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+ -164:sc= -0.0298 (180deg=-0.307) USER MOD Single : A 1 LYS NZ :NH3+ -130:sc= 0.0852 (180deg=-2.09!) USER MOD Single : A 10 SER OG : rot 3:sc= 0.258 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 82:sc= 0.959 USER MOD Single : A 24 SER OG : rot 170:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -73:sc= 2.38 USER MOD Single : A 36 LYS NZ :NH3+ -159:sc= -0.0991 (180deg=-0.405) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.657 -3.370 -2.034 1.00 0.00 N ATOM 2 CA LYS A 1 -13.648 -2.502 -2.683 1.00 0.00 C ATOM 3 C LYS A 1 -12.354 -2.533 -1.888 1.00 0.00 C ATOM 4 O LYS A 1 -12.378 -2.379 -0.668 1.00 0.00 O ATOM 5 CB LYS A 1 -14.200 -1.071 -2.751 1.00 0.00 C ATOM 6 CG LYS A 1 -15.434 -0.927 -3.630 1.00 0.00 C ATOM 7 CD LYS A 1 -16.015 0.485 -3.594 1.00 0.00 C ATOM 8 CE LYS A 1 -15.136 1.502 -4.318 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.123 2.127 -3.422 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.430 -3.564 -2.702 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.213 -4.266 -1.750 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.038 -2.891 -1.194 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.440 -2.860 -3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.444 -0.738 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.420 -0.409 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.177 -1.185 -4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.194 -1.638 -3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.005 0.478 -4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.143 0.795 -2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.628 1.011 -5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.766 2.281 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.161 3.161 -3.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.325 1.868 -2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.174 1.788 -3.681 1.00 0.00 H new ATOM 25 N CYS A 2 -11.242 -2.740 -2.573 1.00 0.00 N ATOM 26 CA CYS A 2 -9.943 -2.789 -1.924 1.00 0.00 C ATOM 27 C CYS A 2 -8.840 -2.565 -2.942 1.00 0.00 C ATOM 28 O CYS A 2 -9.034 -2.776 -4.141 1.00 0.00 O ATOM 29 CB CYS A 2 -9.732 -4.113 -1.175 1.00 0.00 C ATOM 30 SG CYS A 2 -9.826 -5.611 -2.208 1.00 0.00 S ATOM 0 H CYS A 2 -11.213 -2.877 -3.583 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.908 -1.989 -1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.756 -4.086 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.479 -4.188 -0.385 1.00 0.00 H new ATOM 35 N LEU A 3 -7.702 -2.115 -2.456 1.00 0.00 N ATOM 36 CA LEU A 3 -6.554 -1.832 -3.299 1.00 0.00 C ATOM 37 C LEU A 3 -5.799 -3.106 -3.651 1.00 0.00 C ATOM 38 O LEU A 3 -5.475 -3.905 -2.773 1.00 0.00 O ATOM 39 CB LEU A 3 -5.635 -0.858 -2.580 1.00 0.00 C ATOM 40 CG LEU A 3 -6.282 0.471 -2.204 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.299 1.342 -1.450 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.794 1.192 -3.443 1.00 0.00 C ATOM 0 H LEU A 3 -7.544 -1.934 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.905 -1.389 -4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.262 -1.334 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.771 -0.659 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.133 0.266 -1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.776 2.287 -1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.984 0.831 -0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.429 1.536 -2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.251 2.137 -3.151 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.963 1.385 -4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.535 0.570 -3.946 1.00 0.00 H new ATOM 54 N ALA A 4 -5.525 -3.288 -4.936 1.00 0.00 N ATOM 55 CA ALA A 4 -4.816 -4.468 -5.413 1.00 0.00 C ATOM 56 C ALA A 4 -3.310 -4.359 -5.188 1.00 0.00 C ATOM 57 O ALA A 4 -2.841 -3.605 -4.328 1.00 0.00 O ATOM 58 CB ALA A 4 -5.120 -4.690 -6.889 1.00 0.00 C ATOM 0 H ALA A 4 -5.785 -2.629 -5.670 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.166 -5.325 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.588 -5.573 -7.241 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.192 -4.835 -7.022 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.798 -3.820 -7.462 1.00 0.00 H new ATOM 64 N GLU A 5 -2.563 -5.133 -5.958 1.00 0.00 N ATOM 65 CA GLU A 5 -1.116 -5.165 -5.861 1.00 0.00 C ATOM 66 C GLU A 5 -0.501 -3.869 -6.371 1.00 0.00 C ATOM 67 O GLU A 5 -0.851 -3.383 -7.446 1.00 0.00 O ATOM 68 CB GLU A 5 -0.527 -6.326 -6.667 1.00 0.00 C ATOM 69 CG GLU A 5 -1.110 -7.702 -6.363 1.00 0.00 C ATOM 70 CD GLU A 5 -2.538 -7.871 -6.850 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.827 -7.475 -7.995 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.368 -8.400 -6.083 1.00 0.00 O ATOM 0 H GLU A 5 -2.945 -5.757 -6.669 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.878 -5.296 -4.805 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.669 -6.117 -7.727 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.548 -6.359 -6.490 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.483 -8.465 -6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.078 -7.873 -5.287 1.00 0.00 H new ATOM 79 N ALA A 6 0.425 -3.336 -5.586 1.00 0.00 N ATOM 80 CA ALA A 6 1.139 -2.106 -5.920 1.00 0.00 C ATOM 81 C ALA A 6 0.180 -0.942 -6.105 1.00 0.00 C ATOM 82 O ALA A 6 0.296 -0.177 -7.062 1.00 0.00 O ATOM 83 CB ALA A 6 1.990 -2.306 -7.168 1.00 0.00 C ATOM 0 H ALA A 6 0.705 -3.745 -4.695 1.00 0.00 H new ATOM 0 HA ALA A 6 1.797 -1.863 -5.085 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.515 -1.380 -7.403 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.716 -3.100 -6.990 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.349 -2.582 -8.005 1.00 0.00 H new ATOM 89 N ALA A 7 -0.771 -0.811 -5.193 1.00 0.00 N ATOM 90 CA ALA A 7 -1.752 0.271 -5.297 1.00 0.00 C ATOM 91 C ALA A 7 -1.605 1.273 -4.162 1.00 0.00 C ATOM 92 O ALA A 7 -1.660 0.899 -2.998 1.00 0.00 O ATOM 93 CB ALA A 7 -3.161 -0.298 -5.320 1.00 0.00 C ATOM 0 H ALA A 7 -0.888 -1.424 -4.386 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.565 0.801 -6.231 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.881 0.517 -5.398 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.271 -0.962 -6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.343 -0.857 -4.402 1.00 0.00 H new ATOM 99 N ASP A 8 -1.433 2.546 -4.506 1.00 0.00 N ATOM 100 CA ASP A 8 -1.290 3.608 -3.508 1.00 0.00 C ATOM 101 C ASP A 8 -2.504 3.648 -2.585 1.00 0.00 C ATOM 102 O ASP A 8 -3.632 3.428 -3.020 1.00 0.00 O ATOM 103 CB ASP A 8 -1.071 4.964 -4.191 1.00 0.00 C ATOM 104 CG ASP A 8 -2.090 5.255 -5.279 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.226 5.648 -4.952 1.00 0.00 O ATOM 106 OD2 ASP A 8 -1.746 5.069 -6.466 1.00 0.00 O ATOM 0 H ASP A 8 -1.389 2.871 -5.472 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.413 3.392 -2.898 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.114 5.753 -3.440 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.070 4.989 -4.623 1.00 0.00 H new ATOM 111 N CYS A 9 -2.266 3.885 -1.300 1.00 0.00 N ATOM 112 CA CYS A 9 -3.358 3.906 -0.335 1.00 0.00 C ATOM 113 C CYS A 9 -3.563 5.290 0.265 1.00 0.00 C ATOM 114 O CYS A 9 -2.937 6.269 -0.142 1.00 0.00 O ATOM 115 CB CYS A 9 -3.114 2.885 0.785 1.00 0.00 C ATOM 116 SG CYS A 9 -1.791 3.332 1.962 1.00 0.00 S ATOM 0 H CYS A 9 -1.342 4.063 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.265 3.637 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.042 2.748 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.868 1.924 0.333 1.00 0.00 H new ATOM 121 N SER A 10 -4.448 5.351 1.248 1.00 0.00 N ATOM 122 CA SER A 10 -4.771 6.586 1.942 1.00 0.00 C ATOM 123 C SER A 10 -5.266 6.265 3.345 1.00 0.00 C ATOM 124 O SER A 10 -5.928 5.252 3.557 1.00 0.00 O ATOM 125 CB SER A 10 -5.829 7.376 1.168 1.00 0.00 C ATOM 126 OG SER A 10 -5.329 7.814 -0.083 1.00 0.00 O ATOM 0 H SER A 10 -4.965 4.540 1.588 1.00 0.00 H new ATOM 0 HA SER A 10 -3.874 7.201 2.011 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.710 6.753 1.012 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.147 8.236 1.757 1.00 0.00 H new ATOM 0 HG SER A 10 -4.415 7.482 -0.205 1.00 0.00 H new ATOM 132 N PRO A 11 -4.916 7.114 