USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 109:sc= 0.861 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.99 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.095 0.138 3.036 1.00 0.00 N ATOM 2 CA GLY A 1 -8.410 -0.694 4.006 1.00 0.00 C ATOM 3 C GLY A 1 -7.218 -1.428 3.446 1.00 0.00 C ATOM 4 O GLY A 1 -6.915 -2.543 3.876 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.902 0.610 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.083 -0.071 4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.115 -1.420 4.410 1.00 0.00 H new ATOM 8 N ARG A 2 -6.526 -0.823 2.512 1.00 0.00 N ATOM 9 CA ARG A 2 -5.385 -1.475 1.899 1.00 0.00 C ATOM 10 C ARG A 2 -4.159 -0.601 1.999 1.00 0.00 C ATOM 11 O ARG A 2 -4.239 0.594 1.770 1.00 0.00 O ATOM 12 CB ARG A 2 -5.657 -1.784 0.432 1.00 0.00 C ATOM 13 CG ARG A 2 -6.815 -2.729 0.181 1.00 0.00 C ATOM 14 CD ARG A 2 -7.113 -2.836 -1.302 1.00 0.00 C ATOM 15 NE ARG A 2 -5.978 -3.363 -2.078 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.801 -3.179 -3.393 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.645 -2.428 -4.077 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.776 -3.746 -4.011 1.00 0.00 N ATOM 0 H ARG A 2 -6.727 0.113 2.159 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.212 -2.409 2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.852 -0.848 -0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.756 -2.213 -0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.578 -3.715 0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.700 -2.375 0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.978 -3.483 -1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.383 -1.852 -1.685 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.275 -3.908 -1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.434 -1.987 -3.604 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.508 -2.289 -5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.120 -4.324 -3.486 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.643 -3.605 -5.012 1.00 0.00 H new ATOM 32 N ALA A 3 -3.059 -1.194 2.377 1.00 0.00 N ATOM 33 CA ALA A 3 -1.754 -0.551 2.437 1.00 0.00 C ATOM 34 C ALA A 3 -0.696 -1.580 2.207 1.00 0.00 C ATOM 35 O ALA A 3 -0.769 -2.671 2.760 1.00 0.00 O ATOM 36 CB ALA A 3 -1.530 0.178 3.780 1.00 0.00 C ATOM 0 H ALA A 3 -3.035 -2.173 2.664 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.704 0.210 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.544 0.643 3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.294 0.945 3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.594 -0.539 4.598 1.00 0.00 H new ATOM 41 N THR A 4 0.251 -1.273 1.375 1.00 0.00 N ATOM 42 CA THR A 4 1.306 -2.193 1.114 1.00 0.00 C ATOM 43 C THR A 4 2.461 -1.970 2.071 1.00 0.00 C ATOM 44 O THR A 4 2.927 -0.835 2.250 1.00 0.00 O ATOM 45 CB THR A 4 1.807 -2.075 -0.342 1.00 0.00 C ATOM 46 OG1 THR A 4 2.195 -0.719 -0.622 1.00 0.00 O ATOM 47 CG2 THR A 4 0.732 -2.506 -1.322 1.00 0.00 C ATOM 0 H THR A 4 0.312 -0.391 0.866 1.00 0.00 H new ATOM 0 HA THR A 4 0.908 -3.197 1.262 1.00 0.00 H new ATOM 0 HB THR A 4 2.669 -2.733 -0.457 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.170 -0.668 -0.704 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.110 -2.414 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.459 -3.543 -1.129 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.146 -1.871 -1.202 1.00 0.00 H new ATOM 55 N LYS A 5 2.920 -3.045 2.698 1.00 0.00 N ATOM 56 CA LYS A 5 4.095 -2.983 3.555 1.00 0.00 C ATOM 57 C LYS A 5 5.344 -2.927 2.678 1.00 0.00 C ATOM 58 O LYS A 5 6.454 -2.741 3.151 1.00 0.00 O ATOM 59 CB LYS A 5 4.173 -4.200 4.492 1.00 0.00 C ATOM 60 CG LYS A 5 4.314 -5.542 3.766 1.00 0.00 C ATOM 61 CD LYS A 5 4.553 -6.703 4.727 1.00 0.00 C ATOM 62 CE LYS A 5 5.845 -6.520 5.524 1.00 0.00 C ATOM 63 NZ LYS A 5 6.134 -7.676 6.396 1.00 0.00 N ATOM 0 H LYS A 5 2.496 -3.970 2.629 1.00 0.00 H new ATOM 0 HA LYS A 5 4.026 -2.090 4.176 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.021 -4.073 5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.276 -4.227 5.111 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.411 -5.734 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.141 -5.484 3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.711 -6.787 5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.601 -7.636 4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.676 -6.371 4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.769 -5.619 6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.019 -7.506 6.