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+ -133:sc= 0.0709 (180deg=0) 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=-0.31) 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 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.316 3.367 1.356 1.00 13.44 N ATOM 2 CA LEU A 1 3.622 2.745 1.171 1.00 73.53 C ATOM 3 C LEU A 1 3.479 1.347 0.576 1.00 31.04 C ATOM 4 O LEU A 1 2.368 0.858 0.374 1.00 44.15 O ATOM 5 CB LEU A 1 4.368 2.670 2.504 1.00 15.31 C ATOM 6 CG LEU A 1 5.881 2.878 2.439 1.00 21.21 C ATOM 7 CD1 LEU A 1 6.262 4.220 3.045 1.00 65.43 C ATOM 8 CD2 LEU A 1 6.606 1.744 3.150 1.00 12.32 C ATOM 0 H1 LEU A 1 2.339 4.339 0.986 1.00 13.44 H new ATOM 0 H2 LEU A 1 1.595 2.819 0.845 1.00 13.44 H new ATOM 0 H3 LEU A 1 2.082 3.387 2.369 1.00 13.44 H new ATOM 0 HA LEU A 1 4.194 3.360 0.476 1.00 73.53 H new ATOM 0 HB2 LEU A 1 3.947 3.418 3.176 1.00 15.31 H new ATOM 0 HB3 LEU A 1 4.174 1.695 2.951 1.00 15.31 H new ATOM 0 HG LEU A 1 6.184 2.877 1.392 1.00 21.21 H new ATOM 0 HD11 LEU A 1 7.343 4.350 2.990 1.00 65.43 H new ATOM 0 HD12 LEU A 1 5.771 5.021 2.493 1.00 65.43 H new ATOM 0 HD13 LEU A 1 5.946 4.251 4.088 1.00 65.43 H new ATOM 0 HD21 LEU A 1 7.682 1.908 3.094 1.00 12.32 H new ATOM 0 HD22 LEU A 1 6.298 1.714 4.195 1.00 12.32 H new ATOM 0 HD23 LEU A 1 6.358 0.797 2.671 1.00 12.32 H new ATOM 20 N GLY A 2 4.612 0.708 0.301 1.00 31.32 N ATOM 21 CA GLY A 2 4.591 -0.628 -0.265 1.00 21.40 C ATOM 22 C GLY A 2 5.041 -0.652 -1.712 1.00 41.23 C ATOM 23 O GLY A 2 4.624 -1.515 -2.484 1.00 53.30 O ATOM 0 H GLY A 2 5.544 1.092 0.460 1.00 31.32 H new ATOM 0 HA2 GLY A 2 5.237 -1.279 0.324 1.00 21.40 H new ATOM 0 HA3 GLY A 2 3.581 -1.033 -0.195 1.00 21.40 H new ATOM 27 N GLN A 3 5.893 0.299 -2.081 1.00 2.21 N ATOM 28 CA GLN A 3 6.398 0.385 -3.446 1.00 74.13 C ATOM 29 C GLN A 3 7.804 0.974 -3.471 1.00 51.41 C ATOM 30 O GLN A 3 7.977 2.182 -3.632 1.00 3.21 O ATOM 31 CB GLN A 3 5.460 1.234 -4.306 1.00 43.43 C ATOM 32 CG GLN A 3 5.942 1.413 -5.737 1.00 2.31 C ATOM 33 CD GLN A 3 4.825 1.803 -6.685 1.00 30.23 C ATOM 34 OE1 GLN A 3 4.600 2.985 -6.945 1.00 11.12 O ATOM 35 NE2 GLN A 3 4.118 0.808 -7.207 1.00 74.21 N ATOM 0 H GLN A 3 6.248 1.021 -1.454 1.00 2.21 H new ATOM 