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+ 144:sc= -1.34 (180deg=-3.65!) USER MOD Single : N 6 GLN : amide:sc= -3.07! C(o=-3.1!,f=-5.8!) USER MOD Single : N 9 LYS NZ :NH3+ -126:sc= -0.295 (180deg=-1.96) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 6.821 3.599 -2.285 1.00 0.00 N ATOM 24 CA LYS N 2 7.842 4.038 -1.339 1.00 0.00 C ATOM 25 C LYS N 2 8.040 2.993 -0.240 1.00 0.00 C ATOM 26 O LYS N 2 9.126 2.877 0.328 1.00 0.00 O ATOM 27 CB LYS N 2 7.436 5.380 -0.709 1.00 0.00 C ATOM 28 CG LYS N 2 8.027 6.541 -1.521 1.00 0.00 C ATOM 29 CD LYS N 2 7.743 7.874 -0.812 1.00 0.00 C ATOM 30 CE LYS N 2 6.346 8.384 -1.186 1.00 0.00 C ATOM 31 NZ LYS N 2 5.313 7.570 -0.487 1.00 0.00 N ATOM 0 HA LYS N 2 8.780 4.163 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS N 2 6.350 5.463 -0.678 1.00 0.00 H new ATOM 0 HB3 LYS N 2 7.789 5.429 0.321 1.00 0.00 H new ATOM 0 HG2 LYS N 2 9.102 6.404 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS N 2 7.596 6.553 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS N 2 7.813 7.742 0.268 1.00 0.00 H new ATOM 0 HD3 LYS N 2 8.495 8.611 -1.093 1.00 0.00 H new ATOM 0 HE2 LYS N 2 6.245 9.433 -0.909 1.00 0.00 H new ATOM 0 HE3 LYS N 2 6.203 8.323 -2.265 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 4.515 8.180 -0.216 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 4.975 6.819 -1.122 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 5.727 7.142 0.366 1.00 0.00 H new ATOM 45 N ARG N 3 6.985 2.242 0.061 1.00 0.00 N ATOM 46 CA ARG N 3 7.062 1.221 1.102 1.00 0.00 C ATOM 47 C ARG N 3 8.022 0.105 0.705 1.00 0.00 C ATOM 48 O ARG N 3 8.891 -0.281 1.488 1.00 0.00 O ATOM 49 CB ARG N 3 5.674 0.631 1.361 1.00 0.00 C ATOM 50 CG ARG N 3 4.751 1.716 1.919 1.00 0.00 C ATOM 51 CD ARG N 3 3.321 1.178 2.000 1.00 0.00 C ATOM 52 NE ARG N 3 2.435 2.181 2.580 1.00 0.00 N ATOM 53 CZ ARG N 3 1.115 2.080 2.466 1.00 0.00 C ATOM 54 NH1 ARG N 3 0.590 1.070 1.827 1.00 0.00 N ATOM 55 NH2 ARG N 3 0.343 2.990 2.994 1.00 0.00 N ATOM 0 H ARG N 3 6.076 2.319 -0.395 1.00 0.00 H new ATOM 0 HA ARG N 3 7.435 1.694 2.011 1.00 0.00 H new ATOM 0 HB2 ARG N 3 5.261 0.228 0.436 1.00 0.00 H new ATOM 0 HB3 ARG N 3 5.746 -0.197 2.066 1.00 0.00 H new ATOM 0 HG2 ARG N 3 5.091 2.025 2.907 1.00 0.00 H new ATOM 0 HG3 ARG N 3 4.783 2.599 1.281 1.00 0.00 H new ATOM 0 HD2 ARG N 3 2.971 0.906 1.004 1.00 0.00 H new ATOM 0 HD3 ARG N 3 3.300 0.271 2.604 1.00 0.00 H new ATOM 0 HE ARG N 3 2.836 2.974 3.082 1.00 0.00 H new ATOM 0 HH11 ARG N 3 1.193 0.358 1.415 1.00 0.00 H new ATOM 0 HH12 ARG N 3 -0.423 0.993 1.740 1.00 0.00 H new ATOM 0 HH21 ARG N 3 0.753 3.779 3.494 1.00 0.00 H new ATOM 