USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 1 ARG N :NH3+ 149:sc= 0.0912 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.935 K(o=0.93,f=-0.95) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.360 11.009 -2.723 1.00 0.00 N ATOM 2 CA ARG A 1 -11.100 9.700 -3.284 1.00 0.00 C ATOM 3 C ARG A 1 -11.083 8.714 -2.162 1.00 0.00 C ATOM 4 O ARG A 1 -10.612 9.023 -1.054 1.00 0.00 O ATOM 5 CB ARG A 1 -9.748 9.695 -4.006 1.00 0.00 C ATOM 6 CG ARG A 1 -9.419 8.433 -4.813 1.00 0.00 C ATOM 7 CD ARG A 1 -10.437 8.188 -5.920 1.00 0.00 C ATOM 8 NE ARG A 1 -10.560 9.329 -6.839 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.722 9.771 -7.369 1.00 0.00 C ATOM 10 NH1 ARG A 1 -12.889 9.220 -6.999 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.715 10.784 -8.233 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.887 11.734 -3.300 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.385 11.186 -2.716 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.995 11.048 -1.750 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.873 9.439 -4.007 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.716 10.551 -4.680 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.963 9.843 -3.265 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.424 8.529 -5.249 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.393 7.571 -4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.148 7.301 -6.484 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.409 7.979 -5.474 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.705 9.823 -7.095 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.902 8.464 -6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -13.763 9.558 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.833 11.225 -8.494 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.591 11.119 -8.634 1.00 0.00 H new ATOM 25 N ASP A 2 -11.602 7.562 -2.421 1.00 0.00 N ATOM 26 CA ASP A 2 -11.630 6.521 -1.441 1.00 0.00 C ATOM 27 C ASP A 2 -10.308 5.822 -1.413 1.00 0.00 C ATOM 28 O ASP A 2 -10.111 4.795 -2.053 1.00 0.00 O ATOM 29 CB ASP A 2 -12.759 5.525 -1.680 1.00 0.00 C ATOM 30 CG ASP A 2 -14.126 6.109 -1.492 1.00 0.00 C ATOM 31 OD1 ASP A 2 -14.647 6.083 -0.361 1.00 0.00 O ATOM 32 OD2 ASP A 2 -14.714 6.605 -2.472 1.00 0.00 O ATOM 0 H ASP A 2 -12.020 7.312 -3.317 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.822 6.983 -0.472 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.677 5.133 -2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.637 4.681 -1.001 1.00 0.00 H new ATOM 37 N CYS A 3 -9.386 6.433 -0.764 1.00 0.00 N ATOM 38 CA CYS A 3 -8.073 5.917 -0.648 1.00 0.00 C ATOM 39 C CYS A 3 -7.547 6.234 0.717 1.00 0.00 C ATOM 40 O CYS A 3 -8.197 6.968 1.481 1.00 0.00 O ATOM 41 CB CYS A 3 -7.166 6.489 -1.742 1.00 0.00 C ATOM 42 SG CYS A 3 -7.067 8.325 -1.793 1.00 0.00 S ATOM 0 H CYS A 3 -9.526 7.325 -0.289 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.091 4.835 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.161 6.090 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.521 6.133 -2.709 1.00 0.00 H new ATOM 47 N GLN A 4 -6.422 5.690 1.046 1.00 0.00 N ATOM 48 CA GLN A 4 -5.855 5.907 2.331 1.00 0.00 C ATOM 49 C GLN A 4 -4.555 6.632 2.200 1.00 0.00 C ATOM 50 O GLN A 4 -3.928 6.626 1.129 1.00 0.00 O ATOM 51 CB GLN A 4 -5.689 4.592 3.062 1.00 0.00 C ATOM 52 CG GLN A 4 -4.596 3.693 2.546 1.00 0.00 C ATOM 53 CD GLN A 4 -4.530 2.414 3.312 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.880 2.359 4.496 1.00 0.00 O ATOM 55 NE2 GLN A 4 -4.092 1.379 2.676 1.00 0.00 N ATOM 0 H GLN A 4 -5.874 5.086 0.433 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.528 6.529 2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.494 4.804 