USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 128 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+ -118:sc= -0.372 (180deg=-1.34) USER MOD Single : A 2 ASN : amide:sc= -0.182 K(o=-0.18,f=-2.5!) 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 -10.955 4.878 0.936 1.00 0.00 N ATOM 2 CA ILE A 1 -9.657 4.315 0.603 1.00 0.00 C ATOM 3 C ILE A 1 -9.502 2.959 1.296 1.00 0.00 C ATOM 4 O ILE A 1 -9.703 2.849 2.504 1.00 0.00 O ATOM 5 CB ILE A 1 -8.541 5.306 0.937 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.499 5.600 2.438 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.676 6.584 0.106 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.454 4.730 3.138 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.518 4.990 0.069 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.452 4.241 1.591 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.825 5.806 1.387 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.583 4.137 -0.470 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.588 4.849 0.672 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.268 6.653 2.600 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -9.481 5.418 2.875 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.870 7.272 0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.618 6.337 -0.954 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.636 7.055 0.316 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.445 4.959 4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.701 3.678 2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.470 4.932 2.715 1.00 0.00 H new ATOM 20 N ASN A 2 -9.147 1.961 0.500 1.00 0.00 N ATOM 21 CA ASN A 2 -8.963 0.617 1.021 1.00 0.00 C ATOM 22 C ASN A 2 -7.629 0.542 1.767 1.00 0.00 C ATOM 23 O ASN A 2 -6.592 0.932 1.233 1.00 0.00 O ATOM 24 CB ASN A 2 -8.931 -0.412 -0.110 1.00 0.00 C ATOM 25 CG ASN A 2 -9.502 -1.754 0.354 1.00 0.00 C ATOM 26 OD1 ASN A 2 -10.155 -1.859 1.379 1.00 0.00 O ATOM 27 ND2 ASN A 2 -9.219 -2.771 -0.455 1.00 0.00 N ATOM 0 H ASN A 2 -8.982 2.056 -0.502 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.798 0.396 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.506 -0.042 -0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.906 -0.548 -0.454 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.554 -3.708 -0.232 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.667 -2.614 -1.298 1.00 0.00 H new ATOM 34 N TRP A 3 -7.699 0.038 2.991 1.00 0.00 N ATOM 35 CA TRP A 3 -6.510 -0.092 3.816 1.00 0.00 C ATOM 36 C TRP A 3 -5.523 -1.002 3.082 1.00 0.00 C ATOM 37 O TRP A 3 -4.353 -0.656 2.926 1.00 0.00 O ATOM 38 CB TRP A 3 -6.866 -0.600 5.214 1.00 0.00 C ATOM 39 CG TRP A 3 -7.338 0.495 6.173 1.00 0.00 C ATOM 40 CD1 TRP A 3 -6.621 1.497 6.698 1.00 0.00 C ATOM 41 CD2 TRP A 3 -8.671 0.658 6.702 1.00 0.00 C ATOM 42 NE1 TRP A 3 -7.390 2.291 7.524 1.00 0.00 N ATOM 43 CE2 TRP A 3 -8.677 1.765 7.526 1.00 0.00 C ATOM 44 CE3 TRP A 3 -9.834 -0.103 6.490 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -9.817 2.209 8.205 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -10.965 0.354 7.176 1.00 0.00 C ATOM 47 CH2 TRP A 3 -10.987 1.466 8.010 1.00 0.00 C ATOM 0 H TRP A 3 -8.561 -0.285 3.431 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.039 0.879 3.971 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.648 -1.354 5.127 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.994 -1.093 5.643 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.572 1.663 6.500 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.073 3.113 8.038 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -9.853 -0.972 5.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.795 3.078 8.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.886 -0.196 7.048 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.902 1.755 8.505 1.00 0.00 H new ATOM 58 N LYS A 4 -6.031 -2.147 2.651 1.00 0.00 N ATOM 59 CA LYS A 4 -5.209 -3.110 1.938 1.00 0.00 C ATOM 60 C LYS A 4 -4.587 -2.435 0.714 1.00 0.00 C ATOM 61 O LYS A 4 -3.443 -2.718 0.359 1.00 0.00 O ATOM 62 CB LYS A 4 -6.019 -4.364 1.605 1.00 0.00 C ATOM 63 CG LYS A 4 -5.940 -5.386 2.740 1.00 0.00 C ATOM 64 CD LYS A 4 -7.337 -5.826 3.181 1.00 0.00 C ATOM 65 CE LYS A 4 -7.259 -6.816 4.344 1.00 0.00 C ATOM 66 NZ LYS A 4 -7.770 -8.142 3.931 1.00 0.00 N ATOM 0 H LYS A 4 -7.002 -2.430 2.782 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.386 -3.449 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.060 -4.092 1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.644 -4.809 0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.368 -6.254 2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.407 -4.954 3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.919 -4.954 3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.859 -6.286 2.342 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.227 -6.907 4.683 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.840 -6.442 5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.710 -8.802 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.761 -8.053 3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.198 -8.504 3.141 1.00 0.00 H new ATOM 80 N GLY A 5 -5.367 -1.557 0.102 1.00 0.00 N ATOM 81 CA GLY A 5 -4.906 -0.839 -1.075 1.00 0.00 C ATOM 82 C GLY A 5 -3.648 -0.025 -0.763 1.00 0.00 C ATOM 83 O GLY A 5 -2.617 -0.198 -1.411 1.00 0.00 O ATOM 0 H GLY A 5 -6.315 -1.326 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.696 -1.546 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.694 -0.175 -1.432 1.00 0.00 H new ATOM 87 N ILE A 6 -3.775 0.844 0.229 1.00 0.00 N ATOM 88 CA ILE A 6 -2.661 1.684 0.634 1.00 0.00 C ATOM 89 C ILE A 6 -1.536 0.803 1.183 1.00 0.00 C ATOM 90 O ILE A 6 -0.373 0.981 0.825 1.00 0.00 O ATOM 91 CB ILE A 6 -3.131 2.762 1.613 1.00 0.00 C ATOM 92 CG1 ILE A 6 -1.997 3.734 1.944 1.00 0.00 C ATOM 93 CG2 ILE A 6 -3.735 2.135 2.871 1.00 0.00 C ATOM 94 CD1 ILE A 6 -1.691 4.646 0.754 1.00 0.00 C ATOM 0 H ILE A 6 -4.632 0.984 0.764 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.257 2.220 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.920 3.340 1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.272 4.338 2.808 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.102 3.175 2.218 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.061 2.923 3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.590 1.517 2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.985 1.517 3.366 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.881 5.327 1.016 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.393 4.040 -0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.581 5.222 0.498 1.00 0.00 H new ATOM 106 N ALA A 7 -1.923 -0.127 2.044 1.00 0.00 N ATOM 107 CA ALA A 7 -0.962 -1.035 2.646 1.00 0.00 C ATOM 108 C ALA A 7 -0.124 -1.688 1.545 1.00 0.00 C ATOM 109 O ALA A 7 1.103 -1.721 1.631 1.00 0.00 O ATOM 110 CB ALA A 7 -1.700 -2.064 3.505 1.00 0.00 C ATOM 0 H ALA A 7 -2.889 -0.271 2.339 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.280 -0.493 3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.979 -2.745 3.957 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.256 -1.551 4.290 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.392 -2.630 2.881 1.00 0.00 H new ATOM 116 N ALA A 8 -0.819 -2.191 0.536 1.00 0.00 N ATOM 117 CA ALA A 8 -0.155 -2.840 -0.581 1.00 0.00 C ATOM 118 C ALA A 8 0.782 -1.841 -1.263 1.00 0.00 C ATOM 119 O ALA A 8 1.923 -2.172 -1.581 1.00 0.00 O ATOM 120 CB ALA A 8 -1.203 -3.405 -1.541 1.00 0.00 C ATOM 0 H ALA A 8 -1.836 -2.162 0.469 1.00 0.00 H new ATOM 0 HA ALA A 8 0.452 -3.676 -0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.704 -3.892 -2.379 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.823 -4.132 -1.016 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.830 -2.595 -1.913 1.00 0.00 H new ATOM 126 N MET A 9 0.265 -0.638 -1.466 1.00 0.00 N ATOM 127 CA MET A 9 1.041 0.412 -2.105 1.00 0.00 C ATOM 128 C MET A 9 2.343 0.671 -1.344 1.00 0.00 C ATOM 129 O MET A 9 3.419 0.704 -1.941 1.00 0.00 O ATOM 130 CB MET A 9 0.215 1.698 -2.156 1.00 0.00 C ATOM 131 CG MET A 9 -0.302 1.962 -3.572 1.00 0.00 C ATOM 132 SD MET A 9 -1.263 3.466 -3.601 1.00 0.00 S ATOM 133 CE MET A 9 -2.891 2.788 -3.872 1.00 0.00 C ATOM 0 H MET A 9 -0.681 -0.367 -1.199 1.00 0.00 H new ATOM 0 HA MET A 9 1.291 0.090 -3.116 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.626 1.622 -1.466 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.824 2.539 -1.825 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.536 2.043 -4.265 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.913 1.124 -3.907 1.00 0.00 H new ATOM 0 HE1 MET A 9 -3.619 3.598 -3.917 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.904 2.236 -4.812 1.00 0.00 H new ATOM 0 HE3 MET A 9 -3.146 2.115 -3.053 1.00 0.00 H new ATOM 143 N ALA A 10 2.203 0.849 -0.039 1.00 0.00 N ATOM 144 CA ALA A 10 3.355 1.104 0.809 1.00 0.00 C ATOM 145 C ALA A 10 4.358 -0.041 0.658 1.00 0.00 C ATOM 146 O ALA A 10 5.561 0.157 0.822 1.00 0.00 O ATOM 147 CB ALA A 10 2.893 1.288 2.256 1.00 0.00 C ATOM 0 H ALA A 10 1.309 0.822 0.452 1.00 0.00 H new ATOM 0 HA ALA A 10 3.857 2.023 0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.757 1.479 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.206 2.132 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.387 0.384 2.594 1.00 0.00 H new ATOM 153 N LYS A 11 3.827 -1.214 0.347 1.00 0.00 N ATOM 154 CA LYS A 11 4.661 -2.391 0.173 1.00 0.00 C ATOM 155 C LYS A 11 5.333 -2.335 -1.200 1.00 0.00 C ATOM 156 O LYS A 11 6.559 -2.297 -1.294 