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 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 115:sc= 1.12 USER MOD Single : A 11 SER OG : rot -99:sc= -0.253 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 31 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.8!) USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 18.034 12.163 -3.038 1.00 0.85 N ATOM 46 CA LYS A 4 16.986 11.107 -3.219 1.00 0.83 C ATOM 47 C LYS A 4 16.364 10.718 -1.875 1.00 0.79 C ATOM 48 O LYS A 4 15.161 10.555 -1.764 1.00 0.75 O ATOM 49 CB LYS A 4 17.719 9.920 -3.855 1.00 0.92 C ATOM 50 CG LYS A 4 16.732 9.070 -4.667 1.00 0.94 C ATOM 51 CD LYS A 4 16.107 9.909 -5.793 1.00 0.93 C ATOM 52 CE LYS A 4 17.176 10.285 -6.825 1.00 1.02 C ATOM 53 NZ LYS A 4 16.663 11.529 -7.471 1.00 1.00 N ATOM 0 HA LYS A 4 16.162 11.453 -3.843 1.00 0.83 H new ATOM 0 HB2 LYS A 4 18.520 10.280 -4.501 1.00 0.92 H new ATOM 0 HB3 LYS A 4 18.184 9.311 -3.080 1.00 0.92 H new ATOM 0 HG2 LYS A 4 17.247 8.207 -5.090 1.00 0.94 H new ATOM 0 HG3 LYS A 4 15.949 8.685 -4.013 1.00 0.94 H new ATOM 0 HD2 LYS A 4 15.307 9.347 -6.275 1.00 0.93 H new ATOM 0 HD3 LYS A 4 15.657 10.811 -5.378 1.00 0.93 H new ATOM 0 HE2 LYS A 4 18.142 10.456 -6.350 1.00 1.02 H new ATOM 0 HE3 LYS A 4 17.317 9.489 -7.556 1.00 1.02 H new ATOM 0 HZ1 LYS A 4 17.340 11.851 -8.192 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 15.746 11.334 -7.921 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 16.545 12.271 -6.751 1.00 1.00 H new ATOM 67 N VAL A 5 17.172 10.588 -0.858 1.00 0.81 N ATOM 68 CA VAL A 5 16.638 10.226 0.497 1.00 0.80 C ATOM 69 C VAL A 5 15.549 11.221 0.915 1.00 0.72 C ATOM 70 O VAL A 5 14.495 10.845 1.395 1.00 0.70 O ATOM 71 CB VAL A 5 17.838 10.289 1.454 1.00 0.85 C ATOM 72 CG1 VAL A 5 18.483 11.678 1.413 1.00 0.86 C ATOM 73 CG2 VAL A 5 17.359 10.003 2.878 1.00 0.87 C ATOM 0 H VAL A 5 18.183 10.716 -0.902 1.00 0.81 H new ATOM 0 HA VAL A 5 16.184 9.235 0.505 1.00 0.80 H new ATOM 0 HB VAL A 5 18.574 9.547 1.146 1.00 0.85 H new ATOM 0 HG11 VAL A 5 19.331 11.705 2.097 1.00 0.86 H new ATOM 0 HG12 VAL A 5 18.826 11.890 0.400 1.00 0.86 H new ATOM 0 HG13 VAL A 5 17.751 12.428 1.713 1.00 0.86 H new ATOM 0 HG21 VAL A 5 18.206 10.046 3.562 1.00 0.87 H new ATOM 0 HG22 VAL A 5 16.619 10.748 3.169 1.00 0.87 H new ATOM 0 HG23 VAL A 5 16.910 9.011 2.918 1.00 0.87 H new ATOM 83 N GLN A 6 15.788 12.484 0.703 1.00 0.71 N ATOM 84 CA GLN A 6 14.769 13.510 1.048 1.00 0.66 C ATOM 85 C GLN A 6 13.706 13.535 -0.049 1.00 0.61 C ATOM 86 O GLN A 6 12.539 13.765 0.206 1.00 0.57 O ATOM 87 CB GLN A 6 15.527 14.839 1.099 1.00 0.71 C ATOM 88 CG GLN A 6 16.128 15.034 2.495 1.00 0.77 C ATOM 89 CD GLN A 6 16.716 16.440 2.609 1.00 0.83 C ATOM 90 OE1 GLN A 6 16.260 17.239 3.396 1.00 0.87 O ATOM 91 NE2 GLN A 6 17.720 16.777 1.854 1.00 0.87 N ATOM 0 H GLN A 6 16.651 12.851 0.303 1.00 0.71 H new ATOM 0 HA GLN A 6 14.268 13.309 1.995 1.00 0.66 H new ATOM 0 HB2 GLN A 6 16.316 14.848 0.348 1.00 0.71 H new ATOM 0 HB3 GLN A 6 14.853 15.663 0.864 1.00 0.71 H new ATOM 0 HG2 GLN A 6 15.361 14.887 3.256 1.00 0.77 H new ATOM 0 HG3 GLN A 6 16.903 14.289 2.675 1.00 0.77 H new ATOM 0 HE21 GLN A 6 18.106 16.106 1.190 1.00 0.87 H new ATOM 0 HE22 GLN A 6 18.121 17.712 1.926 1.00 0.87 H new ATOM 100 N TYR A 7 14.115 13.271 -1.263 1.00 0.63 N ATOM 101 CA TYR A 7 13.159 13.247 -2.412 1.00 0.61 C ATOM 102 C TYR A 7 12.061 12.212 -2.146 1.00 0.58 C ATOM 103 O TYR A 7 10.883 12.514 -2.196 1.00 0.54 O ATOM 104 CB TYR A 7 14.009 12.843 -3.623 1.00 0.69 C ATOM 105 CG TYR A 7 13.351 13.310 -4.901 1.00 0.70 C ATOM 106 CD1 TYR A 7 13.649 14.576 -5.417 1.00 0.78 C ATOM 107 CD2 TYR A 7 12.449 12.475 -5.572 1.00 0.76 C ATOM 108 CE1 TYR A 7 13.048 15.007 -6.606 1.00 0.81 C ATOM 109 CE2 TYR A 7 11.847 12.908 -6.762 1.00 0.80 C ATOM 110 CZ TYR A 7 12.147 14.173 -7.276 1.00 0.78 C ATOM 111 OH TYR A 7 11.559 14.598 -8.448 1.00 0.85 O ATOM 0 H TYR A 7 15.083 13.068 -1.511 1.00 0.63 H new