USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 12 THR OG1 : rot -170:sc= 1.09 USER MOD Set 1.2: A 15 SER OG : rot 75:sc= 0.799 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-8.87e-05) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -5.488 3.285 13.822 1.00 0.00 N ATOM 59 CA THR A 12 -4.994 2.418 14.911 1.00 0.00 C ATOM 60 C THR A 12 -5.983 2.239 16.068 1.00 0.00 C ATOM 61 O THR A 12 -6.879 3.058 16.295 1.00 0.00 O ATOM 62 CB THR A 12 -3.679 2.962 15.503 1.00 0.00 C ATOM 63 OG1 THR A 12 -3.862 4.274 15.996 1.00 0.00 O ATOM 64 CG2 THR A 12 -2.535 3.009 14.498 1.00 0.00 C ATOM 0 HA THR A 12 -4.845 1.448 14.437 1.00 0.00 H new ATOM 0 HB THR A 12 -3.413 2.267 16.300 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.991 4.663 16.222 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.641 3.402 14.982 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.335 2.004 14.127 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.809 3.655 13.664 1.00 0.00 H new ATOM 72 N ALA A 13 -5.759 1.203 16.887 1.00 0.00 N ATOM 73 CA ALA A 13 -6.439 1.032 18.171 1.00 0.00 C ATOM 74 C ALA A 13 -6.167 2.200 19.145 1.00 0.00 C ATOM 75 O ALA A 13 -7.049 2.551 19.927 1.00 0.00 O ATOM 76 CB ALA A 13 -6.037 -0.323 18.767 1.00 0.00 C ATOM 0 H ALA A 13 -5.097 0.457 16.673 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.516 1.044 18.002 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.538 -0.462 19.725 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.330 -1.122 18.085 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.957 -0.350 18.915 1.00 0.00 H new ATOM 82 N LYS A 14 -4.997 2.860 19.053 1.00 0.00 N ATOM 83 CA LYS A 14 -4.693 4.122 19.761 1.00 0.00 C ATOM 84 C LYS A 14 -5.627 5.257 19.339 1.00 0.00 C ATOM 85 O LYS A 14 -6.243 5.900 20.190 1.00 0.00 O ATOM 86 CB LYS A 14 -3.226 4.551 19.565 1.00 0.00 C ATOM 87 CG LYS A 14 -2.217 3.591 20.210 1.00 0.00 C ATOM 88 CD LYS A 14 -0.797 4.176 20.199 1.00 0.00 C ATOM 89 CE LYS A 14 0.116 3.255 21.011 1.00 0.00 C ATOM 90 NZ LYS A 14 1.496 3.782 21.140 1.00 0.00 N ATOM 0 H LYS A 14 -4.224 2.528 18.477 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.856 3.921 20.820 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.016 4.623 18.498 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.088 5.547 19.985 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.517 3.382 21.237 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.224 2.641 19.676 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.432 4.264 19.176 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.798 5.179 20.625 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.309 3.114 22.005 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.149 2.274 20.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.070 3.119 21.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.915 3.892 20.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.472 4.706 21.617 1.00 0.00 H new ATOM 104 N SER A 15 -5.775 5.480 18.032 1.00 0.00 N ATOM 105 CA SER A 15 -6.685 6.489 17.461 1.00 0.00 C ATOM 106 C SER A 15 -8.147 6.232 17.858 1.00 0.00 C ATOM 107 O SER A 15 -8.882 7.160 18.204 1.00 0.00 O ATOM 108 CB SER A 15 -6.555 6.530 15.931 1.00 0.00 C ATOM 109 OG SER A 15 -5.214 6.779 15.536 1.00 0.00 O ATOM 0 H SER A 15 -5.259 4.958 17.324 1.00 0.00 H new ATOM 0 HA SER A 15 -6.393 7.456 17.871 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.891 5.583 15.509 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.206 7.307 15.529 1.00 0.00 H new ATOM 0 HG SER A 15 -4.679 5.968 15.664 1.00 0.00 H new ATOM 115 N ARG A 16 -8.561 4.958 17.879 1.00 0.00 N ATOM 116 CA ARG A 16 -9.879 4.497 18.351 1.00 0.00 C ATOM 117 C ARG A 16 -10.073 4.678 19.860 1.00 0.00 C ATOM 118 O ARG A 16 -11.172 4.992 20.312 1.00 0.00 O ATOM 119 CB ARG A 16 -10.044 3.026 17.932 1.00 0.00 C ATOM 120 CG ARG A 16 -11.517 2.598 17.806 1.00 0.00 C ATOM 121 CD ARG A 16 -11.654 1.107 17.462 1.00 0.00 C ATOM 122 NE ARG A 16 -10.854 0.732 16.276 