USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.72 K(o=-1.7,f=-2.6!) USER MOD Single : A 10 HIS : no HE2:sc= -0.263 K(o=-0.26,f=-1.5) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 115:sc= -0.119 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.561 -5.877 6.759 1.00 0.00 N ATOM 2 CA GLU A 1 3.198 -4.980 5.760 1.00 0.00 C ATOM 3 C GLU A 1 3.723 -5.818 4.590 1.00 0.00 C ATOM 4 O GLU A 1 4.471 -6.759 4.773 1.00 0.00 O ATOM 5 CB GLU A 1 4.367 -4.201 6.419 1.00 0.00 C ATOM 6 CG GLU A 1 5.123 -3.331 5.374 1.00 0.00 C ATOM 7 CD GLU A 1 4.145 -2.403 4.628 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.686 -1.472 5.268 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.913 -2.681 3.462 1.00 0.00 O ATOM 0 H1 GLU A 1 2.203 -5.311 7.555 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.771 -6.387 6.314 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.262 -6.561 7.108 1.00 0.00 H new ATOM 0 HA GLU A 1 2.462 -4.265 5.393 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.980 -3.564 7.215 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.061 -4.903 6.881 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.887 -2.736 5.874 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.637 -3.975 4.660 1.00 0.00 H new ATOM 18 N CYS A 2 3.297 -5.427 3.419 1.00 0.00 N ATOM 19 CA CYS A 2 3.703 -6.121 2.157 1.00 0.00 C ATOM 20 C CYS A 2 3.251 -5.272 0.996 1.00 0.00 C ATOM 21 O CYS A 2 3.975 -4.916 0.086 1.00 0.00 O ATOM 22 CB CYS A 2 2.999 -7.492 1.950 1.00 0.00 C ATOM 23 SG CYS A 2 1.200 -7.559 1.656 1.00 0.00 S ATOM 0 H CYS A 2 2.669 -4.636 3.279 1.00 0.00 H new ATOM 0 HA CYS A 2 4.780 -6.274 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.484 -7.981 1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.206 -8.099 2.831 1.00 0.00 H new ATOM 28 N CYS A 3 1.990 -5.006 1.150 1.00 0.00 N ATOM 29 CA CYS A 3 1.192 -4.220 0.205 1.00 0.00 C ATOM 30 C CYS A 3 0.687 -2.926 0.850 1.00 0.00 C ATOM 31 O CYS A 3 -0.145 -2.248 0.280 1.00 0.00 O ATOM 32 CB CYS A 3 0.139 -5.239 -0.180 1.00 0.00 C ATOM 33 SG CYS A 3 0.729 -6.963 -0.231 1.00 0.00 S ATOM 0 H CYS A 3 1.454 -5.331 1.955 1.00 0.00 H new ATOM 0 HA CYS A 3 1.710 -3.828 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.687 -5.173 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.260 -4.977 -1.160 1.00 0.00 H new ATOM 38 N ASN A 4 1.212 -2.631 2.018 1.00 0.00 N ATOM 39 CA ASN A 4 0.819 -1.400 2.760 1.00 0.00 C ATOM 40 C ASN A 4 1.980 -0.389 3.008 1.00 0.00 C ATOM 41 O ASN A 4 1.945 0.334 3.987 1.00 0.00 O ATOM 42 CB ASN A 4 0.202 -1.919 4.071 1.00 0.00 C ATOM 43 CG ASN A 4 -0.603 -0.850 4.813 1.00 0.00 C ATOM 44 OD1 ASN A 4 -1.697 -0.490 4.426 1.00 0.00 O ATOM 45 ND2 ASN A 4 -0.095 -0.321 5.892 1.00 0.00 N ATOM 0 H ASN A 4 1.909 -3.206 2.492 1.00 0.00 H new ATOM 0 HA ASN A 4 0.120 -0.807 2.170 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.446 -2.767 3.851 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.997 -2.285 4.721 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.616 0.390 6.405 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.823 -0.619 6.222 1.00 0.00 H new ATOM 52 N PRO A 5 2.967 -0.338 2.137 1.00 0.00 N ATOM 53 CA PRO A 5 4.220 0.446 2.350 1.00 0.00 C ATOM 54 C PRO A 5 3.962 1.949 2.173 1.00 0.00 C ATOM 55 O PRO A 5 3.901 2.695 3.131 1.00 0.00 O ATOM 56 CB PRO A 5 5.196 -0.101 1.327 1.00 0.00 C ATOM 57 CG PRO A 5 4.313 -0.663 0.201 1.00 0.00 C ATOM 58 CD PRO A 5 2.999 -1.038 0.821 1.00 0.00 C ATOM 