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+ -134:sc= 0.423 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=0.84) USER MOD Single : A 4 GLN : amide:sc= -0.0133 K(o=-0.013,f=-0.96) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.656 0.369 -0.183 1.00 0.00 N ATOM 2 CA PHE A 1 2.446 0.210 -1.453 1.00 0.00 C ATOM 3 C PHE A 1 2.572 -1.177 -2.164 1.00 0.00 C ATOM 4 O PHE A 1 2.784 -1.230 -3.377 1.00 0.00 O ATOM 5 CB PHE A 1 3.860 0.784 -1.143 1.00 0.00 C ATOM 6 CG PHE A 1 4.726 0.103 -0.051 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.589 -0.949 -0.377 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.638 0.527 1.281 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.345 -1.571 0.614 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.393 -0.098 2.271 1.00 0.00 C ATOM 11 CZ PHE A 1 6.246 -1.146 1.936 1.00 0.00 C ATOM 0 H1 PHE A 1 1.048 1.210 -0.255 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.065 -0.474 -0.034 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.308 0.481 0.620 1.00 0.00 H new ATOM 0 HA PHE A 1 1.856 0.736 -2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.431 0.771 -2.071 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.736 1.829 -0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.669 -1.280 -1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.981 1.343 1.542 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.008 -2.383 0.357 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.317 0.230 3.297 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.832 -1.630 2.703 1.00 0.00 H new ATOM 21 N GLN A 2 2.465 -2.286 -1.426 1.00 0.00 N ATOM 22 CA GLN A 2 2.416 -3.663 -1.987 1.00 0.00 C ATOM 23 C GLN A 2 1.191 -4.003 -2.895 1.00 0.00 C ATOM 24 O GLN A 2 1.323 -4.855 -3.778 1.00 0.00 O ATOM 25 CB GLN A 2 2.608 -4.660 -0.806 1.00 0.00 C ATOM 26 CG GLN A 2 1.766 -4.431 0.481 1.00 0.00 C ATOM 27 CD GLN A 2 1.855 -5.543 1.532 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.031 -6.447 1.602 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.842 -5.519 2.396 1.00 0.00 N ATOM 0 H GLN A 2 2.408 -2.265 -0.408 1.00 0.00 H new ATOM 0 HA GLN A 2 3.231 -3.751 -2.706 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.390 -5.662 -1.175 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.661 -4.646 -0.524 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.083 -3.494 0.940 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.722 -4.308 0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.538 -4.775 2.354 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.913 -6.245 3.109 1.00 0.00 H new ATOM 38 N TRP A 3 0.024 -3.357 -2.704 1.00 0.00 N ATOM 39 CA TRP A 3 -1.182 -3.606 -3.538 1.00 0.00 C ATOM 40 C TRP A 3 -2.201 -2.426 -3.678 1.00 0.00 C ATOM 41 O TRP A 3 -3.374 -2.677 -3.962 1.00 0.00 O ATOM 42 CB TRP A 3 -1.840 -4.968 -3.151 1.00 0.00 C ATOM 43 CG TRP A 3 -1.982 -5.381 -1.679 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.336 -6.493 -1.119 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.695 -4.814 -0.646 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.672 -6.681 0.232 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.515 -5.623 0.505 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.449 -3.623 -0.568 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.122 -5.261 1.727 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.043 -3.289 0.645 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.883 -4.093 1.778 1.00 0.00 C ATOM 0 H TRP A 3 -0.115 -2.655 -1.978 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.810 -3.676 -4.560 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.840 -4.975 -3.584 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.271 -5.752 -3.650 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.657 -7.132 -1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.366 -7.423 0.861 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.562 -2.985 -1.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.000 -5.877 2.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.639 -2.391 0.713 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.355 -3.806 2.706 1.00 0.00 H new ATOM 62 N GLN A 4 -1.796 -1.142 -3.612 1.00 0.00 N ATOM 63 CA GLN A 4 -2.740 0.025 -3.695 1.00 0.00 C ATOM 64 C GLN A 4 -3.692 0.136 -4.944 1.00 0.00 C ATOM 65 O GLN A 4 -4.759 0.749 -4.861 1.00 0.00 O ATOM 66 CB GLN A 4 -1.959 1.335 -3.367 1.00 0.00 C ATOM 67 CG GLN A 4 -1.118 2.055 -4.457 1.00 0.00 C ATOM 68 CD GLN A 4 0.020 1.257 -5.096 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.131 1.163 -4.592 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.254 0.662 -6.227 1.00 0.00 N ATOM 0 H GLN A 4 -0.819 -0.871 -3.501 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.496 -0.168 -2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.686 2.057 -2.995 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.285 1.108 -2.541 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.794 2.375 -5.250 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.693 2.957 -4.016 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.184 0.748 -6.636 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.462 0.111 -6.700 1.00 0.00 H new ATOM 79 N ARG A 5 -3.323 -0.500 -6.071 1.00 0.00 N ATOM 80 CA ARG A 5 -4.251 -0.807 -7.193 1.00 0.00 C ATOM 81 C ARG A 5 -4.311 -2.324 -7.624 1.00 0.00 C ATOM 82 O ARG A 5 -4.645 -2.605 -8.778 1.00 0.00 O ATOM 83 CB ARG A 5 -3.887 0.186 -8.347 1.00 0.00 C ATOM 84 CG ARG A 5 -4.604 1.564 -8.325 1.00 0.00 C ATOM 85 CD ARG A 5 -6.100 1.572 -8.729 1.00 0.00 C ATOM 86 NE ARG A 5 -7.007 1.105 -7.638 1.00 0.00 N ATOM 87 CZ ARG A 5 -7.501 1.856 -6.652 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.333 3.152 -6.572 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.189 1.269 -5.716 1.00 0.00 N ATOM 0 H ARG A 5 -2.369 -0.820 -6.237 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.281 -0.655 -6.870 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.811 0.360 -8.321 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.108 -0.299 -9.298 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.520 1.976 -7.319 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.067 2.239 -8.992 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.385 2.582 -9.022 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.237 0.936 -9.604 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.273 0.120 -7.648 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.799 3.642 -7.289 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.736 3.671 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.338 0.261 -5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.579 1.817 -4.950 1.00 0.00 H new ATOM 103 N ASN A 6 -4.068 -3.313 -6.730 1.00 0.00 N ATOM 104 CA ASN A 6 -4.052 -4.766 -7.098 1.00 0.00 C ATOM 105 C ASN A 6 -4.623 -5.691 -5.965 1.00 0.00 C ATOM 106 O ASN A 6 -3.895 -6.499 -5.381 1.00 0.00 O ATOM 107 CB ASN A 6 -2.608 -5.191 -7.511 1.00 0.00 C ATOM 108 CG ASN A 6 -2.143 -4.746 -8.903 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.585 -5.260 -9.925 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.227 -3.814 -8.999 1.00 0.00 N ATOM 0 H ASN A 6 -3.879 -3.138 -5.743 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.720 -4.897 -7.950 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.910 -4.794 -6.774 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.543 -6.278 -7.459 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.889 -3.523 -9.917 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.852 -3.379 -8.156 1.00 0.00 H new ATOM 117 N ILE A 7 -5.945 -5.641 -5.707 1.00 0.00 N ATOM 118 CA ILE A 7 -6.645 -6.610 -4.784 1.00 0.00 C ATOM 119 C ILE A 7 -7.656 -7.572 -5.498 1.00 0.00 C ATOM 120 O ILE A 7 -7.970 -8.625 -4.942 1.00 0.00 O ATOM 121 CB ILE A 7 -7.309 -6.001 -3.482 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.293 -4.458 -3.285 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.822 -6.753 -2.214 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.995 -3.872 -2.712 1.00 0.00 C ATOM 0 H ILE A 7 -6.567 -4.944 -6.117 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.793 -7.195 -4.438 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.371 -6.177 -3.655 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.489 -3.986 -4.248 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.115 -4.186 -2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.290 -6.318 -1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.094 -7.806 -2.288 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.739 -6.663 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.095 -2.791 -2.617 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.802 -4.306 -1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.166 -4.102 -3.381 1.00 0.00 H new ATOM 136 N ARG A 8 -8.200 -7.243 -6.686 1.00 0.00 N ATOM 137 CA ARG A 8 -9.130 -8.152 -7.422 1.00 0.00 C ATOM 138 C ARG A 8 -8.393 -9.305 -8.185 1.00 0.00 C ATOM 139 O ARG A 8 -8.870 -10.441 -8.163 1.00 0.00 O ATOM 140 CB ARG A 8 -10.142 -7.390 -8.323 1.00 0.00 C ATOM 141 CG ARG A 8 -10.744 -6.055 -7.789 1.00 0.00 C ATOM 142 CD ARG A 8 -12.250 -5.832 -8.056 1.00 0.00 C ATOM 143 NE ARG A 8 -13.100 -6.372 -6.951 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.396 -5.732 -5.813 1.00 0.00 C ATOM 145 NH1 ARG A 8 -12.956 -4.533 -5.519 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.157 -6.331 -4.944 1.00 0.00 N ATOM 0 H ARG A 8 -8.019 -6.360 -7.163 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.724 -8.640 -6.650 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.649 -7.177 -9.271 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.970 -8.066 -8.539 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.576 -6.009 -6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.191 -5.228 -8.233 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.443 -4.766 -8.