USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.432 -7.788 0.068 1.00 0.00 N ATOM 57 CA GLU A 4 -7.014 -8.129 0.064 1.00 0.00 C ATOM 58 C GLU A 4 -6.266 -7.340 -1.006 1.00 0.00 C ATOM 59 O GLU A 4 -5.082 -7.039 -0.854 1.00 0.00 O ATOM 60 CB GLU A 4 -6.830 -9.629 -0.171 1.00 0.00 C ATOM 61 CG GLU A 4 -5.428 -10.127 0.142 1.00 0.00 C ATOM 62 CD GLU A 4 -5.105 -10.067 1.623 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.813 -8.961 2.121 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.146 -11.127 2.282 1.00 0.00 O ATOM 0 HA GLU A 4 -6.601 -7.867 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.546 -10.175 0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.064 -9.857 -1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.325 -11.154 -0.207 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.702 -9.529 -0.409 1.00 0.00 H new ATOM 71 N GLN A 5 -6.963 -7.006 -2.087 1.00 0.00 N ATOM 72 CA GLN A 5 -6.360 -6.254 -3.181 1.00 0.00 C ATOM 73 C GLN A 5 -6.313 -4.764 -2.858 1.00 0.00 C ATOM 74 O GLN A 5 -5.384 -4.061 -3.256 1.00 0.00 O ATOM 75 CB GLN A 5 -7.137 -6.485 -4.479 1.00 0.00 C ATOM 76 CG GLN A 5 -8.550 -5.924 -4.455 1.00 0.00 C ATOM 77 CD GLN A 5 -9.166 -5.841 -5.838 1.00 0.00 C ATOM 78 OE1 GLN A 5 -9.634 -4.783 -6.260 1.00 0.00 O ATOM 79 NE2 GLN A 5 -9.170 -6.961 -6.552 1.00 0.00 N ATOM 0 H GLN A 5 -7.945 -7.244 -2.229 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.338 -6.610 -3.312 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.590 -6.031 -5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.184 -7.556 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.175 -6.551 -3.819 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.535 -4.930 -4.007 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.771 -7.815 -6.163 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.572 -6.967 -7.490 1.00 0.00 H new ATOM 88 N ARG A 6 -7.319 -4.287 -2.133 1.00 0.00 N ATOM 89 CA ARG A 6 -7.389 -2.882 -1.754 1.00 0.00 C ATOM 90 C ARG A 6 -6.258 -2.527 -0.798 1.00 0.00 C ATOM 91 O ARG A 6 -5.649 -1.463 -0.904 1.00 0.00 O ATOM 92 CB ARG A 6 -8.738 -2.573 -1.106 1.00 0.00 C ATOM 93 CG ARG A 6 -9.247 -1.171 -1.398 1.00 0.00 C ATOM 94 CD ARG A 6 -9.859 -0.527 -0.163 1.00 0.00 C ATOM 95 NE ARG A 6 -9.358 0.828 0.052 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.715 1.876 -0.684 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.574 1.731 -1.686 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.212 3.074 -0.420 1.00 0.00 N ATOM 0 H ARG A 6 -8.097 -4.854 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.284 -2.279 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.474 -3.298 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.651 -2.702 -0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.425 -0.554 -1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.991 -1.212 -2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.944 -0.500 -0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.638 -1.138 0.712 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.695 0.979 0.812 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.964 0.812 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.844 2.539 -2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.551 3.192 0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.486 3.878 -0.985 1.00 0.00 H new ATOM 112 N ALA A 7 -5.983 -3.430 0.135 1.00 0.00 N ATOM 113 CA ALA A 7 -4.923 -3.221 1.114 1.00 0.00 C ATOM 114 C ALA A 7 -3.581 -2.993 0.426 1.00 0.00 C ATOM 115 O ALA A 7 -2.718 -2.288 0.947 1.00 0.00 O ATOM 116 CB ALA A 7 -4.839 -4.408 2.061 1.00 0.00 C ATOM 0 H ALA A 7 -6.480 -4.315 0.235 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.163 -2.328 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.044 -4.239 2.787 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.788 -4.524 2.584 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.625 -5.313 1.492 1.00 0.00 H new ATOM 122 N ILE A 8 -3.415 -3.595 -0.748 1.00 0.00 N ATOM 123 CA ILE A 8 -2.179 -3.457 -1.508 1.00 0.00 C ATOM 124 C ILE A 8 -2.017 -2.040 -2.046 1.00 0.00 C ATOM 125 O ILE A 8 -1.008 -1.380 -1.798 1.00 0.00 O ATOM 126 CB ILE A 8 -2.134 -4.450 -2.686 