USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.555 (180deg=-0.555) USER MOD Single : A 29 ASN : amide:sc= -0.4 K(o=-0.4,f=-4.5!) USER MOD Single : A 34 GLN : amide:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 -0.658 1.870 -3.922 1.00 0.00 C HETATM 2 O ACE A 24 -0.295 2.376 -4.966 1.00 0.00 O HETATM 3 CH3 ACE A 24 -1.642 0.703 -3.932 1.00 0.00 C HETATM 0 H1 ACE A 24 -1.181 -0.166 -3.462 1.00 0.00 H new HETATM 0 H2 ACE A 24 -2.540 0.980 -3.380 1.00 0.00 H new HETATM 0 H3 ACE A 24 -1.909 0.461 -4.961 1.00 0.00 H new ATOM 7 N ARG A 25 -0.243 2.280 -2.752 1.00 0.00 N ATOM 8 CA ARG A 25 0.722 3.419 -2.648 1.00 0.00 C ATOM 9 C ARG A 25 2.003 2.878 -2.005 1.00 0.00 C ATOM 10 O ARG A 25 2.222 2.992 -0.814 1.00 0.00 O ATOM 11 CB ARG A 25 0.071 4.542 -1.788 1.00 0.00 C ATOM 12 CG ARG A 25 0.935 5.823 -1.907 1.00 0.00 C ATOM 13 CD ARG A 25 0.161 7.042 -1.353 1.00 0.00 C ATOM 14 NE ARG A 25 0.808 8.286 -1.902 1.00 0.00 N ATOM 15 CZ ARG A 25 0.598 8.672 -3.137 1.00 0.00 C ATOM 16 NH1 ARG A 25 -0.161 7.931 -3.892 1.00 0.00 N ATOM 17 NH2 ARG A 25 1.158 9.763 -3.572 1.00 0.00 N ATOM 0 H ARG A 25 -0.530 1.875 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 25 0.967 3.843 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.945 4.739 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.002 4.228 -0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.867 5.694 -1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.201 5.995 -2.950 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.887 6.995 -1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.186 7.047 -0.263 1.00 0.00 H new ATOM 0 HE ARG A 25 1.421 8.838 -1.302 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.574 7.076 -3.518 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.343 8.205 -4.857 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.756 10.311 -2.953 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.999 10.070 -4.532 1.00 0.00 H new ATOM 31 N HIS A 26 2.819 2.294 -2.837 1.00 0.00 N ATOM 32 CA HIS A 26 4.107 1.710 -2.366 1.00 0.00 C ATOM 33 C HIS A 26 5.282 2.650 -2.642 1.00 0.00 C ATOM 34 O HIS A 26 5.195 3.542 -3.462 1.00 0.00 O ATOM 35 CB HIS A 26 4.324 0.378 -3.093 1.00 0.00 C ATOM 36 CG HIS A 26 3.238 -0.613 -2.670 1.00 0.00 C ATOM 37 ND1 HIS A 26 3.259 -1.221 -1.519 1.00 0.00 N ATOM 38 CD2 HIS A 26 2.133 -0.989 -3.391 1.00 0.00 C ATOM 39 CE1 HIS A 26 2.166 -1.936 -1.589 1.00 0.00 C ATOM 40 NE2 HIS A 26 1.449 -1.844 -2.681 1.00 0.00 N ATOM 0 H HIS A 26 2.646 2.195 -3.837 1.00 0.00 H new ATOM 0 HA HIS A 26 4.056 1.557 -1.288 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.293 0.530 -4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.310 -0.022 -2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.873 -0.637 -4.378 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.866 -2.579 -0.775 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.578 -2.319 -2.917 1.00 0.00 H new ATOM 48 N TYR A 27 6.348 2.403 -1.933 1.00 0.00 N ATOM 49 CA TYR A 27 7.601 3.201 -2.049 1.00 0.00 C ATOM 50 C TYR A 27 8.766 2.213 -2.178 1.00 0.00 C ATOM 51 O TYR A 27 8.553 1.039 -2.411 1.00 0.00 O ATOM 52 CB TYR A 27 7.731 4.088 -0.781 1.00 0.00 C ATOM 53 CG TYR A 27 7.374 5.535 -1.141 1.00 0.00 C ATOM 54 CD1 TYR A 27 8.187 6.270 -1.983 1.00 0.00 C ATOM 55 CD2 TYR A 27 6.235 6.122 -0.629 1.00 0.00 C ATOM 56 CE1 TYR A 27 7.868 7.569 -2.307 1.00 0.00 C ATOM 57 CE2 TYR A 27 5.915 7.422 -0.956 1.00 0.00 C ATOM 58 CZ TYR A 27 6.729 8.153 -1.795 1.00 0.00 C ATOM 59 OH TYR A 27 6.398 9.455 -2.110 1.00 0.00 O ATOM 0 H TYR A 27 6.403 1.648 -1.249 1.00 0.00 