USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.13 (180deg=-0.13) USER MOD Single : A 29 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.083) USER MOD Single : A 34 GLN : amide:sc= 1 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.501 -1.512 -0.296 1.00 0.00 N ATOM 59 CA TYR A 27 8.399 -0.296 -1.172 1.00 0.00 C ATOM 60 C TYR A 27 9.223 0.793 -0.472 1.00 0.00 C ATOM 61 O TYR A 27 10.203 1.301 -0.983 1.00 0.00 O ATOM 62 CB TYR A 27 6.901 0.099 -1.293 1.00 0.00 C ATOM 63 CG TYR A 27 6.675 0.975 -2.540 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.766 0.414 -3.801 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.373 2.321 -2.430 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.560 1.183 -4.929 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.167 3.087 -3.562 1.00 0.00 C ATOM 68 CZ TYR A 27 6.259 2.522 -4.816 1.00 0.00 C ATOM 69 OH TYR A 27 6.047 3.288 -5.943 1.00 0.00 O ATOM 0 HA TYR A 27 8.776 -0.458 -2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.286 -0.799 -1.355 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.588 0.639 -0.400 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.000 -0.635 -3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.298 2.776 -1.453 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.635 0.731 -5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.932 4.137 -3.463 1.00 0.00 H new ATOM 0 HH TYR A 27 5.845 4.210 -5.679 1.00 0.00 H new ATOM 79 N LYS A 28 8.785 1.121 0.714 1.00 0.00 N ATOM 80 CA LYS A 28 9.479 2.159 1.533 1.00 0.00 C ATOM 81 C LYS A 28 10.948 1.735 1.646 1.00 0.00 C ATOM 82 O LYS A 28 11.879 2.485 1.421 1.00 0.00 O ATOM 83 CB LYS A 28 8.846 2.224 2.944 1.00 0.00 C ATOM 84 CG LYS A 28 9.427 3.437 3.694 1.00 0.00 C ATOM 85 CD LYS A 28 8.753 4.724 3.182 1.00 0.00 C ATOM 86 CE LYS A 28 9.598 5.923 3.583 1.00 0.00 C ATOM 87 NZ LYS A 28 10.858 5.865 2.784 1.00 0.00 N ATOM 0 H LYS A 28 7.964 0.708 1.157 1.00 0.00 H new ATOM 0 HA LYS A 28 9.390 3.142 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.762 2.311 2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.054 1.306 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.263 3.329 4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.505 3.492 3.541 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.645 4.686 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.750 4.815 3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.063 6.852 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.818 5.898 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.464 6.673 3.032 1.00 0.00 H new ATOM 99 N ASN A 29 11.103 0.484 1.995 1.00 0.00 N ATOM 100 CA ASN A 29 12.470 -0.096 2.158 1.00 0.00 C ATOM 101 C ASN A 29 13.252 -0.215 0.873 1.00 0.00 C ATOM 102 O ASN A 29 14.374 -0.662 0.881 1.00 0.00 O ATOM 103 CB ASN A 29 12.364 -1.492 2.809 1.00 0.00 C ATOM 104 CG ASN A 29 11.741 -1.417 4.203 1.00 0.00 C ATOM 105 OD1 ASN A 29 11.577 -2.417 4.862 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.365 -0.286 4.726 1.00 0.00 N ATOM 0 H ASN A 29 10.337 -0.165 2.175 1.00 0.00 H new ATOM 0 HA ASN A 29 13.017 0.603 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.763 -2.145 2.176 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.356 -1.939 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.950 -0.268 5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.485 0.582 4.204 1.00 0.00 H new ATOM 113 N LEU A 30 12.620 0.176 -0.190 1.00 0.00 N ATOM 114 CA LEU A 30 13.232 0.145 -1.538 1.00 0.00 C ATOM 115 C LEU A 30 13.615 1.622 -1.792 1.00 0.00 C ATOM 116 O LEU A 30 14.772 1.967 -1.936 1.00 0.00 O ATOM 117 CB LEU A 30 12.168 -0.432 -2.528 1.00 0.00 C ATOM 118 CG LEU A 30 12.313 0.175 -3.921 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.696 -0.145 -4.532 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.230 -0.386 -4.848 1.00 0.00 C ATOM 0 H LEU A 30 11.664 0.531 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 30 14.113 -0.486 -1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.276 -1.515 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.167 -0.232 -2.145 1.00 0.00 H new ATOM 0 HG LEU A 30 12.210 1.256 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.768 0.301 -5.524 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.479 0.263 -3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.818 -1.225 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.339 0.051 -5.841 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.334 -1.469 