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= 0.827 K(o=0.83,f=-2.5!) USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0232) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.207 -8.265 10.028 1.00 1.00 N ATOM 2 CA GLU A 1 -4.178 -7.322 9.407 1.00 1.00 C ATOM 3 C GLU A 1 -4.510 -7.797 7.997 1.00 1.00 C ATOM 4 O GLU A 1 -3.629 -7.902 7.144 1.00 1.00 O ATOM 5 CB GLU A 1 -3.561 -5.922 9.358 1.00 1.00 C ATOM 6 CG GLU A 1 -4.586 -4.928 8.807 1.00 1.00 C ATOM 7 CD GLU A 1 -3.994 -3.522 8.801 1.00 1.00 C ATOM 8 OE1 GLU A 1 -2.796 -3.407 8.989 1.00 1.00 O ATOM 9 OE2 GLU A 1 -4.749 -2.584 8.606 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.978 -7.944 10.990 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.626 -9.216 10.071 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.338 -8.294 9.457 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.094 -7.289 9.997 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.245 -5.618 10.356 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.671 -5.928 8.729 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.876 -5.214 7.796 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.490 -4.949 9.416 1.00 1.00 H new ATOM 18 N LEU A 2 -5.786 -8.087 7.760 1.00 1.00 N ATOM 19 CA LEU A 2 -6.221 -8.557 6.449 1.00 1.00 C ATOM 20 C LEU A 2 -5.975 -7.485 5.393 1.00 1.00 C ATOM 21 O LEU A 2 -5.552 -7.785 4.276 1.00 1.00 O ATOM 22 CB LEU A 2 -7.712 -8.904 6.479 1.00 1.00 C ATOM 23 CG LEU A 2 -7.964 -10.102 7.409 1.00 1.00 C ATOM 24 CD1 LEU A 2 -9.474 -10.342 7.518 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.274 -11.367 6.856 1.00 1.00 C ATOM 0 H LEU A 2 -6.531 -8.006 8.452 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.647 -9.449 6.197 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.286 -8.043 6.821 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -8.058 -9.138 5.472 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.551 -9.885 8.394 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.661 -11.190 8.176 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.955 -9.453 7.926 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -9.881 -10.553 6.529 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -7.462 -12.206 7.526 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -7.672 -11.596 5.867 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -6.200 -11.194 6.784 1.00 1.00 H new ATOM 37 N TYR A 3 -6.249 -6.234 5.750 1.00 1.00 N ATOM 38 CA TYR A 3 -6.060 -5.126 4.821 1.00 1.00 C ATOM 39 C TYR A 3 -4.575 -4.886 4.570 1.00 1.00 C ATOM 40 O TYR A 3 -3.762 -4.940 5.491 1.00 1.00 O ATOM 41 CB TYR A 3 -6.693 -3.856 5.393 1.00 1.00 C ATOM 42 CG TYR A 3 -8.186 -4.043 5.512 1.00 1.00 C ATOM 43 CD1 TYR A 3 -8.726 -4.654 6.649 1.00 1.00 C ATOM 44 CD2 TYR A 3 -9.032 -3.603 4.486 1.00 1.00 C ATOM 45 CE1 TYR A 3 -10.111 -4.825 6.762 1.00 1.00 C ATOM 46 CE2 TYR A 3 -10.417 -3.774 4.597 1.00 1.00 C ATOM 47 CZ TYR A 3 -10.957 -4.385 5.737 1.00 1.00 C ATOM 48 OH TYR A 3 -12.321 -4.553 5.848 1.00 1.00 O ATOM 0 H TYR A 3 -6.600 -5.964 6.669 1.00 1.00 H new ATOM 0 HA TYR A 3 -6.540 -5.380 3.876 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.265 -3.633 6.370 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.473 -3.006 4.747 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -8.074 -4.994 7.440 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -8.615 -3.131 3.608 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -10.527 -5.296 7.640 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -11.069 -3.435 3.805 1.00 1.00 H new ATOM 0 HH TYR A 3 -12.761 -4.191 5.051 1.00 1.00 H new ATOM 58 N GLU A 4 -4.230 -4.621 3.314 1.00 1.00 N ATOM 59 CA GLU A 4 -2.840 -4.376 2.947 1.00 1.00 C ATOM 60 C GLU A 4 -2.430 -2.954 3.311 1.00 1.00 C ATOM 61 O GLU A 4 -3.114 -1.991 2.964 1.00 1.00 O ATOM 62 CB GLU A 4 -2.652 -4.592 1.444 1.00 1.00 C ATOM 63 CG GLU A 4 -2.834 -6.076 1.114 1.00 1.00 C ATOM 64 CD GLU A 4 -2.754 -6.286 -0.394 1.00 1.00 C ATOM 65 OE1 GLU A 4 -2.542 -5.312 -1.098 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.908 -7.418 -0.824 1.00 1.00 O ATOM 0 H GLU A 4 -4.889 -4.571 2.537 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.211 -5.075 3.498 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -3.373 -3.994 0.887 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.659 -4.260 1.140 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.065 -6.665 1.613 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -3.796 -6.425 1.488 1.00 1.00 H new ATOM 73 N ASN A 5 -1.307 -2.826 4.016 1.00 1.00 N ATOM 74 CA ASN A 5 -0.810 -1.513 4.425 1.00 1.00 C ATOM 75 C ASN A 5 0.079 -0.919 3.338 1.00 1.00 C ATOM 76 O ASN A 5 1.018 -1.564 2.870 1.00 1.00 O ATOM 77 CB ASN A 5 -0.010 -1.643 5.720 1.00 1.00 C ATOM 78 CG ASN A 5 -0.942 -1.976 6.880 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.147 -1.741 6.798 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.453 -2.517 7.963 1.00 1.00 N ATOM 0 H ASN A 5 -0.727 -3.610 4.314 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.663 -0.853 4.586 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.744 -2.423 5.614 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.520 -0.713 5.924 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.070 -2.745 8.742 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.546 -2.711 8.030 1.00 1.00 H new ATOM 87 N LYS A 6 -0.218 0.315 2.942 1.00 1.00 N ATOM 88 CA LYS A 6 0.565 0.987 1.910 1.00 1.00 C ATOM 89 C LYS A 6 1.846 1.565 2.505 1.00 1.00 C ATOM 90 O LYS A 6 1.862 1.954 3.673 1.00 1.00 O ATOM 91 CB LYS A 6 -0.245 2.134 1.304 1.00 1.00 C ATOM 92 CG LYS A 6 -1.506 1.582 0.628 1.00 1.00 C ATOM 93 CD LYS A 6 -2.531 2.706 0.448 1.00 1.00 C ATOM 94 CE LYS A 6 -3.815 2.141 -0.161 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.606 1.885 -1.615 1.00 1.00 N ATOM 0 H LYS A 6 -0.990 0.867 3.317 1.00 1.00 H new ATOM 0 HA LYS A 6 0.814 0.255 1.142 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.521 2.846 2.081 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.361 2.674 0.577 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.252 1.150 -0.340 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.933 0.781 1.232 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.747 3.171 1.410 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.123 3.484 -0.197 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.094 1.217 0.345 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.637 2.843 -0.019 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.506 1.598 -2.050 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.261 2.752 -2.074 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.905 1.126 -1.737 1.00 1.00 H new ATOM 109 N PRO A 7 2.903 1.678 1.734 1.00 1.00 N ATOM 110 CA PRO A 7 4.170 2.274 2.219 1.00 1.00 C ATOM 111 C PRO A 7 4.117 3.779 1.992 1.00 1.00 C ATOM 112 O PRO A 7 3.164 4.435 2.413 1.00 1.00 O ATOM 113 CB PRO A 7 5.193 1.601 1.318 1.00 1.00 C ATOM 114 CG PRO A 7 4.505 1.605 0.000 1.00 1.00 C ATOM 115 CD PRO A 7 3.039 1.266 0.318 1.00 1.00 C ATOM 0 HA PRO A 7 4.385 2.132 3.278 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.133 2.152 1.288 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.426 0.590 1.652 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.589 2.577 -0.487 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.943 0.871 -0.676 