USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 : N 2 LYS NZ :NH3+ -129:sc= -1.07 (180deg=-2.89!) USER MOD Single : N 6 GLN : amide:sc= -0.0376 X(o=-0.038,f=-0.038) USER MOD Single : N 9 LYS NZ :NH3+ -163:sc= -0.0918 (180deg=-0.668) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 8.930 -5.869 -0.234 1.00 0.00 N ATOM 24 CA LYS N 2 10.022 -5.524 0.668 1.00 0.00 C ATOM 25 C LYS N 2 11.211 -4.982 -0.115 1.00 0.00 C ATOM 26 O LYS N 2 11.874 -4.039 0.317 1.00 0.00 O ATOM 27 CB LYS N 2 10.451 -6.758 1.465 1.00 0.00 C ATOM 28 CG LYS N 2 9.244 -7.330 2.214 1.00 0.00 C ATOM 29 CD LYS N 2 9.722 -8.267 3.331 1.00 0.00 C ATOM 30 CE LYS N 2 10.418 -7.461 4.436 1.00 0.00 C ATOM 31 NZ LYS N 2 11.892 -7.486 4.216 1.00 0.00 N ATOM 0 HA LYS N 2 9.672 -4.753 1.355 1.00 0.00 H new ATOM 0 HB2 LYS N 2 10.866 -7.511 0.794 1.00 0.00 H new ATOM 0 HB3 LYS N 2 11.238 -6.492 2.171 1.00 0.00 H new ATOM 0 HG2 LYS N 2 8.649 -6.520 2.636 1.00 0.00 H new ATOM 0 HG3 LYS N 2 8.599 -7.873 1.523 1.00 0.00 H new ATOM 0 HD2 LYS N 2 8.874 -8.811 3.747 1.00 0.00 H new ATOM 0 HD3 LYS N 2 10.409 -9.009 2.924 1.00 0.00 H new ATOM 0 HE2 LYS N 2 10.057 -6.433 4.433 1.00 0.00 H new ATOM 0 HE3 LYS N 2 10.178 -7.881 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 12.369 -7.774 5.094 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 12.119 -8.164 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 12.218 -6.538 3.940 1.00 0.00 H new ATOM 45 N ARG N 3 11.475 -5.582 -1.271 1.00 0.00 N ATOM 46 CA ARG N 3 12.587 -5.146 -2.107 1.00 0.00 C ATOM 47 C ARG N 3 12.391 -3.693 -2.529 1.00 0.00 C ATOM 48 O ARG N 3 13.303 -2.874 -2.412 1.00 0.00 O ATOM 49 CB ARG N 3 12.693 -6.037 -3.351 1.00 0.00 C ATOM 50 CG ARG N 3 13.480 -7.309 -3.011 1.00 0.00 C ATOM 51 CD ARG N 3 13.675 -8.157 -4.276 1.00 0.00 C ATOM 52 NE ARG N 3 12.706 -9.246 -4.310 1.00 0.00 N ATOM 53 CZ ARG N 3 12.468 -9.917 -5.432 1.00 0.00 C ATOM 54 NH1 ARG N 3 13.105 -9.602 -6.527 1.00 0.00 N ATOM 55 NH2 ARG N 3 11.599 -10.890 -5.440 1.00 0.00 N ATOM 0 H ARG N 3 10.940 -6.364 -1.648 1.00 0.00 H new ATOM 0 HA ARG N 3 13.509 -5.227 -1.531 1.00 0.00 H new ATOM 0 HB2 ARG N 3 11.697 -6.299 -3.708 1.00 0.00 H new ATOM 0 HB3 ARG N 3 13.189 -5.496 -4.157 1.00 0.00 H new ATOM 0 HG2 ARG N 3 14.449 -7.045 -2.587 1.00 0.00 H new ATOM 0 HG3 ARG N 3 12.947 -7.886 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG N 3 13.561 -7.532 -5.162 1.00 0.00 H new ATOM 0 HD3 ARG N 3 14.687 -8.561 -4.299 1.00 0.00 H new ATOM 0 HE ARG N 3 12.203 -9.497 -3.459 1.00 0.00 H new ATOM 0 HH11 ARG N 3 13.785 -8.841 -6.521 1.00 0.00 H new ATOM 0 HH12 ARG N 3 12.923 -10.116 -7.389 1.00 0.00 H