USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 150:sc= -0.83 USER MOD Single : A 20 THR OG1 : rot 156:sc= 0.603 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.85 X(o=-0.85,f=-0.44) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0379 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0877 USER MOD Single : A 46 LYS NZ :NH3+ 155:sc= -0.19 (180deg=-0.972) USER MOD Single : A 47 LYS NZ :NH3+ -119:sc=0.000361 (180deg=-0.118) USER MOD Single : A 48 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.695) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.666 -2.964 7.468 1.00 0.00 N ATOM 2 CA ALA A 1 5.208 -1.709 6.872 1.00 0.00 C ATOM 3 C ALA A 1 4.094 -0.982 6.118 1.00 0.00 C ATOM 4 O ALA A 1 4.175 -0.770 4.924 1.00 0.00 O ATOM 5 CB ALA A 1 6.341 -2.051 5.903 1.00 0.00 C ATOM 0 H1 ALA A 1 5.423 -3.460 7.981 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.896 -2.731 8.127 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.301 -3.578 6.712 1.00 0.00 H new ATOM 0 HA ALA A 1 5.591 -1.066 7.665 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.737 -1.133 5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.135 -2.570 6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.960 -2.694 5.110 1.00 0.00 H new ATOM 13 N ALA A 2 3.053 -0.596 6.803 1.00 0.00 N ATOM 14 CA ALA A 2 1.936 0.118 6.124 1.00 0.00 C ATOM 15 C ALA A 2 2.508 1.178 5.181 1.00 0.00 C ATOM 16 O ALA A 2 3.282 2.025 5.579 1.00 0.00 O ATOM 17 CB ALA A 2 1.049 0.793 7.172 1.00 0.00 C ATOM 0 H ALA A 2 2.928 -0.744 7.804 1.00 0.00 H new ATOM 0 HA ALA A 2 1.343 -0.596 5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.232 1.315 6.675 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.641 0.038 7.844 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.641 1.507 7.744 1.00 0.00 H new ATOM 23 N CYS A 3 2.132 1.138 3.932 1.00 0.00 N ATOM 24 CA CYS A 3 2.655 2.143 2.964 1.00 0.00 C ATOM 25 C CYS A 3 1.483 2.863 2.293 1.00 0.00 C ATOM 26 O CYS A 3 0.345 2.453 2.402 1.00 0.00 O ATOM 27 CB CYS A 3 3.495 1.436 1.900 1.00 0.00 C ATOM 28 SG CYS A 3 2.416 0.425 0.853 1.00 0.00 S ATOM 0 H CYS A 3 1.486 0.453 3.540 1.00 0.00 H new ATOM 0 HA CYS A 3 3.273 2.869 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.025 2.170 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.250 0.809 2.375 1.00 0.00 H new ATOM 33 N LYS A 4 1.752 3.934 1.598 1.00 0.00 N ATOM 34 CA LYS A 4 0.653 4.678 0.921 1.00 0.00 C ATOM 35 C LYS A 4 0.323 4.000 -0.410 1.00 0.00 C ATOM 36 O LYS A 4 1.181 3.432 -1.058 1.00 0.00 O ATOM 37 CB LYS A 4 1.097 6.120 0.662 1.00 0.00 C ATOM 38 CG LYS A 4 -0.022 6.877 -0.058 1.00 0.00 C ATOM 39 CD LYS A 4 0.506 8.229 -0.542 1.00 0.00 C ATOM 40 CE LYS A 4 1.343 8.027 -1.806 1.00 0.00 C ATOM 41 NZ LYS A 4 1.632 9.351 -2.427 1.00 0.00 N ATOM 0 H LYS A 4 2.685 4.326 1.470 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.231 4.679 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.336 6.613 1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.004 6.130 0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.385 6.293 -0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.867 7.024 0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.325 8.904 -0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.110 8.695 0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.275 7.517 -1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.808 7.391 -2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.201 9.214 -3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.738 9.821 -2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.159 9.943 -1.753 1.00 0.00 H new ATOM 55 N CYS A 5 -0.913 4.052 -0.824 1.00 0.00 N ATOM 56 CA CYS A 5 -1.295 3.409 -2.112 1.00 0.00 C ATOM 57 C CYS A 5 -0.475 4.021 -3.250 1.00 0.00 C ATOM 58 O CYS A 5 0.402 4.833 -3.029 1.00 0.00 O ATOM 59 CB CYS A 5 -2.785 3.640 -2.374 1.00 0.00 C ATOM 60 SG CYS A 5 -3.717 2.153 -1.913 1.00 0.00 S ATOM 0 H CYS A 5 -1.675 4.512 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.097 2.338 -2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.138 4.496 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.948 3.873 -3.426 1.00 0.00 H new ATOM 65 N ASP A 6 -0.752 3.637 -4.466 1.00 0.00 N ATOM 66 CA ASP A 6 0.012 4.195 -5.617 1.00 0.00 C ATOM 67 C ASP A 6 -0.597 5.535 -6.033 1.00 0.00 C ATOM 68 O ASP A 6 0.047 6.355 -6.654 1.00 0.00 O ATOM 69 CB ASP A 6 -0.050 3.218 -6.793 1.00 0.00 C ATOM 70 CG ASP A 6 -1.498 3.087 -7.270 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.388 3.384 -6.490 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.692 2.691 -8.408 1.00 0.00 O ATOM 0 H ASP A 6 -1.475 2.961 -4.712 1.00 0.00 H new ATOM 0 HA ASP A 6 1.051 4.345 -5.324 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.582 3.572 -7.608 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.335 2.244 -6.491 1.00 0.00 H new ATOM 77 N ASP A 7 -1.837 5.763 -5.695 1.00 0.00 N ATOM 78 CA ASP A 7 -2.487 7.050 -6.073 1.00 0.00 C ATOM 79 C ASP A 7 -3.414 7.504 -4.944 1.00 0.00 C ATOM 80 O ASP A 7 -4.596 7.703 -5.140 1.00 0.00 O ATOM 81 CB ASP A 7 -3.301 6.854 -7.353 1.00 0.00 C ATOM 82 CG ASP A 7 -4.519 5.978 -7.055 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.425 5.150 -6.163 1.00 0.00 