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= -2.04! C(o=-2!,f=-3.1!) 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 -4.140 -10.515 3.721 1.00 1.00 N ATOM 2 CA GLU A 1 -5.513 -10.628 4.291 1.00 1.00 C ATOM 3 C GLU A 1 -5.973 -9.255 4.772 1.00 1.00 C ATOM 4 O GLU A 1 -6.715 -8.561 4.078 1.00 1.00 O ATOM 5 CB GLU A 1 -5.498 -11.619 5.457 1.00 1.00 C ATOM 6 CG GLU A 1 -6.918 -11.797 5.996 1.00 1.00 C ATOM 7 CD GLU A 1 -6.927 -12.834 7.114 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.953 -13.558 7.233 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.909 -12.887 7.837 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.823 -11.449 3.392 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.150 -9.851 2.921 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.488 -10.166 4.452 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.204 -10.988 3.528 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -5.100 -12.579 5.127 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.841 -11.256 6.247 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -7.296 -10.845 6.369 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.584 -12.111 5.192 1.00 1.00 H new ATOM 18 N LEU A 2 -5.526 -8.868 5.963 1.00 1.00 N ATOM 19 CA LEU A 2 -5.900 -7.575 6.524 1.00 1.00 C ATOM 20 C LEU A 2 -5.114 -6.459 5.842 1.00 1.00 C ATOM 21 O LEU A 2 -3.954 -6.643 5.470 1.00 1.00 O ATOM 22 CB LEU A 2 -5.618 -7.557 8.029 1.00 1.00 C ATOM 23 CG LEU A 2 -6.508 -8.585 8.744 1.00 1.00 C ATOM 24 CD1 LEU A 2 -6.058 -8.708 10.203 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.986 -8.148 8.692 1.00 1.00 C ATOM 0 H LEU A 2 -4.910 -9.426 6.554 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.965 -7.415 6.356 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -4.568 -7.783 8.213 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -5.805 -6.561 8.430 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.414 -9.549 8.243 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.685 -9.436 10.717 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -5.019 -9.036 10.237 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -6.149 -7.739 10.695 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.602 -8.888 9.203 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -8.097 -7.181 9.183 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -8.305 -8.066 7.653 1.00 1.00 H new ATOM 37 N TYR A 3 -5.751 -5.304 5.676 1.00 1.00 N ATOM 38 CA TYR A 3 -5.098 -4.172 5.029 1.00 1.00 C ATOM 39 C TYR A 3 -4.103 -3.512 5.979 1.00 1.00 C ATOM 40 O TYR A 3 -4.476 -3.021 7.043 1.00 1.00 O ATOM 41 CB TYR A 3 -6.145 -3.146 4.594 1.00 1.00 C ATOM 42 CG TYR A 3 -7.068 -3.770 3.574 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.703 -3.799 2.222 1.00 1.00 C ATOM 44 CD2 TYR A 3 -8.287 -4.323 3.982 1.00 1.00 C ATOM 45 CE1 TYR A 3 -7.559 -4.378 1.278 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.144 -4.902 3.038 1.00 1.00 C ATOM 47 CZ TYR A 3 -8.780 -4.930 1.686 1.00 1.00 C ATOM 48 OH TYR A 3 -9.623 -5.503 0.757 1.00 1.00 O ATOM 0 H TYR A 3 -6.709 -5.128 5.977 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.561 -4.538 4.154 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.717 -2.806 5.457 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.656 -2.269 4.169 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -5.761 -3.375 1.908 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -8.567 -4.303 5.025 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.278 -4.399 0.235 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -10.086 -5.327 3.353 1.00 1.00 H new ATOM 0 HH TYR A 3 -10.426 -5.839 1.207 1.00 1.00 H new ATOM 58 N GLU A 4 -2.832 -3.501 5.579 1.00 