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+ 156:sc= 0.767 (180deg=0.33) USER MOD Single : A 1 LYS NZ :NH3+ -135:sc= -1.47 (180deg=-4.17!) USER MOD Single : A 10 SER OG : rot -110:sc= -1.15 USER MOD Single : A 13 SER OG : rot -10:sc= 0.87 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc=-0.00323 (180deg=-0.0722) USER MOD Single : A 21 TYR OH : rot -29:sc= 1.25 USER MOD Single : A 24 SER OG : rot 170:sc= -0.635 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -67:sc= -0.731 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.045 -0.420 -2.791 1.00 0.00 N ATOM 2 CA LYS A 1 -13.286 -1.646 -3.136 1.00 0.00 C ATOM 3 C LYS A 1 -12.014 -1.716 -2.315 1.00 0.00 C ATOM 4 O LYS A 1 -11.888 -1.028 -1.308 1.00 0.00 O ATOM 5 CB LYS A 1 -12.998 -1.645 -4.653 1.00 0.00 C ATOM 6 CG LYS A 1 -12.525 -0.309 -5.231 1.00 0.00 C ATOM 7 CD LYS A 1 -11.031 -0.086 -5.034 1.00 0.00 C ATOM 8 CE LYS A 1 -10.556 1.194 -5.713 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.213 2.412 -5.156 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.661 -0.158 -3.587 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.626 -0.597 -1.947 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.381 0.356 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.871 -2.535 -2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.241 -2.400 -4.862 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.904 -1.948 -5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.757 -0.274 -6.295 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.076 0.504 -4.758 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.808 -0.036 -3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.480 -0.937 -5.436 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.476 1.283 -5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.759 1.132 -6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.514 3.031 -5.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.043 2.133 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.540 2.922 -4.548 1.00 0.00 H new ATOM 25 N CYS A 2 -11.080 -2.537 -2.739 1.00 0.00 N ATOM 26 CA CYS A 2 -9.824 -2.665 -2.026 1.00 0.00 C ATOM 27 C CYS A 2 -8.655 -2.450 -2.969 1.00 0.00 C ATOM 28 O CYS A 2 -8.779 -2.620 -4.184 1.00 0.00 O ATOM 29 CB CYS A 2 -9.712 -4.017 -1.317 1.00 0.00 C ATOM 30 SG CYS A 2 -9.738 -5.467 -2.415 1.00 0.00 S ATOM 0 H CYS A 2 -11.163 -3.124 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.797 -1.893 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.786 -4.033 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.532 -4.105 -0.604 1.00 0.00 H new ATOM 35 N LEU A 3 -7.537 -2.050 -2.401 1.00 0.00 N ATOM 36 CA LEU A 3 -6.332 -1.780 -3.162 1.00 0.00 C ATOM 37 C LEU A 3 -5.521 -3.057 -3.362 1.00 0.00 C ATOM 38 O LEU A 3 -5.158 -3.721 -2.397 1.00 0.00 O ATOM 39 CB LEU A 3 -5.500 -0.738 -2.426 1.00 0.00 C ATOM 40 CG LEU A 3 -6.219 0.585 -2.153 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.317 1.532 -1.382 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.680 1.228 -3.453 1.00 0.00 C ATOM 0 H LEU A 3 -7.436 -1.902 -1.397 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.609 -1.400 -4.145 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.174 -1.160 -1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.602 -0.533 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.099 0.375 -1.546 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.845 2.467 -1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.040 1.077 -0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.417 1.732 -1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.188 2.167 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.816 1.423 -4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.366 0.556 -3.968 1.00 0.00 H new ATOM 54 N ALA A 4 -5.237 -3.400 -4.609 1.00 0.00 N ATOM 55 CA ALA A 4 -4.475 -4.608 -4.905 1.00 0.00 C ATOM 56 C ALA A 4 -2.985 -4.393 -4.667 1.00 0.00 C ATOM 57 O ALA A 4 -2.579 -3.425 -4.023 1.00 0.00 O ATOM 58 CB ALA A 4 -4.730 -5.048 -6.339 1.00 0.00 C ATOM 0 H ALA A 4 -5.520 -2.864 -5.429 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.808 -5.396 -4.229 