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= -0.101 (180deg=-0.101) USER MOD Single : A 4 TYR OH : rot -151:sc= -0.568 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0293 USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0101 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.901 0.143 1.987 1.00 0.00 N ATOM 2 CA GLY A 1 -8.317 -0.747 2.939 1.00 0.00 C ATOM 3 C GLY A 1 -7.388 -1.714 2.280 1.00 0.00 C ATOM 4 O GLY A 1 -7.693 -2.901 2.174 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.541 0.802 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.775 -0.174 3.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.104 -1.293 3.460 1.00 0.00 H new ATOM 8 N ARG A 2 -6.277 -1.213 1.794 1.00 0.00 N ATOM 9 CA ARG A 2 -5.288 -2.037 1.126 1.00 0.00 C ATOM 10 C ARG A 2 -3.943 -1.351 1.115 1.00 0.00 C ATOM 11 O ARG A 2 -3.766 -0.339 0.440 1.00 0.00 O ATOM 12 CB ARG A 2 -5.741 -2.366 -0.306 1.00 0.00 C ATOM 13 CG ARG A 2 -4.702 -3.063 -1.173 1.00 0.00 C ATOM 14 CD ARG A 2 -5.291 -3.483 -2.512 1.00 0.00 C ATOM 15 NE ARG A 2 -6.021 -2.389 -3.185 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.266 -2.326 -4.503 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.705 -3.199 -5.329 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.061 -1.373 -4.983 1.00 0.00 N ATOM 0 H ARG A 2 -6.030 -0.225 1.848 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.189 -2.971 1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.628 -2.997 -0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.038 -1.439 -0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.856 -2.395 -1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.319 -3.940 -0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.489 -3.833 -3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.967 -4.324 -2.359 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.365 -1.624 -2.604 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.085 -3.922 -4.963 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.894 -3.148 -6.330 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.482 -0.693 -4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.249 -1.322 -5.984 1.00 0.00 H new ATOM 32 N CYS A 3 -3.022 -1.871 1.876 1.00 0.00 N ATOM 33 CA CYS A 3 -1.688 -1.337 1.922 1.00 0.00 C ATOM 34 C CYS A 3 -0.705 -2.289 1.278 1.00 0.00 C ATOM 35 O CYS A 3 -0.726 -3.504 1.535 1.00 0.00 O ATOM 36 CB CYS A 3 -1.257 -1.026 3.362 1.00 0.00 C ATOM 37 SG CYS A 3 -2.216 0.301 4.173 1.00 0.00 S ATOM 0 H CYS A 3 -3.174 -2.677 2.482 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.691 -0.403 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.344 -1.935 3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.204 -0.746 3.360 1.00 0.00 H new ATOM 42 N TYR A 4 0.084 -1.766 0.395 1.00 0.00 N ATOM 43 CA TYR A 4 1.148 -2.512 -0.197 1.00 0.00 C ATOM 44 C TYR A 4 2.427 -2.141 0.486 1.00 0.00 C ATOM 45 O TYR A 4 2.756 -0.941 0.588 1.00 0.00 O ATOM 46 CB TYR A 4 1.266 -2.232 -1.690 1.00 0.00 C ATOM 47 CG TYR A 4 0.105 -2.721 -2.514 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.760 -1.841 -3.139 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.114 -4.074 -2.677 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.806 -2.307 -3.911 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.155 -4.540 -3.437 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.991 -3.658 -4.051 1.00 0.00 C ATOM 53 OH TYR A 4 -3.012 -4.122 -4.818 1.00 0.00 O ATOM 0 H TYR A 4 0.008 -0.805 0.063 1.00 0.00 H new ATOM 0 HA TYR A 4 0.940 -3.575 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.372 -1.157 -1.837 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.179 -2.696 -2.062 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.616 -0.777 -3.022 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.548 -4.779 -2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.473 -1.613 -4.400 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.312 -5.603 -3.548 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.305 -4.994 -4.480 1.00 0.00 H new ATOM 63 N LYS A 5 3.136 -3.129 0.973 1.00 0.00 N ATOM 64 CA LYS A 5 4.381 -2.883 1.638 1.00 0.00 C ATOM 65 C LYS A 5 5.454 -2.543 0.624 1.00 0.00 C ATOM 66 O LYS A 5 5.887 -3.377 -0.174 1.00 0.00 O ATOM 67 CB LYS A 5 4.787 -4.035 2.587 1.00 0.00 C ATOM 68 CG LYS A 5 4.804 -5.422 1.967 1.00 0.00 C ATOM 69 CD LYS A 5 5.277 -6.457 2.964 1.00 0.00 C ATOM 70 CE LYS A 5 5.228 -7.854 2.381 1.00 