USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 97 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 Set 1.1: A 1 MET CE :methyl -161:sc= -0.101 (180deg=-0.574) USER MOD Set 1.2: A 7 GLN : amide:sc= -2.13 K(o=-2.2,f=-5!) USER MOD Single : A 1 MET N :NH3+ -133:sc= 0.0491 (180deg=-0.239) USER MOD Single : A 5 THR OG1 : rot -70:sc= 0.366 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0852 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.354 0.148 -9.397 1.00 0.00 N ATOM 8 CA MET A 1 11.350 0.076 -8.334 1.00 0.00 C ATOM 9 C MET A 1 10.873 0.821 -7.091 1.00 0.00 C ATOM 10 O MET A 1 9.892 1.563 -7.139 1.00 0.00 O ATOM 11 CB MET A 1 12.681 0.658 -8.814 1.00 0.00 C ATOM 12 CG MET A 1 13.258 -0.058 -10.024 1.00 0.00 C ATOM 13 SD MET A 1 13.585 -1.803 -9.710 1.00 0.00 S ATOM 14 CE MET A 1 14.803 -1.691 -8.401 1.00 0.00 C ATOM 0 H1 MET A 1 10.211 -0.799 -9.803 1.00 0.00 H new ATOM 0 H2 MET A 1 9.455 0.497 -9.007 1.00 0.00 H new ATOM 0 H3 MET A 1 10.685 0.797 -10.139 1.00 0.00 H new ATOM 0 HA MET A 1 11.493 -0.973 -8.074 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.540 1.711 -9.058 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.402 0.614 -7.998 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.564 0.033 -10.860 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.184 0.433 -10.324 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.347 -2.633 -8.328 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.502 -0.885 -8.623 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.302 -1.487 -7.455 1.00 0.00 H new ATOM 24 N ASP A 2 11.576 0.619 -5.980 1.00 0.00 N ATOM 25 CA ASP A 2 11.226 1.272 -4.723 1.00 0.00 C ATOM 26 C ASP A 2 12.354 1.122 -3.708 1.00 0.00 C ATOM 27 O ASP A 2 13.173 0.208 -3.809 1.00 0.00 O ATOM 28 CB ASP A 2 9.931 0.686 -4.159 1.00 0.00 C ATOM 29 CG ASP A 2 9.999 -0.819 -4.004 1.00 0.00 C ATOM 30 OD1 ASP A 2 10.689 -1.288 -3.076 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.358 -1.528 -4.809 1.00 0.00 O ATOM 0 H ASP A 2 12.391 0.008 -5.925 1.00 0.00 H new ATOM 0 HA ASP A 2 11.074 2.333 -4.921 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.722 1.139 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.101 0.944 -4.817 1.00 0.00 H new ATOM 36 N TRP A 3 12.388 2.024 -2.728 1.00 0.00 N ATOM 37 CA TRP A 3 13.423 2.004 -1.697 1.00 0.00 C ATOM 38 C TRP A 3 14.801 2.164 -2.316 1.00 0.00 C ATOM 39 O TRP A 3 14.970 2.039 -3.530 1.00 0.00 O ATOM 40 CB TRP A 3 13.382 0.694 -0.901 1.00 0.00 C ATOM 41 CG TRP A 3 14.422 0.616 0.187 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.415 -0.311 0.333 1.00 0.00 C ATOM 43 CD2 TRP A 3 14.570 1.522 1.272 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.158 -0.037 1.456 1.00 0.00 N ATOM 45 CE2 TRP A 3 15.658 1.090 2.050 1.00 0.00 C ATOM 46 CE3 TRP A 3 13.877 2.653 1.652 1.00 0.00 C ATOM 47 CZ2 TRP A 3 16.064 1.767 3.196 1.00 0.00 C ATOM 48 CZ3 TRP A 3 14.273 3.333 2.788 1.00 0.00 C ATOM 49 CH2 TRP A 3 15.360 2.887 3.551 1.00 0.00 C ATOM 0 H TRP A 3 11.709 2.779 -2.627 1.00 0.00 H new ATOM 0 HA TRP A 3 13.228 2.838 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.394 0.580 -0.456 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.522 -0.142 -1.586 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.591 -1.139 -0.337 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.951 -0.583 1.792 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.037 3.002 1.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.902 1.422 3.