USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 11 SER OG : rot 67:sc= 1.28 USER MOD Single : A 14 SER OG : rot -74:sc= 1.31 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 22.164 25.670 26.540 1.00 0.00 N ATOM 58 CA LEU A 5 23.537 25.557 27.038 1.00 0.00 C ATOM 59 C LEU A 5 23.634 24.662 28.281 1.00 0.00 C ATOM 60 O LEU A 5 24.612 23.929 28.413 1.00 0.00 O ATOM 61 CB LEU A 5 24.097 26.969 27.304 1.00 0.00 C ATOM 62 CG LEU A 5 25.546 27.010 27.833 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.563 26.414 26.857 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.951 28.458 28.112 1.00 0.00 C ATOM 0 HA LEU A 5 24.144 25.070 26.275 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.048 27.542 26.378 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.450 27.470 28.024 1.00 0.00 H new ATOM 0 HG LEU A 5 25.557 26.406 28.741 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.561 26.474 27.290 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.314 25.371 26.664 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.539 26.972 25.921 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.975 28.484 28.485 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.886 29.038 27.191 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.282 28.886 28.858 1.00 0.00 H new ATOM 76 N ARG A 6 22.635 24.670 29.177 1.00 0.00 N ATOM 77 CA ARG A 6 22.640 23.805 30.373 1.00 0.00 C ATOM 78 C ARG A 6 22.531 22.323 29.999 1.00 0.00 C ATOM 79 O ARG A 6 23.357 21.538 30.471 1.00 0.00 O ATOM 80 CB ARG A 6 21.559 24.230 31.382 1.00 0.00 C ATOM 81 CG ARG A 6 21.793 25.655 31.912 1.00 0.00 C ATOM 82 CD ARG A 6 20.878 26.018 33.091 1.00 0.00 C ATOM 83 NE ARG A 6 19.450 25.830 32.778 1.00 0.00 N ATOM 84 CZ ARG A 6 18.651 26.646 32.116 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.026 27.817 31.687 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.431 26.284 31.863 1.00 0.00 N ATOM 0 H ARG A 6 21.811 25.266 29.098 1.00 0.00 H new ATOM 0 HA ARG A 6 23.603 23.935 30.867 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.579 24.176 30.908 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.548 23.530 32.217 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.833 25.754 32.223 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.633 26.368 31.103 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.141 25.405 33.953 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.051 27.056 33.374 1.00 0.00 H new ATOM 0 HE ARG A 6 19.028 24.964 33.114 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.978 28.142 31.858 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.368 28.409 31.180 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.094 25.373 32.175 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.809 26.910 31.352 1.00 0.00 H new ATOM 100 N ARG A 7 21.624 21.958 29.074 1.00 0.00 N ATOM 101 CA ARG A 7 21.561 20.597 28.492 1.00 0.00 C ATOM 102 C ARG A 7 22.868 20.205 27.802 1.00 0.00 C ATOM 103 O ARG A 7 23.342 19.087 28.002 1.00 0.00 O ATOM 104 CB ARG A 7 20.407 20.454 27.483 1.00 0.00 C ATOM 105 CG ARG A 7 19.011 20.526 28.111 1.00 0.00 C ATOM 106 CD ARG A 7 17.926 20.277 27.052 1.00 0.00 C ATOM 107 NE ARG A 7 16.586 20.550 27.596 1.00 0.00 N ATOM 108 CZ ARG A 7 15.468 20.742 26.921 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.393 20.632 25.625 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.372 21.075 27.537 1.00 0.00 N ATOM 0 H ARG A 7 20.915 22.593 28.708 1.00 0.00 H new ATOM 0 HA ARG A 7 21.387 19.926 29.333 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.496 21.239 26.732 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.510 