USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 1 GLY N :NH3+ -139:sc= 1.07 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 50:sc= 2.13 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.515 7.032 -0.323 1.00 0.00 N ATOM 2 CA GLY A 1 -3.586 6.602 -1.406 1.00 0.00 C ATOM 3 C GLY A 1 -3.180 5.144 -1.184 1.00 0.00 C ATOM 4 O GLY A 1 -4.001 4.248 -1.224 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.277 7.611 -0.729 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.924 6.194 0.136 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.992 7.592 0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.068 6.712 -2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.702 7.239 -1.415 1.00 0.00 H new ATOM 8 N CYS A 2 -1.921 4.900 -0.947 1.00 0.00 N ATOM 9 CA CYS A 2 -1.463 3.498 -0.720 1.00 0.00 C ATOM 10 C CYS A 2 -2.000 2.967 0.612 1.00 0.00 C ATOM 11 O CYS A 2 -2.303 1.799 0.748 1.00 0.00 O ATOM 12 CB CYS A 2 0.063 3.579 -0.683 1.00 0.00 C ATOM 13 SG CYS A 2 0.721 3.323 -2.348 1.00 0.00 S ATOM 0 H CYS A 2 -1.189 5.609 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.820 2.822 -1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.377 4.551 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.461 2.826 -0.003 1.00 0.00 H new ATOM 18 N CYS A 3 -2.115 3.816 1.594 1.00 0.00 N ATOM 19 CA CYS A 3 -2.627 3.361 2.916 1.00 0.00 C ATOM 20 C CYS A 3 -4.096 2.948 2.802 1.00 0.00 C ATOM 21 O CYS A 3 -4.659 2.366 3.707 1.00 0.00 O ATOM 22 CB CYS A 3 -2.472 4.577 3.829 1.00 0.00 C ATOM 23 SG CYS A 3 -0.757 5.152 3.773 1.00 0.00 S ATOM 0 H CYS A 3 -1.876 4.806 1.538 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.089 2.493 3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.145 5.373 3.511 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.747 4.316 4.851 1.00 0.00 H new ATOM 28 N SER A 4 -4.717 3.243 1.694 1.00 0.00 N ATOM 29 CA SER A 4 -6.148 2.862 1.520 1.00 0.00 C ATOM 30 C SER A 4 -6.278 1.826 0.400 1.00 0.00 C ATOM 31 O SER A 4 -7.268 1.129 0.297 1.00 0.00 O ATOM 32 CB SER A 4 -6.859 4.161 1.141 1.00 0.00 C ATOM 33 OG SER A 4 -5.951 5.008 0.447 1.00 0.00 O ATOM 0 H SER A 4 -4.297 3.730 0.902 1.00 0.00 H new ATOM 0 HA SER A 4 -6.575 2.416 2.418 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.725 3.946 0.515 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.229 4.661 2.036 1.00 0.00 H new ATOM 0 HG SER A 4 -5.520 4.504 -0.275 1.00 0.00 H new ATOM 39 N ASP A 5 -5.282 1.720 -0.436 1.00 0.00 N ATOM 40 CA ASP A 5 -5.337 0.729 -1.551 1.00 0.00 C ATOM 41 C ASP A 5 -5.029 -0.676 -1.012 1.00 0.00 C ATOM 42 O ASP A 5 -4.396 -0.815 0.015 1.00 0.00 O ATOM 43 CB ASP A 5 -4.248 1.185 -2.523 1.00 0.00 C ATOM 44 CG ASP A 5 -4.648 0.823 -3.956 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.602 1.404 -4.449 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.993 -0.025 -4.536 1.00 0.00 O ATOM 0 H ASP A 5 -4.429 2.278 -0.396 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.316 0.680 -2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.099 2.261 -2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.300 0.711 -2.270 1.00 0.00 H new ATOM 51 N PRO A 6 -5.486 -1.673 -1.724 1.00 0.00 N ATOM 52 CA PRO A 6 -5.252 -3.071 -1.305 1.00 0.00 C ATOM 53 C PRO A 6 -3.870 -3.525 -1.770 1.00 0.00 C ATOM 54 O PRO A 6 -3.261 -4.402 -1.190 1.00 0.00 O ATOM 55 CB PRO A 6 -6.354 -3.846 -2.016 1.00 0.00 C ATOM 56 CG PRO A 6 -6.728 -3.017 -3.210 1.00 0.00 C ATOM 57 CD PRO A 6 -6.253 -1.601 -2.969 1.00 0.00 C ATOM 0 HA PRO A 6 -5.276 -3.214 -0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.006 -4.833 -2.319 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.212 -3.998 -1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.271 -3.423 -4.113 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.807 -3.035 -3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.636 -1.244 -3.794 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.093 -0.912 -2.878 1.00 0.00 H new ATOM 65 N ARG A 7 -3.368 -2.925 -2.814 1.00 0.00 N ATOM 66 CA ARG A 7 -2.018 -3.310 -3.319 1.00 0.00 C ATOM 67 C ARG A 7 -0.934 -2.586 -2.515 1.00 0.00 C ATOM 68 O ARG A 7 0.204 -3.009 -2.464 1.00 0.00 O ATOM 69 CB ARG A 7 -1.996 -2.859 -4.780 1.00 0.00 C ATOM 70 CG ARG A 7 -3.302 -3.271 -5.461 1.00 0.00 C ATOM 71 CD ARG A 7 -2.994 -4.144 -6.680 1.00 0.00 C ATOM 72 NE ARG A 7 -4.217 -4.066 -7.525 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.174 -4.425 -8.779 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.059 -4.864 -9.300 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.250 -4.347 -9.515 1.00 0.00 N ATOM 0 H ARG A 7 -3.833 -2.185 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.828 -4.379 -3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.870 -1.778 -4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.147 -3.306 -5.297 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.932 -3.818 -4.760 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.859 -2.386 -5.767 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.119 -3.778 -7.217 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.781 -5.172 -6.386 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.092 -3.731 -7.122 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.218 -4.927 -8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.030 -5.144 -10.280 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.122 -4.006 -9.110 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.219 -4.627 -10.495 1.00 0.00 H new ATOM 89 N CYS A 8 -1.284 -1.498 -1.886 1.00 0.00 N ATOM 90 CA CYS A 8 -0.283 -0.740 -1.080 1.00 0.00 C ATOM 91 C CYS A 8 -0.542 -0.965 0.413 1.00 0.00 C ATOM 92 O CYS A 8 -0.252 -0.126 1.243 1.00 0.00 O ATOM 93 CB CYS A 8 -0.522 0.724 -1.443 1.00 0.00 C ATOM 94 SG CYS A 8 0.806 1.313 -2.523 1.00 0.00 S ATOM 0 H CYS A 8 -2.223 -1.099 -1.895 1.00 0.00 H new ATOM 0 HA CYS A 8 0.742 -1.052 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.485 0.832 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.563 1.330 -0.538 1.00 0.00 H new ATOM 99 N ARG A 9 -1.099 -2.091 0.750 1.00 0.00 N ATOM 100 CA ARG A 9 -1.404 -2.396 2.180 1.00 0.00 C ATOM 101 C ARG A 9 -0.158 -2.246 3.061 1.00 0.00 C ATOM 102 O ARG A 9 -0.257 -2.091 4.262 1.00 0.00 O ATOM 103 CB ARG A 9 -1.876 -3.849 2.175 1.00 0.00 C ATOM 104 CG ARG A 9 -0.798 -4.731 1.539 1.00 0.00 C ATOM 105 CD ARG A 9 -1.446 -5.694 0.543 1.00 0.00 C ATOM 106 NE ARG A 9 -0.836 -7.020 0.840 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.103 -8.050 0.082 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.911 -7.924 -0.936 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.563 -9.209 0.344 1.00 0.00 N ATOM 0 H ARG A 9 -1.361 -2.824 0.091 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.149 -1.713 2.587 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.079 -4.181 3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.809 -3.938 1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.058 -4.111 1.032 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.270 -5.291 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.529 -5.721 0.666 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.250 -5.390 -0.485 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.208 -7.124 1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.336 -7.020 -1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.118 -8.730 -1.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.067 -9.310 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.771 -10.014 -0.247 1.00 0.00 H new ATOM 123 N TYR A 10 1.012 -2.303 2.487 1.00 0.00 N ATOM 124 CA TYR A 10 2.247 -2.174 3.316 1.00 0.00 C ATOM 125 C TYR A 10 3.064 -0.960 2.882 1.00 0.00 C ATOM 126 O TYR A 10 3.908 -0.475 3.608 1.00 0.00 O ATOM 127 CB TYR A 10 3.025 -3.461 3.056 1.00 0.00 C ATOM 128 CG TYR A 10 2.559 -4.518 4.019 1.00 0.00 C ATOM 129 CD1 TYR A 10 2.644 -4.290 5.395 1.00 0.00 C ATOM 130 CD2 TYR A 10 2.042 -5.723 3.538 1.00 0.00 C ATOM 131 CE1 TYR A 10 2.211 -5.270 6.295 1.00 0.00 C ATOM 132 CE2 TYR A 10 1.607 -6.705 4.435 1.00 0.00 C ATOM 133 CZ TYR A 10 1.692 -6.479 