USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 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+ 171:sc= 0 (180deg=-0.0584) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 166:sc= -0.0943 (180deg=-0.451) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.65) USER MOD Single : A 17 THR OG1 : rot -27:sc= -0.321 USER MOD Single : A 18 ASN : amide:sc=-0.00783 K(o=-0.0078,f=-0.78) 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+ 180:sc= 0 (180deg=0) 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 -8.453 -22.851 15.674 1.00 22.34 N ATOM 2 CA LYS A 1 -9.378 -23.556 14.793 1.00 44.24 C ATOM 3 C LYS A 1 -9.603 -22.772 13.504 1.00 75.12 C ATOM 4 O LYS A 1 -10.742 -22.551 13.091 1.00 11.12 O ATOM 5 CB LYS A 1 -10.714 -23.789 15.502 1.00 45.11 C ATOM 6 CG LYS A 1 -11.373 -22.510 15.992 1.00 62.31 C ATOM 7 CD LYS A 1 -11.113 -22.281 17.471 1.00 53.00 C ATOM 8 CE LYS A 1 -10.852 -20.812 17.769 1.00 2.20 C ATOM 9 NZ LYS A 1 -11.143 -20.475 19.190 1.00 51.40 N ATOM 0 H1 LYS A 1 -8.431 -23.320 16.602 1.00 22.34 H new ATOM 0 H2 LYS A 1 -7.500 -22.863 15.258 1.00 22.34 H new ATOM 0 H3 LYS A 1 -8.767 -21.867 15.791 1.00 22.34 H new ATOM 0 HA LYS A 1 -8.937 -24.520 14.540 1.00 44.24 H new ATOM 0 HB2 LYS A 1 -11.394 -24.300 14.820 1.00 45.11 H new ATOM 0 HB3 LYS A 1 -10.554 -24.454 16.351 1.00 45.11 H new ATOM 0 HG2 LYS A 1 -10.995 -21.663 15.420 1.00 62.31 H new ATOM 0 HG3 LYS A 1 -12.447 -22.562 15.814 1.00 62.31 H new ATOM 0 HD2 LYS A 1 -11.970 -22.624 18.050 1.00 53.00 H new ATOM 0 HD3 LYS A 1 -10.256 -22.876 17.787 1.00 53.00 H new ATOM 0 HE2 LYS A 1 -9.812 -20.575 17.545 1.00 2.20 H new ATOM 0 HE3 LYS A 1 -11.468 -20.194 17.116 1.00 2.20 H new ATOM 0 HZ1 LYS A 1 -10.953 -19.466 19.353 1.00 51.40 H new ATOM 0 HZ2 LYS A 1 -12.142 -20.677 19.397 1.00 51.40 H new ATOM 0 HZ3 LYS A 1 -10.538 -21.047 19.813 1.00 51.40 H new ATOM 23 N LYS A 2 -8.512 -22.357 12.870 1.00 51.21 N ATOM 24 CA LYS A 2 -8.591 -21.601 11.626 1.00 31.12 C ATOM 25 C LYS A 2 -7.616 -22.153 10.591 1.00 10.10 C ATOM 26 O LYS A 2 -7.979 -22.372 9.435 1.00 21.22 O ATOM 27 CB LYS A 2 -8.292 -20.122 11.884 1.00 72.13 C ATOM 28 CG LYS A 2 -9.151 -19.510 12.977 1.00 72.21 C ATOM 29 CD LYS A 2 -9.862 -18.258 12.493 1.00 41.52 C ATOM 30 CE LYS A 2 -10.208 -17.331 13.649 1.00 32.50 C ATOM 31 NZ LYS A 2 -11.239 -17.923 14.545 1.00 73.43 N ATOM 0 H LYS A 2 -7.562 -22.532 13.197 1.00 51.21 H new ATOM 0 HA LYS A 2 -9.604 -21.699 11.235 1.00 31.12 H new ATOM 0 HB2 LYS A 2 -7.242 -20.014 12.156 1.00 72.13 H new ATOM 0 HB3 LYS A 2 -8.441 -19.563 10.960 1.00 72.13 H new ATOM 0 HG2 LYS A 2 -9.887 -20.240 13.314 1.00 72.21 H new ATOM 0 HG3 LYS A 2 -8.527 -19.266 13.837 1.00 72.21 H new ATOM 0 HD2 LYS A 2 -9.228 -17.731 11.780 1.00 41.52 H new ATOM 0 HD3 LYS A 2 -10.773 -18.537 11.964 1.00 41.52 H new ATOM 0 HE2 LYS A 2 -9.307 -17.116 14.224 1.00 32.50 H new ATOM 0 HE3 LYS A 2 -10.570 -16.381 13.257 1.00 32.50 H new ATOM 0 HZ1 LYS A 2 -11.447 -17.261 15.320 1.00 73.43 H new ATOM 0 HZ2 LYS A 2 -12.107 -18.105 14.002 1.00 73.43 H new ATOM 0 HZ3 LYS A 2 -10.884 -18.817 14.940 1.00 73.43 H new ATOM 45 N LYS A 3 -6.377 -22.378 11.013 1.00 62.32 N ATOM 46 CA LYS A 3 -5.349 -22.909 10.125 1.00 62.24 C ATOM 47 C LYS A 3 -5.143 -21.991 8.924 1.00 45.13 C ATOM 48 O LYS A 3 -5.836 -20.986 8.771 1.00 11.31 O ATOM 49 CB LYS A 3 -5.732 -24.312 9.648 1.00 1.41 C ATOM 50 CG LYS A 3 -4.628 -25.338 9.831 1.00 73.40 C ATOM 51 CD LYS A 3 -4.959 -26.644 9.127 1.00 72.24 C ATOM 52 CE LYS A 3 -3.796 -27.127 8.273 1.00 10.02 C ATOM 53 NZ LYS A 3 -4.263 -27.878 7.074 1.00 3.24 N ATOM 0 H LYS A 3 -6.059 -22.201 11.966 1.00 62.32 H new ATOM 0 HA LYS A 3 -4.415 -22.965 10.683 1.00 62.24 H new ATOM 0 HB2 LYS A 3 -6.617 -24.642 10.191 1.00 1.41 H new ATOM 0 HB3 LYS A 3 -6.003 -24.267 8.593 1.00 1.41 H new ATOM 0 HG2 LYS A 3 -3.692 -24.940 9.440 1.00 73.40 H new ATOM 0 HG3 LYS A 3 -4.476 -25.525 10.894 1.00 73.40 H new ATOM 0 HD2 LYS A 3 -5.209 -27.404 9.867 1.00 72.24 H new ATOM 0 HD3 LYS A 3 -5.840 -26.508 8.500 1.00 72.24 H new ATOM 0 HE2 LYS A 3 -3.198 -26.272 7.956 1.00 10.02 H new ATOM 0 HE3 LYS A 3 -3.147 -27.766 8.872 1.00 10.02 H new ATOM 0 HZ1 LYS A 3 -3.441 -28.190 6.518 1.00 3.24 H new ATOM 0 HZ2 LYS A 3 -4.812 -28.708 7.376 1.00 3.24 H new ATOM 0 HZ3 LYS A 3 -4.862 -27.261 6.489 1.00 3.24 H new ATOM 67 N LYS A 4 -4.185 -22.345 8.073 1.00 65.04 N ATOM 68 CA LYS A 4 -3.889 -21.555 6.883 1.00 4.15 C ATOM 69 C LYS A 4 -5.144 -21.341 6.044 1.00 21.44 C ATOM 70 O LYS A 4 -5.777 -22.300 5.604 1.00 74.24 O ATOM 71 CB LYS A 4 -2.812 -22.247 6.043 1.00 12.01 C ATOM 72 CG LYS A 4 -1.529 -22.525 6.807 1.00 75.53 C ATOM 73 CD LYS A 4 -0.335 -22.628 5.872 1.00 41.11 C ATOM 74 CE LYS A 4 0.943 -22.154 6.548 1.00 71.31 C ATOM 75 NZ LYS A 4 1.987 -23.217 6.565 1.00 11.43 N ATOM 0 H LYS A 