ATOM 0 HA TYR A 7 12.664 14.205 -2.570 1.00 0.61 H new ATOM 0 HB2 TYR A 7 15.005 13.277 -3.538 1.00 0.69 H new ATOM 0 HB3 TYR A 7 14.134 11.760 -3.644 1.00 0.69 H new ATOM 0 HD1 TYR A 7 14.343 15.221 -4.898 1.00 0.78 H new ATOM 0 HD2 TYR A 7 12.217 11.498 -5.173 1.00 0.76 H new ATOM 0 HE1 TYR A 7 13.280 15.983 -7.006 1.00 0.81 H new ATOM 0 HE2 TYR A 7 11.152 12.265 -7.281 1.00 0.80 H new ATOM 0 HH TYR A 7 10.960 13.899 -8.786 1.00 0.85 H new ATOM 121 N LEU A 8 12.444 10.994 -1.846 1.00 0.62 N ATOM 122 CA LEU A 8 11.425 9.942 -1.558 1.00 0.62 C ATOM 123 C LEU A 8 10.716 10.241 -0.226 1.00 0.56 C ATOM 124 O LEU A 8 9.540 9.977 -0.075 1.00 0.55 O ATOM 125 CB LEU A 8 12.206 8.616 -1.509 1.00 0.70 C ATOM 126 CG LEU A 8 13.115 8.555 -0.275 1.00 0.73 C ATOM 127 CD1 LEU A 8 12.385 7.860 0.876 1.00 0.77 C ATOM 128 CD2 LEU A 8 14.374 7.758 -0.616 1.00 0.83 C ATOM 0 H LEU A 8 13.415 10.686 -1.789 1.00 0.62 H new ATOM 0 HA LEU A 8 10.642 9.901 -2.315 1.00 0.62 H new ATOM 0 HB2 LEU A 8 11.507 7.779 -1.491 1.00 0.70 H new ATOM 0 HB3 LEU A 8 12.807 8.511 -2.412 1.00 0.70 H new ATOM 0 HG LEU A 8 13.382 9.569 0.023 1.00 0.73 H new ATOM 0 HD11 LEU A 8 13.037 7.820 1.749 1.00 0.77 H new ATOM 0 HD12 LEU A 8 11.481 8.417 1.123 1.00 0.77 H new ATOM 0 HD13 LEU A 8 12.116 6.847 0.577 1.00 0.77 H new ATOM 0 HD21 LEU A 8 15.023 7.712 0.258 1.00 0.83 H new ATOM 0 HD22 LEU A 8 14.095 6.747 -0.915 1.00 0.83 H new ATOM 0 HD23 LEU A 8 14.903 8.246 -1.435 1.00 0.83 H new ATOM 140 N THR A 9 11.414 10.811 0.729 1.00 0.55 N ATOM 141 CA THR A 9 10.771 11.142 2.043 1.00 0.53 C ATOM 142 C THR A 9 9.725 12.250 1.856 1.00 0.46 C ATOM 143 O THR A 9 8.568 12.083 2.196 1.00 0.44 O ATOM 144 CB THR A 9 11.914 11.623 2.944 1.00 0.57 C ATOM 145 OG1 THR A 9 12.839 10.564 3.135 1.00 0.64 O ATOM 146 CG2 THR A 9 11.361 12.055 4.303 1.00 0.60 C ATOM 0 H THR A 9 12.400 11.061 0.656 1.00 0.55 H new ATOM 0 HA THR A 9 10.253 10.285 2.474 1.00 0.53 H new ATOM 0 HB THR A 9 12.410 12.470 2.470 1.00 0.57 H new ATOM 0 HG1 THR A 9 13.699 10.804 2.732 1.00 0.64 H new ATOM 0 HG21 THR A 9 12.179 12.395 4.937 1.00 0.60 H new ATOM 0 HG22 THR A 9 10.648 12.867 4.164 1.00 0.60 H new ATOM 0 HG23 THR A 9 10.861 11.211 4.778 1.00 0.60 H new ATOM 154 N ARG A 10 10.120 13.378 1.312 1.00 0.46 N ATOM 155 CA ARG A 10 9.150 14.505 1.094 1.00 0.43 C ATOM 156 C ARG A 10 7.958 14.045 0.248 1.00 0.38 C ATOM 157 O ARG A 10 6.826 14.415 0.490 1.00 0.35 O ATOM 158 CB ARG A 10 9.944 15.572 0.340 1.00 0.48 C ATOM 159 CG ARG A 10 10.211 16.768 1.260 1.00 0.63 C ATOM 160 CD ARG A 10 9.270 17.916 0.893 1.00 0.91 C ATOM 161 NE ARG A 10 9.123 18.708 2.150 1.00 0.84 N ATOM 162 CZ ARG A 10 7.945 18.905 2.660 1.00 0.72 C ATOM 163 NH1 ARG A 10 7.195 19.858 2.206 1.00 0.90 N ATOM 164 NH2 ARG A 10 7.519 18.150 3.622 1.00 0.61 N ATOM 0 H ARG A 10 11.075 13.569 1.008 1.00 0.46 H new ATOM 0 HA ARG A 10 8.745 14.874 2.036 1.00 0.43 H new ATOM 0 HB2 ARG A 10 10.887 15.155 -0.012 1.00 0.48 H new ATOM 0 HB3 ARG A 10 9.390 15.896 -0.541 1.00 0.48 H new ATOM 0 HG2 ARG A 10 10.061 16.480 2.301 1.00 0.63 H new ATOM 0 HG3 ARG A 10 11.248 17.089 1.164 1.00 0.63 H new ATOM 0 HD2 ARG A 10 9.684 18.524 0.089 1.00 0.91 H new ATOM 0 HD3 ARG A 10 8.307 17.542 0.547 1.00 0.91 H new ATOM 0 HE ARG A 10 9.948 19.095 2.608 1.00 0.84 H new ATOM 0 HH11 ARG A 10 7.530 20.453 1.448 1.00 0.90 H new ATOM 0 HH12 ARG A 10 6.270 20.013 2.606 1.00 0.90 H new ATOM 0 HH21 ARG A 10 8.109 17.399 3.980 1.00 0.61 H new ATOM 0 HH22 ARG A 10 6.594 18.306 4.021 1.00 0.61 H new ATOM 178 N SER A 11 8.214 13.237 -0.735 1.00 0.40 N ATOM 179 CA SER A 11 7.112 12.727 -1.611 1.00 0.38 C ATOM 180 C SER A 11 6.250 11.721 -0.848 1.00 0.36 C ATOM 181 O SER A 11 5.041 11.681 -0.997 1.00 0.33 O ATOM 182 CB SER A 11 7.818 12.038 -2.767 1.00 0.44 C ATOM 183 OG SER A 11 6.971 12.053 -3.916 1.00 0.45 O ATOM 0 H SER A 11 9.146 12.900 -0.978 1.00 0.40 H new ATOM 0 HA SER A 11 6.452 13.527 -1.947 1.00 0.38 H new ATOM 0 