USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=4 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 :FLIP amide:sc= -0.296 F(o=-0.87,f=-0.3) 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) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.094 -2.236 4.099 1.00 0.00 N ATOM 70 CA ASP A 11 -4.728 -3.543 3.571 1.00 0.00 C ATOM 71 C ASP A 11 -4.071 -3.417 2.200 1.00 0.00 C ATOM 72 O ASP A 11 -3.572 -4.401 1.653 1.00 0.00 O ATOM 73 CB ASP A 11 -5.957 -4.445 3.467 1.00 0.00 C ATOM 74 CG ASP A 11 -6.165 -5.288 4.709 1.00 0.00 C ATOM 75 OD1 ASP A 11 -5.159 -5.692 5.328 1.00 0.00 O ATOM 76 OD2 ASP A 11 -7.336 -5.543 5.064 1.00 0.00 O ATOM 0 HA ASP A 11 -4.013 -3.989 4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.841 -3.831 3.297 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.852 -5.099 2.601 1.00 0.00 H new ATOM 81 N ILE A 12 -4.072 -2.205 1.642 1.00 0.00 N ATOM 82 CA ILE A 12 -3.470 -1.977 0.333 1.00 0.00 C ATOM 83 C ILE A 12 -1.953 -1.827 0.420 1.00 0.00 C ATOM 84 O ILE A 12 -1.320 -1.302 -0.495 1.00 0.00 O ATOM 85 CB ILE A 12 -4.073 -0.745 -0.373 1.00 0.00 C ATOM 86 CG1 ILE A 12 -3.659 0.553 0.323 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.589 -0.857 -0.424 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.409 1.180 -0.255 1.00 0.00 C ATOM 0 H ILE A 12 -4.479 -1.375 2.073 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.697 -2.862 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.685 -0.717 -1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.478 1.269 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.498 0.352 1.382 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.002 0.019 -0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.869 -1.755 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.984 -0.915 0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.177 2.096 0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.576 0.483 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.572 1.414 -1.307 1.00 0.00 H new ATOM 100 N ASN A 13 -1.372 -2.306 1.516 1.00 0.00 N ATOM 101 CA ASN A 13 0.069 -2.236 1.705 1.00 0.00 C ATOM 102 C ASN A 13 0.784 -3.279 0.884 1.00 0.00 C ATOM 103 O ASN A 13 2.010 -3.296 0.826 1.00 0.00 O ATOM 104 CB ASN A 13 0.431 -2.417 3.168 1.00 0.00 C ATOM 105 CG ASN A 13 -0.287 -3.589 3.812 1.00 0.00 C ATOM 106 OD1 ASN A 13 0.117 -4.801 3.450 1.00 0.00 O flip ATOM 107 ND2 ASN A 13 -1.189 -3.407 4.629 1.00 0.00 N flip ATOM 0 H ASN A 13 -1.878 -2.746 2.285 1.00 0.00 H new ATOM 0 HA ASN A 13 0.388 -1.248 1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.507 -2.564 3.255 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.189 -1.505 3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.468 -2.458 4.878 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.658 -4.205 5.057 1.00 0.00 H new ATOM 138 N TYR A 15 1.411 -3.221 -1.838 1.00 0.00 N ATOM 139 CA TYR A 15 2.234 -2.502 -2.794 1.00 0.00 C ATOM 140 C TYR A 15 3.687 -2.632 -2.355 1.00 0.00 C ATOM 141 O TYR A 15 4.613 -2.619 -3.167 1.00 0.00 O ATOM 142 CB TYR A 15 1.805 -1.031 -2.846 1.00 0.00 C ATOM 143 CG TYR A 15 2.480 -0.149 -1.815 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.376 -0.431 -0.459 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.218 0.963 -2.199 1.00 0.00 C ATOM 146 CE1 TYR A 15 2.988 0.370 0.486 1.00 0.00 C ATOM 147 CE2 TYR A 15 3.833 1.770 -1.259 1.00 0.00 C ATOM 148 CZ TYR A 15 3.715 1.469 0.081 1.00 0.00 C ATOM 149 OH TYR A 15 4.325 2.270 1.019 1.00 0.00 O ATOM 0 HA TYR A 15 2.117 -2.918 -3.795 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.018 -0.637 -3.840 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.726 -0.974 -2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.807 -1.291 -0.138 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.313 1.201 -3.248 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.897 0.136 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.403 2.632 -1.573 1.00 0.00 H new ATOM 0 HH TYR A 15 4.798 3.000 0.568 1.00 0.00 H new ATOM 159 N THR A 16 3.851 -2.785 -1.043 1.00 0.00 N ATOM 160 CA THR A 16 5.150 -2.954 -0.423 1.00 0.00 C ATOM 161 C THR A 16 5.564 -4.415 -0.507 1.00 0.00 C ATOM 162 O THR A 16 6.750 -4.741 -0.566 1.00 0.00 O ATOM 163 CB THR A 16 5.075 -2.503 1.038 1.00 0.00 C ATOM 164 OG1 THR A 16 6.365 -2.220 1.549 1.00 0.00 O ATOM 165 CG2 THR A 16 4.424 -3.518 1.959 