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.527 -6.312 -8.994 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.487 -7.307 -7.075 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.353 -4.036 -6.175 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.217 -4.097 -4.635 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.513 -7.267 -5.138 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.397 -5.865 -4.069 1.00 0.00 H new ATOM 160 N LYS A 9 -7.214 -9.044 -8.798 1.00 0.00 N ATOM 161 CA LYS A 9 -6.228 -10.115 -9.122 1.00 0.00 C ATOM 162 C LYS A 9 -5.630 -10.897 -7.896 1.00 0.00 C ATOM 163 O LYS A 9 -5.572 -12.128 -7.941 1.00 0.00 O ATOM 164 CB LYS A 9 -5.132 -9.595 -10.100 1.00 0.00 C ATOM 165 CG LYS A 9 -4.193 -8.453 -9.612 1.00 0.00 C ATOM 166 CD LYS A 9 -2.749 -8.517 -10.156 1.00 0.00 C ATOM 167 CE LYS A 9 -2.605 -8.121 -11.637 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.165 -8.130 -12.012 1.00 0.00 N ATOM 0 H LYS A 9 -6.919 -8.109 -9.079 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.812 -10.881 -9.632 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.507 -10.443 -10.381 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.630 -9.252 -11.007 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.631 -7.496 -9.898 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.156 -8.474 -8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.119 -7.861 -9.555 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.370 -9.531 -10.026 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.161 -8.816 -12.267 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.030 -7.131 -11.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.065 -7.863 -13.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.648 -7.450 -11.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.775 -9.083 -11.868 1.00 0.00 H new ATOM 182 N VAL A 10 -5.222 -10.216 -6.803 1.00 0.00 N ATOM 183 CA VAL A 10 -4.747 -10.887 -5.548 1.00 0.00 C ATOM 184 C VAL A 10 -5.989 -11.136 -4.616 1.00 0.00 C ATOM 185 O VAL A 10 -6.169 -10.476 -3.588 1.00 0.00 O ATOM 186 CB VAL A 10 -3.582 -10.060 -4.886 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.975 -10.761 -3.646 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.389 -9.736 -5.821 1.00 0.00 C ATOM 0 H VAL A 10 -5.208 -9.197 -6.753 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.308 -11.862 -5.759 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.090 -9.134 -4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.177 -10.144 -3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.750 -10.904 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.570 -11.730 -3.938 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.641 -9.165 -5.272 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.945 -10.665 -6.180 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.741 -9.151 -6.670 1.00 0.00 H new ATOM 198 N ARG A 11 -6.873 -12.075 -5.012 1.00 0.00 N ATOM 199 CA ARG A 11 -8.245 -12.178 -4.430 1.00 0.00 C ATOM 200 C ARG A 11 -8.333 -12.921 -3.059 1.00 0.00 C ATOM 201 O ARG A 11 -9.034 -12.493 -2.146 1.00 0.00 O ATOM 202 CB ARG A 11 -9.179 -12.794 -5.511 1.00 0.00 C ATOM 203 CG ARG A 11 -10.708 -12.634 -5.265 1.00 0.00 C ATOM 204 CD ARG A 11 -11.403 -13.799 -4.528 1.00 0.00 C ATOM 205 NE ARG A 11 -11.618 -14.951 -5.450 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.201 -16.104 -5.125 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.618 -16.392 -3.916 1.00 0.00 N ATOM 208 NH2 ARG A 11 -12.367 -16.996 -6.059 1.00 0.00 N ATOM 0 H ARG A 11 -6.671 -12.773 -5.728 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.573 -11.171 -4.171 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.937 -12.341 -6.472 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.954 -13.857 -5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.870 -11.721 -4.692 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.198 -12.497 -6.229 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.795 -14.114 -3.680 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.360 -13.464 -4.127 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.291 -14.848 -6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.503 -15.715 -3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.058 -17.293 -3.729 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.054 -16.803 -7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.810 -17.888 -5.839 1.00 0.00 H new