USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 355 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 LYS N :NH3+ -141:sc= 0.0641 (180deg=-0.273) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0561) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -28:sc= 0.223 USER MOD Single : A 18 ASN : amide:sc= -1.38 K(o=-1.4,f=-0.47) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0919) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.732 -19.889 12.166 1.00 41.32 N ATOM 2 CA LYS A 1 3.141 -21.222 12.161 1.00 71.14 C ATOM 3 C LYS A 1 1.655 -21.158 12.500 1.00 63.44 C ATOM 4 O LYS A 1 1.087 -20.077 12.649 1.00 41.15 O ATOM 5 CB LYS A 1 3.865 -22.128 13.159 1.00 51.52 C ATOM 6 CG LYS A 1 5.378 -22.086 13.031 1.00 70.42 C ATOM 7 CD LYS A 1 6.016 -23.368 13.540 1.00 74.23 C ATOM 8 CE LYS A 1 6.537 -24.224 12.396 1.00 52.35 C ATOM 9 NZ LYS A 1 7.741 -25.005 12.790 1.00 1.12 N ATOM 0 H1 LYS A 1 4.415 -19.809 11.386 1.00 41.32 H new ATOM 0 H2 LYS A 1 2.984 -19.177 12.045 1.00 41.32 H new ATOM 0 H3 LYS A 1 4.219 -19.729 13.071 1.00 41.32 H new ATOM 0 HA LYS A 1 3.250 -21.637 11.159 1.00 71.14 H new ATOM 0 HB2 LYS A 1 3.586 -21.836 14.171 1.00 51.52 H new ATOM 0 HB3 LYS A 1 3.525 -23.154 13.019 1.00 51.52 H new ATOM 0 HG2 LYS A 1 5.652 -21.932 11.987 1.00 70.42 H new ATOM 0 HG3 LYS A 1 5.768 -21.237 13.592 1.00 70.42 H new ATOM 0 HD2 LYS A 1 6.836 -23.124 14.216 1.00 74.23 H new ATOM 0 HD3 LYS A 1 5.285 -23.935 14.117 1.00 74.23 H new ATOM 0 HE2 LYS A 1 5.753 -24.907 12.067 1.00 52.35 H new ATOM 0 HE3 LYS A 1 6.780 -23.586 11.547 1.00 52.35 H new ATOM 0 HZ1 LYS A 1 8.065 -25.575 11.983 1.00 1.12 H new ATOM 0 HZ2 LYS A 1 8.498 -24.353 13.079 1.00 1.12 H new ATOM 0 HZ3 LYS A 1 7.503 -25.633 13.584 1.00 1.12 H new ATOM 23 N LYS A 2 1.031 -22.325 12.623 1.00 51.14 N ATOM 24 CA LYS A 2 -0.389 -22.404 12.948 1.00 62.24 C ATOM 25 C LYS A 2 -1.223 -21.635 11.928 1.00 61.12 C ATOM 26 O LYS A 2 -2.297 -21.124 12.248 1.00 61.13 O ATOM 27 CB LYS A 2 -0.643 -21.851 14.351 1.00 42.31 C ATOM 28 CG LYS A 2 -1.656 -22.655 15.147 1.00 15.02 C ATOM 29 CD LYS A 2 -2.383 -21.788 16.162 1.00 55.45 C ATOM 30 CE LYS A 2 -3.776 -22.323 16.457 1.00 25.24 C ATOM 31 NZ LYS A 2 -3.738 -23.734 16.930 1.00 23.15 N ATOM 0 H LYS A 2 1.487 -23.230 12.502 1.00 51.14 H new ATOM 0 HA LYS A 2 -0.686 -23.452 12.918 1.00 62.24 H new ATOM 0 HB2 LYS A 2 0.299 -21.825 14.898 1.00 42.31 H new ATOM 0 HB3 LYS A 2 -0.992 -20.822 14.269 1.00 42.31 H new ATOM 0 HG2 LYS A 2 -2.379 -23.105 14.467 1.00 15.02 H new ATOM 0 HG3 LYS A 2 -1.150 -23.472 15.661 1.00 15.02 H new ATOM 0 HD2 LYS A 2 -1.806 -21.745 17.085 1.00 55.45 H new ATOM 0 HD3 LYS A 2 -2.456 -20.768 15.785 1.00 55.45 H new ATOM 0 HE2 LYS A 2 -4.252 -21.699 17.213 1.00 25.24 H new ATOM 0 HE3 LYS A 2 -4.388 -22.258 15.558 1.00 25.24 H new ATOM 0 HZ1 LYS A 2 -4.674 -24.003 17.296 1.00 23.15 H new ATOM 0 HZ2 LYS A 2 -3.483 -24.359 16.139 1.00 23.15 H new ATOM 0 HZ3 LYS A 2 -3.031 -23.828 17.687 1.00 23.15 H new ATOM 45 N LYS A 3 -0.725 -21.559 10.699 1.00 62.03 N ATOM 46 CA LYS A 3 -1.425 -20.856 9.630 1.00 22.21 C ATOM 47 C LYS A 3 -1.788 -21.810 8.498 1.00 61.51 C ATOM 48 O LYS A 3 -0.983 -22.652 8.098 1.00 32.02 O ATOM 49 CB LYS A 3 -0.561 -19.713 9.092 1.00 73.11 C ATOM 50 CG LYS A 3 -0.958 -18.348 9.624 1.00 10.50 C ATOM 51 CD LYS A 3 -0.242 -17.231 8.883 1.00 14.45 C ATOM 52 CE LYS A 3 1.252 -17.242 9.168 1.00 64.04 C ATOM 53 NZ LYS A 3 1.947 -16.091 8.527 1.00 61.20 N ATOM 0 H LYS A 3 0.162 -21.976 10.418 1.00 62.03 H new ATOM 0 HA LYS A 3 -2.346 -20.444 10.042 1.00 22.21 H new ATOM 0 HB2 LYS A 3 0.481 -19.905 9.349 1.00 73.11 H new ATOM 0 HB3 LYS A 3 -0.624 -19.702 8.004 1.00 73.11 H new ATOM 0 HG2 LYS A 3 -2.036 -18.218 9.527 1.00 10.50 H new ATOM 0 HG3 LYS A 3 -0.724 -18.289 10.687 1.00 10.50 H new ATOM 0 HD2 LYS A 3 -0.410 -17.338 7.811 1.00 14.45 H new ATOM 0 HD3 LYS A 3 -0.663 -16.269 9.177 1.00 14.45 H new ATOM 0 HE2 LYS A 3 1.417 -17.212 10.245 1.00 64.04 H new ATOM 0 HE3 LYS A 3 1.684 -18.175 8.806 1.00 64.04 H new ATOM 0 HZ1 LYS A 3 2.963 -16.134 8.745 1.00 61.20 H new ATOM 0 HZ2 LYS A 3 1.811 -16.134 7.497 1.00 61.20 H new ATOM 0 HZ3 LYS A 3 1.552 -15.200 8.891 1.00 61.20 H new ATOM 67 N LYS A 4 -3.005 -21.673 7.982 1.00 61.14 N ATOM 68 CA LYS A 4 -3.475 -22.521 6.893 1.00 61.11 C ATOM 69 C LYS A 4 -4.865 -22.094 6.431 1.00 3.33 C ATOM 70 O LYS A 4 -5.758 -22.926 6.268 1.00 23.02 O ATOM 71 CB LYS A 4 -3.500 -23.986 7.333 1.00 20.32 C ATOM 72 CG LYS A 4 -4.352 -24.236 8.566 1.00 54.02 C ATOM 73 CD LYS A 4 -5.589 -25.053 8.232 1.00 10.50 C ATOM 74 CE LYS A 4 -5.462 -26.484 8.728 1.00 22.32 C ATOM 75 NZ LYS A 4 -5.872 -26.617 10.154 1.00 72.14 N ATOM 0 H LYS A 4 -3.684 -20.982 8.301 1.00 61.14 H new ATOM 0 HA LYS A 4 -2.784 -22.411 6.057 1.00 61.11 H new ATOM 0 HB2 LYS A 