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 USER MOD Single : A 5 GLN : amide:sc=-0.00135 K(o=-0.0014,f=-0.55) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.271 -6.438 -1.930 1.00 0.00 N ATOM 19 CA THR A 2 -8.447 -6.072 -1.150 1.00 0.00 C ATOM 20 C THR A 2 -8.263 -4.705 -0.499 1.00 0.00 C ATOM 21 O THR A 2 -7.144 -4.203 -0.397 1.00 0.00 O ATOM 22 CB THR A 2 -8.726 -7.124 -0.073 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.886 -6.924 1.050 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.520 -8.544 -0.551 1.00 0.00 C ATOM 0 HA THR A 2 -9.298 -6.024 -1.830 1.00 0.00 H new ATOM 0 HB THR A 2 -9.777 -6.996 0.188 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.079 -7.604 1.728 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.735 -9.237 0.263 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.189 -8.747 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.487 -8.673 -0.874 1.00 0.00 H new ATOM 32 N PRO A 3 -9.364 -4.085 -0.041 1.00 0.00 N ATOM 33 CA PRO A 3 -9.313 -2.772 0.609 1.00 0.00 C ATOM 34 C PRO A 3 -8.320 -2.745 1.764 1.00 0.00 C ATOM 35 O PRO A 3 -7.745 -1.703 2.078 1.00 0.00 O ATOM 36 CB PRO A 3 -10.740 -2.571 1.125 1.00 0.00 C ATOM 37 CG PRO A 3 -11.586 -3.427 0.247 1.00 0.00 C ATOM 38 CD PRO A 3 -10.738 -4.614 -0.116 1.00 0.00 C ATOM 0 HA PRO A 3 -8.983 -1.990 -0.074 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.828 -2.867 2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.039 -1.525 1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.493 -3.739 0.764 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.898 -2.883 -0.645 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.888 -5.442 0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.972 -4.986 -1.114 1.00 0.00 H new ATOM 46 N ALA A 4 -8.123 -3.899 2.392 1.00 0.00 N ATOM 47 CA ALA A 4 -7.201 -4.014 3.510 1.00 0.00 C ATOM 48 C ALA A 4 -5.760 -3.811 3.056 1.00 0.00 C ATOM 49 O ALA A 4 -5.028 -3.001 3.626 1.00 0.00 O ATOM 50 CB ALA A 4 -7.359 -5.367 4.186 1.00 0.00 C ATOM 0 H ALA A 4 -8.593 -4.770 2.143 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.440 -3.231 4.229 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.663 -5.440 5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.380 -5.473 4.554 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.148 -6.159 3.468 1.00 0.00 H new ATOM 56 N GLN A 5 -5.360 -4.550 2.028 1.00 0.00 N ATOM 57 CA GLN A 5 -4.006 -4.453 1.495 1.00 0.00 C ATOM 58 C GLN A 5 -3.759 -3.078 0.882 1.00 0.00 C ATOM 59 O GLN A 5 -2.632 -2.584 0.878 1.00 0.00 O ATOM 60 CB GLN A 5 -3.767 -5.542 0.449 1.00 0.00 C ATOM 61 CG GLN A 5 -4.289 -6.909 0.862 1.00 0.00 C ATOM 62 CD GLN A 5 -3.516 -8.046 0.223 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.890 -7.876 -0.823 1.00 0.00 O ATOM 64 NE2 GLN A 5 -3.556 -9.215 0.852 1.00 0.00 N ATOM 0 H GLN A 5 -5.955 -5.224 1.546 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.307 -4.593 2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.245 -5.247 -0.485 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.698 -5.615 0.251 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.235 -7.002 1.947 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.341 -6.990 0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.088 -9.311 1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.055 -10.017 0.470 1.00 0.00 H new ATOM 73 N ARG A 6 -4.820 -2.467 0.365 1.00 0.00 N ATOM 74 CA ARG A 6 -4.721 -1.153 -0.251 1.00 0.00 C ATOM 75 C ARG A 6 -4.191 -0.127 0.743 1.00 0.00 C ATOM 76 O ARG A 6 -3.326 0.684 0.417 1.00 0.00 O ATOM 77 CB ARG A 6 -6.088 -0.713 -0.779 1.00 0.00 C ATOM 78 CG ARG A 6 -6.046 -0.157 -2.192 1.00 0.00 C ATOM 79 CD ARG A 6 -5.176 1.086 -2.278 1.00 0.00 C ATOM 80 NE ARG A 6 -5.974 2.310 -2.309 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.510 3.487 -2.723 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.256 3.604 -3.142 1.00 0.00 N ATOM 83 NH2 ARG A 6 -6.303 4.550 -2.719 1.00 0.00 N ATOM 0 H ARG A 6 -5.760 -2.864 0.362 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.021 -1.219 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.769 -1.564 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.499 0.045 -0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.663 -0.918 -2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.058 0.083 -2.520 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.500 1.115 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.556 1.034 -3.173 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.943 