USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 Single : A 1 GLU N :NH3+ 158:sc= -0.119 (180deg=-0.899) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0216 K(o=-0.022,f=-1.4!) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0856) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.180 -11.546 8.621 1.00 1.00 N ATOM 2 CA GLU A 1 -7.746 -10.168 8.621 1.00 1.00 C ATOM 3 C GLU A 1 -6.614 -9.147 8.612 1.00 1.00 C ATOM 4 O GLU A 1 -6.670 -8.142 9.321 1.00 1.00 O ATOM 5 CB GLU A 1 -8.612 -9.977 9.869 1.00 1.00 C ATOM 6 CG GLU A 1 -7.782 -10.278 11.119 1.00 1.00 C ATOM 7 CD GLU A 1 -8.634 -10.088 12.370 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.749 -9.610 12.239 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.162 -10.434 13.440 1.00 1.00 O ATOM 0 H1 GLU A 1 -7.887 -12.212 8.994 1.00 1.00 H new ATOM 0 H2 GLU A 1 -6.927 -11.818 7.649 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.330 -11.572 9.220 1.00 1.00 H new ATOM 0 HA GLU A 1 -8.359 -10.024 7.731 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -8.991 -8.956 9.909 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -9.478 -10.637 9.828 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -7.405 -11.300 11.078 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -6.914 -9.619 11.157 1.00 1.00 H new ATOM 18 N LEU A 2 -5.588 -9.413 7.811 1.00 1.00 N ATOM 19 CA LEU A 2 -4.443 -8.514 7.724 1.00 1.00 C ATOM 20 C LEU A 2 -4.778 -7.302 6.861 1.00 1.00 C ATOM 21 O LEU A 2 -5.165 -7.441 5.701 1.00 1.00 O ATOM 22 CB LEU A 2 -3.250 -9.251 7.108 1.00 1.00 C ATOM 23 CG LEU A 2 -2.837 -10.436 7.995 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.789 -11.270 7.253 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.243 -9.933 9.323 1.00 1.00 C ATOM 0 H LEU A 2 -5.525 -10.239 7.216 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.193 -8.178 8.730 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -3.510 -9.608 6.111 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -2.411 -8.565 6.992 1.00 1.00 H new ATOM 0 HG LEU A 2 -3.716 -11.043 8.213 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.489 -12.114 7.874 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -2.213 -11.639 6.319 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.918 -10.651 7.037 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.956 -10.785 9.939 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.365 -9.320 9.120 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.987 -9.337 9.852 1.00 1.00 H new ATOM 37 N TYR A 3 -4.616 -6.113 7.434 1.00 1.00 N ATOM 38 CA TYR A 3 -4.894 -4.875 6.712 1.00 1.00 C ATOM 39 C TYR A 3 -3.721 -4.508 5.808 1.00 1.00 C ATOM 40 O TYR A 3 -2.563 -4.614 6.209 1.00 1.00 O ATOM 41 CB TYR A 3 -5.148 -3.740 7.705 1.00 1.00 C ATOM 42 CG TYR A 3 -5.396 -2.456 6.948 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.632 -2.241 6.331 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.389 -1.487 6.856 1.00 1.00 C ATOM 45 CE1 TYR A 3 -6.863 -1.058 5.619 1.00 1.00 C ATOM 46 CE2 TYR A 3 -4.621 -0.303 6.149 1.00 1.00 C ATOM 47 CZ TYR A 3 -5.858 -0.087 5.528 1.00 1.00 C ATOM 48 OH TYR A 3 -6.087 1.077 4.823 1.00 1.00 O ATOM 0 H TYR A 3 -4.295 -5.980 8.393 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.780 -5.026 6.096 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.007 -3.977 8.333 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -4.291 -3.624 8.368 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -7.409 -2.988 6.404 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -3.434 -1.654 7.331 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.817 -0.894 5.140 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -3.846 0.446 6.082 1.00 1.00 H