4 -3.876 -24.597 6.512 1.00 20.32 H new ATOM 0 HB3 LYS A 4 -2.480 -24.314 7.534 1.00 20.32 H new ATOM 0 HG2 LYS A 4 -3.761 -24.759 9.318 1.00 54.02 H new ATOM 0 HG3 LYS A 4 -4.651 -23.283 9.002 1.00 54.02 H new ATOM 0 HD2 LYS A 4 -6.466 -24.587 8.682 1.00 10.50 H new ATOM 0 HD3 LYS A 4 -5.746 -25.053 7.153 1.00 10.50 H new ATOM 0 HE2 LYS A 4 -6.078 -27.138 8.111 1.00 22.32 H new ATOM 0 HE3 LYS A 4 -4.430 -26.817 8.614 1.00 22.32 H new ATOM 0 HZ1 LYS A 4 -5.771 -27.608 10.453 1.00 72.14 H new ATOM 0 HZ2 LYS A 4 -5.268 -26.013 10.747 1.00 72.14 H new ATOM 0 HZ3 LYS A 4 -6.864 -26.324 10.259 1.00 72.14 H new ATOM 89 N ASP A 5 -5.040 -20.794 6.223 1.00 74.13 N ATOM 90 CA ASP A 5 -6.322 -20.257 5.778 1.00 64.10 C ATOM 91 C ASP A 5 -6.119 -19.035 4.887 1.00 10.50 C ATOM 92 O ASP A 5 -5.121 -18.323 5.008 1.00 62.00 O ATOM 93 CB ASP A 5 -7.190 -19.888 6.981 1.00 61.11 C ATOM 94 CG ASP A 5 -8.293 -20.898 7.230 1.00 13.01 C ATOM 95 OD1 ASP A 5 -8.155 -22.051 6.774 1.00 31.23 O ATOM 96 OD2 ASP A 5 -9.295 -20.533 7.879 1.00 35.05 O ATOM 0 H ASP A 5 -4.312 -20.092 6.355 1.00 74.13 H new ATOM 0 HA ASP A 5 -6.829 -21.028 5.197 1.00 64.10 H new ATOM 0 HB2 ASP A 5 -6.562 -19.813 7.869 1.00 61.11 H new ATOM 0 HB3 ASP A 5 -7.631 -18.905 6.819 1.00 61.11 H new ATOM 101 N LYS A 6 -7.071 -18.797 3.991 1.00 22.03 N ATOM 102 CA LYS A 6 -6.998 -17.662 3.080 1.00 43.11 C ATOM 103 C LYS A 6 -6.911 -16.349 3.852 1.00 70.13 C ATOM 104 O LYS A 6 -6.033 -15.525 3.597 1.00 42.24 O ATOM 105 CB LYS A 6 -8.218 -17.643 2.157 1.00 74.41 C ATOM 106 CG LYS A 6 -8.339 -16.373 1.334 1.00 52.21 C ATOM 107 CD LYS A 6 -9.491 -15.504 1.813 1.00 65.51 C ATOM 108 CE LYS A 6 -10.773 -15.808 1.052 1.00 44.04 C ATOM 109 NZ LYS A 6 -11.031 -14.807 -0.020 1.00 1.12 N ATOM 0 H LYS A 6 -7.903 -19.376 3.877 1.00 22.03 H new ATOM 0 HA LYS A 6 -6.096 -17.769 2.478 1.00 43.11 H new ATOM 0 HB2 LYS A 6 -8.167 -18.499 1.484 1.00 74.41 H new ATOM 0 HB3 LYS A 6 -9.119 -17.764 2.758 1.00 74.41 H new ATOM 0 HG2 LYS A 6 -7.408 -15.810 1.394 1.00 52.21 H new ATOM 0 HG3 LYS A 6 -8.488 -16.631 0.286 1.00 52.21 H new ATOM 0 HD2 LYS A 6 -9.652 -15.667 2.879 1.00 65.51 H new ATOM 0 HD3 LYS A 6 -9.232 -14.453 1.686 1.00 65.51 H new ATOM 0 HE2 LYS A 6 -10.707 -16.803 0.612 1.00 44.04 H new ATOM 0 HE3 LYS A 6 -11.613 -15.822 1.746 1.00 44.04 H new ATOM 0 HZ1 LYS A 6 -11.913 -15.048 -0.516 1.00 1.12 H new ATOM 0 HZ2 LYS A 6 -11.119 -13.861 0.403 1.00 1.12 H new ATOM 0 HZ3 LYS A 6 -10.241 -14.812 -0.697 1.00 1.12 H new ATOM 123 N TRP A 7 -7.825 -16.163 4.797 1.00 40.35 N ATOM 124 CA TRP A 7 -7.850 -14.950 5.607 1.00 25.13 C ATOM 125 C TRP A 7 -6.514 -14.738 6.312 1.00 32.32 C ATOM 126 O TRP A 7 -6.071 -13.605 6.496 1.00 53.22 O ATOM 127 CB TRP A 7 -8.978 -15.023 6.637 1.00 34.35 C ATOM 128 CG TRP A 7 -10.333 -15.204 6.023 1.00 51.15 C ATOM 129 CD1 TRP A 7 -11.161 -16.281 6.166 1.00 72.03 C ATOM 130 CD2 TRP A 7 -11.015 -14.281 5.167 1.00 74.42 C ATOM 131 NE1 TRP A 7 -12.317 -16.082 5.450 1.00 73.43 N ATOM 132 CE2 TRP A 7 -12.253 -14.863 4.829 1.00 41.10 C ATOM 133 CE3 TRP A 7 -10.703 -13.019 4.655 1.00 42.13 C ATOM 134 CZ2 TRP A 7 -13.174 -14.226 4.002 1.00 24.24 C ATOM 135 CZ3 TRP A 7 -11.618 -12.388 3.834 1.00 21.13 C ATOM 136 CH2 TRP A 7 -12.842 -12.991 3.515 1.00 45.05 C ATOM 0 H TRP A 7 -8.558 -16.836 5.021 1.00 40.35 H new ATOM 0 HA TRP A 7 -8.028 -14.104 4.943 1.00 25.13 H new ATOM 0 HB2 TRP A 7 -8.783 -15.850 7.320 1.00 34.35 H new ATOM 0 HB3 TRP A 7 -8.976 -14.110 7.233 1.00 34.35 H new ATOM 0 HD1 TRP A 7 -10.940 -17.159 6.755 1.00 72.03 H new ATOM 0 HE1 TRP A 7 -13.097 -16.737 5.391 1.00 73.43 H new ATOM 0 HE3 TRP A 7 -9.763 -12.545 4.897 1.00 42.13 H new ATOM 0 HZ2 TRP A 7 -14.117 -14.690 3.754 1.00 24.24 H new ATOM 0 HZ3 TRP A 7 -11.386 -11.413 3.431 1.00 21.13 H new ATOM 0 HH2 TRP A 7 -13.537 -12.471 2.872 1.00 45.05 H new ATOM 147 N ALA A 8 -5.877 -15.836 6.704 1.00 22.43 N ATOM 148 CA ALA A 8 -4.591 -15.771 7.387 1.00 62.23 C ATOM 149 C ALA A 8 -3.583 -14.958 6.581 1.00 42.42 C ATOM 150 O ALA A 8 -2.861 -14.126 7.130 1.00 14.33 O ATOM 151 CB ALA A 8 -4.057 -17.172 7.643 1.00 31.33 C ATOM 0 H ALA A 8 -6.231 -16.782 6.560 1.00 22.43 H new ATOM 0 HA ALA A 8 -4.741 -15.271 8.344 1.00 62.23 H new ATOM 0 HB1 ALA A 8 -3.096 -17.107 8.154 1.00 31.33 H new ATOM 0 HB2 ALA A 8 -4.763 -17.722 8.266 1.00 31.33 H new ATOM 0 HB3 ALA A 8 -3.929 -17.692 6.693 1.00 31.33 H new ATOM 157 N SER A 9 -3.539 -15.205 5.276 1.00 62.34 N ATOM 158 CA SER A 9 -2.616 -14.498 4.395 1.00 21.44 C ATOM 159 C SER A 9 -3.027 -13.038 4.236 1.00 3.33 C ATOM 160 O SER A 9 -2.183 -12.159 4.054 1.00 64.23 O ATOM 161 CB SER A 9 -2.564 -15.177 3.025 1.00 33.23 C ATOM 162 OG SER A 9 -1.403 -15.979 2.896 1.00 20.33 O ATOM 0 H SER A 9 -4.131 -15.889 4.805 1.00 62.34 H new ATOM 0 HA SER A 9 -1.625 -14.531 