USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc=-0.00181 (180deg=-0.0292) USER MOD Single : A 21 CYS SG : rot 15:sc= -0.0967 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 22.542 25.875 26.156 1.00 0.00 N ATOM 58 CA LEU A 5 23.924 25.481 26.425 1.00 0.00 C ATOM 59 C LEU A 5 24.051 24.793 27.798 1.00 0.00 C ATOM 60 O LEU A 5 24.739 23.776 27.918 1.00 0.00 O ATOM 61 CB LEU A 5 24.755 26.775 26.322 1.00 0.00 C ATOM 62 CG LEU A 5 26.282 26.629 26.250 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.878 27.989 25.875 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.932 26.199 27.562 1.00 0.00 C ATOM 0 HA LEU A 5 24.285 24.741 25.710 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.426 27.317 25.435 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.516 27.398 27.184 1.00 0.00 H new ATOM 0 HG LEU A 5 26.481 25.850 25.515 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.963 27.907 25.818 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.487 28.303 24.907 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.609 28.726 26.632 1.00 0.00 H new ATOM 0 HD21 LEU A 5 28.010 26.120 27.425 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.718 26.938 28.334 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.533 25.231 27.866 1.00 0.00 H new ATOM 76 N ARG A 6 23.331 25.287 28.817 1.00 0.00 N ATOM 77 CA ARG A 6 23.366 24.744 30.186 1.00 0.00 C ATOM 78 C ARG A 6 22.923 23.274 30.254 1.00 0.00 C ATOM 79 O ARG A 6 23.593 22.482 30.909 1.00 0.00 O ATOM 80 CB ARG A 6 22.560 25.673 31.115 1.00 0.00 C ATOM 81 CG ARG A 6 22.714 25.303 32.600 1.00 0.00 C ATOM 82 CD ARG A 6 22.077 26.334 33.547 1.00 0.00 C ATOM 83 NE ARG A 6 20.607 26.371 33.433 1.00 0.00 N ATOM 84 CZ ARG A 6 19.756 26.884 34.299 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.110 27.376 35.450 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.487 26.922 34.024 1.00 0.00 N ATOM 0 H ARG A 6 22.701 26.083 28.714 1.00 0.00 H new ATOM 0 HA ARG A 6 24.398 24.726 30.535 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.886 26.702 30.965 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.506 25.629 30.841 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.259 24.328 32.775 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.774 25.207 32.837 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.353 26.098 34.575 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.480 27.323 33.328 1.00 0.00 H new ATOM 0 HE ARG A 6 20.205 25.954 32.593 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.093 27.378 35.723 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.405 27.760 36.079 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.146 26.554 33.136 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.831 27.320 34.696 1.00 0.00 H new ATOM 100 N ARG A 7 21.890 22.854 29.508 1.00 0.00 N ATOM 101 CA ARG A 7 21.532 21.421 29.369 1.00 0.00 C ATOM 102 C ARG A 7 22.568 20.593 28.598 1.00 0.00 C ATOM 103 O ARG A 7 22.677 19.387 28.825 1.00 0.00 O ATOM 104 CB ARG A 7 20.155 21.277 28.704 1.00 0.00 C ATOM 105 CG ARG A 7 19.013 21.511 29.707 1.00 0.00 C ATOM 106 CD ARG A 7 17.638 21.311 29.060 1.00 0.00 C ATOM 107 NE ARG A 7 17.458 19.921 28.612 1.00 0.00 N ATOM 108 CZ ARG A 7 16.607 19.483 27.711 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.735 20.235 27.116 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.626 18.233 27.378 1.00 0.00 N ATOM 0 H ARG A 7 21.281 23.485 28.987 1.00 0.00 H new ATOM 0 HA ARG A 7 21.508 21.021 30.383 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.071 21.989 27.883 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.062 