USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0693 K(o=-0.069,f=-1.2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.592 -7.748 5.424 1.00 1.00 N ATOM 2 CA GLU A 1 -6.932 -6.305 5.266 1.00 1.00 C ATOM 3 C GLU A 1 -6.071 -5.476 6.211 1.00 1.00 C ATOM 4 O GLU A 1 -5.213 -4.708 5.777 1.00 1.00 O ATOM 5 CB GLU A 1 -8.419 -6.094 5.584 1.00 1.00 C ATOM 6 CG GLU A 1 -8.892 -4.760 4.995 1.00 1.00 C ATOM 7 CD GLU A 1 -8.205 -3.602 5.712 1.00 1.00 C ATOM 8 OE1 GLU A 1 -7.931 -3.741 6.892 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.959 -2.596 5.068 1.00 1.00 O ATOM 0 H1 GLU A 1 -7.179 -8.315 4.780 1.00 1.00 H new ATOM 0 H2 GLU A 1 -5.588 -7.895 5.197 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.772 -8.042 6.405 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.739 -5.990 4.240 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -9.008 -6.913 5.172 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.574 -6.101 6.663 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -8.667 -4.723 3.929 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -9.974 -4.671 5.096 1.00 1.00 H new ATOM 18 N LEU A 2 -6.313 -5.637 7.503 1.00 1.00 N ATOM 19 CA LEU A 2 -5.566 -4.901 8.513 1.00 1.00 C ATOM 20 C LEU A 2 -4.090 -5.286 8.473 1.00 1.00 C ATOM 21 O LEU A 2 -3.212 -4.429 8.573 1.00 1.00 O ATOM 22 CB LEU A 2 -6.148 -5.212 9.891 1.00 1.00 C ATOM 23 CG LEU A 2 -7.572 -4.644 9.986 1.00 1.00 C ATOM 24 CD1 LEU A 2 -8.263 -5.233 11.219 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.541 -3.107 10.101 1.00 1.00 C ATOM 0 H LEU A 2 -7.020 -6.270 7.877 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.647 -3.833 8.311 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.163 -6.289 10.056 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -5.520 -4.779 10.669 1.00 1.00 H new ATOM 0 HG LEU A 2 -8.120 -4.912 9.083 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.275 -4.835 11.294 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -8.306 -6.318 11.128 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.701 -4.966 12.114 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.560 -2.726 10.167 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.988 -2.820 10.995 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.053 -2.686 9.222 1.00 1.00 H new ATOM 37 N TYR A 3 -3.825 -6.580 8.317 1.00 1.00 N ATOM 38 CA TYR A 3 -2.450 -7.062 8.258 1.00 1.00 C ATOM 39 C TYR A 3 -1.722 -6.461 7.060 1.00 1.00 C ATOM 40 O TYR A 3 -0.572 -6.036 7.171 1.00 1.00 O ATOM 41 CB TYR A 3 -2.435 -8.589 8.154 1.00 1.00 C ATOM 42 CG TYR A 3 -2.919 -9.187 9.455 1.00 1.00 C ATOM 43 CD1 TYR A 3 -2.008 -9.449 10.484 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.277 -9.478 9.629 1.00 1.00 C ATOM 45 CE1 TYR A 3 -2.455 -10.003 11.690 1.00 1.00 C ATOM 46 CE2 TYR A 3 -4.723 -10.033 10.836 1.00 1.00 C ATOM 47 CZ TYR A 3 -3.812 -10.295 11.865 1.00 1.00 C ATOM 48 OH TYR A 3 -4.252 -10.841 13.055 1.00 1.00 O ATOM 0 H TYR A 3 -4.536 -7.306 8.230 1.00 1.00 H new ATOM 0 HA TYR A 3 -1.938 -6.756 9.170 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -3.073 -8.915 7.332 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.427 -8.939 7.933 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -0.960 -9.224 10.348 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -4.980 -9.275 8.834 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -1.752 -10.205 12.485 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -5.770 -10.259 10.972 1.00 1.00 H new ATOM 0 HH TYR A 3 -5.221 -10.981 13.012 1.00 1.00 H new ATOM 58 N GLU A 4 -2.404 -6.426 5.918 1.00 1.00 N ATOM 59 CA GLU A 4 -1.818 -5.871 4.699 1.00 1.00 C ATOM 60 C GLU A 4 -2.084 -4.371 4.613 1.00 1.00 C ATOM 61 O GLU A 4 -3.232 -3.931 4.659 1.00 1.00 O ATOM 62 CB GLU A 4 -2.418 -6.566 3.474 1.00 1.00 C ATOM 63 CG GLU A 4 -1.959 -8.025 3.437 1.00 1.00 C ATOM 64 CD GLU A 4 -2.633 -8.753 2.280 1.00 1.00 C ATOM 65 OE1 GLU A 4 -3.393 -8.117 1.568 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.382 -9.937 2.123 1.00 1.00 O ATOM 0 H GLU A 4 -3.357 -6.773 5.810 1.00 1.00 H new ATOM 0 HA GLU A 4 -0.741 -6.037 4.724 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -3.506 -6.517 3.512 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -2.108 -6.053 2.564 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.876 -8.072 3.325 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -2.204 -8.516 4.379 1.00 1.00 H new ATOM 73 N ASN A 5 -1.011 -3.591 4.487 1.00 1.00 N ATOM 74 CA ASN A 5 -1.127 -2.134 4.394 1.00 1.00 C ATOM 75 C ASN A 5 -0.122 -1.583 3.390 1.00 1.00 C ATOM 76 O ASN A 5 1.070 -1.880 3.464 1.00 1.00 O ATOM 77 CB ASN A 5 -0.877 -1.506 5.768 1.00 1.00 C ATOM 78 CG ASN A 5 -1.369 -0.062 5.784 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.397 0.250 5.185 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.691 0.840 6.437 1.00 1.00 N ATOM 0 H ASN A 5 -0.054 -3.941 4.447 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.133 -1.885 4.057 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.391 -2.082 6.538 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.187 -1.538 6.003 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.013 1.808 6.452 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.161 0.578 6.933 1.00 1.00 H new ATOM 87 N LYS A 6 -0.610 -0.776 2.452 1.00 1.00 N ATOM 88 CA LYS A 6 0.258 -0.186 1.437 1.00 1.00 C ATOM 89 C LYS A 6 1.287 0.728 2.104 1.00 1.00 C ATOM 90 O LYS A 6 1.208 0.988 3.305 1.00 1.00 O ATOM 91 CB LYS A 6 -0.580 0.624 0.405 1.00 1.00 C ATOM 92 CG LYS A 6 -2.078 0.394 0.646 1.00 1.00 C ATOM 93 CD LYS A 6 -2.884 1.032 -0.488 1.00 1.00 C ATOM 94 CE LYS A 6 -4.361 1.097 -0.092 1.00 1.00 C ATOM 95 NZ LYS A 6 -5.189 1.361 -1.303 1.00 1.00 N ATOM 0 H LYS A 6 -1.593 -0.517 2.373 1.00 1.00 H new ATOM 0 HA LYS A 6 0.775 -0.988 0.911 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.349 1.686 0.490 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.316 0.321 -0.608 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.288 -0.674 0.699 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.373 0.825 1.603 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.508 2.034 -0.696 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.767 0.451 -1.403 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.666 0.159 0.372 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.516 1.884 0.646 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -6.193 1.405 -1.034 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.904 2.267 -1.728 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -5.049 0.596 -1.993 1.00 1.00 H new ATOM 109 N PRO A 7 2.226 1.240 1.352 1.00 1.00 N ATOM 110 CA PRO A 7 3.260 2.163 1.867 1.00 1.00 C ATOM 111 C PRO A 7 2.791 3.595 1.652 1.00 1.00 C ATOM 112 O PRO A 7 1.608 3.892 1.822 1.00 1.00 O ATOM 113 CB PRO A 7 4.436 1.817 0.968 1.00 1.00 C ATOM 114 CG PRO A 7 3.788 1.691 -0.366 1.00 1.00 C ATOM 115 CD PRO A 7 2.430 1.012 -0.097 1.00 1.00 C ATOM 0 HA PRO A 7 3.490 2.076 2.929 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.199 2.596 0.978 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.923 0.891 1.273 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.654 2.667 -0.832 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.398 