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+ -115:sc= -2.2 (180deg=-3.72!) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.38 F(o=-9.5!,f=-1.4) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 10.034 6.348 1.096 1.00 0.24 N ATOM 60 CA LEU A 5 10.057 4.864 1.185 1.00 0.45 C ATOM 61 C LEU A 5 9.759 4.260 -0.192 1.00 0.61 C ATOM 62 O LEU A 5 10.406 3.312 -0.604 1.00 0.88 O ATOM 63 CB LEU A 5 9.017 4.389 2.205 1.00 0.55 C ATOM 64 CG LEU A 5 9.421 4.861 3.605 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.218 4.763 4.547 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.548 3.973 4.138 1.00 0.74 C ATOM 0 HA LEU A 5 11.045 4.537 1.510 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.033 4.782 1.947 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.942 3.302 2.184 1.00 0.55 H new ATOM 0 HG LEU A 5 9.761 5.895 3.551 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.507 5.099 5.543 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.410 5.392 4.172 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.879 3.728 4.598 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.836 4.309 5.134 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.204 2.940 4.188 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.408 4.037 3.471 1.00 0.74 H new ATOM 78 N ALA A 6 8.800 4.797 -0.921 1.00 0.51 N ATOM 79 CA ALA A 6 8.498 4.229 -2.276 1.00 0.72 C ATOM 80 C ALA A 6 9.800 4.141 -3.080 1.00 0.81 C ATOM 81 O ALA A 6 10.061 3.163 -3.752 1.00 1.10 O ATOM 82 CB ALA A 6 7.493 5.119 -3.021 1.00 0.65 C ATOM 0 H ALA A 6 8.224 5.590 -0.640 1.00 0.51 H new ATOM 0 HA ALA A 6 8.062 3.237 -2.159 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.286 4.691 -4.002 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.567 5.180 -2.449 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.912 6.118 -3.142 1.00 0.65 H new ATOM 105 N LYS A 8 12.558 3.807 -1.813 1.00 0.76 N ATOM 106 CA LYS A 8 13.511 3.152 -0.880 1.00 0.77 C ATOM 107 C LYS A 8 13.206 1.669 -0.784 1.00 0.69 C ATOM 108 O LYS A 8 14.048 0.842 -1.060 1.00 0.64 O ATOM 109 CB LYS A 8 13.377 3.759 0.510 1.00 0.88 C ATOM 110 CG LYS A 8 14.497 3.200 1.380 1.00 0.86 C ATOM 111 CD LYS A 8 15.648 4.213 1.451 1.00 0.98 C ATOM 112 CE LYS A 8 16.327 4.363 0.084 1.00 1.01 C ATOM 113 NZ LYS A 8 15.621 5.414 -0.713 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.522 3.302 -1.258 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.441 4.846 0.459 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.405 3.517 0.939 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.122 2.989 2.382 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.855 2.256 0.968 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.268 5.180 1.781 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.379 3.888 2.191 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.375 4.634 0.215 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.307 3.413 -0.450 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.180 4.979 -1.548 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.887 5.860 -0.127 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.305 6.135 -1.019 1.00 1.41 H new ATOM 127 N ALA A 9 12.020 1.331 -0.360 1.00 0.71 N ATOM 128 CA ALA A 9 11.668 -0.109 -0.204 1.00 0.66 C ATOM 129 C ALA A 9 12.702 -0.738 0.739 1.00 0.62 C ATOM 130 O ALA A 9 13.686 -1.292 0.293 1.00 0.54 O ATOM 131 CB ALA A 9 11.707 -0.806 -1.572 1.00 0.61 C ATOM 0 H ALA A 9 11.280 1.988 -0.115 1.00 0.71 H new ATOM 0 HA ALA A 9 10.664 -0.219 0.205 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.449 -1.858 -1.452 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.991 -0.331 -2.243 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.709 -0.724 -1.994 1.00 0.61 H new ATOM 137 N PRO A 10 12.489 -0.617 2.037 1.00 0.69 N ATOM 138 CA PRO A 10 13.406 -1.136 3.113 1.00 0.67 C ATOM 139 C PRO A 