USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 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 SER N :NH3+ -138:sc= 0.0681 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.375 X(o=-0.37,f=-0.089) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00895) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0433 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.682 3.215 3.431 1.00 0.00 N ATOM 2 CA SER A 1 6.484 2.685 4.134 1.00 0.00 C ATOM 3 C SER A 1 5.512 2.035 3.154 1.00 0.00 C ATOM 4 O SER A 1 5.831 1.848 1.980 1.00 0.00 O ATOM 5 CB SER A 1 5.800 3.839 4.869 1.00 0.00 C ATOM 6 OG SER A 1 5.298 3.418 6.125 1.00 0.00 O ATOM 0 H1 SER A 1 8.535 2.995 3.984 1.00 0.00 H new ATOM 0 H2 SER A 1 7.756 2.776 2.491 1.00 0.00 H new ATOM 0 H3 SER A 1 7.595 4.246 3.325 1.00 0.00 H new ATOM 0 HA SER A 1 6.795 1.919 4.844 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.509 4.654 5.012 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.984 4.229 4.260 1.00 0.00 H new ATOM 0 HG SER A 1 4.867 4.174 6.575 1.00 0.00 H new ATOM 14 N TRP A 2 4.326 1.692 3.645 1.00 0.00 N ATOM 15 CA TRP A 2 3.308 1.062 2.813 1.00 0.00 C ATOM 16 C TRP A 2 2.159 2.025 2.540 1.00 0.00 C ATOM 17 O TRP A 2 1.869 2.902 3.354 1.00 0.00 O ATOM 18 CB TRP A 2 2.795 -0.214 3.486 1.00 0.00 C ATOM 19 CG TRP A 2 3.562 -1.427 3.059 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.604 -2.015 3.718 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.366 -2.185 1.860 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.070 -3.090 2.999 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.326 -3.215 1.855 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.473 -2.094 0.790 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.417 -4.141 0.818 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.563 -3.008 -0.233 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.530 -4.021 -0.218 1.00 0.00 C ATOM 0 H TRP A 2 4.046 1.840 4.615 1.00 0.00 H new ATOM 0 HA TRP A 2 3.758 0.796 1.856 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.864 -0.105 4.568 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.740 -0.350 3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.003 -1.684 4.665 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.844 -3.696 3.272 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.723 -1.317 0.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.160 -4.925 0.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.875 -2.944 -1.063 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.577 -4.721 -1.039 1.00 0.00 H new ATOM 38 N THR A 3 1.507 1.866 1.389 1.00 0.00 N ATOM 39 CA THR A 3 0.394 2.741 1.028 1.00 0.00 C ATOM 40 C THR A 3 -0.904 1.954 0.906 1.00 0.00 C ATOM 41 O THR A 3 -1.012 1.033 0.100 1.00 0.00 O ATOM 42 CB THR A 3 0.691 3.463 -0.287 1.00 0.00 C ATOM 43 OG1 THR A 3 1.973 4.065 -0.250 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.315 4.544 -0.617 1.00 0.00 C ATOM 0 H THR A 3 1.727 1.148 0.698 1.00 0.00 H new ATOM 0 HA THR A 3 0.275 3.478 1.822 1.00 0.00 H new ATOM 0 HB THR A 3 0.638 2.694 -1.057 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.145 4.520 -1.101 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.045 5.016 -1.562 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.308 4.103 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.317 5.293 0.175 1.00 0.00 H new ATOM 52 N TRP A 4 -1.888 2.328 1.713 1.00 0.00 N ATOM 53 CA TRP A 4 -3.185 1.662 1.705 1.00 0.00 C ATOM 54 C TRP A 4 -4.161 2.410 0.801 1.00 0.00 C ATOM 55 O TRP A 4 -4.420 3.596 1.004 1.00 0.00 O ATOM 56 CB TRP A 4 -3.734 1.596 3.132 1.00 0.00 C ATOM 57 CG TRP A 4 -4.824 0.608 3.333 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.984 0.810 3.998 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.838 -0.736 2.890 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.745 -0.336 3.979 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.053 -1.305 3.299 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.935 -1.500 2.179 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.384 -2.625 3.012 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.254 -2.813 1.889 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.474 -3.365 2.305 1.00 0.00 C ATOM 0 H TRP A 4 -1.813 3.092 2.384 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.063 0.650 1.318 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.915 1.357 3.811 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.101 2.584 3.411 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.271 1.736 4.474 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.668 -0.446 4.400 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.995 -1.079 1.