USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 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+ 148:sc= -0.251 (180deg=-0.615) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) 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+ 159:sc= -0.385 (180deg=-1.51) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.875 -3.421 -7.502 1.00 0.00 N ATOM 2 CA ILE A 1 3.261 -2.340 -8.324 1.00 0.00 C ATOM 3 C ILE A 1 3.067 -1.092 -7.461 1.00 0.00 C ATOM 4 O ILE A 1 2.174 -1.028 -6.641 1.00 0.00 O ATOM 5 CB ILE A 1 1.905 -2.810 -8.856 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.121 -3.482 -7.726 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.118 -3.810 -9.995 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.379 -3.382 -8.012 1.00 0.00 C ATOM 0 H1 ILE A 1 3.536 -4.346 -7.835 1.00 0.00 H new ATOM 0 H2 ILE A 1 4.910 -3.379 -7.591 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.608 -3.293 -6.505 1.00 0.00 H new ATOM 0 HA ILE A 1 3.917 -2.104 -9.162 1.00 0.00 H new ATOM 0 HB ILE A 1 1.345 -1.953 -9.229 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.416 -4.528 -7.637 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.353 -3.004 -6.774 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.151 -4.143 -10.372 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.676 -3.331 -10.800 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.679 -4.669 -9.625 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.936 -3.861 -7.207 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.668 -2.333 -8.079 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.604 -3.881 -8.955 1.00 0.00 H new ATOM 22 N ASN A 2 3.894 -0.099 -7.640 1.00 0.00 N ATOM 23 CA ASN A 2 3.751 1.144 -6.830 1.00 0.00 C ATOM 24 C ASN A 2 3.978 0.819 -5.351 1.00 0.00 C ATOM 25 O ASN A 2 3.406 -0.108 -4.813 1.00 0.00 O ATOM 26 CB ASN A 2 2.342 1.711 -7.019 1.00 0.00 C ATOM 27 CG ASN A 2 2.370 2.812 -8.080 1.00 0.00 C ATOM 28 OD1 ASN A 2 2.256 2.540 -9.260 1.00 0.00 O ATOM 29 ND2 ASN A 2 2.518 4.054 -7.712 1.00 0.00 N ATOM 0 H ASN A 2 4.662 -0.094 -8.311 1.00 0.00 H new ATOM 0 HA ASN A 2 4.487 1.879 -7.155 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.658 0.918 -7.321 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.970 2.111 -6.075 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.538 4.795 -8.413 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.614 4.285 -6.723 1.00 0.00 H new ATOM 36 N TRP A 3 4.811 1.576 -4.688 1.00 0.00 N ATOM 37 CA TRP A 3 5.075 1.309 -3.246 1.00 0.00 C ATOM 38 C TRP A 3 4.191 2.219 -2.387 1.00 0.00 C ATOM 39 O TRP A 3 4.329 2.278 -1.181 1.00 0.00 O ATOM 40 CB TRP A 3 6.550 1.589 -2.945 1.00 0.00 C ATOM 41 CG TRP A 3 6.850 1.250 -1.519 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.542 2.040 -0.663 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.489 0.055 -0.767 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.622 1.406 0.563 1.00 0.00 N ATOM 45 CE2 TRP A 3 6.992 0.185 0.548 1.00 0.00 C ATOM 46 CE3 TRP A 3 5.780 -1.118 -1.090 1.00 0.00 C ATOM 47 CZ2 TRP A 3 6.803 -0.803 1.507 1.00 0.00 C ATOM 48 CZ3 TRP A 3 5.586 -2.120 -0.123 1.00 0.00 C ATOM 49 CH2 TRP A 3 6.097 -1.962 1.173 1.00 0.00 C ATOM 0 H TRP A 3 5.319 2.367 -5.083 1.00 0.00 H new ATOM 0 HA TRP A 3 4.847 0.268 -3.017 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.184 1.001 -3.609 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.776 2.638 -3.134 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.962 3.006 -0.900 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.092 1.797 1.380 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.383 -1.249 -2.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.199 -0.676 2.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.041 -3.016 -0.380 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.945 -2.735 1.912 1.00 0.00 H new ATOM 60 N LYS A 4 3.279 2.924 -3.000 1.00 0.00 N ATOM 61 CA LYS A 4 2.378 3.827 -2.224 1.00 0.00 C ATOM 62 C LYS A 4 0.948 3.276 -2.275 1.00 0.00 C ATOM 63 O LYS A 4 0.075 3.704 -1.547 1.00 0.00 O ATOM 64 CB LYS A 4 2.409 5.221 -2.839 1.00 0.00 C ATOM 65 CG LYS A 4 3.467 6.070 -2.133 1.00 0.00 C ATOM 66 CD LYS A 4 4.296 6.825 -3.175 1.00 0.00 C ATOM 67 CE LYS A 4 3.795 8.267 -3.279 1.00 0.00 C ATOM 68 NZ LYS A 4 3.348 8.540 -4.674 1.00 0.00 N ATOM 0 H LYS A 4 3.118 2.914 -4.007 1.00 0.00 H new ATOM 0 HA LYS A 4 2.712 3.881 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.633 5.155 -3.904 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.430 5.692 -2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.988 6.775 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.114 5.435 -1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.349 6.814 -2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.219 6.331 -4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.971 8.428 -2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.588 8.960 -2.