USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=7 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+ -160:sc= -0.0396 (180deg=-0.766) 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+ 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 -35:sc= 0.908 USER MOD Single : A 18 ASN : amide:sc= -0.695 K(o=-0.69,f=-1.4) 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+ -164:sc= -0.0185 (180deg=-0.199) USER MOD Single : A 33 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.0291) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 164:sc= -0.0172 (180deg=-0.201) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.692 -21.504 -0.603 1.00 11.44 N ATOM 2 CA LYS A 1 -2.406 -21.760 0.642 1.00 23.32 C ATOM 3 C LYS A 1 -3.050 -23.143 0.625 1.00 11.02 C ATOM 4 O LYS A 1 -4.270 -23.271 0.728 1.00 21.51 O ATOM 5 CB LYS A 1 -3.475 -20.690 0.871 1.00 53.03 C ATOM 6 CG LYS A 1 -2.983 -19.275 0.623 1.00 22.00 C ATOM 7 CD LYS A 1 -3.384 -18.779 -0.756 1.00 15.31 C ATOM 8 CE LYS A 1 -2.201 -18.179 -1.500 1.00 12.41 C ATOM 9 NZ LYS A 1 -2.102 -16.708 -1.291 1.00 0.34 N ATOM 0 H1 LYS A 1 -0.999 -20.742 -0.456 1.00 11.44 H new ATOM 0 H2 LYS A 1 -1.198 -22.368 -0.904 1.00 11.44 H new ATOM 0 H3 LYS A 1 -2.369 -21.219 -1.339 1.00 11.44 H new ATOM 0 HA LYS A 1 -1.685 -21.724 1.459 1.00 23.32 H new ATOM 0 HB2 LYS A 1 -4.323 -20.890 0.217 1.00 53.03 H new ATOM 0 HB3 LYS A 1 -3.838 -20.765 1.896 1.00 53.03 H new ATOM 0 HG2 LYS A 1 -3.391 -18.609 1.383 1.00 22.00 H new ATOM 0 HG3 LYS A 1 -1.898 -19.244 0.721 1.00 22.00 H new ATOM 0 HD2 LYS A 1 -3.798 -19.605 -1.335 1.00 15.31 H new ATOM 0 HD3 LYS A 1 -4.171 -18.031 -0.660 1.00 15.31 H new ATOM 0 HE2 LYS A 1 -1.281 -18.656 -1.164 1.00 12.41 H new ATOM 0 HE3 LYS A 1 -2.298 -18.389 -2.565 1.00 12.41 H new ATOM 0 HZ1 LYS A 1 -1.283 -16.337 -1.814 1.00 0.34 H new ATOM 0 HZ2 LYS A 1 -2.970 -16.249 -1.635 1.00 0.34 H new ATOM 0 HZ3 LYS A 1 -1.984 -16.509 -0.277 1.00 0.34 H new ATOM 23 N LYS A 2 -2.223 -24.175 0.495 1.00 1.44 N ATOM 24 CA LYS A 2 -2.711 -25.548 0.468 1.00 63.33 C ATOM 25 C LYS A 2 -3.615 -25.828 1.663 1.00 20.23 C ATOM 26 O LYS A 2 -4.795 -26.141 1.503 1.00 74.24 O ATOM 27 CB LYS A 2 -1.536 -26.529 0.462 1.00 2.21 C ATOM 28 CG LYS A 2 -1.619 -27.571 -0.639 1.00 24.12 C ATOM 29 CD LYS A 2 -1.120 -27.023 -1.965 1.00 51.24 C ATOM 30 CE LYS A 2 -2.170 -27.164 -3.057 1.00 62.03 C ATOM 31 NZ LYS A 2 -1.864 -26.305 -4.236 1.00 22.43 N ATOM 0 H LYS A 2 -1.211 -24.086 0.407 1.00 1.44 H new ATOM 0 HA LYS A 2 -3.293 -25.682 -0.444 1.00 63.33 H new ATOM 0 HB2 LYS A 2 -0.607 -25.969 0.352 1.00 2.21 H new ATOM 0 HB3 LYS A 2 -1.491 -27.035 1.427 1.00 2.21 H new ATOM 0 HG2 LYS A 2 -1.029 -28.444 -0.360 1.00 24.12 H new ATOM 0 HG3 LYS A 2 -2.651 -27.905 -0.748 1.00 24.12 H new ATOM 0 HD2 LYS A 2 -0.853 -25.973 -1.849 1.00 51.24 H new ATOM 0 HD3 LYS A 2 -0.213 -27.551 -2.260 1.00 51.24 H new ATOM 0 HE2 LYS A 2 -2.228 -28.206 -3.372 1.00 62.03 H new ATOM 0 HE3 LYS A 2 -3.148 -26.897 -2.657 1.00 62.03 H new ATOM 0 HZ1 LYS A 2 -2.603 -26.430 -4.957 1.00 22.43 H new ATOM 0 HZ2 LYS A 2 -1.833 -25.308 -3.941 1.00 22.43 H new ATOM 0 HZ3 LYS A 2 -0.942 -26.577 -4.634 1.00 22.43 H new ATOM 45 N LYS A 3 -3.056 -25.714 2.863 1.00 5.41 N ATOM 46 CA LYS A 3 -3.811 -25.951 4.087 1.00 71.21 C ATOM 47 C LYS A 3 -4.235 -24.635 4.730 1.00 43.42 C ATOM 48 O LYS A 3 -5.237 -24.574 5.441 1.00 55.15 O ATOM 49 CB LYS A 3 -2.975 -26.768 5.075 1.00 12.25 C ATOM 50 CG LYS A 3 -2.319 -27.988 4.454 1.00 70.30 C ATOM 51 CD LYS A 3 -1.886 -28.989 5.512 1.00 35.52 C ATOM 52 CE LYS A 3 -1.119 -30.152 4.901 1.00 11.43 C ATOM 53 NZ LYS A 3 0.351 -29.913 4.913 1.00 42.12 N ATOM 0 H LYS A 3 -2.080 -25.458 3.014 1.00 5.41 H new ATOM 0 HA LYS A 3 -4.708 -26.512 3.827 1.00 71.21 H new ATOM 0 HB2 LYS A 3 -2.202 -26.128 5.500 1.00 12.25 H new ATOM 0 HB3 LYS A 3 -3.613 -27.089 5.899 1.00 12.25 H new ATOM 0 HG2 LYS A 3 -3.015 -28.465 3.764 1.00 70.30 H new ATOM 0 HG3 LYS A 3 -1.453 -27.678 3.869 1.00 70.30 H new ATOM 0 HD2 LYS A 3 -1.262 -28.489 6.253 1.00 35.52 H new ATOM 0 HD3 LYS A 3 -2.763 -29.367 6.037 1.00 35.52 H new ATOM 0 HE2 LYS A 3 -1.343 -31.065 5.453 1.00 11.43 H new ATOM 0 HE3 LYS A 3 -1.453 -30.309 3.875 1.00 11.43 H new ATOM 0 HZ1 LYS A 3 0.839 -30.728 4.488 1.00 42.12 H new ATOM 0 HZ2 LYS A 3 0.568 -29.056 4.365 1.00 42.12 H new ATOM 0 HZ3 LYS A 3 0.674 -29.788 5.894 1.00 42.12 H new ATOM 67 N LYS A 4 -3.465 -23.582 4.474 1.00 2.22 N ATOM 68 CA LYS A 4 -3.762 -22.265 5.024 1.00 22.33 C ATOM 69 C LYS A 4 -5.038 -21.695 4.415 1.00 60.10 C ATOM 70 O LYS A 4 -5.615 -22.281 3.499 1.00 71.12 O ATOM 71 CB LYS A 4 -2.593 -21.310 4.773 1.00 11.34 C ATOM 72 CG LYS A 4 -1.270 -21.808 5.327 1.00 62.23 C ATOM 73 CD LYS A 4 -0.158 -21.702 4.296 1.00 14.35 C ATOM 74 CE LYS A 4 1.124 -22.356 4.789 1.00 60.23 C ATOM 75 NZ LYS A 