USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -4.56 X(o=-4.6,f=-5!) USER MOD Single : A 23 ASN : amide:sc= -0.226 X(o=-0.23,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.968 5.302 0.867 1.00 0.00 N ATOM 30 CA ASP A 12 -2.418 4.101 1.466 1.00 0.00 C ATOM 31 C ASP A 12 -1.726 3.287 0.431 1.00 0.00 C ATOM 32 O ASP A 12 -0.663 2.767 0.675 1.00 0.00 O ATOM 33 CB ASP A 12 -3.478 3.258 2.154 1.00 0.00 C ATOM 34 CG ASP A 12 -2.893 1.996 2.752 1.00 0.00 C ATOM 35 OD1 ASP A 12 -2.257 2.072 3.819 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.056 0.910 2.167 1.00 0.00 O ATOM 0 HA ASP A 12 -1.707 4.420 2.228 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.956 3.844 2.939 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.255 2.994 1.436 1.00 0.00 H new ATOM 41 N TYR A 13 -2.325 3.212 -0.747 1.00 0.00 N ATOM 42 CA TYR A 13 -1.748 2.488 -1.853 1.00 0.00 C ATOM 43 C TYR A 13 -0.422 3.051 -2.212 1.00 0.00 C ATOM 44 O TYR A 13 0.543 2.322 -2.352 1.00 0.00 O ATOM 45 CB TYR A 13 -2.638 2.551 -3.081 1.00 0.00 C ATOM 46 CG TYR A 13 -2.016 1.883 -4.293 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.397 2.626 -5.309 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.049 0.514 -4.417 1.00 0.00 C ATOM 49 CE1 TYR A 13 -0.846 2.000 -6.403 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.493 -0.122 -5.510 1.00 0.00 C ATOM 51 CZ TYR A 13 -0.897 0.624 -6.500 1.00 0.00 C ATOM 52 OH TYR A 13 -0.348 -0.008 -7.593 1.00 0.00 O ATOM 0 H TYR A 13 -3.221 3.652 -0.956 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.643 1.451 -1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.592 2.073 -2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.852 3.594 -3.316 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.352 3.702 -5.231 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.519 -0.076 -3.644 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.376 2.582 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.526 -1.199 -5.587 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.468 -0.977 -7.505 1.00 0.00 H new ATOM 62 N LEU A 14 -0.391 4.342 -2.346 1.00 0.00 N ATOM 63 CA LEU A 14 0.768 5.053 -2.779 1.00 0.00 C ATOM 64 C LEU A 14 1.912 4.844 -1.791 1.00 0.00 C ATOM 65 O LEU A 14 3.037 4.550 -2.179 1.00 0.00 O ATOM 66 CB LEU A 14 0.398 6.505 -2.895 1.00 0.00 C ATOM 67 CG LEU A 14 1.215 7.353 -3.855 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.072 6.812 -5.270 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.752 8.794 -3.799 1.00 0.00 C ATOM 0 H LEU A 14 -1.192 4.943 -2.152 1.00 0.00 H new ATOM 0 HA LEU A 14 1.110 4.686 -3.747 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.648 6.564 -3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.469 6.952 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 14 2.264 7.311 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.660 7.424 -5.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.430 5.783 -5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.024 6.841 -5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.344 9.393 -4.491 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.300 8.849 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.878 9.178 -2.787 1.00 0.00 H new ATOM 81 N SER A 15 1.603 4.938 -0.533 1.00 0.00 N ATOM 82 CA SER A 15 2.590 4.717 0.505 1.00 0.00 C ATOM 83 C SER A 15 3.014 3.214 0.545 1.00 0.00 C ATOM 84 O SER A 15 4.205 2.889 0.714 1.00 0.00 O ATOM 85 CB SER A 15 2.017 5.179 1.860 1.00 0.00 C ATOM 86 OG SER A 15 2.988 5.152 2.898 1.00 0.00 O ATOM 0 H SER A 15 0.671 5.168 -0.189 1.00 0.00 H new ATOM 0 HA SER A 15 3.485 5.301 0.290 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.625 6.191 1.759 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.179 4.538 2.134 1.00 0.00 H new ATOM 0 HG SER A 15 2.579 5.454 3.736 1.00 0.00 H new ATOM 92 N ASP A 16 2.045 2.330 0.318 1.00 0.00 N ATOM 93 CA ASP A 16 2.231 0.864 0.380 1.00 0.00 C ATOM 94 C ASP A 16 3.123 0.396 -0.701 1.00 0.00 C ATOM 95 O ASP A 16 4.158 -0.220 -0.461 1.00 0.00 O ATOM 96 CB ASP A 16 0.915 0.141 0.127 1.00 0.00 C ATOM 97 CG ASP A 16 0.953 -1.344 0.440 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.586 -1.735 1.558 1.00 0.00 O ATOM 99 OD2 ASP A 16 1.306 -2.151 -0.449 1.00 0.00 O ATOM 0 H ASP A 16 1.092 2.606 0.082 1.00 0.00 H new