USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 H3 : A 1 GLY N : A 15 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -2.32 K(o=-2.3,f=-4.1) USER MOD Single : A 6 THR OG1 : rot -82:sc= 1.23 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.016 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.966 3.082 1.404 1.00 23.45 N ATOM 2 CA GLY A 1 -6.991 4.057 0.953 1.00 65.31 C ATOM 3 C GLY A 1 -6.605 3.863 -0.501 1.00 32.12 C ATOM 4 O GLY A 1 -7.383 4.172 -1.404 1.00 61.44 O ATOM 0 H2 GLY A 1 -8.196 3.258 2.403 1.00 23.45 H new ATOM 0 HA2 GLY A 1 -7.396 5.060 1.087 1.00 65.31 H new ATOM 0 HA3 GLY A 1 -6.098 3.988 1.575 1.00 65.31 H new ATOM 8 N HIS A 2 -5.400 3.349 -0.728 1.00 31.44 N ATOM 9 CA HIS A 2 -4.913 3.114 -2.083 1.00 75.42 C ATOM 10 C HIS A 2 -3.617 2.311 -2.062 1.00 1.33 C ATOM 11 O HIS A 2 -3.205 1.804 -1.018 1.00 12.22 O ATOM 12 CB HIS A 2 -4.691 4.445 -2.805 1.00 13.42 C ATOM 13 CG HIS A 2 -3.634 5.298 -2.174 1.00 71.15 C ATOM 14 ND1 HIS A 2 -3.066 5.012 -0.951 1.00 12.41 N ATOM 15 CD2 HIS A 2 -3.042 6.437 -2.605 1.00 54.50 C ATOM 16 CE1 HIS A 2 -2.170 5.938 -0.656 1.00 20.44 C ATOM 17 NE2 HIS A 2 -2.137 6.814 -1.644 1.00 3.23 N ATOM 0 H HIS A 2 -4.744 3.088 0.008 1.00 31.44 H new ATOM 0 HA HIS A 2 -5.667 2.539 -2.620 1.00 75.42 H new ATOM 0 HB2 HIS A 2 -4.416 4.246 -3.841 1.00 13.42 H new ATOM 0 HB3 HIS A 2 -5.629 4.999 -2.826 1.00 13.42 H new ATOM 0 HD2 HIS A 2 -3.244 6.953 -3.532 1.00 54.50 H new ATOM 0 HE1 HIS A 2 -1.568 5.972 0.240 1.00 20.44 H new ATOM 0 HE2 HIS A 2 -1.536 7.637 -1.686 1.00 3.23 H new ATOM 25 N CYS A 3 -2.978 2.196 -3.222 1.00 71.15 N ATOM 26 CA CYS A 3 -1.729 1.453 -3.338 1.00 74.22 C ATOM 27 C CYS A 3 -0.535 2.401 -3.401 1.00 75.21 C ATOM 28 O CYS A 3 -0.374 3.149 -4.366 1.00 24.13 O ATOM 29 CB CYS A 3 -1.755 0.564 -4.583 1.00 33.11 C ATOM 30 SG CYS A 3 -3.279 -0.417 -4.765 1.00 53.00 S ATOM 0 H CYS A 3 -3.305 2.608 -4.096 1.00 71.15 H new ATOM 0 HA CYS A 3 -1.625 0.825 -2.453 1.00 74.22 H new ATOM 0 HB2 CYS A 3 -1.631 1.191 -5.466 1.00 33.11 H new ATOM 0 HB3 CYS A 3 -0.902 -0.113 -4.551 1.00 33.11 H new ATOM 35 N ILE A 4 0.297 2.364 -2.367 1.00 74.24 N ATOM 36 CA ILE A 4 1.477 3.219 -2.305 1.00 20.54 C ATOM 37 C ILE A 4 2.709 2.426 -1.885 1.00 23.32 C ATOM 38 O ILE A 4 2.613 1.344 -1.304 1.00 44.25 O ATOM 39 CB ILE A 4 1.274 4.389 -1.324 1.00 