4 -3.601 -23.173 8.185 1.00 65.04 H new ATOM 0 HA LYS A 4 -3.521 -20.581 7.206 1.00 4.15 H new ATOM 0 HB2 LYS A 4 -3.209 -23.188 5.662 1.00 12.01 H new ATOM 0 HB3 LYS A 4 -2.582 -21.625 5.178 1.00 12.01 H new ATOM 0 HG2 LYS A 4 -1.357 -21.730 7.532 1.00 75.53 H new ATOM 0 HG3 LYS A 4 -1.633 -23.453 7.370 1.00 75.53 H new ATOM 0 HD2 LYS A 4 -0.214 -23.661 5.546 1.00 41.11 H new ATOM 0 HD3 LYS A 4 -0.518 -22.031 4.978 1.00 41.11 H new ATOM 0 HE2 LYS A 4 1.326 -21.277 6.027 1.00 71.31 H new ATOM 0 HE3 LYS A 4 0.721 -21.846 7.570 1.00 71.31 H new ATOM 0 HZ1 LYS A 4 2.842 -22.856 7.034 1.00 11.43 H new ATOM 0 HZ2 LYS A 4 1.631 -24.045 7.084 1.00 11.43 H new ATOM 0 HZ3 LYS A 4 2.217 -23.493 5.589 1.00 11.43 H new ATOM 89 N ASP A 5 -5.497 -20.079 5.829 1.00 70.34 N ATOM 90 CA ASP A 5 -6.676 -19.740 5.040 1.00 73.42 C ATOM 91 C ASP A 5 -6.403 -18.537 4.144 1.00 44.05 C ATOM 92 O ASP A 5 -5.443 -17.795 4.355 1.00 20.44 O ATOM 93 CB ASP A 5 -7.863 -19.447 5.959 1.00 33.12 C ATOM 94 CG ASP A 5 -8.839 -20.606 6.032 1.00 11.02 C ATOM 95 OD1 ASP A 5 -8.408 -21.722 6.391 1.00 72.31 O ATOM 96 OD2 ASP A 5 -10.032 -20.396 5.731 1.00 34.42 O ATOM 0 H ASP A 5 -4.984 -19.274 6.189 1.00 70.34 H new ATOM 0 HA ASP A 5 -6.917 -20.594 4.407 1.00 73.42 H new ATOM 0 HB2 ASP A 5 -7.496 -19.221 6.960 1.00 33.12 H new ATOM 0 HB3 ASP A 5 -8.384 -18.559 5.602 1.00 33.12 H new ATOM 101 N LYS A 6 -7.252 -18.349 3.139 1.00 52.24 N ATOM 102 CA LYS A 6 -7.103 -17.236 2.209 1.00 41.03 C ATOM 103 C LYS A 6 -7.191 -15.900 2.939 1.00 14.03 C ATOM 104 O LYS A 6 -6.489 -14.948 2.598 1.00 12.14 O ATOM 105 CB LYS A 6 -8.177 -17.306 1.120 1.00 21.14 C ATOM 106 CG LYS A 6 -9.585 -17.468 1.666 1.00 71.04 C ATOM 107 CD LYS A 6 -10.459 -16.276 1.312 1.00 75.42 C ATOM 108 CE LYS A 6 -10.622 -16.132 -0.193 1.00 72.40 C ATOM 109 NZ LYS A 6 -11.063 -17.405 -0.829 1.00 2.51 N ATOM 0 H LYS A 6 -8.051 -18.954 2.948 1.00 52.24 H new ATOM 0 HA LYS A 6 -6.119 -17.313 1.746 1.00 41.03 H new ATOM 0 HB2 LYS A 6 -8.132 -16.399 0.518 1.00 21.14 H new ATOM 0 HB3 LYS A 6 -7.955 -18.141 0.456 1.00 21.14 H new ATOM 0 HG2 LYS A 6 -10.030 -18.379 1.265 1.00 71.04 H new ATOM 0 HG3 LYS A 6 -9.546 -17.583 2.749 1.00 71.04 H new ATOM 0 HD2 LYS A 6 -11.439 -16.391 1.776 1.00 75.42 H new ATOM 0 HD3 LYS A 6 -10.018 -15.366 1.720 1.00 75.42 H new ATOM 0 HE2 LYS A 6 -11.350 -15.349 -0.406 1.00 72.40 H new ATOM 0 HE3 LYS A 6 -9.676 -15.816 -0.632 1.00 72.40 H new ATOM 0 HZ1 LYS A 6 -11.389 -17.214 -1.798 1.00 2.51 H new ATOM 0 HZ2 LYS A 6 -10.267 -18.073 -0.857 1.00 2.51 H new ATOM 0 HZ3 LYS A 6 -11.842 -17.817 -0.277 1.00 2.51 H new ATOM 123 N TRP A 7 -8.056 -15.837 3.944 1.00 34.44 N ATOM 124 CA TRP A 7 -8.235 -14.619 4.725 1.00 51.24 C ATOM 125 C TRP A 7 -7.061 -14.401 5.673 1.00 22.24 C ATOM 126 O TRP A 7 -6.593 -13.277 5.849 1.00 72.11 O ATOM 127 CB TRP A 7 -9.542 -14.682 5.518 1.00 74.22 C ATOM 128 CG TRP A 7 -10.761 -14.761 4.649 1.00 41.33 C ATOM 129 CD1 TRP A 7 -11.767 -15.680 4.729 1.00 52.00 C ATOM 130 CD2 TRP A 7 -11.099 -13.885 3.567 1.00 32.15 C ATOM 131 NE1 TRP A 7 -12.710 -15.430 3.762 1.00 55.33 N ATOM 132 CE2 TRP A 7 -12.325 -14.334 3.037 1.00 53.33 C ATOM 133 CE3 TRP A 7 -10.488 -12.765 2.997 1.00 71.22 C ATOM 134 CZ2 TRP A 7 -12.948 -13.701 1.965 1.00 63.04 C ATOM 135 CZ3 TRP A 7 -11.107 -12.139 1.932 1.00 61.43 C ATOM 136 CH2 TRP A 7 -12.327 -12.607 1.425 1.00 61.33 C ATOM 0 H TRP A 7 -8.645 -16.616 4.238 1.00 34.44 H new ATOM 0 HA TRP A 7 -8.279 -13.778 4.033 1.00 51.24 H new ATOM 0 HB2 TRP A 7 -9.517 -15.550 6.177 1.00 74.22 H new ATOM 0 HB3 TRP A 7 -9.615 -13.800 6.155 1.00 74.22 H new ATOM 0 HD1 TRP A 7 -11.815 -16.485 5.447 1.00 52.00 H new ATOM 0 HE1 TRP A 7 -13.560 -15.973 3.609 1.00 55.33 H new ATOM 0 HE3 TRP A 7 -9.549 -12.395 3.382 1.00 71.22 H new ATOM 0 HZ2 TRP A 7 -13.888 -14.060 1.573 1.00 63.04 H new ATOM 0 HZ3 TRP A 7 -10.643 -11.274 1.482 1.00 61.43 H new ATOM 0 HH2 TRP A 7 -12.786 -12.095 0.592 1.00 61.33 H new ATOM 147 N ALA A 8 -6.590 -15.485 6.282 1.00 71.45 N ATOM 148 CA ALA A 8 -5.469 -15.413 7.210 1.00 1.25 C ATOM 149 C ALA A 8 -4.239 -14.809 6.541 1.00 52.03 C ATOM 150 O ALA A 8 -3.454 -14.108 7.179 1.00 55.50 O ATOM 151 CB ALA A 8 -5.148 -16.795 7.760 1.00 73.14 C ATOM 0 H ALA A 8 -6.968 -16.423 6.149 1.00 71.45 H new ATOM 0 HA ALA A 8 -5.756 -14.763 8.037 1.00 1.25 H new ATOM 0 HB1 ALA A 8 -4.309 -16.725 8.452 1.00 73.14 H new ATOM 0 HB2 ALA A 8 -6.019 -17.189 8.284 1.00 73.14 H new ATOM 0 HB3 ALA A 8 -4.887 -17.462 6.938 1.00 73.14 H new ATOM 157 N SER A 9 -4.077 -15.087 5.251 1.00 40.12 N ATOM 158 CA SER A 9 -2.940 -14.575 4.495 1.00 72.30 C ATOM 159 C SER A 9 -3.137 -13.103 4.148 1.00 51.31 C ATOM 160 O SER A 9 -2.174 -12.342 4.042 1.00 63.43 O ATOM 161 CB SER A 9 -2.741 -15.390 3.216 1.00 75.11 C ATOM 162 OG SER A 9 -2.145 -16.644 3.497 1.00 