O ATOM 84 OD2 ASP A 7 -5.525 6.147 -7.725 1.00 0.00 O ATOM 0 H ASP A 7 -2.427 5.115 -5.174 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.722 7.807 -6.242 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.621 7.820 -7.744 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.684 6.388 -8.121 1.00 0.00 H new ATOM 89 N GLU A 8 -2.887 7.671 -3.762 1.00 0.00 N ATOM 90 CA GLU A 8 -3.738 8.112 -2.622 1.00 0.00 C ATOM 91 C GLU A 8 -3.393 9.557 -2.257 1.00 0.00 C ATOM 92 O GLU A 8 -3.371 9.927 -1.100 1.00 0.00 O ATOM 93 CB GLU A 8 -3.484 7.206 -1.416 1.00 0.00 C ATOM 94 CG GLU A 8 -4.650 6.228 -1.256 1.00 0.00 C ATOM 95 CD GLU A 8 -5.839 6.950 -0.620 1.00 0.00 C ATOM 96 OE1 GLU A 8 -5.926 8.157 -0.776 1.00 0.00 O ATOM 97 OE2 GLU A 8 -6.643 6.284 0.011 1.00 0.00 O ATOM 0 H GLU A 8 -1.904 7.521 -3.537 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.788 8.051 -2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.552 6.658 -1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.373 7.807 -0.513 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.934 5.823 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.348 5.385 -0.635 1.00 0.00 H new ATOM 104 N GLY A 9 -3.120 10.376 -3.235 1.00 0.00 N ATOM 105 CA GLY A 9 -2.776 11.797 -2.944 1.00 0.00 C ATOM 106 C GLY A 9 -1.583 12.222 -3.803 1.00 0.00 C ATOM 107 O GLY A 9 -0.784 11.398 -4.202 1.00 0.00 O ATOM 0 H GLY A 9 -3.120 10.123 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.633 12.439 -3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.537 11.915 -1.887 1.00 0.00 H new ATOM 111 N PRO A 10 -1.501 13.501 -4.064 1.00 0.00 N ATOM 112 CA PRO A 10 -0.405 14.083 -4.884 1.00 0.00 C ATOM 113 C PRO A 10 0.861 14.267 -4.041 1.00 0.00 C ATOM 114 O PRO A 10 1.954 13.946 -4.466 1.00 0.00 O ATOM 115 CB PRO A 10 -0.991 15.429 -5.299 1.00 0.00 C ATOM 116 CG PRO A 10 -2.060 15.794 -4.265 1.00 0.00 C ATOM 117 CD PRO A 10 -2.492 14.498 -3.566 1.00 0.00 C ATOM 0 HA PRO A 10 -0.105 13.461 -5.728 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.214 16.192 -5.335 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.425 15.369 -6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.665 16.506 -3.541 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.913 16.271 -4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.457 14.594 -2.481 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.512 14.219 -3.829 1.00 0.00 H new ATOM 125 N ASP A 11 0.721 14.781 -2.851 1.00 0.00 N ATOM 126 CA ASP A 11 1.915 14.985 -1.982 1.00 0.00 C ATOM 127 C ASP A 11 1.982 13.867 -0.938 1.00 0.00 C ATOM 128 O ASP A 11 1.580 12.748 -1.187 1.00 0.00 O ATOM 129 CB ASP A 11 1.806 16.338 -1.276 1.00 0.00 C ATOM 130 CG ASP A 11 3.183 17.006 -1.237 1.00 0.00 C ATOM 131 OD1 ASP A 11 3.963 16.762 -2.142 1.00 0.00 O ATOM 132 OD2 ASP A 11 3.432 17.749 -0.302 1.00 0.00 O ATOM 0 H ASP A 11 -0.168 15.069 -2.442 1.00 0.00 H new ATOM 0 HA ASP A 11 2.818 14.966 -2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.095 16.977 -1.799 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.427 16.202 -0.263 1.00 0.00 H new ATOM 137 N ILE A 12 2.486 14.161 0.229 1.00 0.00 N ATOM 138 CA ILE A 12 2.577 13.112 1.285 1.00 0.00 C ATOM 139 C ILE A 12 2.200 13.716 2.637 1.00 0.00 C ATOM 140 O ILE A 12 2.439 13.135 3.677 1.00 0.00 O ATOM 141 CB ILE A 12 4.007 12.571 1.346 1.00 0.00 C ATOM 142 CG1 ILE A 12 4.927 13.621 1.975 1.00 0.00 C ATOM 143 CG2 ILE A 12 4.490 12.249 -0.067 1.00 0.00 C ATOM 144 CD1 ILE A 12 5.044 14.828 1.041 1.00 0.00 C ATOM 0 H ILE A 12 2.838 15.080 0.497 1.00 0.00 H new ATOM 0 HA ILE A 12 1.892 12.298 1.048 1.00 0.00 H new ATOM 0 HB ILE A 12 4.026 11.665 1.952 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.531 13.933 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.913 13.193 2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.509 11.864 -0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.837 11.499 -0.513 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.470 13.154 -0.674 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.699 15.574 1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.459 14.509 0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.057 15.261 0.881 1.00 0.00 H new ATOM 156 N ARG A 13 1.604 14.878 2.632 1.00 0.00 N ATOM 157 CA ARG A 13 1.205 15.514 3.917 1.00 0.00 C ATOM 158 C ARG A 13 -0.214 15.073 4.278 1.00 0.00 C ATOM 159 O ARG A 13 -0.738 15.423 5.317 1.00 0.00 O ATOM 160 CB ARG A 13 1.245 17.037 3.766 1.00 0.00 C ATOM 161 CG ARG A 13 2.616 17.462 3.238 1.00 0.00 C ATOM 162 CD ARG A 13 2.490 18.799 2.505 1.00 0.00 C ATOM 163 NE ARG A 13 3.424 19.788 3.110 1.00 0.00 N ATOM 164 CZ ARG A 13 2.961 20.895 3.625 1.00 0.00 C ATOM 165 NH1 ARG A 13 1.799 20.901 4.219 1.00 0.00 N ATOM 166 NH2 ARG A 13 3.658 21.994 3.544 1.00 0.00 N ATOM 0 H ARG A 13 1.377 15.413 1.794 1.00 0.00 H new ATOM 0 HA ARG A 13 1.894 15.211 4.706 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.462 17.366 3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.050 17.514 4.727 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.323 17.553 4.063 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.009 16.701 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.717 18.668 1.447 