4.847 1.00 21.44 H new ATOM 0 HB2 SER A 9 -3.452 -15.793 2.887 1.00 33.23 H new ATOM 0 HB3 SER A 9 -2.576 -14.421 2.240 1.00 33.23 H new ATOM 0 HG SER A 9 -1.395 -16.403 2.012 1.00 20.33 H new ATOM 168 N LEU A 10 -4.329 -12.785 4.306 1.00 20.14 N ATOM 169 CA LEU A 10 -4.855 -11.432 4.171 1.00 44.40 C ATOM 170 C LEU A 10 -4.173 -10.482 5.152 1.00 72.23 C ATOM 171 O LEU A 10 -4.040 -9.289 4.884 1.00 54.42 O ATOM 172 CB LEU A 10 -6.366 -11.424 4.402 1.00 72.22 C ATOM 173 CG LEU A 10 -7.123 -10.210 3.862 1.00 41.42 C ATOM 174 CD1 LEU A 10 -8.604 -10.524 3.720 1.00 50.30 C ATOM 175 CD2 LEU A 10 -6.916 -9.006 4.769 1.00 3.21 C ATOM 0 H LEU A 10 -5.041 -13.500 4.456 1.00 20.14 H new ATOM 0 HA LEU A 10 -4.648 -11.088 3.157 1.00 44.40 H new ATOM 0 HB2 LEU A 10 -6.787 -12.321 3.948 1.00 72.22 H new ATOM 0 HB3 LEU A 10 -6.549 -11.494 5.474 1.00 72.22 H new ATOM 0 HG LEU A 10 -6.728 -9.969 2.875 1.00 41.42 H new ATOM 0 HD11 LEU A 10 -9.126 -9.648 3.335 1.00 50.30 H new ATOM 0 HD12 LEU A 10 -8.735 -11.357 3.030 1.00 50.30 H new ATOM 0 HD13 LEU A 10 -9.014 -10.792 4.694 1.00 50.30 H new ATOM 0 HD21 LEU A 10 -7.462 -8.151 4.369 1.00 3.21 H new ATOM 0 HD22 LEU A 10 -7.284 -9.236 5.769 1.00 3.21 H new ATOM 0 HD23 LEU A 10 -5.854 -8.767 4.819 1.00 3.21 H new ATOM 187 N TRP A 11 -3.743 -11.021 6.286 1.00 34.31 N ATOM 188 CA TRP A 11 -3.074 -10.222 7.307 1.00 64.03 C ATOM 189 C TRP A 11 -1.652 -9.875 6.879 1.00 72.40 C ATOM 190 O TRP A 11 -1.134 -8.813 7.220 1.00 74.00 O ATOM 191 CB TRP A 11 -3.051 -10.974 8.639 1.00 62.15 C ATOM 192 CG TRP A 11 -4.313 -11.732 8.915 1.00 51.11 C ATOM 193 CD1 TRP A 11 -4.419 -12.972 9.478 1.00 63.10 C ATOM 194 CD2 TRP A 11 -5.650 -11.300 8.639 1.00 41.53 C ATOM 195 NE1 TRP A 11 -5.740 -13.336 9.568 1.00 73.42 N ATOM 196 CE2 TRP A 11 -6.517 -12.327 9.061 1.00 25.23 C ATOM 197 CE3 TRP A 11 -6.200 -10.144 8.078 1.00 74.31 C ATOM 198 CZ2 TRP A 11 -7.900 -12.233 8.938 1.00 11.33 C ATOM 199 CZ3 TRP A 11 -7.573 -10.052 7.956 1.00 13.31 C ATOM 200 CH2 TRP A 11 -8.410 -11.090 8.385 1.00 55.20 C ATOM 0 H TRP A 11 -3.845 -12.008 6.523 1.00 34.31 H new ATOM 0 HA TRP A 11 -3.633 -9.295 7.432 1.00 64.03 H new ATOM 0 HB2 TRP A 11 -2.211 -11.668 8.641 1.00 62.15 H new ATOM 0 HB3 TRP A 11 -2.879 -10.263 9.447 1.00 62.15 H new ATOM 0 HD1 TRP A 11 -3.586 -13.577 9.804 1.00 63.10 H new ATOM 0 HE1 TRP A 11 -6.087 -14.216 9.951 1.00 73.42 H new ATOM 0 HE3 TRP A 11 -5.563 -9.337 7.746 1.00 74.31 H new ATOM 0 HZ2 TRP A 11 -8.547 -13.033 9.267 1.00 11.33 H new ATOM 0 HZ3 TRP A 11 -8.009 -9.164 7.522 1.00 13.31 H new ATOM 0 HH2 TRP A 11 -9.480 -10.986 8.277 1.00 55.20 H new ATOM 211 N ASN A 12 -1.026 -10.778 6.131 1.00 32.23 N ATOM 212 CA ASN A 12 0.338 -10.567 5.658 1.00 13.14 C ATOM 213 C ASN A 12 0.343 -9.778 4.353 1.00 65.12 C ATOM 214 O ASN A 12 1.330 -9.124 4.016 1.00 64.13 O ATOM 215 CB ASN A 12 1.045 -11.909 5.460 1.00 0.42 C ATOM 216 CG ASN A 12 1.643 -12.443 6.747 1.00 10.14 C ATOM 217 OD1 ASN A 12 2.863 -12.505 6.900 1.00 51.11 O ATOM 218 ND2 ASN A 12 0.783 -12.832 7.682 1.00 62.21 N ATOM 0 H ASN A 12 -1.441 -11.663 5.839 1.00 32.23 H new ATOM 0 HA ASN A 12 0.874 -9.991 6.413 1.00 13.14 H new ATOM 0 HB2 ASN A 12 0.335 -12.635 5.064 1.00 0.42 H new ATOM 0 HB3 ASN A 12 1.834 -11.795 4.716 1.00 0.42 H new ATOM 0 HD21 ASN A 12 1.126 -13.200 8.569 1.00 62.21 H new ATOM 0 HD22 ASN A 12 -0.220 -12.763 7.512 1.00 62.21 H new ATOM 225 N TRP A 13 -0.764 -9.844 3.624 1.00 44.33 N ATOM 226 CA TRP A 13 -0.887 -9.136 2.354 1.00 44.30 C ATOM 227 C TRP A 13 -1.336 -7.695 2.576 1.00 22.12 C ATOM 228 O TRP A 13 -0.667 -6.754 2.149 1.00 34.12 O ATOM 229 CB TRP A 13 -1.876 -9.857 1.438 1.00 42.24 C ATOM 230 CG TRP A 13 -2.217 -9.079 0.203 1.00 70.32 C ATOM 231 CD1 TRP A 13 -1.347 -8.639 -0.755 1.00 14.21 C ATOM 232 CD2 TRP A 13 -3.519 -8.648 -0.207 1.00 42.20 C ATOM 233 NE1 TRP A 13 -2.031 -7.960 -1.735 1.00 34.42 N ATOM 234 CE2 TRP A 13 -3.365 -7.953 -1.423 1.00 41.52 C ATOM 235 CE3 TRP A 13 -4.800 -8.784 0.332 1.00 34.02 C ATOM 236 CZ2 TRP A 13 -4.444 -7.396 -2.103 1.00 61.11 C ATOM 237 CZ3 TRP A 13 -5.870 -8.230 -0.344 1.00 34.40 C ATOM 238 CH2 TRP A 13 -5.687 -7.544 -1.552 1.00 51.51 C ATOM 0 H TRP A 13 -1.590 -10.380 3.890 1.00 44.33 H new ATOM 0 HA TRP A 13 0.093 -9.122 1.877 1.00 44.30 H new ATOM 0 HB2 TRP A 13 -1.456 -10.820 1.148 1.00 42.24 H new ATOM 0 HB3 TRP A 13 -2.791 -10.063 1.993 1.00 42.24 H new ATOM 0 HD1 TRP A 13 -0.279 -8.801 -0.744 1.00 14.21 H new ATOM 0 HE1 TRP A 13 -1.613 -7.531 -2.561 1.00 34.42 H new ATOM 0 HE3 TRP A 13 -4.952 -9.313 1.261 1.00 34.02 H new ATOM 0 HZ2 TRP A 13 -4.305 -6.865 -3.033 1.00 61.11 H new ATOM 0 HZ3 TRP A 13 -6.865 -8.327 0.066 1.00 34.40 H new ATOM 0 HH2 TRP A 13 -6.544 -7.124 -2.058 1.00 51.51 H new ATOM 249 N PHE A 14 -2.472 -7.532 3.245 1.00 15.50 N ATOM 250 CA PHE A 14 -3.011 -6.205 3.523 1.00 70.13 C ATOM 251 C PHE A 14 -1.989 -5.346 4.262 1.00 24.43 C ATOM 252 O PHE A 14 -2.020 -4.118 4.183 1.00 34.11 O ATOM 253 CB PHE A 14 -4.294 -6.314 4.349 1.00 20.51 C ATOM 254 CG PHE A 14 -4.861 -4.985 4.754 1.00 74.35 C ATOM 255 CD1 PHE A 14 -4.969 -3.953 3.835 1.00 3.01 C ATOM 256 CD2 PHE A 14 -5.290 -4.766 6.053 1.00 31.45 C ATOM 257 CE1 PHE A 14 -5.490 -2.728 4.205 1.00 52.04 C ATOM 258 CE2 PHE A 14 -5.813 -3.543 6.429 1.00 33.14 C ATOM 259 CZ PHE A 14 -5.914 -2.523 5.503 1.00 34.35 C ATOM 0 H PHE A 14 -3.037 -8.301 3.605 1.00 15.50 H new ATOM 0 HA PHE A 14 -3.240 -5.728 2.570 1.00 70.13 H new ATOM 0 HB2 PHE A 14 -5.042 -6.859 3.773 1.00 20.51 H new ATOM 0 HB3 PHE A 14 -4.091 -6.901 5.244 1.00 20.51 H new ATOM 0 HD1 PHE A 14 -4.642 -4.108 2.817 1.00 3.01 H new ATOM 0 HD2 PHE A 14 -5.215 -5.560 6.781 1.00 31.45 H new ATOM 0 HE1 PHE A 14 -5.566 -1.931 3.480 1.00 52.04 H new ATOM 0 HE2 PHE A 14 -6.142 -3.385 7.445 1.00 33.14 H new ATOM 0 HZ PHE A 14 -6.324 -1.567 5.794 1.00 34.35 H new ATOM 269 N ASP A 15 -1.083 -6.002 4.980 1.00 54.01 N ATOM 270 CA ASP A 15 -0.050 -5.300 5.733 1.00 34.40 C ATOM 271 C ASP A 15 1.003 -4.716 4.798 1.00 60.14 C ATOM 272 O ASP A 15 1.656 -3.725 5.124 1.00 11.34 O ATOM 273 CB ASP A 15 0.610 -6.246 6.738 1.00 53.23 C ATOM 274 CG ASP A 15 0.031 -6.105 8.132 1.00 61.41 C ATOM 275 OD1 ASP A 15 -1.168 -5.774 8.247 1.00 1.14 O ATOM 276 OD2 ASP A 15 0.777 -6.329 9.108 1.00 15.21 O ATOM 0 H ASP A 15 -1.043 -7.018 5.056 1.00 54.01 H new ATOM 0 HA ASP A 15 -0.523 -4.480 6.274 1.00 34.40 H new ATOM 0 HB2 ASP A 15 0.487 -7.275 6.399 1.00 53.23 H new ATOM 0 HB3 ASP A 15 1.681 -6.047 6.771 1.00 53.23 H new ATOM 281 N ILE A 16 1.163 -5.337 3.634 1.00 74.34 N ATOM 282 CA ILE A 16 2.137 -4.878 2.652 1.00 72.22 C ATOM 283 C ILE A 16 1.565 -3.754 1.794 1.00 21.34 C ATOM 284 O ILE A 16 2.266 -2.800 1.453 1.00 73.42 O ATOM 285 CB ILE A 16 2.594 -6.027 1.733 1.00 33.42 C ATOM 286 CG1 ILE A 16 3.206 -7.159 2.562 1.00 45.32 C ATOM 287 CG2 ILE A 16 3.591 -5.517 0.704 1.00 23.31 C ATOM 288 CD1 ILE A 16 3.269 -8.480 1.829 1.00 64.35 C ATOM 0 H ILE A 16 0.631 -6.159 3.348 1.00 74.34 H new ATOM 0 HA ILE A 16 2.996 -4.505 3.210 1.00 72.22 H new ATOM 0 HB ILE A 16 1.725 -6.418 1.204 1.00 33.42 H new ATOM 0 HG12 ILE A 16 4.213 -6.873 2.865 1.00 45.32 H new ATOM 0 HG13 ILE A 16 2.623 -7.286 3.474 1.00 45.32 H new ATOM 0 HG21 ILE A 16 3.905 -6.340 0.062 1.00 23.31 H new ATOM 0 HG22 ILE A 16 3.123 -4.742 0.097 1.00 23.31 H new ATOM 0 HG23 ILE A 16 4.461 -5.103 1.214 1.00 23.31 H new ATOM 0 HD11 ILE A 16 3.714 -9.235 2.477 1.00 64.35 H new ATOM 0 HD12 ILE A 16 2.262 -8.789 1.549 1.00 64.35 H new ATOM 0 HD13 ILE A 16 3.877 -8.369 0.931 1.00 64.35 H new ATOM 300 N THR A 17 0.287 -3.872 1.449 1.00 35.41 N ATOM 301 CA THR A 17 -0.380 -2.866 0.633 1.00 75.24 C ATOM 302 C THR A 17 -0.913 -1.726 1.491 1.00 54.43 C ATOM 303 O THR A 17 -1.225 -0.648 0.985 1.00 11.30 O ATOM 304 CB THR A 17 -1.545 -3.476 -0.170 1.00 3.11 C ATOM 305 OG1 THR A 17 -2.086 -2.500 -1.068 1.00 50.11 O ATOM 306 CG2 THR A 17 -2.639 -3.979 0.760 1.00 3.23 C ATOM 0 H THR A 17 -0.307 -4.655 1.722 1.00 35.41 H new ATOM 0 HA THR A 17 0.366 -2.477 -0.060 1.00 75.24 H new ATOM 0 HB THR A 17 -1.160 -4.320 -0.742 1.00 3.11 H new ATOM 0 HG1 THR A 17 -1.948 -1.603 -0.698 1.00 50.11 H new ATOM 0 HG21 THR A 17 -3.451 -4.405 0.170 1.00 3.23 H new ATOM 0 HG22 THR A 17 -2.231 -4.743 1.422 1.00 3.23 H new ATOM 0 HG23 THR A 17 -3.020 -3.149 1.355 1.00 3.23 H new ATOM 314 N ASN A 18 -1.014 -1.969 2.794 1.00 1.34 N ATOM 315 CA ASN A 18 -1.509 -0.960 3.723 1.00 13.15 C ATOM 316 C ASN A 18 -0.759 0.357 3.549 1.00 61.10 C ATOM 317 O ASN A 18 -1.366 1.401 3.308 1.00 1.35 O ATOM 318 CB ASN A 18 -1.367 -1.452 5.166 1.00 73.10 C ATOM 319 CG ASN A 18 -2.710 -1.640 5.847 1.00 63.04 C ATOM 320 OD1 ASN A 18 -3.031 -2.730 6.320 1.00 21.25 O ATOM 321 ND2 ASN A 18 -3.501 -0.576 5.899 1.00 44.35 N ATOM 0 H ASN A 18 -0.760 -2.855 3.230 1.00 1.34 H new ATOM 0 HA ASN A 18 -2.563 -0.789 3.505 1.00 13.15 H new ATOM 0 HB2 ASN A 18 -0.823 -2.397 5.173 1.00 73.10 H new ATOM 0 HB3 ASN A 18 -0.771 -0.737 5.734 1.00 73.10 H new ATOM 0 HD21 ASN A 18 -4.416 -0.642 6.344 1.00 44.35 H new ATOM 0 HD22 ASN A 18 -3.194 0.308 5.494 1.00 44.35 H new ATOM 328 N TRP A 19 0.562 0.299 3.670 1.00 41.32 N ATOM 329 CA TRP A 19 1.396 1.487 3.523 1.00 30.25 C ATOM 330 C TRP A 19 1.674 1.780 2.054 1.00 54.14 C ATOM 331 O TRP A 19 1.839 2.935 1.661 1.00 44.43 O ATOM 332 CB TRP A 19 2.713 1.307 4.279 1.00 63.13 C ATOM 333 CG TRP A 19 3.703 0.449 3.549 1.00 23.34 C ATOM 334 CD1 TRP A 19 3.538 -0.853 3.173 1.00 63.14 C ATOM 335 CD2 TRP A 19 5.011 0.832 3.111 1.00 44.40 C ATOM 336 NE1 TRP A 19 4.665 -1.303 2.526 1.00 11.31 N ATOM 337 CE2 TRP A 19 5.582 -0.287 2.475 1.00 44.54 C ATOM 