3.54 O ATOM 0 H SER A 9 -4.719 -15.664 4.708 1.00 40.12 H new ATOM 0 HA SER A 9 -2.050 -14.668 5.118 1.00 72.30 H new ATOM 0 HB2 SER A 9 -3.702 -15.543 2.725 1.00 75.11 H new ATOM 0 HB3 SER A 9 -2.113 -14.833 2.520 1.00 75.11 H new ATOM 0 HG SER A 9 -2.030 -17.146 2.663 1.00 3.54 H new ATOM 168 N LEU A 10 -4.392 -12.706 3.972 1.00 14.42 N ATOM 169 CA LEU A 10 -4.718 -11.323 3.637 1.00 75.45 C ATOM 170 C LEU A 10 -4.091 -10.358 4.637 1.00 22.33 C ATOM 171 O LEU A 10 -3.774 -9.218 4.298 1.00 41.04 O ATOM 172 CB LEU A 10 -6.236 -11.130 3.607 1.00 22.20 C ATOM 173 CG LEU A 10 -6.740 -9.897 2.856 1.00 74.02 C ATOM 174 CD1 LEU A 10 -8.204 -10.063 2.479 1.00 31.12 C ATOM 175 CD2 LEU A 10 -6.542 -8.643 3.696 1.00 73.32 C ATOM 0 H LEU A 10 -5.201 -13.321 4.055 1.00 14.42 H new ATOM 0 HA LEU A 10 -4.310 -11.108 2.649 1.00 75.45 H new ATOM 0 HB2 LEU A 10 -6.686 -12.015 3.156 1.00 22.20 H new ATOM 0 HB3 LEU A 10 -6.596 -11.078 4.634 1.00 22.20 H new ATOM 0 HG LEU A 10 -6.160 -9.791 1.939 1.00 74.02 H new ATOM 0 HD11 LEU A 10 -8.545 -9.176 1.945 1.00 31.12 H new ATOM 0 HD12 LEU A 10 -8.318 -10.938 1.839 1.00 31.12 H new ATOM 0 HD13 LEU A 10 -8.800 -10.194 3.382 1.00 31.12 H new ATOM 0 HD21 LEU A 10 -6.906 -7.775 3.146 1.00 73.32 H new ATOM 0 HD22 LEU A 10 -7.096 -8.739 4.630 1.00 73.32 H new ATOM 0 HD23 LEU A 10 -5.482 -8.515 3.915 1.00 73.32 H new ATOM 187 N TRP A 11 -3.913 -10.823 5.868 1.00 5.02 N ATOM 188 CA TRP A 11 -3.320 -10.001 6.917 1.00 2.31 C ATOM 189 C TRP A 11 -1.819 -9.841 6.701 1.00 35.32 C ATOM 190 O TRP A 11 -1.244 -8.804 7.025 1.00 3.30 O ATOM 191 CB TRP A 11 -3.587 -10.618 8.291 1.00 74.35 C ATOM 192 CG TRP A 11 -4.957 -11.214 8.416 1.00 33.31 C ATOM 193 CD1 TRP A 11 -5.291 -12.374 9.056 1.00 25.41 C ATOM 194 CD2 TRP A 11 -6.176 -10.681 7.888 1.00 34.14 C ATOM 195 NE1 TRP A 11 -6.643 -12.594 8.957 1.00 21.11 N ATOM 196 CE2 TRP A 11 -7.209 -11.569 8.246 1.00 30.14 C ATOM 197 CE3 TRP A 11 -6.496 -9.538 7.150 1.00 12.42 C ATOM 198 CZ2 TRP A 11 -8.537 -11.349 7.889 1.00 14.42 C ATOM 199 CZ3 TRP A 11 -7.814 -9.321 6.796 1.00 10.04 C ATOM 200 CH2 TRP A 11 -8.822 -10.222 7.166 1.00 2.23 C ATOM 0 H TRP A 11 -4.171 -11.764 6.165 1.00 5.02 H new ATOM 0 HA TRP A 11 -3.782 -9.014 6.874 1.00 2.31 H new ATOM 0 HB2 TRP A 11 -2.843 -11.390 8.486 1.00 74.35 H new ATOM 0 HB3 TRP A 11 -3.460 -9.853 9.057 1.00 74.35 H new ATOM 0 HD1 TRP A 11 -4.594 -13.023 9.565 1.00 25.41 H new ATOM 0 HE1 TRP A 11 -7.144 -13.391 9.349 1.00 21.11 H new ATOM 0 HE3 TRP A 11 -5.727 -8.837 6.862 1.00 12.42 H new ATOM 0 HZ2 TRP A 11 -9.315 -12.043 8.172 1.00 14.42 H new ATOM 0 HZ3 TRP A 11 -8.072 -8.442 6.224 1.00 10.04 H new ATOM 0 HH2 TRP A 11 -9.843 -10.023 6.875 1.00 2.23 H new ATOM 211 N ASN A 12 -1.191 -10.876 6.152 1.00 11.02 N ATOM 212 CA ASN A 12 0.243 -10.850 5.894 1.00 63.20 C ATOM 213 C ASN A 12 0.541 -10.211 4.541 1.00 33.40 C ATOM 214 O ASN A 12 1.637 -9.701 4.312 1.00 3.11 O ATOM 215 CB ASN A 12 0.817 -12.268 5.937 1.00 21.45 C ATOM 216 CG ASN A 12 0.143 -13.131 6.987 1.00 32.53 C ATOM 217 OD1 ASN A 12 -0.224 -14.277 6.723 1.00 24.32 O ATOM 218 ND2 ASN A 12 -0.023 -12.584 8.186 1.00 72.55 N ATOM 0 H ASN A 12 -1.653 -11.743 5.877 1.00 11.02 H new ATOM 0 HA ASN A 12 0.715 -10.250 6.672 1.00 63.20 H new ATOM 0 HB2 ASN A 12 0.702 -12.734 4.958 1.00 21.45 H new ATOM 0 HB3 ASN A 12 1.886 -12.219 6.142 1.00 21.45 H new ATOM 0 HD21 ASN A 12 -0.470 -13.117 8.932 1.00 72.55 H new ATOM 0 HD22 ASN A 12 0.296 -11.631 8.361 1.00 72.55 H new ATOM 225 N TRP A 13 -0.442 -10.244 3.649 1.00 74.43 N ATOM 226 CA TRP A 13 -0.286 -9.667 2.318 1.00 21.13 C ATOM 227 C TRP A 13 -0.652 -8.187 2.319 1.00 33.25 C ATOM 228 O TRP A 13 -0.019 -7.380 1.640 1.00 0.10 O ATOM 229 CB TRP A 13 -1.154 -10.419 1.309 1.00 74.52 C ATOM 230 CG TRP A 13 -1.218 -9.754 -0.033 1.00 22.13 C ATOM 231 CD1 TRP A 13 -0.184 -9.566 -0.905 1.00 24.24 C ATOM 232 CD2 TRP A 13 -2.377 -9.187 -0.654 1.00 4.10 C ATOM 233 NE1 TRP A 13 -0.629 -8.917 -2.031 1.00 3.45 N ATOM 234 CE2 TRP A 13 -1.971 -8.674 -1.902 1.00 4.03 C ATOM 235 CE3 TRP A 13 -3.716 -9.065 -0.279 1.00 74.13 C ATOM 236 CZ2 TRP A 13 -2.859 -8.048 -2.772 1.00 44.24 C ATOM 237 CZ3 TRP A 13 -4.596 -8.443 -1.145 1.00 54.22 C ATOM 238 CH2 TRP A 13 -4.165 -7.942 -2.380 1.00 72.01 C ATOM 0 H TRP A 13 -1.355 -10.664 3.822 1.00 74.43 H new ATOM 0 HA TRP A 13 0.761 -9.762 2.029 1.00 21.13 H new ATOM 0 HB2 TRP A 13 -0.764 -11.430 1.187 1.00 74.52 H new ATOM 0 HB3 TRP A 13 -2.164 -10.513 1.708 1.00 74.52 H new ATOM 0 HD1 TRP A 13 0.835 -9.881 -0.734 1.00 24.24 H new ATOM 0 HE1 TRP A 13 -0.054 -8.658 -2.833 1.00 3.45 H new ATOM 0 HE3 TRP A 13 -4.058 -9.450 0.670 1.00 74.13 H new ATOM 0 HZ2 TRP A 13 -2.528 -7.659 -3.724 1.00 44.24 H new ATOM 0 HZ3 TRP A 13 -5.634 -8.342 -0.864 1.00 54.22 H new ATOM 0 HH2 TRP A 13 -4.878 -7.463 -3.035 1.00 72.01 H