USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 99:sc= 0.813 USER MOD Set 1.2: A 6 SER OG : rot 80:sc= 0.505 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0865 (180deg=-0.0865) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc=-0.00967 (180deg=-0.135) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.987 0.914 8.164 1.00 0.00 N ATOM 2 CA GLY A 1 10.733 2.097 8.574 1.00 0.00 C ATOM 3 C GLY A 1 11.753 2.567 7.543 1.00 0.00 C ATOM 4 O GLY A 1 11.888 3.769 7.310 1.00 0.00 O ATOM 0 H2 GLY A 1 9.313 0.652 8.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.031 2.907 8.773 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.248 1.884 9.511 1.00 0.00 H new ATOM 8 N ARG A 2 12.482 1.621 6.943 1.00 0.00 N ATOM 9 CA ARG A 2 13.514 1.938 5.947 1.00 0.00 C ATOM 10 C ARG A 2 12.982 2.869 4.856 1.00 0.00 C ATOM 11 O ARG A 2 11.934 2.613 4.271 1.00 0.00 O ATOM 12 CB ARG A 2 14.050 0.642 5.319 1.00 0.00 C ATOM 13 CG ARG A 2 15.191 0.843 4.325 1.00 0.00 C ATOM 14 CD ARG A 2 14.691 1.310 2.963 1.00 0.00 C ATOM 15 NE ARG A 2 15.778 1.462 1.995 1.00 0.00 N ATOM 16 CZ ARG A 2 16.493 0.447 1.496 1.00 0.00 C ATOM 17 NH1 ARG A 2 16.219 -0.810 1.840 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.479 0.691 0.640 1.00 0.00 N ATOM 0 H ARG A 2 12.377 0.624 7.130 1.00 0.00 H new ATOM 0 HA ARG A 2 14.324 2.458 6.459 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.392 -0.018 6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.230 0.133 4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.893 1.575 4.723 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.738 -0.092 4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.964 0.594 2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.172 2.262 3.076 1.00 0.00 H new ATOM 0 HE ARG A 2 16.006 2.405 1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.458 -1.007 2.490 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.770 -1.576 1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.690 1.650 0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.026 -0.081 0.258 1.00 0.00 H new ATOM 32 N CYS A 3 13.730 3.940 4.580 1.00 0.00 N ATOM 33 CA CYS A 3 13.353 4.907 3.547 1.00 0.00 C ATOM 34 C CYS A 3 14.387 4.920 2.422 1.00 0.00 C ATOM 35 O CYS A 3 15.592 4.872 2.678 1.00 0.00 O ATOM 36 CB CYS A 3 13.225 6.314 4.137 1.00 0.00 C ATOM 37 SG CYS A 3 12.014 6.461 5.491 1.00 0.00 S ATOM 0 H CYS A 3 14.603 4.160 5.059 1.00 0.00 H new ATOM 0 HA CYS A 3 12.387 4.604 3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.201 6.630 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.946 7.004 3.341 1.00 0.00 H new ATOM 42 N THR A 4 13.914 4.995 1.177 1.00 0.00 N ATOM 43 CA THR A 4 14.807 5.025 0.019 1.00 0.00 C ATOM 44 C THR A 4 15.396 6.421 -0.175 1.00 0.00 C ATOM 45 O THR A 4 14.817 7.413 0.273 1.00 0.00 O ATOM 46 CB THR A 4 14.089 4.591 -1.276 1.00 0.00 C ATOM 47 OG1 THR A 4 12.998 5.475 -1.558 1.00 0.00 O ATOM 48 CG2 THR A 4 13.574 3.164 -1.160 1.00 0.00 C ATOM 0 H THR A 4 12.921 5.036 0.946 1.00 0.00 H new ATOM 0 HA THR A 4 15.608 4.314 0.222 1.00 0.00 H new ATOM 0 HB THR A 4 14.810 4.636 -2.092 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.278 6.138 -2.223 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.072 2.882 -2.085 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.411 2.489 -0.981 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.870 3.098 -0.331 1.00 0.00 H new ATOM 56 N LYS A 5 16.546 6.497 -0.846 1.00 0.00 N ATOM 57 CA LYS A 5 17.205 7.781 -1.098 1.00 0.00 C ATOM 58 C LYS A 5 16.615 8.493 -2.325 1.00 0.00 C ATOM 59 O LYS A 5 17.319 9.229 -3.021 1.00 0.00 O ATOM 60 CB LYS A 5 18.719 7.587 -1.277 1.00 0.00 C ATOM 61 CG LYS A 5 19.462 7.227 0.006 1.00 0.00 C ATOM 62 CD LYS A 5 19.078 5.849 0.533 1.00 0.00 C ATOM 63 CE LYS A 5 19.404 4.746 -0.466 1.00 0.00 C ATOM 64 NZ LYS A 5 20.859 4.689 -0.788 1.00 0.00 N ATOM 0 H LYS A 5 17.040 5.688 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 5 17.028 8.413 -0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.888 6.802 -2.014 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.145 8.504 -1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 5 20.536 7.256 -0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.250 