1.00 0.00 C ATOM 0 H THR A 16 3.076 -2.794 -0.380 1.00 0.00 H new ATOM 0 HA THR A 16 5.892 -2.348 -0.943 1.00 0.00 H new ATOM 0 HB THR A 16 4.453 -1.608 1.022 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.291 -1.933 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.407 -3.128 2.977 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.404 -3.709 1.627 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.993 -4.447 1.936 1.00 0.00 H new ATOM 173 N SER A 17 4.565 -5.291 -0.509 1.00 0.00 N ATOM 174 CA SER A 17 4.809 -6.727 -0.587 1.00 0.00 C ATOM 175 C SER A 17 5.419 -7.115 -1.930 1.00 0.00 C ATOM 176 O SER A 17 5.940 -8.219 -2.088 1.00 0.00 O ATOM 177 CB SER A 17 3.510 -7.499 -0.361 1.00 0.00 C ATOM 178 OG SER A 17 3.358 -7.856 1.002 1.00 0.00 O ATOM 0 H SER A 17 3.580 -5.032 -0.458 1.00 0.00 H new ATOM 0 HA SER A 17 5.521 -6.986 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.662 -6.891 -0.677 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.506 -8.398 -0.978 1.00 0.00 H new ATOM 0 HG SER A 17 2.518 -8.347 1.120 1.00 0.00 H new ATOM 184 N GLU A 18 5.363 -6.202 -2.890 1.00 0.00 N ATOM 185 CA GLU A 18 5.922 -6.457 -4.212 1.00 0.00 C ATOM 186 C GLU A 18 7.437 -6.256 -4.192 1.00 0.00 C ATOM 187 O GLU A 18 8.191 -7.193 -4.455 1.00 0.00 O ATOM 188 CB GLU A 18 5.271 -5.552 -5.263 1.00 0.00 C ATOM 189 CG GLU A 18 4.489 -6.314 -6.322 1.00 0.00 C ATOM 190 CD GLU A 18 3.076 -6.640 -5.881 1.00 0.00 C ATOM 191 OE1 GLU A 18 2.436 -5.774 -5.250 1.00 0.00 O ATOM 192 OE2 GLU A 18 2.609 -7.763 -6.168 1.00 0.00 O ATOM 0 H GLU A 18 4.938 -5.281 -2.780 1.00 0.00 H new ATOM 0 HA GLU A 18 5.711 -7.492 -4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.602 -4.852 -4.763 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.046 -4.960 -5.751 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.453 -5.723 -7.237 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.014 -7.239 -6.561 1.00 0.00 H new ATOM 199 N PRO A 19 7.911 -5.032 -3.880 1.00 0.00 N ATOM 200 CA PRO A 19 9.344 -4.727 -3.827 1.00 0.00 C ATOM 201 C PRO A 19 10.052 -5.388 -2.644 1.00 0.00 C ATOM 202 O PRO A 19 10.838 -4.744 -1.949 1.00 0.00 O ATOM 203 CB PRO A 19 9.394 -3.199 -3.675 1.00 0.00 C ATOM 204 CG PRO A 19 8.013 -2.727 -3.970 1.00 0.00 C ATOM 205 CD PRO A 19 7.107 -3.849 -3.563 1.00 0.00 C ATOM 0 HA PRO A 19 9.855 -5.102 -4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.700 -2.914 -2.668 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.115 -2.759 -4.364 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.783 -1.817 -3.416 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.896 -2.494 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.853 -3.802 -2.504 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.168 -3.835 -4.117 1.00 0.00 H new ATOM 213 N ALA A 20 9.777 -6.670 -2.416 1.00 0.00 N ATOM 214 CA ALA A 20 10.400 -7.399 -1.315 1.00 0.00 C ATOM 215 C ALA A 20 11.918 -7.391 -1.435 1.00 0.00 C ATOM 216 O ALA A 20 12.632 -7.609 -0.456 1.00 0.00 O ATOM 217 CB ALA A 20 9.878 -8.827 -1.260 1.00 0.00 C ATOM 0 H ALA A 20 9.129 -7.224 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 20 10.135 -6.893 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.353 -9.356 -0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.798 -8.814 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.109 -9.335 -2.196 1.00 0.00 H new ATOM 223 N GLN A 21 12.402 -7.132 -2.640 1.00 0.00 N ATOM 224 CA GLN A 21 13.835 -7.086 -2.900 1.00 0.00 C ATOM 225 C GLN A 21 14.412 -5.719 -2.539 1.00 0.00 C ATOM 226 O GLN A 21 15.620 -5.574 -2.360 1.00 0.00 O ATOM 227 CB GLN A 21 14.118 -7.399 -4.370 1.00 0.00 C ATOM 228 CG GLN A 21 13.588 -8.750 -4.819 1.00 0.00 C ATOM 229 CD GLN A 21 12.623 -8.641 -5.985 1.00 0.00 C ATOM 230 OE1 GLN A 21 13.025 -8.710 -7.148 1.00 0.00 O ATOM 231 NE2 GLN A 21 11.342 -8.468 -5.680 1.00 0.00 N ATOM 0 H GLN A 21 11.821 -6.949 -3.458 1.00 0.00 H new ATOM 0 HA GLN A 21 14.316 -7.839 -2.276 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.674 -6.620 -4.990 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.194 -7.366 -4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.425 -9.388 -5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.087 -9.236 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.053 -8.416 -4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.647 -8.387 -6.423 1.00 0.00 H new