USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.32) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA LEU A 1 2.094 0.000 -1.242 1.00 75.31 C ATOM 3 C LEU A 1 3.507 -0.526 -1.011 1.00 12.50 C ATOM 4 O LEU A 1 4.452 0.249 -0.867 1.00 71.30 O ATOM 5 CB LEU A 1 2.151 1.411 -1.829 1.00 3.21 C ATOM 6 CG LEU A 1 2.630 1.517 -3.277 1.00 61.12 C ATOM 7 CD1 LEU A 1 1.679 2.380 -4.092 1.00 62.31 C ATOM 8 CD2 LEU A 1 4.043 2.079 -3.332 1.00 41.02 C ATOM 0 H1 LEU A 1 0.370 0.362 -0.183 1.00 4.00 H new ATOM 0 H2 LEU A 1 1.267 -0.970 0.370 1.00 4.00 H new ATOM 0 H3 LEU A 1 1.800 0.608 0.699 1.00 4.00 H new ATOM 0 HA LEU A 1 1.593 -0.661 -1.949 1.00 75.31 H new ATOM 0 HB2 LEU A 1 1.156 1.850 -1.764 1.00 3.21 H new ATOM 0 HB3 LEU A 1 2.808 2.016 -1.205 1.00 3.21 H new ATOM 0 HG LEU A 1 2.641 0.517 -3.710 1.00 61.12 H new ATOM 0 HD11 LEU A 1 2.036 2.444 -5.120 1.00 62.31 H new ATOM 0 HD12 LEU A 1 0.684 1.935 -4.081 1.00 62.31 H new ATOM 0 HD13 LEU A 1 1.635 3.380 -3.660 1.00 62.31 H new ATOM 0 HD21 LEU A 1 4.367 2.147 -4.370 1.00 41.02 H new ATOM 0 HD22 LEU A 1 4.058 3.071 -2.881 1.00 41.02 H new ATOM 0 HD23 LEU A 1 4.718 1.421 -2.784 1.00 41.02 H new ATOM 20 N GLY A 2 3.644 -1.848 -0.979 1.00 15.22 N ATOM 21 CA GLY A 2 4.945 -2.454 -0.767 1.00 50.02 C ATOM 22 C GLY A 2 4.864 -3.959 -0.605 1.00 0.15 C ATOM 23 O GLY A 2 5.552 -4.702 -1.303 1.00 63.31 O ATOM 0 H GLY A 2 2.877 -2.510 -1.096 1.00 15.22 H new ATOM 0 HA2 GLY A 2 5.595 -2.217 -1.610 1.00 50.02 H new ATOM 0 HA3 GLY A 2 5.404 -2.020 0.121 1.00 50.02 H new ATOM 27 N GLN A 3 4.022 -4.408 0.321 1.00 64.11 N ATOM 28 CA GLN A 3 3.857 -5.834 0.574 1.00 33.42 C ATOM 29 C GLN A 3 5.165 -6.459 1.047 1.00 1.15 C ATOM 30 O GLN A 3 5.788 -7.238 0.326 1.00 12.33 O ATOM 31 CB GLN A 3 3.366 -6.545 -0.689 1.00 3.43 C ATOM 32 CG GLN A 3 1.859 -6.735 -0.733 1.00 72.31 C ATOM 33 CD GLN A 3 1.377 -7.269 -2.068 1.00 21.45 C ATOM 34 OE1 GLN A 3 1.659 -6.693 -3.118 1.00 63.04 O ATOM 35 NE2 GLN A 3 0.646 -8.377 -2.033 1.00 33.21 N ATOM 0 H GLN A 3 3.445 -3.805 0.907 1.00 64.11 H new ATOM 0 HA GLN A 3 3.113 -5.953 1.362 1.00 33.42 H new ATOM 0 HB2 GLN A 3 3.677 -5.972 -1.563 1.00 3.43 H new ATOM 0 HB3 GLN A 3 3.849 -7.520 -0.758 1.00 3.43 H new ATOM 0 HG2 GLN A 3 1.560 -7.422 0.058 1.00 72.31 H