USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 15 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Set 1.1: A 6 THR OG1 : rot -34:sc= 1.18 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= -0.0209 USER MOD Single : A 1 GLY N :NH3+ -154:sc= -0.0246 (180deg=-0.201) USER MOD Single : A 2 HIS : no HE2:sc= -2.86 X(o=-2.9,f=-2.9) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.212 2.923 2.267 1.00 31.10 N ATOM 2 CA GLY A 1 -6.417 3.986 1.682 1.00 64.42 C ATOM 3 C GLY A 1 -6.215 3.805 0.189 1.00 74.03 C ATOM 4 O GLY A 1 -7.100 4.117 -0.607 1.00 32.12 O ATOM 0 H3 GLY A 1 -7.687 3.275 3.122 1.00 31.10 H new ATOM 0 HA2 GLY A 1 -6.904 4.943 1.866 1.00 64.42 H new ATOM 0 HA3 GLY A 1 -5.446 4.023 2.175 1.00 64.42 H new ATOM 8 N HIS A 2 -5.045 3.301 -0.190 1.00 63.32 N ATOM 9 CA HIS A 2 -4.728 3.080 -1.597 1.00 32.12 C ATOM 10 C HIS A 2 -3.441 2.274 -1.744 1.00 33.52 C ATOM 11 O HIS A 2 -2.912 1.746 -0.766 1.00 4.41 O ATOM 12 CB HIS A 2 -4.594 4.416 -2.327 1.00 64.23 C ATOM 13 CG HIS A 2 -3.487 5.277 -1.801 1.00 21.13 C ATOM 14 ND1 HIS A 2 -3.099 6.455 -2.404 1.00 73.23 N ATOM 15 CD2 HIS A 2 -2.685 5.126 -0.722 1.00 42.05 C ATOM 16 CE1 HIS A 2 -2.105 6.991 -1.719 1.00 51.42 C ATOM 17 NE2 HIS A 2 -1.835 6.204 -0.692 1.00 74.22 N ATOM 0 H HIS A 2 -4.301 3.038 0.457 1.00 63.32 H new ATOM 0 HA HIS A 2 -5.544 2.512 -2.043 1.00 32.12 H new ATOM 0 HB2 HIS A 2 -4.423 4.226 -3.387 1.00 64.23 H new ATOM 0 HB3 HIS A 2 -5.535 4.960 -2.248 1.00 64.23 H new ATOM 0 HD1 HIS A 2 -3.515 6.851 -3.247 1.00 73.23 H new ATOM 0 HD2 HIS A 2 -2.709 4.309 -0.016 1.00 42.05 H new ATOM 0 HE1 HIS A 2 -1.599 7.915 -1.957 1.00 51.42 H new ATOM 25 N CYS A 3 -2.944 2.182 -2.973 1.00 2.01 N ATOM 26 CA CYS A 3 -1.720 1.440 -3.249 1.00 72.31 C ATOM 27 C CYS A 3 -0.537 2.387 -3.423 1.00 52.25 C ATOM 28 O CYS A 3 -0.436 3.095 -4.426 1.00 14.14 O ATOM 29 CB CYS A 3 -1.891 0.585 -4.506 1.00 2.33 C ATOM 30 SG CYS A 3 -3.266 -0.606 -4.415 1.00 52.31 S ATOM 0 H CYS A 3 -3.370 2.612 -3.794 1.00 2.01 H new ATOM 0 HA CYS A 3 -1.519 0.789 -2.398 1.00 72.31 H new ATOM 0 HB2 CYS A 3 -2.050 1.243 -5.361 1.00 2.33 H new ATOM 0 HB3 CYS A 3 -0.965 0.041 -4.691 1.00 2.33 H new ATOM 35 N ILE A 4 0.357 2.395 -2.438 1.00 44.21 N ATOM 36 CA ILE A 4 1.534 3.254 -2.483 1.00 2.45 C ATOM 37 C ILE A 4 2.787 2.491 -2.067 1.00 15.13 C ATOM 38 O ILE A 4 2.721 1.452 -1.410 