USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=0 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= -1.51 K(o=-3.7,f=-5.6!) USER MOD Set 1.2: A 81 GLN : amide:sc= -2.17! K(o=-3.7!,f=-2.7) USER MOD Single : A 75 GLN : amide:sc= -4.17! C(o=-4.2!,f=-2.2!) USER MOD Single : A 82 GLN : amide:sc= -3.18! C(o=-3.2!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.003 -1.940 -2.698 1.00 0.00 N ATOM 62 CA VAL A 72 0.131 -0.754 -2.572 1.00 0.00 C ATOM 63 C VAL A 72 0.645 0.358 -3.491 1.00 0.00 C ATOM 64 O VAL A 72 -0.115 1.022 -4.166 1.00 0.00 O ATOM 65 CB VAL A 72 0.173 -0.290 -1.120 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.191 -1.462 -0.206 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.585 0.200 -0.778 1.00 0.00 C ATOM 0 HA VAL A 72 -0.892 -0.998 -2.858 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.538 0.524 -0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.162 -1.135 0.833 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.194 -1.814 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.523 -2.272 -0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.614 0.531 0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.297 -0.614 -0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.850 1.031 -1.432 1.00 0.00 H new ATOM 77 N GLY A 73 1.932 0.562 -3.525 1.00 0.00 N ATOM 78 CA GLY A 73 2.502 1.629 -4.399 1.00 0.00 C ATOM 79 C GLY A 73 1.923 1.521 -5.810 1.00 0.00 C ATOM 80 O GLY A 73 2.118 2.389 -6.634 1.00 0.00 O ATOM 0 H GLY A 73 2.617 0.035 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.278 2.610 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.588 1.538 -4.436 1.00 0.00 H new ATOM 84 N GLY A 74 1.219 0.464 -6.101 1.00 0.00 N ATOM 85 CA GLY A 74 0.642 0.312 -7.466 1.00 0.00 C ATOM 86 C GLY A 74 -0.638 1.146 -7.593 1.00 0.00 C ATOM 87 O GLY A 74 -0.717 2.065 -8.391 1.00 0.00 O ATOM 0 H GLY A 74 1.018 -0.300 -5.455 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.368 0.630 -8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.422 -0.738 -7.662 1.00 0.00 H new ATOM 91 N GLN A 75 -1.643 0.838 -6.818 1.00 0.00 N ATOM 92 CA GLN A 75 -2.905 1.613 -6.912 1.00 0.00 C ATOM 93 C GLN A 75 -2.694 2.975 -6.269 1.00 0.00 C ATOM 94 O GLN A 75 -3.291 3.950 -6.658 1.00 0.00 O ATOM 95 CB GLN A 75 -4.032 0.864 -6.191 1.00 0.00 C ATOM 96 CG GLN A 75 -4.569 -0.248 -7.098 1.00 0.00 C ATOM 97 CD GLN A 75 -3.463 -1.268 -7.367 1.00 0.00 C ATOM 98 OE1 GLN A 75 -3.412 -2.307 -6.740 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.568 -1.012 -8.281 1.00 0.00 N ATOM 0 H GLN A 75 -1.641 0.086 -6.128 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.183 1.739 -7.958 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.662 0.440 -5.258 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.834 1.555 -5.931 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.421 -0.737 -6.626 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.924 0.175 -8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.612 -0.139 -8.807 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.825 -1.685 -8.470 1.00 0.00 H new ATOM 108 N VAL A 76 -1.840 3.049 -5.293 1.00 0.00 N ATOM 109 CA VAL A 76 -1.587 4.356 -4.637 1.00 0.00 C ATOM 110 C VAL A 76 -0.883 5.272 -5.636 1.00 0.00 C ATOM 111 O VAL A 76 -1.310 6.382 -5.881 1.00 0.00 O ATOM 112 CB VAL A 76 -0.712 4.144 -3.402 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.544 5.472 -2.660 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.387 3.125 -2.477 1.00 0.00 C ATOM 0 H VAL A 76 -1.307 2.263 -4.921 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.526 4.813 -4.324 1.00 0.00 H new ATOM 0 HB VAL A 76 0.267 3.774 -3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.080 5.320 -1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.071 6.200 -3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.522 5.843 -2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.768 2.969 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.364 3.501 -2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.510 2.180 -3.005 1.00 0.00 H new ATOM 124 N ASN A 77 0.184 4.810 -6.236 1.00 0.00 N ATOM 125 CA ASN A 77 0.894 5.654 -7.235 1.00 0.00 C ATOM 126 C ASN A 77 -0.104 6.090 -8.311 1.00 0.00 C ATOM 127 O ASN A 77 -0.054 7.189 -8.818 1.00 0.00 O ATOM 128 CB ASN A 77 2.021 4.849 -7.885 1.00 0.00 C ATOM 129 CG ASN A 77 2.678 5.687 -8.981 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.092 5.911 -10.023 1.00 0.00 O ATOM 131 ND2 ASN A 77 3.877 6.163 -8.792 1.00 0.00 N ATOM 0 H ASN A 77 0.591 3.888 -6.076 1.00 0.00 H new ATOM 0 HA ASN A 77 1.318 6.528 -6.741 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.760 4.567 -7.135 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.626 3.925 -8.306 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.324 6.723 -9.518 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.368 5.975 -7.918 1.00 0.00 H new ATOM 138 N LEU A 78 -1.019 5.239 -8.662 1.00 0.00 N ATOM 139 CA LEU A 78 -2.017 5.621 -9.698 1.00 0.00 C ATOM 140 C LEU A 78 -3.017 6.602 -9.084 1.00 0.00 C ATOM 141 O LEU A 78 -3.339 7.633 -9.655 1.00 0.00 O ATOM 142 CB LEU A 78 -2.737 4.351 -10.177 1.00 0.00 C ATOM 143 CG LEU A 78 -3.945 4.704 -11.050 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.505 5.603 -12.211 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.552 3.410 -11.604 