1.00 N ATOM 59 CA GLU A 4 -1.775 -2.897 6.392 1.00 1.00 C ATOM 60 C GLU A 4 -1.532 -1.453 5.964 1.00 1.00 C ATOM 61 O GLU A 4 -1.935 -1.042 4.874 1.00 1.00 O ATOM 62 CB GLU A 4 -0.482 -3.706 6.248 1.00 1.00 C ATOM 63 CG GLU A 4 0.016 -3.647 4.800 1.00 1.00 C ATOM 64 CD GLU A 4 1.228 -4.556 4.632 1.00 1.00 C ATOM 65 OE1 GLU A 4 1.045 -5.762 4.633 1.00 1.00 O ATOM 66 OE2 GLU A 4 2.323 -4.033 4.505 1.00 1.00 O ATOM 0 H GLU A 4 -2.509 -3.902 4.699 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.091 -2.904 7.435 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.280 -3.311 6.920 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.657 -4.742 6.539 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.778 -3.955 4.120 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.280 -2.622 4.538 1.00 1.00 H new ATOM 73 N ASN A 5 -0.871 -0.685 6.824 1.00 1.00 N ATOM 74 CA ASN A 5 -0.584 0.711 6.516 1.00 1.00 C ATOM 75 C ASN A 5 0.376 0.810 5.334 1.00 1.00 C ATOM 76 O ASN A 5 1.480 0.269 5.369 1.00 1.00 O ATOM 77 CB ASN A 5 0.023 1.403 7.741 1.00 1.00 C ATOM 78 CG ASN A 5 1.319 0.713 8.153 1.00 1.00 C ATOM 79 OD1 ASN A 5 2.339 0.846 7.476 1.00 1.00 O ATOM 80 ND2 ASN A 5 1.342 -0.020 9.232 1.00 1.00 N ATOM 0 H ASN A 5 -0.527 -1.001 7.731 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.517 1.208 6.250 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.218 2.451 7.515 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.687 1.381 8.568 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.205 -0.483 9.515 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.497 -0.130 9.792 1.00 1.00 H new ATOM 87 N LYS A 6 -0.059 1.497 4.283 1.00 1.00 N ATOM 88 CA LYS A 6 0.767 1.656 3.090 1.00 1.00 C ATOM 89 C LYS A 6 1.808 2.753 3.301 1.00 1.00 C ATOM 90 O LYS A 6 1.568 3.696 4.057 1.00 1.00 O ATOM 91 CB LYS A 6 -0.109 2.044 1.895 1.00 1.00 C ATOM 92 CG LYS A 6 -0.955 0.842 1.467 1.00 1.00 C ATOM 93 CD LYS A 6 -1.744 1.187 0.198 1.00 1.00 C ATOM 94 CE LYS A 6 -2.745 2.313 0.488 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.839 2.274 -0.523 1.00 1.00 N ATOM 0 H LYS A 6 -0.972 1.950 4.232 1.00 1.00 H new ATOM 0 HA LYS A 6 1.268 0.708 2.897 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.755 2.880 2.161 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.516 2.376 1.066 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.313 -0.019 1.284 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.640 0.564 2.268 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.059 1.493 -0.593 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.272 0.304 -0.162 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.157 2.199 1.491 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.241 3.279 0.458 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.519 3.037 -0.328 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.438 2.402 -1.474 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.325 1.356 -0.473 1.00 1.00 H new ATOM 109 N PRO A 7 2.934 2.688 2.630 1.00 1.00 N ATOM 110 CA PRO A 7 3.978 3.736 2.738 1.00 1.00 C ATOM 111 C PRO A 7 3.678 4.830 1.724 1.00 1.00 C ATOM 112 O PRO A 7 2.676 5.537 1.843 1.00 1.00 O ATOM 113 CB PRO A 7 5.242 2.968 2.379 1.00 1.00 C ATOM 114 CG PRO A 7 4.787 2.053 1.293 1.00 1.00 C ATOM 115 CD PRO A 7 3.362 1.625 1.688 1.00 1.00 C ATOM 0 HA PRO A 7 4.048 4.226 3.709 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.035 3.634 2.039 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.634 2.416 3.233 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.792 2.557 0.327 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.446 1.189 1.205 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.704 1.568 0.821 