0 HH22 ARG N 3 -0.670 2.912 2.906 1.00 0.00 H new ATOM 69 N ILE N 4 7.871 -0.409 -0.511 1.00 0.00 N ATOM 70 CA ILE N 4 8.747 -1.476 -0.980 1.00 0.00 C ATOM 71 C ILE N 4 10.161 -0.946 -1.146 1.00 0.00 C ATOM 72 O ILE N 4 11.134 -1.606 -0.784 1.00 0.00 O ATOM 73 CB ILE N 4 8.237 -2.034 -2.309 1.00 0.00 C ATOM 74 CG1 ILE N 4 7.979 -0.889 -3.289 1.00 0.00 C ATOM 75 CG2 ILE N 4 6.933 -2.783 -2.066 1.00 0.00 C ATOM 76 CD1 ILE N 4 7.512 -1.459 -4.630 1.00 0.00 C ATOM 0 H ILE N 4 7.162 -0.110 -1.180 1.00 0.00 H new ATOM 0 HA ILE N 4 8.751 -2.279 -0.243 1.00 0.00 H new ATOM 0 HB ILE N 4 8.985 -2.707 -2.729 1.00 0.00 H new ATOM 0 HG12 ILE N 4 7.224 -0.215 -2.886 1.00 0.00 H new ATOM 0 HG13 ILE N 4 8.888 -0.303 -3.428 1.00 0.00 H new ATOM 0 HG21 ILE N 4 6.563 -3.184 -3.009 1.00 0.00 H new ATOM 0 HG22 ILE N 4 7.108 -3.601 -1.368 1.00 0.00 H new ATOM 0 HG23 ILE N 4 6.194 -2.100 -1.647 1.00 0.00 H new ATOM 0 HD11 ILE N 4 7.328 -0.642 -5.328 1.00 0.00 H new ATOM 0 HD12 ILE N 4 8.282 -2.116 -5.034 1.00 0.00 H new ATOM 0 HD13 ILE N 4 6.592 -2.026 -4.484 1.00 0.00 H new ATOM 88 N VAL N 5 10.258 0.259 -1.687 1.00 0.00 N ATOM 89 CA VAL N 5 11.555 0.894 -1.894 1.00 0.00 C ATOM 90 C VAL N 5 12.288 1.037 -0.564 1.00 0.00 C ATOM 91 O VAL N 5 13.518 1.014 -0.517 1.00 0.00 O ATOM 92 CB VAL N 5 11.368 2.278 -2.527 1.00 0.00 C ATOM 93 CG1 VAL N 5 12.720 2.992 -2.602 1.00 0.00 C ATOM 94 CG2 VAL N 5 10.784 2.131 -3.943 1.00 0.00 C ATOM 0 H VAL N 5 9.459 0.816 -1.990 1.00 0.00 H new ATOM 0 HA VAL N 5 12.146 0.269 -2.564 1.00 0.00 H new ATOM 0 HB VAL N 5 10.680 2.862 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL N 5 12.587 3.976 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL N 5 13.128 3.104 -1.598 1.00 0.00 H new ATOM 0 HG13 VAL N 5 13.408 2.405 -3.210 1.00 0.00 H new ATOM 0 HG21 VAL N 5 10.654 3.118 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL N 5 11.465 1.543 -4.558 1.00 0.00 H new ATOM 0 HG23 VAL N 5 9.819 1.627 -3.888 1.00 0.00 H new ATOM 104 N GLN N 6 11.524 1.183 0.515 1.00 0.00 N ATOM 105 CA GLN N 6 12.111 1.327 1.842 1.00 0.00 C ATOM 106 C GLN N 6 12.848 0.053 2.240 1.00 0.00 C ATOM 107 O GLN N 6 13.967 0.103 2.751 1.00 0.00 O ATOM 108 CB GLN N 6 11.009 1.621 2.864 1.00 0.00 C ATOM 109 CG GLN N 6 11.602 2.363 4.065 1.00 0.00 C ATOM 110 CD GLN N 6 12.666 1.500 4.736 1.00 0.00 C ATOM 111 OE1 GLN N 6 12.473 0.297 4.908 1.00 0.00 O ATOM 112 NE2 GLN N 6 13.784 2.047 5.129 1.00 0.00 N ATOM 0 H GLN N 6 10.504 1.205 0.497 1.00 0.00 H new ATOM 0 HA GLN N 6 12.822 2.153 1.822 1.00 0.00 H new ATOM 0 HB2 GLN N 6 10.225 2.222 2.404 1.00 0.00 H new ATOM 0 HB3 GLN N 6 10.546 0.690 3.192 1.00 0.00 