USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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+ -127:sc= 0.104 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 69:sc= 1.11 USER MOD Single : A 6 ASN : amide:sc= -0.363 X(o=-0.36,f=-0.046) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.879 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.636 3.159 3.484 1.00 0.00 N ATOM 2 CA SER A 1 6.410 2.687 4.180 1.00 0.00 C ATOM 3 C SER A 1 5.437 2.037 3.202 1.00 0.00 C ATOM 4 O SER A 1 5.743 1.880 2.020 1.00 0.00 O ATOM 5 CB SER A 1 5.748 3.884 4.866 1.00 0.00 C ATOM 6 OG SER A 1 6.537 4.354 5.945 1.00 0.00 O ATOM 0 H1 SER A 1 8.476 2.771 3.959 1.00 0.00 H new ATOM 0 H2 SER A 1 7.619 2.838 2.495 1.00 0.00 H new ATOM 0 H3 SER A 1 7.672 4.198 3.510 1.00 0.00 H new ATOM 0 HA SER A 1 6.685 1.934 4.919 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.601 4.686 4.143 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.761 3.598 5.230 1.00 0.00 H new ATOM 0 HG SER A 1 6.093 5.120 6.365 1.00 0.00 H new ATOM 14 N TRP A 2 4.265 1.660 3.703 1.00 0.00 N ATOM 15 CA TRP A 2 3.248 1.027 2.872 1.00 0.00 C ATOM 16 C TRP A 2 2.102 1.992 2.591 1.00 0.00 C ATOM 17 O TRP A 2 1.800 2.861 3.408 1.00 0.00 O ATOM 18 CB TRP A 2 2.730 -0.245 3.549 1.00 0.00 C ATOM 19 CG TRP A 2 3.495 -1.462 3.131 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.523 -2.059 3.803 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.311 -2.216 1.927 1.00 0.00 C ATOM 22 NE1 TRP A 2 4.992 -3.135 3.088 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.263 -3.252 1.933 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.433 -2.116 0.845 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.363 -4.176 0.895 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.532 -3.028 -0.179 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.491 -4.048 -0.153 1.00 0.00 C ATOM 0 H TRP A 2 3.996 1.782 4.679 1.00 0.00 H new ATOM 0 HA TRP A 2 3.700 0.754 1.918 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.796 -0.131 4.631 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.676 -0.380 3.306 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.911 -1.733 4.757 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.758 -3.747 3.371 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.688 -1.335 0.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.101 -4.964 0.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.857 -2.956 -1.019 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.544 -4.747 -0.975 1.00 0.00 H new ATOM 38 N THR A 3 1.467 1.843 1.429 1.00 0.00 N ATOM 39 CA THR A 3 0.359 2.721 1.059 1.00 0.00 C ATOM 40 C THR A 3 -0.941 1.938 0.930 1.00 0.00 C ATOM 41 O THR A 3 -1.046 1.017 0.124 1.00 0.00 O ATOM 42 CB THR A 3 0.668 3.439 -0.256 1.00 0.00 C ATOM 43 OG1 THR A 3 2.063 3.449 -0.507 1.00 0.00 O ATOM 44 CG2 THR A 3 0.188 4.874 -0.281 1.00 0.00 C ATOM 0 H THR A 3 1.697 1.131 0.735 1.00 0.00 H new ATOM 0 HA THR A 3 0.237 3.460 1.851 1.00 0.00 H new ATOM 0 HB THR A 3 0.133 2.879 -1.023 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.366 2.539 -0.707 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.439 5.325 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.893 4.899 -0.140 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.672 5.433 0.520 1.00 0.00 H new ATOM 52 N TRP A 4 -1.930 2.315 1.729 1.00 0.00 N ATOM 53 CA TRP A 4 -3.228 1.651 1.713 1.00 0.00 C ATOM 54 C TRP A 4 -4.198 2.403 0.806 1.00 0.00 C ATOM 55 O TRP A 4 -4.455 3.590 1.010 1.00 0.00 O ATOM 56 CB TRP A 4 -3.785 1.582 3.136 1.00 0.00 C ATOM 57 CG TRP A 4 -4.875 0.593 3.331 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.035 0.792 3.995 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.889 -0.749 2.881 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.797 -0.353 3.970 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.105 -1.319 3.286 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.987 -1.510 2.166 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.438 -2.637 2.991 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.306 -2.822 1.870 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.527 -3.375 2.282 1.00 0.00 C ATOM 0 H TRP A 4 -1.858 3.080 2.399 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.105 0.640 1.325 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.970 1.343 3.819 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.155 2.569 3.415 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.322 1.716 4.475 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.720 -0.464 4.389 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.047 -1.087 1.