0.00 C ATOM 71 NZ LYS A 5 5.700 -8.875 3.335 1.00 0.00 N ATOM 0 H LYS A 5 2.867 -4.111 0.919 1.00 0.00 H new ATOM 0 HA LYS A 5 4.254 -2.018 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.780 -3.822 2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.100 -4.043 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.804 -5.680 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.458 -5.426 1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.297 -6.226 3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.655 -6.413 3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.206 -8.085 2.081 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.840 -7.891 1.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.648 -9.814 2.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.684 -8.672 3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.101 -8.860 4.185 1.00 0.00 H new ATOM 85 N SER A 6 5.795 -1.301 0.600 1.00 0.00 N ATOM 86 CA SER A 6 6.773 -0.753 -0.284 1.00 0.00 C ATOM 87 C SER A 6 7.360 0.454 0.426 1.00 0.00 C ATOM 88 O SER A 6 7.064 0.666 1.611 1.00 0.00 O ATOM 89 CB SER A 6 6.092 -0.334 -1.604 1.00 0.00 C ATOM 90 OG SER A 6 5.405 -1.431 -2.207 1.00 0.00 O ATOM 0 H SER A 6 5.383 -0.606 1.223 1.00 0.00 H new ATOM 0 HA SER A 6 7.554 -1.473 -0.528 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.389 0.476 -1.411 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.841 0.052 -2.295 1.00 0.00 H new ATOM 0 HG SER A 6 4.983 -1.134 -3.040 1.00 0.00 H new ATOM 96 N LYS A 7 8.194 1.207 -0.234 1.00 0.00 N ATOM 97 CA LYS A 7 8.713 2.431 0.334 1.00 0.00 C ATOM 98 C LYS A 7 8.355 3.612 -0.568 1.00 0.00 C ATOM 99 O LYS A 7 8.906 3.740 -1.677 1.00 0.00 O ATOM 100 CB LYS A 7 10.228 2.347 0.529 1.00 0.00 C ATOM 101 CG LYS A 7 10.668 1.361 1.594 1.00 0.00 C ATOM 102 CD LYS A 7 12.178 1.290 1.664 1.00 0.00 C ATOM 103 CE LYS A 7 12.657 0.433 2.819 1.00 0.00 C ATOM 104 NZ LYS A 7 12.346 1.037 4.136 1.00 0.00 N ATOM 0 H LYS A 7 8.534 0.998 -1.173 1.00 0.00 H new ATOM 0 HA LYS A 7 8.258 2.579 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.689 2.070 -0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.604 3.336 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.268 1.661 2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.262 0.374 1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.565 0.886 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.583 2.297 1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.193 -0.551 2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.734 0.284 2.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.876 0.540 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.617 2.041 4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.326 0.955 4.324 1.00 0.00 H new ATOM 118 N PRO A 8 7.364 4.447 -0.182 1.00 0.00 N ATOM 119 CA PRO A 8 6.552 4.268 1.041 1.00 0.00 C ATOM 120 C PRO A 8 5.414 3.249 0.815 1.00 0.00 C ATOM 121 O PRO A 8 5.142 2.872 -0.344 1.00 0.00 O ATOM 122 CB PRO A 8 5.960 5.666 1.244 1.00 0.00 C ATOM 123 CG PRO A 8 5.800 6.196 -0.132 1.00 0.00 C ATOM 124 CD PRO A 8 6.964 5.659 -0.919 1.00 0.00 C ATOM 0 HA PRO A 8 7.129 3.892 1.886 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.005 5.622 1.767 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.621 6.296 1.839 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.853 5.875 -0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.798 7.286 -0.133 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.679 5.426 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.778 6.382 -0.971 1.00 0.00 H new ATOM 132 N PRO A 9 4.774 2.742 1.897 1.00 0.00 N ATOM 133 CA PRO A 9 3.646 1.824 1.776 1.00 0.00 C ATOM 134 C PRO A 9 2.482 2.507 1.078 1.00 0.00 C ATOM 135 O PRO A 9 2.078 3.612 1.456 1.00 0.00 O ATOM 136 CB PRO A 9 3.276 1.491 3.232 1.00 0.00 C ATOM 137 CG PRO A 9 4.488 1.837 4.018 1.00 0.00 C ATOM 138 CD PRO A 9 5.107 3.003 3.311 1.00 0.00 C ATOM 0 HA PRO A 9 3.886 0.937 1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.412 2.067 3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.019 0.438 3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.229 2.094 5.045 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.179 0.995 4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.694 3.951 3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.184 3.048 3.471 1.00 0.00 H new ATOM 146 N ILE A 10 1.968 1.877 0.060 1.00 0.00 N ATOM 147 CA ILE A 10 0.894 