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 Set 1.1: A 31 ASN : amide:sc= 1.18 K(o=2.1,f=-0.38) USER MOD Set 1.2: A 35 ASN : amide:sc= 0.948 K(o=2.1,f=-0.62) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.489 F(o=-1.3,f=-0.49) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 98:sc= 1.02 USER MOD Single : A 11 SER OG : rot 73:sc= 0.966 USER MOD Single : A 30 GLN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 15.576 8.710 -0.173 1.00 0.95 N ATOM 46 CA LYS A 4 14.646 8.504 0.979 1.00 0.93 C ATOM 47 C LYS A 4 14.345 9.841 1.659 1.00 0.87 C ATOM 48 O LYS A 4 13.202 10.203 1.873 1.00 0.83 O ATOM 49 CB LYS A 4 15.405 7.561 1.924 1.00 1.05 C ATOM 50 CG LYS A 4 15.627 6.203 1.241 1.00 1.13 C ATOM 51 CD LYS A 4 17.101 6.063 0.826 1.00 1.22 C ATOM 52 CE LYS A 4 17.190 5.786 -0.680 1.00 1.22 C ATOM 53 NZ LYS A 4 18.577 6.186 -1.077 1.00 1.29 N ATOM 0 HA LYS A 4 13.685 8.088 0.677 1.00 0.93 H new ATOM 0 HB2 LYS A 4 16.364 8.001 2.198 1.00 1.05 H new ATOM 0 HB3 LYS A 4 14.841 7.426 2.847 1.00 1.05 H new ATOM 0 HG2 LYS A 4 15.352 5.395 1.919 1.00 1.13 H new ATOM 0 HG3 LYS A 4 14.983 6.116 0.366 1.00 1.13 H new ATOM 0 HD2 LYS A 4 17.646 6.975 1.071 1.00 1.22 H new ATOM 0 HD3 LYS A 4 17.570 5.252 1.383 1.00 1.22 H new ATOM 0 HE2 LYS A 4 17.007 4.734 -0.897 1.00 1.22 H new ATOM 0 HE3 LYS A 4 16.443 6.359 -1.230 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 18.707 6.023 -2.096 1.00 1.29 H new ATOM 0 HZ2 LYS A 4 18.721 7.194 -0.867 1.00 1.29 H new ATOM 0 HZ3 LYS A 4 19.268 5.619 -0.545 1.00 1.29 H new ATOM 67 N VAL A 5 15.371 10.578 1.980 1.00 0.90 N ATOM 68 CA VAL A 5 15.177 11.913 2.633 1.00 0.87 C ATOM 69 C VAL A 5 14.295 12.806 1.755 1.00 0.80 C ATOM 70 O VAL A 5 13.360 13.430 2.229 1.00 0.77 O ATOM 71 CB VAL A 5 16.580 12.518 2.788 1.00 0.95 C ATOM 72 CG1 VAL A 5 17.303 12.550 1.436 1.00 0.96 C ATOM 73 CG2 VAL A 5 16.452 13.947 3.318 1.00 0.97 C ATOM 0 H VAL A 5 16.343 10.316 1.819 1.00 0.90 H new ATOM 0 HA VAL A 5 14.680 11.821 3.599 1.00 0.87 H new ATOM 0 HB VAL A 5 17.154 11.905 3.483 1.00 0.95 H new ATOM 0 HG11 VAL A 5 18.296 12.982 1.564 1.00 0.96 H new ATOM 0 HG12 VAL A 5 17.396 11.535 1.049 1.00 0.96 H new ATOM 0 HG13 VAL A 5 16.732 13.156 0.732 1.00 0.96 H new ATOM 0 HG21 VAL A 5 17.444 14.383 3.431 1.00 0.97 H new ATOM 0 HG22 VAL A 5 15.870 14.545 2.616 1.00 0.97 H new ATOM 0 HG23 VAL A 5 15.950 13.933 4.285 1.00 0.97 H new ATOM 83 N GLN A 6 14.572 12.851 0.481 1.00 0.79 N ATOM 84 CA GLN A 6 13.747 13.677 -0.447 1.00 0.74 C ATOM 85 C GLN A 6 12.347 13.078 -0.532 1.00 0.67 C ATOM 86 O GLN A 6 11.354 13.781 -0.551 1.00 0.65 O ATOM 87 CB GLN A 6 14.454 13.594 -1.806 1.00 0.78 C ATOM 88 CG GLN A 6 15.006 14.972 -2.188 1.00 0.84 C ATOM 89 CD GLN A 6 16.099 15.386 -1.201 1.00 0.90 C ATOM 90 OE1 GLN A 6 17.142 14.627 -1.038 1.00 0.95 O flip ATOM 91 NE2 GLN A 6 15.998 16.412 -0.566 1.00 0.95 N flip ATOM 0 H GLN A 6 15.341 12.347 0.039 1.00 0.79 H new ATOM 0 HA GLN A 6 13.648 14.711 -0.117 1.00 0.74 H new ATOM 0 HB2 GLN A 6 15.265 12.867 -1.761 1.00 0.78 H new ATOM 0 HB3 GLN A 6 13.757 13.247 -2.569 1.00 0.78 H new ATOM 0 HG2 GLN A 6 15.409 14.944 -3.200 1.00 0.84 H new ATOM 0 HG3 GLN A 6 14.203 15.709 -2.185 1.00 0.84 H new ATOM 0 HE21 GLN A 6 15.182 17.011 -0.691 1.00 0.95 H new ATOM 0 HE22 GLN A 6 16.729 16.678 0.093 1.00 0.95 H new ATOM 100 N TYR A 7 12.278 11.774 -0.551 1.00 0.68 N ATOM 101 CA TYR A 7 10.957 11.074 -0.610 1.00 0.64 C ATOM 102 C TYR A 7 10.099 11.514 0.577 1.00 0.60 C ATOM 103 O TYR A 7 8.966 11.932 0.420 1.00 0.56 O ATOM 104 CB TYR A 7 11.291 9.584 -0.502 1.00 0.71 C ATOM 105 CG TYR A 7 10.254 8.767 -1.240 1.00 0.74 C ATOM 106 CD1 TYR A 7 9.042 8.441 -0.616 1.00 0.82 C ATOM 107 CD2 TYR A 7 10.508 8.331 -2.545 1.00 0.82 C ATOM 108 CE1 TYR A 7 8.087 7.678 -1.300 1.00 0.90 C ATOM 109 CE2 TYR A 7 9.550 7.569 -3.227 1.00 0.90 C ATOM 110 CZ TYR A 7 8.342 7.243 -2.605 1.00 0.90 C ATOM 111 OH TYR A 7 7.401 6.489 -3.277 1.00 1.02 O ATOM 0 H