4 1.808 -21.527 5.819 1.00 21.42 N ATOM 0 H LYS A 4 -2.630 -23.616 3.889 1.00 2.22 H new ATOM 0 HA LYS A 4 -3.911 -22.373 6.098 1.00 22.33 H new ATOM 0 HB2 LYS A 4 -2.490 -21.149 3.700 1.00 11.34 H new ATOM 0 HB3 LYS A 4 -2.823 -20.343 5.220 1.00 11.34 H new ATOM 0 HG2 LYS A 4 -1.004 -21.229 6.211 1.00 62.23 H new ATOM 0 HG3 LYS A 4 -1.375 -22.845 5.645 1.00 62.23 H new ATOM 0 HD2 LYS A 4 -0.475 -22.176 3.367 1.00 14.35 H new ATOM 0 HD3 LYS A 4 0.031 -20.653 4.070 1.00 14.35 H new ATOM 0 HE2 LYS A 4 0.895 -23.337 5.206 1.00 60.23 H new ATOM 0 HE3 LYS A 4 1.797 -22.517 3.947 1.00 60.23 H new ATOM 0 HZ1 LYS A 4 2.677 -22.007 6.130 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.050 -20.600 5.414 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 1.176 -21.394 6.634 1.00 21.42 H new ATOM 89 N ASP A 5 -5.473 -20.550 4.927 1.00 20.14 N ATOM 90 CA ASP A 5 -6.681 -19.899 4.431 1.00 1.02 C ATOM 91 C ASP A 5 -6.349 -18.556 3.789 1.00 20.01 C ATOM 92 O ASP A 5 -5.531 -17.793 4.304 1.00 31.41 O ATOM 93 CB ASP A 5 -7.683 -19.700 5.570 1.00 24.22 C ATOM 94 CG ASP A 5 -8.579 -20.907 5.770 1.00 62.23 C ATOM 95 OD1 ASP A 5 -9.569 -21.042 5.021 1.00 63.52 O ATOM 96 OD2 ASP A 5 -8.288 -21.717 6.674 1.00 74.31 O ATOM 0 H ASP A 5 -5.007 -20.052 5.686 1.00 20.14 H new ATOM 0 HA ASP A 5 -7.127 -20.544 3.674 1.00 1.02 H new ATOM 0 HB2 ASP A 5 -7.142 -19.495 6.494 1.00 24.22 H new ATOM 0 HB3 ASP A 5 -8.298 -18.825 5.360 1.00 24.22 H new ATOM 101 N LYS A 6 -6.989 -18.272 2.660 1.00 61.43 N ATOM 102 CA LYS A 6 -6.763 -17.021 1.945 1.00 73.32 C ATOM 103 C LYS A 6 -7.008 -15.823 2.856 1.00 12.02 C ATOM 104 O LYS A 6 -6.346 -14.792 2.733 1.00 61.03 O ATOM 105 CB LYS A 6 -7.676 -16.939 0.719 1.00 10.55 C ATOM 106 CG LYS A 6 -9.156 -16.955 1.061 1.00 62.13 C ATOM 107 CD LYS A 6 -9.778 -15.577 0.913 1.00 2.45 C ATOM 108 CE LYS A 6 -10.346 -15.368 -0.482 1.00 10.41 C ATOM 109 NZ LYS A 6 -10.355 -13.929 -0.867 1.00 62.44 N ATOM 0 H LYS A 6 -7.669 -18.892 2.220 1.00 61.43 H new ATOM 0 HA LYS A 6 -5.723 -17.000 1.618 1.00 73.32 H new ATOM 0 HB2 LYS A 6 -7.449 -16.027 0.168 1.00 10.55 H new ATOM 0 HB3 LYS A 6 -7.456 -17.775 0.056 1.00 10.55 H new ATOM 0 HG2 LYS A 6 -9.673 -17.660 0.410 1.00 62.13 H new ATOM 0 HG3 LYS A 6 -9.290 -17.308 2.084 1.00 62.13 H new ATOM 0 HD2 LYS A 6 -10.570 -15.453 1.652 1.00 2.45 H new ATOM 0 HD3 LYS A 6 -9.027 -14.814 1.119 1.00 2.45 H new ATOM 0 HE2 LYS A 6 -9.756 -15.933 -1.203 1.00 10.41 H new ATOM 0 HE3 LYS A 6 -11.362 -15.761 -0.523 1.00 10.41 H new ATOM 0 HZ1 LYS A 6 -10.749 -13.828 -1.824 1.00 62.44 H new ATOM 0 HZ2 LYS A 6 -10.939 -13.393 -0.194 1.00 62.44 H new ATOM 0 HZ3 LYS A 6 -9.383 -13.560 -0.852 1.00 62.44 H new ATOM 123 N TRP A 7 -7.961 -15.966 3.770 1.00 11.31 N ATOM 124 CA TRP A 7 -8.291 -14.894 4.703 1.00 20.21 C ATOM 125 C TRP A 7 -7.124 -14.611 5.642 1.00 0.33 C ATOM 126 O TRP A 7 -6.803 -13.455 5.916 1.00 21.22 O ATOM 127 CB TRP A 7 -9.536 -15.260 5.513 1.00 22.41 C ATOM 128 CG TRP A 7 -10.795 -15.265 4.699 1.00 44.30 C ATOM 129 CD1 TRP A 7 -11.705 -16.278 4.602 1.00 20.23 C ATOM 130 CD2 TRP A 7 -11.280 -14.206 3.866 1.00 70.02 C ATOM 131 NE1 TRP A 7 -12.727 -15.914 3.759 1.00 1.22 N ATOM 132 CE2 TRP A 7 -12.490 -14.646 3.295 1.00 24.24 C ATOM 133 CE3 TRP A 7 -10.811 -12.929 3.549 1.00 52.14 C ATOM 134 CZ2 TRP A 7 -13.234 -13.855 2.426 1.00 51.24 C ATOM 135 CZ3 TRP A 7 -11.551 -12.144 2.685 1.00 4.00 C ATOM 136 CH2 TRP A 7 -12.751 -12.608 2.132 1.00 54.32 C ATOM 0 H TRP A 7 -8.518 -16.812 3.885 1.00 11.31 H new ATOM 0 HA TRP A 7 -8.494 -13.993 4.125 1.00 20.21 H new ATOM 0 HB2 TRP A 7 -9.395 -16.246 5.957 1.00 22.41 H new ATOM 0 HB3 TRP A 7 -9.646 -14.553 6.335 1.00 22.41 H new ATOM 0 HD1 TRP A 7 -11.632 -17.227 5.113 1.00 20.23 H new ATOM 0 HE1 TRP A 7 -13.531 -16.493 3.518 1.00 1.22 H new ATOM 0 HE3 TRP A 7 -9.887 -12.562 3.971 1.00 52.14 H new ATOM 0 HZ2 TRP A 7 -14.159 -14.212 1.998 1.00 51.24 H new ATOM 0 HZ3 TRP A 7 -11.198 -11.155 2.432 1.00 4.00 H new ATOM 0 HH2 TRP A 7 -13.306 -11.970 1.461 1.00 54.32 H new ATOM 147 N ALA A 8 -6.493 -15.673 6.132 1.00 62.01 N ATOM 148 CA ALA A 8 -5.359 -15.537 7.038 1.00 1.40 C ATOM 149 C ALA A 8 -4.202 -14.804 6.366 1.00 32.51 C ATOM 150 O ALA A 8 -3.594 -13.912 6.956 1.00 65.35 O ATOM 151 CB ALA A 8 -4.907 -16.905 7.527 1.00 72.11 C ATOM 0 H ALA A 8 -6.748 -16.637 5.917 1.00 62.01 H new ATOM 0 HA ALA A 8 -5.680 -14.945 7.895 1.00 1.40 H new ATOM 0 HB1 ALA A 8 -4.060 -16.788 8.203 1.00 72.11 H new ATOM 0 HB2 ALA A 8 -5.727 -17.392 8.054 1.00 72.11 H new ATOM 0 HB3 ALA A 8 -4.610 -17.516 6.675 1.00 72.11 H new ATOM 157 N SER A 9 -3.905 -15.188 5.129 1.00 75.34 N ATOM 158 CA SER A 9 -2.818 -14.571 4.377 1.00 71.50 C ATOM 159 C SER A 9 -3.120 -13.103 4.092 1.00 73.12 C ATOM 160 O SER A 9 -2.209 -12.291 3.922 1.00 34.22 O ATOM 161 CB SER A 9 -2.588 -15.321 