USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -9.94! C(o=-9.9!,f=-5.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.832 1.046 6.035 1.00 0.00 N ATOM 60 CA LEU A 5 8.873 1.859 4.791 1.00 0.00 C ATOM 61 C LEU A 5 10.274 2.453 4.626 1.00 0.00 C ATOM 62 O LEU A 5 10.693 2.789 3.536 1.00 0.00 O ATOM 63 CB LEU A 5 7.845 2.996 4.875 1.00 0.00 C ATOM 64 CG LEU A 5 6.420 2.435 4.778 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.056 2.197 3.310 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.324 1.114 5.542 1.00 0.00 C ATOM 0 HA LEU A 5 8.635 1.225 3.937 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.967 3.537 5.813 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.017 3.711 4.070 1.00 0.00 H new ATOM 0 HG LEU A 5 5.728 3.155 5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.043 1.799 3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.110 3.139 2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.755 1.484 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.309 0.724 5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.022 0.395 5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.572 1.281 6.590 1.00 0.00 H new ATOM 78 N ALA A 6 11.001 2.582 5.701 1.00 0.00 N ATOM 79 CA ALA A 6 12.379 3.154 5.602 1.00 0.00 C ATOM 80 C ALA A 6 13.376 2.039 5.275 1.00 0.00 C ATOM 81 O ALA A 6 14.321 2.240 4.539 1.00 0.00 O ATOM 82 CB ALA A 6 12.775 3.821 6.925 1.00 0.00 C ATOM 0 H ALA A 6 10.705 2.318 6.641 1.00 0.00 H new ATOM 0 HA ALA A 6 12.392 3.903 4.810 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.780 4.233 6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.073 4.623 7.153 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.754 3.082 7.726 1.00 0.00 H new ATOM 105 N LYS A 8 12.838 -0.471 3.468 1.00 0.00 N ATOM 106 CA LYS A 8 12.663 -0.841 2.035 1.00 0.00 C ATOM 107 C LYS A 8 13.175 0.294 1.140 1.00 0.00 C ATOM 108 O LYS A 8 13.662 0.062 0.052 1.00 0.00 O ATOM 109 CB LYS A 8 11.179 -1.099 1.747 1.00 0.00 C ATOM 110 CG LYS A 8 10.825 -2.538 2.134 1.00 0.00 C ATOM 111 CD LYS A 8 11.294 -3.498 1.038 1.00 0.00 C ATOM 112 CE LYS A 8 10.142 -3.775 0.070 1.00 0.00 C ATOM 113 NZ LYS A 8 10.609 -4.694 -1.008 1.00 0.00 N1+ ATOM 0 HA LYS A 8 13.233 -1.746 1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.562 -0.398 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.969 -0.933 0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.296 -2.796 3.083 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.748 -2.632 2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.138 -3.067 0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.641 -4.431 1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.303 -4.221 0.604 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.784 -2.841 -0.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.826 -4.883 -1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.397 -4.252 -1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.930 -5.589 -0.586 1.00 0.00 H new ATOM 127 N ALA A 9 13.076 1.520 1.587 1.00 0.00 N ATOM 128 CA ALA A 9 13.563 2.656 0.757 1.00 0.00 C ATOM 129 C ALA A 9 15.093 2.664 0.759 1.00 0.00 C ATOM 130 O ALA A 9 15.725 2.733 -0.276 1.00 0.00 O ATOM 131 CB ALA A 9 13.047 3.972 1.342 1.00 0.00 C ATOM 0 H ALA A 9 12.679 1.780 2.490 1.00 0.00 H new ATOM 0 HA ALA A 9 13.199 2.545 -0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.403 4.804 0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.957 3.966 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.413 4.085 2.363 1.00 0.00 H new ATOM 137 N ALA A 10 15.692 2.593 1.917 1.00 0.00 N ATOM 138 CA ALA A 10 17.181 2.595 1.989 1.00 0.00 C ATOM 139 C ALA A 10 17.728 1.404 1.201 1.00 