USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 6 ASN : amide:sc= -1.64! C(o=-1.6!,f=-2!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.939 -14.424 -15.331 1.00 0.00 N ATOM 60 CA GLU A 5 2.928 -13.501 -14.706 1.00 0.00 C ATOM 61 C GLU A 5 3.164 -12.300 -15.623 1.00 0.00 C ATOM 62 O GLU A 5 3.045 -11.162 -15.213 1.00 0.00 O ATOM 63 CB GLU A 5 4.248 -14.244 -14.490 1.00 0.00 C ATOM 64 CG GLU A 5 5.037 -13.565 -13.370 1.00 0.00 C ATOM 65 CD GLU A 5 6.473 -13.319 -13.835 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.641 -12.814 -14.933 1.00 0.00 O ATOM 67 OE2 GLU A 5 7.381 -13.641 -13.086 1.00 0.00 O ATOM 0 HA GLU A 5 2.542 -13.152 -13.748 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.054 -15.285 -14.233 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.831 -14.246 -15.411 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.565 -12.621 -13.098 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.035 -14.191 -12.478 1.00 0.00 H new ATOM 74 N ASN A 6 3.501 -12.541 -16.861 1.00 0.00 N ATOM 75 CA ASN A 6 3.749 -11.411 -17.799 1.00 0.00 C ATOM 76 C ASN A 6 2.442 -10.660 -18.055 1.00 0.00 C ATOM 77 O ASN A 6 2.393 -9.446 -18.009 1.00 0.00 O ATOM 78 CB ASN A 6 4.296 -11.958 -19.121 1.00 0.00 C ATOM 79 CG ASN A 6 3.164 -12.592 -19.935 1.00 0.00 C ATOM 80 OD1 ASN A 6 2.755 -13.703 -19.664 1.00 0.00 O ATOM 81 ND2 ASN A 6 2.639 -11.928 -20.927 1.00 0.00 N ATOM 0 H ASN A 6 3.615 -13.472 -17.263 1.00 0.00 H new ATOM 0 HA ASN A 6 4.476 -10.727 -17.360 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.760 -11.154 -19.693 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.072 -12.698 -18.924 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.885 -12.342 -21.475 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.982 -10.995 -21.155 1.00 0.00 H new ATOM 88 N TYR A 7 1.387 -11.376 -18.329 1.00 0.00 N ATOM 89 CA TYR A 7 0.073 -10.722 -18.594 1.00 0.00 C ATOM 90 C TYR A 7 -0.126 -9.547 -17.631 1.00 0.00 C ATOM 91 O TYR A 7 -0.190 -8.402 -18.035 1.00 0.00 O ATOM 92 CB TYR A 7 -1.050 -11.743 -18.393 1.00 0.00 C ATOM 93 CG TYR A 7 -2.383 -11.035 -18.337 1.00 0.00 C ATOM 94 CD1 TYR A 7 -3.057 -10.718 -19.521 1.00 0.00 C ATOM 95 CD2 TYR A 7 -2.945 -10.696 -17.099 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.293 -10.062 -19.470 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.181 -10.041 -17.048 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.855 -9.723 -18.234 1.00 0.00 C ATOM 99 OH TYR A 7 -6.073 -9.077 -18.185 1.00 0.00 O ATOM 0 H TYR A 7 1.378 -12.395 -18.381 1.00 0.00 H new ATOM 0 HA TYR A 7 0.054 -10.352 -19.619 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.046 -12.466 -19.208 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.886 -12.301 -17.471 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.624 -10.979 -20.475 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.425 -10.940 -16.185 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.813 -9.818 -20.385 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.615 -9.781 -16.094 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.320 -8.916 -17.251 1.00 0.00 H new ATOM 109 N GLU A 8 -0.221 -9.821 -16.361 1.00 0.00 N ATOM 110 CA GLU A 8 -0.414 -8.722 -15.377 1.00 0.00 C ATOM 111 C GLU A 8 0.797 -7.789 -15.414 1.00 0.00 C ATOM 112 O GLU A 8 0.661 -6.581 -15.437 1.00 0.00 O ATOM 113 CB GLU A 8 -0.562 -9.316 -13.975 1.00 0.00 C ATOM 114 CG GLU A 8 -2.047 -9.463 -13.638 1.00 0.00 C ATOM 115 CD GLU A 8 -2.240 -9.351 -12.125 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.397 -8.745 -11.483 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.228 -9.871 -11.634 1.00 0.00 O ATOM 0 H GLU A 8 -0.173 -10.759 -15.962 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.313 -8.159 -15.628 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.069 -10.287 -13.926 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.074 -8.673 -13.243 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.625 -8.691 -14.147 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.418 -10.425 -13.992 1.00 0.00 H new ATOM 124 N LEU A 9 1.983 -8.336 -15.426 1.00 0.00 N ATOM 125 CA LEU A 9 3.198 -7.475 -15.468 1.00 0.00 C ATOM 126 C LEU A 9 2.992 -6.370 -16.505 1.00 0.00 C ATOM 127 O LEU A 9 3.554 -5.297 -16.406 1.00 0.00 O ATOM 128 CB LEU A 9 4.411 -8.321 -15.859 1.00 0.00 C ATOM 129 CG LEU A 9 5.347 -8.464 -14.657 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.500 -9.401 -15.017 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.906 -7.090 -14.281 1.00 0.00 C ATOM 0 H LEU A 9 2.162 -9.340 -15.409 1.00 0.00 H new ATOM 0 HA LEU A 9 3.368 -7.032 -14.487 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.087 -9.305 -16.199 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.939 -7.855 -16.691 1.00 0.00 H new ATOM 0 HG LEU