HB2 SER A 11 8.758 12.544 -2.988 1.00 0.44 H new ATOM 0 HB3 SER A 11 8.065 11.011 -2.497 1.00 0.44 H new ATOM 0 HG SER A 11 6.519 11.188 -4.000 1.00 0.45 H new ATOM 189 N ALA A 12 6.869 10.915 -0.026 1.00 0.39 N ATOM 190 CA ALA A 12 6.115 9.910 0.768 1.00 0.40 C ATOM 191 C ALA A 12 5.284 10.624 1.823 1.00 0.35 C ATOM 192 O ALA A 12 4.194 10.212 2.165 1.00 0.36 O ATOM 193 CB ALA A 12 7.192 9.055 1.423 1.00 0.46 C ATOM 0 H ALA A 12 7.877 10.913 0.128 1.00 0.39 H new ATOM 0 HA ALA A 12 5.432 9.312 0.165 1.00 0.40 H new ATOM 0 HB1 ALA A 12 6.723 8.282 2.032 1.00 0.46 H new ATOM 0 HB2 ALA A 12 7.804 8.587 0.652 1.00 0.46 H new ATOM 0 HB3 ALA A 12 7.821 9.683 2.054 1.00 0.46 H new ATOM 199 N ILE A 13 5.809 11.701 2.331 1.00 0.33 N ATOM 200 CA ILE A 13 5.086 12.483 3.360 1.00 0.32 C ATOM 201 C ILE A 13 4.177 13.530 2.699 1.00 0.28 C ATOM 202 O ILE A 13 3.291 14.057 3.344 1.00 0.29 O ATOM 203 CB ILE A 13 6.171 13.157 4.206 1.00 0.36 C ATOM 204 CG1 ILE A 13 5.576 13.584 5.551 1.00 0.40 C ATOM 205 CG2 ILE A 13 6.699 14.390 3.475 1.00 0.37 C ATOM 206 CD1 ILE A 13 6.703 13.868 6.546 1.00 0.80 C ATOM 0 H ILE A 13 6.722 12.075 2.071 1.00 0.33 H new ATOM 0 HA ILE A 13 4.442 11.851 3.971 1.00 0.32 H new ATOM 0 HB ILE A 13 6.988 12.454 4.372 1.00 0.36 H new ATOM 0 HG12 ILE A 13 4.960 14.474 5.421 1.00 0.40 H new ATOM 0 HG13 ILE A 13 4.926 12.799 5.938 1.00 0.40 H new ATOM 0 HG21 ILE A 13 7.471 14.868 4.078 1.00 0.37 H new ATOM 0 HG22 ILE A 13 7.122 14.091 2.516 1.00 0.37 H new ATOM 0 HG23 ILE A 13 5.882 15.092 3.308 1.00 0.37 H new ATOM 0 HD11 ILE A 13 6.276 14.172 7.502 1.00 0.80 H new ATOM 0 HD12 ILE A 13 7.301 12.967 6.685 1.00 0.80 H new ATOM 0 HD13 ILE A 13 7.336 14.668 6.161 1.00 0.80 H new ATOM 218 N ARG A 14 4.392 13.845 1.426 1.00 0.27 N ATOM 219 CA ARG A 14 3.522 14.875 0.738 1.00 0.26 C ATOM 220 C ARG A 14 2.075 14.716 1.213 1.00 0.24 C ATOM 221 O ARG A 14 1.429 15.665 1.606 1.00 0.27 O ATOM 222 CB ARG A 14 3.664 14.563 -0.761 1.00 0.27 C ATOM 223 CG ARG A 14 2.356 14.845 -1.516 1.00 0.27 C ATOM 224 CD ARG A 14 2.668 15.079 -2.999 1.00 0.31 C ATOM 225 NE ARG A 14 2.803 13.711 -3.591 1.00 0.32 N ATOM 226 CZ ARG A 14 3.946 13.314 -4.070 1.00 0.34 C ATOM 227 NH1 ARG A 14 4.323 13.698 -5.250 1.00 0.41 N ATOM 228 NH2 ARG A 14 4.704 12.531 -3.372 1.00 0.35 N ATOM 0 H ARG A 14 5.123 13.438 0.843 1.00 0.27 H new ATOM 0 HA ARG A 14 3.811 15.903 0.957 1.00 0.26 H new ATOM 0 HB2 ARG A 14 4.468 15.164 -1.185 1.00 0.27 H new ATOM 0 HB3 ARG A 14 3.944 13.518 -0.892 1.00 0.27 H new ATOM 0 HG2 ARG A 14 1.670 14.005 -1.405 1.00 0.27 H new ATOM 0 HG3 ARG A 14 1.860 15.719 -1.094 1.00 0.27 H new ATOM 0 HD2 ARG A 14 1.871 15.642 -3.485 1.00 0.31 H new ATOM 0 HD3 ARG A 14 3.586 15.654 -3.123 1.00 0.31 H new ATOM 0 HE ARG A 14 1.996 13.088 -3.619 1.00 0.32 H new ATOM 0 HH11 ARG A 14 3.724 14.311 -5.802 1.00 0.41 H new ATOM 0 HH12 ARG A 14 5.219 13.387 -5.626 1.00 0.41 H new ATOM 0 HH21 ARG A 14 4.406 12.225 -2.446 1.00 0.35 H new ATOM 0 HH22 ARG A 14 5.600 12.220 -3.748 1.00 0.35 H new ATOM 465 N LEU A 29 -5.904 4.374 2.217 1.00 0.44 N ATOM 466 CA LEU A 29 -6.801 3.397 2.895 1.00 0.48 C ATOM 467 C LEU A 29 -7.258 2.345 1.882 1.00 0.48 C ATOM 468 O LEU A 29 -7.272 1.161 2.168 1.00 0.52 O ATOM 469 CB LEU A 29 -7.969 4.250 3.438 1.00 0.50 C ATOM 470 CG LEU A 29 -9.325 3.758 2.917 1.00 0.53 C ATOM 471 CD1 LEU A 29 -9.764 2.517 3.696 1.00 0.58 C ATOM 472 CD2 LEU A 29 -10.368 4.860 3.107 1.00 0.57 C ATOM 0 HA LEU A 29 -6.322 2.846 3.705 1.00 0.48 H new ATOM 0 HB2 LEU A 29 -7.966 4.219 4.528 1.00 0.50 H new ATOM 0 HB3 LEU A 29 -7.824 5.291 3.148 1.00 0.50 H new ATOM 0 HG LEU A 29 -9.233 3.508 1.860 1.00 0.53 H new ATOM 0 HD11 LEU A 29 -10.728 2.174 3.320 1.00 0.58 H new ATOM 0 HD12 LEU A 29 -9.023 1.727 3.570 1.00 0.58 H new ATOM 0 HD13 LEU A 29 -9.854 2.764 4.754 1.00 0.58 H new ATOM 0 HD21 LEU A 29 -11.334 4.515 2.738 1.00 0.57 H new ATOM 0 HD22 LEU A 29 -10.451 5.104 4.166 1.00 0.57 H new