USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 Single : A 8 HIS :FLIP no HD1:sc= -0.444 F(o=-1.5!,f=-0.44) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.672 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.471 -2.541 -3.191 1.00 0.00 N ATOM 50 CA ARG A 6 2.141 -2.155 -3.634 1.00 0.00 C ATOM 51 C ARG A 6 1.578 -1.064 -2.731 1.00 0.00 C ATOM 52 O ARG A 6 1.141 -1.331 -1.611 1.00 0.00 O ATOM 53 CB ARG A 6 1.206 -3.366 -3.650 1.00 0.00 C ATOM 54 CG ARG A 6 1.354 -4.227 -4.893 1.00 0.00 C ATOM 55 CD ARG A 6 0.172 -5.167 -5.065 1.00 0.00 C ATOM 56 NE ARG A 6 0.520 -6.341 -5.862 1.00 0.00 N ATOM 57 CZ ARG A 6 0.759 -6.305 -7.172 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.686 -5.158 -7.835 1.00 0.00 N ATOM 59 NH2 ARG A 6 1.072 -7.419 -7.819 1.00 0.00 N ATOM 0 HA ARG A 6 2.216 -1.765 -4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.400 -3.977 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.175 -3.020 -3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.442 -3.587 -5.771 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.275 -4.807 -4.827 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.184 -5.486 -4.085 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.649 -4.634 -5.544 1.00 0.00 H new ATOM 0 HE ARG A 6 0.584 -7.242 -5.387 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.446 -4.298 -7.342 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.870 -5.136 -8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.130 -8.303 -7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.255 -7.392 -8.822 1.00 0.00 H new ATOM 73 N ILE A 7 1.604 0.168 -3.224 1.00 0.00 N ATOM 74 CA ILE A 7 1.109 1.306 -2.463 1.00 0.00 C ATOM 75 C ILE A 7 -0.278 1.723 -2.944 1.00 0.00 C ATOM 76 O ILE A 7 -0.437 2.215 -4.061 1.00 0.00 O ATOM 77 CB ILE A 7 2.064 2.512 -2.573 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.527 2.051 -2.518 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.775 3.517 -1.468 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.309 2.381 -3.771 1.00 0.00 C ATOM 0 H ILE A 7 1.963 0.404 -4.149 1.00 0.00 H new ATOM 0 HA ILE A 7 1.051 0.992 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 7 1.898 2.998 -3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.015 2.516 -1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.555 0.974 -2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.457 4.363 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.747 3.868 -1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.914 3.041 -0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.334 2.027 -3.664 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.845 1.894 -4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.312 3.460 -3.924 1.00 0.00 H new ATOM 92 N HIS A 8 -1.279 1.519 -2.094 1.00 0.00 N ATOM 93 CA HIS A 8 -2.652 1.868 -2.434 1.00 0.00 C ATOM 94 C HIS A 8 -3.434 2.259 -1.181 1.00 0.00 C ATOM 95 O HIS A 8 -3.454 1.521 -0.196 1.00 0.00 O ATOM 96 CB HIS A 8 -3.329 0.691 -3.149 1.00 0.00 C ATOM 97 CG HIS A 8 -4.824 0.777 -3.184 1.00 0.00 C ATOM 98 ND1 HIS A 8 -5.737 0.669 -2.193 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -5.540 0.997 -4.342 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -6.978 0.824 -2.762 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -6.831 1.022 -4.060 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.164 1.114 -1.165 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.640 2.726 -3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.955 0.636 -4.171 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.040 -0.236 -2.654 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.113 1.128 -5.325 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.920 0.790 -2.234 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -7.586 1.169 -4.730 1.00 0.00 H new ATOM 110 N ILE A 9 -4.076 3.421 -1.228 1.00 0.00 N ATOM 111 CA ILE A 9 -4.858 3.908 -0.098 1.00 0.00 C ATOM 112 C ILE A 9 -6.267 4.298 -0.531 1.00 0.00 C ATOM 113 O ILE A 9 -6.466 4.848 -1.614 1.00 0.00 O ATOM 114 CB ILE A 9 -4.184 5.121 0.572 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.712 4.821 0.856 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.913 5.491 1.855 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.808 5.058 -0.335 1.00 0.00 