USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 LEU N :NH3+ 174:sc= -0.537 (180deg=-0.629) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.0474 K(o=-0.047,f=-0.87) USER MOD Single : A 5 GLN : amide:sc= -0.063 K(o=-0.063,f=-1.9!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.324 -1.677 2.648 1.00 52.42 N ATOM 2 CA LEU A 1 4.719 -0.847 1.514 1.00 35.53 C ATOM 3 C LEU A 1 5.200 -1.709 0.351 1.00 53.30 C ATOM 4 O LEU A 1 5.578 -2.865 0.536 1.00 53.21 O ATOM 5 CB LEU A 1 5.820 0.129 1.931 1.00 51.04 C ATOM 6 CG LEU A 1 7.047 -0.490 2.600 1.00 5.42 C ATOM 7 CD1 LEU A 1 8.308 0.262 2.203 1.00 42.33 C ATOM 8 CD2 LEU A 1 6.883 -0.496 4.113 1.00 21.50 C ATOM 0 H1 LEU A 1 4.097 -1.069 3.461 1.00 52.42 H new ATOM 0 H2 LEU A 1 3.487 -2.239 2.392 1.00 52.42 H new ATOM 0 H3 LEU A 1 5.106 -2.315 2.900 1.00 52.42 H new ATOM 0 HA LEU A 1 3.847 -0.282 1.186 1.00 35.53 H new ATOM 0 HB2 LEU A 1 6.149 0.674 1.046 1.00 51.04 H new ATOM 0 HB3 LEU A 1 5.389 0.861 2.614 1.00 51.04 H new ATOM 0 HG LEU A 1 7.141 -1.521 2.260 1.00 5.42 H new ATOM 0 HD11 LEU A 1 9.171 -0.193 2.689 1.00 42.33 H new ATOM 0 HD12 LEU A 1 8.434 0.215 1.121 1.00 42.33 H new ATOM 0 HD13 LEU A 1 8.224 1.303 2.514 1.00 42.33 H new ATOM 0 HD21 LEU A 1 7.766 -0.940 4.573 1.00 21.50 H new ATOM 0 HD22 LEU A 1 6.764 0.527 4.470 1.00 21.50 H new ATOM 0 HD23 LEU A 1 6.002 -1.079 4.381 1.00 21.50 H new ATOM 20 N GLY A 2 5.185 -1.136 -0.849 1.00 13.11 N ATOM 21 CA GLY A 2 5.624 -1.865 -2.024 1.00 52.24 C ATOM 22 C GLY A 2 6.089 -0.946 -3.136 1.00 45.42 C ATOM 23 O GLY A 2 5.915 -1.251 -4.316 1.00 4.05 O ATOM 0 H GLY A 2 4.877 -0.180 -1.028 1.00 13.11 H new ATOM 0 HA2 GLY A 2 6.437 -2.537 -1.748 1.00 52.24 H new ATOM 0 HA3 GLY A 2 4.806 -2.487 -2.389 1.00 52.24 H new ATOM 27 N GLN A 3 6.681 0.183 -2.760 1.00 3.34 N ATOM 28 CA GLN A 3 7.171 1.151 -3.735 1.00 32.33 C ATOM 29 C GLN A 3 8.616 1.537 -3.439 1.00 43.35 C ATOM 30 O GLN A 3 9.050 2.643 -3.762 1.00 25.31 O ATOM 31 CB GLN A 3 6.286 2.399 -3.735 1.00 24.25 C ATOM 32 CG GLN A 3 4.838 2.118 -4.103 1.00 4.33 C ATOM 33 CD GLN A 3 4.404 2.847 -5.359 1.00 40.20 C ATOM 34 OE1 GLN A 3 4.049 4.026 -5.316 1.00 23.43 O ATOM 35 NE2 GLN A 3 4.430 2.149 -6.488 1.00 33.50 N ATOM 0 H