USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 Set 1.1: A 10 ASN : amide:sc= 0.476 K(o=1.1,f=-2.2) USER MOD Set 1.2: A 17 THR OG1 : rot -105:sc= 0.591 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 7.183 7.846 0.149 1.00 0.00 N ATOM 84 CA GLY A 6 8.333 7.867 1.045 1.00 0.00 C ATOM 85 C GLY A 6 8.846 6.449 1.275 1.00 0.00 C ATOM 86 O GLY A 6 9.899 6.245 1.881 1.00 0.00 O ATOM 0 HA2 GLY A 6 9.124 8.483 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.054 8.320 1.996 1.00 0.00 H new ATOM 90 N TYR A 7 8.091 5.472 0.773 1.00 0.00 N ATOM 91 CA TYR A 7 8.461 4.064 0.909 1.00 0.00 C ATOM 92 C TYR A 7 8.816 3.482 -0.454 1.00 0.00 C ATOM 93 O TYR A 7 8.212 3.837 -1.467 1.00 0.00 O ATOM 94 CB TYR A 7 7.303 3.271 1.526 1.00 0.00 C ATOM 95 CG TYR A 7 7.223 3.563 3.007 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.813 4.824 3.453 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.556 2.568 3.934 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.744 5.093 4.826 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.485 2.835 5.305 1.00 0.00 C ATOM 100 CZ TYR A 7 7.081 4.097 5.752 1.00 0.00 C ATOM 101 OH TYR A 7 7.012 4.362 7.105 1.00 0.00 O ATOM 0 H TYR A 7 7.219 5.630 0.268 1.00 0.00 H new ATOM 0 HA TYR A 7 9.329 3.993 1.564 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.365 3.540 1.041 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.452 2.204 1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.550 5.590 2.739 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.868 1.593 3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.431 6.068 5.171 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.742 2.066 6.019 1.00 0.00 H new ATOM 0 HH TYR A 7 7.278 3.564 7.609 1.00 0.00 H new ATOM 111 N ALA A 8 9.802 2.589 -0.470 1.00 0.00 N ATOM 112 CA ALA A 8 10.240 1.962 -1.714 1.00 0.00 C ATOM 113 C ALA A 8 9.915 0.473 -1.706 1.00 0.00 C ATOM 114 O ALA A 8 10.162 -0.222 -0.719 1.00 0.00 O ATOM 115 CB ALA A 8 11.747 2.154 -1.889 1.00 0.00 C ATOM 0 H ALA A 8 10.311 2.284 0.360 1.00 0.00 H new ATOM 0 HA ALA A 8 9.713 2.433 -2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.068 1.684 -2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.977 3.219 -1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.272 1.696 -1.051 1.00 0.00 H new ATOM 121 N TYR A 9 9.362 -0.009 -2.812 1.00 0.00 N ATOM 122 CA TYR A 9 9.007 -1.418 -2.925 1.00 0.00 C ATOM 123 C TYR A 9 10.246 -2.298 -2.844 1.00 0.00 C ATOM 124 O TYR A 9 11.233 -2.060 -3.541 1.00 0.00 O ATOM 125 CB TYR A 9 8.293 -1.674 -4.253 1.00 0.00 C ATOM 126 CG TYR A 9 8.001 -3.150 -4.388 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.989 -3.735 -3.617 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.737 -3.933 -5.289 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.712 -5.101 -3.747 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.459 -5.298 -5.417 1.00 0.00 C ATOM 131 CZ TYR A 9 7.447 -5.882 -4.646 1.00 0.00 C ATOM 132 OH TYR A 9 7.172 -7.229 -4.773 1.00 0.00 O ATOM 0 H TYR A 9 9.151 0.550 -3.638 1.00 0.00 H new ATOM 0 HA TYR A 9 8.343 -1.666 -2.097 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.366 -1.103 -4.296 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.914 -1.337 -5.083 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.422 -3.133 -2.922 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.518 -3.482 -5.884 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.931 -5.552 -3.153 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.025 -5.901 -6.111 1.00 0.00 H new ATOM 0 HH TYR A 9 7.772 -7.624 -5.440 1.00 0.00 H new ATOM 142 N ASN A 10 10.178 -3.320 -1.998 1.00 0.00 N ATOM 143 CA ASN A 10 11.292 -4.246 -1.837 1.00 0.00 C ATOM 144 C ASN A 10 10.896 -5.646 -2.323 1.00 0.00 C ATOM 145 O ASN A 10 10.051 -6.290 -1.702 1.00 0.00 O ATOM 146 CB ASN A 10 11.699 -4.331 -0.370 1.00 0.00 C ATOM 147 CG