USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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+ 158:sc= -0.102 (180deg=-0.745) USER MOD Single : A 18 ASN :FLIP amide:sc= -5.36! C(o=-9.2!,f=-5.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.798 1.089 6.119 1.00 0.00 N ATOM 60 CA LEU A 5 8.869 1.796 4.811 1.00 0.00 C ATOM 61 C LEU A 5 10.304 2.270 4.576 1.00 0.00 C ATOM 62 O LEU A 5 10.722 2.493 3.455 1.00 0.00 O ATOM 63 CB LEU A 5 7.931 3.009 4.820 1.00 0.00 C ATOM 64 CG LEU A 5 6.469 2.550 4.776 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.077 2.217 3.334 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.291 1.306 5.650 1.00 0.00 C ATOM 0 HA LEU A 5 8.566 1.115 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.105 3.606 5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.144 3.649 3.964 1.00 0.00 H new ATOM 0 HG LEU A 5 5.832 3.351 5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.037 1.891 3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.197 3.103 2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.718 1.419 2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.250 0.983 5.616 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.932 0.506 5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.564 1.542 6.679 1.00 0.00 H new ATOM 78 N ALA A 6 11.065 2.421 5.625 1.00 0.00 N ATOM 79 CA ALA A 6 12.478 2.876 5.457 1.00 0.00 C ATOM 80 C ALA A 6 13.362 1.669 5.142 1.00 0.00 C ATOM 81 O ALA A 6 14.305 1.761 4.383 1.00 0.00 O ATOM 82 CB ALA A 6 12.976 3.553 6.742 1.00 0.00 C ATOM 0 H ALA A 6 10.773 2.250 6.587 1.00 0.00 H new ATOM 0 HA ALA A 6 12.526 3.595 4.639 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.007 3.879 6.605 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.349 4.416 6.965 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.926 2.845 7.569 1.00 0.00 H new ATOM 105 N LYS A 8 12.513 -0.874 3.442 1.00 0.00 N ATOM 106 CA LYS A 8 12.263 -1.283 2.033 1.00 0.00 C ATOM 107 C LYS A 8 12.888 -0.258 1.081 1.00 0.00 C ATOM 108 O LYS A 8 13.321 -0.596 -0.001 1.00 0.00 O ATOM 109 CB LYS A 8 10.753 -1.383 1.786 1.00 0.00 C ATOM 110 CG LYS A 8 10.204 -2.610 2.516 1.00 0.00 C ATOM 111 CD LYS A 8 8.677 -2.630 2.413 1.00 0.00 C ATOM 112 CE LYS A 8 8.134 -3.870 3.129 1.00 0.00 C ATOM 113 NZ LYS A 8 8.577 -3.856 4.552 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.716 -2.257 1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.254 -0.481 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.552 -1.460 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.619 -3.520 2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.507 -2.589 3.563 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.260 -1.727 2.859 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.372 -2.638 1.366 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.045 -3.886 3.076 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.491 -4.774 2.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.940 -4.450 5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.546 -4.227 4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.554 -2.881 4.913 1.00 0.00 H new ATOM 127 N ALA A 9 12.955 0.987 1.476 1.00 0.00 N ATOM 128 CA ALA A 9 13.569 2.013 0.588 1.00 0.00 C ATOM 129 C ALA A 9 15.085 1.985 0.772 1.00 0.00 C ATOM 130 O ALA A 9 15.835 2.368 -0.104 1.00 0.00 O ATOM 131 CB ALA A 9 13.033 3.397 0.961 1.00 0.00 C ATOM 0 H ALA A 9 12.612 1.335 2.372 1.00 0.00 H new ATOM 0 HA ALA A 9 13.320 1.800 -0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.482 4.148 0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.950 3.413 0.839 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.285 3.617 1.998 1.00 0.00 H new ATOM 137 N ALA A 10 15.542 1.526 1.905 1.00 0.00 N ATOM 138 CA