USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 100 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 Set 1.1: A 5 GLN :FLIP amide:sc= -0.398! C(o=-2.1!,f=-0.54!) USER MOD Set 1.2: A 10 HIS :FLIP no HD1:sc= -0.139 X(o=-0.79,f=-0.54) USER MOD Single : A 1 ILE N :NH3+ -168:sc= -0.019 (180deg=-0.19) USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.282 F(o=-2.1!,f=-0.28) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.139 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.959 6.380 -1.909 1.00 0.00 N ATOM 2 CA ILE A 1 -5.143 6.484 -0.433 1.00 0.00 C ATOM 3 C ILE A 1 -4.157 5.557 0.286 1.00 0.00 C ATOM 4 O ILE A 1 -3.735 5.821 1.394 1.00 0.00 O ATOM 5 CB ILE A 1 -6.600 6.065 -0.186 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.138 6.801 1.047 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.697 4.549 0.031 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.452 6.271 2.307 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.479 7.148 -2.379 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.948 6.455 -2.139 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.322 5.463 -2.240 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.951 7.487 -0.052 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.196 6.327 -1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.961 7.872 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.216 6.662 1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.737 4.272 0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.326 4.030 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.097 4.266 0.896 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.838 6.797 3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.652 5.204 2.409 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.377 6.433 2.231 1.00 0.00 H new ATOM 22 N CYS A 2 -3.784 4.474 -0.341 1.00 0.00 N ATOM 23 CA CYS A 2 -2.821 3.536 0.302 1.00 0.00 C ATOM 24 C CYS A 2 -1.580 3.365 -0.582 1.00 0.00 C ATOM 25 O CYS A 2 -1.662 2.910 -1.706 1.00 0.00 O ATOM 26 CB CYS A 2 -3.579 2.212 0.446 1.00 0.00 C ATOM 27 SG CYS A 2 -4.294 1.735 -1.148 1.00 0.00 S ATOM 0 H CYS A 2 -4.104 4.199 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.471 3.902 1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.904 1.433 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.367 2.313 1.192 1.00 0.00 H new ATOM 32 N VAL A 3 -0.433 3.740 -0.080 1.00 0.00 N ATOM 33 CA VAL A 3 0.818 3.612 -0.885 1.00 0.00 C ATOM 34 C VAL A 3 1.970 3.126 -0.011 1.00 0.00 C ATOM 35 O VAL A 3 3.120 3.136 -0.402 1.00 0.00 O ATOM 36 CB VAL A 3 1.095 5.024 -1.387 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.513 5.098 -1.958 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.084 5.390 -2.477 1.00 0.00 C ATOM 0 H VAL A 3 -0.308 4.130 0.854 1.00 0.00 H new ATOM 0 HA VAL A 3 0.715 2.892 -1.697 1.00 0.00 H new ATOM 0 HB VAL A 3 1.002 5.725 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.709 6.109 -2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.232 4.843 -1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.609 4.395 -2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.284 6.400 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.172 4.688 -3.306 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.925 5.343 -2.068 1.00 0.00 H new ATOM 48 N VAL A 4 1.657 2.705 1.169 1.00 0.00 N ATOM 49 CA VAL A 4 2.714 2.210 2.102 1.00 0.00 C ATOM 50 C VAL A 4 3.411 0.986 1.516 1.00 0.00 C ATOM 51 O VAL A 4 2.987 0.426 0.525 1.00 0.00 O ATOM 52 CB VAL A 4 1.983 1.837 3.397 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.686 1.099 3.063 1.00 0.00 C ATOM 54 CG2 VAL A 4 2.867 0.926 4.255 1.00 0.00 C ATOM 0 H VAL A 4 0.708 2.678 1.541 1.00 0.00 H new ATOM 0 HA VAL A 4 3.482 2.964 2.275 1.00 0.00 H new ATOM 0 HB VAL A 4 1.758 2.750 3.948 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.169 0.836 3.986 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.046 1.743 2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.917 0.192 2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.339 0.666 5.173 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.099 0.017 3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.792 1.446 4.503 1.00 0.00 H new ATOM 64 