0.00 C ATOM 140 O ALA A 10 18.753 1.492 0.553 1.00 0.00 O ATOM 141 CB ALA A 10 17.622 2.487 3.451 1.00 0.00 C ATOM 0 H ALA A 10 15.214 2.534 2.816 1.00 0.00 H new ATOM 0 HA ALA A 10 17.566 3.522 1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.711 2.488 3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.230 3.335 4.013 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.239 1.560 3.879 1.00 0.00 H new ATOM 164 N PHE A 12 16.213 -0.285 -1.457 1.00 0.00 N ATOM 165 CA PHE A 12 16.071 -0.016 -2.938 1.00 0.00 C ATOM 166 C PHE A 12 17.267 0.837 -3.355 1.00 0.00 C ATOM 167 O PHE A 12 17.750 0.749 -4.467 1.00 0.00 O ATOM 168 CB PHE A 12 14.758 0.733 -3.304 1.00 0.00 C ATOM 169 CG PHE A 12 14.808 1.122 -4.783 1.00 0.00 C ATOM 170 CD1 PHE A 12 15.625 2.188 -5.212 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.040 0.421 -5.732 1.00 0.00 C ATOM 172 CE1 PHE A 12 15.667 2.540 -6.567 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.090 0.780 -7.084 1.00 0.00 C ATOM 174 CZ PHE A 12 14.901 1.838 -7.500 1.00 0.00 C ATOM 0 HA PHE A 12 16.035 -0.972 -3.460 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.894 0.097 -3.110 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.645 1.622 -2.684 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.219 2.734 -4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.410 -0.397 -5.416 1.00 0.00 H new ATOM 0 HE1 PHE A 12 16.294 3.357 -6.891 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.500 0.237 -7.807 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.936 2.113 -8.544 1.00 0.00 H new ATOM 184 N ALA A 13 17.764 1.650 -2.458 1.00 0.00 N ATOM 185 CA ALA A 13 18.952 2.493 -2.801 1.00 0.00 C ATOM 186 C ALA A 13 20.110 1.570 -3.186 1.00 0.00 C ATOM 187 O ALA A 13 20.660 1.667 -4.266 1.00 0.00 O ATOM 188 CB ALA A 13 19.369 3.358 -1.602 1.00 0.00 C ATOM 0 H ALA A 13 17.404 1.767 -1.511 1.00 0.00 H new ATOM 0 HA ALA A 13 18.696 3.153 -3.630 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.234 3.963 -1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.543 4.012 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.626 2.714 -0.761 1.00 0.00 H new ATOM 194 N ARG A 14 20.484 0.667 -2.315 1.00 0.00 N ATOM 195 CA ARG A 14 21.600 -0.263 -2.645 1.00 0.00 C ATOM 196 C ARG A 14 21.393 -0.817 -4.058 1.00 0.00 C ATOM 197 O ARG A 14 22.312 -0.873 -4.848 1.00 0.00 O ATOM 198 CB ARG A 14 21.615 -1.419 -1.639 1.00 0.00 C ATOM 199 CG ARG A 14 21.841 -0.873 -0.227 1.00 0.00 C ATOM 200 CD ARG A 14 23.221 -0.217 -0.143 1.00 0.00 C ATOM 201 NE ARG A 14 23.643 -0.127 1.284 1.00 0.00 N ATOM 202 CZ ARG A 14 23.854 -1.216 1.972 1.00 0.00 C ATOM 203 NH1 ARG A 14 22.910 -1.700 2.733 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 25.009 -1.821 1.899 1.00 0.00 N ATOM 0 H ARG A 14 20.065 0.536 -1.394 1.00 0.00 H new ATOM 0 HA ARG A 14 22.549 0.271 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.671 -1.963 -1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.403 -2.127 -1.896 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.067 -0.147 0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.766 -1.680 0.502 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.947 -0.798 -0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.190 0.778 -0.588 1.00 0.00 H new ATOM 0 HE ARG A 14 23.767 0.785 1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.008 -1.227 2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.074 -2.551 3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 14 25.746 -1.443 1.304 1.00 0.00 H new ATOM 0 HH22 ARG A 14 25.174 -2.672 2.437 1.00 0.00 H new ATOM 235 N LEU A 16 19.620 0.557 -6.409 1.00 0.00 N ATOM 236 CA LEU A 16 19.709 1.712 -7.346 1.00 0.00 C ATOM 