USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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 5 HIS :FLIP no HE2:sc= 0.178 F(o=-1.5,f=0.18) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 80:sc= 1.3 USER MOD Single : A 13 SER OG : rot -150:sc= 0.279 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.906 6.512 -1.988 1.00 0.00 N ATOM 2 CA GLY A 1 -6.162 5.821 -3.065 1.00 0.00 C ATOM 3 C GLY A 1 -5.975 4.392 -2.679 1.00 0.00 C ATOM 4 O GLY A 1 -6.942 3.668 -2.458 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.043 7.510 -2.246 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.833 6.058 -1.859 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.366 6.454 -1.101 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.709 5.890 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.195 6.299 -3.223 1.00 0.00 H new ATOM 10 N ARG A 2 -4.708 3.951 -2.579 1.00 0.00 N ATOM 11 CA ARG A 2 -4.329 2.662 -2.096 1.00 0.00 C ATOM 12 C ARG A 2 -3.009 3.067 -1.531 1.00 0.00 C ATOM 13 O ARG A 2 -2.603 4.212 -1.754 1.00 0.00 O ATOM 14 CB ARG A 2 -4.112 1.580 -3.182 1.00 0.00 C ATOM 15 CG ARG A 2 -5.394 1.173 -3.927 1.00 0.00 C ATOM 16 CD ARG A 2 -5.175 0.002 -4.894 1.00 0.00 C ATOM 17 NE ARG A 2 -6.495 -0.358 -5.509 1.00 0.00 N ATOM 18 CZ ARG A 2 -6.612 -1.236 -6.553 1.00 0.00 C ATOM 19 NH1 ARG A 2 -5.512 -1.812 -7.116 1.00 0.00 N ATOM 20 NH2 ARG A 2 -7.854 -1.539 -7.035 1.00 0.00 N ATOM 0 H ARG A 2 -3.909 4.524 -2.849 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.072 2.197 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.385 1.948 -3.906 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.678 0.695 -2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.159 0.900 -3.201 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.773 2.031 -4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.459 0.278 -5.668 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.757 -0.854 -4.364 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.341 0.070 -5.133 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.582 -1.591 -6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.619 -2.464 -7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.681 -1.112 -6.617 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.954 -2.192 -7.812 1.00 0.00 H new ATOM 34 N CYS A 3 -2.305 2.170 -0.802 1.00 0.00 N ATOM 35 CA CYS A 3 -1.068 2.536 -0.163 1.00 0.00 C ATOM 36 C CYS A 3 -0.006 1.857 -0.972 1.00 0.00 C ATOM 37 O CYS A 3 0.301 0.685 -0.762 1.00 0.00 O ATOM 38 CB CYS A 3 -0.991 2.126 1.334 1.00 0.00 C ATOM 39 SG CYS A 3 0.189 3.157 2.266 1.00 0.00 S ATOM 0 H CYS A 3 -2.589 1.201 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.956 3.620 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.980 2.210 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.695 1.080 1.408 1.00 0.00 H new ATOM 44 N CYS A 4 0.555 2.578 -1.958 1.00 0.00 N ATOM 45 CA CYS A 4 1.524 2.042 -2.869 1.00 0.00 C ATOM 46 C CYS A 4 2.630 3.052 -2.885 1.00 0.00 C ATOM 47 O CYS A 4 2.694 3.908 -3.761 1.00 0.00 O ATOM 48 CB CYS A 4 0.948 1.850 -4.299 1.00 0.00 C ATOM 49 SG CYS A 4 2.106 1.140 -5.523 1.00 0.00 S ATOM 0 H CYS A 4 0.331 3.558 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 4 1.854 1.053 -2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.072 1.204 -4.236 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.605 2.817 -4.667 1.00 0.00 H new ATOM 54 N HIS A 5 3.532 2.970 -1.895 1.00 0.00 N ATOM 55 CA HIS A 5 4.832 3.563 -1.936 1.00 0.00 C ATOM 56 C HIS A 5 5.416 2.837 -0.758 1.00 0.00 C ATOM 57 O HIS A 5 4.632 2.155 -0.093 1.00 0.00 O ATOM 58 CB HIS A 5 4.892 5.115 -1.791 1.00 0.00 C ATOM 59 CG HIS A 5 4.098 5.718 -0.664 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.523 5.151 0.418 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.872 7.066 -0.578 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 2.945 6.155 1.145 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.172 