USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : N 6 GLN : amide:sc= -3.94! C(o=-3.9!,f=-3!) USER MOD Single : N 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 5.510 2.400 1.093 1.00 0.00 N ATOM 24 CA LYS N 2 6.658 2.593 1.971 1.00 0.00 C ATOM 25 C LYS N 2 7.419 1.284 2.156 1.00 0.00 C ATOM 26 O LYS N 2 8.645 1.279 2.271 1.00 0.00 O ATOM 27 CB LYS N 2 6.193 3.112 3.333 1.00 0.00 C ATOM 28 CG LYS N 2 7.409 3.521 4.166 1.00 0.00 C ATOM 29 CD LYS N 2 6.943 4.079 5.512 1.00 0.00 C ATOM 30 CE LYS N 2 8.155 4.309 6.417 1.00 0.00 C ATOM 31 NZ LYS N 2 7.697 4.811 7.743 1.00 0.00 N ATOM 0 HA LYS N 2 7.323 3.324 1.511 1.00 0.00 H new ATOM 0 HB2 LYS N 2 5.526 3.964 3.201 1.00 0.00 H new ATOM 0 HB3 LYS N 2 5.625 2.341 3.853 1.00 0.00 H new ATOM 0 HG2 LYS N 2 8.061 2.662 4.323 1.00 0.00 H new ATOM 0 HG3 LYS N 2 7.993 4.271 3.632 1.00 0.00 H new ATOM 0 HD2 LYS N 2 6.405 5.015 5.363 1.00 0.00 H new ATOM 0 HD3 LYS N 2 6.249 3.384 5.985 1.00 0.00 H new ATOM 0 HE2 LYS N 2 8.712 3.380 6.540 1.00 0.00 H new ATOM 0 HE3 LYS N 2 8.833 5.028 5.958 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 8.521 4.967 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 7.184 5.707 7.617 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 7.066 4.110 8.181 1.00 0.00 H new ATOM 45 N ARG N 3 6.685 0.177 2.182 1.00 0.00 N ATOM 46 CA ARG N 3 7.303 -1.133 2.352 1.00 0.00 C ATOM 47 C ARG N 3 8.260 -1.423 1.201 1.00 0.00 C ATOM 48 O ARG N 3 9.400 -1.834 1.416 1.00 0.00 O ATOM 49 CB ARG N 3 6.225 -2.220 2.409 1.00 0.00 C ATOM 50 CG ARG N 3 5.361 -2.038 3.670 1.00 0.00 C ATOM 51 CD ARG N 3 5.336 -3.340 4.476 1.00 0.00 C ATOM 52 NE ARG N 3 4.700 -4.400 3.704 1.00 0.00 N ATOM 53 CZ ARG N 3 4.842 -5.677 4.043 1.00 0.00 C ATOM 54 NH1 ARG N 3 5.565 -6.000 5.081 1.00 0.00 N ATOM 55 NH2 ARG N 3 4.261 -6.609 3.338 1.00 0.00 N ATOM 0 H ARG N 3 5.669 0.160 2.088 1.00 0.00 H new ATOM 0 HA ARG N 3 7.863 -1.131 3.287 1.00 0.00 H new ATOM 0 HB2 ARG N 3 5.599 -2.170 1.518 1.00 0.00 H new ATOM 0 HB3 ARG N 3 6.691 -3.206 2.416 1.00 0.00 H new ATOM 0 HG2 ARG N 3 5.760 -1.229 4.282 1.00 0.00 H new ATOM 0 HG3 ARG N 3 4.347 -1.754 3.389 1.00 0.00 H new ATOM 0 HD2 ARG N 3 6.353 -3.632 4.739 1.00 0.00 H new ATOM 0 HD3 ARG N 3 4.796 -3.187 5.410 1.00 0.00 H new ATOM 0 HE ARG N 3 4.136 -4.157 2.889 1.00 0.00 H new ATOM 0 HH11 ARG N 3 6.021 -5.272 5.632 1.00 0.00 H new ATOM 0 HH12 ARG N 3 5.674 -6.980 5.341 1.00 0.00 H new ATOM 0 HH21 ARG N 3 3.697 -6.357 2.526 1.00 0.00 H new ATOM 0 HH22 ARG N 3 4.371 -7.589 3.599 1.00 0.00 H new ATOM 69 N ILE N 4 7.789 -1.201 -0.022 1.00 0.00 N ATOM 70 CA ILE N 4 8.614 -1.437 -1.201 1.00 0.00 C ATOM 71 C ILE N 4 9.763 -0.439 -1.248 1.00 0.00 C ATOM 72 O ILE N 4 10.847 -0.750 -1.734 1.00 0.00 O ATOM 73 CB ILE N 4 7.763 -1.309 -2.467 1.00 0.00 C ATOM 74 CG1 ILE N 4 6.706 -2.417 -2.483 1.00 0.00 C ATOM 75 CG2 ILE N 4 8.654 -1.439 -3.704 1.00 0.00 C ATOM 76 CD1 ILE N 4 5.640 -2.091 -3.529 1.00 0.00 C ATOM 0 H ILE N 4 6.848 -0.861 -0.222 1.00 0.00 H new ATOM 0 HA ILE N 4 9.025 -2.445 -1.146 1.00 0.00 H new ATOM 0 HB ILE N 4 7.274 -0.335 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE N 4 7.172 -3.376 -2.710 1.00 0.00 H new ATOM 0 HG13 ILE N 4 6.248 -2.511 -1.499 1.00 0.00 H new ATOM 0 HG21 ILE N 4 8.044 -1.347 -4.603 1.00 0.00 H new ATOM 0 HG22 ILE N 4 9.407 -0.651 -3.694 1.00 0.00 H new ATOM 0 HG23 ILE N 4 9.146 -2.411 -3.697 1.00 0.00 H new ATOM 0 HD11 ILE N 4 4.888 -2.880 -3.540 1.00 0.00 H new ATOM 0 HD12 ILE N 4 5.166 -1.141 -3.282 1.00 0.00 H new ATOM 0 HD13 ILE N 4 6.105 -2.019 -4.512 1.00 0.00 H new ATOM 88 N VAL N 5 9.518 0.758 -0.731 1.00 0.00 N ATOM 89 CA VAL N 5 10.544 1.791 -0.709 1.00 0.00 C ATOM 90 C VAL N 5 11.592 1.463 0.348 1.00 0.00 C ATOM 91 O VAL N 5 12.752 1.859 0.237 1.00 0.00 O ATOM 92 CB VAL N 5 9.910 3.149 -0.399 1.00 0.00 C ATOM 93 CG1 VAL N 5 10.995 4.226 -0.367 1.00 0.00 C ATOM 94 CG2 VAL N 5 8.876 3.494 -1.478 1.00 0.00 C ATOM 0 H VAL N 5 8.625 1.036 -0.324 1.00 0.00 H new ATOM 0 HA VAL N 5 11.023 1.832 -1.687 1.00 0.00 H new ATOM 0 HB VAL N 5 9.417 3.103 0.572 1.00 0.00 H new ATOM 0 HG11 VAL N 5 10.542 5.192 -0.146 1.00 0.00 H new ATOM 0 HG12 VAL N 5 11.726 3.983 0.404 1.00 0.00 H new ATOM 0 HG13 VAL N 5 11.492 4.271 -1.336 1.00 0.00 H new ATOM 0 HG21 VAL N 5 8.426 4.461 -1.255 1.00 0.00 H new ATOM 0 HG22 VAL N 5 9.366 3.537 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.100 2.729 -1.496 1.00 0.00 H new ATOM 104 N GLN N 6 11.167 0.736 1.376 1.00 0.00 N ATOM 105 CA GLN N 6 12.065 0.354 2.459 1.00 0.00 C ATOM 106 C GLN N 6 13.145 -0.599 1.956 1.00 0.00 C ATOM 107 O GLN N 6 14.322 -0.442 2.280 1.00 0.00 O ATOM 108 CB GLN N 6 11.266 -0.320 3.580 1.00 0.00 C ATOM 109 CG GLN N 6 11.948 -0.068 4.927 1.00 0.00 C ATOM 110 CD GLN N 6 13.407 -0.506 4.864 1.00 0.00 C ATOM 111 OE1 GLN N 6 13.709 -1.688 5.029 1.00 0.00 O ATOM 112 NE2 GLN N 6 14.335 0.381 4.633 1.00 0.00 N ATOM 0 H GLN N 6 10.210 0.401 1.482 1.00 0.00 H new ATOM 0 HA GLN N 6 12.547 1.254 2.842 1.00 0.00 H new ATOM 0 HB2 GLN N 6 10.248 0.070 3.599 1.00 0.00 H new ATOM 0 HB3 GLN N 6 11.193 -1.391 3.394 1.00 0.00 H new ATOM 0 HG2 GLN N 6 11.888 0.990 5.182 1.00 0.00 H new ATOM 0 HG3 GLN N 6 11.429 -0.615 5.714 1.00 0.00 H new ATOM 0 HE21 