USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 ILE N :NH3+ 179:sc= -5.14! (180deg=-5.16!) USER MOD Single : A 2 ASN : amide:sc= -1.65 K(o=-1.7,f=-7.5!) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= -0.302 (180deg=-1.1) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= -0.761 (180deg=-0.964) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.304) USER MOD Single : A 13 SER OG : rot 102:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.802 8.517 0.479 1.00 0.00 N ATOM 2 CA ILE A 1 7.420 8.046 1.737 1.00 0.00 C ATOM 3 C ILE A 1 8.176 6.756 1.454 1.00 0.00 C ATOM 4 O ILE A 1 7.956 6.108 0.429 1.00 0.00 O ATOM 5 CB ILE A 1 6.329 7.773 2.790 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.924 8.021 2.210 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.533 8.668 4.017 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.624 9.524 2.148 1.00 0.00 C ATOM 0 H1 ILE A 1 6.267 9.390 0.661 1.00 0.00 H new ATOM 0 H2 ILE A 1 7.545 8.706 -0.223 1.00 0.00 H new ATOM 0 H3 ILE A 1 6.158 7.786 0.114 1.00 0.00 H new ATOM 0 HA ILE A 1 8.099 8.808 2.118 1.00 0.00 H new ATOM 0 HB ILE A 1 6.410 6.727 3.084 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.855 7.589 1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.177 7.520 2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.754 8.462 4.751 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.509 8.465 4.457 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.481 9.715 3.717 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.627 9.679 1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.671 9.946 3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.360 10.016 1.512 1.00 0.00 H new ATOM 22 N ASN A 2 9.051 6.375 2.371 1.00 0.00 N ATOM 23 CA ASN A 2 9.807 5.142 2.208 1.00 0.00 C ATOM 24 C ASN A 2 8.925 3.960 2.587 1.00 0.00 C ATOM 25 O ASN A 2 8.403 3.903 3.699 1.00 0.00 O ATOM 26 CB ASN A 2 11.062 5.161 3.090 1.00 0.00 C ATOM 27 CG ASN A 2 11.912 3.929 2.798 1.00 0.00 C ATOM 28 OD1 ASN A 2 11.849 3.381 1.699 1.00 0.00 O ATOM 29 ND2 ASN A 2 12.712 3.463 3.717 1.00 0.00 N ATOM 0 H ASN A 2 9.254 6.893 3.226 1.00 0.00 H new ATOM 0 HA ASN A 2 10.119 5.049 1.168 1.00 0.00 H new ATOM 0 HB2 ASN A 2 11.639 6.066 2.900 1.00 0.00 H new ATOM 0 HB3 ASN A 2 10.779 5.179 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 2 13.287 2.643 3.525 1.00 0.00 H new ATOM 0 HD22 ASN A 2 12.763 3.919 4.628 1.00 0.00 H new ATOM 36 N TRP A 3 8.738 3.029 1.658 1.00 0.00 N ATOM 37 CA TRP A 3 7.885 1.871 1.922 1.00 0.00 C ATOM 38 C TRP A 3 8.607 0.809 2.747 1.00 0.00 C ATOM 39 O TRP A 3 9.786 0.525 2.531 1.00 0.00 O ATOM 40 CB TRP A 3 7.390 1.274 0.607 1.00 0.00 C ATOM 41 CG TRP A 3 6.627 2.322 -0.143 1.00 0.00 C ATOM 42 CD1 TRP A 3 6.891 2.731 -1.405 1.00 0.00 C ATOM 43 CD2 TRP A 3 5.483 3.106 0.310 1.00 0.00 C ATOM 44 NE1 TRP A 3 5.981 3.715 -1.755 1.00 0.00 N ATOM 45 CE2 TRP A 3 5.092 3.979 -0.731 1.00 0.00 C ATOM 46 CE3 TRP A 3 4.753 3.139 1.513 1.00 0.00 C ATOM 47 CZ2 TRP A 3 4.016 4.854 -0.585 1.00 0.00 C ATOM 48 CZ3 TRP A 3 3.670 4.019 1.664 1.00 0.00 C ATOM 49 CH2 TRP A 3 3.301 4.874 0.615 1.00 0.00 C ATOM 0 H TRP A 3 9.157 3.050 0.728 1.00 0.00 H new ATOM 0 HA TRP A 3 7.032 2.215 2.506 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.233 0.922 0.012 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.754 0.410 0.801 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.681 2.353 -2.036 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.969 4.187 -2.659 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.028 2.483 2.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.737 5.512 -1.