USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 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+ -167:sc= 0.0362 (180deg=0.00343) USER MOD Single : A 6 GLN : amide:sc= 1.01 K(o=1,f=-6.1!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 111:sc= 1.05 USER MOD Single : A 11 SER OG : rot 76:sc= 1.11 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.217 K(o=-0.22,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 17.189 12.069 -4.067 1.00 1.76 N ATOM 46 CA LYS A 4 15.940 11.374 -4.486 1.00 1.76 C ATOM 47 C LYS A 4 15.385 10.512 -3.340 1.00 1.52 C ATOM 48 O LYS A 4 14.187 10.437 -3.140 1.00 1.44 O ATOM 49 CB LYS A 4 16.348 10.511 -5.685 1.00 2.04 C ATOM 50 CG LYS A 4 15.670 11.037 -6.957 1.00 2.28 C ATOM 51 CD LYS A 4 16.059 12.505 -7.191 1.00 2.35 C ATOM 52 CE LYS A 4 14.858 13.406 -6.889 1.00 2.25 C ATOM 53 NZ LYS A 4 15.441 14.698 -6.419 1.00 2.24 N ATOM 0 HA LYS A 4 15.147 12.075 -4.746 1.00 1.76 H new ATOM 0 HB2 LYS A 4 17.431 10.528 -5.805 1.00 2.04 H new ATOM 0 HB3 LYS A 4 16.063 9.473 -5.512 1.00 2.04 H new ATOM 0 HG2 LYS A 4 15.967 10.432 -7.814 1.00 2.28 H new ATOM 0 HG3 LYS A 4 14.587 10.949 -6.865 1.00 2.28 H new ATOM 0 HD2 LYS A 4 16.900 12.776 -6.552 1.00 2.35 H new ATOM 0 HD3 LYS A 4 16.383 12.647 -8.222 1.00 2.35 H new ATOM 0 HE2 LYS A 4 14.243 13.552 -7.777 1.00 2.25 H new ATOM 0 HE3 LYS A 4 14.217 12.964 -6.127 1.00 2.25 H new ATOM 0 HZ1 LYS A 4 14.694 15.280 -5.989 1.00 2.24 H new ATOM 0 HZ2 LYS A 4 16.181 14.509 -5.714 1.00 2.24 H new ATOM 0 HZ3 LYS A 4 15.854 15.206 -7.227 1.00 2.24 H new ATOM 67 N VAL A 5 16.248 9.878 -2.586 1.00 1.42 N ATOM 68 CA VAL A 5 15.786 9.024 -1.440 1.00 1.25 C ATOM 69 C VAL A 5 14.885 9.833 -0.503 1.00 1.01 C ATOM 70 O VAL A 5 13.813 9.397 -0.124 1.00 0.97 O ATOM 71 CB VAL A 5 17.063 8.553 -0.718 1.00 1.20 C ATOM 72 CG1 VAL A 5 17.939 9.749 -0.331 1.00 1.12 C ATOM 73 CG2 VAL A 5 16.676 7.786 0.551 1.00 1.11 C ATOM 0 H VAL A 5 17.259 9.913 -2.713 1.00 1.42 H new ATOM 0 HA VAL A 5 15.197 8.173 -1.782 1.00 1.25 H new ATOM 0 HB VAL A 5 17.625 7.907 -1.393 1.00 1.20 H new ATOM 0 HG11 VAL A 5 18.835 9.394 0.178 1.00 1.12 H new ATOM 0 HG12 VAL A 5 18.224 10.297 -1.229 1.00 1.12 H new ATOM 0 HG13 VAL A 5 17.381 10.408 0.334 1.00 1.12 H new ATOM 0 HG21 VAL A 5 17.578 7.452 1.063 1.00 1.11 H new ATOM 0 HG22 VAL A 5 16.105 8.439 1.211 1.00 1.11 H new ATOM 0 HG23 VAL A 5 16.070 6.921 0.283 1.00 1.11 H new ATOM 83 N GLN A 6 15.298 11.018 -0.152 1.00 0.93 N ATOM 84 CA GLN A 6 14.452 11.865 0.731 1.00 0.77 C ATOM 85 C GLN A 6 13.318 12.474 -0.102 1.00 0.82 C ATOM 86 O GLN A 6 12.229 12.703 0.386 1.00 0.69 O ATOM 87 CB GLN A 6 15.396 12.931 1.318 1.00 0.85 C ATOM 88 CG GLN A 6 15.439 14.186 0.434 1.00 1.08 C ATOM 89 CD GLN A 6 16.060 15.340 1.226 1.00 1.24 C ATOM 90 OE1 GLN A 6 15.463 15.844 2.156 1.00 1.26 O ATOM 91 NE2 GLN A 6 17.240 15.777 0.905 1.00 1.45 N ATOM 0 H GLN A 6 16.183 11.436 -0.438 1.00 0.93 H new ATOM 0 HA GLN A 6 13.979 11.308 1.540 1.00 0.77 H new ATOM 0 HB2 GLN A 6 15.064 13.201 2.321 1.00 0.85 H new ATOM 0 HB3 GLN A 6 16.400 12.517 1.415 1.00 0.85 H new ATOM 0 HG2 GLN A 6 16.023 13.991 -0.466 1.00 1.08 H new ATOM 0 HG3 GLN A 6 14.433 14.452 0.110 1.00 1.08 H new ATOM 0 HE21 GLN A 6 17.745 15.357 0.125 1.00 1.45 H new ATOM 0 HE22 GLN A 6 17.662 16.541 1.433 1.00 1.45 H new ATOM 100 N TYR A 7 13.571 12.697 -1.369 1.00 1.05 N ATOM 101 CA TYR A 7 12.523 13.258 -2.276 1.00 1.17 C ATOM 102 C TYR A 7 11.352 12.276 -2.371 1.00 1.12 C ATOM 103 O TYR A 7 10.211 12.638 -2.146 1.00 1.03 O ATOM 104 CB TYR A 7 13.210 13.414 -3.637 1.00 1.49 C ATOM 105 CG TYR A 7 12.456 14.408 -4.492 1.00 1.67 C ATOM 106 CD1 TYR A 7 12.710 15.779 -4.361 1.00 1.76 C ATOM 107 CD2 TYR A 7 11.510 13.959 -5.423 1.00 1.83 C ATOM 108 CE1 TYR A 7 12.022 16.699 -5.162 1.00 1.97 C ATOM 109 CE2 TYR A 7 10.820 14.881 -6.222 1.00 2.02 C ATOM 110 CZ TYR A 7 11.077 16.251 -6.092 1.00 2.06 C ATOM 111 OH TYR A 7 10.404 17.159 -6.882 1.00 2.27 O ATOM 