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= -6.14! K(o=-18!,f=-7.4) USER MOD Set 1.2: A 81 GLN : amide:sc= -12! C(o=-18!,f=-7.4!) USER MOD Single : A 75 GLN : amide:sc= -2.74! C(o=-2.7!,f=-1.6!) USER MOD Single : A 82 GLN : amide:sc= -6.26! C(o=-6.3!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 0.453 -2.187 -3.225 1.00 0.00 N ATOM 62 CA VAL A 72 0.060 -0.851 -2.725 1.00 0.00 C ATOM 63 C VAL A 72 0.624 0.249 -3.633 1.00 0.00 C ATOM 64 O VAL A 72 -0.109 1.059 -4.161 1.00 0.00 O ATOM 65 CB VAL A 72 0.582 -0.704 -1.295 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.041 -1.805 -0.432 1.00 0.00 C ATOM 67 CG2 VAL A 72 2.113 -0.843 -1.264 1.00 0.00 C ATOM 0 HA VAL A 72 -1.025 -0.751 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 72 0.313 0.281 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.322 -1.714 0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.126 -1.705 -0.443 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.238 -2.781 -0.830 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.467 -0.736 -0.239 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.397 -1.824 -1.645 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.561 -0.068 -1.886 1.00 0.00 H new ATOM 77 N GLY A 73 1.910 0.289 -3.832 1.00 0.00 N ATOM 78 CA GLY A 73 2.482 1.347 -4.712 1.00 0.00 C ATOM 79 C GLY A 73 1.771 1.320 -6.064 1.00 0.00 C ATOM 80 O GLY A 73 1.861 2.248 -6.840 1.00 0.00 O ATOM 0 H GLY A 73 2.587 -0.359 -3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.365 2.326 -4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.551 1.184 -4.847 1.00 0.00 H new ATOM 84 N GLY A 74 1.065 0.264 -6.353 1.00 0.00 N ATOM 85 CA GLY A 74 0.353 0.182 -7.657 1.00 0.00 C ATOM 86 C GLY A 74 -0.854 1.123 -7.654 1.00 0.00 C ATOM 87 O GLY A 74 -0.956 2.022 -8.471 1.00 0.00 O ATOM 0 H GLY A 74 0.950 -0.545 -5.743 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.031 0.449 -8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.026 -0.842 -7.838 1.00 0.00 H new ATOM 91 N GLN A 75 -1.772 0.931 -6.743 1.00 0.00 N ATOM 92 CA GLN A 75 -2.966 1.813 -6.699 1.00 0.00 C ATOM 93 C GLN A 75 -2.600 3.112 -5.992 1.00 0.00 C ATOM 94 O GLN A 75 -2.979 4.182 -6.409 1.00 0.00 O ATOM 95 CB GLN A 75 -4.097 1.106 -5.943 1.00 0.00 C ATOM 96 CG GLN A 75 -4.789 0.103 -6.870 1.00 0.00 C ATOM 97 CD GLN A 75 -3.780 -0.953 -7.327 1.00 0.00 C ATOM 98 OE1 GLN A 75 -3.632 -1.982 -6.696 1.00 0.00 O ATOM 99 NE2 GLN A 75 -3.076 -0.743 -8.406 1.00 0.00 N ATOM 0 H GLN A 75 -1.743 0.202 -6.030 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.301 2.034 -7.712 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.697 0.592 -5.069 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.818 1.838 -5.580 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.620 -0.374 -6.351 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.207 0.619 -7.734 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.200 0.120 -8.936 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.402 -1.442 -8.719 1.00 0.00 H new ATOM 108 N VAL A 76 -1.858 3.028 -4.930 1.00 0.00 N ATOM 109 CA VAL A 76 -1.467 4.263 -4.207 1.00 0.00 C ATOM 110 C VAL A 76 -0.814 5.222 -5.197 1.00 0.00 C ATOM 111 O VAL A 76 -1.148 6.389 -5.258 1.00 0.00 O ATOM 112 CB VAL A 76 -0.485 3.906 -3.093 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.140 5.163 -2.290 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.127 2.865 -2.166 1.00 0.00 C ATOM 0 H VAL A 76 -1.505 2.158 -4.531 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.343 4.738 -3.765 1.00 0.00 H new ATOM 0 HB VAL A 76 0.426 3.496 -3.528 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.561 4.906 -1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.314 5.903 -2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.049 5.576 -1.853 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.429 2.608 -1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.038 3.277 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.371 1.970 -2.738 1.00 0.00 H new ATOM 124 N ASN A 77 0.103 4.738 -5.990 1.00 0.00 N ATOM 125 CA ASN A 77 0.751 5.626 -6.984 1.00 0.00 C ATOM 126 C ASN A 77 -0.311 6.120 -7.966 1.00 0.00 C ATOM 127 O ASN A 77 -0.530 7.302 -8.121 1.00 0.00 O ATOM 128 CB ASN A 77 1.831 4.853 -7.743 1.00 0.00 C ATOM 129 CG ASN A 77 2.514 5.785 -8.744 1.00 0.00 C ATOM 130 OD1 ASN A 77 3.566 6.325 -8.470 1.00 0.00 O ATOM 131 ND2 ASN A 77 1.955 5.994 -9.903 1.00 0.00 N ATOM 0 H ASN A 77 0.427 3.771 -5.990 1.00 0.00 H new ATOM 0 HA ASN A 77 1.213 6.473 -6.477 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.565 4.451 -7.044 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.388 4.004 -8.264 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.402 6.612 -10.581 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.071 5.540 -10.132 1.00 0.00 H new ATOM 138 N LEU A 78 -0.982 5.221 -8.625 1.00 0.00 N ATOM 139 CA LEU A 78 -2.033 5.644 -9.596 1.00 0.00 C ATOM 140 C LEU A 78 -3.001 6.624 -8.925 1.00 0.00 C ATOM 141 O LEU A 78 -3.570 7.487 -9.568 1.00 0.00 O ATOM 142 CB LEU A 78 -2.795 4.399 -10.071 1.00 0.00 C ATOM 143 CG LEU A 78 -3.990 4.794 -10.950 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.519 5.674 -12.116 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.644 3.521 -11.497 1.00 0.00 C ATOM 0 H LEU A 78 -0.851 