USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 GLY N :NH3+ 180:sc= 0 (180deg=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 1 N GLY A 1 -3.729 9.085 -1.311 1.00 0.00 N ATOM 2 CA GLY A 1 -2.416 8.528 -1.742 1.00 0.00 C ATOM 3 C GLY A 1 -2.472 7.000 -1.708 1.00 0.00 C ATOM 4 O GLY A 1 -3.388 6.390 -2.223 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.690 10.124 -1.334 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.475 8.752 -1.954 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.940 8.768 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.177 8.871 -2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.624 8.888 -1.086 1.00 0.00 H new ATOM 8 N CYS A 2 -1.496 6.376 -1.108 1.00 0.00 N ATOM 9 CA CYS A 2 -1.489 4.885 -1.043 1.00 0.00 C ATOM 10 C CYS A 2 -1.816 4.410 0.376 1.00 0.00 C ATOM 11 O CYS A 2 -2.204 3.278 0.586 1.00 0.00 O ATOM 12 CB CYS A 2 -0.068 4.485 -1.427 1.00 0.00 C ATOM 13 SG CYS A 2 -0.131 3.310 -2.800 1.00 0.00 S ATOM 0 H CYS A 2 -0.702 6.833 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.234 4.439 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.506 5.366 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.440 4.037 -0.573 1.00 0.00 H new ATOM 18 N CYS A 3 -1.659 5.261 1.351 1.00 0.00 N ATOM 19 CA CYS A 3 -1.962 4.849 2.751 1.00 0.00 C ATOM 20 C CYS A 3 -3.474 4.836 2.980 1.00 0.00 C ATOM 21 O CYS A 3 -3.979 4.121 3.823 1.00 0.00 O ATOM 22 CB CYS A 3 -1.284 5.899 3.631 1.00 0.00 C ATOM 23 SG CYS A 3 0.388 5.342 4.047 1.00 0.00 S ATOM 0 H CYS A 3 -1.335 6.222 1.240 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.602 3.845 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.242 6.855 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.864 6.057 4.540 1.00 0.00 H new ATOM 28 N SER A 4 -4.201 5.611 2.225 1.00 0.00 N ATOM 29 CA SER A 4 -5.681 5.634 2.387 1.00 0.00 C ATOM 30 C SER A 4 -6.266 4.276 1.992 1.00 0.00 C ATOM 31 O SER A 4 -7.432 4.002 2.203 1.00 0.00 O ATOM 32 CB SER A 4 -6.155 6.720 1.433 1.00 0.00 C ATOM 33 OG SER A 4 -7.091 7.555 2.102 1.00 0.00 O ATOM 0 H SER A 4 -3.834 6.230 1.502 1.00 0.00 H new ATOM 0 HA SER A 4 -5.991 5.829 3.414 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.307 7.310 1.085 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.614 6.272 0.552 1.00 0.00 H new ATOM 0 HG SER A 4 -7.398 8.257 1.491 1.00 0.00 H new ATOM 39 N ASP A 5 -5.460 3.424 1.419 1.00 0.00 N ATOM 40 CA ASP A 5 -5.955 2.082 1.005 1.00 0.00 C ATOM 41 C ASP A 5 -5.163 0.988 1.726 1.00 0.00 C ATOM 42 O ASP A 5 -4.233 1.262 2.459 1.00 0.00 O ATOM 43 CB ASP A 5 -5.703 2.023 -0.501 1.00 0.00 C ATOM 44 CG ASP A 5 -6.687 2.947 -1.221 1.00 0.00 C ATOM 45 OD1 ASP A 5 -7.880 2.767 -1.039 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.231 3.819 -1.942 1.00 0.00 O ATOM 0 H ASP A 5 -4.476 3.602 1.219 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.006 1.929 1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.679 2.323 -0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.819 1.000 -0.860 1.00 0.00 H new ATOM 51 N VAL A 6 -5.522 -0.250 1.526 1.00 0.00 N ATOM 52 CA VAL A 6 -4.787 -1.355 2.204 1.00 0.00 C ATOM 53 C VAL A 6 -4.279 -2.368 1.174 1.00 0.00 C ATOM 54 O VAL A 6 -4.023 -3.512 1.491 1.00 0.00 O ATOM 55 CB VAL A 6 -5.796 -2.016 3.156 1.00 0.00 C ATOM 56 CG1 VAL A 6 -5.667 -1.387 4.544 1.00 0.00 C ATOM 57 CG2 VAL A 6 -7.230 -1.820 2.644 1.00 0.00 C ATOM 0 H VAL A 6 -6.291 -0.544 0.924 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.917 -0.983 2.744 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.583 -3.084 3.206 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.381 -1.853 5.223 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.656 -1.540 4.920 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.872 -0.318 4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.930 -2.295 3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.451 -0.755 2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.329 -2.271 1.657 1.00 