USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.104 (180deg=-0.104) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.958 -3.389 0.160 1.00 61.15 N ATOM 2 CA GLY A 1 -9.432 -4.078 1.325 1.00 51.30 C ATOM 3 C GLY A 1 -8.093 -4.735 1.052 1.00 50.21 C ATOM 4 O GLY A 1 -7.544 -5.421 1.915 1.00 60.11 O ATOM 0 H2 GLY A 1 -10.874 -2.957 0.397 1.00 61.15 H new ATOM 0 HA2 GLY A 1 -9.325 -3.369 2.146 1.00 51.30 H new ATOM 0 HA3 GLY A 1 -10.146 -4.835 1.649 1.00 51.30 H new ATOM 8 N ILE A 2 -7.567 -4.527 -0.150 1.00 70.32 N ATOM 9 CA ILE A 2 -6.285 -5.105 -0.533 1.00 71.20 C ATOM 10 C ILE A 2 -5.160 -4.083 -0.405 1.00 73.31 C ATOM 11 O ILE A 2 -5.243 -2.982 -0.948 1.00 22.33 O ATOM 12 CB ILE A 2 -6.316 -5.638 -1.978 1.00 71.54 C ATOM 13 CG1 ILE A 2 -7.463 -6.636 -2.151 1.00 13.03 C ATOM 14 CG2 ILE A 2 -4.986 -6.284 -2.334 1.00 60.25 C ATOM 15 CD1 ILE A 2 -7.581 -7.182 -3.557 1.00 13.41 C ATOM 0 H ILE A 2 -8.009 -3.962 -0.876 1.00 70.32 H new ATOM 0 HA ILE A 2 -6.098 -5.935 0.148 1.00 71.20 H new ATOM 0 HB ILE A 2 -6.482 -4.800 -2.655 1.00 71.54 H new ATOM 0 HG12 ILE A 2 -7.320 -7.465 -1.458 1.00 13.03 H new ATOM 0 HG13 ILE A 2 -8.400 -6.151 -1.878 1.00 13.03 H new ATOM 0 HG21 ILE A 2 -5.024 -6.655 -3.358 1.00 60.25 H new ATOM 0 HG22 ILE A 2 -4.188 -5.547 -2.245 1.00 60.25 H new ATOM 0 HG23 ILE A 2 -4.791 -7.113 -1.654 1.00 60.25 H new ATOM 0 HD11 ILE A 2 -8.414 -7.883 -3.606 1.00 13.41 H new ATOM 0 HD12 ILE A 2 -7.755 -6.361 -4.253 1.00 13.41 H new ATOM 0 HD13 ILE A 2 -6.658 -7.696 -3.826 1.00 13.41 H new ATOM 27 N CYS A 3 -4.108 -4.456 0.317 1.00 75.24 N ATOM 28 CA CYS A 3 -2.966 -3.573 0.517 1.00 15.34 C ATOM 29 C CYS A 3 -1.748 -4.080 -0.250 1.00 44.31 C ATOM 30 O CYS A 3 -1.667 -5.257 -0.601 1.00 23.11 O ATOM 31 CB CYS A 3 -2.635 -3.461 2.006 1.00 53.01 C ATOM 32 SG CYS A 3 -3.599 -2.192 2.888 1.00 34.41 S ATOM 0 H CYS A 3 -4.023 -5.364 0.773 1.00 75.24 H new ATOM 0 HA CYS A 3 -3.229 -2.586 0.136 1.00 15.34 H new ATOM 0 HB2 CYS A 3 -2.808 -4.428 2.479 1.00 53.01 H new ATOM 0 HB3 CYS A 3 -1.574 -3.237 2.116 1.00 53.01 H new ATOM 37 N PHE A 4 -0.801 -3.183 -0.505 1.00 64.45 N ATOM 38 CA PHE A 4 0.414 -3.537 -1.229 1.00 54.44 C ATOM 39 C PHE A 4 1.641 -2.915 -0.571 1.00 1.41 C ATOM 40 O PHE A 4 1.524 -2.042 0.289 1.00 12.14 O ATOM 41 CB PHE A 4 0.316 -3.082 -2.687 1.00 70.53 C ATOM 42 CG PHE A 4 -0.994 -3.425 -3.335 1.00 34.31 C ATOM 43 CD1 PHE A 4 -1.320 -4.742 -3.616 1.00 1.53 