USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 NoAdj-H: A 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -57:sc= 0.246 USER MOD Single : A 13 THR OG1 : rot 46:sc= 0.116 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.945 2.299 -4.836 1.00 0.00 C HETATM 2 O ACE A 1 3.261 1.289 -4.651 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.674 3.208 -6.031 1.00 0.00 C HETATM 0 H1 ACE A 1 3.424 4.208 -5.678 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.563 3.257 -6.660 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.841 2.809 -6.610 1.00 0.00 H new ATOM 7 N ILE A 2 4.965 2.672 -4.052 1.00 0.00 N ATOM 8 CA ILE A 2 5.380 1.928 -2.834 1.00 0.00 C ATOM 9 C ILE A 2 5.615 3.012 -1.737 1.00 0.00 C ATOM 10 O ILE A 2 6.559 3.804 -1.822 1.00 0.00 O ATOM 11 CB ILE A 2 6.551 0.896 -3.052 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.962 1.382 -3.518 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.096 -0.302 -3.923 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.947 1.730 -2.388 1.00 0.00 C ATOM 0 H ILE A 2 5.533 3.499 -4.237 1.00 0.00 H new ATOM 0 HA ILE A 2 4.599 1.241 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 2 6.744 0.620 -2.015 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.408 0.605 -4.139 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.834 2.261 -4.149 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.928 -0.994 -4.053 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.270 -0.816 -3.432 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.769 0.060 -4.898 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.894 2.055 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.531 2.531 -1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.114 0.850 -1.767 1.00 0.00 H new ATOM 26 N TRP A 3 4.730 3.073 -0.722 1.00 0.00 N ATOM 27 CA TRP A 3 4.836 4.070 0.392 1.00 0.00 C ATOM 28 C TRP A 3 5.733 3.714 1.619 1.00 0.00 C ATOM 29 O TRP A 3 6.064 4.612 2.401 1.00 0.00 O ATOM 30 CB TRP A 3 3.410 4.468 0.866 1.00 0.00 C ATOM 31 CG TRP A 3 2.580 5.280 -0.139 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.405 4.850 -0.786 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.823 6.554 -0.618 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.900 5.831 -1.660 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.803 6.876 -1.546 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.873 7.472 -0.355 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.831 8.117 -2.229 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.877 8.690 -1.035 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.874 9.006 -1.960 1.00 0.00 C ATOM 0 H TRP A 3 3.928 2.448 -0.640 1.00 0.00 H new ATOM 0 HA TRP A 3 5.375 4.901 -0.062 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.861 3.559 1.113 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.500 5.045 1.786 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.947 3.884 -0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.064 5.784 -2.242 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.651 7.233 0.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.061 8.370 -2.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.667 9.401 -0.845 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.908 9.955 -2.475 1.00 0.00 H new ATOM 50 N GLY A 4 6.113 2.443 1.796 1.00 0.00 N ATOM 51 CA GLY A 4 6.963 1.991 2.926 1.00 0.00 C ATOM 52 C GLY A 4 6.185 1.707 4.226 1.00 0.00 C ATOM 53 O GLY A 4 6.321 2.447 5.205 1.00 0.00 O ATOM 0 H GLY A 4 5.844 1.690 1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.494 1.087 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.717 2.752 3.126 1.00 0.00 H new HETATM 57 N SET A 5 5.379 0.634 4.218 1.00 0.00 N HETATM 58 CA SET A 5 4.555 0.213 5.385 1.00 0.00 C HETATM 59 CB SET A 5 4.334 -1.326 5.261 1.00 0.00 C HETATM 60 OG SET A 5 4.042 -1.853 4.183 1.00 0.00 O HETATM 61 NT SET A 5 3.104 2.461 5.464 