3.063 1.00 10.30 C ATOM 162 OG SER A 9 -1.288 -15.882 3.017 1.00 71.22 O ATOM 0 H SER A 9 -4.402 -15.923 4.626 1.00 75.34 H new ATOM 0 HA SER A 9 -1.913 -14.627 4.982 1.00 71.50 H new ATOM 0 HB2 SER A 9 -3.332 -16.110 2.956 1.00 10.30 H new ATOM 0 HB3 SER A 9 -2.723 -14.640 2.223 1.00 10.30 H new ATOM 0 HG SER A 9 -1.167 -16.357 2.169 1.00 71.22 H new ATOM 168 N LEU A 10 -4.405 -12.770 4.041 1.00 43.44 N ATOM 169 CA LEU A 10 -4.829 -11.399 3.776 1.00 4.30 C ATOM 170 C LEU A 10 -4.254 -10.441 4.815 1.00 55.11 C ATOM 171 O LEU A 10 -4.016 -9.268 4.527 1.00 44.53 O ATOM 172 CB LEU A 10 -6.356 -11.308 3.773 1.00 71.55 C ATOM 173 CG LEU A 10 -6.954 -10.085 3.077 1.00 61.13 C ATOM 174 CD1 LEU A 10 -8.412 -10.334 2.721 1.00 1.41 C ATOM 175 CD2 LEU A 10 -6.820 -8.852 3.957 1.00 41.10 C ATOM 0 H LEU A 10 -5.171 -13.429 4.179 1.00 43.44 H new ATOM 0 HA LEU A 10 -4.452 -11.112 2.795 1.00 4.30 H new ATOM 0 HB2 LEU A 10 -6.752 -12.203 3.294 1.00 71.55 H new ATOM 0 HB3 LEU A 10 -6.703 -11.319 4.806 1.00 71.55 H new ATOM 0 HG LEU A 10 -6.401 -9.909 2.154 1.00 61.13 H new ATOM 0 HD11 LEU A 10 -8.821 -9.453 2.226 1.00 1.41 H new ATOM 0 HD12 LEU A 10 -8.482 -11.191 2.051 1.00 1.41 H new ATOM 0 HD13 LEU A 10 -8.979 -10.536 3.630 1.00 1.41 H new ATOM 0 HD21 LEU A 10 -7.251 -7.991 3.445 1.00 41.10 H new ATOM 0 HD22 LEU A 10 -7.347 -9.017 4.897 1.00 41.10 H new ATOM 0 HD23 LEU A 10 -5.766 -8.663 4.160 1.00 41.10 H new ATOM 187 N TRP A 11 -4.032 -10.949 6.022 1.00 74.30 N ATOM 188 CA TRP A 11 -3.483 -10.138 7.103 1.00 60.01 C ATOM 189 C TRP A 11 -1.995 -9.883 6.890 1.00 73.15 C ATOM 190 O TRP A 11 -1.476 -8.831 7.263 1.00 34.41 O ATOM 191 CB TRP A 11 -3.707 -10.829 8.449 1.00 0.33 C ATOM 192 CG TRP A 11 -5.039 -11.509 8.554 1.00 2.24 C ATOM 193 CD1 TRP A 11 -5.299 -12.714 9.139 1.00 31.22 C ATOM 194 CD2 TRP A 11 -6.290 -11.022 8.058 1.00 14.24 C ATOM 195 NE1 TRP A 11 -6.637 -13.007 9.038 1.00 72.42 N ATOM 196 CE2 TRP A 11 -7.267 -11.985 8.379 1.00 53.53 C ATOM 197 CE3 TRP A 11 -6.682 -9.866 7.377 1.00 23.31 C ATOM 198 CZ2 TRP A 11 -8.609 -11.825 8.040 1.00 22.31 C ATOM 199 CZ3 TRP A 11 -8.013 -9.710 7.041 1.00 62.43 C ATOM 200 CH2 TRP A 11 -8.963 -10.684 7.372 1.00 32.11 C ATOM 0 H TRP A 11 -4.223 -11.918 6.277 1.00 74.30 H new ATOM 0 HA TRP A 11 -4.000 -9.179 7.104 1.00 60.01 H new ATOM 0 HB2 TRP A 11 -2.918 -11.564 8.607 1.00 0.33 H new ATOM 0 HB3 TRP A 11 -3.620 -10.091 9.247 1.00 0.33 H new ATOM 0 HD1 TRP A 11 -4.561 -13.345 9.612 1.00 31.22 H new ATOM 0 HE1 TRP A 11 -7.088 -13.849 9.396 1.00 72.42 H new ATOM 0 HE3 TRP A 11 -5.957 -9.108 7.118 1.00 23.31 H new ATOM 0 HZ2 TRP A 11 -9.344 -12.574 8.295 1.00 22.31 H new ATOM 0 HZ3 TRP A 11 -8.326 -8.821 6.514 1.00 62.43 H new ATOM 0 HH2 TRP A 11 -9.996 -10.532 7.095 1.00 32.11 H new ATOM 211 N ASN A 12 -1.313 -10.851 6.286 1.00 23.44 N ATOM 212 CA ASN A 12 0.116 -10.730 6.024 1.00 40.33 C ATOM 213 C ASN A 12 0.368 -10.007 4.704 1.00 54.13 C ATOM 214 O ASN A 12 1.431 -9.421 4.498 1.00 32.11 O ATOM 215 CB ASN A 12 0.769 -12.114 5.993 1.00 3.42 C ATOM 216 CG ASN A 12 0.979 -12.685 7.381 1.00 11.44 C ATOM 217 OD1 ASN A 12 2.096 -12.696 7.899 1.00 40.50 O ATOM 218 ND2 ASN A 12 -0.099 -13.164 7.993 1.00 70.41 N ATOM 0 H ASN A 12 -1.727 -11.728 5.969 1.00 23.44 H new ATOM 0 HA ASN A 12 0.559 -10.144 6.829 1.00 40.33 H new ATOM 0 HB2 ASN A 12 0.145 -12.794 5.414 1.00 3.42 H new ATOM 0 HB3 ASN A 12 1.729 -12.048 5.481 1.00 3.42 H new ATOM 0 HD21 ASN A 12 -0.020 -13.561 8.929 1.00 70.41 H new ATOM 0 HD22 ASN A 12 -1.006 -13.135 7.526 1.00 70.41 H new ATOM 225 N TRP A 13 -0.617 -10.053 3.814 1.00 12.32 N ATOM 226 CA TRP A 13 -0.503 -9.402 2.514 1.00 54.13 C ATOM 227 C TRP A 13 -0.888 -7.929 2.607 1.00 4.13 C ATOM 228 O TRP A 13 -0.100 -7.048 2.262 1.00 63.42 O ATOM 229 CB TRP A 13 -1.389 -10.109 1.487 1.00 63.20 C ATOM 230 CG TRP A 13 -1.490 -9.375 0.184 1.00 22.22 C ATOM 231 CD1 TRP A 13 -0.460 -9.027 -0.643 1.00 20.23 C ATOM 232 CD2 TRP A 13 -2.686 -8.898 -0.440 1.00 52.22 C ATOM 233 NE1 TRP A 13 -0.945 -8.362 -1.743 1.00 4.21 N ATOM 234 CE2 TRP A 13 -2.308 -8.271 -1.643 1.00 1.50 C ATOM 235 CE3 TRP A 13 -4.042 -8.941 -0.100 1.00 40.02 C ATOM 236 CZ2 TRP A 13 -3.236 -7.691 -2.504 1.00 64.03 C ATOM 237 CZ3 TRP A 13 -4.961 -8.365 -0.957 1.00 20.32 C ATOM 238 CH2 TRP A 13 -4.555 -7.748 -2.148 1.00 0.03 C ATOM 0 H TRP A 13 -1.503 -10.534 3.969 1.00 12.32 H new ATOM 0 HA TRP A 13 0.537 -9.467 2.193 1.00 54.13 H new ATOM 0 HB2 TRP A 13 -0.994 -11.108 1.303 1.00 63.20 H new ATOM 0 HB3 TRP A 13 -2.388 -10.233 1.904 1.00 63.20 H new ATOM 0 HD1 TRP A 13 0.582 -9.243 -0.459 1.00 20.23 H new ATOM 0 HE1 TRP A 13 -0.381 -7.995 -2.510 1.00 4.21 H new ATOM 0 HE3 TRP A 13 -4.365 -9.415 0.815 1.00 40.02 H new ATOM 0 HZ2 TRP A 13 -2.925 -7.213 -3.421 1.00 64.03 H new ATOM 0 HZ3 TRP A 13 -6.011 -8.391 -0.704 1.00 20.32 H