N GLN A 5 4.483 0.573 2.125 1.00 0.00 N ATOM 65 CA GLN A 5 5.221 -0.611 1.615 1.00 0.00 C ATOM 66 C GLN A 5 5.340 -0.530 0.099 1.00 0.00 C ATOM 67 O GLN A 5 4.465 -0.931 -0.640 1.00 0.00 O ATOM 68 CB GLN A 5 4.394 -1.816 2.025 1.00 0.00 C ATOM 69 CG GLN A 5 4.403 -1.944 3.551 1.00 0.00 C ATOM 70 CD GLN A 5 3.029 -2.405 4.041 1.00 0.00 C ATOM 71 OE1 GLN A 5 2.545 -1.912 5.150 1.00 0.00 O flip ATOM 72 NE2 GLN A 5 2.388 -3.221 3.410 1.00 0.00 N flip ATOM 0 H GLN A 5 4.882 1.006 2.958 1.00 0.00 H new ATOM 0 HA GLN A 5 6.233 -0.670 2.016 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.371 -1.709 1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.799 -2.720 1.571 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.167 -2.657 3.861 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.658 -0.986 4.004 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.765 -3.606 2.544 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.473 -3.521 3.746 1.00 0.00 H new ATOM 81 N ASP A 6 6.425 0.000 -0.352 1.00 0.00 N ATOM 82 CA ASP A 6 6.656 0.148 -1.816 1.00 0.00 C ATOM 83 C ASP A 6 7.009 -1.198 -2.449 1.00 0.00 C ATOM 84 O ASP A 6 6.849 -1.402 -3.636 1.00 0.00 O ATOM 85 CB ASP A 6 7.848 1.089 -1.903 1.00 0.00 C ATOM 86 CG ASP A 6 8.169 1.383 -3.369 1.00 0.00 C ATOM 87 OD1 ASP A 6 7.237 1.576 -4.132 1.00 0.00 O ATOM 88 OD2 ASP A 6 9.343 1.410 -3.704 1.00 0.00 O ATOM 0 H ASP A 6 7.183 0.347 0.236 1.00 0.00 H new ATOM 0 HA ASP A 6 5.775 0.518 -2.340 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.629 2.018 -1.376 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.713 0.641 -1.414 1.00 0.00 H new ATOM 93 N TRP A 7 7.501 -2.111 -1.666 1.00 0.00 N ATOM 94 CA TRP A 7 7.882 -3.441 -2.222 1.00 0.00 C ATOM 95 C TRP A 7 6.874 -4.506 -1.813 1.00 0.00 C ATOM 96 O TRP A 7 6.943 -5.639 -2.249 1.00 0.00 O ATOM 97 CB TRP A 7 9.245 -3.767 -1.612 1.00 0.00 C ATOM 98 CG TRP A 7 9.282 -3.389 -0.160 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.053 -2.413 0.360 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.537 -3.958 0.956 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.838 -2.348 1.725 1.00 0.00 N ATOM 102 CE2 TRP A 7 8.909 -3.280 2.140 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.587 -4.983 1.055 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.357 -3.611 3.379 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.027 -5.321 2.296 1.00 0.00 C ATOM 106 CH2 TRP A 7 7.412 -4.637 3.458 1.00 0.00 C ATOM 0 H TRP A 7 7.657 -1.997 -0.664 1.00 0.00 H new ATOM 0 HA TRP A 7 7.909 -3.419 -3.311 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.452 -4.832 -1.721 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.027 -3.233 -2.152 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.729 -1.783 -0.199 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.308 -1.692 2.348 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.283 -5.518 0.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.658 -3.078 4.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.295 -6.113 2.357 1.00 0.00 H new ATOM 0 HH2 TRP A 7 6.979 -4.903 4.411 1.00 0.00 H new ATOM 117 N GLY A 8 5.959 -4.166 -0.959 1.00 0.00 N ATOM 118 CA GLY A 8 4.974 -5.175 -0.505 1.00 0.00 C ATOM 119 C GLY A 8 3.627 -4.514 -0.205 1.00 0.00 C ATOM 120 O GLY A 8 3.379 -4.050 0.890 1.00 0.00 O ATOM 0 H GLY A 8 5.850 -3.235 -0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.848 -5.939 -1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.345 -5.678 0.388 1.00 0.00 H new ATOM 124 N HIS A 9 2.750 -4.487 -1.168 1.00 0.00 N ATOM 125 CA HIS A 9 1.408 -3.876 -0.948 1.00 0.00 C ATOM 126 C HIS A 9 0.515 -4.855 -0.176 1.00 0.00 C ATOM 127 O HIS A 9 0.838 -6.018 -0.033 1.00 0.00 O ATOM 128 CB HIS A 9 0.842 -3.641 -2.350 1.00 0.00 C ATOM 129 CG HIS A 9 1.813 -2.833 -3.165 1.00 0.00 C ATOM 130 ND1 HIS A 9 3.016 -2.252 -2.851 1.00 0.00 N flip ATOM 131 CD2 HIS A 9 1.584 -2.534 -4.500 1.00 0.00 C flip ATOM 132 CE1 HIS A 9 3.528 -1.602 -3.971 1.00 0.00 C flip ATOM 133 NE2 HIS A 9 2.626 -1.803 -4.935 1.00 0.00 N flip ATOM 0 H HIS A 9 2.905 -4.863 -2.103 1.00 0.00 H new ATOM 0 HA HIS A 9 1.462 -2.953 -0.370 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.650 -4.596 -2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.113 -3.119 -2.283 1.00 0.00 H new ATOM 0 HD1 HIS A 9 3.466 -2.290 -1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.726 -2.833 -5.084 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.455 -1.053 -4.044 1.00 0.00 H new ATOM 141 N HIS A 10 -0.601 -4.398 0.327 1.00 0.00 N ATOM 142 CA HIS A 10 -1.500 -5.312 1.095 1.00 0.00 C ATOM 143 C HIS A 10 -2.790 -5.585 0.308 1.00 0.00 C ATOM 144 O HIS A 10 -2.834 -6.456 -0.539 1.00 0.00 O ATOM 145 CB HIS A 10 -1.797 -4.563 2.396 1.00 0.00 C ATOM 146 CG HIS A 10 -0.844 -5.019 3.463 1.00 0.00 C ATOM 147 ND1 HIS A 10 0.132 -5.983 3.464 1.00 0.00 N flip ATOM 148 CD2 HIS A 10 -0.824 -4.457 4.730 1.00 0.00 C flip ATOM 149 CE1 HIS A 10 0.753 -6.019 4.710 1.00 0.00 C flip ATOM 150 NE2 HIS A 10 0.138 -5.079 5.434 1.00 0.00 N flip ATOM 0 H HIS A 10 -0.929 -3.436 0.241 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.044 -6.285 1.281 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.699 -3.489 2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.825 -4.747 2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.464 -3.664 5.087 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.558 -6.667 5.024 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.370 -4.860 6.403 1.00 0.00 H new ATOM 158 N ARG A 11 -3.837 -4.850 0.572 1.00 0.00 N ATOM 159 CA ARG A 11 -5.108 -5.071 -0.173 1.00 0.00 C ATOM 160 C ARG A 11 -5.986 -3.812 -0.101 1.00 0.00 C ATOM 161 O ARG A 11 -6.733 -3.598 0.827 1.00 0.00 O ATOM 162 CB ARG A 11 -5.770 -6.297 0.475 1.00 0.00 C ATOM 163 CG ARG A 11 -6.408 -5.941 1.817 1.00 0.00 C ATOM 164 CD ARG A 11 -5.392 -5.232 2.708 1.00 0.00 C ATOM 165 NE ARG A 11 -5.868 -5.479 4.098 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.831 -4.520 4.981 1.00 0.00 C ATOM 167 NH1 ARG A 11 -6.675 -3.528 4.902 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.952 -4.557 5.946 1.00 0.00 N ATOM 0 H ARG A 11 -3.866 -4.107 1.271 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.945 -5.257 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.529 -6.699 -0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.026 -7.080 0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.274 -5.299 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.767 -6.845 2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.388 -5.629 2.557 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.349 -4.165 2.488 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.223 -6.399 4.359 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.363 -3.503 4.150 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.646 -2.778 5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.296 -5.335 6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.922 -3.808 6.637 1.00 0.00 H new ATOM 182 N CYS A 12 -5.876 -2.961 -1.085 1.00 0.00 N ATOM 183 CA CYS A 12 -6.682 -1.707 -1.088 1.00 0.00 C ATOM 184 C CYS A 12 -8.053 -1.956 -1.718 1.00 0.00 C ATOM 185 O CYS A 12 -9.066 -1.964 -1.048 1.00 0.00 O ATOM 186 CB CYS A 12 -5.877 -0.726 -1.940 1.00 0.00 C ATOM 187 SG CYS A 12 -4.350 -0.282 -1.072 1.00 0.00 S ATOM 0 H CYS A 12 -5.260 -3.081 -1.889 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.860 -1.330 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.642 -1.174 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.467 0.168 -2.139 1.00 0.00 H new ATOM 192 N THR A 13 -8.089 -2.156 -3.006 1.00 0.00 N ATOM 193 CA THR A 13 -9.392 -2.402 -3.689 1.00 0.00 C ATOM 194 C THR A 13 -9.171 -3.178 -4.990 1.00 0.00 C ATOM 195 O THR A 13 -9.025 -2.594 -6.048 1.00 0.00 O ATOM 196 CB THR A 13 -9.959 -1.012 -3.987 1.00 0.00 C ATOM 197 OG1 THR A 13 -9.069 -0.017 -3.501 1.00 0.00 O ATOM 198 CG2 THR A 13 -11.320 -0.860 -3.308 1.00 0.00 C ATOM 0 H THR A 13 -7.272 -2.160 -3.617 1.00 0.00 H new ATOM 0 HA THR A 13 -10.070 -2.995 -3.075 1.00 0.00 H new ATOM 0 HB THR A 13 -10.076 -0.893 -5.064 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.434 0.871 -3.695 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.724 0.130 -3.520 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.003 -1.620 -3.688 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.205 -0.982 -2.231 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.142 -4.481 -4.959 1.00 0.00 N TER 209 NH2 A 14