C ATOM 44 CD2 PHE A 4 -1.903 -2.431 -3.662 1.00 42.10 C ATOM 45 CE1 PHE A 4 -2.524 -5.061 -4.214 1.00 30.41 C ATOM 46 CE2 PHE A 4 -3.110 -2.743 -4.259 1.00 5.33 C ATOM 47 CZ PHE A 4 -3.421 -4.060 -4.535 1.00 51.00 C ATOM 0 H PHE A 4 -0.852 -2.205 -0.221 1.00 64.45 H new ATOM 0 HA PHE A 4 0.520 -4.621 -1.201 1.00 54.44 H new ATOM 0 HB2 PHE A 4 0.464 -2.003 -2.733 1.00 70.53 H new ATOM 0 HB3 PHE A 4 1.125 -3.539 -3.257 1.00 70.53 H new ATOM 0 HD1 PHE A 4 -0.624 -5.529 -3.364 1.00 1.53 H new ATOM 0 HD2 PHE A 4 -1.665 -1.400 -3.448 1.00 42.10 H new ATOM 0 HE1 PHE A 4 -2.764 -6.092 -4.430 1.00 30.41 H new ATOM 0 HE2 PHE A 4 -3.809 -1.958 -4.509 1.00 5.33 H new ATOM 0 HZ PHE A 4 -4.364 -4.307 -5.001 1.00 51.00 H new ATOM 57 N LYS A 5 2.821 -3.371 -0.981 1.00 64.53 N ATOM 58 CA LYS A 5 4.072 -2.860 -0.433 1.00 22.45 C ATOM 59 C LYS A 5 5.079 -2.583 -1.544 1.00 11.33 C ATOM 60 O LYS A 5 5.524 -3.501 -2.234 1.00 32.04 O ATOM 61 CB LYS A 5 4.659 -3.857 0.567 1.00 43.43 C ATOM 62 CG LYS A 5 4.023 -3.785 1.944 1.00 74.22 C ATOM 63 CD LYS A 5 4.889 -4.458 2.995 1.00 73.15 C ATOM 64 CE LYS A 5 6.067 -3.582 3.390 1.00 61.20 C ATOM 65 NZ LYS A 5 5.719 -2.650 4.498 1.00 35.44 N ATOM 0 H LYS A 5 2.936 -4.094 -1.691 1.00 64.53 H new ATOM 0 HA LYS A 5 3.859 -1.923 0.081 1.00 22.45 H new ATOM 0 HB2 LYS A 5 4.539 -4.866 0.173 1.00 43.43 H new ATOM 0 HB3 LYS A 5 5.730 -3.676 0.661 1.00 43.43 H new ATOM 0 HG2 LYS A 5 3.862 -2.742 2.217 1.00 74.22 H new ATOM 0 HG3 LYS A 5 3.043 -4.262 1.919 1.00 74.22 H new ATOM 0 HD2 LYS A 5 4.287 -4.680 3.876 1.00 73.15 H new ATOM 0 HD3 LYS A 5 5.255 -5.410 2.611 1.00 73.15 H new ATOM 0 HE2 LYS A 5 6.902 -4.213 3.695 1.00 61.20 H new ATOM 0 HE3 LYS A 5 6.400 -3.009 2.525 1.00 61.20 H new ATOM 0 HZ1 LYS A 5 6.549 -2.070 4.738 1.00 35.44 H new ATOM 0 HZ2 LYS A 5 4.939 -2.031 4.199 1.00 35.44 H new ATOM 0 HZ3 LYS A 5 5.426 -3.197 5.333 1.00 35.44 H new ATOM 79 N ASP A 6 5.436 -1.314 -1.712 1.00 51.23 N ATOM 80 CA ASP A 6 6.394 -0.919 -2.737 1.00 13.24 C ATOM 81 C ASP A 6 7.821 -0.992 -2.206 1.00 42.52 C ATOM 82 O ASP A 6 8.065 -0.926 -1.001 1.00 24.04 O ATOM 83 CB ASP A 6 6.092 0.498 -3.227 1.00 21.13 C ATOM 84 CG ASP A 6 4.622 0.851 -3.109 1.00 53.14 C ATOM 85 OD1 ASP A 6 3.779 0.034 -3.536 1.00 53.44 O ATOM 86 OD2 ASP A 6 4.314 1.944 -2.590 1.00 45.04 O ATOM 0 H ASP A 6 5.076 -0.542 -1.151 1.00 51.23 H new ATOM 0 HA ASP A 6 6.301 -1.613 -3.572 1.00 13.24 H new ATOM 0 