20.281 28.272 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.122 20.826 30.548 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.083 22.522 30.108 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.856 21.570 29.774 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.531 21.986 28.211 1.00 0.00 H new ATOM 0 HE ARG A 7 18.059 19.221 29.048 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.682 21.229 27.339 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.102 19.833 26.425 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.296 17.599 27.813 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.971 17.881 26.680 1.00 0.00 H new ATOM 124 N CYS A 8 23.332 21.207 27.699 1.00 0.00 N ATOM 125 CA CYS A 8 24.337 20.512 26.893 1.00 0.00 C ATOM 126 C CYS A 8 25.630 20.217 27.664 1.00 0.00 C ATOM 127 O CYS A 8 26.203 19.140 27.510 1.00 0.00 O ATOM 128 CB CYS A 8 24.619 21.337 25.641 1.00 0.00 C ATOM 129 SG CYS A 8 23.167 21.488 24.582 1.00 0.00 S ATOM 0 H CYS A 8 23.273 22.207 27.506 1.00 0.00 H new ATOM 0 HA CYS A 8 23.933 19.538 26.618 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.959 22.331 25.932 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.430 20.875 25.079 1.00 0.00 H new ATOM 134 N GLU A 9 26.092 21.119 28.536 1.00 0.00 N ATOM 135 CA GLU A 9 27.312 20.868 29.317 1.00 0.00 C ATOM 136 C GLU A 9 27.151 19.716 30.333 1.00 0.00 C ATOM 137 O GLU A 9 28.132 19.046 30.649 1.00 0.00 O ATOM 138 CB GLU A 9 27.836 22.172 29.941 1.00 0.00 C ATOM 139 CG GLU A 9 26.963 22.767 31.050 1.00 0.00 C ATOM 140 CD GLU A 9 27.647 23.941 31.765 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.338 24.766 31.117 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.482 24.066 33.004 1.00 0.00 O1- ATOM 0 H GLU A 9 25.648 22.019 28.719 1.00 0.00 H new ATOM 0 HA GLU A 9 28.080 20.515 28.628 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.831 21.987 30.345 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.946 22.915 29.151 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.019 23.105 30.624 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.725 21.991 31.777 1.00 0.00 H new ATOM 149 N LEU A 10 25.926 19.414 30.782 1.00 0.00 N ATOM 150 CA LEU A 10 25.611 18.218 31.590 1.00 0.00 C ATOM 151 C LEU A 10 25.787 16.909 30.804 1.00 0.00 C ATOM 152 O LEU A 10 26.163 15.879 31.362 1.00 0.00 O ATOM 153 CB LEU A 10 24.164 18.297 32.113 1.00 0.00 C ATOM 154 CG LEU A 10 23.834 19.571 32.900 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.346 19.601 33.250 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.645 19.688 34.193 1.00 0.00 C ATOM 0 H LEU A 10 25.111 19.998 30.594 1.00 0.00 H new ATOM 0 HA LEU A 10 26.317 18.207 32.420 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.482 18.223 31.266 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.975 17.433 32.751 1.00 0.00 H new ATOM 0 HG LEU A 10 24.095 20.412 32.258 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.122 20.510 33.809 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.756 19.584 32.333 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.098 18.731 33.858 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.373 20.607 34.711 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.432 18.833 34.835 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.709 19.707 33.955 1.00 0.00 H new ATOM 168 N SER A 11 25.542 16.949 29.495 1.00 0.00 N ATOM 169 CA SER A 11 25.821 15.825 28.591 1.00 0.00 C ATOM 170 C SER A 11 27.332 15.621 28.421 1.00 0.00 C ATOM 171 O SER A 11 27.835 14.498 28.520 1.00 0.00 O ATOM 172 CB SER A 11 25.137 16.057 27.244 1.00 0.00 C ATOM 173 OG SER A 