19.502 26.962 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.926 19.786 28.907 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.862 21.504 28.568 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.107 20.912 26.185 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.979 19.244 26.707 1.00 0.00 H new ATOM 0 HE ARG A 7 16.513 20.596 28.612 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.223 20.387 25.085 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.504 20.791 25.150 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.371 21.190 28.550 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.513 21.221 27.007 1.00 0.00 H new ATOM 124 N CYS A 8 23.470 21.111 27.028 1.00 0.00 N ATOM 125 CA CYS A 8 24.749 20.866 26.359 1.00 0.00 C ATOM 126 C CYS A 8 25.879 20.572 27.360 1.00 0.00 C ATOM 127 O CYS A 8 26.541 19.538 27.280 1.00 0.00 O ATOM 128 CB CYS A 8 25.090 22.075 25.480 1.00 0.00 C ATOM 129 SG CYS A 8 26.690 21.982 24.638 1.00 0.00 S ATOM 0 H CYS A 8 23.083 22.037 26.847 1.00 0.00 H new ATOM 0 HA CYS A 8 24.652 19.976 25.737 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.308 22.192 24.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.074 22.972 26.100 1.00 0.00 H new ATOM 134 N GLU A 9 26.054 21.447 28.350 1.00 0.00 N ATOM 135 CA GLU A 9 27.088 21.323 29.376 1.00 0.00 C ATOM 136 C GLU A 9 26.949 20.036 30.183 1.00 0.00 C ATOM 137 O GLU A 9 27.911 19.275 30.263 1.00 0.00 O ATOM 138 CB GLU A 9 27.032 22.544 30.305 1.00 0.00 C ATOM 139 CG GLU A 9 27.717 23.766 29.685 1.00 0.00 C ATOM 140 CD GLU A 9 29.213 23.786 30.013 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.886 22.734 29.970 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.724 24.864 30.406 1.00 0.00 O1- ATOM 0 H GLU A 9 25.471 22.276 28.463 1.00 0.00 H new ATOM 0 HA GLU A 9 28.055 21.281 28.875 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.992 22.784 30.526 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.512 22.301 31.253 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.579 23.754 28.604 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.248 24.677 30.057 1.00 0.00 H new ATOM 149 N LEU A 10 25.767 19.732 30.736 1.00 0.00 N ATOM 150 CA LEU A 10 25.604 18.514 31.538 1.00 0.00 C ATOM 151 C LEU A 10 25.847 17.243 30.700 1.00 0.00 C ATOM 152 O LEU A 10 26.431 16.277 31.203 1.00 0.00 O ATOM 153 CB LEU A 10 24.261 18.549 32.299 1.00 0.00 C ATOM 154 CG LEU A 10 22.982 18.234 31.498 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.661 16.734 31.466 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.775 18.925 32.136 1.00 0.00 C ATOM 0 H LEU A 10 24.925 20.301 30.645 1.00 0.00 H new ATOM 0 HA LEU A 10 26.377 18.478 32.306 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.324 17.841 33.125 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.148 19.541 32.737 1.00 0.00 H new ATOM 0 HG LEU A 10 23.168 18.590 30.485 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.751 16.569 30.889 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.487 16.195 31.003 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.516 16.371 32.484 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.878 18.695 31.561 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.651 18.570 33.159 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.935 20.003 32.143 1.00 0.00 H new ATOM 168 N SER A 11 25.487 17.279 29.410 1.00 0.00 N ATOM 169 CA SER A 11 25.719 16.191 28.455 1.00 0.00 C ATOM 170 C SER A 11 27.205 15.977 28.161 1.00 0.00 C ATOM 171 O SER A 11 27.665 14.836 28.225 1.00 0.00 O ATOM 172 CB SER A 11 24.963 