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+ -133:sc= 0.0915 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.118 USER MOD Single : A 3 THR OG1 : rot 73:sc= 1.17 USER MOD Single : A 6 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.087) USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.8) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.946 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.696 3.194 3.444 1.00 0.00 N ATOM 2 CA SER A 1 6.488 2.675 4.138 1.00 0.00 C ATOM 3 C SER A 1 5.526 2.019 3.153 1.00 0.00 C ATOM 4 O SER A 1 5.857 1.824 1.983 1.00 0.00 O ATOM 5 CB SER A 1 5.799 3.838 4.853 1.00 0.00 C ATOM 6 OG SER A 1 4.782 3.373 5.723 1.00 0.00 O ATOM 0 H1 SER A 1 8.548 2.903 3.965 1.00 0.00 H new ATOM 0 H2 SER A 1 7.733 2.810 2.478 1.00 0.00 H new ATOM 0 H3 SER A 1 7.653 4.232 3.402 1.00 0.00 H new ATOM 0 HA SER A 1 6.789 1.915 4.859 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.535 4.407 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.369 4.518 4.117 1.00 0.00 H new ATOM 0 HG SER A 1 4.359 4.136 6.169 1.00 0.00 H new ATOM 14 N TRP A 2 4.335 1.680 3.634 1.00 0.00 N ATOM 15 CA TRP A 2 3.324 1.046 2.796 1.00 0.00 C ATOM 16 C TRP A 2 2.180 2.010 2.504 1.00 0.00 C ATOM 17 O TRP A 2 1.890 2.898 3.306 1.00 0.00 O ATOM 18 CB TRP A 2 2.801 -0.225 3.471 1.00 0.00 C ATOM 19 CG TRP A 2 3.565 -1.444 3.056 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.603 -2.030 3.721 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.367 -2.212 1.864 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.065 -3.114 3.012 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.321 -3.246 1.868 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.474 -2.126 0.792 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.409 -4.182 0.839 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.561 -3.050 -0.222 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.523 -4.067 -0.198 1.00 0.00 C ATOM 0 H TRP A 2 4.046 1.834 4.600 1.00 0.00 H new ATOM 0 HA TRP A 2 3.784 0.773 1.846 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.863 -0.111 4.553 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.748 -0.358 3.224 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.003 -1.692 4.666 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.836 -3.721 3.292 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.728 -1.346 0.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.149 -4.969 0.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.874 -2.990 -1.053 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.567 -4.774 -1.013 1.00 0.00 H new ATOM 38 N THR A 3 1.533 1.840 1.352 1.00 0.00 N ATOM 39 CA THR A 3 0.425 2.716 0.975 1.00 0.00 C ATOM 40 C THR A 3 -0.880 1.937 0.871 1.00 0.00 C ATOM 41 O THR A 3 -0.996 1.002 0.082 1.00 0.00 O ATOM 42 CB THR A 3 0.726 3.409 -0.356 1.00 0.00 C ATOM 43 OG1 THR A 3 2.106 3.325 -0.666 1.00 0.00 O ATOM 44 CG2 THR A 3 0.343 4.873 -0.367 1.00 0.00 C ATOM 0 H THR A 3 1.753 1.113 0.671 1.00 0.00 H new ATOM 0 HA THR A 3 0.313 3.470 1.754 1.00 0.00 H new ATOM 0 HB THR A 3 0.122 2.885 -1.097 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.327 2.407 -0.927 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.583 5.304 -1.339 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.726 4.971 -0.180 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.897 5.400 0.410 1.00 0.00 H new ATOM 52 N TRP A 4 -1.860 2.332 1.672 1.00 0.00 N ATOM 53 CA TRP A 4 -3.161 1.674 1.678 1.00 0.00 C ATOM 54 C TRP A 4 -4.139 2.421 0.775 1.00 0.00 C ATOM 55 O TRP A 4 -4.388 3.611 0.969 1.00 0.00 O ATOM 56 CB TRP A 4 -3.702 1.623 3.109 1.00 0.00 C ATOM 57 CG TRP A 4 -4.795 0.641 3.326 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.948 0.854 3.999 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.820 -0.706 2.892 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.715 -0.288 3.995 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.035 -1.265 3.316 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.928 -1.481 2.179 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.377 -2.585 3.042 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.257 -2.794 1.902 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.477 -3.336 2.332 1.00 0.00 C ATOM 0 H TRP A 4 -1.779 3.108 2.329 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.047 0.659 1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.880 1.387 3.785 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.064 2.614 3.381 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.226 1.785 4.471 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.634 -0.390 4.425 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.988 -1.068 1.