USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 hydrogens (2 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -3.36! C(o=-3.4!,f=-1.8!) USER MOD Single : A 18 GLN : amide:sc= -0.0182 X(o=-0.018,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.119 X(o=-0.12,f=0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 2.503 -6.834 6.642 1.00 0.00 N ATOM 2 CA LEU A 11 2.107 -5.530 6.141 1.00 0.00 C ATOM 3 C LEU A 11 3.178 -5.011 5.179 1.00 0.00 C ATOM 4 O LEU A 11 3.604 -3.862 5.279 1.00 0.00 O ATOM 5 CB LEU A 11 1.810 -4.577 7.301 1.00 0.00 C ATOM 6 CG LEU A 11 2.903 -4.455 8.366 1.00 0.00 C ATOM 7 CD1 LEU A 11 3.023 -3.015 8.867 1.00 0.00 C ATOM 8 CD2 LEU A 11 2.667 -5.442 9.510 1.00 0.00 C ATOM 0 HA LEU A 11 1.178 -5.606 5.575 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.618 -3.586 6.891 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.891 -4.904 7.788 1.00 0.00 H new ATOM 0 HG LEU A 11 3.857 -4.716 7.907 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.806 -2.957 9.623 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.274 -2.359 8.033 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.075 -2.701 9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.458 -5.334 10.252 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.703 -5.237 9.975 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.672 -6.460 9.119 1.00 0.00 H new ATOM 20 N SER A 12 3.582 -5.884 4.269 1.00 0.00 N ATOM 21 CA SER A 12 4.595 -5.529 3.289 1.00 0.00 C ATOM 22 C SER A 12 3.929 -5.028 2.005 1.00 0.00 C ATOM 23 O SER A 12 3.293 -5.801 1.290 1.00 0.00 O ATOM 24 CB SER A 12 5.507 -6.718 2.984 1.00 0.00 C ATOM 25 OG SER A 12 6.867 -6.321 2.825 1.00 0.00 O ATOM 0 H SER A 12 3.227 -6.837 4.189 1.00 0.00 H new ATOM 0 HA SER A 12 5.210 -4.732 3.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.434 -7.447 3.791 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.165 -7.213 2.075 1.00 0.00 H new ATOM 0 HG SER A 12 7.417 -7.109 2.633 1.00 0.00 H new ATOM 31 N GLY A 13 4.098 -3.738 1.754 1.00 0.00 N ATOM 32 CA GLY A 13 3.522 -3.126 0.569 1.00 0.00 C ATOM 33 C GLY A 13 3.706 -4.021 -0.657 1.00 0.00 C ATOM 34 O GLY A 13 2.770 -4.695 -1.085 1.00 0.00 O ATOM 0 H GLY A 13 4.625 -3.100 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.460 -2.940 0.731 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.991 -2.159 0.391 1.00 0.00 H new ATOM 38 N ALA A 14 4.919 -4.000 -1.189 1.00 0.00 N ATOM 39 CA ALA A 14 5.238 -4.802 -2.357 1.00 0.00 C ATOM 40 C ALA A 14 4.548 -4.205 -3.584 1.00 0.00 C ATOM 41 O ALA A 14 5.212 -3.767 -4.523 1.00 0.00 O ATOM 42 CB ALA A 14 4.829 -6.255 -2.107 1.00 0.00 C ATOM 0 H ALA A 14 5.693 -3.440 -0.832 1.00 0.00 H new ATOM 0 HA ALA A 14 6.311 -4.794 -2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.069 -6.856 -2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.370 -6.642 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.757 -6.303 -1.916 1.00 0.00 H new ATOM 48 N GLN A 15 3.223 -4.206 -3.538 1.00 0.00 N ATOM 49 CA GLN A 15 2.436 -3.670 -4.635 1.00 0.00 C ATOM 50 C GLN A 15 2.555 -2.146 -4.678 1.00 0.00 C ATOM 51 O GLN A 15 2.048 -1.506 -5.598 1.00 0.00 O ATOM 52 CB GLN A 15 0.973 -4.103 -4.522 1.00 0.00 C ATOM 53 CG GLN A 15 0.793 -5.551 -4.980 1.00 0.00 C ATOM 54 CD GLN A 15 -0.621 -5.784 -5.517 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.560 -6.035 -4.780 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.720 -5.688 -6.841 1.00 0.00 N ATOM 0 H GLN A 15 2.675 -4.570 -2.758 1.00 0.00 H new ATOM 0 HA GLN A 15 2.829 -4.072 -5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.638 -4.000 -3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.348 -3.446 -5.127 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.523 -5.785 -5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.985 -6.227 -4.