USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 ILE N :NH3+ 171:sc= -0.804 (180deg=-1.02) USER MOD Single : A 5 GLN : amide:sc= -0.0918 K(o=-0.092,f=-1.3) USER MOD Single : A 9 HIS : no HD1:sc= -1.21! C(o=-1.2!,f=-7.8!) USER MOD Single : A 10 HIS : no HD1:sc= -0.262 K(o=-0.26,f=-2.5) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.354 4.697 -0.932 1.00 0.00 N ATOM 2 CA ILE A 1 -5.296 5.750 -0.909 1.00 0.00 C ATOM 3 C ILE A 1 -4.015 5.199 -0.283 1.00 0.00 C ATOM 4 O ILE A 1 -2.961 5.796 -0.371 1.00 0.00 O ATOM 5 CB ILE A 1 -5.865 6.867 -0.035 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.956 8.095 -0.124 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.929 6.390 1.418 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.739 8.471 -1.591 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.260 5.121 -1.216 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.091 3.955 -1.612 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.449 4.280 0.016 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.044 6.097 -1.911 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.866 7.127 -0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.404 8.931 0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.999 7.886 0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.335 7.185 2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.571 5.512 1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.927 6.133 1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.091 9.346 -1.650 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.272 7.637 -2.115 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.699 8.698 -2.054 1.00 0.00 H new ATOM 22 N CYS A 2 -4.101 4.072 0.366 1.00 0.00 N ATOM 23 CA CYS A 2 -2.877 3.503 1.012 1.00 0.00 C ATOM 24 C CYS A 2 -1.872 3.050 -0.049 1.00 0.00 C ATOM 25 O CYS A 2 -2.095 2.106 -0.779 1.00 0.00 O ATOM 26 CB CYS A 2 -3.329 2.307 1.874 1.00 0.00 C ATOM 27 SG CYS A 2 -4.639 1.354 1.049 1.00 0.00 S ATOM 0 H CYS A 2 -4.953 3.523 0.479 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.383 4.255 1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.476 1.658 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.690 2.667 2.838 1.00 0.00 H new ATOM 32 N VAL A 3 -0.758 3.725 -0.128 1.00 0.00 N ATOM 33 CA VAL A 3 0.283 3.352 -1.126 1.00 0.00 C ATOM 34 C VAL A 3 1.579 2.998 -0.412 1.00 0.00 C ATOM 35 O VAL A 3 2.627 2.855 -1.011 1.00 0.00 O ATOM 36 CB VAL A 3 0.469 4.601 -1.977 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.730 4.464 -2.833 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.748 4.788 -2.882 1.00 0.00 C ATOM 0 H VAL A 3 -0.523 4.524 0.460 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.001 2.487 -1.725 1.00 0.00 H new ATOM 0 HB VAL A 3 0.573 5.468 -1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.857 5.361 -3.439 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.598 4.338 -2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.635 3.596 -3.485 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.615 5.682 -3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.855 3.919 -3.531 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.643 4.896 -2.270 1.00 0.00 H new ATOM 48 N VAL A 4 1.499 2.863 0.870 1.00 0.00 N ATOM 49 CA VAL A 4 2.704 2.521 1.679 1.00 0.00 C ATOM 50 C VAL A 4 3.346 1.234 1.163 1.00 0.00 C ATOM 51 O VAL A 4 2.804 0.542 0.324 1.00 0.00 O ATOM 52 CB VAL A 4 2.192 2.337 3.113 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.858 1.584 3.105 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.211 1.542 3.935 1.00 0.00 C ATOM 0 H VAL A 4 0.640 2.975 1.408 1.00 0.00 H new ATOM 0 HA VAL A 4 3.468 3.297 1.621 1.00 0.00 H new ATOM 0 HB VAL A 4 2.050 3.321 3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.504 1.459 4.128 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.123 2.152 2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.996 0.605 2.647 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.839 1.416 4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.361 0.563 3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.158 2.080 3.959 1.00 0.00 H new ATOM 64 N GLN A 5 4.507 0.919 1.661 1.00 0.00 N ATOM 65 CA GLN A 5 5.207 -0.314 