11 25.319 14.957 26.377 1.00 0.00 O ATOM 0 H SER A 11 25.143 17.763 29.026 1.00 0.00 H new ATOM 0 HA SER A 11 25.417 14.913 29.030 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.072 16.227 27.400 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.539 16.958 26.780 1.00 0.00 H new ATOM 0 HG SER A 11 24.869 15.134 25.525 1.00 0.00 H new ATOM 179 N CYS A 12 28.089 16.709 28.243 1.00 0.00 N ATOM 180 CA CYS A 12 29.552 16.667 28.112 1.00 0.00 C ATOM 181 C CYS A 12 30.262 16.245 29.419 1.00 0.00 C ATOM 182 O CYS A 12 31.322 15.612 29.369 1.00 0.00 O ATOM 183 CB CYS A 12 30.045 18.032 27.614 1.00 0.00 C ATOM 184 SG CYS A 12 29.254 18.657 26.095 1.00 0.00 S ATOM 0 H CYS A 12 27.702 17.651 28.185 1.00 0.00 H new ATOM 0 HA CYS A 12 29.809 15.897 27.384 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.893 18.764 28.408 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.119 17.968 27.441 1.00 0.00 H new ATOM 189 N ARG A 13 29.668 16.520 30.593 1.00 0.00 N ATOM 190 CA ARG A 13 30.160 16.111 31.925 1.00 0.00 C ATOM 191 C ARG A 13 30.410 14.601 32.039 1.00 0.00 C ATOM 192 O ARG A 13 31.440 14.186 32.572 1.00 0.00 O ATOM 193 CB ARG A 13 29.150 16.613 32.974 1.00 0.00 C ATOM 194 CG ARG A 13 29.630 16.481 34.428 1.00 0.00 C ATOM 195 CD ARG A 13 28.622 17.099 35.412 1.00 0.00 C ATOM 196 NE ARG A 13 27.358 16.339 35.500 1.00 0.00 N ATOM 197 CZ ARG A 13 26.327 16.644 36.270 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.299 17.747 36.969 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.291 15.858 36.356 1.00 0.00 N ATOM 0 H ARG A 13 28.800 17.053 30.645 1.00 0.00 H new ATOM 0 HA ARG A 13 31.137 16.562 32.098 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.924 17.660 32.772 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.219 16.058 32.859 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.777 15.428 34.670 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.597 16.972 34.539 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.076 17.154 36.401 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.404 18.122 35.105 1.00 0.00 H new ATOM 0 HE ARG A 13 27.273 15.507 34.916 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.084 18.396 36.929 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.492 17.959 37.555 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.265 14.989 35.823 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.506 16.112 36.956 1.00 0.00 H new ATOM 213 N SER A 14 29.539 13.780 31.448 1.00 0.00 N ATOM 214 CA SER A 14 29.705 12.315 31.370 1.00 0.00 C ATOM 215 C SER A 14 30.831 11.857 30.432 1.00 0.00 C ATOM 216 O SER A 14 31.302 10.726 30.559 1.00 0.00 O ATOM 217 CB SER A 14 28.387 11.655 30.966 1.00 0.00 C ATOM 218 OG SER A 14 27.420 11.921 31.964 1.00 0.00 O ATOM 0 H SER A 14 28.684 14.113 31.002 1.00 0.00 H new ATOM 0 HA SER A 14 29.999 11.996 32.370 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.052 12.040 30.003 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.523 10.580 30.849 1.00 0.00 H new ATOM 0 HG SER A 14 26.569 11.504 31.715 1.00 0.00 H new ATOM 224 N LEU A 15 31.293 12.712 29.511 1.00 0.00 N ATOM 225 CA LEU A 15 32.514 12.488 28.718 1.00 0.00 C ATOM 226 C LEU A 15 33.771 12.904 29.498 1.00 0.00 C ATOM 227 O LEU A 15 34.816 12.273 29.346 1.00 0.00 O ATOM 228 CB LEU A 15 32.472 13.277 27.392 1.00 0.00 C ATOM 229 CG LEU A 15 31.169 13.191 26.585 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.293 14.052 25.328 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.854 11.756 26.162 1.00 0.00 C ATOM 0 H LEU A 15 30.825 13.591 29.291 1.00 0.00 H new ATOM 0 HA LEU A 15 32.558 11.420 28.504 