13.35 C ATOM 40 CG1 ILE A 4 0.376 3.958 -0.162 1.00 11.11 C ATOM 41 CG2 ILE A 4 0.677 5.587 -2.045 1.00 63.22 C ATOM 42 CD1 ILE A 4 0.924 2.787 0.623 1.00 35.32 C ATOM 0 H ILE A 4 0.177 1.752 -1.560 1.00 74.24 H new ATOM 0 HA ILE A 4 1.630 3.619 -3.307 1.00 20.54 H new ATOM 0 HB ILE A 4 2.244 4.679 -0.921 1.00 13.35 H new ATOM 0 HG12 ILE A 4 0.237 4.803 0.512 1.00 11.11 H new ATOM 0 HG13 ILE A 4 -0.608 3.695 -0.552 1.00 11.11 H new ATOM 0 HG21 ILE A 4 0.540 6.405 -1.338 1.00 63.22 H new ATOM 0 HG22 ILE A 4 1.350 5.905 -2.842 1.00 63.22 H new ATOM 0 HG23 ILE A 4 -0.287 5.311 -2.473 1.00 63.22 H new ATOM 0 HD11 ILE A 4 0.236 2.536 1.430 1.00 35.32 H new ATOM 0 HD12 ILE A 4 1.037 1.927 -0.037 1.00 35.32 H new ATOM 0 HD13 ILE A 4 1.894 3.052 1.043 1.00 35.32 H new ATOM 54 N PRO A 5 3.896 2.975 -2.182 1.00 3.24 N ATOM 55 CA PRO A 5 5.172 2.337 -1.843 1.00 33.25 C ATOM 56 C PRO A 5 5.438 2.336 -0.342 1.00 54.12 C ATOM 57 O PRO A 5 4.996 3.232 0.378 1.00 72.44 O ATOM 58 CB PRO A 5 6.205 3.200 -2.570 1.00 54.35 C ATOM 59 CG PRO A 5 5.555 4.533 -2.708 1.00 20.41 C ATOM 60 CD PRO A 5 4.085 4.262 -2.873 1.00 4.13 C ATOM 0 HA PRO A 5 5.194 1.287 -2.136 1.00 33.25 H new ATOM 0 HB2 PRO A 5 7.133 3.269 -2.003 1.00 54.35 H new ATOM 0 HB3 PRO A 5 6.457 2.780 -3.544 1.00 54.35 H new ATOM 0 HG2 PRO A 5 5.742 5.151 -1.830 1.00 20.41 H new ATOM 0 HG3 PRO A 5 5.951 5.073 -3.568 1.00 20.41 H new ATOM 0 HD2 PRO A 5 3.478 5.050 -2.427 1.00 4.13 H new ATOM 0 HD3 PRO A 5 3.803 4.199 -3.924 1.00 4.13 H new ATOM 68 N THR A 6 6.165 1.326 0.126 1.00 35.33 N ATOM 69 CA THR A 6 6.488 1.209 1.542 1.00 42.13 C ATOM 70 C THR A 6 7.904 0.679 1.740 1.00 3.13 C ATOM 71 O THR A 6 8.602 0.366 0.774 1.00 12.41 O ATOM 72 CB THR A 6 5.498 0.281 2.271 1.00 72.02 C ATOM 73 OG1 THR A 6 5.793 -1.087 1.966 1.00 73.13 O ATOM 74 CG2 THR A 6 4.066 0.598 1.871 1.00 30.30 C ATOM 0 H THR A 6 6.541 0.577 -0.456 1.00 35.33 H new ATOM 0 HA THR A 6 6.414 2.210 1.966 1.00 42.13 H new ATOM 0 HB THR A 6 5.603 0.444 3.344 1.00 72.02 H new ATOM 0 HG1 THR A 6 5.394 -1.323 1.103 1.00 73.13 H new ATOM 0 HG21 THR A 6 3.385 -0.070 2.398 1.00 30.30 H new ATOM 0 HG22 THR A 6 3.836 1.631 2.132 1.00 30.30 H new ATOM 0 HG23 THR A 6 3.950 0.460 0.796 1.00 30.30 H new ATOM 82 N THR A 7 8.324 0.578 2.998 1.00 63.30 N ATOM 83 CA THR A 7 9.656 0.086 3.321 1.00 10.24 C