4.323 1.00 0.00 N ATOM 133 CA PRO A 11 -5.292 6.921 5.730 1.00 0.00 C ATOM 134 C PRO A 11 -6.803 6.826 5.954 1.00 0.00 C ATOM 135 O PRO A 11 -7.260 6.028 6.769 1.00 0.00 O ATOM 136 CB PRO A 11 -4.718 8.158 6.435 1.00 0.00 C ATOM 137 CG PRO A 11 -4.413 9.132 5.347 1.00 0.00 C ATOM 138 CD PRO A 11 -4.092 8.314 4.136 1.00 0.00 C ATOM 0 HA PRO A 11 -4.906 5.975 6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.434 8.573 7.144 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.820 7.907 7.000 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.264 9.787 5.160 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.573 9.771 5.620 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.346 8.839 3.215 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.031 8.071 4.082 1.00 0.00 H new ATOM 146 N TRP A 12 -7.575 7.642 5.239 1.00 0.00 N ATOM 147 CA TRP A 12 -9.030 7.626 5.391 1.00 0.00 C ATOM 148 C TRP A 12 -9.729 7.702 4.037 1.00 0.00 C ATOM 149 O TRP A 12 -10.589 6.883 3.725 1.00 0.00 O ATOM 150 CB TRP A 12 -9.506 8.793 6.266 1.00 0.00 C ATOM 151 CG TRP A 12 -8.917 8.806 7.646 1.00 0.00 C ATOM 152 CD1 TRP A 12 -9.318 8.055 8.713 1.00 0.00 C ATOM 153 CD2 TRP A 12 -7.842 9.628 8.114 1.00 0.00 C ATOM 154 NE1 TRP A 12 -8.545 8.346 9.811 1.00 0.00 N ATOM 155 CE2 TRP A 12 -7.634 9.310 9.470 1.00 0.00 C ATOM 156 CE3 TRP A 12 -7.030 10.598 7.518 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -6.649 9.927 10.237 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -6.054 11.210 8.281 1.00 0.00 C ATOM 159 CH2 TRP A 12 -5.870 10.872 9.627 1.00 0.00 C ATOM 0 H TRP A 12 -7.224 8.315 4.557 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.289 6.684 5.874 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.258 9.731 5.768 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.592 8.753 6.347 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.125 7.337 8.697 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.635 7.914 10.731 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.163 10.864 6.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.505 9.669 11.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.422 11.962 7.831 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.097 11.367 10.196 1.00 0.00 H new ATOM 170 N SER A 13 -9.368 8.705 3.248 1.00 0.00 N ATOM 171 CA SER A 13 -9.969 8.915 1.935 1.00 0.00 C ATOM 172 C SER A 13 -9.423 7.935 0.892 1.00 0.00 C ATOM 173 O SER A 13 -8.907 8.350 -0.144 1.00 0.00 O ATOM 174 CB SER A 13 -9.710 10.354 1.488 1.00 0.00 C ATOM 175 OG SER A 13 -10.005 11.268 2.534 1.00 0.00 O ATOM 0 H SER A 13 -8.656 9.392 3.496 1.00 0.00 H new ATOM 0 HA SER A 13 -11.041 8.735 2.019 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.668 10.464 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.321 10.584 0.615 1.00 0.00 H new ATOM 0 HG SER A 13 -9.831 12.183 2.228 1.00 0.00 H new ATOM 181 N GLY A 14 -9.534 6.643 1.168 1.00 0.00 N ATOM 182 CA GLY A 14 -9.041 5.648 0.239 1.00 0.00 C ATOM 183 C GLY A 14 -9.397 4.239 0.657 1.00 0.00 C ATOM 184 O GLY A 14 -9.489 3.947 1.849 1.00 0.00 O ATOM 0 H GLY A 14 -9.956 6.267 2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.452 5.845 -0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.958 5.737 0.158 1.00 0.00 H new ATOM 188 N ASP A 15 -9.596 3.371 -0.329 1.00 0.00 N ATOM 189 CA ASP A 15 -9.940 1.974 -0.078 1.00 0.00 C ATOM 190 C ASP A 15 -8.824 1.266 0.675 1.00 0.00 C ATOM 191 O ASP A 15 -7.651 1.610 0.540 1.00 0.00 O ATOM 192 CB ASP A 15 -10.197 1.218 -1.387 1.00 0.00 C ATOM 193 CG ASP A 15 -11.584 1.433 -1.961 1.00 0.00 C ATOM 194 OD1 ASP A 15 -12.404 2.134 -1.337 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.872 0.884 -3.050 1.00 0.00 O ATOM 0 H ASP A 15 -9.524 3.612 -1.318 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.849 1.976 0.524 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.457 1.528 -2.125 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.047 0.152 -1.214 1.00 0.00 H new ATOM 200 N SER A 16 -9.191 0.264 1.447 1.00 0.00 N ATOM 201 CA SER A 16 -8.222 -0.513 2.194 1.00 0.00 C ATOM 202 C SER A 16 -7.567 -1.527 1.263 1.00 0.00 C ATOM 203 O SER A 16 -8.175 -1.957 0.290 1.00 0.00 O ATOM 204 CB SER A 16 -8.907 -1.226 3.356 1.00 0.00 C ATOM 205 OG SER A 16 -9.710 -0.323 4.097 1.00 0.00 O ATOM 0 H SER A 16 -10.158 -0.033 1.574 1.00 0.00 H new ATOM 0 HA SER A 16 -7.457 0.150 2.599 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.524 -2.041 2.976 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.156 -1.672 4.008 1.00 0.00 H new ATOM 0 HG SER A 16 -10.142 -0.800 4.836 1.00 0.00 H new ATOM 211 N CYS A 17 -6.333 -1.898 1.554 1.00 0.00 N ATOM 212 CA CYS A 17 -5.617 -2.862 0.726 1.00 0.00 C ATOM 213 C CYS A 17 -6.305 -4.222 0.767 1.00 0.00 C ATOM 214 O CYS A 17 -6.760 -4.657 1.826 1.00 0.00 O ATOM 215 CB CYS A 17 -4.180 -3.036 1.220 1.00 0.00 C ATOM 216 SG CYS A 17 -3.218 -1.494 1.317 1.00 0.00 S ATOM 0 H CYS A 17 -5.804 -1.550 2.354 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.614 -2.479 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.203 -3.497 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.663 -3.730 0.556 1.00 0.00 H new ATOM 221 N CYS A 18 -6.347 -4.904 -0.372 1.00 0.00 N ATOM 222 CA CYS A 18 -6.934 -6.232 -0.433 1.00 0.00 C ATOM 223 C CYS A 18 -6.090 -7.157 0.416 1.00 0.00 C ATOM 224 O CYS A 18 -4.881 -6.977 0.522 1.00 0.00 O ATOM 225 CB CYS A 18 -6.996 -6.760 -1.873 1.00 0.00 C ATOM 226 SG CYS A 18 -7.974 -5.741 -3.035 1.00 0.00 S ATOM 0 H CYS A 18 -5.983 -4.559 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.957 -6.186 -0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.979 -6.844 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.415 -7.766 -1.856 1.00 0.00 H new ATOM 231 N LYS A 19 -6.718 -8.122 1.039 1.00 0.00 N ATOM 232 CA LYS A 19 -6.001 -9.041 1.891 1.00 0.00 C ATOM 233 C LYS A 19 -5.276 -10.097 1.063 1.00 0.00 C ATOM 234 O LYS A 19 -5.786 -10.551 0.041 1.00 0.00 O ATOM 235 CB LYS A 19 -6.964 -9.700 2.873 1.00 0.00 C ATOM 236 CG LYS A 19 -8.121 -10.424 2.204 1.00 0.00 C ATOM 237 CD LYS A 19 -9.013 -11.109 3.225 1.00 0.00 C ATOM 238 CE LYS A 19 -8.293 -12.252 3.924 1.00 0.00 C ATOM 239 NZ LYS A 19 -9.174 -12.948 4.902 1.00 0.00 N ATOM 0 H LYS A 19 -7.721 -8.293 0.974 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.252 -8.481 2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.411 -10.409 3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.363 -8.938 3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.709 -9.714 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.733 -11.164 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.345 -10.381 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.906 -11.490 2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.940 -12.967 3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.413 -11.866 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.646 -13.720 5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.491 -12.272 5.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.001 -13.339 4.407 1.00 0.00 H new ATOM 253 N PRO A 20 -4.065 -10.487 1.487 1.00 0.00 N ATOM 254 CA PRO A 20 -3.423 -9.979 2.688 1.00 0.00 C ATOM 255 C PRO A 20 -2.340 -8.930 2.407 1.00 0.00 C ATOM 256 O PRO A 20 -1.328 -8.881 3.112 1.00 0.00 O ATOM 257 CB PRO A 20 -2.788 -11.255 3.231 1.00 0.00 C ATOM 258 CG PRO A 20 -2.424 -12.057 2.009 1.00 0.00 C ATOM 259 CD PRO A 20 -3.212 -11.488 0.844 1.00 0.00 C ATOM 0 HA PRO A 20 -4.117 -9.467 3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.908 -11.033 3.834 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.482 -11.801 3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.353 -11.996 1.815 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.662 -13.110 2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.559 -11.041 0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.799 -12.255 0.339 1.00 0.00 H new ATOM 267 N TYR A 21 -2.543 -8.101 1.389 1.00 0.00 N ATOM 268 CA TYR A 21 -1.564 -7.070 1.040 1.00 0.00 C ATOM 269 C TYR A 21 -1.518 -5.979 2.100 1.00 0.00 C ATOM 270 O TYR A 21 -2.480 -5.766 2.839 1.00 0.00 O ATOM 271 CB TYR A 21 -1.838 -6.458 -0.342 1.00 0.00 C ATOM 272 CG TYR A 21 -1.994 -7.492 -1.433 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.220 -8.095 -1.682 