HB2 ASP A 6 6.681 1.212 -2.651 1.00 21.13 H new ATOM 0 HB3 ASP A 6 6.403 0.594 -4.267 1.00 21.13 H new ATOM 91 N PRO A 7 8.789 -1.135 -3.124 1.00 40.41 N ATOM 92 CA PRO A 7 10.209 -1.222 -2.771 1.00 30.52 C ATOM 93 C PRO A 7 10.760 0.103 -2.254 1.00 51.03 C ATOM 94 O PRO A 7 11.828 0.146 -1.643 1.00 73.53 O ATOM 95 CB PRO A 7 10.880 -1.601 -4.093 1.00 23.15 C ATOM 96 CG PRO A 7 9.957 -1.094 -5.147 1.00 63.21 C ATOM 97 CD PRO A 7 8.571 -1.221 -4.578 1.00 53.43 C ATOM 0 HA PRO A 7 10.386 -1.936 -1.967 1.00 30.52 H new ATOM 0 HB2 PRO A 7 11.867 -1.147 -4.180 1.00 23.15 H new ATOM 0 HB3 PRO A 7 11.017 -2.679 -4.172 1.00 23.15 H new ATOM 0 HG2 PRO A 7 10.183 -0.058 -5.398 1.00 63.21 H new ATOM 0 HG3 PRO A 7 10.057 -1.673 -6.065 1.00 63.21 H new ATOM 0 HD2 PRO A 7 7.916 -0.425 -4.934 1.00 53.43 H new ATOM 0 HD3 PRO A 7 8.106 -2.166 -4.859 1.00 53.43 H new ATOM 105 N PHE A 8 10.025 1.182 -2.502 1.00 74.12 N ATOM 106 CA PHE A 8 10.440 2.508 -2.062 1.00 34.05 C ATOM 107 C PHE A 8 10.222 2.676 -0.561 1.00 44.21 C ATOM 108 O PHE A 8 10.850 3.520 0.077 1.00 72.24 O ATOM 109 CB PHE A 8 9.668 3.587 -2.825 1.00 64.13 C ATOM 110 CG PHE A 8 9.722 3.421 -4.317 1.00 42.35 C ATOM 111 CD1 PHE A 8 10.810 3.882 -5.040 1.00 43.43 C ATOM 112 CD2 PHE A 8 8.684 2.804 -4.996 1.00 0.23 C ATOM 113 CE1 PHE A 8 10.863 3.731 -6.413 1.00 42.35 C ATOM 114 CE2 PHE A 8 8.731 2.650 -6.369 1.00 51.21 C ATOM 115 CZ PHE A 8 9.822 3.115 -7.078 1.00 34.30 C ATOM 0 H PHE A 8 9.138 1.164 -3.006 1.00 74.12 H new ATOM 0 HA PHE A 8 11.504 2.616 -2.271 1.00 34.05 H new ATOM 0 HB2 PHE A 8 8.627 3.573 -2.503 1.00 64.13 H new ATOM 0 HB3 PHE A 8 10.070 4.565 -2.561 1.00 64.13 H new ATOM 0 HD1 PHE A 8 11.627 4.365 -4.525 1.00 43.43 H new ATOM 0 HD2 PHE A 8 7.829 2.439 -4.447 1.00 0.23 H new ATOM 0 HE1 PHE A 8 11.717 4.094 -6.965 1.00 42.35 H new ATOM 0 HE2 PHE A 8 7.916 2.167 -6.887 1.00 51.21 H new ATOM 0 HZ PHE A 8 9.860 2.997 -8.151 1.00 34.30 H new ATOM 125 N GLY A 9 9.327 1.865 -0.004 1.00 53.50 N ATOM 126 CA GLY A 9 9.041 1.940 1.416 1.00 43.31 C ATOM 127 C GLY A 9 7.631 2.418 1.699 1.00 62.42 C ATOM 128 O GLY A 9 7.067 2.121 2.753 1.00 11.14 O ATOM 0 H GLY A 9 8.795 1.158 -0.511 1.00 53.50 H new ATOM 0 HA2 GLY A 9 9.185 0.957 1.865 1.00 43.31 H new ATOM 0 HA3 GLY A 9 9.752 2.615 1.892 1.00 43.31 H new ATOM 132 N SER A 10 7.061 3.163 0.758 1.00 23.14 N ATOM 133 CA SER A 10 5.710 3.690 0.914 1.00 54.45 C ATOM 134 C SER A 10 