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= -0.363 K(o=-0.36,f=-2.8) 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 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.186 -3.529 3.496 1.00 0.00 N ATOM 70 CA ASP A 11 -4.651 -4.471 2.528 1.00 0.00 C ATOM 71 C ASP A 11 -3.689 -3.780 1.565 1.00 0.00 C ATOM 72 O ASP A 11 -3.241 -4.384 0.589 1.00 0.00 O ATOM 73 CB ASP A 11 -5.787 -5.130 1.744 1.00 0.00 C ATOM 74 CG ASP A 11 -6.483 -6.218 2.539 1.00 0.00 C ATOM 75 OD1 ASP A 11 -5.852 -7.267 2.786 1.00 0.00 O ATOM 76 OD2 ASP A 11 -7.657 -6.020 2.915 1.00 0.00 O ATOM 0 HA ASP A 11 -4.101 -5.238 3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.515 -4.371 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.390 -5.555 0.822 1.00 0.00 H new ATOM 81 N ILE A 12 -3.370 -2.512 1.833 1.00 0.00 N ATOM 82 CA ILE A 12 -2.458 -1.767 0.965 1.00 0.00 C ATOM 83 C ILE A 12 -1.001 -2.004 1.342 1.00 0.00 C ATOM 84 O ILE A 12 -0.090 -1.738 0.560 1.00 0.00 O ATOM 85 CB ILE A 12 -2.766 -0.249 0.974 1.00 0.00 C ATOM 86 CG1 ILE A 12 -2.265 0.406 -0.321 1.00 0.00 C ATOM 87 CG2 ILE A 12 -2.165 0.438 2.199 1.00 0.00 C ATOM 88 CD1 ILE A 12 -0.760 0.579 -0.389 1.00 0.00 C ATOM 0 H ILE A 12 -3.724 -1.986 2.632 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.618 -2.143 -0.045 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.848 -0.127 1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.589 -0.198 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.737 1.383 -0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.401 1.502 2.172 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.581 -0.003 3.105 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.083 0.306 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.490 1.048 -1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.429 1.209 0.436 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.278 -0.396 -0.317 1.00 0.00 H new ATOM 100 N ASN A 13 -0.790 -2.510 2.540 1.00 0.00 N ATOM 101 CA ASN A 13 0.553 -2.782 3.024 1.00 0.00 C ATOM 102 C ASN A 13 1.219 -3.903 2.258 1.00 0.00 C ATOM 103 O ASN A 13 2.426 -4.099 2.365 1.00 0.00 O ATOM 104 CB ASN A 13 0.516 -3.098 4.507 1.00 0.00 C ATOM 105 CG ASN A 13 -0.135 -4.435 4.809 1.00 0.00 C ATOM 106 OD1 ASN A 13 -0.781 -5.032 3.948 1.00 0.00 O ATOM 107 ND2 ASN A 13 0.032 -4.913 6.037 1.00 0.00 N ATOM 0 H ASN A 13 -1.532 -2.743 3.200 1.00 0.00 H new ATOM 0 HA ASN A 13 1.151 -1.885 2.861 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.533 -3.098 4.899 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.027 -2.309 5.028 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.383 -5.808 6.297 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.575 -4.385 6.720 1.00 0.00 H new ATOM 138 N TYR A 15 2.098 -3.824 -0.429 1.00 0.00 N ATOM 139 CA TYR A 15 3.098 -3.165 -1.249 1.00 0.00 C ATOM 140 C TYR A 15 4.478 -3.543 -0.722 1.00 0.00 C ATOM 141 O TYR A 15 5.461 -3.592 -1.460 1.00 0.00 O ATOM 142 CB TYR A 15 2.884 -1.646 -1.196 1.00 0.00 C ATOM 143 CG TYR A 15 3.636 -0.948 -0.080 1.00 0.00 C ATOM 144 CD1 TYR A 15 3.426 -1.299 1.247 1.00 0.00 C ATOM 145 CD2 TYR A 15 4.551 0.059 -0.357 1.00 0.00 C ATOM 146 CE1 TYR A 15 4.107 -0.664 2.269 1.00 0.00 C ATOM 147 CE2 TYR A 15 5.238 0.698 0.659 1.00 0.00 C ATOM 148 CZ TYR A 15 5.011 0.332 1.970 1.00 0.00 C ATOM 149 OH TYR A 15 5.691 0.967 2.985 1.00 0.00 O ATOM 0 HA TYR A 15 3.014 -3.481 -2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.189 -1.214 -2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.819 -1.445 -1.082 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.719 -2.080 1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.729 0.348 -1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.931 -0.947 3.296 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.948 1.479 0.428 1.00 0.00 H new ATOM 0 HH TYR A 15 6.290 1.643 2.605 1.00 0.00 H new ATOM 159 N THR A 16 4.511 -3.830 0.575 1.00 0.00 N ATOM 160 CA THR A 16 5.722 -4.236 1.259 1.00 0.00 C ATOM 161 C THR A 16 5.894 -5.744 1.145 1.00 0.00 C ATOM 162 O THR A 16 7.012 -6.255 1.066 1.00 0.00 O ATOM 163 CB THR A 16 5.635 -3.821 2.730 1.00 0.00 C ATOM 164 OG1 THR A 16 6.922 -3.767 3.318 1.00 0.00 O ATOM 165 CG2 THR A 16 4.778 -4.745 3.574 1.00 0.00 C ATOM 0 H THR A 16 3.691 -3.786 1.180 1.00 0.00 H new ATOM 