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= 0.436 (180deg=0.321) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.62 F(o=-10!,f=-1.6) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.927 6.721 0.804 1.00 0.24 N ATOM 60 CA LEU A 5 10.128 5.297 1.170 1.00 0.45 C ATOM 61 C LEU A 5 9.979 4.467 -0.104 1.00 0.61 C ATOM 62 O LEU A 5 10.755 3.562 -0.361 1.00 0.88 O ATOM 63 CB LEU A 5 9.076 4.870 2.195 1.00 0.55 C ATOM 64 CG LEU A 5 9.352 5.563 3.532 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.155 5.366 4.460 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.595 4.951 4.181 1.00 0.74 C ATOM 0 HA LEU A 5 11.114 5.150 1.610 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.079 5.130 1.838 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.097 3.788 2.323 1.00 0.55 H new ATOM 0 HG LEU A 5 9.516 6.627 3.360 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.349 5.858 5.413 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.265 5.798 4.003 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.996 4.301 4.628 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.790 5.446 5.133 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.430 3.887 4.352 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.452 5.083 3.521 1.00 0.74 H new ATOM 78 N ALA A 6 8.998 4.787 -0.920 1.00 0.51 N ATOM 79 CA ALA A 6 8.817 4.032 -2.195 1.00 0.72 C ATOM 80 C ALA A 6 10.104 4.156 -3.015 1.00 0.81 C ATOM 81 O ALA A 6 10.554 3.211 -3.629 1.00 1.10 O ATOM 82 CB ALA A 6 7.642 4.620 -2.982 1.00 0.65 C ATOM 0 H ALA A 6 8.322 5.533 -0.756 1.00 0.51 H new ATOM 0 HA ALA A 6 8.607 2.983 -1.984 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.513 4.066 -3.912 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.732 4.546 -2.387 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.843 5.667 -3.208 1.00 0.65 H new ATOM 105 N LYS A 8 12.767 4.166 -1.884 1.00 0.76 N ATOM 106 CA LYS A 8 13.792 3.482 -1.044 1.00 0.77 C ATOM 107 C LYS A 8 13.464 2.002 -0.907 1.00 0.69 C ATOM 108 O LYS A 8 14.284 1.153 -1.198 1.00 0.64 O ATOM 109 CB LYS A 8 13.799 4.106 0.349 1.00 0.88 C ATOM 110 CG LYS A 8 14.911 3.453 1.166 1.00 0.86 C ATOM 111 CD LYS A 8 16.161 4.336 1.102 1.00 0.98 C ATOM 112 CE LYS A 8 16.754 4.300 -0.308 1.00 1.01 C ATOM 113 NZ LYS A 8 18.146 4.836 -0.271 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.766 3.596 -1.520 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.960 5.182 0.281 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.835 3.958 0.835 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.593 3.325 2.201 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.131 2.460 0.775 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.907 5.361 1.373 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.899 3.989 1.825 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.755 3.279 -0.688 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.142 4.893 -0.988 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 18.455 5.068 -1.237 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 18.172 5.694 0.316 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 18.783 4.120 0.134 1.00 1.41 H new ATOM 127 N ALA A 9 12.292 1.691 -0.428 1.00 0.71 N ATOM 128 CA ALA A 9 11.922 0.262 -0.231 1.00 0.66 C ATOM 129 C ALA A 9 12.965 -0.373 0.700 1.00 0.62 C ATOM 130 O ALA A 9 13.928 -0.952 0.240 1.00 0.54 O ATOM 131 CB ALA A 9 11.906 -0.462 -1.584 1.00 0.61 C ATOM 0 H ALA A 9 11.574 2.365 -0.164 1.00 0.71 H new ATOM 0 HA ALA A 9 10.929 0.182 0.210 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.635 -1.507 -1.434 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.177 0.012 -2.241 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.895 -0.405 -2.039 1.00 0.61 H new ATOM 137 N PRO A 10 12.780 -0.235 2.002 1.00 0.69 N ATOM 138 CA PRO A 10 13.708 -0.760 3.069 1.00 0.67 C ATOM 139 C PRO A 10 14.326 -2.148 2.782 