4.683 2.562 0.895 1.00 54.00 C ATOM 135 O SER A 10 4.827 1.585 0.160 1.00 12.12 O ATOM 136 CB SER A 10 5.400 4.696 -0.196 1.00 33.03 C ATOM 137 OG SER A 10 6.355 5.744 -0.216 1.00 75.44 O ATOM 0 H SER A 10 7.513 3.416 -0.121 1.00 23.14 H new ATOM 0 HA SER A 10 5.652 4.195 1.878 1.00 54.45 H new ATOM 0 HB2 SER A 10 5.393 4.188 -1.160 1.00 33.03 H new ATOM 0 HB3 SER A 10 4.403 5.111 -0.047 1.00 33.03 H new ATOM 0 HG SER A 10 6.136 6.373 -0.935 1.00 75.44 H new ATOM 143 N THR A 11 3.642 2.704 1.711 1.00 33.31 N ATOM 144 CA THR A 11 2.590 1.698 1.790 1.00 20.23 C ATOM 145 C THR A 11 1.375 2.107 0.965 1.00 11.35 C ATOM 146 O THR A 11 0.908 3.244 1.049 1.00 50.14 O ATOM 147 CB THR A 11 2.149 1.461 3.247 1.00 54.32 C ATOM 148 OG1 THR A 11 1.215 0.376 3.305 1.00 4.13 O ATOM 149 CG2 THR A 11 1.518 2.713 3.833 1.00 71.31 C ATOM 0 H THR A 11 3.506 3.506 2.326 1.00 33.31 H new ATOM 0 HA THR A 11 3.005 0.774 1.388 1.00 20.23 H new ATOM 0 HB THR A 11 3.032 1.212 3.835 1.00 54.32 H new ATOM 0 HG1 THR A 11 0.940 0.230 4.234 1.00 4.13 H new ATOM 0 HG21 THR A 11 1.215 2.520 4.862 1.00 71.31 H new ATOM 0 HG22 THR A 11 2.242 3.528 3.814 1.00 71.31 H new ATOM 0 HG23 THR A 11 0.644 2.990 3.243 1.00 71.31 H new ATOM 157 N LEU A 12 0.869 1.175 0.165 1.00 11.01 N ATOM 158 CA LEU A 12 -0.294 1.438 -0.677 1.00 45.54 C ATOM 159 C LEU A 12 -1.483 0.587 -0.243 1.00 31.11 C ATOM 160 O LEU A 12 -1.318 -0.545 0.213 1.00 1.22 O ATOM 161 CB LEU A 12 0.041 1.159 -2.143 1.00 53.33 C ATOM 162 CG LEU A 12 -0.705 2.006 -3.174 1.00 74.10 C ATOM 163 CD1 LEU A 12 -0.232 3.450 -3.123 1.00 43.51 C ATOM 164 CD2 LEU A 12 -0.520 1.431 -4.571 1.00 0.00 C ATOM 0 H LEU A 12 1.245 0.231 0.081 1.00 11.01 H new ATOM 0 HA LEU A 12 -0.564 2.488 -0.566 1.00 45.54 H new ATOM 0 HB2 LEU A 12 1.111 1.309 -2.285 1.00 53.33 H new ATOM 0 HB3 LEU A 12 -0.164 0.108 -2.348 1.00 53.33 H new ATOM 0 HG LEU A 12 -1.768 1.985 -2.932 1.00 74.10 H new ATOM 0 HD11 LEU A 12 -0.775 4.037 -3.864 1.00 43.51 H new ATOM 0 HD12 LEU A 12 -0.417 3.859 -2.130 1.00 43.51 H new ATOM 0 HD13 LEU A 12 0.836 3.491 -3.339 1.00 43.51 H new ATOM 0 HD21 LEU A 12 -1.058 2.047 -5.