USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 PHE N :NH3+ -127:sc= 0.0598 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.269 -0.153 0.091 1.00 1.30 N ATOM 2 CA PHE A 1 2.033 -0.148 -1.151 1.00 3.00 C ATOM 3 C PHE A 1 1.165 -0.590 -2.325 1.00 50.44 C ATOM 4 O PHE A 1 0.019 -1.003 -2.144 1.00 71.03 O ATOM 5 CB PHE A 1 3.251 -1.066 -1.029 1.00 21.22 C ATOM 6 CG PHE A 1 3.089 -2.376 -1.747 1.00 10.44 C ATOM 7 CD1 PHE A 1 2.319 -3.390 -1.200 1.00 44.20 C ATOM 8 CD2 PHE A 1 3.707 -2.592 -2.968 1.00 33.32 C ATOM 9 CE1 PHE A 1 2.168 -4.596 -1.858 1.00 51.12 C ATOM 10 CE2 PHE A 1 3.558 -3.796 -3.631 1.00 4.13 C ATOM 11 CZ PHE A 1 2.789 -4.799 -3.075 1.00 21.43 C ATOM 0 H1 PHE A 1 1.355 0.774 0.555 1.00 1.30 H new ATOM 0 H2 PHE A 1 0.268 -0.344 -0.118 1.00 1.30 H new ATOM 0 H3 PHE A 1 1.638 -0.892 0.723 1.00 1.30 H new ATOM 0 HA PHE A 1 2.372 0.871 -1.336 1.00 3.00 H new ATOM 0 HB2 PHE A 1 4.126 -0.550 -1.424 1.00 21.22 H new ATOM 0 HB3 PHE A 1 3.445 -1.261 0.026 1.00 21.22 H new ATOM 0 HD1 PHE A 1 1.831 -3.236 -0.249 1.00 44.20 H new ATOM 0 HD2 PHE A 1 4.311 -1.812 -3.406 1.00 33.32 H new ATOM 0 HE1 PHE A 1 1.565 -5.379 -1.421 1.00 51.12 H new ATOM 0 HE2 PHE A 1 4.043 -3.952 -4.583 1.00 4.13 H new ATOM 0 HZ PHE A 1 2.673 -5.741 -3.591 1.00 21.43 H new ATOM 21 N LEU A 2 1.719 -0.499 -3.530 1.00 14.45 N ATOM 22 CA LEU A 2 0.996 -0.888 -4.735 1.00 52.04 C ATOM 23 C LEU A 2 1.581 -2.164 -5.333 1.00 51.50 C ATOM 24 O LEU A 2 2.717 -2.192 -5.806 1.00 23.30 O ATOM 25 CB LEU A 2 1.041 0.240 -5.768 1.00 3.04 C ATOM 26 CG LEU A 2 -0.173 1.168 -5.802 1.00 14.13 C ATOM 27 CD1 LEU A 2 -0.312 1.915 -4.484 1.00 45.12 C ATOM 28 CD2 LEU A 2 -0.065 2.146 -6.963 1.00 11.05 C ATOM 0 H LEU A 2 2.666 -0.159 -3.698 1.00 14.45 H new ATOM 0 HA LEU A 2 -0.041 -1.079 -4.460 1.00 52.04 H new ATOM 0 HB2 LEU A 2 1.929 0.843 -5.579 1.00 3.04 H new ATOM 0 HB3 LEU A 2 1.161 -0.204 -6.756 1.00 3.04 H new ATOM 0 HG LEU A 2 -1.066 0.560 -5.947 1.00 14.13 H new ATOM 0 HD11 LEU A 2 -1.182 2.571 -4.527 1.00 45.12 H new ATOM 0 HD12 LEU A 2 -0.437 1.199 -3.672 1.00 45.12 H new ATOM 0 HD13 LEU A 2 0.583 2.511 -4.307 1.00 45.12 H new ATOM 0 HD21 LEU A 2 -0.938 2.799 -6.971 