USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 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+ 150:sc= -0.672 (180deg=-2.89!) USER MOD Single : A 2 ASN : amide:sc= -0.419 K(o=-0.42,f=-2.8!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.309 2.439 -9.125 1.00 0.00 N ATOM 2 CA ILE A 1 7.124 2.794 -9.957 1.00 0.00 C ATOM 3 C ILE A 1 5.875 2.861 -9.072 1.00 0.00 C ATOM 4 O ILE A 1 5.161 3.843 -9.065 1.00 0.00 O ATOM 5 CB ILE A 1 6.933 1.737 -11.049 1.00 0.00 C ATOM 6 CG1 ILE A 1 7.232 0.345 -10.483 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.890 2.022 -12.207 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.980 -0.528 -10.594 1.00 0.00 C ATOM 0 H1 ILE A 1 8.995 1.913 -9.704 1.00 0.00 H new ATOM 0 H2 ILE A 1 8.753 3.308 -8.765 1.00 0.00 H new ATOM 0 H3 ILE A 1 8.007 1.848 -8.325 1.00 0.00 H new ATOM 0 HA ILE A 1 7.283 3.767 -10.422 1.00 0.00 H new ATOM 0 HB ILE A 1 5.903 1.772 -11.403 1.00 0.00 H new ATOM 0 HG12 ILE A 1 8.057 -0.112 -11.029 1.00 0.00 H new ATOM 0 HG13 ILE A 1 7.543 0.423 -9.441 1.00 0.00 H new ATOM 0 HG21 ILE A 1 7.755 1.270 -12.984 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.681 3.010 -12.617 1.00 0.00 H new ATOM 0 HG23 ILE A 1 8.918 1.989 -11.846 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.191 -1.519 -10.192 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.167 -0.072 -10.029 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.689 -0.616 -11.641 1.00 0.00 H new ATOM 22 N ASN A 2 5.613 1.829 -8.319 1.00 0.00 N ATOM 23 CA ASN A 2 4.419 1.834 -7.426 1.00 0.00 C ATOM 24 C ASN A 2 4.875 1.520 -6.000 1.00 0.00 C ATOM 25 O ASN A 2 5.821 0.786 -5.794 1.00 0.00 O ATOM 26 CB ASN A 2 3.427 0.765 -7.890 1.00 0.00 C ATOM 27 CG ASN A 2 2.175 1.436 -8.458 1.00 0.00 C ATOM 28 OD1 ASN A 2 1.877 2.568 -8.131 1.00 0.00 O ATOM 29 ND2 ASN A 2 1.423 0.781 -9.301 1.00 0.00 N ATOM 0 H ASN A 2 6.176 0.979 -8.283 1.00 0.00 H new ATOM 0 HA ASN A 2 3.934 2.810 -7.458 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.888 0.132 -8.648 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.158 0.118 -7.055 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.586 1.219 -9.685 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.673 -0.169 -9.576 1.00 0.00 H new ATOM 36 N TRP A 3 4.221 2.066 -5.010 1.00 0.00 N ATOM 37 CA TRP A 3 4.643 1.780 -3.607 1.00 0.00 C ATOM 38 C TRP A 3 3.613 2.306 -2.600 1.00 0.00 C ATOM 39 O TRP A 3 3.529 1.820 -1.491 1.00 0.00 O ATOM 40 CB TRP A 3 6.001 2.433 -3.340 1.00 0.00 C ATOM 41 CG TRP A 3 6.552 1.932 -2.039 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.125 2.710 -1.089 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.601 0.563 -1.527 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.518 1.908 -0.034 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.217 0.586 -0.255 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.175 -0.683 -2.031 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.409 -0.572 0.488 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.365 -1.855 -1.280 1.00 0.00 C ATOM 49 CH2 TRP A 3 6.981 -1.799 -0.023 1.00 0.00 C ATOM 0 H TRP A 3 3.421 2.691 -5.109 1.00 0.00 H new ATOM 0 HA TRP A 3 4.718 0.699 -3.485 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.692 2.204 -4.151 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.895 3.517 -3.308 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.254 3.781 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.977 2.256 0.808 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.700 -0.737 -3.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.887 -0.524 1.