USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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+ -164:sc= 0.27! (180deg=-0.704) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.7 F(o=-11!,f=-1.7) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.831 6.675 0.775 1.00 0.24 N ATOM 60 CA LEU A 5 10.023 5.250 1.155 1.00 0.45 C ATOM 61 C LEU A 5 9.864 4.399 -0.106 1.00 0.61 C ATOM 62 O LEU A 5 10.619 3.470 -0.339 1.00 0.88 O ATOM 63 CB LEU A 5 8.966 4.838 2.190 1.00 0.55 C ATOM 64 CG LEU A 5 9.438 5.225 3.592 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.316 4.964 4.599 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.661 4.389 3.974 1.00 0.74 C ATOM 0 HA LEU A 5 11.012 5.107 1.591 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.017 5.325 1.968 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.792 3.763 2.138 1.00 0.55 H new ATOM 0 HG LEU A 5 9.702 6.282 3.602 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.653 5.240 5.598 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.443 5.559 4.333 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.052 3.906 4.584 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.994 4.668 4.974 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.397 3.331 3.961 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.464 4.571 3.260 1.00 0.74 H new ATOM 78 N ALA A 6 8.892 4.720 -0.931 1.00 0.51 N ATOM 79 CA ALA A 6 8.697 3.937 -2.188 1.00 0.72 C ATOM 80 C ALA A 6 9.960 4.052 -3.052 1.00 0.81 C ATOM 81 O ALA A 6 10.440 3.078 -3.594 1.00 1.10 O ATOM 82 CB ALA A 6 7.485 4.481 -2.954 1.00 0.65 C ATOM 0 H ALA A 6 8.232 5.484 -0.787 1.00 0.51 H new ATOM 0 HA ALA A 6 8.518 2.890 -1.945 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.346 3.907 -3.870 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.593 4.394 -2.333 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.653 5.529 -3.204 1.00 0.65 H new ATOM 105 N LYS A 8 12.675 4.305 -2.004 1.00 0.76 N ATOM 106 CA LYS A 8 13.736 3.637 -1.195 1.00 0.77 C ATOM 107 C LYS A 8 13.486 2.143 -1.119 1.00 0.69 C ATOM 108 O LYS A 8 14.369 1.354 -1.401 1.00 0.64 O ATOM 109 CB LYS A 8 13.728 4.204 0.221 1.00 0.88 C ATOM 110 CG LYS A 8 14.828 3.518 1.032 1.00 0.86 C ATOM 111 CD LYS A 8 16.099 4.375 0.986 1.00 0.98 C ATOM 112 CE LYS A 8 16.692 4.391 -0.429 1.00 1.01 C ATOM 113 NZ LYS A 8 16.793 2.993 -0.949 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.699 3.818 -1.672 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.893 5.281 0.197 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.757 4.040 0.688 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.504 3.382 2.064 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.029 2.526 0.628 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.869 5.393 1.301 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.834 3.983 1.689 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.066 4.991 -1.089 1.00 1.01 H new ATOM 0 HE3 LYS A 8 17.678 4.856 -0.415 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 17.429 2.974 -1.772 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 17.170 2.372 -0.205 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 15.850 2.659 -1.233 1.00 1.41 H new ATOM 127 N ALA A 9 12.316 1.751 -0.702 1.00 0.71 N ATOM 128 CA ALA A 9 12.020 0.300 -0.569 1.00 0.66 C ATOM 129 C ALA A 9 13.022 -0.299 0.426 1.00 0.62 C ATOM 130 O ALA A 9 14.037 -0.835 0.029 1.00 0.54 O ATOM 131 CB ALA A 9 12.162 -0.378 -1.940 1.00 0.61 C ATOM 0 H ALA A 9 11.550 2.375 -0.447 1.00 0.71 H new ATOM 0 HA ALA A 9 11.003 0.145 -0.210 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.945 -1.442 -1.844 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.462 0.073 -2.643 1.00 0.61 H new ATOM 0 HB3 ALA A 9 13.180 -0.247 -2.307 1.00 0.61 H new ATOM 137 N PRO A 10 12.740 -0.188 1.713 1.00 0.69 N ATOM 138 CA PRO A 10 13.612 -0.695 