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= -0.129 (180deg=-0.129) 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 -9.744 -3.569 0.194 1.00 61.13 N ATOM 2 CA GLY A 1 -9.082 -4.366 1.211 1.00 33.22 C ATOM 3 C GLY A 1 -7.760 -4.933 0.734 1.00 31.12 C ATOM 4 O GLY A 1 -7.173 -5.793 1.391 1.00 45.42 O ATOM 0 H2 GLY A 1 -10.643 -3.204 0.569 1.00 61.13 H new ATOM 0 HA2 GLY A 1 -8.912 -3.752 2.096 1.00 33.22 H new ATOM 0 HA3 GLY A 1 -9.737 -5.184 1.511 1.00 33.22 H new ATOM 8 N ILE A 2 -7.292 -4.453 -0.413 1.00 4.40 N ATOM 9 CA ILE A 2 -6.031 -4.918 -0.978 1.00 52.22 C ATOM 10 C ILE A 2 -4.899 -3.942 -0.675 1.00 51.41 C ATOM 11 O ILE A 2 -4.912 -2.799 -1.132 1.00 13.25 O ATOM 12 CB ILE A 2 -6.134 -5.110 -2.503 1.00 74.12 C ATOM 13 CG1 ILE A 2 -7.375 -5.934 -2.852 1.00 52.02 C ATOM 14 CG2 ILE A 2 -4.878 -5.782 -3.038 1.00 31.23 C ATOM 15 CD1 ILE A 2 -7.563 -6.143 -4.339 1.00 43.02 C ATOM 0 H ILE A 2 -7.767 -3.742 -0.969 1.00 4.40 H new ATOM 0 HA ILE A 2 -5.813 -5.879 -0.513 1.00 52.22 H new ATOM 0 HB ILE A 2 -6.227 -4.131 -2.973 1.00 74.12 H new ATOM 0 HG12 ILE A 2 -7.306 -6.905 -2.363 1.00 52.02 H new ATOM 0 HG13 ILE A 2 -8.257 -5.436 -2.449 1.00 52.02 H new ATOM 0 HG21 ILE A 2 -4.966 -5.911 -4.117 1.00 31.23 H new ATOM 0 HG22 ILE A 2 -4.010 -5.161 -2.816 1.00 31.23 H new ATOM 0 HG23 ILE A 2 -4.757 -6.756 -2.565 1.00 31.23 H new ATOM 0 HD11 ILE A 2 -8.462 -6.735 -4.512 1.00 43.02 H new ATOM 0 HD12 ILE A 2 -7.664 -5.176 -4.832 1.00 43.02 H new ATOM 0 HD13 ILE A 2 -6.698 -6.668 -4.745 1.00 43.02 H new ATOM 27 N CYS A 3 -3.920 -4.402 0.097 1.00 63.31 N ATOM 28 CA CYS A 3 -2.779 -3.570 0.461 1.00 51.42 C ATOM 29 C CYS A 3 -1.532 -3.989 -0.314 1.00 33.50 C ATOM 30 O CYS A 3 -1.290 -5.177 -0.525 1.00 40.21 O ATOM 31 CB CYS A 3 -2.513 -3.663 1.965 1.00 65.13 C ATOM 32 SG CYS A 3 -3.406 -2.421 2.956 1.00 43.43 S ATOM 0 H CYS A 3 -3.894 -5.346 0.482 1.00 63.31 H new ATOM 0 HA CYS A 3 -3.016 -2.538 0.204 1.00 51.42 H new ATOM 0 HB2 CYS A 3 -2.792 -4.658 2.312 1.00 65.13 H new ATOM 0 HB3 CYS A 3 -1.443 -3.552 2.142 1.00 65.13 H new ATOM 37 N PHE A 4 -0.746 -3.004 -0.734 1.00 23.14 N ATOM 38 CA PHE A 4 0.475 -3.269 -1.486 1.00 44.20 C ATOM 39 C PHE A 4 1.705 -2.821 -0.700 1.00 11.43 C ATOM 40 O PHE A 4 1.601 -2.044 0.248 1.00 45.53 O ATOM 41 CB PHE A 4 0.432 -2.554 -2.838 1.00 32.05 C ATOM 42 CG PHE A 4 -0.834 -2.804 -3.607 1.00 4.25 C ATOM 43 CD1 PHE A 4 -1.063 -4.030 -4.209 