16.435 27.143 1.00 0.00 C ATOM 173 OG SER A 11 23.577 16.550 27.404 1.00 0.00 O ATOM 0 H SER A 11 25.017 18.083 28.994 1.00 0.00 H new ATOM 0 HA SER A 11 25.338 15.285 28.926 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.329 17.344 26.665 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.145 15.614 26.449 1.00 0.00 H new ATOM 0 HG SER A 11 23.409 17.363 27.925 1.00 0.00 H new ATOM 179 N CYS A 12 27.981 17.035 27.893 1.00 0.00 N ATOM 180 CA CYS A 12 29.432 16.924 27.690 1.00 0.00 C ATOM 181 C CYS A 12 30.169 16.536 28.986 1.00 0.00 C ATOM 182 O CYS A 12 31.050 15.671 28.966 1.00 0.00 O ATOM 183 CB CYS A 12 29.987 18.244 27.135 1.00 0.00 C ATOM 184 SG CYS A 12 29.324 18.779 25.537 1.00 0.00 S ATOM 0 H CYS A 12 27.624 17.987 27.811 1.00 0.00 H new ATOM 0 HA CYS A 12 29.605 16.126 26.968 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.797 19.030 27.866 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.069 18.149 27.043 1.00 0.00 H new ATOM 189 N ARG A 13 29.794 17.118 30.136 1.00 0.00 N ATOM 190 CA ARG A 13 30.461 16.904 31.426 1.00 0.00 C ATOM 191 C ARG A 13 30.281 15.477 31.949 1.00 0.00 C ATOM 192 O ARG A 13 31.158 14.962 32.648 1.00 0.00 O ATOM 193 CB ARG A 13 29.953 17.971 32.400 1.00 0.00 C ATOM 194 CG ARG A 13 30.498 19.362 32.041 1.00 0.00 C ATOM 195 CD ARG A 13 29.951 20.401 33.021 1.00 0.00 C ATOM 196 NE ARG A 13 30.265 21.765 32.577 1.00 0.00 N ATOM 197 CZ ARG A 13 30.747 22.771 33.288 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.026 22.678 34.555 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.966 23.919 32.722 1.00 0.00 N ATOM 0 H ARG A 13 29.005 17.761 30.194 1.00 0.00 H new ATOM 0 HA ARG A 13 31.539 17.011 31.308 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.863 17.990 32.385 1.00 0.00 H new ATOM 0 HB3 ARG A 13 30.253 17.712 33.415 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.587 19.356 32.074 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.212 19.623 31.022 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.871 20.285 33.113 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.375 20.231 34.010 1.00 0.00 H new ATOM 0 HE ARG A 13 30.088 21.963 31.592 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.875 21.798 35.047 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.396 23.486 35.056 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.766 24.045 31.730 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.338 24.695 33.270 1.00 0.00 H new ATOM 213 N SER A 14 29.214 14.798 31.518 1.00 0.00 N ATOM 214 CA SER A 14 29.024 13.354 31.732 1.00 0.00 C ATOM 215 C SER A 14 30.117 12.507 31.046 1.00 0.00 C ATOM 216 O SER A 14 30.501 11.459 31.564 1.00 0.00 O ATOM 217 CB SER A 14 27.627 12.923 31.261 1.00 0.00 C ATOM 218 OG SER A 14 27.568 12.690 29.860 1.00 0.00 O ATOM 0 H SER A 14 28.449 15.236 31.006 1.00 0.00 H new ATOM 0 HA SER A 14 29.110 13.173 32.803 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.334 12.015 31.789 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.904 13.694 31.528 1.00 0.00 H new ATOM 0 HG SER A 14 27.579 13.547 29.385 1.00 0.00 H new ATOM 224 N LEU A 15 30.664 12.980 29.916 1.00 0.00 N ATOM 225 CA LEU A 15 31.771 12.358 29.174 1.00 0.00 C ATOM 226 C LEU A 15 33.149 12.733 29.743 1.00 0.00 C ATOM 227 O LEU A 15 34.127 12.031 29.483 1.00 0.00 O ATOM 228 CB LEU A 15 31.738 12.770 27.685 1.00 0.00 C ATOM 229 CG LEU A 15 30.362 12.801 27.008 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.507 13.239 25.550 1.00 0.00 C ATOM 231 CD2 LEU A 15 29.669 11.438 27.050 1.00 0.00 C ATOM 0 H LEU A 15 30.334 13.840 29.477 1.00 0.00 H new ATOM 0 HA LEU A 