USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 2 THR OG1 : rot 180:sc= -0.997 USER MOD Single : A 5 GLN : amide:sc= -0.0349 X(o=-0.035,f=-0.47) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.446 -7.157 -1.543 1.00 0.00 N ATOM 19 CA THR A 2 -8.535 -6.695 -0.690 1.00 0.00 C ATOM 20 C THR A 2 -8.356 -5.223 -0.333 1.00 0.00 C ATOM 21 O THR A 2 -7.237 -4.710 -0.331 1.00 0.00 O ATOM 22 CB THR A 2 -8.601 -7.531 0.591 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.611 -7.114 1.512 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.409 -9.013 0.352 1.00 0.00 C ATOM 0 HA THR A 2 -9.468 -6.811 -1.242 1.00 0.00 H new ATOM 0 HB THR A 2 -9.604 -7.371 0.987 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.670 -7.659 2.325 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.467 -9.545 1.301 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.188 -9.378 -0.317 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.433 -9.185 -0.101 1.00 0.00 H new ATOM 32 N PRO A 3 -9.458 -4.523 -0.017 1.00 0.00 N ATOM 33 CA PRO A 3 -9.409 -3.106 0.351 1.00 0.00 C ATOM 34 C PRO A 3 -8.463 -2.855 1.519 1.00 0.00 C ATOM 35 O PRO A 3 -7.916 -1.761 1.665 1.00 0.00 O ATOM 36 CB PRO A 3 -10.857 -2.776 0.749 1.00 0.00 C ATOM 37 CG PRO A 3 -11.527 -4.095 0.939 1.00 0.00 C ATOM 38 CD PRO A 3 -10.829 -5.050 0.018 1.00 0.00 C ATOM 0 HA PRO A 3 -9.036 -2.487 -0.464 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.888 -2.185 1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.354 -2.191 -0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.451 -4.426 1.975 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.589 -4.031 0.702 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.860 -6.072 0.395 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.283 -5.062 -0.973 1.00 0.00 H new ATOM 46 N ALA A 4 -8.272 -3.876 2.349 1.00 0.00 N ATOM 47 CA ALA A 4 -7.392 -3.770 3.500 1.00 0.00 C ATOM 48 C ALA A 4 -5.933 -3.680 3.069 1.00 0.00 C ATOM 49 O ALA A 4 -5.149 -2.928 3.646 1.00 0.00 O ATOM 50 CB ALA A 4 -7.598 -4.955 4.433 1.00 0.00 C ATOM 0 H ALA A 4 -8.718 -4.787 2.242 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.642 -2.854 4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.932 -4.863 5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.632 -4.972 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.377 -5.880 3.900 1.00 0.00 H new ATOM 56 N GLN A 5 -5.577 -4.454 2.048 1.00 0.00 N ATOM 57 CA GLN A 5 -4.213 -4.466 1.534 1.00 0.00 C ATOM 58 C GLN A 5 -3.843 -3.115 0.927 1.00 0.00 C ATOM 59 O GLN A 5 -2.669 -2.753 0.866 1.00 0.00 O ATOM 60 CB GLN A 5 -4.050 -5.570 0.487 1.00 0.00 C ATOM 61 CG GLN A 5 -4.585 -6.919 0.938 1.00 0.00 C ATOM 62 CD GLN A 5 -3.714 -8.072 0.481 1.00 0.00 C ATOM 63 OE1 GLN A 5 -3.043 -7.989 -0.547 1.00 0.00 O ATOM 64 NE2 GLN A 5 -3.721 -9.158 1.245 1.00 0.00 N ATOM 0 H GLN A 5 -6.216 -5.082 1.560 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.541 -4.663 2.369 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.564 -5.272 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.993 -5.672 0.240 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.658 -6.932 2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.594 -7.054 0.549 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.293 -9.184 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.155 -9.966 0.987 1.00 0.00 H new ATOM 73 N ARG A 6 -4.852 -2.375 0.477 1.00 0.00 N ATOM 74 CA ARG A 6 -4.630 -1.068 -0.124 1.00 0.00 C ATOM 75 C ARG A 6 -3.959 -0.129 0.868 1.00 0.00 C ATOM 76 O ARG A 6 -2.962 0.519 0.552 1.00 0.00 O ATOM 77 CB ARG A 6 -5.956 -0.468 -0.595 1.00 0.00 C ATOM 78 CG ARG A 6 -5.800 0.578 -1.688 1.00 0.00 C ATOM 79 CD ARG A 6 -4.991 0.046 -2.862 1.00 0.00 C ATOM 80 NE ARG A 6 -5.108 0.904 -4.040 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.157 0.901 -4.858 1.00 0.00 C ATOM 82 NH1 ARG A 6 -7.184 0.091 -4.630 1.00 0.00 N ATOM 83 NH2 ARG A 6 -6.182 1.712 -5.906 1.00 0.00 N ATOM 0 H ARG A 6 -5.831 -2.660 0.518 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.973 -1.195 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.598 -1.270 -0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.464 -0.017 0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.784 0.891 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.311 1.462 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.943 -0.034 -2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.330 -0.960 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.340 