1.00 0.00 O ATOM 157 CB LYS A 11 3.846 -3.665 0.407 1.00 0.00 C ATOM 158 CG LYS A 11 4.673 -4.717 1.148 1.00 0.00 C ATOM 159 CD LYS A 11 3.814 -5.473 2.164 1.00 0.00 C ATOM 160 CE LYS A 11 4.075 -4.970 3.585 1.00 0.00 C ATOM 161 NZ LYS A 11 3.025 -4.010 3.996 1.00 0.00 N ATOM 0 H LYS A 11 2.829 -1.375 0.211 1.00 0.00 H new ATOM 0 HA LYS A 11 5.456 -2.408 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.952 -3.428 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.511 -4.068 -0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.100 -5.420 0.432 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.507 -4.236 1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.759 -5.348 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.031 -6.540 2.106 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.097 -5.812 4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.053 -4.491 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.217 -3.678 4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.023 -3.199 3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.097 -4.478 3.969 1.00 0.00 H new ATOM 175 N LYS A 12 4.501 -2.332 -2.232 1.00 0.00 N ATOM 176 CA LYS A 12 5.000 -2.281 -3.595 1.00 0.00 C ATOM 177 C LYS A 12 5.919 -1.068 -3.753 1.00 0.00 C ATOM 178 O LYS A 12 7.026 -1.187 -4.276 1.00 0.00 O ATOM 179 CB LYS A 12 3.840 -2.307 -4.592 1.00 0.00 C ATOM 180 CG LYS A 12 4.248 -3.003 -5.892 1.00 0.00 C ATOM 181 CD LYS A 12 4.394 -1.994 -7.032 1.00 0.00 C ATOM 182 CE LYS A 12 4.973 -2.659 -8.282 1.00 0.00 C ATOM 183 NZ LYS A 12 4.172 -2.306 -9.476 1.00 0.00 N ATOM 0 H LYS A 12 3.485 -2.364 -2.151 1.00 0.00 H new ATOM 0 HA LYS A 12 5.598 -3.165 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.988 -2.824 -4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.518 -1.288 -4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.191 -3.531 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.502 -3.752 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.422 -1.559 -7.264 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.042 -1.176 -6.718 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.006 -2.343 -8.424 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.986 -3.741 -8.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.579 -2.766 -10.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.192 -2.629 -9.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.181 -1.274 -9.608 1.00 0.00 H new ATOM 197 N LEU A 13 5.426 0.072 -3.291 1.00 0.00 N ATOM 198 CA LEU A 13 6.189 1.306 -3.375 1.00 0.00 C ATOM 199 C LEU A 13 7.641 1.030 -2.982 1.00 0.00 C ATOM 200 O LEU A 13 8.567 1.490 -3.649 1.00 0.00 O ATOM 201 CB LEU A 13 5.524 2.404 -2.542 1.00 0.00 C ATOM 202 CG LEU A 13 6.334 3.689 -2.357 1.00 0.00 C ATOM 203 CD1 LEU A 13 6.021 4.698 -3.463 1.00 0.00 C ATOM 204 CD2 LEU A 13 6.115 4.279 -0.963 1.00 0.00 C ATOM 0 H LEU A 13 4.508 0.167 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 13 6.201 1.678 -4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.573 2.661 -3.009 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.295 1.997 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 13 7.392 3.441 -2.438 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.610 5.602 -3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.270 4.265 -4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.960 4.947 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.702 5.191 -0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.058 4.510 -0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.428 3.557 -0.209 1.00 0.00 H new ATOM 216 N LEU A 14 7.796 0.280 -1.900 1.00 0.00 N ATOM 217 CA LEU A 14 9.121 -0.062 -1.410 1.00 0.00 C ATOM 218 C LEU A 14 9.702 -1.187 -2.268 1.00 0.00 C ATOM 219 O LEU A 14 10.848 -1.108 -2.709 1.00 0.00 O ATOM 220 CB LEU A 14 9.071 -0.390 0.083 1.00 0.00 C ATOM 221 CG LEU A 14 10.255 0.104 0.918 1.00 0.00 C ATOM 222 CD1 LEU A 14 11.577 -0.431 0.365 1.00 0.00 C ATOM 223 CD2 LEU A 14 10.253 1.630 1.023 1.00 0.00 C ATOM 0 H LEU A 14 7.026 -0.100 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 14 9.794 0.790 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.157 0.035 0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.999 -1.472 0.195 1.00 0.00 H new ATOM 0 HG LEU A 14 10.147 -0.288 1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.402 -0.065 0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.566 -1.521 0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.707 -0.089 -0.662 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.104 1.955 1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.324 2.063 0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.329 1.961 1.497 1.00 0.00 H new HETATM 235 N NH2 A 15 8.886 -2.209 -2.479 1.00 0.00 N TER 238 NH2 A 15