USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ -112:sc= 0.0391 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -4.9! C(o=-4.9!,f=-7.1!) USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= -0.024 (180deg=-0.486) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.666 -4.234 6.823 1.00 1.00 N ATOM 2 CA GLU A 1 -2.339 -4.435 7.470 1.00 1.00 C ATOM 3 C GLU A 1 -1.977 -3.188 8.270 1.00 1.00 C ATOM 4 O GLU A 1 -2.320 -2.072 7.881 1.00 1.00 O ATOM 5 CB GLU A 1 -1.285 -4.686 6.388 1.00 1.00 C ATOM 6 CG GLU A 1 0.056 -5.012 7.045 1.00 1.00 C ATOM 7 CD GLU A 1 1.100 -5.319 5.975 1.00 1.00 C ATOM 8 OE1 GLU A 1 0.709 -5.541 4.841 1.00 1.00 O ATOM 9 OE2 GLU A 1 2.274 -5.325 6.308 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.363 -4.873 7.256 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.971 -3.248 6.955 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.591 -4.440 5.806 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.377 -5.293 8.141 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.597 -5.510 5.746 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.186 -3.807 5.752 1.00 1.00 H new ATOM 0 HG2 GLU A 1 0.385 -4.171 7.655 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -0.055 -5.867 7.713 1.00 1.00 H new ATOM 18 N LEU A 2 -1.283 -3.382 9.387 1.00 1.00 N ATOM 19 CA LEU A 2 -0.883 -2.257 10.224 1.00 1.00 C ATOM 20 C LEU A 2 0.131 -1.391 9.485 1.00 1.00 C ATOM 21 O LEU A 2 0.055 -0.164 9.516 1.00 1.00 O ATOM 22 CB LEU A 2 -0.268 -2.766 11.530 1.00 1.00 C ATOM 23 CG LEU A 2 -1.341 -3.441 12.398 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.659 -4.169 13.560 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.329 -2.393 12.953 1.00 1.00 C ATOM 0 H LEU A 2 -0.989 -4.296 9.730 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.766 -1.660 10.453 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.531 -3.474 11.312 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.182 -1.936 12.076 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.897 -4.151 11.787 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.414 -4.651 14.181 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.023 -4.923 13.167 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.099 -3.452 14.160 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.081 -2.890 13.565 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.787 -1.669 13.561 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.817 -1.879 12.125 1.00 1.00 H new ATOM 37 N TYR A 3 1.075 -2.043 8.810 1.00 1.00 N ATOM 38 CA TYR A 3 2.099 -1.333 8.049 1.00 1.00 C ATOM 39 C TYR A 3 1.624 -1.109 6.617 1.00 1.00 C ATOM 40 O TYR A 3 1.217 -2.049 5.937 1.00 1.00 O ATOM 41 CB TYR A 3 3.393 -2.149 8.033 1.00 1.00 C ATOM 42 CG TYR A 3 4.473 -1.370 7.320 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.262 -0.456 8.030 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.684 -1.561 5.950 1.00 1.00 C ATOM 45 CE1 TYR A 3 6.265 0.263 7.367 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.686 -0.840 5.288 1.00 1.00 C ATOM 47 CZ TYR A 3 6.475 0.072 5.997 1.00 1.00 C ATOM 48 OH TYR A 3 7.464 0.781 5.347 1.00 1.00 O ATOM 0 H TYR A 3 1.152 -3.059 8.775 1.00 1.00 H new ATOM 0 HA TYR A 3 2.283 -0.369 8.522 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.706 -2.374 9.053 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.227 -3.103 7.532 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.097 -0.306 9.087 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.074 -2.265 5.403 1.00 1.00 H new ATOM 0 HE1 TYR A 3 6.877 0.965 7.914 1.00 1.00 H new ATOM 0 HE2 TYR A 3 5.849 -0.988 4.231 1.00 1.00 H new ATOM 0 HH TYR A 3 7.478 0.530 4.400 1.00 1.00 H new ATOM 58 N GLU A 4 1.676 0.141 6.163 1.00 1.00 N ATOM 59 CA GLU A 4 1.245 0.475 