USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.114 6.505 -1.229 1.00 0.00 N ATOM 9 CA CYS A 2 -1.534 5.102 -1.506 1.00 0.00 C ATOM 10 C CYS A 2 -1.829 4.374 -0.191 1.00 0.00 C ATOM 11 O CYS A 2 -2.687 3.515 -0.123 1.00 0.00 O ATOM 12 CB CYS A 2 -0.340 4.465 -2.219 1.00 0.00 C ATOM 13 SG CYS A 2 -0.833 3.962 -3.886 1.00 0.00 S ATOM 0 HA CYS A 2 -2.441 5.050 -2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.487 5.173 -2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.015 3.601 -1.657 1.00 0.00 H new ATOM 18 N CYS A 3 -1.123 4.711 0.855 1.00 0.00 N ATOM 19 CA CYS A 3 -1.360 4.039 2.166 1.00 0.00 C ATOM 20 C CYS A 3 -2.848 4.068 2.515 1.00 0.00 C ATOM 21 O CYS A 3 -3.357 3.187 3.176 1.00 0.00 O ATOM 22 CB CYS A 3 -0.556 4.851 3.182 1.00 0.00 C ATOM 23 SG CYS A 3 1.136 4.217 3.256 1.00 0.00 S ATOM 0 H CYS A 3 -0.392 5.423 0.859 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.058 2.992 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.549 5.904 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.023 4.788 4.165 1.00 0.00 H new ATOM 0 HG CYS A 3 1.821 4.908 4.118 1.00 0.00 H new ATOM 28 N SER A 4 -3.547 5.076 2.074 1.00 0.00 N ATOM 29 CA SER A 4 -5.002 5.159 2.379 1.00 0.00 C ATOM 30 C SER A 4 -5.683 3.825 2.062 1.00 0.00 C ATOM 31 O SER A 4 -6.492 3.333 2.824 1.00 0.00 O ATOM 32 CB SER A 4 -5.526 6.264 1.472 1.00 0.00 C ATOM 33 OG SER A 4 -6.374 7.126 2.221 1.00 0.00 O ATOM 0 H SER A 4 -3.174 5.845 1.517 1.00 0.00 H new ATOM 0 HA SER A 4 -5.198 5.369 3.430 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.695 6.829 1.051 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.075 5.833 0.635 1.00 0.00 H new ATOM 0 HG SER A 4 -6.711 7.839 1.640 1.00 0.00 H new ATOM 39 N ASP A 5 -5.356 3.234 0.945 1.00 0.00 N ATOM 40 CA ASP A 5 -5.979 1.928 0.581 1.00 0.00 C ATOM 41 C ASP A 5 -5.289 0.790 1.337 1.00 0.00 C ATOM 42 O ASP A 5 -4.136 0.889 1.706 1.00 0.00 O ATOM 43 CB ASP A 5 -5.748 1.782 -0.923 1.00 0.00 C ATOM 44 CG ASP A 5 -6.690 2.720 -1.681 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.811 2.895 -1.231 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.275 3.247 -2.700 1.00 0.00 O ATOM 0 H ASP A 5 -4.685 3.598 0.269 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.038 1.890 0.837 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.712 2.017 -1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.922 0.750 -1.229 1.00 0.00 H new ATOM 51 N VAL A 6 -5.982 -0.288 1.570 1.00 0.00 N ATOM 52 CA VAL A 6 -5.360 -1.426 2.299 1.00 0.00 C ATOM 53 C VAL A 6 -4.499 -2.259 1.342 1.00 0.00 C ATOM 54 O VAL A 6 -3.932 -3.265 1.718 1.00 0.00 O ATOM 55 CB VAL A 6 -6.538 -2.247 2.819 1.00 0.00 C ATOM 56 CG1 VAL A 6 -7.436 -1.364 3.688 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.345 -2.785 1.634 1.00 0.00 C ATOM 0 H VAL A 6 -6.952 -0.430 1.287 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.705 -1.097 3.106 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.164 -3.080 3.415 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.276 -1.952 4.058 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.862 -0.980 4.532 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.810 -0.530 3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.186 -3.371 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.717 -1.951 1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.707 -3.416 1.016 1.00 0.00 H new ATOM 67 N ARG A 7 -4.396 -1.844 0.106 1.00 0.00 N ATOM 68 CA ARG A 7 -3.572 -2.611 -0.873 1.00 0.00 C ATOM 69 C ARG A 7 -2.318 -1.816 -1.252 1.00 0.00 C ATOM 70 O ARG A 7 -1.272 -2.378 -1.513 1.00 0.00 O ATOM 71 CB ARG A 7 -4.478 -2.796 -2.091 1.00 0.00 C ATOM 72 CG ARG A 7 -4.642 -1.458 -2.813 1.00 0.00 C ATOM 73 CD ARG A 7 -5.901 -1.501 -3.680 1.00 0.00 C ATOM 74 NE ARG A 7 -5.509 -2.279 -4.888 1.00 0.00 N ATOM 75 CZ ARG A 7 -6.423 -2.843 -5.630 1.00 0.00 C ATOM 76 NH1 ARG A 7 -7.686 -2.718 -5.324 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.075 -3.529 -6.684 1.00 0.00 N ATOM 0 H ARG A 7 -4.846 -1.008 -0.267 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.231 -3.564 -0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.050 -3.536 -2.767 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.451 -3.175 -1.779 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.714 -0.647 -2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.768 -1.256 -3.432 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.727 -1.979 -3.153 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.231 -0.497 -3.947 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.524 -2.371 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.961 -2.178 -4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.398 -3.160 -5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.089 -3.624 -6.928 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.789 -3.970 -7.264 1.00 0.00 H new ATOM 91 N CYS A 8 -2.412 -0.514 -1.284 1.00 0.00 N ATOM 92 CA CYS A 8 -1.223 0.314 -1.645 1.00 0.00 C ATOM 93 C CYS A 8 -0.441 0.688 -0.385 1.00 0.00 C ATOM 94 O CYS A 8 0.301 1.650 -0.363 1.00 0.00 O ATOM 95 CB CYS A 8 -1.798 1.565 -2.311 1.00 0.00 C ATOM 96 SG CYS A 8 -0.852 1.943 -3.808 1.00 0.00 S ATOM 0 H CYS A 8 -3.260 0.013 -1.076 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.534 -0.216 -2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.847 1.407 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.759 2.408 -1.621 1.00 0.00 H new ATOM 101 N ARG A 9 -0.605 -0.064 0.667 1.00 0.00 N ATOM 102 CA ARG A 9 0.123 0.248 1.931 1.00 0.00 C ATOM 103 C ARG A 9 1.591 -0.174 1.820 1.00 0.00 C ATOM 104 O ARG A 9 2.356 -0.039 2.754 1.00 0.00 O ATOM 105 CB ARG A 9 -0.590 -0.575 3.004 1.00 0.00 C ATOM 106 CG ARG A 9 -0.369 -2.064 2.730 1.00 0.00 C ATOM 107 CD ARG A 9 0.845 -2.552 3.522 1.00 0.00 C ATOM 108 NE ARG A 9 0.551 -2.182 4.935 1.00 0.00 N ATOM 109 CZ ARG A 9 1.525 -2.030 5.792 1.00 0.00 C ATOM 110 NH1 ARG A 9 2.763 -2.212 5.422 1.00 0.00 N ATOM 111 NH2 ARG A 9 1.257 -1.699 7.026 1.00 0.00 N ATOM 0 H ARG A 9 -1.212 -0.883 0.707 1.00 0.00 H new ATOM 0 HA ARG A 9 0.119 1.314 2.158 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.209 -0.315 3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.656 -0.348 3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.255 -2.633 3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.212 -2.229 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.981 -3.628 3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.762 -2.079 3.172 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.415 -2.047 5.234 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.974 -2.474 4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.520 -2.092 6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.290 -1.560 7.318 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.015 -1.579 7.698 1.00 0.00 H new ATOM 125 N TYR A 10 1.991 -0.689 0.688 1.00 0.00 N ATOM 126 CA TYR A 10 3.410 -1.121 0.527 1.00 0.00 C ATOM 127 C TYR A 10 4.261 0.038 0.003 1.00 0.00 C ATOM 128 O TYR A 10 4.984 0.675 0.744 1.00 0.00 O ATOM 129 CB TYR A 10 3.366 -2.256 -0.496 1.00 0.00 C ATOM 130 CG TYR A 10 3.028 -3.550 0.199 1.00 0.00 C ATOM 131 CD1 TYR A 10 1.691 -3.919 0.375 1.00 0.00 C ATOM 132 CD2 TYR A 10 4.052 -4.381 0.666 1.00 0.00 C ATOM 133 CE1 TYR A 10 1.376 -5.120 1.017 1.00 0.00 C ATOM 134 CE2 TYR A 10 3.738 -5.582 1.310 1.00 0.00 C ATOM 135 CZ TYR A 10 2.399 -5.952 1.486 1.00 0.00 C ATOM 136 OH TYR A 10 2.088 -7.137 2.120 1.00 0.00 O ATOM 0 H TYR A 10 1.398 -0.829 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 10 3.853 -1.439 1.471 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.623 -2.039 -1.263 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.329 -2.343 -1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.902 -3.276 0.015 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.084 -4.095 0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.343 -5.406 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.528 -6.224 1.671 1.00 0.00 H new ATOM 0 HH TYR A 10 2.914 -7.595 2.382 1.00 0.00 H new ATOM 146 N ARG A 11 4.183 0.314 -1.269 1.00 0.00 N ATOM 147 CA ARG A 11 4.989 1.429 -1.844 1.00 0.00 C ATOM 148 C ARG A 11 4.210 2.745 -1.757 1.00 0.00 C ATOM 149 O ARG A 11 3.624 3.195 -2.722 1.00 0.00 O ATOM 150 CB ARG A 11 5.220 1.037 -3.302 1.00 0.00 C ATOM 151 CG ARG A 11 6.130 -0.191 -3.358 1.00 0.00 C ATOM 152 CD ARG A 11 5.858 -0.975 -4.644 1.00 0.00 C ATOM 153 NE ARG A 11 5.093 -2.178 -4.208 1.00 0.00 N ATOM 154 CZ ARG A 11 5.004 -3.218 -4.992 1.00 0.00 C ATOM 155 NH1 ARG A 11 5.579 -3.207 -6.165 1.00 0.00 N ATOM 156 NH2 ARG A 11 4.336 -4.270 -4.606 1.00 0.00 N ATOM 0 H ARG A 11 3.595 -0.185 -1.937 1.00 0.00 H new ATOM 0 HA ARG A 11 5.927 1.581 -1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.268 0.821 -3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.674 1.865 -3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.175 0.117 -3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.955 -0.826 -2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.286 -0.380 -5.355 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.788 -1.256 -5.139 1.00 0.00 H new ATOM 0 HE ARG A 11 4.638 -2.189 -3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.099 -2.384 -6.470 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.508 -4.021 -6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.883 -4.280 -3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.266 -5.083 -5.218 1.00 0.00 H new