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.465 19.165 2.568 1.00 0.00 H new ATOM 0 HE ARG A 13 4.427 19.601 3.122 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.253 20.041 4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.437 21.765 4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.565 21.989 3.078 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.296 22.858 3.946 1.00 0.00 H new ATOM 180 N THR A 14 -0.842 14.307 3.426 1.00 0.00 N ATOM 181 CA THR A 14 -2.226 13.846 3.723 1.00 0.00 C ATOM 182 C THR A 14 -2.283 12.319 3.637 1.00 0.00 C ATOM 183 O THR A 14 -3.035 11.676 4.342 1.00 0.00 O ATOM 184 CB THR A 14 -3.195 14.452 2.704 1.00 0.00 C ATOM 185 OG1 THR A 14 -2.489 14.771 1.514 1.00 0.00 O ATOM 186 CG2 THR A 14 -3.822 15.720 3.285 1.00 0.00 C ATOM 0 H THR A 14 -0.456 13.982 2.540 1.00 0.00 H new ATOM 0 HA THR A 14 -2.509 14.164 4.726 1.00 0.00 H new ATOM 0 HB THR A 14 -3.982 13.733 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.108 15.157 0.860 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.512 16.151 2.559 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.364 15.473 4.198 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.038 16.442 3.513 1.00 0.00 H new ATOM 194 N ALA A 15 -1.492 11.734 2.778 1.00 0.00 N ATOM 195 CA ALA A 15 -1.499 10.251 2.647 1.00 0.00 C ATOM 196 C ALA A 15 -1.530 9.613 4.041 1.00 0.00 C ATOM 197 O ALA A 15 -0.527 9.587 4.727 1.00 0.00 O ATOM 198 CB ALA A 15 -0.232 9.802 1.915 1.00 0.00 C ATOM 0 H ALA A 15 -0.841 12.221 2.162 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.379 9.940 2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.234 8.716 1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.204 10.256 0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.645 10.114 2.482 1.00 0.00 H new ATOM 204 N PRO A 16 -2.682 9.116 4.421 1.00 0.00 N ATOM 205 CA PRO A 16 -2.872 8.463 5.745 1.00 0.00 C ATOM 206 C PRO A 16 -2.374 7.020 5.720 1.00 0.00 C ATOM 207 O PRO A 16 -2.630 6.248 6.623 1.00 0.00 O ATOM 208 CB PRO A 16 -4.385 8.512 5.917 1.00 0.00 C ATOM 209 CG PRO A 16 -4.996 8.621 4.518 1.00 0.00 C ATOM 210 CD PRO A 16 -3.910 9.153 3.575 1.00 0.00 C ATOM 0 HA PRO A 16 -2.323 8.946 6.553 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.744 7.617 6.425 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.675 9.365 6.531 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.353 7.648 4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.856 9.291 4.527 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.807 8.530 2.687 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.133 10.163 3.232 1.00 0.00 H new ATOM 218 N LEU A 17 -1.666 6.653 4.696 1.00 0.00 N ATOM 219 CA LEU A 17 -1.150 5.266 4.612 1.00 0.00 C ATOM 220 C LEU A 17 -2.319 4.281 4.564 1.00 0.00 C ATOM 221 O LEU A 17 -2.636 3.630 5.540 1.00 0.00 O ATOM 222 CB LEU A 17 -0.276 4.966 5.833 1.00 0.00 C ATOM 223 CG LEU A 17 1.147 5.463 5.576 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.769 4.663 4.430 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.110 6.946 5.199 1.00 0.00 C ATOM 0 H LEU A 17 -1.421 7.256 3.911 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.553 5.161 3.706 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.688 5.452 6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.268 3.895 6.033 1.00 0.00 H new ATOM 0 HG LEU A 17 1.745 5.331 6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.783 5.018 4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.797 3.607 4.697 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.171 4.794 3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.124 7.300 5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.511 7.077 4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.668 7.518 6.015 1.00 0.00 H new ATOM 237 N THR A 18 -2.963 4.165 3.436 1.00 0.00 N ATOM 238 CA THR A 18 -4.109 3.221 3.326 1.00 0.00 C ATOM 239 C THR A 18 -3.631 1.916 2.685 1.00 0.00 C ATOM 240 O THR A 18 -4.420 1.068 2.316 1.00 0.00 O ATOM 241 CB THR A 18 -5.205 3.844 2.458 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.712 4.031 1.138 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.618 5.195 3.046 1.00 0.00 C ATOM 0 H THR A 18 -2.745 4.684 2.585 1.00 0.00 H new ATOM 0 HA THR A 18 -4.508 3.016 4.319 1.00 0.00 H new ATOM 0 HB THR A 18 -6.070 3.181 2.433 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.452 3.959 0.499 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.398 5.638 2.427 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.996 5.051 4.058 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.755 5.860 3.072 1.00 0.00 H new ATOM 251 N GLY A 19 -2.344 1.748 2.548 1.00 0.00 N ATOM 252 CA GLY A 19 -1.816 0.498 1.930 1.00 0.00 C ATOM 253 C GLY A 19 -1.230 -0.403 3.019 1.00 0.00 C ATOM 254 O GLY A 19 -1.267 -0.081 4.190 1.00 0.00 O ATOM 0 H GLY A 19 -1.635 2.422 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.614 -0.024 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.051 0.740 1.193 1.00 0.00 H new ATOM 258 N THR A 20 -0.690 -1.529 2.643 1.00 0.00 N ATOM 259 CA THR A 20 -0.102 -2.449 3.658 1.00 0.00 C ATOM 260 C THR A 20 1.049 -3.237 3.028 1.00 0.00 C ATOM 261 O THR A 20 0.960 -3.697 1.907 1.00 0.00 O ATOM 262 CB THR A 