4.113 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.633 4.049 3.015 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.768 3.478 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.638 4.208 2.614 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.812 1.462 1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.026 0.479 3.151 1.00 0.00 H new ATOM 64 N GLU A 5 -4.151 7.239 3.267 1.00 0.00 N ATOM 65 CA GLU A 5 -2.959 8.032 3.291 1.00 0.00 C ATOM 66 C GLU A 5 -1.684 7.181 3.184 1.00 0.00 C ATOM 67 O GLU A 5 -1.731 5.944 3.199 1.00 0.00 O ATOM 68 CB GLU A 5 -2.954 8.912 4.518 1.00 0.00 C ATOM 69 CG GLU A 5 -4.101 9.905 4.555 1.00 0.00 C ATOM 70 CD GLU A 5 -4.017 10.849 5.722 1.00 0.00 C ATOM 71 OE1 GLU A 5 -4.276 10.428 6.880 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.673 12.036 5.515 1.00 0.00 O ATOM 0 H GLU A 5 -4.643 7.200 4.160 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.960 8.670 2.408 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.000 8.283 5.407 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.011 9.457 4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.108 10.479 3.629 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.045 9.362 4.600 1.00 0.00 H new ATOM 79 N LYS A 6 -0.565 7.850 3.091 1.00 0.00 N ATOM 80 CA LYS A 6 0.708 7.206 2.831 1.00 0.00 C ATOM 81 C LYS A 6 1.245 6.425 4.025 1.00 0.00 C ATOM 82 O LYS A 6 1.513 5.247 3.914 1.00 0.00 O ATOM 83 CB LYS A 6 1.739 8.244 2.302 1.00 0.00 C ATOM 84 CG LYS A 6 1.895 9.435 3.214 1.00 0.00 C ATOM 85 CD LYS A 6 2.594 10.645 2.593 1.00 0.00 C ATOM 86 CE LYS A 6 4.062 10.419 2.320 1.00 0.00 C ATOM 87 NZ LYS A 6 4.727 11.663 1.894 1.00 0.00 N ATOM 0 H LYS A 6 -0.504 8.863 3.193 1.00 0.00 H new ATOM 0 HA LYS A 6 0.537 6.460 2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.707 7.757 2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.428 8.587 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.907 9.743 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.455 9.126 4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.095 10.903 1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.484 11.500 3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.546 10.035 3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.177 9.660 1.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.734 11.474 1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.280 12.015 1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.637 12.379 2.643 1.00 0.00 H new ATOM 101 N TRP A 7 1.278 7.023 5.173 1.00 0.00 N ATOM 102 CA TRP A 7 1.897 6.390 6.337 1.00 0.00 C ATOM 103 C TRP A 7 0.964 5.396 7.038 1.00 0.00 C ATOM 104 O TRP A 7 1.133 5.095 8.237 1.00 0.00 O ATOM 105 CB TRP A 7 2.433 7.447 7.311 1.00 0.00 C ATOM 106 CG TRP A 7 3.513 8.311 6.712 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.416 9.622 6.363 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.847 7.911 6.366 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.605 10.062 5.834 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.495 9.038 5.827 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.558 6.716 6.465 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.811 9.004 5.392 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.868 6.686 6.027 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.479 7.822 5.500 1.00 0.00 C ATOM 0 H TRP A 7 0.889 7.949 5.349 1.00 0.00 H new ATOM 0 HA TRP A 7 2.741 5.805 5.971 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.609 8.081 7.639 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.825 6.949 8.198 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.531 10.230 6.484 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.789 11.008 5.500 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.094 5.831 6.