USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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= -0.156 (180deg=-0.156) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= 0.827 (180deg=0.64) USER MOD Single : A 6 SER OG : rot 180:sc= 0.056 USER MOD Single : A 7 LYS NZ :NH3+ -147:sc= 1.02 (180deg=0.282) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.602 -0.423 2.057 1.00 0.00 N ATOM 2 CA GLY A 1 -8.000 -1.600 2.635 1.00 0.00 C ATOM 3 C GLY A 1 -6.951 -2.177 1.720 1.00 0.00 C ATOM 4 O GLY A 1 -6.603 -3.350 1.813 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.321 -0.046 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.551 -1.348 3.596 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.769 -2.348 2.829 1.00 0.00 H new ATOM 8 N ARG A 2 -6.442 -1.348 0.833 1.00 0.00 N ATOM 9 CA ARG A 2 -5.444 -1.775 -0.132 1.00 0.00 C ATOM 10 C ARG A 2 -4.162 -1.022 0.162 1.00 0.00 C ATOM 11 O ARG A 2 -3.996 0.117 -0.281 1.00 0.00 O ATOM 12 CB ARG A 2 -5.907 -1.455 -1.564 1.00 0.00 C ATOM 13 CG ARG A 2 -7.320 -1.918 -1.890 1.00 0.00 C ATOM 14 CD ARG A 2 -7.721 -1.519 -3.299 1.00 0.00 C ATOM 15 NE ARG A 2 -9.138 -1.771 -3.559 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.695 -1.957 -4.758 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.945 -1.974 -5.856 1.00 0.00 N ATOM 18 NH2 ARG A 2 -11.009 -2.125 -4.852 1.00 0.00 N ATOM 0 H ARG A 2 -6.704 -0.365 0.758 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.291 -2.851 -0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.846 -0.378 -1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.215 -1.918 -2.268 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.383 -3.001 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.020 -1.487 -1.175 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.507 -0.461 -3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.117 -2.072 -4.018 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.758 -1.808 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.936 -1.844 -5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.379 -2.117 -6.768 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.586 -2.111 -4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.441 -2.268 -5.765 1.00 0.00 H new ATOM 32 N CYS A 3 -3.301 -1.602 0.960 1.00 0.00 N ATOM 33 CA CYS A 3 -2.098 -0.919 1.366 1.00 0.00 C ATOM 34 C CYS A 3 -0.882 -1.826 1.210 1.00 0.00 C ATOM 35 O CYS A 3 -0.849 -2.948 1.735 1.00 0.00 O ATOM 36 CB CYS A 3 -2.253 -0.417 2.812 1.00 0.00 C ATOM 37 SG CYS A 3 -3.777 0.586 3.085 1.00 0.00 S ATOM 0 H CYS A 3 -3.410 -2.542 1.340 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.938 -0.056 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.266 -1.274 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.381 0.182 3.075 1.00 0.00 H new ATOM 42 N TYR A 4 0.107 -1.338 0.501 1.00 0.00 N ATOM 43 CA TYR A 4 1.303 -2.098 0.210 1.00 0.00 C ATOM 44 C TYR A 4 2.384 -1.810 1.234 1.00 0.00 C ATOM 45 O TYR A 4 2.494 -0.689 1.735 1.00 0.00 O ATOM 46 CB TYR A 4 1.784 -1.814 -1.213 1.00 0.00 C ATOM 47 CG TYR A 4 0.744 -2.160 -2.261 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.009 -1.171 -2.879 1.00 0.00 C ATOM 49 CD2 TYR A 4 0.500 -3.479 -2.613 1.00 0.00 C ATOM 50 CE1 TYR A 4 -0.969 -1.487 -3.816 1.00 0.00 C ATOM 51 CE2 TYR A 4 -0.456 -3.802 -3.552 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.186 -2.803 -4.150 1.00 0.00 C ATOM 53 OH TYR A 4 -2.143 -3.117 -5.085 1.00 0.00 O ATOM 0 H TYR A 4 0.107 -0.397 0.107 1.00 0.00 H new ATOM 0 HA TYR A 4 1.066 -3.160 0.274 1.00 0.00 H new ATOM 0 HB2 TYR A 4 2.045 -0.759 -1.300 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.692 -2.385 -1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.160 -0.136 -2.621 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.069 -4.267 -2.143 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.548 -0.705 -4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.630 -4.835 -3.816 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.172 -4.089 -5.209 1.00 0.00 H new ATOM 63 N LYS A 5 3.157 -2.824 1.556 1.00 0.00 N ATOM 64 CA LYS A 5 4.171 -2.748 2.614 1.00 0.00 C ATOM 65 C LYS A 5 5.467 -2.173 2.063 1.00 0.00 C ATOM 66 O LYS A 5 6.322 -1.675 2.817 1.00 0.00 O ATOM 67 CB LYS A 5 4.430 -4.152 3.192 1.00 0.00 C ATOM 68 CG LYS A 5 3.159 -4.941 3.500 1.00 0.00 C ATOM 69 CD LYS A 5 2.247 -4.209 4.466 1.00 0.00 C ATOM 70 CE LYS A 5 0.906 -4.915 4.609 1.00 0.00 C ATOM 71 NZ LYS