C ATOM 0 H ILE A 9 -4.070 4.043 -2.036 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.915 3.091 0.621 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.237 5.970 -0.110 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.376 5.442 1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.616 3.783 1.175 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.425 6.349 2.316 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.948 5.742 1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.889 4.647 2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.779 4.825 -0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.118 4.417 -1.161 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.875 6.102 -0.641 1.00 0.00 H new ATOM 129 N GLY A 10 -7.244 4.009 0.324 1.00 0.00 N ATOM 130 CA GLY A 10 -8.624 4.334 0.013 1.00 0.00 C ATOM 131 C GLY A 10 -9.344 4.993 1.177 1.00 0.00 C ATOM 132 O GLY A 10 -8.768 5.837 1.864 1.00 0.00 O ATOM 0 H GLY A 10 -7.104 3.555 1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.651 4.999 -0.850 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.153 3.424 -0.269 1.00 0.00 H new ATOM 136 N PRO A 11 -10.614 4.625 1.425 1.00 0.00 N ATOM 137 CA PRO A 11 -11.407 5.192 2.523 1.00 0.00 C ATOM 138 C PRO A 11 -10.837 4.830 3.891 1.00 0.00 C ATOM 139 O PRO A 11 -11.430 4.050 4.637 1.00 0.00 O ATOM 140 CB PRO A 11 -12.795 4.560 2.338 1.00 0.00 C ATOM 141 CG PRO A 11 -12.799 4.011 0.952 1.00 0.00 C ATOM 142 CD PRO A 11 -11.378 3.630 0.658 1.00 0.00 C ATOM 0 HA PRO A 11 -11.418 6.282 2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.970 3.774 3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.584 5.300 2.470 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.459 3.147 0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.160 4.752 0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.156 2.613 0.980 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.156 3.683 -0.408 1.00 0.00 H new ATOM 150 N GLY A 12 -9.681 5.396 4.214 1.00 0.00 N ATOM 151 CA GLY A 12 -9.050 5.110 5.487 1.00 0.00 C ATOM 152 C GLY A 12 -8.390 3.746 5.499 1.00 0.00 C ATOM 153 O GLY A 12 -8.208 3.144 6.558 1.00 0.00 O ATOM 0 H GLY A 12 -9.170 6.047 3.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.305 5.875 5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.796 5.159 6.281 1.00 0.00 H new ATOM 157 N ARG A 13 -8.031 3.259 4.315 1.00 0.00 N ATOM 158 CA ARG A 13 -7.385 1.959 4.184 1.00 0.00 C ATOM 159 C ARG A 13 -5.899 2.129 3.882 1.00 0.00 C ATOM 160 O ARG A 13 -5.460 1.958 2.745 1.00 0.00 O ATOM 161 CB ARG A 13 -8.055 1.115 3.083 1.00 0.00 C ATOM 162 CG ARG A 13 -9.281 1.762 2.450 1.00 0.00 C ATOM 163 CD ARG A 13 -10.447 1.825 3.421 1.00 0.00 C ATOM 164 NE ARG A 13 -11.070 0.518 3.617 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.842 0.213 4.657 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.090 1.118 5.597 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.369 -0.999 4.759 1.00 0.00 N ATOM 0 H ARG A 13 -8.177 3.747 3.431 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.495 1.434 5.133 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.322 0.912 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.345 0.153 3.506 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.030 2.769 2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.574 1.197 1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.099 2.208 4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.191 2.529 3.048 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.903 -0.203 2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.688 2.053 5.524 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.683 0.878 6.392 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.183 -1.698 4.040 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.961 -1.232 5.556 1.00 0.00 H new ATOM 181 N ALA A 14 -5.129 2.475 4.910 1.00 0.00 N ATOM 182 CA ALA A 14 -3.694 2.676 4.757 1.00 0.00 C ATOM 183 C ALA A 14 -2.977 1.360 4.469 1.00 0.00 C ATOM 184 O ALA A 14 -2.210 0.865 5.296 1.00 0.00 O ATOM 185 CB ALA A 14 -3.117 3.332 6.003 1.00 0.00 C ATOM 0 H ALA A 14 -5.476 2.622 5.858 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.536 3.336 3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.044 3.476 5.875 