USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=3 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+ -164:sc=-0.00806 (180deg=-0.149) USER MOD Single : N 6 GLN :FLIP amide:sc= -0.498 F(o=-5.1!,f=-0.5) USER MOD Single : N 9 LYS NZ :NH3+ -142:sc= -0.351 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 6.173 1.548 3.619 1.00 0.00 N ATOM 24 CA LYS N 2 7.448 1.381 4.305 1.00 0.00 C ATOM 25 C LYS N 2 8.125 0.090 3.858 1.00 0.00 C ATOM 26 O LYS N 2 9.351 -0.007 3.844 1.00 0.00 O ATOM 27 CB LYS N 2 7.229 1.353 5.819 1.00 0.00 C ATOM 28 CG LYS N 2 8.557 1.074 6.526 1.00 0.00 C ATOM 29 CD LYS N 2 8.414 1.372 8.021 1.00 0.00 C ATOM 30 CE LYS N 2 9.540 0.682 8.794 1.00 0.00 C ATOM 31 NZ LYS N 2 9.239 -0.773 8.917 1.00 0.00 N ATOM 0 HA LYS N 2 8.092 2.223 4.052 1.00 0.00 H new ATOM 0 HB2 LYS N 2 6.820 2.306 6.155 1.00 0.00 H new ATOM 0 HB3 LYS N 2 6.500 0.585 6.077 1.00 0.00 H new ATOM 0 HG2 LYS N 2 8.848 0.034 6.378 1.00 0.00 H new ATOM 0 HG3 LYS N 2 9.346 1.690 6.096 1.00 0.00 H new ATOM 0 HD2 LYS N 2 8.448 2.448 8.192 1.00 0.00 H new ATOM 0 HD3 LYS N 2 7.446 1.023 8.380 1.00 0.00 H new ATOM 0 HE2 LYS N 2 10.490 0.826 8.279 1.00 0.00 H new ATOM 0 HE3 LYS N 2 9.643 1.128 9.783 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 9.841 -1.191 9.655 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 8.239 -0.900 9.173 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 9.427 -1.244 8.009 1.00 0.00 H new ATOM 45 N ARG N 3 7.315 -0.898 3.492 1.00 0.00 N ATOM 46 CA ARG N 3 7.846 -2.179 3.043 1.00 0.00 C ATOM 47 C ARG N 3 8.398 -2.065 1.626 1.00 0.00 C ATOM 48 O ARG N 3 9.487 -2.560 1.335 1.00 0.00 O ATOM 49 CB ARG N 3 6.746 -3.246 3.087 1.00 0.00 C ATOM 50 CG ARG N 3 7.380 -4.636 3.208 1.00 0.00 C ATOM 51 CD ARG N 3 6.288 -5.713 3.141 1.00 0.00 C ATOM 52 NE ARG N 3 6.511 -6.741 4.159 1.00 0.00 N ATOM 53 CZ ARG N 3 7.721 -7.240 4.407 1.00 0.00 C ATOM 54 NH1 ARG N 3 8.747 -6.874 3.689 1.00 0.00 N ATOM 55 NH2 ARG N 3 7.878 -8.117 5.361 1.00 0.00 N ATOM 0 H ARG N 3 6.297 -0.837 3.497 1.00 0.00 H new ATOM 0 HA ARG N 3 8.657 -2.469 3.711 1.00 0.00 H new ATOM 0 HB2 ARG N 3 6.082 -3.063 3.932 1.00 0.00 H new ATOM 0 HB3 ARG N 3 6.136 -3.191 2.185 1.00 0.00 H new ATOM 0 HG2 ARG N 3 8.103 -4.787 2.406 1.00 0.00 H new ATOM 0 HG3 ARG N 3 7.926 -4.716 4.148 1.00 0.00 H new ATOM 0 HD2 ARG N 3 5.310 -5.255 3.288 1.00 0.00 H new ATOM 0 HD3 ARG N 3 6.281 -6.170 2.151 1.00 0.00 H new ATOM 0 HE ARG N 3 5.715 -7.086 4.695 1.00 0.00 H new ATOM 0 HH11 ARG N 3 8.626 -6.201 2.932 1.00 0.00 H new ATOM 0 HH12 ARG N 3 9.670 -7.260 3.885 1.00 0.00 H new ATOM 0 HH21 ARG N 3 7.076 -8.418 5.914 1.00 0.00 