USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.839 6.699 -1.568 1.00 0.00 N ATOM 9 CA CYS A 2 -1.972 5.225 -1.748 1.00 0.00 C ATOM 10 C CYS A 2 -1.949 4.521 -0.388 1.00 0.00 C ATOM 11 O CYS A 2 -2.669 3.571 -0.158 1.00 0.00 O ATOM 12 CB CYS A 2 -0.755 4.820 -2.579 1.00 0.00 C ATOM 13 SG CYS A 2 -1.266 3.684 -3.893 1.00 0.00 S ATOM 0 HA CYS A 2 -2.909 4.950 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.287 5.704 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.010 4.343 -1.942 1.00 0.00 H new ATOM 18 N CYS A 3 -1.125 4.979 0.513 1.00 0.00 N ATOM 19 CA CYS A 3 -1.055 4.333 1.857 1.00 0.00 C ATOM 20 C CYS A 3 -2.461 4.105 2.410 1.00 0.00 C ATOM 21 O CYS A 3 -2.784 3.040 2.897 1.00 0.00 O ATOM 22 CB CYS A 3 -0.293 5.322 2.738 1.00 0.00 C ATOM 23 SG CYS A 3 1.361 4.674 3.080 1.00 0.00 S ATOM 0 H CYS A 3 -0.497 5.772 0.379 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.565 3.360 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.221 6.289 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.832 5.484 3.671 1.00 0.00 H new ATOM 0 HG CYS A 3 2.011 5.516 3.828 1.00 0.00 H new ATOM 28 N SER A 4 -3.298 5.099 2.340 1.00 0.00 N ATOM 29 CA SER A 4 -4.685 4.951 2.859 1.00 0.00 C ATOM 30 C SER A 4 -5.317 3.658 2.341 1.00 0.00 C ATOM 31 O SER A 4 -5.967 2.937 3.071 1.00 0.00 O ATOM 32 CB SER A 4 -5.422 6.166 2.319 1.00 0.00 C ATOM 33 OG SER A 4 -6.143 6.787 3.374 1.00 0.00 O ATOM 0 H SER A 4 -3.081 6.013 1.943 1.00 0.00 H new ATOM 0 HA SER A 4 -4.720 4.895 3.947 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.714 6.871 1.883 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.105 5.867 1.524 1.00 0.00 H new ATOM 0 HG SER A 4 -6.618 7.572 3.028 1.00 0.00 H new ATOM 39 N ASP A 5 -5.134 3.359 1.085 1.00 0.00 N ATOM 40 CA ASP A 5 -5.728 2.112 0.523 1.00 0.00 C ATOM 41 C ASP A 5 -5.371 0.912 1.405 1.00 0.00 C ATOM 42 O ASP A 5 -4.517 0.992 2.266 1.00 0.00 O ATOM 43 CB ASP A 5 -5.106 1.969 -0.866 1.00 0.00 C ATOM 44 CG ASP A 5 -5.692 3.032 -1.796 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.117 4.061 -1.295 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.710 2.800 -2.993 1.00 0.00 O ATOM 0 H ASP A 5 -4.600 3.923 0.424 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.816 2.155 0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.023 2.080 -0.805 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.302 0.973 -1.264 1.00 0.00 H new ATOM 51 N VAL A 6 -6.022 -0.201 1.198 1.00 0.00 N ATOM 52 CA VAL A 6 -5.725 -1.407 2.024 1.00 0.00 C ATOM 53 C VAL A 6 -4.846 -2.384 1.236 1.00 0.00 C ATOM 54 O VAL A 6 -4.453 -3.421 1.730 1.00 0.00 O ATOM 55 CB VAL A 6 -7.094 -2.024 2.326 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.597 -2.800 1.104 1.00 0.00 C ATOM 57 CG2 VAL A 6 -6.972 -2.975 3.518 1.00 0.00 C ATOM 0 H VAL A 6 -6.747 -0.327 0.492 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.181 -1.164 2.937 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.801 -1.229 2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.571 -3.236 1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.688 -2.123 0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.891 -3.594 0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.946 -3.415 3.734 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.261 -3.766 3.281 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.622 -2.422 4.390 1.00 0.00 H new ATOM 67 N ARG A 7 -4.538 -2.056 0.012 1.00 0.00 N ATOM 68 CA ARG A 7 -3.687 -2.951 -0.814 1.00 0.00 C ATOM 69 C ARG A 7 -2.407 -2.212 -1.216 1.00 0.00 C ATOM 70 O ARG A 7 -1.373 -2.811 -1.439 1.00 0.00 O ATOM 71 CB ARG A 7 -4.552 -3.271 -2.036 1.00 0.00 C ATOM 72 CG ARG A 7 -3.668 -3.703 -3.207 1.00 0.00 C ATOM 73 CD ARG A 7 -4.519 -3.816 -4.474 1.00 0.00 C ATOM 74 NE ARG A 7 -4.807 -2.407 -4.863 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.128 -2.118 -6.094 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.211 -3.062 -6.992 1.00 0.00 N ATOM 77 NH2 ARG A 7 -5.368 -0.880 -6.429 1.00 0.00 N ATOM 0 H ARG A 7 -4.842 -1.200 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.375 -3.856 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.260 -4.063 -1.793 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.138 -2.395 -2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.867 -2.980 -3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.196 -4.660 -2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.985 -4.344 -5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.438 -4.371 -4.285 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.753 -1.666 -4.164 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.025 -4.031 -6.732 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.462 -2.831 -7.953 