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.118 4.038 2.592 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.465 5.547 0.735 1.00 0.00 H new ATOM 60 N LEU A 4 7.870 0.241 3.696 1.00 0.00 N ATOM 61 CA LEU A 4 8.390 -0.789 4.599 1.00 0.00 C ATOM 62 C LEU A 4 9.125 -1.899 3.859 1.00 0.00 C ATOM 63 O LEU A 4 10.042 -2.518 4.405 1.00 0.00 O ATOM 64 CB LEU A 4 7.226 -1.422 5.372 1.00 0.00 C ATOM 65 CG LEU A 4 6.713 -0.447 6.435 1.00 0.00 C ATOM 66 CD1 LEU A 4 6.018 0.740 5.769 1.00 0.00 C ATOM 67 CD2 LEU A 4 5.718 -1.168 7.330 1.00 0.00 C ATOM 0 H LEU A 4 6.893 0.480 3.864 1.00 0.00 H new ATOM 0 HA LEU A 4 9.096 -0.298 5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.420 -1.681 4.685 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.553 -2.349 5.844 1.00 0.00 H new ATOM 0 HG LEU A 4 7.555 -0.083 7.024 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.657 1.427 6.535 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.724 1.258 5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.176 0.383 5.176 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.348 -0.480 8.090 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.883 -1.529 6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.209 -2.013 7.813 1.00 0.00 H new ATOM 79 N LYS A 5 8.690 -2.190 2.646 1.00 0.00 N ATOM 80 CA LYS A 5 9.292 -3.278 1.884 1.00 0.00 C ATOM 81 C LYS A 5 10.393 -2.768 0.979 1.00 0.00 C ATOM 82 O LYS A 5 11.482 -3.330 0.968 1.00 0.00 O ATOM 83 CB LYS A 5 8.214 -4.006 1.058 1.00 0.00 C ATOM 84 CG LYS A 5 7.201 -4.719 1.987 1.00 0.00 C ATOM 85 CD LYS A 5 6.818 -3.803 3.163 1.00 0.00 C ATOM 86 CE LYS A 5 5.681 -4.416 3.982 1.00 0.00 C ATOM 87 NZ LYS A 5 4.584 -4.860 3.074 1.00 0.00 N1+ ATOM 0 H LYS A 5 7.934 -1.699 2.170 1.00 0.00 H new ATOM 0 HA LYS A 5 9.736 -3.981 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.691 -3.291 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.685 -4.735 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.309 -4.990 1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.633 -5.646 2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.686 -3.642 3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.515 -2.827 2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.052 -5.263 4.559 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.301 -3.686 4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.691 -4.906 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.486 -4.183 2.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.809 -5.801 2.692 1.00 0.00 H new ATOM 101 N LEU A 6 10.129 -1.701 0.241 1.00 0.00 N ATOM 102 CA LEU A 6 11.145 -1.152 -0.640 1.00 0.00 C ATOM 103 C LEU A 6 12.281 -0.575 0.193 1.00 0.00 C ATOM 104 O LEU A 6 13.455 -0.703 -0.154 1.00 0.00 O ATOM 105 CB LEU A 6 10.540 -0.058 -1.526 1.00 0.00 C ATOM 106 CG LEU A 6 10.120 -0.652 -2.872 1.00 0.00 C ATOM 107 CD1 LEU A 6 9.329 0.387 -3.659 1.00 0.00 C ATOM 108 CD2 LEU A 6 11.351 -1.060 -3.681 1.00 0.00 C ATOM 0 H LEU A 6 9.237 -1.206 0.234 1.00 0.00 H new ATOM 0 HA LEU A 6 11.531 -1.946 -1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.678 0.388 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 6 11.266 0.740 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 6 9.504 -1.533 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.029 -0.034 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.441 0.673 -3.095 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.951 1.266 -3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.036 -1.481 -4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.976 -0.185 -3.859 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.920 -1.806 -3.126 1.00 0.00 H new ATOM 120 N GLY A 7 11.914 0.052 1.298 1.00 0.00 N ATOM 121 CA GLY A 7 12.889 0.648 2.193 1.00 0.00 C ATOM 122 C GLY A 7 14.052 -0.299 2.455 1.00 0.00 C ATOM 123 O GLY A 7 15.208 0.103 2.394 