USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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= -0.028 K(o=-0.028,f=-1.1!) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc=-0.00161 (180deg=-0.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.418 -8.454 10.556 1.00 1.00 N ATOM 2 CA GLU A 1 -5.376 -7.743 9.763 1.00 1.00 C ATOM 3 C GLU A 1 -5.732 -7.816 8.282 1.00 1.00 C ATOM 4 O GLU A 1 -5.680 -8.883 7.672 1.00 1.00 O ATOM 5 CB GLU A 1 -4.016 -8.401 10.007 1.00 1.00 C ATOM 6 CG GLU A 1 -2.929 -7.623 9.263 1.00 1.00 C ATOM 7 CD GLU A 1 -1.564 -8.242 9.541 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.470 -9.027 10.469 1.00 1.00 O ATOM 9 OE2 GLU A 1 -0.631 -7.922 8.822 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.178 -8.406 11.567 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.342 -8.004 10.398 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.462 -9.449 10.258 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.328 -6.698 10.069 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.797 -8.421 11.075 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.035 -9.436 9.666 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.131 -7.633 8.192 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.936 -6.580 9.579 1.00 1.00 H new ATOM 18 N LEU A 2 -6.096 -6.672 7.710 1.00 1.00 N ATOM 19 CA LEU A 2 -6.462 -6.616 6.298 1.00 1.00 C ATOM 20 C LEU A 2 -5.202 -6.621 5.432 1.00 1.00 C ATOM 21 O LEU A 2 -4.091 -6.788 5.933 1.00 1.00 O ATOM 22 CB LEU A 2 -7.296 -5.347 6.018 1.00 1.00 C ATOM 23 CG LEU A 2 -6.862 -4.203 6.968 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.077 -2.846 6.283 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.690 -4.250 8.266 1.00 1.00 C ATOM 0 H LEU A 2 -6.145 -5.778 8.198 1.00 1.00 H new ATOM 0 HA LEU A 2 -7.062 -7.492 6.052 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -7.165 -5.038 4.981 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -8.356 -5.562 6.155 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.806 -4.330 7.207 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.770 -2.046 6.956 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -6.482 -2.801 5.371 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -8.132 -2.727 6.035 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -7.377 -3.442 8.927 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -8.747 -4.135 8.027 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.532 -5.207 8.764 1.00 1.00 H new ATOM 37 N TYR A 3 -5.388 -6.436 4.128 1.00 1.00 N ATOM 38 CA TYR A 3 -4.263 -6.418 3.200 1.00 1.00 C ATOM 39 C TYR A 3 -3.170 -5.481 3.703 1.00 1.00 C ATOM 40 O TYR A 3 -3.383 -4.710 4.639 1.00 1.00 O ATOM 41 CB TYR A 3 -4.731 -5.965 1.818 1.00 1.00 C ATOM 42 CG TYR A 3 -5.719 -6.968 1.266 1.00 1.00 C ATOM 43 CD1 TYR A 3 -5.258 -8.154 0.683 1.00 1.00 C ATOM 44 CD2 TYR A 3 -7.093 -6.711 1.341 1.00 1.00 C ATOM 45 CE1 TYR A 3 -6.173 -9.084 0.173 1.00 1.00 C ATOM 46 CE2 TYR A 3 -8.008 -7.640 0.831 1.00 1.00 C ATOM 47 CZ TYR A 3 -7.547 -8.827 0.248 1.00 1.00 C ATOM 48 OH TYR A 3 -8.450 -9.745 -0.254 1.00 1.00 O ATOM 0 H TYR A 3 -6.300 -6.297 3.693 1.00 1.00 H new ATOM 0 HA TYR A 3 -3.858 -7.427 3.131 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -5.194 -4.981 1.884 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -3.878 -5.871 1.146 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -4.198 -8.352 0.626 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -7.447 -5.796 1.792 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -5.818 -9.999 -0.278 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -9.068 -7.441 0.887 1.00 1.00 H new ATOM 0 HH TYR A 3 -9.362 -9.413 -0.121 1.00 1.00 H new