USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 263 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+ -166:sc= 0.885 (180deg=0.454) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= 0.78 (180deg=-0.593) USER MOD Single : A 10 SER OG : rot 31:sc= 0.246 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 27:sc=-0.00982 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -68:sc= 1.95 USER MOD Single : A 36 LYS NZ :NH3+ 157:sc= -0.0933 (180deg=-0.563) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.504 -1.327 -0.951 1.00 0.00 N ATOM 2 CA LYS A 1 -13.657 -2.109 -1.880 1.00 0.00 C ATOM 3 C LYS A 1 -12.301 -2.309 -1.245 1.00 0.00 C ATOM 4 O LYS A 1 -12.140 -2.092 -0.045 1.00 0.00 O ATOM 5 CB LYS A 1 -13.500 -1.325 -3.193 1.00 0.00 C ATOM 6 CG LYS A 1 -14.765 -0.611 -3.653 1.00 0.00 C ATOM 7 CD LYS A 1 -14.506 0.259 -4.879 1.00 0.00 C ATOM 8 CE LYS A 1 -13.487 1.363 -4.600 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.993 2.378 -3.632 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.497 -1.382 -1.257 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.416 -1.716 0.010 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.195 -0.334 -0.952 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.114 -3.077 -2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.706 -0.589 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.179 -2.012 -3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.535 -1.347 -3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.149 0.008 -2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.147 -0.366 -5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.443 0.707 -5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.572 0.918 -4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.226 1.857 -5.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.190 2.824 -3.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.535 3.104 -4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.608 1.915 -2.933 1.00 0.00 H new ATOM 25 N CYS A 2 -11.331 -2.682 -2.046 1.00 0.00 N ATOM 26 CA CYS A 2 -9.987 -2.858 -1.551 1.00 0.00 C ATOM 27 C CYS A 2 -8.982 -2.570 -2.646 1.00 0.00 C ATOM 28 O CYS A 2 -9.261 -2.752 -3.832 1.00 0.00 O ATOM 29 CB CYS A 2 -9.759 -4.249 -0.949 1.00 0.00 C ATOM 30 SG CYS A 2 -9.930 -5.644 -2.106 1.00 0.00 S ATOM 0 H CYS A 2 -11.447 -2.869 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.844 -2.142 -0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.759 -4.279 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.464 -4.391 -0.130 1.00 0.00 H new ATOM 35 N LEU A 3 -7.832 -2.090 -2.230 1.00 0.00 N ATOM 36 CA LEU A 3 -6.763 -1.738 -3.144 1.00 0.00 C ATOM 37 C LEU A 3 -6.003 -2.986 -3.578 1.00 0.00 C ATOM 38 O LEU A 3 -5.694 -3.846 -2.758 1.00 0.00 O ATOM 39 CB LEU A 3 -5.835 -0.739 -2.465 1.00 0.00 C ATOM 40 CG LEU A 3 -6.515 0.561 -2.035 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.568 1.409 -1.210 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.002 1.337 -3.250 1.00 0.00 C ATOM 0 H LEU A 3 -7.609 -1.932 -1.247 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.182 -1.279 -4.039 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.392 -1.211 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.018 -0.500 -3.145 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.378 0.309 -1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.069 2.330 -0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.267 0.857 -0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.686 1.651 -1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.483 2.259 -2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.154 1.577 -3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.718 0.731 -3.806 1.00 0.00 H new ATOM 54 N ALA A 4 -5.725 -3.093 -4.867 1.00 0.00 N ATOM 55 CA ALA A 4 -5.034 -4.260 -5.399 1.00 0.00 C ATOM 56 C ALA A 4 -3.529 -4.219 -5.136 1.00 0.00 C ATOM 57 O ALA A 4 -3.038 -3.400 -4.355 1.00 0.00 O ATOM 58 CB ALA A 4 -5.307 -4.387 -6.891 1.00 0.00 C ATOM 0 H ALA A 4 -5.966 -2.389 -5.564 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.423 -5.135 -4.878 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.788 -5.261 -7.283 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.379 -4.497 -7.057 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.951 -3.493 -7.403 1.00 0.00 H new ATOM 64 N GLU A 5 -2.812 -5.122 -5.791 1.00 0.00 N ATOM 65 CA GLU A 5 -1.374 -5.225 -5.646 1.00 0.00 C ATOM 66 C GLU A 5 -0.675 -4.043 -6.296 1.00 0.00 C ATOM 67 O GLU A 5 -1.018 -3.639 -7.408 1.00 0.00 O ATOM 68 CB GLU A 5 -0.877 -6.533 -6.257 1.00 0.00 C ATOM 69 CG GLU A 5 0.599 -6.800 -6.011 1.00 0.00 C ATOM 70 CD GLU A 5 1.021 -8.173 -6.482 1.00 0.00 C ATOM 71 OE1 GLU A 5 0.985 -8.420 -7.702 1.00 0.00 O ATOM 72 OE2 GLU A 5 1.374 -9.008 -5.624 1.00 0.00 O ATOM 0 H GLU A 5 -3.215 -5.802 -6.436 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.137 -5.216 -4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.460 -7.359 -5.849 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.060 -6.514 -7.331 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.193 -6.044 -6.524 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.811 -6.703 -4.946 1.00 0.00 H new ATOM 79 N ALA A 6 0.292 -3.498 -5.573 1.00 0.00 N ATOM 80 CA ALA A 6 1.073 -2.350 -6.021 1.00 0.00 C ATOM 81 C ALA A 6 0.177 -1.145 -6.245 1.00 0.00 C ATOM 82 O ALA A 6 0.312 -0.430 -7.237 1.00 0.00 O ATOM 83 CB ALA A 6 1.858 -2.691 -7.283 1.00 0.00 C ATOM 0 H ALA A 6 0.560 -3.842 -4.651 1.00 0.00 H new ATOM 0 HA ALA A 6 1.788 -2.096 -5.239 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.433 -1.821 -7.600 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.536 -3.519 -7.077 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.166 -2.977 -8.076 1.00 0.00 H new ATOM 89 N ALA A 7 -0.746 -0.924 -5.319 1.00 0.00 N ATOM 90 CA ALA A 7 -1.672 0.200 -5.448 1.00 0.00 C ATOM 91 C ALA A 7 -1.511 1.196 -4.310 1.00 0.00 C ATOM 92 O ALA A 7 -1.565 0.819 -3.148 1.00 0.00 O ATOM 93 CB ALA A 7 -3.107 -0.302 -5.510 1.00 0.00 C ATOM 0 H ALA A 7 -0.875 -1.495 -4.484 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.434 0.718 -6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.785 0.546 -5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.225 -0.961 -6.371 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.340 -0.852 -4.598 1.00 0.00 H new ATOM 99 N ASP A 8 -1.324 2.466 -4.659 1.00 0.00 N ATOM 100 CA ASP A 8 -1.163 3.535 -3.668 1.00 0.00 C ATOM 101 C ASP A 8 -2.377 3.562 -2.740 1.00 0.00 C ATOM 102 O ASP A 8 -3.518 3.482 -3.205 1.00 0.00 O ATOM 103 CB ASP A 8 -0.988 4.880 -4.387 1.00 0.00 C ATOM 104 CG ASP A 8 -0.271 5.921 -3.546 1.00 0.00 C ATOM 105 OD1 ASP A 8 -0.858 6.405 -2.560 1.00 0.00 O ATOM 106 OD2 ASP A 8 0.889 6.252 -3.880 1.00 0.00 O ATOM 0 H ASP A 8 -1.279 2.785 -5.627 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.275 3.350 -3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.430 4.721 -5.310 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.968 5.263 -4.670 1.00 0.00 H new ATOM 111 N CYS A 9 -2.140 3.632 -1.434 1.00 0.00 N ATOM 112 CA CYS A 9 -3.240 3.625 -0.479 1.00 0.00 C ATOM 113 C CYS A 9 -3.671 5.024 -0.079 1.00 0.00 C ATOM 114 O CYS A 9 -3.025 6.017 -0.400 1.00 0.00 O ATOM 115 CB CYS A 9 -2.915 2.788 0.767 1.00 0.00 C ATOM 116 SG CYS A 9 -1.526 3.383 1.788 1.00 0.00 S ATOM 0 H CYS A 9 -1.211 3.693 -1.018 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.079 3.156 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.806 2.742 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.696 1.769 0.449 1.00 0.00 H new ATOM 121 N SER A 10 -4.787 5.085 0.622 1.00 0.00 N ATOM 122 CA SER A 10 -5.342 6.345 1.072 1.00 0.00 C ATOM 123 C SER A 10 -4.605 6.856 2.306 1.00 0.00 C ATOM 124 O SER A 10 -4.566 6.184 3.335 1.00 0.00 O ATOM 125 CB SER A 10 -6.823 6.161 1.381 1.00 0.00 C ATOM 126 OG SER A 10 -7.016 5.054 2.246 1.00 0.00 O ATOM 0 H SER A 10 -5.331 4.266 0.894 1.00 0.00 H new ATOM 0 HA SER A 10 -5.223 7.085 0.281 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.219 7.065 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.377 6.008 0.455 1.00 0.00 H new ATOM 0 HG SER A 10 -6.237 4.957 2.832 1.00 0.00 H new ATOM 132 N PRO A 11 -4.007 8.051 2.207 1.00 0.00 N ATOM 133 CA PRO A 11 -3.256 8.660 3.308 1.00 