USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.561 -2.089 -0.868 1.00 0.00 N ATOM 9 CA ASP A 2 -9.993 -2.502 -2.132 1.00 0.00 C ATOM 10 C ASP A 2 -8.507 -2.649 -1.933 1.00 0.00 C ATOM 11 O ASP A 2 -7.803 -1.658 -1.711 1.00 0.00 O ATOM 12 CB ASP A 2 -10.285 -1.439 -3.193 1.00 0.00 C ATOM 13 CG ASP A 2 -9.714 -1.759 -4.545 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.381 -2.478 -5.322 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.619 -1.258 -4.884 1.00 0.00 O ATOM 0 HA ASP A 2 -10.424 -3.446 -2.466 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.364 -1.317 -3.284 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.884 -0.483 -2.856 1.00 0.00 H new ATOM 20 N CYS A 3 -8.029 -3.853 -1.945 1.00 0.00 N ATOM 21 CA CYS A 3 -6.641 -4.079 -1.668 1.00 0.00 C ATOM 22 C CYS A 3 -5.819 -4.172 -2.913 1.00 0.00 C ATOM 23 O CYS A 3 -6.146 -4.904 -3.853 1.00 0.00 O ATOM 24 CB CYS A 3 -6.419 -5.287 -0.787 1.00 0.00 C ATOM 25 SG CYS A 3 -7.263 -5.206 0.832 1.00 0.00 S ATOM 0 H CYS A 3 -8.574 -4.693 -2.142 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.303 -3.202 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.761 -6.176 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.349 -5.408 -0.619 1.00 0.00 H new ATOM 30 N ARG A 4 -4.758 -3.421 -2.916 1.00 0.00 N ATOM 31 CA ARG A 4 -3.821 -3.370 -4.040 1.00 0.00 C ATOM 32 C ARG A 4 -2.409 -3.499 -3.510 1.00 0.00 C ATOM 33 O ARG A 4 -2.073 -2.908 -2.486 1.00 0.00 O ATOM 34 CB ARG A 4 -3.971 -2.048 -4.832 1.00 0.00 C ATOM 35 CG ARG A 4 -5.376 -1.807 -5.370 1.00 0.00 C ATOM 36 CD ARG A 4 -5.792 -2.870 -6.372 1.00 0.00 C ATOM 37 NE ARG A 4 -7.240 -2.892 -6.554 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.895 -3.699 -7.385 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.233 -4.421 -8.283 1.00 0.00 N ATOM 40 NH2 ARG A 4 -9.209 -3.770 -7.322 1.00 0.00 N ATOM 0 H ARG A 4 -4.500 -2.814 -2.138 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.041 -4.193 -4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.692 -1.215 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.269 -2.054 -5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.084 -1.793 -4.541 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.420 -0.826 -5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.306 -2.680 -7.329 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.452 -3.848 -6.030 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.793 -2.238 -6.001 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.216 -4.359 -8.338 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.741 -5.038 -8.917 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.718 -3.208 -6.639 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.717 -4.386 -7.956 1.00 0.00 H new ATOM 54 N CYS A 5 -1.594 -4.266 -4.166 1.00 0.00 N ATOM 55 CA CYS A 5 -0.247 -4.448 -3.704 1.00 0.00 C ATOM 56 C CYS A 5 0.697 -3.603 -4.476 1.00 0.00 C ATOM 57 O CYS A 5 0.693 -3.605 -5.701 1.00 0.00 O ATOM 58 CB CYS A 5 0.173 -5.894 -3.702 1.00 0.00 C ATOM 59 SG CYS A 5 -0.935 -6.983 -2.735 1.00 0.00 S ATOM 0 H CYS A 5 -1.833 -4.774 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.218 -4.122 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.213 -6.253 -4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.183 -5.969 -3.299 1.00 0.00 H new ATOM 64 N LEU A 6 1.490 -2.875 -3.759 1.00 0.00 N ATOM 65 CA LEU A 6 2.413 -1.927 -4.347 1.00 0.00 C ATOM 66 C LEU A 6 3.758 -2.076 -3.667 1.00 0.00 C ATOM 67 O LEU A 6 3.845 -2.638 -2.572 1.00 