USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 66 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 13 ASN : amide:sc= 0.627 K(o=0.63,f=-3.8!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -32:sc= 0.112 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.258 -2.545 4.146 1.00 0.00 N ATOM 70 CA ASP A 11 -4.827 -3.773 3.499 1.00 0.00 C ATOM 71 C ASP A 11 -4.040 -3.469 2.226 1.00 0.00 C ATOM 72 O ASP A 11 -3.515 -4.377 1.583 1.00 0.00 O ATOM 73 CB ASP A 11 -6.031 -4.656 3.167 1.00 0.00 C ATOM 74 CG ASP A 11 -6.142 -5.852 4.094 1.00 0.00 C ATOM 75 OD1 ASP A 11 -5.394 -6.832 3.890 1.00 0.00 O ATOM 76 OD2 ASP A 11 -6.977 -5.809 5.021 1.00 0.00 O ATOM 0 HA ASP A 11 -4.177 -4.307 4.192 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.943 -4.063 3.233 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.951 -5.004 2.137 1.00 0.00 H new ATOM 81 N ILE A 12 -3.970 -2.188 1.855 1.00 0.00 N ATOM 82 CA ILE A 12 -3.253 -1.792 0.645 1.00 0.00 C ATOM 83 C ILE A 12 -1.765 -1.573 0.906 1.00 0.00 C ATOM 84 O ILE A 12 -1.078 -0.928 0.114 1.00 0.00 O ATOM 85 CB ILE A 12 -3.860 -0.526 0.001 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.485 0.730 0.790 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.372 -0.656 -0.108 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.359 1.524 0.165 1.00 0.00 C ATOM 0 H ILE A 12 -4.396 -1.417 2.369 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.362 -2.622 -0.053 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.446 -0.428 -1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.364 1.369 0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.197 0.442 1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -5.783 0.245 -0.564 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.619 -1.520 -0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.799 -0.786 0.887 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.147 2.400 0.778 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.467 0.901 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.651 1.843 -0.835 1.00 0.00 H new ATOM 100 N ASN A 13 -1.264 -2.127 2.006 1.00 0.00 N ATOM 101 CA ASN A 13 0.146 -2.000 2.346 1.00 0.00 C ATOM 102 C ASN A 13 0.966 -3.074 1.670 1.00 0.00 C ATOM 103 O ASN A 13 2.194 -3.039 1.703 1.00 0.00 O ATOM 104 CB ASN A 13 0.345 -2.067 3.852 1.00 0.00 C ATOM 105 CG ASN A 13 -0.262 -3.316 4.463 1.00 0.00 C ATOM 106 OD1 ASN A 13 -1.463 -3.555 4.350 1.00 0.00 O ATOM 107 ND2 ASN A 13 0.571 -4.121 5.114 1.00 0.00 N ATOM 0 H ASN A 13 -1.813 -2.667 2.675 1.00 0.00 H new ATOM 0 HA ASN A 13 0.486 -1.028 1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.411 -2.038 4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.102 -1.186 4.314 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.221 -4.977 5.545 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.560 -3.883 5.183 1.00 0.00 H new ATOM 138 N TYR A 15 1.644 -3.212 -1.086 1.00 0.00 N ATOM 139 CA TYR A 15 2.442 -2.532 -2.089 1.00 0.00 C ATOM 140 C TYR A 15 3.906 -2.630 -1.678 1.00 0.00 C ATOM 141 O TYR A 15 4.812 -2.666 -2.510 1.00 0.00 O ATOM 142 CB TYR A 15 1.997 -1.067 -2.198 1.00 0.00 C ATOM 143 CG TYR A 15 2.712 -0.125 -1.252 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.645 -0.309 0.123 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.450 0.949 -1.735 1.00 0.00 C ATOM 146 CE1 TYR A 15 3.293 0.550 0.991 1.00 0.00 C ATOM 147 CE2 TYR A 15 4.102 1.812 -0.875 1.00 0.00 C ATOM 148 CZ TYR A 15 4.020 1.608 0.487 1.00 0.00 C ATOM 149 OH TYR A 15 4.667 2.465 1.347 1.00 0.00 O ATOM 0 HA TYR A 15 2.309 -2.995 -3.067 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.157 -0.726 -3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.925 -1.010 -2.007 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.077 -1.137 0.521 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.515 1.112 -2.801 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.230 0.393 2.058 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.672 2.641 -1.267 1.00 0.00 H new ATOM 0 HH TYR A 15 5.134 3.155 0.831 1.00 0.00 H new ATOM 159 N THR A 16 4.101 -2.704 -0.365 1.00 0.00 N ATOM 160 CA THR A 16 5.415 -2.835 0.232 1.00 0.00 C ATOM 161 C THR A 16 5.790 -4.309 0.316 1.00 0.00 C ATOM 162 O THR A 16 6.963 -4.675 0.248 1.00 0.00 O ATOM 163 CB THR A 16 5.398 -2.213 1.630 1.00 0.00 C ATOM 164 OG1 THR A 16 6.710 -1.919 2.072 1.00 0.00 O ATOM 165 CG2 THR A 