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+ 175:sc= -0.756 (180deg=-0.854) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.0176 X(o=-0.018,f=-0.16) USER MOD Single : A 10 GLN : amide:sc= -0.214 K(o=-0.21,f=-1) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.690 1.137 4.530 1.00 34.30 N ATOM 2 CA LEU A 1 7.988 1.199 3.103 1.00 13.54 C ATOM 3 C LEU A 1 6.704 1.248 2.280 1.00 3.15 C ATOM 4 O LEU A 1 5.603 1.234 2.828 1.00 32.01 O ATOM 5 CB LEU A 1 8.830 -0.007 2.685 1.00 41.23 C ATOM 6 CG LEU A 1 8.292 -1.377 3.097 1.00 34.25 C ATOM 7 CD1 LEU A 1 8.632 -2.423 2.047 1.00 51.21 C ATOM 8 CD2 LEU A 1 8.848 -1.782 4.455 1.00 15.20 C ATOM 0 H1 LEU A 1 8.574 1.019 5.065 1.00 34.30 H new ATOM 0 H2 LEU A 1 7.222 2.017 4.825 1.00 34.30 H new ATOM 0 H3 LEU A 1 7.061 0.330 4.719 1.00 34.30 H new ATOM 0 HA LEU A 1 8.553 2.112 2.914 1.00 13.54 H new ATOM 0 HB2 LEU A 1 8.936 0.008 1.600 1.00 41.23 H new ATOM 0 HB3 LEU A 1 9.829 0.110 3.105 1.00 41.23 H new ATOM 0 HG LEU A 1 7.207 -1.311 3.175 1.00 34.25 H new ATOM 0 HD11 LEU A 1 8.241 -3.392 2.358 1.00 51.21 H new ATOM 0 HD12 LEU A 1 8.185 -2.140 1.094 1.00 51.21 H new ATOM 0 HD13 LEU A 1 9.714 -2.488 1.935 1.00 51.21 H new ATOM 0 HD21 LEU A 1 8.454 -2.760 4.732 1.00 15.20 H new ATOM 0 HD22 LEU A 1 9.936 -1.830 4.403 1.00 15.20 H new ATOM 0 HD23 LEU A 1 8.553 -1.046 5.203 1.00 15.20 H new ATOM 20 N GLY A 2 6.855 1.304 0.961 1.00 63.55 N ATOM 21 CA GLY A 2 5.700 1.351 0.083 1.00 2.12 C ATOM 22 C GLY A 2 6.044 1.866 -1.300 1.00 51.43 C ATOM 23 O GLY A 2 5.371 1.537 -2.277 1.00 20.35 O ATOM 0 H GLY A 2 7.757 1.318 0.484 1.00 63.55 H new ATOM 0 HA2 GLY A 2 5.270 0.353 -0.001 1.00 2.12 H new ATOM 0 HA3 GLY A 2 4.936 1.990 0.526 1.00 2.12 H new ATOM 27 N GLN A 3 7.093 2.678 -1.384 1.00 13.51 N ATOM 28 CA GLN A 3 7.522 3.242 -2.658 1.00 41.03 C ATOM 29 C GLN A 3 9.038 3.159 -2.807 1.00 53.31 C ATOM 30 O GLN A 3 9.644 3.957 -3.521 1.00 65.13 O ATOM 31 CB GLN A 3 7.065 4.697 -2.777 1.00 31.04 C ATOM 32 CG GLN A 3 6.238 4.976 -4.022 1.00 25.33 C ATOM 33 CD GLN A 3 6.662 6.247 -4.730 1.00 52.25 C ATOM 34 OE1 GLN A 3 6.139 7.328 -4.457 1.00 30.25 O ATOM 35 NE2 GLN A 3 7.614 6.125 -5.648 1.00 71.20 N ATOM 0 H GLN A 3 7.661 2.960 -0.585 