USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -146:sc= -1.12 (180deg=-2.91!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.507 -2.674 -0.903 1.00 0.00 N ATOM 2 CA GLY A 1 2.293 -2.570 0.313 1.00 0.00 C ATOM 3 C GLY A 1 1.578 -3.137 1.525 1.00 0.00 C ATOM 4 O GLY A 1 0.563 -3.820 1.387 1.00 0.00 O ATOM 0 H3 GLY A 1 2.139 -2.837 -1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.238 -3.095 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.534 -1.523 0.496 1.00 0.00 H new ATOM 8 N PRO A 2 2.093 -2.871 2.739 1.00 0.00 N ATOM 9 CA PRO A 2 1.492 -3.368 3.974 1.00 0.00 C ATOM 10 C PRO A 2 0.283 -2.536 4.417 1.00 0.00 C ATOM 11 O PRO A 2 -0.844 -2.819 4.016 1.00 0.00 O ATOM 12 CB PRO A 2 2.640 -3.273 4.981 1.00 0.00 C ATOM 13 CG PRO A 2 3.507 -2.161 4.486 1.00 0.00 C ATOM 14 CD PRO A 2 3.304 -2.070 2.993 1.00 0.00 C ATOM 0 HA PRO A 2 1.094 -4.377 3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.267 -3.065 5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.194 -4.210 5.035 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.241 -1.221 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.554 -2.355 4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.172 -1.037 2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.163 -2.465 2.450 1.00 0.00 H new ATOM 22 N LYS A 3 0.514 -1.515 5.242 1.00 0.00 N ATOM 23 CA LYS A 3 -0.570 -0.664 5.722 1.00 0.00 C ATOM 24 C LYS A 3 -0.792 0.526 4.792 1.00 0.00 C ATOM 25 O LYS A 3 -0.189 1.584 4.971 1.00 0.00 O ATOM 26 CB LYS A 3 -0.266 -0.168 7.137 1.00 0.00 C ATOM 27 CG LYS A 3 -1.503 -0.032 8.012 1.00 0.00 C ATOM 28 CD LYS A 3 -1.781 1.421 8.367 1.00 0.00 C ATOM 29 CE LYS A 3 -0.794 1.943 9.400 1.00 0.00 C ATOM 30 NZ LYS A 3 -1.459 2.250 10.697 1.00 0.00 N ATOM 0 H LYS A 3 1.438 -1.259 5.590 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.482 -1.261 5.737 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.432 -0.857 7.613 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.233 0.799 7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.365 -0.451 7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.369 -0.611 8.926 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.725 2.033 7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.796 1.514 8.753 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.010 1.203 9.560 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.310 2.842 9.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.753 2.603 11.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.190 2.975 10.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.899 1.387 11.074 1.00 0.00 H new ATOM 44 N GLY A 4 -1.662 0.350 3.802 1.00 0.00 N ATOM 45 CA GLY A 4 -1.944 1.423 2.867 1.00 0.00 C ATOM 46 C GLY A 4 -3.380 1.404 2.381 1.00 0.00 C ATOM 47 O GLY A 4 -4.266 0.882 3.059 1.00 0.00 O ATOM 0 H GLY A 4 -2.175 -0.515 3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.738 2.381 3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.273 1.342 2.012 1.00 0.00 H new ATOM 51 N ASP A 5 -3.611 1.974 1.203 1.00 0.00 N ATOM 52 CA ASP A 5 -4.949 2.022 0.624 1.00 0.00 C ATOM 53 C ASP A 5 -5.039 1.150 -0.627 1.00 0.00 C ATOM 54 O ASP A 5 -6.123 0.715 -1.015 1.00 0.00 O ATOM 55 CB ASP A 5 -5.325 3.465 0.281 1.00 0.00 C ATOM 56 CG ASP A 5 -4.225 4.186 -0.474 1.00 0.00 C ATOM 57 OD1 ASP A 5 -3.426 4.893 0.175 1.00 0.00 O ATOM 58 OD2 ASP A 5 -4.162 