4.807 1.00 1.00 C ATOM 60 C GLU A 4 2.433 0.425 3.851 1.00 1.00 C ATOM 61 O GLU A 4 3.409 1.150 4.033 1.00 1.00 O ATOM 62 CB GLU A 4 0.644 1.884 4.791 1.00 1.00 C ATOM 63 CG GLU A 4 -0.638 1.911 5.627 1.00 1.00 C ATOM 64 CD GLU A 4 -1.197 3.329 5.679 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.613 4.197 5.051 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.198 3.526 6.348 1.00 1.00 O ATOM 0 H GLU A 4 2.010 0.935 6.710 1.00 1.00 H new ATOM 0 HA GLU A 4 0.496 -0.249 4.487 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.363 2.600 5.188 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.427 2.185 3.766 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.377 1.235 5.196 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.431 1.556 6.636 1.00 1.00 H new ATOM 73 N ASN A 5 2.357 -0.439 2.831 1.00 1.00 N ATOM 74 CA ASN A 5 3.451 -0.564 1.867 1.00 1.00 C ATOM 75 C ASN A 5 3.150 0.242 0.598 1.00 1.00 C ATOM 76 O ASN A 5 2.142 0.945 0.524 1.00 1.00 O ATOM 77 CB ASN A 5 3.666 -2.039 1.531 1.00 1.00 C ATOM 78 CG ASN A 5 5.066 -2.263 0.957 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.956 -1.432 1.140 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.315 -3.349 0.277 1.00 1.00 N ATOM 0 H ASN A 5 1.561 -1.052 2.655 1.00 1.00 H new ATOM 0 HA ASN A 5 4.363 -0.162 2.309 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.534 -2.645 2.428 1.00 1.00 H new ATOM 0 HB3 ASN A 5 2.916 -2.367 0.812 1.00 1.00 H new ATOM 0 HD21 ASN A 5 6.248 -3.510 -0.103 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.577 -4.037 0.126 1.00 1.00 H new ATOM 87 N LYS A 6 4.060 0.173 -0.376 1.00 1.00 N ATOM 88 CA LYS A 6 3.925 0.941 -1.626 1.00 1.00 C ATOM 89 C LYS A 6 3.372 0.141 -2.828 1.00 1.00 C ATOM 90 O LYS A 6 2.682 0.713 -3.654 1.00 1.00 O ATOM 91 CB LYS A 6 5.296 1.516 -2.014 1.00 1.00 C ATOM 92 CG LYS A 6 6.048 1.978 -0.761 1.00 1.00 C ATOM 93 CD LYS A 6 5.214 3.019 -0.010 1.00 1.00 C ATOM 94 CE LYS A 6 6.078 3.681 1.066 1.00 1.00 C ATOM 95 NZ LYS A 6 6.699 2.630 1.920 1.00 1.00 N ATOM 0 H LYS A 6 4.899 -0.405 -0.328 1.00 1.00 H new ATOM 0 HA LYS A 6 3.192 1.719 -1.414 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.880 0.761 -2.540 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.167 2.354 -2.699 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.252 1.126 -0.113 1.00 1.00 H new ATOM 0 HG3 LYS A 6 7.012 2.404 -1.040 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.839 3.771 -0.705 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.345 2.545 0.446 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.852 4.291 0.601 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.470 4.348 1.677 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 6.995 3.048 2.825 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.008 1.874 2.098 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.529 2.233 1.434 1.00 1.00 H new ATOM 109 N PRO A 7 3.695 -1.121 -2.980 1.00 1.00 N ATOM 110 CA PRO A 7 3.266 -1.962 -4.133 1.00 1.00 C ATOM 111 C PRO A 7 2.105 -2.885 -3.793 1.00 1.00 C ATOM 112 O PRO A 7 1.497 -3.500 -4.670 1.00 1.00 O ATOM 113 CB PRO A 7 4.525 -2.754 -4.381 1.00 1.00 C ATOM 114 CG PRO A 7 5.060 -3.032 -3.001 1.00 1.00 C ATOM 115 CD PRO A 7 4.488 -1.928 -2.079 1.00 1.00 C ATOM 0 HA PRO A 7 2.899 -1.384 -4.981 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.316 -3.677 -4.921 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.240 -2.190 -4.980 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.755 -4.021 -2.658 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.150 -3.015 -2.997 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.882 -2.348 -1.276 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.281 -1.346 -1.609 1.00 1.00 H new ATOM 123 N ARG A 8 1.769 -2.913 -2.516 