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+ 161:sc= -0.105 (180deg=-0.84) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0056 K(o=-0.0056,f=-1.3!) 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 -4.455 -11.716 9.170 1.00 1.00 N ATOM 2 CA GLU A 1 -5.372 -11.346 8.058 1.00 1.00 C ATOM 3 C GLU A 1 -5.801 -9.889 8.218 1.00 1.00 C ATOM 4 O GLU A 1 -6.928 -9.520 7.889 1.00 1.00 O ATOM 5 CB GLU A 1 -6.592 -12.276 8.080 1.00 1.00 C ATOM 6 CG GLU A 1 -7.377 -12.088 9.382 1.00 1.00 C ATOM 7 CD GLU A 1 -8.550 -13.062 9.424 1.00 1.00 C ATOM 8 OE1 GLU A 1 -8.792 -13.711 8.420 1.00 1.00 O ATOM 9 OE2 GLU A 1 -9.185 -13.149 10.463 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.416 -12.752 9.258 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.502 -11.349 8.971 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.805 -11.306 10.059 1.00 1.00 H new ATOM 0 HA GLU A 1 -4.864 -11.456 7.100 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.235 -12.065 7.225 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.270 -13.313 7.988 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.724 -12.254 10.238 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.741 -11.063 9.453 1.00 1.00 H new ATOM 18 N LEU A 2 -4.888 -9.068 8.726 1.00 1.00 N ATOM 19 CA LEU A 2 -5.173 -7.652 8.929 1.00 1.00 C ATOM 20 C LEU A 2 -5.091 -6.894 7.611 1.00 1.00 C ATOM 21 O LEU A 2 -4.397 -7.316 6.685 1.00 1.00 O ATOM 22 CB LEU A 2 -4.177 -7.059 9.940 1.00 1.00 C ATOM 23 CG LEU A 2 -2.712 -7.302 9.476 1.00 1.00 C ATOM 24 CD1 LEU A 2 -2.174 -6.083 8.710 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.810 -7.546 10.694 1.00 1.00 C ATOM 0 H LEU A 2 -3.950 -9.356 9.003 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.185 -7.553 9.321 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -4.356 -5.989 10.050 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.333 -7.511 10.920 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.708 -8.174 8.822 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.148 -6.275 8.395 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -2.795 -5.901 7.833 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -2.197 -5.207 9.358 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.786 -7.715 10.360 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.839 -6.675 11.349 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.163 -8.421 11.239 1.00 1.00 H new ATOM 37 N TYR A 3 -5.796 -5.770 7.530 1.00 1.00 N ATOM 38 CA TYR A 3 -5.784 -4.964 6.315 1.00 1.00 C ATOM 39 C TYR A 3 -4.408 -4.337 6.111 1.00 1.00 C ATOM 40 O TYR A 3 -3.824 -3.785 7.043 1.00 1.00 O ATOM 41 CB TYR A 3 -6.842 -3.861 6.407 1.00 1.00 C ATOM 42 CG TYR A 3 -6.802 -3.021 5.151 1.00 1.00 C ATOM 43 CD1 TYR A 3 -7.332 -3.522 3.956 1.00 1.00 C ATOM 44 CD2 TYR A 3 -6.233 -1.741 5.178 1.00 1.00 C ATOM 45 CE1 TYR A 3 -7.293 -2.749 2.790 1.00 1.00 C ATOM 46 CE2 TYR A 3 -6.196 -0.966 4.013 1.00 1.00 C ATOM 47 CZ TYR A 3 -6.725 -1.470 2.819 1.00 1.00 C ATOM 48 OH TYR A 3 -6.687 -0.707 1.670 1.00 1.00 O ATOM 0 H TYR A 3 -6.377 -5.400 8.282 1.00 1.00 H new ATOM 0 HA TYR A 3 -6.010 -5.610 5.467 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -7.832 -4.301 6.532 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.657 -3.237 7.281 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -7.772 -4.508 3.934 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -5.823 -1.352 6.098 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.701 -3.139 1.869 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -5.759 0.021 4.035 1.00 1.00 H new ATOM 0 HH TYR A 3 -6.261 0.154 1.863 1.00 1.00 H new ATOM 58 N GLU A 4 -3.891 -4.434 4.889 1.00 1.00 N ATOM 59 CA GLU A 4 -2.577 -3.879 4.576 1.00 1.00 C ATOM 60 C GLU A 4 -2.692 -2.410 4.184 1.00 1.00 C ATOM 61 O GLU A 4 -3.485 -2.051 3.312 1.00 1.00 O ATOM 62 CB GLU A 4 -1.942 -4.663 3.424 1.00 1.00 C ATOM 63 CG GLU A 4 -0.504 -4.185 3.210 1.00 1.00 C ATOM 64 CD GLU A 4 0.146 -4.967 2.075 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.403 -5.988 1.693 1.00 1.00 O ATOM 66 OE2 GLU A 4 1.184 -4.535 1.602 1.00 1.00 O ATOM 0 H GLU A 4 -4.358 -4.888 4.104 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.951 -3.959 5.464 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -1.952 -5.730 3.648 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -2.522 -4.523 2.512 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.498 -3.120 2.978 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.071 -4.315 4.127 1.00 1.00 H new ATOM 73 N ASN A 5 -1.890 -1.567 4.830 1.00 1.00 N ATOM 74 CA ASN A 5 -1.892 -0.130 4.547 1.00 1.00 C ATOM 75 C ASN A 5 -0.753 0.215 3.593 1.00 1.00 C ATOM 76 O ASN A 5 0.394 -0.164 3.822 1.00 1.00 O ATOM 77 CB ASN A 5 -1.725 0.657 5.848 1.00 1.00 C ATOM 78 CG ASN A 5 -1.887 2.149 5.579 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.616 2.541 4.667 1.00 1.00 O ATOM 80 ND2 ASN A 5 -1.246 3.011 6.322 1.00 1.00 N ATOM 0 H ASN A 5 -1.230 -1.852 5.553 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.842 0.136 4.084 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.464 0.328 6.579 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.743 0.461 6.278 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.349 4.011 6.147 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -0.643 2.684 7.077 1.00 1.00 H new ATOM 87 N LYS A 6 -1.074 0.930 2.520 1.00 1.00 N ATOM 88 CA LYS A 6 -0.057 1.303 1.542 1.00 1.00 C ATOM 89 C LYS A 6 1.176 1.867 2.248 1.00 1.00 C ATOM 90 O LYS A 6 1.066 2.415 3.344 1.00 1.00 O ATOM 91 CB LYS A 6 -0.615 2.362 0.570 1.00 1.00 C ATOM 92 CG LYS A 6 -2.122 2.141 0.375 1.00 1.00 C ATOM 93 CD LYS A 6 -2.588 2.810 -0.923 1.00 1.00 C ATOM 94 CE LYS A 6 -2.345 4.318 -0.850 1.00 1.00 C ATOM 95 NZ LYS A 6 -2.985 4.979 -2.022 1.00 1.00 N ATOM 0 H LYS A 6 -2.016 1.259 2.306 1.00 1.00 H new ATOM 0 HA LYS A 6 0.224 0.411 0.983 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.432 3.362 0.962 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.101 2.297 -0.389 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.340 1.073 0.342 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.671 2.552 1.223 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.052 2.388 -1.773 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.648 2.611 -1.084 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.755 4.719 0.077 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -1.275 4.525 -0.841 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -2.821 6.005 -1.974 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.574 4.603 -2.900 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.008 4.791 -2.011 1.00 1.00 H new ATOM 109 N PRO A 7 2.335 1.785 1.642 1.00 1.00 N ATOM 110 CA PRO A 7 3.573 2.341 2.233 1.00 1.00 C ATOM 111 C PRO A 7 3.733 3.782 1.772 1.00 1.00 C ATOM 112 O PRO A 7 2.907 4.636 2.093 1.00 1.00 O ATOM 113 CB PRO A 7 4.641 1.437 1.637 1.00 1.00 C ATOM 114 CG PRO A 7 4.166 1.238 0.236 1.00 1.00 C ATOM 115 CD PRO A 7 2.629 1.163 0.327 1.00 1.00 C ATOM 0 HA PRO A 7 3.602 2.364 3.322 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.626 1.902 1.667 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.717 0.492 2.176 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.481 2.061 -0.405 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.579 0.324 -0.192 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.151 1.704 -0.490 