338 CE3 TRP A 19 5.754 2.013 3.191 1.00 15.35 C ATOM 339 CZ2 TRP A 19 6.861 -0.257 1.926 1.00 61.41 C ATOM 340 CZ3 TRP A 19 7.023 2.041 2.646 1.00 21.32 C ATOM 341 CH2 TRP A 19 7.567 0.911 2.019 1.00 54.40 C ATOM 0 H TRP A 19 1.079 -0.557 3.869 1.00 41.32 H new ATOM 0 HA TRP A 19 0.855 2.334 3.946 1.00 30.25 H new ATOM 0 HB2 TRP A 19 3.156 2.286 4.461 1.00 63.13 H new ATOM 0 HB3 TRP A 19 2.507 0.864 5.253 1.00 63.13 H new ATOM 0 HD1 TRP A 19 2.652 -1.443 3.357 1.00 63.14 H new ATOM 0 HE1 TRP A 19 4.796 -2.240 2.146 1.00 11.31 H new ATOM 0 HE3 TRP A 19 5.343 2.889 3.671 1.00 15.35 H new ATOM 0 HZ2 TRP A 19 7.282 -1.127 1.443 1.00 61.41 H new ATOM 0 HZ3 TRP A 19 7.606 2.948 2.704 1.00 21.32 H new ATOM 0 HH2 TRP A 19 8.562 0.964 1.602 1.00 54.40 H new ATOM 352 N LEU A 20 1.724 0.728 1.244 1.00 51.00 N ATOM 353 CA LEU A 20 1.982 0.872 -0.184 1.00 54.52 C ATOM 354 C LEU A 20 0.964 1.808 -0.829 1.00 3.03 C ATOM 355 O LEU A 20 1.235 2.416 -1.864 1.00 53.22 O ATOM 356 CB LEU A 20 1.941 -0.494 -0.871 1.00 41.32 C ATOM 357 CG LEU A 20 2.655 -0.588 -2.219 1.00 64.14 C ATOM 358 CD1 LEU A 20 4.160 -0.680 -2.022 1.00 12.04 C ATOM 359 CD2 LEU A 20 2.146 -1.785 -3.010 1.00 63.11 C ATOM 0 H LEU A 20 1.589 -0.235 1.553 1.00 51.00 H new ATOM 0 HA LEU A 20 2.975 1.304 -0.307 1.00 54.52 H new ATOM 0 HB2 LEU A 20 2.380 -1.230 -0.198 1.00 41.32 H new ATOM 0 HB3 LEU A 20 0.898 -0.775 -1.015 1.00 41.32 H new ATOM 0 HG LEU A 20 2.438 0.317 -2.786 1.00 64.14 H new ATOM 0 HD11 LEU A 20 4.651 -0.746 -2.993 1.00 12.04 H new ATOM 0 HD12 LEU A 20 4.513 0.207 -1.497 1.00 12.04 H new ATOM 0 HD13 LEU A 20 4.397 -1.567 -1.435 1.00 12.04 H new ATOM 0 HD21 LEU A 20 2.665 -1.836 -3.967 1.00 63.11 H new ATOM 0 HD22 LEU A 20 2.332 -2.699 -2.447 1.00 63.11 H new ATOM 0 HD23 LEU A 20 1.075 -1.678 -3.184 1.00 63.11 H new ATOM 371 N TRP A 21 -0.205 1.920 -0.209 1.00 71.34 N ATOM 372 CA TRP A 21 -1.263 2.783 -0.721 1.00 44.54 C ATOM 373 C TRP A 21 -0.795 4.234 -0.792 1.00 21.03 C ATOM 374 O TRP A 21 -1.102 4.949 -1.746 1.00 11.32 O ATOM 375 CB TRP A 21 -2.507 2.679 0.160 1.00 53.10 C ATOM 376 CG TRP A 21 -3.672 3.465 -0.361 1.00 0.33 C ATOM 377 CD1 TRP A 21 -4.752 2.979 -1.039 1.00 74.34 C ATOM 378 CD2 TRP A 21 -3.872 4.878 -0.246 1.00 51.42 C ATOM 379 NE1 TRP A 21 -5.612 4.003 -1.354 1.00 4.50 N ATOM 380 CE2 TRP A 21 -5.095 5.179 -0.877 1.00 20.11 C ATOM 381 CE3 TRP A 21 -3.138 5.919 0.330 1.00 12.04 C ATOM 382 CZ2 TRP A 21 -5.597 6.477 -0.948 1.00 65.40 C ATOM 383 CZ3 TRP A 21 -3.637 7.206 0.259 1.00 71.13 C ATOM 384 CH2 TRP A 21 -4.857 7.475 -0.376 1.00 74.14 C ATOM 0 H TRP A 21 -0.444 1.424 0.649 1.00 71.34 H new ATOM 0 HA TRP A 21 -1.512 2.450 -1.729 1.00 44.54 H new ATOM 0 HB2 TRP A 21 -2.795 1.631 0.247 1.00 53.10 H new ATOM 0 HB3 TRP A 21 -2.263 3.027 1.164 1.00 53.10 H new ATOM 0 HD1 TRP A 21 -4.908 1.941 -1.291 1.00 74.34 H new ATOM 0 HE1 TRP A 21 -6.492 3.904 -1.860 1.00 4.50 H new ATOM 0 HE3 TRP A 21 -2.197 5.721 0.822 1.00 12.04 H new ATOM 0 HZ2 TRP A 21 -6.537 6.687 -1.437 1.00 65.40 H new ATOM 0 HZ3 TRP A 21 -3.078 8.018 0.700 1.00 71.13 H new ATOM 0 HH2 TRP A 21 -5.220 8.491 -0.414 1.00 74.14 H new ATOM 395 N TYR A 22 -0.050 4.660 0.222 1.00 60.04 N ATOM 396 CA TYR A 22 0.458 6.026 0.276 1.00 50.02 C ATOM 397 C TYR A 22 1.511 6.258 -0.804 1.00 11.25 C ATOM 398 O TYR A 22 1.567 7.327 -1.413 1.00 1.25 O ATOM 399 CB TYR A 22 1.052 6.318 1.655 1.00 63.24 C ATOM 400 CG TYR A 22 0.552 7.605 2.268 1.00 3.34 C ATOM 401 CD1 TYR A 22 0.380 8.746 1.495 1.00 2.33 C ATOM 402 CD2 TYR A 22 0.251 7.681 3.623 1.00 13.31 C ATOM 403 CE1 TYR A 22 -0.075 9.926 2.053 1.00 45.32 C ATOM 404 CE2 TYR A 22 -0.207 8.855 4.189 1.00 42.34 C ATOM 405 CZ TYR A 22 -0.367 9.975 3.399 1.00 11.00 C ATOM 406 OH TYR A 22 -0.822 11.147 3.958 1.00 54.43 O ATOM 0 H TYR A 22 0.216 4.079 1.017 1.00 60.04 H new ATOM 0 HA TYR A 22 -0.376 6.704 0.097 1.00 50.02 H new ATOM 0 HB2 TYR A 22 0.817 5.491 2.325 1.00 63.24 H new ATOM 0 HB3 TYR A 22 2.138 6.363 1.572 1.00 63.24 H new ATOM 0 HD1 TYR A 22 0.606 8.711 0.439 1.00 2.33 H new ATOM 0 HD2 TYR A 22 0.377 6.807 4.244 1.00 13.31 H new ATOM 0 HE1 TYR A 22 -0.201 10.805 1.438 1.00 45.32 H new ATOM 0 HE2 TYR A 22 -0.438 8.896 5.243 1.00 42.34 H new ATOM 0 HH TYR A 22 -0.982 11.012 4.915 1.00 54.43 H new ATOM 416 N ILE A 23 2.344 5.249 -1.035 1.00 31.40 N ATOM 417 CA ILE A 23 3.394 5.341 -2.041 1.00 60.03 C ATOM 418 C ILE A 23 2.832 5.803 -3.382 1.00 11.13 C ATOM 419 O ILE A 23 3.320 6.767 -3.972 1.00 60.03 O ATOM 420 CB ILE A 23 4.108 3.990 -2.236 1.00 22.22 C ATOM 421 CG1 ILE A 23 5.142 3.772 -1.129 1.00 63.24 C ATOM 422 CG2 ILE A 23 4.768 3.932 -3.604 1.00 44.04 C ATOM 423 CD1 ILE A 23 4.532 3.608 0.245 1.00 64.25 C ATOM 0 H ILE A 23 2.312 4.358 -0.539 1.00 31.40 H new ATOM 0 HA ILE A 23 4.114 6.075 -1.678 1.00 60.03 H new ATOM 0 