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.316 -3.002 3.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.566 -3.411 1.347 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.712 -4.364 2.099 1.00 0.00 H new ATOM 76 N GLU A 5 -4.682 1.725 -0.220 1.00 0.00 N ATOM 77 CA GLU A 5 -5.620 2.341 -1.152 1.00 0.00 C ATOM 78 C GLU A 5 -6.773 1.402 -1.502 1.00 0.00 C ATOM 79 O GLU A 5 -6.577 0.373 -2.149 1.00 0.00 O ATOM 80 CB GLU A 5 -4.892 2.765 -2.428 1.00 0.00 C ATOM 81 CG GLU A 5 -5.388 4.082 -3.003 1.00 0.00 C ATOM 82 CD GLU A 5 -6.243 3.893 -4.241 1.00 0.00 C ATOM 83 OE1 GLU A 5 -7.215 3.112 -4.178 1.00 0.00 O ATOM 84 OE2 GLU A 5 -5.940 4.528 -5.273 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.490 0.740 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.041 3.219 -0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.826 2.849 -2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.008 1.984 -3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.965 4.611 -2.245 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.533 4.712 -3.249 1.00 0.00 H new ATOM 91 N ASN A 6 -7.977 1.781 -1.087 1.00 0.00 N ATOM 92 CA ASN A 6 -9.181 1.000 -1.367 1.00 0.00 C ATOM 93 C ASN A 6 -8.990 -0.490 -1.075 1.00 0.00 C ATOM 94 O ASN A 6 -9.379 -1.340 -1.876 1.00 0.00 O ATOM 95 CB ASN A 6 -9.602 1.194 -2.825 1.00 0.00 C ATOM 96 CG ASN A 6 -11.089 1.455 -2.961 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.769 0.831 -3.776 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.600 2.383 -2.161 1.00 0.00 N ATOM 0 H ASN A 6 -8.148 2.632 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.965 1.364 -0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.048 2.029 -3.254 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.336 0.306 -3.399 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.595 2.604 -2.207 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.998 2.875 -1.501 1.00 0.00 H new ATOM 105 N GLY A 7 -8.411 -0.805 0.079 1.00 0.00 N ATOM 106 CA GLY A 7 -8.210 -2.194 0.444 1.00 0.00 C ATOM 107 C GLY A 7 -6.988 -2.817 -0.207 1.00 0.00 C ATOM 108 O GLY A 7 -6.881 -4.041 -0.281 1.00 0.00 O ATOM 0 H GLY A 7 -8.079 -0.127 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.113 -2.267 1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.094 -2.767 0.164 1.00 0.00 H new ATOM 112 N LYS A 8 -6.064 -1.986 -0.683 1.00 0.00 N ATOM 113 CA LYS A 8 -4.856 -2.494 -1.328 1.00 0.00 C ATOM 114 C LYS A 8 -3.607 -1.775 -0.823 1.00 0.00 C ATOM 115 O LYS A 8 -3.614 -0.563 -0.617 1.00 0.00 O ATOM 116 CB LYS A 8 -4.964 -2.340 -2.846 1.00 0.00 C ATOM 117 CG LYS A 8 -3.770 -2.903 -3.601 1.00 0.00 C ATOM 118 CD LYS A 8 -4.085 -4.259 -4.213 1.00 0.00 C ATOM 119 CE LYS A 8 -4.453 -5.279 -3.148 1.00 0.00 C ATOM 120 NZ LYS A 8 -3.285 -5.642 -2.298 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.127 -0.969 -0.635 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.764 -3.550 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.869 -2.840 -3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.071 -1.283 -3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.475 -2.208 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.921 -2.997 -2.923 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.908 -4.158 -4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.222 -4.615 -4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.248 -4.877 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.847 -6.176 -3.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.204 -6.677 -2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.417 -5.249 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.417 -5.253 -1.342 1.00 0.00 H new ATOM 134 N TRP A 9 -2.537 -2.538 -0.627 1.00 0.00 N ATOM 135 CA TRP A 9 -1.273 -1.991 -0.149 1.00 0.00 C ATOM 136 C TRP A 9 -0.313 -1.728 -1.303 1.00 0.00 C ATOM 137 O TRP A 9 -0.240 -2.506 -2.254 1.00 0.00 O ATOM 138 CB TRP A 9 -0.638 -2.967 0.829 1.00 0.00 C ATOM 139 CG TRP A 9 -1.058 -2.757 2.230 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.627 -3.672 3.026 1.00 0.00 C ATOM 141 CD2 TRP A 9 -0.927 -1.568 2.993 1.00 0.00 C ATOM 142 NE1 TRP A 9 -1.868 -3.138 4.271 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.442 -1.834 4.272 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.423 -0.307 2.714 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.462 -0.870 5.276 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.440 0.649 3.702 1.00 0.00 C ATOM 147 CH2 TRP A 9 -0.955 0.366 4.971 1.00 0.00 C ATOM 0 H TRP A 9 -2.521 -3.544 -0.793 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.476 -1.042 0.348 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.892 -3.984 0.531 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.447 -2.878 0.766 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.863 -4.684 2.732 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.291 -3.628 5.059 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.024 -0.079 1.