7.977 0.768 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.605 5.659 1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.012 5.831 0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 5 19.085 3.786 -0.061 1.00 0.00 H new ATOM 0 HE3 LYS A 5 18.837 4.909 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.060 3.827 -1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.123 5.523 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 21.410 4.677 0.094 1.00 0.00 H new ATOM 78 N SER A 6 15.319 8.287 -2.575 1.00 0.00 N ATOM 79 CA SER A 6 14.635 8.920 -3.700 1.00 0.00 C ATOM 80 C SER A 6 14.036 10.263 -3.277 1.00 0.00 C ATOM 81 O SER A 6 14.163 10.671 -2.121 1.00 0.00 O ATOM 82 CB SER A 6 13.535 7.999 -4.239 1.00 0.00 C ATOM 83 OG SER A 6 12.563 7.722 -3.244 1.00 0.00 O ATOM 0 H SER A 6 14.722 7.684 -2.009 1.00 0.00 H new ATOM 0 HA SER A 6 15.364 9.098 -4.490 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.055 8.466 -5.099 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.977 7.066 -4.588 1.00 0.00 H new ATOM 0 HG SER A 6 11.945 8.479 -3.170 1.00 0.00 H new ATOM 89 N ILE A 7 13.377 10.943 -4.217 1.00 0.00 N ATOM 90 CA ILE A 7 12.753 12.233 -3.933 1.00 0.00 C ATOM 91 C ILE A 7 11.378 12.327 -4.600 1.00 0.00 C ATOM 92 O ILE A 7 11.281 12.446 -5.823 1.00 0.00 O ATOM 93 CB ILE A 7 13.626 13.421 -4.413 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.991 13.426 -3.713 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.907 14.742 -4.172 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.952 12.373 -4.226 1.00 0.00 C ATOM 0 H ILE A 7 13.263 10.622 -5.178 1.00 0.00 H new ATOM 0 HA ILE A 7 12.647 12.297 -2.850 1.00 0.00 H new ATOM 0 HB ILE A 7 13.794 13.300 -5.483 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.446 14.409 -3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.840 13.275 -2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.534 15.565 -4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.966 14.749 -4.722 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.706 14.858 -3.107 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.893 12.443 -3.680 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.520 11.383 -4.079 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.136 12.535 -5.288 1.00 0.00 H new ATOM 108 N PRO A 8 10.292 12.286 -3.800 1.00 0.00 N ATOM 109 CA PRO A 8 10.371 12.144 -2.339 1.00 0.00 C ATOM 110 C PRO A 8 10.777 10.731 -1.911 1.00 0.00 C ATOM 111 O PRO A 8 10.412 9.751 -2.563 1.00 0.00 O ATOM 112 CB PRO A 8 8.947 12.456 -1.878 1.00 0.00 C ATOM 113 CG PRO A 8 8.086 12.075 -3.032 1.00 0.00 C ATOM 114 CD PRO A 8 8.894 12.364 -4.269 1.00 0.00 C ATOM 0 HA PRO A 8 11.128 12.798 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.686 11.888 -0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.833 13.511 -1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.812 11.021 -2.983 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.157 12.646 -3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.695 11.637 -5.056 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.663 13.348 -4.677 1.00 0.00 H new ATOM 122 N PRO A 9 11.542 10.609 -0.806 1.00 0.00 N ATOM 123 CA PRO A 9 11.997 9.307 -0.292 1.00 0.00 C ATOM 124 C PRO A 9 10.839 8.340 -0.051 1.00 0.00 C ATOM 125 O PRO A 9 9.823 8.711 0.541 1.00 0.00 O ATOM 126 CB PRO A 9 12.678 9.662 1.034 1.00 0.00 C ATOM 127 CG PRO A 9 13.075 11.091 0.889 1.00 0.00 C ATOM 128 CD PRO A 9 12.021 11.727 0.027 1.00 0.00 C ATOM 0 HA PRO A 9 12.651 8.799 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 9 12.000 9.524 1.876 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.545 9.027 1.215 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.132 11.581 1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 9 14.060 11.178 0.430 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.217 12.156 0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.431 12.534 -0.580 1.00 0.00 H new ATOM 136 N ILE A 10 11.000 7.098 -0.510 1.00 0.00 N ATOM 137 CA ILE A 10 9.969 6.079 -0.341 1.00 0.00 C ATOM 138 C ILE A 10 10.235 5.253 0.911 1.00 0.00 C ATOM 139 O ILE A 10 11.111 4.385 0.920 1.00 0.00 O ATOM 140 CB ILE A 10 9.891 5.138 -1.563 