USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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= -0.216 X(o=-1.4,f=-1.1) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -0.848 F(o=-3.8!,f=-1.1) USER MOD Single : A 75 GLN : amide:sc= -1.41! C(o=-1.4!,f=-2.7!) USER MOD Single : A 82 GLN :FLIP amide:sc= -2.71! C(o=-10!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 2.065 -2.421 -3.476 1.00 0.00 N ATOM 62 CA VAL A 72 0.764 -1.713 -3.515 1.00 0.00 C ATOM 63 C VAL A 72 0.977 -0.301 -4.061 1.00 0.00 C ATOM 64 O VAL A 72 0.052 0.354 -4.504 1.00 0.00 O ATOM 65 CB VAL A 72 0.215 -1.649 -2.094 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.069 -3.071 -1.544 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.180 -0.855 -1.209 1.00 0.00 C ATOM 0 HA VAL A 72 0.059 -2.236 -4.160 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.758 -1.158 -2.099 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.323 -3.030 -0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.617 -3.637 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 72 1.043 -3.560 -1.537 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.788 -0.809 -0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.153 -1.346 -1.200 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.287 0.156 -1.603 1.00 0.00 H new ATOM 77 N GLY A 73 2.194 0.169 -4.041 1.00 0.00 N ATOM 78 CA GLY A 73 2.474 1.533 -4.567 1.00 0.00 C ATOM 79 C GLY A 73 1.877 1.668 -5.968 1.00 0.00 C ATOM 80 O GLY A 73 1.821 2.743 -6.527 1.00 0.00 O ATOM 0 H GLY A 73 3.006 -0.333 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.047 2.285 -3.904 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.549 1.709 -4.599 1.00 0.00 H new ATOM 84 N GLY A 74 1.433 0.583 -6.541 1.00 0.00 N ATOM 85 CA GLY A 74 0.841 0.649 -7.907 1.00 0.00 C ATOM 86 C GLY A 74 -0.534 1.314 -7.841 1.00 0.00 C ATOM 87 O GLY A 74 -0.828 2.227 -8.588 1.00 0.00 O ATOM 0 H GLY A 74 1.455 -0.347 -6.122 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.497 1.212 -8.571 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.751 -0.354 -8.324 1.00 0.00 H new ATOM 91 N GLN A 75 -1.382 0.867 -6.952 1.00 0.00 N ATOM 92 CA GLN A 75 -2.732 1.476 -6.844 1.00 0.00 C ATOM 93 C GLN A 75 -2.630 2.784 -6.064 1.00 0.00 C ATOM 94 O GLN A 75 -3.272 3.764 -6.388 1.00 0.00 O ATOM 95 CB GLN A 75 -3.677 0.513 -6.119 1.00 0.00 C ATOM 96 CG GLN A 75 -4.090 -0.610 -7.073 1.00 0.00 C ATOM 97 CD GLN A 75 -2.854 -1.415 -7.482 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.091 -1.849 -6.642 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.623 -1.633 -8.748 1.00 0.00 N ATOM 0 H GLN A 75 -1.194 0.107 -6.298 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.125 1.675 -7.841 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.185 0.096 -5.240 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.559 1.048 -5.766 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.818 -1.262 -6.590 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.573 -0.192 -7.956 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.263 -1.269 -9.453 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.802 -2.168 -9.032 1.00 0.00 H new ATOM 108 N VAL A 76 -1.821 2.814 -5.042 1.00 0.00 N ATOM 109 CA VAL A 76 -1.676 4.067 -4.253 1.00 0.00 C ATOM 110 C VAL A 76 -1.111 5.155 -5.166 1.00 0.00 C ATOM 111 O VAL A 76 -1.685 6.218 -5.314 1.00 0.00 O ATOM 112 CB VAL A 76 -0.725 3.831 -3.079 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.789 5.024 -2.124 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.137 2.559 -2.334 1.00 0.00 C ATOM 0 H VAL A 76 -1.256 2.028 -4.720 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.646 4.376 -3.863 1.00 0.00 H new ATOM 0 HB VAL A 76 0.292 3.718 -3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.111 4.857 -1.287 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.495 5.930 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.807 5.137 -1.750 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.459 2.391 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.155 2.670 -1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.092 1.708 -3.014 1.00 0.00 H new ATOM 124 N ASN A 77 0.003 4.892 -5.796 1.00 0.00 N ATOM 125 CA ASN A 77 0.586 5.906 -6.711 1.00 0.00 C ATOM 126 C ASN A 77 -0.479 6.298 -7.731 1.00 0.00 C ATOM 127 O ASN A 77 -0.745 7.457 -7.953 1.00 0.00 O ATOM 128 CB ASN A 77 1.799 5.322 -7.437 1.00 0.00 C ATOM 129 CG ASN A 77 2.434 6.399 -8.320 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.538 7.618 -7.869 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 2.838 6.126 -9.433 1.00 0.00 N flip ATOM 0 H ASN A 77 0.530 4.022 -5.715 1.00 0.00 H new ATOM 0 HA ASN A 77 0.907 6.778 -6.142 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.527 4.954 -6.714 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.496 4.470 -8.046 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.756 5.172 -9.785 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.259 6.851 -10.015 1.00 0.00 H new ATOM 138 N LEU A 78 -1.109 5.335 -8.340 1.00 0.00 N ATOM 139 CA LEU A 78 -2.173 5.655 -9.333 1.00 0.00 C ATOM 140 C LEU A 78 -3.122 6.695 -8.725 1.00 0.00 C ATOM 141 O LEU A 78 -3.417 7.712 -9.320 1.00 0.00 O ATOM 142 CB LEU A 78 -2.945 4.369 -9.660 1.00 0.00 C ATOM 143 CG LEU A 78 -4.005 4.631 -10.742 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.332 4.926 -12.093 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.896 