.48 H new ATOM 0 HD23 LEU A 44 -6.699 -14.572 -2.309 1.00 0.48 H new ATOM 751 N LEU A 45 -3.077 -17.332 -1.695 1.00 0.35 N ATOM 752 CA LEU A 45 -2.206 -17.969 -2.727 1.00 0.40 C ATOM 753 C LEU A 45 -1.160 -18.864 -2.063 1.00 0.43 C ATOM 754 O LEU A 45 -0.986 -20.008 -2.442 1.00 0.48 O ATOM 755 CB LEU A 45 -1.536 -16.809 -3.472 1.00 0.44 C ATOM 756 CG LEU A 45 -2.410 -16.375 -4.651 1.00 0.50 C ATOM 757 CD1 LEU A 45 -1.916 -15.029 -5.180 1.00 0.56 C ATOM 758 CD2 LEU A 45 -2.321 -17.418 -5.763 1.00 0.66 C ATOM 0 H LEU A 45 -2.911 -16.338 -1.539 1.00 0.35 H new ATOM 0 HA LEU A 45 -2.777 -18.603 -3.405 1.00 0.40 H new ATOM 0 HB2 LEU A 45 -1.382 -15.970 -2.794 1.00 0.44 H new ATOM 0 HB3 LEU A 45 -0.553 -17.114 -3.830 1.00 0.44 H new ATOM 0 HG LEU A 45 -3.445 -16.282 -4.321 1.00 0.50 H new ATOM 0 HD11 LEU A 45 -2.537 -14.718 -6.020 1.00 0.56 H new ATOM 0 HD12 LEU A 45 -1.976 -14.282 -4.388 1.00 0.56 H new ATOM 0 HD13 LEU A 45 -0.882 -15.125 -5.510 1.00 0.56 H new ATOM 0 HD21 LEU A 45 -2.944 -17.109 -6.603 1.00 0.66 H new ATOM 0 HD22 LEU A 45 -1.286 -17.510 -6.093 1.00 0.66 H new ATOM 0 HD23 LEU A 45 -2.670 -18.380 -5.388 1.00 0.66 H new ATOM 770 N ILE A 46 -0.481 -18.369 -1.063 1.00 0.45 N ATOM 771 CA ILE A 46 0.535 -19.220 -0.367 1.00 0.52 C ATOM 772 C ILE A 46 -0.176 -20.402 0.309 1.00 0.51 C ATOM 773 O ILE A 46 0.316 -21.514 0.301 1.00 0.57 O ATOM 774 CB ILE A 46 1.245 -18.303 0.650 1.00 0.58 C ATOM 775 CG1 ILE A 46 2.596 -18.919 1.029 1.00 0.74 C ATOM 776 CG2 ILE A 46 0.400 -18.135 1.916 1.00 0.58 C ATOM 777 CD1 ILE A 46 3.711 -17.906 0.772 1.00 1.18 C ATOM 0 H ILE A 46 -0.582 -17.422 -0.699 1.00 0.45 H new ATOM 0 HA ILE A 46 1.270 -19.644 -1.051 1.00 0.52 H new ATOM 0 HB ILE A 46 1.389 -17.324 0.192 1.00 0.58 H new ATOM 0 HG12 ILE A 46 2.592 -19.212 2.079 1.00 0.74 H new ATOM 0 HG13 ILE A 46 2.771 -19.823 0.446 1.00 0.74 H new ATOM 0 HG21 ILE A 46 0.922 -17.484 2.618 1.00 0.58 H new ATOM 0 HG22 ILE A 46 -0.561 -17.692 1.656 1.00 0.58 H new ATOM 0 HG23 ILE A 46 0.237 -19.109 2.377 1.00 0.58 H new ATOM 0 HD11 ILE A 46 4.671 -18.346 1.042 1.00 1.18 H new ATOM 0 HD12 ILE A 46 3.720 -17.635 -0.284 1.00 1.18 H new ATOM 0 HD13 ILE A 46 3.538 -17.014 1.374 1.00 1.18 H new ATOM 789 N ALA A 47 -1.349 -20.174 0.860 1.00 0.47 N ATOM 790 CA ALA A 47 -2.110 -21.285 1.504 1.00 0.52 C ATOM 791 C ALA A 47 -2.460 -22.349 0.453 1.00 0.53 C ATOM 792 O ALA A 47 -2.322 -23.534 0.692 1.00 0.59 O ATOM 793 CB ALA A 47 -3.376 -20.632 2.064 1.00 0.54 