20 -1.178 -3.421 4.148 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.217 -2.691 4.784 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.563 -4.409 5.140 1.00 0.00 C ATOM 0 H THR A 20 -0.630 -1.852 1.677 1.00 0.00 H new ATOM 0 HA THR A 20 0.275 -1.868 4.500 1.00 0.00 H new ATOM 0 HB THR A 20 -1.586 -3.971 3.300 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.047 -3.212 4.757 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.330 -5.100 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.234 -4.968 4.650 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.154 -3.864 5.990 1.00 0.00 H new ATOM 272 N VAL A 21 2.129 -3.397 3.743 1.00 0.00 N ATOM 273 CA VAL A 21 3.285 -4.156 3.189 1.00 0.00 C ATOM 274 C VAL A 21 3.375 -5.520 3.880 1.00 0.00 C ATOM 275 O VAL A 21 3.720 -5.615 5.042 1.00 0.00 O ATOM 276 CB VAL A 21 4.576 -3.371 3.435 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.785 -4.272 3.169 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.625 -2.166 2.494 1.00 0.00 C ATOM 0 H VAL A 21 2.260 -3.035 4.687 1.00 0.00 H new ATOM 0 HA VAL A 21 3.148 -4.300 2.117 1.00 0.00 H new ATOM 0 HB VAL A 21 4.600 -3.029 4.470 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.703 -3.711 3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.752 -5.132 3.838 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.762 -4.615 2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.544 -1.606 2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.600 -2.510 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.766 -1.522 2.683 1.00 0.00 H new ATOM 288 N ASP A 22 3.068 -6.574 3.176 1.00 0.00 N ATOM 289 CA ASP A 22 3.136 -7.928 3.794 1.00 0.00 C ATOM 290 C ASP A 22 4.438 -8.615 3.377 1.00 0.00 C ATOM 291 O ASP A 22 4.688 -8.835 2.208 1.00 0.00 O ATOM 292 CB ASP A 22 1.944 -8.763 3.322 1.00 0.00 C ATOM 293 CG ASP A 22 0.651 -8.176 3.891 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.338 -8.480 5.030 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.004 -7.434 3.178 1.00 0.00 O ATOM 0 H ASP A 22 2.773 -6.556 2.200 1.00 0.00 H new ATOM 0 HA ASP A 22 3.107 -7.834 4.880 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.902 -8.773 2.233 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.060 -9.797 3.646 1.00 0.00 H new ATOM 300 N LEU A 23 5.269 -8.956 4.324 1.00 0.00 N ATOM 301 CA LEU A 23 6.553 -9.629 3.980 1.00 0.00 C ATOM 302 C LEU A 23 6.266 -10.885 3.155 1.00 0.00 C ATOM 303 O LEU A 23 5.413 -11.680 3.494 1.00 0.00 O ATOM 304 CB LEU A 23 7.284 -10.020 5.267 1.00 0.00 C ATOM 305 CG LEU A 23 8.468 -9.079 5.488 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.359 -9.079 4.245 1.00 0.00 C ATOM 307 CD2 LEU A 23 7.952 -7.662 5.746 1.00 0.00 C ATOM 0 H LEU A 23 5.114 -8.798 5.320 1.00 0.00 H new ATOM 0 HA LEU A 23 7.176 -8.948 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.602 -9.968 6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.633 -11.051 5.201 1.00 0.00 H new ATOM 0 HG LEU A 23 9.045 -9.418 6.348 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.203 -8.408 4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.727 -10.088 4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.782 -8.741 3.384 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.796 -6.991 5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.374 -7.323 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.318 -7.662 6.632 1.00 0.00 H new ATOM 319 N GLY A 24 6.972 -11.069 2.073 1.00 0.00 N ATOM 320 CA GLY A 24 6.738 -12.274 1.226 1.00 0.00 C ATOM 321 C GLY A 24 5.944 -11.876 -0.020 1.00 0.00 C ATOM 322 O GLY A 24 6.489 -11.738 -1.097 1.00 0.00 O ATOM 0 H GLY A 24 7.700 -10.438 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.690 -12.719 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.192 -13.029 1.792 1.00 0.00 H new ATOM 326 N SER A 25 4.660 -11.694 0.117 1.00 0.00 N ATOM 327 CA SER A 25 3.832 -11.306 -1.060 1.00 0.00 C ATOM 328 C SER A 25 2.413 -10.970 -0.598 1.00 0.00 C ATOM 329 O SER A 25 2.046 -11.210 0.535 1.00 0.00 O ATOM 330 CB SER A 25 3.782 -12.469 -2.052 1.00 0.00 C ATOM 331 OG SER A 25 4.207 -12.014 -3.330 1.00 0.00 O ATOM 0 H SER A 25 4.148 -11.797 0.993 1.00 0.00 H new ATOM 0 HA SER A 25 4.273 -10.434 -1.543 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.424 -13.281 -1.710 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.769 -12.867 -2.113 1.00 0.00 H new ATOM 0 HG SER A 25 4.178 -12.757 -3.968 1.00 0.00 H new ATOM 337 N CYS A 26 1.612 -10.415 -1.465 1.00 0.00 N ATOM 338 CA CYS A 26 0.217 -10.065 -1.073 1.00 0.00 C ATOM 339 C CYS A 26 -0.577 -11.347 -0.817 1.00 0.00 C ATOM 340 O CYS A 26 -0.033 -12.434 -0.803 1.00 0.00 O ATOM 341 CB CYS A 26 -0.445 -9.272 -2.201 1.00 0.00 C ATOM 342 SG CYS A 26 0.134 -7.554 -2.153 1.00 0.00 S ATOM 0 H CYS A 26 1.862 -10.189 -2.428 1.00 0.00 H new ATOM 0 HA CYS A 26 0.235 -9.461 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.205 -9.721 -3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.529 -9.305 -2.095 1.00 0.00 H new ATOM 347 N ASN A 27 -1.861 -11.231 -0.614 1.00 0.00 N ATOM 348 CA ASN A 27 -2.688 -12.443 -0.360 1.00 0.00 C ATOM 349 C ASN A 27 -4.045 -12.290 -1.048 1.00 0.00 C ATOM 350 O ASN A 27 -4.279 -11.346 -1.777 1.00 0.00 O ATOM 