1.095 -1.045 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.632 1.456 -0.692 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.455 -0.051 -0.339 1.00 1.00 H new ATOM 123 N ARG A 8 3.690 4.474 1.229 1.00 1.00 N ATOM 124 CA ARG A 8 3.296 5.843 0.945 1.00 1.00 C ATOM 125 C ARG A 8 2.703 5.887 -0.452 1.00 1.00 C ATOM 126 O ARG A 8 1.485 5.902 -0.618 1.00 1.00 O ATOM 127 CB ARG A 8 4.498 6.785 1.050 1.00 1.00 C ATOM 128 CG ARG A 8 4.028 8.234 0.898 1.00 1.00 C ATOM 129 CD ARG A 8 5.241 9.167 0.895 1.00 1.00 C ATOM 130 NE ARG A 8 5.903 9.137 2.195 1.00 1.00 N ATOM 131 CZ ARG A 8 5.375 9.746 3.250 1.00 1.00 C ATOM 132 NH1 ARG A 8 4.236 10.374 3.139 1.00 1.00 N ATOM 133 NH2 ARG A 8 5.993 9.714 4.399 1.00 1.00 N ATOM 0 H ARG A 8 4.677 4.268 1.078 1.00 1.00 H new ATOM 0 HA ARG A 8 2.556 6.174 1.674 1.00 1.00 H new ATOM 0 HB2 ARG A 8 4.995 6.652 2.011 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.229 6.546 0.278 1.00 1.00 H new ATOM 0 HG2 ARG A 8 3.465 8.349 -0.028 1.00 1.00 H new ATOM 0 HG3 ARG A 8 3.356 8.497 1.715 1.00 1.00 H new ATOM 0 HD2 ARG A 8 5.940 8.864 0.116 1.00 1.00 H new ATOM 0 HD3 ARG A 8 4.926 10.184 0.663 1.00 1.00 H new ATOM 0 HE ARG A 8 6.788 8.639 2.295 1.00 1.00 H new ATOM 0 HH11 ARG A 8 3.752 10.397 2.242 1.00 1.00 H new ATOM 0 HH12 ARG A 8 3.830 10.842 3.950 1.00 1.00 H new ATOM 0 HH21 ARG A 8 6.882 9.221 4.487 1.00 1.00 H new ATOM 0 HH22 ARG A 8 5.587 10.182 5.209 1.00 1.00 H new ATOM 147 N ARG A 9 3.585 5.862 -1.449 1.00 1.00 N ATOM 148 CA ARG A 9 3.178 5.837 -2.851 1.00 1.00 C ATOM 149 C ARG A 9 3.277 4.393 -3.354 1.00 1.00 C ATOM 150 O ARG A 9 4.384 3.918 -3.611 1.00 1.00 O ATOM 151 CB ARG A 9 4.106 6.728 -3.681 1.00 1.00 C ATOM 152 CG ARG A 9 3.771 8.199 -3.425 1.00 1.00 C ATOM 153 CD ARG A 9 4.909 9.081 -3.942 1.00 1.00 C ATOM 154 NE ARG A 9 6.167 8.710 -3.305 1.00 1.00 N ATOM 155 CZ ARG A 9 7.248 9.477 -3.416 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.188 10.592 -4.091 1.00 1.00 N ATOM 157 NH2 ARG A 9 8.365 9.116 -2.847 1.00 1.00 N ATOM 0 H ARG A 9 4.595 5.859 -1.309 1.00 1.00 H new ATOM 0 HA ARG A 9 2.157 6.206 -2.948 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.146 6.531 -3.419 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.995 6.499 -4.741 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.838 8.462 -3.923 1.00 1.00 H new ATOM 0 HG3 ARG A 9 3.622 8.368 -2.359 1.00 1.00 H new ATOM 0 HD2 ARG A 9 4.997 8.976 -5.023 1.00 1.00 H new ATOM 0 HD3 ARG A 9 4.687 10.129 -3.740 1.00 1.00 H new ATOM 0 HE ARG A 9 6.219 7.847 -2.764 1.00 1.00 H new ATOM 0 HH11 ARG A 9 6.313 10.874 -4.533 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.016 11.181 -4.177 1.00 1.00 H new ATOM 0 HH21 ARG A 9 8.409 8.246 -2.317 1.00 1.00 H new ATOM 0 HH22 ARG A 9 9.194 9.704 -2.932 1.00 1.00 H new ATOM 171 N PRO A 10 2.191 3.663 -3.482 1.00 1.00 N ATOM 172 CA PRO A 10 2.269 2.247 -3.939 1.00 1.00 C ATOM 173 C PRO A 10 3.065 2.110 -5.238 1.00 1.00 C ATOM 174 O PRO A 10 3.804 1.144 -5.411 1.00 1.00 O ATOM 175 CB PRO A 10 0.800 1.834 -4.137 1.00 1.00 C ATOM 176 CG PRO A 10 0.016 2.756 -3.261 1.00 1.00 C ATOM 177 CD PRO A 10 0.797 4.073 -3.221 1.00 1.00 C ATOM 0 HA PRO A 10 2.790 1.613 -3.221 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.500 1.931 -5.180 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.642 0.793 -3.856 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.988 2.910 -3.657 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.097 2.340 -2.260 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.438 4.774 -3.975 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.699 