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.908 -7.876 -2.205 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.359 -9.048 -2.670 1.00 0.00 C ATOM 276 CE2 TYR A 21 -1.038 -8.828 -3.195 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.266 -9.410 -3.423 1.00 0.00 C ATOM 278 OH TYR A 21 -2.400 -10.350 -4.413 1.00 0.00 O ATOM 0 H TYR A 21 -3.370 -8.120 0.792 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.591 -7.560 0.998 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.744 -5.854 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.021 -5.785 -0.602 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.080 -7.813 -1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.056 -7.422 -2.028 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.320 -9.507 -2.851 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.182 -9.115 -3.788 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.760 -9.926 -5.220 1.00 0.00 H new ATOM 288 N LEU A 22 -0.385 -5.306 2.180 1.00 0.00 N ATOM 289 CA LEU A 22 -0.187 -4.253 3.157 1.00 0.00 C ATOM 290 C LEU A 22 0.387 -3.007 2.497 1.00 0.00 C ATOM 291 O LEU A 22 1.307 -3.098 1.681 1.00 0.00 O ATOM 292 CB LEU A 22 0.764 -4.750 4.249 1.00 0.00 C ATOM 293 CG LEU A 22 1.069 -3.751 5.366 1.00 0.00 C ATOM 294 CD1 LEU A 22 -0.163 -3.523 6.226 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.233 -4.242 6.215 1.00 0.00 C ATOM 0 H LEU A 22 0.418 -5.473 1.574 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.150 -3.993 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.337 -5.648 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.704 -5.043 3.781 1.00 0.00 H new ATOM 0 HG LEU A 22 1.351 -2.801 4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.072 -2.810 7.016 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.970 -3.128 5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.476 -4.467 6.671 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.437 -3.520 7.005 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.979 -5.204 6.660 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.118 -4.354 5.589 1.00 0.00 H new ATOM 307 N CYS A 23 -0.147 -1.846 2.854 1.00 0.00 N ATOM 308 CA CYS A 23 0.342 -0.596 2.299 1.00 0.00 C ATOM 309 C CYS A 23 1.687 -0.265 2.927 1.00 0.00 C ATOM 310 O CYS A 23 1.815 -0.221 4.150 1.00 0.00 O ATOM 311 CB CYS A 23 -0.654 0.547 2.529 1.00 0.00 C ATOM 312 SG CYS A 23 -0.281 2.040 1.550 1.00 0.00 S ATOM 0 H CYS A 23 -0.913 -1.746 3.520 1.00 0.00 H new ATOM 0 HA CYS A 23 0.458 -0.713 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.657 0.200 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.659 0.807 3.587 1.00 0.00 H new ATOM 317 N SER A 24 2.687 -0.058 2.094 1.00 0.00 N ATOM 318 CA SER A 24 4.019 0.243 2.576 1.00 0.00 C ATOM 319 C SER A 24 4.544 1.524 1.941 1.00 0.00 C ATOM 320 O SER A 24 4.427 1.728 0.732 1.00 0.00 O ATOM 321 CB SER A 24 4.939 -0.945 2.287 1.00 0.00 C ATOM 322 OG SER A 24 4.726 -1.446 0.981 1.00 0.00 O ATOM 0 H SER A 24 2.602 -0.093 1.078 1.00 0.00 H new ATOM 0 HA SER A 24 3.989 0.407 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.979 -0.639 2.398 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.759 -1.734 3.017 1.00 0.00 H new ATOM 0 HG SER A 24 5.428 -2.093 0.760 1.00 0.00 H new ATOM 328 N CYS A 25 5.098 2.393 2.771 1.00 0.00 N ATOM 329 CA CYS A 25 5.629 3.667 2.313 1.00 0.00 C ATOM 330 C CYS A 25 7.143 3.585 2.157 1.00 0.00 C ATOM 331 O CYS A 25 7.888 4.141 2.963 1.00 0.00 O ATOM 332 CB CYS A 25 5.267 4.775 3.305 1.00 0.00 C ATOM 333 SG CYS A 25 3.524 4.755 3.846 1.00 0.00 S ATOM 0 H CYS A 25 5.192 2.237 3.775 1.00 0.00 H new ATOM 0 HA CYS A 25 5.188 3.899 1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.909 4.686 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.483 5.741 2.848 1.00 0.00 H new ATOM 338 N ILE A 26 7.599 2.883 1.127 1.00 0.00 N ATOM 339 CA ILE A 26 9.030 2.741 0.891 1.00 0.00 C ATOM 340 C ILE A 26 9.603 3.984 0.208 1.00 0.00 C ATOM 341 O ILE A 26 8.911 4.984 0.028 1.00 0.00 O ATOM 342 CB ILE A 26 9.393 1.471 0.073 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.609 1.385 -1.250 