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.246 -0.140 -4.449 1.00 0.00 H new ATOM 132 N LEU A 31 12.616 2.470 -1.834 1.00 0.00 N ATOM 133 CA LEU A 31 12.871 3.934 -2.070 1.00 0.00 C ATOM 134 C LEU A 31 13.944 4.422 -1.094 1.00 0.00 C ATOM 135 O LEU A 31 14.814 5.206 -1.424 1.00 0.00 O ATOM 136 CB LEU A 31 11.556 4.728 -1.862 1.00 0.00 C ATOM 137 CG LEU A 31 10.531 4.393 -2.984 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.203 5.124 -2.684 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.043 4.902 -4.360 1.00 0.00 C ATOM 0 H LEU A 31 11.635 2.216 -1.716 1.00 0.00 H new ATOM 0 HA LEU A 31 13.219 4.090 -3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.129 4.487 -0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.767 5.797 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 31 10.394 3.312 -3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.478 4.896 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.815 4.793 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.378 6.199 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.313 4.659 -5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.182 5.982 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.993 4.422 -4.595 1.00 0.00 H new ATOM 151 N GLU A 32 13.829 3.931 0.110 1.00 0.00 N ATOM 152 CA GLU A 32 14.793 4.290 1.191 1.00 0.00 C ATOM 153 C GLU A 32 15.806 3.151 1.369 1.00 0.00 C ATOM 154 O GLU A 32 16.229 2.869 2.471 1.00 0.00 O ATOM 155 CB GLU A 32 13.993 4.537 2.492 1.00 0.00 C ATOM 156 CG GLU A 32 13.182 5.837 2.317 1.00 0.00 C ATOM 157 CD GLU A 32 12.048 5.911 3.331 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.265 6.001 4.524 1.00 0.00 O ATOM 0 H GLU A 32 13.094 3.284 0.396 1.00 0.00 H new ATOM 0 HA GLU A 32 15.346 5.194 0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.328 3.698 2.695 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.668 4.621 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.839 6.699 2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.775 5.883 1.307 1.00 0.00 H new ATOM 165 N ARG A 33 16.174 2.518 0.281 1.00 0.00 N ATOM 166 CA ARG A 33 17.170 1.393 0.358 1.00 0.00 C ATOM 167 C ARG A 33 18.526 1.942 -0.059 1.00 0.00 C ATOM 168 O ARG A 33 19.558 1.372 0.225 1.00 0.00 O ATOM 169 CB ARG A 33 16.722 0.239 -0.582 1.00 0.00 C ATOM 170 CG ARG A 33 17.050 0.375 -2.100 1.00 0.00 C ATOM 171 CD ARG A 33 18.354 -0.381 -2.431 1.00 0.00 C ATOM 172 NE ARG A 33 18.061 -1.849 -2.231 1.00 0.00 N ATOM 173 CZ ARG A 33 18.390 -2.794 -3.079 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.037 -2.497 -4.174 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.056 -4.021 -2.783 1.00 0.00 N ATOM 0 H ARG A 33 15.831 2.728 -0.656 1.00 0.00 H new ATOM 0 HA ARG A 33 17.234 0.994 1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.177 -0.684 -0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 15.643 0.123 -0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.228 -0.024 -2.695 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.153 1.427 -2.365 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.667 -0.184 -3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.167 -0.056 -1.782 1.00 0.00 H new ATOM 0 HE ARG A 33 17.574 -2.124 -1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.288 -1.528 -4.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.292 -3.234 -4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.556 -4.218 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.295 -4.782 -3.419 1.00 0.00 H new ATOM 189 N GLN A 34 18.471 3.053 -0.747 1.00 0.00 N ATOM 190 CA GLN A 34 19.695 3.768 -1.249 1.00 0.00 C ATOM 191 C GLN A 34 20.855 3.659 -0.242 1.00 0.00 C ATOM 192 O GLN A 34 22.009 3.535 -0.600 1.00 0.00 O ATOM 193 CB GLN A 34 19.335 5.250 -1.483 1.00 0.00 C ATOM 194 CG GLN A 34 18.242 5.376 -2.577 1.00 0.00 C ATOM 195 CD GLN A 34 17.832 6.844 -2.692 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.629 7.702 -3.003 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.603 7.184 -2.447 1.00 0.00 N ATOM 0 H GLN A 34 17.596 3.515 -0.993 1.00 0.00 H new ATOM 0 HA GLN A 34 20.023 3.306 -2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.981 5.696 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.225 5.804 -1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.620 5.013 -3.533 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.379 4.761 -2.322 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.920 6.474 -2.184 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.321 8.162 -2.518 1.00 0.00 H new