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 -100:sc= -1.15! USER MOD Set 1.2: A 10 HIS : no HD1:sc= -4.43 K(o=-5.6,f=-7.7!) USER MOD Single : A 1 CYS N :NH3+ 139:sc= -1.98! (180deg=-4.16!) USER MOD Single : A 7 SER OG : rot -158:sc= 0.136 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.268 -4.293 -4.286 1.00 0.00 N ATOM 2 CA CYS A 1 1.773 -3.402 -3.202 1.00 0.00 C ATOM 3 C CYS A 1 3.253 -3.684 -2.973 1.00 0.00 C ATOM 4 O CYS A 1 3.899 -4.358 -3.775 1.00 0.00 O ATOM 5 CB CYS A 1 0.987 -3.665 -1.916 1.00 0.00 C ATOM 6 SG CYS A 1 1.870 -4.886 -0.912 1.00 0.00 S ATOM 0 H1 CYS A 1 0.324 -4.648 -4.032 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.209 -3.758 -5.176 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.919 -5.095 -4.407 1.00 0.00 H new ATOM 0 HA CYS A 1 1.643 -2.359 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.863 -2.738 -1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.012 -4.029 -2.155 1.00 0.00 H new ATOM 13 N CYS A 2 3.780 -3.168 -1.869 1.00 0.00 N ATOM 14 CA CYS A 2 5.176 -3.371 -1.538 1.00 0.00 C ATOM 15 C CYS A 2 5.300 -4.397 -0.418 1.00 0.00 C ATOM 16 O CYS A 2 6.195 -5.241 -0.429 1.00 0.00 O ATOM 17 CB CYS A 2 5.785 -2.044 -1.096 1.00 0.00 C ATOM 18 SG CYS A 2 5.750 -0.875 -2.478 1.00 0.00 S ATOM 0 H CYS A 2 3.260 -2.609 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 2 5.708 -3.742 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.229 -1.640 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.811 -2.196 -0.760 1.00 0.00 H new ATOM 23 N THR A 3 4.386 -4.318 0.542 1.00 0.00 N ATOM 24 CA THR A 3 4.387 -5.242 1.668 1.00 0.00 C ATOM 25 C THR A 3 3.011 -5.857 1.856 1.00 0.00 C ATOM 26 O THR A 3 2.619 -6.780 1.143 1.00 0.00 O ATOM 27 CB THR A 3 4.762 -4.506 2.953 1.00 0.00 C ATOM 28 OG1 THR A 3 3.778 -3.511 3.229 1.00 0.00 O ATOM 29 CG2 THR A 3 6.134 -3.853 2.789 1.00 0.00 C ATOM 0 H THR A 3 3.637 -3.626 0.563 1.00 0.00 H new ATOM 0 HA THR A 3 5.115 -6.025 1.457 1.00 0.00 H new ATOM 0 HB THR A 3 4.803 -5.212 3.782 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.110 -2.634 2.943 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.399 -3.329 3.707 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.880 -4.620 2.581 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.103 -3.144 1.962 1.00 0.00 H new ATOM 37 N ALA A 4 2.288 -5.321 2.826 1.00 0.00 N ATOM 38 CA ALA A 4 0.950 -5.792 3.132 1.00 0.00 C ATOM 39 C ALA A 4 -0.018 -4.623 3.076 1.00 0.00 C ATOM 40 O ALA A 4 -1.061 -4.681 2.411 1.00 0.00 O ATOM 41 CB ALA A 4 0.923 -6.413 4.531 1.00 0.00 C ATOM 0 H ALA A 4 2.609 -4.555 3.417 1.00 0.00 H new ATOM 0 HA ALA A 4 0.657 -6.547 2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.085 -6.764 4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.617 -7.253 4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.217 -5.665 5.267 1.00 0.00 H new ATOM 47 N LEU A 5 0.353 -3.561 3.789 1.00 0.00 N ATOM 48 CA LEU A 5 -0.458 -2.350 3.861 1.00 0.00 C ATOM 49 C LEU A 5 -0.903 -1.883 2.479 1.00 0.00 C ATOM 50 O LEU A 5 -0.081 -1.584 1.615 1.00 0.00 O ATOM 51 CB LEU A 5 0.340 -1.236 4.543 1.00 0.00 C ATOM 52 CG LEU A 5 1.787 -1.693 4.734 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.669 -0.488 5.058 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.857 -2.699 5.886 1.00 0.00 C ATOM 0 H LEU A 5 1.217 -3.517 4.329 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.351 -2.582 4.441 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.310 -0.329 3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.106 -0.991 5.507 1.00 0.00 H new ATOM 0 HG LEU A 5 2.140 -2.163 3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.699 -0.817 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.622 0.228 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.316 -0.015 5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.888 -3.025 6.022 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.501 -2.228 6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.232 -3.561 5.655 1.00 0.00 H new ATOM 66 N CYS A 6 -2.216 -1.807 2.294 1.00 0.00 N ATOM 67 CA CYS A 6 -2.782 -1.356 1.029 1.00 0.00 C ATOM 68 C CYS A 6 -2.993 0.153 1.062 1.00 0.00 C ATOM 69 O CYS A 6 -3.827 0.690 