7.303 0.524 1.00 0.00 N flip ATOM 0 H HIS A 5 3.348 2.468 -1.026 1.00 0.00 H new ATOM 0 HA HIS A 5 5.342 3.461 -2.894 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.935 5.405 -1.666 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.548 5.558 -2.725 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.520 4.158 0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.207 7.809 -1.286 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.397 6.033 2.068 1.00 0.00 H new ATOM 71 N PRO A 6 6.702 2.889 -0.431 1.00 0.00 N ATOM 72 CA PRO A 6 7.226 2.100 0.677 1.00 0.00 C ATOM 73 C PRO A 6 6.831 2.666 2.015 1.00 0.00 C ATOM 74 O PRO A 6 6.963 1.968 3.017 1.00 0.00 O ATOM 75 CB PRO A 6 8.750 2.169 0.512 1.00 0.00 C ATOM 76 CG PRO A 6 8.947 2.353 -0.995 1.00 0.00 C ATOM 77 CD PRO A 6 7.761 3.238 -1.386 1.00 0.00 C ATOM 0 HA PRO A 6 6.834 1.083 0.655 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.176 2.999 1.075 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.233 1.260 0.870 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.900 2.830 -1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.933 1.400 -1.524 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.018 4.295 -1.322 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.447 3.048 -2.412 1.00 0.00 H new ATOM 85 N ALA A 7 6.362 3.932 2.067 1.00 0.00 N ATOM 86 CA ALA A 7 6.023 4.616 3.296 1.00 0.00 C ATOM 87 C ALA A 7 4.624 4.231 3.700 1.00 0.00 C ATOM 88 O ALA A 7 3.749 5.077 3.864 1.00 0.00 O ATOM 89 CB ALA A 7 6.098 6.153 3.163 1.00 0.00 C ATOM 0 H ALA A 7 6.212 4.501 1.233 1.00 0.00 H new ATOM 0 HA ALA A 7 6.752 4.315 4.049 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.834 6.614 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.111 6.445 2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.402 6.486 2.393 1.00 0.00 H new ATOM 95 N CYS A 8 4.403 2.913 3.850 1.00 0.00 N ATOM 96 CA CYS A 8 3.143 2.326 4.212 1.00 0.00 C ATOM 97 C CYS A 8 3.448 1.475 5.400 1.00 0.00 C ATOM 98 O CYS A 8 3.263 1.886 6.542 1.00 0.00 O ATOM 99 CB CYS A 8 2.538 1.449 3.085 1.00 0.00 C ATOM 100 SG CYS A 8 1.998 2.466 1.689 1.00 0.00 S ATOM 0 H CYS A 8 5.138 2.219 3.713 1.00 0.00 H new ATOM 0 HA CYS A 8 2.404 3.103 4.408 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.279 0.724 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.693 0.882 3.475 1.00 0.00 H new ATOM 105 N GLY A 9 3.945 0.251 5.160 1.00 0.00 N ATOM 106 CA GLY A 9 4.164 -0.704 6.187 1.00 0.00 C ATOM 107 C GLY A 9 4.554 -1.853 5.336 1.00 0.00 C ATOM 108 O GLY A 9 4.757 -1.671 4.132 1.00 0.00 O ATOM 0 H GLY A 9 4.199 -0.079 4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.949 -0.406 6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.271 -0.900 6.780 1.00 0.00 H new ATOM 112 N LYS A 10 4.641 -3.056 5.943 1.00 0.00 N ATOM 113 CA LYS A 10 5.183 -4.253 5.341 1.00 0.00 C ATOM 114 C LYS A 10 4.084 -5.065 4.715 1.00 0.00 C ATOM 115 O LYS A 10 4.211 -6.270 4.501 1.00 0.00 O ATOM 116 CB LYS A 10 5.926 -5.131 6.383 1.00 0.00 C ATOM 117 CG LYS A 10 5.072 -5.568 7.593 1.00 0.00 C ATOM 118 CD LYS A 10 5.828 -6.429 8.623 1.00 0.00 C ATOM 119 CE LYS A 10 6.280 -7.793 8.077 1.00 0.00 C ATOM 120 NZ LYS A 10 6.935 -8.603 9.131 1.00 0.00 N ATOM 0 H LYS A 10 4.319 -3.206 6.899 1.00 0.00 H new ATOM 0 HA LYS A 10 5.895 -3.938 4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.303 -6.023 5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.793 -4.580 6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.688 -4.678 8.092 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.210 -6.128 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.703 -5.879 8.971 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.187 -6.589 9.490 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.419 -8.333 7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.971 -7.644 7.