3.389 -10.871 1.00 0.00 C ATOM 0 H LEU A 78 -0.935 4.341 -8.194 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.735 6.057 -10.246 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.252 3.600 -10.002 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.425 3.988 -8.759 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.604 5.496 -10.458 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.097 5.109 -12.848 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.697 5.807 -11.998 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.725 4.071 -12.391 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.653 3.562 -11.636 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.286 2.531 -11.152 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.384 3.190 -9.917 1.00 0.00 H new ATOM 157 N LEU A 79 -3.598 6.443 -7.540 1.00 0.00 N ATOM 158 CA LEU A 79 -4.531 7.396 -6.881 1.00 0.00 C ATOM 159 C LEU A 79 -3.909 8.799 -6.787 1.00 0.00 C ATOM 160 O LEU A 79 -4.611 9.791 -6.824 1.00 0.00 O ATOM 161 CB LEU A 79 -4.854 6.881 -5.468 1.00 0.00 C ATOM 162 CG LEU A 79 -6.192 7.471 -4.973 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.365 6.613 -5.470 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.212 7.495 -3.440 1.00 0.00 C ATOM 0 H LEU A 79 -3.379 5.610 -6.994 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.442 7.466 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.910 5.792 -5.475 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.052 7.155 -4.782 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.291 8.484 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.303 7.039 -5.115 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.365 6.593 -6.560 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.260 5.597 -5.089 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.158 7.912 -3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.103 6.480 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.390 8.110 -3.075 1.00 0.00 H new ATOM 176 N ILE A 80 -2.610 8.906 -6.646 1.00 0.00 N ATOM 177 CA ILE A 80 -1.997 10.263 -6.529 1.00 0.00 C ATOM 178 C ILE A 80 -1.991 10.953 -7.902 1.00 0.00 C ATOM 179 O ILE A 80 -2.211 12.141 -8.012 1.00 0.00 O ATOM 180 CB ILE A 80 -0.558 10.143 -5.941 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.284 11.308 -4.971 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.523 10.162 -7.041 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.555 12.653 -5.662 1.00 0.00 C ATOM 0 H ILE A 80 -1.957 8.124 -6.607 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.588 10.877 -5.849 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.508 9.187 -5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.916 11.211 -4.088 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.750 11.269 -4.629 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.509 10.076 -6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.364 9.325 -7.722 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.461 11.098 -7.596 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.357 13.467 -4.964 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.096 12.753 -6.531 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.596 12.694 -5.982 1.00 0.00 H new ATOM 195 N GLN A 81 -1.730 10.217 -8.943 1.00 0.00 N ATOM 196 CA GLN A 81 -1.691 10.825 -10.300 1.00 0.00 C ATOM 197 C GLN A 81 -3.079 11.344 -10.692 1.00 0.00 C ATOM 198 O GLN A 81 -3.238 12.493 -11.051 1.00 0.00 O ATOM 199 CB GLN A 81 -1.225 9.768 -11.307 1.00 0.00 C ATOM 200 CG GLN A 81 0.297 9.519 -11.149 1.00 0.00 C ATOM 201 CD GLN A 81 0.616 8.034 -11.357 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.388 7.192 -10.386 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 1.072 7.639 -12.411 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.541 9.215 -8.913 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.997 11.665 -10.299 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.772 8.838 -11.150 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.444 10.099 -12.322 1.00 0.00 H new ATOM 0 HG2 GLN A 81 0.848 10.121 -11.871 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.623 9.833 -10.157 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.250 8.298 -13.169 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.277 6.648 -12.538 1.00 0.00 H new ATOM 212 N GLN A 82 -4.090 10.520 -10.622 1.00 0.00 N ATOM 213 CA GLN A 82 -5.454 11.005 -10.986 1.00 0.00 C ATOM 214 C GLN A 82 -5.762 12.211 -10.113 1.00 0.00 C ATOM 215 O GLN A 82 -6.300 13.206 -10.554 1.00 0.00 O ATOM 216 CB GLN A 82 -6.501 9.903 -10.720 1.00 0.00 C ATOM 217 CG GLN A 82 -6.694 9.043 -11.969 1.00 0.00 C ATOM 218 CD GLN A 82 -5.398 8.301 -12.292 1.00 0.00 C ATOM 219 OE1 GLN A 82 -4.471 8.214 -11.382 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -5.228 7.797 -13.383 1.00 0.00 N flip ATOM 0 H GLN A 82 -4.033 9.544 -10.332 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.489 11.267 -12.043 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.179 9.279 -9.887 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.450 10.355 -10.431 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.502 8.329 -11.809 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -6.985 9.670 -12.812 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -5.955 7.866 -14.095 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -4.358 7.305 -13.587 1.00 0.00 H new