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.379 -3.062 3.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.606 -3.429 1.315 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.754 -4.402 2.036 1.00 0.00 H new ATOM 76 N GLU A 5 -4.727 1.715 -0.202 1.00 0.00 N ATOM 77 CA GLU A 5 -5.656 2.337 -1.138 1.00 0.00 C ATOM 78 C GLU A 5 -6.801 1.397 -1.513 1.00 0.00 C ATOM 79 O GLU A 5 -6.594 0.378 -2.172 1.00 0.00 O ATOM 80 CB GLU A 5 -4.913 2.780 -2.401 1.00 0.00 C ATOM 81 CG GLU A 5 -5.286 4.179 -2.866 1.00 0.00 C ATOM 82 CD GLU A 5 -4.219 5.205 -2.539 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.020 4.871 -2.647 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.582 6.344 -2.177 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.529 0.732 -0.390 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.087 3.207 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.840 2.742 -2.214 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.122 2.072 -3.203 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.456 4.167 -3.943 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.225 4.475 -2.399 1.00 0.00 H new ATOM 91 N ASN A 6 -8.012 1.766 -1.106 1.00 0.00 N ATOM 92 CA ASN A 6 -9.209 0.983 -1.409 1.00 0.00 C ATOM 93 C ASN A 6 -9.014 -0.510 -1.134 1.00 0.00 C ATOM 94 O ASN A 6 -9.390 -1.352 -1.950 1.00 0.00 O ATOM 95 CB ASN A 6 -9.617 1.199 -2.870 1.00 0.00 C ATOM 96 CG ASN A 6 -11.052 1.671 -3.003 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.363 2.521 -3.836 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.935 1.119 -2.178 1.00 0.00 N ATOM 0 H ASN A 6 -8.192 2.609 -0.561 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.002 1.332 -0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.952 1.932 -3.326 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.491 0.267 -3.422 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.916 1.397 -2.220 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.632 0.417 -1.502 1.00 0.00 H new ATOM 105 N GLY A 7 -8.445 -0.837 0.021 1.00 0.00 N ATOM 106 CA GLY A 7 -8.242 -2.229 0.371 1.00 0.00 C ATOM 107 C GLY A 7 -7.009 -2.838 -0.274 1.00 0.00 C ATOM 108 O GLY A 7 -6.894 -4.061 -0.360 1.00 0.00 O ATOM 0 H GLY A 7 -8.122 -0.166 0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.157 -2.315 1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.120 -2.803 0.074 1.00 0.00 H new ATOM 112 N LYS A 8 -6.084 -1.997 -0.729 1.00 0.00 N ATOM 113 CA LYS A 8 -4.866 -2.490 -1.365 1.00 0.00 C ATOM 114 C LYS A 8 -3.628 -1.771 -0.836 1.00 0.00 C ATOM 115 O LYS A 8 -3.643 -0.561 -0.616 1.00 0.00 O ATOM 116 CB LYS A 8 -4.956 -2.320 -2.882 1.00 0.00 C ATOM 117 CG LYS A 8 -3.831 -3.007 -3.639 1.00 0.00 C ATOM 118 CD LYS A 8 -4.021 -4.516 -3.677 1.00 0.00 C ATOM 119 CE LYS A 8 -2.821 -5.247 -3.097 1.00 0.00 C ATOM 120 NZ LYS A 8 -3.228 -6.419 -2.274 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.153 -0.981 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.772 -3.549 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.911 -2.717 -3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.947 -1.257 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.787 -2.620 -4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.877 -2.772 -3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.917 -4.785 -3.117 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.181 -4.837 -4.706 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.173 -5.580 -3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.238 -4.559 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.381 -6.890 -1.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.826 -6.099 -1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.762 -7.089 -2.864 1.00 0.00 H new ATOM 134 N TRP A 9 -2.555 -2.530 -0.637 1.00 0.00 N ATOM 135 CA TRP A 9 -1.301 -1.981 -0.136 1.00 0.00 C ATOM 136 C TRP A 9 -0.327 -1.700 -1.275 1.00 0.00 C ATOM 137 O TRP A 9 -0.242 -2.465 -2.235 1.00 0.00 O ATOM 138 CB TRP A 9 -0.674 -2.965 0.838 1.00 0.00 C ATOM 139 CG TRP A 9 -1.110 -2.772 2.236 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.683 -3.698 3.016 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.993 -1.591 3.013 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.940 -3.178 4.264 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.520 -1.872 4.283 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.491 -0.324 2.752 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.555 -0.920 5.297 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.523 0.621 3.750 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.051 0.322 5.010 1.00 0.00 C ATOM 0 H TRP A 9 -2.530 -3.534 -0.817 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.515 -1.039 0.369 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.921 -3.980 0.526 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.411 -2.871 0.788 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.911 -4.708 2.709 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.370 -3.678 5.042 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.082 -0.084 1.