USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=0 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 : amide:sc= -2.86 K(o=-6.9,f=-2.3) USER MOD Set 1.2: A 81 GLN : amide:sc= -4.06! K(o=-6.9!,f=-2.3) USER MOD Single : A 75 GLN : amide:sc= -0.857 K(o=-0.86,f=-0.2) USER MOD Single : A 82 GLN : amide:sc= -2.52! C(o=-2.5!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 0.287 -2.929 -3.964 1.00 0.00 N ATOM 62 CA VAL A 72 -0.584 -1.783 -3.636 1.00 0.00 C ATOM 63 C VAL A 72 0.194 -0.475 -3.784 1.00 0.00 C ATOM 64 O VAL A 72 -0.314 0.497 -4.305 1.00 0.00 O ATOM 65 CB VAL A 72 -1.056 -1.959 -2.201 1.00 0.00 C ATOM 66 CG1 VAL A 72 -1.758 -3.312 -2.073 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.151 -1.925 -1.258 1.00 0.00 C ATOM 0 HA VAL A 72 -1.438 -1.743 -4.312 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.744 -1.155 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -2.101 -3.449 -1.047 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -2.613 -3.344 -2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -1.061 -4.109 -2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -0.187 -2.051 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 72 0.837 -2.732 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.663 -0.968 -1.357 1.00 0.00 H new ATOM 77 N GLY A 73 1.422 -0.444 -3.335 1.00 0.00 N ATOM 78 CA GLY A 73 2.239 0.803 -3.448 1.00 0.00 C ATOM 79 C GLY A 73 2.055 1.426 -4.834 1.00 0.00 C ATOM 80 O GLY A 73 2.187 2.621 -5.011 1.00 0.00 O ATOM 0 H GLY A 73 1.897 -1.231 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.940 1.514 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.291 0.575 -3.280 1.00 0.00 H new ATOM 84 N GLY A 74 1.744 0.626 -5.817 1.00 0.00 N ATOM 85 CA GLY A 74 1.545 1.177 -7.187 1.00 0.00 C ATOM 86 C GLY A 74 0.160 1.805 -7.287 1.00 0.00 C ATOM 87 O GLY A 74 -0.024 2.824 -7.923 1.00 0.00 O ATOM 0 H GLY A 74 1.619 -0.383 -5.731 1.00 0.00 H new ATOM 0 HA2 GLY A 74 2.310 1.922 -7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.651 0.385 -7.928 1.00 0.00 H new ATOM 91 N GLN A 75 -0.818 1.223 -6.651 1.00 0.00 N ATOM 92 CA GLN A 75 -2.175 1.815 -6.705 1.00 0.00 C ATOM 93 C GLN A 75 -2.116 3.155 -5.983 1.00 0.00 C ATOM 94 O GLN A 75 -2.897 4.050 -6.232 1.00 0.00 O ATOM 95 CB GLN A 75 -3.176 0.872 -6.021 1.00 0.00 C ATOM 96 CG GLN A 75 -3.639 -0.212 -7.020 1.00 0.00 C ATOM 97 CD GLN A 75 -4.010 -1.493 -6.266 1.00 0.00 C ATOM 98 OE1 GLN A 75 -5.158 -1.707 -5.933 1.00 0.00 O ATOM 99 NE2 GLN A 75 -3.073 -2.356 -5.984 1.00 0.00 N ATOM 0 H GLN A 75 -0.734 0.368 -6.101 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.501 1.959 -7.735 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.714 0.405 -5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.035 1.438 -5.660 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.497 0.147 -7.588 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.846 -0.419 -7.738 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.110 -2.173 -6.265 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.304 -3.214 -5.482 1.00 0.00 H new ATOM 108 N VAL A 76 -1.161 3.303 -5.107 1.00 0.00 N ATOM 109 CA VAL A 76 -1.005 4.586 -4.383 1.00 0.00 C ATOM 110 C VAL A 76 -0.428 5.601 -5.364 1.00 0.00 C ATOM 111 O VAL A 76 -0.917 6.708 -5.492 1.00 0.00 O ATOM 112 CB VAL A 76 -0.052 4.397 -3.203 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.016 5.674 -2.362 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.543 3.233 -2.340 1.00 0.00 C ATOM 0 H VAL A 76 -0.480 2.583 -4.863 1.00 0.00 H new ATOM 0 HA VAL A 76 -1.964 4.933 -3.998 1.00 0.00 H new ATOM 0 HB VAL A 76 0.950 4.182 -3.575 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.664 5.537 -1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.330 6.505 -2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.016 5.891 -1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.134 3.094 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.544 3.452 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.569 2.322 -2.938 1.00 0.00 H new ATOM 124 N ASN A 77 0.596 5.220 -6.085 1.00 0.00 N ATOM 125 CA ASN A 77 1.184 6.151 -7.079 1.00 0.00 C ATOM 126 C ASN A 77 0.075 6.588 -8.038 1.00 0.00 C ATOM 127 O ASN A 77 -0.125 7.757 -8.303 1.00 0.00 O ATOM 128 CB ASN A 77 2.282 5.431 -7.864 1.00 0.00 C ATOM 129 CG ASN A 77 2.860 6.378 -8.915 1.00 0.00 C ATOM 130 OD1 ASN A 77 3.338 5.944 -9.944 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.838 7.664 -8.697 1.00 0.00 N ATOM 0 H ASN A 77 1.045 4.306 -6.024 1.00 0.00 H new ATOM 0 HA ASN A 77 1.614 7.018 -6.578 1.00 0.00 H new ATOM 0 HB2 ASN A 77 3.069 5.097 -7.187 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.876 4.541 -8.345 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.222 8.306 -9.391 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.437 8.028 -7.833 1.00 0.00 H new ATOM 138 N LEU A 78 -0.653 5.640 -8.552 1.00 0.00 N ATOM 139 CA LEU A 78 -1.760 5.957 -9.497 1.00 0.00 C ATOM 140 C LEU A 78 -2.791 6.862 -8.815 1.00 0.00 C ATOM 141 O LEU A 78 -3.383 7.719 -9.437 1.00 0.00 O ATOM 142 CB LEU A 78 -2.422 4.638 -9.920 1.00 0.00 C ATOM 143 CG LEU A 78 -3.694 4.898 -10.739 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.370 5.796 -11.939 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.245 3.556 -11.238 1.00 