USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 109 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 162:sc= -0.635 (180deg=-0.888) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0121 USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0924) USER MOD Single : A 6 SER OG : rot 78:sc= 1.35 USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= -0.0117 (180deg=-0.175) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.591 -0.080 1.942 1.00 0.00 N ATOM 2 CA GLY A 1 -7.946 -0.870 2.951 1.00 0.00 C ATOM 3 C GLY A 1 -6.833 -1.670 2.337 1.00 0.00 C ATOM 4 O GLY A 1 -6.505 -2.768 2.794 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.524 0.227 2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.552 -0.224 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.669 -1.537 3.421 1.00 0.00 H new ATOM 8 N ARG A 2 -6.249 -1.115 1.293 1.00 0.00 N ATOM 9 CA ARG A 2 -5.193 -1.774 0.554 1.00 0.00 C ATOM 10 C ARG A 2 -3.885 -1.046 0.785 1.00 0.00 C ATOM 11 O ARG A 2 -3.634 0.003 0.181 1.00 0.00 O ATOM 12 CB ARG A 2 -5.526 -1.809 -0.951 1.00 0.00 C ATOM 13 CG ARG A 2 -6.812 -2.552 -1.278 1.00 0.00 C ATOM 14 CD ARG A 2 -7.223 -2.393 -2.742 1.00 0.00 C ATOM 15 NE ARG A 2 -6.304 -3.041 -3.695 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.409 -2.945 -5.044 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.329 -2.155 -5.592 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.582 -3.628 -5.832 1.00 0.00 N ATOM 0 H ARG A 2 -6.495 -0.193 0.934 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.101 -2.801 0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.604 -0.786 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.700 -2.278 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.684 -3.611 -1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.613 -2.185 -0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.222 -2.809 -2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.286 -1.331 -2.978 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.539 -3.598 -3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.960 -1.618 -4.997 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.403 -2.087 -6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.865 -4.227 -5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.665 -3.553 -6.846 1.00 0.00 H new ATOM 32 N CYS A 3 -3.111 -1.542 1.705 1.00 0.00 N ATOM 33 CA CYS A 3 -1.813 -0.995 2.003 1.00 0.00 C ATOM 34 C CYS A 3 -0.754 -1.890 1.431 1.00 0.00 C ATOM 35 O CYS A 3 -0.768 -3.108 1.649 1.00 0.00 O ATOM 36 CB CYS A 3 -1.604 -0.837 3.514 1.00 0.00 C ATOM 37 SG CYS A 3 -2.702 0.381 4.318 1.00 0.00 S ATOM 0 H CYS A 3 -3.363 -2.347 2.278 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.746 -0.005 1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.751 -1.807 3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.569 -0.547 3.695 1.00 0.00 H new ATOM 42 N TYR A 4 0.125 -1.328 0.671 1.00 0.00 N ATOM 43 CA TYR A 4 1.184 -2.086 0.087 1.00 0.00 C ATOM 44 C TYR A 4 2.418 -1.929 0.922 1.00 0.00 C ATOM 45 O TYR A 4 2.672 -0.857 1.454 1.00 0.00 O ATOM 46 CB TYR A 4 1.404 -1.669 -1.362 1.00 0.00 C ATOM 47 CG TYR A 4 0.220 -2.011 -2.243 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.887 -1.180 -2.324 1.00 0.00 C ATOM 49 CD2 TYR A 4 0.201 -3.181 -2.970 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.966 -1.514 -3.106 1.00 0.00 C ATOM 51 CE2 TYR A 4 -0.871 -3.513 -3.757 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.949 -2.679 -3.819 1.00 0.00 C ATOM 53 OH TYR A 4 -3.023 -3.015 -4.592 1.00 0.00 O ATOM 0 H TYR A 4 0.132 -0.335 0.437 1.00 0.00 H new ATOM 0 HA TYR A 4 0.921 -3.144 0.069 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.589 -0.596 -1.405 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.296 -2.162 -1.748 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.901 -0.257 -1.764 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.047 -3.850 -2.919 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.823 -0.859 -3.157 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.862 -4.431 -4.326 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.852 -3.872 -5.035 1.00 0.00 H new ATOM 63 N LYS A 5 3.180 -2.986 1.041 1.00 0.00 N ATOM 64 CA LYS A 5 4.354 -3.017 1.915 1.00 0.00 C ATOM 65 C LYS A 5 5.593 -2.559 1.145 1.00 0.00 C ATOM 66 O LYS A 5 6.728 -2.961 1.435 1.00 0.00 O ATOM 67 CB LYS A 5 4.537 -4.441 2.475 1.00 0.00 C ATOM 68 CG LYS A 5 3.285 -5.007 3.162 1.00 0.00 C ATOM 