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= -0.906 USER MOD Single : A 5 GLN : amide:sc= -0.166 K(o=-0.17,f=-0.75) USER MOD Single : A 7 GLN : amide:sc=-0.00864 X(o=-0.0086,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.402 -6.973 -2.214 1.00 0.00 N ATOM 19 CA THR A 2 -8.337 -6.635 -1.149 1.00 0.00 C ATOM 20 C THR A 2 -8.120 -5.200 -0.673 1.00 0.00 C ATOM 21 O THR A 2 -6.995 -4.703 -0.669 1.00 0.00 O ATOM 22 CB THR A 2 -8.179 -7.604 0.025 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.953 -7.180 1.133 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.747 -7.748 0.492 1.00 0.00 C ATOM 0 HA THR A 2 -9.349 -6.720 -1.546 1.00 0.00 H new ATOM 0 HB THR A 2 -8.521 -8.569 -0.348 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.840 -7.813 1.872 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.705 -8.449 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.133 -8.122 -0.327 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.370 -6.777 0.814 1.00 0.00 H new ATOM 32 N PRO A 3 -9.201 -4.513 -0.261 1.00 0.00 N ATOM 33 CA PRO A 3 -9.121 -3.129 0.219 1.00 0.00 C ATOM 34 C PRO A 3 -8.204 -2.992 1.431 1.00 0.00 C ATOM 35 O PRO A 3 -7.502 -1.992 1.579 1.00 0.00 O ATOM 36 CB PRO A 3 -10.568 -2.785 0.597 1.00 0.00 C ATOM 37 CG PRO A 3 -11.261 -4.098 0.734 1.00 0.00 C ATOM 38 CD PRO A 3 -10.579 -5.027 -0.230 1.00 0.00 C ATOM 0 HA PRO A 3 -8.702 -2.463 -0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.608 -2.220 1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.039 -2.170 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.189 -4.473 1.755 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.322 -4.005 0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.617 -6.062 0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.043 -4.999 -1.216 1.00 0.00 H new ATOM 46 N ALA A 4 -8.217 -4.002 2.294 1.00 0.00 N ATOM 47 CA ALA A 4 -7.389 -3.995 3.492 1.00 0.00 C ATOM 48 C ALA A 4 -5.916 -3.817 3.140 1.00 0.00 C ATOM 49 O ALA A 4 -5.159 -3.201 3.889 1.00 0.00 O ATOM 50 CB ALA A 4 -7.594 -5.278 4.282 1.00 0.00 C ATOM 0 H ALA A 4 -8.793 -4.837 2.185 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.692 -3.149 4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.969 -5.259 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.641 -5.362 4.574 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.319 -6.133 3.665 1.00 0.00 H new ATOM 56 N GLN A 5 -5.520 -4.362 1.995 1.00 0.00 N ATOM 57 CA GLN A 5 -4.138 -4.266 1.540 1.00 0.00 C ATOM 58 C GLN A 5 -3.835 -2.870 1.006 1.00 0.00 C ATOM 59 O GLN A 5 -2.694 -2.411 1.049 1.00 0.00 O ATOM 60 CB GLN A 5 -3.863 -5.310 0.457 1.00 0.00 C ATOM 61 CG GLN A 5 -3.598 -6.702 1.007 1.00 0.00 C ATOM 62 CD GLN A 5 -2.172 -7.163 0.771 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.580 -6.881 -0.271 1.00 0.00 O ATOM 64 NE2 GLN A 5 -1.612 -7.874 1.742 1.00 0.00 N ATOM 0 H GLN A 5 -6.137 -4.875 1.365 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.487 -4.457 2.393 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.716 -5.352 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.003 -4.992 -0.133 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.806 -6.711 2.077 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.286 -7.409 0.542 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.140 -8.085 2.589 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.654 -8.210 1.641 1.00 0.00 H new ATOM 73 N ARG A 6 -4.867 -2.197 0.504 1.00 0.00 N ATOM 74 CA ARG A 6 -4.719 -0.854 -0.039 1.00 0.00 C ATOM 75 C ARG A 6 -4.124 0.088 1.001 1.00 0.00 C ATOM 76 O ARG A 6 -3.248 0.897 0.697 1.00 0.00 O ATOM 77 CB ARG A 6 -6.074 -0.321 -0.505 1.00 0.00 C ATOM 78 CG ARG A 6 -5.980 0.642 -1.677 1.00 0.00 C ATOM 79 CD ARG A 6 -5.470 2.007 -1.241 1.00 0.00 C ATOM 80 NE ARG A 6 -6.384 3.081 -1.624 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.502 3.546 -2.866 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.761 3.040 -3.844 1.00 0.00 N ATOM 83 NH2 ARG A 6 -7.361 4.521 -3.129 1.00 0.00 N ATOM 0 H ARG A 6 -5.818 -2.564 0.463 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.041 -0.904 -0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.708 -1.162 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.563 0.182 0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.314 0.229 -2.435 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.961 0.750 -2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.334 2.015 -0.159 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.492 