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.167 0.222 0.915 1.00 0.00 C ATOM 345 CD1 ILE A 26 7.201 0.831 -1.121 1.00 0.00 C ATOM 0 H ILE A 26 7.005 2.407 0.448 1.00 0.00 H new ATOM 0 HA ILE A 26 9.484 2.629 1.876 1.00 0.00 H new ATOM 0 HB ILE A 26 10.449 1.540 -0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.554 2.381 -1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.168 0.760 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.425 -0.662 0.331 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.795 0.265 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.120 0.168 1.212 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.728 0.808 -2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.243 -0.180 -0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.620 1.466 -0.453 1.00 0.00 H new ATOM 357 N PHE A 27 10.879 3.921 -0.138 1.00 0.00 N ATOM 358 CA PHE A 27 11.560 5.048 -0.772 1.00 0.00 C ATOM 359 C PHE A 27 11.292 5.100 -2.271 1.00 0.00 C ATOM 360 O PHE A 27 10.971 6.151 -2.819 1.00 0.00 O ATOM 361 CB PHE A 27 13.068 4.950 -0.540 1.00 0.00 C ATOM 362 CG PHE A 27 13.490 5.101 0.899 1.00 0.00 C ATOM 363 CD1 PHE A 27 13.108 4.174 1.857 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.281 6.171 1.287 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.504 4.313 3.173 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.680 6.315 2.602 1.00 0.00 C ATOM 367 CZ PHE A 27 14.291 5.385 3.547 1.00 0.00 C ATOM 0 H PHE A 27 11.468 3.101 0.008 1.00 0.00 H new ATOM 0 HA PHE A 27 11.168 5.959 -0.319 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.418 3.986 -0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.565 5.717 -1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.493 3.333 1.571 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.589 6.901 0.553 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.199 3.584 3.909 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.296 7.154 2.891 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.601 5.496 4.575 1.00 0.00 H new ATOM 377 N PHE A 28 11.460 3.959 -2.928 1.00 0.00 N ATOM 378 CA PHE A 28 11.268 3.860 -4.374 1.00 0.00 C ATOM 379 C PHE A 28 9.814 4.098 -4.764 1.00 0.00 C ATOM 380 O PHE A 28 9.523 4.519 -5.882 1.00 0.00 O ATOM 381 CB PHE A 28 11.724 2.488 -4.886 1.00 0.00 C ATOM 382 CG PHE A 28 13.216 2.280 -4.857 1.00 0.00 C ATOM 383 CD1 PHE A 28 13.931 2.390 -3.674 1.00 0.00 C ATOM 384 CD2 PHE A 28 13.901 1.968 -6.020 1.00 0.00 C ATOM 385 CE1 PHE A 28 15.299 2.194 -3.653 1.00 0.00 C ATOM 386 CE2 PHE A 28 15.269 1.770 -6.005 1.00 0.00 C ATOM 387 CZ PHE A 28 15.968 1.884 -4.819 1.00 0.00 C ATOM 0 H PHE A 28 11.730 3.083 -2.481 1.00 0.00 H new ATOM 0 HA PHE A 28 11.877 4.637 -4.837 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.249 1.713 -4.285 1.00 0.00 H new ATOM 0 HB3 PHE A 28 11.371 2.359 -5.909 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.413 2.632 -2.758 1.00 0.00 H new ATOM 0 HD2 PHE A 28 13.359 1.878 -6.950 1.00 0.00 H new ATOM 0 HE1 PHE A 28 15.844 2.283 -2.725 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.790 1.527 -6.919 1.00 0.00 H new ATOM 0 HZ PHE A 28 17.037 1.731 -4.805 1.00 0.00 H new ATOM 397 N TYR A 29 8.909 3.822 -3.840 1.00 0.00 N ATOM 398 CA TYR A 29 7.484 4.003 -4.087 1.00 0.00 C ATOM 399 C TYR A 29 6.789 4.493 -2.828 1.00 0.00 C ATOM 400 O TYR A 29 7.052 3.992 -1.740 1.00 0.00 O ATOM 401 CB TYR A 29 6.824 2.689 -4.535 1.00 0.00 C ATOM 402 CG TYR A 29 7.312 2.153 -5.864 1.00 0.00 C ATOM 403 CD1 TYR A 29 8.417 1.313 -5.935 1.00 0.00 C ATOM 404 CD2 TYR A 29 6.654 2.472 -7.044 1.00 0.00 C ATOM 405 CE1 TYR A 29 8.854 0.812 -7.145 1.00 0.00 C ATOM 406 CE2 TYR A 29 7.083 1.972 -8.257 1.00 0.00 C ATOM 407 CZ TYR A 29 8.184 1.144 -8.303 1.00 0.00 C ATOM 408 OH TYR A 29 8.612 0.642 -9.508 1.00 0.00 O ATOM 0 H TYR A 29 9.134 3.471 -2.909 1.00 0.00 H new ATOM 0 HA TYR A 29 7.382 4.742 -4.882 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.996 1.933 -3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.746 2.842 -4.595 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.942 1.048 -5.029 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.792 3.122 -7.012 1.00 0.00 H new ATOM 0 HE1 TYR A 29 9.717 0.163 -7.184 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.559 2.228 -9.166 1.00 0.00 H new ATOM 0 HH TYR A 29 8.031 0.972 -10.225 1.00 0.00 H new ATOM 418 N PRO A 30 5.884 5.475 -2.957 1.00 0.00 N ATOM 419 CA PRO A 30 5.145 6.019 -1.815 1.00 0.00 C ATOM 420 C PRO A 30 4.227 4.974 -1.184 1.00 0.00 C ATOM 421 O PRO A 30 4.229 3.810 -1.593 1.00 0.00 O ATOM 422 CB PRO A 30 4.316 7.162 -2.422 1.00 0.00 C ATOM 423 CG PRO A 30 4.930 7.432 -3.755 1.00 0.00 C ATOM 424 CD PRO A 30 5.505 6.126 -4.217 1.00 0.00 C ATOM 0 HA PRO A 30 5.812 6.346 -1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.269 6.877 -2.522 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.346 8.049 -1.789 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.185 7.802 -4.460 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.705 8.195 -3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.776 5.537 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.364 6.271 -4.872 1.00 0.00 H new ATOM 432 N CYS A 31 3.448 5.391 -0.191 1.00 0.00 N ATOM 433 CA CYS A 31 2.527 4.492 0.500 1.00 0.00 C ATOM 434 C CYS A 31 1.628 3.763 -0.492 1.00 0.00 C ATOM 435 O CYS A 31 0.705 4.346 -1.060 1.00 0.00 O ATOM 436 CB CYS A 31 1.674 5.274 1.496 1.00 0.00 C ATOM 437 SG CYS A 31 2.640 6.203 2.731 1.00 0.00 S ATOM 0 H CYS A 31 3.436 6.350 0.155 1.00 0.00 H new ATOM 0 HA CYS A 31 3.118 3.751 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.040 5.970 0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.012 4.581 2.015 1.00 0.00 H new ATOM 442 N SER A 32 1.914 2.487 -0.701 1.00 0.00 N ATOM 443 CA SER A 32 1.148 1.681 -1.629 1.00 0.00 C ATOM 444 C SER A 32 1.104 0.224 -1.182 1.00 0.00 C ATOM 445 O SER A 32 2.090 -0.307 -0.667 1.00 0.00 O ATOM 446 CB SER A 32 1.752 1.798 -3.029 1.00 0.00 C ATOM 447 OG SER A 32 3.170 1.705 -2.983 1.00 0.00 O ATOM 0 H SER A 32 2.674 1.989 -0.237 1.00 0.00 H new ATOM 0 HA SER A 32 0.123 2.051 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.353 1.010 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.461 2.749 -3.476 1.00 0.00 H new ATOM 0 HG SER A 32 3.540 2.533 -2.612 1.00 0.00 H new ATOM 453 N CYS A 33 -0.045 -0.410 -1.374 1.00 0.00 N ATOM 454 CA CYS A 33 -0.237 -1.798 -1.001 1.00 0.00 C ATOM 455 C CYS A 33 0.669 -2.685 -1.818 1.00 0.00 C ATOM 456 O CYS A 33 0.662 -2.627 -3.053 1.00 0.00 O ATOM 457 CB CYS A 33 -1.689 -2.224 -1.217 1.00 0.00 C ATOM 458 SG CYS A 33 -2.910 -1.007 -0.626 1.00 0.00 S ATOM 0 H CYS A 33 -0.867 0.026 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 33 0.007 -1.900 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.851 -2.400 -2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.859 -3.172 -0.707 1.00 0.00 H new ATOM 463 N ARG A 34 1.430 -3.501 -1.108 1.00 0.00 N ATOM 464 CA ARG A 34 2.358 -4.448 -1.694 1.00 0.00 C ATOM 465 C ARG A 34 2.080 -5.799 -1.055 1.00 0.00 C ATOM 466 O ARG A 34 1.393 -5.854 -0.032 1.00 0.00 O ATOM 467 CB ARG A 34 3.811 -4.020 -1.428 1.00 0.00 C ATOM 468 CG ARG A 34 4.122 -2.595 -1.847 1.00 0.00 C ATOM 469 CD ARG A 34 4.171 -2.444 -3.357 1.00 0.00 C ATOM 470 NE ARG A 34 4.122 -1.040 -3.763 1.00 0.00 N ATOM 471 CZ ARG A 34 4.386 -0.607 -4.994 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.850 -1.443 -5.917 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.207 0.672 -5.290 1.00 0.00 N ATOM 0 H ARG A 34 1.418 -3.523 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 34 2.226 -4.494 -2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.022 -4.129 -0.364 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.481 -4.698 -1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.365 -1.924 -1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.079 -2.292 -1.421 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.084 -2.901 -3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.334 -2.981 -3.804 1.00 0.00 H new ATOM 0 HE ARG A 34 3.869 -0.348 -3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.006 -2.424 -5.684 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.050 -1.104 -6.858 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.869 1.318 