0.334 1.00 0.00 O ATOM 70 CB CYS A 6 -4.130 -2.041 0.789 1.00 0.00 C ATOM 71 SG CYS A 6 -3.978 -3.820 1.088 1.00 0.00 S ATOM 0 H CYS A 6 -2.907 -2.052 3.003 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.091 -1.612 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.887 -1.616 1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.462 -1.862 -0.234 1.00 0.00 H new ATOM 76 N SER A 7 -2.253 0.825 1.934 1.00 0.00 N ATOM 77 CA SER A 7 -2.387 2.267 2.085 1.00 0.00 C ATOM 78 C SER A 7 -1.446 3.035 1.164 1.00 0.00 C ATOM 79 O SER A 7 -0.471 2.487 0.650 1.00 0.00 O ATOM 80 CB SER A 7 -2.105 2.654 3.534 1.00 0.00 C ATOM 81 OG SER A 7 -3.271 2.428 4.316 1.00 0.00 O ATOM 0 H SER A 7 -1.557 0.397 2.545 1.00 0.00 H new ATOM 0 HA SER A 7 -3.407 2.533 1.809 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.273 2.068 3.924 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.812 3.702 3.592 1.00 0.00 H new ATOM 0 HG SER A 7 -3.229 2.972 5.130 1.00 0.00 H new ATOM 87 N ARG A 8 -1.748 4.319 0.981 1.00 0.00 N ATOM 88 CA ARG A 8 -0.929 5.183 0.143 1.00 0.00 C ATOM 89 C ARG A 8 0.398 5.456 0.837 1.00 0.00 C ATOM 90 O ARG A 8 1.003 6.513 0.659 1.00 0.00 O ATOM 91 CB ARG A 8 -1.656 6.503 -0.118 1.00 0.00 C ATOM 92 CG ARG A 8 -0.932 7.281 -1.220 1.00 0.00 C ATOM 93 CD ARG A 8 -1.665 7.087 -2.549 1.00 0.00 C ATOM 94 NE ARG A 8 -0.728 7.186 -3.662 1.00 0.00 N ATOM 95 CZ ARG A 8 -1.149 7.475 -4.889 1.00 0.00 C ATOM 96 NH1 ARG A 8 -0.290 7.559 -5.869 1.00 0.00 N ATOM 97 NH2 ARG A 8 -2.419 7.674 -5.117 1.00 0.00 N ATOM 0 H ARG A 8 -2.554 4.781 1.403 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.745 4.686 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.687 6.309 -0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.692 7.096 0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.892 8.340 -0.966 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.098 6.935 -1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.156 6.114 -2.563 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.447 7.839 -2.654 1.00 0.00 H new ATOM 0 HE ARG A 8 0.266 7.031 -3.496 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.702 7.403 -5.692 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.611 7.781 -6.811 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.091 7.608 -4.352 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.739 7.896 -6.060 1.00 0.00 H new ATOM 111 N TYR A 9 0.844 4.485 1.622 1.00 0.00 N ATOM 112 CA TYR A 9 2.105 4.605 2.338 1.00 0.00 C ATOM 113 C TYR A 9 3.124 3.685 1.694 1.00 0.00 C ATOM 114 O TYR A 9 4.320 3.974 1.663 1.00 0.00 O ATOM 115 CB TYR A 9 1.930 4.222 3.812 1.00 0.00 C ATOM 116 CG TYR A 9 0.616 4.756 4.338 1.00 0.00 C ATOM 117 CD1 TYR A 9 -0.093 4.032 5.307 1.00 0.00 C ATOM 118 CD2 TYR A 9 0.108 5.972 3.864 1.00 0.00 C ATOM 119 CE1 TYR A 9 -1.308 4.525 5.801 1.00 0.00 C ATOM 120 CE2 TYR A 9 -1.107 6.463 4.358 1.00 0.00 C ATOM 121 CZ TYR A 9 -1.815 5.741 5.325 1.00 0.00 C ATOM 122 OH TYR A 9 -3.012 6.225 5.810 1.00 0.00 O ATOM 0 H TYR A 9 0.351 3.606 1.779 1.00 0.00 H new ATOM 0 HA TYR A 9 2.445 5.639 2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.959 3.138 3.920 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.755 4.623 4.400 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.298 3.094 5.673 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.653 6.531 3.118 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.853 3.968 6.548 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.498 7.401 3.992 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.219 7.079 5.376 1.00 0.00 H new ATOM 132 N HIS A 10 2.623 2.579 1.162 1.00 0.00 N ATOM 133 CA HIS A 10 3.471 1.609 0.492 1.00 0.00 C ATOM 134 C HIS A 10 3.045 1.486 -0.965 1.00 0.00 C ATOM 135 O HIS A 10 2.108 0.757 -1.284 1.00 0.00 O ATOM 136 CB HIS A 10 3.366 0.252 1.195 1.00 0.00 C ATOM 137 CG HIS A 10 4.504 0.116 2.167 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.431 -0.908 2.080 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.882 0.872 3.248 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.313 -0.744 3.082 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.024 0.327 3.826 1.00 0.00 N ATOM 0 H HIS A 10 1.633 2.333 