1.00 13.51 H new ATOM 0 HA GLN A 3 7.064 2.659 -3.457 1.00 41.03 H new ATOM 0 HB2 GLN A 3 6.479 4.958 -1.896 1.00 31.04 H new ATOM 0 HB3 GLN A 3 7.941 5.345 -2.780 1.00 31.04 H new ATOM 0 HG2 GLN A 3 6.327 4.135 -4.709 1.00 25.33 H new ATOM 0 HG3 GLN A 3 5.186 5.052 -3.746 1.00 25.33 H new ATOM 0 HE21 GLN A 3 8.020 5.210 -5.843 1.00 71.20 H new ATOM 0 HE22 GLN A 3 7.939 6.946 -6.158 1.00 71.20 H new ATOM 44 N GLN A 4 9.642 2.190 -2.128 1.00 30.31 N ATOM 45 CA GLN A 4 11.087 2.004 -2.184 1.00 42.43 C ATOM 46 C GLN A 4 11.461 0.950 -3.221 1.00 34.32 C ATOM 47 O GLN A 4 10.856 -0.121 -3.275 1.00 41.23 O ATOM 48 CB GLN A 4 11.625 1.599 -0.811 1.00 13.43 C ATOM 49 CG GLN A 4 13.140 1.657 -0.709 1.00 43.12 C ATOM 50 CD GLN A 4 13.730 0.418 -0.065 1.00 73.21 C ATOM 51 OE1 GLN A 4 14.141 0.443 1.095 1.00 10.03 O ATOM 52 NE2 GLN A 4 13.774 -0.676 -0.816 1.00 72.24 N ATOM 0 H GLN A 4 9.153 1.521 -1.533 1.00 30.31 H new ATOM 0 HA GLN A 4 11.538 2.952 -2.477 1.00 42.43 H new ATOM 0 HB2 GLN A 4 11.193 2.253 -0.054 1.00 13.43 H new ATOM 0 HB3 GLN A 4 11.293 0.586 -0.584 1.00 13.43 H new ATOM 0 HG2 GLN A 4 13.563 1.780 -1.706 1.00 43.12 H new ATOM 0 HG3 GLN A 4 13.428 2.535 -0.130 1.00 43.12 H new ATOM 0 HE21 GLN A 4 13.422 -0.652 -1.773 1.00 72.24 H new ATOM 0 HE22 GLN A 4 14.160 -1.540 -0.436 1.00 72.24 H new ATOM 61 N GLN A 5 12.460 1.260 -4.041 1.00 14.54 N ATOM 62 CA GLN A 5 12.912 0.339 -5.076 1.00 62.00 C ATOM 63 C GLN A 5 14.149 -0.428 -4.619 1.00 73.24 C ATOM 64 O GLN A 5 14.853 -0.024 -3.694 1.00 62.20 O ATOM 65 CB GLN A 5 13.218 1.100 -6.367 1.00 75.24 C ATOM 66 CG GLN A 5 12.010 1.264 -7.277 1.00 25.21 C ATOM 67 CD GLN A 5 11.927 2.647 -7.892 1.00 32.10 C ATOM 68 OE1 GLN A 5 11.983 3.656 -7.189 1.00 15.13 O ATOM 69 NE2 GLN A 5 11.792 2.701 -9.212 1.00 24.11 N ATOM 0 H GLN A 5 12.971 2.142 -4.008 1.00 14.54 H new ATOM 0 HA GLN A 5 12.112 -0.377 -5.265 1.00 62.00 H new ATOM 0 HB2 GLN A 5 13.609 2.086 -6.114 1.00 75.24 H new ATOM 0 HB3 GLN A 5 14.004 0.576 -6.911 1.00 75.24 H new ATOM 0 HG2 GLN A 5 12.055 0.519 -8.072 1.00 25.21 H new ATOM 0 HG3 GLN A 5 11.101 1.069 -6.707 1.00 25.21 H new ATOM 0 HE21 GLN A 5 11.750 1.839 -9.756 1.00 24.11 H new ATOM 0 HE22 GLN A 5 11.730 3.604 -9.682 