H new ATOM 0 HG2 GLN N 6 12.039 3.307 3.740 1.00 0.00 H new ATOM 0 HG3 GLN N 6 10.815 2.605 4.779 1.00 0.00 H new ATOM 0 HE21 GLN N 6 13.942 3.044 4.985 1.00 0.00 H new ATOM 0 HE22 GLN N 6 14.500 1.477 5.580 1.00 0.00 H new ATOM 121 N ARG N 7 12.207 -1.085 2.006 1.00 0.00 N ATOM 122 CA ARG N 7 12.804 -2.372 2.347 1.00 0.00 C ATOM 123 C ARG N 7 14.167 -2.532 1.682 1.00 0.00 C ATOM 124 O ARG N 7 15.121 -2.995 2.306 1.00 0.00 O ATOM 125 CB ARG N 7 11.882 -3.513 1.911 1.00 0.00 C ATOM 126 CG ARG N 7 10.438 -3.188 2.303 1.00 0.00 C ATOM 127 CD ARG N 7 10.378 -2.815 3.786 1.00 0.00 C ATOM 128 NE ARG N 7 11.260 -3.678 4.563 1.00 0.00 N ATOM 129 CZ ARG N 7 11.622 -3.353 5.800 1.00 0.00 C ATOM 130 NH1 ARG N 7 11.189 -2.245 6.337 1.00 0.00 N ATOM 131 NH2 ARG N 7 12.412 -4.140 6.477 1.00 0.00 N ATOM 0 H ARG N 7 11.280 -1.145 1.584 1.00 0.00 H new ATOM 0 HA ARG N 7 12.937 -2.408 3.428 1.00 0.00 H new ATOM 0 HB2 ARG N 7 11.952 -3.659 0.833 1.00 0.00 H new ATOM 0 HB3 ARG N 7 12.195 -4.446 2.380 1.00 0.00 H new ATOM 0 HG2 ARG N 7 10.063 -2.365 1.695 1.00 0.00 H new ATOM 0 HG3 ARG N 7 9.796 -4.047 2.108 1.00 0.00 H new ATOM 0 HD2 ARG N 7 10.670 -1.773 3.918 1.00 0.00 H new ATOM 0 HD3 ARG N 7 9.355 -2.908 4.150 1.00 0.00 H new ATOM 0 HE ARG N 7 11.605 -4.545 4.151 1.00 0.00 H new ATOM 0 HH11 ARG N 7 10.573 -1.628 5.807 1.00 0.00 H new ATOM 0 HH12 ARG N 7 11.467 -1.996 7.286 1.00 0.00 H new ATOM 0 HH21 ARG N 7 12.752 -5.005 6.057 1.00 0.00 H new ATOM 0 HH22 ARG N 7 12.690 -3.890 7.426 1.00 0.00 H new ATOM 145 N ILE N 8 14.252 -2.148 0.413 1.00 0.00 N ATOM 146 CA ILE N 8 15.509 -2.256 -0.321 1.00 0.00 C ATOM 147 C ILE N 8 16.574 -1.378 0.327 1.00 0.00 C ATOM 148 O ILE N 8 17.676 -1.836 0.610 1.00 0.00 O ATOM 149 CB ILE N 8 15.302 -1.838 -1.786 1.00 0.00 C ATOM 150 CG1 ILE N 8 14.590 -2.963 -2.555 1.00 0.00 C ATOM 151 CG2 ILE N 8 16.658 -1.564 -2.444 1.00 0.00 C ATOM 152 CD1 ILE N 8 13.089 -2.927 -2.261 1.00 0.00 C ATOM 0 H ILE N 8 13.475 -1.763 -0.125 1.00 0.00 H new ATOM 0 HA ILE N 8 15.844 -3.293 -0.293 1.00 0.00 H new ATOM 0 HB ILE N 8 14.692 -0.935 -1.811 1.00 0.00 H new ATOM 0 HG12 ILE N 8 14.762 -2.849 -3.625 1.00 0.00 H new ATOM 0 HG13 ILE N 8 15.003 -3.930 -2.267 1.00 0.00 H new ATOM 0 HG21 ILE N 8 16.506 -1.268 -3.482 1.00 0.00 H new ATOM 0 HG22 ILE N 8 17.167 -0.762 -1.909 1.00 0.00 H new ATOM 0 HG23 ILE N 8 17.268 -2.467 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE N 8 12.592 -3.727 -2.809 1.00 0.00 H new ATOM 0 HD12 ILE N 8 12.924 -3.063 -1.192 1.00 0.00 H new ATOM 0 HD13 ILE N 8 12.680 -1.965 -2.572 1.00 0.00 H new ATOM 164 N LYS N 9 16.238 -0.121 0.570 1.00 0.00 N ATOM 165 CA