2.833 1.00 0.67 C ATOM 139 C PRO A 10 14.279 -2.062 2.570 1.00 0.56 C ATOM 140 O PRO A 10 14.897 -2.646 3.449 1.00 0.56 O ATOM 141 CB PRO A 10 12.663 -0.780 4.043 1.00 0.78 C ATOM 142 CG PRO A 10 11.318 -0.320 3.563 1.00 0.85 C ATOM 143 CD PRO A 10 11.543 0.449 2.265 1.00 0.81 C ATOM 0 HA PRO A 10 14.459 -0.024 2.975 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.611 -1.800 4.424 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.019 -0.152 4.860 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.657 -1.171 3.397 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.839 0.315 4.309 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.691 0.362 1.591 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.698 1.512 2.447 1.00 0.81 H new ATOM 168 N PHE A 12 16.441 -2.344 -0.030 1.00 0.36 N ATOM 169 CA PHE A 12 17.808 -2.010 -0.524 1.00 0.35 C ATOM 170 C PHE A 12 18.770 -2.041 0.671 1.00 0.35 C ATOM 171 O PHE A 12 19.868 -2.563 0.595 1.00 0.33 O ATOM 172 CB PHE A 12 17.799 -0.604 -1.134 1.00 0.47 C ATOM 173 CG PHE A 12 17.849 0.402 -0.013 1.00 0.57 C ATOM 174 CD1 PHE A 12 19.032 1.100 0.253 1.00 0.63 C ATOM 175 CD2 PHE A 12 16.722 0.604 0.787 1.00 0.66 C ATOM 176 CE1 PHE A 12 19.082 2.003 1.319 1.00 0.75 C ATOM 177 CE2 PHE A 12 16.771 1.505 1.847 1.00 0.77 C ATOM 178 CZ PHE A 12 17.949 2.202 2.115 1.00 0.80 C ATOM 0 HA PHE A 12 18.123 -2.727 -1.282 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.653 -0.474 -1.799 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.902 -0.457 -1.735 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.904 0.942 -0.364 1.00 0.63 H new ATOM 0 HD2 PHE A 12 15.811 0.060 0.583 1.00 0.66 H new ATOM 0 HE1 PHE A 12 19.992 2.545 1.527 1.00 0.75 H new ATOM 0 HE2 PHE A 12 15.897 1.664 2.462 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.987 2.898 2.940 1.00 0.80 H new ATOM 188 N ALA A 13 18.349 -1.475 1.777 1.00 0.44 N ATOM 189 CA ALA A 13 19.202 -1.438 2.995 1.00 0.47 C ATOM 190 C ALA A 13 19.762 -2.838 3.268 1.00 0.33 C ATOM 191 O ALA A 13 20.958 -3.039 3.336 1.00 0.34 O ATOM 192 CB ALA A 13 18.352 -0.980 4.187 1.00 0.61 C ATOM 0 H ALA A 13 17.436 -1.032 1.883 1.00 0.44 H new ATOM 0 HA ALA A 13 20.029 -0.744 2.847 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.970 -0.950 5.084 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.952 0.014 3.988 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.529 -1.679 4.337 1.00 0.61 H new ATOM 198 N ARG A 14 18.903 -3.813 3.421 1.00 0.27 N ATOM 199 CA ARG A 14 19.386 -5.192 3.689 1.00 0.21 C ATOM 200 C ARG A 14 19.939 -5.820 2.400 1.00 0.17 C ATOM 201 O ARG A 14 20.911 -6.568 2.434 1.00 0.25 O ATOM 202 CB ARG A 14 18.242 -6.035 4.265 1.00 0.34 C ATOM 203 CG ARG A 14 17.670 -5.293 5.468 1.00 0.45 C ATOM 204 CD ARG A 14 16.707 -6.201 6.241 1.00 0.58 C ATOM 205 NE ARG A 14 15.318 -5.662 6.133 1.00 0.63 N ATOM 206 CZ ARG A 14 14.615 -5.899 5.073 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.390 -4.962 4.211 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 14.141 -7.080 4.873 1.00 0.90 N ATOM 0 H ARG A 14 17.889 -3.710 3.371 1.00 0.27 H new ATOM 0 HA ARG A 14 20.194 -5.158 4.420 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.469 -6.194 3.513 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.605 -7.019 4.562 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.479 -4.968 6.122 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.148 -4.395 5.136 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.747 -7.215 5.842 1.00 0.58 H new ATOM 0 HD3 ARG A 14 17.006 -6.258 7.288 1.00 0.58 H new ATOM 0 HE ARG A 14 14.924 -5.108 6.894 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.768 -4.027 4.364 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.835 -5.158 3.378 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.321 -7.823 5.549 1.00 0.90 H new ATOM 0 HH22 ARG A 14 13.586 -7.272 