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.394 -5.873 -2.191 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.795 -4.367 -3.403 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.319 -6.397 -1.264 1.00 0.00 C ATOM 0 H ILE A 8 -4.121 -4.182 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.360 -3.676 -0.823 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.917 -4.183 -3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.353 -5.899 -1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.477 -6.538 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.781 -5.075 -4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.649 -3.357 -3.786 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.007 -4.609 -2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.570 -7.411 -0.953 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.361 -6.403 -1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.251 -5.755 -0.386 1.00 0.00 H new ATOM 141 N ARG A 9 -3.018 -1.583 -2.787 1.00 0.00 N ATOM 142 CA ARG A 9 -2.996 -0.244 -3.371 1.00 0.00 C ATOM 143 C ARG A 9 -2.741 0.820 -2.307 1.00 0.00 C ATOM 144 O ARG A 9 -2.092 1.832 -2.571 1.00 0.00 O ATOM 145 CB ARG A 9 -4.318 0.040 -4.090 1.00 0.00 C ATOM 146 CG ARG A 9 -4.216 -0.049 -5.604 1.00 0.00 C ATOM 147 CD ARG A 9 -5.534 0.306 -6.272 1.00 0.00 C ATOM 148 NE ARG A 9 -6.295 -0.883 -6.649 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.314 -0.870 -7.505 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.698 0.265 -8.074 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.952 -1.997 -7.792 1.00 0.00 N ATOM 0 H ARG A 9 -3.859 -2.120 -3.000 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.179 -0.205 -4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.071 -0.667 -3.742 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.665 1.036 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.435 0.624 -5.957 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.921 -1.058 -5.891 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.130 0.918 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.340 0.908 -7.159 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.030 -1.775 -6.232 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.212 1.135 -7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.480 0.268 -8.729 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.662 -2.873 -7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.733 -1.988 -8.448 1.00 0.00 H new ATOM 165 N LEU A 10 -3.255 0.585 -1.104 1.00 0.00 N ATOM 166 CA LEU A 10 -3.082 1.528 -0.004 1.00 0.00 C ATOM 167 C LEU A 10 -1.818 1.218 0.793 1.00 0.00 C ATOM 168 O LEU A 10 -1.255 2.096 1.446 1.00 0.00 O ATOM 169 CB LEU A 10 -4.303 1.500 0.920 1.00 0.00 C ATOM 170 CG LEU A 10 -4.589 0.150 1.580 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.847 0.034 2.903 1.00 0.00 C ATOM 172 CD2 LEU A 10 -6.085 -0.033 1.786 1.00 0.00 C ATOM 0 H LEU A 10 -3.793 -0.248 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.981 2.526 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.164 2.247 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.180 1.799 0.346 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.233 -0.640 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.063 -0.933 3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.775 0.121 2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.171 0.830 3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.272 -0.998 2.256 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.464 0.763 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.592 0.005 0.822 1.00 0.00 H new ATOM 184 N ALA A 11 -1.376 -0.035 0.737 1.00 0.00 N ATOM 185 CA ALA A 11 -0.178 -0.453 1.456 1.00 0.00 C ATOM 186 C ALA A 11 1.072 0.197 0.871 1.00 0.00 C ATOM 187 O ALA A 11 2.053 0.427 1.578 1.00 0.00 O ATOM 188 CB ALA A 11 -0.047 -1.969 1.429 1.00 0.00 C ATOM 0 H ALA A 11 -1.829 -0.777 0.202 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.275 -0.125 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.852 -2.266 1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.920 -2.418 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.022 -2.310 0.396 1.00 0.00 H new