0.00 C ATOM 134 C PRO A 11 -4.143 9.046 4.491 1.00 0.00 C ATOM 135 O PRO A 11 -3.806 8.779 5.642 1.00 0.00 O ATOM 136 CB PRO A 11 -2.640 9.911 2.673 1.00 0.00 C ATOM 137 CG PRO A 11 -3.516 10.219 1.508 1.00 0.00 C ATOM 138 CD PRO A 11 -4.002 8.895 0.999 1.00 0.00 C ATOM 0 HA PRO A 11 -2.524 7.967 3.723 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.615 10.741 3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.612 9.729 2.358 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.351 10.854 1.804 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.965 10.756 0.736 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.996 8.973 0.558 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.343 8.493 0.230 1.00 0.00 H new ATOM 146 N TRP A 12 -5.271 9.686 4.204 1.00 0.00 N ATOM 147 CA TRP A 12 -6.185 10.112 5.255 1.00 0.00 C ATOM 148 C TRP A 12 -7.234 9.045 5.541 1.00 0.00 C ATOM 149 O TRP A 12 -7.409 8.627 6.684 1.00 0.00 O ATOM 150 CB TRP A 12 -6.876 11.425 4.875 1.00 0.00 C ATOM 151 CG TRP A 12 -5.921 12.539 4.569 1.00 0.00 C ATOM 152 CD1 TRP A 12 -5.230 13.295 5.470 1.00 0.00 C ATOM 153 CD2 TRP A 12 -5.572 13.039 3.272 1.00 0.00 C ATOM 154 NE1 TRP A 12 -4.459 14.224 4.813 1.00 0.00 N ATOM 155 CE2 TRP A 12 -4.655 14.088 3.463 1.00 0.00 C ATOM 156 CE3 TRP A 12 -5.942 12.696 1.967 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -4.103 14.797 2.400 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -5.395 13.402 0.913 1.00 0.00 C ATOM 159 CH2 TRP A 12 -4.482 14.442 1.134 1.00 0.00 C ATOM 0 H TRP A 12 -5.572 9.920 3.258 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.594 10.269 6.157 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.511 11.253 4.006 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.529 11.732 5.692 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.281 13.180 6.543 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.842 14.904 5.257 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.642 11.894 1.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.400 15.599 2.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.676 13.148 -0.098 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.070 14.973 0.289 1.00 0.00 H new ATOM 170 N SER A 13 -7.935 8.613 4.498 1.00 0.00 N ATOM 171 CA SER A 13 -8.974 7.603 4.639 1.00 0.00 C ATOM 172 C SER A 13 -9.490 7.182 3.267 1.00 0.00 C ATOM 173 O SER A 13 -9.501 7.981 2.328 1.00 0.00 O ATOM 174 CB SER A 13 -10.130 8.141 5.493 1.00 0.00 C ATOM 175 OG SER A 13 -11.030 7.106 5.854 1.00 0.00 O ATOM 0 H SER A 13 -7.801 8.948 3.544 1.00 0.00 H new ATOM 0 HA SER A 13 -8.546 6.733 5.137 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.732 8.610 6.393 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.664 8.914 4.940 1.00 0.00 H new ATOM 0 HG SER A 13 -11.755 7.478 6.399 1.00 0.00 H new ATOM 181 N GLY A 14 -9.902 5.927 3.161 1.00 0.00 N ATOM 182 CA GLY A 14 -10.411 5.401 1.913 1.00 0.00 C ATOM 183 C GLY A 14 -10.509 3.892 1.952 1.00 0.00 C ATOM 184 O GLY A 14 -10.646 3.308 3.030 1.00 0.00 O ATOM 0 H GLY A 14 -9.892 5.256 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.394 5.826 1.711 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.758 5.704 1.095 1.00 0.00 H new ATOM 188 N ASP A 15 -10.423 3.255 0.792 1.00 0.00 N ATOM 189 CA ASP A 15 -10.490 1.802 0.722 1.00 0.00 C ATOM 190 C ASP A 15 -9.191 1.188 1.218 1.00 0.00 C ATOM 191 O ASP A 15 -8.101 1.670 0.910 1.00 0.00 O ATOM 192 CB ASP A 15 -10.775 1.310 -0.701 1.00 0.00 C ATOM 193 CG ASP A 15 -12.151 1.708 -1.213 1.00 0.00 C ATOM 194 OD1 ASP A 15 -12.321 2.860 -1.655 1.00 0.00 O ATOM 195 OD2 ASP A 15 -13.074 0.862 -1.194 1.00 0.00 O ATOM 0 H ASP A 15 -10.307 3.719 -0.109 1.00 0.00 H new ATOM 0 HA ASP A 15 -11.315 1.487 1.362 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.016 1.708 -1.374 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.686 0.224 -0.727 1.00 0.00 H new ATOM 200 N SER A 16 -9.317 0.123 1.982 1.00 0.00 N ATOM 201 CA SER A 16 -8.167 -0.576 2.525 1.00 0.00 C ATOM 202 C SER A 16 -7.604 -1.550 1.496 1.00 0.00 C ATOM 203 O SER A 16 -8.313 -1.975 0.590 1.00 0.00 O ATOM 204 CB SER A 16 -8.570 -1.315 3.799 1.00 0.00 C ATOM 205 