USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 2.702 -3.790 -8.042 1.00 0.00 N ATOM 8 CA CYS A 2 1.771 -2.990 -8.897 1.00 0.00 C ATOM 9 C CYS A 2 0.759 -2.223 -8.034 1.00 0.00 C ATOM 10 O CYS A 2 -0.412 -2.156 -8.353 1.00 0.00 O ATOM 11 CB CYS A 2 1.055 -4.021 -9.779 1.00 0.00 C ATOM 12 SG CYS A 2 2.268 -4.904 -10.798 1.00 0.00 S ATOM 0 HA CYS A 2 2.303 -2.243 -9.487 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.506 -4.727 -9.156 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.324 -3.523 -10.416 1.00 0.00 H new ATOM 17 N ARG A 3 1.199 -1.647 -6.944 1.00 0.00 N ATOM 18 CA ARG A 3 0.256 -0.894 -6.066 1.00 0.00 C ATOM 19 C ARG A 3 0.953 0.316 -5.430 1.00 0.00 C ATOM 20 O ARG A 3 0.774 0.601 -4.262 1.00 0.00 O ATOM 21 CB ARG A 3 -0.161 -1.900 -4.991 1.00 0.00 C ATOM 22 CG ARG A 3 -1.568 -2.419 -5.294 1.00 0.00 C ATOM 23 CD ARG A 3 -2.575 -1.742 -4.361 1.00 0.00 C ATOM 24 NE ARG A 3 -3.745 -1.420 -5.225 1.00 0.00 N ATOM 25 CZ ARG A 3 -4.401 -0.306 -5.047 1.00 0.00 C ATOM 26 NH1 ARG A 3 -4.700 0.093 -3.841 1.00 0.00 N ATOM 27 NH2 ARG A 3 -4.758 0.410 -6.077 1.00 0.00 N ATOM 0 H ARG A 3 2.168 -1.666 -6.626 1.00 0.00 H new ATOM 0 HA ARG A 3 -0.597 -0.503 -6.620 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.545 -2.730 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.140 -1.428 -4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.826 -2.216 -6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.604 -3.500 -5.162 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.859 -2.402 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.155 -0.841 -3.914 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.033 -2.070 -5.956 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.421 -0.466 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.213 0.964 -3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.524 0.099 -7.020 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.271 1.281 -5.940 1.00 0.00 H new ATOM 41 N VAL A 4 1.744 1.031 -6.187 1.00 0.00 N ATOM 42 CA VAL A 4 2.447 2.221 -5.617 1.00 0.00 C ATOM 43 C VAL A 4 2.533 3.333 -6.664 1.00 0.00 C ATOM 44 O VAL A 4 2.214 3.132 -7.821 1.00 0.00 O ATOM 45 CB VAL A 4 3.846 1.733 -5.235 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.540 2.803 -4.392 1.00 0.00 C ATOM 47 CG2 VAL A 4 3.740 0.442 -4.419 1.00 0.00 C ATOM 0 H VAL A 4 1.934 0.844 -7.172 1.00 0.00 H new ATOM 0 HA VAL A 4 1.919 2.630 -4.756 1.00 0.00 H new ATOM 0 HB VAL A 4 4.421 1.542 -6.141 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.537 2.460 -4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.619 3.725 -4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.959 2.988 -3.489 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.739 0.099 -4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.164 0.631 -3.513 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.241 -0.324 -5.013 1.00 0.00 H new ATOM 57 N VAL A 5 2.953 4.509 -6.276 1.00 0.00 N ATOM 58 CA VAL A 5 3.034 5.616 -7.267 1.00 0.00 C ATOM 59 C VAL A 5 4.391 6.349 -7.181 1.00 0.00 C ATOM 60 O VAL A 5 5.442 5.750 -7.350 1.00 0.00 O ATOM 61 CB VAL A 5 1.862 6.545 -6.926 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.629 7.509 -8.092 1.00 0.00 C ATOM 63 CG2 VAL A 5 0.590 5.718 -6.697 1.00 0.00 C ATOM 0 H VAL A 5 3.240 4.747 -5.326 1.00 0.00 H new ATOM 0 HA VAL A 5 2.969 5.251 -8.292 1.00 0.00 H new ATOM 0 HB VAL A 5 2.098 7.104 -6.020 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.797 8.172 -7.855 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.529 8.101 -8.260 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.396 6.941 -8.993 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.238 6.384 -6.455 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.353 5.157 -7.601 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.751 5.024 -5.872 1.00 0.00 H new ATOM 73 N ARG A 6 4.392 7.636 -6.921 1.00 0.00 N ATOM 74 CA ARG A 6 5.686 8.372 -6.865 1.00 0.00 C ATOM 75 C ARG A 6 6.412 8.064 -5.564 1.00 0.00 C ATOM 76 O ARG A 6 5.835 8.031 -4.495 1.00 0.00 O ATOM 77 CB ARG A 6 5.320 9.856 -6.943 1.00 0.00 C ATOM 78 CG ARG A 6 6.340 10.584 -7.826 1.00 0.00 C ATOM 79 CD ARG A 6 7.688 10.677 -7.100 1.00 0.00 C ATOM 80 NE ARG A 6 7.833 12.114 -6.735 1.00 0.00 N ATOM 81 CZ ARG A 6 8.596 12.462 -5.735 1.00 0.00 C ATOM 82 NH1 ARG A 6 9.870 12.677 -5.929 1.00 0.00 N ATOM 83 NH2 ARG A 6 8.085 12.598 -4.542 1.00 0.00 N ATOM 0 H ARG A 6 3.560 8.199 -6.747 1.00 0.00 H new ATOM 0 HA ARG A 6 6.354 8.083 -7.677 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.317 9.974 -7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.309 10.293 -5.944 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.462 10.053 -8.770 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.977 11.583 -8.067 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.704 10.042 -6.214 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.505 10.349 -7.742 1.00 0.00 H new ATOM 0 HE ARG A 6 7.335 12.827 -7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.268 12.573 -6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.466 12.949 -5.147 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.090 12.432 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.681 12.870 -3.760 1.00 0.00 H new ATOM 97 N GLY A 7 7.677 7.787 -5.677 1.00 0.00 N ATOM 98 CA GLY A 7 8.486 7.417 -4.491 1.00 0.00 C ATOM 99 C GLY A 7 8.829 5.939 -4.645 1.00 0.00 C ATOM 100 O GLY A 7 9.912 5.496 -4.316 1.00 0.00 O ATOM 0 H GLY A 7 8.192 7.802 -6.557 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.391 8.022 -4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.928 7.592 -3.571 1.00 0.00 H new ATOM 104 N ASP A 8 7.903 5.178 -5.179 1.00 0.00 N ATOM 105 CA ASP A 8 8.149 3.727 -5.403 1.00 0.00 C ATOM 106 C ASP A 8 7.339 3.267 -6.618 1.00 0.00 C ATOM 107 O ASP A 8 6.292 2.668 -6.481 1.00 0.00 O ATOM 108 CB ASP A 8 7.666 3.034 -4.127 1.00 0.00 C ATOM 109 CG ASP A 8 8.802 2.996 -3.101 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.776 2.305 -3.349 1.00 0.00 O ATOM 111 OD2 ASP A 8 8.676 3.656 -2.082 1.00 0.00 O ATOM 0 H ASP A 8 6.982 5.507 -5.470 1.00 0.00 H new ATOM 0 HA ASP A 8 9.196 3.497 -5.601 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.808 3.565 -3.715 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.334 2.021 -4.355 1.00 0.00 H new ATOM 116 N TYR A 9 7.793 3.566 -7.805 1.00 0.00 N ATOM 117 CA TYR A 9 7.010 3.173 -9.014 1.00 0.00 C ATOM 118 C TYR A 9 7.303 1.726 -9.421 1.00 0.00 C ATOM 119 O TYR A 9 8.371 1.398 -9.896 1.00 0.00 O ATOM 120 CB TYR A 9 7.475 4.131 -10.111 1.00 0.00 C ATOM 121 CG TYR A 9 6.417 