USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.179 X(o=-0.18,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.00041) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.439 0.539 -1.037 1.00 0.00 N ATOM 22 CA GLU A 2 -13.442 1.196 -1.933 1.00 0.00 C ATOM 23 C GLU A 2 -12.237 1.934 -1.268 1.00 0.00 C ATOM 24 O GLU A 2 -11.109 1.817 -1.759 1.00 0.00 O ATOM 25 CB GLU A 2 -14.223 2.127 -2.913 1.00 0.00 C ATOM 26 CG GLU A 2 -13.442 2.535 -4.183 1.00 0.00 C ATOM 27 CD GLU A 2 -14.258 3.437 -5.113 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.928 3.010 -6.053 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.153 4.762 -4.776 1.00 0.00 O ATOM 0 HA GLU A 2 -12.929 0.383 -2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.142 1.624 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.515 3.030 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.528 3.052 -3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.142 1.638 -4.724 1.00 0.00 H new ATOM 37 N VAL A 3 -12.476 2.679 -0.174 1.00 0.00 N ATOM 38 CA VAL A 3 -11.418 3.399 0.590 1.00 0.00 C ATOM 39 C VAL A 3 -10.473 2.383 1.309 1.00 0.00 C ATOM 40 O VAL A 3 -9.261 2.430 1.089 1.00 0.00 O ATOM 41 CB VAL A 3 -12.057 4.467 1.548 1.00 0.00 C ATOM 42 CG1 VAL A 3 -10.998 5.277 2.324 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.995 5.476 0.844 1.00 0.00 C ATOM 0 H VAL A 3 -13.411 2.805 0.214 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.785 3.959 -0.099 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.650 3.861 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.495 6.000 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.396 4.601 2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.354 5.803 1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.392 6.177 1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.436 6.024 0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.818 4.939 0.372 1.00 0.00 H new ATOM 53 N SER A 4 -11.037 1.470 2.122 1.00 0.00 N ATOM 54 CA SER A 4 -10.268 0.411 2.838 1.00 0.00 C ATOM 55 C SER A 4 -9.363 -0.485 1.926 1.00 0.00 C ATOM 56 O SER A 4 -8.178 -0.645 2.229 1.00 0.00 O ATOM 57 CB SER A 4 -11.265 -0.428 3.673 1.00 0.00 C ATOM 58 OG SER A 4 -10.579 -1.332 4.531 1.00 0.00 O ATOM 0 H SER A 4 -12.040 1.438 2.307 1.00 0.00 H new ATOM 0 HA SER A 4 -9.548 0.911 3.485 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.895 0.234 4.266 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.925 -0.984 3.007 1.00 0.00 H new ATOM 0 HG SER A 4 -11.230 -1.849 5.049 1.00 0.00 H new ATOM 64 N GLU A 5 -9.914 -1.016 0.810 1.00 0.00 N ATOM 65 CA GLU A 5 -9.151 -1.852 -0.168 1.00 0.00 C ATOM 66 C GLU A 5 -7.938 -1.146 -0.856 1.00 0.00 C ATOM 67 O GLU A 5 -6.856 -1.735 -0.912 1.00 0.00 O ATOM 68 CB GLU A 5 -10.106 -2.543 -1.190 1.00 0.00 C ATOM 69 CG GLU A 5 -10.894 -1.646 -2.166 1.00 0.00 C ATOM 70 CD GLU A 5 -12.012 -2.395 -2.896 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.159 -2.496 -2.460 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.586 -2.937 -4.082 1.00 0.00 O ATOM 0 H GLU A 5 -10.893 -0.883 0.556 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.678 -2.627 0.435 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.513 -3.240 -1.782 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.826 -3.136 -0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.324 -0.809 -1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.207 -1.225 -2.900 1.00 0.00 H new ATOM 80 N ARG A 6 -8.116 0.100 -1.345 1.00 0.00 N ATOM 81 CA ARG A 6 -7.025 0.893 -1.983 1.00 0.00 C ATOM 82 C ARG A 6 -5.912 1.366 -0.995 1.00 0.00 C ATOM 83 O ARG A 6 -4.739 1.294 -1.370 1.00 0.00 O ATOM 84 CB ARG A 6 -7.675 2.060 -2.784 1.00 0.00 C ATOM 85 CG ARG A 6 -6.738 2.777 -3.785 1.00 0.00 C ATOM 86 CD ARG A 6 -7.412 3.969 -4.494 1.00 0.00 C ATOM 87 NE ARG A 6 -6.472 4.626 -5.436 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.776 5.695 -6.198 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.965 6.296 -6.198 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.838 6.177 -6.993 1.00 0.00 N ATOM 0 H ARG A 6 -9.011 0.588 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.480 0.242 -2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.533 1.670 -3.331 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.056 2.797 -2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.852 3.129 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.399 2.061 -4.533 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.293 3.624 -5.035 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.755 4.691 -3.753 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.530 4.242 -5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.712 5.950 -5.595 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.129 7.103 -6.801 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.916 5.741 -7.017 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.035 6.985 -7.583 1.00 0.00 H new ATOM 103 N VAL A 7 -6.244 1.831 