USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 Single : A 75 GLN :FLIP amide:sc= -0.555 F(o=-1.3,f=-0.55) USER MOD Single : A 77 ASN :FLIP amide:sc= -2.85! C(o=-6.6!,f=-2.8!) USER MOD Single : A 81 GLN :FLIP amide:sc= -7.01! C(o=-14!,f=-7!) USER MOD Single : A 82 GLN :FLIP amide:sc= -1.72 F(o=-6!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.206 -2.670 -3.788 1.00 0.00 N ATOM 62 CA VAL A 72 0.423 -1.548 -3.206 1.00 0.00 C ATOM 63 C VAL A 72 0.836 -0.231 -3.870 1.00 0.00 C ATOM 64 O VAL A 72 0.005 0.519 -4.340 1.00 0.00 O ATOM 65 CB VAL A 72 0.686 -1.487 -1.700 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.220 -2.796 -1.058 1.00 0.00 C ATOM 67 CG2 VAL A 72 2.185 -1.289 -1.428 1.00 0.00 C ATOM 0 HA VAL A 72 -0.641 -1.707 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 72 0.138 -0.646 -1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.404 -2.760 0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.846 -2.931 -1.239 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.770 -3.631 -1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.357 -1.247 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.745 -2.122 -1.853 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.518 -0.357 -1.885 1.00 0.00 H new ATOM 77 N GLY A 73 2.108 0.057 -3.922 1.00 0.00 N ATOM 78 CA GLY A 73 2.561 1.326 -4.563 1.00 0.00 C ATOM 79 C GLY A 73 1.905 1.475 -5.934 1.00 0.00 C ATOM 80 O GLY A 73 1.989 2.514 -6.558 1.00 0.00 O ATOM 0 H GLY A 73 2.853 -0.531 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.302 2.176 -3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.646 1.325 -4.667 1.00 0.00 H new ATOM 84 N GLY A 74 1.257 0.449 -6.411 1.00 0.00 N ATOM 85 CA GLY A 74 0.600 0.537 -7.743 1.00 0.00 C ATOM 86 C GLY A 74 -0.684 1.361 -7.638 1.00 0.00 C ATOM 87 O GLY A 74 -0.867 2.333 -8.346 1.00 0.00 O ATOM 0 H GLY A 74 1.154 -0.447 -5.935 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.278 0.995 -8.463 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.371 -0.463 -8.112 1.00 0.00 H new ATOM 91 N GLN A 75 -1.581 0.979 -6.767 1.00 0.00 N ATOM 92 CA GLN A 75 -2.853 1.734 -6.631 1.00 0.00 C ATOM 93 C GLN A 75 -2.597 3.045 -5.890 1.00 0.00 C ATOM 94 O GLN A 75 -3.310 4.014 -6.059 1.00 0.00 O ATOM 95 CB GLN A 75 -3.869 0.888 -5.862 1.00 0.00 C ATOM 96 CG GLN A 75 -4.436 -0.188 -6.793 1.00 0.00 C ATOM 97 CD GLN A 75 -5.424 0.445 -7.769 1.00 0.00 C ATOM 98 OE1 GLN A 75 -5.203 0.337 -9.050 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -6.403 1.043 -7.366 1.00 0.00 N flip ATOM 0 H GLN A 75 -1.484 0.176 -6.146 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.250 1.958 -7.621 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.394 0.424 -4.998 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.673 1.519 -5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.627 -0.671 -7.341 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.933 -0.963 -6.209 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.573 1.126 -6.364 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.054 1.462 -8.030 1.00 0.00 H new ATOM 108 N VAL A 76 -1.584 3.086 -5.073 1.00 0.00 N ATOM 109 CA VAL A 76 -1.285 4.336 -4.325 1.00 0.00 C ATOM 110 C VAL A 76 -0.699 5.365 -5.292 1.00 0.00 C ATOM 111 O VAL A 76 -1.276 6.411 -5.518 1.00 0.00 O ATOM 112 CB VAL A 76 -0.279 4.045 -3.211 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.120 5.285 -2.331 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.779 2.874 -2.354 1.00 0.00 C ATOM 0 H VAL A 76 -0.950 2.308 -4.891 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.201 4.726 -3.881 1.00 0.00 H new ATOM 0 HB VAL A 76 0.682 3.784 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.597 5.078 -1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.239 6.117 -2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.083 5.545 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.059 2.670 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.742 3.131 -1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.892 1.988 -2.979 1.00 0.00 H new ATOM 124 N ASN A 77 0.436 5.081 -5.877 1.00 0.00 N ATOM 125 CA ASN A 77 1.028 6.059 -6.837 1.00 0.00 C ATOM 126 C ASN A 77 -0.042 6.437 -7.867 1.00 0.00 C ATOM 127 O ASN A 77 -0.140 7.562 -8.307 1.00 0.00 O ATOM 128 CB ASN A 77 2.258 5.433 -7.531 1.00 0.00 C ATOM 129 CG ASN A 77 1.838 4.575 -8.738 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.294 5.151 -9.775 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 2.013 3.374 -8.736 1.00 0.00 N flip ATOM 0 H ASN A 77 0.973 4.225 -5.734 1.00 0.00 H new ATOM 0 HA ASN A 77 1.357 6.955 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.934 6.222 -7.860 1.00 0.00 H new ATOM 0 HB3 ASN A 77 2.808 4.819 -6.818 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.438 2.922 -7.926 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.735 2.817 -9.544 1.00 0.00 H new ATOM 138 N LEU A 78 -0.846 5.489 -8.241 1.00 0.00 N ATOM 139 CA LEU A 78 -1.924 5.756 -9.229 1.00 0.00 C ATOM 140 C LEU A 78 -2.946 6.706 -8.598 1.00 0.00 C ATOM 141 O LEU A 78 -3.418 7.630 -9.224 1.00 0.00 O ATOM 142 CB LEU A 78 -2.563 4.403 -9.581 1.00 0.00 C ATOM 143 CG LEU A 78 -3.970 4.551 -10.177 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.905 5.382 -11.459 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.511 3.150 -10.499 1.00 0.00 C ATOM 0 H LEU A 78 -0.803 