1.00 4.52 O ATOM 39 CB ILE A 4 1.368 4.484 -1.570 1.00 32.04 C ATOM 40 CG1 ILE A 4 0.536 4.122 -0.338 1.00 53.11 C ATOM 41 CG2 ILE A 4 0.722 5.628 -2.336 1.00 32.43 C ATOM 42 CD1 ILE A 4 1.133 3.004 0.488 1.00 21.44 C ATOM 0 H ILE A 4 0.288 1.817 -1.601 1.00 44.21 H new ATOM 0 HA ILE A 4 1.642 3.589 -3.515 1.00 2.45 H new ATOM 0 HB ILE A 4 2.354 4.808 -1.237 1.00 32.04 H new ATOM 0 HG12 ILE A 4 0.426 5.007 0.289 1.00 53.11 H new ATOM 0 HG13 ILE A 4 -0.465 3.832 -0.658 1.00 53.11 H new ATOM 0 HG21 ILE A 4 0.611 6.490 -1.678 1.00 32.43 H new ATOM 0 HG22 ILE A 4 1.350 5.898 -3.185 1.00 32.43 H new ATOM 0 HG23 ILE A 4 -0.259 5.317 -2.695 1.00 32.43 H new ATOM 0 HD11 ILE A 4 0.490 2.801 1.345 1.00 21.44 H new ATOM 0 HD12 ILE A 4 1.218 2.105 -0.123 1.00 21.44 H new ATOM 0 HD13 ILE A 4 2.122 3.299 0.839 1.00 21.44 H new ATOM 54 N PRO A 5 3.957 3.019 -2.456 1.00 52.44 N ATOM 55 CA PRO A 5 5.249 2.406 -2.132 1.00 11.45 C ATOM 56 C PRO A 5 5.584 2.507 -0.648 1.00 71.45 C ATOM 57 O PRO A 5 5.190 3.461 0.024 1.00 73.25 O ATOM 58 CB PRO A 5 6.245 3.218 -2.962 1.00 3.02 C ATOM 59 CG PRO A 5 5.584 4.539 -3.162 1.00 13.30 C ATOM 60 CD PRO A 5 4.110 4.256 -3.240 1.00 2.05 C ATOM 0 HA PRO A 5 5.260 1.339 -2.353 1.00 11.45 H new ATOM 0 HB2 PRO A 5 7.197 3.326 -2.443 1.00 3.02 H new ATOM 0 HB3 PRO A 5 6.455 2.732 -3.915 1.00 3.02 H new ATOM 0 HG2 PRO A 5 5.808 5.216 -2.338 1.00 13.30 H new ATOM 0 HG3 PRO A 5 5.938 5.019 -4.074 1.00 13.30 H new ATOM 0 HD2 PRO A 5 3.522 5.072 -2.821 1.00 2.05 H new ATOM 0 HD3 PRO A 5 3.781 4.122 -4.270 1.00 2.05 H new ATOM 68 N THR A 6 6.313 1.519 -0.141 1.00 1.30 N ATOM 69 CA THR A 6 6.700 1.498 1.264 1.00 4.44 C ATOM 70 C THR A 6 8.095 0.908 1.441 1.00 72.23 C ATOM 71 O THR A 6 8.791 0.628 0.465 1.00 5.35 O ATOM 72 CB THR A 6 5.702 0.685 2.110 1.00 20.51 C ATOM 73 OG1 THR A 6 5.931 -0.716 1.928 1.00 25.25 O ATOM 74 CG2 THR A 6 4.268 1.023 1.728 1.00 63.20 C ATOM 0 H THR A 6 6.648 0.722 -0.683 1.00 1.30 H new ATOM 0 HA THR A 6 6.698 2.533 1.607 1.00 4.44 H new ATOM 0 HB THR A 6 5.854 0.944 3.158 1.00 20.51 H new ATOM 0 HG1 THR A 6 6.223 -0.883 1.007 1.00 25.25 H new ATOM 0 HG21 THR A 6 3.581 0.437 2.338 1.00 63.20 H new ATOM 0 HG22 THR A 6 4.087 2.085 1.896 1.00 63.20 H new ATOM 0 HG23 THR A 6 4.107 0.790 0.675 1.00 63.20 H new ATOM 82 N THR A 7 8.499 0.722 2.694 1.00 24.22 N ATOM 83 CA THR A 7 