1.213 1.00 0.00 C ATOM 66 C GLN A 5 5.093 -0.469 -0.297 1.00 0.00 C ATOM 67 O GLN A 5 4.142 -1.021 -0.811 1.00 0.00 O ATOM 68 CB GLN A 5 4.498 -1.465 1.903 1.00 0.00 C ATOM 69 CG GLN A 5 4.862 -1.481 3.388 1.00 0.00 C ATOM 70 CD GLN A 5 3.738 -2.146 4.181 1.00 0.00 C ATOM 71 OE1 GLN A 5 2.594 -1.746 4.088 1.00 0.00 O ATOM 72 NE2 GLN A 5 4.015 -3.152 4.964 1.00 0.00 N ATOM 0 H GLN A 5 5.004 1.466 2.364 1.00 0.00 H new ATOM 0 HA GLN A 5 6.268 -0.282 1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.419 -1.363 1.785 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.782 -2.410 1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.797 -2.021 3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.021 -0.464 3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.975 -3.488 5.042 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.272 -3.603 5.498 1.00 0.00 H new ATOM 81 N ASP A 6 6.064 0.009 -1.001 1.00 0.00 N ATOM 82 CA ASP A 6 6.047 -0.104 -2.489 1.00 0.00 C ATOM 83 C ASP A 6 6.418 -1.529 -2.902 1.00 0.00 C ATOM 84 O ASP A 6 6.159 -1.963 -4.006 1.00 0.00 O ATOM 85 CB ASP A 6 7.117 0.873 -2.965 1.00 0.00 C ATOM 86 CG ASP A 6 6.477 1.944 -3.851 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.831 2.824 -3.310 1.00 0.00 O ATOM 88 OD2 ASP A 6 6.647 1.865 -5.057 1.00 0.00 O ATOM 0 H ASP A 6 6.882 0.480 -0.614 1.00 0.00 H new ATOM 0 HA ASP A 6 5.068 0.117 -2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.605 1.339 -2.109 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.889 0.340 -3.521 1.00 0.00 H new ATOM 93 N TRP A 7 7.026 -2.250 -2.007 1.00 0.00 N ATOM 94 CA TRP A 7 7.437 -3.654 -2.305 1.00 0.00 C ATOM 95 C TRP A 7 6.621 -4.621 -1.457 1.00 0.00 C ATOM 96 O TRP A 7 6.615 -5.815 -1.681 1.00 0.00 O ATOM 97 CB TRP A 7 8.918 -3.747 -1.911 1.00 0.00 C ATOM 98 CG TRP A 7 9.210 -2.834 -0.759 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.844 -1.651 -0.860 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.867 -2.995 0.645 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.929 -1.075 0.394 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.340 -1.867 1.356 1.00 0.00 C ATOM 103 CE3 TRP A 7 8.204 -4.001 1.362 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.160 -1.744 2.734 1.00 0.00 C ATOM 105 CZ3 TRP A 7 8.020 -3.882 2.749 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.497 -2.755 3.434 1.00 0.00 C ATOM 0 H TRP A 7 7.260 -1.926 -1.069 1.00 0.00 H new ATOM 0 HA TRP A 7 7.278 -3.907 -3.353 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.165 -4.774 -1.641 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.545 -3.481 -2.762 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.225 -1.221 -1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.372 -0.176 0.584 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.832 -4.873 0.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.530 -0.874 3.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.508 -4.663 3.292 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.352 -2.669 4.501 1.00 0.00 H new ATOM 117 N GLY A 8 5.939 -4.107 -0.477 1.00 0.00 N ATOM 118 CA GLY A 8 5.126 -4.976 0.403 1.00 0.00 C ATOM 119 C GLY A 8 3.684 -4.467 0.426 1.00 0.00 C ATOM 120 O GLY A 8 3.260 -3.821 1.362 1.00 0.00 O ATOM 0 H GLY A 8 5.911 -3.113 -0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.155 -6.005 0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.539 -4.979 1.412 1.00 0.00 H new ATOM 124 N HIS A 9 2.927 -4.750 -0.599 1.00 0.00 N ATOM 125 CA HIS A 9 1.514 -4.275 -0.633 1.00 0.00 C ATOM 126 C HIS A 9 0.645 -5.160 0.265 1.00 0.00 C ATOM 127 O HIS A 9 1.131 -6.045 0.939 1.00 0.00 O ATOM 128 CB HIS A 9 1.066 -4.422 -2.093 1.00 0.00 C ATOM 129 CG HIS A 9 2.177 -4.020 -3.032 1.00 0.00 C ATOM 130 ND1 HIS A 9 2.268 -4.525 -4.321 1.00 0.00 N ATOM 131 CD2 HIS A 9 3.243 -3.164 -2.891 1.00 0.00 C ATOM 132 CE1 HIS A 9 3.351 -3.975 -4.899 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.982 -3.138 -4.073 1.00 0.00 N ATOM 0 H HIS A 9 3.225 -5.288 -1.413 1.00 0.00 H new ATOM 0 HA HIS A 9 1.423 -3.248 -0.279 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.774 -5.454 -2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.188 -3.802 -2.274 