0 H TYR A 7 14.468 12.512 -1.817 1.00 1.05 H new ATOM 0 HA TYR A 7 12.124 14.208 -1.919 1.00 1.17 H new ATOM 0 HB2 TYR A 7 14.238 13.749 -3.497 1.00 1.49 H new ATOM 0 HB3 TYR A 7 13.255 12.449 -4.142 1.00 1.49 H new ATOM 0 HD1 TYR A 7 13.437 16.127 -3.642 1.00 1.76 H new ATOM 0 HD2 TYR A 7 11.312 12.902 -5.525 1.00 1.83 H new ATOM 0 HE1 TYR A 7 12.221 17.756 -5.062 1.00 1.97 H new ATOM 0 HE2 TYR A 7 10.090 14.534 -6.938 1.00 2.02 H new ATOM 0 HH TYR A 7 9.785 16.682 -7.474 1.00 2.27 H new ATOM 121 N LEU A 8 11.624 11.030 -2.686 1.00 1.24 N ATOM 122 CA LEU A 8 10.521 10.027 -2.773 1.00 1.33 C ATOM 123 C LEU A 8 9.967 9.732 -1.367 1.00 1.12 C ATOM 124 O LEU A 8 8.792 9.474 -1.207 1.00 1.16 O ATOM 125 CB LEU A 8 11.146 8.780 -3.427 1.00 1.58 C ATOM 126 CG LEU A 8 12.033 8.019 -2.437 1.00 1.49 C ATOM 127 CD1 LEU A 8 11.208 6.954 -1.711 1.00 1.58 C ATOM 128 CD2 LEU A 8 13.165 7.332 -3.203 1.00 1.70 C ATOM 0 H LEU A 8 12.557 10.669 -2.885 1.00 1.24 H new ATOM 0 HA LEU A 8 9.676 10.382 -3.362 1.00 1.33 H new ATOM 0 HB2 LEU A 8 10.356 8.123 -3.791 1.00 1.58 H new ATOM 0 HB3 LEU A 8 11.737 9.078 -4.293 1.00 1.58 H new ATOM 0 HG LEU A 8 12.442 8.720 -1.709 1.00 1.49 H new ATOM 0 HD11 LEU A 8 11.845 6.417 -1.009 1.00 1.58 H new ATOM 0 HD12 LEU A 8 10.393 7.433 -1.169 1.00 1.58 H new ATOM 0 HD13 LEU A 8 10.798 6.253 -2.438 1.00 1.58 H new ATOM 0 HD21 LEU A 8 13.800 6.788 -2.504 1.00 1.70 H new ATOM 0 HD22 LEU A 8 12.744 6.635 -3.927 1.00 1.70 H new ATOM 0 HD23 LEU A 8 13.759 8.082 -3.725 1.00 1.70 H new ATOM 140 N THR A 9 10.795 9.797 -0.348 1.00 0.96 N ATOM 141 CA THR A 9 10.292 9.546 1.044 1.00 0.87 C ATOM 142 C THR A 9 9.340 10.676 1.452 1.00 0.70 C ATOM 143 O THR A 9 8.201 10.440 1.806 1.00 0.79 O ATOM 144 CB THR A 9 11.536 9.536 1.943 1.00 0.78 C ATOM 145 OG1 THR A 9 12.385 8.462 1.567 1.00 0.94 O ATOM 146 CG2 THR A 9 11.116 9.355 3.403 1.00 0.85 C ATOM 0 H THR A 9 11.790 10.011 -0.419 1.00 0.96 H new ATOM 0 HA THR A 9 9.744 8.607 1.123 1.00 0.87 H new ATOM 0 HB THR A 9 12.066 10.482 1.830 1.00 0.78 H new ATOM 0 HG1 THR A 9 13.201 8.818 1.158 1.00 0.94 H new ATOM 0 HG21 THR A 9 12.002 9.348 4.038 1.00 0.85 H new ATOM 0 HG22 THR A 9 10.464 10.177 3.698 1.00 0.85 H new ATOM 0 HG23 THR A 9 10.583 8.411 3.514 1.00 0.85 H new ATOM 154 N ARG A 10 9.796 11.908 1.377 1.00 0.54 N ATOM 155 CA ARG A 10 8.915 13.069 1.734 1.00 0.44 C ATOM 156 C ARG A 10 7.667 13.072 0.843 1.00 0.50 C ATOM 157 O ARG A 10 6.582 13.403 1.276 1.00 0.47 O ATOM 158 CB ARG A 10 9.763 14.315 1.464 1.00 0.51 C ATOM 159 CG ARG A 10 10.310 14.871 2.787 1.00 0.62 C ATOM 160 CD ARG A 10 11.825 14.646 2.859 1.00 0.72 C ATOM 161 NE ARG A 10 12.393 15.965 3.271 1.00 0.97 N ATOM 162 CZ ARG A 10 13.088 16.066 4.363 1.00 1.13 C ATOM 163 NH1 ARG A 10 12.482 16.168 5.504 1.00 1.24 N ATOM 164 NH2 ARG A 10 14.380 16.068 4.306 1.00 1.25 N ATOM 0 H ARG A 10 10.740 12.158 1.084 1.00 0.54 H new ATOM 0 HA ARG A 10 8.575 13.025 2.769 1.00 0.44 H new ATOM 0 HB2 ARG A 10 10.587 14.067 0.795 1.00 0.51 H new ATOM 0 HB3 ARG A 10 9.162 15.073 0.962 1.00 0.51 H new ATOM 0 HG2 ARG A 10 10.087 15.935 2.864 1.00 0.62 H new ATOM 0 HG3 ARG A 10 9.820 14.381 3.628 1.00 0.62 H new ATOM 0 HD2 ARG A 10 12.074 13.867 3.579 1.00 0.72 H new ATOM 0 HD3 ARG A 10 12.223 14.329 1.895 1.00 0.72 H new ATOM 0 HE ARG A 10 12.234 16.790 2.692 1.00 0.97 H new ATOM 0 HH11 ARG A 10 11.463 16.169 5.542 1.00 1.24 H new ATOM 0 HH12 ARG A 10 13.024 16.248 6.364 1.00 1.24 H new ATOM 0 HH21 ARG A 10 14.851 15.990 3.405 1.00 1.25 H new ATOM 0 HH22 ARG A 10 14.928 16.147 5.163 1.00 1.25 H new ATOM 178 N SER A 11 7.821 12.686 -0.392 1.00 0.68 N ATOM 179 CA SER A 11 6.658 12.628 -1.334 1.00 0.84 C ATOM 180 C SER A 11 5.739 11.463 -0.956 1.00 0.95 C ATOM 181 O SER A 11 4.530 11.547 -1.055 1.00 1.01 O ATOM 182 CB SER A 11 7.270 12.373 -2.708 1.00 1.09 C ATOM 183 OG SER A 11 8.116 13.460 -3.069 1.00 1.11 O ATOM 0 H SER A 11 8.713 12.404 -0.798 1.00 0.68 H new ATOM 0 HA SER A 11 