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.034 -2.805 -1.674 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.125 -2.703 0.550 1.00 0.00 H new ATOM 60 N LYS A 4 2.828 3.290 -2.951 1.00 0.00 N ATOM 61 CA LYS A 4 1.822 3.805 -1.975 1.00 0.00 C ATOM 62 C LYS A 4 0.514 3.024 -2.124 1.00 0.00 C ATOM 63 O LYS A 4 -0.467 3.306 -1.467 1.00 0.00 O ATOM 64 CB LYS A 4 1.543 5.289 -2.217 1.00 0.00 C ATOM 65 CG LYS A 4 2.602 5.897 -3.142 1.00 0.00 C ATOM 66 CD LYS A 4 2.755 7.388 -2.832 1.00 0.00 C ATOM 67 CE LYS A 4 2.249 8.211 -4.018 1.00 0.00 C ATOM 68 NZ LYS A 4 2.834 9.580 -3.960 1.00 0.00 N ATOM 0 H LYS A 4 2.838 3.755 -3.859 1.00 0.00 H new ATOM 0 HA LYS A 4 2.224 3.678 -0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.554 5.410 -2.659 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.535 5.822 -1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.555 5.387 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.313 5.759 -4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.194 7.643 -1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.800 7.623 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.524 7.726 -4.954 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.161 8.268 -3.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.490 10.139 -4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.550 10.042 -3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.871 9.516 -4.001 1.00 0.00 H new ATOM 82 N GLY A 5 0.501 2.033 -2.970 1.00 0.00 N ATOM 83 CA GLY A 5 -0.728 1.215 -3.149 1.00 0.00 C ATOM 84 C GLY A 5 -0.452 -0.183 -2.602 1.00 0.00 C ATOM 85 O GLY A 5 -1.274 -1.075 -2.686 1.00 0.00 O ATOM 0 H GLY A 5 1.294 1.754 -3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.568 1.670 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.001 1.164 -4.203 1.00 0.00 H new ATOM 89 N ILE A 6 0.714 -0.374 -2.044 1.00 0.00 N ATOM 90 CA ILE A 6 1.077 -1.697 -1.484 1.00 0.00 C ATOM 91 C ILE A 6 1.716 -1.490 -0.100 1.00 0.00 C ATOM 92 O ILE A 6 1.582 -2.312 0.784 1.00 0.00 O ATOM 93 CB ILE A 6 2.047 -2.393 -2.464 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.405 -3.685 -2.975 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.380 -2.730 -1.788 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.421 -3.361 -4.101 1.00 0.00 C ATOM 0 H ILE A 6 1.435 0.342 -1.954 1.00 0.00 H new ATOM 0 HA ILE A 6 0.199 -2.331 -1.360 1.00 0.00 H new ATOM 0 HB ILE A 6 2.245 -1.710 -3.290 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.175 -4.367 -3.337 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.887 -4.192 -2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.039 -3.219 -2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.849 -1.813 -1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.202 -3.398 -0.946 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.034 -4.283 -4.463 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.356 -2.696 -3.725 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.952 -2.873 -4.919 1.00 0.00 H new ATOM 108 N ALA A 7 2.396 -0.388 0.096 1.00 0.00 N ATOM 109 CA ALA A 7 3.020 -0.124 1.420 1.00 0.00 C ATOM 110 C ALA A 7 2.137 0.863 2.185 1.00 0.00 C ATOM 111 O ALA A 7 2.351 1.142 3.349 1.00 0.00 O ATOM 112 CB ALA A 7 4.416 0.472 1.221 1.00 0.00 C ATOM 0 H ALA A 7 2.544 0.337 -0.606 1.00 0.00 H new ATOM 0 HA ALA A 7 3.112 -1.053 1.983 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.871 0.665 2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.035 -0.230 0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.337 1.407 0.666 1.00 0.00 