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= -0.067 (180deg=-0.067) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.647 -3.085 -0.154 1.00 13.00 N ATOM 2 CA GLY A 1 -9.268 -3.731 1.087 1.00 45.03 C ATOM 3 C GLY A 1 -7.931 -4.440 0.988 1.00 52.12 C ATOM 4 O GLY A 1 -7.302 -4.740 2.003 1.00 74.41 O ATOM 0 H2 GLY A 1 -10.567 -2.615 -0.034 1.00 13.00 H new ATOM 0 HA2 GLY A 1 -9.223 -2.986 1.881 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -10.037 -4.450 1.368 1.00 45.03 H new ATOM 8 N ILE A 2 -7.498 -4.712 -0.239 1.00 32.42 N ATOM 9 CA ILE A 2 -6.229 -5.391 -0.467 1.00 32.00 C ATOM 10 C ILE A 2 -5.051 -4.455 -0.216 1.00 71.31 C ATOM 11 O ILE A 2 -4.890 -3.445 -0.901 1.00 60.51 O ATOM 12 CB ILE A 2 -6.135 -5.942 -1.902 1.00 15.22 C ATOM 13 CG1 ILE A 2 -7.374 -6.777 -2.234 1.00 51.22 C ATOM 14 CG2 ILE A 2 -4.870 -6.770 -2.071 1.00 71.44 C ATOM 15 CD1 ILE A 2 -7.382 -7.310 -3.649 1.00 53.34 C ATOM 0 H ILE A 2 -8.007 -4.472 -1.090 1.00 32.42 H new ATOM 0 HA ILE A 2 -6.186 -6.222 0.237 1.00 32.00 H new ATOM 0 HB ILE A 2 -6.090 -5.102 -2.595 1.00 15.22 H new ATOM 0 HG12 ILE A 2 -7.435 -7.614 -1.539 1.00 51.22 H new ATOM 0 HG13 ILE A 2 -8.265 -6.168 -2.079 1.00 51.22 H new ATOM 0 HG21 ILE A 2 -4.819 -7.152 -3.091 1.00 71.44 H new ATOM 0 HG22 ILE A 2 -3.998 -6.147 -1.873 1.00 71.44 H new ATOM 0 HG23 ILE A 2 -4.886 -7.605 -1.371 1.00 71.44 H new ATOM 0 HD11 ILE A 2 -8.289 -7.892 -3.813 1.00 53.34 H new ATOM 0 HD12 ILE A 2 -7.353 -6.477 -4.352 1.00 53.34 H new ATOM 0 HD13 ILE A 2 -6.510 -7.946 -3.803 1.00 53.34 H new ATOM 27 N CYS A 3 -4.230 -4.799 0.770 1.00 22.43 N ATOM 28 CA CYS A 3 -3.066 -3.991 1.112 1.00 61.05 C ATOM 29 C CYS A 3 -1.789 -4.611 0.552 1.00 54.34 C ATOM 30 O CYS A 3 -1.532 -5.802 0.736 1.00 24.10 O ATOM 31 CB CYS A 3 -2.950 -3.844 2.631 1.00 0.41 C ATOM 32 SG CYS A 3 -3.932 -2.475 3.323 1.00 33.14 S ATOM 0 H CYS A 3 -4.349 -5.632 1.346 1.00 22.43 H new ATOM 0 HA CYS A 3 -3.196 -3.005 0.666 1.00 61.05 H new ATOM 0 HB2 CYS A 3 -3.265 -4.776 3.100 1.00 0.41 H new ATOM 0 HB3 CYS A 3 -1.902 -3.693 2.892 1.00 0.41 H new ATOM 37 N PHE A 4 -0.994 -3.797 -0.133 1.00 41.32 N ATOM 38 CA PHE A 4 0.256 -4.266 -0.722 1.00 23.21 C ATOM 39 C PHE A 4 1.401 -3.308 -0.402 1.00 30.30 C ATOM 40 O PHE A 4 1.180 -2.128 -0.126 1.00 4.41 O ATOM 41 CB PHE A 4 0.107 -4.411 -2.238 1.00 45.05 C ATOM 42 CG PHE A 4 -0.476 -3.198 -2.903 1.00 62.20 C ATOM 43 CD1 PHE A 4 -1.848 -3.059 -3.042 1.00 1.30 C ATOM 44 CD2 PHE A 4 0.348 -2.194 -3.387 1.00 13.42 C ATOM 45 CE1 PHE A 4 -2.386 -1.944 -3.655 1.00 25.33 C ATOM 46 CE2 PHE A 4 -0.185 -1.075 -4.000 1.00 51.55 C ATOM 47 CZ PHE A 4 -1.554 -0.950 -4.133 1.00 10.21 C ATOM 0 H PHE A 4 -1.192 -2.810 -0.294 1.00 41.32 H new ATOM 0 HA PHE A 4 0.489 -5.240 -0.292 1.00 23.21 H new ATOM 0 HB2 PHE A 4 1.085 -4.619 -2.673 1.00 45.05 H new ATOM 0 HB3 PHE A 4 -0.526 -5.272 -2.452 1.00 45.05 H new ATOM 0 HD1 PHE A 4 -2.504 -3.831 -2.667 1.00 1.30 H new ATOM 0 HD2 PHE A 4 1.419 -2.287 -3.284 1.00 13.42 H new ATOM 0 HE1 PHE A 4 -3.457 -1.849 -3.761 1.00 25.33 H new ATOM 0 HE2 PHE A 4 0.468 -0.300 -4.374 1.00 51.55 H new ATOM 0 HZ PHE A 4 -1.974 -0.077 -4.610 1.00 10.21 H new ATOM 57 N LYS A 5 2.625 -3.824 -0.440 1.00 75.44 N ATOM 58 CA LYS A 5 3.805 -3.017 -0.155 1.00 72.11 C ATOM 59 C LYS A 5 4.509 -2.609 -1.445 1.00 52.24 C ATOM 60 O LYS A 5 4.745 -3.439 -2.323 1.00 32.04 O ATOM 61 CB LYS A 5 4.772 -3.792 0.744 1.00 33.32 C ATOM 62 CG LYS A 5 4.193 -4.138 2.105 1.00 30.43 C ATOM 63 CD LYS A 5 5.129 -5.035 2.897 1.00 33.21 C ATOM 64 CE LYS A 5 4.900 -6.503 2.573 1.00 11.32 C ATOM 65 NZ LYS A 5 5.433 -7.396 3.638 1.00 44.04 N ATOM 0 H LYS A 5 2.825 -4.798 -0.666 1.00 75.44 H new ATOM 0 HA LYS A 5 3.482 -2.114 0.363 1.00 72.11 H new ATOM 0 HB2 LYS A 5 5.066 -4.712 0.239 1.00 33.32 H new ATOM 0 HB3 LYS A 5 5.678 -3.202 0.883 1.00 33.32 H new ATOM 0 HG2 LYS A 5 4.005 -3.222 2.665 1.00 30.43 H new ATOM 0 HG3 LYS A 5 3.232 -4.636 1.977 1.00 30.43 H new ATOM 0 HD2 LYS A 5 6.163 -4.769 2.676 1.00 33.21 H new ATOM 0 HD3 LYS A 5 4.978 -4.869 3.964 1.00 33.21 H new ATOM 0 HE2 LYS A 5 3.833 -6.685 2.447 1.00 11.32 H new ATOM 0 HE3 LYS A 5 5.378 -6.744 1.624 1.00 11.32 H new ATOM 0 HZ1 LYS A 5 5.257 -8.388 3.379 1.00 44.04 H new ATOM 0 HZ2 LYS A 5 6.456 -7.241 3.741 1.00 44.04 H new ATOM 0 HZ3 LYS A 5 4.958 -7.184 4.539 1.00 44.04 H new ATOM 79 N ASP A 6 4.843 -1.329 -1.551 1.00 30.14 N ATOM 80 CA ASP A 6 5.523 -0.811 -2.734 1.00 64.23 C ATOM 81 C ASP A 6 7.037 -0.926 -2.583 1.00 22.14 C ATOM 82 O ASP A 6 7.567 -1.062 -1.481 1.00 21.45 O ATOM 83 CB ASP A 6 5.131 0.648 -2.975 1.00 54.22 C ATOM 84 CG ASP A 6 3.900 0.778 -3.850 1.00 13.04 C ATOM 85 OD1 ASP A 6 3.826 0.074 -4.880 1.00 24.25 O ATOM 86 OD2 ASP A 6 3.011 1.585 -3.507 1.00 34.11 O ATOM 0 H ASP A 6 4.655 -0.630 -0.833 1.00 30.14 H new ATOM 0 HA ASP A 6 5.215 -1.408 -3.592 1.00 64.23 H new ATOM 0 HB2 ASP A 6 4.946 1.135 -2.017 1.00 54.22 H new ATOM 0 HB3 ASP A 6 5.964 1.173 -3.444 1.00 54.22 H new ATOM 91 N PRO A 7 7.750 -0.871 -3.718 1.00 41.21 N ATOM 92 CA PRO A 7 9.212 -0.967 -3.739 1.00 54.53 C ATOM 93 C PRO A 7 9.883 0.265 -3.142 1.00 52.31 C ATOM 94 O PRO A 7 11.059 0.228 -2.777 1.00 74.41 O ATOM 95 CB PRO A 7 9.539 -1.086 -5.229 1.00 12.41 C ATOM 96 CG PRO A 7 8.390 -0.436 -5.922 1.00 64.11 C ATOM 97 CD PRO A 7 7.184 -0.710 -5.068 1.00 72.15 C ATOM 0 HA PRO A 7 9.574 -1.804 -3.142 1.00 54.53 H new ATOM 0 HB2 PRO A 7 10.479 -0.589 -5.469 1.00 12.41 H new ATOM 0 HB3 PRO A 7 9.644 -2.129 -5.529 1.00 12.41 H new ATOM 0 HG2 PRO A 7 8.556 0.636 -6.031 1.00 64.11 H new ATOM 0 HG3 PRO A 7 8.259 -0.842 -6.925 1.00 64.11 H new ATOM 0 HD2 PRO A 7 6.468 0.111 -5.108 1.00 72.15 H new ATOM 0 HD3 PRO A 7 6.658 -1.608 -5.393 1.00 72.15 H new ATOM 105 N PHE A 8 9.130 1.355 -3.047 1.00 53.33 N ATOM 106 CA PHE A 8 9.652 2.599 -2.496 1.00 24.31 C ATOM 107 C PHE A 8 9.688 2.546 -0.971 1.00 53.13 C ATOM 108 O PHE A 8 10.436 3.282 -0.330 1.00 61.03 O ATOM 109 CB PHE A 8 8.800 3.784 -2.956 1.00 3.34 C ATOM 110 CG PHE A 8 8.929 4.080 -4.423 1.00 22.33 C ATOM 111 CD1 PHE A 8 8.257 3.314 -5.360 1.00 13.22 C ATOM 112 CD2 PHE A 8 9.723 5.127 -4.863 1.00 2.42 C ATOM 113 CE1 PHE A 8 8.373 3.585 -6.711 1.00 42.11 C ATOM 114 CE2 PHE A 8 9.843 5.403 -6.212 1.00 11.30 C ATOM 115 CZ PHE A 8 9.168 4.630 -7.137 1.00 72.21 C ATOM 0 H PHE A 8 8.156 1.402 -3.345 1.00 53.33 H new ATOM 0 HA PHE A 8 10.670 2.729 -2.862 1.00 24.31 H new ATOM 0 HB2 PHE A 8 7.754 3.581 -2.725 1.00 3.34 H new ATOM 0 HB3 PHE A 8 9.086 4.669 -2.388 1.00 3.34 H new ATOM 0 HD1 PHE A 8 7.635 2.495 -5.032 1.00 13.22 H new ATOM 0 HD2 PHE A 8 10.254 5.734 -4.144 1.00 2.42 H new ATOM 0 HE1 PHE A 8 7.843 2.980 -7.432 1.00 42.11 H new ATOM 0 HE2 PHE A 8 10.464 6.222 -6.543 1.00 11.30 H new ATOM 0 HZ PHE A 8 9.262 4.843 -8.192 1.00 72.21 H new ATOM 125 N GLY A 9 8.870 1.668 -0.396 1.00 4.40 N ATOM 126 CA GLY A 9 8.823 1.535 1.048 1.00 74.41 C ATOM 127 C GLY A 9 7.586 2.173 1.649 1.00 34.22 C ATOM 128 O GLY A 9 7.185 1.839 2.764 1.00 11.54 O ATOM 0 H GLY A 9 8.240 1.048 -0.905 1.00 4.40 H new ATOM 0 HA2 GLY A 9 8.848 0.478 1.313 1.00 74.41 H new ATOM 0 HA3 GLY A 9 9.712 1.994 1.481 1.00 74.41 H new ATOM 132 N SER A 10 6.979 3.096 0.909 1.00 42.53 N ATOM 133 CA SER A 10 5.784 3.787 1.377 1.00 62.32 