GLN N 6 14.082 1.360 4.497 1.00 0.00 H new ATOM 0 HE22 GLN N 6 15.313 0.096 4.589 1.00 0.00 H new ATOM 121 N ARG N 7 12.739 -1.591 1.168 1.00 0.00 N ATOM 122 CA ARG N 7 13.692 -2.561 0.639 1.00 0.00 C ATOM 123 C ARG N 7 14.805 -1.853 -0.131 1.00 0.00 C ATOM 124 O ARG N 7 15.942 -2.325 -0.170 1.00 0.00 O ATOM 125 CB ARG N 7 12.973 -3.574 -0.265 1.00 0.00 C ATOM 126 CG ARG N 7 12.924 -3.061 -1.707 1.00 0.00 C ATOM 127 CD ARG N 7 11.817 -3.789 -2.472 1.00 0.00 C ATOM 128 NE ARG N 7 11.761 -5.189 -2.072 1.00 0.00 N ATOM 129 CZ ARG N 7 10.699 -5.940 -2.347 1.00 0.00 C ATOM 130 NH1 ARG N 7 9.685 -5.425 -2.985 1.00 0.00 N ATOM 131 NH2 ARG N 7 10.671 -7.191 -1.977 1.00 0.00 N ATOM 0 H ARG N 7 11.771 -1.743 0.885 1.00 0.00 H new ATOM 0 HA ARG N 7 14.141 -3.098 1.475 1.00 0.00 H new ATOM 0 HB2 ARG N 7 13.490 -4.533 -0.231 1.00 0.00 H new ATOM 0 HB3 ARG N 7 11.961 -3.744 0.102 1.00 0.00 H new ATOM 0 HG2 ARG N 7 12.740 -1.987 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG N 7 13.885 -3.224 -2.195 1.00 0.00 H new ATOM 0 HD2 ARG N 7 10.857 -3.310 -2.279 1.00 0.00 H new ATOM 0 HD3 ARG N 7 11.999 -3.717 -3.544 1.00 0.00 H new ATOM 0 HE ARG N 7 12.550 -5.600 -1.573 1.00 0.00 H new ATOM 0 HH11 ARG N 7 9.707 -4.447 -3.273 1.00 0.00 H new ATOM 0 HH12 ARG N 7 8.870 -6.001 -3.196 1.00 0.00 H new ATOM 0 HH21 ARG N 7 11.464 -7.593 -1.477 1.00 0.00 H new ATOM 0 HH22 ARG N 7 9.856 -7.767 -2.188 1.00 0.00 H new ATOM 145 N ILE N 8 14.473 -0.716 -0.737 1.00 0.00 N ATOM 146 CA ILE N 8 15.458 0.048 -1.495 1.00 0.00 C ATOM 147 C ILE N 8 16.534 0.592 -0.564 1.00 0.00 C ATOM 148 O ILE N 8 17.723 0.418 -0.808 1.00 0.00 O ATOM 149 CB ILE N 8 14.770 1.205 -2.225 1.00 0.00 C ATOM 150 CG1 ILE N 8 13.595 0.660 -3.042 1.00 0.00 C ATOM 151 CG2 ILE N 8 15.770 1.887 -3.162 1.00 0.00 C ATOM 152 CD1 ILE N 8 12.947 1.797 -3.835 1.00 0.00 C ATOM 0 H ILE N 8 13.539 -0.307 -0.718 1.00 0.00 H new ATOM 0 HA ILE N 8 15.926 -0.611 -2.227 1.00 0.00 H new ATOM 0 HB ILE N 8 14.405 1.930 -1.497 1.00 0.00 H new ATOM 0 HG12 ILE N 8 13.942 -0.118 -3.721 1.00 0.00 H new ATOM 0 HG13 ILE N 8 12.861 0.201 -2.380 1.00 0.00 H new ATOM 0 HG21 ILE N 8 15.279 2.710 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE N 8 16.608 2.272 -2.581 1.00 0.00 H new ATOM 0 HG23 ILE N 8 16.136 1.165 -3.892 1.00 0.00 H new ATOM 0 HD11 ILE N 8 12.111 1.406 -4.415 1.00 0.00 H new ATOM 0 HD12 ILE N 8 12.585 2.560 -3.146 1.00 0.00 H new ATOM 0 HD13 ILE N 8 13.683 2.236 -4.509 1.00 0.00 H new ATOM 164 N LYS N 9 16.112 1.240 0.511 1.00 0.00 N ATOM 165 CA LYS N 9 17.058 1.791 1.470 1.00 0.00 C ATOM 166 C LYS N 9 17.953 0.680 2.010 1.00 0.00 