USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 157:sc= -0.119 (180deg=-0.391) USER MOD Single : A 4 THR OG1 : rot 98:sc= 1.52 USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.033) USER MOD Single : A 6 SER OG : rot -93:sc= -0.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.693 -1.340 4.519 1.00 0.00 N ATOM 2 CA GLY A 1 -6.833 -2.361 5.052 1.00 0.00 C ATOM 3 C GLY A 1 -6.065 -3.004 3.949 1.00 0.00 C ATOM 4 O GLY A 1 -6.143 -4.215 3.734 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.479 -1.170 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.147 -1.927 5.780 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.425 -3.109 5.579 1.00 0.00 H new ATOM 8 N ARG A 2 -5.345 -2.196 3.234 1.00 0.00 N ATOM 9 CA ARG A 2 -4.625 -2.622 2.069 1.00 0.00 C ATOM 10 C ARG A 2 -3.357 -1.808 1.929 1.00 0.00 C ATOM 11 O ARG A 2 -3.412 -0.598 1.751 1.00 0.00 O ATOM 12 CB ARG A 2 -5.547 -2.448 0.857 1.00 0.00 C ATOM 13 CG ARG A 2 -4.923 -2.618 -0.516 1.00 0.00 C ATOM 14 CD ARG A 2 -5.997 -2.504 -1.600 1.00 0.00 C ATOM 15 NE ARG A 2 -6.908 -1.365 -1.361 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.482 -0.592 -2.283 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.282 -0.800 -3.580 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.288 0.373 -1.879 1.00 0.00 N ATOM 0 H ARG A 2 -5.238 -1.204 3.446 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.332 -3.669 2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.364 -3.163 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.988 -1.452 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.156 -1.859 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.430 -3.588 -0.582 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.519 -2.388 -2.573 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.574 -3.428 -1.637 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.120 -1.147 -0.387 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.679 -1.563 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.731 -0.196 -4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.458 0.512 -0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.741 0.979 -2.563 1.00 0.00 H new ATOM 32 N CYS A 3 -2.240 -2.459 2.060 1.00 0.00 N ATOM 33 CA CYS A 3 -0.954 -1.825 1.927 1.00 0.00 C ATOM 34 C CYS A 3 -0.156 -2.539 0.883 1.00 0.00 C ATOM 35 O CYS A 3 -0.139 -3.774 0.852 1.00 0.00 O ATOM 36 CB CYS A 3 -0.184 -1.849 3.249 1.00 0.00 C ATOM 37 SG CYS A 3 -0.931 -0.883 4.600 1.00 0.00 S ATOM 0 H CYS A 3 -2.191 -3.457 2.265 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.114 -0.786 1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.086 -2.884 3.575 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.824 -1.475 3.071 1.00 0.00 H new ATOM 42 N THR A 4 0.469 -1.794 0.015 1.00 0.00 N ATOM 43 CA THR A 4 1.306 -2.369 -0.986 1.00 0.00 C ATOM 44 C THR A 4 2.564 -2.919 -0.336 1.00 0.00 C ATOM 45 O THR A 4 3.147 -2.281 0.563 1.00 0.00 O ATOM 46 CB THR A 4 1.680 -1.330 -2.067 1.00 0.00 C ATOM 47 OG1 THR A 4 2.279 -0.174 -1.452 1.00 0.00 O ATOM 48 CG2 THR A 4 0.448 -0.905 -2.850 1.00 0.00 C ATOM 0 H THR A 4 0.410 -0.776 -0.014 1.00 0.00 H new ATOM 0 HA THR A 4 0.759 -3.176 -1.473 1.00 0.00 H new ATOM 0 HB THR A 4 2.393 -1.789 -2.752 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.255 -0.243 -1.507 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.732 -0.173 -3.606 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.007 -1.776 -3.335 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.280 -0.461 -2.171 1.00 0.00 H new ATOM 56 N LYS A 5 2.950 -4.111 -0.721 1.00 0.00 N ATOM 57 CA LYS A 5 4.176 -4.687 -0.220 1.00 0.00 C ATOM 58 C LYS A 5 5.334 -4.159 -1.055 1.00 0.00 C ATOM 59 O LYS A 5 6.510 -4.274 -0.690 1.00 0.00 O ATOM 60 CB LYS A 5 4.102 -6.220 -0.211 1.00 0.00 C ATOM 61 CG LYS A 5 2.938 -6.775 0.614 1.00 0.00 C ATOM 62 CD LYS A 5 3.010 -6.323 2.073 1.00 0.00 C ATOM 63 CE LYS A 5 1.792 -6.774 2.872 1.00 0.00 C ATOM 64 NZ LYS A 5 1.662 -8.242 2.930 1.00 0.00 N ATOM 0 H LYS A 5 2.436 -4.700 -1.377 1.00 0.00 H new ATOM 0 HA LYS A 5 4.335 -4.392 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.011 -6.577 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.037 -6.618 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.994 -6.447 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.948 -7.864 