1.00 0.00 O ATOM 0 H GLY A 7 10.945 0.161 1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 7 13.263 1.576 1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.409 0.907 3.137 1.00 0.00 H new ATOM 127 N LYS A 8 13.743 -1.560 2.729 1.00 0.00 N ATOM 128 CA LYS A 8 14.785 -2.551 2.989 1.00 0.00 C ATOM 129 C LYS A 8 15.742 -2.637 1.813 1.00 0.00 C ATOM 130 O LYS A 8 16.954 -2.776 1.993 1.00 0.00 O ATOM 131 CB LYS A 8 14.141 -3.915 3.242 1.00 0.00 C ATOM 132 CG LYS A 8 13.923 -4.096 4.751 1.00 0.00 C ATOM 133 CD LYS A 8 13.236 -2.848 5.337 1.00 0.00 C ATOM 134 CE LYS A 8 13.176 -2.946 6.867 1.00 0.00 C ATOM 135 NZ LYS A 8 13.436 -4.348 7.298 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.790 -1.920 2.777 1.00 0.00 H new ATOM 0 HA LYS A 8 15.350 -2.248 3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.190 -3.986 2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.780 -4.710 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.311 -4.979 4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.879 -4.262 5.248 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.782 -1.952 5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.229 -2.754 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.913 -2.277 7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.197 -2.623 7.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.212 -4.448 8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.840 -4.997 6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.438 -4.579 7.141 1.00 0.00 H new ATOM 149 N LYS A 9 15.198 -2.543 0.610 1.00 0.00 N ATOM 150 CA LYS A 9 16.023 -2.600 -0.594 1.00 0.00 C ATOM 151 C LYS A 9 16.725 -1.271 -0.810 1.00 0.00 C ATOM 152 O LYS A 9 17.865 -1.224 -1.275 1.00 0.00 O ATOM 153 CB LYS A 9 15.169 -2.920 -1.829 1.00 0.00 C ATOM 154 CG LYS A 9 14.537 -4.309 -1.680 1.00 0.00 C ATOM 155 CD LYS A 9 13.119 -4.179 -1.112 1.00 0.00 C ATOM 156 CE LYS A 9 12.671 -5.524 -0.530 1.00 0.00 C ATOM 157 NZ LYS A 9 12.781 -6.573 -1.578 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.199 -2.428 0.438 1.00 0.00 H new ATOM 0 HA LYS A 9 16.761 -3.391 -0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.390 -2.167 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.786 -2.886 -2.727 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.506 -4.810 -2.648 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.147 -4.927 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.095 -3.411 -0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.430 -3.863 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.289 -5.786 0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.643 -5.455 -0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.223 -7.404 -1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.420 -6.202 -2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.778 -6.847 -1.691 1.00 0.00 H new ATOM 171 N ILE A 10 16.031 -0.193 -0.484 1.00 0.00 N ATOM 172 CA ILE A 10 16.589 1.141 -0.670 1.00 0.00 C ATOM 173 C ILE A 10 17.557 1.486 0.465 1.00 0.00 C ATOM 174 O ILE A 10 18.601 2.081 0.224 1.00 0.00 O ATOM 175 CB ILE A 10 15.447 2.168 -0.742 1.00 0.00 C ATOM 176 CG1 ILE A 10 14.893 2.233 -2.178 1.00 0.00 C ATOM 177 CG2 ILE A 10 15.953 3.561 -0.344 1.00 0.00 C ATOM 178 CD1 ILE A 10 14.538 0.827 -2.673 1.00 0.00 C ATOM 0 H ILE A 10 15.089 -0.212 -0.093 1.00 0.00 H new ATOM 0 HA ILE A 10 17.150 1.166 -1.604 1.00 0.00 H new ATOM 0 HB ILE A 10 14.662 1.857 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.009 2.870 -2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 10 15.632 2.684 -2.840 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.132 4.276 -0.400 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.338 3.531 0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.748 