1.00 0.00 N HETATM 62 C SET A 5 3.167 0.963 5.431 1.00 0.00 C HETATM 0 HA SET A 5 5.074 0.467 6.310 1.00 0.00 H new HETATM 0 H SET A 5 5.681 -0.057 3.531 1.00 0.00 H new ATOM 68 N SER A 6 4.444 -2.044 6.398 1.00 0.00 N ATOM 69 CA SER A 6 4.306 -3.526 6.447 1.00 0.00 C ATOM 70 C SER A 6 2.884 -4.061 6.093 1.00 0.00 C ATOM 71 O SER A 6 1.922 -3.827 6.833 1.00 0.00 O ATOM 72 CB SER A 6 4.761 -3.993 7.850 1.00 0.00 C ATOM 73 OG SER A 6 4.824 -5.415 7.921 1.00 0.00 O ATOM 0 HA SER A 6 4.939 -3.949 5.667 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.740 -3.571 8.078 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.069 -3.618 8.604 1.00 0.00 H new ATOM 0 HG SER A 6 5.116 -5.685 8.817 1.00 0.00 H new ATOM 79 N GLY A 7 2.772 -4.779 4.957 1.00 0.00 N ATOM 80 CA GLY A 7 1.489 -5.362 4.497 1.00 0.00 C ATOM 81 C GLY A 7 0.635 -4.433 3.613 1.00 0.00 C ATOM 82 O GLY A 7 0.574 -4.604 2.394 1.00 0.00 O ATOM 0 H GLY A 7 3.558 -4.971 4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.700 -6.275 3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.903 -5.649 5.370 1.00 0.00 H new ATOM 86 N LYS A 8 -0.028 -3.465 4.261 1.00 0.00 N ATOM 87 CA LYS A 8 -0.911 -2.479 3.601 1.00 0.00 C ATOM 88 C LYS A 8 -0.106 -1.170 3.354 1.00 0.00 C ATOM 89 O LYS A 8 0.010 -0.310 4.233 1.00 0.00 O ATOM 90 CB LYS A 8 -2.131 -2.323 4.548 1.00 0.00 C ATOM 91 CG LYS A 8 -3.292 -1.474 3.993 1.00 0.00 C ATOM 92 CD LYS A 8 -4.511 -1.396 4.938 1.00 0.00 C ATOM 93 CE LYS A 8 -4.323 -0.686 6.299 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.027 0.757 6.170 1.00 0.00 N ATOM 0 H LYS A 8 0.031 -3.339 5.271 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.271 -2.780 2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.512 -3.315 4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.790 -1.876 5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.931 -0.465 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.610 -1.890 3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.316 -0.891 4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.848 -2.414 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.227 -0.813 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.512 -1.169 6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.912 1.174 7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.149 0.884 5.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.811 1.229 5.676 1.00 0.00 H new ATOM 108 N LEU A 9 0.436 -1.045 2.129 1.00 0.00 N ATOM 109 CA LEU A 9 1.249 0.131 1.708 1.00 0.00 C ATOM 110 C LEU A 9 0.344 1.343 1.322 1.00 0.00 C ATOM 111 O LEU A 9 -0.042 1.506 0.160 1.00 0.00 O ATOM 112 CB LEU A 9 2.238 -0.239 0.558 1.00 0.00 C ATOM 113 CG LEU A 9 3.503 -1.069 0.925 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.216 -2.567 1.155 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.588 -0.928 -0.160 1.00 0.00 C ATOM 0 H LEU A 9 0.328 -1.749 1.399 1.00 0.00 H new ATOM 0 HA LEU A 9 1.850 0.436 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.681 -0.794 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.570 0.688 0.091 1.00 0.00 H new ATOM 0 HG LEU A 9 3.855 -0.655 1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.144 -3.081 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.505 -2.680 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.796 -3.000 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.461 -1.517 0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.199 -1.287 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.873 0.120 -0.256 1.00 0.00 H new ATOM 127 N ILE A 10 0.009 2.185 2.319 1.00 0.00 N ATOM 128 CA ILE A 10 -0.830 3.400 2.123 1.00 0.00 C ATOM 129 C ILE A 10 -0.438 4.464 3.198 1.00 0.00 C ATOM 130 O ILE A 10 -1.169 4.715 4.160 1.00 0.00 O ATOM 131 CB ILE A 10 -2.362 3.063 1.974 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.224 4.244 1.445 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.023 