HB ILE A 23 3.368 3.192 -2.179 1.00 22.22 H new ATOM 0 HG12 ILE A 23 5.732 2.886 -1.364 1.00 63.24 H new ATOM 0 HG13 ILE A 23 5.829 4.618 -1.114 1.00 63.24 H new ATOM 0 HG21 ILE A 23 5.268 2.971 -3.726 1.00 44.04 H new ATOM 0 HG22 ILE A 23 4.010 4.048 -4.379 1.00 44.04 H new ATOM 0 HG23 ILE A 23 5.500 4.735 -3.689 1.00 44.04 H new ATOM 0 HD11 ILE A 23 5.324 3.457 0.979 1.00 64.25 H new ATOM 0 HD12 ILE A 23 3.965 4.503 0.501 1.00 64.25 H new ATOM 0 HD13 ILE A 23 3.867 2.745 0.247 1.00 64.25 H new ATOM 435 N LYS A 24 1.802 5.111 -3.855 1.00 45.01 N ATOM 436 CA LYS A 24 1.170 5.451 -5.124 1.00 52.13 C ATOM 437 C LYS A 24 0.767 6.922 -5.155 1.00 64.13 C ATOM 438 O LYS A 24 0.773 7.556 -6.211 1.00 3.21 O ATOM 439 CB LYS A 24 -0.059 4.570 -5.359 1.00 11.15 C ATOM 440 CG LYS A 24 0.224 3.345 -6.210 1.00 32.11 C ATOM 441 CD LYS A 24 -0.936 2.362 -6.177 1.00 5.45 C ATOM 442 CE LYS A 24 -0.745 1.312 -5.092 1.00 11.41 C ATOM 443 NZ LYS A 24 -2.037 0.694 -4.687 1.00 61.32 N ATOM 0 H LYS A 24 1.387 4.311 -3.378 1.00 45.01 H new ATOM 0 HA LYS A 24 1.894 5.274 -5.919 1.00 52.13 H new ATOM 0 HB2 LYS A 24 -0.455 4.249 -4.396 1.00 11.15 H new ATOM 0 HB3 LYS A 24 -0.835 5.165 -5.840 1.00 11.15 H new ATOM 0 HG2 LYS A 24 0.413 3.651 -7.239 1.00 32.11 H new ATOM 0 HG3 LYS A 24 1.129 2.854 -5.852 1.00 32.11 H new ATOM 0 HD2 LYS A 24 -1.867 2.902 -6.003 1.00 5.45 H new ATOM 0 HD3 LYS A 24 -1.028 1.873 -7.147 1.00 5.45 H new ATOM 0 HE2 LYS A 24 -0.068 0.537 -5.452 1.00 11.41 H new ATOM 0 HE3 LYS A 24 -0.273 1.769 -4.223 1.00 11.41 H new ATOM 0 HZ1 LYS A 24 -1.865 -0.016 -3.946 1.00 61.32 H new ATOM 0 HZ2 LYS A 24 -2.674 1.430 -4.320 1.00 61.32 H new ATOM 0 HZ3 LYS A 24 -2.476 0.235 -5.511 1.00 61.32 H new ATOM 457 N LEU A 25 0.419 7.460 -3.991 1.00 32.13 N ATOM 458 CA LEU A 25 0.015 8.857 -3.884 1.00 33.22 C ATOM 459 C LEU A 25 1.229 9.779 -3.920 1.00 22.24 C ATOM 460 O LEU A 25 1.147 10.915 -4.387 1.00 20.30 O ATOM 461 CB LEU A 25 -0.773 9.083 -2.593 1.00 12.35 C ATOM 462 CG LEU A 25 -2.293 8.955 -2.704 1.00 14.50 C ATOM 463 CD1 LEU A 25 -2.862 10.074 -3.563 1.00 5.42 C ATOM 464 CD2 LEU A 25 -2.674 7.597 -3.274 1.00 14.54 C ATOM 0 H LEU A 25 0.409 6.949 -3.108 1.00 32.13 H new ATOM 0 HA LEU A 25 -0.622 9.092 -4.737 1.00 33.22 H new ATOM 0 HB2 LEU A 25 -0.422 8.370 -1.847 1.00 12.35 H new ATOM 0 HB3 LEU A 25 -0.539 10.079 -2.217 1.00 12.35 H new ATOM 0 HG LEU A 25 -2.719 9.040 -1.704 1.00 14.50 H new ATOM 0 HD11 LEU A 25 -3.945 9.966 -3.631 1.00 5.42 H new ATOM 0 HD12 LEU A 25 -2.620 11.037 -3.113 1.00 5.42 H new ATOM 0 HD13 LEU A 25 -2.429 10.022 -4.562 1.00 5.42 H new ATOM 0 HD21 LEU A 25 -3.759 7.524 -3.346 1.00 14.54 H new ATOM 0 HD22 LEU A 25 -2.236 7.483 -4.266 1.00 14.54 H new ATOM 0 HD23 LEU A 25 -2.300 6.810 -2.620 1.00 14.54 H new ATOM 476 N PHE A 26 2.358 9.282 -3.424 1.00 31.02 N ATOM 477 CA PHE A 26 3.591 10.061 -3.399 1.00 52.04 C ATOM 478 C PHE A 26 4.142 10.250 -4.809 1.00 52.54 C ATOM 479 O PHE A 26 4.750 11.276 -5.117 1.00 62.24 O ATOM 480 CB PHE A 26 4.636 9.373 -2.519 1.00 62.14 C ATOM 481 CG PHE A 26 6.004 9.984 -2.625 1.00 24.23 C ATOM 482 CD1 PHE A 26 6.168 11.359 -2.594 1.00 21.11 C ATOM 483 CD2 PHE A 26 7.127 9.183 -2.756 1.00 22.54 C ATOM 484 CE1 PHE A 26 7.425 11.925 -2.690 1.00 44.03 C ATOM 485 CE2 PHE A 26 8.387 9.742 -2.853 1.00 3.33 C ATOM 486 CZ PHE A 26 8.537 11.115 -2.822 1.00 33.01 C ATOM 0 H PHE A 26 2.444 8.343 -3.034 1.00 31.02 H new ATOM 0 HA PHE A 26 3.364 11.042 -2.981 1.00 52.04 H new ATOM 0 HB2 PHE A 26 4.308 9.413 -1.480 1.00 62.14 H new ATOM 0 HB3 PHE A 26 4.695 8.320 -2.794 1.00 62.14 H new ATOM 0 HD1 PHE A 26 5.302 11.997 -2.494 1.00 21.11 H new ATOM 0 HD2 PHE A 26 7.016 8.109 -2.783 1.00 22.54 H new ATOM 0 HE1 PHE A 26 7.538 12.999 -2.662 1.00 44.03 H new ATOM 0 HE2 PHE A 26 9.254 9.106 -2.953 1.00 3.33 H new ATOM 0 HZ PHE A 26 9.521 11.554 -2.901 1.00 33.01 H new ATOM 496 N ILE A 27 3.926 9.254 -5.662 1.00 21.23 N ATOM 497 CA ILE A 27 4.401 9.311 -7.038 1.00 71.53 C ATOM 498 C ILE A 27 3.738 10.453 -7.802 1.00 34.12 C ATOM 499 O ILE A 27 4.340 11.046 -8.697 1.00 11.34 O ATOM 500 CB ILE A 27 4.131 7.989 -7.781 1.00 65.50 C ATOM 501 CG1 ILE A 27 4.739 6.814 -7.012 1.00 64.30 C ATOM 502 CG2 ILE A 27 4.694 8.051 -9.194 1.00 23.52 C ATOM 503 CD1 ILE A 27 4.338 5.461 -7.558 1.00 72.35 C ATOM 0 H ILE A 27 3.425 8.398 -5.424 1.00 21.23 H new ATOM 0 HA ILE A 27 5.477 9.482 -6.994 1.00 71.53 H new ATOM 0 HB ILE A 27 3.053 7.839 -7.846 1.00 65.50 H new ATOM 0 HG12 ILE A 27 5.825 6.899 -7.035 1.00 64.30 H new ATOM 0 HG13 ILE A 27 4.437 6.879 -5.967 1.00 64.30 H new ATOM 0 HG21 ILE A 27 4.495 7.110 -9.706 1.00 23.52 H new ATOM 0 HG22 ILE A 27 4.220 8.868 -9.739 1.00 23.52 H new ATOM 0 HG23 ILE A 27 5.770 8.220 -9.150 1.00 23.52 H new ATOM 0 HD11 ILE A 27 4.806 4.676 -6.964 1.00 72.35 H new