3.867 -1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.148 0.887 -3.689 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.431 0.202 -2.663 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.783 0.391 -2.019 1.00 0.00 H new ATOM 190 N ILE A 11 17.230 1.089 1.692 1.00 0.00 N ATOM 191 CA ILE A 11 18.111 1.361 2.820 1.00 0.00 C ATOM 192 C ILE A 11 19.420 0.635 2.580 1.00 0.00 C ATOM 193 O ILE A 11 20.486 1.061 3.021 1.00 0.00 O ATOM 194 CB ILE A 11 17.465 0.894 4.131 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.242 1.775 4.442 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.479 1.008 5.277 1.00 0.00 C ATOM 197 CD1 ILE A 11 16.692 3.102 5.070 1.00 0.00 C ATOM 0 H ILE A 11 16.375 0.586 1.927 1.00 0.00 H new ATOM 0 HA ILE A 11 18.290 2.433 2.906 1.00 0.00 H new ATOM 0 HB ILE A 11 17.151 -0.145 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.682 1.968 3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.571 1.251 5.122 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.017 0.676 6.206 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.346 0.384 5.059 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.796 2.046 5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.818 3.717 5.286 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.232 2.902 5.995 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.345 3.630 4.375 1.00 0.00 H new ATOM 209 N ALA A 12 19.324 -0.454 1.839 1.00 0.00 N ATOM 210 CA ALA A 12 20.494 -1.231 1.496 1.00 0.00 C ATOM 211 C ALA A 12 21.187 -0.572 0.318 1.00 0.00 C ATOM 212 O ALA A 12 22.410 -0.621 0.191 1.00 0.00 O ATOM 213 CB ALA A 12 20.066 -2.646 1.119 1.00 0.00 C ATOM 0 H ALA A 12 18.447 -0.818 1.465 1.00 0.00 H new ATOM 0 HA ALA A 12 21.177 -1.279 2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.946 -3.235 0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.555 -3.109 1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.391 -2.606 0.264 1.00 0.00 H new ATOM 219 N SER A 13 20.387 0.069 -0.528 1.00 0.00 N ATOM 220 CA SER A 13 20.910 0.760 -1.693 1.00 0.00 C ATOM 221 C SER A 13 21.124 2.240 -1.373 1.00 0.00 C ATOM 222 O SER A 13 20.499 3.116 -1.978 1.00 0.00 O ATOM 223 CB SER A 13 19.932 0.610 -2.866 1.00 0.00 C ATOM 224 OG SER A 13 19.488 -0.748 -2.947 1.00 0.00 O ATOM 0 H SER A 13 19.374 0.122 -0.425 1.00 0.00 H new ATOM 0 HA SER A 13 21.868 0.320 -1.969 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.079 1.275 -2.730 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.417 0.901 -3.797 1.00 0.00 H new ATOM 0 HG SER A 13 18.591 -0.823 -2.559 1.00 0.00 H new ATOM 230 N LEU A 14 22.011 2.505 -0.419 1.00 0.00 N ATOM 231 CA LEU A 14 22.327 3.878 -0.005 1.00 0.00 C ATOM 232 C LEU A 14 21.130 4.561 0.657 1.00 0.00 C ATOM 233 O LEU A 14 21.279 5.616 1.279 1.00 0.00 O ATOM 234 CB LEU A 14 22.778 4.712 -1.213 1.00 0.00 C ATOM 235 CG LEU A 14 24.285 4.971 -1.136 1.00 0.00 C ATOM 236 CD1 LEU A 14 24.772 5.539 -2.472 1.00 0.00 C ATOM 237 CD2 LEU A 14 24.583 5.977 -0.023 1.00 0.00 C ATOM 0 H LEU A 14 22.529 1.787 0.087 1.00 0.00 H new ATOM 0 HA LEU A 14 23.135 3.815 0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.537 4.188 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.238 5.659 -1.234 1.00 0.00 H new ATOM 0 HG LEU A 14 24.799 4.034 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 14 25.845 5.724 -2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 14 24.566 4.824 -3.268 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.252 6.474 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.657 6.157 0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 14 24.067 6.914 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.238 5.578 0.931 1.00 0.00 H new TER 248 LEU A 14