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 -2.343 6.268 -1.817 1.00 0.00 N ATOM 9 CA CYS A 2 -2.164 4.796 -1.671 1.00 0.00 C ATOM 10 C CYS A 2 -2.365 4.373 -0.214 1.00 0.00 C ATOM 11 O CYS A 2 -3.290 3.658 0.110 1.00 0.00 O ATOM 12 CB CYS A 2 -0.722 4.528 -2.102 1.00 0.00 C ATOM 13 SG CYS A 2 -0.711 3.624 -3.672 1.00 0.00 S ATOM 0 HA CYS A 2 -2.885 4.237 -2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.184 5.470 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.205 3.951 -1.336 1.00 0.00 H new ATOM 18 N CYS A 3 -1.489 4.795 0.657 1.00 0.00 N ATOM 19 CA CYS A 3 -1.599 4.411 2.095 1.00 0.00 C ATOM 20 C CYS A 3 -3.062 4.355 2.543 1.00 0.00 C ATOM 21 O CYS A 3 -3.464 3.458 3.256 1.00 0.00 O ATOM 22 CB CYS A 3 -0.838 5.499 2.849 1.00 0.00 C ATOM 23 SG CYS A 3 0.926 5.079 2.905 1.00 0.00 S ATOM 0 H CYS A 3 -0.695 5.394 0.433 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.191 3.418 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.978 6.462 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.231 5.598 3.861 1.00 0.00 H new ATOM 0 HG CYS A 3 1.573 6.007 3.545 1.00 0.00 H new ATOM 28 N SER A 4 -3.861 5.294 2.128 1.00 0.00 N ATOM 29 CA SER A 4 -5.295 5.275 2.534 1.00 0.00 C ATOM 30 C SER A 4 -5.919 3.920 2.191 1.00 0.00 C ATOM 31 O SER A 4 -6.816 3.447 2.860 1.00 0.00 O ATOM 32 CB SER A 4 -5.941 6.387 1.723 1.00 0.00 C ATOM 33 OG SER A 4 -6.612 7.281 2.602 1.00 0.00 O ATOM 0 H SER A 4 -3.587 6.072 1.528 1.00 0.00 H new ATOM 0 HA SER A 4 -5.430 5.422 3.606 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.184 6.922 1.150 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.646 5.967 1.005 1.00 0.00 H new ATOM 0 HG SER A 4 -7.028 8.000 2.082 1.00 0.00 H new ATOM 39 N ASP A 5 -5.441 3.290 1.153 1.00 0.00 N ATOM 40 CA ASP A 5 -5.990 1.962 0.760 1.00 0.00 C ATOM 41 C ASP A 5 -5.238 0.853 1.497 1.00 0.00 C ATOM 42 O ASP A 5 -4.248 1.097 2.157 1.00 0.00 O ATOM 43 CB ASP A 5 -5.744 1.859 -0.745 1.00 0.00 C ATOM 44 CG ASP A 5 -6.839 2.614 -1.499 1.00 0.00 C ATOM 45 OD1 ASP A 5 -8.000 2.385 -1.204 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.498 3.406 -2.362 1.00 0.00 O ATOM 0 H ASP A 5 -4.690 3.640 0.558 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.047 1.860 1.007 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.767 2.273 -0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.734 0.813 -1.051 1.00 0.00 H new ATOM 51 N VAL A 6 -5.693 -0.365 1.391 1.00 0.00 N ATOM 52 CA VAL A 6 -4.991 -1.478 2.088 1.00 0.00 C ATOM 53 C VAL A 6 -4.007 -2.160 1.136 1.00 0.00 C ATOM 54 O VAL A 6 -3.036 -2.756 1.555 1.00 0.00 O ATOM 55 CB VAL A 6 -6.094 -2.451 2.505 1.00 0.00 C ATOM 56 CG1 VAL A 6 -6.614 -3.193 1.273 1.00 0.00 C ATOM 57 CG2 VAL A 6 -5.526 -3.461 3.503 1.00 0.00 C ATOM 0 H VAL A 6 -6.517 -0.637 0.854 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.415 -1.127 2.945 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.912 -1.898 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.400 -3.887 1.571 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.015 -2.475 0.558 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.797 -3.747 0.811 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.310 -4.157 3.803 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.710 -4.013 3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.153 -2.934 4.381 1.00 0.00 H new ATOM 67 N ARG A 7 -4.256 -2.082 -0.143 1.00 0.00 N ATOM 68 CA ARG A 7 -3.340 -2.735 -1.120 1.00 0.00 C ATOM 69 C ARG A 7 -2.218 -1.776 -1.538 1.00 0.00 C ATOM 70 O ARG A 7 -1.334 -2.134 -2.288 1.00 0.00 O ATOM 71 CB ARG A 7 -4.227 -3.093 -2.315 1.00 0.00 C ATOM 72 CG ARG A 7 -5.286 -4.108 -1.874 1.00 0.00 C ATOM 73 CD ARG A 7 -6.370 -4.224 -2.950 1.00 0.00 C ATOM 74 NE ARG A 7 -7.333 -3.124 -2.652 1.00 0.00 N ATOM 75 CZ ARG A 7 -8.552 -3.170 -3.125 1.00 0.00 C ATOM 76 NH1 ARG A 7 -8.943 -4.191 -3.841 1.00 0.00 N ATOM 77 NH2 ARG A 7 -9.383 -2.194 -2.878 1.00 0.00 N ATOM 0 H ARG A 7 -5.053 -1.595 -0.553 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.850 -3.613 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.707 -2.197 -2.707 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.621 -3.509 -3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.823 -5.080 -1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.730 -3.797 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.947 -4.118 -3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.859 -5.197 -2.913 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.040 -2.334 -2.078 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.297 -4.956 -4.033 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.894 -4.222 -4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.082 -1.397 -2.317 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.334 -2.228 -3.246 1.00 0.00 H new ATOM 91 N CYS A 8 -2.240 -0.563 -1.053 1.00 0.00 N ATOM 92 CA CYS A 8 -1.172 0.404 -1.418 1.00 0.00 C ATOM 93 C CYS A 8 -0.172 0.529 -0.264 1.00 0.00 C ATOM 94 O CYS A 8 0.970 0.896 -0.453 1.00 0.00 O ATOM 95 CB CYS A 8 -1.907 1.723 -1.627 1.00 0.00 C ATOM 96 SG CYS A 8 -2.007 2.098 -3.396 1.00 0.00 S ATOM 0 H CYS A 8 -2.954 -0.203 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.610 0.100 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.909 1.663 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.387 2.526 -1.105 1.00 0.00 H new ATOM 101 N ARG A 9 -0.605 0.229 0.931 1.00 0.00 N ATOM 102 CA ARG A 9 0.299 0.327 2.115 1.00 0.00 C ATOM 103 C ARG A 9 1.710 -0.155 1.760 1.00 0.00 C ATOM 104 O ARG A 9 2.687 0.280 2.337 1.00 0.00 O ATOM 105 CB ARG A 9 -0.336 -0.586 3.166 1.00 0.00 C ATOM 106 CG ARG A 9 -0.363 -2.029 2.654 1.00 0.00 C ATOM 107 CD ARG A 9 0.692 -2.856 3.395 1.00 0.00 C ATOM 108 NE ARG A 9 0.319 -2.748 4.832 1.00 0.00 N ATOM 109 CZ ARG A 9 1.213 -2.958 5.763 1.00 0.00 C ATOM 110 NH1 ARG A 9 2.439 -3.274 5.441 1.00 0.00 N ATOM 111 NH2 ARG A 9 0.876 -2.855 7.019 1.00 0.00 N ATOM 0 H ARG A 9 -1.554 -0.082 1.140 1.00 0.00 H new ATOM 0 HA ARG A 9 0.404 1.352 2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.229 -0.532 4.097 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.349 -0.250 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.352 -2.461 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.168 -2.049 1.582 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.687 -3.894 3.062 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.695 -2.469 3.216 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.638 -2.509 5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.703 -3.358 4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.132 -3.437 6.171 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.082 -2.612 7.272 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.570 -3.018 7.748 1.00 0.00 H new ATOM 125 N TYR A 10 1.823 -1.043 0.812 1.00 0.00 N ATOM 126 CA TYR A 10 3.168 -1.547 0.418 1.00 0.00 C ATOM 127 C TYR A 10 3.973 -0.428 -0.244 1.00 0.00 C ATOM 128 O TYR A 10 4.765 0.242 0.390 1.00 0.00 O ATOM 129 CB TYR A 10 2.887 -2.673 -0.576 1.00 0.00 C ATOM 130 CG TYR A 10 2.716 -3.966 0.174 1.00 0.00 C ATOM 131 CD1 TYR A 10 3.775 -4.474 0.930 1.00 0.00 C ATOM 132 CD2 TYR A 10 1.502 -4.659 0.114 1.00 0.00 C ATOM 133 CE1 TYR A 10 3.624 -5.675 1.628 1.00 0.00 C ATOM 134 CE2 TYR A 10 1.349 -5.862 0.812 1.00 0.00 C ATOM 135 CZ TYR A 10 2.412 -6.369 1.570 1.00 0.00 C ATOM 136 OH TYR A 10 2.263 -7.555 2.261 1.00 0.00 O ATOM 0 H TYR A 10 1.041 -1.442 0.293 1.00 0.00 H new ATOM 0 HA TYR A 10 3.752 -1.894 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.988 -2.451 -1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.708 -2.758 -1.288 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.711 -3.938 0.975 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.684 -4.266 -0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.443 -6.067 2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.413 -6.399 0.766 1.00 0.00 H new ATOM 0 HH TYR A 10 1.360 -7.907 2.115 1.00 0.00 H new ATOM 146 N ARG A 11 3.772 -0.219 -1.514 1.00 0.00 N ATOM 147 CA ARG A 11 4.523 0.859 -2.219 1.00 0.00 C ATOM 148 C ARG A 11 3.743 2.176 -2.156 1.00 0.00 C ATOM 149 O ARG A 11 3.315 2.699 -3.164 1.00 0.00 O ATOM 150 CB ARG A 11 4.640 0.376 -3.665 1.00 0.00 C ATOM 151 CG ARG A 11 5.057 -1.097 -3.684 1.00 0.00 C ATOM 152 CD ARG A 11 6.483 -1.236 -3.142 1.00 0.00 C ATOM 153 NE ARG A 11 6.340 -2.025 -1.887 1.00 0.00 N ATOM 154 CZ ARG A 11 7.372 -2.649 -1.382 1.00 0.00 C ATOM 155 NH1 ARG A 11 8.530 -2.599 -1.983 1.00 0.00 N ATOM 156 NH2 ARG A 11 7.243 -3.327 -0.274 1.00 0.00 N ATOM 0 H ARG A 11 3.121 -0.747 -2.095 1.00 0.00 H new ATOM 0 HA ARG A 11 5.498 1.046 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.687 0.501 -4.179 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.373 0.978 -4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.369 -1.688 -3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.004 -1.487 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.130 -1.745 -3.857 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.929 -0.261 -2.947 1.00 0.00 H new ATOM 0 HE ARG A 11 5.435 -2.079 -1.420 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.632 -2.072 -2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.332 -3.087 -1.585 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.339 -3.369 0.196 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.047 -3.815 0.122 1.00 0.00 H new