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= -1.41 K(o=-4.7,f=-3.5) USER MOD Set 1.2: A 81 GLN : amide:sc= -3.31! X(o=-4.7!,f=-4.3) USER MOD Single : A 75 GLN : amide:sc= -3.98! C(o=-4!,f=-1.1!) USER MOD Single : A 82 GLN : amide:sc= -2.59! C(o=-2.6!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 0.670 -2.179 -3.393 1.00 0.00 N ATOM 62 CA VAL A 72 0.059 -0.874 -3.049 1.00 0.00 C ATOM 63 C VAL A 72 0.639 0.248 -3.919 1.00 0.00 C ATOM 64 O VAL A 72 -0.089 1.017 -4.512 1.00 0.00 O ATOM 65 CB VAL A 72 0.353 -0.620 -1.571 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.151 -1.814 -0.749 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.866 -0.466 -1.359 1.00 0.00 C ATOM 0 HA VAL A 72 -1.015 -0.892 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.150 0.293 -1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.055 -1.641 0.307 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.225 -1.929 -0.895 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.359 -2.721 -1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.069 -0.285 -0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.372 -1.378 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.232 0.375 -1.948 1.00 0.00 H new ATOM 77 N GLY A 73 1.933 0.359 -4.007 1.00 0.00 N ATOM 78 CA GLY A 73 2.523 1.445 -4.839 1.00 0.00 C ATOM 79 C GLY A 73 1.862 1.458 -6.217 1.00 0.00 C ATOM 80 O GLY A 73 2.010 2.392 -6.974 1.00 0.00 O ATOM 0 H GLY A 73 2.606 -0.251 -3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.382 2.408 -4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.597 1.294 -4.942 1.00 0.00 H new ATOM 84 N GLY A 74 1.138 0.425 -6.551 1.00 0.00 N ATOM 85 CA GLY A 74 0.480 0.375 -7.889 1.00 0.00 C ATOM 86 C GLY A 74 -0.818 1.189 -7.884 1.00 0.00 C ATOM 87 O GLY A 74 -0.957 2.157 -8.612 1.00 0.00 O ATOM 0 H GLY A 74 0.973 -0.387 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.158 0.766 -8.648 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.265 -0.660 -8.156 1.00 0.00 H new ATOM 91 N GLN A 75 -1.774 0.814 -7.078 1.00 0.00 N ATOM 92 CA GLN A 75 -3.050 1.569 -7.056 1.00 0.00 C ATOM 93 C GLN A 75 -2.823 2.895 -6.345 1.00 0.00 C ATOM 94 O GLN A 75 -3.428 3.896 -6.669 1.00 0.00 O ATOM 95 CB GLN A 75 -4.121 0.755 -6.325 1.00 0.00 C ATOM 96 CG GLN A 75 -4.610 -0.379 -7.233 1.00 0.00 C ATOM 97 CD GLN A 75 -3.468 -1.368 -7.478 1.00 0.00 C ATOM 98 OE1 GLN A 75 -3.271 -1.825 -8.587 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.705 -1.723 -6.481 1.00 0.00 N ATOM 0 H GLN A 75 -1.723 0.021 -6.438 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.390 1.755 -8.075 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.714 0.345 -5.401 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.956 1.399 -6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.455 -0.890 -6.771 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.963 0.027 -8.181 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.870 -1.339 -5.550 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.943 -2.384 -6.632 1.00 0.00 H new ATOM 108 N VAL A 76 -1.940 2.914 -5.390 1.00 0.00 N ATOM 109 CA VAL A 76 -1.663 4.180 -4.673 1.00 0.00 C ATOM 110 C VAL A 76 -1.012 5.153 -5.655 1.00 0.00 C ATOM 111 O VAL A 76 -1.539 6.208 -5.926 1.00 0.00 O ATOM 112 CB VAL A 76 -0.731 3.912 -3.488 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.549 5.199 -2.681 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.347 2.832 -2.589 1.00 0.00 C ATOM 0 H VAL A 76 -1.400 2.107 -5.077 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.588 4.609 -4.288 1.00 0.00 H new ATOM 0 HB VAL A 76 0.237 3.573 -3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.114 5.009 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.114 5.969 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.517 5.537 -2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.685 2.640 -1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.314 3.173 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.480 1.914 -3.162 1.00 0.00 H new ATOM 124 N ASN A 77 0.117 4.799 -6.212 1.00 0.00 N ATOM 125 CA ASN A 77 0.775 5.714 -7.190 1.00 0.00 C ATOM 126 C ASN A 77 -0.245 6.146 -8.243 1.00 0.00 C ATOM 127 O ASN A 77 -0.173 7.230 -8.784 1.00 0.00 O ATOM 128 CB ASN A 77 1.934 4.994 -7.879 1.00 0.00 C ATOM 129 CG ASN A 77 2.632 5.957 -8.839 1.00 0.00 C ATOM 130 OD1 ASN A 77 3.692 6.470 -8.541 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.077 6.230 -9.990 1.00 0.00 N ATOM 0 H ASN A 77 0.608 3.923 -6.034 1.00 0.00 H new ATOM 0 HA ASN A 77 1.157 6.588 -6.662 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.642 4.627 -7.136 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.564 4.125 -8.423 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.534 6.873 -10.637 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.187 5.800 -10.242 1.00 0.00 H new ATOM 138 N LEU A 78 -1.194 5.306 -8.544 1.00 0.00 N ATOM 139 CA LEU A 78 -2.212 5.677 -9.567 1.00 0.00 C ATOM 140 C LEU A 78 -3.252 6.616 -8.943 1.00 0.00 C ATOM 141 O LEU A 78 -3.829 7.448 -9.617 1.00 0.00 O ATOM 142 CB LEU A 78 -2.887 4.397 -10.071 1.00 0.00 C ATOM 143 CG LEU A 78 -3.972 4.724 -11.107 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.358 5.456 -12.312 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.621 3.413 -11.573 1.00 0.00 C ATOM 0 H LEU