new ATOM 0 HH2 TRP A 13 -5.298 -7.309 -2.797 1.00 0.03 H new ATOM 249 N PHE A 14 -2.104 -7.669 3.076 1.00 41.32 N ATOM 250 CA PHE A 14 -2.593 -6.301 3.213 1.00 12.12 C ATOM 251 C PHE A 14 -1.683 -5.488 4.129 1.00 0.41 C ATOM 252 O PHE A 14 -1.601 -4.265 4.013 1.00 33.01 O ATOM 253 CB PHE A 14 -4.020 -6.301 3.763 1.00 13.51 C ATOM 254 CG PHE A 14 -4.611 -4.927 3.898 1.00 0.43 C ATOM 255 CD1 PHE A 14 -4.899 -4.169 2.774 1.00 12.45 C ATOM 256 CD2 PHE A 14 -4.876 -4.391 5.148 1.00 60.41 C ATOM 257 CE1 PHE A 14 -5.443 -2.904 2.895 1.00 2.10 C ATOM 258 CE2 PHE A 14 -5.420 -3.127 5.275 1.00 55.04 C ATOM 259 CZ PHE A 14 -5.702 -2.381 4.146 1.00 20.44 C ATOM 0 H PHE A 14 -2.768 -8.386 3.367 1.00 41.32 H new ATOM 0 HA PHE A 14 -2.591 -5.840 2.225 1.00 12.12 H new ATOM 0 HB2 PHE A 14 -4.654 -6.897 3.107 1.00 13.51 H new ATOM 0 HB3 PHE A 14 -4.025 -6.787 4.739 1.00 13.51 H new ATOM 0 HD1 PHE A 14 -4.696 -4.571 1.792 1.00 12.45 H new ATOM 0 HD2 PHE A 14 -4.655 -4.968 6.034 1.00 60.41 H new ATOM 0 HE1 PHE A 14 -5.665 -2.325 2.011 1.00 2.10 H new ATOM 0 HE2 PHE A 14 -5.625 -2.722 6.255 1.00 55.04 H new ATOM 0 HZ PHE A 14 -6.124 -1.391 4.242 1.00 20.44 H new ATOM 269 N ASP A 15 -1.001 -6.175 5.039 1.00 43.14 N ATOM 270 CA ASP A 15 -0.097 -5.518 5.974 1.00 2.23 C ATOM 271 C ASP A 15 1.016 -4.785 5.231 1.00 51.31 C ATOM 272 O ASP A 15 1.491 -3.740 5.677 1.00 33.41 O ATOM 273 CB ASP A 15 0.506 -6.541 6.939 1.00 74.12 C ATOM 274 CG ASP A 15 1.739 -6.014 7.646 1.00 50.43 C ATOM 275 OD1 ASP A 15 1.625 -4.993 8.355 1.00 54.13 O ATOM 276 OD2 ASP A 15 2.818 -6.622 7.489 1.00 3.13 O ATOM 0 H ASP A 15 -1.058 -7.188 5.148 1.00 43.14 H new ATOM 0 HA ASP A 15 -0.672 -4.788 6.543 1.00 2.23 H new ATOM 0 HB2 ASP A 15 -0.242 -6.822 7.680 1.00 74.12 H new ATOM 0 HB3 ASP A 15 0.765 -7.446 6.389 1.00 74.12 H new ATOM 281 N ILE A 16 1.427 -5.340 4.096 1.00 61.44 N ATOM 282 CA ILE A 16 2.483 -4.739 3.291 1.00 65.21 C ATOM 283 C ILE A 16 1.940 -3.605 2.430 1.00 43.22 C ATOM 284 O ILE A 16 2.675 -2.692 2.048 1.00 61.41 O ATOM 285 CB ILE A 16 3.160 -5.782 2.380 1.00 14.54 C ATOM 286 CG1 ILE A 16 3.748 -6.918 3.218 1.00 5.43 C ATOM 287 CG2 ILE A 16 4.241 -5.124 1.535 1.00 74.45 C ATOM 288 CD1 ILE A 16 3.460 -8.294 2.659 1.00 1.13 C ATOM 0 H ILE A 16 1.045 -6.205 3.713 1.00 61.44 H new ATOM 0 HA ILE A 16 3.222 -4.342 3.987 1.00 65.21 H new ATOM 0 HB ILE A 16 2.409 -6.202 1.711 1.00 14.54 H new ATOM 0 HG12 ILE A 16 4.827 -6.783 3.291 1.00 5.43 H new ATOM 0 HG13 ILE A 16 3.349 -6.855 4.231 1.00 5.43 H new ATOM 0 HG21 ILE A 16 4.710 -5.873 0.897 1.00 74.45 H new ATOM 0 HG22 ILE A 16 3.795 -4.347 0.915 1.00 74.45 H new ATOM 0 HG23 ILE A 16 4.993 -4.681 2.187 1.00 74.45 H new ATOM 0 HD11 ILE A 16 3.907 -9.050 3.305 1.00 1.13 H new ATOM 0 HD12 ILE A 16 2.382 -8.449 2.611 1.00 1.13 H new ATOM 0 HD13 ILE A 16 3.883 -8.376 1.658 1.00 1.13 H new ATOM 300 N THR A 17 0.647 -3.665 2.127 1.00 40.01 N ATOM 301 CA THR A 17 0.004 -2.643 1.312 1.00 5.31 C ATOM 302 C THR A 17 -0.454 -1.465 2.166 1.00 33.24 C ATOM 303 O THR A 17 -0.737 -0.385 1.651 1.00 42.12 O ATOM 304 CB THR A 17 -1.207 -3.212 0.549 1.00 53.40 C ATOM 305 OG1 THR A 17 -2.295 -3.432 1.454 1.00 71.31 O ATOM 306 CG2 THR A 17 -0.846 -4.516 -0.146 1.00 3.52 C ATOM 0 H THR A 17 0.024 -4.412 2.435 1.00 40.01 H new ATOM 0 HA THR A 17 0.747 -2.299 0.593 1.00 5.31 H new ATOM 0 HB THR A 17 -1.505 -2.487 -0.208 1.00 53.40 H new ATOM 0 HG1 THR A 17 -1.945 -3.722 2.322 1.00 71.31 H new ATOM 0 HG21 THR A 17 -1.717 -4.898 -0.678 1.00 3.52 H new ATOM 0 HG22 THR A 17 -0.037 -4.339 -0.855 1.00 3.52 H new ATOM 0 HG23 THR A 17 -0.525 -5.247 0.596 1.00 3.52 H new ATOM 314 N ASN A 18 -0.525 -1.683 3.475 1.00 3.11 N ATOM 315 CA ASN A 18 -0.949 -0.640 4.402 1.00 50.13 C ATOM 316 C ASN A 18 -0.161 0.647 4.170 1.00 24.34 C ATOM 317 O ASN A 18 -0.739 1.706 3.930 1.00 1.03 O ATOM 318 CB ASN A 18 -0.770 -1.108 5.847 1.00 51.34 C ATOM 319 CG ASN A 18 -2.089 -1.220 6.586 1.00 35.22 C ATOM 320 OD1 ASN A 18 -2.908 -2.089 6.288 1.00 74.41 O ATOM 321 ND2 ASN A 18 -2.301 -0.339 7.556 1.00 14.52 N ATOM 0 H ASN A 18 -0.294 -2.572 3.918 1.00 3.11 H new ATOM 0 HA ASN A 18 -2.005 -0.436 4.222 1.00 50.13 H new ATOM 0 HB2 ASN A 18 -0.270 -2.077 5.853 1.00 51.34 H new ATOM 0 HB3 ASN A 18 -0.119 -0.410 6.374 1.00 51.34 H new ATOM 0 HD21 ASN A 18 -3.171 -0.366 8.088 1.00 14.52 H new ATOM 0 HD22 ASN A 18 -1.594 0.365 7.769 1.00 14.52 H new ATOM 328 N TRP A 19 1.161 0.544 4.244 1.00 1.22 N ATOM 329 CA TRP A 19 2.030 1.699 4.043 1.00 35.40 C ATOM 330 C TRP A 19 2.240 1.969 2.557 1.00 32.12 C ATOM 331 O TRP A 19 2.414 3.115 2.142 1.00 15.15 O ATOM 332 CB TRP A 19 3.378 1.476 4.730 1.00 34.20 C ATOM 333 CG TRP A 19 4.288 0.563 3.967 1.00 64.14 C ATOM 334 CD1 TRP A 19 4.061 -0.747 3.653 1.00 44.21 C ATOM 335 CD2 TRP A 19 5.571 0.891 3.423 1.00 24.32 C ATOM 336 NE1 TRP A 