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.289 9.882 4.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.429 5.765 6.094 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.506 7.764 5.170 1.00 0.00 H new ATOM 125 N GLU A 8 0.028 4.853 6.289 1.00 0.00 N ATOM 126 CA GLU A 8 -0.893 3.869 6.793 1.00 0.00 C ATOM 127 C GLU A 8 -0.238 2.508 6.721 1.00 0.00 C ATOM 128 O GLU A 8 0.866 2.390 6.216 1.00 0.00 O ATOM 129 CB GLU A 8 -2.189 3.871 5.991 1.00 0.00 C ATOM 130 CG GLU A 8 -3.006 5.141 6.120 1.00 0.00 C ATOM 131 CD GLU A 8 -3.397 5.441 7.542 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.258 4.715 8.098 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.849 6.388 8.142 1.00 0.00 O ATOM 0 H GLU A 8 -0.112 5.087 5.306 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.142 4.109 7.827 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.951 3.713 4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.800 3.027 6.310 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.433 5.978 5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.906 5.052 5.512 1.00 0.00 H new ATOM 140 N TYR A 9 -0.932 1.491 7.179 1.00 0.00 N ATOM 141 CA TYR A 9 -0.403 0.128 7.200 1.00 0.00 C ATOM 142 C TYR A 9 -0.135 -0.379 5.767 1.00 0.00 C ATOM 143 O TYR A 9 0.787 -1.170 5.547 1.00 0.00 O ATOM 144 CB TYR A 9 -1.381 -0.799 7.946 1.00 0.00 C ATOM 145 CG TYR A 9 -0.877 -2.208 8.145 1.00 0.00 C ATOM 146 CD1 TYR A 9 -0.095 -2.531 9.238 1.00 0.00 C ATOM 147 CD2 TYR A 9 -1.184 -3.209 7.242 1.00 0.00 C ATOM 148 CE1 TYR A 9 0.368 -3.812 9.425 1.00 0.00 C ATOM 149 CE2 TYR A 9 -0.727 -4.491 7.419 1.00 0.00 C ATOM 150 CZ TYR A 9 0.047 -4.791 8.510 1.00 0.00 C ATOM 151 OH TYR A 9 0.505 -6.075 8.685 1.00 0.00 O ATOM 0 H TYR A 9 -1.879 1.575 7.549 1.00 0.00 H new ATOM 0 HA TYR A 9 0.549 0.126 7.730 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.602 -0.364 8.921 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.320 -0.837 7.393 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.156 -1.765 9.957 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.795 -2.978 6.382 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.979 -4.049 10.283 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.976 -5.260 6.702 1.00 0.00 H new ATOM 0 HH TYR A 9 0.186 -6.639 7.950 1.00 0.00 H new ATOM 161 N CYS A 10 -0.953 0.098 4.822 1.00 0.00 N ATOM 162 CA CYS A 10 -0.849 -0.204 3.385 1.00 0.00 C ATOM 163 C CYS A 10 -1.443 -1.581 3.030 1.00 0.00 C ATOM 164 O CYS A 10 -1.382 -2.548 3.817 1.00 0.00 O ATOM 165 CB CYS A 10 0.606 -0.018 2.839 1.00 0.00 C ATOM 166 SG CYS A 10 0.828 -0.443 1.057 1.00 0.00 S ATOM 0 H CYS A 10 -1.729 0.723 5.040 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.463 0.535 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.905 1.019 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.282 -0.634 3.431 1.00 0.00 H new ATOM 171 N ILE A 11 -2.075 -1.659 1.871 1.00 0.00 N ATOM 172 CA ILE A 11 -2.665 -2.893 1.398 1.00 0.00 C ATOM 173 C ILE A 11 -2.102 -3.195 0.020 1.00 0.00 C ATOM 174 O ILE A 11 -2.068 -2.309 -0.850 1.00 0.00 O ATOM 175 CB ILE A 11 -4.221 -2.792 1.292 1.00 0.00 C ATOM 176 CG1 ILE A 11 -4.853 -2.439 2.648 1.00 0.00 C ATOM 177 CG2 ILE A 11 -4.820 -4.094 0.748 1.00 0.00 C ATOM 178 CD1 ILE A 11 -6.362 -2.274 2.597 1.00 0.00 C ATOM 0 H ILE A 11 -2.192 -0.870 1.236 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.426 -3.683 2.110 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.449 -1.988 0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.606 -3.220 3.367 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.408 -1.514 3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.904 -3.997 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.415 -4.295 -0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.568 -4.917 1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.735 -2.026 3.591 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.617 -1.473 1.903 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.819 -3.205 2.260 1.00 0.00 H new ATOM 190 N VAL A 12 -1.669 -4.419 -0.184 1.00 0.00 N ATOM 191 CA VAL A 12 -1.132 -4.843 -1.454 1.00 0.00 C ATOM 192 C VAL A 12 -1.888 -6.095 -1.910 1.00 0.00 C ATOM 193 O VAL A 12 -1.647 -7.193 -1.395 1.00 0.00 O ATOM 194 CB VAL A 12 0.392 -5.173 -1.376 1.00 0.00 C ATOM 195 CG1 VAL A 12 0.949 -5.502 -2.757 1.00 0.00 C ATOM 196 CG2 VAL A 12 1.181 -4.033 -0.737 1.00 0.00 C ATOM 0 H VAL A 12 -1.680 -5.149 0.529 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.255 -4.022 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 12 0.503 -6.052 -0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.012 -5.728 -2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.424 -6.366 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.809 -4.647 -3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.238 -4.298 -0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.055 -3.127 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.814 -3.859 0.275 1.00 0.00 H new ATOM 206 N PRO A 13 -2.864 -5.946 -2.816 1.00 0.00 N ATOM 207 CA PRO A 13 -3.635 -7.080 -3.330 1.00 0.00 C ATOM 208 C PRO A 13 -2.768 -8.023 -4.179 1.00 0.00 C ATOM 209 O PRO A 13 -2.701 -9.236 -3.925 1.00 0.00 O ATOM 210 CB PRO A 13 -4.722 -6.417 -4.191 1.00 0.00 C ATOM 211 CG PRO A 13 -4.173 -5.079 -4.545 1.00 0.00 C ATOM 212 CD PRO A 13 -3.316 -4.662 -3.391 1.00 0.00 C ATOM 0 HA PRO A 13 -4.038 -7.702 -2.530 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.932 -7.006 -5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.659 -6.326 -3.642 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.591 -5.128 -5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.975 -4.361 -4.714 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.475 -4.050 -3.716 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.878 -4.073 -2.666 1.00 0.00 H new ATOM 220 N ILE A 14 -2.098 -7.455 -5.155 1.00 0.00 N ATOM 221 CA ILE A 14 -1.233 -8.159 -6.071 1.00 0.00 C ATOM 222 C ILE A 14 -0.028 -7.269 -6.288 1.00 0.00 C ATOM 223 O ILE A 14 -0.181 -6.052 -6.320 1.00 0.00 O ATOM 224 CB ILE A 14 -1.952 -8.426 -7.447 1.00 0.00 C ATOM 225 CG1 ILE A 14 -3.190 -9.325 -7.258 1.00 0.00 C ATOM 226 CG2 ILE A 14 -0.995 -9.047 -8.463 1.00 0.00 C ATOM 227 CD1 ILE A 14 -3.971 -9.596 -8.531 1.00 0.00 C ATOM 0 H ILE A 14 -2.143 -6.453 -5.339 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.955 -9.130 -5.662 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.281 -7.462 -7.836 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.871 -10.277 -6.833 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.855 -8.858 -6.531 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.522 -9.219 -9.402 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.158 -8.370 -8.635 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.621 -9.996 -8.078 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.824 -10.236 -8.305 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.325 -8.653 -8.948 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.326 -10.094 -9.255 1.00 0.00 H new ATOM 239 N LEU A 15 1.154 -7.856 -6.385 1.00 0.00 N ATOM 240 CA LEU A 15 2.389 -7.100 -6.575 1.00 0.00 C ATOM 241 C LEU A 15 2.302 -6.167 -7.787 1.00 0.00 C ATOM 242 O LEU A 15 2.058 -6.601 -8.933 1.00 0.00 O ATOM 243 CB LEU A 15 3.650 -8.012 -6.670 1.00 0.00 C ATOM 244 CG LEU A 15 3.803 -8.946 -7.899 