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 : amide:sc= -0.0493 X(o=-0.049,f=-0.072) USER MOD Single : A 8 TYR OH : rot -149:sc= 1.1 USER MOD Single : A 11 MET CE :methyl -168:sc= 0 (180deg=-0.0957) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.308 -10.539 -12.568 1.00 0.00 N ATOM 51 CA LEU A 4 3.062 -9.836 -12.643 1.00 0.00 C ATOM 52 C LEU A 4 2.071 -10.587 -11.739 1.00 0.00 C ATOM 53 O LEU A 4 2.139 -11.802 -11.565 1.00 0.00 O ATOM 54 CB LEU A 4 2.746 -9.680 -14.163 1.00 0.00 C ATOM 55 CG LEU A 4 1.361 -9.989 -14.735 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.267 -9.166 -14.096 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.329 -9.571 -16.197 1.00 0.00 C ATOM 0 HA LEU A 4 3.036 -8.817 -12.256 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.973 -8.647 -14.428 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.456 -10.310 -14.699 1.00 0.00 H new ATOM 0 HG LEU A 4 1.194 -11.052 -14.564 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.693 -9.428 -14.541 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.238 -9.368 -13.025 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.466 -8.107 -14.260 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.346 -9.787 -16.616 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.530 -8.502 -16.274 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.088 -10.124 -16.750 1.00 0.00 H new ATOM 69 N GLN A 5 1.121 -9.835 -11.120 1.00 0.00 N ATOM 70 CA GLN A 5 0.077 -10.274 -10.207 1.00 0.00 C ATOM 71 C GLN A 5 -1.197 -10.898 -10.824 1.00 0.00 C ATOM 72 O GLN A 5 -1.309 -12.119 -10.877 1.00 0.00 O ATOM 73 CB GLN A 5 -0.236 -9.132 -9.166 1.00 0.00 C ATOM 74 CG GLN A 5 0.383 -7.718 -9.439 1.00 0.00 C ATOM 75 CD GLN A 5 1.860 -7.605 -9.014 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.241 -7.919 -7.893 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.754 -7.131 -9.908 1.00 0.00 N ATOM 0 H GLN A 5 1.079 -8.827 -11.272 1.00 0.00 H new ATOM 0 HA GLN A 5 0.500 -11.140 -9.698 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.318 -9.020 -9.104 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.106 -9.466 -8.186 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.300 -7.492 -10.502 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.199 -6.966 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.448 -6.867 -10.844 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.736 -7.037 -9.647 1.00 0.00 H new ATOM 86 N ASP A 6 -2.200 -10.110 -11.294 1.00 0.00 N ATOM 87 CA ASP A 6 -3.427 -10.668 -11.876 1.00 0.00 C ATOM 88 C ASP A 6 -3.886 -9.917 -13.115 1.00 0.00 C ATOM 89 O ASP A 6 -3.714 -10.391 -14.235 1.00 0.00 O ATOM 90 CB ASP A 6 -4.575 -10.849 -10.812 1.00 0.00 C ATOM 91 CG ASP A 6 -4.813 -9.651 -9.892 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.431 -8.504 -10.257 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.409 -9.886 -8.810 1.00 0.00 O ATOM 0 H ASP A 6 -2.173 -9.091 -11.277 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.169 -11.671 -12.215 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.503 -11.071 -11.339 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.342 -11.718 -10.196 1.00 0.00 H new ATOM 98 N ASP A 7 -4.487 -8.715 -12.947 1.00 0.00 N ATOM 99 CA ASP A 7 -4.996 -7.848 -14.018 1.00 0.00 C ATOM 100 C ASP A 7 -3.937 -6.810 -14.391 1.00 0.00 C ATOM 101 O ASP A 7 -3.937 -5.675 -13.916 1.00 0.00 O ATOM 102 CB ASP A 7 -6.354 -7.199 -13.583 1.00 0.00 C ATOM 103 CG ASP A 7 -7.496 -7.867 -14.321 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.459 -7.829 -15.578 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.410 -8.413 -13.649 1.00 0.00 O ATOM 0 H ASP A 7 -4.633 -8.313 -12.021 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.198 -8.438 -14.912 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.491 -7.306 -12.507 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.344 -6.131 -13.799 1.00 0.00 H new ATOM 110 N TYR A 8 -3.002 -7.232 -15.274 1.00 0.00 N ATOM 111 CA TYR A 8 -1.887 -6.465 -15.790 1.00 0.00 C ATOM 112 C TYR A 8 -1.323 -7.327 -16.905 1.00 0.00 C ATOM 113 O TYR A 8 -1.738 -8.476 -17.076 1.00 0.00 O ATOM 114 CB TYR A 8 -1.000 -5.927 -14.599 1.00 0.00 C ATOM 115 CG TYR A 8 0.403 -5.504 -14.876 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.711 -4.615 -15.865 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.424 -6.016 -14.128 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.006 -4.262 -16.091 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.720 -5.669 -14.343 1.00 0.00 C ATOM 120 CZ TYR A 8 3.034 -4.776 -15.338 1.00 0.00 C ATOM 121 OH TYR A 8 4.370 -4.391 -15.579 1.00 0.00 O ATOM 0 H TYR A 8 -3.024 -8.177 -15.657 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.094 -5.506 -16.266 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.520 -5.075 -14.160 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.965 -6.706 -13.837 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.076 -4.190 -16.471 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.194 -6.719 -13.341 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.231 -3.561 -16.881 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.502 -6.095 -13.732 1.00 0.00 H new ATOM 0 HH TYR A 8 4.969 -5.135 -15.360 1.00 0.00 H new ATOM 131 N GLU A 9 -0.371 -6.749 -17.666 1.00 0.00 N ATOM 132 CA GLU A 9 0.350 -7.300 -18.790 1.00 0.00 C ATOM 133 C GLU A 9 1.491 -6.323 -18.983 1.00 0.00 C ATOM 134 O GLU A 9 1.246 -5.153 -19.277 1.00 0.00 O ATOM 135 CB GLU A 9 -0.534 -7.411 -20.072 1.00 0.00 C ATOM 136 CG GLU A 9 0.106 -8.145 -21.281 1.00 0.00 C ATOM 137 CD GLU A 9 -0.798 -8.103 -22.513 1.00 0.00 C ATOM 138 OE1 GLU A 9 -1.925 -8.669 -22.468 1.00 0.00 O ATOM 139 OE2 GLU A 9 -0.348 -7.508 -23.529 1.00 0.00 O ATOM 0 H GLU A 9 -0.073 -5.792 -17.475 1.00 0.00 H new ATOM 0 HA GLU A 9 0.684 -8.322 -18.608 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.458 -7.925 -19.808 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.809 -6.405 -20.388 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.066 -7.686 -21.518 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.306 -9.182 -21.012 1.00 0.00 H new ATOM 146 N ASP A 10 2.775 -6.753 -18.808 1.00 0.00 N ATOM 147 CA ASP A 10 4.036 -5.997 -18.922 1.00 0.00 C ATOM 148 C ASP A 10 4.385 -5.338 -20.275 1.00 0.00 C ATOM 149 O ASP A 10 5.462 -5.506 -20.845 1.00 0.00 O ATOM 150 CB ASP A 10 5.206 -6.920 -18.449 1.00 0.00 C ATOM 151 CG ASP A 10 5.116 -7.122 -16.954 1.00 0.00 C ATOM 152 OD1 ASP A 10 4.351 -8.010 -16.505 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.764 -6.325 -16.221 1.00 0.00 O ATOM 0 H ASP A 10 2.958 -7.726 -18.562 1.00 0.00 H new ATOM 0 HA ASP A 10 3.883 -5.127 -18.284 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.154 -7.881 -18.960 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.165 -6.472 -18.709 1.00 0.00 H new ATOM 158 N MET A 11 3.418 -4.549 -20.799 1.00 0.00 N ATOM 159 CA MET A 11 3.431 -3.786 -22.041 1.00 0.00 C ATOM 160 C MET A 11 2.922 -2.385 -21.703 1.00 0.00 C ATOM 161 O MET A 11 2.525 -1.604 -22.569 1.00 0.00 O ATOM 162 CB MET A 11 2.537 -4.447 -23.143 1.00 0.00 C ATOM 163 CG MET A 11 3.117 -5.765 -23.700 1.00 0.00 C ATOM 164 SD MET A 11 3.197 -5.857 -25.518 1.00 0.00 S ATOM 165 CE MET A 11 2.458 -7.512 -25.643 1.00 0.00 C ATOM 0 H MET A 11 2.533 -4.428 -20.307 1.00 0.00 H new ATOM 0 HA MET A 11 4.441 -3.754 -22.449 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.548 -4.641 -22.728 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.406 -3.742 -23.964 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.121 -5.902 -23.299 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.512 -6.595 -23.335 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.589 -7.893 -26.656 1.00 0.00 H new ATOM 0 HE2 MET A 11 2.947 -8.183 -24.937 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.394 -7.454 -25.411 1.00 0.00 H new