19 5.127 -1.253 2.948 1.00 62.33 N ATOM 337 CE2 TRP A 19 6.066 -0.268 2.792 1.00 11.13 C ATOM 338 CE3 TRP A 19 6.350 2.051 3.407 1.00 63.44 C ATOM 339 CZ2 TRP A 19 7.303 -0.297 2.154 1.00 20.23 C ATOM 340 CZ3 TRP A 19 7.579 2.020 2.773 1.00 53.15 C ATOM 341 CH2 TRP A 19 8.044 0.853 2.153 1.00 64.40 C ATOM 0 H TRP A 19 1.655 -0.326 4.441 1.00 1.22 H new ATOM 0 HA TRP A 19 1.545 2.569 4.486 1.00 35.40 H new ATOM 0 HB2 TRP A 19 3.872 2.438 4.867 1.00 34.20 H new ATOM 0 HB3 TRP A 19 3.207 1.061 5.723 1.00 34.20 H new ATOM 0 HD1 TRP A 19 3.174 -1.303 3.919 1.00 44.21 H new ATOM 0 HE1 TRP A 19 5.206 -2.208 2.598 1.00 62.33 H new ATOM 0 HE3 TRP A 19 5.999 2.956 3.881 1.00 63.44 H new ATOM 0 HZ2 TRP A 19 7.665 -1.196 1.677 1.00 20.23 H new ATOM 0 HZ3 TRP A 19 8.190 2.910 2.756 1.00 53.15 H new ATOM 0 HH2 TRP A 19 9.007 0.861 1.664 1.00 64.40 H new ATOM 352 N LEU A 20 2.224 0.907 1.759 1.00 31.23 N ATOM 353 CA LEU A 20 2.413 1.028 0.319 1.00 41.42 C ATOM 354 C LEU A 20 1.328 1.904 -0.301 1.00 4.24 C ATOM 355 O LEU A 20 1.498 2.437 -1.397 1.00 63.13 O ATOM 356 CB LEU A 20 2.405 -0.353 -0.337 1.00 20.13 C ATOM 357 CG LEU A 20 3.636 -0.708 -1.171 1.00 33.33 C ATOM 358 CD1 LEU A 20 3.442 -2.048 -1.865 1.00 74.24 C ATOM 359 CD2 LEU A 20 3.923 0.385 -2.189 1.00 32.30 C ATOM 0 H LEU A 20 2.082 -0.049 2.086 1.00 31.23 H new ATOM 0 HA LEU A 20 3.380 1.499 0.144 1.00 41.42 H new ATOM 0 HB2 LEU A 20 2.292 -1.104 0.445 1.00 20.13 H new ATOM 0 HB3 LEU A 20 1.525 -0.424 -0.976 1.00 20.13 H new ATOM 0 HG LEU A 20 4.493 -0.789 -0.503 1.00 33.33 H new ATOM 0 HD11 LEU A 20 4.328 -2.284 -2.454 1.00 74.24 H new ATOM 0 HD12 LEU A 20 3.285 -2.826 -1.117 1.00 74.24 H new ATOM 0 HD13 LEU A 20 2.573 -1.995 -2.521 1.00 74.24 H new ATOM 0 HD21 LEU A 20 4.803 0.116 -2.774 1.00 32.30 H new ATOM 0 HD22 LEU A 20 3.066 0.498 -2.853 1.00 32.30 H new ATOM 0 HD23 LEU A 20 4.106 1.326 -1.671 1.00 32.30 H new ATOM 371 N TRP A 21 0.216 2.049 0.410 1.00 71.32 N ATOM 372 CA TRP A 21 -0.896 2.862 -0.070 1.00 3.23 C ATOM 373 C TRP A 21 -0.467 4.313 -0.262 1.00 31.13 C ATOM 374 O TRP A 21 -0.835 4.953 -1.247 1.00 4.43 O ATOM 375 CB TRP A 21 -2.067 2.790 0.911 1.00 75.23 C ATOM 376 CG TRP A 21 -3.290 3.509 0.430 1.00 54.41 C ATOM 377 CD1 TRP A 21 -4.406 2.950 -0.128 1.00 5.52 C ATOM 378 CD2 TRP A 21 -3.522 4.923 0.461 1.00 62.32 C ATOM 379 NE1 TRP A 21 -5.314 3.930 -0.444 1.00 32.01 N ATOM 380 CE2 TRP A 21 -4.797 5.148 -0.093 1.00 14.44 C ATOM 381 CE3 TRP A 21 -2.776 6.018 0.905 1.00 42.01 C ATOM 382 CZ2 TRP A 21 -5.340 6.425 -0.213 1.00 60.14 C ATOM 383 CZ3 TRP A 21 -3.316 7.284 0.783 1.00 5.44 C ATOM 384 CH2 TRP A 21 -4.588 7.479 0.229 1.00 51.24 C ATOM 0 H TRP A 21 0.060 1.615 1.320 1.00 71.32 H new ATOM 0 HA TRP A 21 -1.213 2.466 -1.035 1.00 3.23 H new ATOM 0 HB2 TRP A 21 -2.317 1.744 1.092 1.00 75.23 H new ATOM 0 HB3 TRP A 21 -1.758 3.213 1.867 1.00 75.23 H new ATOM 0 HD1 TRP A 21 -4.552 1.893 -0.296 1.00 5.52 H new ATOM 0 HE1 TRP A 21 -6.227 3.775 -0.872 1.00 32.01 H new ATOM 0 HE3 TRP A 21 -1.796 5.877 1.336 1.00 42.01 H new ATOM 0 HZ2 TRP A 21 -6.320 6.578 -0.640 1.00 60.14 H new ATOM 0 HZ3 TRP A 21 -2.748 8.138 1.121 1.00 5.44 H new ATOM 0 HH2 TRP A 21 -4.983 8.481 0.149 1.00 51.24 H new ATOM 395 N TYR A 22 0.313 4.825 0.684 1.00 22.40 N ATOM 396 CA TYR A 22 0.790 6.200 0.619 1.00 43.53 C ATOM 397 C TYR A 22 1.761 6.386 -0.544 1.00 4.31 C ATOM 398 O TYR A 22 1.752 7.419 -1.215 1.00 23.20 O ATOM 399 CB TYR A 22 1.471 6.589 1.933 1.00 71.21 C ATOM 400 CG TYR A 22 1.660 8.080 2.099 1.00 63.41 C ATOM 401 CD1 TYR A 22 0.642 8.970 1.778 1.00 32.51 C ATOM 402 CD2 TYR A 22 2.858 8.600 2.574 1.00 35.55 C ATOM 403 CE1 TYR A 22 0.811 10.332 1.928 1.00 64.03 C ATOM 404 CE2 TYR A 22 3.035 9.960 2.728 1.00 61.04 C ATOM 405 CZ TYR A 22 2.010 10.823 2.402 1.00 15.45 C ATOM 406 OH TYR A 22 2.182 12.180 2.553 1.00 23.04 O ATOM 0 H TYR A 22 0.628 4.308 1.505 1.00 22.40 H new ATOM 0 HA TYR A 22 -0.071 6.849 0.457 1.00 43.53 H new ATOM 0 HB2 TYR A 22 0.877 6.212 2.766 1.00 71.21 H new ATOM 0 HB3 TYR A 22 2.444 6.100 1.987 1.00 71.21 H new ATOM 0 HD1 TYR A 22 -0.297 8.590 1.405 1.00 32.51 H new ATOM 0 HD2 TYR A 22 3.665 7.928 2.827 1.00 35.55 H new ATOM 0 HE1 TYR A 22 0.009 11.010 1.676 1.00 64.03 H new ATOM 0 HE2 TYR A 22 3.972 10.346 3.102 1.00 61.04 H new ATOM 0 HH TYR A 22 3.082 12.359 2.898 1.00 23.04 H new ATOM 416 N ILE A 23 2.596 5.379 -0.775 1.00 71.15 N ATOM 417 CA ILE A 23 3.572 5.429 -1.857 1.00 12.22 C ATOM 418 C ILE A 23 2.909 5.804 -3.178 1.00 55.41 C ATOM 419 O ILE A 23 3.346 6.729 -3.864 1.00 35.12 O ATOM 420 CB ILE A 23 4.297 4.081 -2.024 1.00 70.21 C ATOM 421 CG1 ILE A 23 5.413 3.946 -0.986 1.00 31.45 C ATOM 422 CG2 ILE A 23 4.857 3.952 -3.432 1.00 44.32 C ATOM 423 CD1 ILE A 23 4.907 3.865 0.438 1.00 45.32 C ATOM 0 H ILE A 23 2.617 4.519 -0.228 1.00 71.15 H new ATOM 