15 31.630 11.282 29.276 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.183 13.761 27.597 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.376 12.083 27.128 1.00 0.00 H new ATOM 0 HG LEU A 15 29.748 13.513 27.560 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.525 13.258 25.077 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.948 14.235 25.511 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.151 12.536 25.021 1.00 0.00 H new ATOM 0 HD21 LEU A 15 28.698 11.508 26.559 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.284 10.701 26.534 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.530 11.132 28.087 1.00 0.00 H new ATOM 243 N GLY A 16 33.226 13.847 30.479 1.00 0.00 N ATOM 244 CA GLY A 16 34.449 14.385 31.080 1.00 0.00 C ATOM 245 C GLY A 16 34.936 15.717 30.494 1.00 0.00 C ATOM 246 O GLY A 16 36.080 16.087 30.766 1.00 0.00 O ATOM 0 H GLY A 16 32.406 14.420 30.679 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.281 14.517 32.149 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.243 13.647 30.971 1.00 0.00 H new ATOM 250 N LEU A 17 34.139 16.433 29.685 1.00 0.00 N ATOM 251 CA LEU A 17 34.555 17.692 29.045 1.00 0.00 C ATOM 252 C LEU A 17 33.437 18.751 29.002 1.00 0.00 C ATOM 253 O LEU A 17 32.273 18.430 29.187 1.00 0.00 O ATOM 254 CB LEU A 17 35.146 17.396 27.653 1.00 0.00 C ATOM 255 CG LEU A 17 34.351 16.469 26.713 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.749 16.771 25.269 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.654 14.977 26.903 1.00 0.00 C ATOM 0 H LEU A 17 33.185 16.154 29.455 1.00 0.00 H new ATOM 0 HA LEU A 17 35.333 18.140 29.663 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.289 18.348 27.141 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.134 16.959 27.796 1.00 0.00 H new ATOM 0 HG LEU A 17 33.302 16.656 26.941 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.192 16.120 24.594 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.522 17.812 25.039 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.817 16.596 25.142 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.055 14.392 26.205 1.00 0.00 H new ATOM 0 HD22 LEU A 17 35.712 14.794 26.715 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.411 14.683 27.924 1.00 0.00 H new ATOM 269 N LEU A 18 33.771 20.022 28.775 1.00 0.00 N ATOM 270 CA LEU A 18 32.804 21.134 28.765 1.00 0.00 C ATOM 271 C LEU A 18 32.107 21.298 27.406 1.00 0.00 C ATOM 272 O LEU A 18 32.686 21.008 26.355 1.00 0.00 O ATOM 273 CB LEU A 18 33.477 22.448 29.208 1.00 0.00 C ATOM 274 CG LEU A 18 33.529 22.615 30.737 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.538 21.706 31.439 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.877 24.059 31.089 1.00 0.00 C ATOM 0 H LEU A 18 34.730 20.317 28.590 1.00 0.00 H new ATOM 0 HA LEU A 18 32.025 20.884 29.485 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.491 22.482 28.810 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.937 23.290 28.775 1.00 0.00 H new ATOM 0 HG LEU A 18 32.537 22.333 31.090 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.508 21.890 32.513 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.287 20.664 31.242 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.539 21.915 31.063 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.912 24.171 32.173 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.849 24.312 30.666 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.118 24.726 30.680 1.00 0.00 H new ATOM 288 N GLY A 19 30.868 21.799 27.446 1.00 0.00 N ATOM 289 CA GLY A 19 30.008 22.063 26.289 1.00 0.00 C ATOM 290 C GLY A 19 29.834 23.555 25.981 