C ATOM 167 O LYS N 9 19.118 0.908 2.335 1.00 0.00 O ATOM 168 CB LYS N 9 16.298 2.464 2.620 1.00 0.00 C ATOM 169 CG LYS N 9 16.171 3.968 2.357 1.00 0.00 C ATOM 170 CD LYS N 9 15.325 4.201 1.103 1.00 0.00 C ATOM 171 CE LYS N 9 15.244 5.701 0.813 1.00 0.00 C ATOM 172 NZ LYS N 9 14.744 5.912 -0.575 1.00 0.00 N ATOM 0 H LYS N 9 15.131 1.397 0.740 1.00 0.00 H new ATOM 0 HA LYS N 9 17.681 2.536 0.974 1.00 0.00 H new ATOM 0 HB2 LYS N 9 15.308 2.020 2.721 1.00 0.00 H new ATOM 0 HB3 LYS N 9 16.821 2.294 3.561 1.00 0.00 H new ATOM 0 HG2 LYS N 9 15.711 4.460 3.214 1.00 0.00 H new ATOM 0 HG3 LYS N 9 17.159 4.410 2.228 1.00 0.00 H new ATOM 0 HD2 LYS N 9 15.764 3.679 0.253 1.00 0.00 H new ATOM 0 HD3 LYS N 9 14.324 3.793 1.246 1.00 0.00 H new ATOM 0 HE2 LYS N 9 14.579 6.185 1.528 1.00 0.00 H new ATOM 0 HE3 LYS N 9 16.226 6.159 0.931 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 14.689 6.932 -0.773 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 15.395 5.463 -1.250 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 13.799 5.489 -0.672 1.00 0.00 H new ATOM 186 N ASP N 10 17.399 -0.523 2.090 1.00 0.00 N ATOM 187 CA ASP N 10 18.150 -1.672 2.577 1.00 0.00 C ATOM 188 C ASP N 10 19.165 -2.113 1.531 1.00 0.00 C ATOM 189 O ASP N 10 20.188 -2.717 1.852 1.00 0.00 O ATOM 190 CB ASP N 10 17.200 -2.828 2.897 1.00 0.00 C ATOM 191 CG ASP N 10 17.940 -3.910 3.675 1.00 0.00 C ATOM 192 OD1 ASP N 10 19.159 -3.870 3.694 1.00 0.00 O ATOM 193 OD2 ASP N 10 17.276 -4.763 4.241 1.00 0.00 O ATOM 0 H ASP N 10 16.436 -0.728 1.825 1.00 0.00 H new ATOM 0 HA ASP N 10 18.677 -1.385 3.487 1.00 0.00 H new ATOM 0 HB2 ASP N 10 16.354 -2.464 3.480 1.00 0.00 H new ATOM 0 HB3 ASP N 10 16.796 -3.244 1.974 1.00 0.00 H new ATOM 198 N PHE N 11 18.870 -1.812 0.274 1.00 0.00 N ATOM 199 CA PHE N 11 19.761 -2.179 -0.814 1.00 0.00 C ATOM 200 C PHE N 11 21.035 -1.330 -0.762 1.00 0.00 C ATOM 201 O PHE N 11 22.143 -1.867 -0.781 1.00 0.00 O ATOM 202 CB PHE N 11 19.026 -2.009 -2.153 1.00 0.00 C ATOM 203 CG PHE N 11 20.002 -1.804 -3.288 1.00 0.00 C ATOM 204 CD1 PHE N 11 21.200 -2.527 -3.330 1.00 0.00 C ATOM 205 CD2 PHE N 11 19.699 -0.891 -4.304 1.00 0.00 C ATOM 206 CE1 PHE N 11 22.094 -2.333 -4.388 1.00 0.00 C ATOM 207 CE2 PHE N 11 20.591 -0.697 -5.361 1.00 0.00 C ATOM 208 CZ PHE N 11 21.791 -1.418 -5.405 1.00 0.00 C ATOM 0 H PHE N 11 18.026 -1.318 -0.015 1.00 0.00 H new ATOM 0 HA PHE N 11 20.057 -3.223 -0.713 1.00 0.00 H new ATOM 0 HB2 PHE N 11 18.415 -2.890 -2.350 1.00 0.00 H new ATOM 0 HB3 PHE N 11 18.348 -1.157 -2.094 1.00 0.00 H new ATOM 0 HD1 PHE N 11 21.433 -3.233 -2.547 1.00 0.00 H new ATOM 0 HD2 PHE N 11 