TYR A 7 13.088 11.155 -0.528 1.00 0.68 H new ATOM 0 HA TYR A 7 10.402 11.298 -1.521 1.00 0.64 H new ATOM 0 HB2 TYR A 7 12.280 9.393 -0.919 1.00 0.71 H new ATOM 0 HB3 TYR A 7 11.323 9.285 0.546 1.00 0.71 H new ATOM 0 HD1 TYR A 7 8.845 8.778 0.391 1.00 0.82 H new ATOM 0 HD2 TYR A 7 11.442 8.582 -3.026 1.00 0.82 H new ATOM 0 HE1 TYR A 7 7.153 7.425 -0.820 1.00 0.90 H new ATOM 0 HE2 TYR A 7 9.746 7.233 -4.235 1.00 0.90 H new ATOM 0 HH TYR A 7 7.735 6.271 -4.172 1.00 1.02 H new ATOM 121 N LEU A 8 10.650 11.438 1.760 1.00 0.62 N ATOM 122 CA LEU A 8 9.899 11.868 2.976 1.00 0.60 C ATOM 123 C LEU A 8 9.697 13.382 2.937 1.00 0.57 C ATOM 124 O LEU A 8 8.608 13.880 3.150 1.00 0.54 O ATOM 125 CB LEU A 8 10.799 11.479 4.151 1.00 0.67 C ATOM 126 CG LEU A 8 10.853 9.959 4.277 1.00 0.73 C ATOM 127 CD1 LEU A 8 12.165 9.553 4.947 1.00 0.86 C ATOM 128 CD2 LEU A 8 9.678 9.484 5.129 1.00 0.82 C ATOM 0 H LEU A 8 11.594 11.094 1.937 1.00 0.62 H new ATOM 0 HA LEU A 8 8.914 11.407 3.050 1.00 0.60 H new ATOM 0 HB2 LEU A 8 11.803 11.877 4.000 1.00 0.67 H new ATOM 0 HB3 LEU A 8 10.418 11.917 5.074 1.00 0.67 H new ATOM 0 HG LEU A 8 10.795 9.505 3.288 1.00 0.73 H new ATOM 0 HD11 LEU A 8 12.206 8.468 5.038 1.00 0.86 H new ATOM 0 HD12 LEU A 8 13.004 9.899 4.343 1.00 0.86 H new ATOM 0 HD13 LEU A 8 12.222 10.003 5.938 1.00 0.86 H new ATOM 0 HD21 LEU A 8 9.712 8.399 5.222 1.00 0.82 H new ATOM 0 HD22 LEU A 8 9.741 9.935 6.119 1.00 0.82 H new ATOM 0 HD23 LEU A 8 8.742 9.779 4.654 1.00 0.82 H new ATOM 140 N THR A 9 10.745 14.113 2.652 1.00 0.62 N ATOM 141 CA THR A 9 10.637 15.610 2.582 1.00 0.63 C ATOM 142 C THR A 9 9.521 16.020 1.611 1.00 0.57 C ATOM 143 O THR A 9 8.622 16.758 1.964 1.00 0.56 O ATOM 144 CB THR A 9 11.999 16.100 2.072 1.00 0.71 C ATOM 145 OG1 THR A 9 13.010 15.720 2.990 1.00 0.78 O ATOM 146 CG2 THR A 9 11.992 17.624 1.941 1.00 0.77 C ATOM 0 H THR A 9 11.675 13.740 2.464 1.00 0.62 H new ATOM 0 HA THR A 9 10.392 16.043 3.552 1.00 0.63 H new ATOM 0 HB THR A 9 12.194 15.654 1.097 1.00 0.71 H new ATOM 0 HG1 THR A 9 13.441 14.897 2.679 1.00 0.78 H new ATOM 0 HG21 THR A 9 12.963 17.962 1.579 1.00 0.77 H new ATOM 0 HG22 THR A 9 11.216 17.925 1.237 1.00 0.77 H new ATOM 0 HG23 THR A 9 11.792 18.072 2.914 1.00 0.77 H new ATOM 154 N ARG A 10 9.569 15.536 0.394 1.00 0.54 N ATOM 155 CA ARG A 10 8.507 15.887 -0.606 1.00 0.49 C ATOM 156 C ARG A 10 7.134 15.390 -0.137 1.00 0.42 C ATOM 157 O ARG A 10 6.128 16.043 -0.319 1.00 0.40 O ATOM 158 CB ARG A 10 8.918 15.160 -1.887 1.00 0.49 C ATOM 159 CG ARG A 10 8.922 16.141 -3.061 1.00 0.52 C ATOM 160 CD ARG A 10 7.498 16.304 -3.597 1.00 0.48 C ATOM 161 NE ARG A 10 7.584 17.444 -4.555 1.00 0.52 N ATOM 162 CZ ARG A 10 7.029 18.579 -4.269 1.00 0.54 C ATOM 163 NH1 ARG A 10 5.777 18.764 -4.528 1.00 0.53 N ATOM 164 NH2 ARG A 10 7.733 19.528 -3.736 1.00 0.62 N ATOM 0 H ARG A 10 10.298 14.912 0.048 1.00 0.54 H new ATOM 0 HA ARG A 10 8.422 16.965 -0.746 1.00 0.49 H new ATOM 0 HB2 ARG A 10 9.908 14.721 -1.765 1.00 0.49 H new ATOM 0 HB3 ARG A 10 8.228 14.340 -2.088 1.00 0.49 H new ATOM 0 HG2 ARG A 10 9.314 17.106 -2.740 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.579 15.777 -3.850 1.00 0.52 H new ATOM 0 HD2 ARG A 10 7.154 15.396 -4.092 1.00 0.48 H new ATOM 0 HD3 ARG A 10 6.793 16.515 -2.792 1.00 0.48 H new ATOM 0 HE ARG A 10 8.081 17.330 -5.438 1.00 0.52 H new ATOM 0 HH11 ARG A 10 5.229 18.018 -4.956 1.00 0.53 H new ATOM 0 HH12 ARG A 10 5.336 19.656 -4.304 1.00 0.53 H new ATOM 0 HH21 ARG A 10 8.724 19.381 -3.542 1.00 0.62 H new ATOM 0 HH22 ARG A 10 7.296 20.422 -3.511 1.00 0.62 H new ATOM 178 N SER A 11 7.102 14.239 0.464 1.00 0.40 N ATOM 179 CA SER A 11 5.814 13.660 0.966 1.00 0.35 C ATOM 180 C SER A 11 5.319 14.437 2.187 1.00 0.37 C ATOM 181 O SER A 11 4.135 14.643 2.373 1.00 0.34 O ATOM 182 CB SER A 11 6.162 12.231 1.368 1.00 0.39 C ATOM 183 OG SER A 11 6.617 11.517 0.225 1.00 0.41 O ATOM 0 H SER A 11 7.924 13.659 0.635 1.00 0.40 H new ATOM 0 HA SER A 11 5.025 13.704 