USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 CYS N :NH3+ 162:sc= -9.84! (180deg=-12!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.201 2.409 2.973 1.00 0.00 N ATOM 2 CA CYS A 1 -0.182 2.657 1.556 1.00 0.00 C ATOM 3 C CYS A 1 -1.697 2.477 1.417 1.00 0.00 C ATOM 4 O CYS A 1 -2.457 3.252 1.972 1.00 0.00 O ATOM 5 CB CYS A 1 0.680 1.668 0.740 1.00 0.00 C ATOM 6 SG CYS A 1 2.272 1.374 1.585 1.00 0.00 S ATOM 0 H1 CYS A 1 1.223 2.226 3.029 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.033 3.244 3.547 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.319 1.584 3.334 1.00 0.00 H new ATOM 0 HA CYS A 1 0.008 3.667 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.146 0.726 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.858 2.067 -0.258 1.00 0.00 H new ATOM 11 N PHE A 2 -2.164 1.445 0.790 1.00 0.00 N ATOM 12 CA PHE A 2 -3.640 1.226 0.756 1.00 0.00 C ATOM 13 C PHE A 2 -3.872 0.969 2.198 1.00 0.00 C ATOM 14 O PHE A 2 -4.056 1.879 2.973 1.00 0.00 O ATOM 15 CB PHE A 2 -3.847 0.018 -0.149 1.00 0.00 C ATOM 16 CG PHE A 2 -5.308 -0.123 -0.482 1.00 0.00 C ATOM 17 CD1 PHE A 2 -6.177 -0.732 0.429 1.00 0.00 C ATOM 18 CD2 PHE A 2 -5.793 0.346 -1.709 1.00 0.00 C ATOM 19 CE1 PHE A 2 -7.531 -0.869 0.117 1.00 0.00 C ATOM 20 CE2 PHE A 2 -7.150 0.209 -2.022 1.00 0.00 C ATOM 21 CZ PHE A 2 -8.017 -0.400 -1.110 1.00 0.00 C ATOM 0 H PHE A 2 -1.602 0.747 0.303 1.00 0.00 H new ATOM 0 HA PHE A 2 -4.301 2.004 0.375 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.265 0.133 -1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.488 -0.885 0.346 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -5.801 -1.096 1.374 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -5.120 0.813 -2.413 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.203 -1.336 0.821 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.527 0.573 -2.966 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.064 -0.509 -1.352 1.00 0.00 H new ATOM 31 N ARG A 3 -3.561 -0.169 2.605 1.00 0.00 N ATOM 32 CA ARG A 3 -3.433 -0.332 4.030 1.00 0.00 C ATOM 33 C ARG A 3 -1.991 0.182 4.029 1.00 0.00 C ATOM 34 O ARG A 3 -1.675 1.358 4.040 1.00 0.00 O ATOM 35 CB ARG A 3 -3.633 -1.850 4.150 1.00 0.00 C ATOM 36 CG ARG A 3 -4.298 -2.224 5.476 1.00 0.00 C ATOM 37 CD ARG A 3 -3.246 -2.223 6.590 1.00 0.00 C ATOM 38 NE ARG A 3 -2.332 -3.350 6.241 1.00 0.00 N ATOM 39 CZ ARG A 3 -2.620 -4.569 6.622 1.00 0.00 C ATOM 40 NH1 ARG A 3 -2.384 -4.943 7.850 1.00 0.00 N ATOM 41 NH2 ARG A 3 -3.138 -5.418 5.770 1.00 0.00 N ATOM 0 H ARG A 3 -3.389 -0.994 2.030 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.047 0.126 4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.246 -2.204 3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.669 -2.353 4.070 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.092 -1.515 5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.761 -3.208 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.710 -1.275 6.629 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.703 -2.371 7.568 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.483 -3.170 5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -1.975 -4.285 8.514 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.609 -5.893 8.146 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.318 -5.130 4.808 