0.00 H new ATOM 67 N ARG A 7 -4.121 -1.958 -0.056 1.00 0.00 N ATOM 68 CA ARG A 7 -3.622 -2.901 -1.094 1.00 0.00 C ATOM 69 C ARG A 7 -2.279 -2.416 -1.649 1.00 0.00 C ATOM 70 O ARG A 7 -1.475 -3.196 -2.121 1.00 0.00 O ATOM 71 CB ARG A 7 -4.697 -2.903 -2.181 1.00 0.00 C ATOM 72 CG ARG A 7 -4.709 -1.556 -2.907 1.00 0.00 C ATOM 73 CD ARG A 7 -5.976 -1.461 -3.761 1.00 0.00 C ATOM 74 NE ARG A 7 -5.716 -2.363 -4.923 1.00 0.00 N ATOM 75 CZ ARG A 7 -6.670 -3.107 -5.426 1.00 0.00 C ATOM 76 NH1 ARG A 7 -7.889 -3.044 -4.958 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.402 -3.914 -6.417 1.00 0.00 N ATOM 0 H ARG A 7 -4.316 -1.012 -0.385 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.451 -3.902 -0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.506 -3.707 -2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.674 -3.095 -1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.679 -0.739 -2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.823 -1.459 -3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.856 -1.779 -3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.158 -0.437 -4.087 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.782 -2.400 -5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.108 -2.409 -4.190 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.621 -3.630 -5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.455 -3.962 -6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.139 -4.496 -6.814 1.00 0.00 H new ATOM 91 N CYS A 8 -2.024 -1.137 -1.589 1.00 0.00 N ATOM 92 CA CYS A 8 -0.727 -0.609 -2.107 1.00 0.00 C ATOM 93 C CYS A 8 0.101 -0.023 -0.956 1.00 0.00 C ATOM 94 O CYS A 8 1.215 0.427 -1.142 1.00 0.00 O ATOM 95 CB CYS A 8 -1.113 0.476 -3.123 1.00 0.00 C ATOM 96 SG CYS A 8 -1.577 2.003 -2.267 1.00 0.00 S ATOM 0 H CYS A 8 -2.656 -0.435 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.114 -1.385 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.277 0.668 -3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.944 0.129 -3.738 1.00 0.00 H new ATOM 101 N ARG A 9 -0.439 -0.024 0.231 1.00 0.00 N ATOM 102 CA ARG A 9 0.305 0.533 1.399 1.00 0.00 C ATOM 103 C ARG A 9 1.761 0.055 1.392 1.00 0.00 C ATOM 104 O ARG A 9 2.642 0.722 1.895 1.00 0.00 O ATOM 105 CB ARG A 9 -0.429 -0.011 2.624 1.00 0.00 C ATOM 106 CG ARG A 9 -0.545 -1.534 2.514 1.00 0.00 C ATOM 107 CD ARG A 9 0.712 -2.185 3.092 1.00 0.00 C ATOM 108 NE ARG A 9 0.311 -2.653 4.446 1.00 0.00 N ATOM 109 CZ ARG A 9 -0.521 -3.653 4.573 1.00 0.00 C ATOM 110 NH1 ARG A 9 -0.992 -4.255 3.513 1.00 0.00 N ATOM 111 NH2 ARG A 9 -0.880 -4.053 5.762 1.00 0.00 N ATOM 0 H ARG A 9 -1.368 -0.388 0.445 1.00 0.00 H new ATOM 0 HA ARG A 9 0.335 1.622 1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.109 0.259 3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.421 0.436 2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.427 -1.882 3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.671 -1.825 1.471 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.049 -3.015 2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.536 -1.473 3.148 1.00 0.00 H new ATOM 0 HE ARG A 9 0.686 -2.193 5.276 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.710 -3.945 2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.641 -5.035 3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.511 -3.585 6.590 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.529 -4.833 5.863 1.00 0.00 H new ATOM 125 N TYR A 10 2.018 -1.096 0.833 1.00 0.00 N ATOM 126 CA TYR A 10 3.418 -1.615 0.802 1.00 0.00 C ATOM 127 C TYR A 10 4.401 -0.486 0.481 1.00 0.00 C ATOM 128 O TYR A 10 5.439 -0.361 1.099 1.00 0.00 O ATOM 129 CB TYR A 10 3.423 -2.666 -0.308 1.00 0.00 C ATOM 130 CG TYR A 10 2.949 -3.984 0.246 1.00 0.00 C ATOM 131 CD1 TYR A 10 1.581 -4.267 0.293 1.00 0.00 C ATOM 132 CD2 TYR A 10 3.875 -4.924 0.711 1.00 0.00 C ATOM 133 CE1 TYR A 10 1.137 -5.490 0.806 1.00 0.00 C ATOM 134 CE2 TYR A 10 3.432 -6.148 1.223 1.00 0.00 C ATOM 135 CZ TYR A 10 2.062 -6.431 1.271 1.00 0.00 C