A 5 0.146 -4.963 3.336 1.00 0.00 N ATOM 0 H LYS A 5 3.109 -3.733 1.096 1.00 0.00 H new ATOM 0 HA LYS A 5 3.803 -2.094 3.405 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.035 -4.719 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.016 -4.055 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.621 -5.135 2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.428 -5.910 3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.729 -4.139 5.441 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.087 -3.189 4.116 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.071 -5.931 4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.309 -4.404 5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.810 -5.330 3.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.079 -4.006 2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.635 -5.587 2.663 1.00 0.00 H new ATOM 85 N SER A 6 5.606 -2.262 0.757 1.00 0.00 N ATOM 86 CA SER A 6 6.730 -1.733 0.045 1.00 0.00 C ATOM 87 C SER A 6 6.781 -0.213 0.221 1.00 0.00 C ATOM 88 O SER A 6 5.742 0.432 0.327 1.00 0.00 O ATOM 89 CB SER A 6 6.568 -2.128 -1.412 1.00 0.00 C ATOM 90 OG SER A 6 5.219 -1.918 -1.823 1.00 0.00 O ATOM 0 H SER A 6 4.920 -2.717 0.155 1.00 0.00 H new ATOM 0 HA SER A 6 7.671 -2.131 0.426 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.243 -1.541 -2.035 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.840 -3.175 -1.547 1.00 0.00 H new ATOM 0 HG SER A 6 5.120 -2.173 -2.764 1.00 0.00 H new ATOM 96 N LYS A 7 7.965 0.344 0.271 1.00 0.00 N ATOM 97 CA LYS A 7 8.124 1.759 0.525 1.00 0.00 C ATOM 98 C LYS A 7 8.306 2.524 -0.782 1.00 0.00 C ATOM 99 O LYS A 7 8.996 2.041 -1.688 1.00 0.00 O ATOM 100 CB LYS A 7 9.315 1.992 1.458 1.00 0.00 C ATOM 101 CG LYS A 7 9.190 1.299 2.816 1.00 0.00 C ATOM 102 CD LYS A 7 7.991 1.817 3.594 1.00 0.00 C ATOM 103 CE LYS A 7 7.871 1.167 4.965 1.00 0.00 C ATOM 104 NZ LYS A 7 7.581 -0.277 4.882 1.00 0.00 N ATOM 0 H LYS A 7 8.840 -0.163 0.138 1.00 0.00 H new ATOM 0 HA LYS A 7 7.221 2.131 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.222 1.642 0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.433 3.064 1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.094 0.223 2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.099 1.462 3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.076 2.897 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.081 1.629 3.024 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.799 1.317 5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.081 1.661 5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.986 -0.558 5.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.080 -0.480 3.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.472 -0.812 4.907 1.00 0.00 H new ATOM 118 N PRO A 8 7.675 3.708 -0.936 1.00 0.00 N ATOM 119 CA PRO A 8 6.782 4.312 0.079 1.00 0.00 C ATOM 120 C PRO A 8 5.462 3.530 0.194 1.00 0.00 C ATOM 121 O PRO A 8 4.973 2.999 -0.815 1.00 0.00 O ATOM 122 CB PRO A 8 6.512 5.725 -0.478 1.00 0.00 C ATOM 123 CG PRO A 8 7.534 5.923 -1.545 1.00 0.00 C ATOM 124 CD PRO A 8 7.784 4.565 -2.115 1.00 0.00 C ATOM 0 HA PRO A 8 7.223 4.312 1.076 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.502 5.804 -0.880 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.605 6.481 0.302 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.174 6.610 -2.311 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.449 6.352 -1.137 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.051 4.303 -2.878 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.767 4.494 -2.580 1.00 0.00 H new ATOM 132 N PRO A 9 4.873 3.430 1.405 1.00 0.00 N ATOM 133 CA PRO A 9 3.671 2.640 1.615 1.00 0.00 C ATOM 134 C PRO A 9 2.463 3.269 0.949 1.00 0.00 C ATOM 135 O PRO A 9 1.938 4.287 1.413 1.00 0.00 O ATOM 136 CB PRO A 9 3.481 2.608 3.141 1.00 0.00 C ATOM 137 CG PRO A 9 4.680 3.276 3.725 1.00 0.00 C ATOM 138 CD PRO A 9 5.295 4.108 2.635 1.00 0.00 C ATOM 0 HA PRO A 9 3.770 1.645 1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.567 3.127 3.430 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.393 1.583 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.399 3.899 4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.391 2.537 4.094 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.939 5.138 2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.381 4.143 2.721 1.00 0.00 H new ATOM 146 N ILE A 10 2.071 2.709 -0.163 1.00 0.00 N ATOM 147 CA