1.00 24.11 H new ATOM 78 N PRO A 6 14.420 -1.562 -5.282 1.00 62.30 N ATOM 79 CA PRO A 6 15.572 -2.410 -4.962 1.00 5.14 C ATOM 80 C PRO A 6 16.897 -1.756 -5.341 1.00 14.21 C ATOM 81 O PRO A 6 16.977 -1.021 -6.325 1.00 24.21 O ATOM 82 CB PRO A 6 15.335 -3.665 -5.805 1.00 61.00 C ATOM 83 CG PRO A 6 14.492 -3.203 -6.943 1.00 42.21 C ATOM 84 CD PRO A 6 13.624 -2.104 -6.396 1.00 35.24 C ATOM 0 HA PRO A 6 15.648 -2.607 -3.893 1.00 5.14 H new ATOM 0 HB2 PRO A 6 16.276 -4.090 -6.156 1.00 61.00 H new ATOM 0 HB3 PRO A 6 14.831 -4.440 -5.228 1.00 61.00 H new ATOM 0 HG2 PRO A 6 15.110 -2.840 -7.764 1.00 42.21 H new ATOM 0 HG3 PRO A 6 13.886 -4.019 -7.337 1.00 42.21 H new ATOM 0 HD2 PRO A 6 13.417 -1.344 -7.149 1.00 35.24 H new ATOM 0 HD3 PRO A 6 12.662 -2.485 -6.054 1.00 35.24 H new ATOM 92 N ALA A 7 17.933 -2.028 -4.554 1.00 54.12 N ATOM 93 CA ALA A 7 19.254 -1.468 -4.810 1.00 13.44 C ATOM 94 C ALA A 7 20.352 -2.421 -4.351 1.00 43.24 C ATOM 95 O ALA A 7 20.129 -3.320 -3.540 1.00 40.42 O ATOM 96 CB ALA A 7 19.399 -0.120 -4.117 1.00 75.52 C ATOM 0 H ALA A 7 17.883 -2.633 -3.734 1.00 54.12 H new ATOM 0 HA ALA A 7 19.359 -1.325 -5.885 1.00 13.44 H new ATOM 0 HB1 ALA A 7 20.390 0.287 -4.317 1.00 75.52 H new ATOM 0 HB2 ALA A 7 18.642 0.567 -4.495 1.00 75.52 H new ATOM 0 HB3 ALA A 7 19.269 -0.247 -3.042 1.00 75.52 H new ATOM 102 N PRO A 8 21.568 -2.223 -4.882 1.00 50.24 N ATOM 103 CA PRO A 8 22.726 -3.055 -4.542 1.00 75.41 C ATOM 104 C PRO A 8 23.205 -2.826 -3.113 1.00 13.12 C ATOM 105 O PRO A 8 22.802 -1.875 -2.443 1.00 34.15 O ATOM 106 CB PRO A 8 23.793 -2.605 -5.543 1.00 32.13 C ATOM 107 CG PRO A 8 23.409 -1.212 -5.905 1.00 13.01 C ATOM 108 CD PRO A 8 21.906 -1.171 -5.855 1.00 43.53 C ATOM 0 HA PRO A 8 22.493 -4.119 -4.596 1.00 75.41 H new ATOM 0 HB2 PRO A 8 24.789 -2.639 -5.102 1.00 32.13 H new ATOM 0 HB3 PRO A 8 23.811 -3.252 -6.420 1.00 32.13 H new ATOM 0 HG2 PRO A 8 23.842 -0.494 -5.209 1.00 13.01 H new ATOM 0 HG3 PRO A 8 23.774 -0.952 -6.899 1.00 13.01 H new ATOM 0 HD2 PRO A 8 21.541 -0.195 -5.535 1.00 43.53 H new ATOM 0 HD3 PRO A 8 21.466 -1.371 -6.832 1.00 43.53 H new ATOM 116 N PRO A 9 24.086 -3.716 -2.633 1.00 41.12 N ATOM 117 CA PRO A 9 24.640 -3.630 -1.279 1.00 30.43 C ATOM 118 