1.00 55.34 C ATOM 44 CD2 PHE A 4 -1.793 -1.812 -3.730 1.00 34.43 C ATOM 45 CE1 PHE A 4 -2.227 -4.265 -4.918 1.00 21.50 C ATOM 46 CE2 PHE A 4 -2.959 -2.039 -4.437 1.00 52.44 C ATOM 47 CZ PHE A 4 -3.175 -3.267 -5.033 1.00 72.51 C ATOM 0 H PHE A 4 -0.932 -2.015 -0.567 1.00 23.14 H new ATOM 0 HA PHE A 4 0.543 -4.344 -1.653 1.00 44.20 H new ATOM 0 HB2 PHE A 4 0.544 -1.482 -2.677 1.00 32.05 H new ATOM 0 HB3 PHE A 4 1.282 -2.877 -3.438 1.00 32.05 H new ATOM 0 HD1 PHE A 4 -0.323 -4.812 -4.124 1.00 55.34 H new ATOM 0 HD2 PHE A 4 -1.628 -0.850 -3.268 1.00 34.43 H new ATOM 0 HE1 PHE A 4 -2.394 -5.226 -5.381 1.00 21.50 H new ATOM 0 HE2 PHE A 4 -3.700 -1.258 -4.523 1.00 52.44 H new ATOM 0 HZ PHE A 4 -4.084 -3.446 -5.588 1.00 72.51 H new ATOM 57 N LYS A 5 2.870 -3.319 -1.104 1.00 33.01 N ATOM 58 CA LYS A 5 4.121 -2.971 -0.441 1.00 60.23 C ATOM 59 C LYS A 5 5.213 -2.672 -1.462 1.00 53.20 C ATOM 60 O LYS A 5 5.829 -3.585 -2.012 1.00 43.33 O ATOM 61 CB LYS A 5 4.567 -4.110 0.480 1.00 12.03 C ATOM 62 CG LYS A 5 3.550 -4.459 1.552 1.00 63.10 C ATOM 63 CD LYS A 5 3.114 -5.911 1.457 1.00 34.25 C ATOM 64 CE LYS A 5 3.771 -6.763 2.530 1.00 44.04 C ATOM 65 NZ LYS A 5 3.154 -8.115 2.620 1.00 11.51 N ATOM 0 H LYS A 5 2.973 -3.964 -1.887 1.00 33.01 H new ATOM 0 HA LYS A 5 3.951 -2.075 0.155 1.00 60.23 H new ATOM 0 HB2 LYS A 5 4.766 -4.996 -0.122 1.00 12.03 H new ATOM 0 HB3 LYS A 5 5.506 -3.832 0.959 1.00 12.03 H new ATOM 0 HG2 LYS A 5 3.979 -4.271 2.536 1.00 63.10 H new ATOM 0 HG3 LYS A 5 2.680 -3.810 1.454 1.00 63.10 H new ATOM 0 HD2 LYS A 5 2.030 -5.973 1.555 1.00 34.25 H new ATOM 0 HD3 LYS A 5 3.368 -6.304 0.473 1.00 34.25 H new ATOM 0 HE2 LYS A 5 4.835 -6.863 2.314 1.00 44.04 H new ATOM 0 HE3 LYS A 5 3.688 -6.261 3.494 1.00 44.04 H new ATOM 0 HZ1 LYS A 5 3.630 -8.665 3.363 1.00 11.51 H new ATOM 0 HZ2 LYS A 5 2.144 -8.021 2.852 1.00 11.51 H new ATOM 0 HZ3 LYS A 5 3.256 -8.604 1.708 1.00 11.51 H new ATOM 79 N ASP A 6 5.448 -1.388 -1.711 1.00 52.24 N ATOM 80 CA ASP A 6 6.468 -0.968 -2.664 1.00 54.53 C ATOM 81 C ASP A 6 7.866 -1.171 -2.089 1.00 4.10 C ATOM 82 O ASP A 6 8.055 -1.289 -0.878 1.00 33.12 O ATOM 83 CB ASP A 6 6.268 0.499 -3.044 1.00 14.34 C ATOM 84 CG ASP A 6 5.356 0.668 -4.244 1.00 40.41 C ATOM 85 OD1 ASP A 6 4.794 -0.347 -4.710 1.00 61.21 O ATOM 86 OD2 ASP A 6 5.204 1.813 -4.718 1.00 52.51 O ATOM 0 H ASP A 6 4.945 -0.620 -1.266 1.00 52.24 H new ATOM 0 HA ASP A 6 6.370 -1.584 -3.558 1.00 54.53 