LYS N 9 17.181 0.795 1.193 1.00 0.00 C ATOM 166 C LYS N 9 17.618 0.253 2.549 1.00 0.00 C ATOM 167 O LYS N 9 18.751 0.466 2.981 1.00 0.00 O ATOM 168 CB LYS N 9 16.527 2.170 1.361 1.00 0.00 C ATOM 169 CG LYS N 9 16.819 3.038 0.134 1.00 0.00 C ATOM 170 CD LYS N 9 16.002 4.329 0.216 1.00 0.00 C ATOM 171 CE LYS N 9 16.395 5.257 -0.935 1.00 0.00 C ATOM 172 NZ LYS N 9 17.723 5.871 -0.648 1.00 0.00 N ATOM 0 H LYS N 9 15.329 0.286 0.348 1.00 0.00 H new ATOM 0 HA LYS N 9 18.060 0.893 0.556 1.00 0.00 H new ATOM 0 HB2 LYS N 9 15.451 2.057 1.490 1.00 0.00 H new ATOM 0 HB3 LYS N 9 16.907 2.656 2.260 1.00 0.00 H new ATOM 0 HG2 LYS N 9 17.883 3.271 0.085 1.00 0.00 H new ATOM 0 HG3 LYS N 9 16.569 2.494 -0.777 1.00 0.00 H new ATOM 0 HD2 LYS N 9 14.937 4.102 0.166 1.00 0.00 H new ATOM 0 HD3 LYS N 9 16.178 4.823 1.172 1.00 0.00 H new ATOM 0 HE2 LYS N 9 16.436 4.698 -1.870 1.00 0.00 H new ATOM 0 HE3 LYS N 9 15.642 6.035 -1.062 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 17.649 6.906 -0.715 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 18.028 5.607 0.311 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 18.420 5.529 -1.339 1.00 0.00 H new ATOM 186 N ASP N 10 16.713 -0.459 3.209 1.00 0.00 N ATOM 187 CA ASP N 10 17.012 -1.042 4.510 1.00 0.00 C ATOM 188 C ASP N 10 17.955 -2.226 4.345 1.00 0.00 C ATOM 189 O ASP N 10 18.694 -2.582 5.261 1.00 0.00 O ATOM 190 CB ASP N 10 15.722 -1.498 5.195 1.00 0.00 C ATOM 191 CG ASP N 10 15.984 -1.763 6.674 1.00 0.00 C ATOM 192 OD1 ASP N 10 17.126 -2.020 7.016 1.00 0.00 O ATOM 193 OD2 ASP N 10 15.038 -1.705 7.442 1.00 0.00 O ATOM 0 H ASP N 10 15.771 -0.646 2.867 1.00 0.00 H new ATOM 0 HA ASP N 10 17.493 -0.285 5.130 1.00 0.00 H new ATOM 0 HB2 ASP N 10 14.952 -0.734 5.084 1.00 0.00 H new ATOM 0 HB3 ASP N 10 15.346 -2.402 4.716 1.00 0.00 H new ATOM 198 N PHE N 11 17.916 -2.840 3.170 1.00 0.00 N ATOM 199 CA PHE N 11 18.769 -3.984 2.894 1.00 0.00 C ATOM 200 C PHE N 11 20.231 -3.539 2.784 1.00 0.00 C ATOM 201 O PHE N 11 21.103 -4.100 3.448 1.00 0.00 O ATOM 202 CB PHE N 11 18.295 -4.675 1.607 1.00 0.00 C ATOM 203 CG PHE N 11 19.411 -5.479 0.980 1.00 0.00 C ATOM 204 CD1 PHE N 11 20.303 -6.199 1.783 1.00 0.00 C ATOM 205 CD2 PHE N 11 19.544 -5.507 -0.413 1.00 0.00 C ATOM 206 CE1 PHE N 11 21.328 -6.946 1.192 1.00 0.00 C ATOM 207 CE2 PHE N 11 20.568 -6.252 -1.004 1.00 0.00 C ATOM 208 CZ PHE N 11 21.461 -6.972 -0.202 1.00 0.00 C ATOM 0 H PHE N 11 17.307 -2.566 2.399 1.00 0.00 H new ATOM 0 HA PHE N 11 18.702 -4.699 3.714 1.00 0.00 H new ATOM 0 HB2 PHE N 11 17.452 -5.329 1.831 1.00 0.00 H new ATOM 0 HB3 PHE N 11 17.939 -3.927 0.899 1.00 0.00 H new ATOM 0 HD1 PHE N 11 