2.470 3.242 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.862 4.721 0.029 1.00 0.00 C ATOM 0 H ILE A 10 0.308 2.049 3.285 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.620 3.863 1.159 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.350 2.281 1.215 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.272 3.944 1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.126 5.084 2.133 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.076 2.271 3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.522 1.540 3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.937 3.181 4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.515 5.546 -0.255 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.825 5.056 0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.989 3.899 -0.675 1.00 0.00 H new ATOM 146 N GLU A 11 0.743 5.083 3.018 1.00 0.00 N ATOM 147 CA GLU A 11 1.271 6.130 3.932 1.00 0.00 C ATOM 148 C GLU A 11 1.666 7.365 3.051 1.00 0.00 C ATOM 149 O GLU A 11 2.858 7.627 2.854 1.00 0.00 O ATOM 150 CB GLU A 11 2.444 5.563 4.788 1.00 0.00 C ATOM 151 CG GLU A 11 2.055 4.637 5.971 1.00 0.00 C ATOM 152 CD GLU A 11 1.957 3.116 5.714 1.00 0.00 C ATOM 153 OE1 GLU A 11 0.872 2.544 5.858 1.00 0.00 O ATOM 0 H GLU A 11 1.364 4.876 2.236 1.00 0.00 H new ATOM 0 HA GLU A 11 0.522 6.453 4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.112 5.010 4.127 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.013 6.403 5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.783 4.793 6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.090 4.972 6.351 1.00 0.00 H new ATOM 160 N THR A 12 0.679 8.133 2.518 1.00 0.00 N ATOM 161 CA THR A 12 0.958 9.342 1.666 1.00 0.00 C ATOM 162 C THR A 12 1.605 10.500 2.493 1.00 0.00 C ATOM 163 O THR A 12 2.749 10.865 2.213 1.00 0.00 O ATOM 164 CB THR A 12 -0.283 9.780 0.818 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.762 8.675 0.056 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.025 10.933 -0.181 1.00 0.00 C ATOM 0 H THR A 12 -0.314 7.946 2.657 1.00 0.00 H new ATOM 0 HA THR A 12 1.708 9.053 0.930 1.00 0.00 H new ATOM 0 HB THR A 12 -1.002 10.138 1.555 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.042 8.334 -0.514 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.945 11.161 -0.719 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.307 11.818 0.362 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.745 10.633 -0.891 1.00 0.00 H new ATOM 174 N THR A 13 0.887 11.060 3.489 1.00 0.00 N ATOM 175 CA THR A 13 1.410 12.157 4.353 1.00 0.00 C ATOM 176 C THR A 13 1.920 11.522 5.683 1.00 0.00 C ATOM 177 O THR A 13 1.183 11.416 6.669 1.00 0.00 O ATOM 178 CB THR A 13 0.356 13.288 4.565 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.881 12.770 5.048 1.00 0.00 O ATOM 180 CG2 THR A 13 0.070 14.134 3.312 1.00 0.00 C ATOM 0 H THR A 13 -0.064 10.773 3.721 1.00 0.00 H new ATOM 0 HA THR A 13 2.246 12.657 3.864 1.00 0.00 H new ATOM 0 HB THR A 13 0.815 13.941 5.307 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.709 12.136 5.775 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.673 14.895 3.549 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.990 14.616 2.980 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.310 13.491 2.518 1.00 0.00 H new ATOM 188 N ALA A 14 3.201 11.099 5.694 1.00 0.00 N ATOM 189 CA ALA A 14 3.835 10.462 6.872 1.00 0.00 C ATOM 190 C ALA A 14 4.514 11.526 7.766 1.00 0.00 C ATOM 191 O ALA A 14 5.701 11.847 7.686 1.00 0.00 O ATOM 192 CB ALA A 14 4.805 9.376 6.370 1.00 0.00 C ATOM 193 OXT ALA A 14 3.631 12.085 8.655 1.00 0.00 O ATOM 0 H ALA A 14 3.824 11.188 4.892 1.00 0.00 H new ATOM 0 HA ALA A 14 3.089 9.981 7.504 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.284 8.893 7.222 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.253 8.633 5.795 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.566 9.832 5.737 1.00 0.00 H new TER 200 ALA A 14