C PRO A 9 25.593 -2.451 -1.115 1.00 62.45 C ATOM 119 O PRO A 9 26.651 -2.407 -1.742 1.00 43.42 O ATOM 120 CB PRO A 9 25.394 -4.953 -1.119 1.00 75.34 C ATOM 121 CG PRO A 9 25.738 -5.363 -2.510 1.00 34.02 C ATOM 122 CD PRO A 9 24.610 -4.874 -3.377 1.00 3.05 C ATOM 0 HA PRO A 9 23.863 -3.473 -0.531 1.00 30.43 H new ATOM 0 HB2 PRO A 9 26.289 -4.827 -0.510 1.00 75.34 H new ATOM 0 HB3 PRO A 9 24.776 -5.704 -0.626 1.00 75.34 H new ATOM 0 HG2 PRO A 9 26.687 -4.927 -2.822 1.00 34.02 H new ATOM 0 HG3 PRO A 9 25.845 -6.445 -2.583 1.00 34.02 H new ATOM 0 HD2 PRO A 9 24.960 -4.589 -4.369 1.00 3.05 H new ATOM 0 HD3 PRO A 9 23.848 -5.641 -3.516 1.00 3.05 H new ATOM 130 N GLN A 10 25.211 -1.500 -0.270 1.00 11.11 N ATOM 131 CA GLN A 10 26.033 -0.321 -0.025 1.00 52.45 C ATOM 132 C GLN A 10 26.074 0.015 1.462 1.00 44.23 C ATOM 133 O GLN A 10 25.036 0.113 2.114 1.00 34.52 O ATOM 134 CB GLN A 10 25.495 0.874 -0.815 1.00 45.13 C ATOM 135 CG GLN A 10 24.041 1.198 -0.514 1.00 41.21 C ATOM 136 CD GLN A 10 23.844 2.632 -0.064 1.00 51.30 C ATOM 137 OE1 GLN A 10 24.597 3.526 -0.452 1.00 11.00 O ATOM 138 NE2 GLN A 10 22.827 2.860 0.759 1.00 2.22 N ATOM 0 H GLN A 10 24.338 -1.522 0.257 1.00 11.11 H new ATOM 0 HA GLN A 10 27.048 -0.541 -0.357 1.00 52.45 H new ATOM 0 HB2 GLN A 10 26.106 1.749 -0.595 1.00 45.13 H new ATOM 0 HB3 GLN A 10 25.600 0.671 -1.881 1.00 45.13 H new ATOM 0 HG2 GLN A 10 23.440 1.015 -1.405 1.00 41.21 H new ATOM 0 HG3 GLN A 10 23.676 0.524 0.261 1.00 41.21 H new ATOM 0 HE21 GLN A 10 22.228 2.089 1.055 1.00 2.22 H new ATOM 0 HE22 GLN A 10 22.645 3.806 1.095 1.00 2.22 H new ATOM 147 N GLN A 11 27.281 0.190 1.990 1.00 2.41 N ATOM 148 CA GLN A 11 27.457 0.514 3.401 1.00 42.21 C ATOM 149 C GLN A 11 28.467 1.643 3.578 1.00 12.55 C ATOM 150 O GLN A 11 29.567 1.449 4.095 1.00 45.42 O ATOM 151 CB GLN A 11 27.915 -0.722 4.176 1.00 24.23 C ATOM 152 CG GLN A 11 27.551 -0.685 5.652 1.00 53.24 C ATOM 153 CD GLN A 11 28.652 -1.230 6.539 1.00 3.11 C ATOM 154 OE1 GLN A 11 29.289 -0.486 7.286 1.00 34.22 O ATOM 155 NE2 GLN A 11 28.884 -2.535 6.462 1.00 75.31 N ATOM 0 H GLN A 11 28.151 0.113 1.463 1.00 2.41 H new ATOM 0 HA GLN A 11 26.496 0.846 3.795 1.00 42.21 H new ATOM 0 HB2 GLN A 11 27.472 -1.609 3.723 