USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 155:sc= -0.144 (180deg=-0.713) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.421 0.870 -0.444 1.00 0.00 N ATOM 2 CA GLY A 1 0.791 -0.315 -0.997 1.00 0.00 C ATOM 3 C GLY A 1 1.665 -1.547 -0.874 1.00 0.00 C ATOM 4 O GLY A 1 2.197 -1.835 0.198 1.00 0.00 O ATOM 0 H1 GLY A 1 0.784 1.685 -0.552 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.620 0.718 0.565 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.311 1.057 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.155 -0.492 -0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.558 -0.142 -2.048 1.00 0.00 H new ATOM 8 N PHE A 2 1.813 -2.278 -1.974 1.00 0.00 N ATOM 9 CA PHE A 2 2.627 -3.488 -1.984 1.00 0.00 C ATOM 10 C PHE A 2 2.683 -4.094 -3.383 1.00 0.00 C ATOM 11 O PHE A 2 3.727 -4.579 -3.819 1.00 0.00 O ATOM 12 CB PHE A 2 2.068 -4.512 -0.994 1.00 0.00 C ATOM 13 CG PHE A 2 3.129 -5.322 -0.305 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.099 -4.703 0.467 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.157 -6.701 -0.430 1.00 0.00 C ATOM 16 CE1 PHE A 2 5.077 -5.444 1.102 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.132 -7.448 0.204 1.00 0.00 C ATOM 18 CZ PHE A 2 5.094 -6.819 0.970 1.00 0.00 C ATOM 0 H PHE A 2 1.380 -2.054 -2.870 1.00 0.00 H new ATOM 0 HA PHE A 2 3.639 -3.218 -1.684 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.474 -3.992 -0.242 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.394 -5.186 -1.523 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.090 -3.628 0.574 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.409 -7.198 -1.029 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.827 -4.949 1.701 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.142 -8.523 0.100 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.858 -7.401 1.465 1.00 0.00 H new ATOM 28 N ILE A 3 1.552 -4.063 -4.080 1.00 0.00 N ATOM 29 CA ILE A 3 1.472 -4.609 -5.430 1.00 0.00 C ATOM 30 C ILE A 3 2.558 -4.021 -6.325 1.00 0.00 C ATOM 31 O ILE A 3 3.202 -4.739 -7.091 1.00 0.00 O ATOM 32 CB ILE A 3 0.096 -4.338 -6.066 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.009 -5.008 -5.246 1.00 0.00 C ATOM 34 CG2 ILE A 3 0.071 -4.834 -7.504 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.268 -4.177 -5.136 1.00 0.00 C ATOM 0 H ILE A 3 0.679 -3.666 -3.733 1.00 0.00 H new ATOM 0 HA ILE A 3 1.618 -5.686 -5.345 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.082 -3.263 -6.070 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.255 -5.968 -5.700 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.632 -5.216 -4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.908 -4.636 -7.940 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.837 -4.316 -8.081 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.266 -5.906 -7.522 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.007 -4.714 -4.542 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.036 -3.227 -4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.669 -3.991 -6.132 1.00 0.00 H new ATOM 47 N VAL A 4 2.757 -2.711 -6.223 1.00 0.00 N ATOM 48 CA VAL A 4 3.767 -2.026 -7.022 1.00 0.00 C ATOM 49 C VAL A 4 5.128 -2.697 -6.878 1.00 0.00 C ATOM 50 O VAL A 4 5.852 -2.874 -7.858 1.00 0.00 O ATOM 51 CB VAL A 4 3.891 -0.545 -6.619 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.970 0.143 -7.441 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.555 0.164 -6.777 1.00 0.00 C ATOM 0 H VAL A 4 2.232 -2.102 -5.595 1.00 0.00 H new ATOM 0 HA VAL A 4 3.444 -2.086 -8.061 1.00 0.00 H new ATOM 0 HB VAL A 4 4.180 -0.495 -5.569 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.043 1.189 -7.143 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.927 -0.351 -7.272 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.714 0.085 -8.499 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.661 1.210 -6.488 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.233 0.106 -7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.811 -0.315 -6.140 1.00 0.00 H new ATOM 63 N LYS A 5 5.472 -3.069 -5.650 1.00 0.00 N ATOM 64 CA LYS A 5 6.746 -3.722 -5.376 1.00 0.00 C ATOM 65 C LYS A 5 6.781 -5.122 -5.980 1.00 0.00 C ATOM 66 O LYS A 5 7.674 -5.448 -6.763 1.00 0.00 O ATOM 67 CB LYS A 5 6.989 -3.801 -3.867 