USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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 :FLIP amide:sc= -5.25! C(o=-9.8!,f=-7.2!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -1.94 F(o=-12!,f=-7.2) USER MOD Single : A 75 GLN : amide:sc= -3.15! C(o=-3.1!,f=-4.9!) USER MOD Single : A 82 GLN : amide:sc= -3.14! C(o=-3.1!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.366 -2.516 -3.322 1.00 0.00 N ATOM 62 CA VAL A 72 0.155 -1.674 -3.418 1.00 0.00 C ATOM 63 C VAL A 72 0.538 -0.311 -3.994 1.00 0.00 C ATOM 64 O VAL A 72 -0.270 0.375 -4.585 1.00 0.00 O ATOM 65 CB VAL A 72 -0.419 -1.502 -2.016 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.715 -2.877 -1.415 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.602 -0.772 -1.141 1.00 0.00 C ATOM 0 HA VAL A 72 -0.586 -2.139 -4.068 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.341 -0.922 -2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -1.125 -2.755 -0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.437 -3.400 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.206 -3.457 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.197 -0.646 -0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.521 -1.355 -1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.816 0.206 -1.571 1.00 0.00 H new ATOM 77 N GLY A 73 1.775 0.081 -3.823 1.00 0.00 N ATOM 78 CA GLY A 73 2.235 1.399 -4.354 1.00 0.00 C ATOM 79 C GLY A 73 1.704 1.603 -5.773 1.00 0.00 C ATOM 80 O GLY A 73 1.612 2.713 -6.257 1.00 0.00 O ATOM 0 H GLY A 73 2.490 -0.459 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.886 2.203 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.324 1.440 -4.355 1.00 0.00 H new ATOM 84 N GLY A 74 1.348 0.542 -6.441 1.00 0.00 N ATOM 85 CA GLY A 74 0.819 0.677 -7.826 1.00 0.00 C ATOM 86 C GLY A 74 -0.512 1.430 -7.792 1.00 0.00 C ATOM 87 O GLY A 74 -0.739 2.345 -8.561 1.00 0.00 O ATOM 0 H GLY A 74 1.401 -0.413 -6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.535 1.211 -8.450 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.681 -0.308 -8.272 1.00 0.00 H new ATOM 91 N GLN A 75 -1.396 1.051 -6.907 1.00 0.00 N ATOM 92 CA GLN A 75 -2.710 1.739 -6.825 1.00 0.00 C ATOM 93 C GLN A 75 -2.557 3.049 -6.053 1.00 0.00 C ATOM 94 O GLN A 75 -3.164 4.047 -6.384 1.00 0.00 O ATOM 95 CB GLN A 75 -3.715 0.835 -6.106 1.00 0.00 C ATOM 96 CG GLN A 75 -4.100 -0.329 -7.020 1.00 0.00 C ATOM 97 CD GLN A 75 -2.882 -1.227 -7.241 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.082 -0.980 -8.123 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.706 -2.267 -6.474 1.00 0.00 N ATOM 0 H GLN A 75 -1.261 0.293 -6.238 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.069 1.954 -7.831 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.282 0.456 -5.180 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.603 1.406 -5.833 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.912 -0.903 -6.574 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.464 0.049 -7.975 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.377 -2.474 -5.734 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.898 -2.873 -6.614 1.00 0.00 H new ATOM 108 N VAL A 76 -1.750 3.057 -5.029 1.00 0.00 N ATOM 109 CA VAL A 76 -1.565 4.309 -4.243 1.00 0.00 C ATOM 110 C VAL A 76 -0.933 5.371 -5.141 1.00 0.00 C ATOM 111 O VAL A 76 -1.481 6.440 -5.337 1.00 0.00 O ATOM 112 CB VAL A 76 -0.650 4.041 -3.047 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.720 5.222 -2.077 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.102 2.767 -2.328 1.00 0.00 C ATOM 0 H VAL A 76 -1.212 2.254 -4.703 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.532 4.658 -3.880 1.00 0.00 H new ATOM 0 HB VAL A 76 0.374 3.915 -3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.068 5.032 -1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.396 6.130 -2.586 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.745 5.347 -1.729 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.448 2.578 -1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.127 2.891 -1.978 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.053 1.924 -3.017 1.00 0.00 H new ATOM 124 N ASN A 77 0.213 5.091 -5.698 1.00 0.00 N ATOM 125 CA ASN A 77 0.854 6.096 -6.582 1.00 0.00 C ATOM 126 C ASN A 77 -0.129 6.454 -7.701 1.00 0.00 C ATOM 127 O ASN A 77 -0.425 7.606 -7.940 1.00 0.00 O ATOM 128 CB ASN A 77 2.173 5.535 -7.158 1.00 0.00 C ATOM 129 CG ASN A 77 1.920 4.702 -8.424 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.526 5.300 -9.515 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 2.090 3.501 -8.421 1.00 0.00 N flip ATOM 0 H ASN A 77 0.727 4.218 -5.579 1.00 0.00 H new ATOM 0 HA ASN A 77 1.099 6.995 -6.016 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.850 6.357 -7.390 1.00 0.00 H new ATOM 0 HB3 ASN A 77 2.667 4.918 -6.407 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.398 3.032 -7.569 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.925 2.960 -9.270 1.00 0.00 H new ATOM 138 N LEU A 78 -0.651 5.467 -8.376 1.00 0.00 N ATOM 139 CA LEU A 78 -1.624 5.746 -9.470 1.00 0.00 C ATOM 140 C LEU A 78 -2.667 6.748 -8.968 1.00 0.00 C ATOM 141 O LEU A 78 -3.126 7.600 -9.699 1.00 0.00 O ATOM 142 CB LEU A 78 -2.311 4.437 -9.881 1.00 0.00 C ATOM 143 CG LEU A 78 -3.444 4.711 -10.880 1.00 0.00 C ATOM 144 CD1 LEU A 78 -2.915 5.524 -12.070 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.000 