USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 5 GLN :FLIP amide:sc= -0.235 F(o=-0.74,f=-0.23) USER MOD Single : A 8 TYR OH : rot -64:sc= 1.2 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.079 -9.616 -12.944 1.00 0.00 N ATOM 51 CA LEU A 4 2.661 -9.845 -12.870 1.00 0.00 C ATOM 52 C LEU A 4 2.185 -10.661 -11.667 1.00 0.00 C ATOM 53 O LEU A 4 2.846 -11.560 -11.149 1.00 0.00 O ATOM 54 CB LEU A 4 2.222 -10.591 -14.186 1.00 0.00 C ATOM 55 CG LEU A 4 1.316 -9.799 -15.138 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.141 -9.127 -14.461 1.00 0.00 C ATOM 57 CD2 LEU A 4 2.027 -8.734 -15.969 1.00 0.00 C ATOM 0 HA LEU A 4 2.202 -8.863 -12.754 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.120 -10.884 -14.730 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.706 -11.509 -13.905 1.00 0.00 H new ATOM 0 HG LEU A 4 0.962 -10.590 -15.800 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.448 -8.589 -15.204 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.482 -9.881 -13.981 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.506 -8.426 -13.710 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.304 -8.229 -16.610 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.494 -8.006 -15.305 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.792 -9.205 -16.586 1.00 0.00 H new ATOM 69 N GLN A 5 0.960 -10.299 -11.221 1.00 0.00 N ATOM 70 CA GLN A 5 0.179 -10.808 -10.145 1.00 0.00 C ATOM 71 C GLN A 5 -1.207 -11.165 -10.701 1.00 0.00 C ATOM 72 O GLN A 5 -1.504 -12.334 -10.937 1.00 0.00 O ATOM 73 CB GLN A 5 0.120 -9.732 -9.025 1.00 0.00 C ATOM 74 CG GLN A 5 0.730 -8.317 -9.281 1.00 0.00 C ATOM 75 CD GLN A 5 -0.263 -7.371 -9.933 1.00 0.00 C ATOM 76 OE1 GLN A 5 -0.257 -7.222 -11.268 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 -1.069 -6.747 -9.264 1.00 0.00 N flip ATOM 0 H GLN A 5 0.461 -9.543 -11.690 1.00 0.00 H new ATOM 0 HA GLN A 5 0.611 -11.708 -9.707 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.929 -9.592 -8.762 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.616 -10.147 -8.148 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.066 -7.892 -8.335 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.609 -8.413 -9.918 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.081 -6.854 -8.250 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.731 -6.118 -9.719 1.00 0.00 H new ATOM 86 N ASP A 6 -2.096 -10.152 -10.913 1.00 0.00 N ATOM 87 CA ASP A 6 -3.459 -10.305 -11.427 1.00 0.00 C ATOM 88 C ASP A 6 -3.681 -9.655 -12.816 1.00 0.00 C ATOM 89 O ASP A 6 -3.004 -9.989 -13.784 1.00 0.00 O ATOM 90 CB ASP A 6 -4.457 -9.779 -10.348 1.00 0.00 C ATOM 91 CG ASP A 6 -4.306 -10.575 -9.053 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.962 -11.645 -8.942 1.00 0.00 O ATOM 93 OD2 ASP A 6 -3.539 -10.125 -8.158 1.00 0.00 O ATOM 0 H ASP A 6 -1.859 -9.179 -10.719 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.641 -11.365 -11.606 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.272 -8.722 -10.157 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.479 -9.862 -10.717 1.00 0.00 H new ATOM 98 N ASP A 7 -4.648 -8.706 -12.969 1.00 0.00 N ATOM 99 CA ASP A 7 -5.046 -7.966 -14.180 1.00 0.00 C ATOM 100 C ASP A 7 -4.061 -6.900 -14.718 1.00 0.00 C ATOM 101 O ASP A 7 -4.262 -5.691 -14.608 1.00 0.00 O ATOM 102 CB ASP A 7 -6.482 -7.366 -13.957 1.00 0.00 C ATOM 103 CG ASP A 7 -6.672 -6.795 -12.550 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.581 -7.592 -11.576 1.00 0.00 O ATOM 105 OD2 ASP A 7 -6.928 -5.573 -12.431 1.00 0.00 O ATOM 0 H ASP A 7 -5.214 -8.421 -12.169 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.037 -8.705 -14.981 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.661 -6.580 -14.691 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.227 -8.142 -14.133 1.00 0.00 H new ATOM 110 N TYR A 8 -2.943 -7.361 -15.324 1.00 0.00 N ATOM 111 CA TYR A 8 -1.892 -6.533 -15.888 1.00 0.00 C ATOM 112 C TYR A 8 -1.197 -7.343 -16.985 1.00 0.00 C ATOM 113 O TYR A 8 -1.459 -8.534 -17.175 1.00 0.00 O ATOM 114 CB TYR A 8 -1.130 -5.842 -14.689 1.00 0.00 C ATOM 115 CG TYR A 8 0.264 -5.359 -14.937 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.534 -4.400 -15.874 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.312 -5.902 -14.245 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.827 -4.007 -16.099 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.593 -5.520 -14.464 1.00 0.00 C ATOM 120 CZ TYR A 8 2.883 -4.557 -15.399 1.00 0.00 C ATOM 121 OH TYR A 8 4.231 -4.176 -15.606 1.00 0.00 O ATOM 0 H TYR A 8 -2.757 -8.358 -15.429 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.175 -5.651 -16.462 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.726 -4.991 -14.359 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.097 -6.549 -13.860 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.272 -3.953 -16.437 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.112 -6.659 -13.501 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.025 -3.249 -16.842 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.392 -5.976 -13.899 1.00 0.00 H new ATOM 0 HH TYR A 8 4.504 -4.419 -16.515 1.00 0.00 H new ATOM 131 N GLU A 9 -0.292 -6.671 -17.724 1.00 0.00 N ATOM 132 CA GLU A 9 0.512 -7.176 -18.819 1.00 0.00 C ATOM 133 C GLU A 9 1.715 -6.269 -18.837 1.00 0.00 C ATOM 134 O GLU A 9 2.623 -6.441 -18.029 1.00 0.00 O ATOM 135 CB GLU A 9 -0.276 -7.248 -20.160 1.00 0.00 C ATOM 136 CG GLU A 9 0.514 -7.826 -21.364 1.00 0.00 C ATOM 137 CD GLU A 9 -0.369 -7.954 -22.591 1.00 0.00 C ATOM 138 OE1 GLU A 9 -1.317 -7.138 -22.748 1.00 0.00 O ATOM 139 OE2 GLU A 9 -0.093 -8.875 -23.396 1.00 0.00 O ATOM 0 H GLU A 9 -0.101 -5.685 -17.544 1.00 0.00 H new ATOM 0 HA GLU A 9 0.813 -8.215 -18.684 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.167 -7.856 -20.006 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.615 -6.245 -20.417 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.362 -7.180 -21.589 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.919 -8.803 -21.101 1.00 0.00 H new ATOM 146 N ASP A 10 1.720 -5.285 -19.753 1.00 0.00 N ATOM 147 CA ASP A 10 2.787 -4.306 -19.915 1.00 0.00 C ATOM 148 C ASP A 10 2.449 -3.275 -20.981 1.00 0.00 C ATOM 149 O ASP A 10 2.857 -3.350 -22.139 1.00 0.00 O ATOM 150 CB ASP A 10 4.241 -4.889 -20.099 1.00 0.00 C ATOM 151 CG ASP A 10 5.123 -4.587 -18.885 1.00 0.00 C ATOM 152 OD1 ASP A 10 4.742 -3.759 -18.006 1.00 0.00 O ATOM 153 OD2 ASP A 10 6.224 -5.189 -18.838 1.00 0.00 O ATOM 0 H ASP A 10 0.956 -5.153 -20.416 1.00 0.00 H new ATOM 0 HA ASP A 10 2.832 -3.807 -18.947 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.186 -5.967 -20.251 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.694 -4.464 -20.994 1.00 0.00 H new ATOM 158 N MET A 11 1.665 -2.258 -20.565 1.00 0.00 N ATOM 159 CA MET A 11 1.204 -1.141 -21.381 1.00 0.00 C ATOM 160 C MET A 11 1.067 0.057 -20.448 1.00 0.00 C ATOM 161 O MET A 11 0.337 1.014 -20.700 1.00 0.00 O ATOM 162 CB MET A 11 -0.119 -1.453 -22.150 1.00 0.00 C ATOM 163 CG MET A 11 -1.260 -2.085 -21.318 1.00 0.00 C ATOM 164 SD MET A 11 -2.922 -1.696 -21.958 1.00 0.00 S ATOM 165 CE MET A 11 -3.679 -1.331 -20.346 1.00 0.00 C ATOM 0 H MET A 11 1.327 -2.201 -19.604 1.00 0.00 H new ATOM 0 HA MET A 11 1.926 -0.932 -22.171 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.488 -0.525 -22.588 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.115 -2.124 -22.976 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.130 -3.167 -21.299 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.185 -1.737 -20.288 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.725 -1.060 -20.488 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.616 -2.211 -19.707 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.151 -0.502 -19.875 1.00 0.00 H new