USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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+ -142:sc= -0.159 (180deg=-0.939) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -148:sc= -0.0845 (180deg=-0.947) 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 -10.768 4.794 0.212 1.00 0.00 N ATOM 2 CA ILE A 1 -9.388 4.346 0.294 1.00 0.00 C ATOM 3 C ILE A 1 -9.304 3.136 1.227 1.00 0.00 C ATOM 4 O ILE A 1 -9.468 3.270 2.439 1.00 0.00 O ATOM 5 CB ILE A 1 -8.472 5.502 0.701 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.473 6.602 -0.361 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.059 5.000 1.006 1.00 0.00 C ATOM 8 CD1 ILE A 1 -8.400 7.988 0.284 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.978 5.097 -0.761 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.403 4.014 0.476 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.913 5.593 0.862 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.035 4.020 -0.684 1.00 0.00 H new ATOM 0 HB ILE A 1 -8.863 5.941 1.619 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -7.626 6.465 -1.033 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.376 6.526 -0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.428 5.841 1.293 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.097 4.280 1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.644 4.521 0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.402 8.752 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.261 8.132 0.936 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.484 8.069 0.870 1.00 0.00 H new ATOM 20 N ASN A 2 -9.049 1.983 0.627 1.00 0.00 N ATOM 21 CA ASN A 2 -8.942 0.750 1.390 1.00 0.00 C ATOM 22 C ASN A 2 -7.591 0.714 2.106 1.00 0.00 C ATOM 23 O ASN A 2 -6.550 0.933 1.488 1.00 0.00 O ATOM 24 CB ASN A 2 -9.025 -0.473 0.474 1.00 0.00 C ATOM 25 CG ASN A 2 -10.305 -0.445 -0.364 1.00 0.00 C ATOM 26 OD1 ASN A 2 -11.379 -0.107 0.108 1.00 0.00 O ATOM 27 ND2 ASN A 2 -10.132 -0.817 -1.629 1.00 0.00 N ATOM 0 H ASN A 2 -8.913 1.876 -0.378 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.765 0.722 2.104 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -8.156 -0.499 -0.184 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.998 -1.383 1.073 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.926 -0.831 -2.269 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.206 -1.088 -1.959 1.00 0.00 H new ATOM 34 N TRP A 3 -7.650 0.434 3.400 1.00 0.00 N ATOM 35 CA TRP A 3 -6.444 0.365 4.207 1.00 0.00 C ATOM 36 C TRP A 3 -5.549 -0.731 3.625 1.00 0.00 C ATOM 37 O TRP A 3 -4.372 -0.497 3.352 1.00 0.00 O ATOM 38 CB TRP A 3 -6.783 0.141 5.682 1.00 0.00 C ATOM 39 CG TRP A 3 -5.643 -0.475 6.495 1.00 0.00 C ATOM 40 CD1 TRP A 3 -5.515 -1.744 6.906 1.00 0.00 C ATOM 41 CD2 TRP A 3 -4.468 0.207 6.983 1.00 0.00 C ATOM 42 NE1 TRP A 3 -4.348 -1.929 7.620 1.00 0.00 N ATOM 43 CE2 TRP A 3 -3.692 -0.705 7.669 1.00 0.00 C ATOM 44 CE3 TRP A 3 -4.075 1.550 6.850 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -2.474 -0.373 8.274 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -2.856 1.866 7.461 1.00 0.00 C ATOM 47 CH2 TRP A 3 -2.062 0.960 8.154 1.00 0.00 C ATOM 0 H TRP A 3 -8.515 0.252 3.909 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.903 1.310 4.174 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.060 1.095 6.130 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.656 -0.508 5.749 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.234 -2.524 6.704 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.026 -2.803 8.035 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.667 2.280 6.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.884 -1.105 8.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.508 2.886 7.389 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.132 1.282 8.598 1.00 0.00 H new ATOM 58 N LYS A 4 -6.140 -1.904 3.453 1.00 0.00 N ATOM 59 CA LYS A 4 -5.411 -3.037 2.910 1.00 0.00 C ATOM 60 C LYS A 4 -4.885 -2.679 1.518 1.00 0.00 C ATOM 61 O LYS A 4 -3.795 -3.101 1.135 1.00 0.00 O ATOM 62 CB LYS A 4 -6.281 -4.296 2.933 1.00 0.00 C ATOM 63 CG LYS A 4 -5.464 -5.534 2.559 1.00 0.00 C ATOM 64 CD LYS A 4 -6.085 -6.261 1.365 1.00 0.00 C ATOM 65 CE LYS A 4 -5.505 -5.746 0.047 1.00 0.00 C ATOM 66 NZ LYS A 4 -6.579 -5.201 -0.814 1.00 0.00 N ATOM 0 H LYS A 4 -7.116 -2.094 3.680 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.545 -3.265 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.712 -4.427 3.926 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.112 -4.181 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.442 -5.241 2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.410 -6.210 3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.903 -7.332 1.452 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.166 -6.120 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.763 -4.973 0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.990 -6.555 -0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.168 -4.856 -1.