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 180:sc= 0.376 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -172:sc= 0 (180deg=-0.0661) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.566 6.081 -5.063 1.00 0.00 N ATOM 72 CA GLU A 5 -3.868 6.711 -5.214 1.00 0.00 C ATOM 73 C GLU A 5 -4.950 5.776 -4.674 1.00 0.00 C ATOM 74 O GLU A 5 -5.895 6.221 -4.027 1.00 0.00 O ATOM 75 CB GLU A 5 -4.111 7.045 -6.694 1.00 0.00 C ATOM 76 CG GLU A 5 -2.940 7.799 -7.342 1.00 0.00 C ATOM 77 CD GLU A 5 -2.528 9.031 -6.540 1.00 0.00 C ATOM 78 OE1 GLU A 5 -3.270 10.034 -6.618 1.00 0.00 O ATOM 79 OE2 GLU A 5 -1.483 8.946 -5.858 1.00 0.00 O ATOM 0 HA GLU A 5 -3.901 7.640 -4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.289 6.121 -7.244 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.015 7.647 -6.781 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.086 7.128 -7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.220 8.102 -8.351 1.00 0.00 H new ATOM 86 N SER A 6 -4.789 4.475 -4.937 1.00 0.00 N ATOM 87 CA SER A 6 -5.636 3.410 -4.432 1.00 0.00 C ATOM 88 C SER A 6 -4.836 2.114 -4.405 1.00 0.00 C ATOM 89 O SER A 6 -3.782 2.009 -5.032 1.00 0.00 O ATOM 90 CB SER A 6 -6.884 3.264 -5.313 1.00 0.00 C ATOM 91 OG SER A 6 -6.517 2.906 -6.629 1.00 0.00 O ATOM 0 H SER A 6 -4.034 4.131 -5.531 1.00 0.00 H new ATOM 0 HA SER A 6 -5.966 3.647 -3.421 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.546 2.506 -4.894 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.440 4.201 -5.326 1.00 0.00 H new ATOM 0 HG SER A 6 -7.322 2.814 -7.180 1.00 0.00 H new ATOM 97 N VAL A 7 -5.365 1.121 -3.687 1.00 0.00 N ATOM 98 CA VAL A 7 -4.809 -0.219 -3.653 1.00 0.00 C ATOM 99 C VAL A 7 -4.774 -0.811 -5.067 1.00 0.00 C ATOM 100 O VAL A 7 -3.773 -1.405 -5.460 1.00 0.00 O ATOM 101 CB VAL A 7 -5.589 -1.072 -2.638 1.00 0.00 C ATOM 102 CG1 VAL A 7 -7.057 -1.312 -3.021 1.00 0.00 C ATOM 103 CG2 VAL A 7 -4.891 -2.416 -2.425 1.00 0.00 C ATOM 0 H VAL A 7 -6.199 1.233 -3.110 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.774 -0.198 -3.312 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.598 -0.495 -1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.538 -1.921 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.573 -0.355 -3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.103 -1.830 -3.979 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.455 -3.008 -1.704 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.837 -2.952 -3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.883 -2.247 -2.046 1.00 0.00 H new ATOM 113 N ALA A 8 -5.843 -0.605 -5.846 1.00 0.00 N ATOM 114 CA ALA A 8 -5.932 -1.047 -7.229 1.00 0.00 C ATOM 115 C ALA A 8 -4.834 -0.410 -8.084 1.00 0.00 C ATOM 116 O ALA A 8 -4.165 -1.114 -8.837 1.00 0.00 O ATOM 117 CB ALA A 8 -7.320 -0.716 -7.783 1.00 0.00 C ATOM 0 H ALA A 8 -6.679 -0.119 -5.521 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.784 -2.126 -7.264 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.387 -1.047 -8.819 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.079 -1.225 -7.190 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.484 0.361 -7.735 1.00 0.00 H new ATOM 123 N ALA A 9 -4.640 0.911 -7.960 1.00 0.00 N ATOM 124 CA ALA A 9 -3.599 1.631 -8.685 1.00 0.00 C ATOM 125 C ALA A 9 -2.210 1.092 -8.338 1.00 0.00 C ATOM 126 O ALA A 9 -1.400 0.885 -9.237 1.00 0.00 O ATOM 127 CB ALA A 9 -3.691 3.131 -8.398 1.00 0.00 C ATOM 0 H ALA A 9 -5.204 1.505 -7.352 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.756 1.474 -9.752 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.908 3.655 -8.946 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.666 3.503 -8.714 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.565 3.305 -7.329 1.00 0.00 H new ATOM 133 N LEU A 10 -1.943 0.854 -7.047 1.00 0.00 N ATOM 134 CA LEU A 10 -0.684 0.297 -6.569 1.00 0.00 C ATOM 135 C LEU A 10 -0.439 -1.079 -7.200 1.00 0.00 C ATOM 136 O LEU A 10 0.617 -1.291 -7.792 1.00 0.00 O ATOM 137 CB LEU A 10 -0.690 0.292 -5.029 1.00 0.00 C ATOM 138 CG LEU A 10 0.581 -0.204 -4.311 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.585 -1.725 -4.131 1.00 0.00 C ATOM 140 CD2 LEU A 10 1.895 0.254 -4.957 1.00 0.00 C ATOM 0 H LEU A 10 -2.609 1.048 -6.300 1.00 0.00 H new ATOM 0 HA LEU A 10 0.159 0.914 -6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.892 1.308 -4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.525 -0.326 -4.698 1.00 0.00 H new ATOM 0 HG LEU A 10 0.537 0.271 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.499 -2.029 -3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.279 -2.023 -3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.537 -2.207 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.737 -0.140 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.945 -0.115 