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.350 1.809 -0.329 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.832 0.204 0.185 1.00 1.00 H new ATOM 123 N ARG A 8 5.096 4.326 1.279 1.00 1.00 N ATOM 124 CA ARG A 8 5.075 5.746 0.964 1.00 1.00 C ATOM 125 C ARG A 8 4.219 5.949 -0.275 1.00 1.00 C ATOM 126 O ARG A 8 3.037 6.278 -0.185 1.00 1.00 O ATOM 127 CB ARG A 8 6.496 6.274 0.734 1.00 1.00 C ATOM 128 CG ARG A 8 6.453 7.784 0.495 1.00 1.00 C ATOM 129 CD ARG A 8 7.868 8.297 0.216 1.00 1.00 C ATOM 130 NE ARG A 8 8.701 8.147 1.405 1.00 1.00 N ATOM 131 CZ ARG A 8 8.680 9.052 2.377 1.00 1.00 C ATOM 132 NH1 ARG A 8 7.901 10.095 2.282 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.438 8.899 3.429 1.00 1.00 N ATOM 0 H ARG A 8 5.901 3.816 0.914 1.00 1.00 H new ATOM 0 HA ARG A 8 4.653 6.303 1.801 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.122 6.051 1.598 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.946 5.773 -0.123 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.800 8.011 -0.347 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.037 8.289 1.367 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.306 7.745 -0.616 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.831 9.345 -0.081 1.00 1.00 H new ATOM 0 HE ARG A 8 9.310 7.333 1.491 1.00 1.00 H new ATOM 0 HH11 ARG A 8 7.308 10.215 1.461 1.00 1.00 H new ATOM 0 HH12 ARG A 8 7.885 10.790 3.029 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.047 8.084 3.505 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.421 9.594 4.175 1.00 1.00 H new ATOM 147 N ARG A 9 4.825 5.699 -1.435 1.00 1.00 N ATOM 148 CA ARG A 9 4.122 5.795 -2.707 1.00 1.00 C ATOM 149 C ARG A 9 3.660 4.386 -3.099 1.00 1.00 C ATOM 150 O ARG A 9 4.488 3.565 -3.491 1.00 1.00 O ATOM 151 CB ARG A 9 5.064 6.343 -3.788 1.00 1.00 C ATOM 152 CG ARG A 9 5.175 7.865 -3.659 1.00 1.00 C ATOM 153 CD ARG A 9 6.162 8.393 -4.701 1.00 1.00 C ATOM 154 NE ARG A 9 7.530 8.053 -4.321 1.00 1.00 N ATOM 155 CZ ARG A 9 8.507 8.028 -5.224 1.00 1.00 C ATOM 156 NH1 ARG A 9 8.251 8.316 -6.470 1.00 1.00 N ATOM 157 NH2 ARG A 9 9.723 7.720 -4.862 1.00 1.00 N ATOM 0 H ARG A 9 5.805 5.428 -1.517 1.00 1.00 H new ATOM 0 HA ARG A 9 3.269 6.468 -2.614 1.00 1.00 H new ATOM 0 HB2 ARG A 9 6.049 5.888 -3.689 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.689 6.079 -4.777 1.00 1.00 H new ATOM 0 HG2 ARG A 9 4.197 8.325 -3.802 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.510 8.133 -2.657 1.00 1.00 H new ATOM 0 HD2 ARG A 9 5.932 7.968 -5.678 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.061 9.474 -4.793 1.00 1.00 H new ATOM 0 HE ARG A 9 7.740 7.831 -3.348 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.302 8.560 -6.752 1.00 1.00 H new ATOM 0 HH12 ARG A 9 9.000 8.297 -7.162 1.00 1.00 H new ATOM 0 HH21 ARG A 9 9.924 7.498 -3.887 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.472 7.701 -5.554 1.00 1.00 H new ATOM 171 N PRO A 10 2.391 4.056 -2.978 1.00 1.00 N ATOM 172 CA PRO A 10 1.922 2.683 -3.308 1.00 1.00 C ATOM 173 C PRO A 10 1.935 2.421 -4.815 1.00 1.00 C ATOM 174 O PRO A 10 1.137 1.634 -5.325 1.00 1.00 O ATOM 175 CB PRO A 10 0.500 2.621 -2.729 1.00 1.00 C ATOM 176 CG PRO A 10 0.027 4.043 -2.689 1.00 1.00 C ATOM 177 CD PRO A 10 1.276 4.922 -2.534 1.00 1.00 C ATOM 0 HA PRO A 10 2.572 1.914 -2.890 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.152 2.007 -3.351 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.500 2.178 -1.733 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.513 4.296 -3.601 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.661 4.198 -1.858 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.206 5.823 -3.143 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.410 