USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 Single : A 1 GLY N :NH3+ 180:sc= -0.123 (180deg=-0.123) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.081) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0391 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.917 -0.112 1.542 1.00 0.00 N ATOM 2 CA GLY A 1 -8.644 -1.299 2.332 1.00 0.00 C ATOM 3 C GLY A 1 -7.414 -2.043 1.874 1.00 0.00 C ATOM 4 O GLY A 1 -6.907 -2.936 2.579 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.772 0.356 1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.521 -1.013 3.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.504 -1.966 2.284 1.00 0.00 H new ATOM 8 N ARG A 2 -6.935 -1.701 0.706 1.00 0.00 N ATOM 9 CA ARG A 2 -5.743 -2.314 0.163 1.00 0.00 C ATOM 10 C ARG A 2 -4.535 -1.505 0.555 1.00 0.00 C ATOM 11 O ARG A 2 -4.431 -0.347 0.213 1.00 0.00 O ATOM 12 CB ARG A 2 -5.820 -2.386 -1.351 1.00 0.00 C ATOM 13 CG ARG A 2 -6.904 -3.285 -1.885 1.00 0.00 C ATOM 14 CD ARG A 2 -7.009 -3.130 -3.380 1.00 0.00 C ATOM 15 NE ARG A 2 -8.021 -3.994 -3.975 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.182 -3.555 -4.480 1.00 0.00 C ATOM 17 NH1 ARG A 2 -9.606 -2.314 -4.216 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.948 -4.375 -5.189 1.00 0.00 N ATOM 0 H ARG A 2 -7.356 -0.993 0.104 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.663 -3.325 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.976 -1.380 -1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.860 -2.731 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.685 -4.323 -1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.857 -3.038 -1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.242 -2.092 -3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.041 -3.350 -3.831 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.834 -4.996 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.045 -1.698 -3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.490 -1.984 -4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.653 -5.338 -5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.832 -4.042 -5.574 1.00 0.00 H new ATOM 32 N CYS A 3 -3.653 -2.083 1.285 1.00 0.00 N ATOM 33 CA CYS A 3 -2.458 -1.401 1.670 1.00 0.00 C ATOM 34 C CYS A 3 -1.294 -2.333 1.473 1.00 0.00 C ATOM 35 O CYS A 3 -1.368 -3.516 1.827 1.00 0.00 O ATOM 36 CB CYS A 3 -2.552 -0.889 3.119 1.00 0.00 C ATOM 37 SG CYS A 3 -4.002 0.215 3.416 1.00 0.00 S ATOM 0 H CYS A 3 -3.732 -3.038 1.635 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.315 -0.519 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.610 -1.742 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.638 -0.349 3.366 1.00 0.00 H new ATOM 42 N TYR A 4 -0.260 -1.830 0.861 1.00 0.00 N ATOM 43 CA TYR A 4 0.899 -2.608 0.554 1.00 0.00 C ATOM 44 C TYR A 4 2.140 -1.940 1.117 1.00 0.00 C ATOM 45 O TYR A 4 2.357 -0.721 0.942 1.00 0.00 O ATOM 46 CB TYR A 4 1.000 -2.811 -0.974 1.00 0.00 C ATOM 47 CG TYR A 4 2.266 -3.491 -1.443 1.00 0.00 C ATOM 48 CD1 TYR A 4 2.607 -4.759 -1.009 1.00 0.00 C ATOM 49 CD2 TYR A 4 3.119 -2.857 -2.326 1.00 0.00 C ATOM 50 CE1 TYR A 4 3.763 -5.370 -1.434 1.00 0.00 C ATOM 51 CE2 TYR A 4 4.270 -3.462 -2.757 1.00 0.00 C ATOM 52 CZ TYR A 4 4.591 -4.716 -2.307 1.00 0.00 C ATOM 53 OH TYR A 4 5.744 -5.320 -2.731 1.00 0.00 O ATOM 0 H TYR A 4 -0.201 -0.857 0.559 1.00 0.00 H new ATOM 0 HA TYR A 4 0.816 -3.591 1.019 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.145 -3.400 -1.305 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.925 -1.839 -1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.954 -5.279 -0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.874 -1.867 -2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.016 -6.359 -1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.923 -2.952 -3.450 1.00 0.00 H new ATOM 0 HH TYR A 4 6.218 -4.724 -3.348 1.00 0.00 H new ATOM 63 N LYS A 5 2.941 -2.719 1.804 1.00 0.00 N ATOM 64 CA LYS A 5 4.155 -2.226 2.396 1.00 0.00 C ATOM 65 C LYS A 5 5.256 -2.172 1.351 1.00 0.00 C ATOM 66 O LYS A 5 5.931 -3.165 1.059 1.00 0.00 O ATOM 67 CB LYS A 5 4.555 -3.066 3.609 1.00 0.00 C ATOM 68 CG LYS A 5 3.510 -3.046 4.715 1.00 0.00 C ATOM 69 CD LYS A 5 3.915 -3.905 5.896 1.00 0.00 C ATOM 70 CE LYS A 5 2.879 -3.844 7.015 1.00 0.00 C ATOM 71 NZ LYS A 5 1.557 -4.380 6.609 1.00 0.00 N ATOM 0 H LYS A 5 2.767 -3.711 1.967 1.00 0.00 H new ATOM 0 HA LYS A 5 3.987 -1.212 2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.722 -4.096 3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.501 -2.697 4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.356 -2.020 5.049 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.557 -3.399 4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.039 -4.938 5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.881 -3.572 6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.245 -4.407 7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.762 -2.810 7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.936 -4.439 7.