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.938 1.343 -4.961 1.00 0.00 H new ATOM 152 N ARG A 11 -1.415 -1.993 -7.110 1.00 0.00 N ATOM 153 CA ARG A 11 -1.343 -3.323 -7.715 1.00 0.00 C ATOM 154 C ARG A 11 -1.046 -3.239 -9.215 1.00 0.00 C ATOM 155 O ARG A 11 -0.133 -3.905 -9.700 1.00 0.00 O ATOM 156 CB ARG A 11 -2.646 -4.103 -7.464 1.00 0.00 C ATOM 157 CG ARG A 11 -2.546 -5.061 -6.269 1.00 0.00 C ATOM 158 CD ARG A 11 -2.300 -4.344 -4.938 1.00 0.00 C ATOM 159 NE ARG A 11 -2.127 -5.296 -3.835 1.00 0.00 N ATOM 160 CZ ARG A 11 -3.116 -5.949 -3.202 1.00 0.00 C ATOM 161 NH1 ARG A 11 -4.397 -5.784 -3.562 1.00 0.00 N ATOM 162 NH2 ARG A 11 -2.818 -6.780 -2.195 1.00 0.00 N ATOM 0 H ARG A 11 -2.286 -1.824 -6.608 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.520 -3.859 -7.243 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.459 -3.397 -7.291 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.902 -4.671 -8.358 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.467 -5.639 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.737 -5.770 -6.447 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.412 -3.717 -5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.138 -3.682 -4.720 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.173 -5.478 -3.522 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.634 -5.154 -4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.134 -6.288 -3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.847 -6.913 -1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.563 -7.280 -1.709 1.00 0.00 H new ATOM 176 N ARG A 12 -1.813 -2.424 -9.947 1.00 0.00 N ATOM 177 CA ARG A 12 -1.641 -2.246 -11.383 1.00 0.00 C ATOM 178 C ARG A 12 -0.206 -1.798 -11.675 1.00 0.00 C ATOM 179 O ARG A 12 0.498 -2.434 -12.454 1.00 0.00 O ATOM 180 CB ARG A 12 -2.676 -1.231 -11.902 1.00 0.00 C ATOM 181 CG ARG A 12 -3.079 -1.431 -13.371 1.00 0.00 C ATOM 182 CD ARG A 12 -1.927 -1.454 -14.386 1.00 0.00 C ATOM 183 NE ARG A 12 -0.962 -0.361 -14.204 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.177 0.940 -14.456 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.359 1.372 -14.916 1.00 0.00 N ATOM 186 NH2 ARG A 12 -0.187 1.818 -14.247 1.00 0.00 N ATOM 0 H ARG A 12 -2.573 -1.869 -9.553 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.808 -3.189 -11.903 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.570 -1.292 -11.281 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.273 -0.225 -11.782 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.628 -2.369 -13.452 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.768 -0.634 -13.650 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.403 -2.407 -14.308 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.340 -1.399 -15.393 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.039 -0.615 -13.852 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.116 0.708 -15.081 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.502 2.365 -15.101 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.716 1.495 -13.901 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.337 2.809 -14.434 1.00 0.00 H new ATOM 200 N CYS A 13 0.214 -0.701 -11.039 1.00 0.00 N ATOM 201 CA CYS A 13 1.495 -0.045 -11.247 1.00 0.00 C ATOM 202 C CYS A 13 2.674 -0.985 -10.992 1.00 0.00 C ATOM 203 O CYS A 13 3.551 -1.096 -11.847 1.00 0.00 O ATOM 204 CB CYS A 13 1.543 1.206 -10.367 1.00 0.00 C ATOM 205 SG CYS A 13 3.099 2.133 -10.342 1.00 0.00 S ATOM 0 H CYS A 13 -0.358 -0.231 -10.337 1.00 0.00 H new ATOM 0 HA CYS A 13 1.588 0.248 -12.293 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.752 1.881 -10.694 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.308 0.910 -9.344 1.00 0.00 H new ATOM 0 HG CYS A 13 2.979 3.161 -9.556 1.00 0.00 H new ATOM 210 N MET A 14 2.706 -1.659 -9.834 1.00 0.00 N ATOM 211 CA MET A 14 3.801 -2.565 -9.504 1.00 0.00 C ATOM 212 C MET A 14 3.864 -3.736 -10.490 1.00 0.00 C ATOM 213 O MET A 14 4.956 -4.135 -10.888 1.00 0.00 O ATOM 214 CB MET A 14 3.750 -3.013 -8.034 1.00 0.00 C ATOM 215 CG MET A 14 2.644 -4.028 -7.730 1.00 0.00 C ATOM 216 SD MET A 14 2.425 -4.458 -5.982 1.00 0.00 S ATOM 217 CE MET A 14 4.009 -5.265 -5.636 1.00 0.00 C ATOM 0 H MET A 14 1.985 -1.590 -9.115 1.00 0.00 H new ATOM 0 HA MET A 14 4.737 -2.017 -9.613 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.712 -3.448 -7.764 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.608 -2.136 -7.402 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.701 -3.633 -8.108 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.853 -4.942 -8.286 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.980 -5.714 -4.643 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.192 -6.041 -6.380 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.810 -4.527 -5.677 1.00 0.00 H new