USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 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 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.097 (180deg=-0.097) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.820 -3.461 -0.309 1.00 44.33 N ATOM 2 CA GLY A 1 -9.322 -4.232 0.816 1.00 20.30 C ATOM 3 C GLY A 1 -7.984 -4.882 0.527 1.00 11.13 C ATOM 4 O GLY A 1 -7.559 -5.788 1.244 1.00 71.34 O ATOM 0 H2 GLY A 1 -10.737 -3.037 -0.061 1.00 44.33 H new ATOM 0 HA2 GLY A 1 -9.226 -3.581 1.685 1.00 20.30 H new ATOM 0 HA3 GLY A 1 -10.048 -5.003 1.074 1.00 20.30 H new ATOM 8 N ILE A 2 -7.320 -4.422 -0.527 1.00 33.22 N ATOM 9 CA ILE A 2 -6.023 -4.966 -0.910 1.00 33.35 C ATOM 10 C ILE A 2 -4.887 -4.075 -0.419 1.00 71.14 C ATOM 11 O ILE A 2 -4.778 -2.915 -0.814 1.00 25.43 O ATOM 12 CB ILE A 2 -5.909 -5.128 -2.437 1.00 55.13 C ATOM 13 CG1 ILE A 2 -7.085 -5.946 -2.974 1.00 55.13 C ATOM 14 CG2 ILE A 2 -4.587 -5.788 -2.802 1.00 30.10 C ATOM 15 CD1 ILE A 2 -7.198 -7.322 -2.353 1.00 31.44 C ATOM 0 H ILE A 2 -7.659 -3.674 -1.132 1.00 33.22 H new ATOM 0 HA ILE A 2 -5.942 -5.947 -0.442 1.00 33.35 H new ATOM 0 HB ILE A 2 -5.939 -4.140 -2.896 1.00 55.13 H new ATOM 0 HG12 ILE A 2 -8.010 -5.398 -2.795 1.00 55.13 H new ATOM 0 HG13 ILE A 2 -6.981 -6.051 -4.054 1.00 55.13 H new ATOM 0 HG21 ILE A 2 -4.521 -5.896 -3.885 1.00 30.10 H new ATOM 0 HG22 ILE A 2 -3.762 -5.170 -2.448 1.00 30.10 H new ATOM 0 HG23 ILE A 2 -4.530 -6.771 -2.335 1.00 30.10 H new ATOM 0 HD11 ILE A 2 -8.053 -7.845 -2.781 1.00 31.44 H new ATOM 0 HD12 ILE A 2 -6.289 -7.888 -2.555 1.00 31.44 H new ATOM 0 HD13 ILE A 2 -7.334 -7.225 -1.276 1.00 31.44 H new ATOM 27 N CYS A 3 -4.041 -4.628 0.444 1.00 65.42 N ATOM 28 CA CYS A 3 -2.911 -3.885 0.990 1.00 32.22 C ATOM 29 C CYS A 3 -1.589 -4.491 0.530 1.00 40.44 C ATOM 30 O CYS A 3 -1.366 -5.696 0.661 1.00 3.03 O ATOM 31 CB CYS A 3 -2.973 -3.870 2.518 1.00 71.35 C ATOM 32 SG CYS A 3 -3.909 -2.469 3.212 1.00 15.12 S ATOM 0 H CYS A 3 -4.117 -5.588 0.780 1.00 65.42 H new ATOM 0 HA CYS A 3 -2.970 -2.861 0.621 1.00 32.22 H new ATOM 0 HB2 CYS A 3 -3.425 -4.801 2.862 1.00 71.35 H new ATOM 0 HB3 CYS A 3 -1.957 -3.845 2.912 1.00 71.35 H new ATOM 37 N PHE A 4 -0.714 -3.649 -0.010 1.00 51.22 N ATOM 38 CA PHE A 4 0.587 -4.102 -0.490 1.00 21.33 C ATOM 39 C PHE A 4 1.653 -3.035 -0.260 1.00 31.42 C ATOM 40 O PHE A 4 1.377 -1.838 -0.340 1.00 63.23 O ATOM 41 CB PHE A 4 0.511 -4.450 -1.978 1.00 14.13 C ATOM 