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= -0.242 K(o=-0.24,f=-2.6!) 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 -41:sc= 0.0289 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -4.974 -2.941 4.088 1.00 0.00 N ATOM 70 CA ASP A 11 -4.175 -3.892 3.345 1.00 0.00 C ATOM 71 C ASP A 11 -3.726 -3.281 2.023 1.00 0.00 C ATOM 72 O ASP A 11 -3.007 -3.917 1.254 1.00 0.00 O ATOM 73 CB ASP A 11 -4.959 -5.180 3.087 1.00 0.00 C ATOM 74 CG ASP A 11 -4.429 -6.348 3.895 1.00 0.00 C ATOM 75 OD1 ASP A 11 -3.916 -6.116 5.010 1.00 0.00 O ATOM 76 OD2 ASP A 11 -4.526 -7.496 3.412 1.00 0.00 O ATOM 0 HA ASP A 11 -3.297 -4.138 3.941 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.009 -5.019 3.331 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.913 -5.424 2.026 1.00 0.00 H new ATOM 81 N ILE A 12 -4.148 -2.039 1.755 1.00 0.00 N ATOM 82 CA ILE A 12 -3.759 -1.380 0.510 1.00 0.00 C ATOM 83 C ILE A 12 -2.300 -0.938 0.544 1.00 0.00 C ATOM 84 O ILE A 12 -1.780 -0.422 -0.441 1.00 0.00 O ATOM 85 CB ILE A 12 -4.648 -0.167 0.172 1.00 0.00 C ATOM 86 CG1 ILE A 12 -4.493 0.931 1.224 1.00 0.00 C ATOM 87 CG2 ILE A 12 -6.101 -0.596 0.043 1.00 0.00 C ATOM 88 CD1 ILE A 12 -3.747 2.148 0.722 1.00 0.00 C ATOM 0 H ILE A 12 -4.744 -1.484 2.369 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.895 -2.127 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.325 0.241 -0.786 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.482 1.237 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.968 0.524 2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.717 0.271 -0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.193 -1.336 -0.752 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.437 -1.031 0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.675 2.886 1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.746 1.856 0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.283 2.580 -0.123 1.00 0.00 H new ATOM 100 N ASN A 13 -1.634 -1.164 1.673 1.00 0.00 N ATOM 101 CA ASN A 13 -0.229 -0.805 1.815 1.00 0.00 C ATOM 102 C ASN A 13 0.664 -1.801 1.101 1.00 0.00 C ATOM 103 O ASN A 13 1.849 -1.906 1.406 1.00 0.00 O ATOM 104 CB ASN A 13 0.150 -0.729 3.293 1.00 0.00 C ATOM 105 CG ASN A 13 1.036 0.460 3.604 1.00 0.00 C ATOM 106 OD1 ASN A 13 1.132 1.400 2.816 1.00 0.00 O ATOM 107 ND2 ASN A 13 1.691 0.424 4.759 1.00 0.00 N ATOM 0 H ASN A 13 -2.046 -1.594 2.501 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.083 0.173 1.357 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.757 -0.670 3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.664 -1.646 3.581 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.303 1.196 5.022 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.582 -0.376 5.383 1.00 0.00 H new ATOM 138 N TYR A 15 2.075 -1.517 -1.353 1.00 0.00 N ATOM 139 CA TYR A 15 3.191 -0.812 -1.967 1.00 0.00 C ATOM 140 C TYR A 15 4.462 -1.341 -1.322 1.00 0.00 C ATOM 141 O TYR A 15 5.503 -1.488 -1.960 1.00 0.00 O ATOM 142 CB TYR A 15 3.083 0.698 -1.738 1.00 0.00 C ATOM 143 CG TYR A 15 1.763 1.306 -2.162 1.00 0.00 C ATOM 144 CD1 TYR A 15 0.592 1.055 -1.452 1.00 0.00 C ATOM 145 CD2 TYR A 15 1.692 2.146 -3.266 1.00 0.00 C ATOM 146 CE1 TYR A 15 -0.608 1.626 -1.836 1.00 0.00 C ATOM 147 CE2 TYR A 15 0.497 2.720 -3.652 1.00 0.00 C ATOM 148 CZ TYR A 15 -0.649 2.458 -2.934 1.00 0.00 C ATOM 149 OH TYR A 15 -1.842 3.029 -3.316 1.00 0.00 O ATOM 0 HA TYR A 15 3.192 -0.979 -3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.240 0.904 -0.679 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.888 1.193 -2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.621 0.406 -0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.588 2.354 -3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.509 1.421 -1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.461 3.371 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.698 3.589 -4.107 1.00 0.00 H new ATOM 159 N THR A 16 4.320 -1.655 -0.037 1.00 0.00 N ATOM 160 CA THR A 16 5.385 -2.213 0.769 1.00 0.00 C ATOM 161 C THR A 16 5.380 -3.731 0.645 1.00 0.00 C ATOM 162 O THR A 16 6.427 -4.378 0.676 1.00 0.00 O ATOM 163 CB THR A 16 5.175 -1.802 2.227 1.00 0.00 C ATOM 164 OG1 THR A 16 6.385 -1.881 2.958 1.00 0.00 O ATOM 165 CG2 THR A 16 4.139 -2.641 2.950 1.00 0.00 C ATOM 0 H THR A 16 3.447 -1.524 0.474 1.00 