0 HA ILE A 23 4.301 6.193 -1.589 1.00 12.22 H new ATOM 0 HB ILE A 23 3.579 3.276 -1.865 1.00 70.21 H new ATOM 0 HG12 ILE A 23 5.997 3.053 -1.207 1.00 31.45 H new ATOM 0 HG13 ILE A 23 6.087 4.798 -1.076 1.00 31.45 H new ATOM 0 HG21 ILE A 23 5.367 2.994 -3.535 1.00 44.32 H new ATOM 0 HG22 ILE A 23 4.043 4.009 -4.154 1.00 44.32 H new ATOM 0 HG23 ILE A 23 5.564 4.761 -3.618 1.00 44.32 H new ATOM 0 HD11 ILE A 23 5.752 3.771 1.120 1.00 45.32 H new ATOM 0 HD12 ILE A 23 4.347 4.769 0.677 1.00 45.32 H new ATOM 0 HD13 ILE A 23 4.257 2.997 0.544 1.00 45.32 H new ATOM 435 N LYS A 24 1.851 5.082 -3.528 1.00 63.34 N ATOM 436 CA LYS A 24 1.124 5.339 -4.766 1.00 64.21 C ATOM 437 C LYS A 24 0.695 6.800 -4.851 1.00 53.33 C ATOM 438 O LYS A 24 0.609 7.371 -5.939 1.00 74.33 O ATOM 439 CB LYS A 24 -0.103 4.429 -4.860 1.00 63.11 C ATOM 440 CG LYS A 24 0.130 3.177 -5.686 1.00 22.43 C ATOM 441 CD LYS A 24 -1.003 2.179 -5.519 1.00 32.23 C ATOM 442 CE LYS A 24 -0.727 1.206 -4.383 1.00 4.43 C ATOM 443 NZ LYS A 24 -1.755 0.131 -4.309 1.00 12.14 N ATOM 0 H LYS A 24 1.477 4.313 -2.972 1.00 63.34 H new ATOM 0 HA LYS A 24 1.791 5.125 -5.601 1.00 64.21 H new ATOM 0 HB2 LYS A 24 -0.408 4.139 -3.854 1.00 63.11 H new ATOM 0 HB3 LYS A 24 -0.930 4.992 -5.294 1.00 63.11 H new ATOM 0 HG2 LYS A 24 0.226 3.447 -6.738 1.00 22.43 H new ATOM 0 HG3 LYS A 24 1.071 2.714 -5.388 1.00 22.43 H new ATOM 0 HD2 LYS A 24 -1.933 2.713 -5.324 1.00 32.23 H new ATOM 0 HD3 LYS A 24 -1.141 1.626 -6.448 1.00 32.23 H new ATOM 0 HE2 LYS A 24 0.257 0.758 -4.520 1.00 4.43 H new ATOM 0 HE3 LYS A 24 -0.701 1.749 -3.438 1.00 4.43 H new ATOM 0 HZ1 LYS A 24 -1.530 -0.511 -3.522 1.00 12.14 H new ATOM 0 HZ2 LYS A 24 -2.691 0.556 -4.153 1.00 12.14 H new ATOM 0 HZ3 LYS A 24 -1.762 -0.404 -5.201 1.00 12.14 H new ATOM 457 N LEU A 25 0.426 7.400 -3.698 1.00 13.45 N ATOM 458 CA LEU A 25 0.006 8.797 -3.641 1.00 24.00 C ATOM 459 C LEU A 25 1.199 9.731 -3.818 1.00 71.05 C ATOM 460 O LEU A 25 1.056 10.852 -4.309 1.00 61.53 O ATOM 461 CB LEU A 25 -0.689 9.088 -2.309 1.00 71.25 C ATOM 462 CG LEU A 25 -2.212 8.949 -2.304 1.00 64.41 C ATOM 463 CD1 LEU A 25 -2.849 10.024 -3.172 1.00 24.40 C ATOM 464 CD2 LEU A 25 -2.623 7.563 -2.780 1.00 73.54 C ATOM 0 H LEU A 25 0.491 6.942 -2.789 1.00 13.45 H new ATOM 0 HA LEU A 25 -0.696 8.973 -4.456 1.00 24.00 H new ATOM 0 HB2 LEU A 25 -0.280 8.416 -1.554 1.00 71.25 H new ATOM 0 HB3 LEU A 25 -0.435 10.103 -2.004 1.00 71.25 H new ATOM 0 HG LEU A 25 -2.566 9.080 -1.281 1.00 64.41 H new ATOM 0 HD11 LEU A 25 -3.933 9.909 -3.156 1.00 24.40 H new ATOM 0 HD12 LEU A 25 -2.583 11.008 -2.786 1.00 24.40 H new ATOM 0 HD13 LEU A 25 -2.489 9.926 -4.196 1.00 24.40 H new ATOM 0 HD21 LEU A 25 -3.710 7.482 -2.770 1.00 73.54 H new ATOM 0 HD22 LEU A 25 -2.257 7.403 -3.794 1.00 73.54 H new ATOM 0 HD23 LEU A 25 -2.197 6.810 -2.117 1.00 73.54 H new ATOM 476 N PHE A 26 2.376 9.262 -3.418 1.00 43.24 N ATOM 477 CA PHE A 26 3.595 10.055 -3.535 1.00 2.02 C ATOM 478 C PHE A 26 4.041 10.157 -4.991 1.00 34.50 C ATOM 479 O PHE A 26 4.614 11.165 -5.407 1.00 30.24 O ATOM 480 CB PHE A 26 4.712 9.440 -2.689 1.00 40.32 C ATOM 481 CG PHE A 26 6.059 10.060 -2.931 1.00 54.13 C ATOM 482 CD1 PHE A 26 6.200 11.437 -2.999 1.00 33.12 C ATOM 483 CD2 PHE A 26 7.182 9.267 -3.093 1.00 34.22 C ATOM 484 CE1 PHE A 26 7.438 12.011 -3.222 1.00 34.35 C ATOM 485 CE2 PHE A 26 8.422 9.834 -3.315 1.00 61.14 C ATOM 486 CZ PHE A 26 8.550 11.208 -3.381 1.00 61.23 C ATOM 0 H PHE A 26 2.512 8.337 -3.010 1.00 43.24 H new ATOM 0 HA PHE A 26 3.382 11.059 -3.168 1.00 2.02 H new ATOM 0 HB2 PHE A 26 4.457 9.544 -1.634 1.00 40.32 H new ATOM 0 HB3 PHE A 26 4.770 8.372 -2.899 1.00 40.32 H new ATOM 0 HD1 PHE A 26 5.333 12.069 -2.876 1.00 33.12 H new ATOM 0 HD2 PHE A 26 7.088 8.192 -3.045 1.00 34.22 H new ATOM 0 HE1 PHE A 26 7.535 13.085 -3.272 1.00 34.35 H new ATOM 0 HE2 PHE A 26 9.291 9.204 -3.437 1.00 61.14 H new ATOM 0 HZ PHE A 26 9.518 11.653 -3.557 1.00 61.23 H new ATOM 496 N ILE A 27 3.774 9.106 -5.759 1.00 61.14 N ATOM 497 CA ILE A 27 4.148 9.077 -7.167 1.00 73.15 C ATOM 498 C ILE A 27 3.409 10.154 -7.955 1.00 60.02 C ATOM 499 O ILE A 27 3.927 10.684 -8.937 1.00 44.20 O ATOM 500 CB ILE A 27 3.853 7.704 -7.799 1.00 61.32 C ATOM 501 CG1 ILE A 27 4.535 6.593 -6.998 1.00 64.03 C ATOM 502 CG2 ILE A 27 4.313 7.678 -9.249 1.00 62.03 C ATOM 503 CD1 ILE A 27 4.126 5.200 -7.425 1.00 52.13 C ATOM 0 H ILE A 27 3.301 8.264 -5.430 1.00 61.14 H new ATOM 0 HA ILE A 27 5.220 9.267 -7.212 1.00 73.15 H new ATOM 0 HB ILE A 27 2.777 7.534 -7.777 1.00 61.32 H new ATOM 0 HG12 ILE A 27 5.615 6.693 -7.101 1.00 64.03 H new ATOM 0 HG13 ILE A 27 4.302 6.723 -5.941 1.00 64.03 H new ATOM 0 HG21 ILE A 27 4.098 6.701 -9.682 1.00 62.03 H new ATOM 0 HG22 ILE A 27 3.786 8.448 -9.812 1.00 62.03 H new ATOM 0 HG23 ILE A 27 5.386 7.866 -9.294 1.00 62.03 H new ATOM 0 HD11 ILE