0.235 1.00 0.00 N ATOM 104 CA VAL A 7 -5.238 2.253 1.265 1.00 0.00 C ATOM 105 C VAL A 7 -4.259 1.069 1.609 1.00 0.00 C ATOM 106 O VAL A 7 -3.046 1.291 1.652 1.00 0.00 O ATOM 107 CB VAL A 7 -5.981 2.883 2.499 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.067 3.154 3.716 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.687 4.221 2.159 1.00 0.00 C ATOM 0 H VAL A 7 -7.210 1.927 0.548 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.591 3.038 0.872 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.712 2.117 2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.656 3.588 4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.623 2.217 4.053 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.276 3.848 3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.182 4.608 3.050 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.949 4.944 1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.427 4.053 1.376 1.00 0.00 H new ATOM 119 N HIS A 8 -4.788 -0.162 1.823 1.00 0.00 N ATOM 120 CA HIS A 8 -4.001 -1.386 2.100 1.00 0.00 C ATOM 121 C HIS A 8 -2.942 -1.699 0.997 1.00 0.00 C ATOM 122 O HIS A 8 -1.763 -1.873 1.316 1.00 0.00 O ATOM 123 CB HIS A 8 -4.998 -2.570 2.245 1.00 0.00 C ATOM 124 CG HIS A 8 -4.456 -3.665 3.150 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.101 -4.168 4.278 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.244 -4.327 2.930 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.177 -5.120 4.641 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.037 -5.288 3.901 1.00 0.00 N ATOM 0 H HIS A 8 -5.793 -0.333 1.807 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.434 -1.230 3.018 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -5.942 -2.202 2.647 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.212 -2.986 1.261 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.566 -4.117 2.116 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.351 -5.736 5.511 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.260 -5.936 4.030 1.00 0.00 H new ATOM 136 N VAL A 9 -3.377 -1.745 -0.285 1.00 0.00 N ATOM 137 CA VAL A 9 -2.487 -2.031 -1.441 1.00 0.00 C ATOM 138 C VAL A 9 -1.409 -0.920 -1.708 1.00 0.00 C ATOM 139 O VAL A 9 -0.298 -1.259 -2.124 1.00 0.00 O ATOM 140 CB VAL A 9 -3.304 -2.461 -2.711 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.303 -3.619 -2.472 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.028 -1.341 -3.489 1.00 0.00 C ATOM 0 H VAL A 9 -4.349 -1.586 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.888 -2.898 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.486 -2.807 -3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.823 -3.849 -3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.762 -4.502 -2.131 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.029 -3.323 -1.715 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.554 -1.771 -4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.744 -0.847 -2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.298 -0.613 -3.843 1.00 0.00 H new ATOM 152 N TYR A 10 -1.722 0.378 -1.465 1.00 0.00 N ATOM 153 CA TYR A 10 -0.762 1.507 -1.631 1.00 0.00 C ATOM 154 C TYR A 10 0.402 1.469 -0.583 1.00 0.00 C ATOM 155 O TYR A 10 1.549 1.696 -0.972 1.00 0.00 O ATOM 156 CB TYR A 10 -1.551 2.855 -1.599 1.00 0.00 C ATOM 157 CG TYR A 10 -0.757 4.076 -2.102 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.639 4.326 -3.475 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.148 4.949 -1.193 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.078 5.431 -3.930 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.566 6.055 -1.650 1.00 0.00 C ATOM 162 CZ TYR A 10 0.680 6.295 -3.018 1.00 0.00 C ATOM 163 OH TYR A 10 1.387 7.383 -3.465 1.00 0.00 O ATOM 0 H TYR A 10 -2.645 0.675 -1.149 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.271 1.408 -2.599 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.451 2.749 -2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.876 3.046 -0.576 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.106 3.659 -4.185 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.232 4.764 -0.132 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.167 5.618 -4.990 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.031 6.727 -0.944 1.00 0.00 H new ATOM 0 HH TYR A 10 1.740 7.881 -2.698 1.00 0.00 H new ATOM 173 N HIS A 11 0.118 1.193 0.712 1.00 0.00 N ATOM 174 CA HIS A 11 1.151 1.081 1.783 1.00 0.00 C ATOM 175 C HIS A 11 2.150 -0.109 1.608 1.00 0.00 C ATOM 176 O HIS A 11 3.315 0.047 1.986 1.00 0.00 O ATOM 177 CB HIS A 11 0.461 1.053 3.173 1.00 0.00 C ATOM 178 CG HIS A 11 0.114 2.440 3.720 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.723 3.004 4.839 1.00 0.00 N ATOM 180 CD2 HIS A 11 -0.877 3.301 3.212 1.00 0.00 C ATOM 181 CE1 HIS A 11 0.021 4.184 4.898 1.00 0.00 C ATOM 182 NE2 HIS A 11 -0.950 4.453 3.971 1.00 0.00 N ATOM 0 H HIS A 11 -0.833 1.041 1.049 1.00 0.00 H new ATOM 0 HA HIS A 11 1.779 1.968 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.452 