USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0948) USER MOD Single : A 18 ASN : amide:sc= -8.2! C(o=-8.2!,f=-3.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.839 0.909 6.145 1.00 0.00 N ATOM 60 CA LEU A 5 8.874 1.756 4.923 1.00 0.00 C ATOM 61 C LEU A 5 10.264 2.379 4.786 1.00 0.00 C ATOM 62 O LEU A 5 10.684 2.756 3.710 1.00 0.00 O ATOM 63 CB LEU A 5 7.829 2.875 5.030 1.00 0.00 C ATOM 64 CG LEU A 5 6.414 2.299 4.902 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.091 2.054 3.426 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.317 0.978 5.670 1.00 0.00 C ATOM 0 HA LEU A 5 8.652 1.140 4.052 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.934 3.389 5.985 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.999 3.616 4.249 1.00 0.00 H new ATOM 0 HG LEU A 5 5.701 3.010 5.319 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.085 1.645 3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.149 2.995 2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.809 1.347 3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.309 0.575 5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.033 0.266 5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.540 1.152 6.723 1.00 0.00 H new ATOM 78 N ALA A 6 10.983 2.487 5.870 1.00 0.00 N ATOM 79 CA ALA A 6 12.351 3.087 5.798 1.00 0.00 C ATOM 80 C ALA A 6 13.366 2.000 5.440 1.00 0.00 C ATOM 81 O ALA A 6 14.313 2.238 4.718 1.00 0.00 O ATOM 82 CB ALA A 6 12.729 3.714 7.146 1.00 0.00 C ATOM 0 H ALA A 6 10.687 2.188 6.799 1.00 0.00 H new ATOM 0 HA ALA A 6 12.356 3.863 5.033 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.727 4.147 7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.011 4.495 7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.718 2.947 7.920 1.00 0.00 H new ATOM 105 N LYS A 8 12.824 -0.515 3.583 1.00 0.00 N ATOM 106 CA LYS A 8 12.636 -0.886 2.151 1.00 0.00 C ATOM 107 C LYS A 8 13.110 0.257 1.248 1.00 0.00 C ATOM 108 O LYS A 8 13.559 0.033 0.141 1.00 0.00 O ATOM 109 CB LYS A 8 11.157 -1.175 1.881 1.00 0.00 C ATOM 110 CG LYS A 8 10.793 -2.552 2.441 1.00 0.00 C ATOM 111 CD LYS A 8 9.345 -2.884 2.077 1.00 0.00 C ATOM 112 CE LYS A 8 9.002 -4.289 2.575 1.00 0.00 C ATOM 113 NZ LYS A 8 8.856 -4.268 4.058 1.00 0.00 N1+ ATOM 0 HA LYS A 8 13.223 -1.779 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.536 -0.408 2.343 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.959 -1.143 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.464 -3.310 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.918 -2.561 3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.670 -2.154 2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.208 -2.826 0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.077 -4.635 2.113 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.785 -4.990 2.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.444 -5.167 4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.790 -4.139 4.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.232 -3.483 4.334 1.00 0.00 H new ATOM 127 N ALA A 9 13.021 1.481 1.702 1.00 0.00 N ATOM 128 CA ALA A 9 13.476 2.618 0.855 1.00 0.00 C ATOM 129 C ALA A 9 15.005 2.640 0.820 1.00 0.00 C ATOM 130 O ALA A 9 15.609 2.837 -0.215 1.00 0.00 O ATOM 131 CB ALA A 9 12.958 3.934 1.437 1.00 0.00 C ATOM 0 H ALA A 9 12.654 1.739 2.618 1.00 0.00 H new ATOM 0 HA ALA A 9 13.088 2.497 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.293 4.764 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.868 3.916 1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.343 4.061 2.449 1.00 0.00 H new ATOM 137 N ALA A 10 15.636 2.437 1.945 1.00 0.00 N ATOM 138 CA ALA A 10 17.126 2.443 1.975 1.00 0.00 C ATOM 139 C ALA A 10 17.651 1.267 1.150 1.00 0.00 C