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -3.362 -6.367 6.068 1.00 0.00 H new ATOM 55 N ALA A 4 -1.255 -0.738 3.667 1.00 0.00 N ATOM 56 CA ALA A 4 0.101 -0.697 3.203 1.00 0.00 C ATOM 57 C ALA A 4 -0.148 -1.833 2.268 1.00 0.00 C ATOM 58 O ALA A 4 0.318 -2.921 2.481 1.00 0.00 O ATOM 59 CB ALA A 4 0.969 -1.040 4.409 1.00 0.00 C ATOM 0 H ALA A 4 -1.602 -1.697 3.675 1.00 0.00 H new ATOM 0 HA ALA A 4 0.575 0.188 2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.019 -1.025 4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.801 -0.307 5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.708 -2.033 4.774 1.00 0.00 H new ATOM 65 N ARG A 5 -1.097 -1.631 1.356 1.00 0.00 N ATOM 66 CA ARG A 5 -1.564 -2.774 0.518 1.00 0.00 C ATOM 67 C ARG A 5 -1.939 -2.339 -0.889 1.00 0.00 C ATOM 68 O ARG A 5 -2.757 -2.960 -1.538 1.00 0.00 O ATOM 69 CB ARG A 5 -2.795 -3.262 1.260 1.00 0.00 C ATOM 70 CG ARG A 5 -3.364 -4.508 0.573 1.00 0.00 C ATOM 71 CD ARG A 5 -4.815 -4.261 0.138 1.00 0.00 C ATOM 72 NE ARG A 5 -5.641 -4.664 1.304 1.00 0.00 N ATOM 73 CZ ARG A 5 -6.874 -5.048 1.125 1.00 0.00 C ATOM 74 NH1 ARG A 5 -7.135 -6.301 0.869 1.00 0.00 N ATOM 75 NH2 ARG A 5 -7.841 -4.173 1.195 1.00 0.00 N ATOM 0 H ARG A 5 -1.551 -0.737 1.170 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.791 -3.532 0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.538 -3.492 2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.549 -2.475 1.286 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.756 -4.763 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.321 -5.358 1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.977 -3.214 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.067 -4.847 -0.746 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.245 -4.640 2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.375 -6.978 0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.099 -6.603 0.729 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.630 -3.194 1.389 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.807 -4.469 1.056 1.00 0.00 H new ATOM 89 N GLY A 6 -1.376 -1.275 -1.368 1.00 0.00 N ATOM 90 CA GLY A 6 -1.770 -0.823 -2.762 1.00 0.00 C ATOM 91 C GLY A 6 -0.644 -1.087 -3.776 1.00 0.00 C ATOM 92 O GLY A 6 -0.868 -1.290 -4.952 1.00 0.00 O ATOM 0 H GLY A 6 -0.681 -0.701 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.673 -1.347 -3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.007 0.241 -2.748 1.00 0.00 H new ATOM 96 N TYR A 7 0.554 -1.108 -3.303 1.00 0.00 N ATOM 97 CA TYR A 7 1.749 -1.386 -4.135 1.00 0.00 C ATOM 98 C TYR A 7 2.340 -2.590 -3.465 1.00 0.00 C ATOM 99 O TYR A 7 1.624 -3.472 -3.012 1.00 0.00 O ATOM 100 CB TYR A 7 2.651 -0.151 -3.902 1.00 0.00 C ATOM 101 CG TYR A 7 1.845 1.123 -3.726 1.00 0.00 C ATOM 102 CD1 TYR A 7 1.010 1.283 -2.609 1.00 0.00 C ATOM 103 CD2 TYR A 7 1.930 2.149 -4.677 1.00 0.00 C ATOM 104 CE1 TYR A 7 0.262 2.456 -2.447 1.00 0.00 C ATOM 105 CE2 TYR A 7 1.182 3.321 -4.509 1.00 0.00 C ATOM 106 CZ TYR A 7 0.349 3.472 -3.397 1.00 0.00 C ATOM 107 OH TYR A 7 -0.388 4.630 -3.239 1.00 0.00 O ATOM 0 H TYR A 7 0.769 -0.935 -2.321 1.00 0.00 H new ATOM 0 HA TYR A 7 1.592 -1.554 -5.200 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.267 -0.315 -3.017 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.331 -0.035 -4.746 