ATOM 0 HA ASP A 16 2.638 0.654 1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.135 0.608 0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.635 0.274 -0.918 1.00 0.00 H new ATOM 104 N HIS A 17 2.728 0.685 -1.912 1.00 0.00 N ATOM 105 CA HIS A 17 3.405 0.134 -3.016 1.00 0.00 C ATOM 106 C HIS A 17 4.786 0.723 -3.128 1.00 0.00 C ATOM 107 O HIS A 17 5.663 0.091 -3.608 1.00 0.00 O ATOM 108 CB HIS A 17 2.620 0.230 -4.344 1.00 0.00 C ATOM 109 CG HIS A 17 2.613 1.578 -5.016 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.538 1.742 -6.366 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.636 2.818 -4.498 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.502 3.039 -6.621 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.560 3.747 -5.518 1.00 0.00 N ATOM 0 H HIS A 17 1.944 1.296 -2.141 1.00 0.00 H new ATOM 0 HA HIS A 17 3.496 -0.936 -2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.035 -0.498 -5.041 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.588 -0.063 -4.154 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.514 0.994 -7.060 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.704 3.052 -3.446 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.433 3.462 -7.612 1.00 0.00 H new ATOM 121 N LEU A 18 4.946 1.955 -2.643 1.00 0.00 N ATOM 122 CA LEU A 18 6.215 2.618 -2.641 1.00 0.00 C ATOM 123 C LEU A 18 7.180 1.869 -1.741 1.00 0.00 C ATOM 124 O LEU A 18 8.314 1.572 -2.155 1.00 0.00 O ATOM 125 CB LEU A 18 6.018 4.086 -2.194 1.00 0.00 C ATOM 126 CG LEU A 18 7.241 5.027 -2.107 1.00 0.00 C ATOM 127 CD1 LEU A 18 8.053 4.715 -0.883 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.105 4.920 -3.361 1.00 0.00 C ATOM 0 H LEU A 18 4.187 2.507 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 18 6.645 2.627 -3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.303 4.542 -2.879 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.550 4.067 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 18 6.876 6.052 -2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.911 5.386 -0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.437 4.849 0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.401 3.683 -0.931 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.958 5.592 -3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.460 3.895 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.514 5.196 -4.235 1.00 0.00 H new ATOM 140 N TRP A 19 6.731 1.534 -0.515 1.00 0.00 N ATOM 141 CA TRP A 19 7.603 0.861 0.424 1.00 0.00 C ATOM 142 C TRP A 19 7.995 -0.466 -0.178 1.00 0.00 C ATOM 143 O TRP A 19 9.170 -0.861 -0.178 1.00 0.00 O ATOM 144 CB TRP A 19 6.953 0.684 1.870 1.00 0.00 C ATOM 145 CG TRP A 19 6.255 -0.649 2.165 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.931 -0.852 2.310 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.871 -1.945 2.348 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.672 -2.185 2.535 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.856 -2.869 2.563 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.181 -2.395 2.328 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.122 -4.220 2.755 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.436 -3.724 2.514 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.415 -4.621 2.723 1.00 0.00 C ATOM 0 H TRP A 19 5.789 1.720 -0.172 1.00 0.00 H new ATOM 0 HA TRP A 19 8.485 1.479 0.590 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.738 0.826 2.613 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.228 1.485 2.015 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.179 -0.078 2.257 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.747 -2.596 2.661 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.993 -1.702 2.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.323 -4.927 2.