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.597 4.298 6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.296 2.692 6.867 1.00 0.00 H new ATOM 191 N PHE A 15 -3.230 0.800 3.291 1.00 0.00 N ATOM 192 CA PHE A 15 -2.606 -0.455 2.893 1.00 0.00 C ATOM 193 C PHE A 15 -1.339 -0.195 2.086 1.00 0.00 C ATOM 194 O PHE A 15 -1.167 -0.723 0.986 1.00 0.00 O ATOM 195 CB PHE A 15 -3.587 -1.300 2.077 1.00 0.00 C ATOM 196 CG PHE A 15 -4.747 -1.812 2.882 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.536 -2.553 4.033 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.050 -1.551 2.486 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.602 -3.024 4.776 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.120 -2.020 3.225 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.895 -2.758 4.371 1.00 0.00 C ATOM 0 H PHE A 15 -3.863 1.196 2.596 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.334 -1.003 3.795 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.966 -0.703 1.247 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.053 -2.146 1.644 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.527 -2.765 4.354 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.231 -0.975 1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.424 -3.599 5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.130 -1.810 2.907 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.729 -3.126 4.949 1.00 0.00 H new ATOM 211 N TYR A 16 -0.454 0.626 2.642 1.00 0.00 N ATOM 212 CA TYR A 16 0.800 0.963 1.980 1.00 0.00 C ATOM 213 C TYR A 16 1.897 -0.025 2.369 1.00 0.00 C ATOM 214 O TYR A 16 2.359 -0.038 3.510 1.00 0.00 O ATOM 215 CB TYR A 16 1.215 2.396 2.345 1.00 0.00 C ATOM 216 CG TYR A 16 2.670 2.718 2.065 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.327 2.173 0.968 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.384 3.568 2.901 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.654 2.466 0.714 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.710 3.865 2.652 1.00 0.00 C ATOM 221 CZ TYR A 16 5.341 3.312 1.558 1.00 0.00 C ATOM 222 OH TYR A 16 6.662 3.606 1.308 1.00 0.00 O ATOM 0 H TYR A 16 -0.583 1.071 3.551 1.00 0.00 H new ATOM 0 HA TYR A 16 0.654 0.901 0.902 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.588 3.095 1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.017 2.560 3.404 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.792 1.510 0.304 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.894 4.004 3.759 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.150 2.034 -0.142 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.250 4.528 3.312 1.00 0.00 H new ATOM 0 HH TYR A 16 6.997 4.217 1.997 1.00 0.00 H new ATOM 232 N THR A 17 2.308 -0.851 1.411 1.00 0.00 N ATOM 233 CA THR A 17 3.349 -1.842 1.652 1.00 0.00 C ATOM 234 C THR A 17 4.566 -1.577 0.770 1.00 0.00 C ATOM 235 O THR A 17 4.428 -1.240 -0.407 1.00 0.00 O ATOM 236 CB THR A 17 2.814 -3.252 1.396 1.00 0.00 C ATOM 237 OG1 THR A 17 3.877 -4.183 1.298 1.00 0.00 O ATOM 238 CG2 THR A 17 1.991 -3.361 0.130 1.00 0.00 C ATOM 0 H THR A 17 1.936 -0.853 0.461 1.00 0.00 H new ATOM 0 HA THR A 17 3.655 -1.764 2.695 1.00 0.00 H new ATOM 0 HB THR A 17 2.171 -3.474 2.248 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.514 -5.079 1.136 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.643 -4.387 0.009 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.133 -2.692 0.195 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.604 -3.083 -0.727 1.00 0.00 H new ATOM 246 N THR A 18 5.753 -1.730 1.349 1.00 0.00 N ATOM 247 CA THR A 18 6.998 -1.509 0.625 1.00 0.00 C ATOM 248 C THR A 18 7.815 -2.795 0.543 1.00 0.00 C ATOM 249 O THR A 18 8.412 -3.097 -0.489 1.00 0.00 O ATOM 250 CB THR A 18 7.818 -0.412 1.305 1.00 0.00 C ATOM 251 OG1 THR A 18 8.391 -0.888 2.510 1.00 0.00 O ATOM 252 CG2 THR A 18 7.008 0.821 1.637 1.00 0.00 C ATOM 0 H THR A 18 5.878 -2.008 2.323 1.00 0.00 H new ATOM 0 HA THR A 18 6.750 -1.193 -0.388 1.00 0.00 H new ATOM 0 HB THR A 18 8.588 -0.138 0.584 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.913 -0.172 2.929 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.650 1.560 2.117 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.593 1.242 0.721 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.196 0.552 2.313 1.00 0.00 H new