0 HA GLN A 3 6.441 -0.624 -3.855 1.00 74.13 H new ATOM 0 HB2 GLN A 3 4.473 0.771 -4.319 1.00 43.43 H new ATOM 0 HB3 GLN A 3 5.346 2.215 -3.845 1.00 43.43 H new ATOM 0 HG2 GLN A 3 6.718 2.178 -5.762 1.00 2.31 H new ATOM 0 HG3 GLN A 3 6.398 0.485 -6.081 1.00 2.31 H new ATOM 0 HE21 GLN A 3 4.339 -0.157 -6.964 1.00 74.21 H new ATOM 0 HE22 GLN A 3 3.353 1.009 -7.852 1.00 74.21 H new ATOM 44 N GLN A 4 8.804 0.114 -3.311 1.00 30.15 N ATOM 45 CA GLN A 4 10.195 0.551 -3.314 1.00 21.24 C ATOM 46 C GLN A 4 11.087 -0.478 -4.001 1.00 2.32 C ATOM 47 O GLN A 4 10.836 -1.680 -3.925 1.00 14.11 O ATOM 48 CB GLN A 4 10.680 0.789 -1.882 1.00 60.05 C ATOM 49 CG GLN A 4 11.298 2.161 -1.670 1.00 43.41 C ATOM 50 CD GLN A 4 12.232 2.202 -0.476 1.00 51.55 C ATOM 51 OE1 GLN A 4 12.074 1.439 0.476 1.00 21.43 O ATOM 52 NE2 GLN A 4 13.212 3.097 -0.522 1.00 24.10 N ATOM 0 H GLN A 4 8.677 -0.889 -3.178 1.00 30.15 H new ATOM 0 HA GLN A 4 10.255 1.486 -3.871 1.00 21.24 H new ATOM 0 HB2 GLN A 4 9.840 0.668 -1.198 1.00 60.05 H new ATOM 0 HB3 GLN A 4 11.414 0.025 -1.624 1.00 60.05 H new ATOM 0 HG2 GLN A 4 11.847 2.450 -2.566 1.00 43.41 H new ATOM 0 HG3 GLN A 4 10.504 2.895 -1.531 1.00 43.41 H new ATOM 0 HE21 GLN A 4 13.305 3.710 -1.332 1.00 24.10 H new ATOM 0 HE22 GLN A 4 13.871 3.172 0.253 1.00 24.10 H new ATOM 61 N GLN A 5 12.129 0.004 -4.671 1.00 61.30 N ATOM 62 CA GLN A 5 13.058 -0.875 -5.373 1.00 14.24 C ATOM 63 C GLN A 5 14.249 -1.225 -4.488 1.00 23.43 C ATOM 64 O GLN A 5 14.546 -0.545 -3.506 1.00 10.33 O ATOM 65 CB GLN A 5 13.543 -0.213 -6.663 1.00 50.42 C ATOM 66 CG GLN A 5 12.891 -0.772 -7.917 1.00 34.51 C ATOM 67 CD GLN A 5 11.867 0.173 -8.514 1.00 71.20 C ATOM 68 OE1 GLN A 5 10.812 0.415 -7.927 1.00 0.41 O ATOM 69 NE2 GLN A 5 12.173 0.713 -9.688 1.00 22.12 N ATOM 0 H GLN A 5 12.351 0.997 -4.743 1.00 61.30 H new ATOM 0 HA GLN A 5 12.531 -1.796 -5.622 1.00 14.24 H new ATOM 0 HB2 GLN A 5 13.346 0.858 -6.608 1.00 50.42 H new ATOM 0 HB3 GLN A 5 14.623 -0.335 -6.740 1.00 50.42 H new ATOM 0 HG2 GLN A 5 13.661 -0.983 -8.659 1.00 34.51 H new ATOM 0 HG3 GLN A 5 12.409 -1.720 -7.679 1.00 34.51 H new ATOM 0 HE21 GLN A 5 13.059 0.484 -10.139 1.00 22.12 H new ATOM 0 HE22 GLN A 5 11.522 1.356 -10.139 1.00 