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= 0.042 X(o=0.042,f=0) 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= -0.6 X(o=-0.6,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.923 -14.379 -15.790 1.00 0.00 N ATOM 60 CA GLU A 5 2.991 -13.507 -15.226 1.00 0.00 C ATOM 61 C GLU A 5 3.126 -12.244 -16.079 1.00 0.00 C ATOM 62 O GLU A 5 2.798 -11.156 -15.651 1.00 0.00 O ATOM 63 CB GLU A 5 4.321 -14.265 -15.224 1.00 0.00 C ATOM 64 CG GLU A 5 4.622 -14.762 -13.808 1.00 0.00 C ATOM 65 CD GLU A 5 6.093 -15.174 -13.714 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.463 -16.132 -14.372 1.00 0.00 O ATOM 67 OE2 GLU A 5 6.824 -14.525 -12.984 1.00 0.00 O ATOM 0 HA GLU A 5 2.729 -13.229 -14.205 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.273 -15.107 -15.914 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.124 -13.614 -15.571 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.406 -13.978 -13.082 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.980 -15.608 -13.564 1.00 0.00 H new ATOM 74 N ASN A 6 3.611 -12.380 -17.284 1.00 0.00 N ATOM 75 CA ASN A 6 3.770 -11.190 -18.166 1.00 0.00 C ATOM 76 C ASN A 6 2.416 -10.498 -18.347 1.00 0.00 C ATOM 77 O ASN A 6 2.343 -9.329 -18.670 1.00 0.00 O ATOM 78 CB ASN A 6 4.297 -11.638 -19.531 1.00 0.00 C ATOM 79 CG ASN A 6 5.023 -10.474 -20.208 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.229 -10.495 -20.351 1.00 0.00 O ATOM 81 ND2 ASN A 6 4.334 -9.451 -20.637 1.00 0.00 N ATOM 0 H ASN A 6 3.904 -13.266 -17.695 1.00 0.00 H new ATOM 0 HA ASN A 6 4.474 -10.493 -17.711 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.976 -12.482 -19.411 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.472 -11.979 -20.157 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.809 -8.671 -21.092 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.321 -9.432 -20.518 1.00 0.00 H new ATOM 88 N TYR A 7 1.343 -11.211 -18.143 1.00 0.00 N ATOM 89 CA TYR A 7 -0.006 -10.597 -18.308 1.00 0.00 C ATOM 90 C TYR A 7 -0.190 -9.471 -17.286 1.00 0.00 C ATOM 91 O TYR A 7 -0.181 -8.305 -17.625 1.00 0.00 O ATOM 92 CB TYR A 7 -1.078 -11.667 -18.091 1.00 0.00 C ATOM 93 CG TYR A 7 -2.433 -11.013 -17.952 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.762 -9.906 -18.744 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.360 -11.512 -17.029 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.018 -9.301 -18.615 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.616 -10.906 -16.899 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.945 -9.801 -17.693 1.00 0.00 C ATOM 99 OH TYR A 7 -6.183 -9.204 -17.564 1.00 0.00 O ATOM 0 H TYR A 7 1.341 -12.193 -17.869 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.098 -10.186 -19.313 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.085 -12.364 -18.929 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.850 -12.247 -17.197 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.047 -9.519 -19.455 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.106 -12.365 -16.417 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.272 -8.448 -19.227 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.330 -11.291 -16.186 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.704 -9.676 -16.881 1.00 0.00 H new ATOM 109 N GLU A 8 -0.364 -9.812 -16.039 1.00 0.00 N ATOM 110 CA GLU A 8 -0.557 -8.763 -14.998 1.00 0.00 C ATOM 111 C GLU A 8 0.630 -7.795 -15.005 1.00 0.00 C ATOM 112 O GLU A 8 0.470 -6.600 -15.149 1.00 0.00 O ATOM 113 CB GLU A 8 -0.661 -9.423 -13.622 1.00 0.00 C ATOM 114 CG GLU A 8 -2.131 -9.503 -13.204 1.00 0.00 C ATOM 115 CD GLU A 8 -2.219 -9.664 -11.686 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.599 -10.579 -11.169 1.00 0.00 O ATOM 117 OE2 GLU A 8 -2.906 -8.870 -11.063 1.00 0.00 O ATOM 0 H GLU A 8 -0.381 -10.772 -15.696 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.473 -8.212 -15.213 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.226 -10.422 -13.652 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.094 -8.850 -12.888 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.659 -8.602 -13.516 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.616 -10.344 -13.699 1.00 0.00 H new ATOM 124 N LEU A 9 1.821 -8.304 -14.843 1.00 0.00 N ATOM 125 CA LEU A 9 3.017 -7.414 -14.829 1.00 0.00 C ATOM 126 C LEU A 9 2.989 -6.480 -16.042 1.00 0.00 C ATOM 127 O LEU A 9 3.560 -5.407 -16.019 1.00 0.00 O ATOM 128 CB LEU A 9 4.285 -8.269 -14.870 1.00 0.00 C ATOM 129 CG LEU A 9 4.973 -8.221 -13.504 1.00 0.00 C ATOM 130 CD1 LEU A 9 4.903 -9.603 -12.848 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.438 -7.817 -13.682 1.00 0.00 C ATOM 0 H LEU A 9 2.018 -9.297 -14.720 1.00 0.00 H new ATOM 0 HA LEU A 9 3.008 -6.814 -13.919 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.035 -9.298 -15.128 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.960 -7.902 -15.643 1.00 0.00 H new ATOM 0 HG LEU A 9 4.469 -7.491 -12.871 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.393 -9.569 -11.875 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.860 -9.892 -12.719 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.406 -10.333 -13.482 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.927 -7.783 -12.708 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.942 -8.546 -14.316 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.490 -6.833 -14.149 1.00 0.00 H new ATOM 143 N TYR A 10 2.335 -6.872 -17.100 1.00 0.00 N ATOM 144 CA TYR A 10 2.283 -5.997 -18.307 1.00 0.00 C ATOM 145 C TYR A 10 1.259 -4.880 -18.087 1.00 0.00 C ATOM 146 O TYR A 10 1.501 -3.734 -18.407 1.00 0.00 O ATOM 147 CB TYR A 10 1.879 -6.826 -19.527 1.00 0.00 C ATOM 148 CG TYR A 10 1.698 -5.914 -20.718 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.813 -5.492 -21.453 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.416 -5.488 -21.085 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.645 -4.646 -22.556 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.249 -4.641 -22.188 1.00 0.00 C ATOM 153 CZ TYR A 10 1.363 -4.220 -22.924 1.00 0.00 C ATOM 154 OH TYR A 10 1.198 -3.386 -24.011 1.00 0.00 O ATOM 0 H TYR A 10 1.835 -7.757 -17.182 1.00 0.00 H new ATOM 0 HA TYR A 10 3.267 -5.560 -18.477 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.643 -7.574 -19.741 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.953 -7.365 -19.324 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.802 -5.819 -21.169 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.444 -5.812 -20.518 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.505 -4.322 -23.123 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.740 -4.312 -22.471 1.00 0.00 H new ATOM 0 HH TYR A 10 0.246 -3.187 -24.129 1.00 0.00 H new ATOM 164 N GLN A 11 0.118 -5.205 -17.543 1.00 0.00 N ATOM 165 CA GLN A 11 -0.916 -4.158 -17.306 1.00 0.00 C ATOM 166 C GLN A 11 -0.326 -3.048 -16.431 1.00 0.00 C ATOM 167 O GLN A 11 -0.428 -1.879 -16.743 1.00 0.00 O ATOM 168 CB GLN A 11 -2.119 -4.781 -16.595 1.00 0.00 C ATOM 169 CG GLN A 11 -2.931 -5.611 -17.591 1.00 0.00 C ATOM 170 CD GLN A 11 -4.309 -4.976 -17.784 1.00 0.00 C ATOM 171 OE1 GLN A 11 -4.820 -4.929 -18.884 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.937 -4.482 -16.752 1.00 0.00 N ATOM 0 H GLN A 11 -0.142 -6.148 -17.253 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.235 -3.739 -18.261 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.782 -5.411 -15.772 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.744 -3.999 -16.163 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.408 -5.666 -18.546 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.038 -6.633 -17.227 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.508 -4.521 -15.827 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.857 -4.057 -16.870 1.00 0.00 H new ATOM 181 N VAL A 12 0.287 -3.407 -15.337 1.00 0.00 N ATOM 182 CA VAL A 12 0.881 -2.374 -14.443 1.00 0.00 C ATOM 183 C VAL A 12 2.009 -1.646 -15.176 1.00 0.00 C ATOM 184 O VAL A 12 2.262 -0.480 -14.948 1.00 0.00 O ATOM 185 CB VAL A 12 1.444 -3.048 -13.190 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.560 -4.014 -13.590 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.009 -1.980 -12.250 1.00 0.00 C ATOM 0 H VAL A 12 0.402 -4.371 -15.024 1.00 0.00 H new ATOM 0 HA VAL A 12 0.111 -1.657 -14.159 1.00 0.00 H new ATOM 0 HB VAL A 12 0.651 -3.598 -12.684 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.962 -4.495 -12.698 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.161 -4.773 -14.263 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.354 -3.464 -14.095 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.411 -2.458 -11.356 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.803 -1.432 -12.757 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.216 -1.289 -11.966 1.00 0.00 H new ATOM 197 N GLU A 13 2.694 -2.326 -16.055 1.00 0.00 N ATOM 198 CA GLU A 13 3.809 -1.673 -16.798 1.00 0.00 C ATOM 199 C GLU A 13 3.259 -0.516 -17.636 1.00 0.00 C ATOM 200 O GLU A 13 3.968 0.413 -17.967 1.00 0.00 O ATOM 201 CB GLU A 13 4.476 -2.696 -17.720 1.00 0.00 C ATOM 202 CG GLU A 13 5.503 -3.508 -16.927 1.00 0.00 C ATOM 203 CD GLU A 13 6.889 -3.327 -17.546 1.00 0.00 C ATOM 204 OE1 GLU A 13 7.069 -2.364 -18.274 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.746 -4.153 -17.283 1.00 0.00 O ATOM 0 H GLU A 13 2.530 -3.305 -16.290 1.00 0.00 H new ATOM 0 HA GLU A 13 4.541 -1.290 -16.087 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.725 -3.360 -18.148 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.963 -2.188 -18.552 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.513 -3.183 -15.887 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.228 -4.563 -16.929 1.00 0.00 H new