USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ -178:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -120:sc= 1.03 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.429 -0.300 -2.778 1.00 0.00 N ATOM 2 CA GLY A 1 -6.814 0.788 -3.574 1.00 0.00 C ATOM 3 C GLY A 1 -5.684 0.268 -4.429 1.00 0.00 C ATOM 4 O GLY A 1 -5.810 -0.795 -5.030 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.224 0.080 -2.226 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.775 -1.044 -3.417 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.720 -0.701 -2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.570 1.250 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.441 1.564 -2.906 1.00 0.00 H new ATOM 10 N CYS A 2 -4.580 0.998 -4.468 1.00 0.00 N ATOM 11 CA CYS A 2 -3.423 0.586 -5.247 1.00 0.00 C ATOM 12 C CYS A 2 -2.520 -0.301 -4.397 1.00 0.00 C ATOM 13 O CYS A 2 -2.679 -1.520 -4.377 1.00 0.00 O ATOM 14 CB CYS A 2 -2.669 1.818 -5.754 1.00 0.00 C ATOM 15 SG CYS A 2 -3.387 3.391 -5.179 1.00 0.00 S ATOM 0 H CYS A 2 -4.461 1.879 -3.969 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.752 0.011 -6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.631 1.760 -5.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.661 1.807 -6.844 1.00 0.00 H new ATOM 20 N CYS A 3 -1.597 0.310 -3.667 1.00 0.00 N ATOM 21 CA CYS A 3 -0.698 -0.439 -2.799 1.00 0.00 C ATOM 22 C CYS A 3 -1.346 -0.735 -1.459 1.00 0.00 C ATOM 23 O CYS A 3 -0.773 -0.485 -0.403 1.00 0.00 O ATOM 24 CB CYS A 3 0.618 0.310 -2.594 1.00 0.00 C ATOM 25 SG CYS A 3 1.908 -0.077 -3.818 1.00 0.00 S ATOM 0 H CYS A 3 -1.451 1.319 -3.658 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.484 -1.387 -3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.419 1.381 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.000 0.082 -1.599 1.00 0.00 H new ATOM 30 N SER A 4 -2.539 -1.289 -1.516 1.00 0.00 N ATOM 31 CA SER A 4 -3.277 -1.648 -0.321 1.00 0.00 C ATOM 32 C SER A 4 -2.769 -2.977 0.224 1.00 0.00 C ATOM 33 O SER A 4 -3.004 -3.329 1.379 1.00 0.00 O ATOM 34 CB SER A 4 -4.767 -1.733 -0.642 1.00 0.00 C ATOM 35 OG SER A 4 -5.247 -0.494 -1.146 1.00 0.00 O ATOM 0 H SER A 4 -3.024 -1.503 -2.388 1.00 0.00 H new ATOM 0 HA SER A 4 -3.127 -0.883 0.440 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.941 -2.521 -1.375 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.322 -2.005 0.256 1.00 0.00 H new ATOM 0 HG SER A 4 -5.955 -0.155 -0.560 1.00 0.00 H new ATOM 41 N THR A 5 -2.075 -3.712 -0.628 1.00 0.00 N ATOM 42 CA THR A 5 -1.528 -5.002 -0.266 1.00 0.00 C ATOM 43 C THR A 5 -0.019 -4.902 -0.034 1.00 0.00 C ATOM 44 O THR A 5 0.710 -4.356 -0.866 1.00 0.00 O ATOM 45 CB THR A 5 -1.823 -6.030 -1.376 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.228 -6.028 -1.666 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.392 -7.432 -0.968 1.00 0.00 C ATOM 0 H THR A 5 -1.877 -3.429 -1.588 1.00 0.00 H new ATOM 0 HA THR A 5 -2.000 -5.330 0.660 1.00 0.00 H new ATOM 0 HB THR A 5 -1.254 -5.746 -2.