ATOM 0 HD23 LEU A 29 -10.064 5.748 2.553 1.00 0.57 H new ATOM 484 N GLN A 30 -7.630 2.767 0.698 1.00 0.47 N ATOM 485 CA GLN A 30 -8.086 1.782 -0.322 1.00 0.49 C ATOM 486 C GLN A 30 -6.905 0.935 -0.817 1.00 0.49 C ATOM 487 O GLN A 30 -7.025 -0.263 -0.992 1.00 0.52 O ATOM 488 CB GLN A 30 -8.741 2.602 -1.450 1.00 0.49 C ATOM 489 CG GLN A 30 -7.694 3.071 -2.472 1.00 0.50 C ATOM 490 CD GLN A 30 -8.364 3.930 -3.551 1.00 0.51 C ATOM 491 OE1 GLN A 30 -9.381 4.555 -3.312 1.00 0.62 O ATOM 492 NE2 GLN A 30 -7.834 4.001 -4.736 1.00 0.64 N ATOM 0 H GLN A 30 -7.637 3.742 0.399 1.00 0.47 H new ATOM 0 HA GLN A 30 -8.805 1.072 0.087 1.00 0.49 H new ATOM 0 HB2 GLN A 30 -9.498 1.998 -1.951 1.00 0.49 H new ATOM 0 HB3 GLN A 30 -9.252 3.466 -1.026 1.00 0.49 H new ATOM 0 HG2 GLN A 30 -6.915 3.645 -1.970 1.00 0.50 H new ATOM 0 HG3 GLN A 30 -7.209 2.209 -2.930 1.00 0.50 H new ATOM 0 HE21 GLN A 30 -6.982 3.481 -4.946 1.00 0.64 H new ATOM 0 HE22 GLN A 30 -8.270 4.577 -5.456 1.00 0.64 H new ATOM 501 N ASN A 31 -5.763 1.544 -1.017 1.00 0.47 N ATOM 502 CA ASN A 31 -4.568 0.769 -1.477 1.00 0.49 C ATOM 503 C ASN A 31 -4.275 -0.361 -0.484 1.00 0.50 C ATOM 504 O ASN A 31 -4.100 -1.504 -0.855 1.00 0.53 O ATOM 505 CB ASN A 31 -3.412 1.780 -1.517 1.00 0.48 C ATOM 506 CG ASN A 31 -3.203 2.272 -2.953 1.00 0.51 C ATOM 507 OD1 ASN A 31 -3.420 1.542 -3.896 1.00 0.79 O ATOM 508 ND2 ASN A 31 -2.785 3.487 -3.165 1.00 0.52 N ATOM 0 H ASN A 31 -5.606 2.543 -0.882 1.00 0.47 H new ATOM 0 HA ASN A 31 -4.721 0.308 -2.453 1.00 0.49 H new ATOM 0 HB2 ASN A 31 -3.631 2.623 -0.862 1.00 0.48 H new ATOM 0 HB3 ASN A 31 -2.498 1.317 -1.145 1.00 0.48 H new ATOM 0 HD21 ASN A 31 -2.643 3.818 -4.119 1.00 0.52 H new ATOM 0 HD22 ASN A 31 -2.600 4.108 -2.377 1.00 0.52 H new ATOM 515 N LEU A 32 -4.253 -0.039 0.780 1.00 0.49 N ATOM 516 CA LEU A 32 -4.005 -1.065 1.825 1.00 0.52 C ATOM 517 C LEU A 32 -5.169 -2.047 1.860 1.00 0.53 C ATOM 518 O LEU A 32 -4.977 -3.239 1.899 1.00 0.55 O ATOM 519 CB LEU A 32 -3.907 -0.290 3.147 1.00 0.54 C ATOM 520 CG LEU A 32 -2.458 -0.282 3.646 1.00 0.57 C ATOM 521 CD1 LEU A 32 -2.001 -1.714 3.933 1.00 0.65 C ATOM 522 CD2 LEU A 32 -1.551 0.337 2.580 1.00 0.61 C ATOM 0 H LEU A 32 -4.399 0.906 1.135 1.00 0.49 H new ATOM 0 HA LEU A 32 -3.099 -1.641 1.637 1.00 0.52 H new ATOM 0 HB2 LEU A 32 -4.257 0.733 3.005 1.00 0.54 H new ATOM 0 HB3 LEU A 32 -4.555 -0.747 3.895 1.00 0.54 H new ATOM 0 HG LEU A 32 -2.399 0.307 4.562 1.00 0.57 H new ATOM 0 HD11 LEU A 32 -0.970 -1.703 4.287 1.00 0.65 H new ATOM 0 HD12 LEU A 32 -2.642 -2.155 4.696 1.00 0.65 H new ATOM 0 HD13 LEU A 32 -2.064 -2.306 3.020 1.00 0.65 H new ATOM 0 HD21 LEU A 32 -0.521 0.342 2.937 1.00 0.61 H new ATOM 0 HD22 LEU A 32 -1.615 -0.249 1.663 1.00 0.61 H new ATOM 0 HD23 LEU A 32 -1.870 1.360 2.380 1.00 0.61 H new ATOM 534 N PHE A 33 -6.375 -1.551 1.826 1.00 0.53 N ATOM 535 CA PHE A 33 -7.560 -2.463 1.842 1.00 0.55 C ATOM 536 C PHE A 33 -7.491 -3.427 0.650 1.00 0.55 C ATOM 537 O PHE A 33 -7.677 -4.619 0.799 1.00 0.57 O ATOM 538 CB PHE A 33 -8.781 -1.543 1.729 1.00 0.57 C ATOM 539 CG PHE A 33 -9.461 -1.440 3.074 1.00 0.62 C ATOM 540 CD1 PHE A 33 -8.885 -0.675 4.095 1.00 0.69 C ATOM 541 CD2 PHE A 33 -10.667 -2.112 3.300 1.00 0.72 C ATOM 542 CE1 PHE A 33 -9.515 -0.582 5.342 1.00 0.77 C ATOM 543 CE2 PHE A 33 -11.298 -2.018 4.546 1.00 0.81 C ATOM 544 CZ PHE A 33 -10.722 -1.253 5.567 1.00 0.81 C ATOM 0 H PHE A 33 -6.594 -0.556 1.788 1.00 0.53 H new ATOM 0 HA PHE A 33 -7.603 -3.073 2.744 1.00 0.55 H new ATOM 0 HB2 PHE A 33 -8.474 -0.554 1.388 1.00 0.57 H new ATOM 0 HB3 PHE A 33 -9.477 -1.934 0.987 1.00 0.57 H new ATOM 0 HD1 PHE A 33 -7.954 -0.156 3.921 1.00 0.69 H new ATOM 0 HD2 PHE A 33 -11.111 -2.703 2.513 1.00 0.72 H new ATOM 0 HE1 PHE A 33 -9.069 0.007 6.130 1.00 0.77 H new ATOM 0 HE2 PHE A 33 -12.230 -2.536 4.720 1.00 0.81 H new ATOM 0 HZ PHE A 33 -11.209 -1.181 6.528 1.00 0.81 H new ATOM 554 N ILE A 34 -7.201 -2.923 -0.526 1.00 0.53 N ATOM 555 CA ILE A 