USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 77 ASN : amide:sc= -3.6 K(o=-7.3,f=-8.4!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -3.65 F(o=-13!,f=-7.3) USER MOD Single : A 75 GLN : amide:sc= -1.42! C(o=-1.4!,f=-1.6!) USER MOD Single : A 82 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.832 -2.419 -3.711 1.00 0.00 N ATOM 62 CA VAL A 72 0.560 -1.654 -3.673 1.00 0.00 C ATOM 63 C VAL A 72 0.781 -0.260 -4.262 1.00 0.00 C ATOM 64 O VAL A 72 -0.132 0.366 -4.767 1.00 0.00 O ATOM 65 CB VAL A 72 0.127 -1.535 -2.219 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.006 -2.934 -1.610 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.176 -0.734 -1.443 1.00 0.00 C ATOM 0 HA VAL A 72 -0.208 -2.162 -4.257 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.836 -1.028 -2.164 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.304 -2.852 -0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.735 -3.510 -2.165 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.971 -3.438 -1.663 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.869 -0.647 -0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.137 -1.245 -1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.269 0.261 -1.878 1.00 0.00 H new ATOM 77 N GLY A 73 1.991 0.233 -4.199 1.00 0.00 N ATOM 78 CA GLY A 73 2.280 1.590 -4.749 1.00 0.00 C ATOM 79 C GLY A 73 1.634 1.739 -6.127 1.00 0.00 C ATOM 80 O GLY A 73 1.378 2.832 -6.588 1.00 0.00 O ATOM 0 H GLY A 73 2.792 -0.247 -3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.898 2.355 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.357 1.740 -4.824 1.00 0.00 H new ATOM 84 N GLY A 74 1.367 0.647 -6.788 1.00 0.00 N ATOM 85 CA GLY A 74 0.737 0.730 -8.134 1.00 0.00 C ATOM 86 C GLY A 74 -0.628 1.412 -8.023 1.00 0.00 C ATOM 87 O GLY A 74 -0.955 2.297 -8.791 1.00 0.00 O ATOM 0 H GLY A 74 1.558 -0.298 -6.454 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.380 1.290 -8.813 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.622 -0.269 -8.555 1.00 0.00 H new ATOM 91 N GLN A 75 -1.432 1.009 -7.074 1.00 0.00 N ATOM 92 CA GLN A 75 -2.773 1.631 -6.918 1.00 0.00 C ATOM 93 C GLN A 75 -2.640 2.942 -6.144 1.00 0.00 C ATOM 94 O GLN A 75 -3.189 3.956 -6.524 1.00 0.00 O ATOM 95 CB GLN A 75 -3.696 0.674 -6.157 1.00 0.00 C ATOM 96 CG GLN A 75 -4.166 -0.441 -7.096 1.00 0.00 C ATOM 97 CD GLN A 75 -2.964 -1.274 -7.546 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.505 -1.144 -8.663 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.432 -2.129 -6.717 1.00 0.00 N ATOM 0 H GLN A 75 -1.214 0.274 -6.401 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.196 1.834 -7.902 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.170 0.247 -5.303 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.555 1.217 -5.763 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.892 -1.076 -6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.669 -0.012 -7.963 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.818 -2.238 -5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.630 -2.689 -7.007 1.00 0.00 H new ATOM 108 N VAL A 76 -1.910 2.933 -5.062 1.00 0.00 N ATOM 109 CA VAL A 76 -1.745 4.185 -4.276 1.00 0.00 C ATOM 110 C VAL A 76 -1.168 5.264 -5.190 1.00 0.00 C ATOM 111 O VAL A 76 -1.693 6.357 -5.295 1.00 0.00 O ATOM 112 CB VAL A 76 -0.792 3.934 -3.105 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.902 5.078 -2.095 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.167 2.615 -2.425 1.00 0.00 C ATOM 0 H VAL A 76 -1.424 2.117 -4.691 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.709 4.509 -3.884 1.00 0.00 H new ATOM 0 HB VAL A 76 0.232 3.880 -3.475 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.222 4.895 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.638 6.018 -2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.924 5.137 -1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.491 2.431 -1.590 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.191 2.674 -2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.086 1.799 -3.144 1.00 0.00 H new ATOM 124 N ASN A 77 -0.098 4.959 -5.867 1.00 0.00 N ATOM 125 CA ASN A 77 0.498 5.960 -6.784 1.00 0.00 C ATOM 126 C ASN A 77 -0.552 6.357 -7.817 1.00 0.00 C ATOM 127 O ASN A 77 -0.805 7.520 -8.046 1.00 0.00 O ATOM 128 CB ASN A 77 1.714 5.361 -7.495 1.00 0.00 C ATOM 129 CG ASN A 77 2.423 6.453 -8.297 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.851 6.226 -9.410 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.565 7.640 -7.772 1.00 0.00 N ATOM 0 H ASN A 77 0.386 4.062 -5.824 1.00 0.00 H new ATOM 0 HA ASN A 77 0.819 6.834 -6.217 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.398 4.928 -6.766 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.401 4.554 -8.157 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.036 8.377 -8.297 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.205 7.830 -6.837 1.00 0.00 H new ATOM 138 N LEU A 78 -1.174 5.400 -8.443 1.00 0.00 N ATOM 139 CA LEU A 78 -2.210 5.731 -9.459 1.00 0.00 C ATOM 140 C LEU A 78 -3.171 6.781 -8.881 1.00 0.00 C ATOM 141 O LEU A 78 -3.640 7.661 -9.578 1.00 0.00 O ATOM 142 CB LEU A 78 -2.979 4.454 -9.824 1.00 0.00 C ATOM 143 CG LEU A 78 -4.161 4.783 -10.745 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.679 5.586 -11.962 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.808 