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.417 -6.680 -2.373 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.615 -8.130 -1.775 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.321 -7.439 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.931 -7.731 -0.069 1.00 0.00 H new ATOM 55 N PRO A 6 0.465 -5.423 1.104 1.00 0.00 N ATOM 56 CA PRO A 6 1.890 -5.398 1.445 1.00 0.00 C ATOM 57 C PRO A 6 2.709 -6.314 0.532 1.00 0.00 C ATOM 58 O PRO A 6 2.153 -7.176 -0.149 1.00 0.00 O ATOM 59 CB PRO A 6 1.921 -5.908 2.890 1.00 0.00 C ATOM 60 CG PRO A 6 0.686 -6.727 3.033 1.00 0.00 C ATOM 61 CD PRO A 6 -0.343 -6.080 2.149 1.00 0.00 C ATOM 0 HA PRO A 6 2.326 -4.406 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.814 -6.503 3.080 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.932 -5.082 3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.865 -7.759 2.733 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.351 -6.750 4.070 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.027 -6.815 1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.950 -5.361 2.699 1.00 0.00 H new ATOM 69 N PRO A 7 4.040 -6.137 0.487 1.00 0.00 N ATOM 70 CA PRO A 7 4.767 -5.145 1.256 1.00 0.00 C ATOM 71 C PRO A 7 5.142 -3.904 0.444 1.00 0.00 C ATOM 72 O PRO A 7 6.305 -3.706 0.096 1.00 0.00 O ATOM 73 CB PRO A 7 6.019 -5.929 1.648 1.00 0.00 C ATOM 74 CG PRO A 7 6.225 -6.930 0.539 1.00 0.00 C ATOM 75 CD PRO A 7 4.976 -6.919 -0.319 1.00 0.00 C ATOM 0 HA PRO A 7 4.185 -4.747 2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.881 -5.269 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.886 -6.427 2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.101 -6.670 -0.055 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.401 -7.925 0.948 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.156 -6.459 -1.291 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.605 -7.926 -0.507 1.00 0.00 H new ATOM 83 N CYS A 8 4.162 -3.067 0.155 1.00 0.00 N ATOM 84 CA CYS A 8 4.421 -1.850 -0.598 1.00 0.00 C ATOM 85 C CYS A 8 4.790 -0.731 0.345 1.00 0.00 C ATOM 86 O CYS A 8 4.477 -0.761 1.535 1.00 0.00 O ATOM 87 CB CYS A 8 3.223 -1.430 -1.438 1.00 0.00 C ATOM 88 SG CYS A 8 3.597 -0.156 -2.693 1.00 0.00 S ATOM 0 H CYS A 8 3.188 -3.204 0.426 1.00 0.00 H new ATOM 0 HA CYS A 8 5.249 -2.057 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.819 -2.310 -1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.443 -1.054 -0.776 1.00 0.00 H new ATOM 93 N ALA A 9 5.455 0.249 -0.210 1.00 0.00 N ATOM 94 CA ALA A 9 5.897 1.410 0.542 1.00 0.00 C ATOM 95 C ALA A 9 4.758 2.399 0.710 1.00 0.00 C ATOM 96 O ALA A 9 4.605 3.024 1.756 1.00 0.00 O ATOM 97 CB ALA A 9 7.080 2.070 -0.150 1.00 0.00 C ATOM 0 H ALA A 9 5.709 0.271 -1.198 1.00 0.00 H new ATOM 0 HA ALA A 9 6.215 1.082 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.400 2.939 0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.903 1.359 -0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.786 2.386 -1.151 1.00 0.00 H new ATOM 103 N VAL A 10 3.960 2.534 -0.335 1.00 0.00 N ATOM 104 CA VAL A 10 2.831 3.454 -0.309 1.00 0.00 C ATOM 105 C VAL A 10 1.547 2.715 0.032 1.00 0.00 C ATOM 106 O VAL A 10 0.602 2.702 -0.757 1.00 0.00 O ATOM 107 CB VAL A 10 2.639 4.184 -1.653 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.871 5.484 -1.454 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.975 4.443 -2.335 1.00 0.00 C ATOM 0 H VAL A 10 4.070 2.021 -1.210 1.00 0.00 H new ATOM 0 HA VAL A 10 3.055 4.196 0.458 1.00 0.00 H new ATOM 0 HB VAL A 10 2.053 3.537 -2.305 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.746 5.984 -2.415 