1.00 0.00 N ATOM 123 CZ ARG A 16 -10.558 -0.489 15.871 1.00 0.00 C ATOM 124 NH1 ARG A 16 -11.142 -1.540 16.366 1.00 0.00 N ATOM 125 NH2 ARG A 16 -9.650 -0.673 14.959 1.00 0.00 N ATOM 0 H ARG A 16 -7.969 4.192 17.557 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.653 5.112 17.891 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.542 2.867 16.977 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.547 2.388 18.663 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.036 2.804 18.742 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.003 3.195 17.034 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.337 0.508 18.316 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.703 0.873 17.280 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.492 1.499 15.710 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.853 -1.435 17.090 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.889 -2.469 16.030 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.164 0.127 14.554 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.423 -1.618 14.648 1.00 0.00 H new ATOM 139 N TYR A 17 -9.031 4.470 20.666 1.00 0.00 N ATOM 140 CA TYR A 17 -9.066 4.701 22.114 1.00 0.00 C ATOM 141 C TYR A 17 -9.134 6.193 22.471 1.00 0.00 C ATOM 142 O TYR A 17 -9.916 6.564 23.343 1.00 0.00 O ATOM 143 CB TYR A 17 -7.880 4.017 22.797 1.00 0.00 C ATOM 144 CG TYR A 17 -8.046 3.960 24.302 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.957 3.047 24.869 1.00 0.00 C ATOM 146 CD2 TYR A 17 -7.308 4.824 25.132 1.00 0.00 C ATOM 147 CE1 TYR A 17 -9.144 3.012 26.262 1.00 0.00 C ATOM 148 CE2 TYR A 17 -7.477 4.778 26.529 1.00 0.00 C ATOM 149 CZ TYR A 17 -8.408 3.880 27.096 1.00 0.00 C ATOM 150 OH TYR A 17 -8.610 3.845 28.439 1.00 0.00 O ATOM 0 H TYR A 17 -8.129 4.133 20.330 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.986 4.254 22.490 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.771 3.005 22.406 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.963 4.554 22.554 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.512 2.373 24.233 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.610 5.524 24.696 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.852 2.320 26.694 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.896 5.428 27.166 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.027 4.502 28.875 1.00 0.00 H new ATOM 160 N LYS A 18 -8.419 7.066 21.749 1.00 0.00 N ATOM 161 CA LYS A 18 -8.549 8.533 21.840 1.00 0.00 C ATOM 162 C LYS A 18 -10.003 8.992 21.651 1.00 0.00 C ATOM 163 O LYS A 18 -10.521 9.760 22.462 1.00 0.00 O ATOM 164 CB LYS A 18 -7.572 9.186 20.844 1.00 0.00 C ATOM 165 CG LYS A 18 -7.740 10.710 20.743 1.00 0.00 C ATOM 166 CD LYS A 18 -6.707 11.334 19.793 1.00 0.00 C ATOM 167 CE LYS A 18 -7.177 12.686 19.235 1.00 0.00 C ATOM 168 NZ LYS A 18 -7.376 13.706 20.293 1.00 0.00 N ATOM 0 H LYS A 18 -7.718 6.769 21.070 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.278 8.861 22.844 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.550 8.959 21.146 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.719 8.745 19.858 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.745 10.943 20.391 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.638 11.154 21.733 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.764 11.469 20.322 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.514 10.649 18.967 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.443 13.052 18.517 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.112 12.545 18.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.676 14.602 19.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.108 13.380 20.