3.373 -11.380 1.00 0.00 C ATOM 0 H LEU A 78 -0.446 4.480 -8.218 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.107 6.165 -10.333 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.581 3.762 -10.327 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.710 3.937 -8.999 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.231 5.282 -10.387 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.727 5.712 -12.772 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.516 6.474 -11.713 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.125 4.964 -12.571 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.806 3.557 -12.091 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.206 2.809 -11.870 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.384 2.800 -10.536 1.00 0.00 H new ATOM 157 N LEU A 79 -3.035 6.651 -7.721 1.00 0.00 N ATOM 158 CA LEU A 79 -4.040 7.593 -7.165 1.00 0.00 C ATOM 159 C LEU A 79 -3.406 8.985 -7.020 1.00 0.00 C ATOM 160 O LEU A 79 -4.091 9.988 -7.042 1.00 0.00 O ATOM 161 CB LEU A 79 -4.517 7.070 -5.786 1.00 0.00 C ATOM 162 CG LEU A 79 -5.922 6.453 -5.888 1.00 0.00 C ATOM 163 CD1 LEU A 79 -5.868 5.163 -6.713 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.437 6.136 -4.480 1.00 0.00 C ATOM 0 H LEU A 79 -2.681 5.957 -7.063 1.00 0.00 H new ATOM 0 HA LEU A 79 -4.898 7.665 -7.834 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.815 6.325 -5.413 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.526 7.888 -5.066 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.592 7.161 -6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -6.867 4.732 -6.781 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.501 5.387 -7.715 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.198 4.451 -6.232 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.433 5.698 -4.547 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.762 5.430 -3.996 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.483 7.054 -3.894 1.00 0.00 H new ATOM 176 N ILE A 80 -2.110 9.060 -6.857 1.00 0.00 N ATOM 177 CA ILE A 80 -1.470 10.396 -6.700 1.00 0.00 C ATOM 178 C ILE A 80 -1.531 11.157 -8.031 1.00 0.00 C ATOM 179 O ILE A 80 -1.663 12.365 -8.058 1.00 0.00 O ATOM 180 CB ILE A 80 -0.005 10.226 -6.207 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.370 11.377 -5.253 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.997 10.198 -7.380 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.116 12.734 -5.925 1.00 0.00 C ATOM 0 H ILE A 80 -1.475 8.262 -6.826 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.009 10.978 -5.952 1.00 0.00 H new ATOM 0 HB ILE A 80 0.051 9.271 -5.685 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.215 11.303 -4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 80 1.419 11.295 -4.969 1.00 0.00 H new ATOM 0 HG21 ILE A 80 2.008 10.078 -6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.760 9.364 -8.041 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.931 11.132 -7.937 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.386 13.536 -5.238 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.720 12.811 -6.829 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.939 12.819 -6.186 1.00 0.00 H new ATOM 195 N GLN A 81 -1.433 10.467 -9.139 1.00 0.00 N ATOM 196 CA GLN A 81 -1.483 11.169 -10.459 1.00 0.00 C ATOM 197 C GLN A 81 -2.936 11.311 -10.925 1.00 0.00 C ATOM 198 O GLN A 81 -3.245 12.133 -11.764 1.00 0.00 O ATOM 199 CB GLN A 81 -0.694 10.372 -11.508 1.00 0.00 C ATOM 200 CG GLN A 81 0.826 10.371 -11.170 1.00 0.00 C ATOM 201 CD GLN A 81 1.283 8.975 -10.722 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.441 8.187 -10.113 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.420 8.601 -10.933 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.321 9.454 -9.188 1.00 0.00 H new ATOM 0 HA GLN A 81 -1.040 12.158 -10.343 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.064 9.347 -11.547 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.852 10.806 -12.496 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.398 10.683 -12.044 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.028 11.096 -10.381 1.00 0.00 H new ATOM 0 HE21 GLN A 81 3.079 9.217 -11.409 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.715 7.672 -10.634 1.00 0.00 H new ATOM 212 N GLN A 82 -3.831 10.515 -10.397 1.00 0.00 N ATOM 213 CA GLN A 82 -5.261 10.604 -10.816 1.00 0.00 C ATOM 214 C GLN A 82 -6.002 11.545 -9.849 1.00 0.00 C ATOM 215 O GLN A 82 -6.908 12.256 -10.236 1.00 0.00 O ATOM 216 CB GLN A 82 -5.855 9.168 -10.807 1.00 0.00 C ATOM 217 CG GLN A 82 -7.268 9.118 -10.202 1.00 0.00 C ATOM 218 CD GLN A 82 -8.195 10.076 -10.952 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.893 10.500 -12.051 1.00 0.00 O ATOM 220 NE2 GLN A 82 -9.321 10.438 -10.400 1.00 0.00 N ATOM 0 H GLN A 82 -3.631 9.806 -9.692 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.365 11.013 -11.821 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.886 8.785 -11.827 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.197 8.510 -10.240 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.660 8.102 -10.257 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.230 9.388 -9.147 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.575 10.082 -9.478 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.947 11.076 -10.890 1.00 0.00 H new