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+ -122:sc= -14! (180deg=-16.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.918 2.624 -0.678 1.00 0.00 N ATOM 2 CA CYS A 1 -2.133 2.867 0.145 1.00 0.00 C ATOM 3 C CYS A 1 -1.781 2.921 1.630 1.00 0.00 C ATOM 4 O CYS A 1 -1.001 3.737 2.064 1.00 0.00 O ATOM 5 CB CYS A 1 -3.087 1.720 -0.191 1.00 0.00 C ATOM 6 SG CYS A 1 -4.777 2.136 0.340 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.800 3.400 -1.360 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.083 2.577 -0.059 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.020 1.725 -1.191 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.597 3.829 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.072 1.526 -1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.757 0.806 0.303 1.00 0.00 H new ATOM 11 N PHE A 2 -2.391 2.110 2.415 1.00 0.00 N ATOM 12 CA PHE A 2 -2.135 2.160 3.886 1.00 0.00 C ATOM 13 C PHE A 2 -1.088 1.162 4.269 1.00 0.00 C ATOM 14 O PHE A 2 0.063 1.506 4.528 1.00 0.00 O ATOM 15 CB PHE A 2 -3.479 1.880 4.547 1.00 0.00 C ATOM 16 CG PHE A 2 -3.552 2.717 5.791 1.00 0.00 C ATOM 17 CD1 PHE A 2 -2.703 2.422 6.857 1.00 0.00 C ATOM 18 CD2 PHE A 2 -4.423 3.813 5.863 1.00 0.00 C ATOM 19 CE1 PHE A 2 -2.719 3.212 8.005 1.00 0.00 C ATOM 20 CE2 PHE A 2 -4.435 4.613 7.013 1.00 0.00 C ATOM 21 CZ PHE A 2 -3.582 4.310 8.084 1.00 0.00 C ATOM 0 H PHE A 2 -3.063 1.404 2.115 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.748 3.127 4.208 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.298 2.126 3.871 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.574 0.822 4.791 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.031 1.579 6.793 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -5.081 4.039 5.037 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.066 2.977 8.832 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.100 5.462 7.075 1.00 0.00 H new ATOM 0 HZ PHE A 2 -3.591 4.925 8.971 1.00 0.00 H new ATOM 31 N ARG A 3 -1.417 -0.065 4.149 1.00 0.00 N ATOM 32 CA ARG A 3 -0.390 -1.060 4.318 1.00 0.00 C ATOM 33 C ARG A 3 0.204 -0.832 2.969 1.00 0.00 C ATOM 34 O ARG A 3 -0.387 -1.193 2.005 1.00 0.00 O ATOM 35 CB ARG A 3 -1.128 -2.389 4.434 1.00 0.00 C ATOM 36 CG ARG A 3 -0.538 -3.251 5.563 1.00 0.00 C ATOM 37 CD ARG A 3 -0.386 -2.407 6.829 1.00 0.00 C ATOM 38 NE ARG A 3 1.080 -2.158 6.953 1.00 0.00 N ATOM 39 CZ ARG A 3 1.747 -2.653 7.956 1.00 0.00 C ATOM 40 NH1 ARG A 3 1.460 -3.842 8.405 1.00 0.00 N ATOM 41 NH2 ARG A 3 2.704 -1.957 8.508 1.00 0.00 N ATOM 0 H ARG A 3 -2.352 -0.415 3.942 1.00 0.00 H new ATOM 0 HA ARG A 3 0.313 -1.036 5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.185 -2.206 4.626 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.064 -2.928 3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.187 -4.105 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.431 -3.649 5.261 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -0.940 -1.472 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.772 -2.932 7.702 1.00 0.00 H new ATOM 0 HE ARG A 3 1.562 -1.598 6.250 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.713 -4.385 7.971 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.982 -4.230 9.191 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.928 -1.027 8.154 