USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 3 THR OG1 : rot -156:sc= -0.961! USER MOD Set 1.2: A 10 HIS : no HD1:sc= -5.95! C(o=-6.9!,f=-7.2!) USER MOD Single : A 1 CYS N :NH3+ 154:sc= -13! (180deg=-14.2!) USER MOD Single : A 7 SER OG : rot -132:sc= 2.82 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.772 -1.176 -2.678 1.00 0.00 N ATOM 2 CA CYS A 1 1.231 -2.040 -1.558 1.00 0.00 C ATOM 3 C CYS A 1 2.518 -2.742 -1.956 1.00 0.00 C ATOM 4 O CYS A 1 2.586 -3.399 -2.996 1.00 0.00 O ATOM 5 CB CYS A 1 0.158 -3.070 -1.231 1.00 0.00 C ATOM 6 SG CYS A 1 0.118 -4.338 -2.521 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.259 -1.051 -2.620 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.238 -0.248 -2.614 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.016 -1.624 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 1 1.414 -1.426 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.363 -3.528 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.815 -2.584 -1.154 1.00 0.00 H new ATOM 13 N CYS A 2 3.534 -2.596 -1.121 1.00 0.00 N ATOM 14 CA CYS A 2 4.821 -3.209 -1.379 1.00 0.00 C ATOM 15 C CYS A 2 5.067 -4.349 -0.397 1.00 0.00 C ATOM 16 O CYS A 2 5.919 -5.208 -0.622 1.00 0.00 O ATOM 17 CB CYS A 2 5.907 -2.150 -1.230 1.00 0.00 C ATOM 18 SG CYS A 2 5.881 -1.049 -2.671 1.00 0.00 S ATOM 0 H CYS A 2 3.489 -2.056 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 2 4.837 -3.616 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.747 -1.576 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.884 -2.626 -1.140 1.00 0.00 H new ATOM 23 N THR A 3 4.305 -4.345 0.691 1.00 0.00 N ATOM 24 CA THR A 3 4.426 -5.375 1.717 1.00 0.00 C ATOM 25 C THR A 3 3.074 -6.030 1.956 1.00 0.00 C ATOM 26 O THR A 3 2.771 -7.093 1.414 1.00 0.00 O ATOM 27 CB THR A 3 4.908 -4.750 3.029 1.00 0.00 C ATOM 28 OG1 THR A 3 3.874 -3.929 3.567 1.00 0.00 O ATOM 29 CG2 THR A 3 6.153 -3.902 2.767 1.00 0.00 C ATOM 0 H THR A 3 3.595 -3.639 0.886 1.00 0.00 H new ATOM 0 HA THR A 3 5.144 -6.122 1.378 1.00 0.00 H new ATOM 0 HB THR A 3 5.155 -5.539 3.740 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.267 -3.252 4.156 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.494 -3.458 3.702 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.942 -4.531 2.355 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.912 -3.111 2.057 1.00 0.00 H new ATOM 37 N ALA A 4 2.266 -5.362 2.764 1.00 0.00 N ATOM 38 CA ALA A 4 0.934 -5.834 3.090 1.00 0.00 C ATOM 39 C ALA A 4 -0.007 -4.641 3.132 1.00 0.00 C ATOM 40 O ALA A 4 -1.094 -4.664 2.549 1.00 0.00 O ATOM 41 CB ALA A 4 0.939 -6.535 4.449 1.00 0.00 C ATOM 0 H ALA A 4 2.516 -4.480 3.210 1.00 0.00 H new ATOM 0 HA ALA A 4 0.603 -6.546 2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.067 -6.884 4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.620 -7.385 4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.267 -5.836 5.218 1.00 0.00 H new ATOM 47 N LEU A 5 0.439 -3.594 3.827 1.00 0.00 N ATOM 48 CA LEU A 5 -0.351 -2.374 3.958 1.00 0.00 C ATOM 49 C LEU A 5 -0.896 -1.925 2.609 1.00 0.00 C ATOM 50 O LEU A 5 -0.135 -1.602 1.698 1.00 0.00 O ATOM 51 CB LEU A 5 0.496 -1.246 4.560 1.00 0.00 C ATOM 52 CG LEU A 5 1.958 -1.688 4.655 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.851 -0.459 4.829 1.00 0.00 C ATOM 54 CD2 LEU A 5 2.128 -2.610 5.863 1.00 0.00 C ATOM 0 H LEU A 5 1.340 -3.568 4.305 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.187 -2.595 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.417 -0.351 3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.120 -0.986 5.550 1.00 0.00 H new ATOM 0 HG LEU A 5 2.239 -2.217 3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.893 -0.773 4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.727 0.205 3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.571 0.068 5.741 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.168 -2.928 5.935 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.848 -2.076 6.771 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.489 -3.485 5.746 1.00 0.00 H new ATOM 66 N CYS A 6 -2.216 -1.885 2.497 1.00 0.00 N ATOM 67 CA CYS A 6 -2.848 -1.447 1.262 1.00 0.00 C ATOM 68 C CYS A 6 -3.064 0.060 1.311 1.00 0.00 C ATOM 69 O CYS A 6 -3.942 0.597 0.634 1.00 0.00 O ATOM 70 CB CYS A 6 -4.193 -2.157 1.068 1.00 0.00 C ATOM 71 SG CYS A 6 -3.929 -3.941 0.872 1.00 0.00 S ATOM 0 H CYS A 6 -2.865 -2.148 3.239 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.198 -1.697 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.840 -1.969 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.701 -1.758 0.190 1.00 0.00 H new ATOM 76 N SER A 7 -2.260 0.734 2.128 1.00 0.00 N ATOM 77 CA SER A 7 -2.367 2.178 2.279 1.00 0.00 C ATOM 78 C SER A 7 -1.471 2.904 1.285 1.00 0.00 C ATOM 79 O SER A 7 -0.529 2.327 0.743 1.00 0.00 O ATOM 80 CB SER A 7 -1.979 2.583 3.698 1.00 0.00 C ATOM 81 OG SER A 7 -2.284 3.957 3.895 1.00 0.00 O ATOM 0 H SER A 7 -1.529 0.303 2.694 1.00 0.00 H new ATOM 0 HA SER A 7 -3.402 2.460 2.083 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.517 1.972 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.915 2.408 3.860 1.00 0.00 H new ATOM 0 HG SER A 7 -1.515 4.407 4.303 1.00 0.00 H new ATOM 87 N ARG A 8 -1.773 4.178 1.062 1.00 0.00 N ATOM 88 CA ARG A 8 -0.991 4.990 0.143 1.00 0.00 C ATOM 89 C ARG A 8 0.414 5.195 0.694 1.00 0.00 C ATOM 90 O ARG A 8 1.164 6.044 0.213 1.00 0.00 O ATOM 91 CB ARG A 8 -1.672 6.346 -0.063 1.00 0.00 C ATOM 92 CG ARG A 8 -0.789 7.240 -0.937 1.00 0.00 C ATOM 93 CD ARG A 8 -1.671 8.214 -1.720 1.00 0.00 C ATOM 94 NE ARG A 8 -0.848 9.096 -2.539 1.00 0.00 N ATOM 95 CZ ARG A 8 -1.336 10.229 -3.031 1.00 0.00 C ATOM 96 NH1 ARG A 8 -0.582 11.001 -3.766 1.00 0.00 N ATOM 97 NH2 ARG A 8 -2.570 10.571 -2.778 1.00 0.00 N ATOM 0 H ARG A 8 -2.551 4.668 1.504 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.924 4.475 -0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.645 6.207 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.850 6.824 0.900 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.082 7.791 -0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.202 6.630 -1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.363 7.659 -2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.274 8.805 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 8 0.119 8.839 -2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.383 10.734 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.958 11.871 -4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.159 9.968 -2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.946 11.441 -3.155 1.00 0.00 H new ATOM 111 N TYR A 9 0.763 4.410 1.706 1.00 0.00 N ATOM 112 CA TYR A 9 2.080 4.509 2.318 1.00 0.00 C ATOM 113 C TYR A 9 3.063 3.568 1.632 1.00 0.00 C ATOM 114 O TYR A 9 4.277 3.731 1.758 1.00 0.00 O ATOM 115 CB TYR A 9 2.004 4.154 3.807 1.00 0.00 C ATOM 116 CG TYR A 9 0.786 4.787 4.443 1.00 0.00 C ATOM 117 CD1 TYR A 9 0.277 4.257 5.636 1.00 0.00 C ATOM 118 CD2 TYR A 9 0.172 5.903 3.856 1.00 0.00 C ATOM 119 CE1 TYR A 9 -0.845 4.839 6.239 1.00 0.00 C ATOM 120 CE2 TYR A 9 -0.951 6.481 4.459 1.00 0.00 C ATOM 121 CZ TYR A 9 -1.457 5.951 5.651 1.00 0.00 C ATOM 122 OH TYR A 9 -2.564 6.522 6.245 1.00 0.00 O ATOM 0 H TYR A 9 0.155 3.702 2.118 1.00 0.00 H new ATOM 0 HA TYR A 9 2.426 5.536 2.205 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.962 3.071 3.927 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.906 4.496 4.315 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.750 3.399 6.091 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.566 6.316 2.939 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.238 4.429 7.158 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.427 7.337 4.004 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.865 7.285 5.709 1.00 0.00 H new ATOM 132 N HIS A 10 2.543 2.573 0.916 1.00 0.00 N ATOM 133 CA HIS A 10 3.418 1.619 0.239 1.00 0.00 C ATOM 134 C HIS A 10 3.031 1.440 -1.230 1.00 0.00 C ATOM 135 O HIS A 10 2.145 0.651 -1.555 1.00 0.00 O ATOM 136 CB HIS A 10 3.362 0.265 0.956 1.00 0.00 C ATOM 137 CG HIS A 10 4.691 -0.046 1.598 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.815 0.747 1.418 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.090 -1.074 2.415 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.823 0.188 2.110 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.435 -0.924 2.738 1.00 0.00 N ATOM 0 H HIS A 10 1.544 2.408 0.791 1.00 0.00 H new