USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 hydrogens (5 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.535 -4.136 -1.432 1.00 0.00 C HETATM 2 O ACE A 0 -8.651 -4.594 -2.152 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.988 -4.475 -1.679 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.401 -4.970 -0.800 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.547 -3.560 -1.876 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.065 -5.140 -2.539 1.00 0.00 H new ATOM 7 N ARG A 1 -9.317 -3.317 -0.398 1.00 0.00 N ATOM 8 CA ARG A 1 -7.972 -2.749 -0.055 1.00 0.00 C ATOM 9 C ARG A 1 -7.253 -2.034 -1.264 1.00 0.00 C ATOM 10 O ARG A 1 -6.143 -2.439 -1.622 1.00 0.00 O ATOM 11 CB ARG A 1 -7.066 -3.758 0.718 1.00 0.00 C ATOM 12 CG ARG A 1 -7.666 -4.462 1.960 1.00 0.00 C ATOM 13 CD ARG A 1 -8.575 -5.668 1.605 1.00 0.00 C ATOM 14 NE ARG A 1 -8.472 -6.787 2.579 1.00 0.00 N ATOM 15 CZ ARG A 1 -8.974 -6.793 3.812 1.00 0.00 C ATOM 16 NH1 ARG A 1 -8.741 -7.830 4.559 1.00 0.00 N ATOM 17 NH2 ARG A 1 -9.677 -5.809 4.313 1.00 0.00 N ATOM 0 H ARG A 1 -10.057 -3.018 0.237 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.169 -1.942 0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.749 -4.529 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.168 -3.227 1.035 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.854 -4.805 2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.243 -3.738 2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.611 -5.332 1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.311 -6.034 0.613 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.973 -7.623 2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.188 -8.607 4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.111 -7.868 5.509 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.866 -4.979 3.751 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.036 -5.872 5.266 1.00 0.00 H new ATOM 31 N PRO A 2 -7.829 -0.984 -1.928 1.00 0.00 N ATOM 32 CA PRO A 2 -7.159 -0.302 -3.076 1.00 0.00 C ATOM 33 C PRO A 2 -5.875 0.525 -2.716 1.00 0.00 C ATOM 34 O PRO A 2 -4.936 0.614 -3.509 1.00 0.00 O ATOM 35 CB PRO A 2 -8.331 0.527 -3.636 1.00 0.00 C ATOM 36 CG PRO A 2 -9.165 0.911 -2.411 1.00 0.00 C ATOM 37 CD PRO A 2 -9.081 -0.318 -1.503 1.00 0.00 C ATOM 0 HA PRO A 2 -6.716 -0.991 -3.795 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.973 1.412 -4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.919 -0.052 -4.348 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.766 1.798 -1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.196 1.135 -2.685 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.047 -0.037 -0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.945 -0.970 -1.631 1.00 0.00 H new ATOM 45 N LEU A 3 -5.822 1.049 -1.481 1.00 0.00 N ATOM 46 CA LEU A 3 -4.612 1.652 -0.865 1.00 0.00 C ATOM 47 C LEU A 3 -3.579 0.614 -0.282 1.00 0.00 C ATOM 48 O LEU A 3 -2.896 0.895 0.709 1.00 0.00 O ATOM 49 CB LEU A 3 -5.128 2.650 0.220 1.00 0.00 C ATOM 50 CG LEU A 3 -6.118 3.767 -0.248 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.539 3.512 0.287 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.668 5.178 0.155 1.00 0.00 C ATOM 0 H LEU A 3 -6.633 1.069 -0.863 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.031 2.157 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.617 2.073 1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.262 3.134 0.673 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.122 3.720 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.204 4.305 -0.055 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.900 2.552 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.521 3.499 1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.397 5.907 -0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.591 5.239 1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.696 5.391 -0.290 1.00 0.00 H new ATOM 64 N ASP A 4 -3.367 -0.532 -0.963 1.00 0.00 N ATOM 65 CA ASP A 4 -2.183 -1.417 -0.740 1.00 0.00 C ATOM 66 C ASP A 4 -0.799 -0.834 -1.234 1.00 0.00 C ATOM 67 O ASP A 4 0.262 -1.370 -0.914 1.00 0.00 O ATOM 68 CB ASP A 4 -2.527 -2.791 -1.385 1.00 0.00 C ATOM 69 CG ASP A 4 -1.896 -3.989 -0.674 1.00 0.00 C ATOM 70 OD1 ASP A 4 -2.306 -4.295 0.469 1.00 0.00 O ATOM 71 OD2 ASP A 4 -0.995 -4.633 -1.251 1.00 0.00 O ATOM 0 H ASP A 4 -4.003 -0.877 -1.682 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.015 -1.512 0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.610 -2.916 -1.393 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.199 -2.785 -2.424 1.00 0.00 H new ATOM 76 N THR A 5 -0.822 0.281 -1.991 1.00 0.00 N ATOM 77 CA THR A 5 0.375 0.972 -2.560 1.00 0.00 C ATOM 78 C THR A 5 0.633 2.432 -2.001 1.00 0.00 C ATOM 79 O THR A 5 1.580 3.106 -2.413 1.00 0.00 O ATOM 80 CB THR A 5 0.398 0.859 -4.134 1.00 0.00 C ATOM 81 OG1 THR A 5 0.002 2.081 -4.751 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.458 -0.234 -4.820 1.00 0.00 C ATOM 0 H THR A 5 -1.695 0.747 -2.236 1.00 0.00 H new ATOM 0 HA THR A 5 1.246 0.430 -2.191 1.00 0.00 H new ATOM 0 HB THR A 5 1.442 0.583 -4.284 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.028 1.979 -5.725 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.328 -0.173 -5.900 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.141 -1.217 -4.471 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.509 -0.082 -4.572 1.00 0.00 H new ATOM 90 N VAL A 6 -0.189 2.898 -1.045 1.00 0.00 N ATOM 91 CA VAL A 6 -0.066 4.220 -0.357 1.00 0.00 C ATOM 92 C VAL A 6 0.693 4.074 1.001 1.00 0.00 C ATOM 93 O VAL A 6 1.703 4.744 1.228 1.00 0.00 O ATOM 94 CB VAL A 6 -1.511 4.854 -0.279 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.810 5.748 0.951 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.843 5.640 -1.567 1.00 0.00 C ATOM 0 H VAL A 6 -0.986 2.357 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 6 0.556 4.921 -0.914 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.156 3.983 -0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.832 6.123 0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.693 5.163 1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.116 6.588 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.843 6.066 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.117 6.442 -1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.803 4.968 -2.424 1.00 0.00 H new ATOM 106 N GLN A 7 0.188 3.219 1.905 1.00 0.00 N ATOM 107 CA GLN A 7 0.863 2.898 3.192 1.00 0.00 C ATOM 108 C GLN A 7 2.155 2.030 3.094 1.00 0.00 C ATOM 109 O GLN A 7 3.056 2.175 3.924 1.00 0.00 O ATOM 110 CB GLN A 7 -0.220 2.266 4.124 1.00 0.00 C ATOM 111 CG GLN A 7 -0.765 3.245 5.192 1.00 0.00 C ATOM 112 CD GLN A 7 0.192 3.437 6.376 1.00 0.00 C ATOM 113 OE1 GLN A 7 0.407 2.541 7.183 1.00 0.00 O ATOM 114 NE2 GLN A 7 0.817 4.582 6.512 1.00 0.00 N ATOM 0 H GLN A 7 -0.696 2.728 1.774 1.00 0.00 H new ATOM 0 HA GLN A 7 1.259 3.826 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.049 1.909 3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.206 1.396 4.624 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.956 4.212 4.726 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.721 2.875 5.562 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.648 5.337 5.848 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.472 4.717 7.282 1.00 0.00 H new ATOM 123 N ARG A 8 2.229 1.115 2.114 1.00 0.00 N ATOM 124 CA ARG A 8 3.358 0.171 1.956 1.00 0.00 C ATOM 125 C ARG A 8 3.389 -0.357 0.479 1.00 0.00 C ATOM 126 O ARG A 8 2.927 -1.478 0.241 1.00 0.00 O ATOM 127 CB ARG A 8 3.282 -0.934 3.050 1.00 0.00 C ATOM 128 CG ARG A 8 1.993 -1.807 3.087 1.00 0.00 C ATOM 129 CD ARG A 8 2.313 -3.284 2.843 1.00 0.00 C ATOM 130 NE ARG A 8 1.100 -4.121 3.017 1.00 0.00 N ATOM 131 CZ ARG A 8 1.114 -5.439 3.203 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.018 -6.048 3.389 1.00 0.00 N ATOM 133 NH2 ARG A 8 2.215 -6.153 3.209 1.00 0.00 N ATOM 0 H ARG A 8 1.506 1.005 1.403 1.00 0.00 H new ATOM 0 HA ARG A 8 4.316 0.665 2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.137 -1.598 2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.395 -0.455 4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.503 -1.694 4.054 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.291 -1.455 2.331 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.708 -3.414 1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.089 -3.612 3.535 1.00 0.00 H new ATOM 0 HE ARG A 8 0.193 -3.654 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.889 -5.517 3.390 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.036 -7.057 3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.118 -5.700 3.066 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.168 -7.161 3.356 1.00 0.00 H new ATOM 147 N PRO A 9 3.924 0.360 -0.555 1.00 0.00 N ATOM 148 CA PRO A 9 4.021 -0.194 -1.934 1.00 0.00 C ATOM 149 C PRO A 9 5.029 -1.368 -2.087 1.00 0.00 C ATOM 150 O PRO A 9 5.735 -1.766 -1.150 1.00 0.00 O ATOM 151 CB PRO A 9 4.383 1.081 -2.730 1.00 0.00 C ATOM 152 CG PRO A 9 5.200 1.930 -1.755 1.00 0.00 C ATOM 153 CD PRO A 9 4.498 1.716 -0.415 1.00 0.00 C ATOM 0 HA PRO A 9 3.112 -0.685 -2.282 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.959 0.840 -3.623 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.488 1.609 -3.061 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.241 1.608 -1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.202 2.981 -2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.196 1.775 0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.726 2.465 -0.239 1.00 0.00 H new ATOM 161 N LYS A 10 5.163 -1.874 -3.322 1.00 0.00 N ATOM 162 CA LYS A 10 6.279 -2.800 -3.676 1.00 0.00 C ATOM 163 C LYS A 10 7.708 -2.146 -3.838 1.00 0.00 C ATOM 164 O LYS A 10 8.529 -2.597 -4.640 1.00 0.00 O ATOM 165 CB LYS A 10 5.813 -3.648 -4.901 1.00 0.00 C ATOM 166 CG LYS A 10 5.577 -5.137 -4.567 1.00 0.00 C ATOM 167 CD LYS A 10 5.782 -6.072 -5.781 1.00 0.00 C ATOM 168 CE LYS A 10 4.892 -7.328 -5.799 1.00 0.00 C ATOM 169 NZ LYS A 10 5.129 -8.192 -4.608 1.00 0.00 N ATOM 0 H LYS A 10 4.527 -1.668 -4.093 1.00 0.00 H new ATOM 0 HA LYS A 10 6.466 -3.447 -2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.891 -3.222 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.562 -3.575 -5.689 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.255 -5.436 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.563 -5.262 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.598 -5.503 -6.692 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.826 -6.385 -5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.844 -7.030 -5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.087 -7.899 -6.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.511 -9.027 -4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.123 -8.497 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.918 -7.655 -3.742 1.00 0.00 H new ATOM 183 N GLY A 11 8.023 -1.142 -3.003 1.00 0.00 N ATOM 184 CA GLY A 11 9.403 -0.621 -2.798 1.00 0.00 C ATOM 185 C GLY A 11 9.891 -0.497 -1.328 1.00 0.00 C ATOM 186 O GLY A 11 10.832 0.256 -1.075 1.00 0.00 O ATOM 0 H GLY A 11 7.324 -0.657 -2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.095 -1.272 -3.333 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.468 0.363 -3.262 1.00 0.00 H new ATOM 190 N TYR A 12 9.277 -1.224 -0.376 1.00 0.00 N ATOM 191 CA TYR A 12 9.640 -1.203 1.068 1.00 0.00 C ATOM 192 C TYR A 12 9.888 -2.665 1.558 1.00 0.00 C ATOM 193 O TYR A 12 11.022 -3.092 1.752 1.00 0.00 O ATOM 194 CB TYR A 12 8.547 -0.415 1.868 1.00 0.00 C ATOM 195 CG TYR A 12 8.965 0.992 2.328 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.060 2.042 1.411 1.00 0.00 C ATOM 197 CD2 TYR A 12 9.260 1.225 3.677 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.465 3.309 1.834 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.663 2.493 4.097 1.00 0.00 C ATOM 200 CZ TYR A 12 9.772 3.527 3.174 1.00 0.00 C ATOM 201 OH TYR A 12 10.215 4.761 3.574 1.00 0.00 O ATOM 0 H TYR A 12 8.502 -1.854 -0.583 1.00 0.00 H new ATOM 0 HA TYR A 12 10.574 -0.669 1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.656 -0.328 1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.268 -0.999 2.745 1.00 0.00 H new ATOM 0 HD1 TYR A 12 8.819 1.873 0.372 1.00 0.00 H new ATOM 0 HD2 TYR A 12 9.175 0.422 4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 12 9.540 4.119 1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 12 9.890 2.671 5.138 1.00 0.00 H new ATOM 0 HH TYR A 12 10.385 4.751 4.539 1.00 0.00 H new HETATM 211 N NH2 A 13 8.884 -3.500 1.776 1.00 0.00 N TER 214 NH2 A 13