0.215 1.00 0.35 H new ATOM 0 HB2 SER A 11 6.933 12.236 2.138 1.00 0.39 H new ATOM 0 HB3 SER A 11 5.288 11.738 1.794 1.00 0.39 H new ATOM 0 HG SER A 11 7.514 11.827 -0.019 1.00 0.41 H new ATOM 189 N ALA A 12 6.231 14.874 3.015 1.00 0.43 N ATOM 190 CA ALA A 12 5.854 15.643 4.231 1.00 0.47 C ATOM 191 C ALA A 12 5.261 16.978 3.813 1.00 0.48 C ATOM 192 O ALA A 12 4.356 17.500 4.439 1.00 0.49 O ATOM 193 CB ALA A 12 7.170 15.849 4.976 1.00 0.55 C ATOM 0 H ALA A 12 7.233 14.727 2.896 1.00 0.43 H new ATOM 0 HA ALA A 12 5.113 15.136 4.849 1.00 0.47 H new ATOM 0 HB1 ALA A 12 6.986 16.411 5.892 1.00 0.55 H new ATOM 0 HB2 ALA A 12 7.602 14.880 5.226 1.00 0.55 H new ATOM 0 HB3 ALA A 12 7.863 16.403 4.343 1.00 0.55 H new ATOM 199 N ILE A 13 5.765 17.518 2.748 1.00 0.49 N ATOM 200 CA ILE A 13 5.243 18.811 2.244 1.00 0.52 C ATOM 201 C ILE A 13 4.138 18.568 1.203 1.00 0.47 C ATOM 202 O ILE A 13 3.348 19.448 0.916 1.00 0.52 O ATOM 203 CB ILE A 13 6.446 19.504 1.602 1.00 0.58 C ATOM 204 CG1 ILE A 13 6.156 21.000 1.453 1.00 0.65 C ATOM 205 CG2 ILE A 13 6.701 18.891 0.226 1.00 0.54 C ATOM 206 CD1 ILE A 13 7.448 21.743 1.108 1.00 0.80 C ATOM 0 H ILE A 13 6.524 17.116 2.198 1.00 0.49 H new ATOM 0 HA ILE A 13 4.803 19.416 3.037 1.00 0.52 H new ATOM 0 HB ILE A 13 7.326 19.370 2.231 1.00 0.58 H new ATOM 0 HG12 ILE A 13 5.413 21.160 0.672 1.00 0.65 H new ATOM 0 HG13 ILE A 13 5.735 21.393 2.379 1.00 0.65 H new ATOM 0 HG21 ILE A 13 7.558 19.381 -0.237 1.00 0.54 H new ATOM 0 HG22 ILE A 13 6.907 17.826 0.335 1.00 0.54 H new ATOM 0 HG23 ILE A 13 5.821 19.028 -0.402 1.00 0.54 H new ATOM 0 HD11 ILE A 13 7.239 22.807 1.003 1.00 0.80 H new ATOM 0 HD12 ILE A 13 8.177 21.594 1.904 1.00 0.80 H new ATOM 0 HD13 ILE A 13 7.850 21.358 0.171 1.00 0.80 H new ATOM 218 N ARG A 14 4.095 17.381 0.627 1.00 0.40 N ATOM 219 CA ARG A 14 3.059 17.059 -0.415 1.00 0.36 C ATOM 220 C ARG A 14 1.707 17.661 -0.042 1.00 0.39 C ATOM 221 O ARG A 14 1.039 18.255 -0.868 1.00 0.43 O ATOM 222 CB ARG A 14 2.981 15.531 -0.441 1.00 0.30 C ATOM 223 CG ARG A 14 1.790 15.091 -1.296 1.00 0.28 C ATOM 224 CD ARG A 14 2.255 14.051 -2.322 1.00 0.29 C ATOM 225 NE ARG A 14 1.304 14.172 -3.472 1.00 0.30 N ATOM 226 CZ ARG A 14 0.299 13.361 -3.600 1.00 0.30 C ATOM 227 NH1 ARG A 14 0.425 12.104 -3.306 1.00 0.30 N ATOM 228 NH2 ARG A 14 -0.827 13.811 -4.048 1.00 0.35 N ATOM 0 H ARG A 14 4.739 16.618 0.837 1.00 0.40 H new ATOM 0 HA ARG A 14 3.322 17.472 -1.389 1.00 0.36 H new ATOM 0 HB2 ARG A 14 3.904 15.117 -0.846 1.00 0.30 H new ATOM 0 HB3 ARG A 14 2.876 15.145 0.573 1.00 0.30 H new ATOM 0 HG2 ARG A 14 1.010 14.669 -0.662 1.00 0.28 H new ATOM 0 HG3 ARG A 14 1.356 15.952 -1.805 1.00 0.28 H new ATOM 0 HD2 ARG A 14 3.280 14.243 -2.639 1.00 0.29 H new ATOM 0 HD3 ARG A 14 2.235 13.046 -1.900 1.00 0.29 H new ATOM 0 HE ARG A 14 1.449 14.905 -4.167 1.00 0.30 H new ATOM 0 HH11 ARG A 14 1.319 11.746 -2.971 1.00 0.30 H new ATOM 0 HH12 ARG A 14 -0.370 11.474 -3.410 1.00 0.30 H new ATOM 0 HH21 ARG A 14 -0.920 14.796 -4.297 1.00 0.35 H new ATOM 0 HH22 ARG A 14 -1.623 13.181 -4.152 1.00 0.35 H new ATOM 465 N LEU A 29 -2.094 3.362 1.538 1.00 0.55 N ATOM 466 CA LEU A 29 -1.930 2.332 2.609 1.00 0.58 C ATOM 467 C LEU A 29 -3.153 1.431 2.571 1.00 0.60 C ATOM 468 O LEU A 29 -3.065 0.219 2.619 1.00 0.63 O ATOM 469 CB LEU A 29 -1.885 3.101 3.930 1.00 0.58 C ATOM 470 CG LEU A 29 -0.868 4.224 3.831 1.00 0.56 C ATOM 471 CD1 LEU A 29 -0.981 5.129 5.057 1.00 0.59 C ATOM 472 CD2 LEU A 29 0.544 3.639 3.757 1.00 0.60 C ATOM 0 HA LEU A 29 -1.033 1.725 2.485 1.00 0.58 H new ATOM 0 HB2 LEU A 29 -2.870 3.508 4.159 1.00 0.58 H new ATOM 0 HB3 LEU A 29 -1.620 2.428 4.745 1.00 0.58 H new ATOM 0 HG LEU A 29 -1.065 4.806 2.931 1.00 0.56 H new ATOM 0 HD11 LEU A 29 -0.250 5.934 4.983 1.00 0.59 H new ATOM 0 HD12 LEU A 29 -1.984 5.553 5.105 1.00 0.59 H new ATOM 0 HD13 LEU A 29 -0.790 4.546 5.958 1.00 0.59 H new ATOM 0 HD21 LEU A 29 1.270 4.449 3.686 1.00 0.60 H new ATOM 0 HD22 LEU A 29 0.742 3.052 