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 : amide:sc= -2.39! C(o=-5.8!,f=-8.5!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -3.37 F(o=-9.4!,f=-5.8) USER MOD Single : A 75 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.2) USER MOD Single : A 82 GLN :FLIP amide:sc= -2.21! C(o=-3!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.634 -2.723 -3.580 1.00 0.00 N ATOM 62 CA VAL A 72 0.441 -1.843 -3.536 1.00 0.00 C ATOM 63 C VAL A 72 0.781 -0.478 -4.144 1.00 0.00 C ATOM 64 O VAL A 72 -0.077 0.225 -4.641 1.00 0.00 O ATOM 65 CB VAL A 72 0.029 -1.673 -2.078 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.164 -3.049 -1.440 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.125 -0.917 -1.324 1.00 0.00 C ATOM 0 HA VAL A 72 -0.375 -2.284 -4.108 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.904 -1.112 -2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.459 -2.929 -0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.942 -3.593 -1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.770 -3.608 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.831 -0.795 -0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.057 -1.480 -1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.269 0.064 -1.778 1.00 0.00 H new ATOM 77 N GLY A 73 2.031 -0.103 -4.110 1.00 0.00 N ATOM 78 CA GLY A 73 2.436 1.213 -4.684 1.00 0.00 C ATOM 79 C GLY A 73 1.799 1.398 -6.063 1.00 0.00 C ATOM 80 O GLY A 73 1.774 2.485 -6.604 1.00 0.00 O ATOM 0 H GLY A 73 2.791 -0.652 -3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.127 2.020 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.522 1.265 -4.765 1.00 0.00 H new ATOM 84 N GLY A 74 1.287 0.345 -6.639 1.00 0.00 N ATOM 85 CA GLY A 74 0.657 0.465 -7.984 1.00 0.00 C ATOM 86 C GLY A 74 -0.663 1.231 -7.874 1.00 0.00 C ATOM 87 O GLY A 74 -0.888 2.202 -8.570 1.00 0.00 O ATOM 0 H GLY A 74 1.278 -0.592 -6.237 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.332 0.982 -8.666 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.479 -0.526 -8.402 1.00 0.00 H new ATOM 91 N GLN A 75 -1.543 0.807 -7.006 1.00 0.00 N ATOM 92 CA GLN A 75 -2.842 1.512 -6.864 1.00 0.00 C ATOM 93 C GLN A 75 -2.620 2.833 -6.127 1.00 0.00 C ATOM 94 O GLN A 75 -3.293 3.814 -6.374 1.00 0.00 O ATOM 95 CB GLN A 75 -3.824 0.635 -6.080 1.00 0.00 C ATOM 96 CG GLN A 75 -4.402 -0.442 -7.004 1.00 0.00 C ATOM 97 CD GLN A 75 -3.276 -1.359 -7.487 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.922 -1.345 -8.650 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.696 -2.160 -6.637 1.00 0.00 N ATOM 0 H GLN A 75 -1.415 0.003 -6.391 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.259 1.713 -7.851 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.317 0.169 -5.235 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.628 1.247 -5.671 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.157 -1.023 -6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.898 0.023 -7.856 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.994 -2.171 -5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.944 -2.776 -6.948 1.00 0.00 H new ATOM 108 N VAL A 76 -1.675 2.871 -5.229 1.00 0.00 N ATOM 109 CA VAL A 76 -1.412 4.134 -4.487 1.00 0.00 C ATOM 110 C VAL A 76 -0.777 5.144 -5.444 1.00 0.00 C ATOM 111 O VAL A 76 -1.315 6.208 -5.686 1.00 0.00 O ATOM 112 CB VAL A 76 -0.462 3.862 -3.319 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.437 5.077 -2.391 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.947 2.637 -2.537 1.00 0.00 C ATOM 0 H VAL A 76 -1.076 2.085 -4.978 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.347 4.532 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 76 0.540 3.674 -3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.239 4.885 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.092 5.950 -2.944 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.440 5.263 -2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.269 2.445 -1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.949 2.824 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.968 1.769 -3.196 1.00 0.00 H new ATOM 124 N ASN A 77 0.359 4.820 -6.002 1.00 0.00 N ATOM 125 CA ASN A 77 1.011 5.764 -6.949 1.00 0.00 C ATOM 126 C ASN A 77 0.027 6.107 -8.064 1.00 0.00 C ATOM 127 O ASN A 77 0.118 7.138 -8.690 1.00 0.00 O ATOM 128 CB ASN A 77 2.258 5.121 -7.558 1.00 0.00 C ATOM 129 CG ASN A 77 2.947 6.131 -8.479 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.337 6.651 -9.392 1.00 0.00 O ATOM 131 ND2 ASN A 77 4.201 6.433 -8.279 1.00 0.00 N ATOM 0 H ASN A 77 0.860 3.946 -5.843 1.00 0.00 H new ATOM 0 HA ASN A 77 1.302 6.667 -6.413 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.941 4.805 -6.769 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.984 4.227 -8.119 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.667 7.105 -8.889 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.715 5.997 -7.513 1.00 0.00 H new ATOM 138 N LEU A 78 -0.916 5.249 -8.325 1.00 0.00 N ATOM 139 CA LEU A 78 -1.902 5.541 -9.404 1.00 0.00 C ATOM 140 C LEU A 78 -2.988 6.468 -8.851 1.00 0.00 C ATOM 141 O LEU A 78 -3.421 7.398 -9.504 1.00 0.00 O ATOM 142 CB LEU A 78 -2.528 4.222 -9.874 1.00 0.00 C ATOM 143 CG LEU A 78 -3.687 4.488 -10.844 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.219 5.395 -11.989 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.172 3.152 -11.415 1.00 0.00 