new ATOM 249 N PHE A 14 -1.679 -7.838 3.087 1.00 40.30 N ATOM 250 CA PHE A 14 -2.131 -6.453 3.176 1.00 23.41 C ATOM 251 C PHE A 14 -1.247 -5.653 4.128 1.00 33.31 C ATOM 252 O PHE A 14 -1.150 -4.430 4.023 1.00 70.43 O ATOM 253 CB PHE A 14 -3.586 -6.398 3.645 1.00 61.42 C ATOM 254 CG PHE A 14 -4.101 -5.001 3.839 1.00 61.13 C ATOM 255 CD1 PHE A 14 -3.928 -4.345 5.047 1.00 34.51 C ATOM 256 CD2 PHE A 14 -4.758 -4.343 2.811 1.00 32.13 C ATOM 257 CE1 PHE A 14 -4.403 -3.060 5.227 1.00 5.25 C ATOM 258 CE2 PHE A 14 -5.234 -3.057 2.986 1.00 71.33 C ATOM 259 CZ PHE A 14 -5.055 -2.414 4.195 1.00 30.52 C ATOM 0 H PHE A 14 -2.214 -8.494 3.656 1.00 40.30 H new ATOM 0 HA PHE A 14 -2.060 -6.009 2.183 1.00 23.41 H new ATOM 0 HB2 PHE A 14 -4.214 -6.910 2.916 1.00 61.42 H new ATOM 0 HB3 PHE A 14 -3.678 -6.944 4.584 1.00 61.42 H new ATOM 0 HD1 PHE A 14 -3.416 -4.844 5.857 1.00 34.51 H new ATOM 0 HD2 PHE A 14 -4.900 -4.840 1.863 1.00 32.13 H new ATOM 0 HE1 PHE A 14 -4.264 -2.561 6.175 1.00 5.25 H new ATOM 0 HE2 PHE A 14 -5.746 -2.555 2.178 1.00 71.33 H new ATOM 0 HZ PHE A 14 -5.424 -1.408 4.333 1.00 30.52 H new ATOM 269 N ASP A 15 -0.604 -6.352 5.057 1.00 70.41 N ATOM 270 CA ASP A 15 0.273 -5.709 6.029 1.00 54.52 C ATOM 271 C ASP A 15 1.304 -4.828 5.330 1.00 13.42 C ATOM 272 O ASP A 15 1.686 -3.776 5.845 1.00 61.03 O ATOM 273 CB ASP A 15 0.979 -6.760 6.886 1.00 12.21 C ATOM 274 CG ASP A 15 2.165 -6.191 7.640 1.00 52.15 C ATOM 275 OD1 ASP A 15 1.971 -5.716 8.779 1.00 42.33 O ATOM 276 OD2 ASP A 15 3.286 -6.221 7.091 1.00 30.30 O ATOM 0 H ASP A 15 -0.674 -7.365 5.158 1.00 70.41 H new ATOM 0 HA ASP A 15 -0.340 -5.079 6.674 1.00 54.52 H new ATOM 0 HB2 ASP A 15 0.269 -7.182 7.597 1.00 12.21 H new ATOM 0 HB3 ASP A 15 1.316 -7.578 6.249 1.00 12.21 H new ATOM 281 N ILE A 16 1.749 -5.264 4.157 1.00 5.04 N ATOM 282 CA ILE A 16 2.735 -4.514 3.389 1.00 64.12 C ATOM 283 C ILE A 16 2.064 -3.479 2.493 1.00 2.12 C ATOM 284 O ILE A 16 2.691 -2.508 2.068 1.00 42.14 O ATOM 285 CB ILE A 16 3.597 -5.447 2.518 1.00 22.31 C ATOM 286 CG1 ILE A 16 2.710 -6.279 1.589 1.00 4.54 C ATOM 287 CG2 ILE A 16 4.451 -6.352 3.394 1.00 30.11 C ATOM 288 CD1 ILE A 16 3.193 -6.306 0.156 1.00 30.32 C ATOM 0 H ILE A 16 1.443 -6.132 3.718 1.00 5.04 H new ATOM 0 HA ILE A 16 3.376 -4.006 4.110 1.00 64.12 H new ATOM 0 HB ILE A 16 4.260 -4.836 1.905 1.00 22.31 H new ATOM 0 HG12 ILE A 16 2.660 -7.300 1.966 1.00 4.54 H new ATOM 0 HG13 ILE A 16 1.696 -5.880 1.615 1.00 4.54 H new ATOM 0 HG21 ILE A 16 5.054 -7.005 2.763 1.00 30.11 H new ATOM 0 HG22 ILE A 16 5.106 -5.743 4.017 1.00 30.11 H new ATOM 0 HG23 ILE A 16 3.805 -6.957 4.030 1.00 30.11 H new ATOM 0 HD11 ILE A 16 2.516 -6.914 -0.445 1.00 30.32 H new ATOM 0 HD12 ILE A 16 3.216 -5.290 -0.239 1.00 30.32 H new ATOM 0 HD13 ILE A 16 4.195 -6.733 0.118 1.00 30.32 H new ATOM 300 N THR A 17 0.782 -3.690 2.212 1.00 52.41 N ATOM 301 CA THR A 17 0.024 -2.775 1.369 1.00 71.25 C ATOM 302 C THR A 17 -0.542 -1.618 2.182 1.00 13.54 C ATOM 303 O THR A 17 -0.929 -0.589 1.630 1.00 51.41 O ATOM 304 CB THR A 17 -1.133 -3.499 0.654 1.00 55.25 C ATOM 305 OG1 THR A 17 -2.174 -3.803 1.589 1.00 22.40 O ATOM 306 CG2 THR A 17 -0.645 -4.779 -0.006 1.00 73.23 C ATOM 0 H THR A 17 0.247 -4.487 2.556 1.00 52.41 H new ATOM 0 HA THR A 17 0.717 -2.386 0.623 1.00 71.25 H new ATOM 0 HB THR A 17 -1.523 -2.837 -0.119 1.00 55.25 H new ATOM 0 HG1 THR A 17 -1.790 -3.901 2.485 1.00 22.40 H new ATOM 0 HG21 THR A 17 -1.479 -5.272 -0.504 1.00 73.23 H new ATOM 0 HG22 THR A 17 0.125 -4.540 -0.739 1.00 73.23 H new ATOM 0 HG23 THR A 17 -0.230 -5.444 0.752 1.00 73.23 H new ATOM 314 N ASN A 18 -0.586 -1.792 3.499 1.00 32.01 N ATOM 315 CA ASN A 18 -1.105 -0.760 4.390 1.00 31.20 C ATOM 316 C ASN A 18 -0.430 0.581 4.119 1.00 30.13 C ATOM 317 O ASN A 18 -1.097 1.579 3.844 1.00 14.22 O ATOM 318 CB ASN A 18 -0.895 -1.165 5.850 1.00 23.11 C ATOM 319 CG ASN A 18 -2.014 -0.682 6.752 1.00 74.35 C ATOM 320 OD1 ASN A 18 -2.744 0.249 6.409 1.00 22.22 O ATOM 321 ND2 ASN A 18 -2.156 -1.316 7.910 1.00 0.42 N ATOM 0 H ASN A 18 -0.269 -2.638 3.973 1.00 32.01 H new ATOM 0 HA ASN A 18 -2.173 -0.654 4.200 1.00 31.20 H new ATOM 0 HB2 ASN A 18 -0.822 -2.251 5.916 1.00 23.11 H new ATOM 0 HB3 ASN A 18 0.053 -0.760 6.204 1.00 23.11 H new ATOM 0 HD21 ASN A 18 -2.893 -1.037 8.557 1.00 0.42 H new ATOM 0 HD22 ASN A 18 -1.528 -2.082 8.152 1.00 0.42 H new ATOM 328 N TRP A 19 0.896 0.597 4.200 1.00 74.24 N ATOM 329 CA TRP A 19 1.660 1.816 3.964 1.00 63.52 C ATOM 330 C TRP A 19 1.880 2.039 2.472 1.00 43.54 C ATOM 331 O TRP A 19 2.010 3.177 2.016 1.00 23.14 O ATOM 332 CB TRP A 19 3.007 1.744 4.685 1.00 64.03 C ATOM 333 CG TRP A 19 4.020 0.902 3.970 1.00 43.24 C ATOM 334 CD1 TRP A 19 3.910 -0.421 3.655 1.00 63.43 C ATOM 335 CD2 TRP A 19 5.299 1.327 3.483 1.00 13.53 C ATOM 336 NE1 TRP A 19 5.042 -0.845 3.001 1.00 4.14 N ATOM 