4.654 1.00 0.60 H new ATOM 0 HD23 LEU A 29 0.627 2.999 2.878 1.00 0.60 H new ATOM 484 N GLN A 30 -4.304 2.047 2.474 1.00 0.59 N ATOM 485 CA GLN A 30 -5.579 1.269 2.419 1.00 0.62 C ATOM 486 C GLN A 30 -5.545 0.292 1.245 1.00 0.63 C ATOM 487 O GLN A 30 -5.811 -0.887 1.398 1.00 0.66 O ATOM 488 CB GLN A 30 -6.689 2.304 2.227 1.00 0.62 C ATOM 489 CG GLN A 30 -7.214 2.752 3.595 1.00 0.64 C ATOM 490 CD GLN A 30 -7.801 4.163 3.496 1.00 0.66 C ATOM 491 OE1 GLN A 30 -7.620 4.973 4.382 1.00 0.69 O ATOM 492 NE2 GLN A 30 -8.508 4.498 2.455 1.00 0.72 N ATOM 0 H GLN A 30 -4.416 3.060 2.430 1.00 0.59 H new ATOM 0 HA GLN A 30 -5.737 0.681 3.323 1.00 0.62 H new ATOM 0 HB2 GLN A 30 -6.308 3.162 1.673 1.00 0.62 H new ATOM 0 HB3 GLN A 30 -7.500 1.878 1.636 1.00 0.62 H new ATOM 0 HG2 GLN A 30 -7.976 2.056 3.947 1.00 0.64 H new ATOM 0 HG3 GLN A 30 -6.406 2.736 4.326 1.00 0.64 H new ATOM 0 HE21 GLN A 30 -8.665 3.823 1.706 1.00 0.72 H new ATOM 0 HE22 GLN A 30 -8.905 5.435 2.388 1.00 0.72 H new ATOM 501 N ASN A 31 -5.197 0.771 0.081 1.00 0.63 N ATOM 502 CA ASN A 31 -5.118 -0.130 -1.108 1.00 0.65 C ATOM 503 C ASN A 31 -4.178 -1.291 -0.792 1.00 0.65 C ATOM 504 O ASN A 31 -4.530 -2.443 -0.929 1.00 0.66 O ATOM 505 CB ASN A 31 -4.557 0.732 -2.247 1.00 0.66 C ATOM 506 CG ASN A 31 -5.619 0.904 -3.332 1.00 0.72 C ATOM 507 OD1 ASN A 31 -6.169 1.975 -3.493 1.00 0.72 O ATOM 508 ND2 ASN A 31 -5.940 -0.109 -4.085 1.00 0.80 N ATOM 0 H ASN A 31 -4.964 1.747 -0.099 1.00 0.63 H new ATOM 0 HA ASN A 31 -6.086 -0.552 -1.380 1.00 0.65 H new ATOM 0 HB2 ASN A 31 -4.254 1.706 -1.864 1.00 0.66 H new ATOM 0 HB3 ASN A 31 -3.667 0.263 -2.667 1.00 0.66 H new ATOM 0 HD21 ASN A 31 -6.652 -0.002 -4.808 1.00 0.80 H new ATOM 0 HD22 ASN A 31 -5.480 -1.009 -3.952 1.00 0.80 H new ATOM 515 N LEU A 32 -2.997 -0.984 -0.334 1.00 0.64 N ATOM 516 CA LEU A 32 -2.026 -2.049 0.033 1.00 0.65 C ATOM 517 C LEU A 32 -2.639 -2.945 1.108 1.00 0.64 C ATOM 518 O LEU A 32 -2.592 -4.148 1.014 1.00 0.64 O ATOM 519 CB LEU A 32 -0.794 -1.308 0.566 1.00 0.67 C ATOM 520 CG LEU A 32 0.476 -1.919 -0.031 1.00 1.03 C ATOM 521 CD1 LEU A 32 1.368 -0.807 -0.579 1.00 1.32 C ATOM 522 CD2 LEU A 32 1.237 -2.678 1.055 1.00 1.45 C ATOM 0 H LEU A 32 -2.661 -0.031 -0.197 1.00 0.64 H new ATOM 0 HA LEU A 32 -1.764 -2.690 -0.809 1.00 0.65 H new ATOM 0 HB2 LEU A 32 -0.855 -0.250 0.310 1.00 0.67 H new ATOM 0 HB3 LEU A 32 -0.762 -1.371 1.654 1.00 0.67 H new ATOM 0 HG LEU A 32 0.203 -2.602 -0.835 1.00 1.03 H new ATOM 0 HD11 LEU A 32 2.272 -1.242 -1.004 1.00 1.32 H new ATOM 0 HD12 LEU A 32 0.831 -0.258 -1.353 1.00 1.32 H new ATOM 0 HD13 LEU A 32 1.638 -0.126 0.228 1.00 1.32 H new ATOM 0 HD21 LEU A 32 2.141 -3.113 0.629 1.00 1.45 H new ATOM 0 HD22 LEU A 32 1.507 -1.991 1.857 1.00 1.45 H new ATOM 0 HD23 LEU A 32 0.606 -3.472 1.454 1.00 1.45 H new ATOM 534 N PHE A 33 -3.240 -2.363 2.109 1.00 0.62 N ATOM 535 CA PHE A 33 -3.881 -3.183 3.183 1.00 0.63 C ATOM 536 C PHE A 33 -4.958 -4.098 2.577 1.00 0.62 C ATOM 537 O PHE A 33 -5.023 -5.273 2.880 1.00 0.64 O ATOM 538 CB PHE A 33 -4.508 -2.166 4.146 1.00 0.64 C ATOM 539 CG PHE A 33 -4.493 -2.723 5.551 1.00 1.04 C ATOM 540 CD1 PHE A 33 -3.353 -2.579 6.349 1.00 1.53 C ATOM 541 CD2 PHE A 33 -5.619 -3.387 6.052 1.00 1.55 C ATOM 542 CE1 PHE A 33 -3.338 -3.099 7.649 1.00 2.16 C ATOM 543 CE2 PHE A 33 -5.604 -3.907 7.352 1.00 2.15 C ATOM 544 CZ PHE A 33 -4.463 -3.764 8.150 1.00 2.38 C ATOM 0 H PHE A 33 -3.316 -1.353 2.232 1.00 0.62 H new ATOM 0 HA PHE A 33 -3.166 -3.830 3.692 1.00 0.63 H new ATOM 0 HB2 PHE A 33 -3.955 -1.227 4.110 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -5.531 -1.945 3.842 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -2.484 -2.067 5.962 1.00 1.53 H new ATOM 0 HD2 PHE A 33 -6.499 -3.498 5.436 1.00 1.55 H new ATOM 0 HE1 PHE A 33 -2.458 -2.987 8.265 1.00 2.16 H new ATOM 0 HE2 PHE A 33 -6.473 -4.418 7.739 1.00 2.15 H new ATOM 0 HZ PHE A 33 -4.451 -4.167 9.152 1.00 2.38 H new ATOM 554 N ILE A 34 -5.797 -3.570 1.719 1.00 