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.129 -3.749 5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.678 -5.328 6.199 1.00 0.00 H new ATOM 85 N SER A 6 5.380 -1.031 0.768 1.00 0.00 N ATOM 86 CA SER A 6 6.317 -0.765 -0.271 1.00 0.00 C ATOM 87 C SER A 6 7.193 0.395 0.180 1.00 0.00 C ATOM 88 O SER A 6 7.123 0.816 1.346 1.00 0.00 O ATOM 89 CB SER A 6 5.523 -0.396 -1.548 1.00 0.00 C ATOM 90 OG SER A 6 6.358 -0.153 -2.676 1.00 0.00 O ATOM 0 H SER A 6 4.808 -0.222 1.011 1.00 0.00 H new ATOM 0 HA SER A 6 6.948 -1.628 -0.484 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.830 -1.204 -1.784 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.922 0.492 -1.351 1.00 0.00 H new ATOM 0 HG SER A 6 5.803 0.073 -3.451 1.00 0.00 H new ATOM 96 N LYS A 7 8.029 0.863 -0.697 1.00 0.00 N ATOM 97 CA LYS A 7 8.827 2.029 -0.461 1.00 0.00 C ATOM 98 C LYS A 7 8.520 3.025 -1.578 1.00 0.00 C ATOM 99 O LYS A 7 8.905 2.785 -2.732 1.00 0.00 O ATOM 100 CB LYS A 7 10.322 1.673 -0.475 1.00 0.00 C ATOM 101 CG LYS A 7 10.718 0.625 0.552 1.00 0.00 C ATOM 102 CD LYS A 7 12.193 0.289 0.468 1.00 0.00 C ATOM 103 CE LYS A 7 12.554 -0.813 1.447 1.00 0.00 C ATOM 104 NZ LYS A 7 13.991 -1.136 1.417 1.00 0.00 N ATOM 0 H LYS A 7 8.179 0.438 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 7 8.595 2.454 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.590 1.313 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.902 2.578 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.484 0.989 1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.129 -0.279 0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.442 -0.024 -0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.785 1.179 0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.273 -0.507 2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.977 -1.708 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.191 -1.893 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.256 -1.453 0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.542 -0.290 1.666 1.00 0.00 H new ATOM 118 N PRO A 8 7.753 4.100 -1.314 1.00 0.00 N ATOM 119 CA PRO A 8 7.131 4.380 -0.005 1.00 0.00 C ATOM 120 C PRO A 8 5.872 3.514 0.241 1.00 0.00 C ATOM 121 O PRO A 8 5.294 2.952 -0.721 1.00 0.00 O ATOM 122 CB PRO A 8 6.726 5.850 -0.138 1.00 0.00 C ATOM 123 CG PRO A 8 6.446 6.021 -1.585 1.00 0.00 C ATOM 124 CD PRO A 8 7.446 5.159 -2.293 1.00 0.00 C ATOM 0 HA PRO A 8 7.801 4.164 0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.848 6.078 0.467 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.523 6.514 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.427 5.718 -1.826 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.547 7.065 -1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.036 4.745 -3.215 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.338 5.723 -2.566 1.00 0.00 H new ATOM 132 N PRO A 9 5.452 3.362 1.524 1.00 0.00 N ATOM 133 CA PRO A 9 4.267 2.583 1.885 1.00 0.00 C ATOM 134 C PRO A 9 3.016 3.161 1.251 1.00 0.00 C ATOM 135 O PRO A 9 2.782 4.384 1.297 1.00 0.00 O ATOM 136 CB PRO A 9 4.187 2.705 3.411 1.00 0.00 C ATOM 137 CG PRO A 9 5.559 3.081 3.832 1.00 0.00 C ATOM 138 CD PRO A 9 6.109 3.923 2.723 1.00 0.00 C ATOM 0 HA PRO A 9 4.337 1.551 1.541 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.460 3.460 3.710 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.876 1.765 3.868 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.542 3.634 4.771 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.175 2.196 3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.868 4.977 2.859 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.195 3.849 2.660 1.00 0.00 H new ATOM 146 N ILE A 10 2.224 2.313 0.661 1.00 0.00 