351 CB ASN A 27 -2.897 -12.611 1.147 1.00 0.00 C ATOM 352 CG ASN A 27 -1.540 -12.747 1.839 1.00 0.00 C ATOM 353 OD1 ASN A 27 -1.196 -11.952 2.691 1.00 0.00 O ATOM 354 ND2 ASN A 27 -0.747 -13.730 1.507 1.00 0.00 N ATOM 0 H ASN A 27 -2.373 -10.349 -0.613 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.177 -13.320 -0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.437 -11.753 1.548 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.507 -13.492 1.344 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.160 -13.830 1.963 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.035 -14.398 0.792 1.00 0.00 H new ATOM 361 N ALA A 28 -4.943 -13.210 -0.825 1.00 0.00 N ATOM 362 CA ALA A 28 -6.284 -13.116 -1.467 1.00 0.00 C ATOM 363 C ALA A 28 -7.187 -12.209 -0.628 1.00 0.00 C ATOM 364 O ALA A 28 -7.130 -12.209 0.585 1.00 0.00 O ATOM 365 CB ALA A 28 -6.905 -14.511 -1.558 1.00 0.00 C ATOM 0 H ALA A 28 -4.806 -14.023 -0.225 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.180 -12.699 -2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.886 -14.443 -2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.261 -15.158 -2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.010 -14.928 -0.557 1.00 0.00 H new ATOM 371 N GLY A 29 -8.023 -11.436 -1.267 1.00 0.00 N ATOM 372 CA GLY A 29 -8.930 -10.530 -0.505 1.00 0.00 C ATOM 373 C GLY A 29 -8.342 -9.118 -0.484 1.00 0.00 C ATOM 374 O GLY A 29 -8.997 -8.167 -0.105 1.00 0.00 O ATOM 0 H GLY A 29 -8.117 -11.393 -2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.918 -10.517 -0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.057 -10.898 0.513 1.00 0.00 H new ATOM 378 N TRP A 30 -7.110 -8.973 -0.888 1.00 0.00 N ATOM 379 CA TRP A 30 -6.481 -7.622 -0.891 1.00 0.00 C ATOM 380 C TRP A 30 -6.476 -7.065 -2.316 1.00 0.00 C ATOM 381 O TRP A 30 -6.507 -7.803 -3.281 1.00 0.00 O ATOM 382 CB TRP A 30 -5.042 -7.728 -0.379 1.00 0.00 C ATOM 383 CG TRP A 30 -5.050 -7.842 1.111 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.452 -8.932 1.805 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.648 -6.852 2.102 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.320 -8.674 3.158 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.828 -7.405 3.391 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.148 -5.540 2.007 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.524 -6.683 4.546 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.840 -4.810 3.167 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.028 -5.381 4.435 1.00 0.00 C ATOM 0 H TRP A 30 -6.512 -9.731 -1.216 1.00 0.00 H new ATOM 0 HA TRP A 30 -7.049 -6.955 -0.242 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.552 -8.597 -0.818 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.471 -6.851 -0.684 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.816 -9.853 1.373 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.557 -9.340 3.893 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.000 -5.091 1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.671 -7.127 5.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.456 -3.804 3.082 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.790 -4.815 5.324 1.00 0.00 H new ATOM 402 N GLU A 31 -6.434 -5.769 -2.456 1.00 0.00 N ATOM 403 CA GLU A 31 -6.426 -5.167 -3.819 1.00 0.00 C ATOM 404 C GLU A 31 -5.065 -4.517 -4.080 1.00 0.00 C ATOM 405 O GLU A 31 -4.780 -3.441 -3.594 1.00 0.00 O ATOM 406 CB GLU A 31 -7.525 -4.107 -3.916 1.00 0.00 C ATOM 407 CG GLU A 31 -8.891 -4.792 -3.987 1.00 0.00 C ATOM 408 CD GLU A 31 -9.443 -4.682 -5.411 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.133 -5.548 -6.213 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.165 -3.736 -5.674 1.00 0.00 O ATOM 0 H GLU A 31 -6.405 -5.101 -1.686 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.606 -5.945 -4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.483 -3.445 -3.051 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.371 -3.488 -4.800 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.800 -5.840 -3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.580 -4.328 -3.281 1.00 0.00 H new ATOM 417 N LYS A 32 -4.226 -5.162 -4.843 1.00 0.00 N ATOM 418 CA LYS A 32 -2.882 -4.584 -5.134 1.00 0.00 C ATOM 419 C LYS A 32 -3.022 -3.089 -5.422 1.00 0.00 C ATOM 420 O LYS A 32 -3.758 -2.681 -6.299 1.00 0.00 O ATOM 421 CB LYS A 32 -2.279 -5.284 -6.354 1.00 0.00 C ATOM 422 CG LYS A 32 -0.759 -5.116 -6.339 1.00 0.00 C ATOM 423 CD LYS A 32 -0.116 -6.204 -7.202 1.00 0.00 C ATOM 424 CE LYS A 32 0.326 -5.602 -8.537 1.00 0.00 C ATOM 425 NZ LYS A 32 -0.350 -6.319 -9.654 1.00 0.00 N ATOM 0 H LYS A 32 -4.413 -6.065 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.230 -4.729 -4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.539 -6.343 -6.344 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.693 -4.863 -7.270 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.488 -4.130 -6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.386 -5.180 -5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.741 -6.635 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.825 -7.014 -7.373 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.078 -4.541 -8.569 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.408 -5.680 -8.