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= -3.09! C(o=-11!,f=-11!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -7.66! C(o=-19!,f=-11!) USER MOD Single : A 75 GLN :FLIP amide:sc= -1.72 F(o=-2.9!,f=-1.7) USER MOD Single : A 82 GLN : amide:sc= -2.38! C(o=-2.4!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.406 -2.633 -3.934 1.00 0.00 N ATOM 62 CA VAL A 72 0.296 -1.702 -3.622 1.00 0.00 C ATOM 63 C VAL A 72 0.601 -0.323 -4.211 1.00 0.00 C ATOM 64 O VAL A 72 -0.267 0.342 -4.743 1.00 0.00 O ATOM 65 CB VAL A 72 0.165 -1.601 -2.106 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.077 -2.994 -1.519 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.458 -1.023 -1.523 1.00 0.00 C ATOM 0 HA VAL A 72 -0.636 -2.068 -4.053 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.673 -0.951 -1.856 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.170 -2.921 -0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.995 -3.410 -1.935 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.762 -3.644 -1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.367 -0.950 -0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.294 -1.676 -1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.634 -0.032 -1.940 1.00 0.00 H new ATOM 77 N GLY A 73 1.834 0.109 -4.122 1.00 0.00 N ATOM 78 CA GLY A 73 2.206 1.445 -4.677 1.00 0.00 C ATOM 79 C GLY A 73 1.593 1.614 -6.065 1.00 0.00 C ATOM 80 O GLY A 73 1.462 2.712 -6.567 1.00 0.00 O ATOM 0 H GLY A 73 2.599 -0.407 -3.688 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.854 2.236 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.291 1.537 -4.734 1.00 0.00 H new ATOM 84 N GLY A 74 1.209 0.535 -6.687 1.00 0.00 N ATOM 85 CA GLY A 74 0.597 0.638 -8.040 1.00 0.00 C ATOM 86 C GLY A 74 -0.726 1.395 -7.933 1.00 0.00 C ATOM 87 O GLY A 74 -1.002 2.292 -8.704 1.00 0.00 O ATOM 0 H GLY A 74 1.292 -0.412 -6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.273 1.156 -8.720 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.429 -0.356 -8.454 1.00 0.00 H new ATOM 91 N GLN A 75 -1.547 1.045 -6.979 1.00 0.00 N ATOM 92 CA GLN A 75 -2.847 1.747 -6.824 1.00 0.00 C ATOM 93 C GLN A 75 -2.627 3.065 -6.080 1.00 0.00 C ATOM 94 O GLN A 75 -3.190 4.080 -6.431 1.00 0.00 O ATOM 95 CB GLN A 75 -3.820 0.864 -6.034 1.00 0.00 C ATOM 96 CG GLN A 75 -4.374 -0.241 -6.940 1.00 0.00 C ATOM 97 CD GLN A 75 -3.255 -1.222 -7.292 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.518 -1.002 -8.346 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -3.049 -2.199 -6.599 1.00 0.00 N flip ATOM 0 H GLN A 75 -1.371 0.303 -6.302 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.268 1.952 -7.808 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.311 0.423 -5.177 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.638 1.469 -5.642 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.186 -0.765 -6.437 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.790 0.194 -7.849 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.625 -2.371 -5.775 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.300 -2.847 -6.841 1.00 0.00 H new ATOM 108 N VAL A 76 -1.810 3.064 -5.059 1.00 0.00 N ATOM 109 CA VAL A 76 -1.569 4.331 -4.313 1.00 0.00 C ATOM 110 C VAL A 76 -1.006 5.371 -5.281 1.00 0.00 C ATOM 111 O VAL A 76 -1.524 6.465 -5.404 1.00 0.00 O ATOM 112 CB VAL A 76 -0.571 4.086 -3.177 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.634 5.244 -2.179 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.925 2.781 -2.461 1.00 0.00 C ATOM 0 H VAL A 76 -1.304 2.248 -4.713 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.505 4.691 -3.885 1.00 0.00 H new ATOM 0 HB VAL A 76 0.436 4.016 -3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.077 5.068 -1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.383 6.176 -2.686 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.641 5.315 -1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.215 2.606 -1.652 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.932 2.853 -2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.880 1.954 -3.169 1.00 0.00 H new ATOM 124 N ASN A 77 0.042 5.037 -5.982 1.00 0.00 N ATOM 125 CA ASN A 77 0.615 6.007 -6.950 1.00 0.00 C ATOM 126 C ASN A 77 -0.475 6.388 -7.949 1.00 0.00 C ATOM 127 O ASN A 77 -0.798 7.545 -8.128 1.00 0.00 O ATOM 128 CB ASN A 77 1.792 5.371 -7.692 1.00 0.00 C ATOM 129 CG ASN A 77 2.285 6.329 -8.779 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.813 6.292 -9.899 1.00 0.00 O ATOM 131 ND2 ASN A 77 3.220 7.195 -8.494 1.00 0.00 N ATOM 0 H ASN A 77 0.522 4.139 -5.926 1.00 0.00 H new ATOM 0 HA ASN A 77 0.972 6.892 -6.423 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.599 5.149 -6.994 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.487 4.424 -8.137 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.554 7.840 -9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.617 7.227 -7.555 1.00 0.00 H new ATOM 138 N LEU A 78 -1.057 5.413 -8.589 1.00 0.00 N ATOM 139 CA LEU A 78 -2.139 5.703 -9.569 1.00 0.00 C ATOM 140 C LEU A 78 -3.171 6.626 -8.917 1.00 0.00 C ATOM 141 O LEU A 78 -3.800 7.435 -9.572 1.00 0.00 O ATOM 142 CB LEU A 78 -2.810 4.384 -9.974 1.00 0.00 C ATOM 143 CG LEU A 78 -3.804 4.613 -11.129 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.065 4.612 -12.473 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.849 3.488 -11.133 1.00 0.00 C