USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 10 SER OG : rot 180:sc= 0.0246 USER MOD Single : A 13 SER OG : rot -118:sc= 0.59 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.230 2.623 0.712 1.00 0.00 N ATOM 93 CA CYS A 8 1.231 2.185 1.657 1.00 0.00 C ATOM 94 C CYS A 8 2.535 2.939 1.430 1.00 0.00 C ATOM 95 O CYS A 8 2.722 3.514 0.361 1.00 0.00 O ATOM 96 CB CYS A 8 1.450 0.688 1.549 1.00 0.00 C ATOM 97 SG CYS A 8 0.194 -0.333 2.387 1.00 0.00 S ATOM 0 HA CYS A 8 0.877 2.403 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.475 0.414 0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.429 0.448 1.964 1.00 0.00 H new ATOM 102 N PRO A 9 3.458 2.942 2.421 1.00 0.00 N ATOM 103 CA PRO A 9 4.759 3.600 2.326 1.00 0.00 C ATOM 104 C PRO A 9 5.241 3.759 0.891 1.00 0.00 C ATOM 105 O PRO A 9 4.667 3.193 -0.036 1.00 0.00 O ATOM 106 CB PRO A 9 5.673 2.665 3.117 1.00 0.00 C ATOM 107 CG PRO A 9 4.777 1.899 4.049 1.00 0.00 C ATOM 108 CD PRO A 9 3.341 2.244 3.703 1.00 0.00 C ATOM 0 HA PRO A 9 4.733 4.620 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.211 1.990 2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.422 3.230 3.672 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.947 0.827 3.947 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.993 2.159 5.085 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.722 1.351 3.619 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.885 2.877 4.465 1.00 0.00 H new ATOM 116 N SER A 10 6.315 4.504 0.699 1.00 0.00 N ATOM 117 CA SER A 10 6.844 4.693 -0.637 1.00 0.00 C ATOM 118 C SER A 10 7.088 3.348 -1.304 1.00 0.00 C ATOM 119 O SER A 10 7.875 2.536 -0.816 1.00 0.00 O ATOM 120 CB SER A 10 8.151 5.480 -0.586 1.00 0.00 C ATOM 121 OG SER A 10 8.078 6.531 0.362 1.00 0.00 O ATOM 0 H SER A 10 6.830 4.981 1.439 1.00 0.00 H new ATOM 0 HA SER A 10 6.112 5.254 -1.218 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.972 4.811 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.371 5.890 -1.572 1.00 0.00 H new ATOM 0 HG SER A 10 8.928 7.018 0.376 1.00 0.00 H new ATOM 127 N GLY A 11 6.480 3.155 -2.466 1.00 0.00 N ATOM 128 CA GLY A 11 6.744 1.941 -3.211 1.00 0.00 C ATOM 129 C GLY A 11 6.151 0.697 -2.594 1.00 0.00 C ATOM 130 O GLY A 11 6.503 -0.408 -3.006 1.00 0.00 O ATOM 0 H GLY A 11 5.822 3.803 -2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.351 2.055 -4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.822 1.810 -3.301 1.00 0.00 H new ATOM 134 N CYS A 12 5.277 0.827 -1.597 1.00 0.00 N ATOM 135 CA CYS A 12 4.709 -0.357 -0.967 1.00 0.00 C ATOM 136 C CYS A 12 3.678 -1.034 -1.854 1.00 0.00 C ATOM 137 O CYS A 12 3.090 -0.402 -2.731 1.00 0.00 O ATOM 138 CB CYS A 12 4.058 0.008 0.349 1.00 0.00 C ATOM 139 SG CYS A 12 3.715 -1.431 1.414 1.00 0.00 S ATOM 0 H CYS A 12 4.955 1.717 -1.218 1.00 0.00 H new ATOM 0 HA CYS A 12 5.531 -1.053 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.706 0.701 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.124 0.534 0.150 1.00 0.00 H new ATOM 144 N SER A 13 3.414 -2.310 -1.583 1.00 0.00 N ATOM 145 CA SER A 13 2.395 -3.040 -2.322 1.00 0.00 C ATOM 146 C SER A 13 1.006 -2.554 -1.926 1.00 0.00 C ATOM 147 O SER A 13 0.713 -2.343 -0.749 1.00 0.00 O ATOM 148 CB SER A 13 2.514 -4.548 -2.121 1.00 0.00 C ATOM 149 OG SER A 13 1.251 -5.187 -2.223 1.00 0.00 O ATOM 0 H SER A 13 3.889 -2.854 -0.862 1.00 0.00 H new ATOM 0 HA SER A 13 2.552 -2.842 -3.382 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.194 -4.963 -2.865 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.949 -4.753 -1.143 1.00 0.00 H new ATOM 0 HG SER A 13 1.035 -5.623 -1.372 1.00 0.00 H new ATOM 155 N GLY A 14 0.161 -2.386 -2.919 1.00 0.00 N ATOM 156 CA GLY A 14 -1.194 -1.926 -2.669 1.00 0.00 C ATOM 157 C GLY A 14 -1.985 -2.886 -1.828 1.00 0.00 C ATOM 158 O GLY A 14 -2.667 -2.485 -0.885 1.00 0.00 O ATOM 0 H GLY A 14 0.382 -2.558 -3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.158 -0.957 -2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.704 -1.777 -3.621 1.00 0.00 H new ATOM 162 