ATOM 84 C THR A 7 9.915 -1.270 2.673 1.00 23.42 C ATOM 85 O THR A 7 11.041 -1.577 2.283 1.00 23.44 O ATOM 86 CB THR A 7 9.853 -0.042 4.844 1.00 23.40 C ATOM 87 OG1 THR A 7 8.637 -0.481 5.461 1.00 5.03 O ATOM 88 CG2 THR A 7 10.282 1.287 5.447 1.00 2.51 C ATOM 0 H THR A 7 7.760 0.831 3.809 1.00 63.30 H new ATOM 0 HA THR A 7 10.365 0.815 2.928 1.00 10.24 H new ATOM 0 HB THR A 7 10.638 -0.776 5.026 1.00 23.40 H new ATOM 0 HG1 THR A 7 8.771 -0.561 6.428 1.00 5.03 H new ATOM 0 HG21 THR A 7 10.415 1.172 6.523 1.00 2.51 H new ATOM 0 HG22 THR A 7 11.223 1.604 4.997 1.00 2.51 H new ATOM 0 HG23 THR A 7 9.516 2.038 5.254 1.00 2.51 H new ATOM 96 N SER A 8 8.864 -2.076 2.558 1.00 74.34 N ATOM 97 CA SER A 8 8.978 -3.400 1.958 1.00 12.31 C ATOM 98 C SER A 8 8.679 -3.346 0.464 1.00 1.52 C ATOM 99 O SER A 8 9.135 -4.195 -0.303 1.00 71.32 O ATOM 100 CB SER A 8 8.024 -4.379 2.646 1.00 54.24 C ATOM 101 OG SER A 8 6.738 -4.338 2.055 1.00 31.01 O ATOM 0 H SER A 8 7.924 -1.835 2.872 1.00 74.34 H new ATOM 0 HA SER A 8 10.002 -3.747 2.094 1.00 12.31 H new ATOM 0 HB2 SER A 8 8.426 -5.390 2.580 1.00 54.24 H new ATOM 0 HB3 SER A 8 7.949 -4.134 3.706 1.00 54.24 H new ATOM 0 HG SER A 8 6.148 -4.973 2.511 1.00 31.01 H new ATOM 107 N GLY A 9 7.909 -2.343 0.056 1.00 51.13 N ATOM 108 CA GLY A 9 7.561 -2.196 -1.346 1.00 14.32 C ATOM 109 C GLY A 9 6.150 -1.678 -1.541 1.00 3.04 C ATOM 110 O GLY A 9 5.494 -1.230 -0.601 1.00 5.05 O ATOM 0 H GLY A 9 7.519 -1.629 0.671 1.00 51.13 H new ATOM 0 HA2 GLY A 9 8.265 -1.513 -1.822 1.00 14.32 H new ATOM 0 HA3 GLY A 9 7.664 -3.159 -1.846 1.00 14.32 H new ATOM 114 N PRO A 10 5.663 -1.736 -2.790 1.00 61.25 N ATOM 115 CA PRO A 10 4.316 -1.272 -3.136 1.00 13.41 C ATOM 116 C PRO A 10 3.228 -2.175 -2.565 1.00 71.11 C ATOM 117 O PRO A 10 3.118 -3.342 -2.939 1.00 1.45 O ATOM 118 CB PRO A 10 4.305 -1.323 -4.666 1.00 62.31 C ATOM 119 CG PRO A 10 5.325 -2.351 -5.017 1.00 24.03 C ATOM 120 CD PRO A 10 6.390 -2.257 -3.960 1.00 34.35 C ATOM 0 HA PRO A 10 4.108 -0.283 -2.728 1.00 13.41 H new ATOM 0 HB2 PRO A 10 3.321 -1.596 -5.046 1.00 62.31 H new ATOM 0 HB3 PRO A 10 4.555 -0.353 -5.096 1.00 62.31 H new ATOM 0 HG2 PRO A 10 4.883 -3.347 -5.038 1.00 24.03 H new ATOM 0 HG3 PRO A 10 5.741 -2.166 -6.007 1.00 24.03 H new ATOM 0 HD2 PRO A 10 6.839 -3.229 -3.754 1.00 34.35 H new ATOM 0 HD3 PRO A 10 7.198 -1.590 -4.261 