A 27 4.649 4.464 -6.814 1.00 52.13 H new ATOM 0 HD12 ILE A 27 3.050 5.081 -7.296 1.00 52.13 H new ATOM 0 HD13 ILE A 27 4.384 5.050 -8.473 1.00 52.13 H new ATOM 515 N MET A 28 2.198 10.476 -7.515 1.00 35.43 N ATOM 516 CA MET A 28 1.388 11.493 -8.176 1.00 23.04 C ATOM 517 C MET A 28 1.728 12.884 -7.650 1.00 13.11 C ATOM 518 O MET A 28 2.039 13.791 -8.422 1.00 73.22 O ATOM 519 CB MET A 28 -0.100 11.206 -7.970 1.00 22.24 C ATOM 520 CG MET A 28 -0.521 9.819 -8.429 1.00 61.43 C ATOM 521 SD MET A 28 -2.278 9.721 -8.820 1.00 41.04 S ATOM 522 CE MET A 28 -2.975 9.464 -7.190 1.00 65.22 C ATOM 0 H MET A 28 1.755 10.047 -6.703 1.00 35.43 H new ATOM 0 HA MET A 28 1.611 11.462 -9.243 1.00 23.04 H new ATOM 0 HB2 MET A 28 -0.340 11.318 -6.913 1.00 22.24 H new ATOM 0 HB3 MET A 28 -0.684 11.951 -8.510 1.00 22.24 H new ATOM 0 HG2 MET A 28 0.059 9.540 -9.309 1.00 61.43 H new ATOM 0 HG3 MET A 28 -0.285 9.095 -7.649 1.00 61.43 H new ATOM 0 HE1 MET A 28 -4.059 9.383 -7.267 1.00 65.22 H new ATOM 0 HE2 MET A 28 -2.572 8.546 -6.763 1.00 65.22 H new ATOM 0 HE3 MET A 28 -2.718 10.306 -6.548 1.00 65.22 H new ATOM 532 N ILE A 29 1.666 13.044 -6.332 1.00 54.32 N ATOM 533 CA ILE A 29 1.967 14.325 -5.704 1.00 73.21 C ATOM 534 C ILE A 29 3.314 14.863 -6.174 1.00 13.42 C ATOM 535 O ILE A 29 3.433 16.033 -6.540 1.00 71.15 O ATOM 536 CB ILE A 29 1.980 14.209 -4.169 1.00 12.02 C ATOM 537 CG1 ILE A 29 0.622 13.721 -3.661 1.00 34.54 C ATOM 538 CG2 ILE A 29 2.336 15.548 -3.540 1.00 60.22 C ATOM 539 CD1 ILE A 29 0.685 13.071 -2.296 1.00 2.34 C ATOM 0 H ILE A 29 1.410 12.303 -5.679 1.00 54.32 H new ATOM 0 HA ILE A 29 1.178 15.016 -6.001 1.00 73.21 H new ATOM 0 HB ILE A 29 2.738 13.481 -3.881 1.00 12.02 H new ATOM 0 HG12 ILE A 29 -0.067 14.565 -3.621 1.00 34.54 H new ATOM 0 HG13 ILE A 29 0.211 13.008 -4.375 1.00 34.54 H new ATOM 0 HG21 ILE A 29 2.341 15.450 -2.454 1.00 60.22 H new ATOM 0 HG22 ILE A 29 3.323 15.859 -3.881 1.00 60.22 H new ATOM 0 HG23 ILE A 29 1.599 16.295 -3.833 1.00 60.22 H new ATOM 0 HD11 ILE A 29 -0.313 12.750 -2.000 1.00 2.34 H new ATOM 0 HD12 ILE A 29 1.348 12.207 -2.335 1.00 2.34 H new ATOM 0 HD13 ILE A 29 1.066 13.788 -1.569 1.00 2.34 H new ATOM 551 N VAL A 30 4.326 14.003 -6.162 1.00 31.13 N ATOM 552 CA VAL A 30 5.665 14.391 -6.590 1.00 3.12 C ATOM 553 C VAL A 30 5.648 14.954 -8.006 1.00 53.12 C ATOM 554 O VAL A 30 6.507 15.752 -8.379 1.00 31.23 O ATOM 555 CB VAL A 30 6.639 13.199 -6.534 1.00 71.02 C ATOM 556 CG1 VAL A 30 6.265 12.154 -7.575 1.00 42.22 C ATOM 557 CG2 VAL A 30 8.071 13.673 -6.734 1.00 70.22 C ATOM 0 H VAL A 30 4.245 13.032 -5.860 1.00 31.13 H new ATOM 0 HA VAL A 30 6.007 15.163 -5.900 1.00 3.12 H new ATOM 0 HB VAL A 30 6.566 12.738 -5.549 1.00 71.02 H new ATOM 0 HG11 VAL A 30 6.964 11.320 -7.520 1.00 42.22 H new ATOM 0 HG12 VAL A 30 5.254 11.794 -7.382 1.00 42.22 H new ATOM 0 HG13 VAL A 30 6.308 12.599 -8.569 1.00 42.22 H new ATOM 0 HG21 VAL A 30 8.746 12.819 -6.692 1.00 70.22 H new ATOM 0 HG22 VAL A 30 8.161 14.159 -7.706 1.00 70.22 H new ATOM 0 HG23 VAL A 30 8.333 14.382 -5.948 1.00 70.22 H new ATOM 567 N GLY A 31 4.662 14.534 -8.792 1.00 71.33 N ATOM 568 CA GLY A 31 4.551 15.007 -10.160 1.00 12.30 C ATOM 569 C GLY A 31 3.895 16.370 -10.250 1.00 52.41 C ATOM 570 O GLY A 31 4.044 17.075 -11.249 1.00 3.34 O ATOM 0 H GLY A 31 3.938 13.875 -8.506 1.00 71.33 H new ATOM 0 HA2 GLY A 31 5.544 15.055 -10.606 1.00 12.30 H new ATOM 0 HA3 GLY A 31 3.974 14.290 -10.743 1.00 12.30 H new ATOM 574 N LYS A 32 3.164 16.744 -9.205 1.00 24.21 N ATOM 575 CA LYS A 32 2.482 18.032 -9.169 1.00 54.05 C ATOM 576 C LYS A 32 3.475 19.178 -9.330 1.00 11.33 C ATOM 577 O LYS A 32 3.312 20.039 -10.196 1.00 74.53 O ATOM 578 CB LYS A 32 1.714 18.189 -7.854 1.00 71.01 C ATOM 579 CG LYS A 32 0.551 17.223 -7.710 1.00 42.34 C ATOM 580 CD LYS A 32 -0.330 17.585 -6.527 1.00 35.41 C ATOM 581 CE LYS A 32 -1.665 16.855 -6.581 1.00 45.23 C ATOM 582 NZ LYS A 32 -2.536 17.376 -7.671 1.00 62.43 N ATOM 0 H LYS A 32 3.029 16.172 -8.371 1.00 24.21 H new ATOM 0 HA LYS A 32 1.778 18.066 -10.000 1.00 54.05 H new ATOM 0 HB2 LYS A 32 2.402 18.043 -7.021 1.00 71.01 H new ATOM 0 HB3 LYS A 32 1.339 19.210 -7.782 1.00 71.01 H new ATOM 0 HG2 LYS A 32 -0.044 17.229 -8.623 1.00 42.34 H new ATOM 0 HG3 LYS A 32 0.932 16.209 -7.585 1.00 42.34 H new ATOM 0 HD2 LYS A 32 0.185 17.336 -5.599 1.00 35.41 H new ATOM 0 HD3 LYS A 32 -0.503 18.661 -6.517 1.00 35.41 H new ATOM 0 HE2 LYS A 32 -1.491 15.790 -6.732 1.00 45.23 H new ATOM 0 HE3 LYS A 32 -2.177 16.962 -5.624 1.00 45.23 H new ATOM 0 HZ1 LYS A 32 -3.514 17.060 -7.515 1.00 62.43 H new ATOM 0 HZ2 LYS A 32 -2.504 18.416 -7.674 1.00 62.43 H new ATOM 0 HZ3 LYS A 32 -2.198 17.017 -8.587 1.00 62.43 H new ATOM 596 N LYS A 33 4.506 19.184 -8.491 1.00 55.30 N ATOM 597 CA LYS A 33 5.528 20.223 -8.542 1.00 50.32 C ATOM 598 C LYS A 33 6.745 19.751 -9.331 