34 -7.099 -3.819 -1.723 1.00 0.54 C ATOM 556 C ILE A 34 -5.791 -4.630 -1.674 1.00 0.53 C ATOM 557 O ILE A 34 -5.776 -5.809 -1.978 1.00 0.56 O ATOM 558 CB ILE A 34 -7.119 -2.873 -2.933 1.00 0.55 C ATOM 559 CG1 ILE A 34 -8.567 -2.482 -3.249 1.00 0.60 C ATOM 560 CG2 ILE A 34 -6.511 -3.569 -4.156 1.00 0.62 C ATOM 561 CD1 ILE A 34 -8.691 -0.957 -3.278 1.00 0.67 C ATOM 0 H ILE A 34 -7.031 -1.934 -0.709 1.00 0.53 H new ATOM 0 HA ILE A 34 -7.911 -4.545 -1.768 1.00 0.54 H new ATOM 0 HB ILE A 34 -6.535 -1.983 -2.697 1.00 0.55 H new ATOM 0 HG12 ILE A 34 -8.866 -2.900 -4.210 1.00 0.60 H new ATOM 0 HG13 ILE A 34 -9.239 -2.898 -2.498 1.00 0.60 H new ATOM 0 HG21 ILE A 34 -6.530 -2.890 -5.008 1.00 0.62 H new ATOM 0 HG22 ILE A 34 -5.481 -3.851 -3.939 1.00 0.62 H new ATOM 0 HG23 ILE A 34 -7.089 -4.462 -4.391 1.00 0.62 H new ATOM 0 HD11 ILE A 34 -9.721 -0.680 -3.503 1.00 0.67 H new ATOM 0 HD12 ILE A 34 -8.410 -0.551 -2.307 1.00 0.67 H new ATOM 0 HD13 ILE A 34 -8.031 -0.553 -4.045 1.00 0.67 H new ATOM 573 N ASN A 35 -4.699 -4.018 -1.277 1.00 0.52 N ATOM 574 CA ASN A 35 -3.408 -4.752 -1.200 1.00 0.53 C ATOM 575 C ASN A 35 -3.470 -5.760 -0.062 1.00 0.53 C ATOM 576 O ASN A 35 -3.076 -6.902 -0.208 1.00 0.54 O ATOM 577 CB ASN A 35 -2.349 -3.677 -0.926 1.00 0.53 C ATOM 578 CG ASN A 35 -0.962 -4.314 -0.904 1.00 0.58 C ATOM 579 OD1 ASN A 35 -0.339 -4.397 0.131 1.00 0.64 O ATOM 580 ND2 ASN A 35 -0.449 -4.769 -2.007 1.00 0.67 N ATOM 0 H ASN A 35 -4.653 -3.037 -1.003 1.00 0.52 H new ATOM 0 HA ASN A 35 -3.181 -5.306 -2.111 1.00 0.53 H new ATOM 0 HB2 ASN A 35 -2.393 -2.905 -1.695 1.00 0.53 H new ATOM 0 HB3 ASN A 35 -2.551 -3.189 0.028 1.00 0.53 H new ATOM 0 HD21 ASN A 35 0.477 -5.196 -2.001 1.00 0.67 H new ATOM 0 HD22 ASN A 35 -0.973 -4.700 -2.880 1.00 0.67 H new ATOM 587 N PHE A 36 -3.972 -5.344 1.066 1.00 0.54 N ATOM 588 CA PHE A 36 -4.071 -6.278 2.221 1.00 0.56 C ATOM 589 C PHE A 36 -4.954 -7.476 1.852 1.00 0.55 C ATOM 590 O PHE A 36 -4.588 -8.619 2.060 1.00 0.56 O ATOM 591 CB PHE A 36 -4.692 -5.464 3.362 1.00 0.59 C ATOM 592 CG PHE A 36 -4.842 -6.332 4.589 1.00 0.65 C ATOM 593 CD1 PHE A 36 -3.708 -6.736 5.304 1.00 0.73 C ATOM 594 CD2 PHE A 36 -6.114 -6.733 5.010 1.00 0.72 C ATOM 595 CE1 PHE A 36 -3.849 -7.541 6.439 1.00 0.83 C ATOM 596 CE2 PHE A 36 -6.255 -7.538 6.145 1.00 0.81 C ATOM 597 CZ PHE A 36 -5.121 -7.943 6.860 1.00 0.85 C ATOM 0 H PHE A 36 -4.317 -4.400 1.238 1.00 0.54 H new ATOM 0 HA PHE A 36 -3.099 -6.679 2.510 1.00 0.56 H new ATOM 0 HB2 PHE A 36 -4.064 -4.603 3.590 1.00 0.59 H new ATOM 0 HB3 PHE A 36 -5.665 -5.078 3.058 1.00 0.59 H new ATOM 0 HD1 PHE A 36 -2.726 -6.426 4.979 1.00 0.73 H new ATOM 0 HD2 PHE A 36 -6.988 -6.421 4.458 1.00 0.72 H new ATOM 0 HE1 PHE A 36 -2.975 -7.853 6.991 1.00 0.83 H new ATOM 0 HE2 PHE A 36 -7.238 -7.847 6.470 1.00 0.81 H new ATOM 0 HZ PHE A 36 -5.228 -8.565 7.736 1.00 0.85 H new ATOM 607 N ALA A 37 -6.100 -7.215 1.280 1.00 0.55 N ATOM 608 CA ALA A 37 -7.010 -8.325 0.865 1.00 0.56 C ATOM 609 C ALA A 37 -6.308 -9.203 -0.178 1.00 0.54 C ATOM 610 O ALA A 37 -6.311 -10.417 -0.083 1.00 0.54 O ATOM 611 CB ALA A 37 -8.241 -7.637 0.262 1.00 0.59 C ATOM 0 H ALA A 37 -6.447 -6.277 1.081 1.00 0.55 H new ATOM 0 HA ALA A 37 -7.286 -8.972 1.697 1.00 0.56 H new ATOM 0 HB1 ALA A 37 -8.956 -8.392 -0.066 1.00 0.59 H new ATOM 0 HB2 ALA A 37 -8.706 -6.999 1.014 1.00 0.59 H new ATOM 0 HB3 ALA A 37 -7.937 -7.030 -0.591 1.00 0.59 H new ATOM 617 N LEU A 38 -5.687 -8.595 -1.164 1.00 0.53 N ATOM 618 CA LEU A 38 -4.968 -9.394 -2.202 1.00 0.53 C ATOM 619 C LEU A 38 -3.878 -10.240 -1.537 1.00 0.52 C ATOM 620 O LEU A 38 -3.773 -11.425 -1.780 1.00 0.52 O ATOM 621 CB LEU A 38 -4.354 -8.364 -3.160 1.00 0.56 C ATOM 622 CG LEU A 38 -5.396 -7.937 -4.198 1.00 0.61 C ATOM 623 CD1 LEU A 38 -4.891 -6.703 -4.947 1.00 0.65 C ATOM 624 CD2 LEU A 38 -5.621 -9.075 -5.194 1.00 0.70 C ATOM 0 H LEU A 38 -5.649 -7.584 -1.292 1.00 0.53 H new ATOM 0 HA LEU A 38 -5.630 -10.080 -2.731 1.00 0.53 H new