USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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= 0.00393 F(o=-5.1,f=-3.4) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -3.43 F(o=-7.6!,f=-3.4) USER MOD Single : A 75 GLN :FLIP amide:sc= -0.464 F(o=-5.8!,f=-0.46) USER MOD Single : A 82 GLN :FLIP amide:sc= -0.106 F(o=-0.88,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 0.913 -3.111 -3.935 1.00 0.00 N ATOM 62 CA VAL A 72 -0.229 -2.187 -3.747 1.00 0.00 C ATOM 63 C VAL A 72 0.255 -0.744 -3.905 1.00 0.00 C ATOM 64 O VAL A 72 -0.418 0.088 -4.484 1.00 0.00 O ATOM 65 CB VAL A 72 -0.782 -2.393 -2.341 1.00 0.00 C ATOM 66 CG1 VAL A 72 -1.189 -3.856 -2.168 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.300 -2.041 -1.316 1.00 0.00 C ATOM 0 HA VAL A 72 -1.004 -2.384 -4.487 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.651 -1.752 -2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -1.585 -4.007 -1.164 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.954 -4.110 -2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -0.319 -4.496 -2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -0.091 -2.187 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.166 -2.685 -1.466 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.596 -1.000 -1.443 1.00 0.00 H new ATOM 77 N GLY A 73 1.423 -0.445 -3.392 1.00 0.00 N ATOM 78 CA GLY A 73 1.966 0.942 -3.503 1.00 0.00 C ATOM 79 C GLY A 73 1.746 1.473 -4.919 1.00 0.00 C ATOM 80 O GLY A 73 1.695 2.666 -5.145 1.00 0.00 O ATOM 0 H GLY A 73 2.025 -1.105 -2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.475 1.593 -2.780 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.030 0.946 -3.265 1.00 0.00 H new ATOM 84 N GLY A 74 1.608 0.596 -5.876 1.00 0.00 N ATOM 85 CA GLY A 74 1.382 1.060 -7.271 1.00 0.00 C ATOM 86 C GLY A 74 -0.022 1.642 -7.379 1.00 0.00 C ATOM 87 O GLY A 74 -0.221 2.702 -7.940 1.00 0.00 O ATOM 0 H GLY A 74 1.642 -0.416 -5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 74 2.123 1.812 -7.542 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.500 0.230 -7.968 1.00 0.00 H new ATOM 91 N GLN A 75 -1.001 0.978 -6.828 1.00 0.00 N ATOM 92 CA GLN A 75 -2.376 1.528 -6.891 1.00 0.00 C ATOM 93 C GLN A 75 -2.364 2.856 -6.145 1.00 0.00 C ATOM 94 O GLN A 75 -3.104 3.768 -6.454 1.00 0.00 O ATOM 95 CB GLN A 75 -3.364 0.556 -6.232 1.00 0.00 C ATOM 96 CG GLN A 75 -3.754 -0.535 -7.234 1.00 0.00 C ATOM 97 CD GLN A 75 -2.513 -1.346 -7.613 1.00 0.00 C ATOM 98 OE1 GLN A 75 -1.614 -1.604 -6.704 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -2.361 -1.748 -8.750 1.00 0.00 N flip ATOM 0 H GLN A 75 -0.906 0.086 -6.342 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.690 1.671 -7.925 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.913 0.107 -5.347 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.252 1.093 -5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.510 -1.189 -6.800 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.194 -0.086 -8.124 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.064 -1.546 -9.461 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.530 -2.287 -8.993 1.00 0.00 H new ATOM 108 N VAL A 76 -1.498 2.974 -5.175 1.00 0.00 N ATOM 109 CA VAL A 76 -1.400 4.247 -4.416 1.00 0.00 C ATOM 110 C VAL A 76 -0.792 5.301 -5.338 1.00 0.00 C ATOM 111 O VAL A 76 -1.268 6.418 -5.421 1.00 0.00 O ATOM 112 CB VAL A 76 -0.505 4.051 -3.192 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.650 5.252 -2.257 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.924 2.778 -2.453 1.00 0.00 C ATOM 0 H VAL A 76 -0.854 2.241 -4.877 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.387 4.564 -4.078 1.00 0.00 H new ATOM 0 HB VAL A 76 0.533 3.962 -3.512 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.012 5.113 -1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.353 6.160 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.688 5.341 -1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.286 2.637 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.962 2.868 -2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.822 1.921 -3.118 1.00 0.00 H new ATOM 124 N ASN A 77 0.248 4.952 -6.051 1.00 0.00 N ATOM 125 CA ASN A 77 0.861 5.931 -6.980 1.00 0.00 C ATOM 126 C ASN A 77 -0.194 6.333 -8.007 1.00 0.00 C ATOM 127 O ASN A 77 -0.542 7.486 -8.141 1.00 0.00 O ATOM 128 CB ASN A 77 2.056 5.291 -7.691 1.00 0.00 C ATOM 129 CG ASN A 77 2.715 6.321 -8.612 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.953 7.522 -8.163 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.014 6.028 -9.753 1.00 0.00 N flip ATOM 0 H ASN A 77 0.693 4.035 -6.026 1.00 0.00 H new ATOM 0 HA ASN A 77 1.209 6.806 -6.432 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.777 4.929 -6.958 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.728 4.427 -8.270 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.828 5.089 -10.104 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.451 6.722 -10.360 1.00 0.00 H new ATOM 138 N LEU A 78 -0.724 5.379 -8.717 1.00 0.00 N ATOM 139 CA LEU A 78 -1.776 5.688 -9.726 1.00 0.00 C ATOM 140 C LEU A 78 -2.829 6.596 -9.085 1.00 0.00 C ATOM 141 O LEU A 78 -3.474 7.383 -9.750 1.00 0.00 O ATOM 142 CB LEU A 78 -2.419 4.370 -10.181 1.00 0.00 C ATOM 143 CG LEU A 78 -3.655 4.631 -11.051 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.275 5.507 -12.251 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.201 