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= -2.45 F(o=-13!,f=-6.8) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -4.31! C(o=-12!,f=-6.8!) USER MOD Single : A 75 GLN : amide:sc= -1.96! C(o=-2!,f=-3.3!) USER MOD Single : A 82 GLN :FLIP amide:sc= -4.42! C(o=-16!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 0.898 -2.563 -4.193 1.00 0.00 N ATOM 62 CA VAL A 72 0.039 -1.465 -3.695 1.00 0.00 C ATOM 63 C VAL A 72 0.549 -0.127 -4.228 1.00 0.00 C ATOM 64 O VAL A 72 -0.212 0.686 -4.712 1.00 0.00 O ATOM 65 CB VAL A 72 0.081 -1.488 -2.171 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.411 -2.854 -1.679 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.517 -1.257 -1.687 1.00 0.00 C ATOM 0 HA VAL A 72 -0.988 -1.595 -4.038 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.559 -0.699 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.384 -2.880 -0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.433 -3.017 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.234 -3.638 -2.076 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.541 -1.274 -0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.163 -2.043 -2.077 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.869 -0.289 -2.042 1.00 0.00 H new ATOM 77 N GLY A 73 1.832 0.108 -4.162 1.00 0.00 N ATOM 78 CA GLY A 73 2.375 1.396 -4.683 1.00 0.00 C ATOM 79 C GLY A 73 1.831 1.638 -6.092 1.00 0.00 C ATOM 80 O GLY A 73 1.937 2.720 -6.633 1.00 0.00 O ATOM 0 H GLY A 73 2.524 -0.532 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.091 2.217 -4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.464 1.364 -4.701 1.00 0.00 H new ATOM 84 N GLY A 74 1.243 0.636 -6.688 1.00 0.00 N ATOM 85 CA GLY A 74 0.684 0.805 -8.057 1.00 0.00 C ATOM 86 C GLY A 74 -0.690 1.473 -7.960 1.00 0.00 C ATOM 87 O GLY A 74 -1.018 2.351 -8.733 1.00 0.00 O ATOM 0 H GLY A 74 1.126 -0.293 -6.284 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.355 1.412 -8.664 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.597 -0.163 -8.549 1.00 0.00 H new ATOM 91 N GLN A 75 -1.495 1.069 -7.012 1.00 0.00 N ATOM 92 CA GLN A 75 -2.838 1.687 -6.865 1.00 0.00 C ATOM 93 C GLN A 75 -2.699 2.987 -6.079 1.00 0.00 C ATOM 94 O GLN A 75 -3.301 3.989 -6.406 1.00 0.00 O ATOM 95 CB GLN A 75 -3.768 0.729 -6.114 1.00 0.00 C ATOM 96 CG GLN A 75 -4.220 -0.393 -7.053 1.00 0.00 C ATOM 97 CD GLN A 75 -3.014 -1.250 -7.440 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.340 -0.969 -8.411 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.712 -2.292 -6.714 1.00 0.00 N ATOM 0 H GLN A 75 -1.277 0.338 -6.335 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.259 1.892 -7.849 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.252 0.308 -5.251 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.635 1.271 -5.735 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.975 -1.009 -6.564 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.681 0.029 -7.946 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.278 -2.527 -5.899 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.910 -2.871 -6.962 1.00 0.00 H new ATOM 108 N VAL A 76 -1.898 2.978 -5.050 1.00 0.00 N ATOM 109 CA VAL A 76 -1.704 4.214 -4.243 1.00 0.00 C ATOM 110 C VAL A 76 -1.088 5.290 -5.136 1.00 0.00 C ATOM 111 O VAL A 76 -1.627 6.371 -5.292 1.00 0.00 O ATOM 112 CB VAL A 76 -0.768 3.913 -3.071 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.746 5.104 -2.112 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.265 2.671 -2.326 1.00 0.00 C ATOM 0 H VAL A 76 -1.368 2.166 -4.733 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.660 4.563 -3.853 1.00 0.00 H new ATOM 0 HB VAL A 76 0.238 3.734 -3.450 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.079 4.887 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.392 5.990 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.752 5.285 -1.734 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.598 2.456 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.272 2.851 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.279 1.820 -3.007 1.00 0.00 H new ATOM 124 N ASN A 77 0.031 4.998 -5.742 1.00 0.00 N ATOM 125 CA ASN A 77 0.662 6.000 -6.637 1.00 0.00 C ATOM 126 C ASN A 77 -0.354 6.392 -7.704 1.00 0.00 C ATOM 127 O ASN A 77 -0.662 7.548 -7.889 1.00 0.00 O ATOM 128 CB ASN A 77 1.905 5.400 -7.299 1.00 0.00 C ATOM 129 CG ASN A 77 2.652 6.493 -8.064 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.165 7.703 -8.088 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.689 6.243 -8.645 1.00 0.00 N flip ATOM 0 H ASN A 77 0.531 4.113 -5.655 1.00 0.00 H new ATOM 0 HA ASN A 77 0.965 6.877 -6.064 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.556 4.960 -6.544 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.617 4.598 -7.978 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.069 5.297 -8.626 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.180 6.979 -9.152 1.00 0.00 H new ATOM 138 N LEU A 78 -0.897 5.430 -8.396 1.00 0.00 N ATOM 139 CA LEU A 78 -1.916 5.744 -9.441 1.00 0.00 C ATOM 140 C LEU A 78 -2.942 6.712 -8.847 1.00 0.00 C ATOM 141 O LEU A 78 -3.451 7.594 -9.517 1.00 0.00 O ATOM 142 CB LEU A 78 -2.609 4.444 -9.870 1.00 0.00 C ATOM 143 CG LEU A 78 -3.798 4.745 -10.794 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.338 5.608 -11.977 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.371 3.422 -11.317 1.00 0.00 C ATOM 