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= -0.143 (180deg=-0.143) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -172:sc=-0.00652 (180deg=-0.0803) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0572 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.730 0.014 2.167 1.00 0.00 N ATOM 2 CA GLY A 1 -8.076 -1.004 2.933 1.00 0.00 C ATOM 3 C GLY A 1 -7.218 -1.884 2.074 1.00 0.00 C ATOM 4 O GLY A 1 -7.338 -3.107 2.104 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.313 0.601 2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.462 -0.540 3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.824 -1.612 3.443 1.00 0.00 H new ATOM 8 N ARG A 2 -6.360 -1.279 1.297 1.00 0.00 N ATOM 9 CA ARG A 2 -5.474 -2.027 0.439 1.00 0.00 C ATOM 10 C ARG A 2 -4.091 -1.423 0.533 1.00 0.00 C ATOM 11 O ARG A 2 -3.754 -0.500 -0.211 1.00 0.00 O ATOM 12 CB ARG A 2 -5.977 -2.020 -1.018 1.00 0.00 C ATOM 13 CG ARG A 2 -5.213 -2.941 -1.971 1.00 0.00 C ATOM 14 CD ARG A 2 -5.355 -4.404 -1.565 1.00 0.00 C ATOM 15 NE ARG A 2 -6.764 -4.816 -1.477 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.203 -5.944 -0.899 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.339 -6.831 -0.407 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.505 -6.176 -0.803 1.00 0.00 N ATOM 0 H ARG A 2 -6.254 -0.266 1.239 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.445 -3.067 0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.029 -2.307 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.922 -1.001 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.586 -2.806 -2.986 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.159 -2.665 -1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.838 -5.033 -2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.870 -4.562 -0.602 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.462 -4.196 -1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.336 -6.654 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.680 -7.687 0.031 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.172 -5.497 -1.169 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.839 -7.034 -0.364 1.00 0.00 H new ATOM 32 N CYS A 3 -3.340 -1.869 1.499 1.00 0.00 N ATOM 33 CA CYS A 3 -2.016 -1.347 1.731 1.00 0.00 C ATOM 34 C CYS A 3 -0.977 -2.294 1.165 1.00 0.00 C ATOM 35 O CYS A 3 -1.110 -3.514 1.288 1.00 0.00 O ATOM 36 CB CYS A 3 -1.780 -1.137 3.234 1.00 0.00 C ATOM 37 SG CYS A 3 -3.018 -0.077 4.091 1.00 0.00 S ATOM 0 H CYS A 3 -3.624 -2.603 2.148 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.927 -0.384 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.763 -2.112 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.793 -0.695 3.371 1.00 0.00 H new ATOM 42 N TYR A 4 0.017 -1.755 0.508 1.00 0.00 N ATOM 43 CA TYR A 4 1.082 -2.555 -0.054 1.00 0.00 C ATOM 44 C TYR A 4 2.328 -2.399 0.785 1.00 0.00 C ATOM 45 O TYR A 4 2.636 -1.289 1.257 1.00 0.00 O ATOM 46 CB TYR A 4 1.374 -2.146 -1.507 1.00 0.00 C ATOM 47 CG TYR A 4 0.211 -2.352 -2.457 1.00 0.00 C ATOM 48 CD1 TYR A 4 0.112 -3.501 -3.226 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.786 -1.397 -2.582 1.00 0.00 C ATOM 50 CE1 TYR A 4 -0.944 -3.690 -4.091 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.843 -1.578 -3.437 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.921 -2.723 -4.189 1.00 0.00 C ATOM 53 OH TYR A 4 -2.968 -2.894 -5.054 1.00 0.00 O ATOM 0 H TYR A 4 0.114 -0.753 0.346 1.00 0.00 H new ATOM 0 HA TYR A 4 0.767 -3.599 -0.053 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.662 -1.095 -1.526 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.229 -2.717 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.875 -4.261 -3.146 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.729 -0.493 -1.994 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.005 -4.588 -4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.611 -0.823 -3.518 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.567 -2.121 -4.999 1.00 0.00 H new ATOM 63 N LYS A 5 3.026 -3.488 1.004 1.00 0.00 N ATOM 64 CA LYS A 5 4.254 -3.459 1.770 1.00 0.00 C ATOM 65 C LYS A 5 5.413 -2.976 0.891 1.00 0.00 C ATOM 66 O LYS A 5 6.107 -3.750 0.225 1.00 0.00 O ATOM 67 CB LYS A 5 4.532 -4.816 2.467 1.00 0.00 C ATOM 68 CG LYS A 5 4.583 -6.030 1.533 1.00 0.00 C ATOM 69 CD LYS A 5 4.759 -7.346 2.288 1.00 0.00 C ATOM 70 CE LYS A 5 6.070 -7.406 3.060 1.00 0.00 C ATOM 71 NZ LYS A 5 7.257 -7.307 