69 CD LYS A 5 2.817 -4.153 4.349 1.00 0.00 C ATOM 70 CE LYS A 5 3.755 -4.243 5.554 1.00 0.00 C ATOM 71 NZ LYS A 5 3.753 -5.588 6.172 1.00 0.00 N ATOM 0 H LYS A 5 3.014 -3.858 0.539 1.00 0.00 H new ATOM 0 HA LYS A 5 4.210 -2.333 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.825 -5.106 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.360 -4.437 3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.478 -5.080 2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.493 -6.019 3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.739 -3.113 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.818 -4.472 4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.768 -3.991 5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.458 -3.504 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.266 -5.555 7.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.773 -5.891 6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.219 -6.264 5.534 1.00 0.00 H new ATOM 85 N SER A 6 5.351 -1.685 0.214 1.00 0.00 N ATOM 86 CA SER A 6 6.339 -1.118 -0.644 1.00 0.00 C ATOM 87 C SER A 6 7.095 0.018 0.064 1.00 0.00 C ATOM 88 O SER A 6 6.925 0.244 1.272 1.00 0.00 O ATOM 89 CB SER A 6 5.600 -0.594 -1.873 1.00 0.00 C ATOM 90 OG SER A 6 4.431 0.147 -1.478 1.00 0.00 O ATOM 0 H SER A 6 4.412 -1.333 0.026 1.00 0.00 H new ATOM 0 HA SER A 6 7.084 -1.863 -0.924 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.262 0.044 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.311 -1.427 -2.514 1.00 0.00 H new ATOM 0 HG SER A 6 4.697 1.038 -1.169 1.00 0.00 H new ATOM 96 N LYS A 7 7.940 0.696 -0.660 1.00 0.00 N ATOM 97 CA LYS A 7 8.623 1.854 -0.160 1.00 0.00 C ATOM 98 C LYS A 7 8.321 3.025 -1.096 1.00 0.00 C ATOM 99 O LYS A 7 8.857 3.076 -2.216 1.00 0.00 O ATOM 100 CB LYS A 7 10.141 1.602 -0.069 1.00 0.00 C ATOM 101 CG LYS A 7 10.965 2.796 0.440 1.00 0.00 C ATOM 102 CD LYS A 7 10.637 3.181 1.890 1.00 0.00 C ATOM 103 CE LYS A 7 11.060 2.104 2.891 1.00 0.00 C ATOM 104 NZ LYS A 7 12.527 1.872 2.877 1.00 0.00 N ATOM 0 H LYS A 7 8.176 0.458 -1.623 1.00 0.00 H new ATOM 0 HA LYS A 7 8.275 2.083 0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.315 0.752 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.508 1.320 -1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.026 2.556 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.786 3.655 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.137 4.118 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.565 3.358 1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.750 2.400 3.893 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.544 1.172 2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.795 1.293 3.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.792 1.376 2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.023 2.785 2.921 1.00 0.00 H new ATOM 118 N PRO A 8 7.451 3.974 -0.697 1.00 0.00 N ATOM 119 CA PRO A 8 6.762 3.981 0.615 1.00 0.00 C ATOM 120 C PRO A 8 5.540 3.036 0.666 1.00 0.00 C ATOM 121 O PRO A 8 5.034 2.595 -0.386 1.00 0.00 O ATOM 122 CB PRO A 8 6.274 5.432 0.710 1.00 0.00 C ATOM 123 CG PRO A 8 5.996 5.809 -0.694 1.00 0.00 C ATOM 124 CD PRO A 8 7.057 5.138 -1.517 1.00 0.00 C ATOM 0 HA PRO A 8 7.417 3.645 1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.381 5.513 1.329 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.030 6.079 1.155 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.001 5.482 -0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.028 6.891 -0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.675 4.831 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.901 5.802 -1.701 1.00 0.00 H new ATOM 132 N PRO A 9 5.080 2.660 1.881 1.00 0.00 N ATOM 133 CA PRO A 9 3.868 1.881 2.047 1.00 0.00 C ATOM 134 C PRO A 9 2.659 2.749 1.746 1.00 0.00 C ATOM 135 O PRO A 9 2.333 3.685 2.501 1.00 0.00 O ATOM 136 CB PRO A 9 3.876 1.465 3.532 1.00 0.00 C ATOM 137 CG PRO A 9 5.244 1.788 4.018 1.00 0.00 C ATOM 138 CD PRO A 9 5.714 2.933 3.178 1.00 0.00 C ATOM 0 HA PRO A 9 3.822 1.020 1.380 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.118 2.008 4.097 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.658 0.403 3.645 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.231 2.057 5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.908 0.930 3.916 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.400 3.893 3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.801 2.960 3.100 1.00 0.00 H new