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.354 0.642 2.160 1.00 1.00 H new ATOM 123 N ARG A 8 4.503 4.922 0.688 1.00 1.00 N ATOM 124 CA ARG A 8 4.261 5.879 -0.377 1.00 1.00 C ATOM 125 C ARG A 8 3.291 5.245 -1.364 1.00 1.00 C ATOM 126 O ARG A 8 2.272 4.693 -0.958 1.00 1.00 O ATOM 127 CB ARG A 8 5.578 6.268 -1.060 1.00 1.00 C ATOM 128 CG ARG A 8 6.358 5.010 -1.457 1.00 1.00 C ATOM 129 CD ARG A 8 7.649 5.418 -2.170 1.00 1.00 C ATOM 130 NE ARG A 8 8.536 6.117 -1.245 1.00 1.00 N ATOM 131 CZ ARG A 8 9.382 5.453 -0.462 1.00 1.00 C ATOM 132 NH1 ARG A 8 9.431 4.149 -0.509 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.165 6.104 0.355 1.00 1.00 N ATOM 0 H ARG A 8 5.338 4.349 0.566 1.00 1.00 H new ATOM 0 HA ARG A 8 3.828 6.795 0.025 1.00 1.00 H new ATOM 0 HB2 ARG A 8 5.373 6.872 -1.944 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.178 6.880 -0.387 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.590 4.418 -0.572 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.751 4.383 -2.110 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.149 4.534 -2.567 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.417 6.061 -3.019 1.00 1.00 H new ATOM 0 HE ARG A 8 8.507 7.135 -1.198 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.820 3.638 -1.147 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.080 3.641 0.092 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.128 7.123 0.393 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.813 5.594 0.955 1.00 1.00 H new ATOM 147 N ARG A 9 3.629 5.275 -2.648 1.00 1.00 N ATOM 148 CA ARG A 9 2.797 4.639 -3.660 1.00 1.00 C ATOM 149 C ARG A 9 3.268 3.186 -3.808 1.00 1.00 C ATOM 150 O ARG A 9 4.383 2.959 -4.278 1.00 1.00 O ATOM 151 CB ARG A 9 2.954 5.367 -4.999 1.00 1.00 C ATOM 152 CG ARG A 9 2.582 6.842 -4.829 1.00 1.00 C ATOM 153 CD ARG A 9 3.061 7.632 -6.046 1.00 1.00 C ATOM 154 NE ARG A 9 2.493 8.976 -6.033 1.00 1.00 N ATOM 155 CZ ARG A 9 2.631 9.790 -7.074 1.00 1.00 C ATOM 156 NH1 ARG A 9 3.284 9.392 -8.132 1.00 1.00 N ATOM 157 NH2 ARG A 9 2.115 10.989 -7.039 1.00 1.00 N ATOM 0 H ARG A 9 4.467 5.730 -3.010 1.00 1.00 H new ATOM 0 HA ARG A 9 1.748 4.676 -3.365 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.981 5.279 -5.354 1.00 1.00 H new ATOM 0 HB3 ARG A 9 2.316 4.905 -5.752 1.00 1.00 H new ATOM 0 HG2 ARG A 9 1.503 6.945 -4.717 1.00 1.00 H new ATOM 0 HG3 ARG A 9 3.036 7.240 -3.922 1.00 1.00 H new ATOM 0 HD2 ARG A 9 4.149 7.690 -6.045 1.00 1.00 H new ATOM 0 HD3 ARG A 9 2.770 7.116 -6.961 1.00 1.00 H new ATOM 0 HE ARG A 9 1.981 9.296 -5.211 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.688 8.456 -8.160 1.00 1.00 H new ATOM 0 HH12 ARG A 9 3.390 10.017 -8.931 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.606 11.301 -6.212 1.00 1.00 H new ATOM 0 HH22 ARG A 9 2.221 11.613 -7.838 1.00 1.00 H new ATOM 171 N PRO A 10 2.496 2.197 -3.399 1.00 1.00 N ATOM 172 CA PRO A 10 2.951 0.780 -3.492 1.00 1.00 C ATOM 173 C PRO A 10 3.522 0.447 -4.871 1.00 1.00 C ATOM 174 O PRO A 10 4.700 0.120 -5.002 1.00 1.00 O ATOM 175 CB PRO A 10 1.682 -0.038 -3.206 1.00 1.00 C ATOM 176 CG PRO A 10 0.809 0.865 -2.391 1.00 1.00 C ATOM 177 CD PRO A 10 1.140 2.298 -2.822 1.00 1.00 C ATOM 0 HA PRO A 10 3.760 0.566 -2.794 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.187 -0.334 -4.131 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.917 -0.953 -2.663 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.244 0.643 -2.561 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.996 0.727 -1.326 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.422 2.670 -3.553 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.117 2.984 -1.975 1.00 1.00 H new ATOM 185 N TYR A 11 2.676 0.539 -5.892 1.00 