new ATOM 0 HH TYR A 3 -5.288 1.644 4.859 1.00 1.00 H new ATOM 58 N GLU A 4 -4.024 -4.082 4.587 1.00 1.00 N ATOM 59 CA GLU A 4 -2.972 -3.709 3.648 1.00 1.00 C ATOM 60 C GLU A 4 -2.354 -2.371 4.041 1.00 1.00 C ATOM 61 O GLU A 4 -3.038 -1.348 4.097 1.00 1.00 O ATOM 62 CB GLU A 4 -3.529 -3.622 2.226 1.00 1.00 C ATOM 63 CG GLU A 4 -3.895 -5.024 1.734 1.00 1.00 C ATOM 64 CD GLU A 4 -4.498 -4.940 0.335 1.00 1.00 C ATOM 65 OE1 GLU A 4 -4.616 -3.835 -0.169 1.00 1.00 O ATOM 66 OE2 GLU A 4 -4.827 -5.979 -0.213 1.00 1.00 O ATOM 0 H GLU A 4 -4.974 -3.987 4.228 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.201 -4.478 3.680 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -4.408 -2.978 2.207 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -2.790 -3.173 1.562 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -3.008 -5.658 1.720 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -4.606 -5.486 2.419 1.00 1.00 H new ATOM 73 N ASN A 5 -1.048 -2.385 4.305 1.00 1.00 N ATOM 74 CA ASN A 5 -0.328 -1.171 4.692 1.00 1.00 C ATOM 75 C ASN A 5 0.400 -0.567 3.494 1.00 1.00 C ATOM 76 O ASN A 5 1.432 -1.083 3.062 1.00 1.00 O ATOM 77 CB ASN A 5 0.694 -1.495 5.782 1.00 1.00 C ATOM 78 CG ASN A 5 1.295 -0.205 6.328 1.00 1.00 C ATOM 79 OD1 ASN A 5 0.660 0.850 6.271 1.00 1.00 O ATOM 80 ND2 ASN A 5 2.487 -0.221 6.858 1.00 1.00 N ATOM 0 H ASN A 5 -0.467 -3.222 4.258 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.056 -0.452 5.067 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.216 -2.053 6.587 1.00 1.00 H new ATOM 0 HB3 ASN A 5 1.481 -2.131 5.377 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.893 0.639 7.225 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.012 -1.094 6.905 1.00 1.00 H new ATOM 87 N LYS A 6 -0.136 0.529 2.969 1.00 1.00 N ATOM 88 CA LYS A 6 0.478 1.198 1.829 1.00 1.00 C ATOM 89 C LYS A 6 1.821 1.792 2.239 1.00 1.00 C ATOM 90 O LYS A 6 2.020 2.125 3.409 1.00 1.00 O ATOM 91 CB LYS A 6 -0.434 2.328 1.332 1.00 1.00 C ATOM 92 CG LYS A 6 -1.595 1.743 0.525 1.00 1.00 C ATOM 93 CD LYS A 6 -2.595 2.857 0.206 1.00 1.00 C ATOM 94 CE LYS A 6 -3.857 2.260 -0.424 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.537 1.753 -1.788 1.00 1.00 N ATOM 0 H LYS A 6 -0.989 0.971 3.312 1.00 1.00 H new ATOM 0 HA LYS A 6 0.625 0.468 1.033 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.818 2.896 2.179 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.136 3.022 0.715 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.224 1.295 -0.397 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.084 0.950 1.090 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.853 3.397 1.117 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.144 3.578 -0.476 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.238 1.449 0.197 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.641 3.015 -0.479 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.414 1.456 -2.263 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.082 2.507 -2.341 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.891 0.941 -1.714 1.00 1.00 H new ATOM 109 N PRO A 7 2.739 1.965 1.323 1.00 1.00 N ATOM 110 CA PRO A 7 4.056 2.563 1.636 1.00 1.00 C ATOM 111 C PRO A 7 3.950 4.074 1.492 1.00 1.00 C ATOM 112 O PRO A 7 2.959 4.666 1.918 1.00 1.00 O ATOM 113 CB PRO A 7 4.935 1.950 0.557 1.00 1.00 C ATOM 114 CG PRO A 7 4.053 2.020 -0.635 1.00 1.00 C ATOM 115 CD PRO A 7 2.658 1.629 -0.117 1.00 1.00 C ATOM 0 HA PRO A 7 4.434 2.379 2.642 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.858 2.511 0.415 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.219 0.925 0.795 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.049 3.022 -1.065 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.390 