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.473 -2.598 -2.001 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.671 -4.185 -5.909 1.00 0.00 H new ATOM 0 HE2 HIS A 9 4.824 -2.596 -4.265 1.00 0.00 H new ATOM 141 N HIS A 10 -0.639 -4.925 0.279 1.00 0.00 N ATOM 142 CA HIS A 10 -1.543 -5.752 1.132 1.00 0.00 C ATOM 143 C HIS A 10 -2.918 -5.853 0.478 1.00 0.00 C ATOM 144 O HIS A 10 -3.283 -6.869 -0.078 1.00 0.00 O ATOM 145 CB HIS A 10 -1.641 -5.001 2.461 1.00 0.00 C ATOM 146 CG HIS A 10 -1.169 -5.892 3.578 1.00 0.00 C ATOM 147 ND1 HIS A 10 -2.049 -6.553 4.421 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.089 -6.241 4.003 1.00 0.00 C ATOM 149 CE1 HIS A 10 -1.316 -7.260 5.300 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.006 -7.104 5.090 1.00 0.00 N ATOM 0 H HIS A 10 -1.102 -4.196 -0.263 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.170 -6.767 1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.036 -4.095 2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.670 -4.690 2.640 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.012 -5.898 3.561 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.735 -7.878 6.080 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.760 -7.527 5.614 1.00 0.00 H new ATOM 158 N ARG A 11 -3.677 -4.797 0.537 1.00 0.00 N ATOM 159 CA ARG A 11 -5.032 -4.810 -0.082 1.00 0.00 C ATOM 160 C ARG A 11 -5.648 -3.411 -0.018 1.00 0.00 C ATOM 161 O ARG A 11 -6.349 -3.074 0.915 1.00 0.00 O ATOM 162 CB ARG A 11 -5.845 -5.798 0.755 1.00 0.00 C ATOM 163 CG ARG A 11 -5.775 -5.394 2.228 1.00 0.00 C ATOM 164 CD ARG A 11 -4.967 -6.435 3.008 1.00 0.00 C ATOM 165 NE ARG A 11 -5.627 -7.737 2.712 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.970 -8.852 2.878 1.00 0.00 C ATOM 167 NH1 ARG A 11 -4.723 -9.290 4.082 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.564 -9.533 1.842 1.00 0.00 N ATOM 0 H ARG A 11 -3.417 -3.920 0.989 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.006 -5.100 -1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.882 -5.810 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.456 -6.808 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.312 -4.412 2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.780 -5.314 2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.923 -6.441 2.693 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.976 -6.222 4.077 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.591 -7.757 2.380 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.044 -8.761 4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.209 -10.162 4.212 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.760 -9.194 0.900 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.051 -10.404 1.974 1.00 0.00 H new ATOM 182 N CYS A 12 -5.388 -2.592 -1.001 1.00 0.00 N ATOM 183 CA CYS A 12 -5.956 -1.215 -0.993 1.00 0.00 C ATOM 184 C CYS A 12 -7.150 -1.125 -1.953 1.00 0.00 C ATOM 185 O CYS A 12 -8.286 -1.022 -1.535 1.00 0.00 O ATOM 186 CB CYS A 12 -4.811 -0.317 -1.464 1.00 0.00 C ATOM 187 SG CYS A 12 -3.675 -0.012 -0.085 1.00 0.00 S ATOM 0 H CYS A 12 -4.807 -2.817 -1.808 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.325 -0.923 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.279 -0.791 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.206 0.627 -1.839 1.00 0.00 H new ATOM 192 N THR A 13 -6.900 -1.163 -3.231 1.00 0.00 N ATOM 193 CA THR A 13 -8.017 -1.078 -4.222 1.00 0.00 C ATOM 194 C THR A 13 -8.296 -2.456 -4.833 1.00 0.00 C ATOM 195 O THR A 13 -7.508 -2.964 -5.604 1.00 0.00 O ATOM 196 CB THR A 13 -7.515 -0.108 -5.295 1.00 0.00 C ATOM 197 OG1 THR A 13 -6.446 0.664 -4.769 1.00 0.00 O ATOM 198 CG2 THR A 13 -8.649 0.823 -5.732 1.00 0.00 C ATOM 0 H THR A 13 -5.968 -1.249 -3.637 1.00 0.00 H new ATOM 0 HA THR A 13 -8.948 -0.742 -3.766 1.00 0.00 H new ATOM 0 HB THR A 13 -7.169 -0.677 -6.158 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.122 1.284 -5.455 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.283 1.509 -6.495 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.469 0.231 -6.139 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.004 1.392 -4.873 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.396 -3.087 -4.520 1.00 0.00 N TER 209 NH2 A 14