1.00 0.00 C ATOM 68 CG LYS A 5 7.944 -2.740 -3.348 1.00 0.00 C ATOM 69 CD LYS A 5 7.238 -1.753 -2.434 1.00 0.00 C ATOM 70 CE LYS A 5 7.655 -0.321 -2.731 1.00 0.00 C ATOM 71 NZ LYS A 5 7.894 0.458 -1.484 1.00 0.00 N ATOM 0 H LYS A 5 4.885 -2.929 -4.828 1.00 0.00 H new ATOM 0 HA LYS A 5 7.536 -3.127 -5.835 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.035 -3.704 -3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.386 -4.786 -3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.761 -3.218 -2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.387 -2.206 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.159 -1.851 -2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.465 -1.991 -1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.562 -0.325 -3.336 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.880 0.168 -3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.176 1.428 -1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.022 0.484 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.651 0.006 -0.932 1.00 0.00 H new ATOM 85 N ARG A 6 5.804 -5.945 -5.614 1.00 0.00 N ATOM 86 CA ARG A 6 5.723 -7.309 -6.120 1.00 0.00 C ATOM 87 C ARG A 6 5.795 -7.328 -7.644 1.00 0.00 C ATOM 88 O ARG A 6 6.622 -8.029 -8.229 1.00 0.00 O ATOM 89 CB ARG A 6 4.427 -7.974 -5.652 1.00 0.00 C ATOM 90 CG ARG A 6 4.304 -8.070 -4.140 1.00 0.00 C ATOM 91 CD ARG A 6 3.534 -9.313 -3.722 1.00 0.00 C ATOM 92 NE ARG A 6 4.206 -10.038 -2.647 1.00 0.00 N ATOM 93 CZ ARG A 6 3.795 -11.213 -2.184 1.00 0.00 C ATOM 94 NH1 ARG A 6 2.719 -11.793 -2.699 1.00 0.00 N ATOM 95 NH2 ARG A 6 4.460 -11.811 -1.203 1.00 0.00 N ATOM 0 H ARG A 6 5.057 -5.690 -4.968 1.00 0.00 H new ATOM 0 HA ARG A 6 6.572 -7.867 -5.726 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.579 -7.412 -6.042 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.368 -8.976 -6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.298 -8.089 -3.693 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.800 -7.182 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.534 -9.027 -3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.413 -9.971 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 6 5.037 -9.619 -2.229 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.205 -11.337 -3.453 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.406 -12.695 -2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.288 -11.368 -0.804 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.143 -12.713 -0.848 1.00 0.00 H new ATOM 109 N PHE A 7 4.923 -6.554 -8.283 1.00 0.00 N ATOM 110 CA PHE A 7 4.887 -6.483 -9.739 1.00 0.00 C ATOM 111 C PHE A 7 6.273 -6.187 -10.304 1.00 0.00 C ATOM 112 O PHE A 7 6.788 -6.930 -11.140 1.00 0.00 O ATOM 113 CB PHE A 7 3.898 -5.408 -10.193 1.00 0.00 C ATOM 114 CG PHE A 7 3.255 -5.706 -11.518 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.415 -6.798 -11.665 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.492 -4.895 -12.616 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.822 -7.075 -12.882 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.901 -5.167 -13.835 1.00 0.00 C ATOM 119 CZ PHE A 7 2.066 -6.259 -13.969 1.00 0.00 C ATOM 0 H PHE A 7 4.232 -5.967 -7.815 1.00 0.00 H new ATOM 0 HA PHE A 7 4.560 -7.451 -10.117 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.120 -5.299 -9.437 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.417 -4.452 -10.257 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.221 -7.440 -10.819 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.146 -4.041 -12.518 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.168 -7.929 -12.983 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.092 -4.526 -14.683 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.605 -6.474 -14.922 1.00 0.00 H new ATOM 129 N LYS A 8 6.873 -5.095 -9.841 1.00 0.00 N ATOM 130 CA LYS A 8 8.199 -4.698 -10.298 1.00 0.00 C ATOM 131 C LYS A 8 9.182 -5.860 -10.190 1.00 0.00 C ATOM 132 O LYS A 8 10.101 -5.985 -11.000 1.00 0.00 O ATOM 133 CB LYS A 8 8.708 -3.509 -9.480 1.00 0.00 C ATOM 134 CG LYS A 8 8.179 -2.169 -9.961 1.00 0.00 C ATOM 135 CD LYS A 8 8.544 -1.049 -9.002 1.00 0.00 C ATOM 136 CE LYS A 8 9.951 -0.532 -9.259 1.00 0.00 C ATOM 137 NZ LYS A 8 10.087 0.054 -10.622 1.00 0.00 N ATOM 0 H LYS A 8 6.461 -4.469 -9.149 1.00 0.00 H new ATOM 0 HA LYS A 8 8.122 -4.405 -11.345 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.425 -3.649 -8.437 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.797 -3.494 -9.515 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.585 -1.950 -10.949 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.095 -2.221 -10.066 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.830 -0.232 -9.107 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.469 -1.408 -7.976 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.203 0.222 -8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.665 -1.348 -9.