1.00 24.23 H new ATOM 0 HB3 GLN A 11 28.996 -0.821 4.079 1.00 24.23 H new ATOM 0 HG2 GLN A 11 27.331 0.342 5.942 1.00 53.24 H new ATOM 0 HG3 GLN A 11 26.641 -1.263 5.812 1.00 53.24 H new ATOM 0 HE21 GLN A 11 28.332 -3.115 5.829 1.00 75.31 H new ATOM 0 HE22 GLN A 11 29.614 -2.958 7.035 1.00 75.31 H new ATOM 164 N PRO A 12 28.086 2.853 3.141 1.00 72.33 N ATOM 165 CA PRO A 12 28.944 4.037 3.241 1.00 54.23 C ATOM 166 C PRO A 12 29.119 4.506 4.681 1.00 22.21 C ATOM 167 O PRO A 12 28.292 4.213 5.545 1.00 61.43 O ATOM 168 CB PRO A 12 28.191 5.090 2.424 1.00 52.32 C ATOM 169 CG PRO A 12 26.765 4.660 2.473 1.00 64.25 C ATOM 170 CD PRO A 12 26.788 3.157 2.515 1.00 60.12 C ATOM 0 HA PRO A 12 29.954 3.840 2.881 1.00 54.23 H new ATOM 0 HB2 PRO A 12 28.319 6.086 2.848 1.00 52.32 H new ATOM 0 HB3 PRO A 12 28.557 5.131 1.398 1.00 52.32 H new ATOM 0 HG2 PRO A 12 26.264 5.067 3.351 1.00 64.25 H new ATOM 0 HG3 PRO A 12 26.219 5.018 1.600 1.00 64.25 H new ATOM 0 HD2 PRO A 12 25.958 2.759 3.098 1.00 60.12 H new ATOM 0 HD3 PRO A 12 26.713 2.726 1.517 1.00 60.12 H new ATOM 178 N TYR A 13 30.200 5.235 4.933 1.00 4.13 N ATOM 179 CA TYR A 13 30.485 5.743 6.270 1.00 22.31 C ATOM 180 C TYR A 13 29.374 6.672 6.748 1.00 10.31 C ATOM 181 O TYR A 13 29.364 7.102 7.900 1.00 12.13 O ATOM 182 CB TYR A 13 31.824 6.482 6.283 1.00 25.43 C ATOM 183 CG TYR A 13 32.890 5.789 7.102 1.00 22.12 C ATOM 184 CD1 TYR A 13 34.039 5.288 6.502 1.00 72.32 C ATOM 185 CD2 TYR A 13 32.748 5.635 8.476 1.00 64.34 C ATOM 186 CE1 TYR A 13 35.015 4.653 7.246 1.00 40.53 C ATOM 187 CE2 TYR A 13 33.720 5.003 9.228 1.00 40.25 C ATOM 188 CZ TYR A 13 34.851 4.514 8.608 1.00 3.21 C ATOM 189 OH TYR A 13 35.821 3.883 9.353 1.00 12.25 O ATOM 0 H TYR A 13 30.894 5.488 4.229 1.00 4.13 H new ATOM 0 HA TYR A 13 30.540 4.893 6.950 1.00 22.31 H new ATOM 0 HB2 TYR A 13 32.179 6.592 5.258 1.00 25.43 H new ATOM 0 HB3 TYR A 13 31.671 7.487 6.677 1.00 25.43 H new ATOM 0 HD1 TYR A 13 34.171 5.397 5.436 1.00 72.32 H new ATOM 0 HD2 TYR A 13 31.863 6.016 8.964 1.00 64.34 H new ATOM 0 HE1 TYR A 13 35.901 4.268 6.764 1.00 40.53 H new ATOM 0 HE2 TYR A 13 33.595 4.893 10.295 1.00 40.25 H new ATOM 0 HH TYR A 13 35.552 3.869 10.295 1.00 12.25 H new TER 199 TYR A 13