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.227 -2.343 9.294 1.00 0.00 H new ATOM 55 N ALA A 4 1.238 -0.031 2.900 1.00 0.00 N ATOM 56 CA ALA A 4 1.714 0.490 1.569 1.00 0.00 C ATOM 57 C ALA A 4 1.224 -0.482 0.551 1.00 0.00 C ATOM 58 O ALA A 4 1.894 -1.339 -0.004 1.00 0.00 O ATOM 59 CB ALA A 4 3.245 0.564 1.632 1.00 0.00 C ATOM 0 H ALA A 4 1.777 0.288 3.705 1.00 0.00 H new ATOM 0 HA ALA A 4 1.344 1.484 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.631 0.938 0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.544 1.237 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 4 3.650 -0.430 1.821 1.00 0.00 H new ATOM 65 N ARG A 5 -0.076 -0.336 0.437 1.00 0.00 N ATOM 66 CA ARG A 5 -0.925 -1.200 -0.402 1.00 0.00 C ATOM 67 C ARG A 5 -1.272 -0.493 -1.696 1.00 0.00 C ATOM 68 O ARG A 5 -2.207 -0.855 -2.391 1.00 0.00 O ATOM 69 CB ARG A 5 -2.134 -1.444 0.529 1.00 0.00 C ATOM 70 CG ARG A 5 -3.505 -1.471 -0.181 1.00 0.00 C ATOM 71 CD ARG A 5 -4.584 -1.414 0.911 1.00 0.00 C ATOM 72 NE ARG A 5 -5.856 -1.890 0.296 1.00 0.00 N ATOM 73 CZ ARG A 5 -6.955 -1.857 1.009 1.00 0.00 C ATOM 74 NH1 ARG A 5 -7.038 -2.558 2.107 1.00 0.00 N ATOM 75 NH2 ARG A 5 -7.957 -1.108 0.639 1.00 0.00 N ATOM 0 H ARG A 5 -0.596 0.393 0.925 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.471 -2.134 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.990 -2.393 1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.151 -0.665 1.291 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.602 -0.626 -0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.611 -2.376 -0.779 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.308 -2.041 1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.696 -0.398 1.289 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.871 -2.236 -0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.249 -3.130 2.408 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.892 -2.534 2.664 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.887 -0.545 -0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.810 -1.086 1.197 1.00 0.00 H new ATOM 89 N GLY A 6 -0.459 0.447 -2.094 1.00 0.00 N ATOM 90 CA GLY A 6 -0.696 1.071 -3.415 1.00 0.00 C ATOM 91 C GLY A 6 -0.489 -0.099 -4.358 1.00 0.00 C ATOM 92 O GLY A 6 -1.045 -0.184 -5.422 1.00 0.00 O ATOM 0 H GLY A 6 0.342 0.801 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.700 1.487 -3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.003 1.884 -3.614 1.00 0.00 H new ATOM 96 N TYR A 7 0.284 -1.041 -3.864 1.00 0.00 N ATOM 97 CA TYR A 7 0.571 -2.333 -4.552 1.00 0.00 C ATOM 98 C TYR A 7 0.060 -3.449 -3.615 1.00 0.00 C ATOM 99 O TYR A 7 -0.685 -4.321 -3.997 1.00 0.00 O ATOM 100 CB TYR A 7 2.101 -2.339 -4.722 1.00 0.00 C ATOM 101 CG TYR A 7 2.685 -3.737 -4.961 1.00 0.00 C ATOM 102 CD1 TYR A 7 2.455 -4.754 -4.034 1.00 0.00 C ATOM 103 CD2 TYR A 7 3.567 -3.982 -6.035 1.00 0.00 C ATOM 104 CE1 TYR A 7 3.087 -5.982 -4.141 1.00 0.00 C ATOM 105 CE2 TYR A 7 4.176 -5.242 -6.160 1.00 0.00 C ATOM 106 CZ TYR A 7 3.942 -6.234 -5.203 1.00 0.00 C ATOM 107 OH TYR A 7 4.601 -7.438 -5.278 1.00 0.00 O ATOM 0 H TYR A 7 0.750 -0.954 -2.961 1.00 0.00 H new ATOM 0 HA TYR A 7 0.094 -2.474 -5.522 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.368 -1.694 -5.559 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.559 -1.910 -3.831 