1.00 0.00 C ATOM 245 CD1 LEU A 15 5.168 -9.608 -7.886 1.00 0.00 C ATOM 246 CD2 LEU A 15 2.723 -10.016 -7.936 1.00 0.00 C ATOM 0 H LEU A 15 1.288 -8.866 -6.335 1.00 0.00 H new ATOM 0 HA LEU A 15 2.505 -6.488 -5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.528 -7.367 -6.634 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.675 -8.635 -5.776 1.00 0.00 H new ATOM 0 HG LEU A 15 3.699 -8.328 -8.791 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.264 -10.261 -8.753 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.944 -8.843 -7.920 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.279 -10.196 -6.975 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.867 -10.648 -8.812 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.784 -10.626 -7.035 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.743 -9.542 -7.988 1.00 0.00 H new ATOM 258 N GLY A 16 2.472 -4.902 -7.515 1.00 0.00 N ATOM 259 CA GLY A 16 2.414 -3.877 -8.522 1.00 0.00 C ATOM 260 C GLY A 16 1.148 -3.064 -8.401 1.00 0.00 C ATOM 261 O GLY A 16 0.978 -2.061 -9.082 1.00 0.00 O ATOM 0 H GLY A 16 2.657 -4.549 -6.576 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.280 -3.222 -8.428 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.464 -4.332 -9.511 1.00 0.00 H new ATOM 265 N PHE A 17 0.274 -3.489 -7.521 1.00 0.00 N ATOM 266 CA PHE A 17 -0.963 -2.798 -7.246 1.00 0.00 C ATOM 267 C PHE A 17 -1.043 -2.560 -5.768 1.00 0.00 C ATOM 268 O PHE A 17 -0.906 -3.493 -4.984 1.00 0.00 O ATOM 269 CB PHE A 17 -2.176 -3.617 -7.711 1.00 0.00 C ATOM 270 CG PHE A 17 -2.222 -3.860 -9.192 1.00 0.00 C ATOM 271 CD1 PHE A 17 -2.833 -2.948 -10.034 1.00 0.00 C ATOM 272 CD2 PHE A 17 -1.652 -4.995 -9.740 1.00 0.00 C ATOM 273 CE1 PHE A 17 -2.874 -3.164 -11.392 1.00 0.00 C ATOM 274 CE2 PHE A 17 -1.691 -5.214 -11.098 1.00 0.00 C ATOM 275 CZ PHE A 17 -2.303 -4.296 -11.926 1.00 0.00 C ATOM 0 H PHE A 17 0.404 -4.336 -6.968 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.978 -1.854 -7.791 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.171 -4.578 -7.196 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.087 -3.099 -7.410 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.283 -2.057 -9.621 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.172 -5.716 -9.096 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.354 -2.445 -12.039 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.243 -6.104 -11.515 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.334 -4.466 -12.992 1.00 0.00 H new ATOM 285 N VAL A 18 -1.240 -1.339 -5.376 1.00 0.00 N ATOM 286 CA VAL A 18 -1.287 -1.004 -3.972 1.00 0.00 C ATOM 287 C VAL A 18 -2.493 -0.148 -3.686 1.00 0.00 C ATOM 288 O VAL A 18 -2.935 0.637 -4.550 1.00 0.00 O ATOM 289 CB VAL A 18 0.011 -0.270 -3.483 1.00 0.00 C ATOM 290 CG1 VAL A 18 1.233 -1.159 -3.642 1.00 0.00 C ATOM 291 CG2 VAL A 18 0.225 1.055 -4.220 1.00 0.00 C ATOM 0 H VAL A 18 -1.372 -0.548 -6.007 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.356 -1.943 -3.422 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.127 -0.049 -2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.118 -0.626 -3.296 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.102 -2.066 -3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.356 -1.423 -4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.133 1.533 -3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.321 0.865 -5.289 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.627 1.711 -4.043 1.00 0.00 H new ATOM 301 N TYR A 19 -3.059 -0.306 -2.519 1.00 0.00 N ATOM 302 CA TYR A 19 -4.151 0.525 -2.145 1.00 0.00 C ATOM 303 C TYR A 19 -3.720 1.532 -1.126 1.00 0.00 C ATOM 304 O TYR A 19 -3.486 1.214 0.040 1.00 0.00 O ATOM 305 CB TYR A 19 -5.382 -0.261 -1.673 1.00 0.00 C ATOM 306 CG TYR A 19 -6.033 -1.084 -2.758 1.00 0.00 C ATOM 307 CD1 TYR A 19 -6.399 -0.502 -3.960 1.00 0.00 C ATOM 308 CD2 TYR A 19 -6.267 -2.439 -2.593 1.00 0.00 C ATOM 309 CE1 TYR A 19 -6.978 -1.238 -4.961 1.00 0.00 C ATOM 310 CE2 TYR A 19 -6.846 -3.185 -3.598 1.00 0.00 C ATOM 311 CZ TYR A 19 -7.198 -2.573 -4.780 1.00 0.00 C ATOM 312 OH TYR A 19 -7.758 -3.300 -5.792 1.00 0.00 O ATOM 0 H TYR A 19 -2.779 -0.998 -1.823 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.466 1.051 -3.046 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.089 -0.921 -0.856 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.115 0.438 -1.271 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.225 0.553 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.992 -2.918 -1.665 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.259 -0.763 -5.890 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.022 -4.241 -3.459 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.850 -4.235 -5.512 1.00 0.00 H new ATOM 322 N CYS A 20 -3.595 2.710 -1.615 1.00 0.00 N ATOM 323 CA CYS A 20 -3.293 3.924 -0.924 1.00 0.00 C ATOM 324 C CYS A 20 -3.709 4.970 -1.906 1.00 0.00 C ATOM 325 O CYS A 20 -4.106 4.617 -3.031 1.00 0.00 O ATOM 326 CB CYS A 20 -1.775 4.094 -0.608 1.00 0.00 C ATOM 327 SG CYS A 20 -1.067 2.999 0.681 1.00 0.00 S ATOM 0 H CYS A 20 -3.713 2.872 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.792 3.966 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.217 3.936 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.605 5.127 -0.306 1.00 0.00 H new ATOM 332 N CYS A 21 -3.685 6.201 -1.528 1.00 0.00 N ATOM 333 CA CYS A 21 -3.951 7.267 -2.470 1.00 0.00 C ATOM 334 C CYS A 21 -2.943 7.253 -3.637 1.00 0.00 C ATOM 335 O CYS A 21 -1.778 6.864 -3.467 1.00 0.00 O ATOM 336 CB CYS A 21 -4.015 8.618 -1.766 1.00 0.00 C ATOM 337 SG CYS A 21 -5.447 8.793 -0.643 1.00 0.00 S ATOM 0 H CYS A 21 -3.485 6.509 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.933 7.094 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.097 8.765 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.054 9.408 -2.516 1.00 0.00 H new ATOM 342 N PRO A 22 -3.394 7.636 -4.837 1.00 0.00 N ATOM 343 CA PRO A 22 -2.577 7.582 -6.044 1.00 0.00 C ATOM 344 C PRO A 22 -1.382 8.512 -5.963 1.00 0.00 C ATOM 345 O PRO A 22 -1.478 9.638 -5.449 1.00 0.00 O ATOM 346 CB PRO A 22 -3.533 8.015 -7.159 1.00 0.00 C ATOM 347 CG PRO A 22 -4.620 8.762 -6.469 1.00 0.00 C ATOM 348 CD PRO A 22 -4.726 8.182 -5.096 1.00 0.00 C ATOM 0 HA PRO A 22 -2.156 6.590 -6.206 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.026 8.643 -7.891 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.927 7.153 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.391 9.827 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.563 8.661 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.995 8.941 -4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.491 7.407 -5.048 1.00 0.00 H new ATOM 356 N GLY A 23 -0.258 8.032 -6.415 1.00 0.00 N ATOM 357 CA GLY A 23 0.934 8.826 -6.379 1.00 0.00 C ATOM 358 C GLY A 23 1.848 8.383 -5.277 1.00 0.00 C ATOM 359 O GLY A 23 3.025 8.759 -5.238 1.00 0.00 O ATOM 0 H GLY A 23 -0.144 7.099 -6.811 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.452 8.753 -7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.671 9.874 -6.238 1.00 0.00 H new ATOM 363 N LEU A 24 1.324 7.589 -4.378 1.00 0.00 N ATOM 364 CA LEU A 24 2.095 7.100 -3.270 1.00 0.00 C ATOM 365 C LEU A 24 2.666 5.768 -3.625 1.00 0.00 C ATOM 366 O LEU A 24 2.119 5.052 -4.471 1.00 0.00 O ATOM 367 CB LEU A 24 1.231 6.958 -2.029 1.00 0.00 C ATOM 368 CG LEU A 24 0.390 8.180 -1.679 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.529 