0 HA THR A 16 6.584 -3.750 0.801 1.00 0.00 H new ATOM 0 HB THR A 16 5.167 -2.837 2.717 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.842 -3.498 4.257 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.763 -4.388 4.604 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.762 -4.759 3.180 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.192 -5.753 3.545 1.00 0.00 H new ATOM 173 N SER A 17 4.765 -6.448 1.144 1.00 0.00 N ATOM 174 CA SER A 17 4.765 -7.904 1.046 1.00 0.00 C ATOM 175 C SER A 17 5.603 -8.387 -0.134 1.00 0.00 C ATOM 176 O SER A 17 6.806 -8.610 -0.004 1.00 0.00 O ATOM 177 CB SER A 17 3.331 -8.430 0.940 1.00 0.00 C ATOM 178 OG SER A 17 2.815 -8.770 2.214 1.00 0.00 O ATOM 0 H SER A 17 3.836 -6.032 1.210 1.00 0.00 H new ATOM 0 HA SER A 17 5.219 -8.300 1.955 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.697 -7.674 0.478 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.309 -9.305 0.290 1.00 0.00 H new ATOM 0 HG SER A 17 1.898 -9.101 2.118 1.00 0.00 H new ATOM 184 N GLU A 18 4.959 -8.551 -1.278 1.00 0.00 N ATOM 185 CA GLU A 18 5.641 -9.016 -2.481 1.00 0.00 C ATOM 186 C GLU A 18 6.841 -8.129 -2.811 1.00 0.00 C ATOM 187 O GLU A 18 7.964 -8.620 -2.930 1.00 0.00 O ATOM 188 CB GLU A 18 4.670 -9.062 -3.665 1.00 0.00 C ATOM 189 CG GLU A 18 4.385 -10.471 -4.161 1.00 0.00 C ATOM 190 CD GLU A 18 5.566 -11.083 -4.888 1.00 0.00 C ATOM 191 OE1 GLU A 18 6.460 -10.323 -5.316 1.00 0.00 O ATOM 192 OE2 GLU A 18 5.598 -12.324 -5.028 1.00 0.00 O ATOM 0 H GLU A 18 3.963 -8.369 -1.402 1.00 0.00 H new ATOM 0 HA GLU A 18 6.008 -10.025 -2.290 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.731 -8.591 -3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.081 -8.473 -4.485 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.117 -11.103 -3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.523 -10.450 -4.828 1.00 0.00 H new ATOM 199 N PRO A 19 6.626 -6.810 -2.972 1.00 0.00 N ATOM 200 CA PRO A 19 7.696 -5.866 -3.298 1.00 0.00 C ATOM 201 C PRO A 19 8.617 -5.565 -2.115 1.00 0.00 C ATOM 202 O PRO A 19 9.071 -4.434 -1.950 1.00 0.00 O ATOM 203 CB PRO A 19 6.950 -4.589 -3.718 1.00 0.00 C ATOM 204 CG PRO A 19 5.513 -4.976 -3.814 1.00 0.00 C ATOM 205 CD PRO A 19 5.336 -6.130 -2.874 1.00 0.00 C ATOM 0 HA PRO A 19 8.350 -6.274 -4.069 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.093 -3.793 -2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.320 -4.215 -4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.865 -4.144 -3.538 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.252 -5.259 -4.834 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.127 -5.798 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.511 -6.777 -3.174 1.00 0.00 H new ATOM 213 N ALA A 20 8.897 -6.576 -1.298 1.00 0.00 N ATOM 214 CA ALA A 20 9.769 -6.399 -0.142 1.00 0.00 C ATOM 215 C ALA A 20 11.166 -5.962 -0.566 1.00 0.00 C ATOM 216 O ALA A 20 11.926 -5.411 0.229 1.00 0.00 O ATOM 217 CB ALA A 20 9.836 -7.682 0.673 1.00 0.00 C ATOM 0 H ALA A 20 8.534 -7.522 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 20 9.347 -5.610 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.490 -7.534 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.837 -7.946 1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.229 -8.487 0.052 1.00 0.00 H new ATOM 223 N GLN A 21 11.491 -6.209 -1.827 1.00 0.00 N ATOM 224 CA GLN A 21 12.792 -5.842 -2.372 1.00 0.00 C ATOM 225 C GLN A 21 12.785 -4.407 -2.900 1.00 0.00 C ATOM 226 O GLN A 21 13.823 -3.886 -3.308 1.00 0.00 O ATOM 227 CB GLN A 21 13.187 -6.805 -3.491 1.00 0.00 C ATOM 228 CG GLN A 21 12.242 -6.778 -4.681 1.00 0.00 C ATOM 229 CD GLN A 21 12.820 -6.034 -5.868 1.00 0.00 C ATOM 230 OE1 GLN A 21 12.184 -5.137 -6.423 1.00 0.00 O ATOM 231 NE2 GLN A 21 14.033 -6.402 -6.266 1.00 0.00 N ATOM 0 H GLN A 21 10.869 -6.664 -2.495 1.00 0.00 H new ATOM 0 HA GLN A 21 13.523 -5.907 -1.566 1.00 0.00 H new ATOM 0 HB2 GLN A 21 14.193 -6.560 -3.831 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.224 -7.818 -3.090 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.007 -7.800 -4.977 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.304 -6.309 -4.385 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.525 -7.150 -5.778 1.00 0.00 H new ATOM 0 HE22 GLN A 21 14.472 -5.936 -7.060 1.00 0.00 H new