337 CE2 TRP A 19 5.908 0.209 2.883 1.00 44.14 C ATOM 338 CE3 TRP A 19 5.985 2.545 3.494 1.00 31.14 C ATOM 339 CZ2 TRP A 19 7.172 0.273 2.302 1.00 5.40 C ATOM 340 CZ3 TRP A 19 7.240 2.607 2.917 1.00 75.31 C ATOM 341 CH2 TRP A 19 7.822 1.478 2.327 1.00 72.12 C ATOM 0 H TRP A 19 1.463 -0.220 4.427 1.00 74.24 H new ATOM 0 HA TRP A 19 1.089 2.657 4.358 1.00 63.52 H new ATOM 0 HB2 TRP A 19 3.402 2.753 4.803 1.00 64.03 H new ATOM 0 HB3 TRP A 19 2.854 1.343 5.687 1.00 64.03 H new ATOM 0 HD1 TRP A 19 3.058 -1.044 3.886 1.00 63.43 H new ATOM 0 HE1 TRP A 19 5.210 -1.791 2.659 1.00 4.14 H new ATOM 0 HE3 TRP A 19 5.543 3.421 3.945 1.00 31.14 H new ATOM 0 HZ2 TRP A 19 7.623 -0.597 1.848 1.00 5.40 H new ATOM 0 HZ3 TRP A 19 7.781 3.542 2.921 1.00 75.31 H new ATOM 0 HH2 TRP A 19 8.803 1.559 1.883 1.00 72.12 H new ATOM 352 N LEU A 20 1.921 0.949 1.713 1.00 11.03 N ATOM 353 CA LEU A 20 2.125 1.027 0.271 1.00 5.12 C ATOM 354 C LEU A 20 1.068 1.912 -0.381 1.00 72.43 C ATOM 355 O LEU A 20 1.290 2.471 -1.455 1.00 55.52 O ATOM 356 CB LEU A 20 2.086 -0.372 -0.346 1.00 4.13 C ATOM 357 CG LEU A 20 2.669 -0.502 -1.754 1.00 12.05 C ATOM 358 CD1 LEU A 20 4.159 -0.197 -1.744 1.00 64.22 C ATOM 359 CD2 LEU A 20 2.410 -1.893 -2.312 1.00 23.45 C ATOM 0 H LEU A 20 1.816 0.000 2.073 1.00 11.03 H new ATOM 0 HA LEU A 20 3.105 1.470 0.091 1.00 5.12 H new ATOM 0 HB2 LEU A 20 2.625 -1.053 0.313 1.00 4.13 H new ATOM 0 HB3 LEU A 20 1.049 -0.707 -0.372 1.00 4.13 H new ATOM 0 HG LEU A 20 2.175 0.224 -2.400 1.00 12.05 H new ATOM 0 HD11 LEU A 20 4.557 -0.294 -2.754 1.00 64.22 H new ATOM 0 HD12 LEU A 20 4.320 0.820 -1.387 1.00 64.22 H new ATOM 0 HD13 LEU A 20 4.669 -0.898 -1.084 1.00 64.22 H new ATOM 0 HD21 LEU A 20 2.832 -1.967 -3.314 1.00 23.45 H new ATOM 0 HD22 LEU A 20 2.876 -2.637 -1.666 1.00 23.45 H new ATOM 0 HD23 LEU A 20 1.336 -2.073 -2.356 1.00 23.45 H new ATOM 371 N TRP A 21 -0.080 2.035 0.275 1.00 21.14 N ATOM 372 CA TRP A 21 -1.171 2.854 -0.240 1.00 51.30 C ATOM 373 C TRP A 21 -0.733 4.306 -0.400 1.00 75.34 C ATOM 374 O TRP A 21 -1.086 4.965 -1.377 1.00 41.55 O ATOM 375 CB TRP A 21 -2.381 2.772 0.691 1.00 12.35 C ATOM 376 CG TRP A 21 -3.577 3.515 0.178 1.00 40.22 C ATOM 377 CD1 TRP A 21 -4.673 2.980 -0.437 1.00 44.33 C ATOM 378 CD2 TRP A 21 -3.796 4.929 0.233 1.00 12.13 C ATOM 379 NE1 TRP A 21 -5.560 3.976 -0.768 1.00 30.40 N ATOM 380 CE2 TRP A 21 -5.046 5.181 -0.367 1.00 11.10 C ATOM 381 CE3 TRP A 21 -3.061 6.007 0.732 1.00 23.41 C ATOM 382 CZ2 TRP A 21 -5.572 6.465 -0.480 1.00 54.13 C ATOM 383 CZ3 TRP A 21 -3.584 7.280 0.619 1.00 51.53 C ATOM 384 CH2 TRP A 21 -4.830 7.502 0.017 1.00 24.41 C ATOM 0 H TRP A 21 -0.280 1.578 1.165 1.00 21.14 H new ATOM 0 HA TRP A 21 -1.450 2.469 -1.221 1.00 51.30 H new ATOM 0 HB2 TRP A 21 -2.648 1.725 0.837 1.00 12.35 H new ATOM 0 HB3 TRP A 21 -2.106 3.170 1.668 1.00 12.35 H new ATOM 0 HD1 TRP A 21 -4.821 1.928 -0.634 1.00 44.33 H new ATOM 0 HE1 TRP A 21 -6.456 3.840 -1.236 1.00 30.40 H new ATOM 0 HE3 TRP A 21 -2.100 5.848 1.198 1.00 23.41 H new ATOM 0 HZ2 TRP A 21 -6.532 6.637 -0.944 1.00 54.13 H new ATOM 0 HZ3 TRP A 21 -3.023 8.120 1.001 1.00 51.53 H new ATOM 0 HH2 TRP A 21 -5.212 8.510 -0.056 1.00 24.41 H new ATOM 395 N TYR A 22 0.036 4.796 0.565 1.00 40.11 N ATOM 396 CA TYR A 22 0.521 6.172 0.531 1.00 74.22 C ATOM 397 C TYR A 22 1.529 6.367 -0.597 1.00 34.40 C ATOM 398 O TYR A 22 1.542 7.404 -1.260 1.00 33.11 O ATOM 399 CB TYR A 22 1.159 6.543 1.871 1.00 60.32 C ATOM 400 CG TYR A 22 0.659 7.852 2.438 1.00 41.35 C ATOM 401 CD1 TYR A 22 0.440 8.950 1.614 1.00 21.40 C ATOM 402 CD2 TYR A 22 0.408 7.993 3.797 1.00 54.34 C ATOM 403 CE1 TYR A 22 -0.016 10.148 2.127 1.00 44.14 C ATOM 404 CE2 TYR A 22 -0.050 9.187 4.319 1.00 43.53 C ATOM 405 CZ TYR A 22 -0.259 10.262 3.480 1.00 53.41 C ATOM 406 OH TYR A 22 -0.713 11.454 3.995 1.00 12.14 O ATOM 0 H TYR A 22 0.337 4.262 1.380 1.00 40.11 H new ATOM 0 HA TYR A 22 -0.331 6.826 0.348 1.00 74.22 H new ATOM 0 HB2 TYR A 22 0.963 5.747 2.590 1.00 60.32 H new ATOM 0 HB3 TYR A 22 2.240 6.600 1.745 1.00 60.32 H new ATOM 0 HD1 TYR A 22 0.630 8.864 0.554 1.00 21.40 H new ATOM 0 HD2 TYR A 22 0.574 7.154 4.457 1.00 54.34 H new ATOM 0 HE1 TYR A 22 -0.181 10.991 1.473 1.00 44.14 H new ATOM 0 HE2 TYR A 22 -0.243 9.278 5.378 1.00 43.53 H new ATOM 0 HH TYR A 22 -0.835 11.367 4.963 1.00 12.14 H new ATOM 416 N ILE A 23 2.372 5.362 -0.807 1.00 61.45 N ATOM 417 CA ILE A 23 3.383 5.422 -1.856 1.00 22.43 C ATOM 418 C ILE A 23 2.765 5.805 -3.196 1.00 21.11 C ATOM 419 O ILE A 23 3.216 6.741 -3.856 1.00 35.42 O ATOM 420 CB ILE A 23 4.117 4.075 -2.008 1.00 54.01 C ATOM 421 CG1 ILE A 23 5.193 3.932 -0.931 1.00 4.21 C ATOM 422 CG2 ILE A 23 4.729 3.960 -3.396 1.00 20.35 C ATOM 423 CD1 ILE A 23 4.636 3.824 0.471 1.00 12.23 C ATOM 0 H ILE A 23 2.375 4.497 -0.266 1.00 61.45 H new ATOM 0 HA ILE A 23 4.100 6.187 -1.559 1.00 22.43 H new ATOM 0 HB ILE A 23 3.395 3.268 -1.883 1.00 54.01 H new ATOM 0 HG12 ILE A 23 5.793 3.047 -1.144 1.00 4.21 H new ATOM 0 HG13 ILE A 23 5.862 4.791 -0.982 1.00 4.21 H new ATOM 0 HG21 ILE A 23 5.244 3.004 -3.489 1.00 20.35 H new ATOM 0 HG22 ILE A 23 3.942 4.022 -4.147 1.00 20.35 H new ATOM 0 HG23 ILE A 23 5.441 4.771 -3.548 1.00 20.35 H new ATOM 0 HD11 ILE A 23 5.456 3.725 1.182 1.00 12.23 H new ATOM 0 HD12 ILE A 23 4.060 4.720 0.704 1.00 12.23 H new ATOM 0 HD13 ILE A 23 3.989 2.949 0.539 1.00 12.23 H new ATOM 435 N LYS A 24 1.727 5.076 -3.592 1.00 33.04 N ATOM 436 CA LYS A 24 1.042 5.339 -4.851 1.00 52.15 C ATOM 437 C LYS A 24 0.611 6.800 -4.941 1.00 74.40 C ATOM 438 O LYS A 24 0.564 7.379 -6.027 1.00 74.42 O ATOM 439 CB LYS A 24 -0.178 4.427 -4.993 1.00 53.23 C ATOM 440 CG LYS A 24 0.084 3.185 -5.827 1.00 24.31 C ATOM 441 CD LYS A 24 1.005 2.214 -5.106 1.00 12.55 C ATOM 442 CE LYS A 24 0.218 1.133 -4.381 1.00 51.03 C ATOM 443 NZ LYS A 24 0.515 -0.224 -4.920 1.00 4.13 N ATOM 0 H LYS A 24 1.342 4.297 -3.058 1.00 33.04 H new ATOM 0 HA LYS A 24 1.738 5.133 -5.664 1.00 52.15 H new ATOM 0 HB2 LYS A 24 -0.512 4.124 -4.001 1.00 53.23 H new ATOM 0 HB3 LYS A 24 -0.993 4.992 -5.445 1.00 53.23 H new ATOM 0 HG2 LYS A 24 -0.861 2.692 -6.054 1.00 24.31 H new ATOM 0 HG3 LYS A 24 0.530 3.472 -6.779 1.00 24.31 H new ATOM 0 HD2 LYS A 24 1.683 1.752 -5.824 1.00 12.55 H new ATOM 0 HD3 LYS A 24 1.621 2.759 -4.391 1.00 12.55 H new ATOM 0 HE2 LYS A 24 0.456 1.162 -3.318 1.00 51.03 H new ATOM 0 HE3 LYS A 24 -0.849 1.336 -4.475 1.00 51.03 H new ATOM 0 HZ1 LYS A 24 -0.040 -0.933 -4.400 1.00 4.13 H new ATOM 0 HZ2 LYS A 24 0.264 -0.259 -5.929 1.00 4.13 H new ATOM 0 HZ3 LYS A 24 1.529 -0.428 -4.808 1.00 4.13 H new ATOM 457 N LEU A 25 0.299 7.392 -3.793 1.00 32.54 N ATOM 458 CA LEU A 25 -0.127 8.786 -3.741 1.00 63.23 C ATOM 459 C LEU A 25 1.069 9.725 -3.866 1.00 31.52 C ATOM 460 O LEU A 25 0.945 10.841 -4.371 1.00 40.02 O ATOM 461 CB LEU A 25 -0.873 9.064 -2.436 1.00 33.12 C ATOM 462 CG LEU A 25 -2.392 8.896 -2.483 1.00 55.12 C ATOM 463 CD1 LEU A 25 -3.020 9.961 -3.371 1.00 25.10 C ATOM 464 CD2 LEU A 25 -2.761 7.505 -2.975 1.00 21.43 C ATOM 0 H LEU A 25 0.333 6.928 -2.885 1.00 32.54 H new ATOM 0 HA LEU A 25 -0.798 8.967 -4.581 1.00 63.23 H new ATOM 0 HB2 LEU A 25 -0.478 8.401 -1.666 1.00 33.12 H new ATOM 0 HB3 LEU A 25 -0.650 10.084 -2.123 1.00 33.12 H new ATOM 0 HG LEU A 25 -2.782 9.017 -1.472 1.00 55.12 H new ATOM 0 HD11 LEU A 25 -4.101 9.826 -3.392 1.00 25.10 H new ATOM 0 HD12 LEU A 25 -2.786 10.949 -2.975 1.00 25.10 H new ATOM 0 HD13 LEU A 25 -2.623 9.872 -4.382 1.00 25.10 H new ATOM 0 HD21 LEU A 25 -3.846 7.404 -3.002 1.00 21.43 H new ATOM 0 HD22 LEU A 25 -2.358 7.354 -3.976 1.00 21.43 H new ATOM 0 HD23 LEU A 25 -2.344 6.758 -2.300 1.00 21.43 H new ATOM 476 N PHE A 26 2.227 9.265 -3.404 1.00 60.42 N ATOM 477 CA PHE A 26 3.446 10.063 -3.466 1.00 0.14 C ATOM 478 C PHE A 26 3.944 10.186 -4.902 1.00 43.22 C ATOM 479 O PHE A 26 4.526 11.202 -5.284 1.00 41.11 O ATOM 480 CB PHE A 26 4.534 9.440 -2.588 1.00 33.30 C ATOM 481 CG PHE A 26 5.887 10.064 -2.777 1.00 12.33 C ATOM 482 CD1 PHE A 26 6.029 11.442 -2.820 1.00 42.04 C ATOM 483 CD2 PHE A 26 7.016 9.273 -2.910 1.00 23.40 C ATOM 484 CE1 PHE A 26 7.273 12.018 -2.994 1.00 43.12 C ATOM 485 CE2 PHE A 26 8.263 9.844 -3.085 1.00 3.25 C ATOM 486 CZ PHE A 26 8.392 11.218 -3.126 1.00 52.32 C ATOM 0 H PHE A 26 2.347 8.344 -2.983 1.00 60.42 H new ATOM 0 HA PHE A 26 3.216 11.061 -3.094 1.00 0.14 H new ATOM 0 HB2 PHE A 26 4.243 9.533 -1.542 1.00 33.30 H new ATOM 0 HB3 PHE A 26 4.600 8.374 -2.807 1.00 33.30 H new ATOM 0 HD1 PHE A 26 5.158 12.072 -2.716 1.00 42.04 H new ATOM 0 HD2 PHE A 26 6.921 8.198 -2.877 1.00 23.40 H new ATOM 0 HE1 PHE A 26 7.371 13.093 -3.027 1.00 43.12 H new ATOM 0 HE2 PHE A 26 9.135 9.216 -3.190 1.00 3.25 H new ATOM 0 HZ PHE A 26 9.365 11.667 -3.261 1.00 52.32 H new ATOM 496 N ILE A 27 3.713 9.144 -5.694 1.00 11.42 N ATOM 497 CA ILE A 27 4.137 9.135 -7.088 1.00 14.14 C ATOM 498 C ILE A 27 3.432 10.228 -7.884 1.00 3.32 C ATOM 499 O ILE A 27 3.982 10.761 -8.848 1.00 14.31 O ATOM 500 CB ILE A 27 3.862 7.773 -7.752 1.00 15.35 C ATOM 501 CG1 ILE A 27 4.516 6.648 -6.947 1.00 44.25 C ATOM 502 CG2 ILE A 27 4.368 7.771 -9.186 1.00 72.40 C ATOM 503 CD1 ILE A 27 4.120 5.264 -7.412 1.00 0.41 C ATOM 0 H ILE A 27 3.234 8.295 -5.393 1.00 11.42 H new ATOM 0 HA ILE A 27 5.211 9.321 -7.092 1.00 14.14 H new ATOM 0 HB ILE A 27 2.785 7.603 -7.768 1.00 15.35 H new ATOM 0 HG12 ILE A 27 5.599 6.748 -7.012 1.00 44.25 H new ATOM 0 HG13 ILE A 27 4.248 6.760 -5.897 1.00 44.25 H new ATOM 0 HG21 ILE A 27 4.166 6.802 -9.642 1.00 72.40 H new ATOM 0 HG22 ILE A 27 3.859 8.551 -9.752 1.00 72.40 H new ATOM 0 HG23 ILE A 27 5.442 7.959 -9.193 1.00 72.40 H new ATOM 0 HD11 ILE A 27 4.621 4.516 -6.797 1.00 