1.00 1.00 N ATOM 124 CA ARG A 8 0.641 -3.680 -2.014 1.00 1.00 C ATOM 125 C ARG A 8 -0.438 -2.660 -1.730 1.00 1.00 C ATOM 126 O ARG A 8 -1.630 -2.898 -1.918 1.00 1.00 O ATOM 127 CB ARG A 8 1.062 -4.455 -0.738 1.00 1.00 C ATOM 128 CG ARG A 8 -0.052 -4.466 0.325 1.00 1.00 C ATOM 129 CD ARG A 8 0.380 -5.337 1.501 1.00 1.00 C ATOM 130 NE ARG A 8 0.479 -6.733 1.092 1.00 1.00 N ATOM 131 CZ ARG A 8 0.965 -7.656 1.917 1.00 1.00 C ATOM 132 NH1 ARG A 8 1.359 -7.318 3.113 1.00 1.00 N ATOM 133 NH2 ARG A 8 1.047 -8.900 1.528 1.00 1.00 N ATOM 0 H ARG A 8 2.274 -2.401 -1.792 1.00 1.00 H new ATOM 0 HA ARG A 8 0.286 -4.428 -2.722 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.318 -5.480 -1.005 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.959 -4.001 -0.318 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.255 -3.451 0.665 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.977 -4.849 -0.105 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.342 -4.994 1.881 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.338 -5.240 2.316 1.00 1.00 H new ATOM 0 HE ARG A 8 0.171 -7.006 0.159 1.00 1.00 H new ATOM 0 HH11 ARG A 8 1.294 -6.346 3.416 1.00 1.00 H new ATOM 0 HH12 ARG A 8 1.732 -8.026 3.746 1.00 1.00 H new ATOM 0 HH21 ARG A 8 0.738 -9.163 0.592 1.00 1.00 H new ATOM 0 HH22 ARG A 8 1.420 -9.609 2.160 1.00 1.00 H new ATOM 147 N ARG A 9 0.039 -1.496 -1.286 1.00 1.00 N ATOM 148 CA ARG A 9 -0.814 -0.362 -0.969 1.00 1.00 C ATOM 149 C ARG A 9 -0.444 0.876 -1.823 1.00 1.00 C ATOM 150 O ARG A 9 -0.327 1.987 -1.306 1.00 1.00 O ATOM 151 CB ARG A 9 -0.682 -0.083 0.543 1.00 1.00 C ATOM 152 CG ARG A 9 -1.899 -0.658 1.290 1.00 1.00 C ATOM 153 CD ARG A 9 -1.682 -0.566 2.799 1.00 1.00 C ATOM 154 NE ARG A 9 -2.959 -0.695 3.493 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.014 -0.941 4.799 1.00 1.00 C ATOM 156 NH1 ARG A 9 -1.912 -1.066 5.485 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.171 -1.061 5.391 1.00 1.00 N ATOM 0 H ARG A 9 1.032 -1.318 -1.137 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.853 -0.590 -1.209 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.235 -0.531 0.926 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.610 0.990 0.719 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.799 -0.110 1.010 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.055 -1.697 1.000 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.000 -1.351 3.126 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.216 0.387 3.051 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.827 -0.595 2.966 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -1.009 -0.975 5.020 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -1.953 -1.255 6.487 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.032 -0.966 4.852 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -4.214 -1.250 6.392 1.00 1.00 H new ATOM 171 N PRO A 10 -0.262 0.702 -3.111 1.00 1.00 N ATOM 172 CA PRO A 10 0.097 1.812 -4.042 1.00 1.00 C ATOM 173 C PRO A 10 -1.046 2.819 -4.187 1.00 1.00 C ATOM 174 O PRO A 10 -2.212 2.476 -4.001 1.00 1.00 O ATOM 175 CB PRO A 10 0.394 1.096 -5.380 1.00 1.00 C ATOM 176 CG PRO A 10 -0.350 -0.195 -5.293 1.00 1.00 C ATOM 177 CD PRO A 10 -0.373 -0.573 -3.814 1.00 1.00 C ATOM 0 HA PRO A 10 0.944 2.397 -3.684 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.058 1.690 -6.230 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.463 0.929 -5.511 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.362 -0.088 -5.684 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.140 -0.968 -5.885 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.294 -1.093 -3.551 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.452 -1.239 -3.561 1.00 1.00 H new ATOM 185 N TYR A 11 -0.699 4.058 -4.519 1.00 1.00 N ATOM 186 