H new ATOM 0 HH22 ARG N 3 8.803 -8.501 5.553 1.00 0.00 H new ATOM 69 N ILE N 4 7.644 -1.411 0.746 1.00 0.00 N ATOM 70 CA ILE N 4 8.084 -1.247 -0.634 1.00 0.00 C ATOM 71 C ILE N 4 9.213 -0.223 -0.708 1.00 0.00 C ATOM 72 O ILE N 4 10.102 -0.330 -1.553 1.00 0.00 O ATOM 73 CB ILE N 4 6.902 -0.833 -1.528 1.00 0.00 C ATOM 74 CG1 ILE N 4 6.697 0.694 -1.496 1.00 0.00 C ATOM 75 CG2 ILE N 4 5.631 -1.521 -1.023 1.00 0.00 C ATOM 76 CD1 ILE N 4 7.508 1.362 -2.616 1.00 0.00 C ATOM 0 H ILE N 4 6.739 -0.992 0.960 1.00 0.00 H new ATOM 0 HA ILE N 4 8.465 -2.201 -1.000 1.00 0.00 H new ATOM 0 HB ILE N 4 7.117 -1.133 -2.554 1.00 0.00 H new ATOM 0 HG12 ILE N 4 5.639 0.929 -1.614 1.00 0.00 H new ATOM 0 HG13 ILE N 4 7.006 1.089 -0.528 1.00 0.00 H new ATOM 0 HG21 ILE N 4 4.788 -1.233 -1.651 1.00 0.00 H new ATOM 0 HG22 ILE N 4 5.762 -2.602 -1.064 1.00 0.00 H new ATOM 0 HG23 ILE N 4 5.437 -1.218 0.006 1.00 0.00 H new ATOM 0 HD11 ILE N 4 7.355 2.441 -2.583 1.00 0.00 H new ATOM 0 HD12 ILE N 4 8.567 1.142 -2.480 1.00 0.00 H new ATOM 0 HD13 ILE N 4 7.179 0.978 -3.582 1.00 0.00 H new ATOM 88 N VAL N 5 9.183 0.757 0.190 1.00 0.00 N ATOM 89 CA VAL N 5 10.223 1.777 0.221 1.00 0.00 C ATOM 90 C VAL N 5 11.520 1.165 0.735 1.00 0.00 C ATOM 91 O VAL N 5 12.613 1.617 0.395 1.00 0.00 O ATOM 92 CB VAL N 5 9.794 2.939 1.125 1.00 0.00 C ATOM 93 CG1 VAL N 5 11.009 3.809 1.463 1.00 0.00 C ATOM 94 CG2 VAL N 5 8.748 3.790 0.398 1.00 0.00 C ATOM 0 H VAL N 5 8.457 0.865 0.899 1.00 0.00 H new ATOM 0 HA VAL N 5 10.381 2.160 -0.787 1.00 0.00 H new ATOM 0 HB VAL N 5 9.368 2.540 2.046 1.00 0.00 H new ATOM 0 HG11 VAL N 5 10.699 4.633 2.105 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.755 3.206 1.981 1.00 0.00 H new ATOM 0 HG13 VAL N 5 11.438 4.207 0.544 1.00 0.00 H new ATOM 0 HG21 VAL N 5 8.442 4.617 1.039 1.00 0.00 H new ATOM 0 HG22 VAL N 5 9.177 4.185 -0.523 1.00 0.00 H new ATOM 0 HG23 VAL N 5 7.880 3.175 0.160 1.00 0.00 H new ATOM 104 N GLN N 6 11.384 0.127 1.553 1.00 0.00 N ATOM 105 CA GLN N 6 12.544 -0.556 2.111 1.00 0.00 C ATOM 106 C GLN N 6 13.432 -1.087 0.991 1.00 0.00 C ATOM 107 O GLN N 6 14.654 -0.942 1.031 1.00 0.00 O ATOM 108 CB GLN N 6 12.082 -1.720 2.996 1.00 0.00 C ATOM 109 CG GLN N 6 13.156 -2.037 4.045 1.00 0.00 C ATOM 110 CD GLN N 6 12.996 -1.121 5.255 1.00 0.00 C ATOM 111 OE1 GLN N 6 13.373 0.125 5.174 1.00 0.00 O flip ATOM 112 NE2 GLN N 6 12.515 -1.554 6.303 1.00 0.00 N flip ATOM 0 H GLN N 6 10.485 -0.258 1.843 1.00 0.00 H new ATOM 0 HA GLN N 6 13.115 0.153 2.711 1.00 0.00 H new ATOM 0 HB2 GLN N 6 11.144 -1.463 3.489 1.00 0.00 H new ATOM 0 HB3 GLN N 6 11.889 -2.600 2.383 1.00 0.00 H new ATOM 0 HG2 GLN N 6 