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.963 -1.150 6.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.134 1.610 3.558 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.062 1.086 5.773 1.00 0.00 H new ATOM 158 N THR A 10 0.413 -0.605 -1.153 1.00 0.00 N ATOM 159 CA THR A 10 1.392 -0.227 -2.162 1.00 0.00 C ATOM 160 C THR A 10 2.747 0.033 -1.514 1.00 0.00 C ATOM 161 O THR A 10 2.863 0.855 -0.605 1.00 0.00 O ATOM 162 CB THR A 10 0.925 1.012 -2.928 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.406 1.350 -2.579 1.00 0.00 O ATOM 164 CG2 THR A 10 0.974 0.833 -4.429 1.00 0.00 C ATOM 0 H THR A 10 0.353 0.038 -0.363 1.00 0.00 H new ATOM 0 HA THR A 10 1.494 -1.051 -2.868 1.00 0.00 H new ATOM 0 HB THR A 10 1.617 1.805 -2.646 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.683 2.146 -3.079 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.631 1.746 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.998 0.621 -4.737 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.329 0.003 -4.718 1.00 0.00 H new ATOM 172 N TRP A 11 3.767 -0.675 -1.982 1.00 0.00 N ATOM 173 CA TRP A 11 5.110 -0.520 -1.439 1.00 0.00 C ATOM 174 C TRP A 11 5.890 0.549 -2.196 1.00 0.00 C ATOM 175 O TRP A 11 5.638 0.799 -3.375 1.00 0.00 O ATOM 176 CB TRP A 11 5.862 -1.850 -1.489 1.00 0.00 C ATOM 177 CG TRP A 11 7.277 -1.748 -1.007 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.409 -2.025 -1.717 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.709 -1.331 0.292 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.520 -1.811 -0.937 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.116 -1.384 0.301 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.043 -0.920 1.449 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.866 -1.040 1.423 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.788 -0.579 2.561 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.187 -0.640 2.541 1.00 0.00 C ATOM 0 H TRP A 11 3.690 -1.360 -2.734 1.00 0.00 H new ATOM 0 HA TRP A 11 5.016 -0.203 -0.400 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.331 -2.583 -0.882 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.860 -2.222 -2.513 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.429 -2.363 -2.743 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.487 -1.948 -1.231 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.964 -0.870 1.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.945 -1.087 1.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.283 -0.260 3.461 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.741 -0.366 3.426 1.00 0.00 H new ATOM 196 N LYS A 12 6.841 1.174 -1.510 1.00 0.00 N ATOM 197 CA LYS A 12 7.664 2.213 -2.116 1.00 0.00 C ATOM 198 C LYS A 12 8.837 2.575 -1.210 1.00 0.00 C ATOM 199 O LYS A 12 8.657 3.203 -0.167 1.00 0.00 O ATOM 200 CB LYS A 12 6.820 3.457 -2.406 1.00 0.00 C ATOM 201 CG LYS A 12 6.513 3.655 -3.881 1.00 0.00 C ATOM 202 CD LYS A 12 5.263 4.497 -4.082 1.00 0.00 C ATOM 203 CE LYS A 12 5.432 5.482 -5.228 1.00 0.00 C ATOM 204 NZ LYS A 12 4.784 4.999 -6.478 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.061 0.979 -0.533 1.00 0.00 H new ATOM 0 HA LYS A 12 8.061 1.827 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.882 3.386 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.344 4.336 -2.031 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.360 4.137 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.380 2.685 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.413 3.845 -4.284 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.038 5.040 -3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.004 6.444 -4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.494 5.647 -5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.923 5.700 -7.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.210 4.094 -6.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.766 4.866 -6.312 1.00 0.00 H new HETATM 218 N NH2 A 13 10.023 2.076 -1.536 1.00 0.00 N TER 219 NH2 A 13