ATOM 0 HB2 LEU A 38 -4.007 -7.495 -2.601 1.00 0.56 H new ATOM 0 HB3 LEU A 38 -3.484 -8.791 -3.659 1.00 0.56 H new ATOM 0 HG LEU A 38 -6.334 -7.702 -3.695 1.00 0.61 H new ATOM 0 HD11 LEU A 38 -5.632 -6.398 -5.686 1.00 0.65 H new ATOM 0 HD12 LEU A 38 -4.728 -5.890 -4.240 1.00 0.65 H new ATOM 0 HD13 LEU A 38 -3.953 -6.941 -5.449 1.00 0.65 H new ATOM 0 HD21 LEU A 38 -6.363 -8.771 -5.933 1.00 0.70 H new ATOM 0 HD22 LEU A 38 -4.683 -9.309 -5.697 1.00 0.70 H new ATOM 0 HD23 LEU A 38 -5.978 -9.958 -4.663 1.00 0.70 H new ATOM 636 N ILE A 39 -3.084 -9.650 -0.676 1.00 0.53 N ATOM 637 CA ILE A 39 -2.025 -10.445 0.021 1.00 0.54 C ATOM 638 C ILE A 39 -2.692 -11.564 0.832 1.00 0.52 C ATOM 639 O ILE A 39 -2.265 -12.704 0.800 1.00 0.52 O ATOM 640 CB ILE A 39 -1.306 -9.452 0.939 1.00 0.58 C ATOM 641 CG1 ILE A 39 -0.447 -8.507 0.094 1.00 0.61 C ATOM 642 CG2 ILE A 39 -0.405 -10.209 1.918 1.00 0.65 C ATOM 643 CD1 ILE A 39 0.115 -7.396 0.982 1.00 0.64 C ATOM 0 H ILE A 39 -3.123 -8.661 -0.428 1.00 0.53 H new ATOM 0 HA ILE A 39 -1.324 -10.914 -0.669 1.00 0.54 H new ATOM 0 HB ILE A 39 -2.047 -8.879 1.496 1.00 0.58 H new ATOM 0 HG12 ILE A 39 0.367 -9.060 -0.374 1.00 0.61 H new ATOM 0 HG13 ILE A 39 -1.044 -8.077 -0.710 1.00 0.61 H new ATOM 0 HG21 ILE A 39 0.104 -9.498 2.568 1.00 0.65 H new ATOM 0 HG22 ILE A 39 -1.011 -10.884 2.522 1.00 0.65 H new ATOM 0 HG23 ILE A 39 0.334 -10.785 1.361 1.00 0.65 H new ATOM 0 HD11 ILE A 39 0.726 -6.724 0.380 1.00 0.64 H new ATOM 0 HD12 ILE A 39 -0.707 -6.837 1.429 1.00 0.64 H new ATOM 0 HD13 ILE A 39 0.727 -7.835 1.770 1.00 0.64 H new ATOM 655 N LEU A 40 -3.751 -11.247 1.538 1.00 0.51 N ATOM 656 CA LEU A 40 -4.462 -12.293 2.329 1.00 0.51 C ATOM 657 C LEU A 40 -4.999 -13.379 1.388 1.00 0.47 C ATOM 658 O LEU A 40 -4.828 -14.560 1.635 1.00 0.47 O ATOM 659 CB LEU A 40 -5.608 -11.561 3.042 1.00 0.57 C ATOM 660 CG LEU A 40 -5.448 -11.715 4.558 1.00 0.73 C ATOM 661 CD1 LEU A 40 -4.276 -10.859 5.040 1.00 0.91 C ATOM 662 CD2 LEU A 40 -6.729 -11.254 5.256 1.00 0.92 C ATOM 0 H LEU A 40 -4.151 -10.311 1.599 1.00 0.51 H new ATOM 0 HA LEU A 40 -3.808 -12.789 3.046 1.00 0.51 H new ATOM 0 HB2 LEU A 40 -5.604 -10.505 2.771 1.00 0.57 H new ATOM 0 HB3 LEU A 40 -6.568 -11.968 2.724 1.00 0.57 H new ATOM 0 HG LEU A 40 -5.257 -12.762 4.795 1.00 0.73 H new ATOM 0 HD11 LEU A 40 -4.164 -10.970 6.119 1.00 0.91 H new ATOM 0 HD12 LEU A 40 -3.361 -11.183 4.545 1.00 0.91 H new ATOM 0 HD13 LEU A 40 -4.467 -9.813 4.801 1.00 0.91 H new ATOM 0 HD21 LEU A 40 -6.615 -11.364 6.335 1.00 0.92 H new ATOM 0 HD22 LEU A 40 -6.918 -10.208 5.015 1.00 0.92 H new ATOM 0 HD23 LEU A 40 -7.568 -11.862 4.916 1.00 0.92 H new ATOM 674 N ILE A 41 -5.626 -12.998 0.296 1.00 0.46 N ATOM 675 CA ILE A 41 -6.148 -14.028 -0.655 1.00 0.45 C ATOM 676 C ILE A 41 -4.970 -14.757 -1.333 1.00 0.43 C ATOM 677 O ILE A 41 -5.008 -15.956 -1.521 1.00 0.43 O ATOM 678 CB ILE A 41 -7.028 -13.251 -1.655 1.00 0.51 C ATOM 679 CG1 ILE A 41 -8.268 -14.087 -2.009 1.00 0.58 C ATOM 680 CG2 ILE A 41 -6.250 -12.926 -2.932 1.00 0.53 C ATOM 681 CD1 ILE A 41 -7.867 -15.311 -2.840 1.00 0.61 C ATOM 0 H ILE A 41 -5.796 -12.029 0.027 1.00 0.46 H new ATOM 0 HA ILE A 41 -6.734 -14.806 -0.166 1.00 0.45 H new ATOM 0 HB ILE A 41 -7.333 -12.314 -1.188 1.00 0.51 H new ATOM 0 HG12 ILE A 41 -8.771 -14.408 -1.097 1.00 0.58 H new ATOM 0 HG13 ILE A 41 -8.978 -13.477 -2.567 1.00 0.58 H new ATOM 0 HG21 ILE A 41 -6.893 -12.378 -3.620 1.00 0.53 H new ATOM 0 HG22 ILE A 41 -5.381 -12.316 -2.684 1.00 0.53 H new ATOM 0 HG23 ILE A 41 -5.920 -13.852 -3.403 1.00 0.53 H new ATOM 0 HD11 ILE A 41 -8.756 -15.893 -3.083 1.00 0.61 H new ATOM 0 HD12 ILE A 41 -7.385 -14.983 -3.761 1.00 0.61 H new ATOM 0 HD13 ILE A 41 -7.174 -15.928 -2.268 1.00 0.61 H new ATOM 693 N PHE A 42 -3.912 -14.051 -1.674 1.00 0.44 N ATOM 694 CA PHE A 42 -2.729 -14.721 -2.309 1.00 0.47 C ATOM 695 C PHE A 42 -2.114 -15.735 -1.328 1.00 0.45 C ATOM 696 O PHE A 42 -1.676 -16.802 -1.715 1.00 0.48 O ATOM 697 