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.157 -5.951 -6.550 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.792 -5.253 -6.473 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.424 -4.256 -7.022 1.00 0.00 H new ATOM 64 N GLU A 5 -2.172 -5.298 -5.186 1.00 0.00 N ATOM 65 CA GLU A 5 -0.736 -5.197 -5.023 1.00 0.00 C ATOM 66 C GLU A 5 -0.165 -4.100 -5.906 1.00 0.00 C ATOM 67 O GLU A 5 -0.503 -3.984 -7.084 1.00 0.00 O ATOM 68 CB GLU A 5 -0.057 -6.537 -5.289 1.00 0.00 C ATOM 69 CG GLU A 5 -0.572 -7.270 -6.511 1.00 0.00 C ATOM 70 CD GLU A 5 -0.052 -8.689 -6.569 1.00 0.00 C ATOM 71 OE1 GLU A 5 1.178 -8.865 -6.674 1.00 0.00 O ATOM 72 OE2 GLU A 5 -0.874 -9.624 -6.474 1.00 0.00 O ATOM 0 H GLU A 5 -2.483 -6.108 -5.722 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.533 -4.927 -3.987 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.014 -6.371 -5.405 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.188 -7.176 -4.416 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.662 -7.282 -6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.271 -6.734 -7.411 1.00 0.00 H new ATOM 79 N ALA A 6 0.664 -3.276 -5.280 1.00 0.00 N ATOM 80 CA ALA A 6 1.299 -2.125 -5.908 1.00 0.00 C ATOM 81 C ALA A 6 0.269 -1.043 -6.186 1.00 0.00 C ATOM 82 O ALA A 6 0.351 -0.330 -7.183 1.00 0.00 O ATOM 83 CB ALA A 6 2.048 -2.518 -7.177 1.00 0.00 C ATOM 0 H ALA A 6 0.920 -3.392 -4.299 1.00 0.00 H new ATOM 0 HA ALA A 6 2.039 -1.726 -5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.508 -1.633 -7.617 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.822 -3.246 -6.932 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.350 -2.957 -7.890 1.00 0.00 H new ATOM 89 N ALA A 7 -0.699 -0.919 -5.284 1.00 0.00 N ATOM 90 CA ALA A 7 -1.741 0.091 -5.441 1.00 0.00 C ATOM 91 C ALA A 7 -1.526 1.248 -4.477 1.00 0.00 C ATOM 92 O ALA A 7 -1.302 1.031 -3.290 1.00 0.00 O ATOM 93 CB ALA A 7 -3.117 -0.521 -5.238 1.00 0.00 C ATOM 0 H ALA A 7 -0.785 -1.496 -4.447 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.683 0.479 -6.458 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.879 0.249 -5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.277 -1.309 -5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.183 -0.942 -4.235 1.00 0.00 H new ATOM 99 N ASP A 8 -1.593 2.470 -4.995 1.00 0.00 N ATOM 100 CA ASP A 8 -1.404 3.672 -4.180 1.00 0.00 C ATOM 101 C ASP A 8 -2.489 3.761 -3.106 1.00 0.00 C ATOM 102 O ASP A 8 -3.677 3.594 -3.399 1.00 0.00 O ATOM 103 CB ASP A 8 -1.440 4.918 -5.069 1.00 0.00 C ATOM 104 CG ASP A 8 -0.887 6.156 -4.383 1.00 0.00 C ATOM 105 OD1 ASP A 8 -0.302 6.024 -3.288 1.00 0.00 O ATOM 106 OD2 ASP A 8 -1.011 7.257 -4.959 1.00 0.00 O ATOM 0 H ASP A 8 -1.778 2.658 -5.980 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.432 3.614 -3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.867 4.726 -5.976 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.468 5.109 -5.376 1.00 0.00 H new ATOM 111 N CYS A 9 -2.079 4.009 -1.872 1.00 0.00 N ATOM 112 CA CYS A 9 -3.015 4.107 -0.760 1.00 0.00 C ATOM 113 C CYS A 9 -3.527 5.531 -0.607 1.00 0.00 C ATOM 114 O CYS A 9 -2.865 6.492 -0.990 1.00 0.00 O ATOM 115 CB CYS A 9 -2.371 3.664 0.553 1.00 0.00 C ATOM 116 SG CYS A 9 -1.381 2.136 0.437 1.00 0.00 S ATOM 0 H CYS A 9 -1.102 4.147 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.849 3.443 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.732 4.468 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.155 3.517 1.296 1.00 0.00 H new ATOM 121 N SER A 10 -4.701 5.660 -0.020 1.00 0.00 N ATOM 122 CA SER A 10 -5.293 6.963 0.208 1.00 0.00 C ATOM 123 C SER A 10 -4.661 7.612 1.438 1.00 0.00 C ATOM 124 O SER A 10 -4.573 6.990 2.496 1.00 0.00 O ATOM 125 CB SER A 10 -6.799 6.813 0.383 1.00 0.00 C ATOM 126 OG SER A 10 -7.346 6.044 -0.675 1.00 0.00 O ATOM 0 H SER A 10 -5.265 4.876 0.308 1.00 0.00 H new ATOM 0 HA SER A 10 -5.106 7.608 -0.651 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.014 6.334 1.338 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.268 7.796 0.407 1.00 0.00 H new ATOM 0 HG SER A 10 -7.887 6.621 -1.253 1.00 0.00 H new ATOM 132 N PRO A 11 -4.182 8.856 1.297 1.00 0.00 N ATOM 