ATOM 146 N ILE A 10 2.043 2.496 0.633 1.00 0.00 N ATOM 147 CA ILE A 10 0.922 3.280 0.198 1.00 0.00 C ATOM 148 C ILE A 10 -0.382 2.621 0.628 1.00 0.00 C ATOM 149 O ILE A 10 -0.525 1.396 0.542 1.00 0.00 O ATOM 150 CB ILE A 10 0.969 3.520 -1.346 1.00 0.00 C ATOM 151 CG1 ILE A 10 -0.187 4.419 -1.821 1.00 0.00 C ATOM 152 CG2 ILE A 10 1.006 2.202 -2.118 1.00 0.00 C ATOM 153 CD1 ILE A 10 -0.092 4.833 -3.278 1.00 0.00 C ATOM 0 H ILE A 10 2.301 1.741 -0.002 1.00 0.00 H new ATOM 0 HA ILE A 10 0.976 4.259 0.675 1.00 0.00 H new ATOM 0 HB ILE A 10 1.897 4.050 -1.559 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.129 3.894 -1.664 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.215 5.315 -1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.038 2.408 -3.188 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.892 1.637 -1.830 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.114 1.620 -1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.943 5.464 -3.533 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.832 5.388 -3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.097 3.945 -3.910 1.00 0.00 H new ATOM 165 N CYS A 11 -1.290 3.413 1.135 1.00 0.00 N ATOM 166 CA CYS A 11 -2.568 2.922 1.575 1.00 0.00 C ATOM 167 C CYS A 11 -3.701 3.535 0.786 1.00 0.00 C ATOM 168 O CYS A 11 -3.877 4.757 0.756 1.00 0.00 O ATOM 169 CB CYS A 11 -2.771 3.145 3.076 1.00 0.00 C ATOM 170 SG CYS A 11 -1.682 2.133 4.136 1.00 0.00 S ATOM 0 H CYS A 11 -1.163 4.418 1.254 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.575 1.848 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.603 4.198 3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.809 2.927 3.327 1.00 0.00 H new ATOM 175 N PHE A 12 -4.426 2.688 0.118 1.00 0.00 N ATOM 176 CA PHE A 12 -5.598 3.071 -0.619 1.00 0.00 C ATOM 177 C PHE A 12 -6.805 2.896 0.290 1.00 0.00 C ATOM 178 O PHE A 12 -6.915 1.848 0.950 1.00 0.00 O ATOM 179 CB PHE A 12 -5.750 2.224 -1.888 1.00 0.00 C ATOM 180 CG PHE A 12 -4.636 2.405 -2.883 1.00 0.00 C ATOM 181 CD1 PHE A 12 -3.478 1.651 -2.801 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.754 3.322 -3.910 1.00 0.00 C ATOM 183 CE1 PHE A 12 -2.464 1.815 -3.722 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.742 3.487 -4.832 1.00 0.00 C ATOM 185 CZ PHE A 12 -2.597 2.731 -4.738 1.00 0.00 C ATOM 0 H PHE A 12 -4.217 1.691 0.068 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.513 4.111 -0.934 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.804 1.172 -1.606 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.696 2.474 -2.368 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.367 0.927 -2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.651 3.918 -3.992 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.564 1.223 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.848 4.210 -5.628 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.804 2.857 -5.461 1.00 0.00 H new ATOM 195 N PRO A 13 -7.718 3.915 0.343 1.00 0.00 N ATOM 196 CA PRO A 13 -8.907 3.978 1.259 1.00 0.00 C ATOM 197 C PRO A 13 -9.758 2.693 1.358 1.00 0.00 C ATOM 198 O PRO A 13 -10.522 2.514 2.319 1.00 0.00 O ATOM 199 CB PRO A 13 -9.753 5.126 0.680 1.00 0.00 C ATOM 200 CG PRO A 13 -9.111 5.484 -0.624 1.00 0.00 C ATOM 201 CD PRO A 13 -7.667 5.122 -0.492 1.00 0.00 C ATOM 0 HA PRO A 13 -8.563 4.120 2.284 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.788 4.815 0.535 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.769 5.981 1.356 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.574 4.941 -1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.228 6.547 -0.837 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.207 4.926 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.090 5.918 -0.020 1.00 0.00 H new ATOM 209 N ASP A 14 -9.632 1.819 0.375 1.00 0.00 N ATOM 210 CA ASP A 14 -10.318 0.519 0.368 1.00 0.00 C ATOM 211 C ASP A 14 -9.794 -0.371 1.504 1.00 0.00 C ATOM 212 O ASP A 14 -10.487 -1.257 1.996 1.00 0.00 O ATOM 213 CB ASP A 14 -10.100 -0.187 -0.984 1.00 0.00 C ATOM 214 CG ASP A 14 -10.739 -1.571 -1.054 1.00 0.00 C ATOM 215 OD1 ASP A 14 -11.941 -1.669 -1.361 1.00 0.00 O ATOM 216 OD2 ASP A 14 -10.043 -2.579 -0.826 1.00 0.00 O ATOM 0 H ASP A 14 -9.052 1.982 -0.448 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.384 0.691 0.517 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.509 0.435 -1.780 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.030 -0.279 -1.169 1.00 0.00 H new TER 221 ASP A 14