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.944 0.498 -1.871 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.572 2.036 -5.538 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.381 2.573 -1.587 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.249 4.111 -5.242 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.211 5.235 -3.989 1.00 0.00 H new ATOM 117 N GLY A 8 3.600 -2.520 -3.185 1.00 0.00 N ATOM 118 CA GLY A 8 4.161 -3.520 -2.283 1.00 0.00 C ATOM 119 C GLY A 8 3.292 -3.130 -1.136 1.00 0.00 C ATOM 120 O GLY A 8 3.249 -1.979 -0.770 1.00 0.00 O ATOM 0 H GLY A 8 4.252 -1.820 -3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.016 -4.547 -2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.227 -3.394 -2.092 1.00 0.00 H new ATOM 124 N PHE A 9 2.472 -3.980 -0.721 1.00 0.00 N ATOM 125 CA PHE A 9 1.453 -3.563 0.226 1.00 0.00 C ATOM 126 C PHE A 9 2.024 -2.558 1.173 1.00 0.00 C ATOM 127 O PHE A 9 1.758 -1.375 1.099 1.00 0.00 O ATOM 128 CB PHE A 9 0.978 -4.852 0.930 1.00 0.00 C ATOM 129 CG PHE A 9 0.746 -5.959 -0.093 1.00 0.00 C ATOM 130 CD1 PHE A 9 -0.211 -5.796 -1.111 1.00 0.00 C ATOM 131 CD2 PHE A 9 1.494 -7.143 -0.030 1.00 0.00 C ATOM 132 CE1 PHE A 9 -0.408 -6.811 -2.059 1.00 0.00 C ATOM 133 CE2 PHE A 9 1.289 -8.158 -0.980 1.00 0.00 C ATOM 134 CZ PHE A 9 0.341 -7.990 -1.992 1.00 0.00 C ATOM 0 H PHE A 9 2.451 -4.963 -0.992 1.00 0.00 H new ATOM 0 HA PHE A 9 0.605 -3.072 -0.252 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.722 -5.172 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.057 -4.656 1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.795 -4.889 -1.163 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.229 -7.275 0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.140 -6.682 -2.843 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.866 -9.070 -0.928 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.187 -8.770 -2.722 1.00 0.00 H new ATOM 144 N ARG A 10 2.765 -2.996 2.044 1.00 0.00 N ATOM 145 CA ARG A 10 3.302 -2.043 3.035 1.00 0.00 C ATOM 146 C ARG A 10 4.612 -1.352 2.609 1.00 0.00 C ATOM 147 O ARG A 10 5.529 -1.975 2.105 1.00 0.00 O ATOM 148 CB ARG A 10 3.489 -2.876 4.285 1.00 0.00 C ATOM 149 CG ARG A 10 4.349 -4.098 3.962 1.00 0.00 C ATOM 150 CD ARG A 10 5.183 -4.467 5.188 1.00 0.00 C ATOM 151 NE ARG A 10 6.037 -5.603 4.738 1.00 0.00 N ATOM 152 CZ ARG A 10 5.922 -6.783 5.293 1.00 0.00 C ATOM 153 NH1 ARG A 10 4.935 -7.567 4.960 1.00 0.00 N ATOM 154 NH2 ARG A 10 6.803 -7.188 6.168 1.00 0.00 N ATOM 0 H ARG A 10 3.051 -3.969 2.153 1.00 0.00 H new ATOM 0 HA ARG A 10 2.619 -1.205 3.172 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.964 -2.280 5.064 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.520 -3.192 4.672 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.716 -4.937 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.001 -3.884 3.115 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.789 -3.625 5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.549 -4.756 6.026 1.00 0.00 H new ATOM 0 HE ARG A 10 6.717 -5.460 3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.252 -7.261 4.267 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.846 -8.486 5.393 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.585 -6.584 6.422 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.709 -8.108 6.598 