ATOM 0 H LEU A 78 -0.829 4.425 -8.475 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.725 6.189 -10.452 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.052 3.662 -10.277 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.332 3.957 -9.117 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.292 5.577 -10.988 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.779 4.775 -13.281 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.321 5.409 -12.480 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.569 3.652 -12.615 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.553 3.648 -11.949 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.350 2.528 -11.267 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.387 3.488 -10.185 1.00 0.00 H new ATOM 157 N LEU A 79 -3.355 6.503 -7.632 1.00 0.00 N ATOM 158 CA LEU A 79 -4.347 7.357 -6.930 1.00 0.00 C ATOM 159 C LEU A 79 -3.922 8.828 -6.991 1.00 0.00 C ATOM 160 O LEU A 79 -4.640 9.669 -7.487 1.00 0.00 O ATOM 161 CB LEU A 79 -4.444 6.910 -5.461 1.00 0.00 C ATOM 162 CG LEU A 79 -5.796 7.340 -4.857 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.875 6.300 -5.182 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.662 7.456 -3.333 1.00 0.00 C ATOM 0 H LEU A 79 -2.856 5.842 -7.036 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.317 7.253 -7.416 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.337 5.827 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.627 7.346 -4.887 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.080 8.302 -5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.825 6.614 -4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.980 6.210 -6.263 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.588 5.335 -4.764 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.618 7.760 -2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.370 6.491 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -4.903 8.200 -3.090 1.00 0.00 H new ATOM 176 N ILE A 80 -2.770 9.149 -6.465 1.00 0.00 N ATOM 177 CA ILE A 80 -2.323 10.570 -6.464 1.00 0.00 C ATOM 178 C ILE A 80 -1.906 11.007 -7.878 1.00 0.00 C ATOM 179 O ILE A 80 -1.891 12.177 -8.187 1.00 0.00 O ATOM 180 CB ILE A 80 -1.161 10.720 -5.456 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.364 12.034 -5.707 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.247 9.488 -5.532 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.813 11.822 -6.676 1.00 0.00 C ATOM 0 H ILE A 80 -2.121 8.489 -6.037 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.143 11.220 -6.160 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.575 10.785 -4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.034 12.792 -6.112 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.013 12.416 -4.758 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.571 9.597 -4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.821 8.594 -5.290 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.159 9.398 -6.540 1.00 0.00 H new ATOM 0 HD11 ILE A 80 1.339 12.765 -6.821 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.499 11.084 -6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 80 0.435 11.466 -7.635 1.00 0.00 H new ATOM 195 N GLN A 81 -1.571 10.088 -8.744 1.00 0.00 N ATOM 196 CA GLN A 81 -1.168 10.483 -10.122 1.00 0.00 C ATOM 197 C GLN A 81 -2.402 10.981 -10.890 1.00 0.00 C ATOM 198 O GLN A 81 -2.361 12.000 -11.552 1.00 0.00 O ATOM 199 CB GLN A 81 -0.562 9.253 -10.836 1.00 0.00 C ATOM 200 CG GLN A 81 0.971 9.297 -10.798 1.00 0.00 C ATOM 201 CD GLN A 81 1.463 9.625 -9.388 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.245 8.779 -8.423 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.059 10.662 -9.166 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.559 9.085 -8.557 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.428 11.282 -10.083 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.915 8.339 -10.358 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.903 9.224 -11.871 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.376 8.337 -11.117 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.337 10.046 -11.500 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.229 11.324 -9.923 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.388 10.869 -8.223 1.00 0.00 H new ATOM 212 N GLN A 82 -3.495 10.263 -10.821 1.00 0.00 N ATOM 213 CA GLN A 82 -4.723 10.689 -11.567 1.00 0.00 C ATOM 214 C GLN A 82 -5.610 11.560 -10.666 1.00 0.00 C ATOM 215 O GLN A 82 -6.318 12.430 -11.133 1.00 0.00 O ATOM 216 CB GLN A 82 -5.484 9.434 -12.046 1.00 0.00 C ATOM 217 CG GLN A 82 -6.423 8.898 -10.948 1.00 0.00 C ATOM 218 CD GLN A 82 -7.758 9.649 -10.995 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.372 9.753 -12.038 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.234 10.181 -9.904 1.00 0.00 N ATOM 0 H GLN A 82 -3.592 9.402 -10.282 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.441 11.284 -12.436 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.063 9.675 -12.937 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -4.771 8.659 -12.329 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.591 7.830 -11.089 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.960 9.021 -9.969 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.719 10.094 -9.028 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.121 10.684 -9.927 1.00 0.00 H new