H new ATOM 0 HA TYR A 27 7.598 3.856 -2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.069 3.722 0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.747 4.038 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.081 5.821 -2.390 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.591 5.560 0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.512 8.133 -2.965 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.020 7.871 -0.552 1.00 0.00 H new ATOM 0 HH TYR A 27 5.562 9.698 -1.660 1.00 0.00 H new ATOM 69 N LYS A 28 9.962 2.710 -2.009 1.00 0.00 N ATOM 70 CA LYS A 28 11.180 1.840 -2.118 1.00 0.00 C ATOM 71 C LYS A 28 11.557 1.333 -0.710 1.00 0.00 C ATOM 72 O LYS A 28 11.604 0.142 -0.462 1.00 0.00 O ATOM 73 CB LYS A 28 12.312 2.713 -2.758 1.00 0.00 C ATOM 74 CG LYS A 28 13.251 1.866 -3.651 1.00 0.00 C ATOM 75 CD LYS A 28 14.166 0.977 -2.828 1.00 0.00 C ATOM 76 CE LYS A 28 15.291 1.811 -2.197 1.00 0.00 C ATOM 77 NZ LYS A 28 15.393 1.312 -0.799 1.00 0.00 N ATOM 0 H LYS A 28 10.154 3.689 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 28 11.011 0.963 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.865 3.510 -3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.893 3.191 -1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.654 1.249 -4.323 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.852 2.527 -4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.593 0.477 -2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.592 0.198 -3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.230 1.679 -2.734 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.056 2.875 -2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.142 1.832 -0.298 1.00 0.00 H new ATOM 89 N ASN A 29 11.819 2.259 0.176 1.00 0.00 N ATOM 90 CA ASN A 29 12.196 1.931 1.590 1.00 0.00 C ATOM 91 C ASN A 29 11.502 0.686 2.146 1.00 0.00 C ATOM 92 O ASN A 29 12.134 -0.224 2.642 1.00 0.00 O ATOM 93 CB ASN A 29 11.875 3.137 2.494 1.00 0.00 C ATOM 94 CG ASN A 29 12.958 3.207 3.579 1.00 0.00 C ATOM 95 OD1 ASN A 29 13.127 2.348 4.420 1.00 0.00 O ATOM 96 ND2 ASN A 29 13.733 4.248 3.582 1.00 0.00 N ATOM 0 H ASN A 29 11.787 3.258 -0.025 1.00 0.00 H new ATOM 0 HA ASN A 29 13.264 1.712 1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.857 4.058 1.911 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.889 3.026 2.944 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.469 4.334 4.283 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.606 4.980 2.883 1.00 0.00 H new ATOM 103 N LEU A 30 10.205 0.710 2.034 1.00 0.00 N ATOM 104 CA LEU A 30 9.351 -0.424 2.519 1.00 0.00 C ATOM 105 C LEU A 30 9.974 -1.773 2.170 1.00 0.00 C ATOM 106 O LEU A 30 10.016 -2.681 2.974 1.00 0.00 O ATOM 107 CB LEU A 30 7.952 -0.347 1.880 1.00 0.00 C ATOM 108 CG LEU A 30 7.103 0.795 2.485 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.684 2.186 2.170 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.668 0.696 1.954 1.00 0.00 C ATOM 0 H LEU A 30 9.684 1.482 1.619 1.00 0.00 H new ATOM 0 HA LEU A 30 9.274 -0.337 3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.052 -0.195 0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.436 -1.297 2.021 1.00 0.00 H new ATOM 0 HG LEU A 30 7.114 0.680 3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.052 2.954 2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.691 2.261 2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.721 2.329 1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.067 1.500 2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.675 0.783 0.868 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.241 -0.266 2.238 1.00 0.00 H new ATOM 122 N ILE A 31 10.467 -1.858 0.968 1.00 0.00 N ATOM 123 CA ILE A 31 11.096 -3.131 0.509 1.00 0.00 C ATOM 124 C ILE A 31 12.461 -3.144 1.169 1.00 0.00 C ATOM 125 O ILE A 31 12.864 -4.093 1.816 1.00 0.00 O ATOM 126 CB ILE A 31 11.193 -3.107 -1.045 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.749 -3.021 -1.628 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.887 -4.403 -1.530 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.789 -2.858 -3.162 1.00 0.00 C ATOM 0 H ILE A 31 10.463 -1.103 0.282 1.00 0.00 H new ATOM 0 HA ILE A 31 10.533 -4.026 0.774 1.00 0.00 H new ATOM 0 HB ILE A 31 11.775 -2.248 -1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.192 -3.921 -1.367 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.221 -2.179 -1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.958 -4.393 -2.618 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.887 -4.462 -1.102 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.305 -5.268 -1.213 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.771 -2.800 -3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.327 -1.945 -3.417 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.297 -3.714 -3.606 1.00 0.00 H new ATOM 141 N GLU A 32 13.110 -2.043 0.955 1.00 0.00 N ATOM 142 CA GLU A 32 14.486 -1.773 1.494 1.00 0.00 C ATOM 143 C GLU A 32 14.608 -2.240 2.969 1.00 0.00 C ATOM 144 O GLU A 32 15.682 -2.580 3.421 1.00 0.00 O ATOM 145 CB GLU A 32 14.745 -0.261 1.392 1.00 0.00 C ATOM 146 CG GLU A 32 16.234 0.108 1.086 1.00 0.00 C ATOM 147 CD GLU A 32 16.336 0.484 -0.403 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.222 0.035 -1.103 1.00 0.00 O ATOM 0 H GLU A 32 12.732 -1.274 0.401 1.00 0.00 H new ATOM 0 HA GLU A 32 15.224 -2.328 0.915 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.110 0.154 0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.449 0.212 2.328 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.556 0.940 1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.889 -0.733 1.312 1.00 0.00 H new ATOM 155 N ARG A 33 13.495 -2.223 3.656 1.00 0.00 N ATOM 156 CA ARG A 33 13.381 -2.627 5.094 1.00 0.00 C ATOM 157 C ARG A 33 13.081 -4.105 5.345 1.00 0.00 C ATOM 158 O ARG A 33 13.437 -4.645 6.374 1.00 0.00 O ATOM 159 CB ARG A 33 12.262 -1.811 5.727 1.00 0.00 C ATOM 160 CG ARG A 33 12.575 -0.319 5.787 1.00 0.00 C ATOM 161 CD ARG A 33 13.675 -0.049 6.809 1.00 0.00 C ATOM 162 NE ARG A 33 13.497 1.373 7.250 1.00 0.00 N ATOM 163 CZ ARG A 33 12.932 1.688 8.389 1.00 0.00 C ATOM 164 NH1 ARG A 33 12.457 0.747 9.160 1.00 0.00 N ATOM 165 NH2 ARG A 33 12.839 2.946 8.712 1.00 0.00 N ATOM 0 H ARG A 33 12.606 -1.927 3.252 1.00 0.00 H new ATOM 0 HA ARG A 33 14.363 -2.442 5.530 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.344 -1.962 5.159 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.077 -2.179 6.736 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.888 0.034 4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.677 0.237 6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.596 -0.732 7.655 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.661 -0.199 6.369 1.00 0.00 H new ATOM 0 HE ARG A 33 13.828 2.122 6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.527 -0.230 8.875 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.016 0.989 10.048 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.202 3.662 8.083 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.403 3.215 9.594 1.00 0.00 H new ATOM 179 N GLN A 34 12.434 -4.712 4.401 1.00 0.00 N ATOM 180 CA GLN A 34 12.075 -6.152 