USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 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 1 ASP N :NH3+ 176:sc= -0.0232 (180deg=-0.0517) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.720 -3.545 3.591 1.00 99.99 N ATOM 2 CA ASP A 1 -4.178 -3.803 3.486 1.00 99.99 C ATOM 3 C ASP A 1 -4.667 -3.264 2.151 1.00 99.99 C ATOM 4 O ASP A 1 -4.804 -4.043 1.202 1.00 99.99 O ATOM 5 CB ASP A 1 -4.951 -3.254 4.744 1.00 99.99 C ATOM 6 CG ASP A 1 -4.560 -3.998 6.030 1.00 99.99 C ATOM 7 OD1 ASP A 1 -4.928 -5.196 6.161 1.00 99.99 O ATOM 8 OD2 ASP A 1 -3.905 -3.360 6.898 1.00 99.99 O ATOM 0 H1 ASP A 1 -2.381 -3.846 4.527 1.00 99.99 H new ATOM 0 H2 ASP A 1 -2.219 -4.079 2.853 1.00 99.99 H new ATOM 0 H3 ASP A 1 -2.538 -2.529 3.467 1.00 99.99 H new ATOM 0 HA ASP A 1 -4.385 -4.873 3.497 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -4.742 -2.191 4.862 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -6.024 -3.351 4.581 1.00 99.99 H new ATOM 15 N LYS A 2 -4.915 -1.917 2.044 1.00 99.99 N ATOM 16 CA LYS A 2 -5.393 -1.196 0.863 1.00 99.99 C ATOM 17 C LYS A 2 -4.558 0.088 0.756 1.00 99.99 C ATOM 18 O LYS A 2 -3.720 0.184 -0.146 1.00 99.99 O ATOM 19 CB LYS A 2 -6.950 -0.960 0.877 1.00 99.99 C ATOM 20 CG LYS A 2 -7.587 -0.547 -0.477 1.00 99.99 C ATOM 21 CD LYS A 2 -9.134 -0.401 -0.492 1.00 99.99 C ATOM 22 CE LYS A 2 -9.738 0.790 0.287 1.00 99.99 C ATOM 23 NZ LYS A 2 -9.354 2.097 -0.295 1.00 99.99 N ATOM 0 H LYS A 2 -4.772 -1.291 2.836 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.250 -1.792 -0.038 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.433 -1.875 1.219 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.174 -0.187 1.612 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.150 0.403 -0.785 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -7.305 -1.286 -1.227 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -9.456 -0.324 -1.530 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -9.564 -1.319 -0.092 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -10.825 0.703 0.293 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -9.409 0.746 1.325 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -9.783 2.864 0.261 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -8.319 2.194 -0.278 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -9.691 2.152 -1.277 1.00 99.99 H new ATOM 37 N ASN A 3 -4.777 1.074 1.675 1.00 99.99 N ATOM 38 CA ASN A 3 -4.032 2.303 1.785 1.00 99.99 C ATOM 39 C ASN A 3 -2.740 1.971 2.523 1.00 99.99 C ATOM 40 O ASN A 3 -1.733 2.560 2.119 1.00 99.99 O ATOM 41 CB ASN A 3 -4.851 3.468 2.436 1.00 99.99 C ATOM 42 CG ASN A 3 -4.158 4.846 2.336 1.00 99.99 C ATOM 43 OD1 ASN A 3 -3.607 5.348 3.323 1.00 99.99 O ATOM 44 ND2 ASN A 3 -4.198 5.452 1.108 1.00 99.99 N ATOM 0 H ASN A 3 -5.515 1.002 2.375 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.801 2.695 0.795 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.828 3.527 1.955 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -5.026 3.235 3.486 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -3.759 6.363 0.974 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -4.667 4.992 0.327 1.00 99.99 H new ATOM 51 N PRO A 4 -2.632 1.057 3.564 1.00 99.99 N ATOM 52 CA PRO A 4 -1.331 0.524 4.078 1.00 99.99 C ATOM 53 C PRO A 4 -0.472 -0.333 3.110 1.00 99.99 C ATOM 54 O PRO A 4 0.754 -0.353 3.285 1.00 99.99 O ATOM 55 CB PRO A 4 -1.714 -0.278 5.344 1.00 99.99 C ATOM 56 CG PRO A 4 -3.003 0.383 5.849 1.00 99.99 C ATOM 57 CD PRO A 4 -3.707 0.798 4.552 1.00 99.99 C ATOM 0 HA PRO A 4 -0.665 1.369 4.254 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.874 -1.331 5.112 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.925 -0.233 6.095 