133 CA PRO A 11 -3.514 9.591 2.382 1.00 0.00 C ATOM 134 C PRO A 11 -4.383 9.791 3.625 1.00 0.00 C ATOM 135 O PRO A 11 -3.994 9.402 4.724 1.00 0.00 O ATOM 136 CB PRO A 11 -3.176 10.948 1.748 1.00 0.00 C ATOM 137 CG PRO A 11 -4.038 11.040 0.536 1.00 0.00 C ATOM 138 CD PRO A 11 -4.215 9.635 0.052 1.00 0.00 C ATOM 0 HA PRO A 11 -2.649 9.036 2.746 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.379 11.767 2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.120 11.007 1.485 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.999 11.495 0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.572 11.661 -0.229 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.157 9.506 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.419 9.339 -0.632 1.00 0.00 H new ATOM 146 N TRP A 12 -5.545 10.411 3.459 1.00 0.00 N ATOM 147 CA TRP A 12 -6.429 10.663 4.591 1.00 0.00 C ATOM 148 C TRP A 12 -7.402 9.512 4.808 1.00 0.00 C ATOM 149 O TRP A 12 -7.471 8.941 5.894 1.00 0.00 O ATOM 150 CB TRP A 12 -7.205 11.968 4.393 1.00 0.00 C ATOM 151 CG TRP A 12 -6.327 13.177 4.294 1.00 0.00 C ATOM 152 CD1 TRP A 12 -5.793 13.886 5.330 1.00 0.00 C ATOM 153 CD2 TRP A 12 -5.900 13.836 3.095 1.00 0.00 C ATOM 154 NE1 TRP A 12 -5.045 14.933 4.851 1.00 0.00 N ATOM 155 CE2 TRP A 12 -5.098 14.926 3.481 1.00 0.00 C ATOM 156 CE3 TRP A 12 -6.114 13.607 1.732 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -4.511 15.784 2.556 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -5.531 14.460 0.814 1.00 0.00 C ATOM 159 CH2 TRP A 12 -4.737 15.536 1.229 1.00 0.00 C ATOM 0 H TRP A 12 -5.895 10.746 2.561 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.802 10.752 5.478 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.806 11.890 3.487 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.898 12.099 5.224 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.938 13.657 6.375 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.533 15.606 5.421 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.724 12.779 1.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.899 16.615 2.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.691 14.294 -0.241 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.294 16.184 0.487 1.00 0.00 H new ATOM 170 N SER A 13 -8.158 9.182 3.772 1.00 0.00 N ATOM 171 CA SER A 13 -9.140 8.107 3.845 1.00 0.00 C ATOM 172 C SER A 13 -9.484 7.622 2.446 1.00 0.00 C ATOM 173 O SER A 13 -9.496 8.409 1.498 1.00 0.00 O ATOM 174 CB SER A 13 -10.416 8.584 4.553 1.00 0.00 C ATOM 175 OG SER A 13 -10.150 9.000 5.882 1.00 0.00 O ATOM 0 H SER A 13 -8.111 9.646 2.865 1.00 0.00 H new ATOM 0 HA SER A 13 -8.708 7.287 4.418 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.856 9.410 3.994 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.150 7.778 4.563 1.00 0.00 H new ATOM 0 HG SER A 13 -9.238 8.740 6.130 1.00 0.00 H new ATOM 181 N GLY A 14 -9.754 6.331 2.322 1.00 0.00 N ATOM 182 CA GLY A 14 -10.092 5.763 1.036 1.00 0.00 C ATOM 183 C GLY A 14 -10.317 4.271 1.121 1.00 0.00 C ATOM 184 O GLY A 14 -10.796 3.769 2.140 1.00 0.00 O ATOM 0 H GLY A 14 -9.745 5.665 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.991 6.244 0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.291 5.970 0.326 1.00 0.00 H new ATOM 188 N ASP A 15 -9.969 3.563 0.058 1.00 0.00 N ATOM 189 CA ASP A 15 -10.135 2.117 0.014 1.00 0.00 C ATOM 190 C ASP A 15 -9.010 1.420 0.764 1.00 0.00 C ATOM 191 O ASP A 15 -7.853 1.831 0.693 1.00 0.00 O ATOM 192 CB ASP A 15 -10.169 1.604 -1.430 1.00 0.00 C ATOM 193 CG ASP A 15 -11.276 2.216 -2.269 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.183 3.409 -2.606 1.00 0.00 O ATOM 195 OD2 ASP A 15 -12.223 1.487 -2.653 1.00 0.00 O ATOM 0 H ASP A 15 -9.569 3.967 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 15 -11.087 1.888 0.493 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.209 1.812 -1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.290 0.521 -1.419 1.00 0.00 H new ATOM 200 N SER A 16 -9.354 0.355 1.469 1.00 0.00 N ATOM 201 CA SER A 16 -8.379 -0.418 2.218 1.00 0.00 C ATOM 202 C SER A 16 -7.698 -1.428 1.297 1.00 0.00 C ATOM 203 O SER A 16 -8.268 -1.830 0.287 1.00 0.00 O ATOM 