H new ATOM 118 N ALA A 8 1.133 1.376 1.529 1.00 0.00 N ATOM 119 CA ALA A 8 0.201 2.332 2.181 1.00 0.00 C ATOM 120 C ALA A 8 -1.212 1.758 2.085 1.00 0.00 C ATOM 121 O ALA A 8 -2.068 2.038 2.898 1.00 0.00 O ATOM 122 CB ALA A 8 0.254 3.679 1.458 1.00 0.00 C ATOM 0 H ALA A 8 0.918 1.168 0.554 1.00 0.00 H new ATOM 0 HA ALA A 8 0.482 2.480 3.224 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.431 4.377 1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.268 4.076 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.037 3.545 0.416 1.00 0.00 H new ATOM 128 N MET A 9 -1.456 0.941 1.098 1.00 0.00 N ATOM 129 CA MET A 9 -2.797 0.330 0.951 1.00 0.00 C ATOM 130 C MET A 9 -2.809 -0.976 1.743 1.00 0.00 C ATOM 131 O MET A 9 -3.226 -1.019 2.882 1.00 0.00 O ATOM 132 CB MET A 9 -3.064 0.046 -0.528 1.00 0.00 C ATOM 133 CG MET A 9 -4.425 -0.632 -0.681 1.00 0.00 C ATOM 134 SD MET A 9 -5.629 0.569 -1.301 1.00 0.00 S ATOM 135 CE MET A 9 -5.820 -0.143 -2.954 1.00 0.00 C ATOM 0 H MET A 9 -0.777 0.672 0.386 1.00 0.00 H new ATOM 0 HA MET A 9 -3.570 1.002 1.324 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.043 0.976 -1.097 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.280 -0.594 -0.933 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.349 -1.475 -1.368 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.754 -1.032 0.278 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.534 0.450 -3.526 1.00 0.00 H new ATOM 0 HE2 MET A 9 -4.857 -0.142 -3.464 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.185 -1.167 -2.869 1.00 0.00 H new ATOM 145 N ALA A 10 -2.333 -2.037 1.161 1.00 0.00 N ATOM 146 CA ALA A 10 -2.296 -3.321 1.899 1.00 0.00 C ATOM 147 C ALA A 10 -1.719 -3.061 3.291 1.00 0.00 C ATOM 148 O ALA A 10 -2.044 -3.739 4.245 1.00 0.00 O ATOM 149 CB ALA A 10 -1.411 -4.319 1.148 1.00 0.00 C ATOM 0 H ALA A 10 -1.969 -2.069 0.209 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.300 -3.736 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.385 -5.263 1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.817 -4.486 0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.400 -3.919 1.066 1.00 0.00 H new ATOM 155 N LYS A 11 -0.873 -2.070 3.417 1.00 0.00 N ATOM 156 CA LYS A 11 -0.296 -1.762 4.753 1.00 0.00 C ATOM 157 C LYS A 11 -1.315 -0.953 5.555 1.00 0.00 C ATOM 158 O LYS A 11 -1.515 -1.181 6.732 1.00 0.00 O ATOM 159 CB LYS A 11 0.990 -0.946 4.594 1.00 0.00 C ATOM 160 CG LYS A 11 1.682 -0.822 5.954 1.00 0.00 C ATOM 161 CD LYS A 11 3.112 -0.316 5.760 1.00 0.00 C ATOM 162 CE LYS A 11 4.023 -0.940 6.819 1.00 0.00 C ATOM 163 NZ LYS A 11 4.508 0.120 7.749 1.00 0.00 N ATOM 0 H LYS A 11 -0.561 -1.467 2.656 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.062 -2.692 5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.655 -1.429 3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.760 0.043 4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.127 -0.136 6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.693 -1.789 6.457 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.468 -0.573 4.762 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.138 0.771 5.838 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.481 -1.705 7.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.869 -1.433 6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.127 -0.306 8.