USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 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= -1.77! C(o=-1.8!,f=-2.1!) USER MOD Single : A 77 ASN : amide:sc= -0.486 X(o=-0.49,f=-0.021) USER MOD Single : A 81 GLN :FLIP amide:sc= -6.8! C(o=-12!,f=-6.8!) USER MOD Single : A 82 GLN : amide:sc= -2.96! C(o=-3!,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.952 -2.432 -3.231 1.00 0.00 N ATOM 62 CA VAL A 72 0.682 -1.703 -3.442 1.00 0.00 C ATOM 63 C VAL A 72 0.983 -0.324 -4.032 1.00 0.00 C ATOM 64 O VAL A 72 0.114 0.337 -4.568 1.00 0.00 O ATOM 65 CB VAL A 72 -0.007 -1.552 -2.091 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.211 -2.936 -1.470 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.873 -0.708 -1.166 1.00 0.00 C ATOM 0 HA VAL A 72 0.036 -2.247 -4.131 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.972 -1.064 -2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.704 -2.832 -0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.831 -3.543 -2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.756 -3.420 -1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.383 -0.598 -0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.836 -1.200 -1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.027 0.276 -1.609 1.00 0.00 H new ATOM 77 N GLY A 73 2.211 0.112 -3.941 1.00 0.00 N ATOM 78 CA GLY A 73 2.580 1.448 -4.495 1.00 0.00 C ATOM 79 C GLY A 73 1.986 1.612 -5.896 1.00 0.00 C ATOM 80 O GLY A 73 1.927 2.701 -6.430 1.00 0.00 O ATOM 0 H GLY A 73 2.977 -0.401 -3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.212 2.238 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.665 1.548 -4.536 1.00 0.00 H new ATOM 84 N GLY A 74 1.547 0.542 -6.496 1.00 0.00 N ATOM 85 CA GLY A 74 0.960 0.641 -7.860 1.00 0.00 C ATOM 86 C GLY A 74 -0.396 1.348 -7.794 1.00 0.00 C ATOM 87 O GLY A 74 -0.624 2.335 -8.464 1.00 0.00 O ATOM 0 H GLY A 74 1.569 -0.398 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.635 1.190 -8.517 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.840 -0.355 -8.287 1.00 0.00 H new ATOM 91 N GLN A 75 -1.303 0.853 -6.994 1.00 0.00 N ATOM 92 CA GLN A 75 -2.640 1.498 -6.902 1.00 0.00 C ATOM 93 C GLN A 75 -2.526 2.800 -6.112 1.00 0.00 C ATOM 94 O GLN A 75 -3.209 3.767 -6.387 1.00 0.00 O ATOM 95 CB GLN A 75 -3.621 0.549 -6.205 1.00 0.00 C ATOM 96 CG GLN A 75 -4.061 -0.541 -7.185 1.00 0.00 C ATOM 97 CD GLN A 75 -2.845 -1.372 -7.599 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.280 -1.161 -8.653 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.413 -2.314 -6.806 1.00 0.00 N ATOM 0 H GLN A 75 -1.174 0.032 -6.403 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.007 1.719 -7.904 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.149 0.099 -5.332 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.489 1.104 -5.848 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.812 -1.181 -6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.524 -0.091 -8.063 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.887 -2.492 -5.920 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.602 -2.872 -7.072 1.00 0.00 H new ATOM 108 N VAL A 76 -1.667 2.837 -5.135 1.00 0.00 N ATOM 109 CA VAL A 76 -1.510 4.081 -4.336 1.00 0.00 C ATOM 110 C VAL A 76 -0.879 5.157 -5.221 1.00 0.00 C ATOM 111 O VAL A 76 -1.470 6.188 -5.480 1.00 0.00 O ATOM 112 CB VAL A 76 -0.610 3.803 -3.130 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.684 4.977 -2.154 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.083 2.527 -2.425 1.00 0.00 C ATOM 0 H VAL A 76 -1.067 2.061 -4.855 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.482 4.423 -3.980 1.00 0.00 H new ATOM 0 HB VAL A 76 0.418 3.675 -3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.043 4.778 -1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.350 5.887 -2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.712 5.105 -1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.443 2.328 -1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.112 2.657 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.031 1.688 -3.118 1.00 0.00 H new ATOM 124 N ASN A 77 0.310 4.914 -5.703 1.00 0.00 N ATOM 125 CA ASN A 77 0.972 5.913 -6.585 1.00 0.00 C ATOM 126 C ASN A 77 0.002 6.312 -7.697 1.00 0.00 C ATOM 127 O ASN A 77 0.020 7.423 -8.182 1.00 0.00 O ATOM 128 CB ASN A 77 2.231 5.301 -7.204 1.00 0.00 C ATOM 129 CG ASN A 77 3.022 6.391 -7.932 1.00 0.00 C ATOM 130 OD1 ASN A 77 3.993 6.903 -7.413 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.642 6.769 -9.122 1.00 0.00 N ATOM 0 H ASN A 77 0.850 4.067 -5.523 1.00 0.00 H new ATOM 0 HA ASN A 77 1.250 6.790 -6.001 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.847 4.846 -6.428 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.958 4.508 -7.900 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.161 7.495 -9.616 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.826 6.339 -9.558 1.00 0.00 H new ATOM 138 N LEU A 78 -0.848 5.408 -8.102 1.00 0.00 N ATOM 139 CA LEU A 78 -1.826 5.726 -9.181 1.00 0.00 C ATOM 140 C LEU A 78 -2.926 6.630 -8.613 1.00 0.00 C ATOM 141 O LEU A 78 -3.392 7.541 -9.259 1.00 0.00 O ATOM 142 CB LEU A 78 -2.442 4.415 -9.694 1.00 0.00 C ATOM 143 CG LEU A 78 -3.413 4.679 -10.858 1.00 0.00 C ATOM 144 CD1 LEU A 78 -2.642 5.142 -12.105 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.171 3.383 -11.176 