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.273 0.134 0.280 1.00 1.00 H new ATOM 123 N ARG A 8 4.757 4.041 0.971 1.00 1.00 N ATOM 124 CA ARG A 8 4.956 5.371 0.421 1.00 1.00 C ATOM 125 C ARG A 8 4.135 5.496 -0.850 1.00 1.00 C ATOM 126 O ARG A 8 2.905 5.439 -0.813 1.00 1.00 O ATOM 127 CB ARG A 8 6.445 5.628 0.145 1.00 1.00 C ATOM 128 CG ARG A 8 7.091 4.380 -0.473 1.00 1.00 C ATOM 129 CD ARG A 8 8.567 4.659 -0.758 1.00 1.00 C ATOM 130 NE ARG A 8 9.196 3.486 -1.364 1.00 1.00 N ATOM 131 CZ ARG A 8 9.210 3.307 -2.683 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.649 4.182 -3.470 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.784 2.249 -3.189 1.00 1.00 N ATOM 0 H ARG A 8 5.456 3.353 0.690 1.00 1.00 H new ATOM 0 HA ARG A 8 4.627 6.121 1.140 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.556 6.477 -0.530 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.955 5.889 1.072 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.994 3.533 0.206 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.576 4.109 -1.395 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.660 5.516 -1.425 1.00 1.00 H new ATOM 0 HD3 ARG A 8 9.081 4.918 0.168 1.00 1.00 H new ATOM 0 HE ARG A 8 9.634 2.789 -0.762 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.197 5.007 -3.076 1.00 1.00 H new ATOM 0 HH12 ARG A 8 8.662 4.041 -4.480 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.220 1.562 -2.574 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.796 2.109 -4.199 1.00 1.00 H new ATOM 147 N ARG A 9 4.815 5.615 -1.982 1.00 1.00 N ATOM 148 CA ARG A 9 4.133 5.689 -3.264 1.00 1.00 C ATOM 149 C ARG A 9 3.931 4.260 -3.781 1.00 1.00 C ATOM 150 O ARG A 9 4.913 3.582 -4.083 1.00 1.00 O ATOM 151 CB ARG A 9 4.979 6.482 -4.263 1.00 1.00 C ATOM 152 CG ARG A 9 4.976 7.962 -3.873 1.00 1.00 C ATOM 153 CD ARG A 9 5.904 8.736 -4.809 1.00 1.00 C ATOM 154 NE ARG A 9 5.790 10.170 -4.565 1.00 1.00 N ATOM 155 CZ ARG A 9 6.616 11.033 -5.147 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.541 10.604 -5.962 1.00 1.00 N ATOM 157 NH2 ARG A 9 6.499 12.310 -4.907 1.00 1.00 N ATOM 0 H ARG A 9 5.832 5.662 -2.038 1.00 1.00 H new ATOM 0 HA ARG A 9 3.172 6.191 -3.147 1.00 1.00 H new ATOM 0 HB2 ARG A 9 6.000 6.100 -4.275 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.581 6.360 -5.270 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.964 8.363 -3.933 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.304 8.078 -2.840 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.935 8.415 -4.657 1.00 1.00 H new ATOM 0 HD3 ARG A 9 5.651 8.516 -5.846 1.00 1.00 H new ATOM 0 HE ARG A 9 5.064 10.516 -3.937 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.630 9.606 -6.152 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.175 11.267 -6.408 1.00 1.00 H new ATOM 0 HH21 ARG A 9 5.774 12.645 -4.273 1.00 1.00 H new ATOM 0 HH22 ARG A 9 7.133 12.973 -5.353 1.00 1.00 H new ATOM 171 N PRO A 10 2.717 3.760 -3.869 1.00 1.00 N ATOM 172 CA PRO A 10 2.492 2.364 -4.331 1.00 1.00 C ATOM 173 C PRO A 10 2.720 2.214 -5.836 1.00 1.00 C ATOM 174 O PRO A 10 3.244 3.118 -6.487 1.00 1.00 O ATOM 175 CB PRO A 10 1.035 2.076 -3.939 1.00 1.00 C ATOM 176 CG PRO A 10 0.363 3.414 -3.922 1.00 1.00 C ATOM 177 CD PRO A 10 1.441 4.445 -3.554 1.00 1.00 C ATOM 0 HA PRO A 10 3.191 1.660 -3.880 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.560 1.405 -4.655 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.977 1.594 -2.963 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.073 3.640 -4.895 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.451 3.429 -3.197 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.328 5.363 -4.131 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.386 