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.008 9.520 -4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.146 8.403 -5.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.578 7.888 -4.926 1.00 0.00 H new ATOM 82 N GLY A 5 0.723 2.301 -3.110 1.00 0.00 N ATOM 83 CA GLY A 5 -0.617 1.669 -3.208 1.00 0.00 C ATOM 84 C GLY A 5 -0.471 0.247 -2.679 1.00 0.00 C ATOM 85 O GLY A 5 -1.364 -0.568 -2.764 1.00 0.00 O ATOM 0 H GLY A 5 1.425 1.910 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.351 2.225 -2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.968 1.664 -4.240 1.00 0.00 H new ATOM 89 N ILE A 6 0.681 -0.036 -2.130 1.00 0.00 N ATOM 90 CA ILE A 6 0.966 -1.371 -1.567 1.00 0.00 C ATOM 91 C ILE A 6 1.495 -1.150 -0.149 1.00 0.00 C ATOM 92 O ILE A 6 1.159 -1.866 0.772 1.00 0.00 O ATOM 93 CB ILE A 6 2.034 -2.052 -2.429 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.397 -2.595 -3.713 1.00 0.00 C ATOM 95 CG2 ILE A 6 2.677 -3.202 -1.650 1.00 0.00 C ATOM 96 CD1 ILE A 6 0.117 -3.360 -3.374 1.00 0.00 C ATOM 0 H ILE A 6 1.452 0.627 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 6 0.078 -2.002 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 6 2.800 -1.321 -2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.171 -1.774 -4.393 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.098 -3.252 -4.228 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.435 -3.682 -2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.141 -2.813 -0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.913 -3.932 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.331 -3.744 -4.291 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.355 -4.192 -2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.586 -2.691 -2.879 1.00 0.00 H new ATOM 108 N ALA A 7 2.292 -0.124 0.035 1.00 0.00 N ATOM 109 CA ALA A 7 2.808 0.186 1.393 1.00 0.00 C ATOM 110 C ALA A 7 1.813 1.127 2.075 1.00 0.00 C ATOM 111 O ALA A 7 1.972 1.502 3.219 1.00 0.00 O ATOM 112 CB ALA A 7 4.170 0.870 1.287 1.00 0.00 C ATOM 0 H ALA A 7 2.604 0.509 -0.702 1.00 0.00 H new ATOM 0 HA ALA A 7 2.922 -0.731 1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.543 1.095 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.871 0.208 0.778 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.069 1.796 0.721 1.00 0.00 H new ATOM 118 N ALA A 8 0.779 1.499 1.367 1.00 0.00 N ATOM 119 CA ALA A 8 -0.255 2.399 1.938 1.00 0.00 C ATOM 120 C ALA A 8 -1.602 1.687 1.839 1.00 0.00 C ATOM 121 O ALA A 8 -2.456 1.825 2.691 1.00 0.00 O ATOM 122 CB ALA A 8 -0.303 3.705 1.141 1.00 0.00 C ATOM 0 H ALA A 8 0.609 1.211 0.404 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.022 2.634 2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.063 4.362 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.669 4.197 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.549 3.488 0.101 1.00 0.00 H new ATOM 128 N MET A 9 -1.791 0.911 0.803 1.00 0.00 N ATOM 129 CA MET A 9 -3.075 0.171 0.652 1.00 0.00 C ATOM 130 C MET A 9 -2.997 -1.114 1.491 1.00 0.00 C ATOM 131 O MET A 9 -3.220 -1.092 2.682 1.00 0.00 O ATOM 132 CB MET A 9 -3.303 -0.161 -0.828 1.00 0.00 C ATOM 133 CG MET A 9 -4.716 -0.714 -1.024 1.00 0.00 C ATOM 134 SD MET A 9 -4.647 -2.511 -1.236 1.00 0.00 S ATOM 135 CE MET A 9 -5.648 -2.602 -2.740 1.00 0.00 C ATOM 0 H MET A 9 -1.112 0.759 0.057 1.00 0.00 H new ATOM 0 HA MET A 9 -3.910 0.779 0.999 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.165 0.733 -1.436 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.567 -0.892 -1.164 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.337 -0.464 -0.164 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.179 -0.253 -1.896 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.738 -3.642 -3.055 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.640 -2.196 -2.542 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.170 -2.023 -3.531 1.00 0.00 H new ATOM 145 N ALA A 10 -2.666 -2.228 0.892 1.00 0.00 N ATOM 146 CA ALA A 10 -2.558 -3.490 1.668 1.00 0.00 C ATOM 147 C ALA A 10 -1.829 -3.201 2.977 1.00 0.00 C ATOM 148 O ALA A 10 -2.057 -3.840 3.985 1.00 0.00 O ATOM 149 CB ALA A 10 -1.772 -4.524 0.859 1.00 0.00 C ATOM 0 H ALA A 10 -2.466 -2.314 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.553 -3.883 1.877 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.694 -5.449 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.288 -4.720 -0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.773 -4.140 0.651 1.00 0.00 H new ATOM 155 N LYS A 11 -0.961 -2.223 2.973 1.00 0.00 N ATOM 156 CA LYS A 11 -0.234 -1.875 4.221 1.00 0.00 C ATOM 157 C LYS A 11 -1.204 -1.153 5.157 1.00 0.00 C ATOM 158 O LYS A 11 -1.371 -1.523 6.301 1.00 