ATOM 58 N GLU A 4 -2.000 -5.555 3.078 1.00 1.00 N ATOM 59 CA GLU A 4 -0.879 -4.708 3.473 1.00 1.00 C ATOM 60 C GLU A 4 -1.204 -3.239 3.226 1.00 1.00 C ATOM 61 O GLU A 4 -1.803 -2.887 2.209 1.00 1.00 O ATOM 62 CB GLU A 4 0.372 -5.092 2.681 1.00 1.00 C ATOM 63 CG GLU A 4 0.836 -6.489 3.100 1.00 1.00 C ATOM 64 CD GLU A 4 2.032 -6.912 2.251 1.00 1.00 C ATOM 65 OE1 GLU A 4 2.447 -6.127 1.415 1.00 1.00 O ATOM 66 OE2 GLU A 4 2.513 -8.016 2.452 1.00 1.00 O ATOM 0 H GLU A 4 -1.803 -6.187 2.302 1.00 1.00 H new ATOM 0 HA GLU A 4 -0.696 -4.856 4.537 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.158 -5.074 1.612 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.165 -4.366 2.859 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.109 -6.490 4.155 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.022 -7.204 2.980 1.00 1.00 H new ATOM 73 N ASN A 5 -0.799 -2.383 4.161 1.00 1.00 N ATOM 74 CA ASN A 5 -1.049 -0.952 4.035 1.00 1.00 C ATOM 75 C ASN A 5 -0.015 -0.311 3.115 1.00 1.00 C ATOM 76 O ASN A 5 1.164 -0.665 3.152 1.00 1.00 O ATOM 77 CB ASN A 5 -0.988 -0.291 5.414 1.00 1.00 C ATOM 78 CG ASN A 5 -2.160 -0.759 6.269 1.00 1.00 C ATOM 79 OD1 ASN A 5 -3.244 -1.019 5.750 1.00 1.00 O ATOM 80 ND2 ASN A 5 -2.004 -0.887 7.559 1.00 1.00 N ATOM 0 H ASN A 5 -0.300 -2.654 5.008 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.041 -0.808 3.606 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.047 -0.540 5.904 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.015 0.794 5.308 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -2.782 -1.203 8.138 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.104 -0.671 7.988 1.00 1.00 H new ATOM 87 N LYS A 6 -0.461 0.627 2.288 1.00 1.00 N ATOM 88 CA LYS A 6 0.443 1.301 1.362 1.00 1.00 C ATOM 89 C LYS A 6 1.590 1.965 2.120 1.00 1.00 C ATOM 90 O LYS A 6 1.393 2.451 3.233 1.00 1.00 O ATOM 91 CB LYS A 6 -0.306 2.388 0.587 1.00 1.00 C ATOM 92 CG LYS A 6 -1.403 1.753 -0.277 1.00 1.00 C ATOM 93 CD LYS A 6 -2.425 2.820 -0.675 1.00 1.00 C ATOM 94 CE LYS A 6 -3.417 2.229 -1.680 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.244 1.190 -1.005 1.00 1.00 N ATOM 0 H LYS A 6 -1.432 0.936 2.239 1.00 1.00 H new ATOM 0 HA LYS A 6 0.836 0.551 0.676 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.747 3.103 1.281 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.390 2.942 -0.043 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.964 1.305 -1.168 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.895 0.951 0.273 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.955 3.178 0.208 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.917 3.680 -1.112 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.057 3.015 -2.081 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.881 1.792 -2.523 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.054 0.945 -1.609 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.667 0.341 -0.839 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.589 1.558 -0.095 1.00 1.00 H new ATOM 109 N PRO A 7 2.767 2.043 1.543 1.00 1.00 N ATOM 110 CA PRO A 7 3.918 2.716 2.194 1.00 1.00 C ATOM 111 C PRO A 7 3.844 4.213 1.914 1.00 1.00 C ATOM 112 O PRO A 7 2.960 4.902 2.422 1.00 1.00 O ATOM 113 CB PRO A 7 5.113 2.074 1.496 1.00 1.00 C ATOM 114 CG PRO A 7 4.635 1.900 0.094 1.00 1.00 C ATOM 115 CD PRO A 7 3.154 1.511 0.213 1.00 1.00 C ATOM 0 HA PRO A 7 3.959 2.608 3.278 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.997 2.710 1.544 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.381 1.121 1.951 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.755 2.820 -0.479 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.204 1.127 -0.422 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.557 