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.891 5.266 -1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.425 6.134 -0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.807 4.959 -3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.599 5.062 -1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.477 3.494 -2.524 1.00 0.00 H new ATOM 119 N LEU A 11 1.517 2.095 1.205 1.00 0.00 N ATOM 120 CA LEU A 11 0.345 1.351 1.644 1.00 0.00 C ATOM 121 C LEU A 11 -0.879 2.267 1.707 1.00 0.00 C ATOM 122 O LEU A 11 -2.019 1.819 1.571 1.00 0.00 O ATOM 123 CB LEU A 11 0.583 0.665 3.000 1.00 0.00 C ATOM 124 CG LEU A 11 0.884 1.586 4.189 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.615 0.857 5.496 1.00 0.00 C ATOM 126 CD2 LEU A 11 2.328 2.071 4.155 1.00 0.00 C ATOM 0 H LEU A 11 2.291 2.093 1.869 1.00 0.00 H new ATOM 0 HA LEU A 11 0.156 0.567 0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.299 0.072 3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.414 -0.031 2.889 1.00 0.00 H new ATOM 0 HG LEU A 11 0.229 2.454 4.118 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.832 1.520 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.431 0.554 5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.251 -0.026 5.558 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.513 2.722 5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.001 1.214 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.504 2.624 3.232 1.00 0.00 H new ATOM 138 N TYR A 12 -0.629 3.562 1.876 1.00 0.00 N ATOM 139 CA TYR A 12 -1.691 4.553 1.922 1.00 0.00 C ATOM 140 C TYR A 12 -2.043 5.008 0.512 1.00 0.00 C ATOM 141 O TYR A 12 -1.945 6.187 0.181 1.00 0.00 O ATOM 142 CB TYR A 12 -1.282 5.759 2.774 1.00 0.00 C ATOM 143 CG TYR A 12 -1.256 5.496 4.263 1.00 0.00 C ATOM 144 CD1 TYR A 12 -0.290 4.679 4.834 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.198 6.079 5.103 1.00 0.00 C ATOM 146 CE1 TYR A 12 -0.264 4.447 6.196 1.00 0.00 C ATOM 147 CE2 TYR A 12 -2.177 5.853 6.466 1.00 0.00 C ATOM 148 CZ TYR A 12 -1.209 5.037 7.007 1.00 0.00 C ATOM 149 OH TYR A 12 -1.185 4.807 8.363 1.00 0.00 O ATOM 0 H TYR A 12 0.309 3.948 1.984 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.566 4.092 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.293 6.091 2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.972 6.579 2.575 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.454 4.217 4.203 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.959 6.720 4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.493 3.806 6.623 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.916 6.314 7.104 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.918 5.297 8.791 1.00 0.00 H new ATOM 159 N CYS A 13 -2.436 4.059 -0.317 1.00 0.00 N ATOM 160 CA CYS A 13 -2.786 4.359 -1.695 1.00 0.00 C ATOM 161 C CYS A 13 -4.168 3.802 -2.022 1.00 0.00 C ATOM 162 O CYS A 13 -4.366 2.585 -2.076 1.00 0.00 O ATOM 163 CB CYS A 13 -1.733 3.771 -2.640 1.00 0.00 C ATOM 164 SG CYS A 13 -1.820 4.386 -4.357 1.00 0.00 S ATOM 0 H CYS A 13 -2.521 3.075 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.811 5.441 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.743 3.990 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.840 2.686 -2.651 1.00 0.00 H new HETATM 169 N NH2 A 14 -5.126 4.692 -2.234 1.00 0.00 N TER 172 NH2 A 14