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 Single : A 7 TYR OH : rot 180:sc= -0.0268 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -1.03 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 6.910 7.603 -0.565 1.00 0.00 N ATOM 84 CA GLY A 6 8.110 7.671 0.258 1.00 0.00 C ATOM 85 C GLY A 6 8.632 6.264 0.538 1.00 0.00 C ATOM 86 O GLY A 6 9.723 6.089 1.078 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.876 8.258 -0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.889 8.179 1.197 1.00 0.00 H new ATOM 90 N TYR A 7 7.843 5.265 0.145 1.00 0.00 N ATOM 91 CA TYR A 7 8.222 3.869 0.332 1.00 0.00 C ATOM 92 C TYR A 7 8.537 3.239 -1.020 1.00 0.00 C ATOM 93 O TYR A 7 7.933 3.600 -2.032 1.00 0.00 O ATOM 94 CB TYR A 7 7.085 3.097 1.003 1.00 0.00 C ATOM 95 CG TYR A 7 6.993 3.485 2.459 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.540 4.761 2.820 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.353 2.565 3.452 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.453 5.118 4.169 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.265 2.922 4.802 1.00 0.00 C ATOM 100 CZ TYR A 7 6.817 4.198 5.162 1.00 0.00 C ATOM 101 OH TYR A 7 6.731 4.549 6.493 1.00 0.00 O ATOM 0 H TYR A 7 6.937 5.399 -0.305 1.00 0.00 H new ATOM 0 HA TYR A 7 9.104 3.826 0.970 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.142 3.310 0.500 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.259 2.025 0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.258 5.469 2.055 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.699 1.580 3.176 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.105 6.102 4.446 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.543 2.212 5.567 1.00 0.00 H new ATOM 0 HH TYR A 7 7.020 3.796 7.049 1.00 0.00 H new ATOM 111 N ALA A 8 9.487 2.311 -1.032 1.00 0.00 N ATOM 112 CA ALA A 8 9.880 1.648 -2.273 1.00 0.00 C ATOM 113 C ALA A 8 9.773 0.134 -2.145 1.00 0.00 C ATOM 114 O ALA A 8 10.194 -0.448 -1.145 1.00 0.00 O ATOM 115 CB ALA A 8 11.319 2.027 -2.629 1.00 0.00 C ATOM 0 H ALA A 8 9.997 2.001 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 8 9.203 1.977 -3.062 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.608 1.530 -3.555 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.389 3.107 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.987 1.714 -1.826 1.00 0.00 H new ATOM 121 N TYR A 9 9.207 -0.493 -3.168 1.00 0.00 N ATOM 122 CA TYR A 9 9.044 -1.942 -3.176 1.00 0.00 C ATOM 123 C TYR A 9 10.389 -2.645 -3.082 1.00 0.00 C ATOM 124 O TYR A 9 11.319 -2.335 -3.828 1.00 0.00 O ATOM 125 CB TYR A 9 8.342 -2.388 -4.459 1.00 0.00 C ATOM 126 CG TYR A 9 8.199 -3.893 -4.451 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.177 -4.492 -3.704 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.087 -4.690 -5.189 1.00 0.00 C ATOM 129 CE1 TYR A 9 7.039 -5.884 -3.696 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.947 -6.084 -5.178 1.00 0.00 C ATOM 131 CZ TYR A 9 7.923 -6.679 -4.433 1.00 0.00 C ATOM 132 OH TYR A 9 7.787 -8.053 -4.423 1.00 0.00 O ATOM 0 H TYR A 9 8.854 -0.023 -4.001 1.00 0.00 H new ATOM 0 HA TYR A 9 8.441 -2.211 -2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.361 -1.918 -4.533 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.915 -2.070 -5.330 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.495 -3.879 -3.134 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.877 -4.230 -5.764 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.250 -6.345 -3.121 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.630 -6.700 -5.745 1.00 0.00 H new ATOM 0 HH TYR A 9 8.480 -8.454 -4.987 1.00 0.00 H new ATOM 142 N ASN A 10 10.474 -3.610 -2.170 1.00 0.00 N ATOM 143 CA ASN A 10 11.695 -4.380 -1.989 1.00 0.00 C ATOM 144 C ASN A 10 11.453 -5.837 -2.401 1.00 0.00 C ATOM 145 O ASN A 10 10.665 -6.528 -1.758 1.00 0.00 O ATOM 146 CB ASN A 10 12.131 -4.347 -0.526 1.00 0.00 C ATOM 147 CG ASN A 10 13.439 -3.585 -0.401 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.485 -2.377 -0.639 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.516 -4.227 -0.048 1.00 0.00 N ATOM 0 H ASN A 10 9.711 -3.875 -1.547 1.00 0.00 H new ATOM 0 HA ASN A 10 12.476 -3.941 -2.610 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.362 -3.871 0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.253 -5.363 -0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.403 -3.730 0.033 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.472 -5.227 0.148 1.00 0.00 H new ATOM 156 N PRO A 11 12.085 -6.327 -3.446 1.00 0.00 N ATOM 157 CA PRO A 11 11.874 -7.730 -3.888 1.00 0.00 C ATOM 158 C PRO A 11 12.515 -8.722 -2.925 1.00 0.00 C ATOM 159 O PRO A 11 12.027 -9.840 -2.751 1.00 0.00 O ATOM 160 CB PRO A 11 12.501 -7.784 -5.281 1.00 0.00 C ATOM 161 CG PRO A 11 13.497 -6.672 -5.326 1.00 0.00 C ATOM 162 CD PRO A 11 13.064 -5.626 -4.298 1.00 0.00 C ATOM 0 HA PRO A 11 10.821 -8.009 -3.908 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.982 -8.746 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.744 -7.661 -6.055 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.496 -7.043 -5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.539 -6.235 -6.324 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.912 -5.268 -3.715 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.619 -4.756 -4.781 1.00 0.00 H new ATOM 170 N VAL A 12 13.601 -8.296 -2.288 1.00 0.00 N ATOM 171 CA VAL A 12 14.288 -9.146 -1.327 1.00 0.00 C ATOM 172 C VAL A 12 13.380 -9.433 -0.137 1.00 0.00 C ATOM 173 O VAL A 12 13.275 -10.574 0.317 1.00 0.00 O ATOM 174 CB VAL A 12 15.567 -8.460 -0.843 1.00 0.00 C ATOM 175 CG1 VAL A 12 16.163 -9.253 0.322 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.580 -8.406 -1.990 1.00 0.00 C ATOM 0 H VAL A 12 14.020 -7.375 -2.419 1.00 0.00 H new ATOM 0 HA VAL A 12 14.546 -10.087 -1.814 1.00 0.00 H new ATOM 0 HB VAL A 12 15.333 -7.448 -0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.074 -8.764 0.667 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.443 -9.296 1.139 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.397 -10.265 -0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.492 -7.918 -1.647 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.812 -9.419 -2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.158 -7.843 -2.822 1.00 0.00 H new ATOM 186 N LEU A 13 12.727 -8.388 0.366 1.00 0.00 N ATOM 187 CA LEU A 13 11.827 -8.532 1.506 1.00 0.00 C ATOM 188 C LEU A 13 10.435 -8.947 1.037 1.00 0.00 C ATOM 189 O LEU A 13 9.665 -9.543 1.791 1.00 0.00 O ATOM 190 CB LEU A 13 11.729 -7.208 2.270 1.00 0.00 C ATOM 191 CG LEU A 13 13.119 -6.763 2.734 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.006 -5.428 3.470 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.714 -7.814 3.676 1.00 0.00 C ATOM 0 H LEU A 13 12.804 -7.437 0.004 1.00 0.00 H new ATOM 0 HA LEU A 13 12.228 -9.303 2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.288 -6.443 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.070 -7.324 3.130 1.00 0.00 H new ATOM 0 HG LEU A 13 13.768 -6.650 1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.995 -5.110 3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.589 -4.677 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.354 -5.544 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.703 -7.492 4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.066 -7.933 4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.797 -8.766 3.152 1.00 0.00 H new ATOM 205 N GLY A 14 10.120 -8.626 -0.215 1.00 0.00 N ATOM 206 CA GLY A 14 8.818 -8.964 -0.780 1.00 0.00 C ATOM 207 C GLY A 14 7.762 -7.937 -0.379 1.00 0.00 C ATOM 208 O GLY A 14 6.595 -8.056 -0.749 1.00 0.00 O ATOM 0 H GLY A 14 10.745 -8.135 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.891 -9.010 -1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.516 -9.954 -0.438 1.00 0.00 H new ATOM 212 N ILE A 15 8.185 -6.926 0.377 1.00 0.00 N ATOM 213 CA ILE A 15 7.271 -5.879 0.823 1.00 0.00 C ATOM 214 C ILE A 15 7.909 -4.503 0.654 1.00 0.00 C ATOM 215 O ILE A 15 9.095 -4.395 0.345 1.00 0.00 O ATOM 216 CB ILE A 15 6.875 -6.100 2.289 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.124 -6.337 3.152 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.965 -7.326 2.382 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.942 -5.046 3.290 1.00 0.00 C ATOM 0 H ILE A 15 9.148 -6.810 0.691 1.00 0.00 H new ATOM 0 HA ILE A 15 6.373 -5.925 0.207 1.00 0.00 H new ATOM 0 HB ILE A 15 6.355 -5.214 2.653 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.828 -6.693 4.139 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.739 -7.117 2.703 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.680 -7.489 3.421 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.070 -7.161 1.781 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.496 -8.202 2.010 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.822 -5.237 3.905 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.256 -4.707 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.330 -4.276 3.761 1.00 0.00 H new ATOM 231 N CYS A 16 7.117 -3.453 0.852 1.00 0.00 N ATOM 232 CA CYS A 16 7.627 -2.092 0.714 1.00 0.00 C ATOM 233 C CYS A 16 8.215 -1.593 2.028 1.00 0.00 C ATOM 234 O CYS A 16 7.677 -1.857 3.104 1.00 0.00 O ATOM 235 CB CYS A 16 6.511 -1.146 0.263 1.00 0.00 C ATOM 236 SG CYS A 16 6.037 -1.521 -1.442 1.00 0.00 S ATOM 0 H CYS A 16 6.131 -3.516 1.106 1.00 0.00 H new ATOM 0 HA CYS A 16 8.415 -2.107 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.648 -1.249 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.847 -0.112 0.337 1.00 0.00 H new ATOM 0 HG CYS A 16 5.088 -0.715 -1.816 1.00 0.00 H new ATOM 241 N THR A 17 9.320 -0.860 1.924 1.00 0.00 N ATOM 242 CA THR A 17 9.984 -0.307 3.100 1.00 0.00 C ATOM 243 C THR A 17 10.230 1.184 2.910 1.00 0.00 C ATOM 244 O THR A 17 10.274 1.675 1.782 1.00 0.00 O ATOM 245 CB THR A 17 11.316 -1.022 3.336 1.00 0.00 C ATOM 246 OG1 THR A 17 12.163 -0.821 2.213 1.00 0.00 O ATOM 247 CG2 THR A 17 11.069 -2.518 3.530 1.00 0.00 C ATOM 0 H THR A 17 9.774 -0.635 1.039 1.00 0.00 H new ATOM 0 HA THR A 17 9.340 -0.455 3.967 1.00 0.00 H new ATOM 0 HB THR A 17 11.792 -0.618 4.229 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.018 -1.277 2.362 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.019 -3.025 3.698 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.419 -2.671 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.592 -2.927 2.639 1.00 0.00 H new ATOM 255 N ILE A 18 10.378 1.902 4.015 1.00 0.00 N ATOM 256 CA ILE A 18 10.608 3.339 3.952 1.00 0.00 C ATOM 257 C ILE A 18 11.995 3.632 3.394 1.00 0.00 C ATOM 258 O ILE A 18 12.935 2.870 3.620 1.00 0.00 O ATOM 259 CB ILE A 18 10.481 3.952 5.350 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.206 5.456 5.242 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.786 3.733 6.118 1.00 0.00 C ATOM 262 CD1 ILE A 18 9.878 6.012 6.629 1.00 0.00 C ATOM 0 H ILE A 18 10.343 1.517 4.959 1.00 0.00 H new ATOM 0 HA ILE A 18 9.860 3.779 3.293 1.00 0.00 H new ATOM 0 HB ILE A 18 9.655 3.474 5.876 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.076 5.967 4.829 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.376 5.637 4.559 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.700 4.168 7.114 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.982 2.664 6.205 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.607 4.210 5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.682 7.082 6.555 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.996 5.508 7.024 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.722 5.843 7.298 1.00 0.00 H new