1.00 0.00 C ATOM 291 O GLY A 19 29.711 24.382 26.887 1.00 0.00 O ATOM 0 H GLY A 19 30.417 22.043 28.328 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.428 21.567 25.414 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.028 21.621 26.467 1.00 0.00 H new ATOM 295 N LYS A 20 29.853 23.915 24.695 1.00 0.00 N ATOM 296 CA LYS A 20 29.616 25.267 24.157 1.00 0.00 C ATOM 297 C LYS A 20 28.583 25.195 23.022 1.00 0.00 C ATOM 298 O LYS A 20 28.305 24.117 22.501 1.00 0.00 O ATOM 299 CB LYS A 20 30.927 25.904 23.651 1.00 0.00 C ATOM 300 CG LYS A 20 31.990 26.248 24.715 1.00 0.00 C ATOM 301 CD LYS A 20 32.808 25.044 25.204 1.00 0.00 C ATOM 302 CE LYS A 20 34.074 25.436 25.984 1.00 0.00 C ATOM 303 NZ LYS A 20 33.800 26.158 27.252 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.044 23.238 23.957 1.00 0.00 H new ATOM 0 HA LYS A 20 29.230 25.896 24.959 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.378 25.224 22.928 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.675 26.819 23.114 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.672 26.992 24.303 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.495 26.708 25.571 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.178 24.421 25.839 1.00 0.00 H new ATOM 0 HD3 LYS A 20 33.094 24.437 24.345 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.645 24.535 26.207 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.701 26.062 25.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.699 26.389 27.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.281 27.036 27.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.228 25.556 27.878 1.00 0.00 H new ATOM 317 N CYS A 21 28.005 26.333 22.635 1.00 0.00 N ATOM 318 CA CYS A 21 27.016 26.403 21.559 1.00 0.00 C ATOM 319 C CYS A 21 27.590 26.932 20.236 1.00 0.00 C ATOM 320 O CYS A 21 28.380 27.880 20.235 1.00 0.00 O ATOM 321 CB CYS A 21 25.864 27.293 22.014 1.00 0.00 C ATOM 322 SG CYS A 21 24.933 26.644 23.419 1.00 0.00 S ATOM 0 H CYS A 21 28.211 27.236 23.061 1.00 0.00 H new ATOM 0 HA CYS A 21 26.676 25.387 21.360 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.260 28.274 22.278 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.181 27.439 21.177 1.00 0.00 H new ATOM 0 HG CYS A 21 23.980 27.473 23.728 1.00 0.00 H new ATOM 327 N ILE A 22 27.141 26.370 19.111 1.00 0.00 N ATOM 328 CA ILE A 22 27.382 26.886 17.756 1.00 0.00 C ATOM 329 C ILE A 22 26.222 26.486 16.829 1.00 0.00 C ATOM 330 O ILE A 22 25.726 25.358 16.899 1.00 0.00 O ATOM 331 CB ILE A 22 28.767 26.438 17.238 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.122 27.230 15.965 1.00 0.00 C ATOM 333 CG2 ILE A 22 28.856 24.920 16.999 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.573 27.052 15.519 1.00 0.00 C ATOM 0 H ILE A 22 26.582 25.517 19.115 1.00 0.00 H new ATOM 0 HA ILE A 22 27.408 27.976 17.776 1.00 0.00 H new ATOM 0 HB ILE A 22 29.499 26.657 18.016 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.461 26.917 15.157 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.932 28.289 16.141 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.852 24.667 16.636 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.665 24.393 17.934 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.114 24.624 16.258 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.751 27.638 14.617 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.241 27.392 16.310 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.763 25.999 15.311 1.00 0.00 H new ATOM 346 N GLY A 23 25.724 27.402 15.991 1.00 0.00 N ATOM 347 CA GLY A 23 24.514 27.173 15.178 1.00 0.00 C ATOM 348 C GLY A 23 