USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 PHE N :NH3+ 138:sc= 0.498 (180deg=0.0318) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 4 GLN : amide:sc= -1.1 K(o=-1.1,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.0666 K(o=-0.067,f=-0.94) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.472 0.480 0.112 1.00 0.00 N ATOM 2 CA PHE A 1 2.535 0.381 -0.953 1.00 0.00 C ATOM 3 C PHE A 1 2.622 -0.967 -1.752 1.00 0.00 C ATOM 4 O PHE A 1 2.867 -0.974 -2.959 1.00 0.00 O ATOM 5 CB PHE A 1 3.948 0.682 -0.345 1.00 0.00 C ATOM 6 CG PHE A 1 4.089 1.574 0.913 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.883 2.955 0.848 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.303 0.970 2.160 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.897 3.723 2.012 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.318 1.739 3.321 1.00 0.00 C ATOM 11 CZ PHE A 1 4.115 3.114 3.246 1.00 0.00 C ATOM 0 H1 PHE A 1 1.867 0.946 0.954 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.671 1.037 -0.248 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.145 -0.474 0.365 1.00 0.00 H new ATOM 0 HA PHE A 1 2.221 1.129 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.409 -0.278 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.546 1.140 -1.133 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.712 3.429 -0.107 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.457 -0.097 2.221 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.739 4.790 1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.487 1.269 4.279 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.127 3.710 4.146 1.00 0.00 H new ATOM 21 N GLN A 2 2.439 -2.091 -1.047 1.00 0.00 N ATOM 22 CA GLN A 2 2.394 -3.462 -1.609 1.00 0.00 C ATOM 23 C GLN A 2 1.277 -3.780 -2.646 1.00 0.00 C ATOM 24 O GLN A 2 1.499 -4.627 -3.516 1.00 0.00 O ATOM 25 CB GLN A 2 2.389 -4.436 -0.389 1.00 0.00 C ATOM 26 CG GLN A 2 1.336 -4.194 0.737 1.00 0.00 C ATOM 27 CD GLN A 2 1.239 -5.289 1.807 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.330 -6.484 1.549 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.011 -4.926 3.048 1.00 0.00 N ATOM 0 H GLN A 2 2.313 -2.079 -0.035 1.00 0.00 H new ATOM 0 HA GLN A 2 3.274 -3.585 -2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.245 -5.447 -0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.379 -4.405 0.067 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.570 -3.250 1.230 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.356 -4.078 0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.932 -3.937 3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.913 -5.633 3.776 1.00 0.00 H new ATOM 38 N TRP A 3 0.093 -3.144 -2.562 1.00 0.00 N ATOM 39 CA TRP A 3 -1.055 -3.488 -3.439 1.00 0.00 C ATOM 40 C TRP A 3 -2.107 -2.369 -3.725 1.00 0.00 C ATOM 41 O TRP A 3 -3.236 -2.710 -4.082 1.00 0.00 O ATOM 42 CB TRP A 3 -1.686 -4.850 -3.001 1.00 0.00 C ATOM 43 CG TRP A 3 -1.938 -5.163 -1.515 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.378 -6.267 -0.851 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.735 -4.537 -0.577 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.835 -6.377 0.476 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.678 -5.292 0.622 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.520 -3.366 -0.643 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.436 -4.893 1.747 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.265 -2.995 0.472 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.223 -3.744 1.654 1.00 0.00 C ATOM 0 H TRP A 3 -0.099 -2.392 -1.900 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.617 -3.599 -4.431 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.644 -4.938 -3.513 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.043 -5.640 -3.390 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.678 -6.952 -1.306 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.599 -7.090 1.167 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.542 -2.769 -1.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.407 -5.467 2.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.887 -2.113 0.425 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.808 -3.428 2.506 1.00 0.00 H new ATOM 62 N GLN A 4 -1.785 -1.057 -3.697 1.00 0.00 N ATOM 63 CA GLN A 4 -2.801 0.038 -3.924 1.00 0.00 C ATOM 64 C GLN A 4 -3.767 -0.042 -5.174 1.00 0.00 C ATOM 65 O GLN A 4 -4.894 0.468 -5.156 1.00 0.00 O ATOM 66 CB GLN A 4 -2.104 1.429 -3.775 1.00 0.00 C ATOM 67 CG GLN A 4 -1.517 2.165 -5.019 1.00 0.00 C ATOM 68 CD GLN A 4 -0.266 1.638 -5.732 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.644 2.382 -6.075 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.197 0.373 -6.048 1.00 0.00 N ATOM 0 H GLN A 4 -0.840 -0.714 -3.522 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.536 -0.128 -3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.828 2.103 -3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.289 1.304 -3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.311 2.216 -5.764 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.302 3.189 -4.712 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.945 -0.263 -5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.605 0.021 -6.571 1.00 0.00 H new ATOM 79 N ARG A 5 -3.301 -0.694 -6.249 1.00 0.00 N ATOM 80 CA ARG A 5 -4.111 -1.061 -7.438 1.00 0.00 C ATOM 81 C ARG A 5 -4.159 -2.598 -7.770 1.00 0.00 C ATOM 82 O ARG A 5 -4.438 -2.952 -8.918 1.00 0.00 O ATOM 83 CB ARG A 5 -3.555 -0.152 -8.583 1.00 0.00 C ATOM 84 CG ARG A 5 -4.079 1.313 -8.645 1.00 0.00 C ATOM 85 CD ARG A 5 -5.587 1.502 -8.926 1.00 0.00 C ATOM 86 NE ARG A 5 -6.381 1.351 -7.673 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.681 1.078 -7.606 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.475 1.060 -8.649 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.188 0.813 -6.437 1.00 0.00 N ATOM 0 H ARG A 5 -2.328 -0.991 -6.326 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.172 -0.880 -7.265 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.469 -0.119 -8.491 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.780 -0.632 -9.535 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.847 1.797 -7.697 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.521 1.841 -9.418 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.761 2.489 -9.356 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.919 0.771 -9.663 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.884 1.467 -6.790 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.103 1.263 -9.577 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.465 0.843 -8.533 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.592 0.819 -5.609 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.181 0.599 -6.349 1.00 0.00 H new ATOM 103 N ASN A 6 -3.966 -3.521 -6.797 1.00 0.00 N ATOM 104 CA ASN A 6 -3.904 -4.992 -7.059 1.00 0.00 C ATOM 105 C ASN A 6 -4.528 -5.825 -5.886 1.00 0.00 C ATOM 106 O ASN A 6 -3.811 -6.509 -5.149 1.00 0.00 O ATOM 107 CB ASN A 6 -2.426 -5.408 -7.338 1.00 0.00 C ATOM 108 CG ASN A 6 -1.844 -4.963 -8.684 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.354 -5.291 -9.748 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.759 -4.228 -8.699 1.00 0.00 N ATOM 0 H ASN A 6 -3.849 -3.276 -5.814 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.506 -5.212 -7.941 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.800 -5.004 -6.543 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.358 -6.494 -7.277 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.352 -3.938 -9.588 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.322 -3.946 -7.822 1.00 0.00 H new ATOM 117 N ILE A 7 -5.869 -5.819 -5.739 1.00 0.00 N ATOM 118 CA ILE A 7 -6.587 -6.647 -4.701 1.00 0.00 C ATOM 119 C ILE A 7 -7.574 -7.676 -5.333 1.00 0.00 C ATOM 120 O ILE A 7 -7.576 -8.837 -4.926 1.00 0.00 O ATOM 121 CB ILE A 7 -7.289 -5.886 -3.504 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.212 -4.334 -3.469 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.882 -6.519 -2.145 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.889 -3.760 -2.956 1.00 0.00 C ATOM 0 H ILE A 7 -6.492 -5.256 -6.318 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.749 -7.162 -4.232 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.350 -6.041 -3.702 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.389 -3.954 -4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.020 -3.960 -2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.374 -5.984 -1.333 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.185 -7.566 -2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.801 -6.452 -2.022 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.935 -2.671 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.715 -4.103 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.074 -4.097 -3.596 1.00 0.00 H new ATOM 136 N ARG A 8 -8.427 -7.285 -6.300 1.00 0.00 N ATOM 137 CA ARG A 8 -9.316 -8.250 -7.009 1.00 0.00 C ATOM 138 C ARG A 8 -8.581 -9.208 -8.004 1.00 0.00 C ATOM 139 O ARG A 8 -8.996 -10.361 -8.131 1.00 0.00 O ATOM 140 CB ARG A 8 -10.508 -7.505 -7.664 1.00 0.00 C ATOM 141 CG ARG A 8 -11.505 -6.868 -6.661 1.00 0.00 C ATOM 142 CD ARG A 8 -12.722 -6.224 -7.347 1.00 0.00 C ATOM 143 NE ARG A 8 -13.703 -5.815 -6.304 1.00 0.00 N ATOM 144 CZ ARG A 8 -14.975 -5.482 -6.529 1.00 0.00 C ATOM 145 NH1 ARG A 8 -15.489 -5.345 -7.727 1.00 0.00 N ATOM 146 NH2 ARG A 8 -15.751 -5.279 -5.504 1.00 0.00 N ATOM 0 H ARG A 8 -8.525 -6.319 -6.612 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.705 -8.924 -6.246 