1.00 0.00 C ATOM 0 H LEU A 78 -0.907 4.460 -7.731 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.327 6.241 -10.002 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.650 3.741 -10.022 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.970 3.915 -8.882 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.114 5.463 -10.571 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.343 5.324 -12.919 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.102 6.061 -11.878 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.934 4.369 -12.403 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.862 3.559 -12.000 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.461 2.606 -11.458 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.729 3.063 -10.296 1.00 0.00 H new ATOM 157 N LEU A 79 -3.355 6.373 -7.415 1.00 0.00 N ATOM 158 CA LEU A 79 -4.434 7.201 -6.819 1.00 0.00 C ATOM 159 C LEU A 79 -3.986 8.661 -6.662 1.00 0.00 C ATOM 160 O LEU A 79 -4.799 9.564 -6.673 1.00 0.00 O ATOM 161 CB LEU A 79 -4.789 6.632 -5.443 1.00 0.00 C ATOM 162 CG LEU A 79 -6.098 7.253 -4.934 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.288 6.806 -5.812 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.323 6.808 -3.483 1.00 0.00 C ATOM 0 H LEU A 79 -3.004 5.623 -6.820 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.301 7.177 -7.480 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.892 5.549 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.983 6.836 -4.738 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.027 8.339 -4.985 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.207 7.256 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.122 7.126 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.376 5.720 -5.780 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.250 7.242 -3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.389 5.721 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.490 7.144 -2.866 1.00 0.00 H new ATOM 176 N ILE A 80 -2.709 8.912 -6.498 1.00 0.00 N ATOM 177 CA ILE A 80 -2.247 10.324 -6.314 1.00 0.00 C ATOM 178 C ILE A 80 -1.886 10.957 -7.657 1.00 0.00 C ATOM 179 O ILE A 80 -2.162 12.113 -7.889 1.00 0.00 O ATOM 180 CB ILE A 80 -1.026 10.353 -5.374 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.348 11.759 -5.399 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.036 9.256 -5.781 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.865 11.799 -6.351 1.00 0.00 C ATOM 0 H ILE A 80 -1.972 8.207 -6.484 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.060 10.900 -5.871 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.356 10.163 -4.353 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.077 12.508 -5.709 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -0.027 12.025 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.826 9.279 -5.115 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.522 8.283 -5.712 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.293 9.425 -6.806 1.00 0.00 H new ATOM 0 HD11 ILE A 80 1.306 12.796 -6.337 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.607 11.070 -6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 80 0.541 11.560 -7.364 1.00 0.00 H new ATOM 195 N GLN A 81 -1.257 10.230 -8.534 1.00 0.00 N ATOM 196 CA GLN A 81 -0.870 10.811 -9.830 1.00 0.00 C ATOM 197 C GLN A 81 -2.140 11.132 -10.644 1.00 0.00 C ATOM 198 O GLN A 81 -2.123 11.978 -11.515 1.00 0.00 O ATOM 199 CB GLN A 81 0.065 9.788 -10.525 1.00 0.00 C ATOM 200 CG GLN A 81 -0.260 9.627 -12.004 1.00 0.00 C ATOM 201 CD GLN A 81 -1.539 8.806 -12.165 1.00 0.00 C ATOM 202 OE1 GLN A 81 -2.170 8.392 -11.100 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 -1.969 8.539 -13.269 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.996 9.253 -8.401 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.332 11.753 -9.724 1.00 0.00 H new ATOM 0 HB2 GLN A 81 1.100 10.111 -10.415 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.022 8.822 -10.028 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.384 10.606 -12.467 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.567 9.134 -12.516 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.475 8.863 -14.101 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -2.824 7.991 -13.365 1.00 0.00 H new ATOM 212 N GLN A 82 -3.239 10.474 -10.364 1.00 0.00 N ATOM 213 CA GLN A 82 -4.497 10.755 -11.119 1.00 0.00 C ATOM 214 C GLN A 82 -5.330 11.771 -10.321 1.00 0.00 C ATOM 215 O GLN A 82 -5.986 12.625 -10.881 1.00 0.00 O ATOM 216 CB GLN A 82 -5.254 9.411 -11.317 1.00 0.00 C ATOM 217 CG GLN A 82 -6.770 9.559 -11.122 1.00 0.00 C ATOM 218 CD GLN A 82 -7.310 10.649 -12.052 1.00 0.00 C ATOM 219 OE1 GLN A 82 -6.664 11.020 -13.012 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.477 11.182 -11.807 1.00 0.00 N ATOM 0 H GLN A 82 -3.318 9.755 -9.645 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.293 11.183 -12.100 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.055 9.029 -12.318 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -4.870 8.674 -10.612 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.267 8.611 -11.331 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -6.989 9.812 -10.085 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.020 10.872 -11.002 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.845 11.909 -12.421 1.00 0.00 H new