4.541 1.00 0.00 C ATOM 181 C GLN A 34 13.225 -6.993 3.988 1.00 0.00 C ATOM 182 O GLN A 34 13.440 -8.105 4.424 1.00 0.00 O ATOM 183 CB GLN A 34 10.725 -6.319 3.793 1.00 0.00 C ATOM 184 CG GLN A 34 9.739 -5.376 4.560 1.00 0.00 C ATOM 185 CD GLN A 34 8.321 -5.295 3.998 1.00 0.00 C ATOM 186 OE1 GLN A 34 7.561 -4.435 4.387 1.00 0.00 O ATOM 187 NE2 GLN A 34 7.886 -6.132 3.108 1.00 0.00 N ATOM 0 H GLN A 34 12.134 -4.275 3.530 1.00 0.00 H new ATOM 0 HA GLN A 34 11.939 -6.490 5.568 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.813 -6.034 2.745 1.00 0.00 H new ATOM 0 HB3 GLN A 34 10.384 -7.354 3.815 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.680 -5.709 5.596 1.00 0.00 H new ATOM 0 HG3 GLN A 34 10.162 -4.372 4.572 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.499 -6.869 2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.931 -6.054 2.758 1.00 0.00 H new ATOM 196 N ARG A 35 13.952 -6.452 3.044 1.00 0.00 N ATOM 197 CA ARG A 35 15.105 -7.223 2.471 1.00 0.00 C ATOM 198 C ARG A 35 16.371 -6.679 3.175 1.00 0.00 C ATOM 199 O ARG A 35 17.394 -6.427 2.567 1.00 0.00 O ATOM 200 CB ARG A 35 15.240 -6.980 0.957 1.00 0.00 C ATOM 201 CG ARG A 35 14.199 -7.781 0.121 1.00 0.00 C ATOM 202 CD ARG A 35 14.460 -7.533 -1.395 1.00 0.00 C ATOM 203 NE ARG A 35 13.623 -8.501 -2.195 1.00 0.00 N ATOM 204 CZ ARG A 35 14.109 -9.353 -3.071 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.390 -9.414 -3.310 1.00 0.00 N ATOM 206 NH2 ARG A 35 13.286 -10.143 -3.703 1.00 0.00 N ATOM 0 H ARG A 35 13.804 -5.524 2.648 1.00 0.00 H new ATOM 0 HA ARG A 35 14.961 -8.293 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 35 15.122 -5.916 0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.245 -7.256 0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.275 -8.845 0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.188 -7.471 0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.206 -6.506 -1.659 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.517 -7.669 -1.624 1.00 0.00 H new ATOM 0 HE ARG A 35 12.614 -8.494 -2.046 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.031 -8.795 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.750 -10.081 -3.993 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.285 -10.093 -3.514 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.643 -10.811 -4.386 1.00 0.00 H new ATOM 220 N TYR A 36 16.240 -6.521 4.460 1.00 0.00 N ATOM 221 CA TYR A 36 17.357 -6.002 5.314 1.00 0.00 C ATOM 222 C TYR A 36 17.607 -7.000 6.451 1.00 0.00 C ATOM 223 O TYR A 36 16.806 -7.866 6.731 1.00 0.00 O ATOM 224 CB TYR A 36 16.942 -4.607 5.862 1.00 0.00 C ATOM 225 CG TYR A 36 18.125 -3.925 6.584 1.00 0.00 C ATOM 226 CD1 TYR A 36 18.431 -4.216 7.902 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.913 -3.015 5.907 1.00 0.00 C ATOM 228 CE1 TYR A 36 19.505 -3.612 8.531 1.00 0.00 C ATOM 229 CE2 TYR A 36 19.984 -2.412 6.535 1.00 0.00 C ATOM 230 CZ TYR A 36 20.289 -2.703 7.846 1.00 0.00 C ATOM 231 OH TYR A 36 21.370 -2.088 8.444 1.00 0.00 O ATOM 0 H TYR A 36 15.385 -6.734 4.973 1.00 0.00 H new ATOM 0 HA TYR A 36 18.280 -5.893 4.744 1.00 0.00 H new ATOM 0 HB2 TYR A 36 16.599 -3.977 5.041 1.00 0.00 H new ATOM 0 HB3 TYR A 36 16.105 -4.717 6.551 1.00 0.00 H new ATOM 0 HD1 TYR A 36 17.824 -4.924 8.446 1.00 0.00 H new ATOM 0 HD2 TYR A 36 18.689 -2.773 4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 36 19.731 -3.851 9.560 1.00 0.00 H new ATOM 0 HE2 TYR A 36 20.591 -1.703 5.991 1.00 0.00 H new ATOM 0 HH TYR A 36 21.798 -1.483 7.803 1.00 0.00 H new HETATM 241 N NH2 A 37 18.702 -6.936 7.146 1.00 0.00 N TER 244 NH2 A 37