2.186 1.00 0.00 N ATOM 0 H LYS A 5 2.764 -4.412 0.661 1.00 0.00 H new ATOM 0 HA LYS A 5 4.146 -2.739 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.481 -4.746 2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.759 -4.986 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.665 -6.072 0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.405 -5.907 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.927 -7.478 2.980 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.719 -8.175 1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.094 -6.596 3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.114 -8.340 3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.115 -7.489 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.186 -8.010 1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.307 -6.353 1.775 1.00 0.00 H new ATOM 85 N SER A 6 5.516 -1.688 0.795 1.00 0.00 N ATOM 86 CA SER A 6 6.512 -1.013 0.014 1.00 0.00 C ATOM 87 C SER A 6 6.756 0.341 0.667 1.00 0.00 C ATOM 88 O SER A 6 5.933 0.782 1.481 1.00 0.00 O ATOM 89 CB SER A 6 5.995 -0.832 -1.428 1.00 0.00 C ATOM 90 OG SER A 6 5.607 -2.090 -1.989 1.00 0.00 O ATOM 0 H SER A 6 4.884 -1.049 1.277 1.00 0.00 H new ATOM 0 HA SER A 6 7.439 -1.585 -0.027 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.145 -0.149 -1.432 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.772 -0.378 -2.044 1.00 0.00 H new ATOM 0 HG SER A 6 5.281 -1.954 -2.903 1.00 0.00 H new ATOM 96 N LYS A 7 7.878 0.952 0.385 1.00 0.00 N ATOM 97 CA LYS A 7 8.204 2.266 0.904 1.00 0.00 C ATOM 98 C LYS A 7 8.506 3.207 -0.270 1.00 0.00 C ATOM 99 O LYS A 7 9.409 2.911 -1.069 1.00 0.00 O ATOM 100 CB LYS A 7 9.409 2.187 1.843 1.00 0.00 C ATOM 101 CG LYS A 7 9.210 1.275 3.057 1.00 0.00 C ATOM 102 CD LYS A 7 10.435 1.268 3.964 1.00 0.00 C ATOM 103 CE LYS A 7 11.662 0.690 3.269 1.00 0.00 C ATOM 104 NZ LYS A 7 12.885 0.864 4.076 1.00 0.00 N ATOM 0 H LYS A 7 8.600 0.553 -0.215 1.00 0.00 H new ATOM 0 HA LYS A 7 7.357 2.650 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.272 1.835 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.646 3.191 2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.340 1.608 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.002 0.260 2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.650 2.286 4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.219 0.686 4.860 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.503 -0.371 3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.793 1.175 2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.697 0.458 3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 13.051 1.877 4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.770 0.380 4.989 1.00 0.00 H new ATOM 118 N PRO A 8 7.794 4.350 -0.411 1.00 0.00 N ATOM 119 CA PRO A 8 6.739 4.797 0.524 1.00 0.00 C ATOM 120 C PRO A 8 5.519 3.858 0.533 1.00 0.00 C ATOM 121 O PRO A 8 5.196 3.241 -0.490 1.00 0.00 O ATOM 122 CB PRO A 8 6.340 6.179 -0.020 1.00 0.00 C ATOM 123 CG PRO A 8 6.726 6.146 -1.456 1.00 0.00 C ATOM 124 CD PRO A 8 7.961 5.298 -1.526 1.00 0.00 C ATOM 0 HA PRO A 8 7.095 4.811 1.554 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.271 6.358 0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.858 6.978 0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.927 5.725 -2.066 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.919 7.151 -1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.039 4.782 -2.483 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.865 5.896 -1.412 1.00 0.00 H new ATOM 132 N PRO A 9 4.868 3.697 1.700 1.00 0.00 N ATOM 133 CA PRO A 9 3.700 2.832 1.837 1.00 0.00 C ATOM 134 C PRO A 9 2.532 3.286 0.975 1.00 0.00 C ATOM 135 O PRO A 9 1.916 4.325 1.228 1.00 0.00 O ATOM 136 CB PRO A 9 3.335 2.927 3.321 1.00 0.00 C ATOM 137 CG PRO A 9 4.565 3.427 3.982 1.00 0.00 C ATOM 138 CD PRO A 9 5.227 4.319 2.984 1.00 0.00 C ATOM 0 HA PRO A 9 3.920 1.816 1.508 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.497 3.606 3.480 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.039 1.956 3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.325 3.972 4.895 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.220 2.603 4.265 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.862 5.344 3.053 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.307 4.355 3.128 1.00 0.00 H new ATOM 146 N ILE A 10 2.270 2.537 -0.058 1.00 0.00 N ATOM 147 