N ATOM 147 CA ILE A 10 1.039 2.743 -0.022 1.00 0.00 C ATOM 148 C ILE A 10 -0.196 2.103 0.594 1.00 0.00 C ATOM 149 O ILE A 10 -0.442 0.905 0.456 1.00 0.00 O ATOM 150 CB ILE A 10 1.124 2.479 -1.558 1.00 0.00 C ATOM 151 CG1 ILE A 10 1.468 1.002 -1.857 1.00 0.00 C ATOM 152 CG2 ILE A 10 2.156 3.411 -2.194 1.00 0.00 C ATOM 153 CD1 ILE A 10 1.508 0.660 -3.324 1.00 0.00 C ATOM 0 H ILE A 10 2.381 1.305 0.640 1.00 0.00 H new ATOM 0 HA ILE A 10 0.955 3.823 0.103 1.00 0.00 H new ATOM 0 HB ILE A 10 0.146 2.684 -1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.437 0.770 -1.415 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.733 0.363 -1.367 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.208 3.219 -3.266 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.864 4.447 -2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.133 3.232 -1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.756 -0.394 -3.445 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.533 0.857 -3.770 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.264 1.270 -3.819 1.00 0.00 H new ATOM 165 N CYS A 11 -0.927 2.878 1.326 1.00 0.00 N ATOM 166 CA CYS A 11 -2.108 2.394 1.962 1.00 0.00 C ATOM 167 C CYS A 11 -3.280 3.112 1.356 1.00 0.00 C ATOM 168 O CYS A 11 -3.388 4.341 1.433 1.00 0.00 O ATOM 169 CB CYS A 11 -2.015 2.605 3.477 1.00 0.00 C ATOM 170 SG CYS A 11 -3.304 1.792 4.503 1.00 0.00 S ATOM 0 H CYS A 11 -0.723 3.862 1.500 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.230 1.322 1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.040 2.250 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.049 3.676 3.674 1.00 0.00 H new ATOM 175 N PHE A 12 -4.103 2.373 0.692 1.00 0.00 N ATOM 176 CA PHE A 12 -5.226 2.907 0.007 1.00 0.00 C ATOM 177 C PHE A 12 -6.432 2.845 0.912 1.00 0.00 C ATOM 178 O PHE A 12 -6.686 1.808 1.550 1.00 0.00 O ATOM 179 CB PHE A 12 -5.467 2.150 -1.304 1.00 0.00 C ATOM 180 CG PHE A 12 -4.280 2.171 -2.239 1.00 0.00 C ATOM 181 CD1 PHE A 12 -3.321 1.173 -2.190 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.126 3.189 -3.151 1.00 0.00 C ATOM 183 CE1 PHE A 12 -2.234 1.196 -3.031 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.039 3.218 -3.999 1.00 0.00 C ATOM 185 CZ PHE A 12 -2.091 2.221 -3.938 1.00 0.00 C ATOM 0 H PHE A 12 -4.010 1.361 0.610 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.037 3.949 -0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.721 1.115 -1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.328 2.585 -1.812 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.429 0.365 -1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.865 3.975 -3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.494 0.411 -2.980 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.931 4.023 -4.711 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.238 2.243 -4.600 1.00 0.00 H new ATOM 195 N PRO A 13 -7.179 3.956 1.016 1.00 0.00 N ATOM 196 CA PRO A 13 -8.350 4.063 1.894 1.00 0.00 C ATOM 197 C PRO A 13 -9.444 3.016 1.614 1.00 0.00 C ATOM 198 O PRO A 13 -10.349 2.825 2.428 1.00 0.00 O ATOM 199 CB PRO A 13 -8.880 5.487 1.641 1.00 0.00 C ATOM 200 CG PRO A 13 -8.244 5.929 0.371 1.00 0.00 C ATOM 201 CD PRO A 13 -6.928 5.220 0.293 1.00 0.00 C ATOM 0 HA PRO A 13 -8.069 3.875 2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.967 5.492 1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.620 6.154 2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.871 5.681 -0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.105 7.010 0.361 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.629 5.040 -0.740 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.131 5.799 0.760 1.00 0.00 H new ATOM 209 N ASP A 14 -9.354 2.334 0.481 1.00 0.00 N ATOM 210 CA ASP A 14 -10.323 1.300 0.127 1.00 0.00 C ATOM 211 C ASP A 14 -10.062 -0.009 0.881 1.00 0.00 C ATOM 212 O ASP A 14 -10.895 -0.913 0.861 1.00 0.00 O ATOM 213 CB ASP A 14 -10.399 1.048 -1.400 1.00 0.00 C ATOM 214 CG ASP A 14 -9.129 0.488 -2.025 1.00 0.00 C ATOM 215 OD1 ASP A 14 -8.930 -0.735 -2.006 1.00 0.00 O ATOM 216 OD2 ASP A 14 -8.340 1.271 -2.595 1.00 0.00 O ATOM 0 H ASP A 14 -8.619 2.477 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.295 1.682 0.438 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.218 0.357 -1.598 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.646 1.987 -1.896 1.00 0.00 H new