4.528 -7.901 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.541 6.226 -10.135 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.925 3.878 -10.292 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.616 3.786 -8.684 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.625 5.053 -9.465 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.906 5.484 -11.878 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.504 6.370 -11.232 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.258 4.885 -12.182 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.511 3.235 -10.924 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.852 2.662 -11.217 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.554 2.558 -9.585 1.00 0.00 H new ATOM 157 N LEU A 79 -3.295 6.476 -7.362 1.00 0.00 N ATOM 158 CA LEU A 79 -4.296 7.353 -6.689 1.00 0.00 C ATOM 159 C LEU A 79 -3.824 8.818 -6.726 1.00 0.00 C ATOM 160 O LEU A 79 -4.545 9.696 -7.150 1.00 0.00 O ATOM 161 CB LEU A 79 -4.475 6.878 -5.219 1.00 0.00 C ATOM 162 CG LEU A 79 -5.851 6.207 -4.988 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.006 7.164 -5.366 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.944 4.899 -5.801 1.00 0.00 C ATOM 0 H LEU A 79 -2.929 5.717 -6.787 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.252 7.289 -7.210 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.682 6.174 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.370 7.730 -4.548 1.00 0.00 H new ATOM 0 HG LEU A 79 -5.945 5.972 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.961 6.667 -5.194 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.949 8.063 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.923 7.437 -6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.915 4.434 -5.632 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.827 5.121 -6.862 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.155 4.217 -5.484 1.00 0.00 H new ATOM 176 N ILE A 80 -2.635 9.093 -6.261 1.00 0.00 N ATOM 177 CA ILE A 80 -2.153 10.506 -6.252 1.00 0.00 C ATOM 178 C ILE A 80 -1.929 10.999 -7.694 1.00 0.00 C ATOM 179 O ILE A 80 -2.219 12.133 -8.008 1.00 0.00 O ATOM 180 CB ILE A 80 -0.860 10.614 -5.384 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.091 11.731 -5.889 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.113 9.275 -5.390 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.613 13.100 -5.917 1.00 0.00 C ATOM 0 H ILE A 80 -1.980 8.406 -5.889 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.908 11.152 -5.804 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.171 10.869 -4.371 1.00 0.00 H new ATOM 0 HG12 ILE A 80 0.967 11.784 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.447 11.483 -6.889 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.788 9.358 -4.782 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.757 8.497 -4.979 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.162 9.016 -6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.082 13.859 -6.276 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -1.474 13.053 -6.583 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.946 13.359 -4.912 1.00 0.00 H new ATOM 195 N GLN A 81 -1.423 10.175 -8.575 1.00 0.00 N ATOM 196 CA GLN A 81 -1.196 10.643 -9.976 1.00 0.00 C ATOM 197 C GLN A 81 -2.543 10.938 -10.653 1.00 0.00 C ATOM 198 O GLN A 81 -2.677 11.900 -11.378 1.00 0.00 O ATOM 199 CB GLN A 81 -0.434 9.560 -10.780 1.00 0.00 C ATOM 200 CG GLN A 81 1.093 9.760 -10.673 1.00 0.00 C ATOM 201 CD GLN A 81 1.605 9.175 -9.359 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.133 9.628 -8.234 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.441 8.292 -9.357 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.159 9.208 -8.388 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.599 11.555 -9.951 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.701 8.571 -10.408 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.737 9.599 -11.826 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.591 9.278 -11.514 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.334 10.822 -10.726 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.810 7.937 -10.239 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.773 7.906 -8.473 1.00 0.00 H new ATOM 212 N GLN A 82 -3.534 10.115 -10.448 1.00 0.00 N ATOM 213 CA GLN A 82 -4.850 10.361 -11.106 1.00 0.00 C ATOM 214 C GLN A 82 -5.669 11.365 -10.287 1.00 0.00 C ATOM 215 O GLN A 82 -6.455 12.121 -10.824 1.00 0.00 O ATOM 216 CB GLN A 82 -5.613 9.015 -11.210 1.00 0.00 C ATOM 217 CG GLN A 82 -5.917 8.691 -12.670 1.00 0.00 C ATOM 218 CD GLN A 82 -6.906 9.718 -13.222 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.470 10.564 -12.404 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -7.167 9.754 -14.408 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.491 9.286 -9.856 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.692 10.775 -12.102 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.017 8.216 -10.769 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -6.541 9.070 -10.642 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -4.998 8.703 -13.256 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -6.334 7.687 -12.752 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -6.726 9.093 -15.047 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -7.827 10.445 -14.764 1.00 0.00 H new