new ATOM 0 HH21 ARG N 3 11.101 -11.136 -4.584 1.00 0.00 H new ATOM 0 HH22 ARG N 3 11.417 -11.404 -6.302 1.00 0.00 H new ATOM 69 N ILE N 4 11.194 -3.378 -3.011 1.00 0.00 N ATOM 70 CA ILE N 4 10.889 -2.019 -3.438 1.00 0.00 C ATOM 71 C ILE N 4 10.930 -1.072 -2.245 1.00 0.00 C ATOM 72 O ILE N 4 11.462 0.034 -2.332 1.00 0.00 O ATOM 73 CB ILE N 4 9.502 -1.971 -4.082 1.00 0.00 C ATOM 74 CG1 ILE N 4 9.429 -2.999 -5.214 1.00 0.00 C ATOM 75 CG2 ILE N 4 9.249 -0.572 -4.647 1.00 0.00 C ATOM 76 CD1 ILE N 4 7.989 -3.096 -5.724 1.00 0.00 C ATOM 0 H ILE N 4 10.425 -4.040 -3.115 1.00 0.00 H new ATOM 0 HA ILE N 4 11.636 -1.707 -4.168 1.00 0.00 H new ATOM 0 HB ILE N 4 8.746 -2.202 -3.332 1.00 0.00 H new ATOM 0 HG12 ILE N 4 10.095 -2.709 -6.027 1.00 0.00 H new ATOM 0 HG13 ILE N 4 9.766 -3.972 -4.858 1.00 0.00 H new ATOM 0 HG21 ILE N 4 8.261 -0.538 -5.106 1.00 0.00 H new ATOM 0 HG22 ILE N 4 9.300 0.161 -3.841 1.00 0.00 H new ATOM 0 HG23 ILE N 4 10.005 -0.340 -5.397 1.00 0.00 H new ATOM 0 HD11 ILE N 4 7.937 -3.828 -6.530 1.00 0.00 H new ATOM 0 HD12 ILE N 4 7.335 -3.406 -4.909 1.00 0.00 H new ATOM 0 HD13 ILE N 4 7.669 -2.123 -6.096 1.00 0.00 H new ATOM 88 N VAL N 5 10.367 -1.523 -1.132 1.00 0.00 N ATOM 89 CA VAL N 5 10.338 -0.720 0.085 1.00 0.00 C ATOM 90 C VAL N 5 11.753 -0.457 0.588 1.00 0.00 C ATOM 91 O VAL N 5 12.020 0.568 1.215 1.00 0.00 O ATOM 92 CB VAL N 5 9.535 -1.451 1.163 1.00 0.00 C ATOM 93 CG1 VAL N 5 9.593 -0.664 2.473 1.00 0.00 C ATOM 94 CG2 VAL N 5 8.076 -1.586 0.712 1.00 0.00 C ATOM 0 H VAL N 5 9.925 -2.438 -1.046 1.00 0.00 H new ATOM 0 HA VAL N 5 9.865 0.236 -0.138 1.00 0.00 H new ATOM 0 HB VAL N 5 9.961 -2.442 1.319 1.00 0.00 H new ATOM 0 HG11 VAL N 5 9.020 -1.188 3.238 1.00 0.00 H new ATOM 0 HG12 VAL N 5 10.630 -0.571 2.796 1.00 0.00 H new ATOM 0 HG13 VAL N 5 9.171 0.329 2.320 1.00 0.00 H new ATOM 0 HG21 VAL N 5 7.504 -2.107 1.480 1.00 0.00 H new ATOM 0 HG22 VAL N 5 7.651 -0.595 0.553 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.034 -2.152 -0.218 1.00 0.00 H new ATOM 104 N GLN N 6 12.657 -1.390 0.307 1.00 0.00 N ATOM 105 CA GLN N 6 14.044 -1.250 0.734 1.00 0.00 C ATOM 106 C GLN N 6 14.699 -0.063 0.031 1.00 0.00 C ATOM 107 O GLN N 6 15.488 0.669 0.628 1.00 0.00 O ATOM 108 CB GLN N 6 14.818 -2.535 0.411 1.00 0.00 C ATOM 109 CG GLN N 6 15.853 -2.809 1.507 1.00 0.00 C ATOM 110 CD GLN N 6 15.172 -3.421 2.727 1.00 0.00 C ATOM 111 OE1 GLN N 6 14.774 -4.585 2.699 1.00 0.00 O ATOM 112 NE2 GLN N 6 15.012 -2.700 3.804 1.00 0.00 N ATOM 0 H GLN N 6 12.456 -2.245 -0.211 1.00 0.00 H new ATOM 0 HA GLN N 6 14.064 -1.076 1.810 1.00 0.00 H new ATOM 0 HB2 GLN N 6 14.128 -3.375 0.332 1.00 0.00 H new