22.12 H new ATOM 78 N PRO A 6 14.950 -2.313 -4.841 1.00 73.34 N ATOM 79 CA PRO A 6 16.121 -2.779 -4.092 1.00 54.13 C ATOM 80 C PRO A 6 17.314 -1.842 -4.241 1.00 2.31 C ATOM 81 O PRO A 6 17.979 -1.827 -5.277 1.00 34.14 O ATOM 82 CB PRO A 6 16.427 -4.139 -4.723 1.00 62.52 C ATOM 83 CG PRO A 6 15.868 -4.053 -6.101 1.00 54.11 C ATOM 84 CD PRO A 6 14.653 -3.172 -6.000 1.00 70.11 C ATOM 0 HA PRO A 6 15.928 -2.825 -3.020 1.00 54.13 H new ATOM 0 HB2 PRO A 6 17.499 -4.334 -4.742 1.00 62.52 H new ATOM 0 HB3 PRO A 6 15.966 -4.950 -4.159 1.00 62.52 H new ATOM 0 HG2 PRO A 6 16.598 -3.633 -6.793 1.00 54.11 H new ATOM 0 HG3 PRO A 6 15.604 -5.041 -6.477 1.00 54.11 H new ATOM 0 HD2 PRO A 6 14.505 -2.586 -6.907 1.00 70.11 H new ATOM 0 HD3 PRO A 6 13.745 -3.755 -5.846 1.00 70.11 H new ATOM 92 N ALA A 7 17.581 -1.061 -3.199 1.00 51.11 N ATOM 93 CA ALA A 7 18.696 -0.123 -3.213 1.00 43.44 C ATOM 94 C ALA A 7 20.016 -0.843 -3.466 1.00 4.11 C ATOM 95 O ALA A 7 20.136 -2.054 -3.280 1.00 30.02 O ATOM 96 CB ALA A 7 18.755 0.647 -1.902 1.00 41.34 C ATOM 0 H ALA A 7 17.040 -1.060 -2.334 1.00 51.11 H new ATOM 0 HA ALA A 7 18.535 0.582 -4.028 1.00 43.44 H new ATOM 0 HB1 ALA A 7 19.593 1.344 -1.927 1.00 41.34 H new ATOM 0 HB2 ALA A 7 17.826 1.201 -1.763 1.00 41.34 H new ATOM 0 HB3 ALA A 7 18.888 -0.051 -1.076 1.00 41.34 H new ATOM 102 N PRO A 8 21.032 -0.083 -3.901 1.00 5.34 N ATOM 103 CA PRO A 8 22.362 -0.628 -4.188 1.00 64.11 C ATOM 104 C PRO A 8 23.098 -1.060 -2.924 1.00 14.11 C ATOM 105 O PRO A 8 22.694 -0.745 -1.804 1.00 61.31 O ATOM 106 CB PRO A 8 23.089 0.542 -4.856 1.00 11.22 C ATOM 107 CG PRO A 8 22.400 1.759 -4.342 1.00 32.24 C ATOM 108 CD PRO A 8 20.961 1.368 -4.144 1.00 63.34 C ATOM 0 HA PRO A 8 22.309 -1.524 -4.806 1.00 64.11 H new ATOM 0 HB2 PRO A 8 24.148 0.548 -4.599 1.00 11.22 H new ATOM 0 HB3 PRO A 8 23.025 0.480 -5.942 1.00 11.22 H new ATOM 0 HG2 PRO A 8 22.846 2.094 -3.405 1.00 32.24 H new ATOM 0 HG3 PRO A 8 22.486 2.584 -5.049 1.00 32.24 H new ATOM 0 HD2 PRO A 8 20.514 1.895 -3.301 1.00 63.34 H new ATOM 0 HD3 PRO A 8 20.357 1.599 -5.022 1.00 63.34 H new ATOM 116 N PRO A 9 24.203 -1.798 -3.104 1.00 40.11 N ATOM 117 CA PRO A 9 25.018 -2.288 -1.989 1.00 3.24 C ATOM 118 C PRO A 9 