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.668 14.326 27.613 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.288 12.926 26.760 1.00 0.00 H new ATOM 0 HG LEU A 15 30.361 13.547 27.225 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.369 13.992 24.753 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.477 15.088 25.613 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.122 13.691 24.720 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.924 11.740 25.593 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.665 11.373 25.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.748 11.130 27.048 1.00 0.00 H new ATOM 243 N GLY A 16 33.650 13.964 30.308 1.00 0.00 N ATOM 244 CA GLY A 16 34.720 14.586 31.096 1.00 0.00 C ATOM 245 C GLY A 16 35.128 15.996 30.644 1.00 0.00 C ATOM 246 O GLY A 16 36.139 16.517 31.121 1.00 0.00 O ATOM 0 H GLY A 16 32.755 14.435 30.437 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.402 14.633 32.138 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.598 13.941 31.060 1.00 0.00 H new ATOM 250 N LEU A 17 34.361 16.626 29.742 1.00 0.00 N ATOM 251 CA LEU A 17 34.645 17.952 29.173 1.00 0.00 C ATOM 252 C LEU A 17 33.438 18.909 29.276 1.00 0.00 C ATOM 253 O LEU A 17 32.344 18.501 29.668 1.00 0.00 O ATOM 254 CB LEU A 17 35.225 17.828 27.741 1.00 0.00 C ATOM 255 CG LEU A 17 34.649 16.747 26.807 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.865 17.163 25.350 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.344 15.388 26.955 1.00 0.00 C ATOM 0 H LEU A 17 33.501 16.215 29.378 1.00 0.00 H new ATOM 0 HA LEU A 17 35.421 18.419 29.780 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.101 18.792 27.248 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.297 17.652 27.831 1.00 0.00 H new ATOM 0 HG LEU A 17 33.597 16.652 27.078 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.457 16.398 24.689 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.360 18.111 25.163 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.932 17.277 25.159 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.891 14.671 26.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.403 15.494 26.722 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.232 15.032 27.979 1.00 0.00 H new ATOM 269 N LEU A 18 33.640 20.192 28.965 1.00 0.00 N ATOM 270 CA LEU A 18 32.580 21.205 28.926 1.00 0.00 C ATOM 271 C LEU A 18 31.814 21.206 27.594 1.00 0.00 C ATOM 272 O LEU A 18 32.315 20.755 26.562 1.00 0.00 O ATOM 273 CB LEU A 18 33.173 22.597 29.224 1.00 0.00 C ATOM 274 CG LEU A 18 33.420 22.845 30.724 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.278 24.097 30.904 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.106 23.065 31.484 1.00 0.00 C ATOM 0 H LEU A 18 34.560 20.563 28.729 1.00 0.00 H new ATOM 0 HA LEU A 18 31.854 20.951 29.698 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.114 22.707 28.685 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.496 23.362 28.843 1.00 0.00 H new ATOM 0 HG LEU A 18 33.922 21.962 31.121 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.451 24.270 31.966 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.234 23.959 30.398 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.762 24.956 30.476 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.320 23.237 32.539 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.589 23.932 31.073 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.474 22.183 31.381 1.00 0.00 H new ATOM 288 N GLY A 19 30.592 21.747 27.634 1.00 0.00 N ATOM 289 CA GLY A 19 29.740 21.993 26.466 1.00 0.00 C ATOM 290 C GLY A 19 29.575 23.482 26.165 1.00 0.00 C ATOM 