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= -0.209 X(o=-0.21,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) 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 -14.725 -0.068 -1.361 1.00 0.00 N ATOM 22 CA GLU A 2 -13.725 0.341 -2.391 1.00 0.00 C ATOM 23 C GLU A 2 -12.575 1.301 -1.950 1.00 0.00 C ATOM 24 O GLU A 2 -11.427 1.100 -2.359 1.00 0.00 O ATOM 25 CB GLU A 2 -14.509 0.899 -3.621 1.00 0.00 C ATOM 26 CG GLU A 2 -13.699 0.949 -4.937 1.00 0.00 C ATOM 27 CD GLU A 2 -14.512 1.504 -6.109 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.525 2.694 -6.421 1.00 0.00 O ATOM 29 OE2 GLU A 2 -15.218 0.525 -6.762 1.00 0.00 O ATOM 0 HA GLU A 2 -13.162 -0.561 -2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.395 0.284 -3.779 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.857 1.905 -3.386 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.813 1.566 -4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.352 -0.054 -5.184 1.00 0.00 H new ATOM 37 N VAL A 3 -12.883 2.325 -1.132 1.00 0.00 N ATOM 38 CA VAL A 3 -11.882 3.290 -0.594 1.00 0.00 C ATOM 39 C VAL A 3 -10.923 2.580 0.414 1.00 0.00 C ATOM 40 O VAL A 3 -9.707 2.618 0.217 1.00 0.00 O ATOM 41 CB VAL A 3 -12.597 4.560 -0.009 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.597 5.614 0.508 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.555 5.269 -0.996 1.00 0.00 C ATOM 0 H VAL A 3 -13.835 2.515 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.249 3.652 -1.405 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.187 4.155 0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.143 6.471 0.902 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.986 5.179 1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.954 5.938 -0.311 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.004 6.134 -0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.997 5.596 -1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.339 4.577 -1.302 1.00 0.00 H new ATOM 53 N SER A 4 -11.478 1.921 1.451 1.00 0.00 N ATOM 54 CA SER A 4 -10.692 1.161 2.465 1.00 0.00 C ATOM 55 C SER A 4 -9.720 0.081 1.880 1.00 0.00 C ATOM 56 O SER A 4 -8.540 0.078 2.242 1.00 0.00 O ATOM 57 CB SER A 4 -11.684 0.558 3.489 1.00 0.00 C ATOM 58 OG SER A 4 -10.993 -0.017 4.592 1.00 0.00 O ATOM 0 H SER A 4 -12.484 1.896 1.616 1.00 0.00 H new ATOM 0 HA SER A 4 -10.015 1.865 2.950 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.361 1.334 3.845 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.296 -0.202 3.003 1.00 0.00 H new ATOM 0 HG SER A 4 -11.641 -0.390 5.226 1.00 0.00 H new ATOM 64 N GLU A 5 -10.208 -0.783 0.961 1.00 0.00 N ATOM 65 CA GLU A 5 -9.378 -1.832 0.293 1.00 0.00 C ATOM 66 C GLU A 5 -8.173 -1.304 -0.551 1.00 0.00 C ATOM 67 O GLU A 5 -7.067 -1.834 -0.413 1.00 0.00 O ATOM 68 CB GLU A 5 -10.269 -2.841 -0.495 1.00 0.00 C ATOM 69 CG GLU A 5 -11.057 -2.316 -1.714 1.00 0.00 C ATOM 70 CD GLU A 5 -12.118 -3.302 -2.209 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.275 -3.322 -1.789 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.628 -4.153 -3.167 1.00 0.00 O ATOM 0 H GLU A 5 -11.182 -0.780 0.657 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.893 -2.367 1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.629 -3.655 -0.837 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.985 -3.271 0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.539 -1.374 -1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.361 -2.102 -2.525 1.00 0.00 H new ATOM 80 N ARG A 6 -8.384 -0.266 -1.388 1.00 0.00 N ATOM 81 CA ARG A 6 -7.307 0.355 -2.212 1.00 0.00 C ATOM 82 C ARG A 6 -6.249 1.157 -1.392 1.00 0.00 C ATOM 83 O ARG A 6 -5.062 1.032 -1.705 1.00 0.00 O ATOM 84 CB ARG A 6 -7.979 1.194 -3.340 1.00 0.00 C ATOM 85 CG ARG A 6 -7.038 1.625 -4.491 1.00 0.00 C ATOM 86 CD ARG A 6 -7.738 2.514 -5.539 1.00 0.00 C ATOM 87 NE ARG A 6 -6.797 2.907 -6.616 1.00 0.00 N ATOM 88 CZ ARG A 6 -7.119 3.682 -7.670 1.00 0.00 C ATOM 89 NH1 ARG A 6 -8.332 4.193 -7.874 1.00 0.00 N ATOM 90 NH2 ARG A 6 -6.176 3.951 -8.554 1.00 0.00 N ATOM 0 H ARG A 6 -9.298 0.168 -1.516 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.711 -0.442 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.800 0.614 -3.761 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.415 2.088 -2.895 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.187 2.164 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.643 0.736 -4.982 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.585 1.978 -5.968 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.137 3.406 -5.056 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.838 2.566 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.083 4.004 -7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.510 4.773 -8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.236 3.575 -8.428 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.387 4.535 -9.363 1.00 0.00 H new ATOM 103 N VAL A 7 -6.636 1.957 -0.367 1.00 0.00 N ATOM 