N ASP A 15 -1.940 -4.147 -2.199 1.00 0.00 N ATOM 163 CA ASP A 15 -2.712 -5.158 -1.494 1.00 0.00 C ATOM 164 C ASP A 15 -2.174 -5.347 -0.087 1.00 0.00 C ATOM 165 O ASP A 15 -2.810 -6.002 0.739 1.00 0.00 O ATOM 166 CB ASP A 15 -2.681 -6.499 -2.237 1.00 0.00 C ATOM 167 CG ASP A 15 -3.996 -7.248 -2.129 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.475 -7.448 -0.991 1.00 0.00 O ATOM 169 OD2 ASP A 15 -4.546 -7.637 -3.180 1.00 0.00 O ATOM 0 H ASP A 15 -1.383 -4.499 -2.978 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.744 -4.812 -1.446 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.450 -6.324 -3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.879 -7.117 -1.833 1.00 0.00 H new ATOM 174 N CYS A 16 -1.022 -4.746 0.208 1.00 0.00 N ATOM 175 CA CYS A 16 -0.462 -4.846 1.548 1.00 0.00 C ATOM 176 C CYS A 16 -1.141 -3.816 2.445 1.00 0.00 C ATOM 177 O CYS A 16 -0.878 -3.752 3.645 1.00 0.00 O ATOM 178 CB CYS A 16 1.059 -4.617 1.546 1.00 0.00 C ATOM 179 SG CYS A 16 2.037 -5.958 0.783 1.00 0.00 S ATOM 0 H CYS A 16 -0.470 -4.196 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.641 -5.853 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.271 -3.687 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.393 -4.483 2.575 1.00 0.00 H new ATOM 184 N TYR A 17 -2.050 -3.034 1.852 1.00 0.00 N ATOM 185 CA TYR A 17 -2.812 -2.038 2.570 1.00 0.00 C ATOM 186 C TYR A 17 -3.978 -2.716 3.298 1.00 0.00 C ATOM 187 O TYR A 17 -4.525 -3.687 2.776 1.00 0.00 O ATOM 188 CB TYR A 17 -3.339 -1.017 1.564 1.00 0.00 C ATOM 189 CG TYR A 17 -3.720 0.282 2.203 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.770 1.263 2.401 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.009 0.505 2.654 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.084 2.440 3.034 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.343 1.689 3.284 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.373 2.655 3.477 1.00 0.00 C ATOM 195 OH TYR A 17 -4.692 3.833 4.112 1.00 0.00 O ATOM 0 H TYR A 17 -2.270 -3.084 0.857 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.185 -1.536 3.307 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.578 -0.834 0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.206 -1.433 1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.761 1.102 2.052 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.763 -0.255 2.512 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.326 3.194 3.185 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.354 1.858 3.623 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.640 3.825 4.359 1.00 0.00 H new ATOM 205 N PRO A 18 -4.412 -2.248 4.490 1.00 0.00 N ATOM 206 CA PRO A 18 -3.860 -1.108 5.224 1.00 0.00 C ATOM 207 C PRO A 18 -2.752 -1.518 6.176 1.00 0.00 C ATOM 208 O PRO A 18 -2.345 -0.739 7.037 1.00 0.00 O ATOM 209 CB PRO A 18 -5.044 -0.619 6.066 1.00 0.00 C ATOM 210 CG PRO A 18 -6.078 -1.704 6.026 1.00 0.00 C ATOM 211 CD PRO A 18 -5.513 -2.849 5.234 1.00 0.00 C ATOM 0 HA PRO A 18 -3.437 -0.371 4.542 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.733 -0.418 7.091 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.445 0.313 5.666 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.332 -2.027 7.036 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.997 -1.339 5.567 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.165 -3.652 5.884 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.259 -3.280 4.566 1.00 0.00 H new ATOM 219 N GLU A 19 -2.274 -2.746 6.038 1.00 0.00 N ATOM 220 CA GLU A 19 -1.229 -3.238 6.911 1.00 0.00 C ATOM 221 C GLU A 19 0.031 -2.410 6.709 1.00 0.00 C ATOM 222 O GLU A 19 0.663 -1.967 7.668 1.00 0.00 O ATOM 223 CB GLU A 19 -0.991 -4.724 6.640 1.00 0.00 C ATOM 224 CG GLU A 19 -0.048 -5.375 7.630 1.00 0.00 C ATOM 225 CD GLU A 19 -0.553 -6.706 8.143 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.619 -7.661 7.342 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.877 -6.794 9.345 1.00 0.00 O ATOM 0 H GLU A 19 -2.593 -3.412 5.334 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.529 -3.138 7.954 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.947 -5.247 6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.587 -4.842 5.634 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.923 -5.520 7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.105 -4.702 8.473 1.00 0.00 H new ATOM 234 N CYS A 20 0.369 -2.184 5.448 1.00 0.00 N ATOM 235 CA CYS A 20 1.527 -1.386 5.078 1.00 0.00 C ATOM 236 C CYS A 20 2.777 -1.700 5.905 1.00 0.00 C ATOM 237 O CYS A 20 3.504 -0.789 6.301 1.00 0.00 O ATOM 238 CB CYS A 20 1.176 0.095 5.228 1.00 0.00 C ATOM 239 SG CYS A 20 -0.162 0.652 4.126 1.00 0.00 S ATOM 0 H CYS A 20 -0.153 -2.550 4.652 1.00 0.00 H new ATOM 0 HA CYS A 20 1.770 -1.634 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.886 0.287 6.261 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.067 0.691 5.031 1.00 0.00 H new ATOM 244 N PRO A 21 3.071 -2.986 6.150 1.00 0.00 N ATOM 245 CA PRO A 21 4.265 -3.380 6.899 1.00 0.00 C ATOM 246 C PRO A 21 5.506 -3.276 6.009 1.00 0.00 C ATOM 247 O PRO A 21 5.395 -3.391 4.789 1.00 0.00 O ATOM 248 CB PRO A 21 3.972 -4.841 7.255 1.00 0.00 C ATOM 249 CG PRO A 21 3.161 -5.320 6.108 1.00 0.00 C ATOM 250 CD PRO A 21 2.298 -4.154 5.698 1.00 0.00 C ATOM 0 HA PRO A 21 4.464 -2.756 7.770 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.889 -5.419 7.367 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.426 -4.924 8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.800 -5.642 5.285 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.551 -6.177 6.392 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.133 -4.135 4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.316 -4.194 6.170 1.00 0.00 H new ATOM 258 N PRO A 22 6.701 -3.043 6.579 1.00 0.00 N ATOM 259 CA PRO A 22 7.912 -2.915 5.769 1.00 0.00 C ATOM 260 C PRO A 22 8.152 -4.130 4.884 1.00 0.00 C ATOM 261 O PRO A 22 8.394 -4.013 3.683 1.00 0.00 O ATOM 262 CB PRO A 22 9.053 -2.759 6.780 1.00 0.00 C ATOM 263 CG PRO A 22 8.458 -2.880 8.147 1.00 0.00 C ATOM 264 CD PRO A 22 6.957 -2.875 8.021 1.00 0.00 C ATOM 0 HA PRO A 22 7.832 -2.069 5.087 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.813 -3.525 6.623 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.544 -1.793 6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.794 -3.800 8.626 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.787 -2.054 8.777 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.509 -3.683 8.599 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.532 -1.943 8.393 1.00 0.00 H new ATOM 272 N GLY A 23 8.101 -5.285 5.507 1.00 0.00 N ATOM 273 CA GLY A 23 8.327 -6.545 4.820 1.00 0.00 C ATOM 274 C GLY A 23 7.437 -6.721 3.599 1.00 0.00 C ATOM 275 O GLY A 23 7.913 -7.061 2.517 1.00 0.00 O ATOM 0 H GLY A 23 7.902 -5.382 6.503 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.371 -6.604 4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.151 -7.368 5.513 1.00 0.00 H new ATOM 279 N CYS A 24 6.144 -6.484 3.781 1.00 0.00 N ATOM 280 CA CYS A 24 5.178 -6.611 2.699 1.00 0.00 C ATOM 281 C CYS A 24 5.435 -5.553 1.632 1.00 0.00 C ATOM 282 O CYS A 24 5.105 -5.743 0.461 1.00 0.00 O ATOM 283 CB CYS A 24 3.771 -6.474 3.264 1.00 0.00 C ATOM 284 SG CYS A 24 2.440 -7.260 2.289 1.00 0.00 S ATOM 0 H CYS A 24 5.739 -6.201 4.673 1.00 0.00 H new ATOM 0 HA CYS A 24 5.282 -7.591 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.760 -6.900 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.543 -5.413 3.366 1.00 0.00 H new ATOM 289 N CYS A 25 6.018 -4.431 2.049 1.00 0.00 N ATOM 290 CA CYS A 25 6.311 -3.336 1.140 1.00 0.00 C ATOM 291 C CYS A 25 7.499 -3.676 0.250 1.00 0.00 C ATOM 292 O CYS A 25 7.471 -3.445 -0.958 1.00 0.00 O ATOM 293 CB CYS A 25 6.627 -2.078 1.944 1.00 0.00 C ATOM 294 SG CYS A 25 5.192 -1.357 2.796 1.00 0.00 S ATOM 0 H CYS A 25 6.296 -4.260 3.015 1.00 0.00 H new ATOM 0 HA CYS A 25 5.438 -3.167 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.392 -2.315 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.051 -1.330 1.275 1.00 0.00 H new