C ATOM 134 C SER A 10 4.618 2.814 1.526 1.00 24.31 C ATOM 135 O SER A 10 4.578 1.769 0.877 1.00 31.01 O ATOM 136 CB SER A 10 5.406 4.910 0.409 1.00 65.04 C ATOM 137 OG SER A 10 5.575 4.502 -0.937 1.00 52.04 O ATOM 0 H SER A 10 7.296 3.382 -0.017 1.00 42.53 H new ATOM 0 HA SER A 10 6.002 4.218 2.354 1.00 62.32 H new ATOM 0 HB2 SER A 10 4.370 5.204 0.576 1.00 65.04 H new ATOM 0 HB3 SER A 10 6.022 5.787 0.606 1.00 65.04 H new ATOM 0 HG SER A 10 5.325 5.237 -1.535 1.00 52.04 H new ATOM 143 N THR A 11 3.669 3.167 2.388 1.00 53.13 N ATOM 144 CA THR A 11 2.501 2.327 2.624 1.00 41.31 C ATOM 145 C THR A 11 1.344 2.726 1.716 1.00 72.40 C ATOM 146 O THR A 11 0.774 3.809 1.859 1.00 42.43 O ATOM 147 CB THR A 11 2.040 2.407 4.091 1.00 71.33 C ATOM 148 OG1 THR A 11 3.119 2.058 4.965 1.00 43.10 O ATOM 149 CG2 THR A 11 0.861 1.478 4.339 1.00 22.21 C ATOM 0 H THR A 11 3.687 4.028 2.934 1.00 53.13 H new ATOM 0 HA THR A 11 2.797 1.302 2.399 1.00 41.31 H new ATOM 0 HB THR A 11 1.726 3.431 4.294 1.00 71.33 H new ATOM 0 HG1 THR A 11 2.817 2.113 5.896 1.00 43.10 H new ATOM 0 HG21 THR A 11 0.553 1.552 5.382 1.00 22.21 H new ATOM 0 HG22 THR A 11 0.030 1.764 3.694 1.00 22.21 H new ATOM 0 HG23 THR A 11 1.154 0.451 4.119 1.00 22.21 H new ATOM 157 N LEU A 12 0.999 1.845 0.784 1.00 51.22 N ATOM 158 CA LEU A 12 -0.093 2.105 -0.148 1.00 25.45 C ATOM 159 C LEU A 12 -1.068 0.933 -0.185 1.00 73.44 C ATOM 160 O LEU A 12 -0.690 -0.193 -0.507 1.00 13.42 O ATOM 161 CB LEU A 12 0.458 2.369 -1.551 1.00 44.44 C ATOM 162 CG LEU A 12 -0.399 3.257 -2.453 1.00 62.23 C ATOM 163 CD1 LEU A 12 0.390 3.692 -3.678 1.00 61.40 C ATOM 164 CD2 LEU A 12 -1.670 2.528 -2.865 1.00 2.22 C ATOM 0 H LEU A 12 1.459 0.944 0.653 1.00 51.22 H new ATOM 0 HA LEU A 12 -0.629 2.989 0.197 1.00 25.45 H new ATOM 0 HB2 LEU A 12 1.442 2.828 -1.453 1.00 44.44 H new ATOM 0 HB3 LEU A 12 0.602 1.410 -2.049 1.00 44.44 H new ATOM 0 HG LEU A 12 -0.681 4.149 -1.893 1.00 62.23 H new ATOM 0 HD11 LEU A 12 -0.236 4.323 -4.309 1.00 61.40 H new ATOM 0 HD12 LEU A 12 1.270 4.252 -3.364 1.00 61.40 H new ATOM 0 HD13 LEU A 12 0.702 2.812 -4.241 1.00 61.40 H new ATOM 0 HD21 LEU A 12 -2.268 3.175 -3.507 1.00 2.22 H new ATOM 0 HD22 LEU A 12 -1.409 1.619 -3.408 1.00 2.22 H new ATOM 0 HD23 LEU A 12 -2.244 2.267 -1.976 1.00 2.22 H new ATOM 176 N CYS A 13 -2.326 1.206 0.146 1.00 33.14 N ATOM 177 CA CYS A 13 -3.357 0.176 0.149 1.00 72.23 C ATOM 178 C CYS A 13 -4.397 0.442 -0.936 1.00 11.25 C ATOM 179 O CYS A 13 -4.646 1.590 -1.303 1.00 44.14 O ATOM 180 CB CYS A 13 -4.038 0.111 1.518 1.00 14.33 C ATOM 181 SG CYS A 13 -3.041 -0.702 2.807 1.00 50.55 S ATOM 0 H CYS A 13 -2.656 2.133 0.416 1.00 33.14 H new ATOM 0 HA CYS A 13 -2.879 -0.781 -0.058 1.00 72.23 H new ATOM 0 HB2 CYS A 13 -4.275 1.124 1.842 1.00 14.33 H new ATOM 0 HB3 CYS A 13 -4.984 -0.421 1.416 1.00 14.33 H new ATOM 186 N ALA A 14 -5.000 -0.626 -1.445 1.00 42.23 N ATOM 187 CA ALA A 14 -6.013 -0.508 -2.486 1.00 14.50 C ATOM 188 C ALA A 14 -7.368 -0.136 -1.894 1.00 33.02 C ATOM 189 O ALA A 14 -7.621 -0.312 -0.702 1.00 40.10 O ATOM 190 CB ALA A 14 -6.117 -1.807 -3.271 1.00 51.45 C ATOM 0 H ALA A 14 -4.805 -1.584 -1.153 1.00 42.23 H new ATOM 0 HA ALA A 14 -5.710 0.290 -3.164 1.00 14.50 H new ATOM 0 HB1 ALA A 14 -6.877 -1.704 -4.045 1.00 51.45 H new ATOM 0 HB2 ALA A 14 -5.156 -2.030 -3.734 1.00 51.45 H new ATOM 0 HB3 ALA A 14 -6.392 -2.618 -2.597 1.00 51.45 H new ATOM 196 N PRO A 15 -8.262 0.391 -2.743 1.00 32.14 N ATOM 197 CA PRO A 15 -9.606 0.799 -2.326 1.00 33.41 C ATOM 198 C PRO A 15 -10.493 -0.393 -1.979 1.00 5.40 C ATOM 199 O PRO A 15 -11.479 -0.255 -1.257 1.00 62.43 O ATOM 200 CB PRO A 15 -10.152 1.532 -3.554 1.00 31.12 C ATOM 201 CG PRO A 15 -9.399 0.958 -4.703 1.00 1.42 C ATOM 202 CD PRO A 15 -8.028 0.628 -4.178 1.00 32.51 C ATOM 0 HA PRO A 15 -9.584 1.409 -1.423 1.00 33.41 H new ATOM 0 HB2 PRO A 15 -11.225 1.374 -3.665 1.00 31.12 H new ATOM 0 HB3 PRO A 15 -9.995 2.608 -3.475 1.00 31.12 H new ATOM 0 HG2 PRO A 15 -9.894 0.067 -5.088 1.00 1.42 H new ATOM 0 HG3 PRO A 15 -9.341 1.670 -5.526 1.00 1.42 H new ATOM 0 HD2 PRO A 15 -7.611 -0.252 -4.668 1.00 32.51 H new ATOM 0 HD3 PRO A 15 -7.327 1.447 -4.341 1.00 32.51 H new ATOM 210 N ASP A 16 -10.134 -1.562 -2.499 1.00 22.42 N ATOM 211 CA ASP A 16 -10.896 -2.779 -2.242 1.00 21.34 C ATOM 212 C ASP A 16 -10.852 -3.146 -0.763 1.00 5.42 C ATOM 213 O ASP A 16 -11.736 -3.838 -0.258 1.00 35.53 O ATOM 214 CB ASP A 16 -10.351 -3.933 -3.085 1.00 72.43 C ATOM 215 CG ASP A 16 -10.709 -3.798 -4.552 1.00 40.41 C ATOM 216 OD1 ASP A 16 -11.903 -3.936 -4.887 1.00 70.22 O ATOM 217 OD2 ASP A 16 -9.793 -3.554 -5.366 1.00 42.44 O ATOM 0 H ASP A 16 -9.321 -1.693 -3.101 1.00 22.42 H new ATOM 0 HA ASP A 16 -11.934 -2.595 -2.520 1.00 21.34 H new ATOM 0 HB2 ASP A 16 -9.267 -3.975 -2.981 1.00 72.43 H new ATOM 0 HB3 ASP A 16 -10.744 -4.875 -2.703 1.00 72.43 H new