CA TYR A 11 -1.704 5.102 -4.689 1.00 1.00 C ATOM 187 C TYR A 11 -2.348 4.994 -6.066 1.00 1.00 C ATOM 188 O TYR A 11 -3.218 5.790 -6.421 1.00 1.00 O ATOM 189 CB TYR A 11 -1.056 6.479 -4.531 1.00 1.00 C ATOM 190 CG TYR A 11 -0.426 6.586 -3.162 1.00 1.00 C ATOM 191 CD1 TYR A 11 -1.220 6.879 -2.047 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.951 6.388 -3.008 1.00 1.00 C ATOM 193 CE1 TYR A 11 -0.637 6.975 -0.778 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.535 6.486 -1.740 1.00 1.00 C ATOM 195 CZ TYR A 11 0.741 6.780 -0.624 1.00 1.00 C ATOM 196 OH TYR A 11 1.315 6.874 0.627 1.00 1.00 O ATOM 0 H TYR A 11 0.262 4.363 -4.675 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.473 4.975 -3.927 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.301 6.628 -5.303 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.804 7.261 -4.661 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.283 7.031 -2.166 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.563 6.160 -3.868 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.250 7.199 0.082 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.598 6.335 -1.622 1.00 1.00 H new ATOM 0 HH TYR A 11 2.279 6.710 0.558 1.00 1.00 H new ATOM 206 N ILE A 12 -1.915 3.999 -6.833 1.00 1.00 N ATOM 207 CA ILE A 12 -2.453 3.787 -8.171 1.00 1.00 C ATOM 208 C ILE A 12 -3.938 3.445 -8.091 1.00 1.00 C ATOM 209 O ILE A 12 -4.745 3.960 -8.866 1.00 1.00 O ATOM 210 CB ILE A 12 -1.698 2.639 -8.858 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.229 3.040 -9.107 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.374 2.285 -10.186 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.125 4.301 -9.983 1.00 1.00 C ATOM 0 H ILE A 12 -1.197 3.330 -6.553 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.328 4.702 -8.750 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.720 1.767 -8.205 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.267 3.218 -8.153 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.296 2.216 -9.591 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.831 1.470 -10.665 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.402 1.976 -10.000 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.370 3.157 -10.840 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.925 4.552 -10.136 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.598 4.114 -10.947 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.628 5.131 -9.487 1.00 1.00 H new ATOM 225 N LEU A 13 -4.292 2.573 -7.151 1.00 1.00 N ATOM 226 CA LEU A 13 -5.684 2.171 -6.980 1.00 1.00 C ATOM 227 C LEU A 13 -6.452 3.238 -6.207 1.00 1.00 C ATOM 228 O LEU A 13 -7.617 3.014 -5.922 1.00 1.00 O ATOM 229 CB LEU A 13 -5.755 0.842 -6.223 1.00 1.00 C ATOM 230 CG LEU A 13 -5.105 -0.274 -7.054 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.980 -1.533 -6.190 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.956 -0.585 -8.302 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.862 4.264 -5.909 1.00 1.00 O ATOM 0 H LEU A 13 -3.640 2.134 -6.501 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.134 2.052 -7.965 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.247 0.934 -5.263 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.794 0.590 -6.011 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.118 0.054 -7.381 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.519 -2.330 -6.773 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.361 -1.317 -5.319 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.970 -1.849 -5.862 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -5.480 -1.378 -8.879 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.950 -0.908 -7.993 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -6.040 0.311 -8.917 1.00 1.00 H new TER 245 LEU A 13