ATOM 140 O ALA A 10 18.665 1.365 0.486 1.00 0.00 O ATOM 141 CB ALA A 10 17.609 2.306 3.420 1.00 0.00 C ATOM 0 H ALA A 10 15.184 2.267 2.844 1.00 0.00 H new ATOM 0 HA ALA A 10 17.496 3.379 1.557 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.699 2.310 3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.231 3.141 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.242 1.369 3.839 1.00 0.00 H new ATOM 164 N PHE A 12 16.037 -0.384 -1.493 1.00 0.00 N ATOM 165 CA PHE A 12 15.823 -0.104 -2.965 1.00 0.00 C ATOM 166 C PHE A 12 16.998 0.744 -3.452 1.00 0.00 C ATOM 167 O PHE A 12 17.401 0.671 -4.596 1.00 0.00 O ATOM 168 CB PHE A 12 14.496 0.653 -3.253 1.00 0.00 C ATOM 169 CG PHE A 12 14.449 1.026 -4.735 1.00 0.00 C ATOM 170 CD1 PHE A 12 14.553 0.030 -5.725 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.295 2.370 -5.127 1.00 0.00 C ATOM 172 CE1 PHE A 12 14.506 0.377 -7.081 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.249 2.708 -6.484 1.00 0.00 C ATOM 174 CZ PHE A 12 14.352 1.713 -7.460 1.00 0.00 C ATOM 0 HA PHE A 12 15.760 -1.059 -3.487 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.642 0.027 -2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.432 1.550 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.669 -1.005 -5.438 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.212 3.143 -4.377 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.589 -0.391 -7.836 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.134 3.741 -6.778 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.313 1.977 -8.507 1.00 0.00 H new ATOM 184 N ALA A 13 17.559 1.544 -2.583 1.00 0.00 N ATOM 185 CA ALA A 13 18.724 2.391 -2.996 1.00 0.00 C ATOM 186 C ALA A 13 19.909 1.486 -3.355 1.00 0.00 C ATOM 187 O ALA A 13 20.441 1.553 -4.446 1.00 0.00 O ATOM 188 CB ALA A 13 19.135 3.335 -1.857 1.00 0.00 C ATOM 0 H ALA A 13 17.266 1.649 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 13 18.434 2.988 -3.861 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.982 3.942 -2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.298 3.985 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.417 2.749 -0.982 1.00 0.00 H new ATOM 194 N ARG A 14 20.334 0.641 -2.449 1.00 0.00 N ATOM 195 CA ARG A 14 21.486 -0.258 -2.753 1.00 0.00 C ATOM 196 C ARG A 14 21.298 -0.888 -4.138 1.00 0.00 C ATOM 197 O ARG A 14 22.235 -1.003 -4.903 1.00 0.00 O ATOM 198 CB ARG A 14 21.570 -1.365 -1.694 1.00 0.00 C ATOM 199 CG ARG A 14 22.273 -0.829 -0.443 1.00 0.00 C ATOM 200 CD ARG A 14 21.523 0.394 0.086 1.00 0.00 C ATOM 201 NE ARG A 14 22.159 0.855 1.353 1.00 0.00 N ATOM 202 CZ ARG A 14 22.313 0.023 2.346 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.448 -0.937 2.531 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 23.331 0.149 3.153 1.00 0.00 N ATOM 0 H ARG A 14 19.934 0.536 -1.516 1.00 0.00 H new ATOM 0 HA ARG A 14 22.408 0.324 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.570 -1.715 -1.439 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.115 -2.221 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.312 -1.603 0.323 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.303 -0.562 -0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.541 1.194 -0.655 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.476 0.145 0.261 1.00 0.00 H new ATOM 0 HE ARG A 14 22.474 1.821 1.444 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.653 -1.036 1.900 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.567 -1.588 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.007 0.899 3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.450 -0.502 3.929 1.00 0.00 H new ATOM 235 N LEU A 16 19.739 0.401 -6.582 1.00 0.00 N ATOM 236 CA LEU A 16 19.899 1.495 -7.579 1.00 0.00 C ATOM 