5.244 -1.501 1.00 1.00 H new ATOM 185 N TYR A 11 2.846 3.087 -5.516 1.00 1.00 N ATOM 186 CA TYR A 11 2.960 2.924 -6.960 1.00 1.00 C ATOM 187 C TYR A 11 1.588 2.974 -7.624 1.00 1.00 C ATOM 188 O TYR A 11 0.914 1.953 -7.758 1.00 1.00 O ATOM 189 CB TYR A 11 3.634 1.590 -7.283 1.00 1.00 C ATOM 190 CG TYR A 11 5.042 1.593 -6.737 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.278 1.253 -5.400 1.00 1.00 C ATOM 192 CD2 TYR A 11 6.114 1.940 -7.569 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.582 1.260 -4.894 1.00 1.00 C ATOM 194 CE2 TYR A 11 7.419 1.947 -7.063 1.00 1.00 C ATOM 195 CZ TYR A 11 7.654 1.607 -5.726 1.00 1.00 C ATOM 196 OH TYR A 11 8.940 1.616 -5.227 1.00 1.00 O ATOM 0 H TYR A 11 3.514 3.742 -5.109 1.00 1.00 H new ATOM 0 HA TYR A 11 3.565 3.744 -7.347 1.00 1.00 H new ATOM 0 HB2 TYR A 11 3.065 0.768 -6.848 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.651 1.430 -8.361 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.452 0.985 -4.758 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.934 2.202 -8.601 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.762 0.998 -3.862 1.00 1.00 H new ATOM 0 HE2 TYR A 11 8.245 2.215 -7.705 1.00 1.00 H new ATOM 0 HH TYR A 11 9.564 1.878 -5.936 1.00 1.00 H new ATOM 206 N ILE A 12 1.184 4.169 -8.047 1.00 1.00 N ATOM 207 CA ILE A 12 -0.104 4.342 -8.706 1.00 1.00 C ATOM 208 C ILE A 12 -0.101 3.655 -10.069 1.00 1.00 C ATOM 209 O ILE A 12 -1.080 3.019 -10.458 1.00 1.00 O ATOM 210 CB ILE A 12 -0.405 5.836 -8.876 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.844 6.027 -9.382 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.571 6.442 -9.888 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.859 5.563 -8.326 1.00 1.00 C ATOM 0 H ILE A 12 1.727 5.026 -7.945 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.878 3.887 -8.087 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.293 6.334 -7.913 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -2.014 7.077 -9.620 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.988 5.464 -10.304 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.357 7.504 -10.009 1.00 1.00 H new ATOM 0 HG22 ILE A 12 1.592 6.316 -9.529 1.00 1.00 H new ATOM 0 HG23 ILE A 12 0.459 5.938 -10.848 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -3.871 5.707 -8.705 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.700 4.507 -8.108 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.727 6.145 -7.414 1.00 1.00 H new ATOM 225 N LEU A 13 1.007 3.792 -10.786 1.00 1.00 N ATOM 226 CA LEU A 13 1.133 3.183 -12.107 1.00 1.00 C ATOM 227 C LEU A 13 1.284 1.669 -11.982 1.00 1.00 C ATOM 228 O LEU A 13 1.885 1.232 -11.014 1.00 1.00 O ATOM 229 CB LEU A 13 2.349 3.770 -12.835 1.00 1.00 C ATOM 230 CG LEU A 13 2.470 3.181 -14.250 1.00 1.00 C ATOM 231 CD1 LEU A 13 1.221 3.525 -15.082 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.717 3.764 -14.924 1.00 1.00 C ATOM 233 OXT LEU A 13 0.795 0.970 -12.853 1.00 1.00 O ATOM 0 H LEU A 13 1.827 4.315 -10.479 1.00 1.00 H new ATOM 0 HA LEU A 13 0.231 3.398 -12.680 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.256 4.854 -12.894 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.256 3.558 -12.268 1.00 1.00 H new ATOM 0 HG LEU A 13 2.554 2.096 -14.184 1.00 1.00 H new ATOM 0 HD11 LEU A 13 1.321 3.101 -16.081 1.00 1.00 H new ATOM 0 HD12 LEU A 13 0.336 3.110 -14.599 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.120 4.608 -15.156 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.813 3.353 -15.929 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.625 4.849 -14.983 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.601 3.506 -14.340 1.00 1.00 H new TER 245 LEU A 13