1.339 -1.417 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.868 2.188 -0.619 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.449 0.571 -0.275 1.00 1.00 H new ATOM 123 N ARG A 8 4.924 4.700 0.846 1.00 1.00 N ATOM 124 CA ARG A 8 4.837 6.133 0.625 1.00 1.00 C ATOM 125 C ARG A 8 3.964 6.365 -0.598 1.00 1.00 C ATOM 126 O ARG A 8 2.766 6.606 -0.479 1.00 1.00 O ATOM 127 CB ARG A 8 6.230 6.743 0.420 1.00 1.00 C ATOM 128 CG ARG A 8 6.104 8.263 0.287 1.00 1.00 C ATOM 129 CD ARG A 8 7.478 8.877 0.013 1.00 1.00 C ATOM 130 NE ARG A 8 8.342 8.731 1.178 1.00 1.00 N ATOM 131 CZ ARG A 8 9.582 9.209 1.177 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.044 9.823 0.122 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.336 9.070 2.233 1.00 1.00 N ATOM 0 H ARG A 8 5.762 4.251 0.475 1.00 1.00 H new ATOM 0 HA ARG A 8 4.400 6.618 1.498 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.876 6.493 1.261 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.694 6.326 -0.474 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.417 8.510 -0.523 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.684 8.683 1.201 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.935 8.391 -0.849 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.368 9.932 -0.236 1.00 1.00 H new ATOM 0 HE ARG A 8 7.989 8.254 2.008 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.453 9.936 -0.702 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.996 10.190 0.121 1.00 1.00 H new ATOM 0 HH21 ARG A 8 9.974 8.594 3.059 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.288 9.437 2.232 1.00 1.00 H new ATOM 147 N ARG A 9 4.573 6.242 -1.775 1.00 1.00 N ATOM 148 CA ARG A 9 3.854 6.375 -3.037 1.00 1.00 C ATOM 149 C ARG A 9 3.555 4.966 -3.567 1.00 1.00 C ATOM 150 O ARG A 9 4.466 4.299 -4.055 1.00 1.00 O ATOM 151 CB ARG A 9 4.710 7.142 -4.057 1.00 1.00 C ATOM 152 CG ARG A 9 4.608 8.648 -3.792 1.00 1.00 C ATOM 153 CD ARG A 9 5.614 9.397 -4.667 1.00 1.00 C ATOM 154 NE ARG A 9 5.442 10.836 -4.503 1.00 1.00 N ATOM 155 CZ ARG A 9 6.243 11.701 -5.116 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.208 11.269 -5.882 1.00 1.00 N ATOM 157 NH2 ARG A 9 6.065 12.983 -4.950 1.00 1.00 N ATOM 0 H ARG A 9 5.569 6.049 -1.880 1.00 1.00 H new ATOM 0 HA ARG A 9 2.927 6.928 -2.881 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.749 6.821 -3.988 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.374 6.918 -5.069 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.597 8.996 -4.004 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.802 8.855 -2.740 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.630 9.110 -4.395 1.00 1.00 H new ATOM 0 HD3 ARG A 9 5.475 9.122 -5.713 1.00 1.00 H new ATOM 0 HE ARG A 9 4.692 11.185 -3.906 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.347 10.267 -6.010 1.00 1.00 H new ATOM 0 HH12 ARG A 9 7.822 11.934 -6.352 1.00 1.00 H new ATOM 0 HH21 ARG A 9 5.312 13.320 -4.350 1.00 1.00 H new ATOM 0 HH22 ARG A 9 6.679 13.648 -5.420 1.00 1.00 H new ATOM 171 N PRO A 10 2.338 4.475 -3.477 1.00 1.00 N ATOM 172 CA PRO A 10 2.024 3.101 -3.958 1.00 1.00 C ATOM 173 C PRO A 10 2.540 2.874 -5.381 1.00 1.00 C ATOM 174 O PRO A 10 2.950 3.819 -6.057 1.00 1.00 O ATOM 175 CB PRO A 10 0.490 3.013 -3.892 1.00 1.00 C ATOM 176 CG PRO A 10 0.079 4.038 -2.880 1.00 1.00 C ATOM 177 CD PRO A 10 1.136 5.145 -2.928 1.00 1.00 C ATOM 0 HA PRO A 10 2.506 2.332 -3.354 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.042 3.218 -4.864 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.166 2.015 -3.596 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.910 4.435 -3.110 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.022 3.599 -1.884 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.817 