CB PHE A 42 -1.727 -13.594 -2.604 1.00 0.54 C ATOM 698 CG PHE A 42 -1.194 -13.729 -4.014 1.00 1.07 C ATOM 699 CD1 PHE A 42 -1.877 -13.130 -5.081 1.00 1.68 C ATOM 700 CD2 PHE A 42 -0.012 -14.443 -4.255 1.00 1.81 C ATOM 701 CE1 PHE A 42 -1.381 -13.247 -6.386 1.00 2.48 C ATOM 702 CE2 PHE A 42 0.482 -14.561 -5.561 1.00 2.58 C ATOM 703 CZ PHE A 42 -0.202 -13.962 -6.626 1.00 2.80 C ATOM 0 H PHE A 42 -3.818 -13.044 -1.540 1.00 0.44 H new ATOM 0 HA PHE A 42 -3.003 -15.264 -3.214 1.00 0.47 H new ATOM 0 HB2 PHE A 42 -2.211 -12.625 -2.481 1.00 0.54 H new ATOM 0 HB3 PHE A 42 -0.904 -13.632 -1.890 1.00 0.54 H new ATOM 0 HD1 PHE A 42 -2.787 -12.578 -4.897 1.00 1.68 H new ATOM 0 HD2 PHE A 42 0.518 -14.902 -3.434 1.00 1.81 H new ATOM 0 HE1 PHE A 42 -1.909 -12.785 -7.207 1.00 2.48 H new ATOM 0 HE2 PHE A 42 1.391 -15.114 -5.746 1.00 2.58 H new ATOM 0 HZ PHE A 42 0.180 -14.052 -7.632 1.00 2.80 H new ATOM 713 N LEU A 43 -2.103 -15.410 -0.056 1.00 0.43 N ATOM 714 CA LEU A 43 -1.542 -16.342 0.964 1.00 0.45 C ATOM 715 C LEU A 43 -2.560 -17.451 1.223 1.00 0.40 C ATOM 716 O LEU A 43 -2.224 -18.622 1.240 1.00 0.43 O ATOM 717 CB LEU A 43 -1.253 -15.468 2.210 1.00 0.49 C ATOM 718 CG LEU A 43 -2.189 -15.800 3.383 1.00 0.53 C ATOM 719 CD1 LEU A 43 -1.674 -17.033 4.126 1.00 0.65 C ATOM 720 CD2 LEU A 43 -2.220 -14.616 4.351 1.00 0.61 C ATOM 0 H LEU A 43 -2.462 -14.532 0.318 1.00 0.43 H new ATOM 0 HA LEU A 43 -0.623 -16.839 0.653 1.00 0.45 H new ATOM 0 HB2 LEU A 43 -0.218 -15.613 2.521 1.00 0.49 H new ATOM 0 HB3 LEU A 43 -1.362 -14.416 1.947 1.00 0.49 H new ATOM 0 HG LEU A 43 -3.189 -15.998 2.999 1.00 0.53 H new ATOM 0 HD11 LEU A 43 -2.342 -17.263 4.956 1.00 0.65 H new ATOM 0 HD12 LEU A 43 -1.639 -17.881 3.443 1.00 0.65 H new ATOM 0 HD13 LEU A 43 -0.673 -16.835 4.510 1.00 0.65 H new ATOM 0 HD21 LEU A 43 -2.883 -14.846 5.186 1.00 0.61 H new ATOM 0 HD22 LEU A 43 -1.215 -14.427 4.727 1.00 0.61 H new ATOM 0 HD23 LEU A 43 -2.585 -13.730 3.831 1.00 0.61 H new ATOM 732 N LEU A 44 -3.811 -17.095 1.372 1.00 0.38 N ATOM 733 CA LEU A 44 -4.854 -18.133 1.571 1.00 0.38 C ATOM 734 C LEU A 44 -4.882 -19.025 0.326 1.00 0.38 C ATOM 735 O LEU A 44 -5.118 -20.215 0.409 1.00 0.40 O ATOM 736 CB LEU A 44 -6.173 -17.367 1.742 1.00 0.44 C ATOM 737 CG LEU A 44 -6.299 -16.878 3.188 1.00 0.56 C ATOM 738 CD1 LEU A 44 -7.367 -15.788 3.268 1.00 0.65 C ATOM 739 CD2 LEU A 44 -6.701 -18.045 4.091 1.00 0.71 C ATOM 0 H LEU A 44 -4.149 -16.133 1.364 1.00 0.38 H new ATOM 0 HA LEU A 44 -4.673 -18.771 2.436 1.00 0.38 H new ATOM 0 HB2 LEU A 44 -6.205 -16.520 1.057 1.00 0.44 H new ATOM 0 HB3 LEU A 44 -7.015 -18.012 1.491 1.00 0.44 H new ATOM 0 HG LEU A 44 -5.341 -16.476 3.516 1.00 0.56 H new ATOM 0 HD11 LEU A 44 -7.456 -15.441 4.297 1.00 0.65 H new ATOM 0 HD12 LEU A 44 -7.084 -14.953 2.627 1.00 0.65 H new ATOM 0 HD13 LEU A 44 -8.324 -16.191 2.937 1.00 0.65 H new ATOM 0 HD21 LEU A 44 -6.790 -17.695 5.120 1.00 0.71 H new ATOM 0 HD22 LEU A 44 -7.658 -18.448 3.760 1.00 0.71 H new ATOM 0 HD23 LEU A 44 -5.941 -18.825 4.038 1.00 0.71 H new ATOM 751 N LEU A 45 -4.614 -18.454 -0.831 1.00 0.38 N ATOM 752 CA LEU A 45 -4.603 -19.270 -2.081 1.00 0.43 C ATOM 753 C LEU A 45 -3.352 -20.150 -2.128 1.00 0.47 C ATOM 754 O LEU A 45 -3.433 -21.340 -2.371 1.00 0.52 O ATOM 755 CB LEU A 45 -4.604 -18.259 -3.230 1.00 0.49 C ATOM 756 CG LEU A 45 -4.747 -18.995 -4.565 1.00 0.59 C ATOM 757 CD1 LEU A 45 -5.770 -18.272 -5.441 1.00 0.74 C ATOM 758 CD2 LEU A 45 -3.396 -19.021 -5.282 1.00 0.73 C ATOM 0 H LEU A 45 -4.404 -17.464 -0.957 1.00 0.38 H new ATOM 0 HA LEU A 45 -5.461 -19.940 -2.140 1.00 0.43 H new ATOM 0 HB2 LEU A 45 -5.424 -17.552 -3.104 1.00 0.49 H new ATOM 0 HB3 LEU A 45 -3.680 -17.681 -3.219 1.00 0.49 H new ATOM 0 HG LEU A 45 -5.082 -20.016 -4.380 1.00 0.59 H new ATOM 0 HD11 LEU A 45 -5.871 -18.797 -6.391 1.00 0.74 H new ATOM 0 HD12 LEU A 45 -6.734 -18.252 -4.933 1.00 0.74 H new ATOM 0 HD13 LEU A 45 -5.435 -17.251 -5.624 1.00 0.74 H new ATOM 0 HD21 LEU