6.065 13.542 -1.308 1.00 0.84 H new ATOM 0 HB2 SER A 11 7.841 11.445 -2.695 1.00 1.09 H new ATOM 0 HB3 SER A 11 6.481 12.252 -3.451 1.00 1.09 H new ATOM 0 HG SER A 11 8.960 13.395 -2.576 1.00 1.11 H new ATOM 189 N ALA A 12 6.320 10.379 -0.510 1.00 1.03 N ATOM 190 CA ALA A 12 5.516 9.197 -0.106 1.00 1.24 C ATOM 191 C ALA A 12 4.751 9.520 1.165 1.00 1.17 C ATOM 192 O ALA A 12 3.657 9.066 1.376 1.00 1.34 O ATOM 193 CB ALA A 12 6.541 8.098 0.151 1.00 1.35 C ATOM 0 H ALA A 12 7.329 10.266 -0.409 1.00 1.03 H new ATOM 0 HA ALA A 12 4.787 8.901 -0.860 1.00 1.24 H new ATOM 0 HB1 ALA A 12 6.028 7.186 0.456 1.00 1.35 H new ATOM 0 HB2 ALA A 12 7.108 7.908 -0.761 1.00 1.35 H new ATOM 0 HB3 ALA A 12 7.221 8.413 0.942 1.00 1.35 H new ATOM 199 N ILE A 13 5.344 10.310 2.005 1.00 0.97 N ATOM 200 CA ILE A 13 4.687 10.701 3.281 1.00 0.99 C ATOM 201 C ILE A 13 3.867 11.990 3.101 1.00 0.85 C ATOM 202 O ILE A 13 3.052 12.325 3.939 1.00 0.91 O ATOM 203 CB ILE A 13 5.832 10.920 4.275 1.00 0.96 C ATOM 204 CG1 ILE A 13 5.287 10.872 5.706 1.00 1.16 C ATOM 205 CG2 ILE A 13 6.469 12.287 4.024 1.00 0.73 C ATOM 206 CD1 ILE A 13 5.723 9.567 6.375 1.00 1.45 C ATOM 0 H ILE A 13 6.271 10.710 1.862 1.00 0.97 H new ATOM 0 HA ILE A 13 3.990 9.938 3.627 1.00 0.99 H new ATOM 0 HB ILE A 13 6.579 10.137 4.143 1.00 0.96 H new ATOM 0 HG12 ILE A 13 5.655 11.726 6.275 1.00 1.16 H new ATOM 0 HG13 ILE A 13 4.199 10.941 5.695 1.00 1.16 H new ATOM 0 HG21 ILE A 13 7.284 12.444 4.731 1.00 0.73 H new ATOM 0 HG22 ILE A 13 6.858 12.326 3.007 1.00 0.73 H new ATOM 0 HG23 ILE A 13 5.719 13.067 4.155 1.00 0.73 H new ATOM 0 HD11 ILE A 13 5.335 9.533 7.393 1.00 1.45 H new ATOM 0 HD12 ILE A 13 5.333 8.720 5.810 1.00 1.45 H new ATOM 0 HD13 ILE A 13 6.812 9.517 6.399 1.00 1.45 H new ATOM 218 N ARG A 14 4.092 12.725 2.021 1.00 0.69 N ATOM 219 CA ARG A 14 3.333 14.016 1.794 1.00 0.57 C ATOM 220 C ARG A 14 1.881 13.829 2.217 1.00 0.57 C ATOM 221 O ARG A 14 1.312 14.636 2.924 1.00 0.57 O ATOM 222 CB ARG A 14 3.425 14.299 0.285 1.00 0.52 C ATOM 223 CG ARG A 14 2.111 14.924 -0.209 1.00 0.48 C ATOM 224 CD ARG A 14 2.361 15.765 -1.459 1.00 0.54 C ATOM 225 NE ARG A 14 1.078 16.507 -1.661 1.00 0.54 N ATOM 226 CZ ARG A 14 1.050 17.805 -1.641 1.00 0.54 C ATOM 227 NH1 ARG A 14 1.754 18.464 -0.773 1.00 0.58 N ATOM 228 NH2 ARG A 14 0.294 18.441 -2.478 1.00 0.58 N ATOM 0 H ARG A 14 4.764 12.488 1.291 1.00 0.69 H new ATOM 0 HA ARG A 14 3.743 14.843 2.373 1.00 0.57 H new ATOM 0 HB2 ARG A 14 4.258 14.973 0.082 1.00 0.52 H new ATOM 0 HB3 ARG A 14 3.624 13.374 -0.256 1.00 0.52 H new ATOM 0 HG2 ARG A 14 1.387 14.139 -0.429 1.00 0.48 H new ATOM 0 HG3 ARG A 14 1.679 15.545 0.575 1.00 0.48 H new ATOM 0 HD2 ARG A 14 3.199 16.448 -1.319 1.00 0.54 H new ATOM 0 HD3 ARG A 14 2.600 15.140 -2.319 1.00 0.54 H new ATOM 0 HE ARG A 14 0.214 15.987 -1.816 1.00 0.54 H new ATOM 0 HH11 ARG A 14 2.334 17.962 -0.101 1.00 0.58 H new ATOM 0 HH12 ARG A 14 1.727 19.484 -0.763 1.00 0.58 H new ATOM 0 HH21 ARG A 14 -0.275 17.922 -3.147 1.00 0.58 H new ATOM 0 HH22 ARG A 14 0.267 19.461 -2.468 1.00 0.58 H new ATOM 465 N LEU A 29 -6.571 4.644 1.284 1.00 0.40 N ATOM 466 CA LEU A 29 -7.642 3.616 1.432 1.00 0.45 C ATOM 467 C LEU A 29 -7.596 2.713 0.199 1.00 0.48 C ATOM 468 O LEU A 29 -7.671 1.501 0.299 1.00 0.53 O ATOM 469 CB LEU A 29 -8.958 4.418 1.533 1.00 0.47 C ATOM 470 CG LEU A 29 -9.941 4.038 0.416 1.00 0.54 C ATOM 471 CD1 LEU A 29 -10.575 2.681 0.724 1.00 0.63 C ATOM 472 CD2 LEU A 29 -11.040 5.096 0.329 1.00 0.58 C ATOM 0 HA LEU A 29 -7.534 2.974 2.306 1.00 0.45 H new ATOM 0 HB2 LEU A 29 -9.421 4.237 2.503 1.00 0.47 H new ATOM 0 HB3 LEU A 29 -8.740 5.484 1.478 1.00 0.47 H new ATOM 0 HG LEU A 29 -9.405 3.981 -0.531 1.00 0.54 H new ATOM 0 HD11 LEU A 29 -11.272 2.416 -0.071 1.00 0.63 H new ATOM 0 HD12 LEU A 29 -9.795 1.922 0.792 1.00 0.63 H new ATOM 0 HD13 LEU A 29 -11.111 2.736 1.672 1.00 0.63 H new ATOM 0 HD21 LEU A 29 -11.740 4.829 -0.463 1.00 0.58 H new ATOM 0 HD22 LEU A 29 -11.571 