4.039 1.00 0.90 H new ATOM 239 N LEU A 16 21.760 -4.663 0.374 1.00 0.35 N ATOM 240 CA LEU A 16 23.209 -4.353 0.283 1.00 0.48 C ATOM 241 C LEU A 16 23.827 -4.667 1.634 1.00 0.45 C ATOM 242 O LEU A 16 24.987 -4.988 1.729 1.00 0.55 O ATOM 243 CB LEU A 16 23.484 -2.906 -0.094 1.00 0.57 C ATOM 244 CG LEU A 16 22.897 -1.947 0.950 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.949 -1.630 2.015 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.474 -0.645 0.266 1.00 0.68 C ATOM 0 HA LEU A 16 23.647 -4.958 -0.511 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.559 -2.746 -0.177 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.053 -2.693 -1.072 1.00 0.57 H new ATOM 0 HG LEU A 16 22.033 -2.418 1.419 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.526 -0.949 2.753 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.258 -2.552 2.507 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.814 -1.163 1.544 1.00 0.64 H new ATOM 0 HD21 LEU A 16 22.057 0.037 1.007 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.342 -0.183 -0.204 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.722 -0.860 -0.493 1.00 0.68 H new ATOM 258 N ALA A 17 23.049 -4.606 2.686 1.00 0.34 N ATOM 259 CA ALA A 17 23.607 -4.943 4.026 1.00 0.36 C ATOM 260 C ALA A 17 24.383 -6.247 3.881 1.00 0.42 C ATOM 261 O ALA A 17 25.454 -6.407 4.429 1.00 0.50 O ATOM 262 CB ALA A 17 22.480 -5.120 5.047 1.00 0.34 C ATOM 0 H ALA A 17 22.064 -4.341 2.674 1.00 0.34 H new ATOM 0 HA ALA A 17 24.255 -4.141 4.379 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.906 -5.366 6.020 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.910 -4.194 5.124 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.821 -5.926 4.725 1.00 0.34 H new ATOM 268 N ASN A 18 23.865 -7.175 3.111 1.00 0.44 N ATOM 269 CA ASN A 18 24.619 -8.453 2.912 1.00 0.59 C ATOM 270 C ASN A 18 25.823 -8.206 1.975 1.00 0.69 C ATOM 271 O ASN A 18 26.699 -9.036 1.854 1.00 0.82 O ATOM 272 CB ASN A 18 23.701 -9.527 2.312 1.00 0.63 C ATOM 273 CG ASN A 18 22.895 -8.952 1.151 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.130 -7.746 0.748 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.040 -9.613 0.605 1.00 0.52 N flip ATOM 0 H ASN A 18 22.973 -7.106 2.622 1.00 0.44 H new ATOM 0 HA ASN A 18 24.980 -8.804 3.879 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.297 -10.371 1.966 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.026 -9.907 3.079 1.00 0.63 H new ATOM 0 HD21 ASN A 18 21.852 -10.565 0.920 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.508 -9.218 -0.170 1.00 0.52 H new ATOM 282 N TYR A 19 25.874 -7.059 1.329 1.00 0.68 N ATOM 283 CA TYR A 19 27.016 -6.729 0.417 1.00 0.82 C ATOM 284 C TYR A 19 26.850 -5.315 -0.156 1.00 0.82 C ATOM 285 O TYR A 19 27.704 -4.469 0.013 1.00 0.89 O ATOM 286 CB TYR A 19 27.095 -7.761 -0.723 1.00 0.95 C ATOM 287 CG TYR A 19 26.020 -7.495 -1.754 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.278 -6.644 -2.838 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.761 -8.085 -1.615 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.275 -6.386 -3.778 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.761 -7.828 -2.557 1.00 0.78 C ATOM 292 CZ TYR A 19 24.018 -6.979 -3.636 1.00 0.88 C ATOM 293 OH TYR A 19 23.027 -6.724 -4.556 1.00 0.91 O ATOM 0 H TYR A 19 25.163 -6.331 1.398 1.00 0.68 H new ATOM 0 HA TYR A 19 27.943 -6.764 0.989 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.077 -7.717 -1.194 1.00 0.95 H new ATOM 0 HB3 TYR A 19 26.979 -8.767 -0.320 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.251 -6.188 -2.947 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.561 -8.740 -0.780 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.472 -5.729 -4.612 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.789 -8.286 -2.451 1.00 0.78 H new ATOM 0 HH TYR A 19 22.217 -7.217 -4.309 1.00 0.91 H new