1.00 12.40 C ATOM 599 O LYS A 33 7.876 20.138 -9.037 1.00 23.24 O ATOM 600 CB LYS A 33 5.948 20.623 -7.126 1.00 2.44 C ATOM 601 CG LYS A 33 6.273 22.100 -6.982 1.00 33.20 C ATOM 602 CD LYS A 33 6.765 22.429 -5.582 1.00 42.03 C ATOM 603 CE LYS A 33 8.282 22.367 -5.497 1.00 32.30 C ATOM 604 NZ LYS A 33 8.752 21.083 -4.907 1.00 2.21 N ATOM 0 H LYS A 33 4.656 18.481 -7.768 1.00 55.30 H new ATOM 0 HA LYS A 33 5.104 21.091 -9.047 1.00 50.32 H new ATOM 0 HB2 LYS A 33 5.147 20.367 -6.432 1.00 2.44 H new ATOM 0 HB3 LYS A 33 6.821 20.038 -6.836 1.00 2.44 H new ATOM 0 HG2 LYS A 33 7.034 22.379 -7.711 1.00 33.20 H new ATOM 0 HG3 LYS A 33 5.386 22.692 -7.205 1.00 33.20 H new ATOM 0 HD2 LYS A 33 6.424 23.425 -5.300 1.00 42.03 H new ATOM 0 HD3 LYS A 33 6.330 21.729 -4.868 1.00 42.03 H new ATOM 0 HE2 LYS A 33 8.707 22.486 -6.494 1.00 32.30 H new ATOM 0 HE3 LYS A 33 8.646 23.199 -4.894 1.00 32.30 H new ATOM 0 HZ1 LYS A 33 9.668 20.823 -5.326 1.00 2.21 H new ATOM 0 HZ2 LYS A 33 8.860 21.193 -3.878 1.00 2.21 H new ATOM 0 HZ3 LYS A 33 8.057 20.335 -5.104 1.00 2.21 H new ATOM 618 N LYS A 34 6.506 18.915 -10.335 1.00 13.44 N ATOM 619 CA LYS A 34 7.581 18.392 -11.169 1.00 33.14 C ATOM 620 C LYS A 34 7.111 18.203 -12.608 1.00 3.12 C ATOM 621 O LYS A 34 5.924 18.002 -12.863 1.00 2.32 O ATOM 622 CB LYS A 34 8.088 17.061 -10.607 1.00 73.23 C ATOM 623 CG LYS A 34 9.455 16.661 -11.134 1.00 0.23 C ATOM 624 CD LYS A 34 9.970 15.405 -10.449 1.00 43.43 C ATOM 625 CE LYS A 34 10.859 14.590 -11.376 1.00 75.23 C ATOM 626 NZ LYS A 34 12.293 14.679 -10.991 1.00 0.32 N ATOM 0 H LYS A 34 5.576 18.585 -10.591 1.00 13.44 H new ATOM 0 HA LYS A 34 8.396 19.116 -11.164 1.00 33.14 H new ATOM 0 HB2 LYS A 34 8.132 17.128 -9.520 1.00 73.23 H new ATOM 0 HB3 LYS A 34 7.371 16.277 -10.849 1.00 73.23 H new ATOM 0 HG2 LYS A 34 9.397 16.492 -12.209 1.00 0.23 H new ATOM 0 HG3 LYS A 34 10.160 17.477 -10.977 1.00 0.23 H new ATOM 0 HD2 LYS A 34 10.530 15.680 -9.555 1.00 43.43 H new ATOM 0 HD3 LYS A 34 9.127 14.796 -10.122 1.00 43.43 H new ATOM 0 HE2 LYS A 34 10.543 13.547 -11.358 1.00 75.23 H new ATOM 0 HE3 LYS A 34 10.736 14.943 -12.400 1.00 75.23 H new ATOM 0 HZ1 LYS A 34 12.865 14.110 -11.647 1.00 0.32 H new ATOM 0 HZ2 LYS A 34 12.603 15.671 -11.033 1.00 0.32 H new ATOM 0 HZ3 LYS A 34 12.416 14.318 -10.023 1.00 0.32 H new ATOM 640 N LYS A 35 8.051 18.267 -13.545 1.00 62.32 N ATOM 641 CA LYS A 35 7.735 18.100 -14.958 1.00 52.02 C ATOM 642 C LYS A 35 8.260 16.767 -15.480 1.00 14.02 C ATOM 643 O LYS A 35 9.006 16.721 -16.458 1.00 22.01 O ATOM 644 CB LYS A 35 8.331 19.250 -15.774 1.00 63.13 C ATOM 645 CG LYS A 35 7.647 19.464 -17.113 1.00 52.24 C ATOM 646 CD LYS A 35 7.400 20.939 -17.383 1.00 53.01 C ATOM 647 CE LYS A 35 8.695 21.673 -17.696 1.00 53.22 C ATOM 648 NZ LYS A 35 9.260 21.263 -19.011 1.00 64.13 N ATOM 0 H LYS A 35 9.038 18.433 -13.351 1.00 62.32 H new ATOM 0 HA LYS A 35 6.650 18.110 -15.065 1.00 52.02 H new ATOM 0 HB2 LYS A 35 8.267 20.169 -15.192 1.00 63.13 H new ATOM 0 HB3 LYS A 35 9.390 19.054 -15.944 1.00 63.13 H new ATOM 0 HG2 LYS A 35 8.264 19.046 -17.909 1.00 52.24 H new ATOM 0 HG3 LYS A 35 6.699 18.926 -17.128 1.00 52.24 H new ATOM 0 HD2 LYS A 35 6.709 21.046 -18.219 1.00 53.01 H new ATOM 0 HD3 LYS A 35 6.923 21.394 -16.515 1.00 53.01 H new ATOM 0 HE2 LYS A 35 8.512 22.748 -17.698 1.00 53.22 H new ATOM 0 HE3 LYS A 35 9.424 21.475 -16.910 1.00 53.22 H new ATOM 0 HZ1 LYS A 35 9.972 21.957 -19.315 1.00 64.13 H new ATOM 0 HZ2 LYS A 35 9.705 20.327 -18.921 1.00 64.13 H new ATOM 0 HZ3 LYS A 35 8.498 21.217 -19.717 1.00 64.13 H new ATOM 662 N LYS A 36 7.865 15.683 -14.822 1.00 74.41 N ATOM 663 CA LYS A 36 8.293 14.347 -15.220 1.00 32.14 C ATOM 664 C LYS A 36 9.811 14.277 -15.346 1.00 61.24 C ATOM 665 O LYS A 36 10.438 13.321 -14.889 1.00 42.30 O ATOM 666 CB LYS A 36 7.641 13.954 -16.548 1.00 13.33 C ATOM 667 CG LYS A 36 6.133 14.135 -16.562 1.00 60.32 C ATOM 668 CD LYS A 36 5.443 13.128 -15.656 1.00 21.03 C ATOM 669 CE LYS A 36 4.082 13.631 -15.199 1.00 3.42 C ATOM 670 NZ LYS A 36 3.067 13.551 -16.285 1.00 32.20 N ATOM 0 H LYS A 36 7.248 15.703 -14.010 1.00 74.41 H new ATOM 0 HA LYS A 36 7.978 13.646 -14.447 1.00 32.14 H new ATOM 0 HB2 LYS A 36 8.078 14.551 -17.348 1.00 13.33 H new ATOM 0 HB3 LYS A 36 7.875 12.912 -16.764 1.00 13.33 H new ATOM 0 HG2 LYS A 36 5.884 15.146 -16.240 1.00 60.32 H new ATOM 0 HG3 LYS A 36 5.762 14.024 -17.581 1.00 60.32 H new ATOM 0 HD2 LYS A 36 5.324 12.183 -16.185 1.00 21.03 H new ATOM 0 HD3 LYS A 36 6.070 12.930 -14.786 1.00 21.03 H new ATOM 0 HE2 LYS A 36 3.746 13.044 -14.344 1.00 3.42 H new ATOM 0 HE3 LYS A 36 4.171 14.663 -14.861 1.00 3.42 H new ATOM 0 HZ1 LYS A 36 2.154 13.903 -15.933 1.00 32.20 H new ATOM 0 HZ2 LYS A 36 3.375 14.132 -17.091 1.00 32.20 H new ATOM 0 HZ3 LYS A 36 2.963 12.562 -16.590 1.00 32.20 H new TER 684 LYS A 36