2.451 -0.708 1.00 0.00 C ATOM 148 C ILE A 10 -0.429 1.945 -0.164 1.00 0.00 C ATOM 149 O ILE A 10 -0.776 0.777 -0.337 1.00 0.00 O ATOM 150 CB ILE A 10 1.032 2.117 -2.218 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.414 2.572 -2.720 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.080 2.803 -3.017 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.697 2.238 -4.168 1.00 0.00 C ATOM 0 H ILE A 10 2.276 0.959 -0.261 1.00 0.00 H new ATOM 0 HA ILE A 10 0.936 3.536 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 10 0.939 1.040 -2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.498 3.650 -2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.182 2.113 -2.098 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.029 2.560 -4.074 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.050 2.455 -2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.011 3.883 -2.884 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.691 2.595 -4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.649 1.158 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.955 2.720 -4.804 1.00 0.00 H new ATOM 165 N CYS A 11 -1.118 2.801 0.532 1.00 0.00 N ATOM 166 CA CYS A 11 -2.370 2.469 1.147 1.00 0.00 C ATOM 167 C CYS A 11 -3.518 3.100 0.413 1.00 0.00 C ATOM 168 O CYS A 11 -3.591 4.319 0.274 1.00 0.00 O ATOM 169 CB CYS A 11 -2.388 2.894 2.618 1.00 0.00 C ATOM 170 SG CYS A 11 -1.207 1.995 3.678 1.00 0.00 S ATOM 0 H CYS A 11 -0.822 3.764 0.691 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.483 1.386 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.172 3.961 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.394 2.750 3.013 1.00 0.00 H new ATOM 175 N PHE A 12 -4.379 2.276 -0.094 1.00 0.00 N ATOM 176 CA PHE A 12 -5.575 2.726 -0.736 1.00 0.00 C ATOM 177 C PHE A 12 -6.658 2.851 0.319 1.00 0.00 C ATOM 178 O PHE A 12 -6.849 1.917 1.108 1.00 0.00 O ATOM 179 CB PHE A 12 -5.994 1.772 -1.861 1.00 0.00 C ATOM 180 CG PHE A 12 -5.042 1.766 -3.027 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.268 2.592 -4.115 1.00 0.00 C ATOM 182 CD2 PHE A 12 -3.921 0.951 -3.035 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.400 2.608 -5.186 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.050 0.965 -4.107 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.290 1.794 -5.182 1.00 0.00 C ATOM 0 H PHE A 12 -4.271 1.262 -0.074 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.404 3.696 -1.202 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.072 0.761 -1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.987 2.052 -2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.137 3.233 -4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.727 0.299 -2.196 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.591 3.258 -6.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.180 0.326 -4.103 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.608 1.805 -6.020 1.00 0.00 H new ATOM 195 N PRO A 13 -7.362 4.010 0.350 1.00 0.00 N ATOM 196 CA PRO A 13 -8.376 4.368 1.374 1.00 0.00 C ATOM 197 C PRO A 13 -9.453 3.309 1.657 1.00 0.00 C ATOM 198 O PRO A 13 -10.053 3.313 2.739 1.00 0.00 O ATOM 199 CB PRO A 13 -9.014 5.659 0.840 1.00 0.00 C ATOM 200 CG PRO A 13 -8.516 5.805 -0.559 1.00 0.00 C ATOM 201 CD PRO A 13 -7.202 5.096 -0.620 1.00 0.00 C ATOM 0 HA PRO A 13 -7.884 4.470 2.342 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.102 5.597 0.864 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.730 6.517 1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.222 5.374 -1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.402 6.857 -0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.996 4.715 -1.620 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.376 5.755 -0.354 1.00 0.00 H new ATOM 209 N ASP A 14 -9.705 2.423 0.708 1.00 0.00 N ATOM 210 CA ASP A 14 -10.678 1.349 0.913 1.00 0.00 C ATOM 211 C ASP A 14 -10.188 0.405 2.002 1.00 0.00 C ATOM 212 O ASP A 14 -10.960 -0.030 2.870 1.00 0.00 O ATOM 213 CB ASP A 14 -10.910 0.559 -0.377 1.00 0.00 C ATOM 214 CG ASP A 14 -11.877 -0.597 -0.195 1.00 0.00 C ATOM 215 OD1 ASP A 14 -11.434 -1.726 0.112 1.00 0.00 O ATOM 216 OD2 ASP A 14 -13.101 -0.396 -0.361 1.00 0.00 O ATOM 0 H ASP A 14 -9.256 2.421 -0.208 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.621 1.804 1.215 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.295 1.231 -1.144 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.956 0.175 -0.739 1.00 0.00 H new