1.00 11.05 H new ATOM 0 HD22 LEU A 2 0.837 2.748 -6.849 1.00 11.05 H new ATOM 0 HD23 LEU A 2 -0.016 1.593 -7.901 1.00 11.05 H new ATOM 40 N PRO A 3 0.787 -3.244 -5.314 1.00 70.53 N ATOM 41 CA PRO A 3 1.204 -4.542 -5.853 1.00 20.41 C ATOM 42 C PRO A 3 1.316 -4.530 -7.374 1.00 21.04 C ATOM 43 O PRO A 3 1.649 -5.543 -7.990 1.00 72.22 O ATOM 44 CB PRO A 3 0.086 -5.488 -5.407 1.00 14.52 C ATOM 45 CG PRO A 3 -1.106 -4.610 -5.236 1.00 72.23 C ATOM 46 CD PRO A 3 -0.579 -3.283 -4.766 1.00 53.42 C ATOM 0 HA PRO A 3 2.193 -4.831 -5.498 1.00 20.41 H new ATOM 0 HB2 PRO A 3 -0.097 -6.264 -6.151 1.00 14.52 H new ATOM 0 HB3 PRO A 3 0.343 -5.993 -4.476 1.00 14.52 H new ATOM 0 HG2 PRO A 3 -1.650 -4.504 -6.175 1.00 72.23 H new ATOM 0 HG3 PRO A 3 -1.801 -5.033 -4.511 1.00 72.23 H new ATOM 0 HD2 PRO A 3 -1.184 -2.456 -5.137 1.00 53.42 H new ATOM 0 HD3 PRO A 3 -0.578 -3.214 -3.678 1.00 53.42 H new ATOM 54 N LEU A 4 1.037 -3.378 -7.973 1.00 41.03 N ATOM 55 CA LEU A 4 1.107 -3.234 -9.423 1.00 42.52 C ATOM 56 C LEU A 4 2.477 -2.718 -9.853 1.00 54.35 C ATOM 57 O LEU A 4 2.913 -2.952 -10.981 1.00 54.20 O ATOM 58 CB LEU A 4 0.014 -2.283 -9.914 1.00 41.32 C ATOM 59 CG LEU A 4 -1.417 -2.642 -9.514 1.00 13.55 C ATOM 60 CD1 LEU A 4 -2.407 -1.680 -10.152 1.00 74.03 C ATOM 61 CD2 LEU A 4 -1.737 -4.077 -9.905 1.00 3.00 C ATOM 0 H LEU A 4 0.760 -2.530 -7.478 1.00 41.03 H new ATOM 0 HA LEU A 4 0.953 -4.216 -9.869 1.00 42.52 H new ATOM 0 HB2 LEU A 4 0.235 -1.283 -9.539 1.00 41.32 H new ATOM 0 HB3 LEU A 4 0.065 -2.234 -11.002 1.00 41.32 H new ATOM 0 HG LEU A 4 -1.503 -2.555 -8.431 1.00 13.55 H new ATOM 0 HD11 LEU A 4 -3.420 -1.951 -9.856 1.00 74.03 H new ATOM 0 HD12 LEU A 4 -2.192 -0.664 -9.821 1.00 74.03 H new ATOM 0 HD13 LEU A 4 -2.319 -1.734 -11.237 1.00 74.03 H new ATOM 0 HD21 LEU A 4 -2.760 -4.314 -9.612 1.00 3.00 H new ATOM 0 HD22 LEU A 4 -1.632 -4.192 -10.984 1.00 3.00 H new ATOM 0 HD23 LEU A 4 -1.048 -4.754 -9.399 1.00 3.00 H new ATOM 73 N ILE A 5 3.150 -2.017 -8.948 1.00 4.03 N ATOM 74 CA ILE A 5 4.472 -1.471 -9.233 1.00 33.41 C ATOM 75 C ILE A 5 5.510 -2.581 -9.357 1.00 32.45 C ATOM 76 O ILE A 5 6.416 -2.509 -10.186 1.00 12.14 O ATOM 77 CB ILE A 5 4.921 -0.483 -8.140 1.00 34.40 C ATOM 78 CG1 ILE A 5 5.572 -1.236 -6.978 1.00 21.00 C ATOM 79 CG2 ILE A 5 3.737 0.337 -7.650 1.00 3.45 C ATOM 80 CD1 ILE A 5 5.874 -0.359 -5.784 1.00 4.55 C ATOM 0 H ILE A 5 2.802 -1.813 -8.011 1.00 4.03 H new ATOM 0 HA ILE A 5 4.396 -0.940 -10.182 1.00 33.41 H new ATOM 0 HB ILE A 5 5.658 0.198 -8.566 1.00 34.40 H new ATOM 0 HG12 ILE A 5 4.913 -2.046 -6.666 1.00 21.00 H new ATOM 0 HG13 ILE A 5 6.498 -1.694 -7.326 1.00 21.00 H new ATOM 0 HG21 ILE A 5 4.070 1.031 -6.878 1.00 3.45 H new ATOM 0 HG22 ILE A 5 3.313 0.897 -8.483 1.00 3.45 H new ATOM 0 HG23 ILE A 5 2.979 -0.329 -7.237 1.00 3.45 H new ATOM 0 HD11 ILE A 5 6.334 -0.959 -4.999 1.00 4.55 H new ATOM 0 HD12 ILE A 5 6.558 0.436 -6.080 1.00 4.55 H new ATOM 0 HD13 ILE A 5 4.948 0.079 -5.411 1.00 4.55 H new ATOM 92 N GLY A 6 5.370 -3.611 -8.526 1.00 50.52 N ATOM 93 CA GLY A 6 6.302 -4.723 -8.560 1.00 14.33 C ATOM 94 C GLY A 6 5.978 -5.717 -9.657 1.00 32.44 C ATOM 95 O GLY A 6 6.792 -6.583 -9.979 1.00 50.43 O ATOM 0 H GLY A 6 4.628 -3.694 -7.831 1.00 50.52 H new ATOM 0 HA2 GLY A 6 7.313 -4.342 -8.706 1.00 14.33 H new ATOM 0 HA3 GLY A 6 6.290 -5.233 -7.597 1.00 14.33 H new ATOM 99 N ARG A 7 4.785 -5.596 -10.230 1.00 60.01 N ATOM 100 CA ARG A 7 4.354 -6.494 -11.295 1.00 44.20 C ATOM 101 C ARG A 7 4.525 -5.837 -12.662 1.00 23.32 C ATOM 102 O ARG A 7 4.813 -6.508 -13.653 1.00 24.30 O ATOM 103 CB ARG A 7 2.893 -6.898 -11.091 1.00 22.03 C ATOM 104 CG ARG A 7 2.166 -7.228 -12.384 1.00 11.21 C ATOM 105 CD ARG A 7 1.455 -6.008 -12.950 1.00 32.54 C ATOM 106 NE ARG A 7 0.115 -6.332 -13.434 1.00 45.31 N ATOM 107 CZ ARG A 7 -0.555 -5.579 -14.299 1.00 45.14 C ATOM 108 NH1 ARG A 7 -0.013 -4.466 -14.773 1.00 45.43 N ATOM 109 NH2 ARG A 7 -1.769 -5.940 -14.693 1.00 13.30 N ATOM 0 H ARG A 7 4.100 -4.885 -9.975 1.00 60.01 H new ATOM 0 HA ARG A 7 4.979 -7.386 -11.259 1.00 44.20 H new ATOM 0 HB2 ARG A 7 2.853 -7.764 -10.431 1.00 22.03 H new ATOM 0 HB3 ARG A 7 2.368 -6.087 -10.586 1.00 22.03 H new ATOM 0 HG2 ARG A 7 2.878 -7.608 -13.116 1.00 11.21 H new ATOM 0 HG3 ARG A 7 1.441 -8.022 -12.203 1.00 11.21 H new ATOM 0 HD2 ARG A 7 1.387 -5.239 -12.181 1.00 32.54 H new ATOM 0 HD3 ARG A 7 2.045 -5.591 -13.766 1.00 32.54 H new ATOM 0 HE ARG A 7 -0.330 -7.182 -13.089 1.00 45.31 H new ATOM 0 HH11 ARG A 7 0.921 -4.186 -14.474 1.00 45.43 H new ATOM 0 HH12 ARG A 7 -0.530 -3.890 -15.437 1.00 45.43 H new ATOM 0 HH21 ARG A 7 -2.189 -6.797 -14.332 1.00 13.30 H new ATOM 0 HH22 ARG A 7 -2.283 -5.361 -15.357 1.00 13.30 H new ATOM 123 N VAL A 8 4.345 -4.521 -12.707 1.00 61.01 N ATOM 124 CA VAL A 8 4.480 -3.773 -13.952 1.00 33.34 C ATOM 125 C VAL A 8 5.750 -4.169 -14.696 1.00 31.40 C ATOM 126 O VAL A 8 5.805 -4.115 -15.925 1.00 73.34 O ATOM 127 CB VAL A 8 4.501 -2.255 -13.695 1.00 12.25 C ATOM 128 CG1 VAL A 8 5.769 -1.856 -12.956 1.00 1.33 C ATOM 129 CG2 VAL A 8 4.374 -1.491 -15.004 1.00 62.42 C ATOM 0 H VAL A 8 4.105 -3.951 -11.896 1.00 61.01 H new ATOM 0 HA VAL A 8 3.612 -4.018 -14.564 1.00 33.34 H new ATOM 0 HB VAL A 8 3.648 -1.999 -13.067 1.00 12.25 H new ATOM 0 HG11 VAL A 8 5.766 -0.780 -12.783 1.00 1.33 H new ATOM 0 HG12 VAL A 8 5.812 -2.377 -11.999 1.00 1.33 H new ATOM 0 HG13 VAL A 8 6.639 -2.125 -13.555 1.00 1.33 H new ATOM 0 HG21 VAL A 8 4.391 -0.420 -14.803 1.00 62.42 H new ATOM 0 HG22 VAL A 8 5.206 -1.750 -15.659 1.00 62.42 H new ATOM 0 HG23 VAL A 8 3.434 -1.755 -15.489 1.00 62.42 H new ATOM 139 N LEU A 9 6.770 -4.568 -13.944 1.00 34.21 N ATOM 140 CA LEU A 9 8.041 -4.975 -14.532 1.00 42.32 C ATOM 141 C LEU A 9 7.832 -6.058 -15.585 1.00 62.32 C ATOM 142 O LEU A 9 8.434 -6.019 -16.658 1.00 71.33 O ATOM 143 CB LEU A 9 8.990 -5.481 -13.444 1.00 42.25 C ATOM 144 CG LEU A 9 9.695 -4.406 -12.615 1.00 72.44 C ATOM 145 CD1 LEU A 9 10.477 -3.464 -13.517 1.00 21.11 C ATOM 146 CD2 LEU A 9 8.687 -3.633 -11.778 1.00 51.52 C ATOM 0 H LEU A 9 6.741 -4.618 -12.926 1.00 34.21 H new ATOM 0 HA LEU A 9 8.484 -4.105 -15.016 1.00 42.32 H new ATOM 0 HB2 LEU A 9 8.425 -6.122 -12.767 1.00 42.25 H new ATOM 0 HB3 LEU A 9 9.750 -6.105 -13.914 1.00 42.25 H new ATOM 0 HG LEU A 9 10.397 -4.896 -11.941 1.00 72.44 H new ATOM 0 HD11 LEU A 9 10.972 -2.706 -12.910 1.00 21.11 H new ATOM 0 HD12 LEU A 9 11.225 -4.030 -14.072 1.00 21.11 H new ATOM 0 HD13 LEU A 9 9.795 -2.980 -14.216 1.00 21.11 H new ATOM 0 HD21 LEU A 9 9.206 -2.872 -11.195 1.00 51.52 H new ATOM 0 HD22 LEU A 9 