USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 GLU N :NH3+ -177:sc= 0 (180deg=-0.0161) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN :FLIP amide:sc= -5.17! C(o=-6!,f=-5.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 8.120 1.959 -4.662 1.00 0.00 N ATOM 8 CA GLU A 1 7.421 1.231 -3.617 1.00 0.00 C ATOM 9 C GLU A 1 8.382 0.405 -2.778 1.00 0.00 C ATOM 10 O GLU A 1 8.266 0.391 -1.558 1.00 0.00 O ATOM 11 CB GLU A 1 6.382 0.314 -4.274 1.00 0.00 C ATOM 12 CG GLU A 1 5.623 -0.487 -3.213 1.00 0.00 C ATOM 13 CD GLU A 1 4.907 0.452 -2.247 1.00 0.00 C ATOM 14 OE1 GLU A 1 4.083 1.225 -2.706 1.00 0.00 O ATOM 15 OE2 GLU A 1 5.194 0.383 -1.063 1.00 0.00 O ATOM 0 H1 GLU A 1 7.444 2.552 -5.184 1.00 0.00 H new ATOM 0 H2 GLU A 1 8.852 2.562 -4.235 1.00 0.00 H new ATOM 0 H3 GLU A 1 8.566 1.285 -5.316 1.00 0.00 H new ATOM 0 HA GLU A 1 6.935 1.945 -2.953 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.681 0.910 -4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.876 -0.367 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.899 -1.145 -3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.317 -1.124 -2.664 1.00 0.00 H new ATOM 22 N ARG A 2 9.305 -0.293 -3.430 1.00 0.00 N ATOM 23 CA ARG A 2 10.242 -1.146 -2.720 1.00 0.00 C ATOM 24 C ARG A 2 11.015 -0.320 -1.684 1.00 0.00 C ATOM 25 O ARG A 2 10.428 0.187 -0.729 1.00 0.00 O ATOM 26 CB ARG A 2 11.183 -1.795 -3.761 1.00 0.00 C ATOM 27 CG ARG A 2 12.111 -2.881 -3.197 1.00 0.00 C ATOM 28 CD ARG A 2 11.324 -4.129 -2.722 1.00 0.00 C ATOM 29 NE ARG A 2 10.474 -3.846 -1.572 1.00 0.00 N ATOM 30 CZ ARG A 2 9.696 -4.787 -1.047 1.00 0.00 C ATOM 31 NH1 ARG A 2 9.646 -5.972 -1.591 1.00 0.00 N ATOM 32 NH2 ARG A 2 8.981 -4.525 0.012 1.00 0.00 N ATOM 0 H ARG A 2 9.422 -0.283 -4.443 1.00 0.00 H new ATOM 0 HA ARG A 2 9.720 -1.934 -2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.578 -2.230 -4.556 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.793 -1.015 -4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.831 -3.175 -3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.681 -2.473 -2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.709 -4.501 -3.542 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.026 -4.922 -2.465 1.00 0.00 H new ATOM 0 HE ARG A 2 10.476 -2.911 -1.164 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.204 -6.177 -2.420 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.049 -6.694 -1.187 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.019 -3.598 0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.384 -5.247 0.415 1.00 0.00 H new ATOM 46 N PHE A 3 12.318 -0.172 -1.866 1.00 0.00 N ATOM 47 CA PHE A 3 13.108 0.619 -0.917 1.00 0.00 C ATOM 48 C PHE A 3 12.899 0.142 0.532 1.00 0.00 C ATOM 49 O PHE A 3 12.217 0.792 1.329 1.00 0.00 O ATOM 50 CB PHE A 3 12.745 2.111 -1.058 1.00 0.00 C ATOM 51 CG PHE A 3 13.219 2.662 -2.390 1.00 0.00 C ATOM 52 CD1 PHE A 3 12.725 2.153 -3.601 1.00 0.00 C ATOM 53 CD2 PHE A 3 14.162 3.701 -2.408 1.00 0.00 C ATOM 54 CE1 PHE A 3 13.175 2.683 -4.818 1.00 