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.117 -6.722 -8.313 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.051 -8.204 -8.300 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.850 -7.633 -5.965 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.985 -6.112 -6.072 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.411 -5.358 -7.932 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.181 -6.929 -8.040 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.376 -5.787 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.908 -5.495 -8.552 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.470 -5.088 -7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.382 -5.376 -4.558 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -16.728 -5.023 -5.647 1.00 0.00 H new ATOM 160 N LYS A 9 -7.471 -8.783 -8.648 1.00 0.00 N ATOM 161 CA LYS A 9 -6.493 -9.730 -9.251 1.00 0.00 C ATOM 162 C LYS A 9 -5.628 -10.588 -8.251 1.00 0.00 C ATOM 163 O LYS A 9 -5.238 -11.703 -8.606 1.00 0.00 O ATOM 164 CB LYS A 9 -5.661 -9.000 -10.344 1.00 0.00 C ATOM 165 CG LYS A 9 -4.467 -8.110 -9.886 1.00 0.00 C ATOM 166 CD LYS A 9 -3.101 -8.496 -10.501 1.00 0.00 C ATOM 167 CE LYS A 9 -2.559 -9.868 -10.051 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.189 -10.072 -10.595 1.00 0.00 N ATOM 0 H LYS A 9 -7.227 -7.800 -8.766 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.089 -10.513 -9.721 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.271 -9.755 -11.026 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.343 -8.373 -10.919 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.685 -7.073 -10.141 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.389 -8.161 -8.800 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.193 -8.495 -11.587 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.371 -7.729 -10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.540 -9.922 -8.963 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.220 -10.662 -10.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.828 -10.998 -10.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.220 -10.039 -11.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.560 -9.322 -10.243 1.00 0.00 H new ATOM 182 N VAL A 10 -5.328 -10.097 -7.028 1.00 0.00 N ATOM 183 CA VAL A 10 -4.714 -10.923 -5.934 1.00 0.00 C ATOM 184 C VAL A 10 -5.871 -11.448 -5.003 1.00 0.00 C ATOM 185 O VAL A 10 -6.009 -11.025 -3.852 1.00 0.00 O ATOM 186 CB VAL A 10 -3.599 -10.099 -5.183 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.863 -10.927 -4.101 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.490 -9.511 -6.089 1.00 0.00 C ATOM 0 H VAL A 10 -5.498 -9.127 -6.761 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.199 -11.796 -6.334 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.180 -9.286 -4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.108 -10.306 -3.619 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.580 -11.271 -3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.382 -11.788 -4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.773 -8.963 -5.478 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.979 -10.320 -6.610 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.936 -8.835 -6.818 1.00 0.00 H new ATOM 198 N ARG A 11 -6.742 -12.345 -5.515 1.00 0.00 N ATOM 199 CA ARG A 11 -8.075 -12.601 -4.885 1.00 0.00 C ATOM 200 C ARG A 11 -8.047 -13.575 -3.661 1.00 0.00 C ATOM 201 O ARG A 11 -8.617 -13.295 -2.610 1.00 0.00 O ATOM 202 CB ARG A 11 -9.089 -13.034 -5.989 1.00 0.00 C ATOM 203 CG ARG A 11 -10.563 -12.592 -5.766 1.00 0.00 C ATOM 204 CD ARG A 11 -11.398 -13.391 -4.743 1.00 0.00 C ATOM 205 NE ARG A 11 -11.827 -14.702 -5.305 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.607 -15.589 -4.684 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.021 -15.450 -3.448 1.00 0.00 N ATOM 208 NH2 ARG A 11 -12.978 -16.650 -5.339 1.00 0.00 N ATOM 0 H ARG A 11 -6.559 -12.901 -6.350 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.408 -11.663 -4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.750 -12.633 -6.944 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.064 -14.121 -6.072 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.558 -11.548 -5.454 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.076 -12.635 -6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.811 -13.554 -3.839 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.275 -12.812 -4.454 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.498 -14.941 -6.240 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.748 -14.629 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.617 -16.163 -3.026 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.673 -16.787 -6.302 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.574 -17.345 -4.889 1.00 0.00 H new