new ATOM 0 HG3 GLN A 3 1.370 -5.782 -0.529 1.00 72.31 H new ATOM 0 HE21 GLN A 3 0.436 -8.822 -1.139 1.00 33.21 H new ATOM 0 HE22 GLN A 3 0.294 -8.784 -2.900 1.00 33.21 H new ATOM 44 N GLN A 4 5.575 -6.111 2.263 1.00 65.21 N ATOM 45 CA GLN A 4 6.811 -6.637 2.831 1.00 31.51 C ATOM 46 C GLN A 4 6.974 -6.196 4.282 1.00 44.44 C ATOM 47 O GLN A 4 7.849 -5.391 4.599 1.00 2.55 O ATOM 48 CB GLN A 4 8.014 -6.176 2.006 1.00 14.03 C ATOM 49 CG GLN A 4 9.308 -6.887 2.367 1.00 73.51 C ATOM 50 CD GLN A 4 10.495 -6.376 1.576 1.00 42.34 C ATOM 51 OE1 GLN A 4 11.395 -5.740 2.126 1.00 70.13 O ATOM 52 NE2 GLN A 4 10.504 -6.651 0.277 1.00 42.35 N ATOM 0 H GLN A 4 5.070 -5.468 2.873 1.00 65.21 H new ATOM 0 HA GLN A 4 6.759 -7.725 2.805 1.00 31.51 H new ATOM 0 HB2 GLN A 4 7.803 -6.338 0.949 1.00 14.03 H new ATOM 0 HB3 GLN A 4 8.148 -5.103 2.143 1.00 14.03 H new ATOM 0 HG2 GLN A 4 9.504 -6.759 3.432 1.00 73.51 H new ATOM 0 HG3 GLN A 4 9.192 -7.956 2.191 1.00 73.51 H new ATOM 0 HE21 GLN A 4 9.737 -7.181 -0.137 1.00 42.35 H new ATOM 0 HE22 GLN A 4 11.278 -6.332 -0.306 1.00 42.35 H new ATOM 61 N GLN A 5 6.127 -6.728 5.156 1.00 13.43 N ATOM 62 CA GLN A 5 6.177 -6.386 6.573 1.00 64.40 C ATOM 63 C GLN A 5 7.594 -6.537 7.119 1.00 54.23 C ATOM 64 O GLN A 5 8.098 -5.656 7.815 1.00 74.11 O ATOM 65 CB GLN A 5 5.215 -7.272 7.367 1.00 5.21 C ATOM 66 CG GLN A 5 4.267 -6.490 8.262 1.00 50.04 C ATOM 67 CD GLN A 5 2.863 -7.062 8.264 1.00 10.34 C ATOM 68 OE1 GLN A 5 2.141 -6.969 7.271 1.00 34.44 O ATOM 69 NE2 GLN A 5 2.468 -7.657 9.384 1.00 63.44 N ATOM 0 H GLN A 5 5.398 -7.397 4.909 1.00 13.43 H new ATOM 0 HA GLN A 5 5.874 -5.345 6.681 1.00 64.40 H new ATOM 0 HB2 GLN A 5 4.631 -7.874 6.671 1.00 5.21 H new ATOM 0 HB3 GLN A 5 5.793 -7.964 7.980 1.00 5.21 H new ATOM 0 HG2 GLN A 5 4.655 -6.486 9.281 1.00 50.04 H new ATOM 0 HG3 GLN A 5 4.232 -5.452 7.930 1.00 50.04 H new ATOM 0 HE21 GLN A 5 3.100 -7.711 10.183 1.00 63.44 H new ATOM 0 HE22 GLN A 5 1.533 -8.060 9.445 1.00 63.44 H new ATOM 78 N ALA A 6 8.230 -7.659 6.798 1.00 0.41 N ATOM 79 CA ALA A 6 9.589 -7.923 7.255 1.00 74.41 C ATOM 80 C ALA A 6 9.651 -7.998 8.777 1.00 64.03 C ATOM 81 O ALA A 6 10.155 -7.086 9.433 1.00 40.03 O ATOM 82 CB ALA A 6 10.538 -6.853 6.737 1.00 14.55 C ATOM 0 H ALA A 6 7.826 -8.399 6.224 1.00 