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 13.737 4.220 3.092 1.00 0.00 H new ATOM 0 HH2 TRP A 3 15.648 3.436 4.435 1.00 0.00 H new ATOM 60 N GLY A 4 15.781 2.453 -1.477 1.00 0.00 N ATOM 61 CA GLY A 4 17.135 2.585 -1.949 1.00 0.00 C ATOM 62 C GLY A 4 17.591 1.321 -2.660 1.00 0.00 C ATOM 63 O GLY A 4 18.574 1.328 -3.402 1.00 0.00 O ATOM 0 H GLY A 4 15.659 2.598 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.206 3.434 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.798 2.793 -1.109 1.00 0.00 H new ATOM 67 N THR A 5 16.847 0.238 -2.423 1.00 0.00 N ATOM 68 CA THR A 5 17.120 -1.068 -3.020 1.00 0.00 C ATOM 69 C THR A 5 16.192 -2.126 -2.418 1.00 0.00 C ATOM 70 O THR A 5 16.608 -2.942 -1.595 1.00 0.00 O ATOM 71 CB THR A 5 18.588 -1.502 -2.821 1.00 0.00 C ATOM 72 OG1 THR A 5 18.754 -2.871 -3.208 1.00 0.00 O ATOM 73 CG2 THR A 5 19.021 -1.322 -1.373 1.00 0.00 C ATOM 0 H THR A 5 16.034 0.244 -1.807 1.00 0.00 H new ATOM 0 HA THR A 5 16.938 -0.977 -4.091 1.00 0.00 H new ATOM 0 HB THR A 5 19.214 -0.869 -3.449 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.306 -3.451 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.059 -1.635 -1.262 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.927 -0.273 -1.093 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.388 -1.929 -0.726 1.00 0.00 H new ATOM 81 N LEU A 6 14.926 -2.098 -2.831 1.00 0.00 N ATOM 82 CA LEU A 6 13.925 -3.033 -2.315 1.00 0.00 C ATOM 83 C LEU A 6 12.809 -3.243 -3.325 1.00 0.00 C ATOM 84 O LEU A 6 12.870 -2.740 -4.448 1.00 0.00 O ATOM 85 CB LEU A 6 13.326 -2.464 -1.031 1.00 0.00 C ATOM 86 CG LEU A 6 12.649 -3.455 -0.091 1.00 0.00 C ATOM 87 CD1 LEU A 6 13.379 -3.487 1.242 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.196 -3.064 0.110 1.00 0.00 C ATOM 0 H LEU A 6 14.568 -1.438 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 6 14.410 -3.990 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.120 -1.961 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.596 -1.702 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 6 12.686 -4.451 -0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.889 -4.197 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 6 14.413 -3.792 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 6 13.359 -2.494 1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.717 -3.776 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.145 -2.065 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.681 -3.070 -0.851 1.00 0.00 H new ATOM 100 N GLN A 7 11.786 -3.983 -2.914 1.00 0.00 N ATOM 101 CA GLN A 7 10.640 -4.238 -3.770 1.00 0.00 C ATOM 102 C GLN A 7 9.379 -4.480 -2.948 1.00 0.00 C ATOM 103 O GLN A 7 8.272 -4.174 -3.395 1.00 0.00 O ATOM 104 CB GLN A 7 10.900 -5.429 -4.697 1.00 0.00 C ATOM 105 CG GLN A 7 11.813 -5.106 -5.870 1.00 0.00 C ATOM 106 CD GLN A 7 11.335 -3.911 -6.675 1.00 0.00 C ATOM 107 OE1 GLN A 7 12.137 -3.193 -7.274 1.00 0.00 O ATOM 108 NE2 GLN A 7 10.025 -3.688 -6.692 1.00 0.00 N ATOM 0 H GLN A 7 11.729 -4.416 -1.992 1.00 0.00 H new ATOM 0 HA GLN A 7 10.486 -3.349 -4.381 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.342 -6.239 -4.117 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.947 -5.794 -5.080 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.819 -4.909 -5.498 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.879 -5.976 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.396 -4.308 -6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.649 -2.897 -7.215 1.00 0.00 H new ATOM 117 N THR A 8 9.543 -5.035 -1.750 1.00 0.00 N ATOM 118 CA THR A 8 8.406 -5.300 -0.879 1.00 0.00 C ATOM 119 C THR A 8 8.030 -4.054 -0.100 1.00 0.00 C ATOM 120 O THR A 8 7.843 -4.083 1.117 1.00 0.00 O ATOM 121 CB THR A 8 8.693 -6.446 0.097 1.00 0.00 C ATOM 122 OG1 THR A 8 9.730 -6.042 0.983 1.00 0.00 O ATOM 123 CG2 THR A 8 9.109 -7.707 -0.646 1.00 0.00 C ATOM 0 H THR A 8 10.447 -5.308 -1.364 1.00 0.00 H new ATOM 0 HA THR A 8 7.574 -5.595 -1.518 1.00 0.00 H new ATOM 0 HB THR A 8 7.785 -6.672 0.656 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.922 -6.767 1.614 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.306 -8.504 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.308 -8.014 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.011 -7.508 -1.224 1.00 0.00 H new ATOM 131 N ILE A 9 7.918 -2.966 -0.832 1.00 0.00 N ATOM 132 CA ILE A 9 7.574 -1.676 -0.273 1.00 0.00 C ATOM 133 C ILE A 9 6.093 -1.379 -0.467 1.00 0.00 C ATOM 134 O ILE A 9 5.502 -0.584 0.265 1.00 0.00 O