0.62 N ATOM 555 CA ILE A 34 -6.866 -4.412 1.088 1.00 0.63 C ATOM 556 C ILE A 34 -6.286 -5.297 -0.032 1.00 0.64 C ATOM 557 O ILE A 34 -6.643 -6.456 -0.159 1.00 0.64 O ATOM 558 CB ILE A 34 -7.878 -3.407 0.518 1.00 0.68 C ATOM 559 CG1 ILE A 34 -8.662 -2.763 1.666 1.00 0.70 C ATOM 560 CG2 ILE A 34 -8.859 -4.122 -0.417 1.00 0.74 C ATOM 561 CD1 ILE A 34 -8.695 -1.244 1.481 1.00 0.76 C ATOM 0 H ILE A 34 -5.789 -2.593 1.427 1.00 0.62 H new ATOM 0 HA ILE A 34 -7.323 -5.093 1.807 1.00 0.63 H new ATOM 0 HB ILE A 34 -7.339 -2.641 -0.040 1.00 0.68 H new ATOM 0 HG12 ILE A 34 -9.678 -3.158 1.692 1.00 0.70 H new ATOM 0 HG13 ILE A 34 -8.199 -3.013 2.620 1.00 0.70 H new ATOM 0 HG21 ILE A 34 -9.572 -3.401 -0.816 1.00 0.74 H new ATOM 0 HG22 ILE A 34 -8.309 -4.581 -1.239 1.00 0.74 H new ATOM 0 HG23 ILE A 34 -9.394 -4.893 0.138 1.00 0.74 H new ATOM 0 HD11 ILE A 34 -9.254 -0.790 2.299 1.00 0.76 H new ATOM 0 HD12 ILE A 34 -7.677 -0.856 1.477 1.00 0.76 H new ATOM 0 HD13 ILE A 34 -9.179 -1.003 0.534 1.00 0.76 H new ATOM 573 N ASN A 35 -5.398 -4.769 -0.842 1.00 0.66 N ATOM 574 CA ASN A 35 -4.812 -5.578 -1.944 1.00 0.69 C ATOM 575 C ASN A 35 -3.875 -6.623 -1.362 1.00 0.67 C ATOM 576 O ASN A 35 -3.924 -7.785 -1.721 1.00 0.68 O ATOM 577 CB ASN A 35 -4.041 -4.586 -2.831 1.00 0.76 C ATOM 578 CG ASN A 35 -5.012 -3.813 -3.727 1.00 0.83 C ATOM 579 OD1 ASN A 35 -5.030 -2.599 -3.723 1.00 0.82 O ATOM 580 ND2 ASN A 35 -5.819 -4.463 -4.514 1.00 0.96 N ATOM 0 H ASN A 35 -5.057 -3.810 -0.782 1.00 0.66 H new ATOM 0 HA ASN A 35 -5.573 -6.105 -2.519 1.00 0.69 H new ATOM 0 HB2 ASN A 35 -3.478 -3.891 -2.208 1.00 0.76 H new ATOM 0 HB3 ASN A 35 -3.317 -5.122 -3.444 1.00 0.76 H new ATOM 0 HD21 ASN A 35 -6.460 -3.953 -5.121 1.00 0.96 H new ATOM 0 HD22 ASN A 35 -5.810 -5.483 -4.524 1.00 0.96 H new ATOM 587 N PHE A 36 -3.026 -6.219 -0.460 1.00 0.67 N ATOM 588 CA PHE A 36 -2.083 -7.199 0.149 1.00 0.68 C ATOM 589 C PHE A 36 -2.857 -8.310 0.869 1.00 0.63 C ATOM 590 O PHE A 36 -2.565 -9.483 0.719 1.00 0.63 O ATOM 591 CB PHE A 36 -1.222 -6.402 1.135 1.00 0.73 C ATOM 592 CG PHE A 36 -0.190 -7.311 1.759 1.00 0.86 C ATOM 593 CD1 PHE A 36 0.903 -7.755 1.005 1.00 1.02 C ATOM 594 CD2 PHE A 36 -0.328 -7.711 3.094 1.00 0.92 C ATOM 595 CE1 PHE A 36 1.856 -8.599 1.585 1.00 1.19 C ATOM 596 CE2 PHE A 36 0.625 -8.554 3.673 1.00 1.11 C ATOM 597 CZ PHE A 36 1.718 -8.999 2.919 1.00 1.22 C ATOM 0 H PHE A 36 -2.943 -5.261 -0.120 1.00 0.67 H new ATOM 0 HA PHE A 36 -1.465 -7.685 -0.606 1.00 0.68 H new ATOM 0 HB2 PHE A 36 -0.730 -5.577 0.619 1.00 0.73 H new ATOM 0 HB3 PHE A 36 -1.851 -5.964 1.910 1.00 0.73 H new ATOM 0 HD1 PHE A 36 1.010 -7.446 -0.024 1.00 1.02 H new ATOM 0 HD2 PHE A 36 -1.171 -7.368 3.676 1.00 0.92 H new ATOM 0 HE1 PHE A 36 2.699 -8.942 1.003 1.00 1.19 H new ATOM 0 HE2 PHE A 36 0.518 -8.862 4.703 1.00 1.11 H new ATOM 0 HZ PHE A 36 2.454 -9.650 3.367 1.00 1.22 H new ATOM 607 N ALA A 37 -3.844 -7.944 1.641 1.00 0.60 N ATOM 608 CA ALA A 37 -4.652 -8.962 2.379 1.00 0.59 C ATOM 609 C ALA A 37 -5.353 -9.912 1.396 1.00 0.55 C ATOM 610 O ALA A 37 -5.278 -11.121 1.536 1.00 0.54 O ATOM 611 CB ALA A 37 -5.679 -8.151 3.174 1.00 0.63 C ATOM 0 H ALA A 37 -4.129 -6.977 1.794 1.00 0.60 H new ATOM 0 HA ALA A 37 -4.035 -9.586 3.026 1.00 0.59 H new ATOM 0 HB1 ALA A 37 -6.314 -8.828 3.745 1.00 0.63 H new ATOM 0 HB2 ALA A 37 -5.161 -7.477 3.856 1.00 0.63 H new ATOM 0 HB3 ALA A 37 -6.294 -7.570 2.487 1.00 0.63 H new ATOM 617 N LEU A 38 -6.025 -9.382 0.400 1.00 0.55 N ATOM 618 CA LEU A 38 -6.719 -10.270 -0.586 1.00 0.55 C ATOM 619 C LEU A 38 -5.687 -11.125 -1.340 1.00 0.51 C ATOM 620 O LEU A 38 -5.910 -12.294 -1.585 1.00 0.49 O ATOM 621 CB LEU A 38 -7.514 -9.323 -1.513 1.00 0.66 C ATOM 622 CG LEU A 38 -6.810 -9.120 -2.862 1.00 0.69 C ATOM 623 CD1 LEU A 38 -7.107 -10.301 -3.787 1.00 0.73 C ATOM 624 CD2 LEU A 38 -7.328 -7.836 -3.509 1.00 0.82 C ATOM 0 H LEU A 38 -6.122 -8.381 0.229 1.00 0.55 H new ATOM 0 HA LEU A 38 -7.397 -10.981 -0.114 1.00 0.55 H new