GLN A 3 6.833 0.450 -1.787 1.00 3.34 H new ATOM 0 HA GLN A 3 7.133 0.688 -4.721 1.00 32.33 H new ATOM 0 HB2 GLN A 3 6.319 2.857 -2.747 1.00 24.25 H new ATOM 0 HB3 GLN A 3 6.696 3.125 -4.437 1.00 24.25 H new ATOM 0 HG2 GLN A 3 4.705 1.046 -4.245 1.00 4.33 H new ATOM 0 HG3 GLN A 3 4.193 2.412 -3.275 1.00 4.33 H new ATOM 0 HE21 GLN A 3 4.731 1.174 -6.478 1.00 33.50 H new ATOM 0 HE22 GLN A 3 4.149 2.587 -7.365 1.00 33.50 H new ATOM 44 N GLN A 4 9.355 0.620 -2.825 1.00 23.45 N ATOM 45 CA GLN A 4 10.752 0.866 -2.485 1.00 52.02 C ATOM 46 C GLN A 4 11.539 1.317 -3.711 1.00 55.53 C ATOM 47 O GLN A 4 11.184 0.988 -4.843 1.00 0.12 O ATOM 48 CB GLN A 4 11.385 -0.395 -1.894 1.00 41.30 C ATOM 49 CG GLN A 4 11.272 -1.613 -2.796 1.00 55.11 C ATOM 50 CD GLN A 4 11.488 -2.914 -2.049 1.00 73.43 C ATOM 51 OE1 GLN A 4 11.045 -3.071 -0.911 1.00 70.21 O ATOM 52 NE2 GLN A 4 12.171 -3.857 -2.688 1.00 4.04 N ATOM 0 H GLN A 4 9.010 -0.301 -2.552 1.00 23.45 H new ATOM 0 HA GLN A 4 10.784 1.663 -1.742 1.00 52.02 H new ATOM 0 HB2 GLN A 4 12.438 -0.201 -1.690 1.00 41.30 H new ATOM 0 HB3 GLN A 4 10.910 -0.616 -0.938 1.00 41.30 H new ATOM 0 HG2 GLN A 4 10.287 -1.625 -3.262 1.00 55.11 H new ATOM 0 HG3 GLN A 4 12.004 -1.534 -3.600 1.00 55.11 H new ATOM 0 HE21 GLN A 4 12.520 -3.684 -3.631 1.00 4.04 H new ATOM 0 HE22 GLN A 4 12.347 -4.754 -2.236 1.00 4.04 H new ATOM 61 N GLN A 5 12.607 2.073 -3.478 1.00 33.03 N ATOM 62 CA GLN A 5 13.443 2.570 -4.564 1.00 55.21 C ATOM 63 C GLN A 5 14.789 1.855 -4.586 1.00 62.32 C ATOM 64 O GLN A 5 15.218 1.256 -3.599 1.00 52.14 O ATOM 65 CB GLN A 5 13.655 4.078 -4.423 1.00 41.40 C ATOM 66 CG GLN A 5 12.763 4.906 -5.333 1.00 54.53 C ATOM 67 CD GLN A 5 11.373 5.109 -4.762 1.00 23.24 C ATOM 68 OE1 GLN A 5 11.094 4.722 -3.626 1.00 42.42 O ATOM 69 NE2 GLN A 5 10.493 5.718 -5.547 1.00 75.31 N ATOM 0 H GLN A 5 12.914 2.355 -2.547 1.00 33.03 H new ATOM 0 HA GLN A 5 12.931 2.369 -5.505 1.00 55.21 H new ATOM 0 HB2 GLN A 5 13.472 4.367 -3.388 1.00 41.40 H new ATOM 0 HB3 GLN A 5 14.697 4.312 -4.640 1.00 41.40 H new ATOM 0 HG2 GLN A 5 13.227 5.878 -5.504 1.00 54.53 H new ATOM 0 HG3 GLN A 5 12.685 4.415 -6.303 1.00 54.53 H new ATOM 0 HE21 GLN A 5 10.767 6.022 -6.481 1.00 75.31 H new ATOM 0 HE22 GLN