ALA A 10 17.009 1.463 2.142 1.00 0.00 C ATOM 139 C ALA A 10 17.612 0.385 1.242 1.00 0.00 C ATOM 140 O ALA A 10 18.706 0.526 0.733 1.00 0.00 O ATOM 141 CB ALA A 10 17.278 1.116 3.607 1.00 0.00 C ATOM 0 H ALA A 10 14.962 1.193 2.675 1.00 0.00 H new ATOM 0 HA ALA A 10 17.460 2.429 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.353 1.070 3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.840 1.881 4.248 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.832 0.149 3.840 1.00 0.00 H new ATOM 164 N PHE A 12 16.118 -1.013 -1.740 1.00 0.00 N ATOM 165 CA PHE A 12 15.976 -0.595 -3.175 1.00 0.00 C ATOM 166 C PHE A 12 17.103 0.388 -3.490 1.00 0.00 C ATOM 167 O PHE A 12 17.575 0.469 -4.607 1.00 0.00 O ATOM 168 CB PHE A 12 14.608 0.076 -3.430 1.00 0.00 C ATOM 169 CG PHE A 12 13.496 -0.752 -2.788 1.00 0.00 C ATOM 170 CD1 PHE A 12 13.559 -2.160 -2.781 1.00 0.00 C ATOM 171 CD2 PHE A 12 12.392 -0.112 -2.201 1.00 0.00 C ATOM 172 CE1 PHE A 12 12.532 -2.907 -2.192 1.00 0.00 C ATOM 173 CE2 PHE A 12 11.369 -0.866 -1.613 1.00 0.00 C ATOM 174 CZ PHE A 12 11.439 -2.261 -1.609 1.00 0.00 C ATOM 0 HA PHE A 12 16.035 -1.473 -3.818 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.606 1.085 -3.019 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.432 0.168 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.402 -2.664 -3.231 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.332 0.966 -2.203 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.585 -3.986 -2.188 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.524 -0.368 -1.162 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.648 -2.840 -1.155 1.00 0.00 H new ATOM 184 N ALA A 13 17.553 1.122 -2.508 1.00 0.00 N ATOM 185 CA ALA A 13 18.673 2.085 -2.759 1.00 0.00 C ATOM 186 C ALA A 13 19.930 1.296 -3.151 1.00 0.00 C ATOM 187 O ALA A 13 20.508 1.514 -4.197 1.00 0.00 O ATOM 188 CB ALA A 13 18.967 2.913 -1.499 1.00 0.00 C ATOM 0 H ALA A 13 17.200 1.100 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 13 18.385 2.763 -3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.783 3.606 -1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.076 3.474 -1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.250 2.247 -0.684 1.00 0.00 H new ATOM 194 N ARG A 14 20.356 0.378 -2.320 1.00 0.00 N ATOM 195 CA ARG A 14 21.568 -0.424 -2.644 1.00 0.00 C ATOM 196 C ARG A 14 21.495 -0.918 -4.094 1.00 0.00 C ATOM 197 O ARG A 14 22.475 -0.895 -4.812 1.00 0.00 O ATOM 198 CB ARG A 14 21.639 -1.626 -1.699 1.00 0.00 C ATOM 199 CG ARG A 14 21.686 -1.139 -0.248 1.00 0.00 C ATOM 200 CD ARG A 14 22.788 -0.089 -0.088 1.00 0.00 C ATOM 201 NE ARG A 14 23.985 -0.496 -0.877 1.00 0.00 N ATOM 202 CZ ARG A 14 25.120 0.128 -0.711 1.00 0.00 C ATOM 203 NH1 ARG A 14 25.570 0.351 0.494 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 25.803 0.530 -1.747 1.00 0.00 N ATOM 0 H ARG A 14 19.913 0.151 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 14 22.456 0.196 -2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.773 -2.270 -1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.523 -2.224 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.723 -0.714 0.034 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.872 -1.979 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 14 22.430 0.883 -0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.052 0.018 0.964 1.00 0.00 H new ATOM 0 HE ARG A 14 23.918 -1.262 -1.547 1.00 0.00 H new ATOM 0 HH11 ARG A 14 25.035 0.038 1.304 1.00 0.00 H new ATOM 0 HH12 ARG A 14 26.456 0.838 0.625 1.00 0.00 H new ATOM 0 HH21 ARG A 14 25.451 0.357 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 14 26.689 1.017 -1.616 1.00 0.00 H new ATOM 235 N LEU A 16 19.400 0.341 -6.587 1.00 0.00 N ATOM 236 CA LEU A 16 19.330 1.546 -7.457 1.00 0.00 C ATOM 237 