0.41 H new ATOM 0 HD12 ILE A 27 3.040 5.145 -7.321 1.00 0.41 H new ATOM 0 HD13 ILE A 27 4.413 5.132 -8.454 1.00 0.41 H new ATOM 515 N MET A 28 2.212 10.558 -7.474 1.00 31.52 N ATOM 516 CA MET A 28 1.432 11.590 -8.147 1.00 12.30 C ATOM 517 C MET A 28 1.771 12.973 -7.599 1.00 65.25 C ATOM 518 O MET A 28 2.114 13.883 -8.354 1.00 54.23 O ATOM 519 CB MET A 28 -0.065 11.317 -7.984 1.00 24.21 C ATOM 520 CG MET A 28 -0.494 9.956 -8.506 1.00 22.34 C ATOM 521 SD MET A 28 -2.249 9.891 -8.914 1.00 22.52 S ATOM 522 CE MET A 28 -2.976 9.830 -7.278 1.00 42.03 C ATOM 0 H MET A 28 1.742 10.126 -6.679 1.00 31.52 H new ATOM 0 HA MET A 28 1.685 11.567 -9.207 1.00 12.30 H new ATOM 0 HB2 MET A 28 -0.327 11.391 -6.929 1.00 24.21 H new ATOM 0 HB3 MET A 28 -0.626 12.091 -8.507 1.00 24.21 H new ATOM 0 HG2 MET A 28 0.091 9.710 -9.393 1.00 22.34 H new ATOM 0 HG3 MET A 28 -0.271 9.197 -7.757 1.00 22.34 H new ATOM 0 HE1 MET A 28 -4.062 9.787 -7.364 1.00 42.03 H new ATOM 0 HE2 MET A 28 -2.618 8.944 -6.753 1.00 42.03 H new ATOM 0 HE3 MET A 28 -2.691 10.722 -6.720 1.00 42.03 H new ATOM 532 N ILE A 29 1.674 13.122 -6.283 1.00 21.11 N ATOM 533 CA ILE A 29 1.972 14.393 -5.634 1.00 45.22 C ATOM 534 C ILE A 29 3.337 14.922 -6.061 1.00 63.33 C ATOM 535 O ILE A 29 3.486 16.100 -6.386 1.00 71.35 O ATOM 536 CB ILE A 29 1.941 14.264 -4.100 1.00 43.22 C ATOM 537 CG1 ILE A 29 0.560 13.799 -3.633 1.00 51.55 C ATOM 538 CG2 ILE A 29 2.308 15.590 -3.450 1.00 62.31 C ATOM 539 CD1 ILE A 29 0.600 12.933 -2.394 1.00 45.30 C ATOM 0 H ILE A 29 1.391 12.378 -5.645 1.00 21.11 H new ATOM 0 HA ILE A 29 1.199 15.095 -5.947 1.00 45.22 H new ATOM 0 HB ILE A 29 2.676 13.518 -3.798 1.00 43.22 H new ATOM 0 HG12 ILE A 29 -0.061 14.673 -3.435 1.00 51.55 H new ATOM 0 HG13 ILE A 29 0.081 13.243 -4.439 1.00 51.55 H new ATOM 0 HG21 ILE A 29 2.282 15.483 -2.366 1.00 62.31 H new ATOM 0 HG22 ILE A 29 3.311 15.883 -3.762 1.00 62.31 H new ATOM 0 HG23 ILE A 29 1.595 16.355 -3.757 1.00 62.31 H new ATOM 0 HD11 ILE A 29 -0.414 12.641 -2.121 1.00 45.30 H new ATOM 0 HD12 ILE A 29 1.194 12.041 -2.593 1.00 45.30 H new ATOM 0 HD13 ILE A 29 1.049 13.492 -1.573 1.00 45.30 H new ATOM 551 N VAL A 30 4.333 14.041 -6.059 1.00 43.23 N ATOM 552 CA VAL A 30 5.687 14.417 -6.449 1.00 22.12 C ATOM 553 C VAL A 30 5.717 14.965 -7.872 1.00 64.40 C ATOM 554 O VAL A 30 6.554 15.801 -8.208 1.00 65.42 O ATOM 555 CB VAL A 30 6.652 13.221 -6.351 1.00 62.14 C ATOM 556 CG1 VAL A 30 6.304 12.166 -7.390 1.00 13.11 C ATOM 557 CG2 VAL A 30 8.092 13.684 -6.512 1.00 23.04 C ATOM 0 H VAL A 30 4.228 13.062 -5.792 1.00 43.23 H new ATOM 0 HA VAL A 30 6.012 15.194 -5.757 1.00 22.12 H new ATOM 0 HB VAL A 30 6.546 12.772 -5.363 1.00 62.14 H new ATOM 0 HG11 VAL A 30 6.997 11.329 -7.305 1.00 13.11 H new ATOM 0 HG12 VAL A 30 5.286 11.813 -7.223 1.00 13.11 H new ATOM 0 HG13 VAL A 30 6.379 12.599 -8.387 1.00 13.11 H new ATOM 0 HG21 VAL A 30 8.760 12.826 -6.440 1.00 23.04 H new ATOM 0 HG22 VAL A 30 8.215 14.159 -7.485 1.00 23.04 H new ATOM 0 HG23 VAL A 30 8.334 14.399 -5.726 1.00 23.04 H new ATOM 567 N GLY A 31 4.797 14.488 -8.703 1.00 74.34 N ATOM 568 CA GLY A 31 4.734 14.941 -10.081 1.00 33.20 C ATOM 569 C GLY A 31 4.195 16.352 -10.203 1.00 1.44 C ATOM 570 O GLY A 31 4.424 17.029 -11.205 1.00 63.53 O ATOM 0 H GLY A 31 4.093 13.795 -8.447 1.00 74.34 H new ATOM 0 HA2 GLY A 31 5.730 14.897 -10.521 1.00 33.20 H new ATOM 0 HA3 GLY A 31 4.102 14.263 -10.655 1.00 33.20 H new ATOM 574 N LYS A 32 3.474 16.799 -9.179 1.00 61.33 N ATOM 575 CA LYS A 32 2.899 18.139 -9.176 1.00 12.44 C ATOM 576 C LYS A 32 3.962 19.188 -9.482 1.00 52.12 C ATOM 577 O LYS A 32 3.760 20.064 -10.324 1.00 40.42 O ATOM 578 CB LYS A 32 2.252 18.434 -7.820 1.00 21.22 C ATOM 579 CG LYS A 32 1.032 17.578 -7.529 1.00 51.05 C ATOM 580 CD LYS A 32 -0.246 18.401 -7.553 1.00 60.12 C ATOM 581 CE LYS A 32 -0.287 19.399 -6.407 1.00 33.12 C ATOM 582 NZ LYS A 32 -0.427 20.799 -6.895 1.00 5.13 N ATOM 0 H LYS A 32 3.274 16.253 -8.341 1.00 61.33 H new ATOM 0 HA LYS A 32 2.137 18.183 -9.954 1.00 12.44 H new ATOM 0 HB2 LYS A 32 2.990 18.279 -7.033 1.00 21.22 H new ATOM 0 HB3 LYS A 32 1.965 19.485 -7.785 1.00 21.22 H new ATOM 0 HG2 LYS A 32 0.964 16.777 -8.266 1.00 51.05 H new ATOM 0 HG3 LYS A 32 1.143 17.105 -6.553 1.00 51.05 H new ATOM 0 HD2 LYS A 32 -0.320 18.932 -8.502 1.00 60.12 H new ATOM 0 HD3 LYS A 32 -1.109 17.738 -7.490 1.00 60.12 H new ATOM 0 HE2 LYS A 32 -1.121 19.160 -5.747 1.00 33.12 H new ATOM 0 HE3 LYS A 32 0.624 19.310 -5.815 1.00 33.12 H new ATOM 0 HZ1 LYS A 32 -0.451 21.449 -6.083 1.00 5.13 H new ATOM 0 HZ2 LYS A 32 0.381 21.037 -7.505 1.00 5.13 H new ATOM 0 HZ3 LYS A 32 -1.309 20.891 -7.438 1.00 5.13 H new ATOM 596 N LYS A 33 5.096 19.093 -8.796 1.00 42.21 N ATOM 597 CA LYS A 33 6.193 20.033 -8.996 1.00 62.24 C ATOM 598 C LYS A 33 7.267 19.430 -9.898 1.00 0.03 C ATOM 599 