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.914 -6.724 2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.087 -5.236 2.112 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.861 -6.379 3.886 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.892 -6.351 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.880 -8.496 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.467 -8.611 1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.547 -8.655 3.287 1.00 0.00 H new ATOM 78 N SER A 6 4.980 -3.571 -2.172 1.00 0.00 N ATOM 79 CA SER A 6 5.888 -2.882 -3.013 1.00 0.00 C ATOM 80 C SER A 6 6.093 -1.470 -2.457 1.00 0.00 C ATOM 81 O SER A 6 5.145 -0.856 -1.939 1.00 0.00 O ATOM 82 CB SER A 6 5.321 -2.858 -4.431 1.00 0.00 C ATOM 83 OG SER A 6 3.920 -2.547 -4.416 1.00 0.00 O ATOM 0 H SER A 6 4.021 -3.567 -2.518 1.00 0.00 H new ATOM 0 HA SER A 6 6.857 -3.380 -3.044 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.855 -2.119 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.478 -3.826 -4.906 1.00 0.00 H new ATOM 0 HG SER A 6 3.401 -3.378 -4.398 1.00 0.00 H new ATOM 89 N ILE A 7 7.309 -0.985 -2.532 1.00 0.00 N ATOM 90 CA ILE A 7 7.657 0.326 -2.016 1.00 0.00 C ATOM 91 C ILE A 7 7.399 1.364 -3.130 1.00 0.00 C ATOM 92 O ILE A 7 7.657 1.070 -4.305 1.00 0.00 O ATOM 93 CB ILE A 7 9.167 0.336 -1.577 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.453 -0.818 -0.590 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.583 1.665 -0.952 1.00 0.00 C ATOM 96 CD1 ILE A 7 8.633 -0.780 0.692 1.00 0.00 C ATOM 0 H ILE A 7 8.091 -1.487 -2.953 1.00 0.00 H new ATOM 0 HA ILE A 7 7.052 0.572 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 7 9.758 0.198 -2.482 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.266 -1.765 -1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.511 -0.800 -0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.634 1.620 -0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.438 2.468 -1.674 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.975 1.858 -0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.902 -1.628 1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.836 0.148 1.227 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.572 -0.832 0.447 1.00 0.00 H new ATOM 108 N PRO A 8 6.877 2.577 -2.813 1.00 0.00 N ATOM 109 CA PRO A 8 6.554 3.013 -1.442 1.00 0.00 C ATOM 110 C PRO A 8 5.319 2.314 -0.866 1.00 0.00 C ATOM 111 O PRO A 8 4.385 1.981 -1.601 1.00 0.00 O ATOM 112 CB PRO A 8 6.289 4.513 -1.605 1.00 0.00 C ATOM 113 CG PRO A 8 5.807 4.655 -3.001 1.00 0.00 C ATOM 114 CD PRO A 8 6.550 3.624 -3.799 1.00 0.00 C ATOM 0 HA PRO A 8 7.357 2.773 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.545 4.865 -0.890 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.194 5.097 -1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.731 4.494 -3.061 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.001 5.658 -3.381 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.938 3.231 -4.611 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.450 4.041 -4.251 1.00 0.00 H new ATOM 122 N PRO A 9 5.316 2.062 0.458 1.00 0.00 N ATOM 123 CA PRO A 9 4.196 1.419 1.132 1.00 0.00 C ATOM 124 C PRO A 9 2.956 2.314 1.103 1.00 0.00 C ATOM 125 O PRO A 9 2.850 3.306 1.840 1.00 0.00 O ATOM 126 CB PRO A 9 4.692 1.209 2.567 1.00 0.00 C ATOM 127 CG PRO A 9 5.800 2.188 2.745 1.00 0.00 C ATOM 128 CD PRO A 9 6.409 2.392 1.394 1.00 0.00 C ATOM 0 HA PRO A 9 3.900 0.485 0.655 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.894 1.382 3.289 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.041 0.187 2.717 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.425 3.129 3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.540 1.812 3.451 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.752 3.418 1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.273 1.745 1.243 1.00 0.00 H new ATOM 136 N ARG A 10 2.079 2.013 0.217 1.00 0.00 N ATOM 137 CA ARG A 10 0.893 2.768 0.018 1.00 0.00 C ATOM 138 C ARG A 10 -0.240 2.034 0.690 1.00 0.00 C ATOM 139 O ARG A 10 -0.541 0.891 0.334 1.00 0.00 O ATOM 140 CB ARG A 10 0.652 2.879 -1.478 1.00 0.00 C ATOM 141 CG ARG A 10 -0.427 3.848 -1.912 1.00 0.00 C ATOM 142 CD ARG A 10 -0.576 3.820 -3.432 1.00 0.00 C ATOM 143 NE ARG A 10 0.695 4.106 -4.124 1.00 0.00 N ATOM 144 CZ ARG A 10 1.439 3.194 -4.789 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.018 