0.00 O ATOM 68 CB LEU A 6 1.885 -0.490 -4.135 1.00 0.00 C ATOM 69 CG LEU A 6 0.477 -0.178 -4.682 1.00 0.00 C ATOM 70 CD1 LEU A 6 0.051 1.223 -4.288 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.431 -0.328 -6.198 1.00 0.00 C ATOM 0 H LEU A 6 1.525 -2.913 -2.740 1.00 0.00 H new ATOM 0 HA LEU A 6 2.511 -2.117 -5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.887 -0.282 -3.065 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.590 0.202 -4.596 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.216 -0.896 -4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.945 1.425 -4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.034 1.306 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.757 1.946 -4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.574 -0.102 -6.556 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.142 0.361 -6.654 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.692 -1.351 -6.470 1.00 0.00 H new ATOM 83 N CYS A 7 4.800 -1.627 -4.288 1.00 0.00 N ATOM 84 CA CYS A 7 6.083 -1.675 -3.648 1.00 0.00 C ATOM 85 C CYS A 7 6.589 -0.273 -3.437 1.00 0.00 C ATOM 86 O CYS A 7 6.606 0.538 -4.364 1.00 0.00 O ATOM 87 CB CYS A 7 7.093 -2.543 -4.416 1.00 0.00 C ATOM 88 SG CYS A 7 6.570 -4.287 -4.686 1.00 0.00 S ATOM 0 H CYS A 7 4.794 -1.227 -5.226 1.00 0.00 H new ATOM 0 HA CYS A 7 5.964 -2.157 -2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.283 -2.082 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.038 -2.542 -3.872 1.00 0.00 H new ATOM 93 N ARG A 8 6.939 0.026 -2.222 1.00 0.00 N ATOM 94 CA ARG A 8 7.408 1.329 -1.863 1.00 0.00 C ATOM 95 C ARG A 8 8.875 1.268 -1.450 1.00 0.00 C ATOM 96 O ARG A 8 9.206 0.794 -0.353 1.00 0.00 O ATOM 97 CB ARG A 8 6.539 1.911 -0.732 1.00 0.00 C ATOM 98 CG ARG A 8 6.964 3.298 -0.249 1.00 0.00 C ATOM 99 CD ARG A 8 6.813 4.343 -1.335 1.00 0.00 C ATOM 100 NE ARG A 8 7.338 5.643 -0.921 1.00 0.00 N ATOM 101 CZ ARG A 8 7.271 6.761 -1.645 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.611 6.769 -2.797 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.839 7.871 -1.206 1.00 0.00 N ATOM 0 H ARG A 8 6.906 -0.634 -1.445 1.00 0.00 H new ATOM 0 HA ARG A 8 7.328 1.987 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.506 1.962 -1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.560 1.224 0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.363 3.582 0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.002 3.265 0.082 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.334 4.011 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.760 4.444 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 8 7.790 5.699 -0.008 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.154 5.919 -3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.560 7.625 -3.350 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.330 7.874 -0.312 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.787 8.725 -1.761 1.00 0.00 H new ATOM 117 N ARG A 9 9.743 1.674 -2.371 1.00 0.00 N ATOM 118 CA ARG A 9 11.199 1.807 -2.156 1.00 0.00 C ATOM 119 C ARG A 9 11.869 0.470 -1.848 1.00 0.00 C ATOM 120 O ARG A 9 12.959 0.420 -1.288 1.00 0.00 O ATOM 121 CB ARG A 9 11.489 2.828 -1.047 1.00 0.00 C ATOM 122 CG ARG A 9 10.959 4.235 -1.333 1.00 0.00 C ATOM 123 CD ARG A 9 11.614 4.850 -2.565 1.00 0.00 C ATOM 124 NE ARG A 9 13.059 5.048 -2.380 1.00 0.00 N ATOM 125 CZ ARG A 9 14.010 4.791 -3.295 1.00 0.00 C ATOM 126 NH1 ARG A 9 13.677 4.328 -4.503 1.00 0.00 N ATOM 127 NH2 ARG A 9 15.289 5.016 -2.998 1.00 0.00 N ATOM 0 