ILE A 10 0.905 3.161 -0.872 1.00 0.00 C ATOM 148 C ILE A 10 -0.306 2.524 -0.207 1.00 0.00 C ATOM 149 O ILE A 10 -0.492 1.305 -0.269 1.00 0.00 O ATOM 150 CB ILE A 10 0.977 2.774 -2.376 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.242 3.380 -3.015 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.269 3.253 -3.113 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.460 2.992 -4.467 1.00 0.00 C ATOM 0 H ILE A 10 2.552 1.925 -0.604 1.00 0.00 H new ATOM 0 HA ILE A 10 0.837 4.248 -0.831 1.00 0.00 H new ATOM 0 HB ILE A 10 1.026 1.688 -2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.184 4.466 -2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.111 3.070 -2.435 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.200 2.973 -4.164 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.153 2.792 -2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.346 4.337 -3.031 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.371 3.462 -4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.553 1.909 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.612 3.326 -5.064 1.00 0.00 H new ATOM 165 N CYS A 11 -1.078 3.326 0.467 1.00 0.00 N ATOM 166 CA CYS A 11 -2.187 2.837 1.234 1.00 0.00 C ATOM 167 C CYS A 11 -3.473 3.552 0.860 1.00 0.00 C ATOM 168 O CYS A 11 -3.658 4.736 1.162 1.00 0.00 O ATOM 169 CB CYS A 11 -1.872 2.983 2.733 1.00 0.00 C ATOM 170 SG CYS A 11 -3.142 2.341 3.891 1.00 0.00 S ATOM 0 H CYS A 11 -0.957 4.338 0.501 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.339 1.781 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.931 2.471 2.937 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.714 4.040 2.949 1.00 0.00 H new ATOM 175 N PHE A 12 -4.336 2.842 0.178 1.00 0.00 N ATOM 176 CA PHE A 12 -5.624 3.353 -0.212 1.00 0.00 C ATOM 177 C PHE A 12 -6.627 2.990 0.865 1.00 0.00 C ATOM 178 O PHE A 12 -6.670 1.819 1.289 1.00 0.00 O ATOM 179 CB PHE A 12 -6.083 2.763 -1.557 1.00 0.00 C ATOM 180 CG PHE A 12 -5.172 3.056 -2.715 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.342 2.075 -3.231 1.00 0.00 C ATOM 182 CD2 PHE A 12 -5.151 4.314 -3.291 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.510 2.345 -4.299 1.00 0.00 C ATOM 184 CE2 PHE A 12 -4.321 4.591 -4.358 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.501 3.606 -4.862 1.00 0.00 C ATOM 0 H PHE A 12 -4.162 1.884 -0.125 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.552 4.434 -0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.177 1.682 -1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.076 3.148 -1.787 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.346 1.088 -2.793 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.793 5.090 -2.900 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.867 1.572 -4.693 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.314 5.578 -4.797 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.851 3.820 -5.698 1.00 0.00 H new ATOM 195 N PRO A 13 -7.462 3.963 1.314 1.00 0.00 N ATOM 196 CA PRO A 13 -8.482 3.790 2.407 1.00 0.00 C ATOM 197 C PRO A 13 -9.620 2.786 2.076 1.00 0.00 C ATOM 198 O PRO A 13 -10.722 2.854 2.636 1.00 0.00 O ATOM 199 CB PRO A 13 -9.066 5.201 2.560 1.00 0.00 C ATOM 200 CG PRO A 13 -8.807 5.860 1.255 1.00 0.00 C ATOM 201 CD PRO A 13 -7.485 5.340 0.791 1.00 0.00 C ATOM 0 HA PRO A 13 -8.018 3.376 3.302 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.133 5.166 2.781 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.588 5.741 3.378 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.593 5.627 0.537 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.785 6.944 1.362 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.404 5.359 -0.296 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.659 5.933 1.183 1.00 0.00 H new ATOM 209 N ASP A 14 -9.338 1.873 1.192 1.00 0.00 N ATOM 210 CA ASP A 14 -10.249 0.815 0.806 1.00 0.00 C ATOM 211 C ASP A 14 -9.762 -0.493 1.430 1.00 0.00 C ATOM 212 O ASP A 14 -10.433 -1.523 1.386 1.00 0.00 O ATOM 213 CB ASP A 14 -10.286 0.695 -0.729 1.00 0.00 C ATOM 214 CG ASP A 14 -11.232 -0.380 -1.230 1.00 0.00 C ATOM 215 OD1 ASP A 14 -10.782 -1.488 -1.539 1.00 0.00 O ATOM 216 OD2 ASP A 14 -12.436 -0.125 -1.328 1.00 0.00 O ATOM 0 H ASP A 14 -8.445 1.836 0.701 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.257 1.037 1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.582 1.654 -1.153 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.281 0.482 -1.093 1.00 0.00 H new