ASN A 10 12.937 -3.484 -0.133 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.860 -2.254 -0.120 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.084 -4.075 0.039 1.00 0.00 N ATOM 0 H ASN A 10 9.367 -3.527 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 10 12.129 -3.877 -2.430 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.883 -3.985 0.265 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.898 -5.367 -0.097 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.927 -3.520 0.186 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.140 -5.093 0.027 1.00 0.00 H new ATOM 156 N PRO A 11 11.464 -6.140 -3.403 1.00 0.00 N ATOM 157 CA PRO A 11 11.111 -7.490 -3.913 1.00 0.00 C ATOM 158 C PRO A 11 11.707 -8.588 -3.040 1.00 0.00 C ATOM 159 O PRO A 11 11.121 -9.657 -2.876 1.00 0.00 O ATOM 160 CB PRO A 11 11.680 -7.513 -5.332 1.00 0.00 C ATOM 161 CG PRO A 11 12.782 -6.507 -5.348 1.00 0.00 C ATOM 162 CD PRO A 11 12.499 -5.496 -4.235 1.00 0.00 C ATOM 0 HA PRO A 11 10.037 -7.676 -3.900 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.053 -8.505 -5.587 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.913 -7.263 -6.065 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.746 -6.991 -5.190 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.831 -6.008 -6.316 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.397 -5.282 -3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.148 -4.547 -4.641 1.00 0.00 H new ATOM 170 N VAL A 12 12.875 -8.302 -2.471 1.00 0.00 N ATOM 171 CA VAL A 12 13.545 -9.258 -1.600 1.00 0.00 C ATOM 172 C VAL A 12 12.720 -9.512 -0.344 1.00 0.00 C ATOM 173 O VAL A 12 12.550 -10.656 0.079 1.00 0.00 O ATOM 174 CB VAL A 12 14.926 -8.732 -1.210 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.528 -9.631 -0.129 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.838 -8.731 -2.438 1.00 0.00 C ATOM 0 H VAL A 12 13.373 -7.421 -2.597 1.00 0.00 H new ATOM 0 HA VAL A 12 13.655 -10.197 -2.142 1.00 0.00 H new ATOM 0 HB VAL A 12 14.832 -7.716 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.513 -9.256 0.149 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.879 -9.631 0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.622 -10.647 -0.512 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.823 -8.356 -2.160 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.932 -9.747 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.410 -8.090 -3.209 1.00 0.00 H new ATOM 186 N LEU A 13 12.213 -8.436 0.255 1.00 0.00 N ATOM 187 CA LEU A 13 11.414 -8.560 1.471 1.00 0.00 C ATOM 188 C LEU A 13 9.964 -8.895 1.116 1.00 0.00 C ATOM 189 O LEU A 13 9.230 -9.453 1.930 1.00 0.00 O ATOM 190 CB LEU A 13 11.465 -7.256 2.274 1.00 0.00 C ATOM 191 CG LEU A 13 12.919 -6.890 2.587 1.00 0.00 C ATOM 192 CD1 LEU A 13 12.955 -5.579 3.374 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.569 -7.999 3.420 1.00 0.00 C ATOM 0 H LEU A 13 12.339 -7.480 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 13 11.827 -9.366 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.993 -6.453 1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.902 -7.368 3.201 1.00 0.00 H new ATOM 0 HG LEU A 13 13.468 -6.774 1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.989 -5.317 3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.500 -4.786 2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.402 -5.698 4.305 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.603 -7.731 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.021 -8.121 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.547 -8.934 2.861 1.00 0.00 H new ATOM 205 N GLY A 14 9.568 -8.563 -0.112 1.00 0.00 N ATOM 206 CA GLY A 14 8.213 -8.849 -0.580 1.00 0.00 C ATOM 207 C GLY A 14 7.206 -7.783 -0.145 1.00 0.00 C ATOM 208 O GLY A 14 6.013 -7.906 -0.422 1.00 0.00 O ATOM 0 H GLY A 14 10.163 -8.098 -0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.215 -8.920 -1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.897 -9.820 -0.198 1.00 0.00 H new ATOM 212 N ILE A 15 7.679 -6.739 0.531 1.00 0.00 N ATOM 213 CA ILE A 15 6.786 -5.673 0.985 1.00 0.00 C ATOM 214 C ILE A 15 7.422 -4.301 0.782 1.00 0.00 C ATOM 215 O ILE A 15 8.549 -4.194 0.302 1.00 0.00 O ATOM 216 CB ILE A 15 6.403 -5.879 2.462 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.434 -5.233 3.409 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.320 -7.377 2.756 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.852 -5.700 3.063 1.00 0.00 C ATOM 0 H ILE A 15 8.661 -6.607 0.774 1.00 0.00 H new ATOM 0 HA ILE A 15 5.878 -5.716 0.383 1.00 0.00 H new ATOM 0 HB ILE A 15 5.438 -5.402 2.633 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.375 -4.147 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.201 -5.494 4.441 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.049 -7.528 3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.564 -7.832 2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.287 -7.840 2.561 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.565 -5.233 3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.913 -6.784 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.089 -5.416 2.038 1.00 0.00 H new ATOM 231 N CYS A 16 6.691 -3.255 1.153 1.00 0.00 N ATOM 232 CA CYS A 16 7.194 -1.893 1.010 1.00 0.00 C ATOM 233 C CYS A 16 7.966 -1.494 2.268 1.00 0.00 C ATOM 234 O CYS A 16 7.509 -1.743 3.383 1.00 0.00 O ATOM 235 CB CYS A 16 6.023 -0.924 0.804 1.00 0.00 C ATOM 236 SG CYS A 16 4.972 -1.511 -0.553 1.00 0.00 S ATOM 0 H CYS A 16 5.755 -3.323 1.552 1.00 0.00 H new ATOM 0 HA CYS A 16 7.857 -1.848 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.439 -0.845 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.400 0.074 0.579 1.00 0.00 H new ATOM 0 HG CYS A 16 3.980 -0.687 -0.721 1.00 0.00 H new ATOM 241 N THR A 17 9.136 -0.880 2.083 1.00 0.00 N ATOM 242 CA THR A 17 9.957 -0.461 3.220 1.00 0.00 C ATOM 243 C THR A 17 10.311 1.018 3.114 1.00 0.00 C ATOM 244 O THR A 17 10.336 1.587 2.024 1.00 0.00 O ATOM 245 CB THR A 17 11.241 -1.292 3.275 1.00 0.00 C ATOM 246 OG1 THR A 17 11.980 -1.099 2.077 1.00 0.00 O ATOM 247 CG2 THR A 17 10.887 -2.772 3.431 1.00 0.00 C ATOM 0 H THR A 17 9.533 -0.664 1.168 1.00 0.00 H new ATOM 0 HA THR A 17 9.382 -0.620 4.133 1.00 0.00 H new ATOM 0 HB THR A 17 11.844 -0.976 4.126 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.885 -1.888 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.802 -3.363 3.470 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.323 -2.916 4.352 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.284 -3.093 2.582 1.00 0.00 H new ATOM 255 N ILE A 18 10.571 1.634 4.261 1.00 0.00 N ATOM 256 CA ILE A 18 10.905 3.053 4.300 1.00 0.00 C ATOM 257 C ILE A 18 12.302 3.295 3.744 1.00 0.00 C ATOM 258 O ILE A 18 13.151 2.403 3.758 1.00 0.00 O ATOM 259 CB ILE A 18 10.836 3.562 5.744 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.618 5.079 5.755 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.150 3.237 6.458 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.382 5.548 7.192 1.00 0.00 C ATOM 0 H ILE A 18 10.557 1.176 5.172 1.00 0.00 H new ATOM 0 HA ILE A 18 10.185 3.592 3.684 1.00 0.00 H new ATOM 0 HB ILE A 18 10.005 3.076 6.255 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.486 5.585 5.333 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.763 5.339 5.131 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.105 3.598 7.486 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.307 2.158 6.459 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.976 3.723 5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.227 6.627 7.202 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.500 5.051 7.597 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.250 5.301 7.803 1.00 0.00 H new