ATOM 0 HB3 GLN N 6 15.315 -2.438 -0.554 1.00 0.00 H new ATOM 0 HG2 GLN N 6 16.621 -3.485 1.132 1.00 0.00 H new ATOM 0 HG3 GLN N 6 16.353 -1.882 1.786 1.00 0.00 H new ATOM 0 HE21 GLN N 6 15.342 -1.735 3.826 1.00 0.00 H new ATOM 0 HE22 GLN N 6 14.557 -3.102 4.624 1.00 0.00 H new ATOM 121 N ARG N 7 14.364 0.115 -1.242 1.00 0.00 N ATOM 122 CA ARG N 7 14.923 1.211 -2.025 1.00 0.00 C ATOM 123 C ARG N 7 14.576 2.557 -1.399 1.00 0.00 C ATOM 124 O ARG N 7 15.447 3.404 -1.204 1.00 0.00 O ATOM 125 CB ARG N 7 14.386 1.157 -3.457 1.00 0.00 C ATOM 126 CG ARG N 7 14.605 -0.248 -4.034 1.00 0.00 C ATOM 127 CD ARG N 7 14.494 -0.219 -5.569 1.00 0.00 C ATOM 128 NE ARG N 7 15.745 -0.656 -6.199 1.00 0.00 N ATOM 129 CZ ARG N 7 16.939 -0.218 -5.799 1.00 0.00 C ATOM 130 NH1 ARG N 7 17.033 0.670 -4.848 1.00 0.00 N ATOM 131 NH2 ARG N 7 18.021 -0.669 -6.373 1.00 0.00 N ATOM 0 H ARG N 7 13.712 -0.482 -1.751 1.00 0.00 H new ATOM 0 HA ARG N 7 16.008 1.103 -2.038 1.00 0.00 H new ATOM 0 HB2 ARG N 7 13.325 1.405 -3.468 1.00 0.00 H new ATOM 0 HB3 ARG N 7 14.893 1.898 -4.075 1.00 0.00 H new ATOM 0 HG2 ARG N 7 15.587 -0.620 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG N 7 13.867 -0.937 -3.622 1.00 0.00 H new ATOM 0 HD2 ARG N 7 13.677 -0.865 -5.890 1.00 0.00 H new ATOM 0 HD3 ARG N 7 14.250 0.791 -5.900 1.00 0.00 H new ATOM 0 HE ARG N 7 15.699 -1.320 -6.972 1.00 0.00 H new ATOM 0 HH11 ARG N 7 16.189 1.034 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG N 7 17.950 1.000 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG N 7 17.951 -1.354 -7.125 1.00 0.00 H new ATOM 0 HH22 ARG N 7 18.936 -0.336 -6.069 1.00 0.00 H new ATOM 145 N ILE N 8 13.300 2.746 -1.084 1.00 0.00 N ATOM 146 CA ILE N 8 12.854 3.996 -0.477 1.00 0.00 C ATOM 147 C ILE N 8 13.524 4.193 0.876 1.00 0.00 C ATOM 148 O ILE N 8 13.866 5.309 1.245 1.00 0.00 O ATOM 149 CB ILE N 8 11.327 3.990 -0.315 1.00 0.00 C ATOM 150 CG1 ILE N 8 10.666 4.302 -1.663 1.00 0.00 C ATOM 151 CG2 ILE N 8 10.908 5.051 0.707 1.00 0.00 C ATOM 152 CD1 ILE N 8 11.212 3.359 -2.737 1.00 0.00 C ATOM 0 H ILE N 8 12.562 2.058 -1.236 1.00 0.00 H new ATOM 0 HA ILE N 8 13.135 4.822 -1.130 1.00 0.00 H new ATOM 0 HB ILE N 8 11.010 3.006 0.032 1.00 0.00 H new ATOM 0 HG12 ILE N 8 9.585 4.190 -1.583 1.00 0.00 H new ATOM 0 HG13 ILE N 8 10.859 5.338 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE N 8 9.824 5.042 0.817 1.00 0.00 H new ATOM 0 HG22 ILE N 8 11.373 4.833 1.669 1.00 0.00 H new ATOM 0 HG23 ILE N 8 11.229 6.034 0.363 1.00 0.00 H new ATOM 0 HD11 ILE N 8 10.740 3.584 -3.693 1.00 0.00 H new ATOM 0 HD12 ILE N 8 12.290 3.493 -2.825 1.00 0.00 H new ATOM 0 HD13 ILE N 8 10.996 2.327 -2.459 1.00 0.00 H new ATOM 164 N LYS N 9 13.714 3.106 1.611 1.00 0.00 N ATOM 165 CA LYS N 9 14.354 3.186 2.911 1.00 0.00 C ATOM 166 C LYS N 9 15.849 3.423 2.744 1.00 0.00 C ATOM 167 O LYS N 9 16.441 4.247 3.441 1.00 0.00 O ATOM 168 CB LYS N 9 14.112 1.887 3.677 1.00 0.00 C ATOM 169 CG LYS N 9 12.638 1.791 4.091 1.00 0.00 C ATOM 170 CD LYS N 9 12.416 2.545 5.405 1.00 0.00 C ATOM 171 CE LYS N 9 10.953 2.410 5.830 1.00 0.00 C ATOM 172 NZ LYS N 9 10.073 2.963 4.761 1.00 0.00 N ATOM 0 H LYS N 9 13.435 2.166 1.330 1.00 0.00 H new ATOM 0 HA LYS N 9 13.929 4.019 3.471 1.00 0.00 H new ATOM 0 HB2 LYS N 9 14.380 1.033 3.055 1.00 0.00 H new ATOM 0 HB3 LYS N 9 14.750 1.851 4.560 1.00 0.00 H new ATOM 0 HG2 LYS N 9 12.004 2.210 3.310 1.00 0.00 H new ATOM 0 HG3 LYS N 9 12.351 0.746 4.208 1.00 0.00 H new ATOM 0 HD2 LYS N 9 13.069 2.146 6.181 1.00 0.00 H new ATOM 0 HD3 LYS N 9 12.674 3.597 5.281 1.00 0.00 H new ATOM 0 HE2 LYS N 9 10.710 1.363 6.010 1.00 0.00 H new ATOM 0 HE3 LYS N 9 10.784 2.942 6.766 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 9.124 3.140 5.149 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 10.474 3.855 4.408 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 10.005 2.280 3.979 1.00 0.00 H new ATOM 186 N ASP N 10 16.447 2.700 1.807 1.00 0.00 N ATOM 187 CA ASP N 10 17.871 2.840 1.536 1.00 0.00 C ATOM 188 C ASP N 10 18.178 4.260 1.080 1.00 0.00 C ATOM 189 O ASP N 10 19.295 4.751 1.234 1.00 0.00 O ATOM 190 CB ASP N 10 18.303 1.845 0.457 1.00 0.00 C ATOM 191 CG ASP N 10 19.826 1.797 0.371 1.00 0.00 C ATOM 192 OD1 ASP N 10 20.425 1.120 1.189 1.00 0.00 O ATOM 193 OD2 ASP N 10 20.370 2.440 -0.512 1.00 0.00 O ATOM 0 H ASP N 10 15.970 2.013 1.223 1.00 0.00 H new ATOM 0 HA ASP N 10 18.424 2.632 2.452 1.00 0.00 H new ATOM 0 HB2 ASP N 10 17.912 0.854 0.687 1.00 0.00 H new ATOM 0 HB3 ASP N 10 17.885 2.137 -0.507 1.00 0.00 H new ATOM 198 N PHE N 11 17.177 4.911 0.507 1.00 0.00 N ATOM 199 CA PHE N 11 17.344 6.273 0.026 1.00 0.00 C ATOM 200 C PHE N 11 17.726 7.207 1.179 1.00 0.00 C ATOM 201 O PHE N 11 18.678 7.978 1.066 1.00 0.00 O ATOM 202 CB PHE N 11 16.044 6.726 -0.651 1.00 0.00 C ATOM 203 CG PHE N 11 15.923 8.232 -0.651 1.00 0.00 C ATOM 204 CD1 PHE N 11 17.045 9.031 -0.897 1.00 0.00 C ATOM 205 CD2 PHE N 11 14.679 8.827 -0.412 1.00 0.00 C ATOM 206 CE1 PHE N 11 16.921 10.425 -0.902 1.00 0.00 C ATOM 207 CE2 PHE N 11 14.555 10.219 -0.416 1.00 0.00 C ATOM 208 CZ PHE N 11 15.677 11.019 -0.661 1.00 0.00 C ATOM 0 H PHE N 11 16.246 4.520 0.364 1.00 0.00 H new ATOM 0 HA PHE N 11 18.154 6.309 -0.703 1.00 0.00 H new ATOM 0 HB2 PHE N 11 16.017 6.357 -1.676 1.00 0.00 H new ATOM 0 HB3 PHE