20.200 -6.178 2.858 1.00 0.00 H new ATOM 0 HD2 PHE N 11 18.854 -4.952 -1.032 1.00 0.00 H new ATOM 0 HE1 PHE N 11 22.016 -7.502 1.811 1.00 0.00 H new ATOM 0 HE2 PHE N 11 20.670 -6.272 -2.079 1.00 0.00 H new ATOM 0 HZ PHE N 11 22.253 -7.548 -0.658 1.00 0.00 H new ATOM 218 N LEU N 12 20.502 -2.531 1.951 1.00 0.00 N ATOM 219 CA LEU N 12 21.861 -2.044 1.788 1.00 0.00 C ATOM 220 C LEU N 12 22.303 -1.204 2.982 1.00 0.00 C ATOM 221 O LEU N 12 23.460 -1.269 3.397 1.00 0.00 O ATOM 222 CB LEU N 12 21.957 -1.191 0.525 1.00 0.00 C ATOM 223 CG LEU N 12 21.480 -1.973 -0.706 1.00 0.00 C ATOM 224 CD1 LEU N 12 22.112 -3.367 -0.734 1.00 0.00 C ATOM 225 CD2 LEU N 12 19.955 -2.097 -0.697 1.00 0.00 C ATOM 0 H LEU N 12 19.803 -2.046 1.388 1.00 0.00 H new ATOM 0 HA LEU N 12 22.515 -2.913 1.712 1.00 0.00 H new ATOM 0 HB2 LEU N 12 21.354 -0.290 0.644 1.00 0.00 H new ATOM 0 HB3 LEU N 12 22.988 -0.868 0.378 1.00 0.00 H new ATOM 0 HG LEU N 12 21.788 -1.428 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU N 12 21.762 -3.907 -1.614 1.00 0.00 H new ATOM 0 HD12 LEU N 12 23.197 -3.274 -0.773 1.00 0.00 H new ATOM 0 HD13 LEU N 12 21.827 -3.914 0.165 1.00 0.00 H new ATOM 0 HD21 LEU N 12 19.630 -2.654 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU N 12 19.638 -2.623 0.204 1.00 0.00 H new ATOM 0 HD23 LEU N 12 19.509 -1.103 -0.712 1.00 0.00 H new ATOM 237 N ARG N 13 21.386 -0.412 3.526 1.00 0.00 N ATOM 238 CA ARG N 13 21.706 0.440 4.668 1.00 0.00 C ATOM 239 C ARG N 13 20.675 0.241 5.762 1.00 0.00 C ATOM 240 O ARG N 13 20.675 0.955 6.764 1.00 0.00 O ATOM 241 CB ARG N 13 21.727 1.908 4.236 1.00 0.00 C ATOM 242 CG ARG N 13 22.901 2.142 3.283 1.00 0.00 C ATOM 243 CD ARG N 13 22.794 3.540 2.669 1.00 0.00 C ATOM 244 NE ARG N 13 21.789 3.553 1.613 1.00 0.00 N ATOM 245 CZ ARG N 13 21.294 4.696 1.150 1.00 0.00 C ATOM 246 NH1 ARG N 13 21.706 5.832 1.642 1.00 0.00 N ATOM 247 NH2 ARG N 13 20.397 4.682 0.202 1.00 0.00 N ATOM 0 H ARG N 13 20.422 -0.341 3.199 1.00 0.00 H new ATOM 0 HA ARG N 13 22.690 0.168 5.049 1.00 0.00 H new ATOM 0 HB2 ARG N 13 20.789 2.167 3.745 1.00 0.00 H new ATOM 0 HB3 ARG N 13 21.819 2.554 5.109 1.00 0.00 H new ATOM 0 HG2 ARG N 13 23.844 2.041 3.820 1.00 0.00 H new ATOM 0 HG3 ARG N 13 22.900 1.387 2.496 1.00 0.00 H new ATOM 0 HD2 ARG N 13 22.531 4.264 3.440 1.00 0.00 H new ATOM 0 HD3 ARG N 13 23.760 3.842 2.265 1.00 0.00 H new ATOM 0 HE ARG N 13 21.460 2.670 1.223 1.00 0.00 H new ATOM 0 HH11 ARG N 13 22.408 5.843 2.382 1.00 0.00 H new ATOM 0 HH12 ARG N 13 21.326 6.709 1.287 1.00 0.00 H new ATOM 0 HH21 ARG N 13 20.076 3.794 -0.183 1.00 0.00 H new ATOM 0 HH22 ARG N 13 20.017 5.559 -0.153 1.00 0.00 H new