291 O GLY A 19 29.615 24.312 27.079 1.00 0.00 O ATOM 0 H GLY A 19 30.154 22.035 28.509 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.169 21.495 25.596 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.759 21.549 26.636 1.00 0.00 H new ATOM 295 N LYS A 20 29.365 23.805 24.885 1.00 0.00 N ATOM 296 CA LYS A 20 29.148 25.154 24.333 1.00 0.00 C ATOM 297 C LYS A 20 28.207 25.106 23.121 1.00 0.00 C ATOM 298 O LYS A 20 27.953 24.030 22.583 1.00 0.00 O ATOM 299 CB LYS A 20 30.506 25.817 24.049 1.00 0.00 C ATOM 300 CG LYS A 20 31.404 25.112 23.014 1.00 0.00 C ATOM 301 CD LYS A 20 31.277 25.698 21.601 1.00 0.00 C ATOM 302 CE LYS A 20 31.635 27.189 21.472 1.00 0.00 C ATOM 303 NZ LYS A 20 32.895 27.557 22.163 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.340 23.090 24.158 1.00 0.00 H new ATOM 0 HA LYS A 20 28.639 25.782 25.064 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.325 26.836 23.708 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.056 25.888 24.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.443 25.182 23.337 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.150 24.052 22.985 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.920 25.128 20.930 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.252 25.556 21.258 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.721 27.444 20.416 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.819 27.787 21.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.103 28.562 21.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.792 27.392 23.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.675 26.976 21.796 1.00 0.00 H new ATOM 317 N CYS A 21 27.667 26.250 22.694 1.00 0.00 N ATOM 318 CA CYS A 21 26.803 26.326 21.506 1.00 0.00 C ATOM 319 C CYS A 21 27.591 26.821 20.276 1.00 0.00 C ATOM 320 O CYS A 21 28.409 27.739 20.383 1.00 0.00 O ATOM 321 CB CYS A 21 25.568 27.193 21.813 1.00 0.00 C ATOM 322 SG CYS A 21 24.217 27.001 20.616 1.00 0.00 S ATOM 0 H CYS A 21 27.813 27.147 23.157 1.00 0.00 H new ATOM 0 HA CYS A 21 26.447 25.327 21.254 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.198 26.941 22.807 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.869 28.240 21.841 1.00 0.00 H new ATOM 0 HG CYS A 21 24.423 25.939 19.895 1.00 0.00 H new ATOM 327 N ILE A 22 27.352 26.237 19.100 1.00 0.00 N ATOM 328 CA ILE A 22 27.844 26.717 17.798 1.00 0.00 C ATOM 329 C ILE A 22 26.837 26.385 16.682 1.00 0.00 C ATOM 330 O ILE A 22 26.369 25.252 16.561 1.00 0.00 O ATOM 331 CB ILE A 22 29.273 26.182 17.526 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.867 26.857 16.272 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.319 24.648 17.398 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.362 26.577 16.078 1.00 0.00 C ATOM 0 H ILE A 22 26.792 25.388 19.020 1.00 0.00 H new ATOM 0 HA ILE A 22 27.925 27.804 17.818 1.00 0.00 H new ATOM 0 HB ILE A 22 29.883 26.439 18.392 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.324 26.513 15.392 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.713 27.934 16.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.344 24.329 17.208 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.964 24.195 18.323 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.682 24.333 16.572 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.713 27.082 15.178 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.916 26.946 16.941 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.521 25.503 15.977 1.00 0.00 H new ATOM 346 N GLY A 23 26.465 27.378 15.872 1.00 0.00 N ATOM 347 CA GLY A 23 25.433 27.223 14.838 1.00 0.00 C ATOM 348 C GLY A 23 24.023 26.984 