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.541 1.420 -4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.910 0.414 -4.600 1.00 0.00 H new ATOM 176 N CYS A 13 -2.683 1.138 -0.391 1.00 15.52 N ATOM 177 CA CYS A 13 -3.902 0.430 -0.018 1.00 15.34 C ATOM 178 C CYS A 13 -5.020 0.707 -1.019 1.00 1.21 C ATOM 179 O CYS A 13 -5.155 1.822 -1.521 1.00 34.12 O ATOM 180 CB CYS A 13 -4.346 0.842 1.387 1.00 11.21 C ATOM 181 SG CYS A 13 -3.650 -0.188 2.718 1.00 22.02 S ATOM 0 H CYS A 13 -2.837 2.074 -0.767 1.00 15.52 H new ATOM 0 HA CYS A 13 -3.689 -0.639 -0.025 1.00 15.34 H new ATOM 0 HB2 CYS A 13 -4.059 1.880 1.557 1.00 11.21 H new ATOM 0 HB3 CYS A 13 -5.434 0.799 1.440 1.00 11.21 H new ATOM 186 N ALA A 14 -5.820 -0.316 -1.303 1.00 5.02 N ATOM 187 CA ALA A 14 -6.927 -0.182 -2.241 1.00 51.22 C ATOM 188 C ALA A 14 -8.254 -0.031 -1.506 1.00 64.55 C ATOM 189 O ALA A 14 -8.383 -0.373 -0.329 1.00 2.22 O ATOM 190 CB ALA A 14 -6.974 -1.382 -3.176 1.00 1.14 C ATOM 0 H ALA A 14 -5.722 -1.246 -0.897 1.00 5.02 H new ATOM 0 HA ALA A 14 -6.764 0.720 -2.831 1.00 51.22 H new ATOM 0 HB1 ALA A 14 -7.806 -1.269 -3.871 1.00 1.14 H new ATOM 0 HB2 ALA A 14 -6.040 -1.445 -3.734 1.00 1.14 H new ATOM 0 HB3 ALA A 14 -7.110 -2.293 -2.593 1.00 1.14 H new ATOM 196 N PRO A 15 -9.267 0.495 -2.211 1.00 41.53 N ATOM 197 CA PRO A 15 -10.603 0.703 -1.644 1.00 43.32 C ATOM 198 C PRO A 15 -11.334 -0.609 -1.386 1.00 40.23 C ATOM 199 O PRO A 15 -12.350 -0.638 -0.691 1.00 73.03 O ATOM 200 CB PRO A 15 -11.323 1.513 -2.724 1.00 73.51 C ATOM 201 CG PRO A 15 -10.623 1.165 -3.991 1.00 43.45 C ATOM 202 CD PRO A 15 -9.186 0.924 -3.617 1.00 63.32 C ATOM 0 HA PRO A 15 -10.562 1.200 -0.675 1.00 43.32 H new ATOM 0 HB2 PRO A 15 -12.381 1.255 -2.773 1.00 73.51 H new ATOM 0 HB3 PRO A 15 -11.265 2.582 -2.521 1.00 73.51 H new ATOM 0 HG2 PRO A 15 -11.061 0.278 -4.448 1.00 43.45 H new ATOM 0 HG3 PRO A 15 -10.707 1.973 -4.718 1.00 43.45 H new ATOM 0 HD2 PRO A 15 -8.730 0.159 -4.245 1.00 63.32 H new ATOM 0 HD3 PRO A 15 -8.585 1.827 -3.728 1.00 63.32 H new ATOM 210 N ASP A 16 -10.812 -1.694 -1.947 1.00 3.43 N ATOM 211 CA ASP A 16 -11.414 -3.010 -1.777 1.00 62.22 C ATOM 212 C ASP A 16 -11.201 -3.526 -0.357 1.00 20.22 C ATOM 213 O ASP A 16 -11.960 -4.364 0.130 1.00 51.12 O ATOM 214 CB ASP A 16 -10.826 -3.999 -2.785 1.00 52.23 C ATOM 215 CG ASP A 16 -11.130 -3.613 -4.219 1.00 34.30 C ATOM 216 OD1 ASP A 16 -12.260 -3.882 -4.680 1.00 24.31 O ATOM 217 OD2 ASP A 16 -10.239 -3.042 -4.881 1.00 63.24 O ATOM 0 H ASP A 16 -9.971 -1.687 -2.525 1.00 3.43 H new ATOM 0 HA ASP A 16 -12.485 -2.917 -1.954 1.00 62.22 H new ATOM 0 HB2 ASP A 16 -9.746 -4.054 -2.648 1.00 52.23 H new ATOM 0 HB3 ASP A 16 -11.224 -4.994 -2.588 1.00 52.23 H new TER 222 ASP A 16