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.049 -5.910 -10.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.092 -7.326 -9.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.381 -6.222 -9.555 1.00 0.00 H new ATOM 439 N CYS A 33 -2.320 -2.266 -4.691 1.00 0.00 N ATOM 440 CA CYS A 33 -2.415 -0.798 -4.924 1.00 0.00 C ATOM 441 C CYS A 33 -1.169 -0.319 -5.670 1.00 0.00 C ATOM 442 O CYS A 33 -1.153 0.748 -6.252 1.00 0.00 O ATOM 443 CB CYS A 33 -2.516 -0.072 -3.580 1.00 0.00 C ATOM 444 SG CYS A 33 -3.897 1.097 -3.630 1.00 0.00 S ATOM 0 H CYS A 33 -1.686 -2.547 -3.943 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.302 -0.582 -5.520 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.664 -0.792 -2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.586 0.456 -3.368 1.00 0.00 H new ATOM 449 N ALA A 34 -0.123 -1.099 -5.659 1.00 0.00 N ATOM 450 CA ALA A 34 1.121 -0.688 -6.367 1.00 0.00 C ATOM 451 C ALA A 34 1.737 -1.901 -7.065 1.00 0.00 C ATOM 452 O ALA A 34 1.977 -2.924 -6.453 1.00 0.00 O ATOM 453 CB ALA A 34 2.121 -0.124 -5.354 1.00 0.00 C ATOM 0 H ALA A 34 -0.077 -2.004 -5.190 1.00 0.00 H new ATOM 0 HA ALA A 34 0.881 0.075 -7.108 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.032 0.177 -5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.684 0.741 -4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.359 -0.888 -4.614 1.00 0.00 H new ATOM 459 N SER A 35 1.998 -1.799 -8.339 1.00 0.00 N ATOM 460 CA SER A 35 2.603 -2.950 -9.067 1.00 0.00 C ATOM 461 C SER A 35 3.738 -3.534 -8.224 1.00 0.00 C ATOM 462 O SER A 35 4.062 -4.701 -8.321 1.00 0.00 O ATOM 463 CB SER A 35 3.156 -2.471 -10.410 1.00 0.00 C ATOM 464 OG SER A 35 3.512 -1.098 -10.309 1.00 0.00 O ATOM 0 H SER A 35 1.819 -0.971 -8.906 1.00 0.00 H new ATOM 0 HA SER A 35 1.846 -3.714 -9.242 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.026 -3.064 -10.690 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.410 -2.609 -11.193 1.00 0.00 H new ATOM 0 HG SER A 35 3.868 -0.788 -11.168 1.00 0.00 H new ATOM 470 N TYR A 36 4.341 -2.727 -7.395 1.00 0.00 N ATOM 471 CA TYR A 36 5.452 -3.226 -6.540 1.00 0.00 C ATOM 472 C TYR A 36 5.533 -2.370 -5.272 1.00 0.00 C ATOM 473 O TYR A 36 4.526 -1.976 -4.717 1.00 0.00 O ATOM 474 CB TYR A 36 6.770 -3.139 -7.312 1.00 0.00 C ATOM 475 CG TYR A 36 7.727 -4.187 -6.795 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.279 -5.496 -6.577 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.060 -3.850 -6.531 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.165 -6.468 -6.096 1.00 0.00 C ATOM 479 CE2 TYR A 36 9.945 -4.822 -6.051 1.00 0.00 C ATOM 480 CZ TYR A 36 9.499 -6.131 -5.834 1.00 0.00 C ATOM 481 OH TYR A 36 10.372 -7.089 -5.360 1.00 0.00 O ATOM 0 H TYR A 36 4.111 -1.741 -7.273 1.00 0.00 H new ATOM 0 HA TYR A 36 5.269 -4.265 -6.265 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.591 -3.289 -8.377 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.205 -2.146 -7.199 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.250 -5.756 -6.780 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.405 -2.840 -6.698 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.820 -7.477 -5.927 1.00 0.00 H new ATOM 0 HE2 TYR A 36 10.973 -4.562 -5.848 1.00 0.00 H new ATOM 0 HH TYR A 36 11.258 -6.690 -5.232 1.00 0.00 H new ATOM 491 N TYR A 37 6.717 -2.077 -4.803 1.00 0.00 N ATOM 492 CA TYR A 37 6.842 -1.249 -3.572 1.00 0.00 C ATOM 493 C TYR A 37 8.317 -0.939 -3.315 1.00 0.00 C ATOM 494 O TYR A 37 8.786 0.152 -3.567 1.00 0.00 O ATOM 495 CB TYR A 37 6.266 -2.023 -2.385 1.00 0.00 C ATOM 496 CG TYR A 37 6.537 -1.271 -1.105 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.510 0.128 -1.096 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.814 -1.975 0.073 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.761 0.824 0.092 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.065 -1.279 1.261 1.00 0.00 C ATOM 501 CZ TYR A 37 7.038 0.120 1.272 1.00 0.00 C ATOM 502 OH TYR A 37 7.285 0.808 2.442 1.00 0.00 O ATOM 0 H TYR A 37 7.599 -2.375 -5.219 1.00 0.00 H new ATOM 0 HA TYR A 37 6.294 -0.315 -3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.193 -2.162 -2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.712 -3.016 -2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.296 0.670 -2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.834 -3.055 0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.741 1.904 0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.280 -1.822 2.170 1.00 0.00 H new ATOM 0 HH TYR A 37 7.458 0.171 3.166 1.00 0.00 H new ATOM 512 N THR A 38 9.051 -1.895 -2.818 1.00 0.00 N ATOM 513 CA THR A 38 10.497 -1.664 -2.547 1.00 0.00 C ATOM 514 C THR A 38 11.314 -2.758 -3.251 1.00 0.00 C ATOM 515 O THR A 38 11.107 -3.030 -4.418 1.00 0.00 O ATOM 516 CB THR A 38 10.730 -1.691 -1.032 1.00 0.00 C ATOM 517 OG1 THR A 38 12.085 -1.370 -0.747 1.00 0.00 O ATOM 518 CG2 THR A 38 10.395 -3.078 -0.482 1.00 0.00 C ATOM 0 H THR A 38 8.711 -2.829 -2.587 1.00 0.00 H new ATOM 0 HA THR A 38 10.812 -0.693 -2.929 1.00 0.00 H new ATOM 0 HB THR A 38 10.083 -0.954 -0.556 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.228 -1.387 0.222 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.562 -3.092 0.595 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.350 -3.309 -0.690 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.033 -3.822 -0.958 1.00 0.00 H new ATOM 526 N ILE A 39 12.232 -3.396 -2.573 1.00 0.00 N ATOM 527 CA ILE A 39 13.030 -4.465 -3.235 1.00 0.00 C ATOM 528 C ILE A 39 12.911 -5.755 -2.422 1.00 0.00 C ATOM 529 O ILE A 39 13.492 -6.768 -2.756 1.00 0.00 O ATOM 530 CB ILE A 39 14.497 -4.038 -3.306 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.658 -2.944 -4.364 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.361 -5.243 -3.684 1.00 0.00 C ATOM 533 CD1 ILE A 39 14.041 -3.414 -5.683 1.00 0.00 C ATOM 0 H ILE A 39 12.462 -3.223 -1.594 1.00 0.00 H new ATOM 0 HA ILE A 39 12.655 -4.632 -4.245 1.00 0.00 H new ATOM 0 HB ILE A 39 14.812 -3.655 -2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.173 -2.027 -4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 39 15.714 -2.713 -4.506 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.407 -4.939 -3.735 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.246 -6.023 -2.932 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.047 -5.626 -4.655 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.156 -2.635 -6.436 1.00 0.00 H new ATOM 0 HD12 ILE A 39 14.546 -4.320 -6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 39 12.981 -3.623 -5.535 1.00 0.00 H new ATOM 545 N ILE A 40 12.163 -5.723 -1.353 1.00 0.00 N ATOM 546 CA ILE A 40 12.004 -6.939 -0.514 1.00 0.00 C ATOM 547 C ILE A 40 10.552 -7.038 -0.037 1.00 0.00 C ATOM 548 O ILE A 40 10.215 -7.839 0.811 1.00 0.00 O ATOM 549 CB ILE A 40 12.942 -6.836 0.692 1.00 0.00 C ATOM 550 CG1 ILE A 40 14.389 -7.015 0.227 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.598 -7.923 1.707 1.00 0.00 C ATOM 552 CD1 ILE A 40 14.538 -8.367 -0.471 1.00 0.00 C ATOM 0 H ILE A 40 11.654 -4.902 -1.025 1.00 0.00 H new ATOM 0 HA ILE A 40 12.252 -7.829 -1.093 1.00 0.00 H new ATOM 0 HB ILE A 40 12.825 -5.857 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.665 -6.210 -0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 40 15.066 -6.958 1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.268 -7.846 2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 40 11.568 -7.797 2.040 1.00 0.00 H new ATOM 0 HG23 ILE A 40 12.713 -8.903 1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 40 15.569 -8.494 -0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 40 14.279 -9.166 0.224 1.00 0.00 H new ATOM 0 HD13 ILE A 40 13.873 -8.407 -1.333 1.00 0.00 H new ATOM 564 N ALA A 41 9.687 -6.225 -0.579 1.00 0.00 N ATOM 565 CA ALA A 41 8.259 -6.270 -0.156 1.00 0.00 C ATOM 566 C ALA A 41 7.376 -5.663 -1.249 1.00 0.00 C ATOM 567 O ALA A 41 7.845 -5.279 -2.301 1.00 0.00 O ATOM 568 CB ALA A 41 8.085 -5.467 1.135 1.00 0.00 C ATOM 0 H ALA A 41 9.907 -5.533 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 41 7.967 -7.307 0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.041 -5.499 1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.710 -5.897 1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.381 -4.432 0.962 1.00 0.00 H new ATOM 574 N ASP A 42 6.098 -5.573 -1.001 1.00 0.00 N ATOM 575 CA ASP A 42 5.177 -4.989 -2.017 1.00 0.00 C ATOM 576 C ASP A 42 4.283 -3.945 -1.344 1.00 0.00 C ATOM 577 O ASP A 42 4.667 -3.320 -0.376 1.00 0.00 O ATOM 578 CB ASP A 42 4.307 -6.097 -2.614 1.00 0.00 C ATOM 579 CG ASP A 42 5.190 -7.279 -3.017 1.00 0.00 C ATOM 580 OD1 ASP A 42 6.247 -7.039 -3.577 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.795 -8.404 -2.759 1.00 0.00 O ATOM 0 H ASP A 42 5.651 -5.879 -0.137 1.00 0.00 H new ATOM 0 HA ASP A 42 5.757 -4.518 -2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.560 -6.418 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.766 -5.721 -3.482 1.00 0.00 H new ATOM 586 N CYS A 43 3.096 -3.749 -1.847 1.00 0.00 N ATOM 587 CA CYS A 43 2.185 -2.746 -1.232 1.00 0.00 C ATOM 588 C CYS A 43 0.761 -2.976 -1.741 1.00 0.00 C ATOM 589 O CYS A 43 0.381 -2.496 -2.791 1.00 0.00 O ATOM 590 CB CYS A 43 2.646 -1.338 -1.612 1.00 0.00 C ATOM 591 SG CYS A 43 3.685 -0.665 -0.287 1.00 0.00 S ATOM 0 H CYS A 43 2.718 -4.240 -2.657 1.00 0.00 H new ATOM 0 HA CYS A 43 2.204 -2.851 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.204 -1.367 -2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.783 -0.693 -1.775 1.00 0.00 H new ATOM 596 N CYS A 44 -0.029 -3.711 -1.007 1.00 0.00 N ATOM 597 CA CYS A 44 -1.426 -3.978 -1.449 1.00 0.00 C ATOM 598 C CYS A 44 -2.386 -3.045 -0.707 1.00 0.00 C ATOM 599 O CYS A 44 -1.985 -2.265 0.133 1.00 0.00 O ATOM 600 CB CYS A 44 -1.790 -5.431 -1.140 1.00 0.00 C ATOM 601 SG CYS A 44 -1.502 -6.452 -2.610 1.00 0.00 S ATOM 0 H CYS A 44 0.234 -4.139 -0.119 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.505 -3.802 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.191 -5.798 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.835 -5.499 -0.836 1.00 0.00 H new ATOM 606 N ARG A 45 -3.652 -3.121 -1.011 1.00 0.00 N ATOM 607 CA ARG A 45 -4.639 -2.242 -0.325 1.00 0.00 C ATOM 608 C ARG A 45 -5.895 -3.050 0.008 1.00 0.00 C ATOM 609 O ARG A 45 -6.783 -3.197 -0.807 1.00 0.00 O ATOM 610 CB ARG A 45 -5.010 -1.077 -1.244 1.00 0.00 C ATOM 611 CG ARG A 45 -6.087 -0.220 -0.575 1.00 0.00 C ATOM 