ATOM 0 HD12 ILE A 27 3.254 5.356 -7.509 1.00 72.35 H new ATOM 0 HD13 ILE A 27 4.665 5.375 -8.594 1.00 72.35 H new ATOM 515 N MET A 28 2.496 10.756 -7.441 1.00 10.51 N ATOM 516 CA MET A 28 1.753 11.830 -8.089 1.00 70.24 C ATOM 517 C MET A 28 2.057 13.175 -7.435 1.00 73.44 C ATOM 518 O MET A 28 2.417 14.137 -8.112 1.00 52.34 O ATOM 519 CB MET A 28 0.250 11.548 -8.029 1.00 41.25 C ATOM 520 CG MET A 28 -0.139 10.199 -8.611 1.00 2.22 C ATOM 521 SD MET A 28 -1.868 10.134 -9.117 1.00 41.14 S ATOM 522 CE MET A 28 -2.685 10.039 -7.526 1.00 5.20 C ATOM 0 H MET A 28 1.983 10.273 -6.703 1.00 10.51 H new ATOM 0 HA MET A 28 2.066 11.875 -9.132 1.00 70.24 H new ATOM 0 HB2 MET A 28 -0.079 11.595 -6.991 1.00 41.25 H new ATOM 0 HB3 MET A 28 -0.280 12.333 -8.567 1.00 41.25 H new ATOM 0 HG2 MET A 28 0.495 9.982 -9.470 1.00 2.22 H new ATOM 0 HG3 MET A 28 0.049 9.421 -7.871 1.00 2.22 H new ATOM 0 HE1 MET A 28 -3.764 9.993 -7.673 1.00 5.20 H new ATOM 0 HE2 MET A 28 -2.352 9.145 -6.999 1.00 5.20 H new ATOM 0 HE3 MET A 28 -2.437 10.922 -6.936 1.00 5.20 H new ATOM 532 N ILE A 29 1.909 13.232 -6.116 1.00 73.42 N ATOM 533 CA ILE A 29 2.168 14.458 -5.371 1.00 61.44 C ATOM 534 C ILE A 29 3.543 15.025 -5.709 1.00 52.11 C ATOM 535 O ILE A 29 3.691 16.224 -5.942 1.00 52.41 O ATOM 536 CB ILE A 29 2.081 14.223 -3.852 1.00 31.53 C ATOM 537 CG1 ILE A 29 0.692 13.706 -3.473 1.00 14.41 C ATOM 538 CG2 ILE A 29 2.400 15.506 -3.099 1.00 34.34 C ATOM 539 CD1 ILE A 29 0.671 12.921 -2.179 1.00 45.30 C ATOM 0 H ILE A 29 1.611 12.444 -5.541 1.00 73.42 H new ATOM 0 HA ILE A 29 1.400 15.174 -5.663 1.00 61.44 H new ATOM 0 HB ILE A 29 2.817 13.469 -3.572 1.00 31.53 H new ATOM 0 HG12 ILE A 29 0.010 14.552 -3.387 1.00 14.41 H new ATOM 0 HG13 ILE A 29 0.316 13.074 -4.278 1.00 14.41 H new ATOM 0 HG21 ILE A 29 2.334 15.324 -2.026 1.00 34.34 H new ATOM 0 HG22 ILE A 29 3.409 15.834 -3.350 1.00 34.34 H new ATOM 0 HG23 ILE A 29 1.686 16.280 -3.380 1.00 34.34 H new ATOM 0 HD11 ILE A 29 -0.346 12.586 -1.973 1.00 45.30 H new ATOM 0 HD12 ILE A 29 1.327 12.055 -2.268 1.00 45.30 H new ATOM 0 HD13 ILE A 29 1.016 13.556 -1.363 1.00 45.30 H new ATOM 551 N VAL A 30 4.546 14.154 -5.735 1.00 64.00 N ATOM 552 CA VAL A 30 5.909 14.567 -6.048 1.00 25.02 C ATOM 553 C VAL A 30 5.993 15.177 -7.442 1.00 34.41 C ATOM 554 O VAL A 30 6.857 16.009 -7.717 1.00 33.05 O ATOM 555 CB VAL A 30 6.890 13.382 -5.958 1.00 73.25 C ATOM 556 CG1 VAL A 30 6.606 12.370 -7.057 1.00 62.44 C ATOM 557 CG2 VAL A 30 8.328 13.874 -6.032 1.00 74.52 C ATOM 0 H VAL A 30 4.441 13.158 -5.543 1.00 64.00 H new ATOM 0 HA VAL A 30 6.189 15.318 -5.309 1.00 25.02 H new ATOM 0 HB VAL A 30 6.749 12.888 -4.997 1.00 73.25 H new ATOM 0 HG11 VAL A 30 7.308 11.540 -6.978 1.00 62.44 H new ATOM 0 HG12 VAL A 30 5.588 11.995 -6.952 1.00 62.44 H new ATOM 0 HG13 VAL A 30 6.718 12.848 -8.030 1.00 62.44 H new ATOM 0 HG21 VAL A 30 9.007 13.024 -5.967 1.00 74.52 H new ATOM 0 HG22 VAL A 30 8.487 14.394 -6.977 1.00 74.52 H new ATOM 0 HG23 VAL A 30 8.522 14.557 -5.205 1.00 74.52 H new ATOM 567 N GLY A 31 5.088 14.757 -8.322 1.00 15.14 N ATOM 568 CA GLY A 31 5.076 15.273 -9.678 1.00 13.31 C ATOM 569 C GLY A 31 4.455 16.653 -9.768 1.00 22.21 C ATOM 570 O GLY A 31 4.708 17.395 -10.718 1.00 34.43 O ATOM 0 H GLY A 31 4.363 14.069 -8.119 1.00 15.14 H new ATOM 0 HA2 GLY A 31 6.097 15.312 -10.058 1.00 13.31 H new ATOM 0 HA3 GLY A 31 4.523 14.587 -10.320 1.00 13.31 H new ATOM 574 N LYS A 32 3.640 16.999 -8.778 1.00 34.14 N ATOM 575 CA LYS A 32 2.980 18.299 -8.749 1.00 12.53 C ATOM 576 C LYS A 32 4.002 19.430 -8.814 1.00 21.31 C ATOM 577 O LYS A 32 4.001 20.228 -9.751 1.00 13.30 O ATOM 578 CB LYS A 32 2.133 18.435 -7.481 1.00 4.34 C ATOM 579 CG LYS A 32 0.933 17.506 -7.448 1.00 53.21 C ATOM 580 CD LYS A 32 -0.144 18.018 -6.506 1.00 73.21 C ATOM 581 CE LYS A 32 -1.213 16.966 -6.258 1.00 33.53 C ATOM 582 NZ LYS A 32 -1.765 17.051 -4.876 1.00 62.53 N ATOM 0 H LYS A 32 3.420 16.397 -7.984 1.00 34.14 H new ATOM 0 HA LYS A 32 2.331 18.369 -9.622 1.00 12.53 H new ATOM 0 HB2 LYS A 32 2.760 18.235 -6.612 1.00 4.34 H new ATOM 0 HB3 LYS A 32 1.787 19.465 -7.394 1.00 4.34 H new ATOM 0 HG2 LYS A 32 0.521 17.406 -8.452 1.00 53.21 H new ATOM 0 HG3 LYS A 32 1.250 16.512 -7.133 1.00 53.21 H new ATOM 0 HD2 LYS A 32 0.309 18.309 -5.558 1.00 73.21 H new ATOM 0 HD3 LYS A 32 -0.603 18.912 -6.928 1.00 73.21 H new ATOM 0 HE2 LYS A 32 -2.020 17.091 -6.980 1.00 33.53 H new ATOM 0 HE3 LYS A 32 -0.791 15.974 -6.420 1.00 33.53 H new ATOM 0 HZ1 LYS A 32 -2.491 16.317 -4.746 1.00 62.53 H new ATOM 0 HZ2 LYS A 32 -1.000 16.906 -4.187 1.00 62.53 H new ATOM 0 HZ3 LYS A 32 -2.190 17.989 -4.729 1.00 62.53 H new ATOM 596 N LYS A 33 4.874 19.490 -7.813 1.00 5.31 N ATOM 597 CA LYS A 33 5.904 20.521 -7.757 1.00 41.01 C ATOM 598 C LYS A 33 7.210 20.019 -8.364 1.00 65.24 C ATOM 599 O