A 5 9.542 5.882 -5.216 1.00 75.31 H new ATOM 78 N PRO A 6 15.474 1.916 -5.738 1.00 53.30 N ATOM 79 CA PRO A 6 16.782 1.280 -5.916 1.00 62.23 C ATOM 80 C PRO A 6 17.878 1.973 -5.114 1.00 42.12 C ATOM 81 O PRO A 6 17.784 3.163 -4.816 1.00 15.21 O ATOM 82 CB PRO A 6 17.045 1.424 -7.417 1.00 43.23 C ATOM 83 CG PRO A 6 16.247 2.612 -7.829 1.00 53.43 C ATOM 84 CD PRO A 6 15.023 2.613 -6.955 1.00 24.51 C ATOM 0 HA PRO A 6 16.784 0.248 -5.566 1.00 62.23 H new ATOM 0 HB2 PRO A 6 18.106 1.570 -7.621 1.00 43.23 H new ATOM 0 HB3 PRO A 6 16.736 0.531 -7.961 1.00 43.23 H new ATOM 0 HG2 PRO A 6 16.820 3.530 -7.700 1.00 53.43 H new ATOM 0 HG3 PRO A 6 15.974 2.552 -8.883 1.00 53.43 H new ATOM 0 HD2 PRO A 6 14.686 3.626 -6.736 1.00 24.51 H new ATOM 0 HD3 PRO A 6 14.190 2.095 -7.430 1.00 24.51 H new ATOM 92 N ALA A 7 18.918 1.221 -4.768 1.00 71.05 N ATOM 93 CA ALA A 7 20.033 1.764 -4.003 1.00 50.41 C ATOM 94 C ALA A 7 21.214 0.800 -3.994 1.00 21.03 C ATOM 95 O ALA A 7 21.073 -0.395 -4.253 1.00 33.30 O ATOM 96 CB ALA A 7 19.594 2.078 -2.581 1.00 33.15 C ATOM 0 H ALA A 7 19.011 0.233 -5.006 1.00 71.05 H new ATOM 0 HA ALA A 7 20.356 2.687 -4.484 1.00 50.41 H new ATOM 0 HB1 ALA A 7 20.437 2.483 -2.021 1.00 33.15 H new ATOM 0 HB2 ALA A 7 18.787 2.811 -2.603 1.00 33.15 H new ATOM 0 HB3 ALA A 7 19.243 1.166 -2.099 1.00 33.15 H new ATOM 102 N PRO A 8 22.408 1.329 -3.689 1.00 25.23 N ATOM 103 CA PRO A 8 23.638 0.532 -3.638 1.00 74.55 C ATOM 104 C PRO A 8 23.654 -0.434 -2.459 1.00 23.43 C ATOM 105 O PRO A 8 22.833 -0.351 -1.545 1.00 42.41 O ATOM 106 CB PRO A 8 24.737 1.585 -3.483 1.00 24.21 C ATOM 107 CG PRO A 8 24.060 2.748 -2.845 1.00 2.24 C ATOM 108 CD PRO A 8 22.651 2.746 -3.369 1.00 32.53 C ATOM 0 HA PRO A 8 23.753 -0.097 -4.521 1.00 74.55 H new ATOM 0 HB2 PRO A 8 25.555 1.215 -2.865 1.00 24.21 H new ATOM 0 HB3 PRO A 8 25.164 1.856 -4.448 1.00 24.21 H new ATOM 0 HG2 PRO A 8 24.072 2.659 -1.759 1.00 2.24 H new ATOM 0 HG3 PRO A 8 24.568 3.680 -3.094 1.00 2.24 H new ATOM 0 HD2 PRO A 8 21.945 3.117 -2.626 1.00 32.53 H new ATOM 0 HD3 PRO A 8 22.549 3.380 -4.250 1.00 32.53 H new ATOM 116 N PRO A 9 24.611 -1.374 -2.476 1.00 23.13 N ATOM 117 CA PRO A 9 24.758 -2.374 -1.413 1.00 43.54 C ATOM 118 C PRO A 9 25.246 -1.761 -0.105 1.00 21.21 C ATOM 119 O PRO A 9 26.192 -0.974 -0.093 1.00 21.22 O ATOM 120 CB PRO A 9 25.806 -3.338 -1.976 1.00 12.41 C ATOM 121 CG PRO A 9 26.592 -2.521 -2.943 1.00 14.01 C ATOM 122 CD PRO A 9 25.624 -1.533 -3.533 1.00 52.00 C ATOM 0 HA PRO A 9 23.809 -2.851 -1.167 1.00 43.54 H new ATOM 0 HB2 PRO A 9 26.442 -3.737 -1.186 1.00 12.41 H new ATOM 0 HB3 PRO A 9 25.337 -4.190 -2.468 1.00 12.41 H new ATOM 0 HG2 PRO A 9 27.415 -2.010 -2.444 1.00 14.01 H new ATOM 0 HG3 PRO A 9 27.030 -3.149 -3.719 1.00 14.01 H new ATOM 0 HD2 PRO A 9 26.110 -0.586 -3.769 1.00 52.00 H new ATOM 0 HD3 PRO A 9 25.184 -1.905 -4.458 1.00 52.00 H new ATOM 130 N GLN A 10 24.595 -2.128 0.994 1.00 74.20 N ATOM 131 CA GLN A 10 24.963 -1.614 2.308 1.00 42.24 C ATOM 132 C GLN A 10 26.395 -2.003 2.663 1.00 55.45 C ATOM 133 O GLN A 10 26.756 -3.178 2.621 1.00 61.22 O ATOM 134 CB GLN A 10 24.000 -2.140 3.373 1.00 1.12 C ATOM 135 CG GLN A 10 23.752 -1.158 4.507 1.00 72.11 C ATOM 136 CD GLN A 10 23.603 -1.844 5.851 1.00 41.23 C ATOM 137 OE1 GLN A 10 24.531 -1.857 6.660 1.00 63.52 O ATOM 138 NE2 GLN A 10 22.431 -2.418 6.096 1.00 2.23 N ATOM 0 H GLN A 10 23.810 -2.779 1.001 1.00 74.20 H new ATOM 0 HA GLN A 10 24.899 -0.526 2.276 1.00 42.24 H new ATOM 0 HB2 GLN A 10 23.048 -2.385 2.901 1.00 1.12 H new ATOM 0 HB3 GLN A 10 24.399 -3.066 3.786 1.00 1.12 H new ATOM 0 HG2 GLN A 10 24.578 -0.448 4.555 1.00 72.11 H new ATOM 0 HG3 GLN A 10 22.850 -0.584 4.295 1.00 72.11 H new ATOM 0 HE21 GLN A 10 21.690 -2.383 5.396 1.00 2.23 H new ATOM 0 HE22 GLN A 10 22.272 -2.894 6.984 1.00 2.23 H new ATOM 147 N GLN A 11 27.204 -1.007 3.011 1.00 72.42 N ATOM 148 CA GLN A 11 28.596 -1.246 3.372 1.00 61.42 C ATOM 149 C GLN A 11 29.103 -0.172 4.328 1.00 34.04 C ATOM 150 O GLN A 11 28.535 0.915 4.437 1.00 74.12 O ATOM 151 CB GLN A 11 29.471 -1.283 2.118 1.00 41.14 C ATOM 152 CG GLN A 11 29.618 -2.672 1.518 1.00 33.23 C ATOM 153 CD GLN A 11 30.838 -2.798 0.628 1.00 51.24 C ATOM 154 OE1 GLN A 11 31.964 -2.547 1.059 1.00 72.05 O ATOM 155 NE2 GLN A 11 30.621 -3.188 -0.623 1.00 32.10 N ATOM 0 H GLN A 11 26.920 -0.028 3.050 1.00 72.42 H new ATOM 0 HA GLN A 11 28.653 -2.211 3.875 1.00 61.42 H new ATOM 0 HB2 GLN A 11 29.045 -0.616 1.368 1.00 