13.076 -3.079 4.355 1.00 0.00 H new ATOM 0 HG3 GLN N 6 14.148 -1.909 3.611 1.00 0.00 H new ATOM 0 HE21 GLN N 6 12.221 -2.529 6.365 1.00 0.00 H new ATOM 0 HE22 GLN N 6 12.411 -0.938 7.109 1.00 0.00 H new ATOM 121 N ARG N 7 12.807 -1.703 -0.005 1.00 0.00 N ATOM 122 CA ARG N 7 13.550 -2.254 -1.133 1.00 0.00 C ATOM 123 C ARG N 7 14.323 -1.156 -1.856 1.00 0.00 C ATOM 124 O ARG N 7 15.492 -1.331 -2.202 1.00 0.00 O ATOM 125 CB ARG N 7 12.587 -2.938 -2.112 1.00 0.00 C ATOM 126 CG ARG N 7 12.298 -4.372 -1.648 1.00 0.00 C ATOM 127 CD ARG N 7 13.565 -5.233 -1.775 1.00 0.00 C ATOM 128 NE ARG N 7 13.253 -6.529 -2.380 1.00 0.00 N ATOM 129 CZ ARG N 7 12.181 -7.236 -2.025 1.00 0.00 C ATOM 130 NH1 ARG N 7 11.405 -6.821 -1.063 1.00 0.00 N ATOM 131 NH2 ARG N 7 11.919 -8.362 -2.630 1.00 0.00 N ATOM 0 H ARG N 7 11.797 -1.833 -0.056 1.00 0.00 H new ATOM 0 HA ARG N 7 14.260 -2.988 -0.751 1.00 0.00 H new ATOM 0 HB2 ARG N 7 11.657 -2.373 -2.175 1.00 0.00 H new ATOM 0 HB3 ARG N 7 13.020 -2.951 -3.112 1.00 0.00 H new ATOM 0 HG2 ARG N 7 11.955 -4.366 -0.613 1.00 0.00 H new ATOM 0 HG3 ARG N 7 11.495 -4.802 -2.247 1.00 0.00 H new ATOM 0 HD2 ARG N 7 14.305 -4.712 -2.382 1.00 0.00 H new ATOM 0 HD3 ARG N 7 14.009 -5.383 -0.791 1.00 0.00 H new ATOM 0 HE ARG N 7 13.876 -6.903 -3.096 1.00 0.00 H new ATOM 0 HH11 ARG N 7 11.617 -5.950 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG N 7 10.586 -7.368 -0.797 1.00 0.00 H new ATOM 0 HH21 ARG N 7 12.534 -8.698 -3.371 1.00 0.00 H new ATOM 0 HH22 ARG N 7 11.099 -8.907 -2.361 1.00 0.00 H new ATOM 145 N ILE N 8 13.664 -0.027 -2.084 1.00 0.00 N ATOM 146 CA ILE N 8 14.303 1.091 -2.771 1.00 0.00 C ATOM 147 C ILE N 8 15.492 1.604 -1.970 1.00 0.00 C ATOM 148 O ILE N 8 16.591 1.739 -2.496 1.00 0.00 O ATOM 149 CB ILE N 8 13.294 2.225 -2.973 1.00 0.00 C ATOM 150 CG1 ILE N 8 11.985 1.656 -3.531 1.00 0.00 C ATOM 151 CG2 ILE N 8 13.863 3.252 -3.953 1.00 0.00 C ATOM 152 CD1 ILE N 8 12.274 0.791 -4.760 1.00 0.00 C ATOM 0 H ILE N 8 12.697 0.139 -1.807 1.00 0.00 H new ATOM 0 HA ILE N 8 14.657 0.742 -3.741 1.00 0.00 H new ATOM 0 HB ILE N 8 13.100 2.708 -2.015 1.00 0.00 H new ATOM 0 HG12 ILE N 8 11.482 1.062 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE N 8 11.310 2.469 -3.798 1.00 0.00 H new ATOM 0 HG21 ILE N 8 13.143 4.058 -4.095 1.00 0.00 H new ATOM 0 HG22 ILE N 8 14.791 3.661 -3.553 1.00 0.00 H new ATOM 0 HG23 ILE N 8 14.061 2.770 -4.910 1.00 0.00 H new ATOM 0 HD11 ILE N 8 11.339 0.390 -5.151 1.00 0.00 H new ATOM 0 HD12 ILE N 8 12.757 1.397 -5.526 1.00 0.00 H new ATOM 0 HD13 ILE N 8 12.932 -0.031 -4.480 1.00 0.00 H new ATOM 164 N LYS N 9 15.271 1.880 -0.694 1.00 0.00 N ATOM 