OG SER A 16 -9.209 -0.433 4.706 1.00 0.00 O ATOM 0 H SER A 16 -10.215 -0.283 2.244 1.00 0.00 H new ATOM 0 HA SER A 16 -7.390 0.149 2.768 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.239 -2.139 3.552 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.688 -1.751 4.268 1.00 0.00 H new ATOM 0 HG SER A 16 -9.462 -0.923 5.516 1.00 0.00 H new ATOM 211 N CYS A 17 -6.334 -1.892 1.631 1.00 0.00 N ATOM 212 CA CYS A 17 -5.686 -2.815 0.707 1.00 0.00 C ATOM 213 C CYS A 17 -6.329 -4.198 0.786 1.00 0.00 C ATOM 214 O CYS A 17 -6.707 -4.648 1.870 1.00 0.00 O ATOM 215 CB CYS A 17 -4.199 -2.944 1.042 1.00 0.00 C ATOM 216 SG CYS A 17 -3.325 -1.357 1.230 1.00 0.00 S ATOM 0 H CYS A 17 -5.727 -1.544 2.373 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.805 -2.417 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.096 -3.512 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.712 -3.522 0.257 1.00 0.00 H new ATOM 221 N CYS A 18 -6.426 -4.880 -0.352 1.00 0.00 N ATOM 222 CA CYS A 18 -6.985 -6.223 -0.386 1.00 0.00 C ATOM 223 C CYS A 18 -6.093 -7.131 0.434 1.00 0.00 C ATOM 224 O CYS A 18 -4.879 -6.948 0.469 1.00 0.00 O ATOM 225 CB CYS A 18 -7.082 -6.766 -1.816 1.00 0.00 C ATOM 226 SG CYS A 18 -8.093 -5.769 -2.968 1.00 0.00 S ATOM 0 H CYS A 18 -6.125 -4.524 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.995 -6.189 0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.075 -6.850 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.495 -7.774 -1.776 1.00 0.00 H new ATOM 231 N LYS A 19 -6.686 -8.092 1.102 1.00 0.00 N ATOM 232 CA LYS A 19 -5.919 -8.996 1.928 1.00 0.00 C ATOM 233 C LYS A 19 -5.236 -10.049 1.066 1.00 0.00 C ATOM 234 O LYS A 19 -5.771 -10.468 0.041 1.00 0.00 O ATOM 235 CB LYS A 19 -6.818 -9.669 2.960 1.00 0.00 C ATOM 236 CG LYS A 19 -7.909 -8.759 3.509 1.00 0.00 C ATOM 237 CD LYS A 19 -8.803 -9.486 4.500 1.00 0.00 C ATOM 238 CE LYS A 19 -9.528 -10.657 3.854 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.398 -11.378 4.825 1.00 0.00 N ATOM 0 H LYS A 19 -7.691 -8.268 1.091 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.156 -8.420 2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.282 -10.546 2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.204 -10.024 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.453 -7.897 3.995 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.513 -8.378 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.202 -9.847 5.335 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.533 -8.788 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.134 -10.295 3.024 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.798 -11.350 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.874 -12.168 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.817 -11.746 5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.112 -10.723 5.204 1.00 0.00 H new ATOM 253 N PRO A 20 -4.030 -10.470 1.464 1.00 0.00 N ATOM 254 CA PRO A 20 -3.382 -9.987 2.668 1.00 0.00 C ATOM 255 C PRO A 20 -2.326 -8.904 2.405 1.00 0.00 C ATOM 256 O PRO A 20 -1.364 -8.781 3.167 1.00 0.00 O ATOM 257 CB PRO A 20 -2.716 -11.265 3.170 1.00 0.00 C ATOM 258 CG PRO A 20 -2.355 -12.028 1.926 1.00 0.00 C ATOM 259 CD PRO A 20 -3.201 -11.475 0.795 1.00 0.00 C ATOM 0 HA PRO A 20 -4.077 -9.510 3.358 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.832 -11.041 3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.391 -11.840 3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.294 -11.917 1.702 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.543 -13.093 2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.587 -11.034 0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.807 -12.251 0.327 1.00 0.00 H new ATOM 267 N TYR A 21 -2.500 -8.131 1.333 1.00 0.00 N ATOM 268 CA TYR A 21 -1.549 -7.074 0.984 1.00 0.00 C ATOM 269 C TYR A 21 -1.518 -5.977 2.041 1.00 0.00 C ATOM 270 O TYR A 21 -2.494 -5.751 2.758 1.00 0.00 O ATOM 271 CB TYR A 21 -1.855 -6.469 -0.394 1.00 0.00 C ATOM 272 CG TYR A 21 -1.898 -7.490 -1.511 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.003 -8.314 -1.698 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.829 -7.626 -2.381 