1.00 0.56 C ATOM 140 O PRO A 10 14.987 -2.733 3.628 1.00 0.56 O ATOM 141 CB PRO A 10 12.836 -0.806 4.336 1.00 0.78 C ATOM 142 CG PRO A 10 11.479 -0.306 3.938 1.00 0.85 C ATOM 143 CD PRO A 10 11.649 0.452 2.627 1.00 0.81 C ATOM 0 HA PRO A 10 14.582 -0.113 3.147 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.776 -1.821 4.729 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.263 -0.185 5.123 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.783 -1.136 3.816 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.067 0.345 4.709 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.752 0.399 2.010 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.859 1.508 2.794 1.00 0.81 H new ATOM 168 N PHE A 12 16.296 -2.465 0.084 1.00 0.36 N ATOM 169 CA PHE A 12 17.613 -2.115 -0.520 1.00 0.35 C ATOM 170 C PHE A 12 18.667 -2.115 0.594 1.00 0.35 C ATOM 171 O PHE A 12 19.734 -2.683 0.464 1.00 0.33 O ATOM 172 CB PHE A 12 17.529 -0.714 -1.149 1.00 0.47 C ATOM 173 CG PHE A 12 17.700 0.316 -0.059 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.664 0.535 0.855 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.905 1.015 0.068 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.832 1.449 1.894 1.00 0.75 C ATOM 177 CE2 PHE A 12 19.069 1.938 1.107 1.00 0.77 C ATOM 178 CZ PHE A 12 18.030 2.151 2.020 1.00 0.80 C ATOM 0 HA PHE A 12 17.881 -2.837 -1.292 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.302 -0.593 -1.908 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.569 -0.581 -1.648 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.734 -0.004 0.756 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.707 0.843 -0.634 1.00 0.66 H new ATOM 0 HE1 PHE A 12 16.033 1.614 2.602 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.995 2.485 1.204 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.156 2.861 2.824 1.00 0.80 H new ATOM 188 N ALA A 13 18.352 -1.475 1.694 1.00 0.44 N ATOM 189 CA ALA A 13 19.295 -1.407 2.841 1.00 0.47 C ATOM 190 C ALA A 13 19.806 -2.812 3.146 1.00 0.33 C ATOM 191 O ALA A 13 20.986 -3.038 3.300 1.00 0.34 O ATOM 192 CB ALA A 13 18.558 -0.849 4.065 1.00 0.61 C ATOM 0 H ALA A 13 17.466 -0.991 1.842 1.00 0.44 H new ATOM 0 HA ALA A 13 20.136 -0.757 2.597 1.00 0.47 H new ATOM 0 HB1 ALA A 13 19.244 -0.797 4.910 1.00 0.61 H new ATOM 0 HB2 ALA A 13 18.183 0.149 3.840 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.723 -1.503 4.316 1.00 0.61 H new ATOM 198 N ARG A 14 18.913 -3.758 3.232 1.00 0.27 N ATOM 199 CA ARG A 14 19.324 -5.153 3.530 1.00 0.21 C ATOM 200 C ARG A 14 19.905 -5.813 2.266 1.00 0.17 C ATOM 201 O ARG A 14 20.861 -6.582 2.339 1.00 0.25 O ATOM 202 CB ARG A 14 18.108 -5.930 4.060 1.00 0.34 C ATOM 203 CG ARG A 14 17.396 -5.072 5.109 1.00 0.45 C ATOM 204 CD ARG A 14 16.095 -5.748 5.541 1.00 0.58 C ATOM 205 NE ARG A 14 14.935 -4.958 5.022 1.00 0.63 N ATOM 206 CZ ARG A 14 13.735 -5.423 5.141 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.304 -6.304 4.303 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 12.976 -5.011 6.100 1.00 0.90 N ATOM 0 H ARG A 14 17.910 -3.621 3.107 1.00 0.27 H new ATOM 0 HA ARG A 14 20.102 -5.159 4.293 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.428 -6.170 3.243 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.426 -6.876 4.498 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.044 -4.927 5.973 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.184 -4.084 4.700 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.056 -6.768 5.158 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.049 -5.814 6.628 1.00 0.58 H new ATOM 0 HE ARG A 14 15.091 -4.054 4.575 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.910 -6.631 3.550 1.00 0.78 H new ATOM 0 HH12 ARG A 14 12.358 -6.674 4.393 1.00 0.78 H new ATOM 0 HH21 ARG A 14 13.323 -4.319 6.764 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.029 -5.378 6.194 1.00 0.90 H new