USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 4 THR OG1 : rot 119:sc= 1.09 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.103 USER MOD Single : A 5 LYS NZ :NH3+ -131:sc= -0.0745 (180deg=-0.392) USER MOD ----------------------------------------------------------------- ATOM 45 N THR A 4 -1.295 0.570 -0.043 1.00 0.00 N ATOM 46 CA THR A 4 -2.349 1.168 -0.844 1.00 0.00 C ATOM 47 C THR A 4 -3.446 1.734 0.048 1.00 0.00 C ATOM 48 O THR A 4 -3.774 1.160 1.086 1.00 0.00 O ATOM 49 CB THR A 4 -2.970 0.147 -1.824 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.568 -0.935 -1.101 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.920 -0.397 -2.781 1.00 0.00 C ATOM 0 HA THR A 4 -1.894 1.973 -1.422 1.00 0.00 H new ATOM 0 HB THR A 4 -3.737 0.661 -2.404 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.527 -0.970 -1.299 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.383 -1.113 -3.460 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.492 0.424 -3.356 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.132 -0.892 -2.213 1.00 0.00 H new ATOM 59 N LYS A 5 -4.021 2.852 -0.364 1.00 0.00 N ATOM 60 CA LYS A 5 -5.098 3.477 0.390 1.00 0.00 C ATOM 61 C LYS A 5 -6.426 2.868 -0.038 1.00 0.00 C ATOM 62 O LYS A 5 -7.382 3.570 -0.360 1.00 0.00 O ATOM 63 CB LYS A 5 -5.094 4.993 0.181 1.00 0.00 C ATOM 64 CG LYS A 5 -3.805 5.660 0.640 1.00 0.00 C ATOM 65 CD LYS A 5 -3.528 5.390 2.112 1.00 0.00 C ATOM 66 CE LYS A 5 -2.160 5.905 2.529 1.00 0.00 C ATOM 67 NZ LYS A 5 -1.059 5.227 1.786 1.00 0.00 N ATOM 0 H LYS A 5 -3.760 3.347 -1.217 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.950 3.294 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.250 5.208 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.934 5.430 0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.972 5.295 0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.871 6.735 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.297 5.866 2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.588 4.319 2.303 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.108 6.980 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.025 5.750 3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.335 4.903 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.441 4.410 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.632 5.895 1.113 1.00 0.00 H new ATOM 81 N SER A 6 -6.453 1.546 -0.054 1.00 0.00 N ATOM 82 CA SER A 6 -7.623 0.797 -0.454 1.00 0.00 C ATOM 83 C SER A 6 -7.661 -0.509 0.318 1.00 0.00 C ATOM 84 O SER A 6 -6.641 -1.177 0.428 1.00 0.00 O ATOM 85 CB SER A 6 -7.557 0.512 -1.957 1.00 0.00 C ATOM 86 OG SER A 6 -6.372 -0.207 -2.281 1.00 0.00 O ATOM 0 H SER A 6 -5.659 0.964 0.212 1.00 0.00 H new ATOM 0 HA SER A 6 -8.524 1.372 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.432 -0.062 -2.262 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.582 1.450 -2.512 1.00 0.00 H new ATOM 0 HG SER A 6 -6.348 -0.381 -3.245 1.00 0.00 H new ATOM 92 N ILE A 7 -8.817 -0.869 0.853 1.00 0.00 N ATOM 93 CA ILE A 7 -8.944 -2.106 1.614 1.00 0.00 C ATOM 94 C ILE A 7 -9.321 -3.277 0.707 1.00 0.00 C ATOM 95 O ILE A 7 -10.215 -3.155 -0.130 1.00 0.00 O ATOM 96 CB ILE A 7 -9.981 -1.982 2.753 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.310 -1.432 2.224 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.436 -1.101 3.869 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.425 -1.447 3.246 1.00 0.00 C ATOM 0 H ILE A 7 -9.678 -0.327 0.776 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.967 -2.297 2.059 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.169 -2.976 3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.158 -0.409 1.880 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.616 -2.018 1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.177 -1.022 4.665 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.522 -1.541 4.267 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.219 -0.108 3.476 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.334 -1.043 2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.605 -2.471 3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.141 -0.837 4.104 1.00 0.00 H new ATOM 111 N PRO A 8 -8.648 -4.430 0.865 1.00 0.00 N ATOM 112 CA PRO A 8 -7.575 -4.618 1.848 1.00 0.00 C ATOM 113 C PRO A 8 -6.294 -3.907 1.422 1.00 0.00 C ATOM 114 O PRO A 8 -5.876 -4.013 0.268 1.00 0.00 O ATOM 115 CB PRO A 8 -7.355 -6.141 1.876 1.00 0.00 C ATOM 116 CG PRO A 8 -8.456 -6.725 1.048 1.00 0.00 C ATOM 117 CD PRO A 8 -8.874 -5.650 0.088 1.00 0.00 C ATOM 0 HA PRO A 8 -7.838 -4.204 2.822 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.378 -6.403 1.469 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.388 -6.523 2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.113 -7.612 0.514 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.293 -7.034 1.675 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.279 -5.666 -0.825 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.917 -5.755 -0.210 1.00 0.00 H new ATOM 125 N PRO A 9 -5.667 -3.154 2.342 1.00 0.00 N ATOM 126 CA PRO A 9 -4.441 -2.408 2.045 1.00 0.00 C ATOM 127 C PRO A 9 -3.305 -3.319 1.597 1.00 0.00 C ATOM 128 O PRO A 9 -2.834 -4.167 2.359 1.00 0.00 O ATOM 129 CB PRO A 9 -4.089 -1.733 3.376 1.00 0.00 C ATOM 130 CG PRO A 9 -5.354 -1.735 4.163 1.00 0.00 C ATOM 131 CD PRO A 9 -6.108 -2.960 3.732 1.00 0.00 C ATOM 0 HA PRO A 9 -4.587 -1.704 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.301 -2.277 3.897 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.725 -0.718 3.218 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.148 -1.760 5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.934 -0.832 3.971 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.867 -3.821 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.186 -2.812 3.796 1.00 0.00 H new ATOM 139 N ILE A 10 -2.861 -3.131 0.364 1.00 0.00 N ATOM 140 CA ILE A 10 -1.777 -3.923 -0.181 1.00 0.00 C ATOM 141 C ILE A 10 -0.455 -3.385 0.338 1.00 0.00 C ATOM 142 O ILE A 10 -0.148 -2.200 0.173 1.00 0.00 O ATOM 143 CB ILE A 10 -1.781 -3.910 -1.728 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.126 -4.411 -2.268 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.636 -4.752 -2.279 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.457 -5.838 -1.875 1.00 0.00 C ATOM 0 H ILE A 10 -3.238 -2.434 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.913 -4.956 0.139 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.638 -2.882 -2.060 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.918 -3.753 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.119 -4.337 -3.355 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.659 -4.728 -3.369 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.314 -4.350 -1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.743 -5.781 -1.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.423 -6.116 -2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.688 -6.509 -2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.498 -5.916 -0.789 1.00 0.00 H new ATOM 171 N PHE A 12 3.628 -3.384 0.361 1.00 0.00 N ATOM 172 CA PHE A 12 4.793 -3.672 -0.454 1.00 0.00 C ATOM 173 C PHE A 12 6.005 -3.879 0.452 1.00 0.00 C ATOM 174 O PHE A 12 6.024 -3.383 1.577 1.00 0.00 O ATOM 175 CB PHE A 12 5.052 -2.535 -1.453 1.00 0.00 C ATOM 176 CG PHE A 12 3.957 -2.338 -2.467 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.688 -1.933 -2.079 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.199 -2.561 -3.813 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.685 -1.751 -3.012 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.199 -2.382 -4.751 1.00 0.00 C ATOM 181 CZ PHE A 12 1.940 -1.978 -4.349 1.00 0.00 C ATOM 0 HA PHE A 12 4.613 -4.582 -1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.190 -1.606 -0.900 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.986 -2.735 -1.979 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.481 -1.758 -1.034 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.180 -2.878 -4.133 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.703 -1.432 -2.695 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.402 -2.558 -5.797 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.157 -1.840 -5.080 1.00 0.00 H new ATOM 191 N PRO A 13 7.018 -4.632 -0.014 1.00 0.00 N ATOM 192 CA PRO A 13 8.230 -4.921 0.771 1.00 0.00 C ATOM 193 C PRO A 13 8.947 -3.667 1.278 1.00 0.00 C ATOM 194 O PRO A 13 9.623 -3.706 2.304 1.00 0.00 O ATOM 195 CB PRO A 13 9.126 -5.669 -0.220 1.00 0.00 C ATOM 196 CG PRO A 13 8.184 -6.265 -1.205 1.00 0.00 C ATOM 197 CD PRO A 13 7.053 -5.285 -1.336 1.00 0.00 C ATOM 0 HA PRO A 13 7.985 -5.481 1.673 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.831 -4.993 -0.705 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.714 -6.438 0.281 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.674 -6.427 -2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.823 -7.235 -0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.233 -4.566 -2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.111 -5.785 -1.563 1.00 0.00 H new ATOM 205 N ASP A 14 8.803 -2.562 0.553 1.00 0.00 N ATOM 206 CA ASP A 14 9.442 -1.301 0.929 1.00 0.00 C ATOM 207 C ASP A 14 8.669 -0.606 2.047 1.00 0.00 C ATOM 208 O ASP A 14 9.139 0.371 2.629 1.00 0.00 O ATOM 209 CB ASP A 14 9.557 -0.373 -0.285 1.00 0.00 C ATOM 210 CG ASP A 14 8.236 0.267 -0.668 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.226 -0.459 -0.762 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.208 1.496 -0.900 1.00 0.00 O ATOM 0 H ASP A 14 8.248 -2.512 -0.301 1.00 0.00 H new ATOM 0 HA ASP A 14 10.443 -1.530 1.294 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.285 0.409 -0.070 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.940 -0.940 -1.134 1.00 0.00 H new