A 78 -1.310 4.382 -8.128 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.737 6.192 -10.402 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.141 3.738 -10.515 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.329 3.859 -9.232 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.722 5.373 -10.654 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.139 5.681 -13.038 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.896 6.384 -11.977 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.603 4.822 -12.777 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.394 3.631 -12.310 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.863 2.771 -12.022 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.067 2.904 -10.719 1.00 0.00 H new ATOM 157 N LEU A 79 -3.501 6.492 -7.666 1.00 0.00 N ATOM 158 CA LEU A 79 -4.507 7.377 -7.016 1.00 0.00 C ATOM 159 C LEU A 79 -3.936 8.803 -6.884 1.00 0.00 C ATOM 160 O LEU A 79 -4.656 9.775 -6.997 1.00 0.00 O ATOM 161 CB LEU A 79 -4.872 6.809 -5.615 1.00 0.00 C ATOM 162 CG LEU A 79 -6.225 6.072 -5.654 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.101 4.786 -6.479 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.651 5.721 -4.225 1.00 0.00 C ATOM 0 H LEU A 79 -3.051 5.817 -7.047 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.409 7.415 -7.627 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.091 6.126 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.917 7.621 -4.890 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.972 6.719 -6.115 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.063 4.273 -6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.800 5.034 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.352 4.135 -6.028 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.608 5.199 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.898 5.078 -3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.750 6.635 -3.640 1.00 0.00 H new ATOM 176 N ILE A 80 -2.654 8.943 -6.639 1.00 0.00 N ATOM 177 CA ILE A 80 -2.073 10.311 -6.494 1.00 0.00 C ATOM 178 C ILE A 80 -1.855 10.924 -7.884 1.00 0.00 C ATOM 179 O ILE A 80 -2.131 12.085 -8.097 1.00 0.00 O ATOM 180 CB ILE A 80 -0.746 10.248 -5.674 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.290 11.296 -6.151 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.121 8.857 -5.797 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.294 12.718 -6.145 1.00 0.00 C ATOM 0 H ILE A 80 -1.992 8.174 -6.534 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.765 10.950 -5.946 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.004 10.466 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 80 1.167 11.260 -5.505 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.625 11.045 -7.157 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.804 8.822 -5.222 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.816 8.111 -5.412 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.095 8.646 -6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.463 13.424 -6.486 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -1.156 12.760 -6.811 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.605 12.980 -5.133 1.00 0.00 H new ATOM 195 N GLN A 81 -1.360 10.167 -8.827 1.00 0.00 N ATOM 196 CA GLN A 81 -1.122 10.738 -10.185 1.00 0.00 C ATOM 197 C GLN A 81 -2.456 11.112 -10.850 1.00 0.00 C ATOM 198 O GLN A 81 -2.518 12.029 -11.644 1.00 0.00 O ATOM 199 CB GLN A 81 -0.357 9.705 -11.036 1.00 0.00 C ATOM 200 CG GLN A 81 1.162 9.916 -10.896 1.00 0.00 C ATOM 201 CD GLN A 81 1.545 10.136 -9.426 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.967 11.213 -9.055 1.00 0.00 O ATOM 203 NE2 GLN A 81 1.422 9.155 -8.574 1.00 0.00 N ATOM 0 H GLN A 81 -1.111 9.184 -8.717 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.526 11.647 -10.101 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.621 8.696 -10.720 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.649 9.798 -12.082 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.693 9.049 -11.290 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.471 10.776 -11.490 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.068 8.251 -8.885 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.680 9.293 -7.597 1.00 0.00 H new ATOM 212 N GLN A 82 -3.526 10.428 -10.537 1.00 0.00 N ATOM 213 CA GLN A 82 -4.839 10.784 -11.163 1.00 0.00 C ATOM 214 C GLN A 82 -5.547 11.827 -10.283 1.00 0.00 C ATOM 215 O GLN A 82 -6.333 12.623 -10.755 1.00 0.00 O ATOM 216 CB GLN A 82 -5.703 9.520 -11.304 1.00 0.00 C ATOM 217 CG GLN A 82 -6.247 9.083 -9.933 1.00 0.00 C ATOM 218 CD GLN A 82 -7.543 9.838 -9.625 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.484 9.798 -10.395 1.00 0.00 O ATOM 220 NE2 GLN A 82 -7.630 10.526 -8.524 1.00 0.00 N ATOM 0 H GLN A 82 -3.551 9.646 -9.882 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.678 11.205 -12.155 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.531 9.713 -11.986 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.112 8.715 -11.741 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.432 8.009 -9.930 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.507 9.281 -9.158 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -6.840 10.559 -7.879 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.488 11.033 -8.306 1.00 0.00 H new