A 9 4.794 -8.876 -13.813 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.167 -9.503 -14.161 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.103 -10.380 -15.286 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.053 -8.989 -15.861 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.573 -7.190 -13.425 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.459 -6.679 -15.125 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.085 -6.421 -14.025 1.00 0.00 H new ATOM 143 N TYR A 10 2.185 -6.625 -17.498 1.00 0.00 N ATOM 144 CA TYR A 10 1.935 -5.594 -18.544 1.00 0.00 C ATOM 145 C TYR A 10 0.964 -4.545 -18.002 1.00 0.00 C ATOM 146 O TYR A 10 1.244 -3.362 -18.007 1.00 0.00 O ATOM 147 CB TYR A 10 1.323 -6.259 -19.778 1.00 0.00 C ATOM 148 CG TYR A 10 1.479 -5.349 -20.971 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.757 -4.953 -21.387 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.348 -4.905 -21.667 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.902 -4.111 -22.496 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.494 -4.063 -22.775 1.00 0.00 C ATOM 153 CZ TYR A 10 1.771 -3.666 -23.191 1.00 0.00 C ATOM 154 OH TYR A 10 1.915 -2.839 -24.285 1.00 0.00 O ATOM 0 H TYR A 10 1.687 -7.505 -17.630 1.00 0.00 H new ATOM 0 HA TYR A 10 2.876 -5.116 -18.815 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.812 -7.214 -19.970 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.268 -6.471 -19.604 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.630 -5.297 -20.852 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.637 -5.212 -21.349 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.887 -3.804 -22.816 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.379 -3.719 -23.310 1.00 0.00 H new ATOM 0 HH TYR A 10 1.032 -2.625 -24.652 1.00 0.00 H new ATOM 164 N GLN A 11 -0.179 -4.968 -17.535 1.00 0.00 N ATOM 165 CA GLN A 11 -1.169 -3.995 -16.994 1.00 0.00 C ATOM 166 C GLN A 11 -0.461 -3.008 -16.065 1.00 0.00 C ATOM 167 O GLN A 11 -0.665 -1.813 -16.142 1.00 0.00 O ATOM 168 CB GLN A 11 -2.250 -4.747 -16.216 1.00 0.00 C ATOM 169 CG GLN A 11 -3.011 -5.673 -17.168 1.00 0.00 C ATOM 170 CD GLN A 11 -4.457 -5.819 -16.691 1.00 0.00 C ATOM 171 OE1 GLN A 11 -4.700 -6.203 -15.564 1.00 0.00 O ATOM 172 NE2 GLN A 11 -5.433 -5.529 -17.506 1.00 0.00 N ATOM 0 H GLN A 11 -0.470 -5.945 -17.505 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.629 -3.449 -17.818 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.798 -5.327 -15.411 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.938 -4.040 -15.752 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.990 -5.269 -18.180 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.529 -6.650 -17.205 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.229 -5.207 -18.452 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.401 -5.624 -17.197 1.00 0.00 H new ATOM 181 N VAL A 12 0.371 -3.495 -15.184 1.00 0.00 N ATOM 182 CA VAL A 12 1.088 -2.577 -14.255 1.00 0.00 C ATOM 183 C VAL A 12 2.138 -1.783 -15.034 1.00 0.00 C ATOM 184 O VAL A 12 2.326 -0.603 -14.814 1.00 0.00 O ATOM 185 CB VAL A 12 1.778 -3.391 -13.159 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.772 -4.366 -13.794 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.527 -2.443 -12.220 1.00 0.00 C ATOM 0 H VAL A 12 0.584 -4.486 -15.068 1.00 0.00 H new ATOM 0 HA VAL A 12 0.373 -1.891 -13.801 1.00 0.00 H new ATOM 0 HB VAL A 12 1.030 -3.950 -12.596 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.263 -4.945 -13.012 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.241 -5.040 -14.466 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.521 -3.808 -14.356 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.020 -3.020 -11.438 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.274 -1.886 -12.785 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.821 -1.747 -11.767 1.00 0.00 H new ATOM 197 N GLU A 13 2.824 -2.422 -15.940 1.00 0.00 N ATOM 198 CA GLU A 13 3.863 -1.705 -16.732 1.00 0.00 C ATOM 199 C GLU A 13 3.263 -0.436 -17.341 1.00 0.00 C ATOM 200 O GLU A 13 3.941 0.557 -17.521 1.00 0.00 O ATOM 201 CB GLU A 13 4.370 -2.617 -17.851 1.00 0.00 C ATOM 202 CG GLU A 13 5.477 -3.524 -17.311 1.00 0.00 C ATOM 203 CD GLU A 13 6.808 -2.770 -17.328 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.801 -1.605 -17.694 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.810 -3.369 -16.975 1.00 0.00 O ATOM 0 H GLU A 13 2.710 -3.410 -16.167 1.00 0.00 H new ATOM 0 HA GLU A 13 4.692 -1.434 -16.078 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.550 -3.220 -18.242 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.748 -2.018 -18.679 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.239 -3.841 -16.295 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.550 -4.427 -17.918 1.00 0.00 H new