237 C LEU A 16 21.154 1.861 -7.823 1.00 0.00 C ATOM 238 O LEU A 16 21.411 2.156 -8.974 1.00 0.00 O ATOM 239 CB LEU A 16 19.271 2.988 -6.618 1.00 0.00 C ATOM 240 CG LEU A 16 19.186 4.149 -7.613 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.409 5.308 -6.980 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.596 4.624 -7.978 1.00 0.00 C ATOM 0 HA LEU A 16 19.059 1.544 -8.205 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.302 2.832 -6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.980 3.227 -5.825 1.00 0.00 H new ATOM 0 HG LEU A 16 18.674 3.812 -8.514 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.348 6.135 -7.688 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.403 4.975 -6.724 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.922 5.640 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.530 5.450 -8.686 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.112 4.958 -7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.151 3.802 -8.430 1.00 0.00 H new ATOM 254 N ALA A 17 22.100 1.661 -6.948 1.00 0.00 N ATOM 255 CA ALA A 17 23.529 1.792 -7.349 1.00 0.00 C ATOM 256 C ALA A 17 23.926 0.609 -8.233 1.00 0.00 C ATOM 257 O ALA A 17 24.808 0.708 -9.062 1.00 0.00 O ATOM 258 CB ALA A 17 24.407 1.807 -6.096 1.00 0.00 C ATOM 0 H ALA A 17 21.945 1.412 -5.971 1.00 0.00 H new ATOM 0 HA ALA A 17 23.666 2.720 -7.905 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.453 1.903 -6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.127 2.651 -5.465 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.267 0.878 -5.543 1.00 0.00 H new ATOM 264 N ASN A 18 23.282 -0.513 -8.062 1.00 0.00 N ATOM 265 CA ASN A 18 23.628 -1.704 -8.897 1.00 0.00 C ATOM 266 C ASN A 18 22.899 -1.616 -10.240 1.00 0.00 C ATOM 267 O ASN A 18 22.952 -2.523 -11.046 1.00 0.00 O ATOM 268 CB ASN A 18 23.208 -2.988 -8.175 1.00 0.00 C ATOM 269 CG ASN A 18 23.257 -2.760 -6.663 1.00 0.00 C ATOM 270 OD1 ASN A 18 22.696 -3.525 -5.903 1.00 0.00 O ATOM 271 ND2 ASN A 18 23.916 -1.737 -6.192 1.00 0.00 N ATOM 0 H ASN A 18 22.534 -0.659 -7.384 1.00 0.00 H new ATOM 0 HA ASN A 18 24.705 -1.721 -9.064 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.201 -3.276 -8.478 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.871 -3.808 -8.452 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.961 -1.579 -5.185 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.386 -1.096 -6.830 1.00 0.00 H new ATOM 278 N TYR A 19 22.221 -0.529 -10.489 1.00 0.00 N ATOM 279 CA TYR A 19 21.494 -0.386 -11.778 1.00 0.00 C ATOM 280 C TYR A 19 22.433 0.220 -12.826 1.00 0.00 C ATOM 281 O TYR A 19 22.339 -0.087 -13.998 1.00 0.00 O ATOM 282 CB TYR A 19 20.287 0.532 -11.575 1.00 0.00 C ATOM 283 CG TYR A 19 19.933 1.188 -12.885 1.00 0.00 C ATOM 284 CD1 TYR A 19 19.768 0.406 -14.033 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.775 2.576 -12.952 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.444 1.013 -15.251 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.450 3.185 -14.170 1.00 0.00 C ATOM 288 CZ TYR A 19 19.284 2.403 -15.320 1.00 0.00 C ATOM 289 OH TYR A 19 18.964 3.002 -16.522 1.00 0.00 O ATOM 0 H TYR A 19 22.140 0.265 -9.854 1.00 0.00 H new ATOM 0 HA TYR A 19 21.154 -1.363 -12.121 1.00 0.00 H new ATOM 0 HB2 TYR A 19 19.439 -0.041 -11.201 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.514 1.290 -10.825 1.00 0.00 H new ATOM 0 HD1 TYR A 19 19.891 -0.666 -13.979 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.904 3.178 -12.064 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.317 0.410 -16.138 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.327 4.257 -14.223 1.00 0.00 H new ATOM 0 HH TYR A 19 18.889 3.971 -16.395 1.00 0.00 H new