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.304 -0.141 -5.729 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.619 -0.651 -7.391 1.00 0.00 H new ATOM 91 N CYS A 8 -2.475 -0.911 -1.311 1.00 0.00 N ATOM 92 CA CYS A 8 -1.269 -0.120 -1.701 1.00 0.00 C ATOM 93 C CYS A 8 -0.524 0.378 -0.455 1.00 0.00 C ATOM 94 O CYS A 8 0.252 1.313 -0.518 1.00 0.00 O ATOM 95 CB CYS A 8 -1.822 1.061 -2.500 1.00 0.00 C ATOM 96 SG CYS A 8 -0.469 1.908 -3.352 1.00 0.00 S ATOM 0 H CYS A 8 -3.315 -0.360 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.556 -0.712 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.557 0.710 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.336 1.754 -1.834 1.00 0.00 H new ATOM 101 N ARG A 9 -0.758 -0.231 0.676 1.00 0.00 N ATOM 102 CA ARG A 9 -0.069 0.214 1.929 1.00 0.00 C ATOM 103 C ARG A 9 1.456 0.116 1.791 1.00 0.00 C ATOM 104 O ARG A 9 2.193 0.601 2.627 1.00 0.00 O ATOM 105 CB ARG A 9 -0.567 -0.737 3.025 1.00 0.00 C ATOM 106 CG ARG A 9 -0.339 -2.197 2.608 1.00 0.00 C ATOM 107 CD ARG A 9 1.086 -2.630 2.971 1.00 0.00 C ATOM 108 NE ARG A 9 1.246 -2.280 4.412 1.00 0.00 N ATOM 109 CZ ARG A 9 0.916 -3.134 5.348 1.00 0.00 C ATOM 110 NH1 ARG A 9 0.424 -4.306 5.041 1.00 0.00 N ATOM 111 NH2 ARG A 9 1.075 -2.811 6.603 1.00 0.00 N ATOM 0 H ARG A 9 -1.396 -1.018 0.790 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.291 1.257 2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.043 -0.532 3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.627 -0.566 3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.062 -2.843 3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.499 -2.307 1.535 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.227 -3.698 2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.823 -2.114 2.356 1.00 0.00 H new ATOM 0 HE ARG A 9 1.616 -1.366 4.671 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.293 -4.564 4.063 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.171 -4.962 5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.455 -1.897 6.850 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.820 -3.473 7.336 1.00 0.00 H new ATOM 125 N TYR A 10 1.939 -0.515 0.756 1.00 0.00 N ATOM 126 CA TYR A 10 3.415 -0.646 0.586 1.00 0.00 C ATOM 127 C TYR A 10 4.068 0.731 0.382 1.00 0.00 C ATOM 128 O TYR A 10 3.473 1.758 0.639 1.00 0.00 O ATOM 129 CB TYR A 10 3.592 -1.523 -0.655 1.00 0.00 C ATOM 130 CG TYR A 10 3.219 -2.948 -0.323 1.00 0.00 C ATOM 131 CD1 TYR A 10 4.173 -3.813 0.223 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.917 -3.404 -0.564 1.00 0.00 C ATOM 133 CE1 TYR A 10 3.828 -5.134 0.529 1.00 0.00 C ATOM 134 CE2 TYR A 10 1.571 -4.726 -0.258 1.00 0.00 C ATOM 135 CZ TYR A 10 2.526 -5.591 0.288 1.00 0.00 C ATOM 136 OH TYR A 10 2.183 -6.894 0.591 1.00 0.00 O ATOM 0 H TYR A 10 1.377 -0.945 0.021 1.00 0.00 H new ATOM 0 HA TYR A 10 3.891 -1.080 1.465 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.967 -1.152 -1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.625 -1.477 -1.001 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.177 -3.461 0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.180 -2.736 -0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.565 -5.801 0.951 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.567 -5.078 -0.443 1.00 0.00 H new ATOM 0 HH TYR A 10 1.242 -7.046 0.363 1.00 0.00 H new ATOM 146 N ARG A 11 5.293 0.747 -0.068 1.00 0.00 N ATOM 147 CA ARG A 11 6.013 2.043 -0.285 1.00 0.00 C ATOM 148 C ARG A 11 5.078 3.114 -0.860 1.00 0.00 C ATOM 149 O ARG A 11 4.739 3.093 -2.026 1.00 0.00 O ATOM 150 CB ARG A 11 7.113 1.706 -1.290 1.00 0.00 C ATOM 151 CG ARG A 11 6.484 1.097 -2.542 1.00 0.00 C ATOM 152 CD ARG A 11 6.879 -0.376 -2.648 1.00 0.00 C ATOM 153 NE ARG A 11 5.746 -1.023 -3.367 1.00 0.00 N ATOM 154 CZ ARG A 11 5.605 -0.856 -4.655 1.00 0.00 C ATOM 155 NH1 ARG A 11 6.460 -0.128 -5.320 1.00 0.00 N ATOM 156 NH2 ARG A 11 4.606 -1.418 -5.277 1.00 0.00 N ATOM 0 H ARG A 11 5.834 -0.087 -0.298 1.00 0.00 H new ATOM 0 HA ARG A 11 6.402 2.450 0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.672 2.605 -1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.823 1.006 -0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.399 1.191 -2.499 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.816 1.638 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.815 -0.496 -3.194 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.026 -0.818 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 11 5.079 -1.598 -2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.241 0.313 -4.834 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.347 0.000 -6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.937 -1.986 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.494 -1.289 -6.283 1.00 0.00 H new