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.861 -1.087 6.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.049 1.634 3.495 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.953 1.138 5.726 1.00 0.00 H new ATOM 158 N THR A 10 0.430 -0.633 -1.206 1.00 0.00 N ATOM 159 CA THR A 10 1.397 -0.271 -2.233 1.00 0.00 C ATOM 160 C THR A 10 2.760 -0.003 -1.607 1.00 0.00 C ATOM 161 O THR A 10 2.889 0.832 -0.712 1.00 0.00 O ATOM 162 CB THR A 10 0.921 0.958 -3.012 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.390 1.327 -2.621 1.00 0.00 O ATOM 164 CG2 THR A 10 0.909 0.741 -4.509 1.00 0.00 C ATOM 0 H THR A 10 0.381 0.021 -0.425 1.00 0.00 H new ATOM 0 HA THR A 10 1.489 -1.106 -2.928 1.00 0.00 H new ATOM 0 HB THR A 10 1.636 1.746 -2.777 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.673 2.115 -3.130 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.562 1.647 -5.005 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.916 0.503 -4.850 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.239 -0.084 -4.752 1.00 0.00 H new ATOM 172 N TRP A 11 3.773 -0.719 -2.077 1.00 0.00 N ATOM 173 CA TRP A 11 5.123 -0.560 -1.554 1.00 0.00 C ATOM 174 C TRP A 11 5.894 0.499 -2.335 1.00 0.00 C ATOM 175 O TRP A 11 5.625 0.736 -3.513 1.00 0.00 O ATOM 176 CB TRP A 11 5.871 -1.893 -1.600 1.00 0.00 C ATOM 177 CG TRP A 11 7.291 -1.793 -1.131 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.415 -2.094 -1.846 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.738 -1.359 0.157 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.534 -1.876 -1.079 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.145 -1.424 0.155 1.00 0.00 C ATOM 182 CE3 TRP A 11 7.086 -0.921 1.313 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.908 -1.067 1.264 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.844 -0.567 2.412 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.243 -0.642 2.381 1.00 0.00 C ATOM 0 H TRP A 11 3.686 -1.414 -2.818 1.00 0.00 H new ATOM 0 HA TRP A 11 5.045 -0.231 -0.518 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.342 -2.620 -0.983 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.859 -2.273 -2.621 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.423 -2.451 -2.865 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.497 -2.026 -1.379 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.008 -0.860 1.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.986 -1.124 1.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.350 -0.227 3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.808 -0.358 3.257 1.00 0.00 H new ATOM 196 N LYS A 12 6.854 1.132 -1.669 1.00 0.00 N ATOM 197 CA LYS A 12 7.667 2.165 -2.299 1.00 0.00 C ATOM 198 C LYS A 12 8.781 2.624 -1.363 1.00 0.00 C ATOM 199 O LYS A 12 9.702 3.329 -1.777 1.00 0.00 O ATOM 200 CB LYS A 12 6.794 3.355 -2.702 1.00 0.00 C ATOM 201 CG LYS A 12 6.549 3.451 -4.199 1.00 0.00 C ATOM 202 CD LYS A 12 5.200 4.085 -4.505 1.00 0.00 C ATOM 203 CE LYS A 12 5.300 5.089 -5.642 1.00 0.00 C ATOM 204 NZ LYS A 12 4.144 4.987 -6.576 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.088 0.948 -0.693 1.00 0.00 H new ATOM 0 HA LYS A 12 8.123 1.742 -3.194 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.835 3.281 -2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.268 4.275 -2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.342 4.039 -4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.592 2.455 -4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.483 3.307 -4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.820 4.582 -3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.348 6.098 -5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.227 4.924 -6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.250 5.688 -7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.113 4.032 -6.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.261 5.170 -6.057 1.00 0.00 H new