0.00 O ATOM 159 CB LYS A 11 0.938 -0.951 3.887 1.00 0.00 C ATOM 160 CG LYS A 11 2.000 -1.053 4.983 1.00 0.00 C ATOM 161 CD LYS A 11 2.795 -2.348 4.808 1.00 0.00 C ATOM 162 CE LYS A 11 3.793 -2.493 5.957 1.00 0.00 C ATOM 163 NZ LYS A 11 3.124 -2.148 7.244 1.00 0.00 N ATOM 0 H LYS A 11 -0.727 -1.654 2.160 1.00 0.00 H new ATOM 0 HA LYS A 11 0.149 -2.777 4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.368 -1.226 2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.589 0.078 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.670 -0.194 4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.527 -1.035 5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.119 -3.203 4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.322 -2.338 3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.174 -3.514 5.995 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.650 -1.839 5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.652 -2.570 8.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.100 -1.114 7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.152 -2.518 7.240 1.00 0.00 H new ATOM 177 N LYS A 12 -1.858 -0.134 4.667 1.00 0.00 N ATOM 178 CA LYS A 12 -2.834 0.602 5.522 1.00 0.00 C ATOM 179 C LYS A 12 -4.242 0.088 5.211 1.00 0.00 C ATOM 180 O LYS A 12 -4.911 -0.472 6.056 1.00 0.00 O ATOM 181 CB LYS A 12 -2.755 2.100 5.223 1.00 0.00 C ATOM 182 CG LYS A 12 -2.726 2.886 6.536 1.00 0.00 C ATOM 183 CD LYS A 12 -4.070 3.584 6.745 1.00 0.00 C ATOM 184 CE LYS A 12 -3.862 4.869 7.546 1.00 0.00 C ATOM 185 NZ LYS A 12 -4.374 4.676 8.931 1.00 0.00 N ATOM 0 H LYS A 12 -1.759 0.220 3.715 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.602 0.439 6.575 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.862 2.317 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.612 2.407 4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.520 2.214 7.369 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.922 3.622 6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.525 3.814 5.782 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.757 2.922 7.272 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.804 5.128 7.570 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.382 5.698 7.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.233 5.549 9.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.388 4.448 8.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.858 3.896 9.386 1.00 0.00 H new ATOM 199 N LEU A 13 -4.688 0.261 3.997 1.00 0.00 N ATOM 200 CA LEU A 13 -6.043 -0.228 3.621 1.00 0.00 C ATOM 201 C LEU A 13 -6.235 -1.648 4.157 1.00 0.00 C ATOM 202 O LEU A 13 -7.016 -1.873 5.062 1.00 0.00 O ATOM 203 CB LEU A 13 -6.173 -0.236 2.097 1.00 0.00 C ATOM 204 CG LEU A 13 -6.794 1.080 1.621 1.00 0.00 C ATOM 205 CD1 LEU A 13 -8.302 1.052 1.869 1.00 0.00 C ATOM 206 CD2 LEU A 13 -6.171 2.254 2.384 1.00 0.00 C ATOM 0 H LEU A 13 -4.171 0.721 3.248 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.802 0.428 4.048 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.193 -0.372 1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.791 -1.076 1.780 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.602 1.203 0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.744 1.989 1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.746 0.222 1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.493 0.925 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.616 3.188 2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.356 2.134 3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.096 2.277 2.203 1.00 0.00 H new ATOM 218 N LEU A 14 -5.537 -2.616 3.616 1.00 0.00 N ATOM 219 CA LEU A 14 -5.709 -4.009 4.128 1.00 0.00 C ATOM 220 C LEU A 14 -4.986 -4.152 5.469 1.00 0.00 C ATOM 221 O LEU A 14 -5.095 -5.166 6.131 1.00 0.00 O ATOM 222 CB LEU A 14 -5.126 -5.012 3.131 1.00 0.00 C ATOM 223 CG LEU A 14 -5.678 -6.408 3.432 1.00 0.00 C ATOM 224 CD1 LEU A 14 -6.332 -6.980 2.175 1.00 0.00 C ATOM 225 CD2 LEU A 14 -4.532 -7.325 3.871 1.00 0.00 C ATOM 0 H LEU A 14 -4.867 -2.505 2.855 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.772 -4.210 4.258 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.382 -4.720 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.038 -5.017 3.197 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.418 -6.342 4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.725 -7.974 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.147 -6.328 1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.592 -7.047 1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.924 -8.319 4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.792 -7.391 3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.063 -6.918 4.767 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.242 -3.173 5.901 1.00 0.00 N TER 240 NH2 A 15