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.609 -0.309 6.434 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.793 1.241 6.487 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.376 0.011 4.203 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.316 1.688 4.707 1.00 99.99 H new ATOM 65 N PHE A 5 -1.104 -0.928 2.055 1.00 99.99 N ATOM 66 CA PHE A 5 -0.508 -1.519 0.873 1.00 99.99 C ATOM 67 C PHE A 5 0.096 -0.394 0.025 1.00 99.99 C ATOM 68 O PHE A 5 1.192 -0.595 -0.506 1.00 99.99 O ATOM 69 CB PHE A 5 -1.553 -2.441 0.139 1.00 99.99 C ATOM 70 CG PHE A 5 -1.298 -2.727 -1.334 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.147 -3.420 -1.753 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.160 -2.187 -2.312 1.00 99.99 C ATOM 73 CE1 PHE A 5 0.174 -3.507 -3.110 1.00 99.99 C ATOM 74 CE2 PHE A 5 -1.850 -2.297 -3.673 1.00 99.99 C ATOM 75 CZ PHE A 5 -0.673 -2.936 -4.066 1.00 99.99 C ATOM 0 H PHE A 5 -2.121 -0.999 2.032 1.00 99.99 H new ATOM 0 HA PHE A 5 0.314 -2.191 1.119 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.597 -3.393 0.668 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.537 -1.980 0.231 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.493 -3.888 -1.020 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.066 -1.685 -2.008 1.00 99.99 H new ATOM 0 HE1 PHE A 5 1.075 -4.015 -3.421 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -2.519 -1.889 -4.416 1.00 99.99 H new ATOM 0 HZ PHE A 5 -0.415 -2.990 -5.113 1.00 99.99 H new ATOM 85 N LYS A 6 -0.608 0.767 -0.153 1.00 99.99 N ATOM 86 CA LYS A 6 -0.189 1.923 -0.941 1.00 99.99 C ATOM 87 C LYS A 6 1.056 2.570 -0.327 1.00 99.99 C ATOM 88 O LYS A 6 1.922 3.020 -1.079 1.00 99.99 O ATOM 89 CB LYS A 6 -1.356 2.952 -1.166 1.00 99.99 C ATOM 90 CG LYS A 6 -1.180 3.939 -2.353 1.00 99.99 C ATOM 91 CD LYS A 6 -2.370 4.900 -2.579 1.00 99.99 C ATOM 92 CE LYS A 6 -2.221 5.897 -3.744 1.00 99.99 C ATOM 93 NZ LYS A 6 -2.255 5.230 -5.067 1.00 99.99 N ATOM 0 H LYS A 6 -1.522 0.907 0.278 1.00 99.99 H new ATOM 0 HA LYS A 6 0.081 1.567 -1.935 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -2.280 2.394 -1.318 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -1.481 3.533 -0.253 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -0.280 4.531 -2.185 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -1.017 3.364 -3.264 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.266 4.303 -2.750 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -2.534 5.465 -1.662 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -3.022 6.635 -3.692 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -1.281 6.438 -3.637 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -2.151 5.942 -5.818 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -1.476 4.544 -5.130 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -3.162 4.735 -5.183 1.00 99.99 H new ATOM 107 N GLU A 7 1.153 2.625 1.036 1.00 99.99 N ATOM 108 CA GLU A 7 2.270 3.110 1.826 1.00 99.99 C ATOM 109 C GLU A 7 3.503 2.232 1.596 1.00 99.99 C ATOM 110 O GLU A 7 4.607 2.777 1.503 1.00 99.99 O ATOM 111 CB GLU A 7 1.949 3.215 3.360 1.00 99.99 C ATOM 112 CG GLU A 7 0.882 4.279 3.740 1.00 99.99 C ATOM 113 CD GLU A 7 0.561 4.230 5.239 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.420 4.671 6.050 1.00 99.99 O ATOM 115 OE2 GLU A 7 -0.558 3.770 5.585 1.00 99.99 O ATOM 0 H GLU A 7 0.387 2.304 1.628 1.00 99.99 H new ATOM 0 HA GLU A 7 2.474 4.125 1.485 1.00 99.99 H new ATOM 0 HB2 GLU A 7 1.609 2.241 3.712 1.00 99.99 H new ATOM 0 HB3 GLU A 7 2.872 3.442 3.894 1.00 99.99 H new ATOM 0 HG2 GLU A 7 1.244 5.272 3.475 1.00 99.99 H new ATOM 0 HG3 GLU A 7 -0.028 4.108 3.165 1.00 99.99 H new ATOM 122 N LEU A 8 3.326 0.877 1.498 1.00 99.99 N ATOM 123 CA LEU A 