0.00 C ATOM 55 CE2 PHE A 3 14.607 4.227 -3.621 1.00 0.00 C ATOM 56 CZ PHE A 3 14.115 3.720 -4.827 1.00 0.00 C ATOM 0 H PHE A 3 12.846 -0.575 -2.640 1.00 0.00 H new ATOM 0 HA PHE A 3 14.163 0.482 -1.152 1.00 0.00 H new ATOM 0 HB2 PHE A 3 11.666 2.236 -0.972 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.197 2.678 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 3 11.999 1.354 -3.595 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.545 4.095 -1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 3 12.796 2.291 -5.750 1.00 0.00 H new ATOM 0 HE2 PHE A 3 15.333 5.027 -3.628 1.00 0.00 H new ATOM 0 HZ PHE A 3 14.460 4.128 -5.765 1.00 0.00 H new ATOM 66 N TYR A 4 13.491 -1.012 0.859 1.00 0.00 N ATOM 67 CA TYR A 4 13.368 -1.612 2.200 1.00 0.00 C ATOM 68 C TYR A 4 14.713 -1.646 2.916 1.00 0.00 C ATOM 69 O TYR A 4 15.746 -1.390 2.309 1.00 0.00 O ATOM 70 CB TYR A 4 12.843 -3.043 2.035 1.00 0.00 C ATOM 71 CG TYR A 4 13.831 -3.824 1.204 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.066 -4.210 1.733 1.00 0.00 C ATOM 73 CD2 TYR A 4 13.548 -4.056 -0.133 1.00 0.00 C ATOM 74 CE1 TYR A 4 16.008 -4.844 0.924 1.00 0.00 C ATOM 75 CE2 TYR A 4 14.476 -4.697 -0.951 1.00 0.00 C ATOM 76 CZ TYR A 4 15.715 -5.092 -0.425 1.00 0.00 C ATOM 77 OH TYR A 4 16.641 -5.720 -1.232 1.00 0.00 O ATOM 0 H TYR A 4 14.064 -1.554 0.212 1.00 0.00 H new ATOM 0 HA TYR A 4 12.685 -1.011 2.800 1.00 0.00 H new ATOM 0 HB2 TYR A 4 12.713 -3.513 3.010 1.00 0.00 H new ATOM 0 HB3 TYR A 4 11.866 -3.034 1.552 1.00 0.00 H new ATOM 0 HD1 TYR A 4 15.291 -4.017 2.771 1.00 0.00 H new ATOM 0 HD2 TYR A 4 12.601 -3.738 -0.544 1.00 0.00 H new ATOM 0 HE1 TYR A 4 16.961 -5.143 1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 4 14.242 -4.889 -1.988 1.00 0.00 H new ATOM 0 HH TYR A 4 16.276 -5.814 -2.137 1.00 0.00 H new ATOM 87 N GLU A 5 14.656 -1.987 4.209 1.00 0.00 N ATOM 88 CA GLU A 5 15.828 -2.104 5.098 1.00 0.00 C ATOM 89 C GLU A 5 17.161 -1.848 4.401 1.00 0.00 C ATOM 90 O GLU A 5 17.952 -1.036 4.874 1.00 0.00 O ATOM 91 CB GLU A 5 15.836 -3.491 5.759 1.00 0.00 C ATOM 92 CG GLU A 5 17.024 -3.617 6.723 1.00 0.00 C ATOM 93 CD GLU A 5 17.004 -4.987 7.393 1.00 0.00 C ATOM 94 OE1 GLU A 5 16.026 -5.286 8.058 1.00 0.00 O ATOM 95 OE2 GLU A 5 17.968 -5.718 7.231 1.00 0.00 O ATOM 0 H GLU A 5 13.776 -2.195 4.681 1.00 0.00 H new ATOM 0 HA GLU A 5 15.727 -1.321 5.849 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.903 -3.649 6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 5 15.896 -4.265 4.994 1.00 0.00 H new ATOM 0 HG2 GLU A 5 17.960 -3.481 6.181 1.00 0.00 H new ATOM 0 HG3 GLU A 5 16.976 -2.832 7.478 1.00 0.00 H new ATOM 102 N LYS A 6 17.412 -2.521 3.289 1.00 0.00 N ATOM 103 CA LYS A 6 18.668 -2.325 2.559 1.00 0.00 C ATOM 104 C LYS A 6 18.432 -2.238 1.052 1.00 0.00 C ATOM 105 O LYS A 6 17.440 -2.743 0.535 1.00 0.00 O ATOM 106 CB LYS A 6 19.614 -3.478 2.887 1.00 0.00 C ATOM 107 CG LYS A 6 20.972 -3.223 2.238 1.00 0.00 C ATOM 108 CD LYS A 6 21.981 -4.332 2.592 1.00 0.00 C ATOM 109 CE LYS A 6 21.543 -5.702 2.049 