4.041 -1.712 1.00 0.00 O ATOM 0 H ASP A 5 -2.888 2.410 0.630 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.650 1.634 1.363 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.235 3.468 -0.319 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.547 4.008 1.200 1.00 0.00 H new ATOM 63 N PHE A 6 -3.893 0.901 -1.255 1.00 0.00 N ATOM 64 CA PHE A 6 -3.842 0.082 -2.464 1.00 0.00 C ATOM 65 C PHE A 6 -3.201 -1.276 -2.180 1.00 0.00 C ATOM 66 O PHE A 6 -1.977 -1.404 -2.190 1.00 0.00 O ATOM 67 CB PHE A 6 -3.054 0.804 -3.559 1.00 0.00 C ATOM 68 CG PHE A 6 -3.544 2.197 -3.835 1.00 0.00 C ATOM 69 CD1 PHE A 6 -4.897 2.451 -3.993 1.00 0.00 C ATOM 70 CD2 PHE A 6 -2.651 3.251 -3.937 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.350 3.732 -4.248 1.00 0.00 C ATOM 72 CE2 PHE A 6 -3.098 4.534 -4.192 1.00 0.00 C ATOM 73 CZ PHE A 6 -4.449 4.774 -4.347 1.00 0.00 C ATOM 0 H PHE A 6 -2.987 1.254 -0.947 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.865 -0.082 -2.803 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.004 0.848 -3.270 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.108 0.220 -4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.605 1.639 -3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.593 3.068 -3.816 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.407 3.918 -4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.392 5.347 -4.270 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.801 5.776 -4.545 1.00 0.00 H new ATOM 83 N PRO A 7 -4.019 -2.313 -1.924 1.00 0.00 N ATOM 84 CA PRO A 7 -3.517 -3.662 -1.639 1.00 0.00 C ATOM 85 C PRO A 7 -2.460 -4.114 -2.642 1.00 0.00 C ATOM 86 O PRO A 7 -2.765 -4.370 -3.807 1.00 0.00 O ATOM 87 CB PRO A 7 -4.769 -4.531 -1.755 1.00 0.00 C ATOM 88 CG PRO A 7 -5.894 -3.620 -1.404 1.00 0.00 C ATOM 89 CD PRO A 7 -5.494 -2.253 -1.893 1.00 0.00 C ATOM 0 HA PRO A 7 -3.026 -3.719 -0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.882 -4.930 -2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.724 -5.384 -1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.821 -3.946 -1.875 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.069 -3.613 -0.328 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.908 -2.043 -2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.849 -1.468 -1.225 1.00 0.00 H new ATOM 97 N ASP A 8 -1.214 -4.210 -2.184 1.00 0.00 N ATOM 98 CA ASP A 8 -0.115 -4.631 -3.046 1.00 0.00 C ATOM 99 C ASP A 8 0.474 -5.959 -2.573 1.00 0.00 C ATOM 100 O ASP A 8 0.742 -6.851 -3.378 1.00 0.00 O ATOM 101 CB ASP A 8 0.970 -3.548 -3.098 1.00 0.00 C ATOM 102 CG ASP A 8 1.855 -3.526 -1.864 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.841 -4.258 -1.783 1.00 0.00 O ATOM 0 H ASP A 8 -0.942 -4.002 -1.223 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.509 -4.777 -4.052 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.591 -3.707 -3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.496 -2.573 -3.214 1.00 0.00 H new ATOM 108 N VAL A 9 0.669 -6.084 -1.264 1.00 0.00 N ATOM 109 CA VAL A 9 1.221 -7.304 -0.689 1.00 0.00 C ATOM 110 C VAL A 9 0.853 -7.430 0.787 1.00 0.00 C ATOM 111 O VAL A 9 1.635 -7.936 1.592 1.00 0.00 O ATOM 112 CB VAL A 9 2.755 -7.357 -0.838 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.418 -6.257 -0.022 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.285 -8.724 -0.433 1.00 0.00 C ATOM 0 H VAL A 9 0.453 -5.356 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 9 0.787 -8.138 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 9 3.001 -7.192 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.500 -6.315 -0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.066 -5.285 -0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.164 -6.381 1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.369 -8.742 -0.545 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.024 -8.922 0.607 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.842 -9.489 -1.070 1.00 0.00 H new ATOM 124 N GLY A 10 -0.343 -6.967 1.134 1.00 0.00 N ATOM 125 CA GLY A 10 -0.793 -7.036 2.511 1.00 0.00 C ATOM 126 C GLY A 10 -2.161 -6.414 2.706 1.00 0.00 C ATOM 127 O GLY A 10 -3.181 -7.033 2.405 1.00 0.00 O ATOM 0 H GLY A 10 -1.008 -6.545 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.823 -8.078 2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.072 -6.528 3.151 1.00 0.00 H new ATOM 131 N ASP A 11 -2.183 -5.185 3.211 1.00 0.00 N ATOM 132 CA ASP A 11 -3.437 -4.478 3.447 1.00 0.00 C ATOM 133 C ASP A 11 -3.593 -3.303 2.486 1.00 0.00 C ATOM 134 O ASP A 11 -4.710 -2.916 2.142 1.00 0.00 O ATOM 135 CB ASP A 11 -3.504 -3.982 4.892 1.00 0.00 C ATOM 136 CG ASP A 11 -3.169 -5.071 5.893 1.00 0.00 C ATOM 137 OD1 ASP A 11 -4.109 -5.698 6.424 1.00 0.00 O ATOM 138 OD2 ASP A 11 -1.967 -5.297 6.144 1.00 0.00 O ATOM 0 H ASP A 11 -1.347 -4.658 3.465 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.255 -5.177 3.271 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.812 -3.149 5.020 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.504 -3.600 5.096 1.00 0.00 H new ATOM 143 N GLY A 12 -2.469 -2.739 2.055 1.00 0.00 N ATOM 144 CA GLY A 12 -2.511 -1.615 1.139 1.00 0.00 C ATOM 145 C GLY A 12 -1.167 -0.928 0.987 1.00 0.00 C ATOM 146 O GLY A 12 -0.265 -1.121 1.802 1.00 0.00 O ATOM 0 H GLY A 12 -1.532 -3.040 2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.849 -1.961 0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.245 -0.891 1.493 1.00 0.00 H new ATOM 150 N ARG A 13 -1.038 -0.123 -0.064 1.00 0.00 N ATOM 151 CA ARG A 13 0.197 0.602 -0.336 1.00 0.00 C ATOM 152 C ARG A 13 0.018 2.097 -0.086 1.00 0.00 C ATOM 153 O ARG A 13 -1.085 2.561 0.201 1.00 0.00 O ATOM 154 CB ARG A 13 0.634 0.370 -1.783 1.00 0.00 C ATOM 155 CG ARG A 13 2.138 0.230 -1.952 1.00 0.00 C ATOM 156 CD ARG A 13 2.640 1.024 -3.147 1.00 0.00 C ATOM 157 NE ARG A 13 3.640 0.288 -3.914 1.00 0.00 N ATOM 158 CZ ARG A 13 4.930 0.228 -3.588 1.00 0.00 C ATOM 159 NH1 ARG A 13 5.377 0.849 -2.503 1.00 0.00 N ATOM 160 NH2 ARG A 13 5.774 -0.456 -4.348 1.00 0.00 N ATOM 0 H ARG A 13 -1.779 0.043 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 13 0.966 0.227 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.150 -0.531 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.284 1.200 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.640 0.574 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.395 -0.822 -2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.799 1.275 -3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.069 1.965 -2.802 1.00 0.00 H new ATOM 0 HE ARG A 13 3.333 -0.210 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.731 1.375 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.366 0.800 -2.258 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.435 -0.936 -5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.762 -0.502 -4.099 1.00 0.00 H new ATOM 174 N ILE A 14 1.110 2.845 -0.204 1.00 0.00 N ATOM 175 CA ILE A 14 1.074 4.288 0.004 1.00 0.00 C ATOM 176 C ILE A 14 1.374 5.035 -1.291 1.00 0.00 C ATOM 177 O ILE A 14 0.767 6.067 -1.580 1.00 0.00 O ATOM 178 CB ILE A 14 2.083 4.727 1.082 1.00 0.00 C ATOM 179 CG1 ILE A 14 1.935 3.861 2.334 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.889 6.198 1.421 1.00 0.00 C ATOM 181 CD1 ILE A 14 0.568 3.958 2.978 1.00 0.00 C ATOM 0 H ILE A 14 2.031 2.476 -0.442 1.00 0.00 H new ATOM 0 HA ILE A 14 0.067 4.535 0.340 1.00 0.00 H new ATOM 0 HB ILE A 14 3.092 4.595 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.131 2.821 2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.692 4.155 3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.609 6.494 2.184 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.041 6.801 0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.878 6.355 1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.535 3.318 3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.376 4.990 3.271 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.193 3.636 2.267 1.00 0.00 H new ATOM 193 N LEU A 15 2.314 4.507 -2.069 1.00 0.00 N ATOM 194 CA LEU A 15 2.695 5.123 -3.336 1.00 0.00 C ATOM 195 C LEU A 15 2.524 4.142 -4.491 1.00 0.00 C ATOM 196 O LEU A 15 3.320 3.217 -4.656 1.00 0.00 O ATOM 197 CB LEU A 15 4.144 5.610 -3.275 1.00 0.00 C ATOM 198 CG LEU A 15 4.426 6.905 -4.038 1.00 0.00 C ATOM 199 CD1 LEU A 15 3.963 6.785 -5.482 1.00 0.00 C ATOM 200 CD2 LEU A 15 3.747 8.083 -3.355 1.00 0.00 C ATOM 0 H LEU A 15 2.826 3.654 -1.844 1.00 0.00 H new ATOM 0 HA LEU A 15 2.039 5.977 -3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.418 5.755 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.791 4.826 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 15 5.502 7.079 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.172 7.716 -6.010 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.494 5.966 -5.967 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.891 6.587 -5.505 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.958 8.997 -3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.670 7.916 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.126 8.182 -2.338 1.00 0.00 H new ATOM 212 N ALA A 16 1.482 4.350 -5.289 1.00 0.00 N ATOM 213 CA ALA A 16 1.207 3.483 -6.429 1.00 0.00 C ATOM 214 C ALA A 16 0.858 4.301 -7.668 1.00 0.00 C ATOM 215 O ALA A 16 -0.194 4.938 -7.728 1.00 0.00 O ATOM 216 CB ALA A 16 0.080 2.518 -6.097 1.00 0.00 C ATOM 0 H ALA A 16 0.814 5.111 -5.167 1.00 0.00 H new ATOM 0 HA ALA A 16 2.109 2.910 -6.646 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.115 1.877 -6.957 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.367 1.904 -5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.821 3.081 -5.853 1.00 0.00 H new ATOM 222 N GLY A 17 1.747 4.278 -8.656 1.00 0.00 N ATOM 223 CA GLY A 17 1.514 5.021 -9.880 1.00 0.00 C ATOM 224 C GLY A 17 1.955 6.467 -9.775 1.00 0.00 C ATOM 225 O GLY A 17 3.036 6.718 -9.201 1.00 0.00 O ATOM 226 OXT GLY A 17 1.220 7.349 -10.266 1.00 0.00 O ATOM 0 H GLY A 17 2.624 3.758 -8.630 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.048 4.541 -10.700 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.453 4.985 -10.126 1.00 0.00 H new TER 230 GLY A 17