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.034 -9.244 -2.719 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.853 -8.553 -3.402 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.955 -9.359 -3.569 1.00 0.00 C ATOM 278 OH TYR A 21 -1.977 -10.283 -4.586 1.00 0.00 O ATOM 0 H TYR A 21 -3.289 -8.216 0.692 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.564 -7.540 0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.814 -5.952 -0.349 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.099 -5.719 -0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.850 -8.225 -1.034 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.039 -6.995 -2.258 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.899 -9.877 -2.850 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.008 -8.646 -4.069 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.139 -10.233 -5.092 1.00 0.00 H new ATOM 288 N LEU A 22 -0.380 -5.310 2.135 1.00 0.00 N ATOM 289 CA LEU A 22 -0.185 -4.244 3.104 1.00 0.00 C ATOM 290 C LEU A 22 0.414 -3.018 2.424 1.00 0.00 C ATOM 291 O LEU A 22 1.277 -3.148 1.555 1.00 0.00 O ATOM 292 CB LEU A 22 0.748 -4.734 4.217 1.00 0.00 C ATOM 293 CG LEU A 22 1.047 -3.720 5.323 1.00 0.00 C ATOM 294 CD1 LEU A 22 -0.193 -3.463 6.161 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.192 -4.209 6.196 1.00 0.00 C ATOM 0 H LEU A 22 0.432 -5.491 1.545 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.148 -3.968 3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.307 -5.621 4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.691 -5.042 3.766 1.00 0.00 H new ATOM 0 HG LEU A 22 1.346 -2.780 4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.039 -2.739 6.942 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.986 -3.069 5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.524 -4.396 6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.392 -3.476 6.978 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.921 -5.161 6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.085 -4.341 5.585 1.00 0.00 H new ATOM 307 N CYS A 23 -0.039 -1.831 2.812 1.00 0.00 N ATOM 308 CA CYS A 23 0.480 -0.604 2.225 1.00 0.00 C ATOM 309 C CYS A 23 1.864 -0.306 2.780 1.00 0.00 C ATOM 310 O CYS A 23 2.044 -0.159 3.988 1.00 0.00 O ATOM 311 CB CYS A 23 -0.458 0.582 2.473 1.00 0.00 C ATOM 312 SG CYS A 23 -0.042 2.037 1.457 1.00 0.00 S ATOM 0 H CYS A 23 -0.757 -1.694 3.523 1.00 0.00 H new ATOM 0 HA CYS A 23 0.548 -0.751 1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.483 0.279 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.417 0.857 3.527 1.00 0.00 H new ATOM 317 N SER A 24 2.842 -0.236 1.892 1.00 0.00 N ATOM 318 CA SER A 24 4.210 0.030 2.288 1.00 0.00 C ATOM 319 C SER A 24 4.641 1.414 1.815 1.00 0.00 C ATOM 320 O SER A 24 4.518 1.738 0.633 1.00 0.00 O ATOM 321 CB SER A 24 5.125 -1.048 1.702 1.00 0.00 C ATOM 322 OG SER A 24 5.055 -1.056 0.287 1.00 0.00 O ATOM 0 H SER A 24 2.710 -0.361 0.888 1.00 0.00 H new ATOM 0 HA SER A 24 4.282 0.008 3.375 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.153 -0.870 2.018 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.837 -2.025 2.090 1.00 0.00 H new ATOM 0 HG SER A 24 4.811 -0.163 -0.033 1.00 0.00 H new ATOM 328 N CYS A 25 5.139 2.222 2.737 1.00 0.00 N ATOM 329 CA CYS A 25 5.588 3.570 2.417 1.00 0.00 C ATOM 330 C CYS A 25 7.109 3.614 2.316 1.00 0.00 C ATOM 331 O CYS A 25 7.779 4.203 3.164 1.00 0.00 O ATOM 332 CB CYS A 25 5.106 4.561 3.479 1.00 0.00 C ATOM 333 SG CYS A 25 3.304 4.545 3.760 1.00 0.00 S ATOM 0 H CYS A 25 5.243 1.967 3.719 1.00 0.00 H new ATOM 0 HA CYS A 25 5.163 3.853 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.610 4.341 4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.407 5.566 3.184 1.00 0.00 H new ATOM 338 N ILE A 26 7.655 2.980 1.285 1.00 0.00 N ATOM 339 CA ILE A 26 9.099 2.958 1.093 1.00 0.00 C ATOM 340 C ILE A 26 9.591 4.247 0.438 1.00 0.00 C ATOM 341 O ILE A 26 8.837 5.206 0.282 1.00 0.00 O ATOM 342 CB ILE A 26 9.588 1.726 0.281 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.881 1.606 -1.083 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.404 0.451 1.096 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.489 