1.182 1.00 0.00 H new ATOM 0 HA HIS A 10 4.508 1.941 0.533 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.413 0.171 1.717 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.398 -0.555 0.463 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.370 1.757 3.597 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.153 -1.399 3.263 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.531 0.671 4.642 1.00 0.00 H new ATOM 149 N CYS A 11 3.737 2.225 -1.835 1.00 0.00 N ATOM 150 CA CYS A 11 3.439 2.241 -3.270 1.00 0.00 C ATOM 151 C CYS A 11 1.980 2.642 -3.520 1.00 0.00 C ATOM 152 O CYS A 11 1.717 3.693 -4.107 1.00 0.00 O ATOM 153 CB CYS A 11 3.771 0.892 -3.935 1.00 0.00 C ATOM 154 SG CYS A 11 3.790 -0.448 -2.716 1.00 0.00 S ATOM 0 H CYS A 11 4.516 2.827 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 11 4.079 2.993 -3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.035 0.674 -4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.742 0.954 -4.427 1.00 0.00 H new ATOM 159 N LEU A 12 1.040 1.833 -3.043 1.00 0.00 N ATOM 160 CA LEU A 12 -0.385 2.145 -3.194 1.00 0.00 C ATOM 161 C LEU A 12 -1.239 0.880 -3.242 1.00 0.00 C ATOM 162 O LEU A 12 -2.116 0.697 -2.400 1.00 0.00 O ATOM 163 CB LEU A 12 -0.640 2.989 -4.451 1.00 0.00 C ATOM 164 CG LEU A 12 -2.060 2.731 -4.995 1.00 0.00 C ATOM 165 CD1 LEU A 12 -3.099 2.781 -3.869 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.399 3.796 -6.039 1.00 0.00 C ATOM 0 H LEU A 12 1.233 0.961 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.674 2.722 -2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.520 4.047 -4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.098 2.746 -5.215 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.084 1.738 -5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.091 2.596 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.867 2.019 -3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.079 3.764 -3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.402 3.619 -6.427 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.357 4.783 -5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.680 3.746 -6.856 1.00 0.00 H new ATOM 178 N PRO A 13 -1.019 0.019 -4.205 1.00 0.00 N ATOM 179 CA PRO A 13 -1.806 -1.227 -4.349 1.00 0.00 C ATOM 180 C PRO A 13 -2.122 -1.879 -3.013 1.00 0.00 C ATOM 181 O PRO A 13 -1.721 -1.395 -1.947 1.00 0.00 O ATOM 182 CB PRO A 13 -0.923 -2.152 -5.184 1.00 0.00 C ATOM 183 CG PRO A 13 0.155 -1.307 -5.782 1.00 0.00 C ATOM 184 CD PRO A 13 0.001 0.124 -5.254 1.00 0.00 C ATOM 0 HA PRO A 13 -2.772 -1.020 -4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.496 -2.940 -4.564 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.506 -2.641 -5.964 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.136 -1.704 -5.521 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.086 -1.319 -6.870 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.942 0.504 -4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.310 0.807 -6.044 1.00 0.00 H new ATOM 192 N CYS A 14 -2.837 -2.989 -3.093 1.00 0.00 N ATOM 193 CA CYS A 14 -3.216 -3.731 -1.898 1.00 0.00 C ATOM 194 C CYS A 14 -2.537 -5.093 -1.869 1.00 0.00 C ATOM 195 O CYS A 14 -2.207 -5.655 -2.912 1.00 0.00 O ATOM 196 CB CYS A 14 -4.736 -3.913 -1.851 1.00 0.00 C ATOM 197 SG CYS A 14 -5.219 -4.658 -0.270 1.00 0.00 S ATOM 0 H CYS A 14 -3.166 -3.396 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.893 -3.161 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.230 -2.950 -1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.061 -4.547 -2.676 1.00 0.00 H new ATOM 202 N CYS A 15 -2.335 -5.622 -0.665 1.00 0.00 N ATOM 203 CA CYS A 15 -1.698 -6.923 -0.521 1.00 0.00 C ATOM 204 C CYS A 15 -2.525 -7.821 0.392 1.00 0.00 C ATOM 205 O CYS A 15 -3.715 -7.574 0.511 1.00 0.00 O ATOM 206 CB CYS A 15 -0.296 -6.750 0.056 1.00 0.00 C ATOM 207 SG CYS A 15 0.908 -6.621 -1.287 1.00 0.00 S ATOM 208 OXT CYS A 15 -1.959 -8.738 0.961 1.00 0.00 O ATOM 0 H CYS A 15 -2.600 -5.175 0.213 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.629 -7.391 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.257 -5.856 0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.050 -7.596 0.697 1.00 0.00 H new