ATOM 135 CB ILE A 9 8.436 -0.595 -0.949 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.422 0.016 0.053 1.00 0.00 C ATOM 137 CG2 ILE A 9 7.582 0.486 -1.602 1.00 0.00 C ATOM 138 CD1 ILE A 9 8.756 0.742 1.204 1.00 0.00 C ATOM 0 H ILE A 9 8.065 -2.952 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 9 7.771 -1.683 0.799 1.00 0.00 H new ATOM 0 HB ILE A 9 9.005 -1.079 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.055 -0.776 0.453 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.075 0.712 -0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.229 1.229 -2.068 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.942 0.035 -2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.963 0.967 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.519 1.146 1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.145 1.557 0.815 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.125 0.046 1.756 1.00 0.00 H new ATOM 150 N LEU A 10 5.508 -2.033 -1.456 1.00 0.00 N ATOM 151 CA LEU A 10 4.097 -1.850 -1.767 1.00 0.00 C ATOM 152 C LEU A 10 3.423 -3.177 -2.066 1.00 0.00 C ATOM 153 O LEU A 10 4.084 -4.180 -2.336 1.00 0.00 O ATOM 154 CB LEU A 10 3.938 -0.927 -2.974 1.00 0.00 C ATOM 155 CG LEU A 10 3.032 0.291 -2.765 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.573 -0.130 -2.702 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.423 1.042 -1.502 1.00 0.00 C ATOM 0 H LEU A 10 5.989 -2.699 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 10 3.622 -1.403 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.926 -0.575 -3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.544 -1.511 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 10 3.161 0.960 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.947 0.750 -2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.295 -0.620 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.430 -0.822 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.767 1.903 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.327 0.380 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.455 1.382 -1.586 1.00 0.00 H new ATOM 169 N GLY A 11 2.101 -3.169 -2.013 1.00 0.00 N ATOM 170 CA GLY A 11 1.341 -4.362 -2.299 1.00 0.00 C ATOM 171 C GLY A 11 -0.145 -4.077 -2.383 1.00 0.00 C ATOM 172 O GLY A 11 -0.969 -4.971 -2.191 1.00 0.00 O ATOM 0 H GLY A 11 1.540 -2.351 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.682 -4.793 -3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.525 -5.105 -1.523 1.00 0.00 H new ATOM 176 N ARG A 12 -0.480 -2.821 -2.670 1.00 0.00 N ATOM 177 CA ARG A 12 -1.870 -2.394 -2.779 1.00 0.00 C ATOM 178 C ARG A 12 -2.620 -2.656 -1.474 1.00 0.00 C ATOM 179 O ARG A 12 -3.849 -2.728 -1.452 1.00 0.00 O ATOM 180 CB ARG A 12 -2.559 -3.114 -3.944 1.00 0.00 C ATOM 181 CG ARG A 12 -3.872 -2.476 -4.374 1.00 0.00 C ATOM 182 CD ARG A 12 -3.659 -1.080 -4.939 1.00 0.00 C ATOM 183 NE ARG A 12 -4.918 -0.450 -5.330 1.00 0.00 N ATOM 184 CZ ARG A 12 -5.003 0.777 -5.836 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.907 1.504 -6.014 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.185 1.279 -6.166 1.00 0.00 N ATOM 0 H ARG A 12 0.199 -2.077 -2.832 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.885 -1.322 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.881 -3.136 -4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.746 -4.149 -3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.353 -3.103 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.548 -2.424 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.159 -0.460 -4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.998 -1.136 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.780 -0.981 -5.208 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.995 1.122 -5.762 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.976 2.445 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.030 0.724 -6.032 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.249 2.220 -6.554 1.00 0.00 H new