C ATOM 0 H LEU A 78 -1.048 4.361 -7.841 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.409 6.028 -10.246 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.771 3.608 -10.363 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.889 3.658 -9.014 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.499 4.984 -10.312 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.049 5.577 -12.671 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.869 6.344 -11.582 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.406 4.910 -12.529 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.996 3.329 -12.106 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.354 2.664 -11.944 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.512 2.511 -10.602 1.00 0.00 H new ATOM 157 N LEU A 79 -3.434 6.215 -7.651 1.00 0.00 N ATOM 158 CA LEU A 79 -4.496 7.065 -7.046 1.00 0.00 C ATOM 159 C LEU A 79 -4.033 8.525 -6.967 1.00 0.00 C ATOM 160 O LEU A 79 -4.818 9.439 -7.134 1.00 0.00 O ATOM 161 CB LEU A 79 -4.809 6.549 -5.633 1.00 0.00 C ATOM 162 CG LEU A 79 -6.190 7.065 -5.172 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.296 6.113 -5.654 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.226 7.143 -3.639 1.00 0.00 C ATOM 0 H LEU A 79 -3.106 5.451 -7.061 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.390 7.015 -7.668 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.798 5.459 -5.625 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.038 6.880 -4.938 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.356 8.055 -5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.266 6.485 -5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.280 6.058 -6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.128 5.120 -5.238 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.201 7.507 -3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.052 6.152 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.450 7.825 -3.291 1.00 0.00 H new ATOM 176 N ILE A 80 -2.772 8.762 -6.708 1.00 0.00 N ATOM 177 CA ILE A 80 -2.288 10.166 -6.613 1.00 0.00 C ATOM 178 C ILE A 80 -2.089 10.722 -8.035 1.00 0.00 C ATOM 179 O ILE A 80 -2.570 11.790 -8.361 1.00 0.00 O ATOM 180 CB ILE A 80 -0.987 10.191 -5.782 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.752 11.586 -5.176 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.210 9.794 -6.634 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.719 12.660 -6.267 1.00 0.00 C ATOM 0 H ILE A 80 -2.062 8.045 -6.559 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.015 10.802 -6.108 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.098 9.468 -4.973 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.542 11.813 -4.461 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.188 11.593 -4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.114 9.819 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.062 8.786 -7.022 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.312 10.492 -7.465 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.552 13.636 -5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.088 12.443 -6.967 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.670 12.667 -6.800 1.00 0.00 H new ATOM 195 N GLN A 81 -1.410 10.002 -8.895 1.00 0.00 N ATOM 196 CA GLN A 81 -1.219 10.493 -10.288 1.00 0.00 C ATOM 197 C GLN A 81 -2.598 10.708 -10.932 1.00 0.00 C ATOM 198 O GLN A 81 -2.713 11.291 -11.992 1.00 0.00 O ATOM 199 CB GLN A 81 -0.424 9.428 -11.085 1.00 0.00 C ATOM 200 CG GLN A 81 1.027 9.878 -11.305 1.00 0.00 C ATOM 201 CD GLN A 81 1.794 9.913 -9.982 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.416 9.151 -8.998 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.753 10.645 -9.845 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.983 9.099 -8.690 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.669 11.434 -10.290 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.437 8.480 -10.547 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.905 9.254 -12.048 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.522 9.198 -11.999 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.040 10.867 -11.764 1.00 0.00 H new ATOM 0 HE21 GLN A 81 3.052 11.244 -10.615 1.00 0.00 H new ATOM 0 HE22 GLN A 81 3.260 10.661 -8.960 1.00 0.00 H new ATOM 212 N GLN A 82 -3.641 10.224 -10.309 1.00 0.00 N ATOM 213 CA GLN A 82 -5.003 10.376 -10.887 1.00 0.00 C ATOM 214 C GLN A 82 -5.627 11.699 -10.404 1.00 0.00 C ATOM 215 O GLN A 82 -6.057 12.512 -11.198 1.00 0.00 O ATOM 216 CB GLN A 82 -5.831 9.141 -10.446 1.00 0.00 C ATOM 217 CG GLN A 82 -7.283 9.504 -10.123 1.00 0.00 C ATOM 218 CD GLN A 82 -7.913 10.240 -11.309 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.418 11.430 -11.130 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -7.943 9.728 -12.410 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.604 9.727 -9.419 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.977 10.420 -11.976 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.813 8.392 -11.238 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.367 8.689 -9.569 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.852 8.601 -9.901 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.321 10.132 -9.233 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.549 8.798 -12.551 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.363 10.228 -13.194 1.00 0.00 H new