USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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 180:sc= 0.33 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.202 5.761 -4.571 1.00 0.00 N ATOM 72 CA GLU A 5 -3.432 6.529 -4.700 1.00 0.00 C ATOM 73 C GLU A 5 -4.609 5.663 -4.247 1.00 0.00 C ATOM 74 O GLU A 5 -5.453 6.113 -3.475 1.00 0.00 O ATOM 75 CB GLU A 5 -3.577 6.954 -6.165 1.00 0.00 C ATOM 76 CG GLU A 5 -4.823 7.810 -6.421 1.00 0.00 C ATOM 77 CD GLU A 5 -4.943 8.241 -7.883 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.022 7.927 -8.669 1.00 0.00 O ATOM 79 OE2 GLU A 5 -5.965 8.893 -8.188 1.00 0.00 O ATOM 0 HA GLU A 5 -3.411 7.422 -4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.691 7.514 -6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.619 6.064 -6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.712 7.247 -6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.789 8.695 -5.786 1.00 0.00 H new ATOM 86 N SER A 6 -4.651 4.418 -4.735 1.00 0.00 N ATOM 87 CA SER A 6 -5.633 3.407 -4.377 1.00 0.00 C ATOM 88 C SER A 6 -4.958 2.038 -4.419 1.00 0.00 C ATOM 89 O SER A 6 -3.875 1.901 -4.988 1.00 0.00 O ATOM 90 CB SER A 6 -6.811 3.461 -5.358 1.00 0.00 C ATOM 91 OG SER A 6 -6.373 3.175 -6.671 1.00 0.00 O ATOM 0 H SER A 6 -3.971 4.081 -5.417 1.00 0.00 H new ATOM 0 HA SER A 6 -6.017 3.590 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.575 2.744 -5.058 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.272 4.448 -5.329 1.00 0.00 H new ATOM 0 HG SER A 6 -7.136 3.211 -7.285 1.00 0.00 H new ATOM 97 N VAL A 7 -5.610 1.022 -3.843 1.00 0.00 N ATOM 98 CA VAL A 7 -5.135 -0.355 -3.907 1.00 0.00 C ATOM 99 C VAL A 7 -5.030 -0.819 -5.364 1.00 0.00 C ATOM 100 O VAL A 7 -4.059 -1.478 -5.726 1.00 0.00 O ATOM 101 CB VAL A 7 -6.012 -1.290 -3.052 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.952 -0.879 -1.575 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.477 -1.351 -3.508 1.00 0.00 C ATOM 0 H VAL A 7 -6.479 1.136 -3.322 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.133 -0.397 -3.480 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.598 -2.290 -3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.577 -1.550 -0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.922 -0.938 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.314 0.143 -1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.032 -2.029 -2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.917 -0.355 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.524 -1.713 -4.535 1.00 0.00 H new ATOM 113 N ALA A 8 -6.004 -0.440 -6.201 1.00 0.00 N ATOM 114 CA ALA A 8 -6.018 -0.751 -7.623 1.00 0.00 C ATOM 115 C ALA A 8 -4.797 -0.150 -8.321 1.00 0.00 C ATOM 116 O ALA A 8 -4.082 -0.862 -9.023 1.00 0.00 O ATOM 117 CB ALA A 8 -7.318 -0.239 -8.247 1.00 0.00 C ATOM 0 H ALA A 8 -6.814 0.100 -5.897 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.970 -1.832 -7.752 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.327 -0.472 -9.312 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.168 -0.720 -7.763 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.386 0.840 -8.112 1.00 0.00 H new ATOM 123 N ALA A 9 -4.554 1.152 -8.117 1.00 0.00 N ATOM 124 CA ALA A 9 -3.422 1.852 -8.709 1.00 0.00 C ATOM 125 C ALA A 9 -2.090 1.249 -8.254 1.00 0.00 C ATOM 126 O ALA A 9 -1.189 1.083 -9.072 1.00 0.00 O ATOM 127 CB ALA A 9 -3.493 3.342 -8.372 1.00 0.00 C ATOM 0 H ALA A 9 -5.144 1.745 -7.533 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.476 1.735 -9.791 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.643 3.857 -8.819 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.419 3.761 -8.767 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.468 3.472 -7.290 1.00 0.00 H new ATOM 133 N LEU A 10 -1.971 0.915 -6.963 1.00 0.00 N ATOM 134 CA LEU A 10 -0.769 0.334 -6.379 1.00 0.00 C ATOM 135 C LEU A 10 -0.481 -1.014 -7.042 1.00 0.00 C ATOM 136 O LEU A 10 0.590 -1.191 -7.619 1.00 0.00 O ATOM 137 CB LEU A 10 -0.949 0.234 -4.854 1.00 0.00 C ATOM 138 CG LEU A 10 0.344 0.040 -4.046 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.004 0.126 -2.555 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.049 -1.295 -4.311 1.00 0.00 C ATOM 0 H LEU A 10 -2.724 1.046 -6.288 1.00 0.00 H new ATOM 0 HA LEU A 10 0.101 0.966 -6.560 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.443 1.140 -4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.620 -0.598 -4.639 1.00 0.00 H new ATOM 0 HG LEU A 10 1.036 0.823 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.900 -0.009 -1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.438 1.102 -2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.723 -0.654 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.952 -1.356 -3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.381 -2.117 -4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.315 -1.363 -5.366 1.00 0.00 H new ATOM 152 N ARG A 11 -1.452 -1.938 -6.989 1.00 0.00 N ATOM 153 CA ARG A 11 -1.396 -3.251 -7.624 1.00 0.00 C ATOM 154 C ARG A 11 -0.942 -3.128 -9.079 1.00 0.00 C ATOM 155 O ARG A 11 0.110 -3.647 -9.445 1.00 0.00 O ATOM 156 CB ARG A 11 -2.767 -3.932 -7.530 1.00 0.00 C ATOM 157 CG ARG A 11 -3.013 -4.475 -6.115 1.00 0.00 C ATOM 158 CD ARG A 11 -4.468 -4.916 -5.939 1.00 0.00 C ATOM 159 NE ARG A 11 -4.829 -5.975 -6.889 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.059 -6.497 -7.019 1.00 0.00 C ATOM 161 NH1 ARG A 11 -7.070 -6.071 -6.249 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.277 -7.455 -7.930 1.00 0.00 N ATOM 0 H ARG A 11 -2.324 -1.781 -6.485 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.665 -3.867 -7.101 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.550 -3.220 -7.792 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.823 -4.747 -8.252 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.349 -5.318 -5.925 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.771 -3.707 -5.380 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.620 -5.273 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.128 -4.060 -6.079 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.093 -6.340 -7.493 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.910 -5.342 -5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.000 -6.476 -6.358 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.511 -7.783 -8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.209 -7.857 -8.035 1.00 0.00 H new ATOM 176 N ARG A 12 -1.732 -2.412 -9.886 1.00 0.00 N ATOM 177 CA ARG A 12 -1.463 -2.124 -11.288 1.00 0.00 C ATOM 178 C ARG A 12 -0.018 -1.664 -11.503 1.00 0.00 C ATOM 179 O ARG A 12 0.674 -2.189 -12.373 1.00 0.00 O ATOM 180 CB ARG A 12 -2.463 -1.065 -11.755 1.00 0.00 C ATOM 181 CG ARG A 12 -2.279 -0.699 -13.231 1.00 0.00 C ATOM 182 CD ARG A 12 -3.456 0.164 -13.686 1.00 0.00 C ATOM 183 NE ARG A 12 -3.535 1.410 -12.911 1.00 0.00 N ATOM 184 CZ ARG A 12 -4.603 2.223 -12.859 1.00 0.00 C ATOM 185 NH1 ARG A 12 -5.705 1.959 -13.575 1.00 0.00 N ATOM 186 NH2 ARG A 12 -4.566 3.312 -12.080 1.00 0.00 N ATOM 0 H ARG A 12 -2.609 -2.004 -9.562 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.583 -3.032 -11.879 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.477 -1.433 -11.598 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.351 -0.169 -11.145 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.342 -0.160 -13.370 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.220 -1.603 -13.837 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.350 0.398 -14.745 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.385 -0.396 -13.575 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.714 1.679 -12.369 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.741 1.131 -14.170 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.508 2.586 -13.525 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.731 3.519 -11.532 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.373 3.934 -12.035 1.00 0.00 H new ATOM 200 N CYS A 13 0.426 -0.684 -10.709 1.00 0.00 N ATOM 201 CA CYS A 13 1.737 -0.067 -10.831 1.00 0.00 C ATOM 202 C CYS A 13 2.867 -1.067 -10.576 1.00 0.00 C ATOM 203 O CYS A 13 3.667 -1.304 -11.479 1.00 0.00 O ATOM 204 CB CYS A 13 1.805 1.156 -9.911 1.00 0.00 C ATOM 205 SG CYS A 13 3.421 1.956 -9.742 1.00 0.00 S ATOM 0 H CYS A 13 -0.133 -0.294 -9.950 1.00 0.00 H new ATOM 0 HA CYS A 13 1.880 0.270 -11.858 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.095 1.897 -10.277 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.469 0.855 -8.919 1.00 0.00 H new ATOM 0 HG CYS A 13 3.320 2.972 -8.937 1.00 0.00 H new ATOM 210 N MET A 14 2.966 -1.631 -9.363 1.00 0.00 N ATOM 211 CA MET A 14 4.141 -2.419 -8.997 1.00 0.00 C ATOM 212 C MET A 14 4.183 -3.779 -9.700 1.00 0.00 C ATOM 213 O MET A 14 5.271 -4.274 -9.989 1.00 0.00 O ATOM 214 CB MET A 14 4.360 -2.476 -7.475 1.00 0.00 C ATOM 215 CG MET A 14 3.815 -3.699 -6.731 1.00 0.00 C ATOM 216 SD MET A 14 2.025 -3.916 -6.764 1.00 0.00 S ATOM 217 CE MET A 14 1.822 -4.964 -5.301 1.00 0.00 C ATOM 0 H MET A 14 2.257 -1.556 -8.633 1.00 0.00 H new ATOM 0 HA MET A 14 5.012 -1.889 -9.381 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.432 -2.417 -7.286 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.909 -1.586 -7.036 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.276 -4.591 -7.154 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.134 -3.638 -5.691 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.766 -5.200 -5.166 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.386 -5.887 -5.434 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.191 -4.437 -4.422 1.00 0.00 H new