1.004 -1.027 1.00 0.00 C ATOM 0 H ILE A 26 7.124 2.478 0.574 1.00 0.00 H new ATOM 0 HA ILE A 26 9.531 2.877 2.091 1.00 0.00 H new ATOM 0 HB ILE A 26 10.649 1.870 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.815 2.598 -1.531 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.498 0.998 -1.744 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.750 -0.405 0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.981 0.522 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.349 0.323 1.337 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.071 0.960 -2.033 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.544 -0.003 -0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.850 1.622 -0.396 1.00 0.00 H new ATOM 357 N PHE A 27 10.866 4.273 0.087 1.00 0.00 N ATOM 358 CA PHE A 27 11.475 5.454 -0.522 1.00 0.00 C ATOM 359 C PHE A 27 11.287 5.476 -2.035 1.00 0.00 C ATOM 360 O PHE A 27 10.894 6.489 -2.607 1.00 0.00 O ATOM 361 CB PHE A 27 12.970 5.499 -0.204 1.00 0.00 C ATOM 362 CG PHE A 27 13.295 5.687 1.256 1.00 0.00 C ATOM 363 CD1 PHE A 27 12.943 4.730 2.196 1.00 0.00 C ATOM 364 CD2 PHE A 27 13.965 6.822 1.683 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.249 4.904 3.533 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.276 7.001 3.018 1.00 0.00 C ATOM 367 CZ PHE A 27 13.916 6.041 3.944 1.00 0.00 C ATOM 0 H PHE A 27 11.506 3.488 0.212 1.00 0.00 H new ATOM 0 HA PHE A 27 10.975 6.327 -0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.430 4.573 -0.549 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.425 6.311 -0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.423 3.838 1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.248 7.576 0.964 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.967 4.152 4.255 1.00 0.00 H new ATOM 0 HE2 PHE A 27 14.800 7.890 3.337 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.156 6.180 4.988 1.00 0.00 H new ATOM 377 N PHE A 28 11.602 4.356 -2.677 1.00 0.00 N ATOM 378 CA PHE A 28 11.501 4.239 -4.131 1.00 0.00 C ATOM 379 C PHE A 28 10.054 4.324 -4.602 1.00 0.00 C ATOM 380 O PHE A 28 9.782 4.703 -5.740 1.00 0.00 O ATOM 381 CB PHE A 28 12.130 2.927 -4.612 1.00 0.00 C ATOM 382 CG PHE A 28 13.632 2.887 -4.506 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.268 3.066 -3.287 1.00 0.00 C ATOM 384 CD2 PHE A 28 14.409 2.673 -5.634 1.00 0.00 C ATOM 385 CE1 PHE A 28 15.646 3.031 -3.195 1.00 0.00 C ATOM 386 CE2 PHE A 28 15.787 2.637 -5.549 1.00 0.00 C ATOM 387 CZ PHE A 28 16.407 2.817 -4.328 1.00 0.00 C ATOM 0 H PHE A 28 11.932 3.510 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 28 12.048 5.077 -4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.714 2.103 -4.032 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.846 2.760 -5.651 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.679 3.235 -2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 28 13.930 2.533 -6.592 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.128 3.171 -2.239 1.00 0.00 H new ATOM 0 HE2 PHE A 28 16.379 2.468 -6.436 1.00 0.00 H new ATOM 0 HZ PHE A 28 17.484 2.791 -4.259 1.00 0.00 H new ATOM 397 N TYR A 29 9.134 3.970 -3.723 1.00 0.00 N ATOM 398 CA TYR A 29 7.715 4.007 -4.044 1.00 0.00 C ATOM 399 C TYR A 29 6.930 4.545 -2.860 1.00 0.00 C ATOM 400 O TYR A 29 7.206 4.182 -1.721 1.00 0.00 O ATOM 401 CB TYR A 29 7.184 2.611 -4.406 1.00 0.00 C ATOM 402 CG TYR A 29 7.774 2.017 -5.668 1.00 0.00 C ATOM 403 CD1 TYR A 29 8.996 1.354 -5.646 1.00 0.00 C ATOM 404 CD2 TYR A 29 7.107 2.120 -6.881 1.00 0.00 C ATOM 405 CE1 TYR A 29 9.533 0.811 -6.798 1.00 0.00 C ATOM 406 CE2 TYR A 29 7.637 1.581 -8.035 1.00 0.00 C ATOM 407 CZ TYR A 29 8.850 0.927 -7.989 1.00 0.00 C ATOM 408 OH TYR A 29 9.378 0.386 -9.136 1.00 0.00 O ATOM 0 H TYR A 29 9.343 3.652 -2.777 1.00 0.00 H new ATOM 0 HA TYR A 29 7.588 4.661 -4.907 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.383 1.935 -3.575 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.101 2.667 -4.519 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.534 1.262 -4.714 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.156 2.631 -6.922 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.483 