1.00 34.35 H new ATOM 128 N ILE A 11 2.426 -1.627 -1.658 1.00 60.31 N ATOM 129 CA ILE A 11 1.346 -2.383 -1.038 1.00 34.11 C ATOM 130 C ILE A 11 -0.010 -1.748 -1.330 1.00 63.34 C ATOM 131 O ILE A 11 -0.156 -0.526 -1.290 1.00 73.24 O ATOM 132 CB ILE A 11 1.534 -2.485 0.487 1.00 32.34 C ATOM 133 CG1 ILE A 11 2.948 -2.964 0.818 1.00 0.25 C ATOM 134 CG2 ILE A 11 0.496 -3.422 1.087 1.00 0.31 C ATOM 135 CD1 ILE A 11 3.230 -3.037 2.303 1.00 24.45 C ATOM 0 H ILE A 11 2.504 -0.662 -1.337 1.00 60.31 H new ATOM 0 HA ILE A 11 1.375 -3.384 -1.468 1.00 34.11 H new ATOM 0 HB ILE A 11 1.396 -1.495 0.922 1.00 32.34 H new ATOM 0 HG12 ILE A 11 3.101 -3.950 0.379 1.00 0.25 H new ATOM 0 HG13 ILE A 11 3.669 -2.292 0.352 1.00 0.25 H new ATOM 0 HG21 ILE A 11 0.642 -3.484 2.165 1.00 0.31 H new ATOM 0 HG22 ILE A 11 -0.503 -3.040 0.877 1.00 0.31 H new ATOM 0 HG23 ILE A 11 0.605 -4.414 0.649 1.00 0.31 H new ATOM 0 HD11 ILE A 11 4.251 -3.384 2.463 1.00 24.45 H new ATOM 0 HD12 ILE A 11 3.110 -2.048 2.745 1.00 24.45 H new ATOM 0 HD13 ILE A 11 2.533 -3.732 2.772 1.00 24.45 H new ATOM 147 N CYS A 12 -0.998 -2.584 -1.625 1.00 31.01 N ATOM 148 CA CYS A 12 -2.343 -2.106 -1.924 1.00 55.42 C ATOM 149 C CYS A 12 -3.225 -2.150 -0.679 1.00 50.41 C ATOM 150 O CYS A 12 -3.741 -3.204 -0.308 1.00 14.25 O ATOM 151 CB CYS A 12 -2.971 -2.946 -3.037 1.00 11.20 C ATOM 152 SG CYS A 12 -2.542 -2.393 -4.719 1.00 12.31 S ATOM 0 H CYS A 12 -0.893 -3.598 -1.664 1.00 31.01 H new ATOM 0 HA CYS A 12 -2.267 -1.071 -2.259 1.00 55.42 H new ATOM 0 HB2 CYS A 12 -2.657 -3.983 -2.916 1.00 11.20 H new ATOM 0 HB3 CYS A 12 -4.055 -2.926 -2.925 1.00 11.20 H new ATOM 157 N LEU A 13 -3.393 -0.998 -0.039 1.00 42.20 N ATOM 158 CA LEU A 13 -4.213 -0.904 1.164 1.00 12.41 C ATOM 159 C LEU A 13 -5.697 -0.929 0.815 1.00 2.11 C ATOM 160 O LEU A 13 -6.128 -0.297 -0.149 1.00 71.30 O ATOM 161 CB LEU A 13 -3.879 0.375 1.933 1.00 71.42 C ATOM 162 CG LEU A 13 -2.703 0.286 2.906 1.00 71.40 C ATOM 163 CD1 LEU A 13 -3.094 -0.503 4.146 1.00 2.51 C ATOM 164 CD2 LEU A 13 -1.497 -0.345 2.228 1.00 5.30 C ATOM 0 H LEU A 13 -2.973 -0.116 -0.333 1.00 42.20 H new ATOM 0 HA LEU A 13 -3.993 -1.767 1.793 1.00 12.41 H new ATOM 0 HB2 LEU A 13 -3.668 1.164 1.211 1.00 71.42 H new ATOM 0 HB3 LEU A 13 -4.764 0.681 2.491 1.00 71.42 H new ATOM 0 HG LEU A 13 -2.434 1.296 3.214 1.00 71.40 H new ATOM 0 