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.106 -5.475 -7.400 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.622 -5.827 -7.296 1.00 0.00 H new ATOM 65 N TYR A 16 3.227 -1.608 -3.671 1.00 0.00 N ATOM 66 CA TYR A 16 3.420 -0.169 -3.582 1.00 0.00 C ATOM 67 C TYR A 16 4.688 0.261 -4.322 1.00 0.00 C ATOM 68 O TYR A 16 4.922 1.452 -4.517 1.00 0.00 O ATOM 69 CB TYR A 16 3.580 0.143 -2.093 1.00 0.00 C ATOM 70 CG TYR A 16 3.392 1.621 -1.744 1.00 0.00 C ATOM 71 CD1 TYR A 16 2.124 2.121 -1.526 1.00 0.00 C ATOM 72 CD2 TYR A 16 4.489 2.452 -1.646 1.00 0.00 C ATOM 73 CE1 TYR A 16 1.946 3.512 -1.198 1.00 0.00 C ATOM 74 CE2 TYR A 16 4.311 3.843 -1.317 1.00 0.00 C ATOM 75 CZ TYR A 16 3.048 4.305 -1.110 1.00 0.00 C ATOM 76 OH TYR A 16 2.880 5.617 -0.799 1.00 0.00 O ATOM 0 H TYR A 16 3.645 -2.142 -2.909 1.00 0.00 H new ATOM 0 HA TYR A 16 2.580 0.360 -4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.858 -0.448 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.572 -0.173 -1.771 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.266 1.470 -1.601 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.481 2.060 -1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.960 3.917 -1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.161 4.504 -1.236 1.00 0.00 H new ATOM 0 HH TYR A 16 3.753 6.061 -0.770 1.00 0.00 H new ATOM 86 N GLN A 17 5.472 -0.733 -4.712 1.00 0.00 N ATOM 87 CA GLN A 17 6.711 -0.472 -5.425 1.00 0.00 C ATOM 88 C GLN A 17 6.566 -0.855 -6.899 1.00 0.00 C ATOM 89 O GLN A 17 7.553 -1.156 -7.567 1.00 0.00 O ATOM 90 CB GLN A 17 7.883 -1.215 -4.780 1.00 0.00 C ATOM 91 CG GLN A 17 9.046 -0.262 -4.496 1.00 0.00 C ATOM 92 CD GLN A 17 9.291 -0.127 -2.992 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.016 -0.897 -2.383 1.00 0.00 O ATOM 94 NE2 GLN A 17 8.646 0.890 -2.428 1.00 0.00 N ATOM 0 H GLN A 17 5.274 -1.720 -4.548 1.00 0.00 H new ATOM 0 HA GLN A 17 6.923 0.596 -5.365 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.555 -1.682 -3.851 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.217 -2.016 -5.439 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.949 -0.630 -4.983 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.830 0.718 -4.922 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.055 1.497 -2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.743 1.063 -1.427 1.00 0.00 H new ATOM 103 N GLN A 18 5.325 -0.829 -7.365 1.00 0.00 N ATOM 104 CA GLN A 18 5.037 -1.170 -8.748 1.00 0.00 C ATOM 105 C GLN A 18 4.310 -0.013 -9.438 1.00 0.00 C ATOM 106 O GLN A 18 3.885 -0.140 -10.586 1.00 0.00 O ATOM 107 CB GLN A 18 4.221 -2.461 -8.836 1.00 0.00 C ATOM 108 CG GLN A 18 5.013 -3.561 -9.546 1.00 0.00 C ATOM 109 CD GLN A 18 4.462 -4.945 -9.196 1.00 0.00 C ATOM 110 OE1 GLN A 18 3.293 -5.241 -9.385 1.00 0.00 O ATOM 111 NE2 GLN A 18 5.365 -5.773 -8.680 1.00 0.00 N ATOM 0 H GLN A 18 4.508 -0.577 -6.809 1.00 0.00 H new ATOM 0 HA GLN A 18 5.981 -1.341 -9.265 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.949 -2.793 -7.834 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.291 -2.272 -9.373 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.967 -3.409 -10.624 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.063 -3.501 -9.260 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.327 -5.461 -8.549 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.096 -6.721 -8.416 1.00 0.00 H new ATOM 120 N HIS A 19 4.189 1.087 -8.710 1.00 0.00 N ATOM 121 CA HIS A 19 3.521 2.264 -9.239 1.00 0.00 C ATOM 122 C HIS A 19 4.535 3.396 -9.410 1.00 0.00 C ATOM 123 O HIS A 19 4.242 4.406 -10.047 1.00 0.00 O ATOM 124 CB HIS A 19 2.335 2.658 -8.356 1.00 0.00 C ATOM 125 CG HIS A 19 1.154 1.723 -8.459 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.181 1.849 -9.434 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.801 0.645 -7.700 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.714 0.888 -9.260 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.327 0.142 -8.186 1.00 0.00 N ATOM 0 H HIS A 19 4.542 1.188 -7.758 1.00 0.00 H new ATOM 0 HA HIS A 19 3.108 2.041 -10.223 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.665 