H ARG A 9 9.456 1.929 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 9 11.628 2.168 -3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.051 2.470 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.567 2.883 -0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.880 4.194 -1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.140 4.874 -0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.444 4.204 -3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.142 5.807 -2.786 1.00 0.00 H new ATOM 0 HE ARG A 9 13.367 5.412 -1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.697 4.168 -4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.403 4.135 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.543 5.381 -2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.015 4.823 -3.688 1.00 0.00 H new ATOM 141 N GLY A 10 11.224 -0.592 -2.223 1.00 0.00 N ATOM 142 CA GLY A 10 11.752 -1.910 -1.985 1.00 0.00 C ATOM 143 C GLY A 10 10.859 -2.715 -1.081 1.00 0.00 C ATOM 144 O GLY A 10 10.904 -3.946 -1.080 1.00 0.00 O ATOM 0 H GLY A 10 10.322 -0.576 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.872 -2.431 -2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.743 -1.829 -1.539 1.00 0.00 H new ATOM 148 N ASP A 11 10.037 -2.037 -0.317 1.00 0.00 N ATOM 149 CA ASP A 11 9.127 -2.716 0.581 1.00 0.00 C ATOM 150 C ASP A 11 7.836 -2.980 -0.122 1.00 0.00 C ATOM 151 O ASP A 11 7.082 -2.050 -0.422 1.00 0.00 O ATOM 152 CB ASP A 11 8.853 -1.902 1.847 1.00 0.00 C ATOM 153 CG ASP A 11 7.884 -2.609 2.791 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.302 -3.544 3.484 1.00 0.00 O ATOM 155 OD2 ASP A 11 6.693 -2.232 2.875 1.00 0.00 O ATOM 0 H ASP A 11 9.977 -1.019 -0.297 1.00 0.00 H new ATOM 0 HA ASP A 11 9.598 -3.652 0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 11 9.793 -1.716 2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 11 8.444 -0.930 1.570 1.00 0.00 H new ATOM 160 N CYS A 12 7.598 -4.206 -0.451 1.00 0.00 N ATOM 161 CA CYS A 12 6.357 -4.554 -1.049 1.00 0.00 C ATOM 162 C CYS A 12 5.348 -4.799 0.001 1.00 0.00 C ATOM 163 O CYS A 12 5.539 -5.619 0.918 1.00 0.00 O ATOM 164 CB CYS A 12 6.474 -5.695 -1.995 1.00 0.00 C ATOM 165 SG CYS A 12 7.657 -5.378 -3.351 1.00 0.00 S ATOM 0 H CYS A 12 8.247 -4.981 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 12 6.028 -3.711 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.787 -6.584 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.493 -5.911 -2.419 1.00 0.00 H new ATOM 170 N ARG A 13 4.298 -4.094 -0.118 1.00 0.00 N ATOM 171 CA ARG A 13 3.272 -4.072 0.880 1.00 0.00 C ATOM 172 C ARG A 13 1.923 -3.989 0.192 1.00 0.00 C ATOM 173 O ARG A 13 1.809 -3.444 -0.912 1.00 0.00 O ATOM 174 CB ARG A 13 3.486 -2.835 1.761 1.00 0.00 C ATOM 175 CG ARG A 13 2.738 -2.833 3.084 1.00 0.00 C ATOM 176 CD ARG A 13 3.219 -3.955 3.998 1.00 0.00 C ATOM 177 NE ARG A 13 4.676 -3.914 4.223 1.00 0.00 N ATOM 178 CZ ARG A 13 5.324 -4.549 5.214 1.00 0.00 C ATOM 179 NH1 ARG A 13 4.656 -5.200 6.161 1.00 0.00 N ATOM 180 NH2 ARG A 13 6.644 -4.507 5.267 1.00 0.00 N ATOM 0 H ARG A 13 4.108 -3.497 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 13 3.307 -4.972 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.552 -2.738 1.967 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.189 -1.952 1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.877 -1.873 3.581 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.670 -2.945 2.900 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.704 -3.885 