18.774 -0.335 -4.271 1.00 0.00 H new ATOM 0 HE1 PHE N 11 23.019 -2.889 -4.421 1.00 0.00 H new ATOM 0 HE2 PHE N 11 20.356 0.009 -6.144 1.00 0.00 H new ATOM 0 HZ PHE N 11 22.482 -1.269 -6.222 1.00 0.00 H new ATOM 218 N LEU N 12 20.881 -0.007 -0.694 1.00 0.00 N ATOM 219 CA LEU N 12 22.032 0.878 -0.638 1.00 0.00 C ATOM 220 C LEU N 12 22.686 0.858 0.741 1.00 0.00 C ATOM 221 O LEU N 12 23.910 0.927 0.854 1.00 0.00 O ATOM 222 CB LEU N 12 21.599 2.307 -0.955 1.00 0.00 C ATOM 223 CG LEU N 12 20.903 2.386 -2.320 1.00 0.00 C ATOM 224 CD1 LEU N 12 21.708 1.626 -3.378 1.00 0.00 C ATOM 225 CD2 LEU N 12 19.491 1.805 -2.233 1.00 0.00 C ATOM 0 H LEU N 12 19.978 0.466 -0.677 1.00 0.00 H new ATOM 0 HA LEU N 12 22.756 0.527 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU N 12 20.924 2.666 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU N 12 22.469 2.963 -0.949 1.00 0.00 H new ATOM 0 HG LEU N 12 20.840 3.435 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU N 12 21.199 1.693 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU N 12 22.703 2.064 -3.462 1.00 0.00 H new ATOM 0 HD13 LEU N 12 21.796 0.580 -3.086 1.00 0.00 H new ATOM 0 HD21 LEU N 12 19.011 1.868 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.545 0.762 -1.922 1.00 0.00 H new ATOM 0 HD23 LEU N 12 18.909 2.370 -1.505 1.00 0.00 H new ATOM 237 N ARG N 13 21.870 0.769 1.787 1.00 0.00 N ATOM 238 CA ARG N 13 22.389 0.749 3.152 1.00 0.00 C ATOM 239 C ARG N 13 21.971 -0.538 3.838 1.00 0.00 C ATOM 240 O ARG N 13 22.509 -0.896 4.885 1.00 0.00 O ATOM 241 CB ARG N 13 21.849 1.947 3.937 1.00 0.00 C ATOM 242 CG ARG N 13 22.571 3.221 3.493 1.00 0.00 C ATOM 243 CD ARG N 13 22.134 4.390 4.378 1.00 0.00 C ATOM 244 NE ARG N 13 22.616 5.651 3.827 1.00 0.00 N ATOM 245 CZ ARG N 13 22.110 6.813 4.227 1.00 0.00 C ATOM 246 NH1 ARG N 13 21.165 6.838 5.126 1.00 0.00 N ATOM 247 NH2 ARG N 13 22.560 7.929 3.721 1.00 0.00 N ATOM 0 H ARG N 13 20.854 0.710 1.718 1.00 0.00 H new ATOM 0 HA ARG N 13 23.477 0.806 3.118 1.00 0.00 H new ATOM 0 HB2 ARG N 13 20.776 2.049 3.772 1.00 0.00 H new ATOM 0 HB3 ARG N 13 21.993 1.789 5.006 1.00 0.00 H new ATOM 0 HG2 ARG N 13 23.650 3.083 3.561 1.00 0.00 H new ATOM 0 HG3 ARG N 13 22.343 3.436 2.449 1.00 0.00 H new ATOM 0 HD2 ARG N 13 21.047 4.411 4.454 1.00 0.00 H new ATOM 0 HD3 ARG N 13 22.522 4.255 5.388 1.00 0.00 H new ATOM 0 HE ARG N 13 23.354 5.641 3.123 1.00 0.00 H new ATOM 0 HH11 ARG N 13 20.815 5.966 5.522 1.00 0.00 H new ATOM 0 HH12 ARG N 13 20.777 7.730 5.433 1.00 0.00 H new ATOM 0 HH21 ARG N 13 23.300 7.909 3.019 1.00 0.00 H new ATOM 0 HH22 ARG N 13 22.172 8.821 4.028 1.00 0.00 H new