3.289 -11.549 1.00 0.00 C ATOM 0 H LEU A 78 -0.473 4.393 -8.642 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.344 6.197 -10.588 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.693 3.782 -10.742 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.702 3.780 -9.309 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.414 5.148 -10.463 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.158 5.688 -12.864 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.879 6.458 -11.896 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.518 4.998 -12.847 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.081 3.462 -12.169 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.437 2.781 -12.137 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.475 2.668 -10.696 1.00 0.00 H new ATOM 157 N LEU A 79 -3.013 6.484 -7.798 1.00 0.00 N ATOM 158 CA LEU A 79 -4.027 7.325 -7.113 1.00 0.00 C ATOM 159 C LEU A 79 -3.560 8.786 -7.066 1.00 0.00 C ATOM 160 O LEU A 79 -4.346 9.697 -7.237 1.00 0.00 O ATOM 161 CB LEU A 79 -4.231 6.799 -5.681 1.00 0.00 C ATOM 162 CG LEU A 79 -5.620 7.212 -5.153 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.683 6.209 -5.619 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.602 7.237 -3.621 1.00 0.00 C ATOM 0 H LEU A 79 -2.501 5.843 -7.192 1.00 0.00 H new ATOM 0 HA LEU A 79 -4.967 7.277 -7.663 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.137 5.713 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.453 7.194 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 79 -5.860 8.202 -5.540 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.659 6.511 -5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.708 6.185 -6.708 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.438 5.217 -5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.585 7.529 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.352 6.245 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -4.857 7.954 -3.278 1.00 0.00 H new ATOM 176 N ILE A 80 -2.298 9.024 -6.821 1.00 0.00 N ATOM 177 CA ILE A 80 -1.823 10.433 -6.754 1.00 0.00 C ATOM 178 C ILE A 80 -1.905 11.068 -8.152 1.00 0.00 C ATOM 179 O ILE A 80 -2.274 12.215 -8.294 1.00 0.00 O ATOM 180 CB ILE A 80 -0.379 10.474 -6.188 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.150 11.777 -5.404 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.661 10.379 -7.310 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.523 12.991 -6.263 1.00 0.00 C ATOM 0 H ILE A 80 -1.585 8.311 -6.666 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.459 11.011 -6.083 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.262 9.617 -5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.748 11.771 -4.493 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.894 11.847 -5.099 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.663 10.410 -6.881 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.527 9.443 -7.852 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.534 11.216 -7.996 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.355 13.905 -5.693 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.094 13.005 -7.161 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.574 12.928 -6.546 1.00 0.00 H new ATOM 195 N GLN A 81 -1.586 10.331 -9.187 1.00 0.00 N ATOM 196 CA GLN A 81 -1.671 10.913 -10.561 1.00 0.00 C ATOM 197 C GLN A 81 -3.150 11.145 -10.902 1.00 0.00 C ATOM 198 O GLN A 81 -3.497 12.058 -11.625 1.00 0.00 O ATOM 199 CB GLN A 81 -1.055 9.936 -11.585 1.00 0.00 C ATOM 200 CG GLN A 81 0.469 10.125 -11.676 1.00 0.00 C ATOM 201 CD GLN A 81 1.137 9.506 -10.450 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.723 8.350 -10.010 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.047 10.080 -9.885 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.273 9.361 -9.141 1.00 0.00 H new ATOM 0 HA GLN A 81 -1.123 11.854 -10.598 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.282 8.910 -11.296 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.505 10.098 -12.565 1.00 0.00 H new ATOM 0 HG2 GLN A 81 0.850 9.658 -12.584 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.711 11.186 -11.737 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.371 10.984 -10.229 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.487 9.658 -9.067 1.00 0.00 H new ATOM 212 N GLN A 82 -4.016 10.315 -10.391 1.00 0.00 N ATOM 213 CA GLN A 82 -5.468 10.459 -10.675 1.00 0.00 C ATOM 214 C GLN A 82 -5.958 11.826 -10.181 1.00 0.00 C ATOM 215 O GLN A 82 -6.561 12.587 -10.912 1.00 0.00 O ATOM 216 CB GLN A 82 -6.215 9.324 -9.933 1.00 0.00 C ATOM 217 CG GLN A 82 -7.218 8.641 -10.865 1.00 0.00 C ATOM 218 CD GLN A 82 -8.219 7.831 -10.037 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.715 8.351 -8.947 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -8.552 6.715 -10.384 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.775 9.534 -9.781 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.657 10.393 -11.746 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.498 8.592 -9.562 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -6.735 9.730 -9.065 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.743 9.388 -11.461 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -6.695 7.987 -11.563 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.164 6.309 -11.236 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.219 6.184 -9.824 1.00 0.00 H new