ATOM 0 HB2 LEU A 38 -8.510 -9.731 -1.681 1.00 0.66 H new ATOM 0 HB3 LEU A 38 -7.644 -8.358 -1.022 1.00 0.66 H new ATOM 0 HG LEU A 38 -5.734 -9.050 -2.700 1.00 0.69 H new ATOM 0 HD11 LEU A 38 -6.604 -10.150 -4.742 1.00 0.73 H new ATOM 0 HD12 LEU A 38 -6.746 -11.222 -3.329 1.00 0.73 H new ATOM 0 HD13 LEU A 38 -8.182 -10.374 -3.950 1.00 0.73 H new ATOM 0 HD21 LEU A 38 -6.832 -7.686 -4.468 1.00 0.82 H new ATOM 0 HD22 LEU A 38 -8.404 -7.916 -3.666 1.00 0.82 H new ATOM 0 HD23 LEU A 38 -7.118 -6.989 -2.856 1.00 0.82 H new ATOM 636 N ILE A 39 -4.548 -10.568 -1.680 1.00 0.53 N ATOM 637 CA ILE A 39 -3.509 -11.382 -2.384 1.00 0.56 C ATOM 638 C ILE A 39 -3.017 -12.483 -1.435 1.00 0.51 C ATOM 639 O ILE A 39 -2.901 -13.635 -1.813 1.00 0.51 O ATOM 640 CB ILE A 39 -2.381 -10.398 -2.726 1.00 0.67 C ATOM 641 CG1 ILE A 39 -2.815 -9.505 -3.899 1.00 0.73 C ATOM 642 CG2 ILE A 39 -1.109 -11.163 -3.113 1.00 0.76 C ATOM 643 CD1 ILE A 39 -3.001 -10.348 -5.164 1.00 0.79 C ATOM 0 H ILE A 39 -4.296 -9.596 -1.502 1.00 0.53 H new ATOM 0 HA ILE A 39 -3.884 -11.868 -3.285 1.00 0.56 H new ATOM 0 HB ILE A 39 -2.174 -9.782 -1.851 1.00 0.67 H new ATOM 0 HG12 ILE A 39 -3.746 -8.995 -3.652 1.00 0.73 H new ATOM 0 HG13 ILE A 39 -2.066 -8.733 -4.074 1.00 0.73 H new ATOM 0 HG21 ILE A 39 -0.317 -10.454 -3.353 1.00 0.76 H new ATOM 0 HG22 ILE A 39 -0.794 -11.790 -2.279 1.00 0.76 H new ATOM 0 HG23 ILE A 39 -1.311 -11.789 -3.982 1.00 0.76 H new ATOM 0 HD11 ILE A 39 -3.308 -9.704 -5.988 1.00 0.79 H new ATOM 0 HD12 ILE A 39 -2.060 -10.837 -5.417 1.00 0.79 H new ATOM 0 HD13 ILE A 39 -3.767 -11.103 -4.988 1.00 0.79 H new ATOM 655 N LEU A 40 -2.756 -12.138 -0.197 1.00 0.52 N ATOM 656 CA LEU A 40 -2.300 -13.159 0.789 1.00 0.55 C ATOM 657 C LEU A 40 -3.401 -14.203 1.002 1.00 0.49 C ATOM 658 O LEU A 40 -3.145 -15.392 0.985 1.00 0.50 O ATOM 659 CB LEU A 40 -2.020 -12.384 2.086 1.00 0.64 C ATOM 660 CG LEU A 40 -0.517 -12.393 2.391 1.00 0.81 C ATOM 661 CD1 LEU A 40 -0.057 -13.821 2.687 1.00 0.91 C ATOM 662 CD2 LEU A 40 0.260 -11.849 1.189 1.00 0.86 C ATOM 0 H LEU A 40 -2.840 -11.190 0.171 1.00 0.52 H new ATOM 0 HA LEU A 40 -1.413 -13.694 0.450 1.00 0.55 H new ATOM 0 HB2 LEU A 40 -2.373 -11.357 1.989 1.00 0.64 H new ATOM 0 HB3 LEU A 40 -2.570 -12.833 2.913 1.00 0.64 H new ATOM 0 HG LEU A 40 -0.328 -11.763 3.260 1.00 0.81 H new ATOM 0 HD11 LEU A 40 1.011 -13.822 2.903 1.00 0.91 H new ATOM 0 HD12 LEU A 40 -0.602 -14.207 3.548 1.00 0.91 H new ATOM 0 HD13 LEU A 40 -0.252 -14.453 1.821 1.00 0.91 H new ATOM 0 HD21 LEU A 40 1.327 -11.858 1.411 1.00 0.86 H new ATOM 0 HD22 LEU A 40 0.066 -12.474 0.317 1.00 0.86 H new ATOM 0 HD23 LEU A 40 -0.059 -10.828 0.982 1.00 0.86 H new ATOM 674 N ILE A 41 -4.630 -13.772 1.185 1.00 0.46 N ATOM 675 CA ILE A 41 -5.738 -14.755 1.383 1.00 0.47 C ATOM 676 C ILE A 41 -5.930 -15.595 0.106 1.00 0.40 C ATOM 677 O ILE A 41 -6.124 -16.792 0.175 1.00 0.43 O ATOM 678 CB ILE A 41 -6.981 -13.911 1.733 1.00 0.55 C ATOM 679 CG1 ILE A 41 -7.839 -14.670 2.748 1.00 0.68 C ATOM 680 CG2 ILE A 41 -7.824 -13.620 0.489 1.00 0.57 C ATOM 681 CD1 ILE A 41 -8.719 -13.680 3.514 1.00 0.85 C ATOM 0 H ILE A 41 -4.908 -12.791 1.205 1.00 0.46 H new ATOM 0 HA ILE A 41 -5.533 -15.470 2.180 1.00 0.47 H new ATOM 0 HB ILE A 41 -6.641 -12.963 2.151 1.00 0.55 H new ATOM 0 HG12 ILE A 41 -8.460 -15.405 2.237 1.00 0.68 H new ATOM 0 HG13 ILE A 41 -7.201 -15.218 3.441 1.00 0.68 H new ATOM 0 HG21 ILE A 41 -8.692 -13.024 0.769 1.00 0.57 H new ATOM 0 HG22 ILE A 41 -7.225 -13.070 -0.236 1.00 0.57 H new ATOM 0 HG23 ILE A 41 -8.156 -14.559 0.047 1.00 0.57 H new ATOM 0 HD11 ILE A 41 -9.330 -14.220 4.237 1.00 0.85 H new ATOM 0 HD12 ILE A 41 -8.088 -12.962 4.037 1.00 0.85 H new ATOM 0 HD13 ILE A 41 -9.367 -13.152 2.814 1.00 0.85 H new ATOM 693 N PHE A 42 -5.852 -14.987 -1.057 1.00 0.38 N ATOM 694 CA PHE A 42 -6.006 -15.770 -2.325 1.00 0.40 C ATOM 695 C PHE A 42 -4.840 -16.758 -2.482 1.00 0.38 C ATOM 696 O PHE A 42 -5.009 -17.864 -2.964 1.00 0.41 O ATOM 697 CB