0.00 H new ATOM 0 HA THR A 16 6.348 -1.837 0.423 1.00 0.00 H new ATOM 0 HB THR A 16 4.814 -0.775 2.181 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.224 -1.612 3.887 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.043 -2.293 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.178 -2.548 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.451 -3.685 2.948 1.00 0.00 H new ATOM 173 N SER A 17 4.177 -4.294 0.518 1.00 0.00 N ATOM 174 CA SER A 17 4.022 -5.741 0.402 1.00 0.00 C ATOM 175 C SER A 17 4.460 -6.251 -0.968 1.00 0.00 C ATOM 176 O SER A 17 4.542 -7.458 -1.189 1.00 0.00 O ATOM 177 CB SER A 17 2.573 -6.149 0.673 1.00 0.00 C ATOM 178 OG SER A 17 2.490 -7.508 1.064 1.00 0.00 O ATOM 0 H SER A 17 3.301 -3.771 0.493 1.00 0.00 H new ATOM 0 HA SER A 17 4.669 -6.197 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.154 -5.516 1.455 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.973 -5.988 -0.223 1.00 0.00 H new ATOM 0 HG SER A 17 3.099 -8.044 0.515 1.00 0.00 H new ATOM 184 N GLU A 18 4.751 -5.334 -1.882 1.00 0.00 N ATOM 185 CA GLU A 18 5.191 -5.712 -3.218 1.00 0.00 C ATOM 186 C GLU A 18 6.694 -5.982 -3.219 1.00 0.00 C ATOM 187 O GLU A 18 7.134 -7.071 -3.586 1.00 0.00 O ATOM 188 CB GLU A 18 4.839 -4.623 -4.236 1.00 0.00 C ATOM 189 CG GLU A 18 3.980 -5.119 -5.388 1.00 0.00 C ATOM 190 CD GLU A 18 2.496 -5.030 -5.089 1.00 0.00 C ATOM 191 OE1 GLU A 18 1.899 -3.969 -5.366 1.00 0.00 O ATOM 192 OE2 GLU A 18 1.932 -6.020 -4.579 1.00 0.00 O ATOM 0 H GLU A 18 4.691 -4.328 -1.724 1.00 0.00 H new ATOM 0 HA GLU A 18 4.671 -6.625 -3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.315 -3.816 -3.725 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.761 -4.201 -4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.203 -4.534 -6.281 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.240 -6.154 -5.611 1.00 0.00 H new ATOM 199 N PRO A 19 7.506 -4.991 -2.805 1.00 0.00 N ATOM 200 CA PRO A 19 8.966 -5.121 -2.755 1.00 0.00 C ATOM 201 C PRO A 19 9.448 -6.101 -1.682 1.00 0.00 C ATOM 202 O PRO A 19 10.427 -5.830 -0.986 1.00 0.00 O ATOM 203 CB PRO A 19 9.450 -3.704 -2.412 1.00 0.00 C ATOM 204 CG PRO A 19 8.281 -2.821 -2.670 1.00 0.00 C ATOM 205 CD PRO A 19 7.079 -3.660 -2.367 1.00 0.00 C ATOM 0 HA PRO A 19 9.352 -5.513 -3.696 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.772 -3.638 -1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.303 -3.419 -3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.311 -1.934 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.269 -2.476 -3.704 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.828 -3.642 -1.306 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.197 -3.317 -2.909 1.00 0.00 H new ATOM 213 N ALA A 20 8.768 -7.237 -1.549 1.00 0.00 N ATOM 214 CA ALA A 20 9.149 -8.239 -0.559 1.00 0.00 C ATOM 215 C ALA A 20 10.600 -8.661 -0.738 1.00 0.00 C ATOM 216 O ALA A 20 11.262 -9.084 0.211 1.00 0.00 O ATOM 217 CB ALA A 20 8.227 -9.445 -0.643 1.00 0.00 C ATOM 0 H ALA A 20 7.954 -7.485 -2.112 1.00 0.00 H new ATOM 0 HA ALA A 20 9.049 -7.793 0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.525 -10.183 0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.200 -9.132 -0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.294 -9.886 -1.638 1.00 0.00 H new ATOM 223 N GLN A 21 11.086 -8.530 -1.960 1.00 0.00 N ATOM 224 CA GLN A 21 12.463 -8.881 -2.285 1.00 0.00 C ATOM 225 C GLN A 21 13.390 -7.698 -2.031 1.00 0.00 C ATOM 226 O GLN A 21 14.558 -7.874 -1.683 1.00 0.00 O ATOM 227 CB GLN A 21 12.568 -9.327 -3.745 1.00 0.00 C ATOM 228 CG GLN A 21 11.708 -10.536 -4.076 1.00 0.00 C ATOM 229 CD GLN A 21 12.219 -11.302 -5.280 1.00 0.00 C ATOM 230 OE1 GLN A 21 12.765 -12.397 -5.148 1.00 0.00 O ATOM 231 NE2 GLN A 21 12.043 -10.728 -6.464 1.00 0.00 N ATOM 0 H GLN A 21 10.545 -8.181 -2.751 1.00 0.00 H new ATOM 0 HA GLN A 21 12.768 -9.707 -1.642 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.279 -8.498 -4.391 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.609 -9.559 -3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 21 11.676 -11.202 -3.213 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.685 -10.209 -4.265 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.585 -9.819 -6.527 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.366 -11.196 -7.311 1.00 0.00 H new