O LYS A 33 8.459 19.662 -9.698 1.00 63.25 O ATOM 600 CB LYS A 33 6.805 20.430 -7.651 1.00 62.14 C ATOM 601 CG LYS A 33 7.183 21.898 -7.564 1.00 53.23 C ATOM 602 CD LYS A 33 8.677 22.078 -7.355 1.00 74.04 C ATOM 603 CE LYS A 33 9.401 22.299 -8.675 1.00 3.20 C ATOM 604 NZ LYS A 33 10.256 23.518 -8.640 1.00 55.22 N ATOM 0 H LYS A 33 5.280 18.374 -8.096 1.00 42.21 H new ATOM 0 HA LYS A 33 5.792 20.923 -9.481 1.00 62.24 H new ATOM 0 HB2 LYS A 33 6.096 20.198 -6.856 1.00 62.14 H new ATOM 0 HB3 LYS A 33 7.693 19.824 -7.472 1.00 62.14 H new ATOM 0 HG2 LYS A 33 6.879 22.408 -8.478 1.00 53.23 H new ATOM 0 HG3 LYS A 33 6.641 22.366 -6.742 1.00 53.23 H new ATOM 0 HD2 LYS A 33 8.854 22.927 -6.695 1.00 74.04 H new ATOM 0 HD3 LYS A 33 9.085 21.198 -6.858 1.00 74.04 H new ATOM 0 HE2 LYS A 33 10.018 21.429 -8.901 1.00 3.20 H new ATOM 0 HE3 LYS A 33 8.671 22.390 -9.479 1.00 3.20 H new ATOM 0 HZ1 LYS A 33 10.732 23.634 -9.557 1.00 55.22 H new ATOM 0 HZ2 LYS A 33 9.664 24.352 -8.449 1.00 55.22 H new ATOM 0 HZ3 LYS A 33 10.969 23.420 -7.889 1.00 55.22 H new ATOM 618 N LYS A 34 6.836 18.658 -10.889 1.00 1.23 N ATOM 619 CA LYS A 34 7.759 18.024 -11.823 1.00 4.04 C ATOM 620 C LYS A 34 7.186 18.019 -13.236 1.00 20.25 C ATOM 621 O LYS A 34 7.468 17.120 -14.028 1.00 73.44 O ATOM 622 CB LYS A 34 8.062 16.591 -11.378 1.00 41.42 C ATOM 623 CG LYS A 34 9.531 16.219 -11.485 1.00 43.42 C ATOM 624 CD LYS A 34 10.198 16.182 -10.120 1.00 53.22 C ATOM 625 CE LYS A 34 11.683 15.877 -10.233 1.00 70.41 C ATOM 626 NZ LYS A 34 11.951 14.412 -10.221 1.00 21.10 N ATOM 0 H LYS A 34 5.852 18.456 -11.067 1.00 1.23 H new ATOM 0 HA LYS A 34 8.684 18.600 -11.828 1.00 4.04 H new ATOM 0 HB2 LYS A 34 7.738 16.464 -10.345 1.00 41.42 H new ATOM 0 HB3 LYS A 34 7.476 15.900 -11.983 1.00 41.42 H new ATOM 0 HG2 LYS A 34 9.626 15.245 -11.964 1.00 43.42 H new ATOM 0 HG3 LYS A 34 10.044 16.939 -12.122 1.00 43.42 H new ATOM 0 HD2 LYS A 34 10.060 17.141 -9.620 1.00 53.22 H new ATOM 0 HD3 LYS A 34 9.717 15.426 -9.499 1.00 53.22 H new ATOM 0 HE2 LYS A 34 12.074 16.310 -11.154 1.00 70.41 H new ATOM 0 HE3 LYS A 34 12.215 16.350 -9.408 1.00 70.41 H new ATOM 0 HZ1 LYS A 34 12.975 14.246 -10.300 1.00 21.10 H new ATOM 0 HZ2 LYS A 34 11.601 14.002 -9.331 1.00 21.10 H new ATOM 0 HZ3 LYS A 34 11.465 13.964 -11.023 1.00 21.10 H new ATOM 640 N LYS A 35 6.381 19.029 -13.547 1.00 14.22 N ATOM 641 CA LYS A 35 5.769 19.143 -14.865 1.00 51.23 C ATOM 642 C LYS A 35 6.435 20.247 -15.680 1.00 3.31 C ATOM 643 O LYS A 35 5.761 21.098 -16.262 1.00 31.44 O ATOM 644 CB LYS A 35 4.271 19.427 -14.733 1.00 74.20 C ATOM 645 CG LYS A 35 3.959 20.708 -13.979 1.00 75.54 C ATOM 646 CD LYS A 35 2.590 21.253 -14.352 1.00 0.42 C ATOM 647 CE LYS A 35 1.991 22.075 -13.220 1.00 70.41 C ATOM 648 NZ LYS A 35 1.326 23.309 -13.722 1.00 3.42 N ATOM 0 H LYS A 35 6.137 19.781 -12.903 1.00 14.22 H new ATOM 0 HA LYS A 35 5.909 18.195 -15.385 1.00 51.23 H new ATOM 0 HB2 LYS A 35 3.832 19.485 -15.729 1.00 74.20 H new ATOM 0 HB3 LYS A 35 3.795 18.590 -14.223 1.00 74.20 H new ATOM 0 HG2 LYS A 35 3.997 20.519 -12.906 1.00 75.54 H new ATOM 0 HG3 LYS A 35 4.722 21.455 -14.198 1.00 75.54 H new ATOM 0 HD2 LYS A 35 2.674 21.870 -15.247 1.00 0.42 H new ATOM 0 HD3 LYS A 35 1.922 20.427 -14.596 1.00 0.42 H new ATOM 0 HE2 LYS A 35 1.268 21.469 -12.675 1.00 70.41 H new ATOM 0 HE3 LYS A 35 2.776 22.347 -12.514 1.00 70.41 H new ATOM 0 HZ1 LYS A 35 0.931 23.841 -12.920 1.00 3.42 H new ATOM 0 HZ2 LYS A 35 2.022 23.900 -14.221 1.00 3.42 H new ATOM 0 HZ3 LYS A 35 0.560 23.049 -14.376 1.00 3.42 H new ATOM 662 N LYS A 36 7.764 20.228 -15.720 1.00 32.15 N ATOM 663 CA LYS A 36 8.522 21.225 -16.465 1.00 22.20 C ATOM 664 C LYS A 36 8.962 20.674 -17.818 1.00 22.31 C ATOM 665 O LYS A 36 10.099 20.882 -18.243 1.00 60.13 O ATOM 666 CB LYS A 36 9.746 21.671 -15.662 1.00 12.44 C ATOM 667 CG LYS A 36 10.750 20.558 -15.414 1.00 71.15 C ATOM 668 CD LYS A 36 11.129 20.466 -13.946 1.00 0.01 C ATOM 669 CE LYS A 36 12.435 19.710 -13.754 1.00 14.31 C ATOM 670 NZ LYS A 36 12.903 19.760 -12.341 1.00 15.11 N ATOM 0 H LYS A 36 8.338 19.532 -15.244 1.00 32.15 H new ATOM 0 HA LYS A 36 7.874 22.085 -16.635 1.00 22.20 H new ATOM 0 HB2 LYS A 36 10.241 22.484 -16.193 1.00 12.44 H new ATOM 0 HB3 LYS A 36 9.415 22.071 -14.703 1.00 12.44 H new ATOM 0 HG2 LYS A 36 10.329 19.608 -15.742 1.00 71.15 H new ATOM 0 HG3 LYS A 36 11.645 20.734 -16.011 1.00 71.15 H new ATOM 0 HD2 LYS A 36 11.223 21.469 -13.530 1.00 0.01 H new ATOM 0 HD3 LYS A 36 10.333 19.966 -13.394 1.00 0.01 H new ATOM 0 HE2 LYS A 36 12.301 18.671 -14.055 1.00 14.31 H new ATOM 0 HE3 LYS A 36 13.199 20.135 -14.405 1.00 14.31 H new ATOM 0 HZ1 LYS A 36 13.795 19.233 -12.252 1.00 15.11 H new ATOM 0 HZ2 LYS A 36 13.056 20.750 -12.061 1.00 15.11 H new ATOM 0 HZ3 LYS A 36 12.185 19.332 -11.722 1.00 15.11 H new TER 684 LYS A 36