1.543 -4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.172 -0.534 -3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.985 0.094 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.397 2.338 -6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.986 1.710 -6.533 1.00 0.00 H new ATOM 97 N GLN A 7 -4.517 -0.065 2.069 1.00 0.00 N ATOM 98 CA GLN A 7 -3.979 0.793 3.117 1.00 0.00 C ATOM 99 C GLN A 7 -2.610 0.298 3.575 1.00 0.00 C ATOM 100 O GLN A 7 -1.764 1.085 3.998 1.00 0.00 O ATOM 101 CB GLN A 7 -4.940 0.846 4.307 1.00 0.00 C ATOM 102 CG GLN A 7 -5.884 2.037 4.272 1.00 0.00 C ATOM 103 CD GLN A 7 -7.125 1.822 5.114 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.971 0.986 4.794 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.243 2.577 6.201 1.00 0.00 N ATOM 0 H GLN A 7 -5.343 -0.597 2.343 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.865 1.797 2.707 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.527 -0.072 4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.361 0.878 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.358 2.923 4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.178 2.232 3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.519 3.258 6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.058 2.476 6.806 1.00 0.00 H new ATOM 114 N ALA A 8 -2.400 -1.012 3.487 1.00 0.00 N ATOM 115 CA ALA A 8 -1.138 -1.612 3.892 1.00 0.00 C ATOM 116 C ALA A 8 0.029 -1.022 3.108 1.00 0.00 C ATOM 117 O ALA A 8 1.120 -0.836 3.645 1.00 0.00 O ATOM 118 CB ALA A 8 -1.190 -3.122 3.710 1.00 0.00 C ATOM 0 H ALA A 8 -3.090 -1.677 3.138 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.980 -1.389 4.947 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.239 -3.558 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.993 -3.535 4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.375 -3.356 2.662 1.00 0.00 H new ATOM 124 N ARG A 9 -0.207 -0.734 1.833 1.00 0.00 N ATOM 125 CA ARG A 9 0.820 -0.172 0.977 1.00 0.00 C ATOM 126 C ARG A 9 0.690 1.346 0.880 1.00 0.00 C ATOM 127 O ARG A 9 1.665 2.074 1.069 1.00 0.00 O ATOM 128 CB ARG A 9 0.758 -0.798 -0.421 1.00 0.00 C ATOM 129 CG ARG A 9 -0.543 -0.527 -1.158 1.00 0.00 C ATOM 130 CD ARG A 9 -0.735 -1.484 -2.325 1.00 0.00 C ATOM 131 NE ARG A 9 -0.616 -0.807 -3.614 1.00 0.00 N ATOM 132 CZ ARG A 9 0.546 -0.542 -4.210 1.00 0.00 C ATOM 133 NH1 ARG A 9 1.690 -0.892 -3.636 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.562 0.076 -5.384 1.00 0.00 N ATOM 0 H ARG A 9 -1.105 -0.883 1.372 1.00 0.00 H new ATOM 0 HA ARG A 9 1.787 -0.402 1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.588 -0.417 -1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.897 -1.876 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.380 -0.623 -0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.548 0.500 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.005 -2.282 -2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.716 -1.953 -2.251 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.473 -0.520 -4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.683 -1.367 -2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.576 -0.686 -4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.315 0.348 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.451 0.279 -5.841 1.00 0.00 H new ATOM 148 N LEU A 10 -0.516 1.820 0.581 1.00 0.00 N ATOM 149 CA LEU A 10 -0.765 3.248 0.456 1.00 0.00 C ATOM 150 C LEU A 10 -0.583 3.959 1.794 1.00 0.00 C ATOM 151 O LEU A 10 -0.098 5.090 1.844 1.00 0.00 O ATOM 152 CB LEU A 10 -2.176 3.499 -0.081 1.00 0.00 C ATOM 153 CG LEU A 10 -2.287 3.558 -1.606 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.720 3.845 -2.025 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.343 4.611 -2.167 1.00 0.00 C ATOM 0 H LEU A 10 -1.335 1.234 0.421 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.038 3.653 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.834 2.711 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.544 4.439 0.332 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.000 2.588 -2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.780 3.883 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.373 3.055 -1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.036 4.802 -1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.434 4.640 -3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.600 5.587 -1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.317 4.362 -1.896 1.00 0.00 H new