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.354 -7.804 7.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.233 -8.533 5.815 1.00 0.00 H new ATOM 77 N SER A 6 5.126 -3.129 1.405 1.00 0.00 N ATOM 78 CA SER A 6 6.129 -3.082 0.415 1.00 0.00 C ATOM 79 C SER A 6 6.165 -1.685 -0.192 1.00 0.00 C ATOM 80 O SER A 6 5.118 -1.009 -0.275 1.00 0.00 O ATOM 81 CB SER A 6 5.780 -4.123 -0.639 1.00 0.00 C ATOM 82 OG SER A 6 4.398 -4.015 -1.004 1.00 0.00 O ATOM 0 H SER A 6 4.200 -3.338 1.031 1.00 0.00 H new ATOM 0 HA SER A 6 7.113 -3.296 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.408 -3.984 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.985 -5.122 -0.255 1.00 0.00 H new ATOM 0 HG SER A 6 4.186 -4.688 -1.684 1.00 0.00 H new ATOM 88 N ILE A 7 7.335 -1.246 -0.589 1.00 0.00 N ATOM 89 CA ILE A 7 7.490 0.042 -1.216 1.00 0.00 C ATOM 90 C ILE A 7 7.372 -0.107 -2.736 1.00 0.00 C ATOM 91 O ILE A 7 7.852 -1.098 -3.304 1.00 0.00 O ATOM 92 CB ILE A 7 8.835 0.735 -0.842 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.045 -0.149 -1.204 1.00 0.00 C ATOM 94 CG2 ILE A 7 8.848 1.094 0.641 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.391 0.510 -0.979 1.00 0.00 C ATOM 0 H ILE A 7 8.204 -1.771 -0.486 1.00 0.00 H new ATOM 0 HA ILE A 7 6.692 0.685 -0.843 1.00 0.00 H new ATOM 0 HB ILE A 7 8.917 1.653 -1.425 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.000 -1.065 -0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.967 -0.440 -2.252 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.793 1.577 0.890 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.024 1.774 0.858 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.737 0.187 1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.186 -0.181 -1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.462 1.411 -1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.495 0.775 0.073 1.00 0.00 H new ATOM 107 N PRO A 8 6.733 0.846 -3.427 1.00 0.00 N ATOM 108 CA PRO A 8 6.152 2.047 -2.810 1.00 0.00 C ATOM 109 C PRO A 8 4.859 1.746 -2.032 1.00 0.00 C ATOM 110 O PRO A 8 4.072 0.874 -2.437 1.00 0.00 O ATOM 111 CB PRO A 8 5.850 2.942 -4.012 1.00 0.00 C ATOM 112 CG PRO A 8 5.605 1.992 -5.129 1.00 0.00 C ATOM 113 CD PRO A 8 6.516 0.825 -4.883 1.00 0.00 C ATOM 0 HA PRO A 8 6.824 2.494 -2.077 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.980 3.573 -3.829 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.685 3.607 -4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.562 1.676 -5.151 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.817 2.457 -6.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.061 -0.112 -5.206 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.454 0.929 -5.428 1.00 0.00 H new ATOM 121 N PRO A 9 4.648 2.419 -0.885 1.00 0.00 N ATOM 122 CA PRO A 9 3.445 2.246 -0.081 1.00 0.00 C ATOM 123 C PRO A 9 2.199 2.744 -0.819 1.00 0.00 C ATOM 124 O PRO A 9 2.001 3.958 -1.022 1.00 0.00 O ATOM 125 CB PRO A 9 3.707 3.093 1.174 1.00 0.00 C ATOM 126 CG PRO A 9 5.169 3.350 1.172 1.00 0.00 C ATOM 127 CD PRO A 9 5.571 3.384 -0.266 1.00 0.00 C ATOM 0 HA PRO A 9 3.253 1.198 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.143 4.025 1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.401 2.564 2.077 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.401 4.293 1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.705 2.568 1.710 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.461 4.381 -0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.612 3.092 -0.402 1.00 0.00 H new ATOM 135 N ARG A 10 1.409 1.822 -1.270 1.00 0.00 N ATOM 136 CA ARG A 10 0.197 2.123 -1.970 1.00 0.00 C ATOM 137 C ARG A 10 -0.944 1.878 -1.035 1.00 0.00 C ATOM 138 O ARG A 10 -1.139 0.751 -0.575 1.00 0.00 O ATOM 139 CB ARG A 10 0.061 1.233 -3.198 1.00 0.00 C ATOM 140 CG ARG A 10 1.237 1.331 -4.145 1.00 0.00 C ATOM 141 CD ARG A 10 1.079 0.403 -5.323 1.00 0.00 C ATOM 142 NE ARG A 10 0.886 -0.988 -4.908 1.00 0.00 N ATOM 143 CZ ARG A 10 1.562 -2.040 -5.378 1.00 0.00 C ATOM 144 NH1 ARG A 10 2.531 -1.880 -6.275 1.00 0.00 N ATOM 145 NH2 ARG A 10 1.252 -3.255 -4.950 1.00 0.00 N ATOM 0 H ARG A 10 1.589 0.824 -1.162 1.00 0.00 H new ATOM 0 HA ARG A 10 0.203 3.161 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.052 0.198 -2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.850 1.501 -3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.335 2.357 -4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.156 1.089 -3.611 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.228 0.723 -5.924 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.962 0.472 -5.959 1.00 0.00 H new ATOM 0 HE ARG A 10 0.175 -1.169 -4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.765 -0.946 -6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.040 -2.691 -6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.504 -3.380 -4.268 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.762 -4.065 -5.302 1.00 0.00 H new ATOM 159 N ALA A 11 -1.665 2.912 -0.706 1.00 0.00 N ATOM 160 CA ALA A 11 -2.746 2.767 0.212 1.00 0.00 C ATOM 161 C ALA A 11 -4.035 3.133 -0.435 1.00 0.00 C ATOM 162 O ALA A 11 -4.084 4.001 -1.319 1.00 0.00 O ATOM 163 CB ALA A 11 -2.553 3.569 1.509 1.00 0.00 C ATOM 0 H ALA A 11 -1.521 3.858 -1.060 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.767 1.715 0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.411 3.415 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.647 3.233 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.464 4.629 1.271 1.00 0.00 H new ATOM 168 N PHE A 12 -5.060 2.477 -0.014 1.00 0.00 N ATOM 169 CA PHE A 12 -6.371 2.670 -0.526 1.00 0.00 C ATOM 170 C PHE A 12 -7.320 2.806 0.660 1.00 0.00 C ATOM 171 O PHE A 12 -7.227 2.025 1.630 1.00 0.00 O ATOM 172 CB PHE A 12 -6.772 1.493 -1.434 1.00 0.00 C ATOM 173 CG PHE A 12 -5.837 1.263 -2.605 1.00 0.00 C ATOM 174 CD1 PHE A 12 -6.004 1.956 -3.785 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.788 0.356 -2.514 1.00 0.00 C ATOM 176 CE1 PHE A 12 -5.152 1.755 -4.854 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.935 0.152 -3.575 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.115 0.851 -4.748 1.00 0.00 C ATOM 0 H PHE A 12 -5.007 1.770 0.719 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.416 3.572 -1.136 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.814 0.584 -0.834 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.777 1.670 -1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.813 2.666 -3.875 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.640 -0.197 -1.598 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.298 2.305 -5.772 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.124 -0.556 -3.488 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.447 0.692 -5.582 1.00 0.00 H new ATOM 188 N PRO A 13 -8.263 3.770 0.591 1.00 0.00 N ATOM 189 CA PRO A 13 -9.161 4.138 1.715 1.00 0.00 C ATOM 190 C PRO A 13 -10.141 3.038 2.135 1.00 0.00 C ATOM 191 O PRO A 13 -10.886 3.200 3.108 1.00 0.00 O ATOM 192 CB PRO A 13 -9.931 5.344 1.166 1.00 0.00 C ATOM 193 CG PRO A 13 -9.889 5.164 -0.310 1.00 0.00 C ATOM 194 CD PRO A 13 -8.541 4.590 -0.603 1.00 0.00 C ATOM 0 HA PRO A 13 -8.583 4.330 2.619 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.956 5.363 1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.466 6.283 1.466 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.682 4.496 -0.647 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.032 6.114 -0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.547 3.989 -1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.792 5.369 -0.741 1.00 0.00 H new ATOM 202 N ASP A 14 -10.148 1.945 1.417 1.00 0.00 N ATOM 203 CA ASP A 14 -11.018 0.823 1.727 1.00 0.00 C ATOM 204 C ASP A 14 -10.330 -0.154 2.676 1.00 0.00 C ATOM 205 O ASP A 14 -10.919 -1.159 3.087 1.00 0.00 O ATOM 206 CB ASP A 14 -11.490 0.106 0.452 1.00 0.00 C ATOM 207 CG ASP A 14 -10.363 -0.483 -0.355 1.00 0.00 C ATOM 208 OD1 ASP A 14 -10.192 -1.709 -0.358 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.635 0.279 -1.009 1.00 0.00 O ATOM 0 H ASP A 14 -9.554 1.800 0.600 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.901 1.221 2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.184 -0.688 0.727 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.042 0.811 -0.169 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.027 2.476 3.165 1.00 0.00 N HETATM 216 C WMH A 101 -1.966 1.637 3.771 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.247 3.339 2.192 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.069 3.930 1.886 1.00 0.00 C HETATM 219 N1 WMH A 101 0.864 3.425 2.679 1.00 0.00 N HETATM 220 N2 WMH A 101 0.336 2.550 3.463 1.00 0.00 N