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 Set 1.1: A 77 ASN :FLIP amide:sc= -3.15! C(o=-15!,f=-12!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -8.44! C(o=-17!,f=-12!) USER MOD Single : A 75 GLN :FLIP amide:sc= -0.827 F(o=-5.6!,f=-0.83) USER MOD Single : A 82 GLN :FLIP amide:sc= -3.12! C(o=-5.6!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.701 -2.499 -3.686 1.00 0.00 N ATOM 62 CA VAL A 72 0.489 -1.652 -3.597 1.00 0.00 C ATOM 63 C VAL A 72 0.773 -0.282 -4.214 1.00 0.00 C ATOM 64 O VAL A 72 -0.115 0.382 -4.716 1.00 0.00 O ATOM 65 CB VAL A 72 0.128 -1.492 -2.126 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.122 -2.872 -1.514 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.287 -0.816 -1.393 1.00 0.00 C ATOM 0 HA VAL A 72 -0.337 -2.114 -4.138 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.770 -0.882 -2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.381 -2.762 -0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.943 -3.360 -2.040 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.779 -3.479 -1.605 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.033 -0.699 -0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.183 -1.430 -1.484 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.473 0.164 -1.832 1.00 0.00 H new ATOM 77 N GLY A 73 2.009 0.144 -4.182 1.00 0.00 N ATOM 78 CA GLY A 73 2.362 1.471 -4.766 1.00 0.00 C ATOM 79 C GLY A 73 1.686 1.633 -6.127 1.00 0.00 C ATOM 80 O GLY A 73 1.554 2.724 -6.638 1.00 0.00 O ATOM 0 H GLY A 73 2.790 -0.371 -3.776 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.046 2.270 -4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.443 1.555 -4.874 1.00 0.00 H new ATOM 84 N GLY A 74 1.253 0.553 -6.716 1.00 0.00 N ATOM 85 CA GLY A 74 0.585 0.644 -8.043 1.00 0.00 C ATOM 86 C GLY A 74 -0.727 1.421 -7.914 1.00 0.00 C ATOM 87 O GLY A 74 -0.956 2.394 -8.606 1.00 0.00 O ATOM 0 H GLY A 74 1.333 -0.390 -6.335 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.242 1.140 -8.757 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.389 -0.356 -8.430 1.00 0.00 H new ATOM 91 N GLN A 75 -1.594 0.998 -7.034 1.00 0.00 N ATOM 92 CA GLN A 75 -2.890 1.706 -6.873 1.00 0.00 C ATOM 93 C GLN A 75 -2.667 3.021 -6.131 1.00 0.00 C ATOM 94 O GLN A 75 -3.306 4.016 -6.408 1.00 0.00 O ATOM 95 CB GLN A 75 -3.865 0.824 -6.080 1.00 0.00 C ATOM 96 CG GLN A 75 -4.455 -0.249 -7.000 1.00 0.00 C ATOM 97 CD GLN A 75 -3.341 -1.176 -7.489 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.327 -1.428 -6.706 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -3.393 -1.677 -8.595 1.00 0.00 N flip ATOM 0 H GLN A 75 -1.458 0.194 -6.422 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.312 1.914 -7.856 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.348 0.355 -5.243 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.663 1.435 -5.659 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.212 -0.824 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.951 0.219 -7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.185 -1.481 -9.207 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.645 -2.294 -8.911 1.00 0.00 H new ATOM 108 N VAL A 76 -1.766 3.042 -5.191 1.00 0.00 N ATOM 109 CA VAL A 76 -1.520 4.304 -4.444 1.00 0.00 C ATOM 110 C VAL A 76 -0.938 5.343 -5.399 1.00 0.00 C ATOM 111 O VAL A 76 -1.502 6.404 -5.594 1.00 0.00 O ATOM 112 CB VAL A 76 -0.543 4.042 -3.297 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.547 5.236 -2.341 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.975 2.783 -2.539 1.00 0.00 C ATOM 0 H VAL A 76 -1.193 2.246 -4.909 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.457 4.676 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 76 0.460 3.901 -3.699 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.149 5.050 -1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.243 6.134 -2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.550 5.376 -1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.280 2.594 -1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.978 2.926 -2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.975 1.931 -3.219 1.00 0.00 H new ATOM 124 N ASN A 77 0.182 5.053 -6.005 1.00 0.00 N ATOM 125 CA ASN A 77 0.777 6.038 -6.948 1.00 0.00 C ATOM 126 C ASN A 77 -0.275 6.412 -7.998 1.00 0.00 C ATOM 127 O ASN A 77 -0.295 7.511 -8.507 1.00 0.00 O ATOM 128 CB ASN A 77 2.036 5.442 -7.615 1.00 0.00 C ATOM 129 CG ASN A 77 1.670 4.607 -8.849 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.161 5.199 -9.895 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 1.856 3.408 -8.865 1.00 0.00 N flip ATOM 0 H ASN A 77 0.705 4.185 -5.889 1.00 0.00 H new ATOM 0 HA ASN A 77 1.080 6.936 -6.409 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.712 6.246 -7.905 1.00 0.00 H new ATOM 0 HB3 ASN A 77 2.570 4.820 -6.897 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.254 2.943 -8.049 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.615 2.866 -9.694 1.00 0.00 H new ATOM 138 N LEU A 78 -1.149 5.501 -8.324 1.00 0.00 N ATOM 139 CA LEU A 78 -2.197 5.807 -9.337 1.00 0.00 C ATOM 140 C LEU A 78 -3.241 6.744 -8.719 1.00 0.00 C ATOM 141 O LEU A 78 -3.754 7.631 -9.371 1.00 0.00 O ATOM 142 CB LEU A 78 -2.865 4.497 -9.778 1.00 0.00 C ATOM 143 CG LEU A 78 -3.854 4.750 -10.934 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.104 4.844 -12.270 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.856 3.591 -11.006 1.00 0.00 C ATOM 0 H LEU A 78 -1.183 4.559 -7.933 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.748 6.294 -10.203 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.104 3.784 -10.094 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.391 4.050 -8.935 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.376 5.689 -10.750 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.816 5.023 -13.075 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.389 5.666 -12.229 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.573 3.910 -12.456 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.557 3.766 -11.822 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.321 2.658 -11.181 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.403 3.524 -10.066 1.00 0.00 H new ATOM 157 N LEU A 79 -3.564 6.550 -7.470 1.00 0.00 N ATOM 158 CA LEU A 79 -4.580 7.426 -6.821 1.00 0.00 C ATOM 159 C LEU A 79 -4.078 8.880 -6.823 1.00 0.00 C ATOM 160 O LEU A 79 -4.835 9.803 -7.049 1.00 0.00 O ATOM 161 CB LEU A 79 -4.823 6.938 -5.369 1.00 0.00 C ATOM 162 CG LEU A 79 -6.129 6.129 -5.275 1.00 0.00 C ATOM 163 CD1 LEU A 79 -5.985 4.807 -6.036 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.437 5.838 -3.802 1.00 0.00 C ATOM 0 H LEU A 79 -3.169 5.824 -6.872 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.519 7.379 -7.372 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.985 6.323 -5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.871 7.794 -4.696 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.941 6.706 -5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -6.914 4.242 -5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.766 5.012 -7.084 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.172 4.225 -5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.361 5.265 -3.730 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.619 5.264 -3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.550 6.778 -3.261 1.00 0.00 H new ATOM 176 N ILE A 80 -2.815 9.099 -6.559 1.00 0.00 N ATOM 177 CA ILE A 80 -2.295 10.499 -6.536 1.00 0.00 C ATOM 178 C ILE A 80 -1.990 10.970 -7.970 1.00 0.00 C ATOM 179 O ILE A 80 -2.360 12.060 -8.353 1.00 0.00 O ATOM 180 CB ILE A 80 -1.036 10.582 -5.623 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.031 11.658 -6.111 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.327 9.225 -5.591 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.705 13.030 -6.292 1.00 0.00 C ATOM 0 H ILE A 80 -2.126 8.374 -6.360 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.052 11.164 -6.121 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.379 10.860 -4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 80 0.785 11.746 -5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.409 11.342 -7.057 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.553 9.289 -4.951 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -1.007 8.469 -5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -0.022 8.950 -6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.033 13.755 -6.635 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -1.504 12.949 -7.029 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.122 13.359 -5.340 1.00 0.00 H new ATOM 195 N GLN A 81 -1.321 10.176 -8.765 1.00 0.00 N ATOM 196 CA GLN A 81 -1.004 10.625 -10.158 1.00 0.00 C ATOM 197 C GLN A 81 -2.290 11.065 -10.873 1.00 0.00 C ATOM 198 O GLN A 81 -2.294 12.028 -11.612 1.00 0.00 O ATOM 199 CB GLN A 81 -0.335 9.474 -10.950 1.00 0.00 C ATOM 200 CG GLN A 81 1.201 9.528 -10.824 1.00 0.00 C ATOM 201 CD GLN A 81 1.637 8.970 -9.471 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.153 9.489 -8.379 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.429 8.051 -9.407 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.983 9.246 -8.516 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.316 11.469 -10.106 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.699 8.515 -10.580 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.619 9.539 -12.000 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.660 8.953 -11.628 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.546 10.556 -10.930 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.808 7.644 -10.262 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.715 7.686 -8.498 1.00 0.00 H new ATOM 212 N GLN A 82 -3.374 10.364 -10.681 1.00 0.00 N ATOM 213 CA GLN A 82 -4.636 10.754 -11.377 1.00 0.00 C ATOM 214 C GLN A 82 -5.319 11.901 -10.627 1.00 0.00 C ATOM 215 O GLN A 82 -5.989 12.726 -11.217 1.00 0.00 O ATOM 216 CB GLN A 82 -5.576 9.541 -11.443 1.00 0.00 C ATOM 217 CG GLN A 82 -6.133 9.211 -10.042 1.00 0.00 C ATOM 218 CD GLN A 82 -7.429 9.992 -9.774 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.794 10.945 -10.588 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -8.116 9.727 -8.809 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.442 9.544 -10.078 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.401 11.088 -12.387 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.398 9.748 -12.128 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.040 8.679 -11.840 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.325 8.141 -9.965 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.391 9.457 -9.283 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.834 8.983 -8.171 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.976 10.248 -8.636 1.00 0.00 H new