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.949 -4.916 3.561 1.00 0.00 H new ATOM 0 HE ARG A 13 5.236 -3.360 3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.636 -5.223 6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.163 -5.677 6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.167 -3.994 4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.140 -4.988 6.018 1.00 0.00 H new ATOM 194 N CYS A 14 0.921 -4.530 0.792 1.00 0.00 N ATOM 195 CA CYS A 14 -0.373 -4.444 0.208 1.00 0.00 C ATOM 196 C CYS A 14 -1.214 -3.440 0.960 1.00 0.00 C ATOM 197 O CYS A 14 -1.470 -3.585 2.151 1.00 0.00 O ATOM 198 CB CYS A 14 -1.044 -5.812 0.092 1.00 0.00 C ATOM 199 SG CYS A 14 -0.090 -7.039 -0.886 1.00 0.00 S ATOM 0 H CYS A 14 0.970 -5.032 1.678 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.267 -4.086 -0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.207 -6.210 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.026 -5.685 -0.364 1.00 0.00 H new ATOM 204 N ILE A 15 -1.616 -2.415 0.271 1.00 0.00 N ATOM 205 CA ILE A 15 -2.361 -1.350 0.866 1.00 0.00 C ATOM 206 C ILE A 15 -3.826 -1.511 0.490 1.00 0.00 C ATOM 207 O ILE A 15 -4.160 -1.876 -0.650 1.00 0.00 O ATOM 208 CB ILE A 15 -1.807 0.056 0.423 1.00 0.00 C ATOM 209 CG1 ILE A 15 -2.556 1.215 1.103 1.00 0.00 C ATOM 210 CG2 ILE A 15 -1.823 0.226 -1.093 1.00 0.00 C ATOM 211 CD1 ILE A 15 -2.384 1.274 2.605 1.00 0.00 C ATOM 0 H ILE A 15 -1.435 -2.294 -0.725 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.258 -1.398 1.950 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.769 0.090 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.212 2.156 0.673 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.618 1.129 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.433 1.210 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.202 -0.544 -1.552 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.846 0.133 -1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.945 2.120 3.002 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.755 0.351 3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.328 1.394 2.846 1.00 0.00 H new ATOM 223 N CYS A 16 -4.684 -1.326 1.429 1.00 0.00 N ATOM 224 CA CYS A 16 -6.074 -1.453 1.165 1.00 0.00 C ATOM 225 C CYS A 16 -6.755 -0.113 1.278 1.00 0.00 C ATOM 226 O CYS A 16 -6.627 0.578 2.292 1.00 0.00 O ATOM 227 CB CYS A 16 -6.727 -2.485 2.083 1.00 0.00 C ATOM 228 SG CYS A 16 -5.978 -4.156 2.004 1.00 0.00 S ATOM 0 H CYS A 16 -4.447 -1.085 2.391 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.192 -1.812 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.673 -2.125 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.784 -2.562 1.828 1.00 0.00 H new ATOM 233 N THR A 17 -7.457 0.254 0.252 1.00 0.00 N ATOM 234 CA THR A 17 -8.143 1.514 0.234 1.00 0.00 C ATOM 235 C THR A 17 -9.619 1.243 0.064 1.00 0.00 C ATOM 236 O THR A 17 -10.017 0.633 -0.911 1.00 0.00 O ATOM 237 CB THR A 17 -7.681 2.367 -0.941 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.253 2.253 -1.091 1.00 0.00 O ATOM 239 CG2 THR A 17 -8.044 3.831 -0.723 1.00 0.00 C ATOM 0 H THR A 17 -7.572 -0.305 -0.593 1.00 0.00 H new ATOM 0 HA THR A 17 -7.934 2.045 1.163 1.00 0.00 H new ATOM 0 HB THR A 17 -8.181 2.010 -1.841 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.959 2.801 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.704 4.421 -1.574 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.125 3.927 -0.623 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.562 4.194 0.185 1.00 0.00 H new