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.771 -4.580 -3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.773 -3.205 -6.757 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.913 -6.744 -3.396 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.827 -5.445 -6.998 1.00 0.00 H new ATOM 0 HH TYR A 7 5.160 -7.455 -6.083 1.00 0.00 H new ATOM 117 N GLY A 8 0.460 -3.390 -2.368 1.00 0.00 N ATOM 118 CA GLY A 8 0.012 -4.429 -1.340 1.00 0.00 C ATOM 119 C GLY A 8 1.239 -5.091 -0.678 1.00 0.00 C ATOM 120 O GLY A 8 1.160 -6.169 -0.126 1.00 0.00 O ATOM 0 H GLY A 8 1.081 -2.669 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.608 -3.954 -0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.602 -5.188 -1.824 1.00 0.00 H new ATOM 124 N PHE A 9 2.340 -4.404 -0.673 1.00 0.00 N ATOM 125 CA PHE A 9 3.572 -4.855 -0.014 1.00 0.00 C ATOM 126 C PHE A 9 3.874 -3.706 0.898 1.00 0.00 C ATOM 127 O PHE A 9 4.693 -2.858 0.608 1.00 0.00 O ATOM 128 CB PHE A 9 4.633 -5.056 -1.112 1.00 0.00 C ATOM 129 CG PHE A 9 4.750 -3.851 -2.033 1.00 0.00 C ATOM 130 CD1 PHE A 9 4.248 -2.612 -1.642 1.00 0.00 C ATOM 131 CD2 PHE A 9 5.409 -3.970 -3.276 1.00 0.00 C ATOM 132 CE1 PHE A 9 4.393 -1.498 -2.465 1.00 0.00 C ATOM 133 CE2 PHE A 9 5.550 -2.839 -4.109 1.00 0.00 C ATOM 134 CZ PHE A 9 5.040 -1.607 -3.696 1.00 0.00 C ATOM 0 H PHE A 9 2.431 -3.496 -1.129 1.00 0.00 H new ATOM 0 HA PHE A 9 3.521 -5.794 0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.600 -5.250 -0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.380 -5.937 -1.701 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.742 -2.514 -0.693 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.805 -4.925 -3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.002 -0.543 -2.148 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.050 -2.927 -5.062 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.146 -0.739 -4.329 1.00 0.00 H new ATOM 144 N ARG A 10 3.114 -3.592 1.913 1.00 0.00 N ATOM 145 CA ARG A 10 3.228 -2.404 2.780 1.00 0.00 C ATOM 146 C ARG A 10 4.677 -2.039 3.018 1.00 0.00 C ATOM 147 O ARG A 10 5.283 -2.353 4.017 1.00 0.00 O ATOM 148 CB ARG A 10 2.552 -2.816 4.077 1.00 0.00 C ATOM 149 CG ARG A 10 2.963 -4.252 4.412 1.00 0.00 C ATOM 150 CD ARG A 10 3.102 -4.397 5.928 1.00 0.00 C ATOM 151 NE ARG A 10 4.112 -5.466 6.134 1.00 0.00 N ATOM 152 CZ ARG A 10 4.318 -5.926 7.336 1.00 0.00 C ATOM 153 NH1 ARG A 10 3.407 -6.658 7.915 1.00 0.00 N ATOM 154 NH2 ARG A 10 5.427 -5.642 7.958 1.00 0.00 N ATOM 0 H ARG A 10 2.407 -4.271 2.193 1.00 0.00 H new ATOM 0 HA ARG A 10 2.768 -1.522 2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.841 -2.143 4.884 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.469 -2.747 3.977 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.218 -4.953 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.907 -4.496 3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.423 -3.461 6.384 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.149 -4.664 6.386 1.00 0.00 H new ATOM 0 HE ARG A 10 4.639 -5.836 5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.536 -6.869 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.565 -7.020 8.856 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.132 -5.061 7.504 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.590 -6.001 8.899 1.00 0.00 H new