15.408 1.00 0.00 C ATOM 349 O GLY A 23 23.230 26.255 14.808 1.00 0.00 O ATOM 0 H GLY A 23 26.869 28.314 15.912 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.417 28.117 14.215 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.701 26.388 14.191 1.00 0.00 H new ATOM 353 N GLU A 24 23.743 27.544 16.589 1.00 0.00 N ATOM 354 CA GLU A 24 22.526 27.322 17.394 1.00 0.00 C ATOM 355 C GLU A 24 22.237 25.846 17.755 1.00 0.00 C ATOM 356 O GLU A 24 21.106 25.484 18.080 1.00 0.00 O ATOM 357 CB GLU A 24 21.310 28.068 16.802 1.00 0.00 C ATOM 358 CG GLU A 24 21.582 29.535 16.436 1.00 0.00 C ATOM 359 CD GLU A 24 22.271 30.328 17.556 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.384 30.863 17.319 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.733 30.418 18.687 1.00 0.00 O1- ATOM 0 H GLU A 24 24.387 28.197 17.036 1.00 0.00 H new ATOM 0 HA GLU A 24 22.735 27.770 18.365 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.974 27.540 15.910 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.491 28.031 17.521 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.204 29.569 15.542 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.638 30.020 16.186 1.00 0.00 H new ATOM 368 N GLU A 25 23.261 24.989 17.708 1.00 0.00 N ATOM 369 CA GLU A 25 23.264 23.608 18.198 1.00 0.00 C ATOM 370 C GLU A 25 24.491 23.381 19.110 1.00 0.00 C ATOM 371 O GLU A 25 25.424 24.184 19.131 1.00 0.00 O ATOM 372 CB GLU A 25 23.285 22.612 17.023 1.00 0.00 C ATOM 373 CG GLU A 25 22.115 22.705 16.036 1.00 0.00 C ATOM 374 CD GLU A 25 20.716 22.528 16.648 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.749 23.051 16.038 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.550 21.824 17.679 1.00 0.00 O1- ATOM 0 H GLU A 25 24.159 25.255 17.305 1.00 0.00 H new ATOM 0 HA GLU A 25 22.353 23.439 18.772 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.213 22.755 16.469 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.310 21.601 17.431 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.156 23.676 15.542 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.253 21.948 15.264 1.00 0.00 H new ATOM 383 N CYS A 26 24.495 22.309 19.901 1.00 0.00 N ATOM 384 CA CYS A 26 25.506 22.087 20.934 1.00 0.00 C ATOM 385 C CYS A 26 26.726 21.267 20.486 1.00 0.00 C ATOM 386 O CYS A 26 26.672 20.490 19.530 1.00 0.00 O ATOM 387 CB CYS A 26 24.802 21.450 22.117 1.00 0.00 C ATOM 388 SG CYS A 26 23.830 22.638 23.065 1.00 0.00 S ATOM 0 H CYS A 26 23.796 21.568 19.844 1.00 0.00 H new ATOM 0 HA CYS A 26 25.941 23.051 21.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.149 20.653 21.761 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.542 20.988 22.770 1.00 0.00 H new ATOM 393 N GLU A 27 27.838 21.458 21.200 1.00 0.00 N ATOM 394 CA GLU A 27 29.158 20.869 20.939 1.00 0.00 C ATOM 395 C GLU A 27 29.961 20.757 22.249 1.00 0.00 C ATOM 396 O GLU A 27 29.936 21.681 23.062 1.00 0.00 O ATOM 397 CB GLU A 27 29.840 21.792 19.907 1.00 0.00 C ATOM 398 CG GLU A 27 31.343 21.619 19.663 1.00 0.00 C ATOM 399 CD GLU A 27 31.717 20.335 18.901 1.00 0.00 C ATOM 400 OE1 GLU A 27 32.663 20.373 18.073 1.00 0.00 O ATOM 401 OE2 GLU A 27 31.083 19.271 19.095 1.00 0.00 O1- ATOM 0 H GLU A 27 27.844 22.061 22.022 1.00 0.00 H new ATOM 0 HA GLU A 27 29.087 19.855 20.546 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.330 21.659 18.953 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.670 22.823 20.218 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.710 22.480 19.104 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.858 21.620 20.624 1.00 0.00 H new ATOM 408 N CYS A 28 30.691 19.659 22.465 1.00 0.00 N ATOM 409 