A 45 -3.498 -19.545 -6.232 1.00 0.73 H new ATOM 0 HD22 LEU A 45 -3.061 -18.000 -5.465 1.00 0.73 H new ATOM 0 HD23 LEU A 45 -2.664 -19.537 -4.660 1.00 0.73 H new ATOM 770 N ILE A 46 -2.204 -19.584 -1.871 1.00 0.50 N ATOM 771 CA ILE A 46 -0.954 -20.404 -1.877 1.00 0.60 C ATOM 772 C ILE A 46 -1.057 -21.467 -0.772 1.00 0.58 C ATOM 773 O ILE A 46 -0.705 -22.615 -0.972 1.00 0.66 O ATOM 774 CB ILE A 46 0.203 -19.408 -1.645 1.00 0.66 C ATOM 775 CG1 ILE A 46 1.432 -19.860 -2.445 1.00 0.79 C ATOM 776 CG2 ILE A 46 0.569 -19.315 -0.160 1.00 0.66 C ATOM 777 CD1 ILE A 46 1.977 -21.177 -1.881 1.00 0.86 C ATOM 0 H ILE A 46 -2.075 -18.595 -1.658 1.00 0.50 H new ATOM 0 HA ILE A 46 -0.789 -20.941 -2.811 1.00 0.60 H new ATOM 0 HB ILE A 46 -0.123 -18.423 -1.979 1.00 0.66 H new ATOM 0 HG12 ILE A 46 1.165 -19.988 -3.494 1.00 0.79 H new ATOM 0 HG13 ILE A 46 2.204 -19.092 -2.404 1.00 0.79 H new ATOM 0 HG21 ILE A 46 1.387 -18.606 -0.030 1.00 0.66 H new ATOM 0 HG22 ILE A 46 -0.298 -18.977 0.408 1.00 0.66 H new ATOM 0 HG23 ILE A 46 0.879 -20.296 0.200 1.00 0.66 H new ATOM 0 HD11 ILE A 46 2.849 -21.487 -2.457 1.00 0.86 H new ATOM 0 HD12 ILE A 46 2.263 -21.036 -0.839 1.00 0.86 H new ATOM 0 HD13 ILE A 46 1.208 -21.946 -1.945 1.00 0.86 H new ATOM 789 N ALA A 47 -1.577 -21.099 0.378 1.00 0.51 N ATOM 790 CA ALA A 47 -1.743 -22.089 1.482 1.00 0.54 C ATOM 791 C ALA A 47 -2.629 -23.250 1.005 1.00 0.55 C ATOM 792 O ALA A 47 -2.323 -24.405 1.230 1.00 0.63 O ATOM 793 CB ALA A 47 -2.422 -21.313 2.615 1.00 0.50 C ATOM 0 H ALA A 47 -1.892 -20.154 0.595 1.00 0.51 H new ATOM 0 HA ALA A 47 -0.796 -22.521 1.806 1.00 0.54 H new ATOM 0 HB1 ALA A 47 -2.579 -21.975 3.466 1.00 0.50 H new ATOM 0 HB2 ALA A 47 -1.788 -20.479 2.916 1.00 0.50 H new ATOM 0 HB3 ALA A 47 -3.383 -20.932 2.270 1.00 0.50 H new ATOM 799 N ILE A 48 -3.716 -22.950 0.327 1.00 0.51 N ATOM 800 CA ILE A 48 -4.606 -24.039 -0.182 1.00 0.58 C ATOM 801 C ILE A 48 -3.831 -24.916 -1.177 1.00 0.66 C ATOM 802 O ILE A 48 -3.903 -26.130 -1.133 1.00 0.74 O ATOM 803 CB ILE A 48 -5.777 -23.317 -0.872 1.00 0.60 C ATOM 804 CG1 ILE A 48 -6.732 -22.749 0.189 1.00 0.61 C ATOM 805 CG2 ILE A 48 -6.543 -24.295 -1.771 1.00 0.72 C ATOM 806 CD1 ILE A 48 -7.360 -23.889 0.999 1.00 0.73 C ATOM 0 H ILE A 48 -4.021 -22.002 0.107 1.00 0.51 H new ATOM 0 HA ILE A 48 -4.962 -24.696 0.611 1.00 0.58 H new ATOM 0 HB ILE A 48 -5.380 -22.505 -1.481 1.00 0.60 H new ATOM 0 HG12 ILE A 48 -6.190 -22.076 0.854 1.00 0.61 H new ATOM 0 HG13 ILE A 48 -7.514 -22.161 -0.292 1.00 0.61 H new ATOM 0 HG21 ILE A 48 -7.369 -23.774 -2.254 1.00 0.72 H new ATOM 0 HG22 ILE A 48 -5.871 -24.693 -2.531 1.00 0.72 H new ATOM 0 HG23 ILE A 48 -6.934 -25.114 -1.167 1.00 0.72 H new ATOM 0 HD11 ILE A 48 -8.035 -23.474 1.748 1.00 0.73 H new ATOM 0 HD12 ILE A 48 -7.918 -24.545 0.331 1.00 0.73 H new ATOM 0 HD13 ILE A 48 -6.574 -24.459 1.495 1.00 0.73 H new ATOM 818 N ILE A 49 -3.079 -24.305 -2.063 1.00 0.68 N ATOM 819 CA ILE A 49 -2.283 -25.096 -3.055 1.00 0.81 C ATOM 820 C ILE A 49 -1.265 -25.989 -2.335 1.00 0.90 C ATOM 821 O ILE A 49 -0.988 -27.091 -2.765 1.00 1.03 O ATOM 822 CB ILE A 49 -1.570 -24.058 -3.929 1.00 0.83 C ATOM 823 CG1 ILE A 49 -2.603 -23.237 -4.718 1.00 0.80 C ATOM 824 CG2 ILE A 49 -0.626 -24.759 -4.910 1.00 0.98 C ATOM 825 CD1 ILE A 49 -3.355 -24.140 -5.702 1.00 0.90 C ATOM 0 H ILE A 49 -2.983 -23.293 -2.141 1.00 0.68 H new ATOM 0 HA ILE A 49 -2.915 -25.755 -3.649 1.00 0.81 H new ATOM 0 HB ILE A 49 -0.995 -23.394 -3.284 1.00 0.83 H new ATOM 0 HG12 ILE A 49 -3.308 -22.769 -4.031 1.00 0.80 H new ATOM 0 HG13 ILE A 49 -2.103 -22.433 -5.259 1.00 0.80 H new ATOM 0 HG21 ILE A 49 -0.124 -24.014 -5.527 1.00 0.98 H new ATOM 0 HG22 ILE A 49 0.117 -25.331 -4.354 1.00 0.98 H new ATOM 0 HG23 ILE A 49 -1.199 -25.432 -5.548 1.00 0.98 H new ATOM 0 HD11 ILE A 49 -4.084 -23.548 -6.255 1.00 0.90 H new ATOM 0 HD12 ILE A 49 -2.647 -24.588 -6.399 1.00 0.90 H new ATOM 0 HD13 ILE A 49 -3.870 -24.928 -5.152 1.00 0.90 H new