ATOM 168 N GLY A 11 5.210 -1.351 2.050 1.00 0.00 N ATOM 169 CA GLY A 11 6.612 -0.879 2.100 1.00 0.00 C ATOM 170 C GLY A 11 6.623 0.653 1.981 1.00 0.00 C ATOM 171 O GLY A 11 7.311 1.314 2.736 1.00 0.00 O ATOM 0 H GLY A 11 4.711 -1.090 1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.081 -1.188 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.189 -1.325 1.290 1.00 0.00 H new ATOM 175 N PRO A 12 5.831 1.179 1.051 1.00 0.00 N ATOM 176 CA PRO A 12 5.781 2.664 0.948 1.00 0.00 C ATOM 177 C PRO A 12 4.927 3.277 2.089 1.00 0.00 C ATOM 178 O PRO A 12 5.318 3.245 3.237 1.00 0.00 O ATOM 179 CB PRO A 12 5.161 2.892 -0.424 1.00 0.00 C ATOM 180 CG PRO A 12 5.712 1.792 -1.252 1.00 0.00 C ATOM 181 CD PRO A 12 5.867 0.600 -0.329 1.00 0.00 C ATOM 0 HA PRO A 12 6.756 3.141 1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.072 2.854 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.430 3.868 -0.827 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.044 1.557 -2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.671 2.075 -1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.064 -0.122 -0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.805 0.076 -0.514 1.00 0.00 H new ATOM 189 N GLY A 13 3.775 3.846 1.786 1.00 0.00 N ATOM 190 CA GLY A 13 2.919 4.470 2.859 1.00 0.00 C ATOM 191 C GLY A 13 2.066 5.577 2.215 1.00 0.00 C ATOM 192 O GLY A 13 2.514 6.697 2.069 1.00 0.00 O ATOM 0 H GLY A 13 3.391 3.905 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.279 3.717 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.544 4.884 3.650 1.00 0.00 H new ATOM 196 N LEU A 14 0.865 5.270 1.778 1.00 0.00 N ATOM 197 CA LEU A 14 0.040 6.321 1.084 1.00 0.00 C ATOM 198 C LEU A 14 -1.307 6.630 1.735 1.00 0.00 C ATOM 199 O LEU A 14 -1.534 7.693 2.277 1.00 0.00 O ATOM 200 CB LEU A 14 -0.191 5.766 -0.323 1.00 0.00 C ATOM 201 CG LEU A 14 1.156 5.518 -0.980 1.00 0.00 C ATOM 202 CD1 LEU A 14 1.545 4.053 -0.797 1.00 0.00 C ATOM 203 CD2 LEU A 14 1.064 5.845 -2.467 1.00 0.00 C ATOM 0 H LEU A 14 0.424 4.355 1.868 1.00 0.00 H new ATOM 0 HA LEU A 14 0.576 7.270 1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.763 4.839 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.775 6.470 -0.915 1.00 0.00 H new ATOM 0 HG LEU A 14 1.912 6.153 -0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.511 3.872 -1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.611 3.824 0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.791 3.416 -1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.030 5.667 -2.939 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.310 5.210 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.786 6.891 -2.593 1.00 0.00 H new ATOM 215 N CYS A 15 -2.216 5.729 1.588 1.00 0.00 N ATOM 216 CA CYS A 15 -3.614 5.941 2.081 1.00 0.00 C ATOM 217 C CYS A 15 -3.624 6.413 3.534 1.00 0.00 C ATOM 218 O CYS A 15 -4.447 7.219 3.920 1.00 0.00 O ATOM 219 CB CYS A 15 -4.297 4.574 2.031 1.00 0.00 C ATOM 220 SG CYS A 15 -4.840 4.160 0.357 1.00 0.00 S ATOM 221 OXT CYS A 15 -2.740 5.947 4.362 1.00 0.00 O ATOM 0 H CYS A 15 -2.059 4.827 1.138 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.112 6.694 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.608 3.809 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.155 4.571 2.703 1.00 0.00 H new TER 227 CYS A 15