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= -0.129 K(o=-0.13,f=-2.3!) 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 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.00065) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -4.906 -2.592 4.167 1.00 0.00 N ATOM 70 CA ASP A 11 -4.345 -3.653 3.347 1.00 0.00 C ATOM 71 C ASP A 11 -3.823 -3.110 2.017 1.00 0.00 C ATOM 72 O ASP A 11 -3.387 -3.877 1.158 1.00 0.00 O ATOM 73 CB ASP A 11 -5.396 -4.735 3.088 1.00 0.00 C ATOM 74 CG ASP A 11 -5.489 -5.735 4.225 1.00 0.00 C ATOM 75 OD1 ASP A 11 -4.438 -6.276 4.625 1.00 0.00 O ATOM 76 OD2 ASP A 11 -6.612 -5.976 4.712 1.00 0.00 O ATOM 0 HA ASP A 11 -3.507 -4.087 3.892 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.368 -4.265 2.941 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.153 -5.260 2.165 1.00 0.00 H new ATOM 81 N ILE A 12 -3.869 -1.787 1.842 1.00 0.00 N ATOM 82 CA ILE A 12 -3.397 -1.175 0.602 1.00 0.00 C ATOM 83 C ILE A 12 -1.893 -0.903 0.640 1.00 0.00 C ATOM 84 O ILE A 12 -1.349 -0.257 -0.257 1.00 0.00 O ATOM 85 CB ILE A 12 -4.153 0.131 0.274 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.680 1.280 1.165 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.653 -0.072 0.420 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.561 2.097 0.557 1.00 0.00 C ATOM 0 H ILE A 12 -4.224 -1.128 2.535 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.602 -1.898 -0.188 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.935 0.395 -0.761 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.524 1.936 1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.345 0.874 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.171 0.858 0.185 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.983 -0.854 -0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.882 -0.366 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.277 2.894 1.245 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.701 1.454 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.898 2.533 -0.384 1.00 0.00 H new ATOM 100 N ASN A 13 -1.223 -1.406 1.673 1.00 0.00 N ATOM 101 CA ASN A 13 0.217 -1.225 1.813 1.00 0.00 C ATOM 102 C ASN A 13 0.985 -2.311 1.087 1.00 0.00 C ATOM 103 O ASN A 13 2.192 -2.442 1.264 1.00 0.00 O ATOM 104 CB ASN A 13 0.613 -1.206 3.286 1.00 0.00 C ATOM 105 CG ASN A 13 -0.032 -0.064 4.046 1.00 0.00 C ATOM 106 OD1 ASN A 13 -0.857 0.671 3.504 1.00 0.00 O ATOM 107 ND2 ASN A 13 0.343 0.091 5.311 1.00 0.00 N ATOM 0 H ASN A 13 -1.655 -1.942 2.425 1.00 0.00 H new ATOM 0 HA ASN A 13 0.473 -0.267 1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.329 -2.152 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.697 -1.125 3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.057 0.843 5.873 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.030 -0.542 5.720 1.00 0.00 H new ATOM 138 N TYR A 15 2.079 -2.244 -1.541 1.00 0.00 N ATOM 139 CA TYR A 15 3.111 -1.599 -2.334 1.00 0.00 C ATOM 140 C TYR A 15 4.456 -1.909 -1.693 1.00 0.00 C ATOM 141 O TYR A 15 5.489 -1.973 -2.358 1.00 0.00 O ATOM 142 CB TYR A 15 2.868 -0.085 -2.393 1.00 0.00 C ATOM 143 CG TYR A 15 3.431 0.682 -1.214 1.00 0.00 C ATOM 144 CD1 TYR A 15 3.039 0.380 0.084 1.00 0.00 C ATOM 145 CD2 TYR A 15 4.354 1.703 -1.400 1.00 0.00 C ATOM 146 CE1 TYR A 15 3.550 1.076 1.163 1.00 0.00 C ATOM 147 CE2 TYR A 15 4.871 2.402 -0.327 1.00 0.00 C ATOM 148 CZ TYR A 15 4.466 2.084 0.953 1.00 0.00 C ATOM 149 OH TYR A 15 4.978 2.777 2.025 1.00 0.00 O ATOM 0 HA TYR A 15 3.095 -1.973 -3.358 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.308 0.307 -3.310 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.795 0.097 -2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.324 -0.411 0.253 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.673 1.955 -2.401 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.233 0.831 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.588 3.193 -0.489 1.00 0.00 H new ATOM 0 HH TYR A 15 5.611 3.453 1.705 1.00 0.00 H new ATOM 159 N THR A 16 4.400 -2.122 -0.383 1.00 0.00 N ATOM 160 CA THR A 16 5.563 -2.461 0.413 1.00 0.00 C ATOM 161 C THR A 16 5.770 -3.966 0.412 1.00 0.00 C ATOM 162 O THR A 16 6.898 -4.456 0.471 1.00 0.00 O ATOM 163 CB THR A 16 5.359 -1.952 1.842 1.00 0.00 C ATOM 164 OG1 THR A 16 6.598 -1.808 2.512 1.00 0.00 O ATOM 165 CG2 THR A 16 4.474 -2.847 2.687 1.00 0.00 C