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.323 -3.050 3.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.555 -3.422 1.335 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.700 -4.393 2.063 1.00 0.00 H new ATOM 76 N GLU A 5 -4.693 1.717 -0.202 1.00 0.00 N ATOM 77 CA GLU A 5 -5.629 2.335 -1.135 1.00 0.00 C ATOM 78 C GLU A 5 -6.774 1.392 -1.500 1.00 0.00 C ATOM 79 O GLU A 5 -6.567 0.368 -2.151 1.00 0.00 O ATOM 80 CB GLU A 5 -4.895 2.773 -2.403 1.00 0.00 C ATOM 81 CG GLU A 5 -4.309 4.173 -2.313 1.00 0.00 C ATOM 82 CD GLU A 5 -4.426 4.938 -3.617 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.205 5.913 -3.666 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.738 4.562 -4.590 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.494 0.734 -0.389 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.058 3.206 -0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.093 2.065 -2.612 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.585 2.730 -3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.819 4.726 -1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.259 4.106 -2.028 1.00 0.00 H new ATOM 91 N ASN A 6 -7.984 1.763 -1.094 1.00 0.00 N ATOM 92 CA ASN A 6 -9.181 0.978 -1.390 1.00 0.00 C ATOM 93 C ASN A 6 -8.987 -0.512 -1.104 1.00 0.00 C ATOM 94 O ASN A 6 -9.364 -1.360 -1.914 1.00 0.00 O ATOM 95 CB ASN A 6 -9.590 1.178 -2.850 1.00 0.00 C ATOM 96 CG ASN A 6 -11.076 1.432 -2.999 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.746 0.808 -3.822 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.600 2.353 -2.198 1.00 0.00 N ATOM 0 H ASN A 6 -8.164 2.610 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.972 1.335 -0.731 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.036 2.018 -3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.315 0.295 -3.427 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.596 2.568 -2.250 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.007 2.846 -1.531 1.00 0.00 H new ATOM 105 N GLY A 7 -8.417 -0.831 0.054 1.00 0.00 N ATOM 106 CA GLY A 7 -8.214 -2.221 0.413 1.00 0.00 C ATOM 107 C GLY A 7 -6.985 -2.837 -0.232 1.00 0.00 C ATOM 108 O GLY A 7 -6.870 -4.060 -0.305 1.00 0.00 O ATOM 0 H GLY A 7 -8.094 -0.155 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.124 -2.299 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.094 -2.796 0.123 1.00 0.00 H new ATOM 112 N LYS A 8 -6.063 -2.001 -0.703 1.00 0.00 N ATOM 113 CA LYS A 8 -4.849 -2.501 -1.341 1.00 0.00 C ATOM 114 C LYS A 8 -3.607 -1.776 -0.830 1.00 0.00 C ATOM 115 O LYS A 8 -3.621 -0.563 -0.627 1.00 0.00 O ATOM 116 CB LYS A 8 -4.950 -2.350 -2.860 1.00 0.00 C ATOM 117 CG LYS A 8 -3.747 -2.902 -3.608 1.00 0.00 C ATOM 118 CD LYS A 8 -3.945 -4.363 -3.984 1.00 0.00 C ATOM 119 CE LYS A 8 -2.742 -5.208 -3.598 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.959 -5.930 -2.314 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.132 -0.984 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.752 -3.556 -1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.849 -2.859 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.066 -1.294 -3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.577 -2.313 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.855 -2.802 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.836 -4.749 -3.489 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.117 -4.443 -5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.536 -5.929 -4.389 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.863 -4.570 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.097 -6.454 -2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.181 -5.245 -1.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.751 -6.596 -2.420 1.00 0.00 H new ATOM 134 N TRP A 9 -2.534 -2.533 -0.629 1.00 0.00 N ATOM 135 CA TRP A 9 -1.275 -1.979 -0.145 1.00 0.00 C ATOM 136 C TRP A 9 -0.314 -1.708 -1.297 1.00 0.00 C ATOM 137 O TRP A 9 -0.233 -2.486 -2.248 1.00 0.00 O ATOM 138 CB TRP A 9 -0.635 -2.955 0.829 1.00 0.00 C ATOM 139 CG TRP A 9 -1.055 -2.755 2.231 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.617 -3.677 3.023 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.932 -1.568 2.999 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.860 -3.150 4.271 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.443 -1.843 4.277 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.436 -0.302 2.724 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.468 -0.884 5.285 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.459 0.649 3.716 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.970 0.357 4.984 1.00 0.00 C ATOM 0 H TRP A 9 -2.512 -3.539 -0.795 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.485 -1.034 0.355 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.883 -3.972 0.526 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.449 -2.859 0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.847 -4.689 2.725 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.279 -3.647 5.057 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.039 -0.068 1.