0.41 H new ATOM 0 HA ALA A 6 9.899 -8.889 6.857 1.00 74.41 H new ATOM 0 HB1 ALA A 6 11.549 -7.063 7.086 1.00 14.55 H new ATOM 0 HB2 ALA A 6 10.524 -6.851 5.647 1.00 14.55 H new ATOM 0 HB3 ALA A 6 10.222 -5.877 7.106 1.00 14.55 H new ATOM 88 N PHE A 7 9.136 -9.090 9.333 1.00 43.43 N ATOM 89 CA PHE A 7 9.132 -9.282 10.778 1.00 24.22 C ATOM 90 C PHE A 7 10.529 -9.076 11.358 1.00 14.31 C ATOM 91 O PHE A 7 11.538 -9.156 10.657 1.00 13.03 O ATOM 92 CB PHE A 7 8.626 -10.683 11.126 1.00 74.41 C ATOM 93 CG PHE A 7 9.229 -11.767 10.278 1.00 53.41 C ATOM 94 CD1 PHE A 7 8.443 -12.494 9.399 1.00 63.53 C ATOM 95 CD2 PHE A 7 10.581 -12.057 10.360 1.00 31.25 C ATOM 96 CE1 PHE A 7 8.995 -13.492 8.617 1.00 41.34 C ATOM 97 CE2 PHE A 7 11.138 -13.053 9.581 1.00 44.23 C ATOM 98 CZ PHE A 7 10.344 -13.772 8.709 1.00 44.24 C ATOM 0 H PHE A 7 8.716 -9.855 8.805 1.00 43.43 H new ATOM 0 HA PHE A 7 8.462 -8.542 11.216 1.00 24.22 H new ATOM 0 HB2 PHE A 7 8.844 -10.889 12.174 1.00 74.41 H new ATOM 0 HB3 PHE A 7 7.542 -10.707 11.015 1.00 74.41 H new ATOM 0 HD1 PHE A 7 7.387 -12.279 9.324 1.00 63.53 H new ATOM 0 HD2 PHE A 7 11.207 -11.498 11.040 1.00 31.25 H new ATOM 0 HE1 PHE A 7 8.372 -14.052 7.935 1.00 41.34 H new ATOM 0 HE2 PHE A 7 12.194 -13.269 9.654 1.00 44.23 H new ATOM 0 HZ PHE A 7 10.777 -14.552 8.100 1.00 44.24 H new ATOM 108 N PRO A 8 10.589 -8.802 12.670 1.00 63.31 N ATOM 109 CA PRO A 8 11.855 -8.578 13.374 1.00 24.30 C ATOM 110 C PRO A 8 12.681 -9.854 13.502 1.00 42.22 C ATOM 111 O PRO A 8 12.201 -10.960 13.253 1.00 25.12 O ATOM 112 CB PRO A 8 11.412 -8.088 14.755 1.00 75.15 C ATOM 113 CG PRO A 8 10.046 -8.655 14.937 1.00 52.44 C ATOM 114 CD PRO A 8 9.427 -8.691 13.567 1.00 73.42 C ATOM 0 HA PRO A 8 12.497 -7.875 12.843 1.00 24.30 H new ATOM 0 HB2 PRO A 8 12.091 -8.433 15.534 1.00 75.15 H new ATOM 0 HB3 PRO A 8 11.399 -6.999 14.803 1.00 75.15 H new ATOM 0 HG2 PRO A 8 10.093 -9.654 15.371 1.00 52.44 H new ATOM 0 HG3 PRO A 8 9.455 -8.040 15.616 1.00 52.44 H new ATOM 0 HD2 PRO A 8 8.750 -9.538 13.454 1.00 73.42 H new ATOM 0 HD3 PRO A 8 8.847 -7.790 13.364 1.00 73.42 H new ATOM 122 N PRO A 9 13.953 -9.699 13.899 1.00 31.12 N ATOM 123 CA PRO A 9 14.872 -10.828 14.070 1.00 71.41 C ATOM 124 C PRO A 9 14.502 -11.701 15.264 1.00 30.32 C ATOM 125 O PRO