5.148 1.280 1.00 0.58 H new ATOM 0 HD23 LEU A 29 -10.595 6.066 0.108 1.00 0.58 H new ATOM 484 N GLN A 30 -7.445 3.306 -0.962 1.00 0.48 N ATOM 485 CA GLN A 30 -7.361 2.495 -2.207 1.00 0.54 C ATOM 486 C GLN A 30 -6.180 1.533 -2.095 1.00 0.54 C ATOM 487 O GLN A 30 -6.306 0.341 -2.305 1.00 0.59 O ATOM 488 CB GLN A 30 -7.132 3.500 -3.340 1.00 0.55 C ATOM 489 CG GLN A 30 -8.476 3.964 -3.902 1.00 0.61 C ATOM 490 CD GLN A 30 -8.234 4.977 -5.021 1.00 0.65 C ATOM 491 OE1 GLN A 30 -7.995 6.138 -4.764 1.00 0.68 O ATOM 492 NE2 GLN A 30 -8.282 4.586 -6.261 1.00 0.76 N ATOM 0 H GLN A 30 -7.377 4.315 -1.096 1.00 0.48 H new ATOM 0 HA GLN A 30 -8.259 1.903 -2.383 1.00 0.54 H new ATOM 0 HB2 GLN A 30 -6.567 4.356 -2.970 1.00 0.55 H new ATOM 0 HB3 GLN A 30 -6.536 3.042 -4.130 1.00 0.55 H new ATOM 0 HG2 GLN A 30 -9.038 3.111 -4.283 1.00 0.61 H new ATOM 0 HG3 GLN A 30 -9.077 4.414 -3.112 1.00 0.61 H new ATOM 0 HE21 GLN A 30 -8.483 3.610 -6.481 1.00 0.76 H new ATOM 0 HE22 GLN A 30 -8.119 5.255 -7.013 1.00 0.76 H new ATOM 501 N ASN A 31 -5.038 2.055 -1.729 1.00 0.51 N ATOM 502 CA ASN A 31 -3.829 1.193 -1.560 1.00 0.54 C ATOM 503 C ASN A 31 -4.131 0.081 -0.555 1.00 0.54 C ATOM 504 O ASN A 31 -3.897 -1.081 -0.811 1.00 0.58 O ATOM 505 CB ASN A 31 -2.737 2.126 -1.027 1.00 0.54 C ATOM 506 CG ASN A 31 -1.973 2.743 -2.195 1.00 0.59 C ATOM 507 OD1 ASN A 31 -1.013 2.179 -2.673 1.00 0.71 O ATOM 508 ND2 ASN A 31 -2.362 3.886 -2.684 1.00 0.58 N ATOM 0 H ASN A 31 -4.890 3.046 -1.539 1.00 0.51 H new ATOM 0 HA ASN A 31 -3.523 0.715 -2.490 1.00 0.54 H new ATOM 0 HB2 ASN A 31 -3.182 2.911 -0.416 1.00 0.54 H new ATOM 0 HB3 ASN A 31 -2.053 1.571 -0.385 1.00 0.54 H new ATOM 0 HD21 ASN A 31 -1.859 4.304 -3.467 1.00 0.58 H new ATOM 0 HD22 ASN A 31 -3.170 4.363 -2.284 1.00 0.58 H new ATOM 515 N LEU A 32 -4.676 0.441 0.575 1.00 0.51 N ATOM 516 CA LEU A 32 -5.032 -0.569 1.607 1.00 0.53 C ATOM 517 C LEU A 32 -5.993 -1.589 1.007 1.00 0.55 C ATOM 518 O LEU A 32 -5.812 -2.772 1.152 1.00 0.57 O ATOM 519 CB LEU A 32 -5.708 0.226 2.730 1.00 0.54 C ATOM 520 CG LEU A 32 -5.783 -0.626 3.999 1.00 0.60 C ATOM 521 CD1 LEU A 32 -5.183 0.153 5.168 1.00 0.71 C ATOM 522 CD2 LEU A 32 -7.246 -0.953 4.311 1.00 0.74 C ATOM 0 H LEU A 32 -4.892 1.405 0.828 1.00 0.51 H new ATOM 0 HA LEU A 32 -4.166 -1.119 1.976 1.00 0.53 H new ATOM 0 HB2 LEU A 32 -5.148 1.140 2.928 1.00 0.54 H new ATOM 0 HB3 LEU A 32 -6.710 0.526 2.423 1.00 0.54 H new ATOM 0 HG LEU A 32 -5.226 -1.551 3.847 1.00 0.60 H new ATOM 0 HD11 LEU A 32 -5.235 -0.452 6.073 1.00 0.71 H new ATOM 0 HD12 LEU A 32 -4.142 0.391 4.950 1.00 0.71 H new ATOM 0 HD13 LEU A 32 -5.743 1.076 5.316 1.00 0.71 H new ATOM 0 HD21 LEU A 32 -7.298 -1.560 5.215 1.00 0.74 H new ATOM 0 HD22 LEU A 32 -7.801 -0.027 4.463 1.00 0.74 H new ATOM 0 HD23 LEU A 32 -7.681 -1.505 3.478 1.00 0.74 H new ATOM 534 N PHE A 33 -6.995 -1.133 0.310 1.00 0.55 N ATOM 535 CA PHE A 33 -7.960 -2.081 -0.326 1.00 0.60 C ATOM 536 C PHE A 33 -7.222 -3.008 -1.301 1.00 0.61 C ATOM 537 O PHE A 33 -7.414 -4.209 -1.291 1.00 0.65 O ATOM 538 CB PHE A 33 -8.968 -1.197 -1.066 1.00 0.63 C ATOM 539 CG PHE A 33 -10.266 -1.161 -0.294 1.00 0.70 C ATOM 540 CD1 PHE A 33 -10.326 -0.508 0.944 1.00 0.76 C ATOM 541 CD2 PHE A 33 -11.405 -1.784 -0.814 1.00 0.84 C ATOM 542 CE1 PHE A 33 -11.528 -0.478 1.661 1.00 0.87 C ATOM 543 CE2 PHE A 33 -12.607 -1.754 -0.097 1.00 0.95 C ATOM 544 CZ PHE A 33 -12.669 -1.100 1.141 1.00 0.93 C ATOM 0 H PHE A 33 -7.190 -0.145 0.151 1.00 0.55 H new ATOM 0 HA PHE A 33 -8.454 -2.721 0.405 1.00 0.60 H new ATOM 0 HB2 PHE A 33 -8.570 -0.188 -1.178 1.00 0.63 H new ATOM 0 HB3 PHE A 33 -9.140 -1.585 -2.070 1.00 0.63 H new ATOM 0 HD1 PHE A 33 -9.446 -0.028 1.345 1.00 0.76 H new ATOM 0 HD2 PHE A 33 -11.357 -2.288 -1.768 1.00 0.84 H new ATOM 0 HE1 PHE A 33 -11.575 0.025 2.615 1.00 0.87 H new ATOM 0 HE2 PHE A 33 -13.487 -2.235 -0.498 1.00 0.95 H new ATOM 0 HZ PHE A 33 -13.597 -1.076 1.693 1.00 0.93 H new ATOM 554 N ILE A 34 -6.364 -2.462 -2.131 