ATOM 136 OH TYR A 10 1.624 -7.637 1.778 1.00 0.00 O ATOM 0 H TYR A 10 1.321 -1.700 0.397 1.00 0.00 H new ATOM 0 HA TYR A 10 3.724 -2.032 1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.776 -2.349 -1.126 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.427 -2.772 -0.719 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.867 -3.541 -0.067 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.932 -4.705 0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.080 -5.708 0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.147 -6.874 1.581 1.00 0.00 H new ATOM 0 HH TYR A 10 2.395 -8.174 2.056 1.00 0.00 H new ATOM 146 N ARG A 11 4.085 0.341 -0.478 1.00 0.00 N ATOM 147 CA ARG A 11 5.007 1.461 -0.826 1.00 0.00 C ATOM 148 C ARG A 11 4.799 2.634 0.135 1.00 0.00 C ATOM 149 O ARG A 11 5.638 3.505 0.259 1.00 0.00 O ATOM 150 CB ARG A 11 4.631 1.860 -2.253 1.00 0.00 C ATOM 151 CG ARG A 11 4.872 0.677 -3.194 1.00 0.00 C ATOM 152 CD ARG A 11 3.541 0.230 -3.802 1.00 0.00 C ATOM 153 NE ARG A 11 3.684 -1.237 -4.013 1.00 0.00 N ATOM 154 CZ ARG A 11 4.377 -1.691 -5.023 1.00 0.00 C ATOM 155 NH1 ARG A 11 4.956 -0.861 -5.849 1.00 0.00 N ATOM 156 NH2 ARG A 11 4.490 -2.979 -5.208 1.00 0.00 N ATOM 0 H ARG A 11 3.232 0.291 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 11 6.055 1.171 -0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.585 2.163 -2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.224 2.718 -2.570 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.567 0.962 -3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.330 -0.148 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.708 0.453 -3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.344 0.746 -4.742 1.00 0.00 H new ATOM 0 HE ARG A 11 3.240 -1.889 -3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.868 0.145 -5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.496 -1.219 -6.637 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.038 -3.628 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.031 -3.336 -5.996 1.00 0.00 H new ATOM 170 N CYS A 12 3.688 2.664 0.821 1.00 0.00 N ATOM 171 CA CYS A 12 3.431 3.780 1.776 1.00 0.00 C ATOM 172 C CYS A 12 4.033 3.449 3.145 1.00 0.00 C ATOM 173 O CYS A 12 3.331 3.106 4.077 1.00 0.00 O ATOM 174 CB CYS A 12 1.906 3.878 1.869 1.00 0.00 C ATOM 175 SG CYS A 12 1.431 5.565 2.330 1.00 0.00 S ATOM 0 H CYS A 12 2.948 1.965 0.761 1.00 0.00 H new ATOM 0 HA CYS A 12 3.880 4.718 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.456 3.611 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.530 3.169 2.607 1.00 0.00 H new ATOM 180 N ARG A 13 5.330 3.545 3.275 1.00 0.00 N ATOM 181 CA ARG A 13 5.972 3.233 4.584 1.00 0.00 C ATOM 182 C ARG A 13 5.337 4.074 5.694 1.00 0.00 C ATOM 183 O ARG A 13 5.248 5.282 5.597 1.00 0.00 O ATOM 184 CB ARG A 13 7.446 3.607 4.408 1.00 0.00 C ATOM 185 CG ARG A 13 8.136 2.572 3.516 1.00 0.00 C ATOM 186 CD ARG A 13 9.593 2.986 3.289 1.00 0.00 C ATOM 187 NE ARG A 13 10.311 2.560 4.523 1.00 0.00 N ATOM 188 CZ ARG A 13 11.607 2.713 4.616 1.00 0.00 C ATOM 189 NH1 ARG A 13 12.278 3.238 3.627 1.00 0.00 N ATOM 190 NH2 ARG A 13 12.232 2.339 5.700 1.00 0.00 N ATOM 0 H ARG A 13 5.971 3.825 2.533 1.00 0.00 H new ATOM 0 HA ARG A 13 5.850 2.187 4.863 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.529 4.599 3.963 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.939 3.651 5.379 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.095 1.588 3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.616 2.494 2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.007 2.503 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.678 4.062 3.134 1.00 0.00 H new ATOM 0 HE ARG A 13 9.791 2.148 5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.792 3.530 2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.288 3.356 3.702 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.710 1.928 6.474 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.242 2.458 5.773 1.00 0.00 H new TER 204 ARG A 13