25.766 -1.164 -1.280 1.00 11.35 C ATOM 119 O PRO A 9 26.571 -0.461 -1.890 1.00 25.35 O ATOM 120 CB PRO A 9 26.005 -3.244 -2.664 1.00 2.35 C ATOM 121 CG PRO A 9 26.100 -2.760 -4.069 1.00 40.23 C ATOM 122 CD PRO A 9 24.743 -2.210 -4.411 1.00 35.53 C ATOM 0 HA PRO A 9 24.410 -2.757 -1.215 1.00 3.24 H new ATOM 0 HB2 PRO A 9 26.977 -3.222 -2.171 1.00 2.35 H new ATOM 0 HB3 PRO A 9 25.650 -4.274 -2.623 1.00 2.35 H new ATOM 0 HG2 PRO A 9 26.868 -1.992 -4.166 1.00 40.23 H new ATOM 0 HG3 PRO A 9 26.373 -3.571 -4.743 1.00 40.23 H new ATOM 0 HD2 PRO A 9 24.812 -1.369 -5.100 1.00 35.53 H new ATOM 0 HD3 PRO A 9 24.113 -2.961 -4.887 1.00 35.53 H new ATOM 130 N GLN A 10 25.494 -1.000 0.011 1.00 34.21 N ATOM 131 CA GLN A 10 26.141 0.039 0.802 1.00 2.42 C ATOM 132 C GLN A 10 27.270 -0.543 1.646 1.00 4.31 C ATOM 133 O GLN A 10 27.234 -1.713 2.025 1.00 61.13 O ATOM 134 CB GLN A 10 25.120 0.734 1.705 1.00 72.33 C ATOM 135 CG GLN A 10 24.875 2.189 1.339 1.00 21.15 C ATOM 136 CD GLN A 10 24.406 3.016 2.520 1.00 33.01 C ATOM 137 OE1 GLN A 10 25.173 3.295 3.441 1.00 3.45 O ATOM 138 NE2 GLN A 10 23.139 3.413 2.499 1.00 53.03 N ATOM 0 H GLN A 10 24.830 -1.574 0.531 1.00 34.21 H new ATOM 0 HA GLN A 10 26.565 0.771 0.115 1.00 2.42 H new ATOM 0 HB2 GLN A 10 24.176 0.192 1.656 1.00 72.33 H new ATOM 0 HB3 GLN A 10 25.465 0.681 2.738 1.00 72.33 H new ATOM 0 HG2 GLN A 10 25.794 2.619 0.941 1.00 21.15 H new ATOM 0 HG3 GLN A 10 24.129 2.240 0.546 1.00 21.15 H new ATOM 0 HE21 GLN A 10 22.538 3.159 1.715 1.00 53.03 H new ATOM 0 HE22 GLN A 10 22.767 3.972 3.267 1.00 53.03 H new ATOM 147 N GLN A 11 28.271 0.282 1.936 1.00 4.12 N ATOM 148 CA GLN A 11 29.412 -0.152 2.735 1.00 75.34 C ATOM 149 C GLN A 11 29.528 0.673 4.012 1.00 51.23 C ATOM 150 O GLN A 11 28.981 1.771 4.122 1.00 25.14 O ATOM 151 CB GLN A 11 30.702 -0.041 1.922 1.00 44.44 C ATOM 152 CG GLN A 11 31.078 -1.323 1.197 1.00 20.10 C ATOM 153 CD GLN A 11 32.578 -1.498 1.060 1.00 34.42 C ATOM 154 OE1 GLN A 11 33.244 -0.727 0.370 1.00 50.23 O ATOM 155 NE2 GLN A 11 33.117 -2.517 1.719 1.00 4.14 N ATOM 0 H GLN A 11 28.315 1.254 1.630 1.00 4.12 H new ATOM 0 HA GLN A 11 29.254 -1.194 3.012 1.00 75.34 H new ATOM 0 HB2 GLN A 11 30.593 0.761 1.192 1.00 44.44 H