0 HA PRO A 5 4.614 0.345 3.361 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.860 0.680 0.956 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.828 -0.877 1.759 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.171 0.079 -0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.783 -1.531 -0.261 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.165 -0.728 0.191 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.919 -2.118 0.948 1.00 0.00 H new ATOM 66 N ALA A 6 3.816 2.322 0.925 1.00 0.00 N ATOM 67 CA ALA A 6 3.561 3.728 0.526 1.00 0.00 C ATOM 68 C ALA A 6 2.059 4.016 0.491 1.00 0.00 C ATOM 69 O ALA A 6 1.568 4.848 -0.247 1.00 0.00 O ATOM 70 CB ALA A 6 4.201 3.956 -0.856 1.00 0.00 C ATOM 0 H ALA A 6 3.867 1.675 0.138 1.00 0.00 H new ATOM 0 HA ALA A 6 4.001 4.410 1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.027 4.984 -1.172 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.274 3.772 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.756 3.274 -1.580 1.00 0.00 H new ATOM 76 N CYS A 7 1.398 3.275 1.333 1.00 0.00 N ATOM 77 CA CYS A 7 -0.067 3.342 1.511 1.00 0.00 C ATOM 78 C CYS A 7 -0.387 2.544 2.778 1.00 0.00 C ATOM 79 O CYS A 7 -0.818 1.408 2.733 1.00 0.00 O ATOM 80 CB CYS A 7 -0.747 2.740 0.259 1.00 0.00 C ATOM 81 SG CYS A 7 -2.549 2.576 0.290 1.00 0.00 S ATOM 0 H CYS A 7 1.848 2.587 1.937 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.433 4.363 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.479 3.356 -0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.321 1.751 0.087 1.00 0.00 H new ATOM 86 N GLY A 8 -0.144 3.208 3.878 1.00 0.00 N ATOM 87 CA GLY A 8 -0.381 2.624 5.231 1.00 0.00 C ATOM 88 C GLY A 8 -0.619 3.747 6.238 1.00 0.00 C ATOM 89 O GLY A 8 0.024 3.804 7.269 1.00 0.00 O ATOM 0 H GLY A 8 0.220 4.161 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.242 1.957 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.477 2.025 5.535 1.00 0.00 H new ATOM 93 N ARG A 9 -1.544 4.607 5.897 1.00 0.00 N ATOM 94 CA ARG A 9 -1.889 5.763 6.781 1.00 0.00 C ATOM 95 C ARG A 9 -3.353 6.166 6.564 1.00 0.00 C ATOM 96 O ARG A 9 -4.204 5.872 7.381 1.00 0.00 O ATOM 97 CB ARG A 9 -0.929 6.937 6.439 1.00 0.00 C ATOM 98 CG ARG A 9 -1.277 8.184 7.287 1.00 0.00 C ATOM 99 CD ARG A 9 -0.358 9.345 6.883 1.00 0.00 C ATOM 100 NE ARG A 9 -0.767 10.548 7.671 1.00 0.00 N ATOM 101 CZ ARG A 9 -0.376 11.754 7.338 1.00 0.00 C ATOM 102 NH1 ARG A 9 0.394 11.942 6.299 1.00 0.00 N ATOM 103 NH2 ARG A 9 -0.778 12.752 8.075 1.00 0.00 N ATOM 0 H ARG A 9 -2.082 4.557 5.032 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.772 5.493 7.831 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.102 6.638 6.627 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.003 7.178 5.379 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.320 8.461 7.136 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.157 7.962 8.347 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.684 9.094 7.082 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.440 9.543 5.814 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.365 10.427 8.488 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.697 11.146 5.738 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.692 12.885 6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.378 12.581 8.882 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.493 13.704 7.844 1.00 0.00 H new ATOM 117 N HIS A 10 -3.595 6.828 5.462 1.00 0.00 N ATOM 118 CA HIS A 10 -4.972 7.286 5.122 1.00 0.00 C ATOM 119 C HIS A 10 -5.765 6.120 4.524 1.00 0.00 C ATOM 120 O HIS A 10 -6.536 5.480 5.214 1.00 0.00 O ATOM 121 CB HIS A 10 -4.844 8.452 4.126 1.00 0.00 C ATOM 122 CG HIS A 10 -4.094 9.607 4.803 1.00 0.00 C ATOM 123 ND1 HIS A 10 -4.428 10.157 5.924 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.957 10.294 4.413 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.588 11.098 6.216 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.656 11.218 5.303 1.00 0.00 N ATOM 0 H HIS A 10 -2.884 7.074 4.773 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.508 7.626 6.008 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.309 8.128 3.233 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.832 8.782 3.804 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -5.232 9.890 6.493 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.398 10.101 3.510 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.648 11.710 7.104 1.00 0.00 H new ATOM 134 N TYR A 11 -5.545 5.884 3.255 1.00 0.00 N ATOM 135 CA TYR A 11 -6.232 4.786 2.523 1.00 0.00 C ATOM 136 C TYR A 11 -5.901 3.461 3.206 1.00 0.00 C ATOM 137 O TYR A 11 -6.756 2.635 3.456 1.00 0.00 O ATOM 138 CB TYR A 11 -5.733 4.768 1.076 1.00 0.00 C ATOM 139 CG TYR A 11 -6.494 3.701 0.268 1.00 0.00 C ATOM 140 CD1 TYR A 11 -6.043 2.393 0.234 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.637 4.030 -0.433 1.00 0.00 C ATOM 142 CE1 TYR A 11 -6.722 1.435 -0.487 1.00 0.00 C ATOM 143 CE2 TYR A 11 -8.317 3.070 -1.155 1.00 0.00 C ATOM 144 CZ TYR A 11 -7.864 1.767 -1.186 1.00 0.00 C ATOM 145 OH TYR A 11 -8.544 0.808 -1.907 1.00 0.00 O ATOM 0 H TYR A 11 -4.897 6.426 2.683 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.311 4.938 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.874 5.749 0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.664 4.558 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.150 2.121 0.778 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -8.002 5.046 -0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.358 0.418 -0.505 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.210 3.341 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.325 1.215 -2.337 1.00 0.00 H new ATOM 155 N SER A 12 -4.624 3.350 3.468 1.00 0.00 N ATOM 156 CA SER A 12 -4.034 2.148 4.133 1.00 0.00 C ATOM 157 C SER A 12 -4.386 0.867 3.362 1.00 0.00 C ATOM 158 O SER A 12 -5.343 0.179 3.663 1.00 0.00 O ATOM 159 CB SER A 12 -4.560 2.070 5.588 1.00 0.00 C ATOM 160 OG SER A 12 -4.128 3.291 6.171 1.00 0.00 O ATOM 0 H SER A 12 -3.940 4.072 3.239 1.00 0.00 H new ATOM 0 HA SER A 12 -2.948 2.239 4.141 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.646 1.975 5.616 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.151 1.208 6.115 1.00 0.00 H new ATOM 0 HG SER A 12 -4.908 3.835 6.407 1.00 0.00 H new ATOM 166 N CYS A 13 -3.572 0.603 2.373 1.00 0.00 N ATOM 167 CA CYS A 13 -3.739 -0.594 1.501 1.00 0.00 C ATOM 168 C CYS A 13 -3.534 -1.899 2.289 1.00 0.00 C ATOM 169 O CYS A 13 -4.453 -2.449 2.861 1.00 0.00 O ATOM 170 CB CYS A 13 -2.723 -0.457 0.362 1.00 0.00 C ATOM 171 SG CYS A 13 -2.926 0.916 -0.800 1.00 0.00 S ATOM 0 H CYS A 13 -2.773 1.188 2.128 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.754 -0.643 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.732 -0.373 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.737 -1.384 -0.211 1.00 0.00 H new HETATM 176 N NH2 A 14 -2.345 -2.430 2.346 1.00 0.00 N TER 179 NH2 A 14