1.00 0.00 C ATOM 110 NZ LYS A 6 22.587 -6.712 2.377 1.00 0.00 N ATOM 0 H LYS A 6 16.776 -3.200 2.871 1.00 0.00 H new ATOM 0 HA LYS A 6 19.113 -1.380 2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 6 19.727 -3.573 3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.197 -4.418 2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 6 20.855 -3.167 1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 6 21.359 -2.258 2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.959 -4.076 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.092 -4.389 3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 6 20.588 -5.992 2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 6 21.396 -5.650 0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.297 -7.642 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 23.489 -6.434 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.705 -6.766 3.409 1.00 0.00 H new ATOM 154 N VAL A 9 18.958 1.102 3.699 1.00 0.00 N ATOM 155 CA VAL A 9 20.357 1.532 3.860 1.00 0.00 C ATOM 156 C VAL A 9 21.123 1.159 2.586 1.00 0.00 C ATOM 157 O VAL A 9 21.447 -0.001 2.391 1.00 0.00 O ATOM 158 CB VAL A 9 21.030 0.875 5.095 1.00 0.00 C ATOM 159 CG1 VAL A 9 21.123 -0.657 4.997 1.00 0.00 C ATOM 160 CG2 VAL A 9 22.435 1.457 5.263 1.00 0.00 C ATOM 0 HA VAL A 9 20.376 2.610 4.023 1.00 0.00 H new ATOM 0 HB VAL A 9 20.402 1.097 5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 9 21.604 -1.050 5.893 1.00 0.00 H new ATOM 0 HG12 VAL A 9 20.121 -1.077 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 9 21.710 -0.931 4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 9 22.916 1.002 6.128 1.00 0.00 H new ATOM 0 HG22 VAL A 9 23.024 1.250 4.369 1.00 0.00 H new ATOM 0 HG23 VAL A 9 22.367 2.535 5.411 1.00 0.00 H new ATOM 170 N GLN A 10 15.513 2.287 3.899 1.00 0.00 N ATOM 171 CA GLN A 10 16.551 1.421 3.353 1.00 0.00 C ATOM 172 C GLN A 10 17.961 1.995 3.550 1.00 0.00 C ATOM 173 O GLN A 10 18.150 3.211 3.549 1.00 0.00 O ATOM 174 CB GLN A 10 16.243 1.189 1.854 1.00 0.00 C ATOM 175 CG GLN A 10 16.224 2.507 1.056 1.00 0.00 C ATOM 176 CD GLN A 10 17.599 3.158 1.016 1.00 0.00 C ATOM 177 OE1 GLN A 10 17.754 4.370 1.476 1.00 0.00 O flip ATOM 178 NE2 GLN A 10 18.556 2.550 0.536 1.00 0.00 N flip ATOM 0 HA GLN A 10 16.542 0.474 3.892 1.00 0.00 H new ATOM 0 HB2 GLN A 10 16.991 0.520 1.430 1.00 0.00 H new ATOM 0 HB3 GLN A 10 15.278 0.692 1.755 1.00 0.00 H new ATOM 0 HG2 GLN A 10 15.883 2.312 0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 10 15.508 3.195 1.506 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.431 1.603 0.178 1.00 0.00 H new ATOM 0 HE22 GLN A 10 19.474 2.993 0.497 1.00 0.00 H new ATOM 187 N LYS A 11 12.839 3.389 3.766 1.00 0.00 N ATOM 188 CA LYS A 11 13.419 2.808 4.982 1.00 0.00 C ATOM 189 C LYS A 11 14.442 1.782 4.530 1.00 0.00 C ATOM 190 O LYS A 11 14.252 0.568 4.691 1.00 0.00 O ATOM 191 CB LYS A 11 12.379 2.134 5.904 1.00 0.00 C ATOM 192 CG LYS A 11 11.412 3.141 6.570 1.00 0.00 C ATOM 193 CD LYS A 11 10.566 3.909 5.554 1.00 0.00 C ATOM 