612 CD ARG A 45 -7.381 -0.302 -1.387 1.00 0.00 C ATOM 613 NE ARG A 45 -7.255 0.544 -2.607 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.323 0.903 -3.266 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.166 1.744 -2.732 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.548 0.421 -4.457 1.00 0.00 N ATOM 0 H ARG A 45 -4.046 -3.755 -1.706 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.202 -1.853 0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.128 -0.472 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.373 -1.455 -2.199 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.262 -0.566 0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.753 0.815 -0.507 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.582 -1.336 -1.667 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.224 0.034 -0.783 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.334 0.843 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.990 2.120 -1.800 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.001 2.025 -3.246 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.889 -0.237 -4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.383 0.702 -4.972 1.00 0.00 H new ATOM 630 N LYS A 46 -5.975 -3.575 1.200 1.00 0.00 N ATOM 631 CA LYS A 46 -7.173 -4.375 1.583 1.00 0.00 C ATOM 632 C LYS A 46 -8.438 -3.657 1.109 1.00 0.00 C ATOM 633 O LYS A 46 -8.461 -2.451 0.959 1.00 0.00 O ATOM 634 CB LYS A 46 -7.216 -4.532 3.105 1.00 0.00 C ATOM 635 CG LYS A 46 -7.800 -5.900 3.460 1.00 0.00 C ATOM 636 CD LYS A 46 -8.848 -5.737 4.564 1.00 0.00 C ATOM 637 CE LYS A 46 -8.148 -5.566 5.912 1.00 0.00 C ATOM 638 NZ LYS A 46 -7.886 -4.120 6.157 1.00 0.00 N ATOM 0 H LYS A 46 -5.263 -3.485 1.925 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.117 -5.359 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.213 -4.434 3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.822 -3.740 3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.253 -6.354 2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.007 -6.570 3.792 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.478 -4.872 4.357 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.502 -6.608 4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.768 -5.974 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.211 -6.123 5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.817 -3.948 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.993 -3.846 5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.665 -3.554 5.763 1.00 0.00 H new ATOM 652 N LYS A 47 -9.492 -4.389 0.871 1.00 0.00 N ATOM 653 CA LYS A 47 -10.754 -3.749 0.406 1.00 0.00 C ATOM 654 C LYS A 47 -11.287 -2.818 1.498 1.00 0.00 C ATOM 655 O LYS A 47 -11.974 -3.241 2.406 1.00 0.00 O ATOM 656 CB LYS A 47 -11.794 -4.830 0.105 1.00 0.00 C ATOM 657 CG LYS A 47 -11.252 -5.775 -0.969 1.00 0.00 C ATOM 658 CD LYS A 47 -11.820 -7.178 -0.749 1.00 0.00 C ATOM 659 CE LYS A 47 -12.217 -7.786 -2.095 1.00 0.00 C ATOM 660 NZ LYS A 47 -10.997 -8.286 -2.792 1.00 0.00 N ATOM 0 H LYS A 47 -9.533 -5.402 0.979 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.557 -3.173 -0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -12.027 -5.388 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.723 -4.372 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.526 -5.412 -1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.163 -5.802 -0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -11.079 -7.809 -0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.687 -7.131 -0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -12.923 -8.602 -1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.720 -7.039 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.881 -7.782 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -10.163 -8.120 -2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -11.095 -9.305 -2.975 1.00 0.00 H new ATOM 674 N LYS A 48 -10.975 -1.554 1.417 1.00 0.00 N ATOM 675 CA LYS A 48 -11.464 -0.599 2.451 1.00 0.00 C ATOM 676 C LYS A 48 -11.434 0.824 1.886 1.00 0.00 C ATOM 677 O LYS A 48 -10.553 1.600 2.198 1.00 0.00 O ATOM 678 CB LYS A 48 -10.562 -0.676 3.685 1.00 0.00 C ATOM 679 CG LYS A 48 -9.107 -0.848 3.245 1.00 0.00 C ATOM 680 CD LYS A 48 -8.178 -0.533 4.419 1.00 0.00 C ATOM 681 CE LYS A 48 -7.160 0.527 3.996 1.00 0.00 C ATOM 682 NZ LYS A 48 -6.500 1.092 5.207 1.00 0.00 N ATOM 0 H LYS A 48 -10.403 -1.141 0.680 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.485 -0.858 2.731 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.668 0.230 4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.863 -1.512 4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -8.939 -1.868 2.898 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.889 -0.186 2.407 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.758 -0.176 5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.663 -1.438 4.742 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.414 0.087 3.334 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.656 1.320 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.319 2.106 5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.121 0.965 6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.599 0.599 5.373 1.00 0.00 H new