4.213 -8.536 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.570 6.141 -10.448 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.124 3.749 -10.632 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.144 3.830 -9.209 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.710 5.357 -10.355 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.374 5.949 -12.733 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.050 6.576 -11.724 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.798 5.123 -12.720 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.495 3.789 -12.123 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.918 2.965 -12.090 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.985 2.902 -10.667 1.00 0.00 H new ATOM 157 N LEU A 79 -3.210 6.493 -7.644 1.00 0.00 N ATOM 158 CA LEU A 79 -4.156 7.404 -6.946 1.00 0.00 C ATOM 159 C LEU A 79 -3.508 8.778 -6.727 1.00 0.00 C ATOM 160 O LEU A 79 -4.184 9.781 -6.681 1.00 0.00 O ATOM 161 CB LEU A 79 -4.561 6.777 -5.586 1.00 0.00 C ATOM 162 CG LEU A 79 -5.913 6.026 -5.677 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.057 6.990 -6.063 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.821 4.875 -6.697 1.00 0.00 C ATOM 0 H LEU A 79 -2.765 5.793 -7.051 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.046 7.540 -7.560 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.784 6.087 -5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.631 7.560 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.134 5.609 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.995 6.437 -6.120 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.143 7.773 -5.310 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.842 7.440 -7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.779 4.357 -6.749 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.572 5.278 -7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.046 4.174 -6.386 1.00 0.00 H new ATOM 176 N ILE A 80 -2.213 8.847 -6.571 1.00 0.00 N ATOM 177 CA ILE A 80 -1.577 10.175 -6.334 1.00 0.00 C ATOM 178 C ILE A 80 -1.466 10.953 -7.661 1.00 0.00 C ATOM 179 O ILE A 80 -1.483 12.163 -7.672 1.00 0.00 O ATOM 180 CB ILE A 80 -0.193 9.967 -5.655 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.111 11.118 -4.678 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.933 9.876 -6.687 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.002 12.469 -5.388 1.00 0.00 C ATOM 0 H ILE A 80 -1.575 8.052 -6.597 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.193 10.773 -5.663 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.243 9.025 -5.109 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.585 11.084 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 80 1.113 10.997 -4.266 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.885 9.731 -6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.748 9.034 -7.354 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.970 10.798 -7.267 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.220 13.270 -4.682 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.716 12.506 -6.211 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.008 12.595 -5.778 1.00 0.00 H new ATOM 195 N GLN A 81 -1.362 10.286 -8.784 1.00 0.00 N ATOM 196 CA GLN A 81 -1.255 11.034 -10.077 1.00 0.00 C ATOM 197 C GLN A 81 -2.653 11.377 -10.614 1.00 0.00 C ATOM 198 O GLN A 81 -2.851 12.419 -11.209 1.00 0.00 O ATOM 199 CB GLN A 81 -0.513 10.171 -11.121 1.00 0.00 C ATOM 200 CG GLN A 81 1.013 10.325 -10.984 1.00 0.00 C ATOM 201 CD GLN A 81 1.524 9.470 -9.827 1.00 0.00 C ATOM 202 OE1 GLN A 81 2.376 9.895 -9.073 1.00 0.00 O ATOM 203 NE2 GLN A 81 1.039 8.272 -9.653 1.00 0.00 N ATOM 0 H GLN A 81 -1.347 9.269 -8.863 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.702 11.956 -9.898 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.789 9.124 -10.994 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.822 10.463 -12.125 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.501 10.025 -11.911 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.267 11.371 -10.813 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.323 7.915 -10.286 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.375 7.692 -8.884 1.00 0.00 H new ATOM 212 N GLN A 82 -3.618 10.506 -10.452 1.00 0.00 N ATOM 213 CA GLN A 82 -4.983 10.795 -11.005 1.00 0.00 C ATOM 214 C GLN A 82 -5.872 11.515 -9.979 1.00 0.00 C ATOM 215 O GLN A 82 -6.622 12.404 -10.331 1.00 0.00 O ATOM 216 CB GLN A 82 -5.640 9.473 -11.448 1.00 0.00 C ATOM 217 CG GLN A 82 -6.182 8.695 -10.234 1.00 0.00 C ATOM 218 CD GLN A 82 -7.607 9.155 -9.890 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.263 8.557 -9.059 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.117 10.195 -10.492 1.00 0.00 N ATOM 0 H GLN A 82 -3.524 9.614 -9.966 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.874 11.460 -11.861 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.453 9.681 -12.144 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -4.912 8.861 -11.982 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.181 7.627 -10.450 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.528 8.847 -9.376 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.570 10.699 -11.190 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.062 10.503 -10.265 1.00 0.00 H new