HD11 LEU A 13 -2.244 -0.556 4.827 1.00 2.51 H new ATOM 0 HD12 LEU A 13 -3.928 -0.008 4.644 1.00 2.51 H new ATOM 0 HD13 LEU A 13 -3.390 -1.511 3.857 1.00 2.51 H new ATOM 0 HD21 LEU A 13 -0.670 -0.400 2.935 1.00 5.30 H new ATOM 0 HD22 LEU A 13 -1.753 -1.349 1.890 1.00 5.30 H new ATOM 0 HD23 LEU A 13 -1.202 0.262 1.372 1.00 5.30 H new ATOM 176 N ARG A 14 -6.473 -1.663 1.606 1.00 70.34 N ATOM 177 CA ARG A 14 -7.910 -1.769 1.381 1.00 11.13 C ATOM 178 C ARG A 14 -8.670 -0.755 2.231 1.00 13.04 C ATOM 179 O ARG A 14 -9.771 -1.032 2.708 1.00 13.22 O ATOM 180 CB ARG A 14 -8.394 -3.185 1.701 1.00 64.21 C ATOM 181 CG ARG A 14 -7.733 -4.260 0.854 1.00 1.33 C ATOM 182 CD ARG A 14 -7.864 -3.959 -0.631 1.00 12.05 C ATOM 183 NE ARG A 14 -7.351 -5.048 -1.457 1.00 4.31 N ATOM 184 CZ ARG A 14 -7.640 -5.193 -2.745 1.00 34.35 C ATOM 185 NH1 ARG A 14 -8.437 -4.323 -3.351 1.00 11.52 N ATOM 186 NH2 ARG A 14 -7.135 -6.211 -3.430 1.00 45.05 N ATOM 0 H ARG A 14 -6.131 -2.193 2.408 1.00 70.34 H new ATOM 0 HA ARG A 14 -8.105 -1.554 0.330 1.00 11.13 H new ATOM 0 HB2 ARG A 14 -8.204 -3.396 2.753 1.00 64.21 H new ATOM 0 HB3 ARG A 14 -9.473 -3.233 1.556 1.00 64.21 H new ATOM 0 HG2 ARG A 14 -6.678 -4.336 1.119 1.00 1.33 H new ATOM 0 HG3 ARG A 14 -8.187 -5.227 1.072 1.00 1.33 H new ATOM 0 HD2 ARG A 14 -8.912 -3.782 -0.874 1.00 12.05 H new ATOM 0 HD3 ARG A 14 -7.324 -3.042 -0.864 1.00 12.05 H new ATOM 0 HE ARG A 14 -6.737 -5.735 -1.021 1.00 4.31 H new ATOM 0 HH11 ARG A 14 -8.829 -3.540 -2.828 1.00 11.52 H new ATOM 0 HH12 ARG A 14 -8.657 -4.437 -4.340 1.00 11.52 H new ATOM 0 HH21 ARG A 14 -6.524 -6.884 -2.967 1.00 45.05 H new ATOM 0 HH22 ARG A 14 -7.358 -6.321 -4.419 1.00 45.05 H new ATOM 200 N ASP A 15 -8.075 0.418 2.417 1.00 14.11 N ATOM 201 CA ASP A 15 -8.696 1.472 3.210 1.00 41.34 C ATOM 202 C ASP A 15 -8.249 2.849 2.727 1.00 22.41 C ATOM 203 O ASP A 15 -8.359 3.838 3.453 1.00 21.03 O ATOM 204 CB ASP A 15 -8.348 1.300 4.689 1.00 33.25 C ATOM 205 CG ASP A 15 -9.569 1.389 5.585 1.00 22.21 C ATOM 206 OD1 ASP A 15 -10.374 0.435 5.586 1.00 14.54 O ATOM 207 OD2 ASP A 15 -9.717 2.412 6.285 1.00 22.43 O ATOM 0 H ASP A 15 -7.164 0.663 2.030 1.00 14.11 H new ATOM 0 HA ASP A 15 -9.776 1.396 3.088 1.00 41.34 H new ATOM 0 HB2 ASP A 15 -7.863 0.335 4.835 1.00 33.25 H new ATOM 0 HB3 ASP A 15 -7.629 2.066 4.982 1.00 33.25 H new TER 212 ASP A 15