2.188 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.965 3.499 -0.897 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.097 2.291 -3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.855 3.400 -4.794 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.931 4.914 -2.380 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.452 4.878 -4.080 1.00 0.00 H new ATOM 97 N GLN A 7 -4.614 -0.028 2.229 1.00 0.00 N ATOM 98 CA GLN A 7 -4.140 0.810 3.324 1.00 0.00 C ATOM 99 C GLN A 7 -2.696 0.473 3.685 1.00 0.00 C ATOM 100 O GLN A 7 -1.878 1.365 3.908 1.00 0.00 O ATOM 101 CB GLN A 7 -5.039 0.635 4.549 1.00 0.00 C ATOM 102 CG GLN A 7 -6.355 1.391 4.451 1.00 0.00 C ATOM 103 CD GLN A 7 -7.377 0.914 5.464 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.748 1.646 6.381 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.840 -0.320 5.301 1.00 0.00 N ATOM 0 H GLN A 7 -5.340 -0.695 2.492 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.178 1.849 2.997 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.248 -0.426 4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.501 0.972 5.435 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.171 2.455 4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.763 1.275 3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.505 -0.892 4.526 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.531 -0.695 5.951 1.00 0.00 H new ATOM 114 N ALA A 8 -2.391 -0.819 3.744 1.00 0.00 N ATOM 115 CA ALA A 8 -1.052 -1.274 4.080 1.00 0.00 C ATOM 116 C ALA A 8 -0.042 -0.836 3.027 1.00 0.00 C ATOM 117 O ALA A 8 1.013 -0.290 3.351 1.00 0.00 O ATOM 118 CB ALA A 8 -1.035 -2.787 4.236 1.00 0.00 C ATOM 0 H ALA A 8 -3.057 -1.570 3.562 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.766 -0.818 5.028 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.027 -3.116 4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.721 -3.078 5.032 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.346 -3.253 3.301 1.00 0.00 H new ATOM 124 N ARG A 9 -0.372 -1.082 1.764 1.00 0.00 N ATOM 125 CA ARG A 9 0.503 -0.719 0.658 1.00 0.00 C ATOM 126 C ARG A 9 0.742 0.788 0.605 1.00 0.00 C ATOM 127 O ARG A 9 1.686 1.253 -0.034 1.00 0.00 O ATOM 128 CB ARG A 9 -0.091 -1.198 -0.666 1.00 0.00 C ATOM 129 CG ARG A 9 -1.381 -0.492 -1.049 1.00 0.00 C ATOM 130 CD ARG A 9 -1.859 -0.916 -2.428 1.00 0.00 C ATOM 131 NE ARG A 9 -1.147 -0.215 -3.494 1.00 0.00 N ATOM 132 CZ ARG A 9 -1.431 1.025 -3.886 1.00 0.00 C ATOM 133 NH1 ARG A 9 -2.409 1.705 -3.300 1.00 0.00 N ATOM 134 NH2 ARG A 9 -0.735 1.587 -4.863 1.00 0.00 N ATOM 0 H ARG A 9 -1.242 -1.533 1.481 1.00 0.00 H new ATOM 0 HA ARG A 9 1.463 -1.208 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.643 -1.049 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.279 -2.270 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.152 -0.715 -0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.226 0.587 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.720 -1.991 -2.545 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.928 -0.721 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.387 -0.705 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.947 1.278 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.623 2.655 -3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.019 1.070 -5.315 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.953 2.537 -5.163 1.00 0.00 H new ATOM 148 N LEU A 10 -0.115 1.544 1.282 1.00 0.00 N ATOM 149 CA LEU A 10 0.000 2.990 1.315 1.00 0.00 C ATOM 150 C LEU A 10 0.921 3.442 2.446 1.00 0.00 C ATOM 151 O LEU A 10 0.856 4.588 2.890 1.00 0.00 O ATOM 152 CB LEU A 10 -1.382 3.627 1.482 1.00 0.00 C ATOM 153 CG LEU A 10 -1.570 4.963 0.761 1.00 0.00 C ATOM 154 CD1 LEU A 10 -1.678 4.749 -0.740 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.801 5.682 1.291 1.00 0.00 C ATOM 0 H LEU A 10 -0.900 1.173 1.817 1.00 0.00 H new ATOM 0 HA LEU A 10 0.433 3.315 0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.134 2.927 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.571 3.775 2.545 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.697 5.587 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.811 5.710 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.767 4.275 -1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.533 4.108 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.921 6.631 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.683 5.063 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.682 5.868 2.358 1.00 0.00 H new