USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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= -1.11! C(o=-4.1!,f=-2.9!) USER MOD Set 1.2: A 81 GLN : amide:sc= -1.8! X(o=-2.9!,f=-3.3) USER MOD Single : A 75 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.12) USER MOD Single : A 82 GLN :FLIP amide:sc= -2.69 F(o=-3.3!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.780 -2.246 -3.347 1.00 0.00 N ATOM 62 CA VAL A 72 0.616 -1.335 -3.251 1.00 0.00 C ATOM 63 C VAL A 72 0.912 -0.044 -4.018 1.00 0.00 C ATOM 64 O VAL A 72 0.025 0.598 -4.539 1.00 0.00 O ATOM 65 CB VAL A 72 0.381 -1.016 -1.779 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.170 -2.318 -1.003 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.602 -0.285 -1.216 1.00 0.00 C ATOM 0 HA VAL A 72 -0.269 -1.805 -3.680 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.502 -0.384 -1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.002 -2.091 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.697 -2.844 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 72 1.054 -2.948 -1.102 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.436 -0.056 -0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.483 -0.919 -1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.758 0.642 -1.769 1.00 0.00 H new ATOM 77 N GLY A 73 2.157 0.337 -4.086 1.00 0.00 N ATOM 78 CA GLY A 73 2.528 1.587 -4.811 1.00 0.00 C ATOM 79 C GLY A 73 1.855 1.630 -6.187 1.00 0.00 C ATOM 80 O GLY A 73 1.900 2.630 -6.872 1.00 0.00 O ATOM 0 H GLY A 73 2.939 -0.166 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.228 2.456 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.611 1.639 -4.927 1.00 0.00 H new ATOM 84 N GLY A 74 1.245 0.559 -6.608 1.00 0.00 N ATOM 85 CA GLY A 74 0.594 0.560 -7.948 1.00 0.00 C ATOM 86 C GLY A 74 -0.710 1.362 -7.907 1.00 0.00 C ATOM 87 O GLY A 74 -0.852 2.372 -8.571 1.00 0.00 O ATOM 0 H GLY A 74 1.169 -0.314 -6.086 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.270 0.990 -8.687 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.389 -0.464 -8.261 1.00 0.00 H new ATOM 91 N GLN A 75 -1.670 0.919 -7.144 1.00 0.00 N ATOM 92 CA GLN A 75 -2.964 1.649 -7.085 1.00 0.00 C ATOM 93 C GLN A 75 -2.803 2.918 -6.250 1.00 0.00 C ATOM 94 O GLN A 75 -3.489 3.900 -6.455 1.00 0.00 O ATOM 95 CB GLN A 75 -4.034 0.741 -6.468 1.00 0.00 C ATOM 96 CG GLN A 75 -4.540 -0.248 -7.528 1.00 0.00 C ATOM 97 CD GLN A 75 -5.519 0.459 -8.468 1.00 0.00 C ATOM 98 OE1 GLN A 75 -6.683 0.608 -8.152 1.00 0.00 O ATOM 99 NE2 GLN A 75 -5.093 0.903 -9.618 1.00 0.00 N ATOM 0 H GLN A 75 -1.614 0.084 -6.560 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.272 1.929 -8.093 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.620 0.199 -5.618 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.862 1.341 -6.091 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.700 -0.648 -8.096 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.030 -1.094 -7.046 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.116 0.778 -9.883 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.737 1.376 -10.252 1.00 0.00 H new ATOM 108 N VAL A 76 -1.899 2.911 -5.315 1.00 0.00 N ATOM 109 CA VAL A 76 -1.695 4.121 -4.477 1.00 0.00 C ATOM 110 C VAL A 76 -1.092 5.227 -5.348 1.00 0.00 C ATOM 111 O VAL A 76 -1.655 6.296 -5.490 1.00 0.00 O ATOM 112 CB VAL A 76 -0.748 3.789 -3.323 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.667 4.980 -2.369 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.277 2.565 -2.565 1.00 0.00 C ATOM 0 H VAL A 76 -1.293 2.121 -5.095 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.647 4.457 -4.066 1.00 0.00 H new ATOM 0 HB VAL A 76 0.244 3.573 -3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.008 4.742 -1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.292 5.851 -2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.659 5.197 -1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.603 2.327 -1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.269 2.783 -2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.335 1.714 -3.244 1.00 0.00 H new ATOM 124 N ASN A 77 0.040 4.972 -5.951 1.00 0.00 N ATOM 125 CA ASN A 77 0.659 6.004 -6.826 1.00 0.00 C ATOM 126 C ASN A 77 -0.388 6.479 -7.835 1.00 0.00 C ATOM 127 O ASN A 77 -0.552 7.657 -8.069 1.00 0.00 O ATOM 128 CB ASN A 77 1.862 5.405 -7.556 1.00 0.00 C ATOM 129 CG ASN A 77 2.666 6.527 -8.209 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.440 6.829 -9.454 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.507 7.136 -7.578 1.00 0.00 N flip ATOM 0 H ASN A 77 0.559 4.097 -5.874 1.00 0.00 H new ATOM 0 HA ASN A 77 1.001 6.848 -6.228 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.489 4.853 -6.856 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.527 4.695 -8.312 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.683 6.898 -6.602 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.037 7.885 -8.024 1.00 0.00 H new ATOM 138 N LEU A 78 -1.120 5.570 -8.416 1.00 0.00 N ATOM 139 CA LEU A 78 -2.175 5.981 -9.388 1.00 0.00 C ATOM 140 C LEU A 78 -3.140 6.943 -8.682 1.00 0.00 C ATOM 141 O LEU A 78 -3.735 7.809 -9.294 1.00 0.00 O ATOM 142 CB LEU A 78 -2.937 4.723 -9.861 1.00 0.00 C ATOM 143 CG LEU A 78 -2.360 4.185 -11.186 1.00 0.00 C ATOM 144 CD1 LEU A 78 -0.817 4.170 -11.155 1.00 0.00 C ATOM 145 CD2 LEU A 78 -2.894 2.760 -11.413 1.00 0.00 C ATOM 0 H LEU A 78 -1.036 4.565 -8.262 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.730 6.477 -10.251 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.878 3.950 -9.095 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.992 4.962 -9.992 1.00 0.00 H new ATOM 0 HG LEU A 78 -2.670 4.839 -12.001 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.438 3.786 -12.102 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -0.446 5.183 -11.000 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.476 3.530 -10.341 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.494 2.366 -12.347 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.584 2.120 -10.587 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -3.982 2.783 -11.466 1.00 0.00 H new ATOM 157 N LEU A 79 -3.310 6.781 -7.401 1.00 0.00 N ATOM 158 CA LEU A 79 -4.249 7.656 -6.649 1.00 0.00 C ATOM 159 C LEU A 79 -3.655 9.065 -6.466 1.00 0.00 C ATOM 160 O LEU A 79 -4.379 10.036 -6.363 1.00 0.00 O ATOM 161 CB LEU A 79 -4.520 7.009 -5.271 1.00 0.00 C ATOM 162 CG LEU A 79 -5.969 7.263 -4.805 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.260 8.768 -4.802 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.975 6.533 -5.724 1.00 0.00 C ATOM 0 H LEU A 79 -2.835 6.075 -6.839 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.180 7.757 -7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.338 5.936 -5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.824 7.411 -4.535 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.080 6.873 -3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.285 8.940 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.571 9.270 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.132 9.165 -5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.990 6.726 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.865 6.897 -6.746 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.780 5.461 -5.698 1.00 0.00 H new ATOM 176 N ILE A 80 -2.353 9.194 -6.405 1.00 0.00 N ATOM 177 CA ILE A 80 -1.755 10.549 -6.198 1.00 0.00 C ATOM 178 C ILE A 80 -1.721 11.323 -7.515 1.00 0.00 C ATOM 179 O ILE A 80 -1.745 12.535 -7.526 1.00 0.00 O ATOM 180 CB ILE A 80 -0.340 10.414 -5.592 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.739 10.216 -6.695 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.336 9.212 -4.648 1.00 0.00 C ATOM 183 CD1 ILE A 80 1.325 11.571 -7.129 1.00 0.00 C ATOM 0 H ILE A 80 -1.684 8.428 -6.489 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.374 11.110 -5.498 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.096 11.331 -5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 80 1.535 9.572 -6.321 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.299 9.712 -7.555 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.655 9.098 -4.208 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -1.068 9.369 -3.856 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -0.592 8.311 -5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 80 2.078 11.411 -7.901 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.529 12.202 -7.524 1.00 0.00 H new ATOM 0 HD13 ILE A 80 1.784 12.061 -6.270 1.00 0.00 H new ATOM 195 N GLN A 81 -1.659 10.638 -8.623 1.00 0.00 N ATOM 196 CA GLN A 81 -1.628 11.352 -9.935 1.00 0.00 C ATOM 197 C GLN A 81 -3.052 11.437 -10.485 1.00 0.00 C ATOM 198 O GLN A 81 -3.319 12.134 -11.444 1.00 0.00 O ATOM 199 CB GLN A 81 -0.739 10.580 -10.915 1.00 0.00 C ATOM 200 CG GLN A 81 -1.371 9.212 -11.241 1.00 0.00 C ATOM 201 CD GLN A 81 -0.271 8.189 -11.530 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.030 7.904 -12.672 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.343 7.624 -10.529 1.00 0.00 N ATOM 0 H GLN A 81 -1.628 9.620 -8.679 1.00 0.00 H new ATOM 0 HA GLN A 81 -1.225 12.356 -9.803 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.609 11.156 -11.831 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.252 10.438 -10.484 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -1.983 8.875 -10.404 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -2.032 9.303 -12.103 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.087 7.866 -9.572 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.079 6.940 -10.703 1.00 0.00 H new ATOM 212 N GLN A 82 -3.971 10.724 -9.885 1.00 0.00 N ATOM 213 CA GLN A 82 -5.387 10.754 -10.372 1.00 0.00 C ATOM 214 C GLN A 82 -6.203 11.769 -9.573 1.00 0.00 C ATOM 215 O GLN A 82 -6.690 12.750 -10.101 1.00 0.00 O ATOM 216 CB GLN A 82 -6.017 9.371 -10.181 1.00 0.00 C ATOM 217 CG GLN A 82 -5.514 8.421 -11.265 1.00 0.00 C ATOM 218 CD GLN A 82 -5.785 6.972 -10.853 1.00 0.00 C ATOM 219 OE1 GLN A 82 -6.453 6.729 -9.756 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -5.385 6.051 -11.536 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.804 10.122 -9.079 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.387 11.034 -11.425 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.765 8.979 -9.195 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.103 9.447 -10.226 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.011 8.638 -12.211 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -4.446 8.570 -11.424 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -4.864 6.240 -12.392 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -5.570 5.089 -11.254 1.00 0.00 H new