5.815 1.00 0.00 C ATOM 134 OH TYR A 10 1.263 -7.445 6.701 1.00 0.00 O ATOM 0 H TYR A 10 1.168 -2.432 1.487 1.00 0.00 H new ATOM 0 HA TYR A 10 2.019 -2.033 4.373 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.871 -3.793 2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.094 -3.286 3.178 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.044 -3.357 5.764 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.978 -5.897 2.474 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.277 -5.094 7.359 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.206 -7.637 4.064 1.00 0.00 H new ATOM 0 HH TYR A 10 0.931 -8.221 6.203 1.00 0.00 H new ATOM 144 N ARG A 11 2.824 -0.471 1.702 1.00 0.00 N ATOM 145 CA ARG A 11 3.597 0.712 1.216 1.00 0.00 C ATOM 146 C ARG A 11 2.993 2.016 1.741 1.00 0.00 C ATOM 147 O ARG A 11 2.921 3.003 1.038 1.00 0.00 O ATOM 148 CB ARG A 11 3.502 0.648 -0.308 1.00 0.00 C ATOM 149 CG ARG A 11 4.318 -0.538 -0.822 1.00 0.00 C ATOM 150 CD ARG A 11 3.506 -1.299 -1.872 1.00 0.00 C ATOM 151 NE ARG A 11 4.505 -1.737 -2.887 1.00 0.00 N ATOM 152 CZ ARG A 11 5.302 -2.743 -2.634 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.233 -3.364 -1.487 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.170 -3.126 -3.531 1.00 0.00 N ATOM 0 H ARG A 11 2.129 -0.835 1.050 1.00 0.00 H new ATOM 0 HA ARG A 11 4.630 0.692 1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.461 0.546 -0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.873 1.575 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.255 -0.188 -1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.576 -1.201 0.004 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.991 -2.152 -1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.742 -0.662 -2.319 1.00 0.00 H new ATOM 0 HE ARG A 11 4.568 -1.251 -3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.556 -3.065 -0.785 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.856 -4.148 -1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.226 -2.641 -4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.793 -3.910 -3.336 1.00 0.00 H new ATOM 168 N CYS A 12 2.572 2.031 2.974 1.00 0.00 N ATOM 169 CA CYS A 12 1.989 3.274 3.545 1.00 0.00 C ATOM 170 C CYS A 12 3.073 4.110 4.218 1.00 0.00 C ATOM 171 O CYS A 12 3.632 3.728 5.227 1.00 0.00 O ATOM 172 CB CYS A 12 0.970 2.786 4.561 1.00 0.00 C ATOM 173 SG CYS A 12 0.133 4.204 5.320 1.00 0.00 S ATOM 0 H CYS A 12 2.607 1.235 3.611 1.00 0.00 H new ATOM 0 HA CYS A 12 1.537 3.911 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.240 2.138 4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.464 2.190 5.328 1.00 0.00 H new ATOM 178 N ARG A 13 3.371 5.250 3.670 1.00 0.00 N ATOM 179 CA ARG A 13 4.419 6.120 4.279 1.00 0.00 C ATOM 180 C ARG A 13 4.003 7.590 4.192 1.00 0.00 C ATOM 181 O ARG A 13 3.992 8.300 5.178 1.00 0.00 O ATOM 182 CB ARG A 13 5.682 5.864 3.453 1.00 0.00 C ATOM 183 CG ARG A 13 5.538 6.496 2.065 1.00 0.00 C ATOM 184 CD ARG A 13 6.723 7.429 1.806 1.00 0.00 C ATOM 185 NE ARG A 13 6.699 7.688 0.338 1.00 0.00 N ATOM 186 CZ ARG A 13 5.849 8.543 -0.166 1.00 0.00 C ATOM 187 NH1 ARG A 13 5.010 9.171 0.615 1.00 0.00 N ATOM 188 NH2 ARG A 13 5.836 8.770 -1.451 1.00 0.00 N ATOM 0 H ARG A 13 2.936 5.621 2.825 1.00 0.00 H new ATOM 0 HA ARG A 13 4.576 5.899 5.335 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.551 6.281 3.963 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.853 4.792 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.499 5.719 1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.603 7.052 2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.626 8.356 2.372 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.662 6.967 2.110 1.00 0.00 H new ATOM 0 HE ARG A 13 7.349 7.196 -0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.018 8.994 1.619 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.347 9.838 0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.489 8.280 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.172 9.437 -1.844 1.00 0.00 H new TER 202 ARG A 13