USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 SER OG : rot -94:sc= 1.14 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 174:sc= -0.003 (180deg=-0.0955) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.239 5.842 -4.576 1.00 0.00 N ATOM 72 CA GLU A 5 -3.516 6.533 -4.696 1.00 0.00 C ATOM 73 C GLU A 5 -4.639 5.610 -4.217 1.00 0.00 C ATOM 74 O GLU A 5 -5.492 6.027 -3.436 1.00 0.00 O ATOM 75 CB GLU A 5 -3.691 6.958 -6.161 1.00 0.00 C ATOM 76 CG GLU A 5 -5.001 7.700 -6.459 1.00 0.00 C ATOM 77 CD GLU A 5 -6.180 6.753 -6.670 1.00 0.00 C ATOM 78 OE1 GLU A 5 -6.061 5.882 -7.561 1.00 0.00 O ATOM 79 OE2 GLU A 5 -7.182 6.917 -5.942 1.00 0.00 O ATOM 0 HA GLU A 5 -3.548 7.426 -4.072 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.854 7.598 -6.442 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.640 6.070 -6.792 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.226 8.376 -5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.871 8.315 -7.349 1.00 0.00 H new ATOM 86 N SER A 6 -4.631 4.358 -4.688 1.00 0.00 N ATOM 87 CA SER A 6 -5.584 3.323 -4.319 1.00 0.00 C ATOM 88 C SER A 6 -4.897 1.960 -4.380 1.00 0.00 C ATOM 89 O SER A 6 -3.804 1.837 -4.933 1.00 0.00 O ATOM 90 CB SER A 6 -6.791 3.363 -5.265 1.00 0.00 C ATOM 91 OG SER A 6 -6.376 3.189 -6.605 1.00 0.00 O ATOM 0 H SER A 6 -3.934 4.034 -5.359 1.00 0.00 H new ATOM 0 HA SER A 6 -5.939 3.496 -3.303 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.500 2.581 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.311 4.315 -5.160 1.00 0.00 H new ATOM 0 HG SER A 6 -6.242 4.065 -7.022 1.00 0.00 H new ATOM 97 N VAL A 7 -5.559 0.932 -3.839 1.00 0.00 N ATOM 98 CA VAL A 7 -5.108 -0.451 -3.939 1.00 0.00 C ATOM 99 C VAL A 7 -5.041 -0.899 -5.403 1.00 0.00 C ATOM 100 O VAL A 7 -4.151 -1.663 -5.768 1.00 0.00 O ATOM 101 CB VAL A 7 -5.991 -1.382 -3.086 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.904 -1.000 -1.603 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.462 -1.401 -3.526 1.00 0.00 C ATOM 0 H VAL A 7 -6.428 1.042 -3.317 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.097 -0.514 -3.537 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.599 -2.388 -3.237 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.534 -1.669 -1.017 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.871 -1.086 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.244 0.027 -1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.026 -2.077 -2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.878 -0.396 -3.450 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.528 -1.744 -4.559 1.00 0.00 H new ATOM 113 N ALA A 8 -5.961 -0.403 -6.243 1.00 0.00 N ATOM 114 CA ALA A 8 -5.972 -0.662 -7.675 1.00 0.00 C ATOM 115 C ALA A 8 -4.745 -0.037 -8.340 1.00 0.00 C ATOM 116 O ALA A 8 -4.045 -0.710 -9.094 1.00 0.00 O ATOM 117 CB ALA A 8 -7.265 -0.115 -8.285 1.00 0.00 C ATOM 0 H ALA A 8 -6.726 0.197 -5.934 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.932 -1.738 -7.847 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.272 -0.310 -9.357 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.122 -0.605 -7.822 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.323 0.959 -8.111 1.00 0.00 H new ATOM 123 N ALA A 9 -4.481 1.246 -8.057 1.00 0.00 N ATOM 124 CA ALA A 9 -3.330 1.952 -8.602 1.00 0.00 C ATOM 125 C ALA A 9 -2.028 1.245 -8.226 1.00 0.00 C ATOM 126 O ALA A 9 -1.218 0.950 -9.100 1.00 0.00 O ATOM 127 CB ALA A 9 -3.315 3.397 -8.104 1.00 0.00 C ATOM 0 H ALA A 9 -5.063 1.817 -7.444 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.412 1.954 -9.689 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.450 3.915 -8.518 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.227 3.901 -8.423 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.257 3.406 -7.016 1.00 0.00 H new ATOM 133 N LEU A 10 -1.849 0.968 -6.929 1.00 0.00 N ATOM 134 CA LEU A 10 -0.676 0.305 -6.378 1.00 0.00 C ATOM 135 C LEU A 10 -0.511 -1.068 -7.027 1.00 0.00 C ATOM 136 O LEU A 10 0.567 -1.380 -7.524 1.00 0.00 O ATOM 137 CB LEU A 10 -0.822 0.237 -4.848 1.00 0.00 C ATOM 138 CG LEU A 10 0.455 -0.140 -4.074 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.248 0.215 -2.596 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.806 -1.632 -4.161 1.00 0.00 C ATOM 0 H LEU A 10 -2.540 1.209 -6.219 1.00 0.00 H new ATOM 0 HA LEU A 10 0.233 0.864 -6.597 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.169 1.206 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.599 -0.488 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 10 1.277 0.414 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.143 -0.045 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.057 1.284 -2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.603 -0.341 -2.204 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.716 -1.825 -3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.012 -2.223 -3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.963 -1.909 -5.204 1.00 0.00 H new ATOM 152 N ARG A 11 -1.584 -1.867 -7.048 1.00 0.00 N ATOM 153 CA ARG A 11 -1.617 -3.205 -7.620 1.00 0.00 C ATOM 154 C ARG A 11 -1.099 -3.213 -9.062 1.00 0.00 C ATOM 155 O ARG A 11 -0.176 -3.959 -9.381 1.00 0.00 O ATOM 156 CB ARG A 11 -3.051 -3.748 -7.535 1.00 0.00 C ATOM 157 CG ARG A 11 -3.140 -5.195 -8.030 1.00 0.00 C ATOM 158 CD ARG A 11 -4.592 -5.681 -8.009 1.00 0.00 C ATOM 159 NE ARG A 11 -4.701 -7.051 -8.525 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.639 -7.402 -9.821 1.00 0.00 C ATOM 161 NH1 ARG A 11 -4.492 -6.480 -10.782 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.722 -8.696 -10.158 1.00 0.00 N ATOM 0 H ARG A 11 -2.480 -1.584 -6.652 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.953 -3.854 -7.049 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.400 -3.694 -6.504 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.714 -3.119 -8.129 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.742 -5.264 -9.042 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.526 -5.839 -7.401 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.977 -5.642 -6.990 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.210 -5.013 -8.609 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.835 -7.798 -7.844 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.425 -5.493 -10.535 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.447 -6.766 -11.760 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.831 -9.406 -9.434 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.676 -8.971 -11.139 1.00 0.00 H new ATOM 176 N ARG A 12 -1.700 -2.395 -9.933 1.00 0.00 N ATOM 177 CA ARG A 12 -1.354 -2.353 -11.348 1.00 0.00 C ATOM 178 C ARG A 12 0.055 -1.793 -11.561 1.00 0.00 C ATOM 179 O ARG A 12 0.806 -2.330 -12.370 1.00 0.00 O ATOM 180 CB ARG A 12 -2.401 -1.541 -12.123 1.00 0.00 C ATOM 181 CG ARG A 12 -3.804 -2.166 -12.088 1.00 0.00 C ATOM 182 CD ARG A 12 -3.891 -3.480 -12.873 1.00 0.00 C ATOM 183 NE ARG A 12 -5.264 -3.996 -12.872 1.00 0.00 N ATOM 184 CZ ARG A 12 -5.658 -5.120 -13.492 1.00 0.00 C ATOM 185 NH1 ARG A 12 -4.784 -5.865 -14.184 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.939 -5.504 -13.413 1.00 0.00 N ATOM 0 H ARG A 12 -2.441 -1.744 -9.671 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.355 -3.373 -11.733 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.449 -0.534 -11.708 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.080 -1.444 -13.160 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.090 -2.348 -11.052 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.523 -1.456 -12.497 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.559 -3.319 -13.899 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.220 -4.217 -12.432 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.970 -3.463 -12.364 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.806 -5.580 -14.244 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.097 -6.717 -14.650 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.608 -4.944 -12.885 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.246 -6.357 -13.881 1.00 0.00 H new ATOM 200 N CYS A 13 0.418 -0.733 -10.830 1.00 0.00 N ATOM 201 CA CYS A 13 1.746 -0.130 -10.874 1.00 0.00 C ATOM 202 C CYS A 13 2.831 -1.150 -10.512 1.00 0.00 C ATOM 203 O CYS A 13 3.848 -1.243 -11.196 1.00 0.00 O ATOM 204 CB CYS A 13 1.768 1.088 -9.945 1.00 0.00 C ATOM 205 SG CYS A 13 3.374 1.890 -9.703 1.00 0.00 S ATOM 0 H CYS A 13 -0.216 -0.266 -10.182 1.00 0.00 H new ATOM 0 HA CYS A 13 1.965 0.200 -11.890 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.072 1.829 -10.338 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.390 0.781 -8.970 1.00 0.00 H new ATOM 0 HG CYS A 13 3.237 2.902 -8.898 1.00 0.00 H new ATOM 210 N MET A 14 2.603 -1.926 -9.447 1.00 0.00 N ATOM 211 CA MET A 14 3.467 -3.005 -9.015 1.00 0.00 C ATOM 212 C MET A 14 3.560 -4.072 -10.109 1.00 0.00 C ATOM 213 O MET A 14 4.661 -4.471 -10.483 1.00 0.00 O ATOM 214 CB MET A 14 2.914 -3.553 -7.694 1.00 0.00 C ATOM 215 CG MET A 14 3.744 -4.720 -7.170 1.00 0.00 C ATOM 216 SD MET A 14 3.412 -5.188 -5.449 1.00 0.00 S ATOM 217 CE MET A 14 1.622 -5.467 -5.508 1.00 0.00 C ATOM 0 H MET A 14 1.784 -1.808 -8.850 1.00 0.00 H new ATOM 0 HA MET A 14 4.485 -2.654 -8.843 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.897 -2.757 -6.950 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.883 -3.877 -7.838 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.567 -5.587 -7.807 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.800 -4.466 -7.264 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.284 -5.864 -4.551 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.113 -4.524 -5.710 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.391 -6.180 -6.299 1.00 0.00 H new