23.271 26.817 16.019 1.00 0.00 C ATOM 349 O GLY A 23 22.442 26.004 15.600 1.00 0.00 O ATOM 0 H GLY A 23 26.143 28.322 15.854 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.304 28.068 14.593 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.708 26.367 14.470 1.00 0.00 H new ATOM 353 N GLU A 24 23.217 27.340 17.248 1.00 0.00 N ATOM 354 CA GLU A 24 22.264 27.048 18.328 1.00 0.00 C ATOM 355 C GLU A 24 22.166 25.569 18.766 1.00 0.00 C ATOM 356 O GLU A 24 21.214 25.173 19.443 1.00 0.00 O ATOM 357 CB GLU A 24 20.905 27.737 18.090 1.00 0.00 C ATOM 358 CG GLU A 24 21.019 29.236 17.748 1.00 0.00 C ATOM 359 CD GLU A 24 22.005 30.007 18.637 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.978 29.850 19.881 1.00 0.00 O ATOM 361 OE2 GLU A 24 22.864 30.750 18.089 1.00 0.00 O1- ATOM 0 H GLU A 24 23.899 28.041 17.540 1.00 0.00 H new ATOM 0 HA GLU A 24 22.699 27.505 19.217 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.387 27.227 17.278 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.289 27.623 18.982 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.328 29.338 16.708 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.034 29.694 17.835 1.00 0.00 H new ATOM 368 N GLU A 25 23.170 24.755 18.436 1.00 0.00 N ATOM 369 CA GLU A 25 23.334 23.352 18.851 1.00 0.00 C ATOM 370 C GLU A 25 24.642 23.161 19.645 1.00 0.00 C ATOM 371 O GLU A 25 25.501 24.044 19.672 1.00 0.00 O ATOM 372 CB GLU A 25 23.293 22.436 17.615 1.00 0.00 C ATOM 373 CG GLU A 25 21.999 22.517 16.788 1.00 0.00 C ATOM 374 CD GLU A 25 20.702 22.182 17.539 1.00 0.00 C ATOM 375 OE1 GLU A 25 20.689 21.274 18.412 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.656 22.796 17.214 1.00 0.00 O1- ATOM 0 H GLU A 25 23.935 25.070 17.839 1.00 0.00 H new ATOM 0 HA GLU A 25 22.511 23.081 19.512 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.135 22.685 16.969 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.434 21.405 17.940 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.912 23.525 16.383 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.090 21.839 15.939 1.00 0.00 H new ATOM 383 N CYS A 26 24.781 22.026 20.329 1.00 0.00 N ATOM 384 CA CYS A 26 25.890 21.749 21.248 1.00 0.00 C ATOM 385 C CYS A 26 27.187 21.273 20.560 1.00 0.00 C ATOM 386 O CYS A 26 27.136 20.526 19.578 1.00 0.00 O ATOM 387 CB CYS A 26 25.397 20.697 22.244 1.00 0.00 C ATOM 388 SG CYS A 26 26.555 20.261 23.564 1.00 0.00 S ATOM 0 H CYS A 26 24.114 21.257 20.260 1.00 0.00 H new ATOM 0 HA CYS A 26 26.166 22.684 21.736 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.475 21.059 22.700 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.146 19.791 21.692 1.00 0.00 H new ATOM 393 N GLU A 27 28.346 21.620 21.132 1.00 0.00 N ATOM 394 CA GLU A 27 29.675 21.102 20.795 1.00 0.00 C ATOM 395 C GLU A 27 30.528 20.968 22.069 1.00 0.00 C ATOM 396 O GLU A 27 30.658 21.919 22.840 1.00 0.00 O ATOM 397 CB GLU A 27 30.373 22.044 19.793 1.00 0.00 C ATOM 398 CG GLU A 27 30.035 21.747 18.328 1.00 0.00 C ATOM 399 CD GLU A 27 30.429 20.331 17.903 1.00 0.00 C ATOM 400 OE1 GLU A 27 31.613 19.927 18.041 1.00 0.00 O ATOM 401 OE2 GLU A 27 29.550 19.583 17.428 1.00 0.00 O1- ATOM 0 H GLU A 27 28.382 22.308 21.884 1.00 0.00 H new ATOM 0 HA GLU A 27 29.563 20.119 20.338 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.093 23.073 20.020 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.452 21.970 19.930 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.965 21.883 18.172 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.545 22.468 17.689 1.00 0.00 H new ATOM 408 N CYS A 28 31.132 19.798 22.293 1.00 0.00 N ATOM 409 