42 CG PHE A 4 -0.068 -3.352 -2.823 1.00 43.13 C ATOM 43 CD1 PHE A 4 0.706 -2.264 -3.195 1.00 73.40 C ATOM 44 CD2 PHE A 4 -1.387 -3.406 -3.245 1.00 44.43 C ATOM 45 CE1 PHE A 4 0.176 -1.252 -3.972 1.00 71.20 C ATOM 46 CE2 PHE A 4 -1.922 -2.397 -4.022 1.00 42.12 C ATOM 47 CZ PHE A 4 -1.140 -1.318 -4.385 1.00 31.25 C ATOM 0 H PHE A 4 -0.882 -2.650 -0.126 1.00 51.22 H new ATOM 0 HA PHE A 4 0.864 -4.994 0.072 1.00 21.33 H new ATOM 0 HB2 PHE A 4 1.512 -4.686 -2.339 1.00 14.13 H new ATOM 0 HB3 PHE A 4 -0.092 -5.349 -2.102 1.00 14.13 H new ATOM 0 HD1 PHE A 4 1.736 -2.207 -2.874 1.00 73.40 H new ATOM 0 HD2 PHE A 4 -2.004 -4.247 -2.963 1.00 44.43 H new ATOM 0 HE1 PHE A 4 0.790 -0.410 -4.256 1.00 71.20 H new ATOM 0 HE2 PHE A 4 -2.951 -2.452 -4.345 1.00 42.12 H new ATOM 0 HZ PHE A 4 -1.557 -0.527 -4.991 1.00 31.25 H new ATOM 57 N LYS A 5 2.872 -3.478 0.027 1.00 4.32 N ATOM 58 CA LYS A 5 3.982 -2.564 0.269 1.00 21.04 C ATOM 59 C LYS A 5 4.772 -2.316 -1.013 1.00 32.43 C ATOM 60 O LYS A 5 5.262 -3.253 -1.642 1.00 33.23 O ATOM 61 CB LYS A 5 4.907 -3.127 1.350 1.00 24.03 C ATOM 62 CG LYS A 5 4.267 -3.191 2.725 1.00 25.31 C ATOM 63 CD LYS A 5 5.211 -3.793 3.753 1.00 33.24 C ATOM 64 CE LYS A 5 5.081 -5.307 3.809 1.00 15.42 C ATOM 65 NZ LYS A 5 3.906 -5.734 4.617 1.00 63.12 N ATOM 0 H LYS A 5 3.117 -4.466 0.098 1.00 4.32 H new ATOM 0 HA LYS A 5 3.570 -1.614 0.611 1.00 21.04 H new ATOM 0 HB2 LYS A 5 5.224 -4.128 1.059 1.00 24.03 H new ATOM 0 HB3 LYS A 5 5.805 -2.511 1.405 1.00 24.03 H new ATOM 0 HG2 LYS A 5 3.977 -2.188 3.039 1.00 25.31 H new ATOM 0 HG3 LYS A 5 3.355 -3.786 2.675 1.00 25.31 H new ATOM 0 HD2 LYS A 5 6.238 -3.524 3.507 1.00 33.24 H new ATOM 0 HD3 LYS A 5 4.998 -3.372 4.735 1.00 33.24 H new ATOM 0 HE2 LYS A 5 4.988 -5.701 2.797 1.00 15.42 H new ATOM 0 HE3 LYS A 5 5.989 -5.734 4.235 1.00 15.42 H new ATOM 0 HZ1 LYS A 5 3.853 -6.773 4.630 1.00 63.12 H new ATOM 0 HZ2 LYS A 5 4.006 -5.380 5.590 1.00 63.12 H new ATOM 0 HZ3 LYS A 5 3.037 -5.348 4.196 1.00 63.12 H new ATOM 79 N ASP A 6 4.892 -1.048 -1.392 1.00 71.44 N ATOM 80 CA ASP A 6 5.625 -0.677 -2.597 1.00 20.23 C ATOM 81 C ASP A 6 7.120 -0.924 -2.422 1.00 74.50 C ATOM 82 O ASP A 6 7.628 -1.038 -1.306 1.00 4.22 O ATOM 83 CB ASP A 6 5.376 0.793 -2.939 1.00 74.52 C ATOM 84 CG ASP A 6 4.178 0.980 -3.848 1.00 34.42 C ATOM 85 OD1 ASP A 6 4.325 0.783 -5.073 1.00 0.25 O ATOM 86 OD2 ASP A 6 3.091 1.324 -3.337 1.00 44.15 O ATOM 0 H ASP A 6 4.491 -0.260 -0.882 