165 CA LYS N 9 16.348 2.372 0.156 1.00 0.00 C ATOM 166 C LYS N 9 17.495 1.368 0.176 1.00 0.00 C ATOM 167 O LYS N 9 18.662 1.742 0.292 1.00 0.00 O ATOM 168 CB LYS N 9 15.816 2.634 1.577 1.00 0.00 C ATOM 169 CG LYS N 9 16.274 1.534 2.545 1.00 0.00 C ATOM 170 CD LYS N 9 15.547 1.688 3.887 1.00 0.00 C ATOM 171 CE LYS N 9 16.212 2.791 4.716 1.00 0.00 C ATOM 172 NZ LYS N 9 17.659 2.480 4.891 1.00 0.00 N ATOM 0 H LYS N 9 14.370 1.774 -0.228 1.00 0.00 H new ATOM 0 HA LYS N 9 16.726 3.312 -0.246 1.00 0.00 H new ATOM 0 HB2 LYS N 9 16.169 3.603 1.929 1.00 0.00 H new ATOM 0 HB3 LYS N 9 14.727 2.678 1.560 1.00 0.00 H new ATOM 0 HG2 LYS N 9 16.067 0.552 2.119 1.00 0.00 H new ATOM 0 HG3 LYS N 9 17.352 1.595 2.696 1.00 0.00 H new ATOM 0 HD2 LYS N 9 14.498 1.931 3.717 1.00 0.00 H new ATOM 0 HD3 LYS N 9 15.571 0.745 4.434 1.00 0.00 H new ATOM 0 HE2 LYS N 9 16.094 3.754 4.220 1.00 0.00 H new ATOM 0 HE3 LYS N 9 15.727 2.872 5.689 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 17.959 2.751 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 17.814 1.461 4.755 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 18.215 3.011 4.191 1.00 0.00 H new ATOM 186 N ASP N 10 17.149 0.094 0.049 1.00 0.00 N ATOM 187 CA ASP N 10 18.151 -0.963 0.040 1.00 0.00 C ATOM 188 C ASP N 10 18.912 -0.949 -1.280 1.00 0.00 C ATOM 189 O ASP N 10 20.056 -1.396 -1.358 1.00 0.00 O ATOM 190 CB ASP N 10 17.485 -2.326 0.241 1.00 0.00 C ATOM 191 CG ASP N 10 18.528 -3.361 0.649 1.00 0.00 C ATOM 192 OD1 ASP N 10 19.651 -3.258 0.182 1.00 0.00 O ATOM 193 OD2 ASP N 10 18.190 -4.242 1.423 1.00 0.00 O ATOM 0 H ASP N 10 16.187 -0.231 -0.049 1.00 0.00 H new ATOM 0 HA ASP N 10 18.851 -0.788 0.857 1.00 0.00 H new ATOM 0 HB2 ASP N 10 16.713 -2.253 1.008 1.00 0.00 H new ATOM 0 HB3 ASP N 10 16.992 -2.638 -0.679 1.00 0.00 H new ATOM 198 N PHE N 11 18.265 -0.438 -2.318 1.00 0.00 N ATOM 199 CA PHE N 11 18.889 -0.370 -3.629 1.00 0.00 C ATOM 200 C PHE N 11 19.997 0.689 -3.631 1.00 0.00 C ATOM 201 O PHE N 11 21.130 0.402 -4.016 1.00 0.00 O ATOM 202 CB PHE N 11 17.820 -0.064 -4.688 1.00 0.00 C ATOM 203 CG PHE N 11 18.437 0.561 -5.918 1.00 0.00 C ATOM 204 CD1 PHE N 11 19.675 0.113 -6.394 1.00 0.00 C ATOM 205 CD2 PHE N 11 17.760 1.588 -6.585 1.00 0.00 C ATOM 206 CE1 PHE N 11 20.234 0.694 -7.537 1.00 0.00 C ATOM 207 CE2 PHE N 11 18.319 2.170 -7.727 1.00 0.00 C ATOM 208 CZ PHE N 11 19.557 1.723 -8.204 1.00 0.00 C ATOM 0 H PHE N 11 17.316 -0.067 -2.278 1.00 0.00 H new ATOM 0 HA PHE N 11 19.347 -1.330 -3.869 1.00 0.00 H new ATOM 0 HB2 PHE N 11 17.303 -0.983 -4.964 1.00 0.00 H new ATOM 0 HB3 PHE N 11 17.072 0.610 -4.270 1.00 0.00 H new ATOM 0 HD1 PHE