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.863 0.747 -10.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.294 -0.702 -11.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.199 0.527 -10.887 1.00 0.00 H new ATOM 151 N ILE A 9 8.981 -6.708 -9.187 1.00 0.00 N ATOM 152 CA ILE A 9 9.848 -7.861 -8.977 1.00 0.00 C ATOM 153 C ILE A 9 9.446 -9.023 -9.878 1.00 0.00 C ATOM 154 O ILE A 9 10.288 -9.821 -10.293 1.00 0.00 O ATOM 155 CB ILE A 9 9.816 -8.329 -7.510 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.391 -7.247 -6.593 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.588 -9.630 -7.352 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.966 -7.390 -5.149 1.00 0.00 C ATOM 0 H ILE A 9 8.226 -6.618 -8.507 1.00 0.00 H new ATOM 0 HA ILE A 9 10.860 -7.544 -9.227 1.00 0.00 H new ATOM 0 HB ILE A 9 8.779 -8.507 -7.224 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.479 -7.277 -6.648 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.080 -6.269 -6.960 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.556 -9.948 -6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.138 -10.399 -7.980 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.624 -9.477 -7.653 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.411 -6.590 -4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.880 -7.330 -5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.301 -8.354 -4.765 1.00 0.00 H new ATOM 170 N LEU A 10 8.155 -9.112 -10.180 1.00 0.00 N ATOM 171 CA LEU A 10 7.641 -10.175 -11.035 1.00 0.00 C ATOM 172 C LEU A 10 8.022 -9.935 -12.492 1.00 0.00 C ATOM 173 O LEU A 10 8.364 -10.869 -13.218 1.00 0.00 O ATOM 174 CB LEU A 10 6.120 -10.272 -10.903 1.00 0.00 C ATOM 175 CG LEU A 10 5.335 -10.338 -12.214 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.565 -11.672 -12.907 1.00 0.00 C ATOM 177 CD2 LEU A 10 3.852 -10.116 -11.959 1.00 0.00 C ATOM 0 H LEU A 10 7.445 -8.460 -9.845 1.00 0.00 H new ATOM 0 HA LEU A 10 8.088 -11.115 -10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.882 -11.159 -10.315 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.769 -9.410 -10.336 1.00 0.00 H new ATOM 0 HG LEU A 10 5.693 -9.545 -12.870 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.999 -11.701 -13.838 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.626 -11.791 -13.124 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.235 -12.482 -12.256 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.309 -10.166 -12.903 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.479 -10.887 -11.284 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.703 -9.135 -11.507 1.00 0.00 H new ATOM 189 N VAL A 11 7.963 -8.676 -12.914 1.00 0.00 N ATOM 190 CA VAL A 11 8.305 -8.312 -14.284 1.00 0.00 C ATOM 191 C VAL A 11 9.748 -8.682 -14.607 1.00 0.00 C ATOM 192 O VAL A 11 10.325 -8.188 -15.576 1.00 0.00 O ATOM 193 CB VAL A 11 8.106 -6.804 -14.530 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.683 -6.391 -14.189 1.00 0.00 C ATOM 195 CG2 VAL A 11 9.113 -5.996 -13.726 1.00 0.00 C ATOM 0 H VAL A 11 7.682 -7.891 -12.327 1.00 0.00 H new ATOM 0 HA VAL A 11 7.635 -8.871 -14.937 1.00 0.00 H new ATOM 0 HB VAL A 11 8.274 -6.600 -15.588 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.561 -5.323 -14.369 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.983 -6.946 -14.814 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.483 -6.607 -13.140 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.958 -4.933 -13.912 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.980 -6.202 -12.664 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.124 -6.273 -14.025 1.00 0.00 H new TER 205 VAL A 11