8 4.329 -0.147 1.249 1.00 99.99 C ATOM 124 C LEU A 8 4.877 0.043 -0.159 1.00 99.99 C ATOM 125 O LEU A 8 6.094 0.051 -0.329 1.00 99.99 O ATOM 126 CB LEU A 8 3.739 -1.592 1.484 1.00 99.99 C ATOM 127 CG LEU A 8 4.685 -2.841 1.504 1.00 99.99 C ATOM 128 CD1 LEU A 8 5.179 -3.318 0.113 1.00 99.99 C ATOM 129 CD2 LEU A 8 5.838 -2.734 2.531 1.00 99.99 C ATOM 0 H LEU A 8 2.398 0.467 1.603 1.00 99.99 H new ATOM 0 HA LEU A 8 5.152 -0.045 1.956 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.210 -1.573 2.437 1.00 99.99 H new ATOM 0 HB3 LEU A 8 2.993 -1.765 0.709 1.00 99.99 H new ATOM 0 HG LEU A 8 4.029 -3.638 1.855 1.00 99.99 H new ATOM 0 HD11 LEU A 8 5.826 -4.186 0.235 1.00 99.99 H new ATOM 0 HD12 LEU A 8 4.322 -3.588 -0.504 1.00 99.99 H new ATOM 0 HD13 LEU A 8 5.736 -2.515 -0.370 1.00 99.99 H new ATOM 0 HD21 LEU A 8 6.450 -3.635 2.486 1.00 99.99 H new ATOM 0 HD22 LEU A 8 6.454 -1.865 2.298 1.00 99.99 H new ATOM 0 HD23 LEU A 8 5.424 -2.626 3.533 1.00 99.99 H new ATOM 141 N LYS A 9 3.975 0.183 -1.180 1.00 99.99 N ATOM 142 CA LYS A 9 4.234 0.242 -2.607 1.00 99.99 C ATOM 143 C LYS A 9 5.080 1.472 -2.929 1.00 99.99 C ATOM 144 O LYS A 9 6.085 1.345 -3.638 1.00 99.99 O ATOM 145 CB LYS A 9 2.878 0.184 -3.402 1.00 99.99 C ATOM 146 CG LYS A 9 2.940 0.027 -4.943 1.00 99.99 C ATOM 147 CD LYS A 9 1.577 -0.186 -5.663 1.00 99.99 C ATOM 148 CE LYS A 9 0.575 0.985 -5.581 1.00 99.99 C ATOM 149 NZ LYS A 9 -0.697 0.626 -6.247 1.00 99.99 N ATOM 0 H LYS A 9 2.977 0.261 -0.982 1.00 99.99 H new ATOM 0 HA LYS A 9 4.813 -0.625 -2.925 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.295 -0.647 -3.006 1.00 99.99 H new ATOM 0 HB3 LYS A 9 2.323 1.096 -3.182 1.00 99.99 H new ATOM 0 HG2 LYS A 9 3.413 0.916 -5.360 1.00 99.99 H new ATOM 0 HG3 LYS A 9 3.587 -0.818 -5.176 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.774 -0.396 -6.714 1.00 99.99 H new ATOM 0 HD3 LYS A 9 1.103 -1.073 -5.244 1.00 99.99 H new ATOM 0 HE2 LYS A 9 0.387 1.238 -4.538 1.00 99.99 H new ATOM 0 HE3 LYS A 9 1.002 1.870 -6.052 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 -1.360 1.425 -6.183 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 -0.515 0.406 -7.247 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 -1.111 -0.206 -5.780 1.00 99.99 H new ATOM 163 N GLY A 10 4.649 2.656 -2.408 1.00 99.99 N ATOM 164 CA GLY A 10 5.220 3.964 -2.653 1.00 99.99 C ATOM 165 C GLY A 10 6.574 4.079 -2.016 1.00 99.99 C ATOM 166 O GLY A 10 7.517 4.522 -2.676 1.00 99.99 O ATOM 0 H GLY A 10 3.850 2.699 -1.775 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.302 4.135 -3.726 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.559 4.735 -2.256 1.00 99.99 H new ATOM 170 N GLY A 11 6.655 3.713 -0.700 1.00 99.99 N ATOM 171 CA GLY A 11 7.765 3.955 0.192 1.00 99.99 C ATOM 172 C GLY A 11 8.891 3.047 -0.181 1.00 99.99 C ATOM 173 O GLY A 11 9.992 3.512 -0.494 1.00 99.99 O ATOM 0 H GLY A 11 5.893 3.217 -0.238 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.082 4.996 0.126 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.464 3.778 1.225 1.00 99.99 H new ATOM 177 N CYS A 12 8.614 1.715 -0.121 1.00 99.99 N ATOM 178 CA CYS A 12 9.547 0.612 -0.337 1.00 99.99 C ATOM 179 C CYS A 12 9.438 0.138 -1.801 1.00 99.99 C ATOM 180 O CYS A 12 8.363 -0.373 -2.220 1.00 99.99 O ATOM 181 CB CYS A 12 9.309 -0.573 0.650 1.00 99.99 C ATOM 182 SG CYS A 12 10.567 -1.879 0.548 1.00 99.99 S ATOM 183 OXT CYS A 12 10.459 0.290 -2.525 1.00 99.99 O ATOM 0 H CYS A 12 7.674 1.381 0.093 1.00 99.99 H new ATOM 0 HA CYS A 12 10.555 0.976 -0.140 1.00 99.99 H new ATOM 0 HB2 CYS A 12 9.283 -0.185 1.668 1.00 99.99 H new ATOM 0 HB3 CYS A 12 8.330 -1.009 0.450 1.00 99.99 H new ATOM 0 HG CYS A 12 10.289 -2.817 1.403 1.00 99.99 H new TER 188 CYS A 12