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.229 -9.518 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.770 -8.097 9.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.266 -8.764 9.911 1.00 0.00 H new ATOM 134 N TYR A 11 2.976 -4.390 4.383 1.00 0.00 N ATOM 135 CA TYR A 11 1.860 -4.899 3.676 1.00 0.00 C ATOM 136 C TYR A 11 1.644 -3.576 3.050 1.00 0.00 C ATOM 137 O TYR A 11 1.687 -2.562 3.750 1.00 0.00 O ATOM 138 CB TYR A 11 0.616 -5.271 4.526 1.00 0.00 C ATOM 139 CG TYR A 11 0.966 -6.347 5.517 1.00 0.00 C ATOM 140 CD1 TYR A 11 1.224 -7.660 5.091 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.067 -6.045 6.887 1.00 0.00 C ATOM 142 CE1 TYR A 11 1.589 -8.650 6.011 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.429 -7.033 7.810 1.00 0.00 C ATOM 144 CZ TYR A 11 1.697 -8.337 7.373 1.00 0.00 C ATOM 145 OH TYR A 11 2.071 -9.322 8.314 1.00 0.00 O ATOM 0 H TYR A 11 2.857 -3.408 4.632 1.00 0.00 H new ATOM 0 HA TYR A 11 2.005 -5.819 3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.248 -4.389 5.051 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.189 -5.614 3.875 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.140 -7.908 4.043 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.863 -5.041 7.230 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.788 -9.656 5.671 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.502 -6.790 8.860 1.00 0.00 H new ATOM 0 HH TYR A 11 2.096 -8.926 9.210 1.00 0.00 H new ATOM 155 N TYR A 12 1.512 -3.535 1.731 1.00 0.00 N ATOM 156 CA TYR A 12 1.299 -2.322 1.019 1.00 0.00 C ATOM 157 C TYR A 12 0.633 -2.882 -0.187 1.00 0.00 C ATOM 158 O TYR A 12 0.638 -4.103 -0.375 1.00 0.00 O ATOM 159 CB TYR A 12 2.569 -1.450 0.732 1.00 0.00 C ATOM 160 CG TYR A 12 3.502 -1.889 -0.378 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.940 -3.217 -0.538 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.962 -0.919 -1.287 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.764 -3.571 -1.612 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.805 -1.263 -2.347 1.00 0.00 C ATOM 165 CZ TYR A 12 5.183 -2.596 -2.528 1.00 0.00 C ATOM 166 OH TYR A 12 5.879 -2.976 -3.696 1.00 0.00 O ATOM 0 H TYR A 12 1.553 -4.362 1.136 1.00 0.00 H new ATOM 0 HA TYR A 12 0.729 -1.573 1.568 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.234 -0.438 0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.150 -1.394 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.637 -3.970 0.175 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.658 0.110 -1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.078 -4.597 -1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.163 -0.501 -3.024 1.00 0.00 H new ATOM 0 HH TYR A 12 5.241 -3.294 -4.368 1.00 0.00 H new ATOM 176 N SER A 13 0.029 -2.014 -1.009 1.00 0.00 N ATOM 177 CA SER A 13 -0.933 -2.409 -2.000 1.00 0.00 C ATOM 178 C SER A 13 -0.291 -2.597 -3.336 1.00 0.00 C ATOM 179 O SER A 13 -0.969 -2.550 -4.358 1.00 0.00 O ATOM 180 CB SER A 13 -2.024 -1.327 -2.168 1.00 0.00 C ATOM 181 OG SER A 13 -2.528 -0.886 -0.906 1.00 0.00 O ATOM 0 H SER A 13 0.209 -1.010 -0.990 1.00 0.00 H new ATOM 0 HA SER A 13 -1.368 -3.347 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.613 -0.477 -2.713 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.842 -1.725 -2.768 1.00 0.00 H new ATOM 0 HG SER A 13 -3.462 -0.608 -1.006 1.00 0.00 H new ATOM 187 N CYS A 14 1.029 -2.829 -3.360 1.00 0.00 N ATOM 188 CA CYS A 14 1.729 -3.108 -4.594 1.00 0.00 C ATOM 189 C CYS A 14 2.740 -4.232 -4.308 1.00 0.00 C ATOM 190 O CYS A 14 3.878 -4.205 -4.792 1.00 0.00 O ATOM 191 CB CYS A 14 2.469 -1.872 -5.170 1.00 0.00 C ATOM 192 SG CYS A 14 1.330 -0.684 -5.947 1.00 0.00 S ATOM 0 H CYS A 14 1.623 -2.826 -2.531 1.00 0.00 H new ATOM 0 HA CYS A 14 0.997 -3.400 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.018 -1.375 -4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.204 -2.201 -5.905 1.00 0.00 H new HETATM 197 N NH2 A 15 2.306 -5.251 -3.509 1.00 0.00 N TER 200 NH2 A 15