5.179 -10.345 1.00 0.00 C ATOM 122 CD1 TYR A 9 5.139 4.800 -10.773 1.00 0.00 C ATOM 123 CD2 TYR A 9 6.713 6.527 -10.128 1.00 0.00 C ATOM 124 CE1 TYR A 9 4.156 5.773 -10.984 1.00 0.00 C ATOM 125 CE2 TYR A 9 5.730 7.502 -10.340 1.00 0.00 C ATOM 126 CZ TYR A 9 4.451 7.126 -10.768 1.00 0.00 C ATOM 127 OH TYR A 9 3.482 8.088 -10.975 1.00 0.00 O ATOM 0 H TYR A 9 8.665 4.061 -7.990 1.00 0.00 H new ATOM 0 HA TYR A 9 5.937 3.231 -8.831 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.413 4.604 -9.821 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.667 3.581 -11.032 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.912 3.757 -10.940 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.699 6.817 -9.797 1.00 0.00 H new ATOM 0 HE1 TYR A 9 3.170 5.481 -11.313 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.959 8.544 -10.173 1.00 0.00 H new ATOM 0 HH TYR A 9 3.853 8.973 -10.778 1.00 0.00 H new ATOM 137 N LEU A 10 6.333 0.871 -9.251 1.00 0.00 N ATOM 138 CA LEU A 10 6.488 -0.562 -9.634 1.00 0.00 C ATOM 139 C LEU A 10 5.156 -1.049 -10.203 1.00 0.00 C ATOM 140 O LEU A 10 4.624 -2.063 -9.798 1.00 0.00 O ATOM 141 CB LEU A 10 6.839 -1.311 -8.342 1.00 0.00 C ATOM 142 CG LEU A 10 5.849 -0.945 -7.228 1.00 0.00 C ATOM 143 CD1 LEU A 10 5.032 -2.178 -6.831 1.00 0.00 C ATOM 144 CD2 LEU A 10 6.623 -0.437 -6.007 1.00 0.00 C ATOM 0 H LEU A 10 5.423 1.109 -8.856 1.00 0.00 H new ATOM 0 HA LEU A 10 7.261 -0.721 -10.386 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.816 -2.386 -8.519 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.854 -1.061 -8.033 1.00 0.00 H new ATOM 0 HG LEU A 10 5.176 -0.167 -7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.331 -1.911 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.480 -2.543 -7.697 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.703 -2.959 -6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.922 -0.176 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.297 -1.217 -5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.202 0.444 -6.284 1.00 0.00 H new ATOM 156 N ASP A 11 4.608 -0.310 -11.131 1.00 0.00 N ATOM 157 CA ASP A 11 3.296 -0.690 -11.725 1.00 0.00 C ATOM 158 C ASP A 11 3.499 -1.609 -12.929 1.00 0.00 C ATOM 159 O ASP A 11 4.553 -1.635 -13.535 1.00 0.00 O ATOM 160 CB ASP A 11 2.669 0.637 -12.156 1.00 0.00 C ATOM 161 CG ASP A 11 1.206 0.411 -12.536 1.00 0.00 C ATOM 162 OD1 ASP A 11 0.968 -0.129 -13.603 1.00 0.00 O ATOM 163 OD2 ASP A 11 0.346 0.782 -11.752 1.00 0.00 O ATOM 0 H ASP A 11 5.017 0.546 -11.505 1.00 0.00 H new ATOM 0 HA ASP A 11 2.665 -1.235 -11.023 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.737 1.363 -11.346 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.216 1.051 -13.003 1.00 0.00 H new ATOM 168 N CYS A 12 2.500 -2.377 -13.265 1.00 0.00 N ATOM 169 CA CYS A 12 2.626 -3.315 -14.416 1.00 0.00 C ATOM 170 C CYS A 12 1.367 -3.265 -15.290 1.00 0.00 C ATOM 171 O CYS A 12 0.684 -4.255 -15.456 1.00 0.00 O ATOM 172 CB CYS A 12 2.786 -4.699 -13.775 1.00 0.00 C ATOM 173 SG CYS A 12 1.416 -5.010 -12.629 1.00 0.00 S ATOM 0 H CYS A 12 1.598 -2.395 -12.790 1.00 0.00 H new ATOM 0 HA CYS A 12 3.465 -3.063 -15.065 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.807 -5.467 -14.548 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.736 -4.756 -13.244 1.00 0.00 H new