USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=0 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= -6.66! C(o=-20!,f=-9.1!) USER MOD Set 1.2: A 81 GLN : amide:sc= -13.8! C(o=-20!,f=-9.1!) USER MOD Single : A 75 GLN : amide:sc= -3.98! K(o=-4!,f=-2.3) USER MOD Single : A 82 GLN : amide:sc= -3.98! K(o=-4!,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.604 -2.917 -4.325 1.00 0.00 N ATOM 62 CA VAL A 72 0.390 -2.099 -4.104 1.00 0.00 C ATOM 63 C VAL A 72 0.749 -0.617 -4.227 1.00 0.00 C ATOM 64 O VAL A 72 -0.070 0.206 -4.597 1.00 0.00 O ATOM 65 CB VAL A 72 -0.135 -2.389 -2.705 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.444 -3.884 -2.578 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.927 -2.000 -1.674 1.00 0.00 C ATOM 0 HA VAL A 72 -0.372 -2.341 -4.844 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.043 -1.813 -2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.820 -4.094 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.197 -4.164 -3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.465 -4.460 -2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.553 -2.207 -0.671 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.834 -2.579 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.151 -0.937 -1.766 1.00 0.00 H new ATOM 77 N GLY A 73 1.973 -0.267 -3.926 1.00 0.00 N ATOM 78 CA GLY A 73 2.390 1.159 -4.032 1.00 0.00 C ATOM 79 C GLY A 73 1.936 1.716 -5.379 1.00 0.00 C ATOM 80 O GLY A 73 1.813 2.911 -5.560 1.00 0.00 O ATOM 0 H GLY A 73 2.700 -0.909 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.953 1.739 -3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.473 1.242 -3.937 1.00 0.00 H new ATOM 84 N GLY A 74 1.676 0.856 -6.324 1.00 0.00 N ATOM 85 CA GLY A 74 1.220 1.334 -7.656 1.00 0.00 C ATOM 86 C GLY A 74 -0.250 1.735 -7.562 1.00 0.00 C ATOM 87 O GLY A 74 -0.669 2.721 -8.132 1.00 0.00 O ATOM 0 H GLY A 74 1.760 -0.156 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.822 2.183 -7.978 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.350 0.550 -8.402 1.00 0.00 H new ATOM 91 N GLN A 75 -1.036 0.992 -6.831 1.00 0.00 N ATOM 92 CA GLN A 75 -2.467 1.360 -6.694 1.00 0.00 C ATOM 93 C GLN A 75 -2.528 2.702 -5.971 1.00 0.00 C ATOM 94 O GLN A 75 -3.377 3.530 -6.238 1.00 0.00 O ATOM 95 CB GLN A 75 -3.211 0.286 -5.890 1.00 0.00 C ATOM 96 CG GLN A 75 -3.589 -0.875 -6.814 1.00 0.00 C ATOM 97 CD GLN A 75 -2.322 -1.469 -7.432 1.00 0.00 C ATOM 98 OE1 GLN A 75 -1.844 -2.498 -6.998 1.00 0.00 O ATOM 99 NE2 GLN A 75 -1.752 -0.860 -8.436 1.00 0.00 N ATOM 0 H GLN A 75 -0.749 0.153 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.942 1.434 -7.672 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.583 -0.074 -5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.107 0.711 -5.438 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.126 -1.640 -6.253 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.260 -0.525 -7.599 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.152 0.004 -8.802 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.907 -1.248 -8.855 1.00 0.00 H new ATOM 108 N VAL A 76 -1.607 2.933 -5.076 1.00 0.00 N ATOM 109 CA VAL A 76 -1.582 4.233 -4.358 1.00 0.00 C ATOM 110 C VAL A 76 -1.040 5.287 -5.326 1.00 0.00 C ATOM 111 O VAL A 76 -1.612 6.351 -5.503 1.00 0.00 O ATOM 112 CB VAL A 76 -0.668 4.121 -3.131 1.00 0.00 C ATOM 113 CG1 VAL A 76 -1.000 5.233 -2.133 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.884 2.761 -2.467 1.00 0.00 C ATOM 0 H VAL A 76 -0.872 2.276 -4.813 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.580 4.511 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 76 0.372 4.219 -3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.348 5.148 -1.264 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.850 6.203 -2.606 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -2.039 5.140 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.237 2.675 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.925 2.668 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.644 1.968 -3.175 1.00 0.00 H new ATOM 124 N ASN A 77 0.052 4.982 -5.977 1.00 0.00 N ATOM 125 CA ASN A 77 0.623 5.941 -6.953 1.00 0.00 C ATOM 126 C ASN A 77 -0.459 6.259 -7.986 1.00 0.00 C ATOM 127 O ASN A 77 -0.568 7.359 -8.474 1.00 0.00 O ATOM 128 CB ASN A 77 1.840 5.302 -7.639 1.00 0.00 C ATOM 129 CG ASN A 77 2.719 6.390 -8.257 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.986 6.371 -9.442 1.00 0.00 O ATOM 131 ND2 ASN A 77 3.185 7.343 -7.498 1.00 0.00 N ATOM 0 H ASN A 77 0.569 4.109 -5.871 1.00 0.00 H new ATOM 0 HA ASN A 77 0.945 6.856 -6.456 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.415 4.725 -6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.510 4.607 -8.411 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.774 8.073 -7.899 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.960 7.358 -6.503 1.00 0.00 H new ATOM 138 N LEU A 78 -1.271 5.296 -8.306 1.00 0.00 N ATOM 139 CA LEU A 78 -2.357 5.535 -9.291 1.00 0.00 C ATOM 140 C LEU A 78 -3.365 6.508 -8.685 1.00 0.00 C ATOM 141 O LEU A 78 -3.915 7.351 -9.365 1.00 0.00 O ATOM 142 CB LEU A 78 -3.036 4.191 -9.610 1.00 0.00 C ATOM 143 CG LEU A 78 -4.348 4.396 -10.381 1.00 0.00 C ATOM 144 CD1 LEU A 78 -4.081 5.190 -11.661 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.929 3.026 -10.746 1.00 0.00 C ATOM 0 