ATOM 0 HA HIS A 10 4.433 2.015 0.272 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.579 0.280 1.715 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.102 -0.519 0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.455 -1.879 2.756 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.825 0.590 2.153 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.002 -1.533 3.328 1.00 0.00 H new ATOM 149 N CYS A 11 3.733 2.170 -2.100 1.00 0.00 N ATOM 150 CA CYS A 11 3.516 2.121 -3.553 1.00 0.00 C ATOM 151 C CYS A 11 2.064 2.466 -3.935 1.00 0.00 C ATOM 152 O CYS A 11 1.844 3.103 -4.961 1.00 0.00 O ATOM 153 CB CYS A 11 3.950 0.764 -4.144 1.00 0.00 C ATOM 154 SG CYS A 11 3.936 -0.534 -2.875 1.00 0.00 S ATOM 0 H CYS A 11 4.471 2.815 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 11 4.150 2.890 -3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.281 0.488 -4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.950 0.852 -4.568 1.00 0.00 H new ATOM 159 N LEU A 12 1.098 2.081 -3.089 1.00 0.00 N ATOM 160 CA LEU A 12 -0.330 2.388 -3.312 1.00 0.00 C ATOM 161 C LEU A 12 -1.197 1.128 -3.474 1.00 0.00 C ATOM 162 O LEU A 12 -2.269 1.044 -2.875 1.00 0.00 O ATOM 163 CB LEU A 12 -0.533 3.327 -4.512 1.00 0.00 C ATOM 164 CG LEU A 12 -2.015 3.713 -4.644 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.808 2.538 -5.220 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.598 4.094 -3.279 1.00 0.00 C ATOM 0 H LEU A 12 1.278 1.552 -2.236 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.663 2.899 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.073 4.224 -4.387 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.195 2.838 -5.426 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.088 4.571 -5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.858 2.817 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.414 2.280 -6.203 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.718 1.678 -4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.648 4.364 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.514 3.247 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.048 4.943 -2.872 1.00 0.00 H new ATOM 178 N PRO A 13 -0.784 0.155 -4.255 1.00 0.00 N ATOM 179 CA PRO A 13 -1.586 -1.088 -4.458 1.00 0.00 C ATOM 180 C PRO A 13 -2.093 -1.669 -3.137 1.00 0.00 C ATOM 181 O PRO A 13 -2.018 -1.012 -2.092 1.00 0.00 O ATOM 182 CB PRO A 13 -0.617 -2.059 -5.137 1.00 0.00 C ATOM 183 CG PRO A 13 0.464 -1.224 -5.739 1.00 0.00 C ATOM 184 CD PRO A 13 0.474 0.125 -5.013 1.00 0.00 C ATOM 0 HA PRO A 13 -2.480 -0.894 -5.051 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.206 -2.765 -4.416 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.127 -2.645 -5.902 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.430 -1.719 -5.638 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.288 -1.082 -6.805 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.336 0.211 -4.352 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.530 0.953 -5.719 1.00 0.00 H new ATOM 192 N CYS A 14 -2.604 -2.906 -3.193 1.00 0.00 N ATOM 193 CA CYS A 14 -3.118 -3.575 -1.996 1.00 0.00 C ATOM 194 C CYS A 14 -2.487 -4.959 -1.841 1.00 0.00 C ATOM 195 O CYS A 14 -2.640 -5.814 -2.712 1.00 0.00 O ATOM 196 CB CYS A 14 -4.640 -3.719 -2.073 1.00 0.00 C ATOM 197 SG CYS A 14 -5.257 -4.490 -0.551 1.00 0.00 S ATOM 0 H CYS A 14 -2.671 -3.458 -4.048 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.858 -2.963 -1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.101 -2.741 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.915 -4.325 -2.937 1.00 0.00 H new ATOM 202 N CYS A 15 -1.780 -5.182 -0.733 1.00 0.00 N ATOM 203 CA CYS A 15 -1.144 -6.477 -0.505 1.00 0.00 C ATOM 204 C CYS A 15 -1.797 -7.202 0.669 1.00 0.00 C ATOM 205 O CYS A 15 -1.068 -7.716 1.500 1.00 0.00 O ATOM 206 CB CYS A 15 0.351 -6.295 -0.229 1.00 0.00 C ATOM 207 SG CYS A 15 1.207 -5.860 -1.762 1.00 0.00 S ATOM 208 OXT CYS A 15 -3.016 -7.230 0.718 1.00 0.00 O ATOM 0 H CYS A 15 -1.635 -4.496 0.008 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.272 -7.079 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.500 -5.514 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.769 -7.213 0.184 1.00 0.00 H new TER 213 CYS A 15