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= 0.206 K(o=0.42,f=-0.52) USER MOD Set 1.2: A 17 THR OG1 : rot -103:sc= 0.218 USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00999 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 6.387 7.732 -0.242 1.00 0.00 N ATOM 84 CA GLY A 6 7.625 7.868 0.515 1.00 0.00 C ATOM 85 C GLY A 6 8.250 6.495 0.754 1.00 0.00 C ATOM 86 O GLY A 6 9.370 6.387 1.253 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.324 8.504 -0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.425 8.356 1.469 1.00 0.00 H new ATOM 90 N TYR A 7 7.512 5.450 0.383 1.00 0.00 N ATOM 91 CA TYR A 7 7.985 4.077 0.541 1.00 0.00 C ATOM 92 C TYR A 7 8.226 3.443 -0.825 1.00 0.00 C ATOM 93 O TYR A 7 7.487 3.701 -1.776 1.00 0.00 O ATOM 94 CB TYR A 7 6.950 3.252 1.317 1.00 0.00 C ATOM 95 CG TYR A 7 6.988 3.631 2.778 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.557 4.900 3.184 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.449 2.714 3.730 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.593 5.252 4.539 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.484 3.064 5.083 1.00 0.00 C ATOM 100 CZ TYR A 7 7.059 4.335 5.489 1.00 0.00 C ATOM 101 OH TYR A 7 7.094 4.682 6.823 1.00 0.00 O ATOM 0 H TYR A 7 6.583 5.529 -0.030 1.00 0.00 H new ATOM 0 HA TYR A 7 8.923 4.092 1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.953 3.427 0.912 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.158 2.188 1.202 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.197 5.608 2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.778 1.734 3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.261 6.231 4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.839 2.354 5.815 1.00 0.00 H new ATOM 0 HH TYR A 7 7.443 3.931 7.347 1.00 0.00 H new ATOM 111 N ALA A 8 9.265 2.621 -0.914 1.00 0.00 N ATOM 112 CA ALA A 8 9.603 1.957 -2.169 1.00 0.00 C ATOM 113 C ALA A 8 9.414 0.450 -2.046 1.00 0.00 C ATOM 114 O ALA A 8 9.842 -0.162 -1.068 1.00 0.00 O ATOM 115 CB ALA A 8 11.057 2.260 -2.541 1.00 0.00 C ATOM 0 H ALA A 8 9.886 2.398 -0.136 1.00 0.00 H new ATOM 0 HA ALA A 8 8.940 2.332 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.304 1.762 -3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.186 3.336 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.717 1.898 -1.753 1.00 0.00 H new ATOM 121 N TYR A 9 8.770 -0.142 -3.046 1.00 0.00 N ATOM 122 CA TYR A 9 8.530 -1.579 -3.037 1.00 0.00 C ATOM 123 C TYR A 9 9.842 -2.349 -3.061 1.00 0.00 C ATOM 124 O TYR A 9 10.715 -2.081 -3.886 1.00 0.00 O ATOM 125 CB TYR A 9 7.690 -1.985 -4.247 1.00 0.00 C ATOM 126 CG TYR A 9 7.532 -3.488 -4.258 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.685 -4.108 -3.330 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.230 -4.263 -5.195 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.536 -5.500 -3.339 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.078 -5.654 -5.203 1.00 0.00 C ATOM 131 CZ TYR A 9 7.232 -6.272 -4.276 1.00 0.00 C ATOM 132 OH TYR A 9 7.084 -7.644 -4.285 1.00 0.00 O ATOM 0 H TYR A 9 8.408 0.346 -3.865 1.00 0.00 H new ATOM 0 HA TYR A 9 7.992 -1.821 -2.120 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.713 -1.505 -4.204 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.170 -1.651 -5.167 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.147 -3.512 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.884 -3.787 -5.910 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.884 -5.978 -2.623 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.614 -6.251 -5.926 1.00 0.00 H new ATOM 0 HH TYR A 9 7.636 -8.028 -4.998 1.00 0.00 H new ATOM 142 N ASN A 10 9.963 -3.317 -2.158 1.00 0.00 N ATOM 143 CA ASN A 10 11.161 -4.140 -2.085 1.00 0.00 C ATOM 144 C ASN A 10 10.832 -5.590 -2.455 1.00 0.00 C ATOM 145 O ASN A 10 10.111 -6.260 -1.714 1.00 0.00 O ATOM 146 CB ASN A 10 11.734 -4.111 -0.671 1.00 0.00 C ATOM 147 CG ASN A 10 12.926 -3.170 -0.624 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.767 -1.952 -0.702 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.124 -3.672 -0.513 1.00 0.00 N ATOM 0 H ASN A 10 9.247 -3.549 -1.469 1.00 0.00 H new ATOM 0 HA ASN A 10 11.893 -3.740 -2.787 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.971 -3.783 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.037 -5.114 -0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.936 -3.055 -0.490 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.250 -4.682 -0.449 1.00 0.00 H new ATOM 156 N PRO A 11 11.325 -6.102 -3.562 1.00 0.00 N ATOM 157 CA PRO A 11 11.031 -7.503 -3.964 1.00 0.00 C ATOM 158 C PRO A 11 11.788 -8.501 -3.098 1.00 0.00 C ATOM 159 O PRO A 11 11.298 -9.597 -2.820 1.00 0.00 O ATOM 160 CB PRO A 11 11.464 -7.572 -5.429 1.00 0.00 C ATOM 161 CG PRO A 11 12.460 -6.476 -5.620 1.00 0.00 C ATOM 162 CD PRO A 11 12.211 -5.430 -4.533 1.00 0.00 C ATOM 0 HA PRO A 11 9.980 -7.763 -3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.904 -8.542 -5.660 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.610 -7.443 -6.094 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.476 -6.865 -5.551 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.355 -6.032 -6.610 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.144 -5.115 -4.066 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.742 -4.536 -4.944 1.00 0.00 H new ATOM 170 N VAL A 12 12.979 -8.106 -2.663 1.00 0.00 N ATOM 171 CA VAL A 12 13.794 -8.963 -1.814 1.00 0.00 C ATOM 172 C VAL A 12 13.111 -9.194 -0.468 1.00 0.00 C ATOM 173 O VAL A 12 13.061 -10.318 0.028 1.00 0.00 O ATOM 174 CB VAL A 12 15.164 -8.322 -1.588 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.931 -9.116 -0.529 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.952 -8.333 -2.901 1.00 0.00 C ATOM 0 H VAL A 12 13.399 -7.203 -2.883 1.00 0.00 H new ATOM 0 HA VAL A 12 13.919 -9.923 -2.314 1.00 0.00 H new ATOM 0 HB VAL A 12 15.033 -7.295 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.907 -8.659 -0.368 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.370 -9.112 0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.063 -10.143 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.929 -7.877 -2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.082 -9.361 -3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.406 -7.769 -3.658 1.00 0.00 H new ATOM 186 N LEU A 13 12.594 -8.118 0.122 1.00 0.00 N ATOM 187 CA LEU A 13 11.924 -8.217 1.414 1.00 0.00 C ATOM 188 C LEU A 13 10.480 -8.684 1.230 1.00 0.00 C ATOM 189 O LEU A 13 9.885 -9.266 2.137 1.00 0.00 O ATOM 190 CB LEU A 13 11.942 -6.860 2.123 1.00 0.00 C ATOM 191 CG LEU A 13 13.385 -6.371 2.283 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.385 -5.000 2.962 1.00 0.00 C ATOM 193 CD2 LEU A 13 14.180 -7.361 3.141 1.00 0.00 C ATOM 0 H LEU A 13 12.626 -7.177 -0.270 1.00 0.00 H new ATOM 0 HA LEU A 13 12.456 -8.946 2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.365 -6.134 1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.468 -6.945 3.101 1.00 0.00 H new ATOM 0 HG LEU A 13 13.848 -6.295 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.411 -4.651 3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.827 -4.291 2.351 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.917 -5.080 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.205 -7.006 3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.718 -7.443 4.125 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.184 -8.339 2.659 1.00 0.00 H new ATOM 205 N GLY A 14 9.930 -8.440 0.043 1.00 0.00 N ATOM 206 CA GLY A 14 8.563 -8.852 -0.268 1.00 0.00 C ATOM 207 C GLY A 14 7.519 -7.841 0.213 1.00 0.00 C ATOM 208 O GLY A 14 6.319 -8.063 0.040 1.00 0.00 O ATOM 0 H GLY A 14 10.409 -7.960 -0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.464 -8.986 -1.345 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.365 -9.820 0.193 1.00 0.00 H new ATOM 212 N ILE A 15 7.965 -6.736 0.805 1.00 0.00 N ATOM 213 CA ILE A 15 7.030 -5.718 1.286 1.00 0.00 C ATOM 214 C ILE A 15 7.547 -4.312 0.984 1.00 0.00 C ATOM 215 O ILE A 15 8.644 -4.144 0.451 1.00 0.00 O ATOM 216 CB ILE A 15 6.764 -5.889 2.792 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.832 -5.175 3.641 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.761 -7.380 3.139 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.237 -5.598 3.208 1.00 0.00 C ATOM 0 H ILE A 15 8.950 -6.523 0.962 1.00 0.00 H new ATOM 0 HA ILE A 15 6.087 -5.851 0.756 1.00 0.00 H new ATOM 0 HB ILE A 15 5.796 -5.442 3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.724 -4.095 3.538 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.684 -5.411 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.573 -7.505 4.205 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.979 -7.884 2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.729 -7.814 2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.977 -5.082 3.820 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.348 -6.675 3.335 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.388 -5.339 2.160 1.00 0.00 H new ATOM 231 N CYS A 16 6.745 -3.305 1.321 1.00 0.00 N ATOM 232 CA CYS A 16 7.131 -1.920 1.075 1.00 0.00 C ATOM 233 C CYS A 16 7.975 -1.405 2.239 1.00 0.00 C ATOM 234 O CYS A 16 7.640 -1.632 3.402 1.00 0.00 O ATOM 235 CB CYS A 16 5.882 -1.042 0.931 1.00 0.00 C ATOM 236 SG CYS A 16 4.763 -1.760 -0.303 1.00 0.00 S ATOM 0 H CYS A 16 5.832 -3.421 1.761 1.00 0.00 H new ATOM 0 HA CYS A 16 7.711 -1.876 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.373 -0.958 1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.168 -0.033 0.632 1.00 0.00 H new ATOM 0 HG CYS A 16 3.706 -1.012 -0.418 1.00 0.00 H new ATOM 241 N THR A 17 9.071 -0.715 1.921 1.00 0.00 N ATOM 242 CA THR A 17 9.952 -0.177 2.956 1.00 0.00 C ATOM 243 C THR A 17 10.205 1.308 2.734 1.00 0.00 C ATOM 244 O THR A 17 10.094 1.809 1.616 1.00 0.00 O ATOM 245 CB THR A 17 11.281 -0.934 2.953 1.00 0.00 C ATOM 246 OG1 THR A 17 11.911 -0.778 1.690 1.00 0.00 O ATOM 247 CG2 THR A 17 11.021 -2.417 3.221 1.00 0.00 C ATOM 0 H THR A 17 9.367 -0.517 0.965 1.00 0.00 H new ATOM 0 HA THR A 17 9.464 -0.304 3.922 1.00 0.00 H new ATOM 0 HB THR A 17 11.932 -0.535 3.731 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.792 -1.595 1.162 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.967 -2.958 3.219 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.539 -2.532 4.192 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.372 -2.819 2.443 1.00 0.00 H new ATOM 255 N ILE A 18 10.535 2.009 3.816 1.00 0.00 N ATOM 256 CA ILE A 18 10.789 3.442 3.740 1.00 0.00 C ATOM 257 C ILE A 18 12.136 3.713 3.082 1.00 0.00 C ATOM 258 O ILE A 18 13.036 2.872 3.120 1.00 0.00 O ATOM 259 CB ILE A 18 10.776 4.047 5.148 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.473 5.548 5.070 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.145 3.843 5.799 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.289 6.101 6.486 1.00 0.00 C ATOM 0 H ILE A 18 10.632 1.610 4.750 1.00 0.00 H new ATOM 0 HA ILE A 18 10.005 3.901 3.138 1.00 0.00 H new ATOM 0 HB ILE A 18 10.006 3.555 5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.287 6.069 4.566 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.572 5.719 4.481 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.139 4.272 6.801 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.362 2.777 5.862 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.910 4.334 5.198 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.073 7.168 6.435 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.461 5.586 6.973 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.202 5.943 7.060 1.00 0.00 H new