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 Single : A 75 GLN : amide:sc= -0.916 K(o=-0.92,f=-5.6!) USER MOD Single : A 77 ASN :FLIP amide:sc= -3.26! C(o=-5.4!,f=-3.3!) USER MOD Single : A 81 GLN :FLIP amide:sc= -6.39! C(o=-9.6!,f=-6.4!) USER MOD Single : A 82 GLN :FLIP amide:sc= -0.21 F(o=-2.2!,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.345 -2.778 -3.741 1.00 0.00 N ATOM 62 CA VAL A 72 0.179 -1.879 -3.641 1.00 0.00 C ATOM 63 C VAL A 72 0.653 -0.427 -3.733 1.00 0.00 C ATOM 64 O VAL A 72 -0.066 0.449 -4.189 1.00 0.00 O ATOM 65 CB VAL A 72 -0.490 -2.144 -2.302 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.836 -3.634 -2.209 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.474 -1.776 -1.173 1.00 0.00 C ATOM 0 HA VAL A 72 -0.530 -2.057 -4.450 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.397 -1.546 -2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -1.317 -3.837 -1.252 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.514 -3.901 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.076 -4.225 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -0.003 -1.965 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.378 -2.380 -1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.735 -0.720 -1.247 1.00 0.00 H new ATOM 77 N GLY A 73 1.869 -0.166 -3.326 1.00 0.00 N ATOM 78 CA GLY A 73 2.402 1.224 -3.408 1.00 0.00 C ATOM 79 C GLY A 73 2.106 1.779 -4.799 1.00 0.00 C ATOM 80 O GLY A 73 2.004 2.973 -4.999 1.00 0.00 O ATOM 0 H GLY A 73 2.514 -0.856 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.941 1.851 -2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.476 1.229 -3.219 1.00 0.00 H new ATOM 84 N GLY A 74 1.949 0.913 -5.762 1.00 0.00 N ATOM 85 CA GLY A 74 1.638 1.381 -7.137 1.00 0.00 C ATOM 86 C GLY A 74 0.196 1.874 -7.161 1.00 0.00 C ATOM 87 O GLY A 74 -0.110 2.903 -7.726 1.00 0.00 O ATOM 0 H GLY A 74 2.023 -0.099 -5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 74 2.318 2.182 -7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.774 0.571 -7.854 1.00 0.00 H new ATOM 91 N GLN A 75 -0.698 1.166 -6.526 1.00 0.00 N ATOM 92 CA GLN A 75 -2.104 1.634 -6.501 1.00 0.00 C ATOM 93 C GLN A 75 -2.100 3.021 -5.867 1.00 0.00 C ATOM 94 O GLN A 75 -2.997 3.817 -6.065 1.00 0.00 O ATOM 95 CB GLN A 75 -2.966 0.669 -5.671 1.00 0.00 C ATOM 96 CG GLN A 75 -3.454 -0.482 -6.558 1.00 0.00 C ATOM 97 CD GLN A 75 -2.257 -1.150 -7.236 1.00 0.00 C ATOM 98 OE1 GLN A 75 -1.297 -1.508 -6.584 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.274 -1.333 -8.528 1.00 0.00 N ATOM 0 H GLN A 75 -0.515 0.294 -6.030 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.522 1.670 -7.507 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.387 0.276 -4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.818 1.200 -5.247 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.999 -1.211 -5.958 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.148 -0.106 -7.310 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.081 -1.032 -9.075 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.481 -1.777 -8.991 1.00 0.00 H new ATOM 108 N VAL A 76 -1.072 3.315 -5.113 1.00 0.00 N ATOM 109 CA VAL A 76 -0.973 4.654 -4.468 1.00 0.00 C ATOM 110 C VAL A 76 -0.373 5.648 -5.468 1.00 0.00 C ATOM 111 O VAL A 76 -0.939 6.689 -5.734 1.00 0.00 O ATOM 112 CB VAL A 76 -0.076 4.568 -3.232 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.264 5.824 -2.378 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.453 3.333 -2.411 1.00 0.00 C ATOM 0 H VAL A 76 -0.296 2.682 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 76 -1.966 4.988 -4.166 1.00 0.00 H new ATOM 0 HB VAL A 76 0.966 4.492 -3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.375 5.764 -1.497 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.005 6.704 -2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.306 5.900 -2.066 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.187 3.272 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.495 3.408 -2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.320 2.438 -3.018 1.00 0.00 H new ATOM 124 N ASN A 77 0.768 5.335 -6.032 1.00 0.00 N ATOM 125 CA ASN A 77 1.382 6.269 -7.016 1.00 0.00 C ATOM 126 C ASN A 77 0.373 6.510 -8.142 1.00 0.00 C ATOM 127 O ASN A 77 0.495 7.425 -8.934 1.00 0.00 O ATOM 128 CB ASN A 77 2.703 5.661 -7.543 1.00 0.00 C ATOM 129 CG ASN A 77 2.496 4.887 -8.855 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.391 4.226 -9.046 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.356 4.886 -9.714 1.00 0.00 N flip ATOM 0 H ASN A 77 1.294 4.480 -5.853 1.00 0.00 H new ATOM 0 HA ASN A 77 1.623 7.227 -6.555 1.00 0.00 H new ATOM 0 HB2 ASN A 77 3.431 6.457 -7.702 1.00 0.00 H new ATOM 0 HB3 ASN A 77 3.121 4.993 -6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.223 5.403 -9.568 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.210 4.368 -10.581 1.00 0.00 H new ATOM 138 N LEU A 78 -0.629 5.682 -8.199 1.00 0.00 N ATOM 139 CA LEU A 78 -1.680 5.825 -9.244 1.00 0.00 C ATOM 140 C LEU A 78 -2.763 6.774 -8.721 1.00 0.00 C ATOM 141 O LEU A 78 -2.963 7.863 -9.226 1.00 0.00 O ATOM 142 CB LEU A 78 -2.291 4.444 -9.524 1.00 0.00 C ATOM 143 CG LEU A 78 -3.401 4.543 -10.582 1.00 0.00 C ATOM 144 CD1 LEU A 78 -2.818 5.028 -11.919 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.029 3.156 -10.768 1.00 0.00 C ATOM 0 H LEU A 78 -0.767 4.901 -7.558 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.254 6.226 -10.164 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.514 3.761 -9.868 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.697 4.027 -8.602 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.157 5.256 -10.252 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.614 5.094 -12.661 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.366 6.010 -11.784 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.060 4.324 -12.262 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.819 3.212 -11.517 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.265 2.452 -11.098 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.450 2.817 -9.821 1.00 0.00 H new ATOM 157 N LEU A 79 -3.462 6.362 -7.704 1.00 0.00 N ATOM 158 CA LEU A 79 -4.539 7.214 -7.130 1.00 0.00 C ATOM 159 C LEU A 79 -4.012 8.641 -6.892 1.00 0.00 C ATOM 160 O LEU A 79 -4.779 9.554 -6.660 1.00 0.00 O ATOM 161 CB LEU A 79 -5.005 6.582 -5.796 1.00 0.00 C ATOM 162 CG LEU A 79 -6.531 6.708 -5.604 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.945 8.184 -5.650 1.00 0.00 C ATOM 164 CD2 LEU A 79 -7.286 5.909 -6.691 1.00 0.00 C ATOM 0 H LEU A 79 -3.333 5.463 -7.241 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.379 7.273 -7.822 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.722 5.530 -5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.493 7.068 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.793 6.295 -4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.023 8.264 -5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.437 8.729 -4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.669 8.609 -6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -8.360 6.011 -6.537 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -7.022 6.295 -7.676 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -7.009 4.857 -6.628 1.00 0.00 H new ATOM 176 N ILE A 80 -2.713 8.844 -6.937 1.00 0.00 N ATOM 177 CA ILE A 80 -2.154 10.213 -6.698 1.00 0.00 C ATOM 178 C ILE A 80 -1.916 10.930 -8.035 1.00 0.00 C ATOM 179 O ILE A 80 -2.424 12.014 -8.250 1.00 0.00 O ATOM 180 CB ILE A 80 -0.856 10.116 -5.855 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.627 11.424 -5.077 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.365 9.836 -6.729 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.605 12.623 -6.032 1.00 0.00 C ATOM 0 H ILE A 80 -2.019 8.121 -7.129 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.873 10.805 -6.132 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.983 9.286 -5.160 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.416 11.556 -4.337 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.315 11.369 -4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.255 9.775 -6.102 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.227 8.892 -7.256 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.486 10.641 -7.454 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.442 13.538 -5.463 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.200 12.497 -6.756 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.558 12.687 -6.557 1.00 0.00 H new ATOM 195 N GLN A 81 -1.173 10.360 -8.951 1.00 0.00 N ATOM 196 CA GLN A 81 -0.969 11.079 -10.245 1.00 0.00 C ATOM 197 C GLN A 81 -2.341 11.394 -10.839 1.00 0.00 C ATOM 198 O GLN A 81 -2.471 12.181 -11.756 1.00 0.00 O ATOM 199 CB GLN A 81 -0.155 10.228 -11.225 1.00 0.00 C ATOM 200 CG GLN A 81 -0.745 8.823 -11.311 1.00 0.00 C ATOM 201 CD GLN A 81 -2.008 8.840 -12.172 1.00 0.00 C ATOM 202 OE1 GLN A 81 -3.169 8.705 -11.595 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 -1.937 8.979 -13.376 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.711 9.455 -8.864 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.412 11.998 -10.065 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.156 10.693 -12.211 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.884 10.176 -10.898 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.013 8.137 -11.738 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -0.981 8.456 -10.312 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.027 9.084 -13.824 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -2.787 8.990 -13.939 1.00 0.00 H new ATOM 212 N GLN A 82 -3.373 10.795 -10.304 1.00 0.00 N ATOM 213 CA GLN A 82 -4.750 11.062 -10.802 1.00 0.00 C ATOM 214 C GLN A 82 -5.354 12.164 -9.922 1.00 0.00 C ATOM 215 O GLN A 82 -5.874 13.153 -10.400 1.00 0.00 O ATOM 216 CB GLN A 82 -5.565 9.746 -10.706 1.00 0.00 C ATOM 217 CG GLN A 82 -6.993 9.988 -10.195 1.00 0.00 C ATOM 218 CD GLN A 82 -7.764 8.678 -10.250 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.244 7.630 -9.684 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -8.841 8.606 -10.808 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.317 10.126 -9.536 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.756 11.393 -11.840 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.607 9.273 -11.687 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.054 9.051 -10.039 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.969 10.369 -9.174 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.489 10.743 -10.805 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.243 9.433 -11.250 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.343 7.719 -10.834 1.00 0.00 H new