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.484 13.852 20.807 1.00 0.00 H new ATOM 182 N ALA A 19 -10.690 8.483 20.624 1.00 0.00 N ATOM 183 CA ALA A 19 -12.120 8.731 20.414 1.00 0.00 C ATOM 184 C ALA A 19 -12.983 8.271 21.611 1.00 0.00 C ATOM 185 O ALA A 19 -13.839 9.017 22.090 1.00 0.00 O ATOM 186 CB ALA A 19 -12.551 8.064 19.101 1.00 0.00 C ATOM 0 H ALA A 19 -10.269 7.886 19.913 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.282 9.806 20.340 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.613 8.242 18.934 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.978 8.484 18.274 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.368 6.991 19.161 1.00 0.00 H new ATOM 192 N ARG A 20 -12.741 7.062 22.134 1.00 0.00 N ATOM 193 CA ARG A 20 -13.451 6.507 23.305 1.00 0.00 C ATOM 194 C ARG A 20 -13.153 7.237 24.624 1.00 0.00 C ATOM 195 O ARG A 20 -14.052 7.353 25.453 1.00 0.00 O ATOM 196 CB ARG A 20 -13.176 4.999 23.408 1.00 0.00 C ATOM 197 CG ARG A 20 -13.901 4.245 22.277 1.00 0.00 C ATOM 198 CD ARG A 20 -13.568 2.752 22.263 1.00 0.00 C ATOM 199 NE ARG A 20 -12.182 2.496 21.819 1.00 0.00 N ATOM 200 CZ ARG A 20 -11.559 1.331 21.858 1.00 0.00 C ATOM 201 NH1 ARG A 20 -12.157 0.262 22.293 1.00 0.00 N ATOM 202 NH2 ARG A 20 -10.325 1.212 21.461 1.00 0.00 N ATOM 0 H ARG A 20 -12.037 6.429 21.754 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.516 6.670 23.139 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.104 4.813 23.349 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.511 4.627 24.376 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.977 4.373 22.391 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.627 4.684 21.318 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.710 2.340 23.262 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.262 2.232 21.602 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.659 3.290 21.449 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.124 0.313 22.612 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.659 -0.628 22.315 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.821 2.027 21.112 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.862 0.304 21.499 1.00 0.00 H new ATOM 216 N ARG A 21 -11.955 7.805 24.809 1.00 0.00 N ATOM 217 CA ARG A 21 -11.613 8.739 25.904 1.00 0.00 C ATOM 218 C ARG A 21 -12.452 10.019 25.827 1.00 0.00 C ATOM 219 O ARG A 21 -13.025 10.427 26.836 1.00 0.00 O ATOM 220 CB ARG A 21 -10.107 9.070 25.885 1.00 0.00 C ATOM 221 CG ARG A 21 -9.206 7.931 26.401 1.00 0.00 C ATOM 222 CD ARG A 21 -9.130 7.813 27.932 1.00 0.00 C ATOM 223 NE ARG A 21 -8.539 9.013 28.564 1.00 0.00 N ATOM 224 CZ ARG A 21 -7.608 9.061 29.500 1.00 0.00 C ATOM 225 NH1 ARG A 21 -7.014 8.021 29.995 1.00 0.00 N ATOM 226 NH2 ARG A 21 -7.211 10.187 30.004 1.00 0.00 N ATOM 0 H ARG A 21 -11.168 7.626 24.185 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.846 8.247 26.848 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.813 9.318 24.865 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.934 9.959 26.491 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.570 6.987 25.995 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.199 8.078 26.011 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.132 7.652 28.331 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.537 6.938 28.197 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.893 9.912 28.238 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.258 7.088 29.662 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.303 8.135 30.717 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.619 11.063 29.679 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.490 10.197 30.726 1.00 0.00 H new ATOM 240 N ALA A 22 -12.581 10.621 24.643 1.00 0.00 N ATOM 241 CA ALA A 22 -13.447 11.785 24.423 1.00 0.00 C ATOM 242 C ALA A 22 -14.935 11.495 24.732 1.00 0.00 C ATOM 243 O ALA A 22 -15.619 12.342 25.310 1.00 0.00 O ATOM 244 CB ALA A 22 -13.244 12.303 22.995 1.00 0.00 C ATOM 0 H ALA A 22 -12.086 10.315 23.805 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.157 12.564 25.128 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.886 13.168 22.827 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.202 12.592 22.857 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.500 11.518 22.283 1.00 0.00 H new