A 9 13.778 -11.268 16.160 1.00 4.42 O ATOM 126 CB PRO A 9 16.226 -10.152 14.301 1.00 73.23 C ATOM 127 CG PRO A 9 15.890 -8.812 14.857 1.00 53.44 C ATOM 128 CD PRO A 9 14.591 -8.410 14.213 1.00 45.21 C ATOM 0 HA PRO A 9 14.856 -11.499 13.211 1.00 71.41 H new ATOM 0 HB2 PRO A 9 16.842 -10.725 14.994 1.00 73.23 H new ATOM 0 HB3 PRO A 9 16.789 -10.065 13.372 1.00 73.23 H new ATOM 0 HG2 PRO A 9 15.791 -8.853 15.942 1.00 53.44 H new ATOM 0 HG3 PRO A 9 16.675 -8.089 14.635 1.00 53.44 H new ATOM 0 HD2 PRO A 9 13.977 -7.811 14.886 1.00 45.21 H new ATOM 0 HD3 PRO A 9 14.755 -7.814 13.316 1.00 45.21 H new ATOM 136 N GLN A 10 15.004 -12.932 15.270 1.00 74.13 N ATOM 137 CA GLN A 10 14.725 -13.865 16.355 1.00 73.32 C ATOM 138 C GLN A 10 13.225 -13.975 16.606 1.00 35.13 C ATOM 139 O GLN A 10 12.699 -13.380 17.547 1.00 71.51 O ATOM 140 CB GLN A 10 15.437 -13.421 17.634 1.00 41.05 C ATOM 141 CG GLN A 10 15.126 -14.294 18.838 1.00 31.52 C ATOM 142 CD GLN A 10 16.184 -14.197 19.919 1.00 3.40 C ATOM 143 OE1 GLN A 10 17.158 -14.950 19.920 1.00 22.24 O ATOM 144 NE2 GLN A 10 15.999 -13.265 20.847 1.00 42.33 N ATOM 0 H GLN A 10 15.606 -13.306 14.536 1.00 74.13 H new ATOM 0 HA GLN A 10 15.099 -14.846 16.062 1.00 73.32 H new ATOM 0 HB2 GLN A 10 16.513 -13.425 17.461 1.00 41.05 H new ATOM 0 HB3 GLN A 10 15.154 -12.393 17.859 1.00 41.05 H new ATOM 0 HG2 GLN A 10 14.161 -14.004 19.253 1.00 31.52 H new ATOM 0 HG3 GLN A 10 15.035 -15.331 18.516 1.00 31.52 H new ATOM 0 HE21 GLN A 10 15.177 -12.662 20.808 1.00 42.33 H new ATOM 0 HE22 GLN A 10 16.679 -13.152 21.599 1.00 42.33 H new ATOM 153 N GLN A 11 12.542 -14.739 15.759 1.00 12.43 N ATOM 154 CA GLN A 11 11.102 -14.925 15.890 1.00 14.30 C ATOM 155 C GLN A 11 10.594 -15.963 14.894 1.00 2.43 C ATOM 156 O GLN A 11 9.900 -15.645 13.928 1.00 1.55 O ATOM 157 CB GLN A 11 10.373 -13.597 15.676 1.00 10.25 C ATOM 158 CG GLN A 11 8.982 -13.561 16.289 1.00 41.32 C ATOM 159 CD GLN A 11 8.705 -12.269 17.033 1.00 25.32 C ATOM 160 OE1 GLN A 11 8.420 -11.238 16.425 1.00 53.41 O ATOM 161 NE2 GLN A 11 8.789 -12.320 18.358 1.00 50.45 N ATOM 0 H GLN A 11 12.963 -15.239 14.976 1.00 12.43 H new ATOM 0 HA GLN A 11 10.898 -15.285 16.898 1.00 14.30 H new ATOM 0 HB2 GLN A 11 10.970 -12.791 16.103 1.00 10.25 H new ATOM 0 HB3 GLN A 