4.567 -2.254 1.00 1.00 H new ATOM 185 N TYR A 11 2.887 3.096 -6.130 1.00 1.00 N ATOM 186 CA TYR A 11 3.562 3.148 -7.438 1.00 1.00 C ATOM 187 C TYR A 11 2.602 2.722 -8.544 1.00 1.00 C ATOM 188 O TYR A 11 2.998 2.062 -9.503 1.00 1.00 O ATOM 189 CB TYR A 11 4.819 2.265 -7.486 1.00 1.00 C ATOM 190 CG TYR A 11 5.663 2.648 -8.682 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.456 3.800 -8.636 1.00 1.00 C ATOM 192 CD2 TYR A 11 5.653 1.852 -9.836 1.00 1.00 C ATOM 193 CE1 TYR A 11 7.237 4.158 -9.741 1.00 1.00 C ATOM 194 CE2 TYR A 11 6.434 2.210 -10.941 1.00 1.00 C ATOM 195 CZ TYR A 11 7.227 3.362 -10.894 1.00 1.00 C ATOM 196 OH TYR A 11 7.996 3.715 -11.983 1.00 1.00 O ATOM 0 H TYR A 11 2.265 3.887 -5.963 1.00 1.00 H new ATOM 0 HA TYR A 11 3.875 4.181 -7.591 1.00 1.00 H new ATOM 0 HB2 TYR A 11 5.395 2.385 -6.568 1.00 1.00 H new ATOM 0 HB3 TYR A 11 4.536 1.214 -7.550 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.465 4.413 -7.747 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.042 0.962 -9.872 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.848 5.048 -9.705 1.00 1.00 H new ATOM 0 HE2 TYR A 11 6.425 1.597 -11.830 1.00 1.00 H new ATOM 0 HH TYR A 11 7.874 3.055 -12.697 1.00 1.00 H new ATOM 206 N ILE A 12 1.337 3.110 -8.405 1.00 1.00 N ATOM 207 CA ILE A 12 0.330 2.766 -9.401 1.00 1.00 C ATOM 208 C ILE A 12 0.659 3.422 -10.738 1.00 1.00 C ATOM 209 O ILE A 12 0.577 2.789 -11.790 1.00 1.00 O ATOM 210 CB ILE A 12 -1.053 3.231 -8.936 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.344 2.686 -7.528 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.121 2.739 -9.915 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.190 1.158 -7.495 1.00 1.00 C ATOM 0 H ILE A 12 0.988 3.658 -7.619 1.00 1.00 H new ATOM 0 HA ILE A 12 0.326 1.683 -9.524 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.071 4.320 -8.905 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.663 3.141 -6.809 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.355 2.961 -7.228 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -3.103 3.072 -9.580 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.919 3.144 -10.907 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.102 1.650 -9.957 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.400 0.793 -6.490 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.889 0.707 -8.199 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.171 0.889 -7.773 1.00 1.00 H new ATOM 225 N LEU A 13 1.035 4.697 -10.688 1.00 1.00 N ATOM 226 CA LEU A 13 1.377 5.431 -11.899 1.00 1.00 C ATOM 227 C LEU A 13 2.507 4.726 -12.644 1.00 1.00 C ATOM 228 O LEU A 13 3.653 5.091 -12.429 1.00 1.00 O ATOM 229 CB LEU A 13 1.801 6.863 -11.540 1.00 1.00 C ATOM 230 CG LEU A 13 0.560 7.721 -11.273 1.00 1.00 C ATOM 231 CD1 LEU A 13 -0.215 7.149 -10.083 1.00 1.00 C ATOM 232 CD2 LEU A 13 0.992 9.157 -10.958 1.00 1.00 C ATOM 233 OXT LEU A 13 2.212 3.830 -13.418 1.00 1.00 O ATOM 0 H LEU A 13 1.110 5.239 -9.827 1.00 1.00 H new ATOM 0 HA LEU A 13 0.500 5.469 -12.546 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.443 6.852 -10.659 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.384 7.294 -12.354 1.00 1.00 H new ATOM 0 HG LEU A 13 -0.079 7.717 -12.156 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -1.097 7.761 -9.895 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -0.523 6.128 -10.306 1.00 1.00 H new ATOM 0 HD13 LEU A 13 0.423 7.151 -9.199 1.00 1.00 H new ATOM 0 HD21 LEU A 13 0.110 9.769 -10.768 1.00 1.00 H new ATOM 0 HD22 LEU A 13 1.632 9.159 -10.076 1.00 1.00 H new ATOM 0 HD23 LEU A 13 1.541 9.566 -11.806 1.00 1.00 H new TER 245 LEU A 13