USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 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+ -117:sc= -2.96! (180deg=-4.39!) USER MOD Single : A 18 ASN : amide:sc= -10.5! K(o=-11!,f=-1.6) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.716 6.749 0.858 1.00 0.24 N ATOM 60 CA LEU A 5 9.954 5.322 1.189 1.00 0.45 C ATOM 61 C LEU A 5 9.969 4.531 -0.121 1.00 0.61 C ATOM 62 O LEU A 5 10.812 3.673 -0.328 1.00 0.88 O ATOM 63 CB LEU A 5 8.831 4.807 2.094 1.00 0.55 C ATOM 64 CG LEU A 5 8.956 5.439 3.483 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.660 5.213 4.265 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.117 4.790 4.242 1.00 0.74 C ATOM 0 HA LEU A 5 10.903 5.206 1.713 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.861 5.049 1.660 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.883 3.721 2.172 1.00 0.55 H new ATOM 0 HG LEU A 5 9.141 6.508 3.375 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.749 5.663 5.254 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.828 5.672 3.731 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.479 4.143 4.368 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.204 5.242 5.230 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.931 3.721 4.347 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.044 4.944 3.690 1.00 0.74 H new ATOM 78 N ALA A 6 9.052 4.828 -1.017 1.00 0.51 N ATOM 79 CA ALA A 6 9.023 4.108 -2.325 1.00 0.72 C ATOM 80 C ALA A 6 10.363 4.323 -3.034 1.00 0.81 C ATOM 81 O ALA A 6 10.901 3.426 -3.653 1.00 1.10 O ATOM 82 CB ALA A 6 7.882 4.654 -3.195 1.00 0.65 C ATOM 0 H ALA A 6 8.327 5.536 -0.895 1.00 0.51 H new ATOM 0 HA ALA A 6 8.858 3.044 -2.158 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.866 4.125 -4.148 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.931 4.507 -2.682 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.038 5.718 -3.373 1.00 0.65 H new ATOM 105 N LYS A 8 12.927 4.252 -1.799 1.00 0.76 N ATOM 106 CA LYS A 8 13.924 3.528 -0.970 1.00 0.77 C ATOM 107 C LYS A 8 13.541 2.066 -0.804 1.00 0.69 C ATOM 108 O LYS A 8 14.293 1.183 -1.165 1.00 0.64 O ATOM 109 CB LYS A 8 13.998 4.174 0.409 1.00 0.88 C ATOM 110 CG LYS A 8 15.181 3.567 1.155 1.00 0.86 C ATOM 111 CD LYS A 8 16.417 4.460 0.966 1.00 0.98 C ATOM 112 CE LYS A 8 16.889 4.425 -0.495 1.00 1.01 C ATOM 113 NZ LYS A 8 16.174 5.487 -1.275 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.890 3.584 -1.473 1.00 0.77 H new ATOM 0 HB2 LYS A 8 14.119 5.253 0.317 1.00 0.88 H new ATOM 0 HB3 LYS A 8 13.073 4.003 0.959 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.946 3.472 2.215 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.384 2.563 0.782 1.00 0.86 H new ATOM 0 HD2 LYS A 8 16.180 5.484 1.253 1.00 0.98 H new ATOM 0 HD3 LYS A 8 17.220 4.123 1.622 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.966 4.585 -0.545 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.692 3.445 -0.929 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.593 5.043 -2.014 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 15.562 6.034 -0.636 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.870 6.122 -1.716 1.00 1.41 H new ATOM 127 N ALA A 9 12.407 1.801 -0.223 1.00 0.71 N ATOM 128 CA ALA A 9 12.013 0.386 0.004 1.00 0.66 C ATOM 129 C ALA A 9 13.084 -0.247 0.904 1.00 0.62 C ATOM 130 O ALA A 9 14.002 -0.878 0.422 1.00 0.54 O ATOM 131 CB ALA A 9 11.941 -0.353 -1.341 1.00 0.61 C ATOM 0 H ALA A 9 11.739 2.499 0.103 1.00 0.71 H new ATOM 0 HA ALA A 9 11.033 0.323 0.477 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.652 -1.390 -1.171 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.203 0.129 -1.982 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.917 -0.323 -1.825 1.00 0.61 H new ATOM 137 N PRO A 10 12.978 -0.042 2.205 1.00 0.69 N ATOM 