0.298 -6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.104 1.671 -8.970 1.00 0.00 H new ATOM 0 HH TYR A 29 8.771 0.555 -9.887 1.00 0.00 H new ATOM 418 N PRO A 30 5.938 5.411 -3.111 1.00 0.00 N ATOM 419 CA PRO A 30 5.108 5.986 -2.048 1.00 0.00 C ATOM 420 C PRO A 30 4.268 4.922 -1.344 1.00 0.00 C ATOM 421 O PRO A 30 4.403 3.726 -1.624 1.00 0.00 O ATOM 422 CB PRO A 30 4.209 6.980 -2.788 1.00 0.00 C ATOM 423 CG PRO A 30 4.191 6.505 -4.200 1.00 0.00 C ATOM 424 CD PRO A 30 5.538 5.890 -4.445 1.00 0.00 C ATOM 0 HA PRO A 30 5.707 6.447 -1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.205 6.996 -2.364 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.601 7.995 -2.718 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.395 5.777 -4.357 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.008 7.331 -4.887 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.483 5.074 -5.166 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.247 6.618 -4.841 1.00 0.00 H new ATOM 432 N CYS A 31 3.400 5.358 -0.440 1.00 0.00 N ATOM 433 CA CYS A 31 2.537 4.444 0.296 1.00 0.00 C ATOM 434 C CYS A 31 1.658 3.653 -0.662 1.00 0.00 C ATOM 435 O CYS A 31 0.647 4.145 -1.145 1.00 0.00 O ATOM 436 CB CYS A 31 1.668 5.215 1.289 1.00 0.00 C ATOM 437 SG CYS A 31 2.611 6.062 2.601 1.00 0.00 S ATOM 0 H CYS A 31 3.275 6.341 -0.199 1.00 0.00 H new ATOM 0 HA CYS A 31 3.167 3.747 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.080 5.954 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.963 4.524 1.751 1.00 0.00 H new ATOM 442 N SER A 32 2.054 2.425 -0.940 1.00 0.00 N ATOM 443 CA SER A 32 1.304 1.586 -1.849 1.00 0.00 C ATOM 444 C SER A 32 1.228 0.153 -1.340 1.00 0.00 C ATOM 445 O SER A 32 2.212 -0.388 -0.833 1.00 0.00 O ATOM 446 CB SER A 32 1.950 1.636 -3.235 1.00 0.00 C ATOM 447 OG SER A 32 3.369 1.593 -3.136 1.00 0.00 O ATOM 0 H SER A 32 2.889 1.989 -0.549 1.00 0.00 H new ATOM 0 HA SER A 32 0.283 1.962 -1.914 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.598 0.797 -3.835 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.645 2.547 -3.750 1.00 0.00 H new ATOM 0 HG SER A 32 3.694 2.424 -2.730 1.00 0.00 H new ATOM 453 N CYS A 33 0.053 -0.450 -1.475 1.00 0.00 N ATOM 454 CA CYS A 33 -0.170 -1.815 -1.042 1.00 0.00 C ATOM 455 C CYS A 33 0.666 -2.755 -1.876 1.00 0.00 C ATOM 456 O CYS A 33 0.619 -2.709 -3.109 1.00 0.00 O ATOM 457 CB CYS A 33 -1.646 -2.196 -1.164 1.00 0.00 C ATOM 458 SG CYS A 33 -2.800 -0.873 -0.669 1.00 0.00 S ATOM 0 H CYS A 33 -0.767 -0.004 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 33 0.120 -1.894 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.854 -2.477 -2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.835 -3.077 -0.550 1.00 0.00 H new ATOM 463 N ARG A 34 1.426 -3.588 -1.183 1.00 0.00 N ATOM 464 CA ARG A 34 2.302 -4.572 -1.794 1.00 0.00 C ATOM 465 C ARG A 34 2.035 -5.912 -1.128 1.00 0.00 C ATOM 466 O ARG A 34 1.403 -5.948 -0.068 1.00 0.00 O ATOM 467 CB ARG A 34 3.774 -4.173 -1.596 1.00 0.00 C ATOM 468 CG ARG A 34 4.097 -2.758 -2.044 1.00 0.00 C ATOM 469 CD ARG A 34 4.108 -2.621 -3.556 1.00 0.00 C ATOM 470 NE ARG A 34 4.152 -1.217 -3.965 1.00 0.00 N ATOM 471 CZ ARG A 34 4.408 -0.800 -5.204 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.735 -1.671 -6.153 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.349 0.496 -5.483 1.00 0.00 N ATOM 0 H ARG A 34 1.451 -3.599 -0.163 1.00 0.00 H new ATOM 0 HA ARG A 34 2.109 -4.632 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.029 -4.276 -0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.406 -4.870 -2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.363 -2.070 -1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.070 -2.467 -1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.971 -3.148 -3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.219 -3.095 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 34 3.974 -0.509 -3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.791 -2.666 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.930 -1.345 -7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.109 1.165 -4.751 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.544 