3.477 -11.218 1.00 0.00 C ATOM 0 H LEU A 78 -1.011 4.404 -8.296 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.740 6.136 -10.355 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.311 3.749 -10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.341 3.969 -8.918 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.888 5.380 -10.195 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.528 5.813 -12.607 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.220 6.516 -11.626 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.947 5.000 -12.518 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.649 3.704 -11.873 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.074 2.884 -11.763 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.162 2.913 -10.355 1.00 0.00 H new ATOM 157 N LEU A 79 -3.465 6.695 -7.611 1.00 0.00 N ATOM 158 CA LEU A 79 -4.393 7.681 -6.994 1.00 0.00 C ATOM 159 C LEU A 79 -3.708 9.055 -6.895 1.00 0.00 C ATOM 160 O LEU A 79 -4.352 10.078 -7.014 1.00 0.00 O ATOM 161 CB LEU A 79 -4.806 7.191 -5.583 1.00 0.00 C ATOM 162 CG LEU A 79 -6.128 6.408 -5.641 1.00 0.00 C ATOM 163 CD1 LEU A 79 -5.910 5.077 -6.360 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.613 6.138 -4.216 1.00 0.00 C ATOM 0 H LEU A 79 -3.102 5.984 -6.976 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.283 7.776 -7.616 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.021 6.558 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.913 8.045 -4.914 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.872 6.992 -6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -6.850 4.526 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.558 5.265 -7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.167 4.490 -5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.550 5.583 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.864 5.554 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.771 7.085 -3.700 1.00 0.00 H new ATOM 176 N ILE A 80 -2.416 9.102 -6.671 1.00 0.00 N ATOM 177 CA ILE A 80 -1.744 10.432 -6.563 1.00 0.00 C ATOM 178 C ILE A 80 -1.590 11.031 -7.967 1.00 0.00 C ATOM 179 O ILE A 80 -1.636 12.232 -8.153 1.00 0.00 O ATOM 180 CB ILE A 80 -0.368 10.276 -5.857 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.058 11.531 -5.019 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.773 10.049 -6.867 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.149 12.791 -5.889 1.00 0.00 C ATOM 0 H ILE A 80 -1.808 8.291 -6.560 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.349 11.110 -5.961 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.433 9.400 -5.211 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.760 11.604 -4.188 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.940 11.451 -4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.717 9.945 -6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.578 9.142 -7.438 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.832 10.900 -7.546 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.073 13.669 -5.282 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.571 12.723 -6.705 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.155 12.878 -6.299 1.00 0.00 H new ATOM 195 N GLN A 81 -1.417 10.201 -8.957 1.00 0.00 N ATOM 196 CA GLN A 81 -1.269 10.715 -10.344 1.00 0.00 C ATOM 197 C GLN A 81 -2.633 11.163 -10.865 1.00 0.00 C ATOM 198 O GLN A 81 -2.727 11.963 -11.774 1.00 0.00 O ATOM 199 CB GLN A 81 -0.721 9.599 -11.241 1.00 0.00 C ATOM 200 CG GLN A 81 0.773 9.350 -10.931 1.00 0.00 C ATOM 201 CD GLN A 81 1.100 7.861 -11.092 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.604 7.010 -10.239 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 1.807 7.475 -12.001 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.372 9.186 -8.864 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.581 11.560 -10.351 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.290 8.683 -11.083 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.842 9.873 -12.289 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.396 9.942 -11.601 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.001 9.673 -9.915 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.193 8.145 -12.666 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.015 6.481 -12.099 1.00 0.00 H new ATOM 212 N GLN A 82 -3.693 10.656 -10.295 1.00 0.00 N ATOM 213 CA GLN A 82 -5.052 11.056 -10.758 1.00 0.00 C ATOM 214 C GLN A 82 -5.420 12.411 -10.155 1.00 0.00 C ATOM 215 O GLN A 82 -5.742 13.348 -10.858 1.00 0.00 O ATOM 216 CB GLN A 82 -6.078 10.008 -10.301 1.00 0.00 C ATOM 217 CG GLN A 82 -6.039 8.811 -11.247 1.00 0.00 C ATOM 218 CD GLN A 82 -6.873 7.667 -10.665 1.00 0.00 C ATOM 219 OE1 GLN A 82 -6.700 6.526 -11.036 1.00 0.00 O ATOM 220 NE2 GLN A 82 -7.785 7.929 -9.770 1.00 0.00 N ATOM 0 H GLN A 82 -3.676 9.982 -9.529 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.055 11.125 -11.846 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.857 9.688 -9.283 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.077 10.443 -10.289 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.427 9.095 -12.225 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.009 8.485 -11.394 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.932 8.889 -9.457 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.352 7.174 -9.383 1.00 0.00 H new