10 14.065 -2.504 2.824 1.00 0.56 C ATOM 140 O PRO A 10 14.716 -3.082 3.678 1.00 0.56 O ATOM 141 CB PRO A 10 12.513 -1.218 4.365 1.00 0.78 C ATOM 142 CG PRO A 10 11.152 -0.739 3.950 1.00 0.85 C ATOM 143 CD PRO A 10 11.329 0.036 2.648 1.00 0.81 C ATOM 0 HA PRO A 10 14.262 -0.469 3.212 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.466 -2.240 4.742 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.914 -0.600 5.168 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.474 -1.580 3.809 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.715 -0.104 4.721 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.445 -0.032 2.013 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.510 1.095 2.829 1.00 0.81 H new ATOM 168 N PHE A 12 16.034 -2.708 0.153 1.00 0.36 N ATOM 169 CA PHE A 12 17.315 -2.268 -0.452 1.00 0.35 C ATOM 170 C PHE A 12 18.352 -2.250 0.670 1.00 0.35 C ATOM 171 O PHE A 12 19.449 -2.747 0.528 1.00 0.33 O ATOM 172 CB PHE A 12 17.157 -0.855 -1.040 1.00 0.47 C ATOM 173 CG PHE A 12 17.300 0.163 0.067 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.299 0.283 1.036 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.449 0.960 0.148 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.443 1.193 2.083 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.589 1.878 1.195 1.00 0.77 C ATOM 178 CZ PHE A 12 17.584 1.991 2.163 1.00 0.80 C ATOM 0 HA PHE A 12 17.619 -2.938 -1.256 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.910 -0.682 -1.809 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.183 -0.754 -1.519 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.412 -0.330 0.973 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.226 0.866 -0.596 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.670 1.280 2.832 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.471 2.498 1.256 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.692 2.697 2.973 1.00 0.80 H new ATOM 188 N ALA A 13 17.976 -1.694 1.801 1.00 0.44 N ATOM 189 CA ALA A 13 18.890 -1.634 2.971 1.00 0.47 C ATOM 190 C ALA A 13 19.506 -3.014 3.163 1.00 0.33 C ATOM 191 O ALA A 13 20.699 -3.160 3.307 1.00 0.34 O ATOM 192 CB ALA A 13 18.091 -1.247 4.221 1.00 0.61 C ATOM 0 H ALA A 13 17.059 -1.275 1.956 1.00 0.44 H new ATOM 0 HA ALA A 13 19.672 -0.893 2.807 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.760 -1.202 5.081 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.629 -0.272 4.070 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.316 -1.992 4.402 1.00 0.61 H new ATOM 198 N ARG A 14 18.691 -4.032 3.147 1.00 0.27 N ATOM 199 CA ARG A 14 19.218 -5.407 3.310 1.00 0.21 C ATOM 200 C ARG A 14 19.940 -5.830 2.023 1.00 0.17 C ATOM 201 O ARG A 14 20.945 -6.532 2.066 1.00 0.25 O ATOM 202 CB ARG A 14 18.069 -6.379 3.620 1.00 0.34 C ATOM 203 CG ARG A 14 17.197 -5.783 4.720 1.00 0.45 C ATOM 204 CD ARG A 14 16.011 -6.711 4.991 1.00 0.58 C ATOM 205 NE ARG A 14 14.999 -6.551 3.902 1.00 0.63 N ATOM 206 CZ ARG A 14 13.787 -6.206 4.191 1.00 0.75 C ATOM 207 NH1 ARG A 14 12.891 -7.115 4.385 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.472 -4.955 4.280 1.00 0.90 N ATOM 0 H ARG A 14 17.680 -3.966 3.027 1.00 0.27 H new ATOM 0 HA ARG A 14 19.923 -5.429 4.141 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.475 -6.557 2.724 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.467 -7.343 3.936 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.782 -5.648 5.630 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.840 -4.797 4.422 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.348 -7.746 5.040 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.563 -6.475 5.957 1.00 0.58 H new ATOM 0 HE ARG A 14 15.265 -6.714 2.931 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.140 -8.101 4.310 1.00 0.78 H new ATOM 0 HH12 ARG A 14 11.934 -6.847 4.613 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.180 -4.238 