204 CB SER A 16 -9.067 -1.133 3.377 1.00 0.00 C ATOM 205 OG SER A 16 -9.846 -0.221 4.134 1.00 0.00 O ATOM 0 H SER A 16 -10.309 0.004 1.538 1.00 0.00 H new ATOM 0 HA SER A 16 -7.620 0.253 2.621 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.702 -1.931 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.320 -1.601 4.018 1.00 0.00 H new ATOM 0 HG SER A 16 -10.281 -0.697 4.872 1.00 0.00 H new ATOM 211 N CYS A 17 -6.483 -1.829 1.637 1.00 0.00 N ATOM 212 CA CYS A 17 -5.740 -2.791 0.825 1.00 0.00 C ATOM 213 C CYS A 17 -6.416 -4.164 0.845 1.00 0.00 C ATOM 214 O CYS A 17 -6.902 -4.608 1.886 1.00 0.00 O ATOM 215 CB CYS A 17 -4.310 -2.945 1.353 1.00 0.00 C ATOM 216 SG CYS A 17 -3.406 -1.381 1.593 1.00 0.00 S ATOM 0 H CYS A 17 -5.987 -1.506 2.468 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.721 -2.411 -0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.345 -3.477 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.748 -3.570 0.659 1.00 0.00 H new ATOM 221 N CYS A 18 -6.411 -4.842 -0.298 1.00 0.00 N ATOM 222 CA CYS A 18 -6.979 -6.180 -0.403 1.00 0.00 C ATOM 223 C CYS A 18 -6.145 -7.125 0.430 1.00 0.00 C ATOM 224 O CYS A 18 -4.932 -6.965 0.532 1.00 0.00 O ATOM 225 CB CYS A 18 -6.988 -6.679 -1.856 1.00 0.00 C ATOM 226 SG CYS A 18 -7.818 -5.588 -3.060 1.00 0.00 S ATOM 0 H CYS A 18 -6.018 -4.484 -1.168 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.009 -6.145 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.957 -6.826 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.473 -7.655 -1.883 1.00 0.00 H new ATOM 231 N LYS A 19 -6.783 -8.100 1.028 1.00 0.00 N ATOM 232 CA LYS A 19 -6.071 -9.053 1.845 1.00 0.00 C ATOM 233 C LYS A 19 -5.378 -10.088 0.966 1.00 0.00 C ATOM 234 O LYS A 19 -5.922 -10.507 -0.056 1.00 0.00 O ATOM 235 CB LYS A 19 -7.026 -9.729 2.826 1.00 0.00 C ATOM 236 CG LYS A 19 -8.165 -10.493 2.166 1.00 0.00 C ATOM 237 CD LYS A 19 -9.052 -11.172 3.197 1.00 0.00 C ATOM 238 CE LYS A 19 -10.099 -12.061 2.540 1.00 0.00 C ATOM 239 NZ LYS A 19 -11.005 -11.292 1.642 1.00 0.00 N ATOM 0 H LYS A 19 -7.789 -8.255 0.966 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.310 -8.524 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.458 -10.417 3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.447 -8.971 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.763 -9.808 1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.757 -11.241 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.437 -11.770 3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.547 -10.416 3.806 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.601 -12.844 1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.689 -12.556 3.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.772 -11.911 1.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.410 -10.488 2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.467 -10.939 0.825 1.00 0.00 H new ATOM 253 N PRO A 20 -4.157 -10.492 1.339 1.00 0.00 N ATOM 254 CA PRO A 20 -3.479 -10.024 2.534 1.00 0.00 C ATOM 255 C PRO A 20 -2.369 -8.998 2.259 1.00 0.00 C ATOM 256 O PRO A 20 -1.333 -9.020 2.925 1.00 0.00 O ATOM 257 CB PRO A 20 -2.866 -11.330 3.034 1.00 0.00 C ATOM 258 CG PRO A 20 -2.540 -12.105 1.783 1.00 0.00 C ATOM 259 CD PRO A 20 -3.328 -11.480 0.647 1.00 0.00 C ATOM 0 HA PRO A 20 -4.148 -9.505 3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.972 -11.145 3.629 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.563 -11.877 3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.471 -12.067 1.575 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.805 -13.156 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.675 -11.015 -0.092 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.932 -12.218 0.119 1.00 0.00 H new ATOM 267 N TYR A 21 -2.579 -8.106 1.295 1.00 0.00 N ATOM 268 CA TYR A 21 -1.578 -7.087 0.968 1.00 0.00 C ATOM 269 C TYR A 21 -1.486 -6.051 2.084 1.00 0.00 C ATOM 270 O TYR A 21 -2.401 -5.911 2.895 1.00 0.00 O ATOM 271 CB TYR A 21 -1.888 -6.406 -0.374 1.00 0.00 C ATOM 272 CG TYR A 21 -2.117 -7.384 -1.509 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.059 -8.091 -2.065 1.00 0.00 C ATOM 274 CD2 TYR A 21 -3.389 -7.600 -2.025 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.260 -8.985 -3.097 1.00 0.00 C ATOM 276 CE2 TYR A 21 -3.599 -8.492 -3.058 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.532 -9.182 -3.591 1.00 0.00 C ATOM 278 OH TYR A 21 -2.739 -10.075 -4.618 1.00 0.00 O ATOM 0 H TYR A 21 -3.426 -8.065 0.728 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.614 -7.586 0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.774 -5.781 -0.259 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.062 -5.744 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.060 -7.938 -1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.228 -7.061 -1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.425 -9.528 -3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.595 -8.648 -3.446 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.933 -10.127 -5.173 1.00 0.00 H new ATOM 288 N LEU A 22 -0.365 -5.349 2.135 1.00 0.00 N ATOM 289 CA LEU A 22 -0.136 -4.351 3.167 1.00 0.00 C ATOM 290 C LEU A 22 0.402 -3.054 2.569 1.00 0.00 C ATOM 291 O LEU A 22 1.308 -3.076 1.735 1.00 0.00 O ATOM 292 CB LEU A 22 0.860 -4.906 4.189 1.00 0.00 C ATOM 293 CG LEU A 22 1.222 -3.966 5.340 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.036 -3.786 6.272 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.428 -4.497 6.101 1.00 0.00 C ATOM 0 H LEU A 22 0.403 -5.453 1.471 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.085 -4.127 3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.448 -5.823 4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.776 -5.179 3.665 1.00 0.00 H new ATOM 0 HG LEU A 22 1.481 -2.992 4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.311 -3.114 7.085 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.801 -3.361 5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.254 -4.753 6.683 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.672 -3.816 6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.197 -5.482 6.507 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.280 -4.574 5.425 1.00 0.00 H new ATOM 307 N CYS A 23 -0.147 -1.927 3.009 1.00 0.00 N ATOM 308 CA CYS A 23 0.302 -0.628 2.527 1.00 0.00 C ATOM 309 C CYS A 23 1.674 -0.323 3.110 1.00 0.00 C ATOM 310 O CYS A 23 1.886 -0.440 4.317 1.00 0.00 O ATOM 311 CB CYS A 23 -0.694 0.477 2.898 1.00 0.00 C ATOM 312 SG CYS A 23 -0.303 2.101 2.162 1.00 0.00 S ATOM 0 H CYS A 23 -0.900 -1.887 3.696 1.00 0.00 H new ATOM 0 HA CYS A 23 0.366 -0.661 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.692 0.175 2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.723 0.578 3.983 1.00 0.00 H new ATOM 317 N SER A 24 2.607 0.042 2.251 1.00 0.00 N ATOM 318 CA SER A 24 3.957 0.337 2.682 1.00 0.00 C ATOM 319 C SER A 24 4.473 1.601 2.005 1.00 0.00 C ATOM 320 O SER A 24 4.407 1.736 0.783 1.00 0.00 O ATOM 321 CB SER A 24 4.853 -0.867 2.377 1.00 0.00 C ATOM 322 OG SER A 24 4.518 -1.441 1.129 1.00 0.00 O ATOM 0 H SER A 24 2.452 0.141 1.248 1.00 0.00 H new ATOM 0 HA SER A 24 3.967 0.520 3.756 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.898 -0.556 2.370 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.748 -1.613 3.165 1.00 0.00 H new ATOM 0 HG SER A 24 5.198 -2.101 0.879 1.00 0.00 H new ATOM 328 N CYS A 25 4.961 2.531 2.812 1.00 0.00 N ATOM 329 CA CYS A 25 5.476 3.798 2.311 1.00 0.00 C ATOM 330 C CYS A 25 6.999 3.766 2.241 1.00 0.00 C ATOM 331 O CYS A 25 7.677 4.389 3.057 1.00 0.00 O ATOM 332 CB CYS A 25 5.021 4.948 3.216 1.00 0.00 C ATOM 333 SG CYS A 25 3.249 4.903 3.651 1.00 0.00 S ATOM 0 H CYS A 25 5.012 2.431 3.826 1.00 0.00 H new ATOM 0 HA CYS A 25 5.083 3.957 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.609 4.928 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.238 5.894 2.719 1.00 0.00 H new ATOM 338 N ILE A 26 7.534 3.032 1.276 1.00 0.00 N ATOM 339 CA ILE A 26 8.980 2.931 1.120 1.00 0.00 C ATOM 340 C ILE A 26 9.537 4.131 0.355 1.00 0.00 C ATOM 341 O ILE A 26 8.839 5.115 0.122 1.00 0.00 O ATOM 342 CB ILE A 26 9.423 1.609 0.434 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.708 1.381 -0.911 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.198 0.430 1.371 