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.457 -4.076 2.497 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.649 -5.666 2.864 1.00 0.00 H new ATOM 164 N ARG A 20 7.009 -1.127 -0.743 1.00 0.00 N ATOM 165 CA ARG A 20 7.179 -2.436 -1.259 1.00 0.00 C ATOM 166 C ARG A 20 8.034 -2.419 -2.517 1.00 0.00 C ATOM 167 O ARG A 20 8.724 -3.360 -2.797 1.00 0.00 O ATOM 168 CB ARG A 20 5.837 -3.061 -1.549 1.00 0.00 C ATOM 169 CG ARG A 20 5.892 -4.559 -1.661 1.00 0.00 C ATOM 170 CD ARG A 20 5.253 -5.195 -0.458 1.00 0.00 C ATOM 171 NE ARG A 20 3.890 -4.698 -0.243 1.00 0.00 N ATOM 172 CZ ARG A 20 3.070 -5.098 0.725 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.414 -6.100 1.526 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.909 -4.490 0.888 1.00 0.00 N ATOM 0 H ARG A 20 6.066 -0.754 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 20 7.693 -3.034 -0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.138 -2.788 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.445 -2.648 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.379 -4.882 -2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.928 -4.886 -1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.230 -6.277 -0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.858 -4.992 0.426 1.00 0.00 H new ATOM 0 HE ARG A 20 3.543 -3.988 -0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.312 -6.568 1.401 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.780 -6.402 2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.646 -3.719 0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.275 -4.791 1.628 1.00 0.00 H new ATOM 188 N ALA A 21 7.958 -1.341 -3.261 1.00 0.00 N ATOM 189 CA ALA A 21 8.701 -1.173 -4.492 1.00 0.00 C ATOM 190 C ALA A 21 10.173 -0.974 -4.204 1.00 0.00 C ATOM 191 O ALA A 21 11.022 -1.507 -4.905 1.00 0.00 O ATOM 192 CB ALA A 21 8.137 -0.010 -5.316 1.00 0.00 C ATOM 0 H ALA A 21 7.369 -0.542 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 21 8.593 -2.082 -5.083 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.712 0.096 -6.236 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.094 -0.210 -5.561 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.204 0.912 -4.738 1.00 0.00 H new ATOM 198 N LEU A 22 10.480 -0.238 -3.139 1.00 0.00 N ATOM 199 CA LEU A 22 11.871 -0.014 -2.773 1.00 0.00 C ATOM 200 C LEU A 22 12.442 -1.303 -2.167 1.00 0.00 C ATOM 201 O LEU A 22 13.642 -1.570 -2.238 1.00 0.00 O ATOM 202 CB LEU A 22 12.006 1.197 -1.802 1.00 0.00 C ATOM 203 CG LEU A 22 11.722 0.966 -0.310 1.00 0.00 C ATOM 204 CD1 LEU A 22 13.010 0.651 0.446 1.00 0.00 C ATOM 205 CD2 LEU A 22 11.010 2.149 0.311 1.00 0.00 C ATOM 0 H LEU A 22 9.796 0.205 -2.525 1.00 0.00 H new ATOM 0 HA LEU A 22 12.448 0.237 -3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.021 1.584 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.334 1.981 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 22 11.059 0.105 -0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.783 0.491 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.464 -0.249 0.032 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.704 1.486 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.826 1.950 1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.631 3.040 0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.060 2.311 -0.199 1.00 0.00 H new ATOM 217 N ASN A 23 11.560 -2.101 -1.587 1.00 0.00 N ATOM 218 CA ASN A 23 11.942 -3.379 -0.973 1.00 0.00 C ATOM 219 C ASN A 23 11.810 -4.555 -1.923 1.00 0.00 C ATOM 220 O ASN A 23 12.131 -5.693 -1.554 1.00 0.00 O ATOM 221 CB ASN A 23 11.159 -3.662 0.328 1.00 0.00 C ATOM 222 CG ASN A 23 11.659 -2.849 1.501 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.526 -3.287 2.246 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.133 -1.672 1.684 1.00 0.00 N ATOM 0 H ASN A 23 10.564 -1.890 -1.524 1.00 0.00 H new ATOM 0 HA ASN A 23 12.997 -3.270 -0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.103 -3.446 0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.234 -4.723 0.568 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.442 -1.091 2.463 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.412 -1.331 1.048 1.00 0.00 H new ATOM 231 N ALA A 24 11.358 -4.298 -3.129 1.00 0.00 N ATOM 232 CA ALA A 24 11.148 -5.329 -4.121 1.00 0.00 C ATOM 233 C ALA A 24 10.955 -4.683 -5.489 1.00 0.00 C ATOM 234 O ALA A 24 9.808 -4.341 -5.861 1.00 0.00 O ATOM 235 CB ALA A 24 9.942 -6.210 -3.744 1.00 0.00 C ATOM 236 OXT ALA A 24 11.955 -4.486 -6.200 1.00 0.00 O ATOM 0 H ALA A 24 11.124 -3.359 -3.452 1.00 0.00 H new ATOM 0 HA ALA A 24 12.024 -5.976 -4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 24 9.802 -6.979 -4.504 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.124 -6.682 -2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.046 -5.593 -3.683 1.00 0.00 H new