7.960 -3.154 -12.434 1.00 51.52 H new ATOM 0 HD23 LEU A 9 8.172 -4.318 -11.105 1.00 51.52 H new ATOM 158 N SER A 10 6.974 -7.024 -15.271 1.00 50.44 N ATOM 159 CA SER A 10 6.686 -8.119 -16.190 1.00 24.11 C ATOM 160 C SER A 10 5.340 -7.912 -16.878 1.00 24.23 C ATOM 161 O SER A 10 5.136 -8.347 -18.010 1.00 71.21 O ATOM 162 CB SER A 10 6.690 -9.454 -15.442 1.00 40.21 C ATOM 163 OG SER A 10 7.977 -9.746 -14.927 1.00 23.13 O ATOM 0 H SER A 10 6.466 -7.070 -14.387 1.00 50.44 H new ATOM 0 HA SER A 10 7.465 -8.135 -16.953 1.00 24.11 H new ATOM 0 HB2 SER A 10 5.968 -9.420 -14.626 1.00 40.21 H new ATOM 0 HB3 SER A 10 6.374 -10.252 -16.114 1.00 40.21 H new ATOM 0 HG SER A 10 7.953 -10.603 -14.452 1.00 23.13 H new ATOM 169 N GLY A 11 4.424 -7.244 -16.183 1.00 44.12 N ATOM 170 CA GLY A 11 3.109 -6.990 -16.742 1.00 21.43 C ATOM 171 C GLY A 11 3.156 -6.058 -17.936 1.00 1.44 C ATOM 172 O GLY A 11 2.270 -6.088 -18.790 1.00 42.23 O ATOM 0 H GLY A 11 4.569 -6.874 -15.243 1.00 44.12 H new ATOM 0 HA2 GLY A 11 2.656 -7.935 -17.041 1.00 21.43 H new ATOM 0 HA3 GLY A 11 2.468 -6.558 -15.973 1.00 21.43 H new ATOM 176 N ILE A 12 4.191 -5.226 -17.994 1.00 54.21 N ATOM 177 CA ILE A 12 4.348 -4.280 -19.092 1.00 5.12 C ATOM 178 C ILE A 12 4.959 -4.955 -20.315 1.00 41.34 C ATOM 179 O ILE A 12 4.706 -4.551 -21.451 1.00 64.25 O ATOM 180 CB ILE A 12 5.232 -3.086 -18.684 1.00 33.14 C ATOM 181 CG1 ILE A 12 5.070 -1.939 -19.683 1.00 0.20 C ATOM 182 CG2 ILE A 12 6.689 -3.513 -18.590 1.00 50.11 C ATOM 183 CD1 ILE A 12 5.496 -0.595 -19.134 1.00 62.14 C ATOM 0 H ILE A 12 4.932 -5.188 -17.294 1.00 54.21 H new ATOM 0 HA ILE A 12 3.351 -3.916 -19.340 1.00 5.12 H new ATOM 0 HB ILE A 12 4.913 -2.735 -17.702 1.00 33.14 H new ATOM 0 HG12 ILE A 12 5.655 -2.160 -20.576 1.00 0.20 H new ATOM 0 HG13 ILE A 12 4.026 -1.882 -19.992 1.00 0.20 H new ATOM 0 HG21 ILE A 12 7.301 -2.658 -18.301 1.00 50.11 H new ATOM 0 HG22 ILE A 12 6.790 -4.301 -17.843 1.00 50.11 H new ATOM 0 HG23 ILE A 12 7.022 -3.886 -19.558 1.00 50.11 H new ATOM 0 HD11 ILE A 12 5.354 0.171 -19.896 1.00 62.14 H new ATOM 0 HD12 ILE A 12 4.894 -0.352 -18.259 1.00 62.14 H new ATOM 0 HD13 ILE A 12 6.548 -0.634 -18.851 1.00 62.14 H new