1.00 0.00 C ATOM 0 H LEU A 78 -1.122 4.299 -8.280 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.529 6.099 -10.547 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.045 3.727 -10.742 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.063 3.767 -9.317 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.685 5.236 -10.452 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.369 5.850 -12.828 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.067 6.520 -11.816 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.765 5.079 -12.816 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.413 3.650 -12.227 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.807 2.885 -12.201 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.868 2.774 -10.778 1.00 0.00 H new ATOM 157 N LEU A 79 -3.507 6.286 -7.922 1.00 0.00 N ATOM 158 CA LEU A 79 -4.486 7.176 -7.254 1.00 0.00 C ATOM 159 C LEU A 79 -3.802 8.499 -6.890 1.00 0.00 C ATOM 160 O LEU A 79 -4.460 9.477 -6.598 1.00 0.00 O ATOM 161 CB LEU A 79 -5.021 6.487 -5.976 1.00 0.00 C ATOM 162 CG LEU A 79 -6.329 5.729 -6.268 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.071 4.552 -7.215 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.902 5.201 -4.951 1.00 0.00 C ATOM 0 H LEU A 79 -3.268 5.441 -7.403 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.321 7.377 -7.926 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.273 5.794 -5.591 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -5.194 7.233 -5.201 1.00 0.00 H new ATOM 0 HG LEU A 79 -7.035 6.410 -6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.007 4.029 -7.409 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.662 4.924 -8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.360 3.865 -6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.829 4.662 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.183 4.527 -4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -7.103 6.037 -4.281 1.00 0.00 H new ATOM 176 N ILE A 80 -2.490 8.550 -6.902 1.00 0.00 N ATOM 177 CA ILE A 80 -1.806 9.825 -6.549 1.00 0.00 C ATOM 178 C ILE A 80 -1.830 10.739 -7.776 1.00 0.00 C ATOM 179 O ILE A 80 -2.285 11.859 -7.715 1.00 0.00 O ATOM 180 CB ILE A 80 -0.350 9.533 -6.047 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.011 10.402 -4.813 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.719 9.786 -7.132 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.202 11.872 -5.216 1.00 0.00 C ATOM 0 H ILE A 80 -1.874 7.772 -7.138 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.322 10.331 -5.733 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.330 8.475 -5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.818 10.334 -4.083 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.888 10.019 -4.330 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.707 9.567 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.527 9.141 -7.989 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.679 10.829 -7.446 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.439 12.461 -4.330 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.025 11.939 -5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.707 12.258 -5.676 1.00 0.00 H new ATOM 195 N GLN A 81 -1.349 10.270 -8.889 1.00 0.00 N ATOM 196 CA GLN A 81 -1.346 11.124 -10.107 1.00 0.00 C ATOM 197 C GLN A 81 -2.761 11.630 -10.398 1.00 0.00 C ATOM 198 O GLN A 81 -2.985 12.814 -10.559 1.00 0.00 O ATOM 199 CB GLN A 81 -0.865 10.304 -11.310 1.00 0.00 C ATOM 200 CG GLN A 81 0.628 9.932 -11.155 1.00 0.00 C ATOM 201 CD GLN A 81 0.882 8.536 -11.733 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.619 8.383 -12.687 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.292 7.507 -11.190 1.00 0.00 N ATOM 0 H GLN A 81 -0.959 9.335 -9.010 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.680 11.970 -9.938 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.463 9.398 -11.401 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.009 10.875 -12.227 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.249 10.666 -11.668 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.910 9.956 -10.102 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.326 7.637 -10.389 1.00 0.00 H new ATOM 0 HE22 GLN A 81 0.449 6.572 -11.566 1.00 0.00 H new ATOM 212 N GLN A 82 -3.716 10.743 -10.494 1.00 0.00 N ATOM 213 CA GLN A 82 -5.108 11.184 -10.806 1.00 0.00 C ATOM 214 C GLN A 82 -5.634 12.122 -9.710 1.00 0.00 C ATOM 215 O GLN A 82 -6.315 13.090 -9.987 1.00 0.00 O ATOM 216 CB GLN A 82 -6.020 9.952 -10.932 1.00 0.00 C ATOM 217 CG GLN A 82 -6.345 9.373 -9.543 1.00 0.00 C ATOM 218 CD GLN A 82 -7.537 10.116 -8.932 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.527 10.450 -7.763 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.572 10.390 -9.679 1.00 0.00 N ATOM 0 H GLN A 82 -3.594 9.738 -10.371 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.104 11.729 -11.750 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.943 10.227 -11.442 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.532 9.193 -11.543 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.572 8.310 -9.627 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.477 9.462 -8.890 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.581 10.110 -10.660 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.371 10.884 -9.282 1.00 0.00 H new