0.823 -6.429 1.00 0.00 H new ATOM 487 N PRO A 35 2.492 -7.025 -1.725 1.00 0.00 N ATOM 488 CA PRO A 35 2.286 -8.359 -1.157 1.00 0.00 C ATOM 489 C PRO A 35 2.713 -8.430 0.305 1.00 0.00 C ATOM 490 O PRO A 35 3.575 -7.670 0.751 1.00 0.00 O ATOM 491 CB PRO A 35 3.177 -9.267 -2.000 1.00 0.00 C ATOM 492 CG PRO A 35 3.412 -8.538 -3.279 1.00 0.00 C ATOM 493 CD PRO A 35 3.235 -7.070 -2.997 1.00 0.00 C ATOM 0 HA PRO A 35 1.233 -8.641 -1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.118 -9.473 -1.490 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.695 -10.228 -2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.415 -8.738 -3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.711 -8.869 -4.045 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.196 -6.563 -2.913 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.683 -6.576 -3.797 1.00 0.00 H new ATOM 501 N LYS A 36 2.115 -9.341 1.053 1.00 0.00 N ATOM 502 CA LYS A 36 2.453 -9.486 2.456 1.00 0.00 C ATOM 503 C LYS A 36 3.768 -10.237 2.569 1.00 0.00 C ATOM 504 O LYS A 36 3.864 -11.395 2.169 1.00 0.00 O ATOM 505 CB LYS A 36 1.344 -10.237 3.192 1.00 0.00 C ATOM 506 CG LYS A 36 1.409 -10.096 4.703 1.00 0.00 C ATOM 507 CD LYS A 36 0.287 -10.864 5.380 1.00 0.00 C ATOM 508 CE LYS A 36 0.129 -10.451 6.834 1.00 0.00 C ATOM 509 NZ LYS A 36 -0.280 -9.025 6.961 1.00 0.00 N ATOM 0 H LYS A 36 1.400 -9.985 0.716 1.00 0.00 H new ATOM 0 HA LYS A 36 2.556 -8.502 2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.378 -9.873 2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.399 -11.294 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 36 2.371 -10.461 5.063 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.346 -9.042 4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.648 -10.690 4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.491 -11.933 5.324 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.615 -11.087 7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.070 -10.608 7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.746 -8.878 7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.561 -8.416 6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.941 -8.784 6.195 1.00 0.00 H new ATOM 523 N GLY A 37 4.781 -9.550 3.072 1.00 0.00 N ATOM 524 CA GLY A 37 6.096 -10.148 3.180 1.00 0.00 C ATOM 525 C GLY A 37 6.844 -10.020 1.871 1.00 0.00 C ATOM 526 O GLY A 37 7.404 -10.991 1.364 1.00 0.00 O ATOM 0 H GLY A 37 4.717 -8.589 3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.659 -9.662 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.003 -11.200 3.451 1.00 0.00 H new ATOM 530 N TRP A 38 6.822 -8.807 1.327 1.00 0.00 N ATOM 531 CA TRP A 38 7.476 -8.503 0.062 1.00 0.00 C ATOM 532 C TRP A 38 8.996 -8.514 0.223 1.00 0.00 C ATOM 533 O TRP A 38 9.700 -8.631 -0.803 1.00 0.00 O ATOM 534 CB TRP A 38 6.994 -7.134 -0.453 1.00 0.00 C ATOM 535 CG TRP A 38 7.477 -5.970 0.370 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.667 -5.318 0.232 1.00 0.00 C ATOM 537 CD2 TRP A 38 6.798 -5.334 1.463 1.00 0.00 C ATOM 538 NE1 TRP A 38 8.774 -4.321 1.169 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.642 -4.312 1.938 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.563 -5.528 2.089 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.290 -3.490 3.006 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.215 -4.712 3.149 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.077 -3.705 3.598 1.00 0.00 C ATOM 544 OXT TRP A 38 9.470 -8.390 1.375 1.00 0.00 O ATOM 0 H TRP A 38 6.350 -8.009 1.752 1.00 0.00 H new ATOM 0 HA TRP A 38 7.211 -9.269 -0.666 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.331 -7.004 -1.481 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.904 -7.126 -0.471 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.417 -5.553 -0.508 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.568 -3.690 1.275 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.892 -6.303 1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.952 -2.711 3.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.263 -4.854 3.639 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.777 -3.085 4.430 1.00 0.00 H new