CA CYS A 28 31.636 19.523 23.591 1.00 0.00 C ATOM 410 C CYS A 28 33.058 19.916 23.159 1.00 0.00 C ATOM 411 O CYS A 28 33.465 19.596 22.040 1.00 0.00 O ATOM 412 CB CYS A 28 31.590 18.107 24.189 1.00 0.00 C ATOM 413 SG CYS A 28 29.951 17.447 24.610 1.00 0.00 S ATOM 0 H CYS A 28 30.647 18.834 21.866 1.00 0.00 H new ATOM 0 HA CYS A 28 31.329 20.212 24.378 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.059 17.424 23.481 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.201 18.100 25.092 1.00 0.00 H new ATOM 418 N VAL A 29 33.830 20.563 24.041 1.00 0.00 N ATOM 419 CA VAL A 29 35.208 21.014 23.751 1.00 0.00 C ATOM 420 C VAL A 29 36.197 20.648 24.870 1.00 0.00 C ATOM 421 O VAL A 29 35.890 20.835 26.049 1.00 0.00 O ATOM 422 CB VAL A 29 35.274 22.516 23.409 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.444 22.856 22.162 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.839 23.441 24.553 1.00 0.00 C ATOM 0 H VAL A 29 33.519 20.793 24.985 1.00 0.00 H new ATOM 0 HA VAL A 29 35.520 20.467 22.861 1.00 0.00 H new ATOM 0 HB VAL A 29 36.332 22.699 23.219 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.518 23.924 21.956 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.823 22.295 21.308 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.401 22.591 22.336 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.915 24.479 24.230 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.807 23.221 24.827 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.485 23.281 25.416 1.00 0.00 H new ATOM 434 N PRO A 30 37.411 20.146 24.550 1.00 0.00 N ATOM 435 CA PRO A 30 38.379 19.629 25.536 1.00 0.00 C ATOM 436 C PRO A 30 39.173 20.710 26.299 1.00 0.00 C ATOM 437 O PRO A 30 40.010 20.381 27.149 1.00 0.00 O ATOM 438 CB PRO A 30 39.316 18.753 24.703 1.00 0.00 C ATOM 439 CG PRO A 30 39.361 19.467 23.356 1.00 0.00 C ATOM 440 CD PRO A 30 37.933 19.962 23.198 1.00 0.00 C ATOM 0 HA PRO A 30 37.857 19.099 26.332 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.306 18.682 25.153 1.00 0.00 H new ATOM 0 HB3 PRO A 30 38.936 17.736 24.606 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.078 20.288 23.356 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.649 18.793 22.549 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.905 20.898 22.640 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.331 19.242 22.643 1.00 0.00 H new ATOM 448 N TYR A 31 38.980 21.985 25.948 1.00 0.00 N ATOM 449 CA TYR A 31 39.774 23.133 26.419 1.00 0.00 C ATOM 450 C TYR A 31 39.508 23.542 27.866 1.00 0.00 C ATOM 451 O TYR A 31 40.495 23.941 28.525 1.00 0.00 O ATOM 452 CB TYR A 31 39.577 24.314 25.453 1.00 0.00 C ATOM 453 CG TYR A 31 39.633 23.947 23.979 1.00 0.00 C ATOM 454 CD1 TYR A 31 38.550 24.263 23.135 1.00 0.00 C ATOM 455 CD2 TYR A 31 40.729 23.225 23.463 1.00 0.00 C ATOM 456 CE1 TYR A 31 38.539 23.818 21.797 1.00 0.00 C ATOM 457 CE2 TYR A 31 40.722 22.774 22.128 1.00 0.00 C ATOM 458 CZ TYR A 31 39.621 23.061 21.293 1.00 0.00 C ATOM 459 OH TYR A 31 39.588 22.573 20.022 1.00 0.00 O ATOM 460 OXT TYR A 31 38.341 23.540 28.321 1.00 0.00 O1- ATOM 0 H TYR A 31 38.239 22.260 25.303 1.00 0.00 H new ATOM 0 HA TYR A 31 40.817 22.815 26.419 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.613 24.779 25.661 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.342 25.063 25.656 1.00 0.00 H new ATOM 0 HD1 TYR A 31 37.725 24.848 23.514 1.00 0.00 H new ATOM 0 HD2 TYR A 31 41.579 23.016 24.095 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.703 24.056 21.156 1.00 0.00 H new ATOM 0 HE2 TYR A 31 41.559 22.209 21.744 1.00 0.00 H new ATOM 0 HH TYR A 31 40.414 22.077 19.840 1.00 0.00 H new