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.272 -5.949 -1.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.052 -4.415 -0.323 1.00 0.00 H new ATOM 80 N GLY A 5 -5.684 -1.904 0.800 1.00 0.00 N ATOM 81 CA GLY A 5 -5.313 -1.486 -0.541 1.00 0.00 C ATOM 82 C GLY A 5 -4.015 -0.675 -0.523 1.00 0.00 C ATOM 83 O GLY A 5 -3.055 -1.017 -1.212 1.00 0.00 O ATOM 0 H GLY A 5 -6.587 -1.555 1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.190 -2.362 -1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.114 -0.887 -0.974 1.00 0.00 H new ATOM 87 N ILE A 6 -4.029 0.385 0.272 1.00 0.00 N ATOM 88 CA ILE A 6 -2.866 1.248 0.388 1.00 0.00 C ATOM 89 C ILE A 6 -1.668 0.423 0.863 1.00 0.00 C ATOM 90 O ILE A 6 -0.525 0.735 0.535 1.00 0.00 O ATOM 91 CB ILE A 6 -3.177 2.450 1.282 1.00 0.00 C ATOM 92 CG1 ILE A 6 -2.121 3.545 1.117 1.00 0.00 C ATOM 93 CG2 ILE A 6 -3.336 2.021 2.742 1.00 0.00 C ATOM 94 CD1 ILE A 6 -2.678 4.910 1.524 1.00 0.00 C ATOM 0 H ILE A 6 -4.827 0.666 0.842 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.602 1.663 -0.585 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.130 2.873 0.966 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.248 3.308 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.787 3.579 0.080 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.557 2.894 3.356 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.153 1.304 2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.412 1.558 3.088 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.907 5.670 1.397 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.536 5.155 0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.989 4.879 2.568 1.00 0.00 H new ATOM 106 N ALA A 7 -1.972 -0.615 1.628 1.00 0.00 N ATOM 107 CA ALA A 7 -0.936 -1.489 2.152 1.00 0.00 C ATOM 108 C ALA A 7 -0.142 -2.086 0.988 1.00 0.00 C ATOM 109 O ALA A 7 1.071 -2.261 1.084 1.00 0.00 O ATOM 110 CB ALA A 7 -1.571 -2.563 3.036 1.00 0.00 C ATOM 0 H ALA A 7 -2.922 -0.871 1.898 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.239 -0.927 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.793 -3.218 3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.097 -2.088 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.276 -3.149 2.447 1.00 0.00 H new ATOM 116 N ALA A 8 -0.860 -2.381 -0.086 1.00 0.00 N ATOM 117 CA ALA A 8 -0.239 -2.956 -1.267 1.00 0.00 C ATOM 118 C ALA A 8 0.616 -1.892 -1.957 1.00 0.00 C ATOM 119 O ALA A 8 1.710 -2.185 -2.438 1.00 0.00 O ATOM 120 CB ALA A 8 -1.320 -3.523 -2.188 1.00 0.00 C ATOM 0 H ALA A 8 -1.866 -2.232 -0.163 1.00 0.00 H new ATOM 0 HA ALA A 8 0.419 -3.780 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.854 -3.954 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.879 -4.295 -1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.998 -2.724 -2.488 1.00 0.00 H new ATOM 126 N MET A 9 0.085 -0.678 -1.985 1.00 0.00 N ATOM 127 CA MET A 9 0.787 0.432 -2.607 1.00 0.00 C ATOM 128 C MET A 9 1.964 0.889 -1.744 1.00 0.00 C ATOM 129 O MET A 9 2.982 1.343 -2.265 1.00 0.00 O ATOM 130 CB MET A 9 -0.182 1.599 -2.810 1.00 0.00 C ATOM 131 CG MET A 9 -0.388 1.887 -4.298 1.00 0.00 C ATOM 132 SD MET A 9 -1.768 0.939 -4.918 1.00 0.00 S ATOM 133 CE MET A 9 -1.019 0.213 -6.366 1.00 0.00 C ATOM 0 H MET A 9 -0.823 -0.439 -1.587 1.00 0.00 H new ATOM 0 HA MET A 9 1.175 0.099 -3.570 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.140 1.366 -2.345 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.205 2.489 -2.314 1.00 0.00 H new ATOM 0 HG2 MET A 9 -0.570 2.951 -4.449 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.515 1.636 -4.854 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.775 0.085 -7.141 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.229 0.868 -6.734 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.595 -0.758 -6.109 1.00 0.00 H new ATOM 143 N ALA A 10 1.786 0.755 -0.438 1.00 0.00 N ATOM 144 CA ALA A 10 2.821 1.149 0.503 1.00 0.00 C ATOM 145 C ALA A 10 4.041 0.243 0.321 1.00 0.00 C ATOM 146 O ALA A 10 5.179 0.702 0.415 1.00 0.00 O ATOM 147 CB ALA A 10 2.264 1.098 1.927 1.00 0.00 C ATOM 0 H ALA A 10 0.940 0.379 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 10 3.140 2.174 0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.041 1.394 2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.418 1.780 2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.936 0.084 2.153 1.00 0.00 H new ATOM 153 N LYS A 11 3.763 -1.026 0.065 1.00 0.00 N ATOM 154 CA LYS A 11 4.823 -2.000 -0.131 1.00 0.00 C ATOM 155 C LYS A 11 5.400 -1.843 -1.539 