4.721 -2.501 1.00 1.00 H new ATOM 185 N TYR A 11 2.329 1.066 -6.381 1.00 1.00 N ATOM 186 CA TYR A 11 2.503 0.808 -7.805 1.00 1.00 C ATOM 187 C TYR A 11 1.583 1.701 -8.634 1.00 1.00 C ATOM 188 O TYR A 11 0.604 1.236 -9.214 1.00 1.00 O ATOM 189 CB TYR A 11 2.222 -0.670 -8.112 1.00 1.00 C ATOM 190 CG TYR A 11 0.926 -1.097 -7.459 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.900 -1.415 -6.093 1.00 1.00 C ATOM 192 CD2 TYR A 11 -0.248 -1.181 -8.216 1.00 1.00 C ATOM 193 CE1 TYR A 11 -0.297 -1.815 -5.490 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.447 -1.581 -7.611 1.00 1.00 C ATOM 195 CZ TYR A 11 -1.470 -1.897 -6.248 1.00 1.00 C ATOM 196 OH TYR A 11 -2.651 -2.291 -5.651 1.00 1.00 O ATOM 0 H TYR A 11 1.892 0.305 -5.861 1.00 1.00 H new ATOM 0 HA TYR A 11 3.535 1.037 -8.072 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.163 -0.821 -9.190 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.043 -1.288 -7.748 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.805 -1.351 -5.507 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.230 -0.937 -9.268 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -0.316 -2.061 -4.438 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.352 -1.645 -8.196 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.369 -2.294 -6.318 1.00 1.00 H new ATOM 206 N ILE A 12 1.915 2.991 -8.692 1.00 1.00 N ATOM 207 CA ILE A 12 1.123 3.958 -9.457 1.00 1.00 C ATOM 208 C ILE A 12 2.026 4.806 -10.349 1.00 1.00 C ATOM 209 O ILE A 12 3.230 4.904 -10.113 1.00 1.00 O ATOM 210 CB ILE A 12 0.333 4.854 -8.496 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.295 5.610 -7.567 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.597 3.974 -7.657 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.508 6.631 -6.741 1.00 1.00 C ATOM 0 H ILE A 12 2.726 3.391 -8.220 1.00 1.00 H new ATOM 0 HA ILE A 12 0.426 3.415 -10.095 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.247 5.579 -9.067 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.807 4.909 -6.907 1.00 1.00 H new ATOM 0 HG13 ILE A 12 2.063 6.115 -8.153 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.166 4.599 -6.968 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.284 3.440 -8.314 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.005 3.255 -7.090 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.189 7.168 -6.081 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.017 7.338 -7.409 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.243 6.114 -6.144 1.00 1.00 H new ATOM 225 N LEU A 13 1.440 5.412 -11.377 1.00 1.00 N ATOM 226 CA LEU A 13 2.205 6.243 -12.301 1.00 1.00 C ATOM 227 C LEU A 13 1.276 7.195 -13.051 1.00 1.00 C ATOM 228 O LEU A 13 1.278 8.370 -12.728 1.00 1.00 O ATOM 229 CB LEU A 13 2.953 5.348 -13.295 1.00 1.00 C ATOM 230 CG LEU A 13 3.739 6.194 -14.309 1.00 1.00 C ATOM 231 CD1 LEU A 13 4.738 7.109 -13.586 1.00 1.00 C ATOM 232 CD2 LEU A 13 4.496 5.254 -15.255 1.00 1.00 C ATOM 233 OXT LEU A 13 0.578 6.731 -13.938 1.00 1.00 O ATOM 0 H LEU A 13 0.445 5.344 -11.591 1.00 1.00 H new ATOM 0 HA LEU A 13 2.925 6.835 -11.735 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.636 4.691 -12.757 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.244 4.709 -13.821 1.00 1.00 H new ATOM 0 HG LEU A 13 3.045 6.817 -14.873 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.286 7.701 -14.319 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.199 7.775 -12.912 1.00 1.00 H new ATOM 0 HD13 LEU A 13 5.439 6.502 -13.013 1.00 1.00 H new ATOM 0 HD21 LEU A 13 5.058 5.843 -15.980 1.00 1.00 H new ATOM 0 HD22 LEU A 13 5.184 4.635 -14.679 1.00 1.00 H new ATOM 0 HD23 LEU A 13 3.785 4.616 -15.779 1.00 1.00 H new TER 245 LEU A 13