1.00 0.00 H new ATOM 168 N GLY A 11 4.696 -0.051 2.868 1.00 0.00 N ATOM 169 CA GLY A 11 5.937 0.739 2.560 1.00 0.00 C ATOM 170 C GLY A 11 5.710 1.839 1.487 1.00 0.00 C ATOM 171 O GLY A 11 6.068 2.985 1.678 1.00 0.00 O ATOM 0 H GLY A 11 3.942 0.495 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.301 1.204 3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.717 0.060 2.216 1.00 0.00 H new ATOM 175 N PRO A 12 5.196 1.425 0.377 1.00 0.00 N ATOM 176 CA PRO A 12 4.992 2.329 -0.791 1.00 0.00 C ATOM 177 C PRO A 12 4.337 3.733 -0.577 1.00 0.00 C ATOM 178 O PRO A 12 5.010 4.686 -0.227 1.00 0.00 O ATOM 179 CB PRO A 12 4.158 1.421 -1.663 1.00 0.00 C ATOM 180 CG PRO A 12 4.873 0.111 -1.534 1.00 0.00 C ATOM 181 CD PRO A 12 5.432 0.066 -0.133 1.00 0.00 C ATOM 0 HA PRO A 12 5.946 2.683 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.127 1.358 -1.315 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.125 1.767 -2.696 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.192 -0.722 -1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.670 0.029 -2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.928 -0.684 0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.493 -0.184 -0.132 1.00 0.00 H new ATOM 189 N GLY A 13 3.075 3.895 -0.939 1.00 0.00 N ATOM 190 CA GLY A 13 2.420 5.259 -0.937 1.00 0.00 C ATOM 191 C GLY A 13 1.784 5.746 0.378 1.00 0.00 C ATOM 192 O GLY A 13 2.402 6.458 1.143 1.00 0.00 O ATOM 0 H GLY A 13 2.465 3.134 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.169 5.991 -1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.646 5.260 -1.704 1.00 0.00 H new ATOM 196 N LEU A 14 0.524 5.457 0.588 1.00 0.00 N ATOM 197 CA LEU A 14 -0.182 5.991 1.807 1.00 0.00 C ATOM 198 C LEU A 14 0.168 5.155 3.026 1.00 0.00 C ATOM 199 O LEU A 14 -0.696 4.698 3.759 1.00 0.00 O ATOM 200 CB LEU A 14 -1.719 5.920 1.568 1.00 0.00 C ATOM 201 CG LEU A 14 -2.119 5.980 0.079 1.00 0.00 C ATOM 202 CD1 LEU A 14 -2.108 4.576 -0.524 1.00 0.00 C ATOM 203 CD2 LEU A 14 -3.548 6.530 -0.033 1.00 0.00 C ATOM 0 H LEU A 14 -0.049 4.878 -0.025 1.00 0.00 H new ATOM 0 HA LEU A 14 0.130 7.021 1.981 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.103 4.996 2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.198 6.743 2.097 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.412 6.618 -0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.392 4.629 -1.575 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.108 4.151 -0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.817 3.944 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.839 6.576 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.233 5.875 0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.588 7.530 0.399 1.00 0.00 H new ATOM 215 N CYS A 15 1.423 4.960 3.261 1.00 0.00 N ATOM 216 CA CYS A 15 1.841 4.165 4.432 1.00 0.00 C ATOM 217 C CYS A 15 2.363 5.129 5.504 1.00 0.00 C ATOM 218 O CYS A 15 2.456 6.315 5.271 1.00 0.00 O ATOM 219 CB CYS A 15 2.949 3.226 3.930 1.00 0.00 C ATOM 220 SG CYS A 15 2.966 3.199 2.109 1.00 0.00 S ATOM 221 OXT CYS A 15 2.721 4.679 6.673 1.00 0.00 O ATOM 0 H CYS A 15 2.185 5.320 2.687 1.00 0.00 H new ATOM 0 HA CYS A 15 1.029 3.585 4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.917 3.558 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.786 2.219 4.315 1.00 0.00 H new