138 CA PRO A 10 13.946 -0.550 3.243 1.00 0.67 C ATOM 139 C PRO A 10 14.511 -1.965 2.986 1.00 0.56 C ATOM 140 O PRO A 10 15.207 -2.528 3.817 1.00 0.56 O ATOM 141 CB PRO A 10 13.142 -0.515 4.556 1.00 0.78 C ATOM 142 CG PRO A 10 11.781 0.015 4.207 1.00 0.85 C ATOM 143 CD PRO A 10 11.907 0.713 2.857 1.00 0.81 C ATOM 0 HA PRO A 10 14.840 0.073 3.246 1.00 0.67 H new ATOM 0 HB2 PRO A 10 13.070 -1.511 4.994 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.630 0.123 5.293 1.00 0.78 H new ATOM 0 HG2 PRO A 10 11.053 -0.795 4.156 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.431 0.711 4.970 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.977 0.669 2.290 1.00 0.81 H new ATOM 0 HD3 PRO A 10 12.163 1.767 2.968 1.00 0.81 H new ATOM 168 N PHE A 12 16.311 -2.455 0.211 1.00 0.36 N ATOM 169 CA PHE A 12 17.588 -2.166 -0.502 1.00 0.35 C ATOM 170 C PHE A 12 18.726 -2.133 0.528 1.00 0.35 C ATOM 171 O PHE A 12 19.767 -2.741 0.351 1.00 0.33 O ATOM 172 CB PHE A 12 17.479 -0.799 -1.196 1.00 0.47 C ATOM 173 CG PHE A 12 17.762 0.282 -0.182 1.00 0.57 C ATOM 174 CD1 PHE A 12 18.982 0.967 -0.206 1.00 0.63 C ATOM 175 CD2 PHE A 12 16.822 0.563 0.813 1.00 0.66 C ATOM 176 CE1 PHE A 12 19.256 1.933 0.766 1.00 0.75 C ATOM 177 CE2 PHE A 12 17.095 1.528 1.780 1.00 0.77 C ATOM 178 CZ PHE A 12 18.311 2.212 1.759 1.00 0.80 C ATOM 0 HA PHE A 12 17.787 -2.934 -1.249 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.187 -0.737 -2.022 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.483 -0.669 -1.620 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.710 0.750 -0.974 1.00 0.63 H new ATOM 0 HD2 PHE A 12 15.882 0.031 0.832 1.00 0.66 H new ATOM 0 HE1 PHE A 12 20.197 2.464 0.751 1.00 0.75 H new ATOM 0 HE2 PHE A 12 16.366 1.747 2.546 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.523 2.958 2.511 1.00 0.80 H new ATOM 188 N ALA A 13 18.515 -1.426 1.611 1.00 0.44 N ATOM 189 CA ALA A 13 19.548 -1.324 2.674 1.00 0.47 C ATOM 190 C ALA A 13 20.005 -2.730 3.051 1.00 0.33 C ATOM 191 O ALA A 13 21.177 -2.994 3.213 1.00 0.34 O ATOM 192 CB ALA A 13 18.939 -0.635 3.901 1.00 0.61 C ATOM 0 H ALA A 13 17.656 -0.910 1.801 1.00 0.44 H new ATOM 0 HA ALA A 13 20.399 -0.744 2.318 1.00 0.47 H new ATOM 0 HB1 ALA A 13 19.692 -0.557 4.685 1.00 0.61 H new ATOM 0 HB2 ALA A 13 18.597 0.363 3.626 1.00 0.61 H new ATOM 0 HB3 ALA A 13 18.095 -1.220 4.265 1.00 0.61 H new ATOM 198 N ARG A 14 19.075 -3.635 3.188 1.00 0.27 N ATOM 199 CA ARG A 14 19.429 -5.030 3.557 1.00 0.21 C ATOM 200 C ARG A 14 19.925 -5.789 2.316 1.00 0.17 C ATOM 201 O ARG A 14 20.853 -6.591 2.396 1.00 0.25 O ATOM 202 CB ARG A 14 18.200 -5.722 4.171 1.00 0.34 C ATOM 203 CG ARG A 14 17.528 -4.759 5.153 1.00 0.45 C ATOM 204 CD ARG A 14 16.196 -5.346 5.621 1.00 0.58 C ATOM 205 NE ARG A 14 15.073 -4.530 5.061 1.00 0.63 N ATOM 206 CZ ARG A 14 13.848 -4.896 5.259 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.372 -5.917 4.631 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.108 -4.233 6.082 1.00 0.90 N ATOM 0 H ARG A 14 18.078 -3.464 3.059 1.00 0.27 H new ATOM 0 HA ARG A 14 20.232 -5.025 4.295 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.500 -6.011 3.388 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.499 -6.636 4.684 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.180 -4.584 6.009 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.363 -3.793 4.675 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.107 -6.382 5.294 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.150 -5.351 6.710 1.00 0.58 H new ATOM 0 HE ARG A 14 15.273 -3.686 4.524 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.961 -6.435 3.979 1.00 0.78 H new ATOM 0 HH12 ARG A 14 12.406 -6.207 4.786 1.00 0.78 H new ATOM 0 HH21 ARG A 14 13.489 -3.424 6.573 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.142 -4.517 6.242 1.00 0.90 H new ATOM 239 N LEU A 16 21.723 -4.819 0.178 1.00 0.35 N ATOM 240 CA LEU A 16 23.173 -4.537 0.039 1.00 0.48 C ATOM 241 C LEU A 16 23.819 -4.804 1.389 1.00 0.45 C ATOM 242 O LEU A 16 24.977 -5.139 1.474 1.00 0.55 O ATOM 243 CB LEU A 16 23.455 -3.109 -0.401 1.00 0.57 C ATOM 244 CG LEU A 16 22.866 -2.107 0.601 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.937 -1.690 1.611 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.376 -0.869 -0.149 1.00 0.68 C ATOM 0 HA LEU A 16 23.585 -5.181 -0.738 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.531 -2.955 -0.487 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.028 -2.937 -1.389 1.00 0.57 H new ATOM 0 HG LEU A 16 22.035 -2.575 1.128 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.512 -0.979 2.319 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.292 -2.569 2.149 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.771 -1.225 1.086 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.957 -0.156 0.561 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.212 -0.408 -0.676 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.609 -1.159 -0.868 1.00 0.68 H new ATOM 258 N ALA A 17 23.065 -4.688 2.452 1.00 0.34 N ATOM 259 CA ALA A 17 23.636 -4.976 3.797 1.00 0.36 C ATOM 260 C ALA A 17 24.395 -6.292 3.696 1.00 0.42 C ATOM 261 O ALA A 17 25.489 -6.430 4.203 1.00 0.50 O ATOM 262 CB ALA A 17 22.520 -5.102 4.838 1.00 0.34 C ATOM 0 H ALA A 17 22.084 -4.408 2.445 1.00 0.34 H new ATOM 0 HA ALA A 17 24.296 -4.166 4.108 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.956 -5.312 5.815 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.959 -4.169 4.884 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.850 -5.915 4.557 1.00 0.34 H new ATOM 268 N ASN A 18 23.833 -7.259 3.009 1.00 0.44 N ATOM 269 CA ASN A 18 24.565 -8.556 2.850 1.00 0.59 C ATOM 270 C ASN A 18 25.754 -8.364 1.881 1.00 0.69 C ATOM 271 O ASN A 18 26.625 -9.205 1.787 1.00 0.82 O ATOM 272 CB ASN A 18 23.623 -9.639 2.312 1.00 0.63 C ATOM 273 CG ASN A 18 22.832 -9.113 1.119 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.003 -9.807 0.573 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.053 -7.915 0.684 1.00 0.52 N ATOM 0 H ASN A 18 22.918 -7.209 2.560 1.00 0.44 H new ATOM 0 HA ASN A 18 24.938 -8.873 3.824 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.199 -10.516 2.016 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.938 -9.957 3.098 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.530 -7.558 -0.116 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.750 -7.327 1.141 1.00 0.52 H new ATOM 282 N TYR A 19 25.803 -7.252 1.181 1.00 0.68 N ATOM 283 CA TYR A 19 26.932 -6.971 0.240 1.00 0.82 C ATOM 284 C TYR A 19 26.752 -5.590 -0.407 1.00 0.82 C ATOM 285 O TYR A 19 27.591 -4.725 -0.274 1.00 0.89 O ATOM 286 CB TYR A 19 27.011 -8.061 -0.844 1.00 0.95 C ATOM 287 CG TYR A 19 25.961 -7.816 -1.901 1.00 0.90 C ATOM 288 CD1 TYR A 19 24.665 -8.308 -1.727 1.00 1.00 C ATOM 289 CD2 TYR A 19 26.282 -7.074 -3.044 1.00 0.79 C ATOM 290 CE1 TYR A 19 23.687 -8.060 -2.696 1.00 1.00 C ATOM 291 CE2 TYR A 19 25.304 -6.828 -4.014 1.00 0.78 C ATOM 292 CZ TYR A 19 24.006 -7.321 -3.839 1.00 0.88 C ATOM 293 OH TYR A 19 23.044 -7.078 -4.793 1.00 0.91 O ATOM 0 H TYR A 19 25.096 -6.518 1.225 1.00 0.68 H new ATOM 0 HA TYR A 19 27.864 -6.975 0.805 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.002 -8.063 -1.298 1.00 0.95 H new ATOM 0 HB3 TYR A 19 26.864 -9.043 -0.395 1.00 0.95 H new ATOM 0 HD1 TYR A 19 24.418 -8.880 -0.845 1.00 1.00 H new ATOM 0 HD2 TYR A 19 27.283 -6.692 -3.177 1.00 0.79 H new ATOM 0 HE1 TYR A 19 22.685 -8.440 -2.561 1.00 1.00 H new ATOM 0 HE2 TYR A 19 25.551 -6.258 -4.897 1.00 0.78 H new ATOM 0 HH TYR A 19 23.432 -6.550 -5.521 1.00 0.91 H new