1.00 0.60 N ATOM 555 CA ILE A 34 -5.603 -3.320 -3.096 1.00 0.64 C ATOM 556 C ILE A 34 -4.498 -4.101 -2.364 1.00 0.61 C ATOM 557 O ILE A 34 -4.287 -5.272 -2.619 1.00 0.64 O ATOM 558 CB ILE A 34 -5.000 -2.340 -4.112 1.00 0.68 C ATOM 559 CG1 ILE A 34 -6.106 -1.815 -5.033 1.00 0.74 C ATOM 560 CG2 ILE A 34 -3.939 -3.053 -4.958 1.00 0.77 C ATOM 561 CD1 ILE A 34 -5.993 -0.295 -5.154 1.00 0.79 C ATOM 0 H ILE A 34 -6.158 -1.464 -2.182 1.00 0.60 H new ATOM 0 HA ILE A 34 -6.239 -4.062 -3.579 1.00 0.64 H new ATOM 0 HB ILE A 34 -4.539 -1.510 -3.576 1.00 0.68 H new ATOM 0 HG12 ILE A 34 -6.023 -2.276 -6.017 1.00 0.74 H new ATOM 0 HG13 ILE A 34 -7.084 -2.087 -4.636 1.00 0.74 H new ATOM 0 HG21 ILE A 34 -3.515 -2.352 -5.677 1.00 0.77 H new ATOM 0 HG22 ILE A 34 -3.148 -3.429 -4.309 1.00 0.77 H new ATOM 0 HG23 ILE A 34 -4.398 -3.886 -5.491 1.00 0.77 H new ATOM 0 HD11 ILE A 34 -6.780 0.077 -5.809 1.00 0.79 H new ATOM 0 HD12 ILE A 34 -6.098 0.157 -4.168 1.00 0.79 H new ATOM 0 HD13 ILE A 34 -5.020 -0.035 -5.571 1.00 0.79 H new ATOM 573 N ASN A 35 -3.804 -3.469 -1.448 1.00 0.58 N ATOM 574 CA ASN A 35 -2.728 -4.169 -0.699 1.00 0.58 C ATOM 575 C ASN A 35 -3.347 -5.196 0.233 1.00 0.56 C ATOM 576 O ASN A 35 -2.909 -6.331 0.302 1.00 0.58 O ATOM 577 CB ASN A 35 -2.012 -3.068 0.092 1.00 0.59 C ATOM 578 CG ASN A 35 -0.790 -3.652 0.797 1.00 0.66 C ATOM 579 OD1 ASN A 35 -0.803 -3.852 1.990 1.00 0.71 O ATOM 580 ND2 ASN A 35 0.272 -3.938 0.104 1.00 0.77 N ATOM 0 H ASN A 35 -3.942 -2.492 -1.190 1.00 0.58 H new ATOM 0 HA ASN A 35 -2.036 -4.703 -1.350 1.00 0.58 H new ATOM 0 HB2 ASN A 35 -1.707 -2.265 -0.579 1.00 0.59 H new ATOM 0 HB3 ASN A 35 -2.692 -2.632 0.824 1.00 0.59 H new ATOM 0 HD21 ASN A 35 1.092 -4.330 0.566 1.00 0.77 H new ATOM 0 HD22 ASN A 35 0.285 -3.770 -0.902 1.00 0.77 H new ATOM 587 N PHE A 36 -4.373 -4.810 0.939 1.00 0.55 N ATOM 588 CA PHE A 36 -5.033 -5.772 1.864 1.00 0.57 C ATOM 589 C PHE A 36 -5.554 -6.975 1.070 1.00 0.57 C ATOM 590 O PHE A 36 -5.327 -8.116 1.429 1.00 0.58 O ATOM 591 CB PHE A 36 -6.185 -5.005 2.521 1.00 0.61 C ATOM 592 CG PHE A 36 -6.928 -5.913 3.470 1.00 0.72 C ATOM 593 CD1 PHE A 36 -6.329 -6.314 4.669 1.00 0.82 C ATOM 594 CD2 PHE A 36 -8.215 -6.358 3.147 1.00 0.83 C ATOM 595 CE1 PHE A 36 -7.018 -7.158 5.547 1.00 0.98 C ATOM 596 CE2 PHE A 36 -8.904 -7.203 4.024 1.00 0.99 C ATOM 597 CZ PHE A 36 -8.305 -7.604 5.224 1.00 1.04 C ATOM 0 H PHE A 36 -4.781 -3.875 0.916 1.00 0.55 H new ATOM 0 HA PHE A 36 -4.345 -6.156 2.617 1.00 0.57 H new ATOM 0 HB2 PHE A 36 -5.798 -4.140 3.059 1.00 0.61 H new ATOM 0 HB3 PHE A 36 -6.865 -4.627 1.757 1.00 0.61 H new ATOM 0 HD1 PHE A 36 -5.335 -5.972 4.917 1.00 0.82 H new ATOM 0 HD2 PHE A 36 -8.676 -6.049 2.221 1.00 0.83 H new ATOM 0 HE1 PHE A 36 -6.557 -7.465 6.474 1.00 0.98 H new ATOM 0 HE2 PHE A 36 -9.898 -7.546 3.775 1.00 0.99 H new ATOM 0 HZ PHE A 36 -8.836 -8.257 5.901 1.00 1.04 H new ATOM 607 N ALA A 37 -6.227 -6.718 -0.019 1.00 0.59 N ATOM 608 CA ALA A 37 -6.751 -7.829 -0.868 1.00 0.64 C ATOM 609 C ALA A 37 -5.583 -8.677 -1.389 1.00 0.62 C ATOM 610 O ALA A 37 -5.612 -9.893 -1.325 1.00 0.63 O ATOM 611 CB ALA A 37 -7.480 -7.137 -2.025 1.00 0.70 C ATOM 0 H ALA A 37 -6.438 -5.780 -0.360 1.00 0.59 H new ATOM 0 HA ALA A 37 -7.414 -8.499 -0.320 1.00 0.64 H new ATOM 0 HB1 ALA A 37 -7.895 -7.889 -2.696 1.00 0.70 H new ATOM 0 HB2 ALA A 37 -8.286 -6.519 -1.629 1.00 0.70 H new ATOM 0 HB3 ALA A 37 -6.778 -6.509 -2.574 1.00 0.70 H new ATOM 617 N LEU A 38 -4.547 -8.041 -1.887 1.00 0.62 N ATOM 618 CA LEU A 38 -3.368 -8.809 -2.393 1.00 0.64 C ATOM 619 C LEU A 38 -2.768 -9.639 -1.255 1.00 0.59 C ATOM 620 O LEU A 38 -2.520 -10.819 -1.406 1.00 0.60 O ATOM 621 CB LEU A 38 -2.372 -7.751 -2.885 1.00 0.70 C ATOM 622 CG LEU A 38 -2.719 -7.349 -4.320 1.00 0.78 C ATOM 623 CD1 LEU A 38 -1.928 -6.099 -4.705 1.00 0.85 C ATOM 624 CD2 LEU A 38 -2.357 -8.491 -5.271 1.00 0.91 C ATOM 0 H LEU A 38 -4.469 -7.027 -1.964 1.00 0.62 H new ATOM 0 HA LEU A 38 -3.633 -9.502 -3.191 1.00 