11 10.295 -13.403 14.606 1.00 10.25 H new ATOM 0 HG2 GLN A 11 8.239 -13.689 15.502 1.00 41.32 H new ATOM 0 HG3 GLN A 11 8.869 -14.401 16.974 1.00 41.32 H new ATOM 0 HE21 GLN A 11 9.028 -13.197 18.820 1.00 50.45 H new ATOM 0 HE22 GLN A 11 8.614 -11.482 18.913 1.00 50.45 H new ATOM 170 N PRO A 12 10.948 -17.234 15.132 1.00 31.35 N ATOM 171 CA PRO A 12 10.539 -18.345 14.268 1.00 51.15 C ATOM 172 C PRO A 12 9.046 -18.638 14.368 1.00 70.42 C ATOM 173 O PRO A 12 8.468 -18.600 15.454 1.00 35.10 O ATOM 174 CB PRO A 12 11.353 -19.527 14.799 1.00 22.03 C ATOM 175 CG PRO A 12 11.637 -19.183 16.221 1.00 52.23 C ATOM 176 CD PRO A 12 11.774 -17.686 16.265 1.00 52.01 C ATOM 0 HA PRO A 12 10.716 -18.128 13.215 1.00 51.15 H new ATOM 0 HB2 PRO A 12 10.794 -20.459 14.721 1.00 22.03 H new ATOM 0 HB3 PRO A 12 12.274 -19.660 14.232 1.00 22.03 H new ATOM 0 HG2 PRO A 12 10.831 -19.521 16.873 1.00 52.23 H new ATOM 0 HG3 PRO A 12 12.550 -19.669 16.565 1.00 52.23 H new ATOM 0 HD2 PRO A 12 11.417 -17.278 17.210 1.00 52.01 H new ATOM 0 HD3 PRO A 12 12.813 -17.374 16.155 1.00 52.01 H new ATOM 184 N TYR A 13 8.428 -18.932 13.229 1.00 12.43 N ATOM 185 CA TYR A 13 7.001 -19.230 13.189 1.00 1.10 C ATOM 186 C TYR A 13 6.738 -20.687 13.559 1.00 44.45 C ATOM 187 O TYR A 13 7.069 -21.598 12.802 1.00 24.24 O ATOM 188 CB TYR A 13 6.436 -18.935 11.798 1.00 1.05 C ATOM 189 CG TYR A 13 4.935 -18.752 11.781 1.00 63.30 C ATOM 190 CD1 TYR A 13 4.347 -17.622 12.335 1.00 40.22 C ATOM 191 CD2 TYR A 13 4.105 -19.710 11.212 1.00 65.23 C ATOM 192 CE1 TYR A 13 2.976 -17.451 12.322 1.00 42.32 C ATOM 193 CE2 TYR A 13 2.734 -19.547 11.193 1.00 51.22 C ATOM 194 CZ TYR A 13 2.174 -18.416 11.749 1.00 1.33 C ATOM 195 OH TYR A 13 0.808 -18.250 11.734 1.00 41.02 O ATOM 0 H TYR A 13 8.893 -18.970 12.322 1.00 12.43 H new ATOM 0 HA TYR A 13 6.502 -18.593 13.919 1.00 1.10 H new ATOM 0 HB2 TYR A 13 6.908 -18.034 11.407 1.00 1.05 H new ATOM 0 HB3 TYR A 13 6.702 -19.751 11.126 1.00 1.05 H new ATOM 0 HD1 TYR A 13 4.972 -16.864 12.784 1.00 40.22 H new ATOM 0 HD2 TYR A 13 4.540 -20.598 10.777 1.00 65.23 H new ATOM 0 HE1 TYR A 13 2.535 -16.567 12.758 1.00 42.32 H new ATOM 0 HE2 TYR A 13 2.104 -20.301 10.745 1.00 51.22 H new ATOM 0 HH TYR A 13 0.390 -19.019 11.293 1.00 41.02 H new TER 205 TYR A 13