1.951 -0.586 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.016 0.431 0.156 1.00 1.00 H new ATOM 123 N ARG A 8 4.731 4.698 1.053 1.00 1.00 N ATOM 124 CA ARG A 8 4.704 6.096 0.657 1.00 1.00 C ATOM 125 C ARG A 8 3.725 6.235 -0.488 1.00 1.00 C ATOM 126 O ARG A 8 2.514 6.339 -0.286 1.00 1.00 O ATOM 127 CB ARG A 8 6.096 6.562 0.224 1.00 1.00 C ATOM 128 CG ARG A 8 7.006 6.673 1.450 1.00 1.00 C ATOM 129 CD ARG A 8 8.414 7.071 1.005 1.00 1.00 C ATOM 130 NE ARG A 8 9.285 7.232 2.171 1.00 1.00 N ATOM 131 CZ ARG A 8 10.100 6.259 2.583 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.112 5.102 1.977 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.882 6.462 3.608 1.00 1.00 N ATOM 0 H ARG A 8 5.472 4.147 0.620 1.00 1.00 H new ATOM 0 HA ARG A 8 4.396 6.716 1.499 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.519 5.858 -0.493 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.027 7.527 -0.279 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.610 7.414 2.145 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.036 5.722 1.981 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.822 6.310 0.339 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.375 8.002 0.439 1.00 1.00 H new ATOM 0 HE ARG A 8 9.268 8.114 2.683 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.495 4.936 1.182 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.738 4.364 2.299 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.868 7.361 4.090 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.507 5.722 3.927 1.00 1.00 H new ATOM 147 N ARG A 9 4.261 6.163 -1.700 1.00 1.00 N ATOM 148 CA ARG A 9 3.439 6.201 -2.899 1.00 1.00 C ATOM 149 C ARG A 9 3.152 4.749 -3.276 1.00 1.00 C ATOM 150 O ARG A 9 4.046 3.909 -3.178 1.00 1.00 O ATOM 151 CB ARG A 9 4.162 6.941 -4.041 1.00 1.00 C ATOM 152 CG ARG A 9 5.343 6.120 -4.595 1.00 1.00 C ATOM 153 CD ARG A 9 6.390 5.875 -3.502 1.00 1.00 C ATOM 154 NE ARG A 9 7.696 5.644 -4.107 1.00 1.00 N ATOM 155 CZ ARG A 9 8.377 6.637 -4.671 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.878 7.844 -4.687 1.00 1.00 N ATOM 157 NH2 ARG A 9 9.545 6.408 -5.205 1.00 1.00 N ATOM 0 H ARG A 9 5.262 6.078 -1.877 1.00 1.00 H new ATOM 0 HA ARG A 9 2.512 6.745 -2.720 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.455 7.149 -4.844 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.526 7.903 -3.679 1.00 1.00 H new ATOM 0 HG2 ARG A 9 4.981 5.167 -4.980 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.800 6.649 -5.432 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.437 6.734 -2.832 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.103 5.015 -2.897 1.00 1.00 H new ATOM 0 HE ARG A 9 8.094 4.705 -4.098 1.00 1.00 H new ATOM 0 HH11 ARG A 9 6.966 8.025 -4.267 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.400 8.606 -5.120 1.00 1.00 H new ATOM 0 HH21 ARG A 9 9.937 5.466 -5.190 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.066 7.171 -5.637 1.00 1.00 H new ATOM 171 N PRO A 10 1.954 4.407 -3.659 1.00 1.00 N ATOM 172 CA PRO A 10 1.631 2.994 -3.986 1.00 1.00 C ATOM 173 C PRO A 10 2.317 2.532 -5.272 1.00 1.00 C ATOM 174 O PRO A 10 2.676 3.345 -6.124 1.00 1.00 O ATOM 175 CB PRO A 10 0.102 2.994 -4.114 1.00 1.00 C ATOM 176 CG PRO A 10 -0.239 4.389 -4.529 1.00 1.00 C ATOM 177 CD PRO A 10 0.786 5.289 -3.834 1.00 1.00 C ATOM 0 HA PRO A 10 1.987 2.296 -3.228 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.234 2.267 -4.853 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.375 2.733 -3.169 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.187 4.499 -5.612 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -1.255 4.649 -4.231 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.029 6.162 -4.439 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.414 5.657 -2.878 1.00 1.00 H new ATOM 185 N TYR A 11 2.495 1.221 -5.397 1.00 1.00 N ATOM 186 CA TYR A 11 3.143 0.652 -6.574 1.00 1.00 C ATOM 187 C TYR A 11 2.361 0.997 -7.837 1.00 1.00 C ATOM 188 O TYR A 11 2.927 1.063 -8.929 1.00 1.00 O ATOM 189 CB TYR A 11 3.243 -0.868 -6.431 1.00 1.00 C ATOM 190 CG TYR A 11 4.160 -1.205 -5.279 1.00 1.00 C ATOM 191 CD1 TYR A 11 3.636 -1.351 -3.989 1.00 1.00 C ATOM 192 CD2 TYR A 11 5.532 -1.370 -5.502 1.00 1.00 C ATOM 193 CE1 TYR A 11 4.488 -1.662 -2.920 1.00 1.00 C ATOM 194 CE2 TYR A 11 6.382 -1.680 -4.433 1.00 1.00 C ATOM 195 CZ TYR A 11 5.860 -1.826 -3.143 1.00 1.00 C ATOM 196 OH TYR A 11 6.697 -2.131 -2.090 1.00 1.00 O ATOM 0 H TYR A 11 2.201 0.535 -4.702 1.00 1.00 H new ATOM 0 HA TYR A 11 4.144 1.076 -6.655 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.254 -1.294 -6.260 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.624 -1.307 -7.353 1.00 1.00 H new ATOM 0 HD1 TYR A 11 2.577 -1.224 -3.818 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.935 -1.258 -6.498 1.00 1.00 H new ATOM 0 HE1 TYR A 11 4.086 -1.775 -1.924 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.441 -1.806 -4.604 1.00 1.00 H new ATOM 0 HH TYR A 11 7.617 -2.212 -2.417 1.00 1.00 H new ATOM 206 N ILE A 12 1.059 1.212 -7.685 1.00 1.00 N ATOM 207 CA ILE A 12 0.216 1.544 -8.826 1.00 1.00 C ATOM 208 C ILE A 12 0.664 2.866 -9.445 1.00 1.00 C ATOM 209 O ILE A 12 0.756 2.991 -10.667 1.00 1.00 O ATOM 210 CB ILE A 12 -1.246 1.653 -8.378 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.748 0.268 -7.957 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.105 2.172 -9.535 1.00 1.00 C ATOM 213 CD1 ILE A 12 -3.106 0.402 -7.263 1.00 1.00 C ATOM 0 H ILE A 12 0.569 1.163 -6.792 1.00 1.00 H new ATOM 0 HA ILE A 12 0.307 0.755 -9.572 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.317 2.344 -7.538 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.837 -0.378 -8.830 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.030 -0.201 -7.285 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -3.143 2.248 -9.212 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.748 3.155 -9.841 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.036 1.483 -10.377 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -3.461 -0.584 -6.965 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -3.003 1.033 -6.380 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -3.823 0.853 -7.950 1.00 1.00 H new ATOM 225 N LEU A 13 0.944 3.847 -8.593 1.00 1.00 N ATOM 226 CA LEU A 13 1.386 5.154 -9.066 1.00 1.00 C ATOM 227 C LEU A 13 0.261 5.850 -9.830 1.00 1.00 C ATOM 228 O LEU A 13 -0.137 5.334 -10.862 1.00 1.00 O ATOM 229 CB LEU A 13 2.623 4.985 -9.970 1.00 1.00 C ATOM 230 CG LEU A 13 3.495 6.257 -9.954 1.00 1.00 C ATOM 231 CD1 LEU A 13 2.637 7.479 -10.299 1.00 1.00 C ATOM 232 CD2 LEU A 13 4.151 6.452 -8.567 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.185 6.888 -9.371 1.00 1.00 O ATOM 0 H LEU A 13 0.873 3.763 -7.579 1.00 1.00 H new ATOM 0 HA LEU A 13 1.652 5.773 -8.209 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.211 4.132 -9.632 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.306 4.770 -10.990 1.00 1.00 H new ATOM 0 HG LEU A 13 4.284 6.146 -10.698 1.00 1.00 H new ATOM 0 HD11 LEU A 13 3.258 8.375 -10.286 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.204 7.351 -11.291 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.838 7.581 -9.565 1.00 1.00 H new ATOM 0 HD21 LEU A 13 4.762 7.355 -8.577 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.375 6.547 -7.808 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.779 5.591 -8.337 1.00 1.00 H new TER 245 LEU A 13