0.64 H new ATOM 0 HB2 LEU A 38 -2.403 -6.877 -2.234 1.00 0.70 H new ATOM 0 HB3 LEU A 38 -1.357 -8.145 -2.842 1.00 0.70 H new ATOM 0 HG LEU A 38 -3.787 -7.141 -4.390 1.00 0.78 H new ATOM 0 HD11 LEU A 38 -2.175 -5.813 -5.727 1.00 0.85 H new ATOM 0 HD12 LEU A 38 -2.183 -5.284 -4.028 1.00 0.85 H new ATOM 0 HD13 LEU A 38 -0.861 -6.308 -4.635 1.00 0.85 H new ATOM 0 HD21 LEU A 38 -2.604 -8.205 -6.293 1.00 0.91 H new ATOM 0 HD22 LEU A 38 -1.289 -8.699 -5.200 1.00 0.91 H new ATOM 0 HD23 LEU A 38 -2.919 -9.384 -4.998 1.00 0.91 H new ATOM 636 N ILE A 39 -2.559 -9.043 -0.106 1.00 0.57 N ATOM 637 CA ILE A 39 -2.005 -9.828 1.041 1.00 0.58 C ATOM 638 C ILE A 39 -2.975 -10.971 1.366 1.00 0.54 C ATOM 639 O ILE A 39 -2.572 -12.102 1.557 1.00 0.55 O ATOM 640 CB ILE A 39 -1.906 -8.837 2.210 1.00 0.62 C ATOM 641 CG1 ILE A 39 -0.780 -7.834 1.937 1.00 0.69 C ATOM 642 CG2 ILE A 39 -1.599 -9.591 3.508 1.00 0.67 C ATOM 643 CD1 ILE A 39 -0.822 -6.720 2.987 1.00 0.74 C ATOM 0 H ILE A 39 -2.745 -8.059 0.086 1.00 0.57 H new ATOM 0 HA ILE A 39 -1.031 -10.269 0.827 1.00 0.58 H new ATOM 0 HB ILE A 39 -2.855 -8.311 2.310 1.00 0.62 H new ATOM 0 HG12 ILE A 39 0.186 -8.339 1.965 1.00 0.69 H new ATOM 0 HG13 ILE A 39 -0.889 -7.411 0.938 1.00 0.69 H new ATOM 0 HG21 ILE A 39 -1.530 -8.882 4.333 1.00 0.67 H new ATOM 0 HG22 ILE A 39 -2.396 -10.307 3.710 1.00 0.67 H new ATOM 0 HG23 ILE A 39 -0.652 -10.121 3.405 1.00 0.67 H new ATOM 0 HD11 ILE A 39 -0.021 -6.007 2.793 1.00 0.74 H new ATOM 0 HD12 ILE A 39 -1.783 -6.209 2.937 1.00 0.74 H new ATOM 0 HD13 ILE A 39 -0.691 -7.151 3.980 1.00 0.74 H new ATOM 655 N LEU A 40 -4.256 -10.682 1.400 1.00 0.54 N ATOM 656 CA LEU A 40 -5.261 -11.749 1.685 1.00 0.56 C ATOM 657 C LEU A 40 -5.207 -12.831 0.598 1.00 0.54 C ATOM 658 O LEU A 40 -5.149 -14.010 0.896 1.00 0.54 O ATOM 659 CB LEU A 40 -6.622 -11.042 1.681 1.00 0.64 C ATOM 660 CG LEU A 40 -7.407 -11.436 2.933 1.00 0.94 C ATOM 661 CD1 LEU A 40 -6.896 -10.632 4.128 1.00 1.15 C ATOM 662 CD2 LEU A 40 -8.890 -11.135 2.719 1.00 1.23 C ATOM 0 H LEU A 40 -4.645 -9.753 1.242 1.00 0.54 H new ATOM 0 HA LEU A 40 -5.072 -12.246 2.637 1.00 0.56 H new ATOM 0 HB2 LEU A 40 -6.482 -9.961 1.652 1.00 0.64 H new ATOM 0 HB3 LEU A 40 -7.183 -11.315 0.787 1.00 0.64 H new ATOM 0 HG LEU A 40 -7.274 -12.501 3.125 1.00 0.94 H new ATOM 0 HD11 LEU A 40 -7.455 -10.912 5.021 1.00 1.15 H new ATOM 0 HD12 LEU A 40 -5.838 -10.842 4.282 1.00 1.15 H new ATOM 0 HD13 LEU A 40 -7.031 -9.568 3.935 1.00 1.15 H new ATOM 0 HD21 LEU A 40 -9.451 -11.415 3.611 1.00 1.23 H new ATOM 0 HD22 LEU A 40 -9.021 -10.070 2.528 1.00 1.23 H new ATOM 0 HD23 LEU A 40 -9.257 -11.705 1.865 1.00 1.23 H new ATOM 674 N ILE A 41 -5.214 -12.448 -0.661 1.00 0.55 N ATOM 675 CA ILE A 41 -5.156 -13.478 -1.746 1.00 0.59 C ATOM 676 C ILE A 41 -3.813 -14.226 -1.693 1.00 0.55 C ATOM 677 O ILE A 41 -3.777 -15.436 -1.782 1.00 0.57 O ATOM 678 CB ILE A 41 -5.357 -12.713 -3.072 1.00 0.69 C ATOM 679 CG1 ILE A 41 -6.058 -13.627 -4.078 1.00 0.80 C ATOM 680 CG2 ILE A 41 -4.017 -12.258 -3.664 1.00 0.73 C ATOM 681 CD1 ILE A 41 -7.488 -13.137 -4.307 1.00 1.30 C ATOM 0 H ILE A 41 -5.257 -11.480 -0.978 1.00 0.55 H new ATOM 0 HA ILE A 41 -5.927 -14.241 -1.637 1.00 0.59 H new ATOM 0 HB ILE A 41 -5.962 -11.830 -2.867 1.00 0.69 H new ATOM 0 HG12 ILE A 41 -5.510 -13.635 -5.020 1.00 0.80 H new ATOM 0 HG13 ILE A 41 -6.069 -14.652 -3.707 1.00 0.80 H new ATOM 0 HG21 ILE A 41 -4.194 -11.723 -4.597 1.00 0.73 H new ATOM 0 HG22 ILE A 41 -3.512 -11.599 -2.958 1.00 0.73 H new ATOM 0 HG23 ILE A 41 -3.391 -13.129 -3.859 1.00 0.73 H new ATOM 0 HD11 ILE A 41 -7.986 -13.790 -5.024 1.00 1.30 H new ATOM 0 HD12 ILE A 41 -8.033 -13.152 -3.363 1.00 1.30 H new ATOM 0 HD13 ILE A 41 -7.466 -12.119 -4.697 1.00 1.30 H new ATOM 693 N PHE A 42 -2.716 -13.525 -1.518 1.00 0.55 N ATOM 694 CA PHE A 42 -1.391 -14.219 -1.434 1.00 0.58 C ATOM 695 C PHE A 42 -1.378 -15.176 -0.232 1.00 0.54 C ATOM 696 O PHE A 42 -0.795 -16.245 -0.281 1.00 0.58 O ATOM 697 CB