CA ILE A 10 1.181 2.818 -0.953 1.00 0.00 C ATOM 148 C ILE A 10 -0.052 2.081 -0.465 1.00 0.00 C ATOM 149 O ILE A 10 -0.100 0.847 -0.491 1.00 0.00 O ATOM 150 CB ILE A 10 1.528 2.374 -2.403 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.789 3.111 -2.888 1.00 0.00 C ATOM 152 CG2 ILE A 10 0.353 2.634 -3.349 1.00 0.00 C ATOM 153 CD1 ILE A 10 3.276 2.685 -4.255 1.00 0.00 C ATOM 0 H ILE A 10 2.810 1.708 -0.306 1.00 0.00 H new ATOM 0 HA ILE A 10 0.994 3.892 -0.967 1.00 0.00 H new ATOM 0 HB ILE A 10 1.725 1.302 -2.402 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.585 4.182 -2.906 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.589 2.951 -2.165 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.620 2.315 -4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.518 2.073 -3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.119 3.699 -3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.168 3.255 -4.517 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.516 1.622 -4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.496 2.871 -4.993 1.00 0.00 H new ATOM 165 N CYS A 11 -1.001 2.805 0.051 1.00 0.00 N ATOM 166 CA CYS A 11 -2.208 2.198 0.516 1.00 0.00 C ATOM 167 C CYS A 11 -3.417 2.961 0.035 1.00 0.00 C ATOM 168 O CYS A 11 -3.407 4.192 -0.012 1.00 0.00 O ATOM 169 CB CYS A 11 -2.219 2.077 2.041 1.00 0.00 C ATOM 170 SG CYS A 11 -3.704 1.233 2.695 1.00 0.00 S ATOM 0 H CYS A 11 -0.960 3.818 0.160 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.251 1.192 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.331 1.532 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.156 3.074 2.477 1.00 0.00 H new ATOM 175 N PHE A 12 -4.429 2.231 -0.352 1.00 0.00 N ATOM 176 CA PHE A 12 -5.689 2.798 -0.750 1.00 0.00 C ATOM 177 C PHE A 12 -6.615 2.809 0.457 1.00 0.00 C ATOM 178 O PHE A 12 -6.738 1.781 1.146 1.00 0.00 O ATOM 179 CB PHE A 12 -6.305 2.016 -1.913 1.00 0.00 C ATOM 180 CG PHE A 12 -5.497 2.097 -3.177 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.572 1.114 -3.501 1.00 0.00 C ATOM 182 CD2 PHE A 12 -5.659 3.162 -4.040 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.831 1.205 -4.663 1.00 0.00 C ATOM 184 CE2 PHE A 12 -4.922 3.252 -5.198 1.00 0.00 C ATOM 185 CZ PHE A 12 -4.008 2.274 -5.510 1.00 0.00 C ATOM 0 H PHE A 12 -4.401 1.213 -0.400 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.536 3.818 -1.103 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.410 0.970 -1.624 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.308 2.396 -2.106 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.431 0.272 -2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.374 3.935 -3.803 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.112 0.436 -4.907 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.062 4.092 -5.863 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.429 2.345 -6.419 1.00 0.00 H new ATOM 195 N PRO A 13 -7.280 3.965 0.721 1.00 0.00 N ATOM 196 CA PRO A 13 -8.116 4.205 1.928 1.00 0.00 C ATOM 197 C PRO A 13 -9.191 3.146 2.223 1.00 0.00 C ATOM 198 O PRO A 13 -9.626 3.012 3.374 1.00 0.00 O ATOM 199 CB PRO A 13 -8.765 5.575 1.671 1.00 0.00 C ATOM 200 CG PRO A 13 -8.535 5.858 0.227 1.00 0.00 C ATOM 201 CD PRO A 13 -7.268 5.155 -0.144 1.00 0.00 C ATOM 0 HA PRO A 13 -7.485 4.159 2.816 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.830 5.555 1.902 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.317 6.346 2.298 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.369 5.500 -0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.451 6.930 0.050 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.251 4.885 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.393 5.778 0.040 1.00 0.00 H new ATOM 209 N ASP A 14 -9.623 2.402 1.212 1.00 0.00 N ATOM 210 CA ASP A 14 -10.605 1.332 1.437 1.00 0.00 C ATOM 211 C ASP A 14 -10.012 0.228 2.307 1.00 0.00 C ATOM 212 O ASP A 14 -10.702 -0.370 3.129 1.00 0.00 O ATOM 213 CB ASP A 14 -11.134 0.748 0.118 1.00 0.00 C ATOM 214 CG ASP A 14 -12.068 -0.440 0.339 1.00 0.00 C ATOM 215 OD1 ASP A 14 -11.700 -1.574 -0.017 1.00 0.00 O ATOM 216 OD2 ASP A 14 -13.175 -0.258 0.898 1.00 0.00 O ATOM 0 H ASP A 14 -9.320 2.511 0.244 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.451 1.778 1.961 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.663 1.525 -0.433 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.293 0.435 -0.501 1.00 0.00 H new TER 221 ASP A 14