1.00 0.00 C ATOM 156 O LYS A 11 6.580 -2.110 -1.763 1.00 0.00 O ATOM 157 CB LYS A 11 4.317 -3.412 0.173 1.00 0.00 C ATOM 158 CG LYS A 11 3.233 -3.831 -0.823 1.00 0.00 C ATOM 159 CD LYS A 11 2.955 -5.333 -0.729 1.00 0.00 C ATOM 160 CE LYS A 11 2.107 -5.658 0.502 1.00 0.00 C ATOM 161 NZ LYS A 11 1.334 -6.901 0.286 1.00 0.00 N ATOM 0 H LYS A 11 2.818 -1.403 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 11 5.639 -1.821 0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.147 -4.117 0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.919 -3.449 1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.317 -3.275 -0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.547 -3.578 -1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.439 -5.668 -1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.897 -5.878 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.750 -5.770 1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.427 -4.832 0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.764 -7.107 1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.706 -6.781 -0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.988 -7.690 0.109 1.00 0.00 H new ATOM 175 N LYS A 12 4.542 -1.411 -2.451 1.00 0.00 N ATOM 176 CA LYS A 12 4.952 -1.214 -3.831 1.00 0.00 C ATOM 177 C LYS A 12 6.234 -0.379 -3.863 1.00 0.00 C ATOM 178 O LYS A 12 7.195 -0.738 -4.542 1.00 0.00 O ATOM 179 CB LYS A 12 3.807 -0.615 -4.650 1.00 0.00 C ATOM 180 CG LYS A 12 3.781 -1.198 -6.064 1.00 0.00 C ATOM 181 CD LYS A 12 2.354 -1.238 -6.615 1.00 0.00 C ATOM 182 CE LYS A 12 2.139 -2.475 -7.490 1.00 0.00 C ATOM 183 NZ LYS A 12 1.449 -3.537 -6.725 1.00 0.00 N ATOM 0 H LYS A 12 3.564 -1.192 -2.261 1.00 0.00 H new ATOM 0 HA LYS A 12 5.182 -2.170 -4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.857 -0.814 -4.153 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.920 0.468 -4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.411 -0.598 -6.720 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.199 -2.205 -6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.642 -1.243 -5.790 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.160 -0.338 -7.198 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.549 -2.209 -8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.099 -2.844 -7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.311 -4.369 -7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.026 -3.802 -5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.524 -3.187 -6.402 1.00 0.00 H new ATOM 197 N LEU A 13 6.206 0.718 -3.122 1.00 0.00 N ATOM 198 CA LEU A 13 7.354 1.607 -3.057 1.00 0.00 C ATOM 199 C LEU A 13 8.508 0.892 -2.350 1.00 0.00 C ATOM 200 O LEU A 13 9.674 1.197 -2.594 1.00 0.00 O ATOM 201 CB LEU A 13 6.966 2.937 -2.408 1.00 0.00 C ATOM 202 CG LEU A 13 6.934 4.152 -3.337 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.591 4.250 -4.065 1.00 0.00 C ATOM 204 CD2 LEU A 13 7.267 5.435 -2.574 1.00 0.00 C ATOM 0 H LEU A 13 5.406 1.012 -2.561 1.00 0.00 H new ATOM 0 HA LEU A 13 7.699 1.857 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.981 2.824 -1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.667 3.142 -1.599 1.00 0.00 H new ATOM 0 HG LEU A 13 7.704 4.021 -4.097 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.594 5.122 -4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.433 3.351 -4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.788 4.347 -3.335 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.237 6.283 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.537 5.585 -1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.264 5.353 -2.141 1.00 0.00 H new ATOM 216 N LEU A 14 8.142 -0.047 -1.490 1.00 0.00 N ATOM 217 CA LEU A 14 9.132 -0.808 -0.747 1.00 0.00 C ATOM 218 C LEU A 14 9.793 -1.825 -1.680 1.00 0.00 C ATOM 219 O LEU A 14 11.015 -1.959 -1.692 1.00 0.00 O ATOM 220 CB LEU A 14 8.502 -1.435 0.498 1.00 0.00 C ATOM 221 CG LEU A 14 9.417 -1.572 1.716 1.00 0.00 C ATOM 222 CD1 LEU A 14 10.528 -2.591 1.456 1.00 0.00 C ATOM 223 CD2 LEU A 14 9.975 -0.212 2.139 1.00 0.00 C ATOM 0 H LEU A 14 7.174 -0.298 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 14 9.921 -0.151 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.637 -0.837 0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.131 -2.425 0.234 1.00 0.00 H new ATOM 0 HG LEU A 14 8.822 -1.949 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.164 -2.669 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.086 -3.564 1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.127 -2.267 0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.622 -0.338 3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.549 0.217 1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.152 0.456 2.394 1.00 0.00 H new