C LEU A 16 20.743 2.086 -7.680 1.00 0.00 C ATOM 238 O LEU A 16 21.058 2.619 -8.727 1.00 0.00 O ATOM 239 CB LEU A 16 18.477 2.616 -6.774 1.00 0.00 C ATOM 240 CG LEU A 16 18.014 3.642 -7.810 1.00 0.00 C ATOM 241 CD1 LEU A 16 16.936 4.537 -7.195 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.202 4.503 -8.245 1.00 0.00 C ATOM 0 HA LEU A 16 18.882 1.283 -8.415 1.00 0.00 H new ATOM 0 HB2 LEU A 16 17.614 2.155 -6.293 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.053 3.109 -5.991 1.00 0.00 H new ATOM 0 HG LEU A 16 17.606 3.122 -8.677 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.606 5.268 -7.933 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.088 3.926 -6.886 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.345 5.056 -6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 16 18.871 5.234 -8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.611 5.022 -7.379 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.971 3.867 -8.684 1.00 0.00 H new ATOM 254 N ALA A 17 21.596 1.952 -6.703 1.00 0.00 N ATOM 255 CA ALA A 17 22.990 2.457 -6.853 1.00 0.00 C ATOM 256 C ALA A 17 23.762 1.557 -7.820 1.00 0.00 C ATOM 257 O ALA A 17 24.657 1.998 -8.514 1.00 0.00 O ATOM 258 CB ALA A 17 23.681 2.451 -5.488 1.00 0.00 C ATOM 0 H ALA A 17 21.388 1.514 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 17 22.967 3.473 -7.247 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.701 2.820 -5.595 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.133 3.094 -4.800 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.702 1.434 -5.095 1.00 0.00 H new ATOM 264 N ASN A 18 23.424 0.298 -7.874 1.00 0.00 N ATOM 265 CA ASN A 18 24.145 -0.627 -8.803 1.00 0.00 C ATOM 266 C ASN A 18 23.535 -0.521 -10.202 1.00 0.00 C ATOM 267 O ASN A 18 23.768 -1.352 -11.056 1.00 0.00 O ATOM 268 CB ASN A 18 24.026 -2.074 -8.306 1.00 0.00 C ATOM 269 CG ASN A 18 23.970 -2.086 -6.778 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.318 -1.016 -6.116 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.610 -3.079 -6.180 1.00 0.00 N flip ATOM 0 H ASN A 18 22.684 -0.132 -7.319 1.00 0.00 H new ATOM 0 HA ASN A 18 25.198 -0.346 -8.836 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.129 -2.538 -8.717 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.877 -2.660 -8.654 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.338 -3.915 -6.697 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.579 -3.077 -5.160 1.00 0.00 H new ATOM 278 N TYR A 19 22.755 0.498 -10.444 1.00 0.00 N ATOM 279 CA TYR A 19 22.133 0.659 -11.784 1.00 0.00 C ATOM 280 C TYR A 19 22.949 1.660 -12.606 1.00 0.00 C ATOM 281 O TYR A 19 22.990 1.586 -13.818 1.00 0.00 O ATOM 282 CB TYR A 19 20.703 1.175 -11.614 1.00 0.00 C ATOM 283 CG TYR A 19 20.287 1.928 -12.851 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.797 3.208 -13.095 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.395 1.343 -13.755 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.412 3.906 -14.247 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.009 2.039 -14.907 1.00 0.00 C ATOM 288 CZ TYR A 19 19.518 3.322 -15.153 1.00 0.00 C ATOM 289 OH TYR A 19 19.138 4.009 -16.289 1.00 0.00 O ATOM 0 H TYR A 19 22.523 1.226 -9.768 1.00 0.00 H new ATOM 0 HA TYR A 19 22.115 -0.300 -12.301 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.023 0.341 -11.438 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.642 1.826 -10.742 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.487 3.657 -12.396 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.004 0.354 -13.565 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.805 4.894 -14.436 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.320 1.588 -15.605 1.00 0.00 H new ATOM 0 HH TYR A 19 18.515 3.461 -16.810 1.00 0.00 H new