PHE A 42 -5.984 -14.733 -3.454 1.00 0.51 C ATOM 698 CG PHE A 42 -7.374 -14.580 -4.023 1.00 0.77 C ATOM 699 CD1 PHE A 42 -8.318 -13.788 -3.362 1.00 1.03 C ATOM 700 CD2 PHE A 42 -7.718 -15.234 -5.211 1.00 1.14 C ATOM 701 CE1 PHE A 42 -9.607 -13.648 -3.888 1.00 1.46 C ATOM 702 CE2 PHE A 42 -9.007 -15.095 -5.739 1.00 1.53 C ATOM 703 CZ PHE A 42 -9.952 -14.302 -5.077 1.00 1.64 C ATOM 0 H PHE A 42 -5.689 -13.988 -1.181 1.00 0.38 H new ATOM 0 HA PHE A 42 -6.926 -16.354 -2.333 1.00 0.40 H new ATOM 0 HB2 PHE A 42 -5.627 -13.775 -3.076 1.00 0.51 H new ATOM 0 HB3 PHE A 42 -5.292 -15.045 -4.236 1.00 0.51 H new ATOM 0 HD1 PHE A 42 -8.052 -13.284 -2.445 1.00 1.03 H new ATOM 0 HD2 PHE A 42 -6.989 -15.846 -5.721 1.00 1.14 H new ATOM 0 HE1 PHE A 42 -10.335 -13.036 -3.377 1.00 1.46 H new ATOM 0 HE2 PHE A 42 -9.272 -15.599 -6.656 1.00 1.53 H new ATOM 0 HZ PHE A 42 -10.947 -14.195 -5.483 1.00 1.64 H new ATOM 713 N LEU A 43 -3.663 -16.370 -2.054 1.00 0.41 N ATOM 714 CA LEU A 43 -2.483 -17.276 -2.150 1.00 0.51 C ATOM 715 C LEU A 43 -2.602 -18.334 -1.056 1.00 0.51 C ATOM 716 O LEU A 43 -2.448 -19.517 -1.301 1.00 0.56 O ATOM 717 CB LEU A 43 -1.249 -16.358 -1.986 1.00 0.64 C ATOM 718 CG LEU A 43 -0.398 -16.747 -0.768 1.00 0.73 C ATOM 719 CD1 LEU A 43 0.417 -18.002 -1.079 1.00 0.83 C ATOM 720 CD2 LEU A 43 0.560 -15.602 -0.444 1.00 0.87 C ATOM 0 H LEU A 43 -3.471 -15.458 -1.640 1.00 0.41 H new ATOM 0 HA LEU A 43 -2.407 -17.816 -3.093 1.00 0.51 H new ATOM 0 HB2 LEU A 43 -0.637 -16.409 -2.887 1.00 0.64 H new ATOM 0 HB3 LEU A 43 -1.578 -15.324 -1.883 1.00 0.64 H new ATOM 0 HG LEU A 43 -1.054 -16.943 0.080 1.00 0.73 H new ATOM 0 HD11 LEU A 43 1.017 -18.271 -0.210 1.00 0.83 H new ATOM 0 HD12 LEU A 43 -0.258 -18.823 -1.322 1.00 0.83 H new ATOM 0 HD13 LEU A 43 1.073 -17.809 -1.928 1.00 0.83 H new ATOM 0 HD21 LEU A 43 1.168 -15.870 0.420 1.00 0.87 H new ATOM 0 HD22 LEU A 43 1.208 -15.416 -1.301 1.00 0.87 H new ATOM 0 HD23 LEU A 43 -0.012 -14.702 -0.220 1.00 0.87 H new ATOM 732 N LEU A 44 -2.929 -17.922 0.144 1.00 0.51 N ATOM 733 CA LEU A 44 -3.117 -18.908 1.237 1.00 0.59 C ATOM 734 C LEU A 44 -4.264 -19.845 0.841 1.00 0.54 C ATOM 735 O LEU A 44 -4.255 -21.019 1.154 1.00 0.62 O ATOM 736 CB LEU A 44 -3.480 -18.079 2.476 1.00 0.66 C ATOM 737 CG LEU A 44 -2.206 -17.505 3.103 1.00 0.79 C ATOM 738 CD1 LEU A 44 -2.574 -16.376 4.066 1.00 0.84 C ATOM 739 CD2 LEU A 44 -1.476 -18.605 3.873 1.00 0.98 C ATOM 0 H LEU A 44 -3.072 -16.947 0.407 1.00 0.51 H new ATOM 0 HA LEU A 44 -2.235 -19.518 1.430 1.00 0.59 H new ATOM 0 HB2 LEU A 44 -4.157 -17.271 2.199 1.00 0.66 H new ATOM 0 HB3 LEU A 44 -4.005 -18.701 3.201 1.00 0.66 H new ATOM 0 HG LEU A 44 -1.559 -17.118 2.316 1.00 0.79 H new ATOM 0 HD11 LEU A 44 -1.667 -15.968 4.512 1.00 0.84 H new ATOM 0 HD12 LEU A 44 -3.096 -15.589 3.522 1.00 0.84 H new ATOM 0 HD13 LEU A 44 -3.221 -16.765 4.852 1.00 0.84 H new ATOM 0 HD21 LEU A 44 -0.569 -18.196 4.319 1.00 0.98 H new ATOM 0 HD22 LEU A 44 -2.125 -18.991 4.659 1.00 0.98 H new ATOM 0 HD23 LEU A 44 -1.212 -19.413 3.191 1.00 0.98 H new ATOM 751 N LEU A 45 -5.246 -19.328 0.130 1.00 0.45 N ATOM 752 CA LEU A 45 -6.386 -20.188 -0.306 1.00 0.48 C ATOM 753 C LEU A 45 -5.949 -21.127 -1.430 1.00 0.47 C ATOM 754 O LEU A 45 -6.187 -22.321 -1.378 1.00 0.54 O ATOM 755 CB LEU A 45 -7.465 -19.220 -0.800 1.00 0.51 C ATOM 756 CG LEU A 45 -8.749 -19.997 -1.103 1.00 0.65 C ATOM 757 CD1 LEU A 45 -9.836 -19.589 -0.111 1.00 0.88 C ATOM 758 CD2 LEU A 45 -9.215 -19.680 -2.523 1.00 0.80 C ATOM 0 H LEU A 45 -5.302 -18.352 -0.163 1.00 0.45 H new ATOM 0 HA LEU A 45 -6.751 -20.817 0.506 1.00 0.48 H new ATOM 0 HB2 LEU A 45 -7.658 -18.458 -0.045 1.00 0.51 H new ATOM 0 HB3 LEU A 45 -7.121 -18.702 -1.695 1.00 0.51 H new ATOM 0 HG LEU A 45 -8.555 -21.066 -1.014 1.00 0.65 H new ATOM 0 HD11 LEU A 45 -10.751 -20.142 -0.326 1.00 0.88 H new ATOM 0 HD12 LEU A 45 -9.506 -19.814 0.903 1.00 0.88 H new ATOM 0 HD13 LEU A 45 -10.028 -18.520 -0.201 1.00 0.88 H new ATOM 0 HD21 LEU A 