N 11 20.198 -0.680 -5.880 1.00 0.00 H new ATOM 0 HD2 PHE N 11 16.804 1.932 -6.217 1.00 0.00 H new ATOM 0 HE1 PHE N 11 21.189 0.349 -7.906 1.00 0.00 H new ATOM 0 HE2 PHE N 11 17.796 2.963 -8.240 1.00 0.00 H new ATOM 0 HZ PHE N 11 19.990 2.171 -9.086 1.00 0.00 H new ATOM 218 N LEU N 12 19.674 1.909 -3.198 1.00 0.00 N ATOM 219 CA LEU N 12 20.662 2.974 -3.161 1.00 0.00 C ATOM 220 C LEU N 12 21.637 2.792 -2.000 1.00 0.00 C ATOM 221 O LEU N 12 22.824 3.089 -2.129 1.00 0.00 O ATOM 222 CB LEU N 12 19.964 4.323 -3.008 1.00 0.00 C ATOM 223 CG LEU N 12 18.928 4.540 -4.118 1.00 0.00 C ATOM 224 CD1 LEU N 12 19.519 4.177 -5.483 1.00 0.00 C ATOM 225 CD2 LEU N 12 17.680 3.695 -3.856 1.00 0.00 C ATOM 0 H LEU N 12 18.745 2.177 -2.873 1.00 0.00 H new ATOM 0 HA LEU N 12 21.220 2.939 -4.096 1.00 0.00 H new ATOM 0 HB2 LEU N 12 19.475 4.374 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU N 12 20.703 5.123 -3.035 1.00 0.00 H new ATOM 0 HG LEU N 12 18.650 5.594 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU N 12 18.770 4.337 -6.258 1.00 0.00 H new ATOM 0 HD12 LEU N 12 20.387 4.805 -5.682 1.00 0.00 H new ATOM 0 HD13 LEU N 12 19.821 3.130 -5.482 1.00 0.00 H new ATOM 0 HD21 LEU N 12 16.955 3.860 -4.653 1.00 0.00 H new ATOM 0 HD22 LEU N 12 17.954 2.640 -3.828 1.00 0.00 H new ATOM 0 HD23 LEU N 12 17.241 3.981 -2.900 1.00 0.00 H new ATOM 237 N ARG N 13 21.132 2.313 -0.868 1.00 0.00 N ATOM 238 CA ARG N 13 21.975 2.109 0.308 1.00 0.00 C ATOM 239 C ARG N 13 21.814 0.689 0.816 1.00 0.00 C ATOM 240 O ARG N 13 22.412 0.309 1.823 1.00 0.00 O ATOM 241 CB ARG N 13 21.587 3.097 1.410 1.00 0.00 C ATOM 242 CG ARG N 13 21.862 4.525 0.935 1.00 0.00 C ATOM 243 CD ARG N 13 21.800 5.481 2.127 1.00 0.00 C ATOM 244 NE ARG N 13 22.778 5.095 3.137 1.00 0.00 N ATOM 245 CZ ARG N 13 23.135 5.935 4.103 1.00 0.00 C ATOM 246 NH1 ARG N 13 22.610 7.129 4.157 1.00 0.00 N ATOM 247 NH2 ARG N 13 24.012 5.567 4.998 1.00 0.00 N ATOM 0 H ARG N 13 20.152 2.060 -0.739 1.00 0.00 H new ATOM 0 HA ARG N 13 23.015 2.277 0.030 1.00 0.00 H new ATOM 0 HB2 ARG N 13 20.532 2.983 1.661 1.00 0.00 H new ATOM 0 HB3 ARG N 13 22.155 2.888 2.317 1.00 0.00 H new ATOM 0 HG2 ARG N 13 22.843 4.580 0.462 1.00 0.00 H new ATOM 0 HG3 ARG N 13 21.129 4.817 0.183 1.00 0.00 H new ATOM 0 HD2 ARG N 13 21.994 6.501 1.794 1.00 0.00 H new ATOM 0 HD3 ARG N 13 20.799 5.471 2.558 1.00 0.00 H new ATOM 0 HE ARG N 13 23.195 4.165 3.102 1.00 0.00 H new ATOM 0 HH11 ARG N 13 21.926 7.417 3.458 1.00 0.00 H new ATOM 0 HH12 ARG N 13 22.884 7.774 4.898 1.00 0.00 H new ATOM 0 HH21 ARG N 13 24.423 4.635 4.956 1.00 0.00 H new ATOM 0 HH22 ARG N 13 24.286 6.212 5.739 1.00 0.00 H new