new ATOM 0 HB3 GLN A 11 31.517 0.243 2.587 1.00 44.44 H new ATOM 0 HG2 GLN A 11 30.664 -2.175 1.736 1.00 20.10 H new ATOM 0 HG3 GLN A 11 30.624 -1.322 0.206 1.00 20.10 H new ATOM 0 HE21 GLN A 11 32.526 -3.131 2.280 1.00 4.14 H new ATOM 0 HE22 GLN A 11 34.122 -2.685 1.665 1.00 4.14 H new ATOM 164 N PRO A 12 30.256 0.134 5.001 1.00 43.42 N ATOM 165 CA PRO A 12 30.462 0.805 6.288 1.00 35.43 C ATOM 166 C PRO A 12 31.356 2.033 6.166 1.00 4.21 C ATOM 167 O PRO A 12 31.768 2.407 5.067 1.00 32.34 O ATOM 168 CB PRO A 12 31.141 -0.269 7.143 1.00 55.24 C ATOM 169 CG PRO A 12 31.812 -1.166 6.161 1.00 75.02 C ATOM 170 CD PRO A 12 30.936 -1.170 4.938 1.00 21.42 C ATOM 0 HA PRO A 12 29.527 1.176 6.708 1.00 35.43 H new ATOM 0 HB2 PRO A 12 31.861 0.171 7.833 1.00 55.24 H new ATOM 0 HB3 PRO A 12 30.414 -0.814 7.745 1.00 55.24 H new ATOM 0 HG2 PRO A 12 32.813 -0.805 5.923 1.00 75.02 H new ATOM 0 HG3 PRO A 12 31.924 -2.172 6.564 1.00 75.02 H new ATOM 0 HD2 PRO A 12 31.522 -1.274 4.025 1.00 21.42 H new ATOM 0 HD3 PRO A 12 30.224 -1.996 4.956 1.00 21.42 H new ATOM 178 N TYR A 13 31.655 2.657 7.300 1.00 15.12 N ATOM 179 CA TYR A 13 32.500 3.845 7.320 1.00 55.24 C ATOM 180 C TYR A 13 33.428 3.834 8.530 1.00 63.51 C ATOM 181 O TYR A 13 33.007 4.117 9.650 1.00 3.01 O ATOM 182 CB TYR A 13 31.638 5.109 7.336 1.00 42.11 C ATOM 183 CG TYR A 13 32.441 6.388 7.411 1.00 41.24 C ATOM 184 CD1 TYR A 13 32.316 7.248 8.495 1.00 35.20 C ATOM 185 CD2 TYR A 13 33.324 6.738 6.397 1.00 62.44 C ATOM 186 CE1 TYR A 13 33.046 8.418 8.567 1.00 25.14 C ATOM 187 CE2 TYR A 13 34.060 7.905 6.461 1.00 22.22 C ATOM 188 CZ TYR A 13 33.918 8.742 7.548 1.00 32.33 C ATOM 189 OH TYR A 13 34.648 9.906 7.616 1.00 41.03 O ATOM 0 H TYR A 13 31.324 2.360 8.218 1.00 15.12 H new ATOM 0 HA TYR A 13 33.111 3.840 6.417 1.00 55.24 H new ATOM 0 HB2 TYR A 13 31.021 5.129 6.438 1.00 42.11 H new ATOM 0 HB3 TYR A 13 30.959 5.065 8.188 1.00 42.11 H new ATOM 0 HD1 TYR A 13 31.636 6.997 9.296 1.00 35.20 H new ATOM 0 HD2 TYR A 13 33.437 6.086 5.544 1.00 62.44 H new ATOM 0 HE1 TYR A 13 32.935 9.076 9.416 1.00 25.14 H new ATOM 0 HE2 TYR A 13 34.743 8.161 5.664 1.00 22.22 H new ATOM 0 HH TYR A 13 35.214 9.984 6.820 1.00 41.03 H new TER 199 TYR A 13