45 -10.129 -20.233 -2.738 1.00 0.80 H new ATOM 0 HD22 LEU A 45 -9.409 -18.611 -2.612 1.00 0.80 H new ATOM 0 HD23 LEU A 45 -8.440 -19.969 -3.233 1.00 0.80 H new ATOM 770 N ILE A 46 -5.293 -20.604 -2.432 1.00 0.45 N ATOM 771 CA ILE A 46 -4.822 -21.479 -3.549 1.00 0.53 C ATOM 772 C ILE A 46 -3.843 -22.516 -2.983 1.00 0.60 C ATOM 773 O ILE A 46 -3.878 -23.677 -3.348 1.00 0.68 O ATOM 774 CB ILE A 46 -4.161 -20.534 -4.573 1.00 0.59 C ATOM 775 CG1 ILE A 46 -4.395 -21.076 -5.984 1.00 0.71 C ATOM 776 CG2 ILE A 46 -2.652 -20.419 -4.327 1.00 0.67 C ATOM 777 CD1 ILE A 46 -4.517 -19.912 -6.969 1.00 0.88 C ATOM 0 H ILE A 46 -5.063 -19.615 -2.527 1.00 0.45 H new ATOM 0 HA ILE A 46 -5.625 -22.037 -4.032 1.00 0.53 H new ATOM 0 HB ILE A 46 -4.607 -19.545 -4.464 1.00 0.59 H new ATOM 0 HG12 ILE A 46 -3.571 -21.727 -6.275 1.00 0.71 H new ATOM 0 HG13 ILE A 46 -5.302 -21.681 -6.006 1.00 0.71 H new ATOM 0 HG21 ILE A 46 -2.213 -19.746 -5.064 1.00 0.67 H new ATOM 0 HG22 ILE A 46 -2.475 -20.025 -3.326 1.00 0.67 H new ATOM 0 HG23 ILE A 46 -2.193 -21.404 -4.416 1.00 0.67 H new ATOM 0 HD11 ILE A 46 -4.684 -20.301 -7.973 1.00 0.88 H new ATOM 0 HD12 ILE A 46 -5.356 -19.278 -6.681 1.00 0.88 H new ATOM 0 HD13 ILE A 46 -3.598 -19.326 -6.955 1.00 0.88 H new ATOM 789 N ALA A 47 -3.000 -22.110 -2.061 1.00 0.62 N ATOM 790 CA ALA A 47 -2.050 -23.071 -1.433 1.00 0.76 C ATOM 791 C ALA A 47 -2.847 -24.167 -0.714 1.00 0.78 C ATOM 792 O ALA A 47 -2.584 -25.343 -0.876 1.00 0.88 O ATOM 793 CB ALA A 47 -1.237 -22.239 -0.437 1.00 0.84 C ATOM 0 H ALA A 47 -2.933 -21.151 -1.719 1.00 0.62 H new ATOM 0 HA ALA A 47 -1.400 -23.563 -2.157 1.00 0.76 H new ATOM 0 HB1 ALA A 47 -0.513 -22.880 0.067 1.00 0.84 H new ATOM 0 HB2 ALA A 47 -0.711 -21.446 -0.969 1.00 0.84 H new ATOM 0 HB3 ALA A 47 -1.907 -21.798 0.301 1.00 0.84 H new ATOM 799 N ILE A 48 -3.841 -23.786 0.060 1.00 0.73 N ATOM 800 CA ILE A 48 -4.673 -24.806 0.771 1.00 0.82 C ATOM 801 C ILE A 48 -5.359 -25.707 -0.265 1.00 0.81 C ATOM 802 O ILE A 48 -5.356 -26.917 -0.141 1.00 0.92 O ATOM 803 CB ILE A 48 -5.708 -24.003 1.574 1.00 0.83 C ATOM 804 CG1 ILE A 48 -5.041 -23.402 2.814 1.00 0.93 C ATOM 805 CG2 ILE A 48 -6.851 -24.922 2.018 1.00 0.95 C ATOM 806 CD1 ILE A 48 -5.940 -22.310 3.398 1.00 0.96 C ATOM 0 H ILE A 48 -4.108 -22.816 0.227 1.00 0.73 H new ATOM 0 HA ILE A 48 -4.085 -25.449 1.425 1.00 0.82 H new ATOM 0 HB ILE A 48 -6.105 -23.207 0.944 1.00 0.83 H new ATOM 0 HG12 ILE A 48 -4.865 -24.179 3.558 1.00 0.93 H new ATOM 0 HG13 ILE A 48 -4.069 -22.985 2.551 1.00 0.93 H new ATOM 0 HG21 ILE A 48 -7.581 -24.346 2.587 1.00 0.95 H new ATOM 0 HG22 ILE A 48 -7.333 -25.353 1.141 1.00 0.95 H new ATOM 0 HG23 ILE A 48 -6.453 -25.722 2.643 1.00 0.95 H new ATOM 0 HD11 ILE A 48 -5.466 -21.882 4.281 1.00 0.96 H new ATOM 0 HD12 ILE A 48 -6.094 -21.529 2.654 1.00 0.96 H new ATOM 0 HD13 ILE A 48 -6.902 -22.741 3.676 1.00 0.96 H new ATOM 818 N ILE A 49 -5.921 -25.124 -1.298 1.00 0.73 N ATOM 819 CA ILE A 49 -6.583 -25.945 -2.359 1.00 0.80 C ATOM 820 C ILE A 49 -5.560 -26.907 -2.968 1.00 0.87 C ATOM 821 O ILE A 49 -5.794 -28.094 -3.063 1.00 0.97 O ATOM 822 CB ILE A 49 -7.068 -24.941 -3.407 1.00 0.78 C ATOM 823 CG1 ILE A 49 -8.182 -24.068 -2.817 1.00 0.80 C ATOM 824 CG2 ILE A 49 -7.610 -25.681 -4.634 1.00 0.91 C ATOM 825 CD1 ILE A 49 -8.428 -22.863 -3.728 1.00 0.83 C ATOM 0 H ILE A 49 -5.949 -24.116 -1.451 1.00 0.73 H new ATOM 0 HA ILE A 49 -7.407 -26.543 -1.971 1.00 0.80 H new ATOM 0 HB ILE A 49 -6.227 -24.313 -3.703 1.00 0.78 H new ATOM 0 HG12 ILE A 49 -9.097 -24.650 -2.713 1.00 0.80 H new ATOM 0 HG13 ILE A 49 -7.903 -23.731 -1.819 1.00 0.80 H new ATOM 0 HG21 ILE A 49 -7.952 -24.957 -5.374 1.00 0.91 H new ATOM 0 HG22 ILE A 49 -6.820 -26.296 -5.066 1.00 0.91 H new ATOM 0 HG23 ILE A 49 -8.443 -26.317 -4.336 1.00 0.91 H new ATOM 0 HD11 ILE A 49 -9.220 -22.244 -3.307 1.00 0.83 H new ATOM 0 HD12 ILE A 49 -7.513 -22.276 -3.810 1.00 0.83 H new ATOM 0 HD13 ILE A 49 -8.726 -23.210 -4.717 1.00 0.83 H new