7.874 -0.533 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.273 9.367 -1.365 1.00 0.00 C ATOM 0 H LEU A 24 0.356 7.266 -4.395 1.00 0.00 H new ATOM 0 HA LEU A 24 2.893 7.812 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.565 6.106 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.876 6.726 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.220 8.438 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.122 8.757 -0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.193 7.054 -0.808 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.059 7.588 0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.651 10.228 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.916 9.128 -0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.889 9.602 -2.233 1.00 0.00 H new ATOM 382 N ILE A 25 3.743 5.438 -3.004 1.00 0.00 N ATOM 383 CA ILE A 25 4.390 4.180 -3.235 1.00 0.00 C ATOM 384 C ILE A 25 4.464 3.404 -1.948 1.00 0.00 C ATOM 385 O ILE A 25 4.779 3.964 -0.903 1.00 0.00 O ATOM 386 CB ILE A 25 5.819 4.340 -3.826 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.692 5.248 -2.934 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.753 4.868 -5.259 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.139 5.333 -3.356 1.00 0.00 C ATOM 0 H ILE A 25 4.208 6.031 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 25 3.792 3.642 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 25 6.289 3.357 -3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.267 6.252 -2.933 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.646 4.881 -1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.763 4.973 -5.655 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.191 4.169 -5.879 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.258 5.839 -5.267 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.679 5.991 -2.675 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.585 4.339 -3.329 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.200 5.731 -4.369 1.00 0.00 H new ATOM 401 N CYS A 26 4.141 2.155 -2.001 1.00 0.00 N ATOM 402 CA CYS A 26 4.241 1.318 -0.843 1.00 0.00 C ATOM 403 C CYS A 26 5.621 0.693 -0.883 1.00 0.00 C ATOM 404 O CYS A 26 5.857 -0.319 -1.558 1.00 0.00 O ATOM 405 CB CYS A 26 3.111 0.286 -0.828 1.00 0.00 C ATOM 406 SG CYS A 26 2.850 -0.571 0.765 1.00 0.00 S ATOM 0 H CYS A 26 3.802 1.684 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 26 4.126 1.882 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.183 0.785 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.315 -0.462 -1.594 1.00 0.00 H new ATOM 411 N GLY A 27 6.551 1.375 -0.245 1.00 0.00 N ATOM 412 CA GLY A 27 7.945 1.020 -0.327 1.00 0.00 C ATOM 413 C GLY A 27 8.411 0.111 0.775 1.00 0.00 C ATOM 414 O GLY A 27 8.379 -1.103 0.616 1.00 0.00 O ATOM 0 H GLY A 27 6.358 2.187 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.130 0.536 -1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.543 1.931 -0.309 1.00 0.00 H new ATOM 418 N PRO A 28 8.852 0.678 1.917 1.00 0.00 N ATOM 419 CA PRO A 28 9.394 -0.099 3.050 1.00 0.00 C ATOM 420 C PRO A 28 8.421 -1.166 3.549 1.00 0.00 C ATOM 421 O PRO A 28 8.807 -2.312 3.819 1.00 0.00 O ATOM 422 CB PRO A 28 9.636 0.966 4.141 1.00 0.00 C ATOM 423 CG PRO A 28 8.886 2.178 3.689 1.00 0.00 C ATOM 424 CD PRO A 28 8.887 2.127 2.195 1.00 0.00 C ATOM 0 HA PRO A 28 10.292 -0.648 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.278 0.622 5.111 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.699 1.181 4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.868 2.176 4.079 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.363 3.089 4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.024 2.641 1.772 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.776 