9.811 0.166 2.999 1.00 45.14 C ATOM 84 C THR A 7 9.939 -1.260 2.476 1.00 50.45 C ATOM 85 O THR A 7 11.009 -1.674 2.029 1.00 44.32 O ATOM 86 CB THR A 7 10.086 0.172 4.514 1.00 73.22 C ATOM 87 OG1 THR A 7 8.913 -0.239 5.226 1.00 71.11 O ATOM 88 CG2 THR A 7 10.510 1.556 4.982 1.00 61.13 C ATOM 0 H THR A 7 7.936 0.948 3.514 1.00 24.22 H new ATOM 0 HA THR A 7 10.546 0.800 2.502 1.00 45.14 H new ATOM 0 HB THR A 7 10.898 -0.527 4.716 1.00 73.22 H new ATOM 0 HG1 THR A 7 9.096 -0.234 6.189 1.00 71.11 H new ATOM 0 HG21 THR A 7 10.699 1.535 6.055 1.00 61.13 H new ATOM 0 HG22 THR A 7 11.419 1.854 4.460 1.00 61.13 H new ATOM 0 HG23 THR A 7 9.717 2.272 4.767 1.00 61.13 H new ATOM 96 N SER A 8 8.842 -2.008 2.536 1.00 42.31 N ATOM 97 CA SER A 8 8.834 -3.391 2.072 1.00 24.51 C ATOM 98 C SER A 8 8.404 -3.469 0.609 1.00 15.05 C ATOM 99 O SER A 8 8.352 -4.550 0.024 1.00 72.51 O ATOM 100 CB SER A 8 7.897 -4.235 2.937 1.00 32.22 C ATOM 101 OG SER A 8 6.540 -3.988 2.612 1.00 21.11 O ATOM 0 H SER A 8 7.948 -1.680 2.901 1.00 42.31 H new ATOM 0 HA SER A 8 9.847 -3.784 2.157 1.00 24.51 H new ATOM 0 HB2 SER A 8 8.121 -5.292 2.796 1.00 32.22 H new ATOM 0 HB3 SER A 8 8.068 -4.011 3.990 1.00 32.22 H new ATOM 0 HG SER A 8 5.962 -4.541 3.178 1.00 21.11 H new ATOM 107 N GLY A 9 8.095 -2.315 0.027 1.00 73.13 N ATOM 108 CA GLY A 9 7.673 -2.274 -1.362 1.00 14.31 C ATOM 109 C GLY A 9 6.269 -1.728 -1.524 1.00 71.14 C ATOM 110 O GLY A 9 5.709 -1.114 -0.615 1.00 11.35 O ATOM 0 H GLY A 9 8.129 -1.408 0.492 1.00 73.13 H new ATOM 0 HA2 GLY A 9 8.368 -1.657 -1.932 1.00 14.31 H new ATOM 0 HA3 GLY A 9 7.720 -3.278 -1.783 1.00 14.31 H new ATOM 114 N PRO A 10 5.678 -1.947 -2.707 1.00 65.52 N ATOM 115 CA PRO A 10 4.322 -1.479 -3.015 1.00 45.22 C ATOM 116 C PRO A 10 3.256 -2.235 -2.232 1.00 51.21 C ATOM 117 O PRO A 10 3.075 -3.439 -2.415 1.00 13.24 O ATOM 118 CB PRO A 10 4.183 -1.757 -4.514 1.00 51.33 C ATOM 119 CG PRO A 10 5.134 -2.871 -4.783 1.00 74.12 C ATOM 120 CD PRO A 10 6.286 -2.671 -3.837 1.00 63.35 C ATOM 0 HA PRO A 10 4.182 -0.432 -2.747 1.00 45.22 H new ATOM 0 HB2 PRO A 10 3.162 -2.038 -4.771 1.00 51.33 H new ATOM 0 HB3 PRO A 10 4.430 -0.875 -5.105 1.00 51.33 H new ATOM 0 HG2 PRO A 10 4.658 -3.838 -4.619 1.00 74.12 H new ATOM 0 HG3 PRO A 10 5.472 -2.853 -5.819 1.00 74.12 H new ATOM 0 HD2 PRO A 10 6.716 -3.621 -3.521 1.00 63.35 H new ATOM 0 HD3 PRO A 10 