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.040 0.835 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.695 0.571 8.215 1.00 0.00 H new ATOM 177 N LYS A 12 -1.972 -0.013 4.925 1.00 0.00 N ATOM 178 CA LYS A 12 -2.985 0.799 5.662 1.00 0.00 C ATOM 179 C LYS A 12 -4.393 0.361 5.247 1.00 0.00 C ATOM 180 O LYS A 12 -5.174 -0.090 6.060 1.00 0.00 O ATOM 181 CB LYS A 12 -2.790 2.284 5.345 1.00 0.00 C ATOM 182 CG LYS A 12 -2.904 3.097 6.636 1.00 0.00 C ATOM 183 CD LYS A 12 -3.154 4.569 6.300 1.00 0.00 C ATOM 184 CE LYS A 12 -4.347 5.079 7.111 1.00 0.00 C ATOM 185 NZ LYS A 12 -4.789 6.395 6.572 1.00 0.00 N ATOM 0 H LYS A 12 -1.852 0.226 3.941 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.860 0.644 6.734 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.815 2.444 4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.539 2.615 4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.718 2.711 7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.990 2.998 7.221 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.267 5.161 6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.350 4.682 5.234 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.166 4.361 7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.071 5.178 8.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.600 6.741 7.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.007 7.078 6.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.069 6.286 5.576 1.00 0.00 H new ATOM 199 N LEU A 13 -4.726 0.485 3.991 1.00 0.00 N ATOM 200 CA LEU A 13 -6.084 0.068 3.535 1.00 0.00 C ATOM 201 C LEU A 13 -6.272 -1.429 3.783 1.00 0.00 C ATOM 202 O LEU A 13 -7.005 -1.835 4.665 1.00 0.00 O ATOM 203 CB LEU A 13 -6.237 0.351 2.040 1.00 0.00 C ATOM 204 CG LEU A 13 -7.376 1.346 1.821 1.00 0.00 C ATOM 205 CD1 LEU A 13 -6.798 2.711 1.446 1.00 0.00 C ATOM 206 CD2 LEU A 13 -8.276 0.846 0.686 1.00 0.00 C ATOM 0 H LEU A 13 -4.118 0.856 3.261 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.834 0.630 4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.307 0.753 1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.441 -0.575 1.503 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.959 1.438 2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.611 3.420 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.155 3.067 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.215 2.620 0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.089 1.554 0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.691 0.755 -0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.689 -0.127 0.951 1.00 0.00 H new ATOM 218 N LEU A 14 -5.623 -2.257 3.009 1.00 0.00 N ATOM 219 CA LEU A 14 -5.778 -3.725 3.203 1.00 0.00 C ATOM 220 C LEU A 14 -4.782 -4.215 4.252 1.00 0.00 C ATOM 221 O LEU A 14 -4.434 -5.379 4.289 1.00 0.00 O ATOM 222 CB LEU A 14 -5.520 -4.445 1.879 1.00 0.00 C ATOM 223 CG LEU A 14 -6.840 -4.979 1.323 1.00 0.00 C ATOM 224 CD1 LEU A 14 -6.942 -4.636 -0.165 1.00 0.00 C ATOM 225 CD2 LEU A 14 -6.885 -6.498 1.498 1.00 0.00 C ATOM 0 H LEU A 14 -4.995 -1.981 2.254 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.792 -3.938 3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.062 -3.761 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.818 -5.265 2.030 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.673 -4.524 1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.883 -5.016 -0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.905 -3.554 -0.292 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.110 -5.093 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.825 -6.882 1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.053 -6.951 0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.809 -6.745 2.557 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.304 -3.367 5.122 1.00 0.00 N TER 240 NH2 A 15