ATOM 239 N LEU A 16 21.768 -4.660 0.267 1.00 0.35 N ATOM 240 CA LEU A 16 23.211 -4.327 0.204 1.00 0.48 C ATOM 241 C LEU A 16 23.811 -4.644 1.564 1.00 0.45 C ATOM 242 O LEU A 16 24.975 -4.944 1.682 1.00 0.55 O ATOM 243 CB LEU A 16 23.461 -2.872 -0.148 1.00 0.57 C ATOM 244 CG LEU A 16 22.776 -1.950 0.867 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.765 -1.560 1.969 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.289 -0.687 0.155 1.00 0.68 C ATOM 0 HA LEU A 16 23.675 -4.916 -0.587 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.533 -2.674 -0.163 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.085 -2.664 -1.150 1.00 0.57 H new ATOM 0 HG LEU A 16 21.930 -2.473 1.313 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.271 -0.905 2.686 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.115 -2.458 2.479 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.615 -1.039 1.528 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.801 -0.029 0.874 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.139 -0.170 -0.291 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.579 -0.960 -0.626 1.00 0.68 H new ATOM 258 N ALA A 17 23.009 -4.608 2.596 1.00 0.34 N ATOM 259 CA ALA A 17 23.532 -4.946 3.949 1.00 0.36 C ATOM 260 C ALA A 17 24.337 -6.232 3.811 1.00 0.42 C ATOM 261 O ALA A 17 25.404 -6.371 4.370 1.00 0.50 O ATOM 262 CB ALA A 17 22.378 -5.161 4.933 1.00 0.34 C ATOM 0 H ALA A 17 22.020 -4.360 2.559 1.00 0.34 H new ATOM 0 HA ALA A 17 24.150 -4.134 4.331 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.779 -5.407 5.916 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.784 -4.250 5.001 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.749 -5.979 4.583 1.00 0.34 H new ATOM 268 N ASN A 18 23.844 -7.168 3.035 1.00 0.44 N ATOM 269 CA ASN A 18 24.625 -8.430 2.842 1.00 0.59 C ATOM 270 C ASN A 18 25.840 -8.158 1.925 1.00 0.69 C ATOM 271 O ASN A 18 26.737 -8.969 1.823 1.00 0.82 O ATOM 272 CB ASN A 18 23.740 -9.516 2.223 1.00 0.63 C ATOM 273 CG ASN A 18 22.973 -8.963 1.027 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.168 -7.741 0.653 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.188 -9.658 0.421 1.00 0.52 N flip ATOM 0 H ASN A 18 22.955 -7.116 2.537 1.00 0.44 H new ATOM 0 HA ASN A 18 24.976 -8.777 3.814 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.355 -10.360 1.909 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.040 -9.892 2.969 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.031 -10.623 0.712 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.684 -9.279 -0.381 1.00 0.52 H new ATOM 282 N TYR A 19 25.877 -7.013 1.277 1.00 0.68 N ATOM 283 CA TYR A 19 27.028 -6.661 0.386 1.00 0.82 C ATOM 284 C TYR A 19 26.840 -5.252 -0.191 1.00 0.82 C ATOM 285 O TYR A 19 27.664 -4.384 0.003 1.00 0.89 O ATOM 286 CB TYR A 19 27.156 -7.692 -0.753 1.00 0.95 C ATOM 287 CG TYR A 19 26.103 -7.435 -1.809 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.382 -6.589 -2.891 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.842 -8.026 -1.692 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.396 -6.334 -3.852 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.858 -7.774 -2.656 1.00 0.78 C ATOM 292 CZ TYR A 19 24.135 -6.927 -3.734 1.00 0.88 C ATOM 293 OH TYR A 19 23.162 -6.676 -4.678 1.00 0.91 O ATOM 0 H TYR A 19 25.148 -6.301 1.330 1.00 0.68 H new ATOM 0 HA TYR A 19 27.945 -6.678 0.976 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.150 -7.633 -1.197 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.044 -8.701 -0.355 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.357 -6.134 -2.984 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.626 -8.677 -0.858 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.609 -5.679 -4.684 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.885 -8.234 -2.567 1.00 0.78 H new ATOM 0 HH TYR A 19 22.347 -7.168 -4.446 1.00 0.91 H new