7.089 -2.096 -4.298 1.00 63.35 H new ATOM 128 N ILE A 11 2.552 -1.522 -1.359 1.00 42.32 N ATOM 129 CA ILE A 11 1.503 -2.127 -0.548 1.00 21.22 C ATOM 130 C ILE A 11 0.126 -1.622 -0.966 1.00 22.10 C ATOM 131 O ILE A 11 -0.094 -0.416 -1.089 1.00 54.02 O ATOM 132 CB ILE A 11 1.711 -1.838 0.950 1.00 1.03 C ATOM 133 CG1 ILE A 11 3.079 -2.351 1.405 1.00 74.54 C ATOM 134 CG2 ILE A 11 0.600 -2.476 1.771 1.00 1.52 C ATOM 135 CD1 ILE A 11 3.255 -3.843 1.231 1.00 63.33 C ATOM 0 H ILE A 11 2.689 -0.525 -1.195 1.00 42.32 H new ATOM 0 HA ILE A 11 1.558 -3.203 -0.712 1.00 21.22 H new ATOM 0 HB ILE A 11 1.678 -0.760 1.106 1.00 1.03 H new ATOM 0 HG12 ILE A 11 3.857 -1.834 0.843 1.00 74.54 H new ATOM 0 HG13 ILE A 11 3.222 -2.097 2.455 1.00 74.54 H new ATOM 0 HG21 ILE A 11 0.760 -2.263 2.828 1.00 1.52 H new ATOM 0 HG22 ILE A 11 -0.362 -2.068 1.461 1.00 1.52 H new ATOM 0 HG23 ILE A 11 0.605 -3.555 1.613 1.00 1.52 H new ATOM 0 HD11 ILE A 11 4.248 -4.135 1.574 1.00 63.33 H new ATOM 0 HD12 ILE A 11 2.500 -4.369 1.815 1.00 63.33 H new ATOM 0 HD13 ILE A 11 3.145 -4.102 0.178 1.00 63.33 H new ATOM 147 N CYS A 12 -0.799 -2.551 -1.182 1.00 74.23 N ATOM 148 CA CYS A 12 -2.157 -2.200 -1.584 1.00 42.55 C ATOM 149 C CYS A 12 -3.121 -2.320 -0.407 1.00 10.21 C ATOM 150 O CYS A 12 -3.224 -3.375 0.220 1.00 33.24 O ATOM 151 CB CYS A 12 -2.620 -3.101 -2.730 1.00 45.33 C ATOM 152 SG CYS A 12 -2.241 -2.449 -4.388 1.00 25.11 S ATOM 0 H CYS A 12 -0.634 -3.553 -1.086 1.00 74.23 H new ATOM 0 HA CYS A 12 -2.153 -1.164 -1.923 1.00 42.55 H new ATOM 0 HB2 CYS A 12 -2.152 -4.079 -2.620 1.00 45.33 H new ATOM 0 HB3 CYS A 12 -3.696 -3.251 -2.648 1.00 45.33 H new ATOM 157 N LEU A 13 -3.824 -1.232 -0.113 1.00 12.21 N ATOM 158 CA LEU A 13 -4.780 -1.214 0.989 1.00 65.32 C ATOM 159 C LEU A 13 -6.208 -1.091 0.467 1.00 11.21 C ATOM 160 O LEU A 13 -6.460 -0.414 -0.530 1.00 53.13 O ATOM 161 CB LEU A 13 -4.471 -0.056 1.939 1.00 74.10 C ATOM 162 CG LEU A 13 -3.572 -0.388 3.131 1.00 1.24 C ATOM 163 CD1 LEU A 13 -3.308 0.857 3.963 1.00 14.33 C ATOM 164 CD2 LEU A 13 -4.200 -1.479 3.985 1.00 12.12 C ATOM 0 H LEU A 13 -3.750 -0.351 -0.622 1.00 12.21 H new ATOM 0 HA LEU A 13 -4.690 -2.155 1.532 1.00 65.32 H new ATOM 0 HB2 LEU A 13 -4.000 0.742 1.366 1.00 74.10 H new ATOM 0 HB3 LEU A 13 -5.414 0.338 2.319 1.00 74.10 H new ATOM 0 HG LEU A 13 -2.619 -0.755 2.751 1.00 1.24 H new ATOM 0 