H new ATOM 0 HB2 ASP A 6 5.849 1.037 -2.194 1.00 14.34 H new ATOM 0 HB3 ASP A 6 7.236 0.950 -3.261 1.00 14.34 H new ATOM 91 N PRO A 7 8.872 -1.215 -2.976 1.00 33.14 N ATOM 92 CA PRO A 7 10.270 -1.404 -2.580 1.00 14.23 C ATOM 93 C PRO A 7 10.836 -0.190 -1.852 1.00 71.34 C ATOM 94 O PRO A 7 11.738 -0.316 -1.023 1.00 33.54 O ATOM 95 CB PRO A 7 10.992 -1.611 -3.915 1.00 62.44 C ATOM 96 CG PRO A 7 10.135 -0.923 -4.920 1.00 61.42 C ATOM 97 CD PRO A 7 8.720 -1.082 -4.435 1.00 23.43 C ATOM 0 HA PRO A 7 10.387 -2.234 -1.883 1.00 14.23 H new ATOM 0 HB2 PRO A 7 11.995 -1.185 -3.893 1.00 62.44 H new ATOM 0 HB3 PRO A 7 11.100 -2.671 -4.146 1.00 62.44 H new ATOM 0 HG2 PRO A 7 10.402 0.130 -5.005 1.00 61.42 H new ATOM 0 HG3 PRO A 7 10.261 -1.365 -5.908 1.00 61.42 H new ATOM 0 HD2 PRO A 7 8.106 -0.221 -4.698 1.00 23.43 H new ATOM 0 HD3 PRO A 7 8.242 -1.959 -4.871 1.00 23.43 H new ATOM 105 N PHE A 8 10.300 0.985 -2.166 1.00 65.21 N ATOM 106 CA PHE A 8 10.752 2.223 -1.541 1.00 5.10 C ATOM 107 C PHE A 8 10.220 2.338 -0.115 1.00 21.41 C ATOM 108 O PHE A 8 10.776 3.061 0.710 1.00 72.24 O ATOM 109 CB PHE A 8 10.301 3.430 -2.365 1.00 12.41 C ATOM 110 CG PHE A 8 10.733 3.369 -3.802 1.00 15.24 C ATOM 111 CD1 PHE A 8 12.044 3.644 -4.157 1.00 24.02 C ATOM 112 CD2 PHE A 8 9.829 3.038 -4.798 1.00 73.11 C ATOM 113 CE1 PHE A 8 12.444 3.590 -5.479 1.00 11.02 C ATOM 114 CE2 PHE A 8 10.223 2.981 -6.121 1.00 3.25 C ATOM 115 CZ PHE A 8 11.533 3.257 -6.463 1.00 62.44 C ATOM 0 H PHE A 8 9.552 1.106 -2.849 1.00 65.21 H new ATOM 0 HA PHE A 8 11.841 2.205 -1.503 1.00 5.10 H new ATOM 0 HB2 PHE A 8 9.214 3.503 -2.323 1.00 12.41 H new ATOM 0 HB3 PHE A 8 10.699 4.338 -1.912 1.00 12.41 H new ATOM 0 HD1 PHE A 8 12.761 3.903 -3.392 1.00 24.02 H new ATOM 0 HD2 PHE A 8 8.804 2.822 -4.537 1.00 73.11 H new ATOM 0 HE1 PHE A 8 13.468 3.808 -5.743 1.00 11.02 H new ATOM 0 HE2 PHE A 8 9.508 2.721 -6.887 1.00 3.25 H new ATOM 0 HZ PHE A 8 11.844 3.213 -7.496 1.00 62.44 H new ATOM 125 N GLY A 9 9.136 1.621 0.165 1.00 71.41 N ATOM 126 CA GLY A 9 8.545 1.657 1.491 1.00 54.15 C ATOM 127 C GLY A 9 7.161 2.275 1.492 1.00 75.02 C ATOM 128 O GLY A 9 6.406 2.121 2.452 1.00 21.11 O ATOM 0 H GLY A 9 8.657 1.016 -0.502 1.00 71.41 H new ATOM 0 HA2 GLY A 9 8.487 0.643 1.887 1.00 54.15 H new ATOM 0 HA3 GLY A 9 9.193 2.224 2.159 1.00 54.15 H new ATOM 132 N SER A 10 6.827 2.976 0.413 1.00 23.13 N ATOM 133 CA SER A 10 5.526 3.625 0.295 1.00 45.00 C