104 CA VAL A 7 -5.676 2.715 0.502 1.00 0.00 C ATOM 105 C VAL A 7 -4.672 1.732 1.213 1.00 0.00 C ATOM 106 O VAL A 7 -3.469 2.005 1.213 1.00 0.00 O ATOM 107 CB VAL A 7 -6.468 3.668 1.469 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.582 4.364 2.528 1.00 0.00 C ATOM 109 CG2 VAL A 7 -7.235 4.790 0.721 1.00 0.00 C ATOM 0 H VAL A 7 -7.614 2.100 -0.114 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.046 3.366 -0.105 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.164 2.990 1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.201 5.004 3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.094 3.610 3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.825 4.969 2.029 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.762 5.414 1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.529 5.401 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.954 4.344 0.034 1.00 0.00 H new ATOM 119 N HIS A 8 -5.168 0.603 1.781 1.00 0.00 N ATOM 120 CA HIS A 8 -4.350 -0.444 2.436 1.00 0.00 C ATOM 121 C HIS A 8 -3.251 -1.036 1.500 1.00 0.00 C ATOM 122 O HIS A 8 -2.075 -1.046 1.872 1.00 0.00 O ATOM 123 CB HIS A 8 -5.310 -1.566 2.925 1.00 0.00 C ATOM 124 CG HIS A 8 -4.752 -2.308 4.131 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.414 -2.480 5.344 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.505 -2.942 4.147 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.464 -3.228 5.999 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.291 -3.553 5.368 1.00 0.00 N ATOM 0 H HIS A 8 -6.166 0.393 1.795 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.816 0.008 3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.276 -1.130 3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.485 -2.273 2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.808 -2.952 3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.642 -3.560 7.011 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.491 -4.090 5.703 1.00 0.00 H new ATOM 136 N VAL A 9 -3.649 -1.498 0.291 1.00 0.00 N ATOM 137 CA VAL A 9 -2.720 -2.090 -0.709 1.00 0.00 C ATOM 138 C VAL A 9 -1.670 -1.077 -1.294 1.00 0.00 C ATOM 139 O VAL A 9 -0.546 -1.491 -1.593 1.00 0.00 O ATOM 140 CB VAL A 9 -3.493 -2.920 -1.793 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.465 -3.980 -1.220 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.229 -2.118 -2.890 1.00 0.00 C ATOM 0 H VAL A 9 -4.620 -1.472 -0.021 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.097 -2.802 -0.167 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.653 -3.419 -2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.955 -4.505 -2.040 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.908 -4.694 -0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.217 -3.488 -0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.722 -2.807 -3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.974 -1.470 -2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.511 -1.511 -3.441 1.00 0.00 H new ATOM 152 N TYR A 10 -2.025 0.223 -1.447 1.00 0.00 N ATOM 153 CA TYR A 10 -1.102 1.284 -1.941 1.00 0.00 C ATOM 154 C TYR A 10 0.035 1.618 -0.913 1.00 0.00 C ATOM 155 O TYR A 10 1.184 1.767 -1.335 1.00 0.00 O ATOM 156 CB TYR A 10 -1.951 2.524 -2.365 1.00 0.00 C ATOM 157 CG TYR A 10 -1.226 3.534 -3.277 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.871 3.183 -4.586 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.949 4.827 -2.819 1.00 0.00 C ATOM 160 CE1 TYR A 10 -0.235 4.104 -5.415 1.00 0.00 C ATOM 161 CE2 TYR A 10 -0.315 5.748 -3.650 1.00 0.00 C ATOM 162 CZ TYR A 10 0.044 5.386 -4.946 1.00 0.00 C ATOM 163 OH TYR A 10 0.671 6.294 -5.762 1.00 0.00 O ATOM 0 H TYR A 10 -2.960 0.569 -1.232 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.565 0.922 -2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.847 2.173 -2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.282 3.043 -1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.092 2.192 -4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.228 5.113 -1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.042 3.825 -6.421 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.102 6.743 -3.289 1.00 0.00 H new ATOM 0 HH TYR A 10 0.789 7.139 -5.281 1.00 0.00 H new ATOM 173 N HIS A 11 -0.273 1.729 0.404 1.00 0.00 N ATOM 174 CA HIS A 11 0.733 1.988 1.479 1.00 0.00 C ATOM 175 C HIS A 11 1.781 0.834 1.651 1.00 0.00 C ATOM 176 O HIS A 11 2.947 1.128 1.936 1.00 0.00 O ATOM 177 CB HIS A 11 0.015 2.329 2.810 1.00 0.00 C ATOM 178 CG HIS A 11 -0.390 3.801 2.915 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.228 4.718 3.764 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.426 4.419 2.191 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.521 5.830 3.463 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.529 5.751 2.540 1.00 0.00 N ATOM 0 H HIS A 11 -1.226 1.642 0.756 1.00 0.00 H new ATOM 0 HA HIS A 11 1.320 2.852 1.167 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.874 1.706 2.906 