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.634 5.942 -2.842 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.803 4.090 -1.360 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.647 5.102 -4.102 1.00 0.00 C ATOM 0 H ILE A 10 11.834 6.776 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 10 9.016 6.599 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 10 10.847 4.624 -1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.669 6.441 -2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.390 6.722 -2.928 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.762 3.435 -2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.028 3.499 -0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.840 4.585 -1.232 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.458 5.739 -4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.620 4.623 -4.210 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.872 4.338 -4.038 1.00 0.00 H new ATOM 155 N CYS A 11 9.477 5.529 1.966 1.00 0.00 N ATOM 156 CA CYS A 11 9.634 4.812 3.226 1.00 0.00 C ATOM 157 C CYS A 11 8.778 3.551 3.262 1.00 0.00 C ATOM 158 O CYS A 11 7.604 3.566 2.887 1.00 0.00 O ATOM 159 CB CYS A 11 9.285 5.707 4.413 1.00 0.00 C ATOM 160 SG CYS A 11 10.347 7.177 4.580 1.00 0.00 S ATOM 0 H CYS A 11 8.749 6.243 1.974 1.00 0.00 H new ATOM 0 HA CYS A 11 10.681 4.520 3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.249 6.031 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.352 5.119 5.328 1.00 0.00 H new ATOM 165 N PHE A 12 9.382 2.470 3.736 1.00 0.00 N ATOM 166 CA PHE A 12 8.707 1.184 3.860 1.00 0.00 C ATOM 167 C PHE A 12 7.910 1.132 5.158 1.00 0.00 C ATOM 168 O PHE A 12 8.202 1.867 6.103 1.00 0.00 O ATOM 169 CB PHE A 12 9.720 0.031 3.831 1.00 0.00 C ATOM 170 CG PHE A 12 10.414 -0.160 2.507 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.057 0.896 1.876 1.00 0.00 C ATOM 172 CD2 PHE A 12 10.431 -1.405 1.899 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.697 0.712 0.666 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.071 -1.594 0.689 1.00 0.00 C ATOM 175 CZ PHE A 12 11.705 -0.534 0.072 1.00 0.00 C ATOM 0 H PHE A 12 10.354 2.459 4.046 1.00 0.00 H new ATOM 0 HA PHE A 12 8.028 1.074 3.014 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.473 0.207 4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.206 -0.894 4.094 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.057 1.873 2.337 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.938 -2.238 2.377 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.191 1.543 0.185 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.075 -2.570 0.226 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.206 -0.679 -0.874 1.00 0.00 H new ATOM 185 N PRO A 13 6.895 0.254 5.227 1.00 0.00 N ATOM 186 CA PRO A 13 6.062 0.102 6.426 1.00 0.00 C ATOM 187 C PRO A 13 6.889 -0.260 7.660 1.00 0.00 C ATOM 188 O PRO A 13 6.491 0.031 8.789 1.00 0.00 O ATOM 189 CB PRO A 13 5.097 -1.031 6.059 1.00 0.00 C ATOM 190 CG PRO A 13 5.102 -1.069 4.568 1.00 0.00 C ATOM 191 CD PRO A 13 6.486 -0.668 4.154 1.00 0.00 C ATOM 0 HA PRO A 13 5.553 1.029 6.691 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.425 -1.982 6.480 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.096 -0.839 6.446 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.858 -2.066 4.201 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.358 -0.387 4.157 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.152 -1.528 4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.491 -0.181 3.179 1.00 0.00 H new ATOM 199 N ASP A 14 8.046 -0.884 7.433 1.00 0.00 N ATOM 200 CA ASP A 14 8.939 -1.274 8.519 1.00 0.00 C ATOM 201 C ASP A 14 9.740 -0.074 9.036 1.00 0.00 C ATOM 202 O ASP A 14 10.120 -0.040 10.208 1.00 0.00 O ATOM 203 CB ASP A 14 9.885 -2.396 8.060 1.00 0.00 C ATOM 204 CG ASP A 14 10.682 -2.037 6.814 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.555 -1.148 6.896 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.429 -2.647 5.754 1.00 0.00 O ATOM 0 H ASP A 14 8.385 -1.130 6.503 1.00 0.00 H new ATOM 0 HA ASP A 14 8.327 -1.647 9.340 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.576 -2.634 8.869 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.302 -3.296 7.864 1.00 0.00 H new