ATOM 0 H THR A 16 3.536 -2.063 0.156 1.00 0.00 H new ATOM 0 HA THR A 16 6.449 -1.991 -0.013 1.00 0.00 H new ATOM 0 HB THR A 16 4.861 -0.989 1.728 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.442 -1.480 3.422 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.375 -2.422 3.686 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.489 -2.924 2.227 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.920 -3.839 2.757 1.00 0.00 H new ATOM 173 N SER A 17 4.661 -4.693 0.357 1.00 0.00 N ATOM 174 CA SER A 17 4.703 -6.149 0.360 1.00 0.00 C ATOM 175 C SER A 17 5.277 -6.706 -0.938 1.00 0.00 C ATOM 176 O SER A 17 5.589 -7.894 -1.025 1.00 0.00 O ATOM 177 CB SER A 17 3.306 -6.712 0.591 1.00 0.00 C ATOM 178 OG SER A 17 2.965 -6.695 1.966 1.00 0.00 O ATOM 0 H SER A 17 3.722 -4.298 0.310 1.00 0.00 H new ATOM 0 HA SER A 17 5.362 -6.456 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.579 -6.129 0.027 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.256 -7.734 0.214 1.00 0.00 H new ATOM 0 HG SER A 17 2.063 -7.060 2.084 1.00 0.00 H new ATOM 184 N GLU A 18 5.419 -5.851 -1.939 1.00 0.00 N ATOM 185 CA GLU A 18 5.962 -6.277 -3.223 1.00 0.00 C ATOM 186 C GLU A 18 7.490 -6.261 -3.190 1.00 0.00 C ATOM 187 O GLU A 18 8.130 -7.287 -3.418 1.00 0.00 O ATOM 188 CB GLU A 18 5.441 -5.388 -4.356 1.00 0.00 C ATOM 189 CG GLU A 18 4.700 -6.156 -5.440 1.00 0.00 C ATOM 190 CD GLU A 18 5.347 -6.011 -6.805 1.00 0.00 C ATOM 191 OE1 GLU A 18 5.220 -4.925 -7.408 1.00 0.00 O ATOM 192 OE2 GLU A 18 5.980 -6.983 -7.268 1.00 0.00 O ATOM 0 H GLU A 18 5.168 -4.864 -1.890 1.00 0.00 H new ATOM 0 HA GLU A 18 5.630 -7.298 -3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.775 -4.633 -3.938 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.280 -4.858 -4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.662 -7.211 -5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.670 -5.803 -5.491 1.00 0.00 H new ATOM 199 N PRO A 19 8.100 -5.095 -2.905 1.00 0.00 N ATOM 200 CA PRO A 19 9.556 -4.955 -2.846 1.00 0.00 C ATOM 201 C PRO A 19 10.175 -5.632 -1.622 1.00 0.00 C ATOM 202 O PRO A 19 11.054 -5.064 -0.974 1.00 0.00 O ATOM 203 CB PRO A 19 9.781 -3.437 -2.769 1.00 0.00 C ATOM 204 CG PRO A 19 8.460 -2.824 -3.081 1.00 0.00 C ATOM 205 CD PRO A 19 7.436 -3.821 -2.632 1.00 0.00 C ATOM 0 HA PRO A 19 10.027 -5.432 -3.706 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.127 -3.141 -1.779 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.541 -3.116 -3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.336 -1.874 -2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.365 -2.618 -4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.194 -3.707 -1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.502 -3.722 -3.186 1.00 0.00 H new ATOM 213 N ALA A 20 9.724 -6.843 -1.310 1.00 0.00 N ATOM 214 CA ALA A 20 10.252 -7.575 -0.164 1.00 0.00 C ATOM 215 C ALA A 20 11.763 -7.709 -0.259 1.00 0.00 C ATOM 216 O ALA A 20 12.466 -7.751 0.752 1.00 0.00 O ATOM 217 CB ALA A 20 9.598 -8.946 -0.063 1.00 0.00 C ATOM 0 H ALA A 20 8.999 -7.336 -1.831 1.00 0.00 H new ATOM 0 HA ALA A 20 10.018 -7.012 0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.003 -9.480 0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.521 -8.827 0.057 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.801 -9.514 -0.971 1.00 0.00 H new ATOM 223 N GLN A 21 12.252 -7.762 -1.486 1.00 0.00 N ATOM 224 CA GLN A 21 13.680 -7.877 -1.746 1.00 0.00 C ATOM 225 C GLN A 21 14.328 -6.498 -1.797 1.00 0.00 C ATOM 226 O GLN A 21 15.469 -6.319 -1.372 1.00 0.00 O ATOM 227 CB GLN A 21 13.923 -8.620 -3.061 1.00 0.00 C ATOM 228 CG GLN A 21 13.249 -9.981 -3.123 1.00 0.00 C ATOM 229 CD GLN A 21 12.589 -10.247 -4.462 1.00 0.00 C ATOM 230 OE1 GLN A 21 11.648 -9.555 -4.851 1.00 0.00 O ATOM 231 NE2 GLN A 21 13.082 -11.252 -5.175 1.00 0.00 N ATOM 0 H GLN A 21 11.676 -7.727 -2.327 1.00 0.00 H new ATOM 0 HA GLN A 21 14.132 -8.444 -0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.563 -8.007 -3.887 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.996 -8.748 -3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.988 -10.757 -2.927 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.500 -10.047 -2.334 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.863 -11.799 -4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.680 -11.477 -6.085 1.00 0.00 H new