5.973 -3.561 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.327 5.557 -1.937 1.00 1.00 H new ATOM 185 N TYR A 11 2.525 1.621 -5.824 1.00 1.00 N ATOM 186 CA TYR A 11 3.001 1.290 -7.164 1.00 1.00 C ATOM 187 C TYR A 11 2.058 1.843 -8.229 1.00 1.00 C ATOM 188 O TYR A 11 1.815 1.198 -9.249 1.00 1.00 O ATOM 189 CB TYR A 11 3.118 -0.226 -7.323 1.00 1.00 C ATOM 190 CG TYR A 11 4.143 -0.754 -6.348 1.00 1.00 C ATOM 191 CD1 TYR A 11 3.769 -1.099 -5.049 1.00 1.00 C ATOM 192 CD2 TYR A 11 5.476 -0.891 -6.754 1.00 1.00 C ATOM 193 CE1 TYR A 11 4.729 -1.582 -4.150 1.00 1.00 C ATOM 194 CE2 TYR A 11 6.438 -1.371 -5.858 1.00 1.00 C ATOM 195 CZ TYR A 11 6.064 -1.718 -4.554 1.00 1.00 C ATOM 196 OH TYR A 11 7.005 -2.199 -3.669 1.00 1.00 O ATOM 0 H TYR A 11 2.192 0.824 -5.281 1.00 1.00 H new ATOM 0 HA TYR A 11 3.983 1.746 -7.295 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.152 -0.697 -7.143 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.409 -0.475 -8.344 1.00 1.00 H new ATOM 0 HD1 TYR A 11 2.741 -0.994 -4.737 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.762 -0.626 -7.761 1.00 1.00 H new ATOM 0 HE1 TYR A 11 4.440 -1.850 -3.144 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.466 -1.474 -6.172 1.00 1.00 H new ATOM 0 HH TYR A 11 7.880 -2.232 -4.108 1.00 1.00 H new ATOM 206 N ILE A 12 1.536 3.043 -7.995 1.00 1.00 N ATOM 207 CA ILE A 12 0.628 3.671 -8.948 1.00 1.00 C ATOM 208 C ILE A 12 1.428 4.359 -10.050 1.00 1.00 C ATOM 209 O ILE A 12 2.323 5.159 -9.776 1.00 1.00 O ATOM 210 CB ILE A 12 -0.252 4.698 -8.231 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.302 5.243 -9.205 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.614 5.852 -7.718 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.280 6.146 -8.453 1.00 1.00 C ATOM 0 H ILE A 12 1.725 3.597 -7.159 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.007 2.904 -9.391 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.750 4.218 -7.389 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.816 5.803 -10.004 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.840 4.419 -9.674 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.016 6.581 -7.208 1.00 1.00 H new ATOM 0 HG22 ILE A 12 1.359 5.466 -7.022 1.00 1.00 H new ATOM 0 HG23 ILE A 12 1.116 6.331 -8.558 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -3.026 6.533 -9.148 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.776 5.573 -7.670 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.736 6.978 -8.005 1.00 1.00 H new ATOM 225 N LEU A 13 1.104 4.030 -11.299 1.00 1.00 N ATOM 226 CA LEU A 13 1.797 4.603 -12.455 1.00 1.00 C ATOM 227 C LEU A 13 0.787 5.213 -13.423 1.00 1.00 C ATOM 228 O LEU A 13 1.009 6.332 -13.854 1.00 1.00 O ATOM 229 CB LEU A 13 2.591 3.503 -13.162 1.00 1.00 C ATOM 230 CG LEU A 13 3.583 2.865 -12.181 1.00 1.00 C ATOM 231 CD1 LEU A 13 4.264 1.673 -12.861 1.00 1.00 C ATOM 232 CD2 LEU A 13 4.648 3.891 -11.751 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.191 4.546 -13.723 1.00 1.00 O ATOM 0 H LEU A 13 0.365 3.369 -11.538 1.00 1.00 H new ATOM 0 HA LEU A 13 2.476 5.386 -12.117 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.912 2.745 -13.551 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.126 3.920 -14.015 1.00 1.00 H new ATOM 0 HG LEU A 13 3.044 2.530 -11.295 1.00 1.00 H new ATOM 0 HD11 LEU A 13 4.971 1.215 -12.169 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.511 0.940 -13.149 1.00 1.00 H new ATOM 0 HD13 LEU A 13 4.796 2.016 -13.749 1.00 1.00 H new ATOM 0 HD21 LEU A 13 5.344 3.423 -11.055 1.00 1.00 H new ATOM 0 HD22 LEU A 13 5.192 4.240 -12.629 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.163 4.737 -11.265 1.00 1.00 H new TER 245 LEU A 13