4.122 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.515 -4.685 4.508 1.00 0.90 H new ATOM 239 N LEU A 16 21.886 -4.248 0.165 1.00 0.35 N ATOM 240 CA LEU A 16 23.335 -3.891 0.191 1.00 0.48 C ATOM 241 C LEU A 16 23.875 -4.195 1.574 1.00 0.45 C ATOM 242 O LEU A 16 25.046 -4.455 1.745 1.00 0.55 O ATOM 243 CB LEU A 16 23.639 -2.448 -0.236 1.00 0.57 C ATOM 244 CG LEU A 16 23.189 -1.373 0.780 1.00 0.54 C ATOM 245 CD1 LEU A 16 21.689 -1.448 1.020 1.00 0.64 C ATOM 246 CD2 LEU A 16 23.927 -1.527 2.112 1.00 0.68 C ATOM 0 HA LEU A 16 23.841 -4.499 -0.559 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.712 -2.349 -0.400 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.151 -2.254 -1.191 1.00 0.57 H new ATOM 0 HG LEU A 16 23.434 -0.400 0.353 1.00 0.54 H new ATOM 0 HD11 LEU A 16 21.397 -0.682 1.738 1.00 0.64 H new ATOM 0 HD12 LEU A 16 21.162 -1.284 0.080 1.00 0.64 H new ATOM 0 HD13 LEU A 16 21.432 -2.431 1.414 1.00 0.64 H new ATOM 0 HD21 LEU A 16 23.590 -0.757 2.806 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.718 -2.511 2.532 1.00 0.68 H new ATOM 0 HD23 LEU A 16 25.000 -1.423 1.948 1.00 0.68 H new ATOM 258 N ALA A 17 23.026 -4.209 2.563 1.00 0.34 N ATOM 259 CA ALA A 17 23.504 -4.550 3.931 1.00 0.36 C ATOM 260 C ALA A 17 24.331 -5.823 3.819 1.00 0.42 C ATOM 261 O ALA A 17 25.378 -5.946 4.421 1.00 0.50 O ATOM 262 CB ALA A 17 22.323 -4.793 4.874 1.00 0.34 C ATOM 0 H ALA A 17 22.030 -4.001 2.485 1.00 0.34 H new ATOM 0 HA ALA A 17 24.094 -3.727 4.335 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.696 -5.041 5.868 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.711 -3.893 4.930 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.720 -5.619 4.497 1.00 0.34 H new ATOM 268 N ASN A 18 23.887 -6.769 3.023 1.00 0.44 N ATOM 269 CA ASN A 18 24.700 -8.015 2.869 1.00 0.59 C ATOM 270 C ASN A 18 25.934 -7.730 1.986 1.00 0.69 C ATOM 271 O ASN A 18 26.843 -8.530 1.910 1.00 0.82 O ATOM 272 CB ASN A 18 23.858 -9.136 2.248 1.00 0.63 C ATOM 273 CG ASN A 18 23.046 -8.611 1.066 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.224 -7.396 0.655 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.237 -9.320 0.511 1.00 0.52 N flip ATOM 0 H ASN A 18 23.020 -6.734 2.487 1.00 0.44 H new ATOM 0 HA ASN A 18 25.031 -8.339 3.856 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.509 -9.946 1.917 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.187 -9.553 3.000 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.094 -10.278 0.831 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.699 -8.960 -0.277 1.00 0.52 H new ATOM 282 N TYR A 19 25.977 -6.585 1.337 1.00 0.68 N ATOM 283 CA TYR A 19 27.150 -6.227 0.477 1.00 0.82 C ATOM 284 C TYR A 19 26.970 -4.821 -0.110 1.00 0.82 C ATOM 285 O TYR A 19 27.782 -3.947 0.105 1.00 0.89 O ATOM 286 CB TYR A 19 27.314 -7.258 -0.654 1.00 0.95 C ATOM 287 CG TYR A 19 26.258 -7.045 -1.717 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.513 -6.188 -2.795 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.021 -7.688 -1.613 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.528 -5.973 -3.765 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.039 -7.475 -2.587 1.00 0.78 C ATOM 292 CZ TYR A 19 24.292 -6.617 -3.661 1.00 0.88 C ATOM 293 OH TYR A 19 23.323 -6.405 -4.617 1.00 0.91 O ATOM 0 H TYR A 19 25.241 -5.879 1.369 1.00 0.68 H new ATOM 0 HA TYR A 19 28.049 -6.236 1.093 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.307 -7.169 -1.095 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.234 -8.267 -0.250 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.470 -5.693 -2.877 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.823 -8.349 -0.782 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.723 -5.309 -4.594 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.084 -7.974 -2.509 1.00 0.78 H new ATOM 0 HH TYR A 19 22.525 -6.929 -4.396 1.00 0.91 H new