N 11 15.190 6.290 -0.133 1.00 0.00 H new ATOM 0 HD1 PHE N 11 18.005 8.573 -1.083 1.00 0.00 H new ATOM 0 HD2 PHE N 11 13.813 8.209 -0.224 1.00 0.00 H new ATOM 0 HE1 PHE N 11 17.786 11.043 -1.092 1.00 0.00 H new ATOM 0 HE2 PHE N 11 13.595 10.677 -0.230 1.00 0.00 H new ATOM 0 HZ PHE N 11 15.583 12.095 -0.664 1.00 0.00 H new ATOM 218 N LEU N 12 16.983 7.143 2.284 1.00 0.00 N ATOM 219 CA LEU N 12 17.269 7.999 3.426 1.00 0.00 C ATOM 220 C LEU N 12 18.511 7.543 4.187 1.00 0.00 C ATOM 221 O LEU N 12 19.392 8.350 4.485 1.00 0.00 O ATOM 222 CB LEU N 12 16.077 8.008 4.381 1.00 0.00 C ATOM 223 CG LEU N 12 14.791 8.402 3.643 1.00 0.00 C ATOM 224 CD1 LEU N 12 15.022 9.671 2.817 1.00 0.00 C ATOM 225 CD2 LEU N 12 14.341 7.265 2.723 1.00 0.00 C ATOM 0 H LEU N 12 16.189 6.515 2.409 1.00 0.00 H new ATOM 0 HA LEU N 12 17.455 9.001 3.040 1.00 0.00 H new ATOM 0 HB2 LEU N 12 15.957 7.022 4.829 1.00 0.00 H new ATOM 0 HB3 LEU N 12 16.263 8.708 5.196 1.00 0.00 H new ATOM 0 HG LEU N 12 14.013 8.594 4.382 1.00 0.00 H new ATOM 0 HD11 LEU N 12 14.102 9.940 2.298 1.00 0.00 H new ATOM 0 HD12 LEU N 12 15.318 10.486 3.477 1.00 0.00 H new ATOM 0 HD13 LEU N 12 15.811 9.491 2.087 1.00 0.00 H new ATOM 0 HD21 LEU N 12 13.427 7.556 2.205 1.00 0.00 H new ATOM 0 HD22 LEU N 12 15.123 7.057 1.992 1.00 0.00 H new ATOM 0 HD23 LEU N 12 14.152 6.370 3.316 1.00 0.00 H new ATOM 237 N ARG N 13 18.576 6.257 4.506 1.00 0.00 N ATOM 238 CA ARG N 13 19.717 5.717 5.241 1.00 0.00 C ATOM 239 C ARG N 13 20.327 4.572 4.459 1.00 0.00 C ATOM 240 O ARG N 13 21.275 3.932 4.913 1.00 0.00 O ATOM 241 CB ARG N 13 19.270 5.219 6.617 1.00 0.00 C ATOM 242 CG ARG N 13 18.586 6.359 7.378 1.00 0.00 C ATOM 243 CD ARG N 13 18.378 5.952 8.843 1.00 0.00 C ATOM 244 NE ARG N 13 17.056 6.368 9.314 1.00 0.00 N ATOM 245 CZ ARG N 13 16.546 7.564 9.024 1.00 0.00 C ATOM 246 NH1 ARG N 13 17.252 8.441 8.364 1.00 0.00 N ATOM 247 NH2 ARG N 13 15.342 7.870 9.424 1.00 0.00 N ATOM 0 H ARG N 13 17.859 5.571 4.270 1.00 0.00 H new ATOM 0 HA ARG N 13 20.459 6.504 5.374 1.00 0.00 H new ATOM 0 HB2 ARG N 13 18.584 4.379 6.506 1.00 0.00 H new ATOM 0 HB3 ARG N 13 20.130 4.856 7.181 1.00 0.00 H new ATOM 0 HG2 ARG N 13 19.195 7.262 7.324 1.00 0.00 H new ATOM 0 HG3 ARG N 13 17.627 6.593 6.916 1.00 0.00 H new ATOM 0 HD2 ARG N 13 18.482 4.872 8.943 1.00 0.00 H new ATOM 0 HD3 ARG N 13 19.150 6.406 9.465 1.00 0.00 H new ATOM 0 HE ARG N 13 16.508 5.722 9.882 1.00 0.00 H new ATOM 0 HH11 ARG N 13 18.201 8.213 8.067 1.00 0.00 H new ATOM 0 HH12 ARG N 13 16.855 9.355 8.145 1.00 0.00 H new ATOM 0 HH21 ARG N 13 14.795 7.194 9.957 1.00 0.00 H new ATOM 0 HH22 ARG N 13 14.949 8.785 9.204 1.00 0.00 H new