1.00 N ATOM 186 CA TYR A 11 3.092 0.255 -7.260 1.00 1.00 C ATOM 187 C TYR A 11 2.134 0.912 -8.244 1.00 1.00 C ATOM 188 O TYR A 11 2.225 0.702 -9.454 1.00 1.00 O ATOM 189 CB TYR A 11 3.119 -1.258 -7.497 1.00 1.00 C ATOM 190 CG TYR A 11 4.189 -1.885 -6.636 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.500 -1.993 -7.115 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.872 -2.359 -5.358 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.492 -2.574 -6.317 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.863 -2.942 -4.559 1.00 1.00 C ATOM 195 CZ TYR A 11 6.174 -3.048 -5.039 1.00 1.00 C ATOM 196 OH TYR A 11 7.151 -3.623 -4.252 1.00 1.00 O ATOM 0 H TYR A 11 1.697 0.808 -5.797 1.00 1.00 H new ATOM 0 HA TYR A 11 4.093 0.658 -7.413 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.147 -1.691 -7.260 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.314 -1.468 -8.549 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.746 -1.628 -8.101 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.861 -2.275 -4.987 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.503 -2.657 -6.687 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.617 -3.309 -3.574 1.00 1.00 H new ATOM 0 HH TYR A 11 6.762 -3.897 -3.395 1.00 1.00 H new ATOM 206 N ILE A 12 1.212 1.712 -7.714 1.00 1.00 N ATOM 207 CA ILE A 12 0.237 2.399 -8.550 1.00 1.00 C ATOM 208 C ILE A 12 0.926 3.423 -9.444 1.00 1.00 C ATOM 209 O ILE A 12 2.141 3.606 -9.370 1.00 1.00 O ATOM 210 CB ILE A 12 -0.811 3.087 -7.669 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.124 4.053 -6.700 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.580 2.032 -6.873 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.187 4.862 -5.953 1.00 1.00 C ATOM 0 H ILE A 12 1.121 1.898 -6.715 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.258 1.665 -9.186 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.501 3.644 -8.303 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.492 3.499 -5.992 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.541 4.722 -7.246 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.326 2.521 -6.246 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.077 1.348 -7.561 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.887 1.474 -6.244 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -0.701 5.551 -5.262 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.784 5.427 -6.669 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.834 4.185 -5.395 1.00 1.00 H new ATOM 225 N LEU A 13 0.145 4.086 -10.294 1.00 1.00 N ATOM 226 CA LEU A 13 0.699 5.087 -11.203 1.00 1.00 C ATOM 227 C LEU A 13 -0.348 6.148 -11.538 1.00 1.00 C ATOM 228 O LEU A 13 -1.431 6.080 -10.980 1.00 1.00 O ATOM 229 CB LEU A 13 1.197 4.403 -12.488 1.00 1.00 C ATOM 230 CG LEU A 13 0.282 3.225 -12.837 1.00 1.00 C ATOM 231 CD1 LEU A 13 -1.163 3.716 -12.971 1.00 1.00 C ATOM 232 CD2 LEU A 13 0.735 2.606 -14.160 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.051 7.011 -12.348 1.00 1.00 O ATOM 0 H LEU A 13 -0.863 3.951 -10.373 1.00 1.00 H new ATOM 0 HA LEU A 13 1.538 5.580 -10.713 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.212 5.119 -13.310 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.220 4.053 -12.351 1.00 1.00 H new ATOM 0 HG LEU A 13 0.336 2.477 -12.046 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -1.811 2.876 -13.219 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -1.486 4.157 -12.028 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -1.221 4.465 -13.761 1.00 1.00 H new ATOM 0 HD21 LEU A 13 0.085 1.767 -14.411 1.00 1.00 H new ATOM 0 HD22 LEU A 13 0.681 3.355 -14.950 1.00 1.00 H new ATOM 0 HD23 LEU A 13 1.762 2.253 -14.064 1.00 1.00 H new TER 245 LEU A 13