PHE A 42 -0.355 -13.101 -1.253 1.00 0.65 C ATOM 698 CG PHE A 42 0.241 -12.747 -2.595 1.00 0.82 C ATOM 699 CD1 PHE A 42 1.194 -13.589 -3.180 1.00 1.16 C ATOM 700 CD2 PHE A 42 -0.161 -11.580 -3.256 1.00 0.93 C ATOM 701 CE1 PHE A 42 1.746 -13.264 -4.425 1.00 1.38 C ATOM 702 CE2 PHE A 42 0.389 -11.254 -4.502 1.00 1.12 C ATOM 703 CZ PHE A 42 1.343 -12.096 -5.086 1.00 1.27 C ATOM 0 H PHE A 42 -2.681 -12.509 -1.430 1.00 0.55 H new ATOM 0 HA PHE A 42 -1.180 -14.817 -2.321 1.00 0.58 H new ATOM 0 HB2 PHE A 42 -0.825 -12.224 -0.808 1.00 0.65 H new ATOM 0 HB3 PHE A 42 0.429 -13.424 -0.568 1.00 0.65 H new ATOM 0 HD1 PHE A 42 1.504 -14.490 -2.671 1.00 1.16 H new ATOM 0 HD2 PHE A 42 -0.896 -10.930 -2.804 1.00 0.93 H new ATOM 0 HE1 PHE A 42 2.482 -13.913 -4.876 1.00 1.38 H new ATOM 0 HE2 PHE A 42 0.078 -10.354 -5.012 1.00 1.12 H new ATOM 0 HZ PHE A 42 1.769 -11.845 -6.046 1.00 1.27 H new ATOM 713 N LEU A 43 -2.046 -14.809 0.835 1.00 0.51 N ATOM 714 CA LEU A 43 -2.109 -15.689 2.035 1.00 0.54 C ATOM 715 C LEU A 43 -3.086 -16.827 1.743 1.00 0.52 C ATOM 716 O LEU A 43 -2.784 -17.986 1.951 1.00 0.56 O ATOM 717 CB LEU A 43 -2.567 -14.770 3.192 1.00 0.60 C ATOM 718 CG LEU A 43 -3.882 -15.251 3.822 1.00 0.63 C ATOM 719 CD1 LEU A 43 -3.625 -16.487 4.684 1.00 0.73 C ATOM 720 CD2 LEU A 43 -4.450 -14.138 4.703 1.00 0.74 C ATOM 0 H LEU A 43 -2.554 -13.929 0.923 1.00 0.51 H new ATOM 0 HA LEU A 43 -1.160 -16.156 2.299 1.00 0.54 H new ATOM 0 HB2 LEU A 43 -1.790 -14.735 3.956 1.00 0.60 H new ATOM 0 HB3 LEU A 43 -2.694 -13.754 2.819 1.00 0.60 H new ATOM 0 HG LEU A 43 -4.589 -15.503 3.032 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -4.562 -16.822 5.128 1.00 0.73 H new ATOM 0 HD12 LEU A 43 -3.211 -17.283 4.065 1.00 0.73 H new ATOM 0 HD13 LEU A 43 -2.918 -16.238 5.475 1.00 0.73 H new ATOM 0 HD21 LEU A 43 -5.384 -14.472 5.154 1.00 0.74 H new ATOM 0 HD22 LEU A 43 -3.734 -13.895 5.488 1.00 0.74 H new ATOM 0 HD23 LEU A 43 -4.637 -13.253 4.095 1.00 0.74 H new ATOM 732 N LEU A 44 -4.240 -16.506 1.215 1.00 0.51 N ATOM 733 CA LEU A 44 -5.212 -17.571 0.860 1.00 0.56 C ATOM 734 C LEU A 44 -4.576 -18.476 -0.202 1.00 0.55 C ATOM 735 O LEU A 44 -4.803 -19.670 -0.230 1.00 0.59 O ATOM 736 CB LEU A 44 -6.437 -16.839 0.299 1.00 0.64 C ATOM 737 CG LEU A 44 -7.325 -16.361 1.450 1.00 0.77 C ATOM 738 CD1 LEU A 44 -8.247 -15.246 0.955 1.00 0.85 C ATOM 739 CD2 LEU A 44 -8.173 -17.527 1.958 1.00 0.97 C ATOM 0 H LEU A 44 -4.546 -15.553 1.017 1.00 0.51 H new ATOM 0 HA LEU A 44 -5.492 -18.196 1.708 1.00 0.56 H new ATOM 0 HB2 LEU A 44 -6.120 -15.989 -0.305 1.00 0.64 H new ATOM 0 HB3 LEU A 44 -7.001 -17.503 -0.356 1.00 0.64 H new ATOM 0 HG LEU A 44 -6.697 -15.985 2.258 1.00 0.77 H new ATOM 0 HD11 LEU A 44 -8.879 -14.906 1.775 1.00 0.85 H new ATOM 0 HD12 LEU A 44 -7.647 -14.413 0.590 1.00 0.85 H new ATOM 0 HD13 LEU A 44 -8.873 -15.624 0.147 1.00 0.85 H new ATOM 0 HD21 LEU A 44 -8.806 -17.187 2.778 1.00 0.97 H new ATOM 0 HD22 LEU A 44 -8.799 -17.902 1.148 1.00 0.97 H new ATOM 0 HD23 LEU A 44 -7.520 -18.325 2.311 1.00 0.97 H new ATOM 751 N LEU A 45 -3.761 -17.909 -1.066 1.00 0.53 N ATOM 752 CA LEU A 45 -3.097 -18.736 -2.119 1.00 0.60 C ATOM 753 C LEU A 45 -2.019 -19.622 -1.496 1.00 0.59 C ATOM 754 O LEU A 45 -1.978 -20.818 -1.727 1.00 0.65 O ATOM 755 CB LEU A 45 -2.477 -17.732 -3.096 1.00 0.67 C ATOM 756 CG LEU A 45 -3.508 -17.341 -4.157 1.00 0.79 C ATOM 757 CD1 LEU A 45 -3.056 -16.061 -4.859 1.00 0.85 C ATOM 758 CD2 LEU A 45 -3.632 -18.466 -5.186 1.00 0.97 C ATOM 0 H LEU A 45 -3.531 -16.915 -1.084 1.00 0.53 H new ATOM 0 HA LEU A 45 -3.801 -19.401 -2.620 1.00 0.60 H new ATOM 0 HB2 LEU A 45 -2.141 -16.846 -2.557 1.00 0.67 H new ATOM 0 HB3 LEU A 45 -1.599 -18.168 -3.572 1.00 0.67 H new ATOM 0 HG LEU A 45 -4.474 -17.174 -3.680 1.00 0.79 H new ATOM 0 HD11 LEU A 45 -3.790 -15.782 -5.615 1.00 0.85 H new ATOM 0 HD12 LEU A 45 -2.965 -15.258 -4.128 1.00 0.85 H new ATOM 0 HD13 LEU A 45 -2.090 -16.229 -5.336 1.00 0.85 H new ATOM 0 HD21 LEU A 