USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ -120:sc= 0.49 (180deg=-0.644) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.373) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -0.265 6.015 10.017 1.00 0.00 N ATOM 36 CA LYS A 3 -0.264 5.924 8.561 1.00 0.00 C ATOM 37 C LYS A 3 0.330 4.608 8.089 1.00 0.00 C ATOM 38 O LYS A 3 0.728 4.483 6.931 1.00 0.00 O ATOM 39 CB LYS A 3 0.507 7.096 7.953 1.00 0.00 C ATOM 40 CG LYS A 3 1.966 7.149 8.377 1.00 0.00 C ATOM 41 CD LYS A 3 2.871 7.544 7.219 1.00 0.00 C ATOM 42 CE LYS A 3 4.048 6.592 7.080 1.00 0.00 C ATOM 43 NZ LYS A 3 3.611 5.217 6.707 1.00 0.00 N ATOM 0 HA LYS A 3 -1.300 5.967 8.225 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.455 7.030 6.866 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.020 8.028 8.239 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.083 7.864 9.192 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.270 6.175 8.761 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.296 7.551 6.293 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.239 8.558 7.373 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.735 6.972 6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.598 6.555 8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.910 4.546 7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.575 5.194 6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.043 4.950 5.799 1.00 0.00 H new ATOM 57 N VAL A 4 0.337 3.600 8.964 1.00 0.00 N ATOM 58 CA VAL A 4 0.828 2.283 8.572 1.00 0.00 C ATOM 59 C VAL A 4 0.057 1.830 7.341 1.00 0.00 C ATOM 60 O VAL A 4 0.500 0.973 6.578 1.00 0.00 O ATOM 61 CB VAL A 4 0.663 1.245 9.697 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.346 -0.062 9.324 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.213 1.788 11.008 1.00 0.00 C ATOM 0 H VAL A 4 0.015 3.670 9.929 1.00 0.00 H new ATOM 0 HA VAL A 4 1.894 2.361 8.359 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.400 1.046 9.830 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.218 -0.783 10.132 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.901 -0.457 8.411 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.409 0.116 9.162 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.088 1.041 11.792 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.272 2.018 10.891 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.673 2.695 11.281 1.00 0.00 H new ATOM 73 N SER A 5 -1.097 2.466 7.155 1.00 0.00 N ATOM 74 CA SER A 5 -1.969 2.221 6.025 1.00 0.00 C ATOM 75 C SER A 5 -1.170 2.153 4.734 1.00 0.00 C ATOM 76 O SER A 5 -1.524 1.434 3.801 1.00 0.00 O ATOM 77 CB SER A 5 -2.993 3.354 5.949 1.00 0.00 C ATOM 78 OG SER A 5 -4.098 3.000 5.136 1.00 0.00 O ATOM 0 H SER A 5 -1.451 3.174 7.798 1.00 0.00 H new ATOM 0 HA SER A 5 -2.475 1.265 6.156 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.342 3.599 6.952 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.518 4.250 5.549 1.00 0.00 H new ATOM 0 HG SER A 5 -4.735 3.744 5.108 1.00 0.00 H new ATOM 84 N LYS A 6 -0.083 2.905 4.704 1.00 0.00 N ATOM 85 CA LYS A 6 0.796 2.942 3.544 1.00 0.00 C ATOM 86 C LYS A 6 1.320 1.546 3.245 1.00 0.00 C ATOM 87 O LYS A 6 1.397 1.135 2.088 1.00 0.00 O ATOM 88 CB LYS A 6 1.961 3.903 3.784 1.00 0.00 C ATOM 89 CG LYS A 6 2.359 4.697 2.551 1.00 0.00 C ATOM 90 CD LYS A 6 3.517 5.638 2.843 1.00 0.00 C ATOM 91 CE LYS A 6 3.345 6.971 2.132 1.00 0.00 C ATOM 92 NZ LYS A 6 3.589 6.856 0.668 1.00 0.00 N ATOM 0 H LYS A 6 0.215 3.503 5.475 1.00 0.00 H new ATOM 0 HA LYS A 6 0.226 3.299 2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.691 4.596 4.581 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.823 3.335 4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.639 4.012 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.503 5.271 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.590 5.804 3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.452 5.175 2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.336 7.346 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.033 7.701 2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.462 7.786 0.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.560 6.523 0.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.916 6.179 0.256 1.00 0.00 H new ATOM 106 N ARG A 7 1.661 0.811 4.300 1.00 0.00 N ATOM 107 CA ARG A 7 2.154 -0.549 4.143 1.00 0.00 C ATOM 108 C ARG A 7 1.095 -1.403 3.462 1.00 0.00 C ATOM 109 O ARG A 7 1.370 -2.077 2.469 1.00 0.00 O ATOM 110 CB ARG A 7 2.528 -1.148 5.500 1.00 0.00 C ATOM 111 CG ARG A 7 4.010 -1.449 5.645 1.00 0.00 C ATOM 112 CD ARG A 7 4.435 -1.471 7.104 1.00 0.00 C ATOM 113 NE ARG A 7 4.601 -2.833 7.607 1.00 0.00 N ATOM 114 CZ ARG A 7 3.597 -3.592 8.043 1.00 0.00 C ATOM 115 NH1 ARG A 7 2.353 -3.131 8.039 1.00 0.00 N ATOM 116 NH2 ARG A 7 3.840 -4.819 8.484 1.00 0.00 N ATOM 0 H ARG A 7 1.605 1.134 5.266 1.00 0.00 H new ATOM 0 HA ARG A 7 3.050 -0.528 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.227 -0.457 6.288 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.963 -2.068 5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.233 -2.412 5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.589 -0.698 5.108 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.373 -0.927 7.216 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.690 -0.951 7.706 1.00 0.00 H new ATOM 0 HE ARG A 7 5.542 -3.226 7.625 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.159 -2.189 7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.590 -3.719 8.375 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.794 -5.180 8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.073 -5.402 8.818 1.00 0.00 H new ATOM 130 N LEU A 8 -0.126 -1.350 3.986 1.00 0.00 N ATOM 131 CA LEU A 8 -1.227 -2.100 3.403 1.00 0.00 C ATOM 132 C LEU A 8 -1.502 -1.580 2.003 1.00 0.00 C ATOM 133 O LEU A 8 -1.731 -2.353 1.072 1.00 0.00 O ATOM 134 CB LEU A 8 -2.485 -1.982 4.265 1.00 0.00 C ATOM 135 CG LEU A 8 -2.614 -3.032 5.372 1.00 0.00 C ATOM 136 CD1 LEU A 8 -2.178 -2.454 6.710 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.043 -3.551 5.453 1.00 0.00 C ATOM 0 H LEU A 8 -0.374 -0.799 4.808 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.950 -3.153 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.503 -0.992 4.721 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.359 -2.051 3.617 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.959 -3.869 5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.277 -3.215 7.484 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.138 -2.134 6.646 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.806 -1.599 6.959 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.115 -4.296 6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.719 -2.724 5.670 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.320 -4.005 4.502 1.00 0.00 H new ATOM 149 N GLU A 9 -1.452 -0.258 1.856 1.00 0.00 N ATOM 150 CA GLU A 9 -1.670 0.368 0.564 1.00 0.00 C ATOM 151 C GLU A 9 -0.575 -0.058 -0.407 1.00 0.00 C ATOM 152 O GLU A 9 -0.794 -0.126 -1.616 1.00 0.00 O ATOM 153 CB GLU A 9 -1.693 1.893 0.704 1.00 0.00 C ATOM 154 CG GLU A 9 -3.075 2.498 0.523 1.00 0.00 C ATOM 155 CD GLU A 9 -4.040 2.089 1.619 1.00 0.00 C ATOM 156 OE1 GLU A 9 -3.778 1.069 2.291 1.00 0.00 O ATOM 157 OE2 GLU A 9 -5.057 2.789 1.806 1.00 0.00 O ATOM 0 H GLU A 9 -1.263 0.395 2.616 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.636 0.045 0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.312 2.165 1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.016 2.328 -0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.992 3.585 0.504 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.477 2.192 -0.443 1.00 0.00 H new ATOM 164 N LYS A 10 0.605 -0.360 0.135 1.00 0.00 N ATOM 165 CA LYS A 10 1.728 -0.794 -0.684 1.00 0.00 C ATOM 166 C LYS A 10 1.437 -2.159 -1.297 1.00 0.00 C ATOM 167 O LYS A 10 1.805 -2.431 -2.440 1.00 0.00 O ATOM 168 CB LYS A 10 3.006 -0.856 0.156 1.00 0.00 C ATOM 169 CG LYS A 10 4.208 -0.213 -0.517 1.00 0.00 C ATOM 170 CD LYS A 10 5.513 -0.813 -0.018 1.00 0.00 C ATOM 171 CE LYS A 10 6.567 0.258 0.212 1.00 0.00 C ATOM 172 NZ LYS A 10 6.727 1.145 -0.974 1.00 0.00 N ATOM 0 H LYS A 10 0.804 -0.311 1.134 1.00 0.00 H new ATOM 0 HA LYS A 10 1.872 -0.071 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.827 -0.362 1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.237 -1.899 0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.135 -0.344 -1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.203 0.860 -0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.334 -1.354 0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.882 -1.538 -0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.291 0.858 1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.521 -0.216 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.675 1.573 -0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.610 0.587 -1.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.008 1.896 -0.945 1.00 0.00 H new ATOM 186 N LEU A 11 0.767 -3.012 -0.527 1.00 0.00 N ATOM 187 CA LEU A 11 0.417 -4.348 -0.991 1.00 0.00 C ATOM 188 C LEU A 11 -0.656 -4.279 -2.073 1.00 0.00 C ATOM 189 O LEU A 11 -0.584 -4.986 -3.078 1.00 0.00 O ATOM 190 CB LEU A 11 -0.072 -5.206 0.178 1.00 0.00 C ATOM 191 CG LEU A 11 0.335 -6.679 0.115 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.850 -6.813 0.107 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.264 -7.446 1.283 1.00 0.00 C ATOM 0 H LEU A 11 0.456 -2.800 0.421 1.00 0.00 H new ATOM 0 HA LEU A 11 1.310 -4.806 -1.417 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.308 -4.779 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.160 -5.147 0.222 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.052 -7.105 -0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.122 -7.868 0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.256 -6.296 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.259 -6.371 1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.035 -8.492 1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.094 -7.019 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.351 -7.377 1.244 1.00 0.00 H new