2.696 -7.318 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.013 3.664 -8.625 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.347 0.266 -6.849 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.595 0.724 -9.863 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.823 -0.669 -7.817 1.00 0.00 H new ATOM 137 N GLY A 20 5.708 3.190 -8.828 1.00 0.00 N ATOM 138 CA GLY A 20 6.767 4.181 -8.907 1.00 0.00 C ATOM 139 C GLY A 20 6.269 5.555 -8.452 1.00 0.00 C ATOM 140 O GLY A 20 6.559 6.567 -9.089 1.00 0.00 O ATOM 0 H GLY A 20 5.948 2.351 -8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.607 3.871 -8.286 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.135 4.245 -9.931 1.00 0.00 H new ATOM 144 N ARG A 21 5.528 5.546 -7.354 1.00 0.00 N ATOM 145 CA ARG A 21 4.987 6.778 -6.807 1.00 0.00 C ATOM 146 C ARG A 21 5.976 7.399 -5.819 1.00 0.00 C ATOM 147 O ARG A 21 5.638 8.344 -5.107 1.00 0.00 O ATOM 148 CB ARG A 21 3.656 6.526 -6.094 1.00 0.00 C ATOM 149 CG ARG A 21 2.476 6.953 -6.970 1.00 0.00 C ATOM 150 CD ARG A 21 1.749 8.154 -6.363 1.00 0.00 C ATOM 151 NE ARG A 21 0.285 7.985 -6.508 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.598 9.007 -6.503 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.172 10.280 -6.359 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.884 8.741 -6.641 1.00 0.00 N ATOM 0 H ARG A 21 5.290 4.705 -6.828 1.00 0.00 H new ATOM 0 HA ARG A 21 4.818 7.464 -7.637 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.566 5.468 -5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.633 7.076 -5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.833 7.206 -7.969 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.781 6.121 -7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.010 8.253 -5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.068 9.071 -6.858 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.079 7.039 -6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.823 10.476 -6.253 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.846 11.046 -6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.196 7.776 -6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.565 9.500 -6.639 1.00 0.00 H new ATOM 167 N ALA A 22 7.178 6.843 -5.806 1.00 0.00 N ATOM 168 CA ALA A 22 8.220 7.331 -4.918 1.00 0.00 C ATOM 169 C ALA A 22 9.523 6.583 -5.207 1.00 0.00 C ATOM 170 O ALA A 22 10.462 7.154 -5.758 1.00 0.00 O ATOM 171 CB ALA A 22 7.766 7.173 -3.466 1.00 0.00 C ATOM 0 H ALA A 22 7.454 6.059 -6.397 1.00 0.00 H new ATOM 0 HA ALA A 22 8.405 8.391 -5.089 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.547 7.539 -2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.853 7.747 -3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.574 6.121 -3.257 1.00 0.00 H new ATOM 177 N LEU A 23 9.537 5.315 -4.820 1.00 0.00 N ATOM 178 CA LEU A 23 10.710 4.483 -5.030 1.00 0.00 C ATOM 179 C LEU A 23 10.685 3.924 -6.454 1.00 0.00 C ATOM 180 O LEU A 23 9.717 3.279 -6.855 1.00 0.00 O ATOM 181 CB LEU A 23 10.803 3.405 -3.949 1.00 0.00 C ATOM 182 CG LEU A 23 11.051 3.904 -2.524 1.00 0.00 C ATOM 183 CD1 LEU A 23 10.922 2.763 -1.512 1.00 0.00 C ATOM 184 CD2 LEU A 23 12.403 4.613 -2.418 1.00 0.00 C ATOM 0 H LEU A 23 8.756 4.845 -4.363 1.00 0.00 H new ATOM 0 HA LEU A 23 11.619 5.076 -4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.876 2.831 -3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.606 2.718 -4.217 1.00 0.00 H new ATOM 0 HG LEU A 23 10.282 4.638 -2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.103 3.145 -0.507 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.918 2.342 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.653 1.988 -1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.554 4.958 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.200 3.920 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.420 5.467 -3.095 1.00 0.00 H new HETATM 196 N NH2 A 224 11.761 4.192 -7.180 1.00 0.00 N TER 199 NH2 A 224