1.00 71.44 H new ATOM 0 HA ASP A 6 5.265 -1.299 -3.417 1.00 20.23 H new ATOM 0 HB2 ASP A 6 5.222 1.356 -2.019 1.00 74.52 H new ATOM 0 HB3 ASP A 6 6.262 1.206 -3.421 1.00 74.52 H new ATOM 91 N PRO A 7 7.841 -1.011 -3.549 1.00 63.20 N ATOM 92 CA PRO A 7 9.288 -1.247 -3.546 1.00 31.01 C ATOM 93 C PRO A 7 10.070 -0.047 -3.021 1.00 14.14 C ATOM 94 O PRO A 7 11.223 -0.177 -2.608 1.00 53.31 O ATOM 95 CB PRO A 7 9.611 -1.491 -5.022 1.00 51.54 C ATOM 96 CG PRO A 7 8.534 -0.783 -5.768 1.00 21.32 C ATOM 97 CD PRO A 7 7.301 -0.886 -4.913 1.00 62.43 C ATOM 0 HA PRO A 7 9.564 -2.075 -2.893 1.00 31.01 H new ATOM 0 HB2 PRO A 7 10.595 -1.100 -5.282 1.00 51.54 H new ATOM 0 HB3 PRO A 7 9.619 -2.556 -5.255 1.00 51.54 H new ATOM 0 HG2 PRO A 7 8.801 0.259 -5.944 1.00 21.32 H new ATOM 0 HG3 PRO A 7 8.371 -1.239 -6.744 1.00 21.32 H new ATOM 0 HD2 PRO A 7 6.667 -0.005 -5.015 1.00 62.43 H new ATOM 0 HD3 PRO A 7 6.694 -1.749 -5.186 1.00 62.43 H new ATOM 105 N PHE A 8 9.437 1.121 -3.042 1.00 61.23 N ATOM 106 CA PHE A 8 10.073 2.345 -2.569 1.00 11.32 C ATOM 107 C PHE A 8 10.095 2.392 -1.043 1.00 12.45 C ATOM 108 O PHE A 8 10.908 3.094 -0.446 1.00 64.42 O ATOM 109 CB PHE A 8 9.341 3.571 -3.118 1.00 44.11 C ATOM 110 CG PHE A 8 9.407 3.688 -4.614 1.00 64.40 C ATOM 111 CD1 PHE A 8 10.618 3.585 -5.277 1.00 1.42 C ATOM 112 CD2 PHE A 8 8.257 3.901 -5.357 1.00 52.05 C ATOM 113 CE1 PHE A 8 10.682 3.694 -6.654 1.00 53.53 C ATOM 114 CE2 PHE A 8 8.313 4.009 -6.733 1.00 71.22 C ATOM 115 CZ PHE A 8 9.528 3.904 -7.382 1.00 34.23 C ATOM 0 H PHE A 8 8.483 1.246 -3.382 1.00 61.23 H new ATOM 0 HA PHE A 8 11.101 2.353 -2.930 1.00 11.32 H new ATOM 0 HB2 PHE A 8 8.296 3.528 -2.811 1.00 44.11 H new ATOM 0 HB3 PHE A 8 9.768 4.469 -2.672 1.00 44.11 H new ATOM 0 HD1 PHE A 8 11.523 3.418 -4.712 1.00 1.42 H new ATOM 0 HD2 PHE A 8 7.305 3.984 -4.854 1.00 52.05 H new ATOM 0 HE1 PHE A 8 11.633 3.615 -7.159 1.00 53.53 H new ATOM 0 HE2 PHE A 8 7.409 4.175 -7.300 1.00 71.22 H new ATOM 0 HZ PHE A 8 9.575 3.986 -8.458 1.00 34.23 H new ATOM 125 N GLY A 9 9.194 1.638 -0.421 1.00 42.21 N ATOM 126 CA GLY A 9 9.125 1.608 1.028 1.00 65.00 C ATOM 127 C GLY A 9 7.846 2.220 1.561 1.00 70.50 C ATOM 128 O GLY A 9 7.453 1.962 2.699 1.00 35.31 O ATOM 0 H GLY A 9 8.511 1.047 -0.895 1.00 42.21 H new ATOM 0 HA2 GLY A 9 9.200 0.576 1.371 1.00 65.00 H new ATOM 0 HA3 GLY A 9 9.980 2.144 1.440 1.00 65.00 H new ATOM 132 N SER A 10 7.193 3.034 0.737 1.00 24.44 N ATOM 133 CA SER