USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 1 TYR N :NH3+ 168:sc= 0.879 (180deg=0.53) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -6:sc= 1.02! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.145 -3.257 0.043 1.00 0.00 N ATOM 2 CA TYR A 1 -15.405 -2.147 0.699 1.00 0.00 C ATOM 3 C TYR A 1 -14.167 -1.759 -0.102 1.00 0.00 C ATOM 4 O TYR A 1 -13.698 -2.519 -0.950 1.00 0.00 O ATOM 5 CB TYR A 1 -15.005 -2.591 2.107 1.00 0.00 C ATOM 6 CG TYR A 1 -16.184 -2.835 3.020 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.000 -3.944 2.845 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.481 -1.956 4.055 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.081 -4.172 3.675 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.560 -2.177 4.889 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.357 -3.287 4.696 1.00 0.00 C ATOM 12 OH TYR A 1 -19.434 -3.515 5.524 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.857 -3.635 0.700 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.617 -2.901 -0.813 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.479 -4.012 -0.218 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.050 -1.270 0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.415 -3.505 2.037 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.363 -1.830 2.551 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.787 -4.640 2.047 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.859 -1.087 4.210 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -18.707 -5.039 3.525 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.779 -1.484 5.688 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.490 -2.800 6.192 1.00 0.00 H new ATOM 24 N THR A 2 -13.642 -0.570 0.172 1.00 0.00 N ATOM 25 CA THR A 2 -12.459 -0.076 -0.521 1.00 0.00 C ATOM 26 C THR A 2 -11.301 0.109 0.453 1.00 0.00 C ATOM 27 O THR A 2 -11.465 0.687 1.527 1.00 0.00 O ATOM 28 CB THR A 2 -12.775 1.247 -1.219 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.068 1.211 -1.797 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.793 1.594 -2.316 1.00 0.00 C ATOM 0 H THR A 2 -14.018 0.071 0.871 1.00 0.00 H new ATOM 0 HA THR A 2 -12.165 -0.812 -1.269 1.00 0.00 H new ATOM 0 HB THR A 2 -12.710 2.008 -0.441 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.253 2.067 -2.238 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.075 2.544 -2.770 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.791 1.676 -1.895 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.804 0.812 -3.075 1.00 0.00 H new ATOM 38 N ILE A 3 -10.128 -0.391 0.074 1.00 0.00 N ATOM 39 CA ILE A 3 -8.945 -0.285 0.920 1.00 0.00 C ATOM 40 C ILE A 3 -7.744 0.220 0.137 1.00 0.00 C ATOM 41 O ILE A 3 -7.506 -0.193 -0.998 1.00 0.00 O ATOM 42 CB ILE A 3 -8.595 -1.633 1.584 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.564 -1.910 2.724 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.159 -1.638 2.101 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.522 -3.338 3.223 1.00 0.00 C ATOM 0 H ILE A 3 -9.972 -0.872 -0.812 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.187 0.436 1.701 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.683 -2.419 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.339 -1.238 3.552 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.577 -1.680 2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.942 -2.601 2.563 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.473 -1.471 1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.035 -0.845 2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.239 -3.461 4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -9.777 -4.016 2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.520 -3.567 3.586 1.00 0.00 H new ATOM 57 N ALA A 4 -6.992 1.113 0.759 1.00 0.00 N ATOM 58 CA ALA A 4 -5.806 1.683 0.134 1.00 0.00 C ATOM 59 C ALA A 4 -4.538 1.240 0.856 1.00 0.00 C ATOM 60 O ALA A 4 -4.383 1.465 2.057 1.00 0.00 O ATOM 61 CB ALA A 4 -5.903 3.202 0.110 1.00 0.00 C ATOM 0 H ALA A 4 -7.181 1.461 1.699 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.752 1.317 -0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.011 3.616 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.784 3.501 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.984 3.578 1.130 1.00 0.00 H new ATOM 67 N ALA A 5 -3.635 0.606 0.116 1.00 0.00 N ATOM 68 CA ALA A 5 -2.379 0.128 0.683 1.00 0.00 C ATOM 69 C ALA A 5 -1.183 0.755 -0.028 1.00 0.00 C ATOM 70 O ALA A 5 -1.173 0.884 -1.252 1.00 0.00 O ATOM 71 CB ALA A 5 -2.312 -1.390 0.602 1.00 0.00 C ATOM 0 H ALA A 5 -3.749 0.411 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.340 0.427 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.370 -1.736 1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.143 -1.821 1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.375 -1.702 -0.441 1.00 0.00 H new ATOM 77 N LEU A 6 -0.176 1.145 0.748 1.00 0.00 N ATOM 78 CA LEU A 6 1.023 1.760 0.191 1.00 0.00 C ATOM 79 C LEU A 6 2.230 0.840 0.348 1.00 0.00 C ATOM 80 O LEU A 6 2.596 0.462 1.460 1.00 0.00 O ATOM 81 CB LEU A 6 1.297 3.101 0.874 1.00 0.00 C ATOM 82 CG LEU A 6 2.473 3.893 0.299 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.273 4.140 -1.189 