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.671 2.079 3.644 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.052 3.922 1.465 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.314 6.769 3.956 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.171 6.470 2.206 1.00 0.00 H new ATOM 190 N ILE A 12 1.383 -0.456 1.484 1.00 0.00 N ATOM 191 CA ILE A 12 2.303 -1.641 1.563 1.00 0.00 C ATOM 192 C ILE A 12 3.443 -1.509 0.481 1.00 0.00 C ATOM 193 O ILE A 12 4.611 -1.729 0.815 1.00 0.00 O ATOM 194 CB ILE A 12 1.487 -2.988 1.499 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.541 -3.177 2.728 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.392 -4.243 1.366 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.526 -4.276 2.582 1.00 0.00 C ATOM 0 H ILE A 12 0.415 -0.712 1.290 1.00 0.00 H new ATOM 0 HA ILE A 12 2.808 -1.663 2.529 1.00 0.00 H new ATOM 0 HB ILE A 12 0.884 -2.897 0.596 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.151 -3.402 3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.038 -2.231 2.925 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.770 -5.137 1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.982 -4.171 0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.060 -4.303 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.127 -4.323 3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.169 -4.048 1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.038 -5.237 2.420 1.00 0.00 H new ATOM 209 N LEU A 13 3.103 -1.148 -0.781 1.00 0.00 N ATOM 210 CA LEU A 13 4.084 -0.928 -1.884 1.00 0.00 C ATOM 211 C LEU A 13 5.125 0.202 -1.562 1.00 0.00 C ATOM 212 O LEU A 13 6.304 0.024 -1.877 1.00 0.00 O ATOM 213 CB LEU A 13 3.322 -0.600 -3.208 1.00 0.00 C ATOM 214 CG LEU A 13 2.439 -1.731 -3.813 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.497 -1.169 -4.896 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.274 -2.894 -4.384 1.00 0.00 C ATOM 0 H LEU A 13 2.136 -0.999 -1.068 1.00 0.00 H new ATOM 0 HA LEU A 13 4.652 -1.851 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.686 0.267 -3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.056 -0.306 -3.958 1.00 0.00 H new ATOM 0 HG LEU A 13 1.843 -2.134 -2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.890 -1.977 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.847 -0.413 -4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.088 -0.719 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.608 -3.654 -4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.926 -2.520 -5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.879 -3.331 -3.590 1.00 0.00 H new ATOM 228 N LYS A 14 4.701 1.330 -0.933 1.00 0.00 N ATOM 229 CA LYS A 14 5.598 2.455 -0.524 1.00 0.00 C ATOM 230 C LYS A 14 6.771 2.016 0.413 1.00 0.00 C ATOM 231 O LYS A 14 7.929 2.319 0.118 1.00 0.00 O ATOM 232 CB LYS A 14 4.798 3.595 0.173 1.00 0.00 C ATOM 233 CG LYS A 14 3.671 4.272 -0.635 1.00 0.00 C ATOM 234 CD LYS A 14 2.941 5.354 0.186 1.00 0.00 C ATOM 235 CE LYS A 14 1.693 5.898 -0.526 1.00 0.00 C ATOM 236 NZ LYS A 14 1.053 6.979 0.244 1.00 0.00 N ATOM 0 H LYS A 14 3.723 1.490 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 14 6.035 2.817 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.361 3.190 1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.506 4.367 0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.090 4.721 -1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.954 3.518 -0.959 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.651 4.938 1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.627 6.177 0.387 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.970 6.269 -1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.979 5.088 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.215 7.321 -0.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.766 6.618 1.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.726 7.762 0.368 1.00 0.00 H new ATOM 249 N HIS A 15 6.450 1.297 1.513 1.00 0.00 N ATOM 250 CA HIS A 15 7.449 0.761 2.484 1.00 0.00 C ATOM 251 C HIS A 15 8.463 -0.259 1.870 1.00 0.00 C ATOM 252 O HIS A 15 9.658 -0.173 2.167 1.00 0.00 O ATOM 253 CB HIS A 15 6.684 0.201 3.716 1.00 0.00 C ATOM 254 CG HIS A 15 7.578 -0.282 4.859 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.982 0.506 5.932 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.093 -1.586 4.973 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.723 -0.431 6.614 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.850 -1.702 6.121 1.00 0.00 N ATOM 0 H HIS A 15 5.487 1.068 1.759 1.00 0.00 H new ATOM 0 HA HIS A 15 8.093 1.582 2.799 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.019 0.976 4.096 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.055 -0.627 3.390 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.921 -2.382 4.264 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.206 -0.163 7.542 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.358 -2.504 6.495 1.00 0.00 H new