A 10 5.952 3.690 1.134 1.00 44.51 C ATOM 134 C SER A 10 4.813 2.681 1.235 1.00 11.21 C ATOM 135 O SER A 10 4.813 1.655 0.553 1.00 41.21 O ATOM 136 CB SER A 10 5.589 4.789 0.134 1.00 54.31 C ATOM 137 OG SER A 10 6.729 5.549 -0.227 1.00 43.35 O ATOM 0 H SER A 10 7.503 3.255 -0.209 1.00 24.44 H new ATOM 0 HA SER A 10 6.104 4.139 2.116 1.00 44.51 H new ATOM 0 HB2 SER A 10 5.149 4.342 -0.758 1.00 54.31 H new ATOM 0 HB3 SER A 10 4.834 5.445 0.568 1.00 54.31 H new ATOM 0 HG SER A 10 6.470 6.243 -0.868 1.00 43.35 H new ATOM 143 N THR A 11 3.841 2.978 2.092 1.00 43.03 N ATOM 144 CA THR A 11 2.696 2.098 2.284 1.00 61.42 C ATOM 145 C THR A 11 1.504 2.556 1.452 1.00 3.30 C ATOM 146 O THR A 11 1.120 3.726 1.489 1.00 43.44 O ATOM 147 CB THR A 11 2.279 2.035 3.766 1.00 71.11 C ATOM 148 OG1 THR A 11 3.410 1.708 4.580 1.00 4.40 O ATOM 149 CG2 THR A 11 1.182 1.002 3.976 1.00 15.30 C ATOM 0 H THR A 11 3.824 3.822 2.664 1.00 43.03 H new ATOM 0 HA THR A 11 3.003 1.104 1.957 1.00 61.42 H new ATOM 0 HB THR A 11 1.895 3.014 4.054 1.00 71.11 H new ATOM 0 HG1 THR A 11 3.137 1.672 5.520 1.00 4.40 H new ATOM 0 HG21 THR A 11 0.904 0.975 5.030 1.00 15.30 H new ATOM 0 HG22 THR A 11 0.311 1.269 3.378 1.00 15.30 H new ATOM 0 HG23 THR A 11 1.544 0.020 3.671 1.00 15.30 H new ATOM 157 N LEU A 12 0.921 1.628 0.700 1.00 44.15 N ATOM 158 CA LEU A 12 -0.229 1.936 -0.142 1.00 4.13 C ATOM 159 C LEU A 12 -1.314 0.875 0.009 1.00 33.35 C ATOM 160 O LEU A 12 -1.021 -0.309 0.173 1.00 75.51 O ATOM 161 CB LEU A 12 0.200 2.039 -1.606 1.00 51.32 C ATOM 162 CG LEU A 12 -0.708 2.868 -2.515 1.00 52.22 C ATOM 163 CD1 LEU A 12 -0.503 4.354 -2.263 1.00 34.23 C ATOM 164 CD2 LEU A 12 -0.450 2.532 -3.977 1.00 64.42 C ATOM 0 H LEU A 12 1.226 0.656 0.657 1.00 44.15 H new ATOM 0 HA LEU A 12 -0.637 2.894 0.179 1.00 4.13 H new ATOM 0 HB2 LEU A 12 1.202 2.466 -1.641 1.00 51.32 H new ATOM 0 HB3 LEU A 12 0.268 1.031 -2.016 1.00 51.32 H new ATOM 0 HG LEU A 12 -1.744 2.621 -2.284 1.00 52.22 H new ATOM 0 HD11 LEU A 12 -1.158 4.928 -2.919 1.00 34.23 H new ATOM 0 HD12 LEU A 12 -0.739 4.583 -1.224 1.00 34.23 H new ATOM 0 HD13 LEU A 12 0.535 4.618 -2.465 1.00 34.23 H new ATOM 0 HD21 LEU A 12 -1.105 3.131 -4.609 1.00 64.42 H new ATOM 0 HD22 LEU A 12 0.590 2.749 -4.222 1.00 64.42 H new ATOM 0 HD23 LEU A 12 -0.649 1.474 -4.148 1.00 64.42 H new ATOM 176 N CYS A 13 -2.570 1.309 -0.049 1.00 43.01 N ATOM 177 CA CYS A 13 -3.700 0.397 0.079 1.00 71.11 C ATOM 178 C CYS A 