ATOM 134 C SER A 10 4.397 2.609 0.446 1.00 1.20 C ATOM 135 O SER A 10 4.380 1.577 -0.226 1.00 4.12 O ATOM 136 CB SER A 10 5.409 4.339 -1.052 1.00 23.20 C ATOM 137 OG SER A 10 5.999 5.627 -1.000 1.00 55.21 O ATOM 0 H SER A 10 7.439 3.109 -0.392 1.00 23.13 H new ATOM 0 HA SER A 10 5.440 4.360 1.095 1.00 45.00 H new ATOM 0 HB2 SER A 10 5.895 3.744 -1.826 1.00 23.20 H new ATOM 0 HB3 SER A 10 4.359 4.428 -1.330 1.00 23.20 H new ATOM 0 HG SER A 10 5.913 6.062 -1.874 1.00 55.21 H new ATOM 143 N THR A 11 3.455 2.909 1.334 1.00 35.11 N ATOM 144 CA THR A 11 2.322 2.023 1.575 1.00 2.53 C ATOM 145 C THR A 11 1.107 2.449 0.759 1.00 1.41 C ATOM 146 O THR A 11 0.609 3.566 0.906 1.00 14.24 O ATOM 147 CB THR A 11 1.939 1.994 3.066 1.00 44.41 C ATOM 148 OG1 THR A 11 3.121 1.981 3.875 1.00 44.22 O ATOM 149 CG2 THR A 11 1.090 0.773 3.383 1.00 72.11 C ATOM 0 H THR A 11 3.454 3.759 1.898 1.00 35.11 H new ATOM 0 HA THR A 11 2.631 1.024 1.267 1.00 2.53 H new ATOM 0 HB THR A 11 1.357 2.889 3.286 1.00 44.41 H new ATOM 0 HG1 THR A 11 2.869 1.964 4.822 1.00 44.22 H new ATOM 0 HG21 THR A 11 0.832 0.774 4.442 1.00 72.11 H new ATOM 0 HG22 THR A 11 0.178 0.800 2.787 1.00 72.11 H new ATOM 0 HG23 THR A 11 1.651 -0.131 3.147 1.00 72.11 H new ATOM 157 N LEU A 12 0.635 1.553 -0.101 1.00 33.43 N ATOM 158 CA LEU A 12 -0.524 1.837 -0.942 1.00 41.35 C ATOM 159 C LEU A 12 -1.644 0.835 -0.680 1.00 3.33 C ATOM 160 O LEU A 12 -1.497 -0.359 -0.941 1.00 2.41 O ATOM 161 CB LEU A 12 -0.128 1.802 -2.419 1.00 45.02 C ATOM 162 CG LEU A 12 -0.941 2.699 -3.353 1.00 62.21 C ATOM 163 CD1 LEU A 12 -0.222 2.879 -4.680 1.00 50.00 C ATOM 164 CD2 LEU A 12 -2.331 2.118 -3.572 1.00 33.34 C ATOM 0 H LEU A 12 1.036 0.625 -0.235 1.00 33.43 H new ATOM 0 HA LEU A 12 -0.887 2.834 -0.694 1.00 41.35 H new ATOM 0 HB2 LEU A 12 0.922 2.084 -2.500 1.00 45.02 H new ATOM 0 HB3 LEU A 12 -0.210 0.774 -2.772 1.00 45.02 H new ATOM 0 HG LEU A 12 -1.047 3.678 -2.885 1.00 62.21 H new ATOM 0 HD11 LEU A 12 -0.816 3.520 -5.331 1.00 50.00 H new ATOM 0 HD12 LEU A 12 0.751 3.339 -4.507 1.00 50.00 H new ATOM 0 HD13 LEU A 12 -0.085 1.907 -5.154 1.00 50.00 H new ATOM 0 HD21 LEU A 12 -2.896 2.769 -4.239 1.00 33.34 H new ATOM 0 HD22 LEU A 12 -2.245 1.127 -4.018 1.00 33.34 H new ATOM 0 HD23 LEU A 12 -2.848 2.041 -2.616 1.00 33.34 H new ATOM 176 N CYS A 13 -2.764 1.330 -0.165 1.00 22.12 N ATOM 177 CA CYS A 13 -3.911 0.480 0.130 1.00 64.24 C ATOM 178 C CYS A 13 -5.078 0.797 -0.800 1.00 10.11 C ATOM 179 O CYS A 13 -5.256 1.940 -1.221 1.00 15.35 O ATOM 180 CB CYS A 13 -4.342 0.658 1.587 1.00 73.44 C ATOM 181 SG CYS A 13 -3.424 -0.381 2.768 1.00 25.44 S ATOM 0 H CYS A 13 -2.902 2.316 0.057 1.00 22.12 H new ATOM 0 HA CYS A 13 -3.614 -0.556 -0.030 1.00 64.24 H new ATOM 0 HB2 CYS A 13 -4.216 1.704 1.866 1.00 73.44 H new ATOM 0 HB3 CYS A 13 -5.405 0.431 1.670 1.00 73.44 H new ATOM 186 N ALA A 14 -5.870 -0.222 -1.116 1.00 41.35 N ATOM 187 CA ALA A 14 -7.021 -0.052 -1.994 1.00 63.23 C ATOM 188 C ALA A 14 -8.318 0.006 -1.194 1.00 11.40 C ATOM 189 O ALA A 14 -8.386 -0.428 -0.044 1.00 4.21 O ATOM 190 CB ALA A 14 -7.076 -1.179 -3.015 1.00 72.51 C ATOM 0 H ALA A 14 -5.736 -1.175 -0.777 1.00 41.35 H new ATOM 0 HA ALA A 14 -6.909 0.895 -2.521 1.00 63.23 H new ATOM 0 HB1 ALA A 14 -7.940 -1.040 -3.664 1.00 72.51 H new ATOM 0 HB2 ALA A 14 -6.166 -1.171 -3.615 1.00 72.51 H new ATOM 0 HB3 ALA A 14 -7.161 -2.135 -2.498 1.00 72.51 H new ATOM 196 N PRO A 15 -9.373 0.553 -1.816 1.00 63.31 N ATOM 197 CA PRO A 15 -10.688 0.679 -1.180 1.00 23.22 C ATOM 198 C PRO A 15 -11.374 -0.669 -0.992 1.00 11.14 C ATOM 199 O PRO A 15 -12.370 -0.776 -0.277 1.00 33.53 O ATOM 200 CB PRO A 15 -11.476 1.549 -2.164 1.00 63.13 C ATOM 201 CG PRO A 15 -10.821 1.316 -3.482 1.00 62.00 C ATOM 202 CD PRO A 15 -9.364 1.090 -3.186 1.00 74.31 C ATOM 0 HA PRO A 15 -10.617 1.102 -0.178 1.00 23.22 H new ATOM 0 HB2 PRO A 15 -12.528 1.265 -2.189 1.00 63.13 H new ATOM 0 HB3 PRO A 15 -11.436 2.601 -1.882 1.00 63.13 H new ATOM 0 HG2 PRO A 15 -11.255 0.453 -3.986 1.00 62.00 H new ATOM 0 HG3 PRO A 15 -10.957 2.173 -4.142 1.00 62.00 H new ATOM 0 HD2 PRO A 15 -8.915 0.389 -3.889 1.00 74.31 H new ATOM 0 HD3 PRO A 15 -8.793 2.016 -3.251 1.00 74.31 H new ATOM 210 N ASP A 16 -10.834 -1.697 -1.638 1.00 34.10 N ATOM 211 CA ASP A 16 -11.394 -3.040 -1.542 1.00 3.05 C ATOM 212 C ASP A 16 -11.029 -3.686 -0.208 1.00 14.13 C ATOM 213 O ASP A 16 -11.721 -4.588 0.264 1.00 52.44 O ATOM 214 CB ASP A 16 -10.893 -3.907 -2.697 1.00 55.55 C ATOM 215 CG ASP A 16 -11.697 -3.702 -3.966 1.00 1.01 C ATOM 216 OD1 ASP A 16 -12.310 -2.624 -4.113 1.00 52.05 O ATOM 217 OD2 ASP A 16 -11.711 -4.619 -4.814 1.00 32.11 O ATOM 0 H ASP A 16 -10.009 -1.626 -2.234 1.00 34.10 H new ATOM 0 HA ASP A 16 -12.479 -2.961 -1.602 1.00 3.05 H new ATOM 0 HB2 ASP A 16 -9.846 -3.677 -2.893 1.00 55.55 H new ATOM 0 HB3 ASP A 16 -10.940 -4.957 -2.406 1.00 55.55 H new