237 C LEU A 16 21.375 1.610 -7.970 1.00 0.00 C ATOM 238 O LEU A 16 21.719 1.649 -9.134 1.00 0.00 O ATOM 239 CB LEU A 16 19.424 2.815 -6.964 1.00 0.00 C ATOM 240 CG LEU A 16 19.514 3.932 -8.006 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.754 5.162 -7.505 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.981 4.303 -8.237 1.00 0.00 C ATOM 0 HA LEU A 16 19.305 1.275 -8.466 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.397 2.715 -6.612 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.035 3.064 -6.096 1.00 0.00 H new ATOM 0 HG LEU A 16 19.074 3.587 -8.942 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.819 5.957 -8.248 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.708 4.902 -7.342 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.193 5.504 -6.568 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.043 5.099 -8.979 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.421 4.646 -7.301 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.525 3.429 -8.596 1.00 0.00 H new ATOM 254 N ALA A 17 22.248 1.670 -7.001 1.00 0.00 N ATOM 255 CA ALA A 17 23.702 1.786 -7.307 1.00 0.00 C ATOM 256 C ALA A 17 24.120 0.679 -8.279 1.00 0.00 C ATOM 257 O ALA A 17 25.012 0.855 -9.084 1.00 0.00 O ATOM 258 CB ALA A 17 24.507 1.651 -6.013 1.00 0.00 C ATOM 0 H ALA A 17 22.016 1.644 -6.008 1.00 0.00 H new ATOM 0 HA ALA A 17 23.895 2.758 -7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.571 1.736 -6.236 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.217 2.441 -5.320 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.307 0.680 -5.560 1.00 0.00 H new ATOM 264 N ASN A 18 23.487 -0.461 -8.210 1.00 0.00 N ATOM 265 CA ASN A 18 23.867 -1.573 -9.140 1.00 0.00 C ATOM 266 C ASN A 18 23.485 -1.191 -10.573 1.00 0.00 C ATOM 267 O ASN A 18 23.977 -1.759 -11.527 1.00 0.00 O ATOM 268 CB ASN A 18 23.142 -2.869 -8.750 1.00 0.00 C ATOM 269 CG ASN A 18 23.014 -2.953 -7.226 1.00 0.00 C ATOM 270 OD1 ASN A 18 22.343 -3.825 -6.711 1.00 0.00 O ATOM 271 ND2 ASN A 18 23.639 -2.084 -6.480 1.00 0.00 N ATOM 0 H ASN A 18 22.731 -0.673 -7.559 1.00 0.00 H new ATOM 0 HA ASN A 18 24.943 -1.736 -9.073 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.154 -2.896 -9.209 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.692 -3.732 -9.126 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.564 -2.137 -5.464 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.202 -1.352 -6.913 1.00 0.00 H new ATOM 278 N TYR A 19 22.616 -0.231 -10.734 1.00 0.00 N ATOM 279 CA TYR A 19 22.210 0.185 -12.103 1.00 0.00 C ATOM 280 C TYR A 19 23.210 1.211 -12.641 1.00 0.00 C ATOM 281 O TYR A 19 23.582 1.174 -13.797 1.00 0.00 O ATOM 282 CB TYR A 19 20.814 0.808 -12.045 1.00 0.00 C ATOM 283 CG TYR A 19 20.640 1.767 -13.195 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.814 1.322 -14.509 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.305 3.103 -12.946 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.652 2.212 -15.578 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.143 3.994 -14.013 1.00 0.00 C ATOM 288 CZ TYR A 19 20.317 3.550 -15.329 1.00 0.00 C ATOM 289 OH TYR A 19 20.158 4.428 -16.381 1.00 0.00 O ATOM 0 H TYR A 19 22.170 0.283 -9.974 1.00 0.00 H new ATOM 0 HA TYR A 19 22.195 -0.683 -12.763 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.054 0.028 -12.091 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.677 1.331 -11.098 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.074 0.291 -14.700 1.00 0.00 H new ATOM 0 HD2 TYR A 19 20.172 3.446 -11.931 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.785 1.868 -16.593 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.884 5.025 -13.821 1.00 0.00 H new ATOM 0 HH TYR A 19 19.926 5.315 -16.035 1.00 0.00 H new