C ATOM 0 H ALA A 47 -1.808 -19.264 0.889 1.00 0.47 H new ATOM 0 HA ALA A 47 -1.540 -21.785 2.288 1.00 0.52 H new ATOM 0 HB1 ALA A 47 -3.989 -21.388 2.554 1.00 0.54 H new ATOM 0 HB2 ALA A 47 -3.100 -19.864 2.787 1.00 0.54 H new ATOM 0 HB3 ALA A 47 -3.942 -20.178 1.250 1.00 0.54 H new ATOM 799 N ILE A 48 -2.896 -21.936 -0.719 1.00 0.50 N ATOM 800 CA ILE A 48 -3.232 -22.930 -1.784 1.00 0.56 C ATOM 801 C ILE A 48 -1.973 -23.727 -2.155 1.00 0.59 C ATOM 802 O ILE A 48 -2.005 -24.939 -2.270 1.00 0.67 O ATOM 803 CB ILE A 48 -3.737 -22.099 -2.974 1.00 0.58 C ATOM 804 CG1 ILE A 48 -5.178 -21.640 -2.707 1.00 0.62 C ATOM 805 CG2 ILE A 48 -3.704 -22.940 -4.254 1.00 0.67 C ATOM 806 CD1 ILE A 48 -6.113 -22.852 -2.643 1.00 0.74 C ATOM 0 H ILE A 48 -3.031 -20.959 -0.978 1.00 0.50 H new ATOM 0 HA ILE A 48 -3.984 -23.651 -1.465 1.00 0.56 H new ATOM 0 HB ILE A 48 -3.091 -21.230 -3.098 1.00 0.58 H new ATOM 0 HG12 ILE A 48 -5.224 -21.086 -1.770 1.00 0.62 H new ATOM 0 HG13 ILE A 48 -5.504 -20.961 -3.495 1.00 0.62 H new ATOM 0 HG21 ILE A 48 -4.064 -22.342 -5.091 1.00 0.67 H new ATOM 0 HG22 ILE A 48 -2.682 -23.263 -4.451 1.00 0.67 H new ATOM 0 HG23 ILE A 48 -4.343 -23.814 -4.131 1.00 0.67 H new ATOM 0 HD11 ILE A 48 -7.132 -22.516 -2.453 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -6.079 -23.389 -3.591 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -5.794 -23.515 -1.839 1.00 0.74 H new ATOM 818 N ILE A 49 -0.862 -23.051 -2.323 1.00 0.57 N ATOM 819 CA ILE A 49 0.413 -23.758 -2.669 1.00 0.66 C ATOM 820 C ILE A 49 0.769 -24.775 -1.580 1.00 0.71 C ATOM 821 O ILE A 49 1.269 -25.845 -1.865 1.00 0.80 O ATOM 822 CB ILE A 49 1.476 -22.661 -2.749 1.00 0.68 C ATOM 823 CG1 ILE A 49 1.189 -21.739 -3.944 1.00 0.67 C ATOM 824 CG2 ILE A 49 2.864 -23.289 -2.915 1.00 0.80 C ATOM 825 CD1 ILE A 49 1.201 -22.548 -5.246 1.00 0.76 C ATOM 0 H ILE A 49 -0.782 -22.038 -2.235 1.00 0.57 H new ATOM 0 HA ILE A 49 0.333 -24.311 -3.605 1.00 0.66 H new ATOM 0 HB ILE A 49 1.450 -22.079 -1.828 1.00 0.68 H new ATOM 0 HG12 ILE A 49 0.221 -21.255 -3.816 1.00 0.67 H new ATOM 0 HG13 ILE A 49 1.937 -20.948 -3.991 1.00 0.67 H new ATOM 0 HG21 ILE A 49 3.615 -22.501 -2.971 1.00 0.80 H new ATOM 0 HG22 ILE A 49 3.076 -23.933 -2.062 1.00 0.80 H new ATOM 0 HG23 ILE A 49 2.889 -23.880 -3.831 1.00 0.80 H new ATOM 0 HD11 ILE A 49 0.997 -21.886 -6.088 1.00 0.76 H new ATOM 0 HD12 ILE A 49 2.179 -23.011 -5.378 1.00 0.76 H new ATOM 0 HD13 ILE A 49 0.436 -23.323 -5.200 1.00 0.76 H new