2.259 -1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.642 2.789 -3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.906 4.509 -3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.268 4.465 -2.399 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.948 5.452 -3.036 1.00 0.00 H new ATOM 97 N GLN A 7 -4.721 -0.173 1.959 1.00 0.00 N ATOM 98 CA GLN A 7 -4.308 0.751 3.011 1.00 0.00 C ATOM 99 C GLN A 7 -2.937 0.370 3.568 1.00 0.00 C ATOM 100 O GLN A 7 -2.222 1.215 4.106 1.00 0.00 O ATOM 101 CB GLN A 7 -5.342 0.768 4.137 1.00 0.00 C ATOM 102 CG GLN A 7 -6.719 1.229 3.690 1.00 0.00 C ATOM 103 CD GLN A 7 -7.607 1.625 4.854 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.510 0.883 5.241 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.354 2.800 5.419 1.00 0.00 N ATOM 0 H GLN A 7 -5.438 -0.840 2.242 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.237 1.748 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.423 -0.233 4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.989 1.423 4.933 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.612 2.077 3.014 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.200 0.430 3.126 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.595 3.383 5.066 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.918 3.119 6.206 1.00 0.00 H new ATOM 114 N ALA A 8 -2.578 -0.903 3.437 1.00 0.00 N ATOM 115 CA ALA A 8 -1.299 -1.389 3.927 1.00 0.00 C ATOM 116 C ALA A 8 -0.147 -0.785 3.135 1.00 0.00 C ATOM 117 O ALA A 8 0.760 -0.177 3.702 1.00 0.00 O ATOM 118 CB ALA A 8 -1.251 -2.908 3.862 1.00 0.00 C ATOM 0 H ALA A 8 -3.158 -1.616 2.994 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.193 -1.080 4.967 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.287 -3.258 4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.049 -3.324 4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.383 -3.232 2.830 1.00 0.00 H new ATOM 124 N ARG A 9 -0.192 -0.959 1.819 1.00 0.00 N ATOM 125 CA ARG A 9 0.844 -0.434 0.943 1.00 0.00 C ATOM 126 C ARG A 9 0.962 1.080 1.086 1.00 0.00 C ATOM 127 O ARG A 9 2.062 1.633 1.066 1.00 0.00 O ATOM 128 CB ARG A 9 0.543 -0.798 -0.513 1.00 0.00 C ATOM 129 CG ARG A 9 -0.825 -0.333 -0.985 1.00 0.00 C ATOM 130 CD ARG A 9 -1.286 -1.101 -2.213 1.00 0.00 C ATOM 131 NE ARG A 9 -1.311 -0.261 -3.409 1.00 0.00 N ATOM 132 CZ ARG A 9 -1.332 -0.740 -4.651 1.00 0.00 C ATOM 133 NH1 ARG A 9 -1.330 -2.050 -4.864 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.356 0.095 -5.681 1.00 0.00 N ATOM 0 H ARG A 9 -0.937 -1.461 1.336 1.00 0.00 H new ATOM 0 HA ARG A 9 1.793 -0.884 1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.308 -0.360 -1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.610 -1.880 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.550 -0.462 -0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.788 0.732 -1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.622 -1.949 -2.380 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.282 -1.506 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.312 0.751 -3.285 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.312 -2.695 -4.074 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.346 -2.412 -5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.358 1.102 -5.521 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.372 -0.270 -6.633 1.00 0.00 H new ATOM 148 N LEU A 10 -0.180 1.743 1.231 1.00 0.00 N ATOM 149 CA LEU A 10 -0.216 3.191 1.378 1.00 0.00 C ATOM 150 C LEU A 10 0.645 3.649 2.552 1.00 0.00 C ATOM 151 O LEU A 10 1.094 4.794 2.596 1.00 0.00 O ATOM 152 CB LEU A 10 -1.657 3.668 1.571 1.00 0.00 C ATOM 153 CG LEU A 10 -2.483 3.763 0.288 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.887 4.264 0.593 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.799 4.673 -0.720 1.00 0.00 C ATOM 0 H LEU A 10 -1.097 1.297 1.250 1.00 0.00 H new ATOM 0 HA LEU A 10 0.189 3.630 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.160 2.989 2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.639 4.648 2.047 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.561 2.766 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.460 4.325 -0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.378 3.574 1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.830 5.252 1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.401 4.729 -1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.690 5.671 -0.295 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.814 4.273 -0.962 1.00 0.00 H new