16 4.739 -3.089 2.679 1.00 0.00 C ATOM 0 H THR A 16 3.342 -2.674 0.315 1.00 0.00 H new ATOM 0 HA THR A 16 6.153 -2.317 -0.380 1.00 0.00 H new ATOM 0 HB THR A 16 4.807 -1.303 1.524 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.672 -1.521 2.967 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.764 -2.583 3.644 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.704 -3.279 2.396 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.275 -4.035 2.752 1.00 0.00 H new ATOM 173 N SER A 17 4.770 -5.148 0.476 1.00 0.00 N ATOM 174 CA SER A 17 4.972 -6.589 0.582 1.00 0.00 C ATOM 175 C SER A 17 5.395 -7.206 -0.750 1.00 0.00 C ATOM 176 O SER A 17 5.771 -8.378 -0.801 1.00 0.00 O ATOM 177 CB SER A 17 3.701 -7.269 1.092 1.00 0.00 C ATOM 178 OG SER A 17 3.970 -8.587 1.536 1.00 0.00 O ATOM 0 H SER A 17 3.795 -4.854 0.535 1.00 0.00 H new ATOM 0 HA SER A 17 5.780 -6.751 1.295 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.276 -6.686 1.909 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.955 -7.295 0.298 1.00 0.00 H new ATOM 0 HG SER A 17 4.697 -8.970 1.002 1.00 0.00 H new ATOM 184 N GLU A 18 5.345 -6.423 -1.821 1.00 0.00 N ATOM 185 CA GLU A 18 5.740 -6.922 -3.135 1.00 0.00 C ATOM 186 C GLU A 18 7.244 -6.747 -3.338 1.00 0.00 C ATOM 187 O GLU A 18 7.955 -7.716 -3.604 1.00 0.00 O ATOM 188 CB GLU A 18 4.968 -6.226 -4.267 1.00 0.00 C ATOM 189 CG GLU A 18 3.705 -5.512 -3.815 1.00 0.00 C ATOM 190 CD GLU A 18 2.893 -4.973 -4.977 1.00 0.00 C ATOM 191 OE1 GLU A 18 2.207 -5.775 -5.646 1.00 0.00 O ATOM 192 OE2 GLU A 18 2.943 -3.748 -5.219 1.00 0.00 O ATOM 0 H GLU A 18 5.039 -5.450 -1.808 1.00 0.00 H new ATOM 0 HA GLU A 18 5.493 -7.983 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.627 -5.504 -4.750 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.702 -6.968 -5.020 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.090 -6.201 -3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.974 -4.690 -3.152 1.00 0.00 H new ATOM 199 N PRO A 19 7.757 -5.506 -3.215 1.00 0.00 N ATOM 200 CA PRO A 19 9.182 -5.216 -3.387 1.00 0.00 C ATOM 201 C PRO A 19 10.046 -5.755 -2.247 1.00 0.00 C ATOM 202 O PRO A 19 10.960 -5.074 -1.783 1.00 0.00 O ATOM 203 CB PRO A 19 9.249 -3.681 -3.408 1.00 0.00 C ATOM 204 CG PRO A 19 7.839 -3.226 -3.563 1.00 0.00 C ATOM 205 CD PRO A 19 7.002 -4.287 -2.915 1.00 0.00 C ATOM 0 HA PRO A 19 9.569 -5.692 -4.288 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.688 -3.294 -2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.869 -3.326 -4.231 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.684 -2.258 -3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.578 -3.108 -4.615 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.900 -4.126 -1.842 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.995 -4.320 -3.330 1.00 0.00 H new ATOM 213 N ALA A 20 9.761 -6.974 -1.799 1.00 0.00 N ATOM 214 CA ALA A 20 10.526 -7.584 -0.716 1.00 0.00 C ATOM 215 C ALA A 20 12.014 -7.593 -1.035 1.00 0.00 C ATOM 216 O ALA A 20 12.857 -7.601 -0.138 1.00 0.00 O ATOM 217 CB ALA A 20 10.028 -8.995 -0.444 1.00 0.00 C ATOM 0 H ALA A 20 9.009 -7.557 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 20 10.379 -6.984 0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.609 -9.436 0.366 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.976 -8.961 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.142 -9.601 -1.343 1.00 0.00 H new ATOM 223 N GLN A 21 12.322 -7.580 -2.321 1.00 0.00 N ATOM 224 CA GLN A 21 13.705 -7.576 -2.782 1.00 0.00 C ATOM 225 C GLN A 21 14.232 -6.148 -2.873 1.00 0.00 C ATOM 226 O GLN A 21 15.418 -5.897 -2.664 1.00 0.00 O ATOM 227 CB GLN A 21 13.814 -8.262 -4.145 1.00 0.00 C ATOM 228 CG GLN A 21 13.379 -9.719 -4.129 1.00 0.00 C ATOM 229 CD GLN A 21 12.158 -9.974 -4.992 1.00 0.00 C ATOM 230 OE1 GLN A 21 12.273 -10.384 -6.147 1.00 0.00 O ATOM 231 NE2 GLN A 21 10.978 -9.732 -4.432 1.00 0.00 N ATOM 0 H GLN A 21 11.630 -7.572 -3.070 1.00 0.00 H new ATOM 0 HA GLN A 21 14.309 -8.127 -2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.205 -7.717 -4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.846 -8.203 -4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.202 -10.344 -4.477 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.163 -10.018 -3.103 1.00 0.00 H new ATOM 0 HE21 GLN A 21 10.929 -9.393 -3.471 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.121 -9.885 -4.963 1.00 0.00 H new