45 -4.366 -18.188 -5.942 1.00 0.97 H new ATOM 0 HD22 LEU A 45 -2.666 -18.632 -5.662 1.00 0.97 H new ATOM 0 HD23 LEU A 45 -3.953 -19.381 -4.688 1.00 0.97 H new ATOM 770 N ILE A 46 -1.165 -19.054 -0.686 1.00 0.57 N ATOM 771 CA ILE A 46 -0.106 -19.879 -0.026 1.00 0.63 C ATOM 772 C ILE A 46 -0.774 -20.924 0.880 1.00 0.60 C ATOM 773 O ILE A 46 -0.332 -22.054 0.963 1.00 0.66 O ATOM 774 CB ILE A 46 0.779 -18.892 0.762 1.00 0.70 C ATOM 775 CG1 ILE A 46 2.185 -19.478 0.910 1.00 0.87 C ATOM 776 CG2 ILE A 46 0.202 -18.624 2.156 1.00 0.68 C ATOM 777 CD1 ILE A 46 3.222 -18.400 0.597 1.00 1.36 C ATOM 0 H ILE A 46 -1.153 -18.061 -0.453 1.00 0.57 H new ATOM 0 HA ILE A 46 0.508 -20.431 -0.738 1.00 0.63 H new ATOM 0 HB ILE A 46 0.814 -17.951 0.212 1.00 0.70 H new ATOM 0 HG12 ILE A 46 2.329 -19.853 1.923 1.00 0.87 H new ATOM 0 HG13 ILE A 46 2.310 -20.325 0.236 1.00 0.87 H new ATOM 0 HG21 ILE A 46 0.847 -17.925 2.688 1.00 0.68 H new ATOM 0 HG22 ILE A 46 -0.796 -18.197 2.061 1.00 0.68 H new ATOM 0 HG23 ILE A 46 0.144 -19.560 2.712 1.00 0.68 H new ATOM 0 HD11 ILE A 46 4.224 -18.817 0.702 1.00 1.36 H new ATOM 0 HD12 ILE A 46 3.082 -18.046 -0.424 1.00 1.36 H new ATOM 0 HD13 ILE A 46 3.101 -17.567 1.289 1.00 1.36 H new ATOM 789 N ALA A 47 -1.861 -20.563 1.528 1.00 0.55 N ATOM 790 CA ALA A 47 -2.581 -21.545 2.393 1.00 0.59 C ATOM 791 C ALA A 47 -3.116 -22.693 1.526 1.00 0.62 C ATOM 792 O ALA A 47 -2.987 -23.851 1.872 1.00 0.68 O ATOM 793 CB ALA A 47 -3.733 -20.761 3.033 1.00 0.63 C ATOM 0 H ALA A 47 -2.276 -19.632 1.492 1.00 0.55 H new ATOM 0 HA ALA A 47 -1.935 -21.985 3.153 1.00 0.59 H new ATOM 0 HB1 ALA A 47 -4.306 -21.422 3.683 1.00 0.63 H new ATOM 0 HB2 ALA A 47 -3.330 -19.935 3.619 1.00 0.63 H new ATOM 0 HB3 ALA A 47 -4.383 -20.367 2.252 1.00 0.63 H new ATOM 799 N ILE A 48 -3.698 -22.379 0.390 1.00 0.63 N ATOM 800 CA ILE A 48 -4.220 -23.456 -0.511 1.00 0.74 C ATOM 801 C ILE A 48 -3.057 -24.344 -0.976 1.00 0.77 C ATOM 802 O ILE A 48 -3.156 -25.557 -0.977 1.00 0.85 O ATOM 803 CB ILE A 48 -4.864 -22.718 -1.697 1.00 0.84 C ATOM 804 CG1 ILE A 48 -6.193 -22.098 -1.255 1.00 0.90 C ATOM 805 CG2 ILE A 48 -5.132 -23.697 -2.846 1.00 0.98 C ATOM 806 CD1 ILE A 48 -6.618 -21.026 -2.262 1.00 1.00 C ATOM 0 H ILE A 48 -3.833 -21.427 0.050 1.00 0.63 H new ATOM 0 HA ILE A 48 -4.941 -24.107 -0.016 1.00 0.74 H new ATOM 0 HB ILE A 48 -4.182 -21.938 -2.036 1.00 0.84 H new ATOM 0 HG12 ILE A 48 -6.960 -22.869 -1.184 1.00 0.90 H new ATOM 0 HG13 ILE A 48 -6.089 -21.659 -0.263 1.00 0.90 H new ATOM 0 HG21 ILE A 48 -5.588 -23.163 -3.680 1.00 0.98 H new ATOM 0 HG22 ILE A 48 -4.192 -24.143 -3.171 1.00 0.98 H new ATOM 0 HG23 ILE A 48 -5.807 -24.482 -2.505 1.00 0.98 H new ATOM 0 HD11 ILE A 48 -7.564 -20.585 -1.947 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -5.854 -20.250 -2.311 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -6.739 -21.479 -3.246 1.00 1.00 H new ATOM 818 N ILE A 49 -1.952 -23.746 -1.361 1.00 0.77 N ATOM 819 CA ILE A 49 -0.773 -24.551 -1.816 1.00 0.89 C ATOM 820 C ILE A 49 -0.313 -25.501 -0.704 1.00 0.91 C ATOM 821 O ILE A 49 0.118 -26.606 -0.966 1.00 1.03 O ATOM 822 CB ILE A 49 0.323 -23.529 -2.136 1.00 0.94 C ATOM 823 CG1 ILE A 49 -0.074 -22.699 -3.367 1.00 0.99 C ATOM 824 CG2 ILE A 49 1.646 -24.249 -2.417 1.00 1.10 C ATOM 825 CD1 ILE A 49 -0.257 -23.613 -4.584 1.00 1.14 C ATOM 0 H ILE A 49 -1.817 -22.735 -1.379 1.00 0.77 H new ATOM 0 HA ILE A 49 -1.014 -25.168 -2.682 1.00 0.89 H new ATOM 0 HB ILE A 49 0.445 -22.868 -1.278 1.00 0.94 H new ATOM 0 HG12 ILE A 49 -0.999 -22.158 -3.167 1.00 0.99 H new ATOM 0 HG13 ILE A 49 0.693 -21.953 -3.575 1.00 0.99 H new ATOM 0 HG21 ILE A 49 2.419 -23.515 -2.643 1.00 1.10 H new ATOM 0 HG22 ILE A 49 1.940 -24.826 -1.540 1.00 1.10 H new ATOM 0 HG23 ILE A 49 1.522 -24.919 -3.268 1.00 1.10 H new ATOM 0 HD11 ILE A 49 -0.538 -23.014 -5.450 1.00 1.14 H new ATOM 0 HD12 ILE A 49 0.678 -24.134 -4.791 1.00 1.14 H new ATOM 0 HD13 ILE A 49 -1.041 -24.342 -4.377 1.00 1.14 H new