LYS A 33 7.663 20.520 -9.394 1.00 30.33 O ATOM 600 CB LYS A 33 6.138 20.960 -6.310 1.00 40.30 C ATOM 601 CG LYS A 33 4.908 21.560 -5.651 1.00 12.42 C ATOM 602 CD LYS A 33 5.220 22.896 -4.999 1.00 1.45 C ATOM 603 CE LYS A 33 4.695 24.058 -5.827 1.00 60.35 C ATOM 604 NZ LYS A 33 5.412 24.181 -7.127 1.00 50.33 N ATOM 0 H LYS A 33 4.888 18.837 -7.030 1.00 5.31 H new ATOM 0 HA LYS A 33 5.558 21.376 -8.338 1.00 41.01 H new ATOM 0 HB2 LYS A 33 6.470 20.101 -5.727 1.00 40.30 H new ATOM 0 HB3 LYS A 33 6.946 21.691 -6.287 1.00 40.30 H new ATOM 0 HG2 LYS A 33 4.123 21.692 -6.396 1.00 12.42 H new ATOM 0 HG3 LYS A 33 4.523 20.869 -4.901 1.00 12.42 H new ATOM 0 HD2 LYS A 33 4.777 22.928 -4.004 1.00 1.45 H new ATOM 0 HD3 LYS A 33 6.298 22.997 -4.872 1.00 1.45 H new ATOM 0 HE2 LYS A 33 3.630 23.920 -6.011 1.00 60.35 H new ATOM 0 HE3 LYS A 33 4.804 24.984 -5.263 1.00 60.35 H new ATOM 0 HZ1 LYS A 33 5.201 25.105 -7.554 1.00 50.33 H new ATOM 0 HZ2 LYS A 33 6.436 24.099 -6.968 1.00 50.33 H new ATOM 0 HZ3 LYS A 33 5.100 23.424 -7.768 1.00 50.33 H new ATOM 618 N LYS A 34 7.812 19.023 -7.721 1.00 11.33 N ATOM 619 CA LYS A 34 9.065 18.450 -8.197 1.00 70.44 C ATOM 620 C LYS A 34 10.108 19.538 -8.430 1.00 73.40 C ATOM 621 O LYS A 34 9.911 20.693 -8.050 1.00 34.12 O ATOM 622 CB LYS A 34 8.831 17.668 -9.493 1.00 12.12 C ATOM 623 CG LYS A 34 9.338 16.237 -9.439 1.00 4.32 C ATOM 624 CD LYS A 34 8.691 15.376 -10.511 1.00 3.31 C ATOM 625 CE LYS A 34 9.713 14.890 -11.527 1.00 50.21 C ATOM 626 NZ LYS A 34 10.078 13.464 -11.308 1.00 62.41 N ATOM 0 H LYS A 34 7.451 18.596 -6.868 1.00 11.33 H new ATOM 0 HA LYS A 34 9.439 17.771 -7.431 1.00 70.44 H new ATOM 0 HB2 LYS A 34 7.764 17.659 -9.714 1.00 12.12 H new ATOM 0 HB3 LYS A 34 9.322 18.188 -10.315 1.00 12.12 H new ATOM 0 HG2 LYS A 34 10.420 16.228 -9.568 1.00 4.32 H new ATOM 0 HG3 LYS A 34 9.131 15.813 -8.456 1.00 4.32 H new ATOM 0 HD2 LYS A 34 8.203 14.519 -10.046 1.00 3.31 H new ATOM 0 HD3 LYS A 34 7.915 15.948 -11.019 1.00 3.31 H new ATOM 0 HE2 LYS A 34 9.311 15.012 -12.533 1.00 50.21 H new ATOM 0 HE3 LYS A 34 10.609 15.508 -11.465 1.00 50.21 H new ATOM 0 HZ1 LYS A 34 10.777 13.171 -12.021 1.00 62.41 H new ATOM 0 HZ2 LYS A 34 10.485 13.352 -10.358 1.00 62.41 H new ATOM 0 HZ3 LYS A 34 9.228 12.871 -11.393 1.00 62.41 H new ATOM 640 N LYS A 35 11.218 19.163 -9.056 1.00 62.23 N ATOM 641 CA LYS A 35 12.292 20.107 -9.342 1.00 53.15 C ATOM 642 C LYS A 35 12.479 20.281 -10.846 1.00 72.51 C ATOM 643 O LYS A 35 12.390 19.317 -11.608 1.00 34.13 O ATOM 644 CB LYS A 35 13.599 19.631 -8.706 1.00 24.24 C ATOM 645 CG LYS A 35 13.937 20.338 -7.405 1.00 53.24 C ATOM 646 CD LYS A 35 15.434 20.555 -7.260 1.00 50.53 C ATOM 647 CE LYS A 35 15.843 21.944 -7.727 1.00 61.11 C ATOM 648 NZ LYS A 35 16.465 22.737 -6.631 1.00 13.45 N ATOM 0 H LYS A 35 11.398 18.211 -9.375 1.00 62.23 H new ATOM 0 HA LYS A 35 12.017 21.071 -8.915 1.00 53.15 H new ATOM 0 HB2 LYS A 35 13.533 18.559 -8.520 1.00 24.24 H new ATOM 0 HB3 LYS A 35 14.414 19.782 -9.414 1.00 24.24 H new ATOM 0 HG2 LYS A 35 13.424 21.299 -7.368 1.00 53.24 H new ATOM 0 HG3 LYS A 35 13.571 19.749 -6.564 1.00 53.24 H new ATOM 0 HD2 LYS A 35 15.723 20.420 -6.218 1.00 50.53 H new ATOM 0 HD3 LYS A 35 15.970 19.803 -7.839 1.00 50.53 H new ATOM 0 HE2 LYS A 35 16.546 21.856 -8.556 1.00 61.11 H new ATOM 0 HE3 LYS A 35 14.968 22.472 -8.106 1.00 61.11 H new ATOM 0 HZ1 LYS A 35 16.730 23.677 -6.989 1.00 13.45 H new ATOM 0 HZ2 LYS A 35 15.786 22.843 -5.850 1.00 13.45 H new ATOM 0 HZ3 LYS A 35 17.315 22.246 -6.286 1.00 13.45 H new ATOM 662 N LYS A 36 12.740 21.513 -11.267 1.00 52.15 N ATOM 663 CA LYS A 36 12.942 21.812 -12.680 1.00 54.00 C ATOM 664 C LYS A 36 14.407 22.125 -12.964 1.00 44.45 C ATOM 665 O LYS A 36 14.792 22.352 -14.112 1.00 73.13 O ATOM 666 CB LYS A 36 12.065 22.994 -13.102 1.00 23.41 C ATOM 667 CG LYS A 36 12.116 24.165 -12.137 1.00 0.44 C ATOM 668 CD LYS A 36 11.199 25.293 -12.580 1.00 1.23 C ATOM 669 CE LYS A 36 9.746 24.845 -12.623 1.00 23.42 C ATOM 670 NZ LYS A 36 8.814 25.948 -12.264 1.00 54.51 N ATOM 0 H LYS A 36 12.817 22.322 -10.650 1.00 52.15 H new ATOM 0 HA LYS A 36 12.658 20.932 -13.258 1.00 54.00 H new ATOM 0 HB2 LYS A 36 12.379 23.334 -14.089 1.00 23.41 H new ATOM 0 HB3 LYS A 36 11.033 22.655 -13.194 1.00 23.41 H new ATOM 0 HG2 LYS A 36 11.827 23.830 -11.141 1.00 0.44 H new ATOM 0 HG3 LYS A 36 13.139 24.534 -12.065 1.00 0.44 H new ATOM 0 HD2 LYS A 36 11.301 26.136 -11.897 1.00 1.23 H new ATOM 0 HD3 LYS A 36 11.502 25.644 -13.566 1.00 1.23 H new ATOM 0 HE2 LYS A 36 9.508 24.480 -13.622 1.00 23.42 H new ATOM 0 HE3 LYS A 36 9.603 24.011 -11.936 1.00 23.42 H new ATOM 0 HZ1 LYS A 36 7.834 25.602 -12.305 1.00 54.51 H new ATOM 0 HZ2 LYS A 36 9.024 26.280 -11.301 1.00 54.51 H new ATOM 0 HZ3 LYS A 36 8.932 26.734 -12.935 1.00 54.51 H new TER 684 LYS A 36