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.864 -1.108 6.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.076 1.638 3.513 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.972 1.126 5.743 1.00 0.00 H new ATOM 158 N THR A 10 0.421 -0.608 -1.199 1.00 0.00 N ATOM 159 CA THR A 10 1.387 -0.241 -2.224 1.00 0.00 C ATOM 160 C THR A 10 2.747 0.037 -1.596 1.00 0.00 C ATOM 161 O THR A 10 2.869 0.873 -0.701 1.00 0.00 O ATOM 162 CB THR A 10 0.905 0.982 -3.006 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.468 1.230 -2.759 1.00 0.00 O ATOM 164 CG2 THR A 10 1.084 0.837 -4.500 1.00 0.00 C ATOM 0 H THR A 10 0.366 0.046 -0.418 1.00 0.00 H new ATOM 0 HA THR A 10 1.486 -1.077 -2.917 1.00 0.00 H new ATOM 0 HB THR A 10 1.521 1.811 -2.658 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.755 2.017 -3.267 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.723 1.737 -4.999 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.140 0.694 -4.728 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.517 -0.025 -4.852 1.00 0.00 H new ATOM 172 N TRP A 11 3.766 -0.674 -2.064 1.00 0.00 N ATOM 173 CA TRP A 11 5.115 -0.506 -1.538 1.00 0.00 C ATOM 174 C TRP A 11 5.880 0.558 -2.317 1.00 0.00 C ATOM 175 O TRP A 11 5.615 0.792 -3.496 1.00 0.00 O ATOM 176 CB TRP A 11 5.873 -1.833 -1.585 1.00 0.00 C ATOM 177 CG TRP A 11 7.298 -1.716 -1.137 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.415 -1.983 -1.874 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.757 -1.292 0.150 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.542 -1.756 -1.121 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.164 -1.331 0.126 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.114 -0.885 1.321 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.937 -0.977 1.229 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.881 -0.533 2.414 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.280 -0.581 2.362 1.00 0.00 C ATOM 0 H TRP A 11 3.684 -1.371 -2.805 1.00 0.00 H new ATOM 0 HA TRP A 11 5.032 -0.178 -0.502 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.360 -2.560 -0.955 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.850 -2.221 -2.603 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.414 -2.323 -2.899 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.503 -1.883 -1.438 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.036 -0.846 1.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 11.016 -1.014 1.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.394 -0.215 3.324 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.852 -0.300 3.234 1.00 0.00 H new ATOM 196 N LYS A 12 6.836 1.195 -1.648 1.00 0.00 N ATOM 197 CA LYS A 12 7.646 2.231 -2.276 1.00 0.00 C ATOM 198 C LYS A 12 8.875 2.548 -1.430 1.00 0.00 C ATOM 199 O LYS A 12 9.617 3.486 -1.720 1.00 0.00 O ATOM 200 CB LYS A 12 6.818 3.500 -2.487 1.00 0.00 C ATOM 201 CG LYS A 12 6.096 3.540 -3.826 1.00 0.00 C ATOM 202 CD LYS A 12 4.585 3.519 -3.650 1.00 0.00 C ATOM 203 CE LYS A 12 3.897 4.465 -4.621 1.00 0.00 C ATOM 204 NZ LYS A 12 2.627 3.894 -5.148 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.068 1.012 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 12 7.979 1.858 -3.245 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.084 3.583 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.473 4.368 -2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.387 4.439 -4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.404 2.688 -4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.214 2.506 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.333 3.799 -2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.689 5.411 -4.121 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.568 4.684 -5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.189 4.570 -5.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.827 3.004 -5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.976 3.708 -4.359 1.00 0.00 H new HETATM 218 N NH2 A 13 9.035 1.844 -0.315 1.00 0.00 N TER 219 NH2 A 13