13 -4.758 0.691 -0.981 1.00 61.45 C ATOM 179 O CYS A 13 -4.847 1.808 -1.491 1.00 70.04 O ATOM 180 CB CYS A 13 -4.315 0.508 1.475 1.00 40.10 C ATOM 181 SG CYS A 13 -3.473 -0.495 2.741 1.00 43.31 S ATOM 0 H CYS A 13 -2.830 2.286 -0.184 1.00 43.01 H new ATOM 0 HA CYS A 13 -3.335 -0.619 -0.070 1.00 71.11 H new ATOM 0 HB2 CYS A 13 -4.299 1.553 1.785 1.00 40.10 H new ATOM 0 HB3 CYS A 13 -5.361 0.206 1.424 1.00 40.10 H new ATOM 186 N ALA A 14 -5.559 -0.318 -1.304 1.00 72.11 N ATOM 187 CA ALA A 14 -6.614 -0.168 -2.300 1.00 2.41 C ATOM 188 C ALA A 14 -7.981 -0.039 -1.638 1.00 63.23 C ATOM 189 O ALA A 14 -8.173 -0.411 -0.480 1.00 62.34 O ATOM 190 CB ALA A 14 -6.601 -1.345 -3.264 1.00 51.24 C ATOM 0 H ALA A 14 -5.498 -1.249 -0.891 1.00 72.11 H new ATOM 0 HA ALA A 14 -6.423 0.748 -2.859 1.00 2.41 H new ATOM 0 HB1 ALA A 14 -7.394 -1.220 -4.002 1.00 51.24 H new ATOM 0 HB2 ALA A 14 -5.637 -1.390 -3.771 1.00 51.24 H new ATOM 0 HB3 ALA A 14 -6.763 -2.270 -2.711 1.00 51.24 H new ATOM 196 N PRO A 15 -8.954 0.500 -2.386 1.00 32.21 N ATOM 197 CA PRO A 15 -10.320 0.691 -1.891 1.00 54.14 C ATOM 198 C PRO A 15 -11.059 -0.630 -1.707 1.00 54.34 C ATOM 199 O PRO A 15 -12.046 -0.704 -0.974 1.00 52.31 O ATOM 200 CB PRO A 15 -10.983 1.525 -2.990 1.00 20.22 C ATOM 201 CG PRO A 15 -10.209 1.210 -4.224 1.00 72.11 C ATOM 202 CD PRO A 15 -8.795 0.966 -3.774 1.00 52.43 C ATOM 0 HA PRO A 15 -10.335 1.165 -0.910 1.00 54.14 H new ATOM 0 HB2 PRO A 15 -12.035 1.264 -3.105 1.00 20.22 H new ATOM 0 HB3 PRO A 15 -10.942 2.589 -2.758 1.00 20.22 H new ATOM 0 HG2 PRO A 15 -10.616 0.332 -4.727 1.00 72.11 H new ATOM 0 HG3 PRO A 15 -10.256 2.035 -4.935 1.00 72.11 H new ATOM 0 HD2 PRO A 15 -8.299 0.219 -4.394 1.00 52.43 H new ATOM 0 HD3 PRO A 15 -8.194 1.874 -3.827 1.00 52.43 H new ATOM 210 N ASP A 16 -10.577 -1.672 -2.377 1.00 1.12 N ATOM 211 CA ASP A 16 -11.191 -2.991 -2.287 1.00 72.43 C ATOM 212 C ASP A 16 -11.040 -3.565 -0.881 1.00 43.11 C ATOM 213 O ASP A 16 -11.822 -4.419 -0.462 1.00 42.15 O ATOM 214 CB ASP A 16 -10.565 -3.941 -3.309 1.00 11.14 C ATOM 215 CG ASP A 16 -11.088 -3.707 -4.712 1.00 73.20 C ATOM 216 OD1 ASP A 16 -12.297 -3.432 -4.856 1.00 34.22 O ATOM 217 OD2 ASP A 16 -10.289 -3.800 -5.667 1.00 1.41 O ATOM 0 H ASP A 16 -9.762 -1.628 -2.989 1.00 1.12 H new ATOM 0 HA ASP A 16 -12.254 -2.885 -2.506 1.00 72.43 H new ATOM 0 HB2 ASP A 16 -9.482 -3.815 -3.302 1.00 11.14 H new ATOM 0 HB3 ASP A 16 -10.768 -4.971 -3.016 1.00 11.14 H new