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.649 5.210 1.045 1.00 0.00 C ATOM 0 H LEU A 6 -0.167 1.046 1.763 1.00 0.00 H new ATOM 0 HA LEU A 6 0.854 1.929 -0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.399 3.715 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.483 2.921 1.933 1.00 0.00 H new ATOM 0 HG LEU A 6 3.381 3.304 0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.119 4.705 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.201 3.185 -1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.355 4.707 -1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.490 5.759 0.621 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.742 5.806 0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.841 5.008 2.099 1.00 0.00 H new ATOM 96 N LEU A 7 2.845 0.485 -0.776 1.00 0.00 N ATOM 97 CA LEU A 7 4.011 -0.391 -0.764 1.00 0.00 C ATOM 98 C LEU A 7 5.264 0.381 -1.216 1.00 0.00 C ATOM 99 O LEU A 7 5.311 0.890 -2.336 1.00 0.00 O ATOM 100 CB LEU A 7 3.747 -1.605 -1.681 1.00 0.00 C ATOM 101 CG LEU A 7 2.543 -2.465 -1.291 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.489 -3.724 -2.141 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.598 -2.822 0.188 1.00 0.00 C ATOM 0 H LEU A 7 2.556 0.790 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 7 4.188 -0.749 0.250 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.602 -1.246 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.636 -2.235 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 7 1.636 -1.888 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.626 -4.323 -1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.402 -3.450 -3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.400 -4.303 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.734 -3.434 0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.512 -3.379 0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.588 -1.909 0.783 1.00 0.00 H new ATOM 115 N SER A 8 6.278 0.468 -0.339 1.00 0.00 N ATOM 116 CA SER A 8 7.496 1.169 -0.660 1.00 0.00 C ATOM 117 C SER A 8 8.611 0.172 -0.920 1.00 0.00 C ATOM 118 O SER A 8 9.152 -0.443 -0.001 1.00 0.00 O ATOM 119 CB SER A 8 7.888 2.104 0.486 1.00 0.00 C ATOM 120 OG SER A 8 7.431 1.605 1.731 1.00 0.00 O ATOM 0 H SER A 8 6.262 0.056 0.594 1.00 0.00 H new ATOM 0 HA SER A 8 7.333 1.766 -1.558 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.972 2.218 0.512 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.468 3.094 0.311 1.00 0.00 H new ATOM 0 HG SER A 8 7.696 2.220 2.447 1.00 0.00 H new ATOM 126 N PRO A 9 8.958 0.011 -2.192 1.00 0.00 N ATOM 127 CA PRO A 9 10.009 -0.907 -2.632 1.00 0.00 C ATOM 128 C PRO A 9 11.407 -0.376 -2.332 1.00 0.00 C ATOM 129 O PRO A 9 11.671 0.818 -2.470 1.00 0.00 O ATOM 130 CB PRO A 9 9.782 -0.999 -4.140 1.00 0.00 C ATOM 131 CG PRO A 9 9.126 0.288 -4.507 1.00 0.00 C ATOM 132 CD PRO A 9 8.312 0.708 -3.310 1.00 0.00 C ATOM 0 HA PRO A 9 9.957 -1.867 -2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.723 -1.129 -4.674 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.151 -1.851 -4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.869 1.045 -4.756 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.491 0.164 -5.384 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.330 1.789 -3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.267 0.417 -3.414 1.00 0.00 H new ATOM 140 N TYR A 10 12.299 -1.271 -1.919 1.00 0.00 N ATOM 141 CA TYR A 10 13.671 -0.897 -1.598 1.00 0.00 C ATOM 142 C TYR A 10 14.634 -1.370 -2.682 1.00 0.00 C ATOM 143 O TYR A 10 14.512 -2.484 -3.192 1.00 0.00 O ATOM 144 CB TYR A 10 14.076 -1.491 -0.247 1.00 0.00 C ATOM 145 CG TYR A 10 15.314 -0.861 0.349 1.00 0.00 C ATOM 146 CD1 TYR A 10 15.301 0.452 0.802 1.00 0.00 C ATOM 147 CD2 TYR A 10 16.497 -1.583 0.463 1.00 0.00 C ATOM 148 CE1 TYR A 10 16.431 1.029 1.350 1.00 0.00 C ATOM 149 CE2 TYR A 10 17.631 -1.013 1.009 1.00 0.00 C ATOM 150 CZ TYR A 10 17.593 0.292 1.452 1.00 0.00 C ATOM 151 OH TYR A 10 18.723 0.861 1.998 1.00 0.00 O ATOM 0 H TYR A 10 12.095 -2.263 -1.799 1.00 0.00 H new ATOM 0 HA TYR A 10 13.722 0.190 -1.543 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.248 -1.376 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.246 -2.561 -0.367 1.00 0.00 H new ATOM 0 HD1 TYR A 10 14.393 1.032 0.725 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.530 -2.606 0.119 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.405 2.052 1.697 1.00 0.00 H new ATOM 0 HE2 TYR A 10 18.543 -1.587 1.088 1.00 0.00 H new ATOM 0 HH TYR A 10 19.452 0.206 1.996 1.00 0.00 H new ATOM 161 N SER A 11 15.592 -0.516 -3.031 1.00 0.00 N ATOM 162 CA SER A 11 16.578 -0.847 -4.055 1.00 0.00 C ATOM 163 C SER A 11 15.898 -1.174 -5.381 1.00 0.00 C ATOM 164 O SER A 11 14.653 -1.104 -5.439 1.00 0.00 O ATOM 165 CB SER A 11 17.436 -2.031 -3.603 1.00 0.00 C ATOM 166 OG SER A 11 18.232 -2.520 -4.668 1.00 0.00 O ATOM 167 OXT SER A 11 16.618 -1.495 -6.350 1.00 0.00 O ATOM 0 H SER A 11 15.706 0.410 -2.620 1.00 0.00 H new ATOM 0 HA SER A 11 17.219 0.023 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.077 -1.725 -2.776 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.793 -2.828 -3.229 1.00 0.00 H new ATOM 0 HG SER A 11 17.987 -2.060 -5.498 1.00 0.00 H new TER 173 SER A 11