HD11 LEU A 13 -2.667 0.602 4.807 1.00 14.33 H new ATOM 0 HD12 LEU A 13 -2.815 1.609 3.347 1.00 14.33 H new ATOM 0 HD13 LEU A 13 -4.253 1.255 4.333 1.00 14.33 H new ATOM 0 HD21 LEU A 13 -3.547 -1.702 4.828 1.00 12.12 H new ATOM 0 HD22 LEU A 13 -5.167 -1.140 4.355 1.00 12.12 H new ATOM 0 HD23 LEU A 13 -4.337 -2.378 3.384 1.00 12.12 H new ATOM 176 N ARG A 14 -7.140 -1.749 1.149 1.00 53.30 N ATOM 177 CA ARG A 14 -8.543 -1.713 0.756 1.00 64.31 C ATOM 178 C ARG A 14 -9.301 -0.644 1.538 1.00 54.54 C ATOM 179 O ARG A 14 -10.489 -0.794 1.824 1.00 2.11 O ATOM 180 CB ARG A 14 -9.194 -3.080 0.979 1.00 41.54 C ATOM 181 CG ARG A 14 -8.524 -4.206 0.207 1.00 61.21 C ATOM 182 CD ARG A 14 -8.460 -3.900 -1.281 1.00 33.45 C ATOM 183 NE ARG A 14 -9.791 -3.758 -1.867 1.00 31.54 N ATOM 184 CZ ARG A 14 -10.609 -4.781 -2.091 1.00 65.32 C ATOM 185 NH1 ARG A 14 -10.234 -6.014 -1.779 1.00 25.10 N ATOM 186 NH2 ARG A 14 -11.804 -4.571 -2.629 1.00 14.33 N ATOM 0 H ARG A 14 -6.948 -2.314 1.977 1.00 53.30 H new ATOM 0 HA ARG A 14 -8.589 -1.465 -0.304 1.00 64.31 H new ATOM 0 HB2 ARG A 14 -9.170 -3.315 2.043 1.00 41.54 H new ATOM 0 HB3 ARG A 14 -10.243 -3.025 0.688 1.00 41.54 H new ATOM 0 HG2 ARG A 14 -7.516 -4.362 0.591 1.00 61.21 H new ATOM 0 HG3 ARG A 14 -9.073 -5.134 0.365 1.00 61.21 H new ATOM 0 HD2 ARG A 14 -7.894 -2.982 -1.439 1.00 33.45 H new ATOM 0 HD3 ARG A 14 -7.922 -4.698 -1.793 1.00 33.45 H new ATOM 0 HE ARG A 14 -10.110 -2.822 -2.118 1.00 31.54 H new ATOM 0 HH11 ARG A 14 -9.316 -6.179 -1.366 1.00 25.10 H new ATOM 0 HH12 ARG A 14 -10.864 -6.798 -1.952 1.00 25.10 H new ATOM 0 HH21 ARG A 14 -12.095 -3.624 -2.871 1.00 14.33 H new ATOM 0 HH22 ARG A 14 -12.431 -5.357 -2.801 1.00 14.33 H new ATOM 200 N ASP A 15 -8.604 0.433 1.884 1.00 24.22 N ATOM 201 CA ASP A 15 -9.210 1.528 2.633 1.00 32.12 C ATOM 202 C ASP A 15 -8.558 2.860 2.275 1.00 4.35 C ATOM 203 O ASP A 15 -9.232 3.885 2.175 1.00 22.54 O ATOM 204 CB ASP A 15 -9.087 1.274 4.137 1.00 42.34 C ATOM 205 CG ASP A 15 -10.299 1.757 4.907 1.00 73.23 C ATOM 206 OD1 ASP A 15 -11.419 1.300 4.598 1.00 71.31 O ATOM 207 OD2 ASP A 15 -10.129 2.595 5.817 1.00 75.24 O ATOM 0 H ASP A 15 -7.619 0.571 1.658 1.00 24.22 H new ATOM 0 HA ASP A 15 -10.265 1.578 2.365 1.00 32.12 H new ATOM 0 HB2 ASP A 15 -8.951 0.207 4.312 1.00 42.34 H new ATOM 0 HB3 ASP A 15 -8.196 1.776 4.515 1.00 42.34 H new TER 212 ASP A 15