H LEU A 78 -1.230 4.350 -7.927 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.958 5.963 -10.211 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.360 3.570 -10.198 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.237 3.654 -8.683 1.00 0.00 H new ATOM 0 HG LEU A 78 -5.053 4.948 -9.759 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -5.016 5.332 -12.203 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.659 6.162 -11.405 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.377 4.643 -12.288 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.861 3.161 -11.294 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.217 2.483 -11.368 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.122 2.458 -9.836 1.00 0.00 H new ATOM 157 N LEU A 79 -3.619 6.398 -7.412 1.00 0.00 N ATOM 158 CA LEU A 79 -4.597 7.309 -6.779 1.00 0.00 C ATOM 159 C LEU A 79 -4.131 8.757 -6.925 1.00 0.00 C ATOM 160 O LEU A 79 -4.921 9.645 -7.175 1.00 0.00 O ATOM 161 CB LEU A 79 -4.734 6.952 -5.296 1.00 0.00 C ATOM 162 CG LEU A 79 -5.748 7.880 -4.611 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.095 7.840 -5.352 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.940 7.413 -3.167 1.00 0.00 C ATOM 0 H LEU A 79 -3.190 5.716 -6.787 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.564 7.200 -7.270 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -5.054 5.915 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.765 7.037 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 79 -5.375 8.904 -4.629 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.804 8.503 -4.855 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.953 8.167 -6.382 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.484 6.822 -5.345 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.658 8.063 -2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.313 6.389 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -4.986 7.454 -2.641 1.00 0.00 H new ATOM 176 N ILE A 80 -2.857 9.022 -6.775 1.00 0.00 N ATOM 177 CA ILE A 80 -2.386 10.427 -6.914 1.00 0.00 C ATOM 178 C ILE A 80 -2.121 10.728 -8.400 1.00 0.00 C ATOM 179 O ILE A 80 -2.599 11.704 -8.925 1.00 0.00 O ATOM 180 CB ILE A 80 -1.128 10.635 -6.042 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.883 12.134 -5.783 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.101 10.009 -6.691 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.657 12.905 -7.090 1.00 0.00 C ATOM 0 H ILE A 80 -2.134 8.334 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.147 11.124 -6.565 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.303 10.139 -5.088 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.737 12.557 -5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -0.015 12.254 -5.134 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.971 10.171 -6.055 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.060 8.939 -6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.273 10.469 -7.664 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.488 13.958 -6.866 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.213 12.499 -7.606 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.536 12.806 -7.727 1.00 0.00 H new ATOM 195 N GLN A 81 -1.385 9.896 -9.087 1.00 0.00 N ATOM 196 CA GLN A 81 -1.105 10.152 -10.537 1.00 0.00 C ATOM 197 C GLN A 81 -2.394 10.558 -11.267 1.00 0.00 C ATOM 198 O GLN A 81 -2.357 11.315 -12.215 1.00 0.00 O ATOM 199 CB GLN A 81 -0.518 8.874 -11.182 1.00 0.00 C ATOM 200 CG GLN A 81 1.022 8.870 -11.111 1.00 0.00 C ATOM 201 CD GLN A 81 1.511 9.414 -9.764 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.983 10.530 -9.683 1.00 0.00 O ATOM 203 NE2 GLN A 81 1.417 8.670 -8.701 1.00 0.00 N ATOM 0 H GLN A 81 -0.963 9.048 -8.709 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.386 10.967 -10.621 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.910 7.994 -10.673 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.837 8.809 -12.222 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.394 7.855 -11.254 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.429 9.475 -11.921 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.021 7.733 -8.768 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.740 9.024 -7.800 1.00 0.00 H new ATOM 212 N GLN A 82 -3.530 10.055 -10.854 1.00 0.00 N ATOM 213 CA GLN A 82 -4.805 10.418 -11.552 1.00 0.00 C ATOM 214 C GLN A 82 -5.477 11.594 -10.839 1.00 0.00 C ATOM 215 O GLN A 82 -6.171 12.382 -11.450 1.00 0.00 O ATOM 216 CB GLN A 82 -5.752 9.206 -11.554 1.00 0.00 C ATOM 217 CG GLN A 82 -6.233 8.872 -10.117 1.00 0.00 C ATOM 218 CD GLN A 82 -7.665 9.382 -9.883 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.453 8.719 -9.238 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.039 10.528 -10.382 1.00 0.00 N ATOM 0 H GLN A 82 -3.632 9.412 -10.069 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.580 10.707 -12.579 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.612 9.414 -12.190 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.242 8.342 -11.980 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.197 7.794 -9.959 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.559 9.324 -9.390 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.381 11.088 -10.924 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.990 10.864 -10.230 1.00 0.00 H new