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.407 1.011 -6.231 1.00 0.00 H new ATOM 487 N PRO A 35 2.582 -6.904 -1.625 1.00 0.00 N ATOM 488 CA PRO A 35 2.351 -8.232 -1.060 1.00 0.00 C ATOM 489 C PRO A 35 2.824 -8.318 0.388 1.00 0.00 C ATOM 490 O PRO A 35 3.704 -7.567 0.810 1.00 0.00 O ATOM 491 CB PRO A 35 3.158 -9.179 -1.955 1.00 0.00 C ATOM 492 CG PRO A 35 4.041 -8.312 -2.790 1.00 0.00 C ATOM 493 CD PRO A 35 3.402 -6.953 -2.843 1.00 0.00 C ATOM 0 HA PRO A 35 1.290 -8.482 -1.037 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.748 -9.873 -1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.498 -9.780 -2.581 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.040 -8.251 -2.359 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.151 -8.726 -3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.149 -6.160 -2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.794 -6.831 -3.740 1.00 0.00 H new ATOM 501 N LYS A 36 2.231 -9.221 1.151 1.00 0.00 N ATOM 502 CA LYS A 36 2.599 -9.373 2.546 1.00 0.00 C ATOM 503 C LYS A 36 3.905 -10.142 2.630 1.00 0.00 C ATOM 504 O LYS A 36 3.978 -11.299 2.226 1.00 0.00 O ATOM 505 CB LYS A 36 1.494 -10.108 3.305 1.00 0.00 C ATOM 506 CG LYS A 36 1.570 -9.950 4.815 1.00 0.00 C ATOM 507 CD LYS A 36 1.451 -8.490 5.226 1.00 0.00 C ATOM 508 CE LYS A 36 1.213 -8.345 6.719 1.00 0.00 C ATOM 509 NZ LYS A 36 -0.092 -8.930 7.129 1.00 0.00 N ATOM 0 H LYS A 36 1.499 -9.855 0.830 1.00 0.00 H new ATOM 0 HA LYS A 36 2.728 -8.391 3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.526 -9.744 2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.542 -11.169 3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.773 -10.528 5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.514 -10.356 5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.362 -7.959 4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.631 -8.024 4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.019 -8.835 7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.240 -7.290 6.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.387 -8.519 8.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.809 -8.720 6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.006 -9.960 7.231 1.00 0.00 H new ATOM 523 N GLY A 37 4.938 -9.468 3.114 1.00 0.00 N ATOM 524 CA GLY A 37 6.247 -10.082 3.191 1.00 0.00 C ATOM 525 C GLY A 37 6.930 -10.028 1.843 1.00 0.00 C ATOM 526 O GLY A 37 7.468 -11.026 1.365 1.00 0.00 O ATOM 0 H GLY A 37 4.893 -8.508 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.855 -9.568 3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.152 -11.118 3.517 1.00 0.00 H new ATOM 530 N TRP A 38 6.873 -8.849 1.230 1.00 0.00 N ATOM 531 CA TRP A 38 7.460 -8.621 -0.081 1.00 0.00 C ATOM 532 C TRP A 38 8.985 -8.586 0.010 1.00 0.00 C ATOM 533 O TRP A 38 9.646 -8.756 -1.036 1.00 0.00 O ATOM 534 CB TRP A 38 6.915 -7.306 -0.670 1.00 0.00 C ATOM 535 CG TRP A 38 7.571 -6.068 -0.123 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.676 -5.452 -0.630 1.00 0.00 C ATOM 537 CD2 TRP A 38 7.185 -5.307 1.033 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.006 -4.361 0.134 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.109 -4.251 1.161 1.00 0.00 C ATOM 540 CE3 TRP A 38 6.154 -5.413 1.972 1.00 0.00 C ATOM 541 CZ2 TRP A 38 8.032 -3.314 2.187 1.00 0.00 C ATOM 542 CZ3 TRP A 38 6.079 -4.481 2.989 1.00 0.00 C ATOM 543 CH2 TRP A 38 7.014 -3.445 3.091 1.00 0.00 C ATOM 544 OXT TRP A 38 9.505 -8.374 1.130 1.00 0.00 O ATOM 0 H TRP A 38 6.419 -8.028 1.630 1.00 0.00 H new ATOM 0 HA TRP A 38 7.185 -9.443 -0.742 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.044 -7.324 -1.752 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.843 -7.251 -0.478 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.215 -5.776 -1.508 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.792 -3.734 -0.036 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.429 -6.210 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.751 -2.512 2.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.285 -4.553 3.718 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.930 -2.734 3.900 1.00 0.00 H new