CA CYS A 28 32.041 19.551 23.418 1.00 0.00 C ATOM 410 C CYS A 28 33.504 19.799 22.998 1.00 0.00 C ATOM 411 O CYS A 28 33.870 19.519 21.850 1.00 0.00 O ATOM 412 CB CYS A 28 31.853 18.120 23.948 1.00 0.00 C ATOM 413 SG CYS A 28 30.153 17.519 24.171 1.00 0.00 S ATOM 0 H CYS A 28 31.003 18.985 21.691 1.00 0.00 H new ATOM 0 HA CYS A 28 31.802 20.247 24.222 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.362 17.440 23.265 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.363 18.048 24.909 1.00 0.00 H new ATOM 418 N VAL A 29 34.366 20.263 23.912 1.00 0.00 N ATOM 419 CA VAL A 29 35.820 20.438 23.670 1.00 0.00 C ATOM 420 C VAL A 29 36.675 19.966 24.858 1.00 0.00 C ATOM 421 O VAL A 29 36.294 20.195 26.005 1.00 0.00 O ATOM 422 CB VAL A 29 36.196 21.891 23.304 1.00 0.00 C ATOM 423 CG1 VAL A 29 35.584 22.323 21.971 1.00 0.00 C ATOM 424 CG2 VAL A 29 35.801 22.905 24.380 1.00 0.00 C ATOM 0 H VAL A 29 34.079 20.533 24.853 1.00 0.00 H new ATOM 0 HA VAL A 29 36.041 19.804 22.811 1.00 0.00 H new ATOM 0 HB VAL A 29 37.283 21.885 23.222 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.874 23.351 21.753 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.943 21.669 21.177 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.498 22.258 22.031 1.00 0.00 H new ATOM 0 HG21 VAL A 29 36.093 23.906 24.062 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.722 22.873 24.532 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.306 22.660 25.314 1.00 0.00 H new ATOM 434 N PRO A 30 37.850 19.341 24.630 1.00 0.00 N ATOM 435 CA PRO A 30 38.655 18.718 25.691 1.00 0.00 C ATOM 436 C PRO A 30 39.367 19.705 26.637 1.00 0.00 C ATOM 437 O PRO A 30 39.892 19.281 27.669 1.00 0.00 O ATOM 438 CB PRO A 30 39.672 17.844 24.943 1.00 0.00 C ATOM 439 CG PRO A 30 39.865 18.576 23.617 1.00 0.00 C ATOM 440 CD PRO A 30 38.460 19.097 23.327 1.00 0.00 C ATOM 0 HA PRO A 30 38.004 18.159 26.363 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.609 17.758 25.494 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.297 16.832 24.792 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.590 19.386 23.701 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.222 17.909 22.832 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.496 20.011 22.735 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.883 18.370 22.755 1.00 0.00 H new ATOM 448 N TYR A 31 39.420 20.995 26.295 1.00 0.00 N ATOM 449 CA TYR A 31 40.160 22.046 27.013 1.00 0.00 C ATOM 450 C TYR A 31 39.517 22.420 28.356 1.00 0.00 C ATOM 451 O TYR A 31 38.316 22.765 28.371 1.00 0.00 O ATOM 452 CB TYR A 31 40.319 23.259 26.074 1.00 0.00 C ATOM 453 CG TYR A 31 40.811 22.915 24.673 1.00 0.00 C ATOM 454 CD1 TYR A 31 40.048 23.266 23.538 1.00 0.00 C ATOM 455 CD2 TYR A 31 42.021 22.213 24.504 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.488 22.907 22.245 1.00 0.00 C ATOM 457 CE2 TYR A 31 42.454 21.841 23.215 1.00 0.00 C ATOM 458 CZ TYR A 31 41.691 22.181 22.080 1.00 0.00 C ATOM 459 OH TYR A 31 42.127 21.812 20.845 1.00 0.00 O ATOM 460 OXT TYR A 31 40.197 22.336 29.406 1.00 0.00 O1- ATOM 0 H TYR A 31 38.929 21.355 25.476 1.00 0.00 H new ATOM 0 HA TYR A 31 41.146 21.665 27.280 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.358 23.768 25.993 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.016 23.964 26.527 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.124 23.811 23.659 1.00 0.00 H new ATOM 0 HD2 TYR A 31 42.620 21.959 25.366 1.00 0.00 H new ATOM 0 HE1 TYR A 31 39.905 23.187 21.380 1.00 0.00 H new ATOM 0 HE2 TYR A 31 43.376 21.292 23.097 1.00 0.00 H new ATOM 0 HH TYR A 31 42.971 21.322 20.929 1.00 0.00 H new