1.938 -4.904 1.00 0.00 N ATOM 146 NH2 ARG A 10 2.595 3.551 -5.336 1.00 0.00 N ATOM 0 H ARG A 10 2.167 1.212 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 10 0.972 3.770 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.587 3.172 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.397 1.890 -1.858 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.374 3.585 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.176 4.856 -1.582 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.943 2.841 -3.741 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.325 4.552 -3.735 1.00 0.00 H new ATOM 0 HE ARG A 10 1.039 5.066 -4.099 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.129 1.658 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.584 1.254 -5.407 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.922 4.514 -5.255 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.156 2.863 -5.838 1.00 0.00 H new ATOM 160 N CYS A 11 -0.814 2.641 1.682 1.00 0.00 N ATOM 161 CA CYS A 11 -1.889 2.027 2.401 1.00 0.00 C ATOM 162 C CYS A 11 -3.176 2.745 2.146 1.00 0.00 C ATOM 163 O CYS A 11 -3.199 3.965 1.929 1.00 0.00 O ATOM 164 CB CYS A 11 -1.605 1.968 3.899 1.00 0.00 C ATOM 165 SG CYS A 11 -0.153 0.972 4.350 1.00 0.00 S ATOM 0 H CYS A 11 -0.554 3.569 2.015 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.979 1.003 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.463 2.983 4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.480 1.563 4.407 1.00 0.00 H new ATOM 170 N PHE A 12 -4.221 1.999 2.116 1.00 0.00 N ATOM 171 CA PHE A 12 -5.523 2.518 1.953 1.00 0.00 C ATOM 172 C PHE A 12 -6.326 2.121 3.183 1.00 0.00 C ATOM 173 O PHE A 12 -6.064 1.053 3.773 1.00 0.00 O ATOM 174 CB PHE A 12 -6.155 1.972 0.670 1.00 0.00 C ATOM 175 CG PHE A 12 -5.358 2.262 -0.574 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.585 1.276 -1.165 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.377 3.518 -1.145 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.851 1.540 -2.301 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.643 3.790 -2.282 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.882 2.798 -2.861 1.00 0.00 C ATOM 0 H PHE A 12 -4.189 0.984 2.207 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.503 3.604 1.858 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.278 0.893 0.768 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.152 2.398 0.558 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.557 0.288 -0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.974 4.298 -0.697 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.253 0.762 -2.751 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.665 4.778 -2.717 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.310 3.007 -3.753 1.00 0.00 H new ATOM 190 N PRO A 13 -7.306 2.953 3.600 1.00 0.00 N ATOM 191 CA PRO A 13 -8.098 2.737 4.829 1.00 0.00 C ATOM 192 C PRO A 13 -8.917 1.448 4.835 1.00 0.00 C ATOM 193 O PRO A 13 -9.446 1.058 5.873 1.00 0.00 O ATOM 194 CB PRO A 13 -9.036 3.938 4.874 1.00 0.00 C ATOM 195 CG PRO A 13 -8.390 4.955 4.018 1.00 0.00 C ATOM 196 CD PRO A 13 -7.717 4.192 2.923 1.00 0.00 C ATOM 0 HA PRO A 13 -7.435 2.640 5.689 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.027 3.680 4.502 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.163 4.302 5.893 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.125 5.652 3.615 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.669 5.544 4.585 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.394 3.994 2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.863 4.734 2.517 1.00 0.00 H new ATOM 204 N ASP A 14 -9.007 0.786 3.699 1.00 0.00 N ATOM 205 CA ASP A 14 -9.755 -0.459 3.602 1.00 0.00 C ATOM 206 C ASP A 14 -8.930 -1.621 4.154 1.00 0.00 C ATOM 207 O ASP A 14 -9.420 -2.745 4.260 1.00 0.00 O ATOM 208 CB ASP A 14 -10.173 -0.759 2.153 1.00 0.00 C ATOM 209 CG ASP A 14 -9.012 -1.122 1.255 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.803 -2.319 0.989 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.295 -0.217 0.800 1.00 0.00 O ATOM 0 H ASP A 14 -8.572 1.087 2.827 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.660 -0.343 4.198 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.893 -1.578 2.153 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.682 0.113 1.742 1.00 0.00 H new