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.308 0.804 -0.795 1.00 0.00 C ATOM 0 H ILE A 26 6.994 2.501 0.593 1.00 0.00 H new ATOM 0 HA ILE A 26 9.393 2.926 2.129 1.00 0.00 H new ATOM 0 HB ILE A 26 10.488 1.694 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.652 2.331 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.314 0.710 -1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.512 -0.491 0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.781 0.572 2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.140 0.363 1.624 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.883 0.678 -1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.353 -0.163 -0.295 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.681 1.483 -0.216 1.00 0.00 H new ATOM 357 N PHE A 27 10.808 4.053 -0.006 1.00 0.00 N ATOM 358 CA PHE A 27 11.473 5.141 -0.720 1.00 0.00 C ATOM 359 C PHE A 27 11.250 5.044 -2.226 1.00 0.00 C ATOM 360 O PHE A 27 10.904 6.024 -2.878 1.00 0.00 O ATOM 361 CB PHE A 27 12.975 5.122 -0.434 1.00 0.00 C ATOM 362 CG PHE A 27 13.343 5.454 0.990 1.00 0.00 C ATOM 363 CD1 PHE A 27 12.928 4.650 2.042 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.113 6.571 1.272 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.273 4.957 3.344 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.461 6.881 2.573 1.00 0.00 C ATOM 367 CZ PHE A 27 14.040 6.073 3.610 1.00 0.00 C ATOM 0 H PHE A 27 11.404 3.247 0.182 1.00 0.00 H new ATOM 0 HA PHE A 27 11.039 6.076 -0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.366 4.134 -0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.468 5.832 -1.099 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.329 3.774 1.841 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.445 7.207 0.465 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.942 4.324 4.154 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.062 7.755 2.778 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.310 6.314 4.628 1.00 0.00 H new ATOM 377 N PHE A 28 11.479 3.853 -2.771 1.00 0.00 N ATOM 378 CA PHE A 28 11.332 3.613 -4.207 1.00 0.00 C ATOM 379 C PHE A 28 9.881 3.756 -4.649 1.00 0.00 C ATOM 380 O PHE A 28 9.600 4.050 -5.810 1.00 0.00 O ATOM 381 CB PHE A 28 11.855 2.221 -4.576 1.00 0.00 C ATOM 382 CG PHE A 28 13.352 2.078 -4.487 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.025 2.329 -3.300 1.00 0.00 C ATOM 384 CD2 PHE A 28 14.086 1.692 -5.597 1.00 0.00 C ATOM 385 CE1 PHE A 28 15.398 2.197 -3.223 1.00 0.00 C ATOM 386 CE2 PHE A 28 15.459 1.559 -5.526 1.00 0.00 C ATOM 387 CZ PHE A 28 16.117 1.812 -4.338 1.00 0.00 C ATOM 0 H PHE A 28 11.769 3.033 -2.238 1.00 0.00 H new ATOM 0 HA PHE A 28 11.923 4.366 -4.728 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.392 1.485 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.539 1.984 -5.592 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.469 2.631 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 28 13.578 1.493 -6.529 1.00 0.00 H new ATOM 0 HE1 PHE A 28 15.909 2.395 -2.292 1.00 0.00 H new ATOM 0 HE2 PHE A 28 16.018 1.257 -6.399 1.00 0.00 H new ATOM 0 HZ PHE A 28 17.191 1.709 -4.281 1.00 0.00 H new ATOM 397 N TYR A 29 8.967 3.546 -3.717 1.00 0.00 N ATOM 398 CA TYR A 29 7.540 3.654 -3.998 1.00 0.00 C ATOM 399 C TYR A 29 6.842 4.296 -2.813 1.00 0.00 C ATOM 400 O TYR A 29 7.146 3.964 -1.672 1.00 0.00 O ATOM 401 CB TYR A 29 6.907 2.277 -4.256 1.00 0.00 C ATOM 402 CG TYR A 29 7.478 1.517 -5.433 1.00 0.00 C ATOM 403 CD1 TYR A 29 8.628 0.748 -5.300 1.00 0.00 C ATOM 404 CD2 TYR A 29 6.860 1.563 -6.675 1.00 0.00 C ATOM 405 CE1 TYR A 29 9.146 0.048 -6.372 1.00 0.00 C ATOM 406 CE2 TYR A 29 7.373 0.867 -7.753 1.00 0.00 C ATOM 407 CZ TYR A 29 8.515 0.111 -7.596 1.00 0.00 C ATOM 408 OH TYR A 29 9.025 -0.590 -8.663 1.00 0.00 O ATOM 0 H TYR A 29 9.187 3.298 -2.752 1.00 0.00 H new ATOM 0 HA TYR A 29 7.421 4.262 -4.895 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.023 1.668 -3.360 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.837 2.411 -4.415 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.125 0.697 -4.342 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.964 2.152 -6.801 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.040 -0.545 -6.252 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.882 0.915 -8.714 1.00 0.00 H new ATOM 0 HH TYR A 29 8.463 -0.440 -9.452 1.00 0.00 H new ATOM 418 N PRO A 30 5.896 5.213 -3.057 1.00 0.00 N ATOM 419 CA PRO A 30 5.155 5.881 -1.984 1.00 0.00 C ATOM 420 C PRO A 30 4.266 4.901 -1.220 1.00 0.00 C ATOM 421 O PRO A 30 4.417 3.683 -1.350 1.00 0.00 O ATOM 422 CB PRO A 30 4.297 6.923 -2.718 1.00 0.00 C ATOM 423 CG PRO A 30 4.867 7.010 -4.096 1.00 0.00 C ATOM 424 CD PRO A 30 5.462 5.663 -4.385 1.00 0.00 C ATOM 0 HA PRO A 30 5.820 6.320 -1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.250 6.621 -2.745 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.337 7.889 -2.215 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.094 7.259 -4.823 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.624 7.792 -4.156 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.732 4.983 -4.825 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.296 5.730 -5.083 1.00 0.00 H new ATOM 432 N CYS A 31 3.331 5.425 -0.439 1.00 0.00 N ATOM 433 CA CYS A 31 2.419 4.581 0.322 1.00 0.00 C ATOM 434 C CYS A 31 1.575 3.741 -0.620 1.00 0.00 C ATOM 435 O CYS A 31 0.598 4.217 -1.182 1.00 0.00 O ATOM 436 CB CYS A 31 1.518 5.432 1.214 1.00 0.00 C ATOM 437 SG CYS A 31 2.416 6.358 2.503 1.00 0.00 S ATOM 0 H CYS A 31 3.184 6.427 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 31 3.009 3.919 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.968 6.137 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.781 4.786 1.691 1.00 0.00 H new ATOM 442 N SER A 32 1.970 2.496 -0.804 1.00 0.00 N ATOM 443 CA SER A 32 1.258 1.612 -1.702 1.00 0.00 C ATOM 444 C SER A 32 1.068 0.235 -1.089 1.00 0.00 C ATOM 445 O SER A 32 1.967 -0.289 -0.427 1.00 0.00 O ATOM 446 CB SER A 32 2.029 1.491 -3.021 1.00 0.00 C ATOM 447 OG SER A 32 3.429 1.413 -2.786 1.00 0.00 O ATOM 0 H SER A 32 2.778 2.076 -0.344 1.00 0.00 H new ATOM 0 HA SER A 32 0.271 2.037 -1.887 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.697 0.604 -3.561 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.810 2.350 -3.655 1.00 0.00 H new ATOM 0 HG SER A 32 3.748 2.266 -2.425 1.00 0.00 H new ATOM 453 N CYS A 33 -0.087 -0.362 -1.334 1.00 0.00 N ATOM 454 CA CYS A 33 -0.361 -1.693 -0.838 1.00 0.00 C ATOM 455 C CYS A 33 0.443 -2.659 -1.668 1.00 0.00 C ATOM 456 O CYS A 33 0.259 -2.729 -2.879 1.00 0.00 O ATOM 457 CB CYS A 33 -1.844 -2.046 -0.941 1.00 0.00 C ATOM 458 SG CYS A 33 -2.970 -0.769 -0.292 1.00 0.00 S ATOM 0 H CYS A 33 -0.846 0.056 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.090 -1.745 0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.089 -2.231 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.021 -2.977 -0.402 1.00 0.00 H new ATOM 463 N ARG A 34 1.340 -3.378 -1.021 1.00 0.00 N ATOM 464 CA ARG A 34 2.191 -4.341 -1.694 1.00 0.00 C ATOM 465 C ARG A 34 1.974 -5.692 -1.037 1.00 0.00 C ATOM 466 O ARG A 34 1.481 -5.745 0.092 1.00 0.00 O ATOM 467 CB ARG A 34 3.678 -3.937 -1.596 1.00 0.00 C ATOM 468 CG ARG A 34 3.941 -2.437 -1.680 1.00 0.00 C ATOM 469 CD ARG A 34 3.458 -1.821 -2.989 1.00 0.00 C ATOM 470 NE ARG A 34 4.247 -2.243 -4.148 1.00 0.00 N ATOM 471 CZ ARG A 34 5.536 -1.945 -4.334 1.00 0.00 C ATOM 472 NH1 ARG A 34 6.180 -1.177 -3.461 1.00 0.00 N ATOM 473 NH2 ARG A 34 6.174 -2.398 -5.411 1.00 0.00 N ATOM 0 H ARG A 34 1.499 -3.311 -0.016 1.00 0.00 H new ATOM 0 HA ARG A 34 1.934 -4.380 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.080 -4.310 -0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.228 -4.433 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.446 -1.939 -0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.010 -2.254 -1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.415 -2.093 -3.149 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.495 -0.735 -2.908 1.00 0.00 H new ATOM 0 HE ARG A 34 3.781 -2.803 -4.862 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.690 -0.812 -2.644 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.164 -0.953 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.679 -2.972 -6.093 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.158 -2.171 -5.554 1.00 0.00 H new ATOM 487 N PRO A 35 2.322 -6.797 -1.714 1.00 0.00 N ATOM 488 CA PRO A 35 2.155 -8.137 -1.152 1.00 0.00 C ATOM 489 C PRO A 35 2.768 -8.231 0.241 1.00 0.00 C ATOM 490 O PRO A 35 3.754 -7.552 0.536 1.00 0.00 O ATOM 491 CB PRO A 35 2.908 -9.040 -2.128 1.00 0.00 C ATOM 492 CG PRO A 35 2.923 -8.294 -3.418 1.00 0.00 C ATOM 493 CD PRO A 35 2.902 -6.830 -3.069 1.00 0.00 C ATOM 0 HA PRO A 35 1.106 -8.411 -1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.920 -9.241 -1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.411 -10.004 -2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.812 -8.541 -3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.060 -8.559 -4.029 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.904 -6.401 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.299 -6.259 -3.776 1.00 0.00 H new ATOM 501 N LYS A 36 2.193 -9.055 1.099 1.00 0.00 N ATOM 502 CA LYS A 36 2.717 -9.189 2.444 1.00 0.00 C ATOM 503 C LYS A 36 3.965 -10.051 2.400 1.00 0.00 C ATOM 504 O LYS A 36 3.915 -11.212 2.000 1.00 0.00 O ATOM 505 CB LYS A 36 1.668 -9.795 3.379 1.00 0.00 C ATOM 506 CG LYS A 36 2.118 -9.893 4.828 1.00 0.00 C ATOM 507 CD LYS A 36 0.959 -10.231 5.754 1.00 0.00 C ATOM 508 CE LYS A 36 -0.061 -9.103 5.802 1.00 0.00 C ATOM 509 NZ LYS A 36 -1.217 -9.431 6.680 1.00 0.00 N ATOM 0 H LYS A 36 1.377 -9.632 0.893 1.00 0.00 H new ATOM 0 HA LYS A 36 2.971 -8.204 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.761 -9.193 3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.409 -10.791 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 36 2.891 -10.656 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.566 -8.948 5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.475 -11.147 5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.338 -10.424 6.758 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.421 -8.194 6.162 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.419 -8.896 4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.887 -8.636 6.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.694 -10.283 6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.879 -9.604 7.648 1.00 0.00 H new ATOM 523 N GLY A 37 5.087 -9.449 2.764 1.00 0.00 N ATOM 524 CA GLY A 37 6.354 -10.144 2.707 1.00 0.00 C ATOM 525 C GLY A 37 6.945 -10.036 1.318 1.00 0.00 C ATOM 526 O GLY A 37 7.398 -11.025 0.743 1.00 0.00 O ATOM 0 H GLY A 37 5.142 -8.487 3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.043 -9.720 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.215 -11.192 2.971 1.00 0.00 H new ATOM 530 N TRP A 38 6.905 -8.818 0.781 1.00 0.00 N ATOM 531 CA TRP A 38 7.410 -8.531 -0.553 1.00 0.00 C ATOM 532 C TRP A 38 8.937 -8.587 -0.577 1.00 0.00 C ATOM 533 O TRP A 38 9.548 -8.501 0.513 1.00 0.00 O ATOM 534 CB TRP A 38 6.905 -7.148 -1.014 1.00 0.00 C ATOM 535 CG TRP A 38 7.584 -5.987 -0.336 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.776 -5.428 -0.691 1.00 0.00 C ATOM 537 CD2 TRP A 38 7.127 -5.255 0.813 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.093 -4.401 0.163 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.100 -4.276 1.095 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.996 -5.330 1.633 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.977 -3.386 2.158 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.876 -4.445 2.686 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.861 -3.485 2.941 1.00 0.00 C ATOM 544 OXT TRP A 38 9.509 -8.700 -1.681 1.00 0.00 O ATOM 0 H TRP A 38 6.521 -8.005 1.262 1.00 0.00 H new ATOM 0 HA TRP A 38 7.038 -9.289 -1.242 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.050 -7.061 -2.091 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.832 -7.085 -0.830 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.384 -5.747 -1.525 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.933 -3.825 0.111 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.230 -6.068 1.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.736 -2.644 2.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.006 -4.495 3.324 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.737 -2.808 3.774 1.00 0.00 H new