0.462 3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.115 0.546 3.883 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.493 3.091 2.350 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.236 4.900 5.677 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.554 5.269 3.870 1.00 0.00 H new ATOM 190 N ILE A 12 1.723 -1.273 1.057 1.00 0.00 N ATOM 191 CA ILE A 12 2.616 -2.449 0.797 1.00 0.00 C ATOM 192 C ILE A 12 3.718 -2.050 -0.254 1.00 0.00 C ATOM 193 O ILE A 12 4.904 -2.257 0.019 1.00 0.00 O ATOM 194 CB ILE A 12 1.777 -3.732 0.426 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.857 -4.207 1.595 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.664 -4.921 -0.032 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.218 -5.239 1.215 1.00 0.00 C ATOM 0 H ILE A 12 0.755 -1.431 0.778 1.00 0.00 H new ATOM 0 HA ILE A 12 3.149 -2.729 1.706 1.00 0.00 H new ATOM 0 HB ILE A 12 1.152 -3.420 -0.411 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.485 -4.634 2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.363 -3.335 2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.031 -5.775 -0.274 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.234 -4.631 -0.914 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.350 -5.193 0.770 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.800 -5.500 2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.878 -4.815 0.458 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.261 -6.134 0.818 1.00 0.00 H new ATOM 209 N LEU A 13 3.332 -1.478 -1.419 1.00 0.00 N ATOM 210 CA LEU A 13 4.289 -1.013 -2.462 1.00 0.00 C ATOM 211 C LEU A 13 5.149 0.216 -2.003 1.00 0.00 C ATOM 212 O LEU A 13 6.341 0.235 -2.320 1.00 0.00 O ATOM 213 CB LEU A 13 3.545 -0.724 -3.806 1.00 0.00 C ATOM 214 CG LEU A 13 3.220 -1.951 -4.711 1.00 0.00 C ATOM 215 CD1 LEU A 13 2.141 -2.898 -4.144 1.00 0.00 C ATOM 216 CD2 LEU A 13 2.797 -1.488 -6.120 1.00 0.00 C ATOM 0 H LEU A 13 2.354 -1.325 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 13 4.996 -1.826 -2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.609 -0.217 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.150 -0.026 -4.385 1.00 0.00 H new ATOM 0 HG LEU A 13 4.146 -2.525 -4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.979 -3.722 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.472 -3.292 -3.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.209 -2.349 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.574 -2.358 -6.737 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.910 -0.859 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.608 -0.919 -6.575 1.00 0.00 H new ATOM 228 N LYS A 14 4.593 1.204 -1.256 1.00 0.00 N ATOM 229 CA LYS A 14 5.357 2.380 -0.744 1.00 0.00 C ATOM 230 C LYS A 14 6.542 2.028 0.216 1.00 0.00 C ATOM 231 O LYS A 14 7.648 2.542 0.035 1.00 0.00 O ATOM 232 CB LYS A 14 4.334 3.361 -0.102 1.00 0.00 C ATOM 233 CG LYS A 14 4.885 4.767 0.231 1.00 0.00 C ATOM 234 CD LYS A 14 3.807 5.703 0.813 1.00 0.00 C ATOM 235 CE LYS A 14 4.337 7.119 1.099 1.00 0.00 C ATOM 236 NZ LYS A 14 3.276 7.992 1.632 1.00 0.00 N ATOM 0 H LYS A 14 3.608 1.212 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 14 5.865 2.851 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.488 3.472 -0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.952 2.912 0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.703 4.673 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.300 5.214 -0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.972 5.767 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.418 5.272 1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.159 7.064 1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.739 7.551 0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.665 8.939 1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.504 8.062 0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.910 7.591 2.519 1.00 0.00 H new ATOM 249 N HIS A 15 6.294 1.159 1.214 1.00 0.00 N ATOM 250 CA HIS A 15 7.323 0.688 2.184 1.00 0.00 C ATOM 251 C HIS A 15 8.429 -0.241 1.583 1.00 0.00 C ATOM 252 O HIS A 15 9.590 -0.113 1.979 1.00 0.00 O ATOM 253 CB HIS A 15 6.581 0.046 3.389 1.00 0.00 C ATOM 254 CG HIS A 15 7.485 -0.340 4.560 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.814 0.505 5.615 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.092 -1.599 4.718 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.611 -0.355 6.333 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.838 -1.627 5.879 1.00 0.00 N ATOM 0 H HIS A 15 5.371 0.757 1.378 1.00 0.00 H new ATOM 0 HA HIS A 15 7.900 1.554 2.509 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.824 0.744 3.746 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.056 -0.845 3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.989 -2.425 4.030 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.060 -0.026 7.259 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.397 -2.379 6.283 1.00 0.00 H new