0 H LEU A 78 -0.681 4.439 -8.285 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.443 6.201 -10.310 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.897 3.798 -10.384 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.954 3.902 -8.990 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.563 5.287 -10.237 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.188 5.817 -12.627 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.927 6.546 -11.605 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.572 5.075 -12.540 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.216 3.626 -11.974 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.601 2.886 -11.872 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.704 2.812 -10.477 1.00 0.00 H new ATOM 157 N LEU A 79 -3.242 6.547 -7.587 1.00 0.00 N ATOM 158 CA LEU A 79 -4.229 7.436 -6.922 1.00 0.00 C ATOM 159 C LEU A 79 -3.701 8.880 -6.907 1.00 0.00 C ATOM 160 O LEU A 79 -4.450 9.818 -7.090 1.00 0.00 O ATOM 161 CB LEU A 79 -4.470 6.931 -5.474 1.00 0.00 C ATOM 162 CG LEU A 79 -5.978 6.825 -5.173 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.545 5.541 -5.792 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.196 6.789 -3.657 1.00 0.00 C ATOM 0 H LEU A 79 -2.840 5.827 -6.987 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.172 7.419 -7.469 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.999 5.957 -5.341 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.000 7.612 -4.764 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.487 7.689 -5.600 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.611 5.473 -5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.395 5.560 -6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.033 4.677 -5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.262 6.714 -3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.680 5.926 -3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.800 7.701 -3.211 1.00 0.00 H new ATOM 176 N ILE A 80 -2.429 9.075 -6.692 1.00 0.00 N ATOM 177 CA ILE A 80 -1.893 10.467 -6.663 1.00 0.00 C ATOM 178 C ILE A 80 -1.765 10.999 -8.099 1.00 0.00 C ATOM 179 O ILE A 80 -1.735 12.186 -8.335 1.00 0.00 O ATOM 180 CB ILE A 80 -0.518 10.463 -5.937 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.327 11.767 -5.138 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.651 10.297 -6.928 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.477 12.988 -6.054 1.00 0.00 C ATOM 0 H ILE A 80 -1.742 8.338 -6.536 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.572 11.125 -6.120 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.516 9.611 -5.257 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.060 11.817 -4.333 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.659 11.774 -4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.594 10.299 -6.382 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.543 9.353 -7.463 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.643 11.121 -7.641 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.339 13.899 -5.472 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.273 12.945 -6.844 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.472 12.989 -6.499 1.00 0.00 H new ATOM 195 N GLN A 81 -1.669 10.127 -9.056 1.00 0.00 N ATOM 196 CA GLN A 81 -1.506 10.586 -10.462 1.00 0.00 C ATOM 197 C GLN A 81 -2.821 11.140 -11.030 1.00 0.00 C ATOM 198 O GLN A 81 -2.834 12.201 -11.621 1.00 0.00 O ATOM 199 CB GLN A 81 -1.016 9.408 -11.320 1.00 0.00 C ATOM 200 CG GLN A 81 0.508 9.204 -11.121 1.00 0.00 C ATOM 201 CD GLN A 81 0.851 7.712 -11.147 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.797 7.030 -10.037 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 1.171 7.164 -12.184 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.696 9.115 -8.928 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.774 11.394 -10.481 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.552 8.500 -11.045 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.231 9.599 -12.371 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.057 9.724 -11.906 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.819 9.639 -10.172 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.213 7.699 -13.052 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.398 6.169 -12.186 1.00 0.00 H new ATOM 212 N GLN A 82 -3.926 10.448 -10.888 1.00 0.00 N ATOM 213 CA GLN A 82 -5.199 10.985 -11.457 1.00 0.00 C ATOM 214 C GLN A 82 -5.838 11.952 -10.449 1.00 0.00 C ATOM 215 O GLN A 82 -6.672 12.764 -10.797 1.00 0.00 O ATOM 216 CB GLN A 82 -6.132 9.799 -11.812 1.00 0.00 C ATOM 217 CG GLN A 82 -7.235 9.588 -10.765 1.00 0.00 C ATOM 218 CD GLN A 82 -6.611 9.415 -9.387 1.00 0.00 C ATOM 219 OE1 GLN A 82 -5.379 9.015 -9.301 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -7.251 9.640 -8.381 1.00 0.00 N flip ATOM 0 H GLN A 82 -4.001 9.550 -10.411 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.011 11.546 -12.373 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.588 9.978 -12.785 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.540 8.888 -11.900 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.915 10.440 -10.762 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.827 8.709 -11.019 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.219 9.954 -8.452 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -6.821 9.515 -7.464 1.00 0.00 H new