194 CE LYS A 11 9.597 4.829 6.296 1.00 0.00 C ATOM 195 NZ LYS A 11 8.774 5.583 5.308 1.00 0.00 N ATOM 0 HA LYS A 11 13.860 3.609 5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.801 1.414 5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.900 1.573 6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.753 2.607 7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.986 3.849 7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.209 4.494 4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.013 3.213 4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.952 4.243 6.951 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.150 5.522 6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.114 6.209 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.397 6.153 4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.236 4.914 4.721 1.00 0.00 H new ATOM 209 N PHE A 12 11.118 4.916 1.930 1.00 0.00 N ATOM 210 CA PHE A 12 12.582 5.060 2.020 1.00 0.00 C ATOM 211 C PHE A 12 13.164 4.616 3.356 1.00 0.00 C ATOM 212 O PHE A 12 13.961 5.333 3.962 1.00 0.00 O ATOM 213 CB PHE A 12 12.993 6.515 1.752 1.00 0.00 C ATOM 214 CG PHE A 12 12.693 6.962 0.321 1.00 0.00 C ATOM 215 CD1 PHE A 12 12.176 6.084 -0.664 1.00 0.00 C ATOM 216 CD2 PHE A 12 12.979 8.289 -0.028 1.00 0.00 C ATOM 217 CE1 PHE A 12 11.955 6.546 -1.961 1.00 0.00 C ATOM 218 CE2 PHE A 12 12.754 8.742 -1.331 1.00 0.00 C ATOM 219 CZ PHE A 12 12.244 7.873 -2.297 1.00 0.00 C ATOM 0 HA PHE A 12 12.990 4.396 1.258 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.470 7.170 2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.059 6.628 1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.953 5.058 -0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.376 8.966 0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.559 5.876 -2.710 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.975 9.767 -1.591 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.073 8.225 -3.304 1.00 0.00 H new ATOM 229 N ILE A 13 8.552 3.815 -0.005 1.00 0.00 N ATOM 230 CA ILE A 13 9.013 3.795 1.401 1.00 0.00 C ATOM 231 C ILE A 13 10.549 3.796 1.475 1.00 0.00 C ATOM 232 O ILE A 13 11.205 2.839 1.107 1.00 0.00 O ATOM 233 CB ILE A 13 8.394 2.603 2.154 1.00 0.00 C ATOM 234 CG1 ILE A 13 8.768 1.278 1.499 1.00 0.00 C ATOM 235 CG2 ILE A 13 6.870 2.741 2.146 1.00 0.00 C ATOM 236 CD1 ILE A 13 8.137 0.133 2.289 1.00 0.00 C ATOM 0 HA ILE A 13 8.672 4.705 1.895 1.00 0.00 H new ATOM 0 HB ILE A 13 8.779 2.608 3.174 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.421 1.258 0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.852 1.164 1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.426 1.900 2.678 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.586 3.672 2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.511 2.750 1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.401 -0.818 1.825 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.506 0.152 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.053 0.247 2.292 1.00 0.00 H new