2.598 1.775 1.00 0.00 H new ATOM 432 N PHE A 29 7.168 -0.791 3.613 1.00 0.00 N ATOM 433 CA PHE A 29 6.097 -1.624 4.080 1.00 0.00 C ATOM 434 C PHE A 29 4.842 -0.809 3.948 1.00 0.00 C ATOM 435 O PHE A 29 3.790 -1.309 3.597 1.00 0.00 O ATOM 436 CB PHE A 29 6.319 -2.008 5.554 1.00 0.00 C ATOM 437 CG PHE A 29 5.281 -2.919 6.127 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.152 -2.401 6.725 1.00 0.00 C ATOM 439 CD2 PHE A 29 5.441 -4.287 6.074 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.194 -3.230 7.262 1.00 0.00 C ATOM 441 CE2 PHE A 29 4.489 -5.129 6.611 1.00 0.00 C ATOM 442 CZ PHE A 29 3.363 -4.599 7.206 1.00 0.00 C ATOM 0 H PHE A 29 6.858 0.139 3.330 1.00 0.00 H new ATOM 0 HA PHE A 29 6.039 -2.548 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.294 -2.486 5.647 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.352 -1.097 6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.018 -1.330 6.773 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.321 -4.704 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.313 -2.811 7.726 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.625 -6.199 6.566 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.615 -5.254 7.627 1.00 0.00 H new ATOM 452 N VAL A 30 4.996 0.465 4.209 1.00 0.00 N ATOM 453 CA VAL A 30 3.917 1.410 4.164 1.00 0.00 C ATOM 454 C VAL A 30 4.053 2.267 2.920 1.00 0.00 C ATOM 455 O VAL A 30 5.061 2.159 2.188 1.00 0.00 O ATOM 456 CB VAL A 30 3.941 2.324 5.424 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.761 1.498 6.685 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.243 3.119 5.509 1.00 0.00 C ATOM 0 H VAL A 30 5.893 0.879 4.463 1.00 0.00 H new ATOM 0 HA VAL A 30 2.973 0.866 4.141 1.00 0.00 H new ATOM 0 HB VAL A 30 3.113 3.028 5.335 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.780 2.154 7.555 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.805 0.976 6.645 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.568 0.770 6.761 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.228 3.747 6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.087 2.431 5.564 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.344 3.747 4.624 1.00 0.00 H new ATOM 468 N CYS A 31 3.080 3.102 2.682 1.00 0.00 N ATOM 469 CA CYS A 31 3.124 4.018 1.584 1.00 0.00 C ATOM 470 C CYS A 31 3.917 5.266 1.982 1.00 0.00 C ATOM 471 O CYS A 31 4.280 5.441 3.148 1.00 0.00 O ATOM 472 CB CYS A 31 1.707 4.323 1.047 1.00 0.00 C ATOM 473 SG CYS A 31 0.915 2.899 0.204 1.00 0.00 S ATOM 0 H CYS A 31 2.233 3.164 3.247 1.00 0.00 H new ATOM 0 HA CYS A 31 3.652 3.560 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.075 4.641 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.764 5.160 0.351 1.00 0.00 H new ATOM 478 N VAL A 32 4.180 6.111 1.032 1.00 0.00 N ATOM 479 CA VAL A 32 5.047 7.261 1.190 1.00 0.00 C ATOM 480 C VAL A 32 5.177 7.930 -0.162 1.00 0.00 C ATOM 481 O VAL A 32 4.529 7.461 -1.125 1.00 0.00 O ATOM 482 CB VAL A 32 6.473 6.881 1.729 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.183 5.877 0.822 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.330 8.123 1.916 1.00 0.00 C ATOM 0 H VAL A 32 3.790 6.025 0.093 1.00 0.00 H new ATOM 0 HA VAL A 32 4.603 7.928 1.930 1.00 0.00 H new ATOM 0 HB VAL A 32 6.329 6.403 2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.165 5.644 1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.591 4.964 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.300 6.305 -0.173 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.312 7.834 2.290 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.442 8.635 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.851 8.791 2.632 1.00 0.00 H new TER 494 VAL A 32