0.00 C ATOM 0 H LEU A 78 -0.528 4.647 -8.356 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.368 6.479 -10.370 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.720 4.048 -10.509 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.669 4.051 -9.035 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.435 5.397 -10.114 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.278 5.976 -12.515 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.971 6.747 -11.585 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.630 5.305 -12.572 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.149 3.728 -11.822 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.498 3.066 -11.862 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.479 2.919 -10.385 1.00 0.00 H new ATOM 157 N LEU A 79 -3.033 6.659 -7.554 1.00 0.00 N ATOM 158 CA LEU A 79 -4.055 7.481 -6.849 1.00 0.00 C ATOM 159 C LEU A 79 -3.593 8.943 -6.691 1.00 0.00 C ATOM 160 O LEU A 79 -4.413 9.828 -6.552 1.00 0.00 O ATOM 161 CB LEU A 79 -4.332 6.847 -5.460 1.00 0.00 C ATOM 162 CG LEU A 79 -5.711 6.166 -5.432 1.00 0.00 C ATOM 163 CD1 LEU A 79 -5.702 4.929 -6.339 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.035 5.746 -3.996 1.00 0.00 C ATOM 0 H LEU A 79 -2.567 5.958 -6.978 1.00 0.00 H new ATOM 0 HA LEU A 79 -4.969 7.495 -7.442 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.557 6.117 -5.228 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.286 7.616 -4.689 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.467 6.864 -5.792 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -6.682 4.452 -6.314 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.470 5.229 -7.361 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.947 4.226 -5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.012 5.263 -3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.276 5.049 -3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.049 6.627 -3.354 1.00 0.00 H new ATOM 176 N ILE A 80 -2.309 9.221 -6.691 1.00 0.00 N ATOM 177 CA ILE A 80 -1.871 10.643 -6.512 1.00 0.00 C ATOM 178 C ILE A 80 -1.763 11.351 -7.866 1.00 0.00 C ATOM 179 O ILE A 80 -1.892 12.553 -7.948 1.00 0.00 O ATOM 180 CB ILE A 80 -0.523 10.694 -5.771 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.063 12.140 -5.792 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.447 9.695 -6.399 1.00 0.00 C ATOM 183 CD1 ILE A 80 1.099 12.327 -6.917 1.00 0.00 C ATOM 0 H ILE A 80 -1.559 8.539 -6.805 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.620 11.162 -5.914 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.678 10.418 -4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.747 12.858 -5.922 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.529 12.356 -4.831 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.401 9.733 -5.872 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.032 8.690 -6.326 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.601 9.948 -7.448 1.00 0.00 H new ATOM 0 HD11 ILE A 80 1.481 13.348 -6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.923 11.628 -6.773 1.00 0.00 H new ATOM 0 HD13 ILE A 80 0.627 12.137 -7.881 1.00 0.00 H new ATOM 195 N GLN A 81 -1.527 10.638 -8.934 1.00 0.00 N ATOM 196 CA GLN A 81 -1.419 11.325 -10.258 1.00 0.00 C ATOM 197 C GLN A 81 -2.809 11.476 -10.883 1.00 0.00 C ATOM 198 O GLN A 81 -3.027 12.328 -11.721 1.00 0.00 O ATOM 199 CB GLN A 81 -0.508 10.521 -11.191 1.00 0.00 C ATOM 200 CG GLN A 81 -1.054 9.094 -11.374 1.00 0.00 C ATOM 201 CD GLN A 81 0.102 8.132 -11.659 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.391 7.824 -12.799 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.778 7.645 -10.656 1.00 0.00 N ATOM 0 H GLN A 81 -1.406 9.625 -8.951 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.988 12.315 -10.111 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.438 11.018 -12.159 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.501 10.481 -10.780 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -1.588 8.781 -10.477 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -1.770 9.071 -12.195 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.533 7.906 -9.701 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.552 7.003 -10.826 1.00 0.00 H new ATOM 212 N GLN A 82 -3.760 10.667 -10.480 1.00 0.00 N ATOM 213 CA GLN A 82 -5.137 10.776 -11.049 1.00 0.00 C ATOM 214 C GLN A 82 -5.992 11.653 -10.117 1.00 0.00 C ATOM 215 O GLN A 82 -6.772 12.468 -10.568 1.00 0.00 O ATOM 216 CB GLN A 82 -5.717 9.342 -11.196 1.00 0.00 C ATOM 217 CG GLN A 82 -7.198 9.269 -10.802 1.00 0.00 C ATOM 218 CD GLN A 82 -8.005 10.287 -11.612 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.667 10.587 -12.741 1.00 0.00 O ATOM 220 NE2 GLN A 82 -9.064 10.833 -11.082 1.00 0.00 N ATOM 0 H GLN A 82 -3.640 9.935 -9.780 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.129 11.246 -12.033 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.601 9.010 -12.228 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.144 8.655 -10.574 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.581 8.264 -10.980 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.310 9.469 -9.736 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.348 10.582 -10.135 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.609 11.511 -11.614 1.00 0.00 H new