41.14 H new ATOM 0 HB3 GLN A 11 30.460 -0.896 2.364 1.00 41.14 H new ATOM 0 HG2 GLN A 11 29.682 -3.406 2.322 1.00 33.23 H new ATOM 0 HG3 GLN A 11 28.725 -2.910 0.940 1.00 33.23 H new ATOM 0 HE21 GLN A 11 29.671 -3.386 -0.938 1.00 32.10 H new ATOM 0 HE22 GLN A 11 31.404 -3.290 -1.269 1.00 32.10 H new ATOM 164 N PRO A 12 30.197 -0.481 5.040 1.00 13.12 N ATOM 165 CA PRO A 12 30.804 0.445 6.000 1.00 11.45 C ATOM 166 C PRO A 12 31.465 1.638 5.317 1.00 22.53 C ATOM 167 O PRO A 12 31.819 1.573 4.140 1.00 73.13 O ATOM 168 CB PRO A 12 31.853 -0.415 6.708 1.00 25.14 C ATOM 169 CG PRO A 12 32.191 -1.485 5.728 1.00 54.44 C ATOM 170 CD PRO A 12 30.926 -1.758 4.962 1.00 54.01 C ATOM 0 HA PRO A 12 30.063 0.878 6.673 1.00 11.45 H new ATOM 0 HB2 PRO A 12 32.733 0.172 6.972 1.00 25.14 H new ATOM 0 HB3 PRO A 12 31.460 -0.836 7.634 1.00 25.14 H new ATOM 0 HG2 PRO A 12 32.990 -1.164 5.060 1.00 54.44 H new ATOM 0 HG3 PRO A 12 32.541 -2.383 6.236 1.00 54.44 H new ATOM 0 HD2 PRO A 12 31.134 -2.039 3.930 1.00 54.01 H new ATOM 0 HD3 PRO A 12 30.356 -2.574 5.406 1.00 54.01 H new ATOM 178 N TYR A 13 31.630 2.724 6.063 1.00 11.22 N ATOM 179 CA TYR A 13 32.247 3.932 5.528 1.00 3.04 C ATOM 180 C TYR A 13 33.759 3.909 5.735 1.00 33.41 C ATOM 181 O TYR A 13 34.258 3.273 6.662 1.00 3.30 O ATOM 182 CB TYR A 13 31.650 5.173 6.193 1.00 14.04 C ATOM 183 CG TYR A 13 31.113 6.188 5.210 1.00 51.14 C ATOM 184 CD1 TYR A 13 29.767 6.534 5.203 1.00 21.02 C ATOM 185 CD2 TYR A 13 31.951 6.800 4.286 1.00 0.41 C ATOM 186 CE1 TYR A 13 29.272 7.460 4.306 1.00 40.42 C ATOM 187 CE2 TYR A 13 31.465 7.729 3.386 1.00 30.11 C ATOM 188 CZ TYR A 13 30.125 8.055 3.400 1.00 51.33 C ATOM 189 OH TYR A 13 29.637 8.979 2.504 1.00 73.32 O ATOM 0 H TYR A 13 31.345 2.793 7.040 1.00 11.22 H new ATOM 0 HA TYR A 13 32.045 3.969 4.458 1.00 3.04 H new ATOM 0 HB2 TYR A 13 30.845 4.865 6.861 1.00 14.04 H new ATOM 0 HB3 TYR A 13 32.413 5.646 6.811 1.00 14.04 H new ATOM 0 HD1 TYR A 13 29.096 6.071 5.911 1.00 21.02 H new ATOM 0 HD2 TYR A 13 33.000 6.545 4.271 1.00 0.41 H new ATOM 0 HE1 TYR A 13 28.223 7.717 4.314 1.00 40.42 H new ATOM 0 HE2 TYR A 13 32.131 8.197 2.676 1.00 30.11 H new ATOM 0 HH TYR A 13 30.368 9.303 1.937 1.00 73.32 H new TER 199 TYR A 13