USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0927) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.454 0.979 -2.401 1.00 0.00 N ATOM 2 CA GLY A 2 3.948 -0.426 -2.311 1.00 0.00 C ATOM 3 C GLY A 2 3.617 -1.007 -0.935 1.00 0.00 C ATOM 4 O GLY A 2 3.326 -2.180 -0.801 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.489 -1.033 -3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.025 -0.453 -2.478 1.00 0.00 H new ATOM 8 N LYS A 3 3.652 -0.199 0.087 1.00 0.00 N ATOM 9 CA LYS A 3 3.337 -0.717 1.449 1.00 0.00 C ATOM 10 C LYS A 3 1.874 -0.406 1.786 1.00 0.00 C ATOM 11 O LYS A 3 1.318 -0.976 2.686 1.00 0.00 O ATOM 12 CB LYS A 3 4.265 -0.053 2.473 1.00 0.00 C ATOM 13 CG LYS A 3 5.708 -0.072 1.958 1.00 0.00 C ATOM 14 CD LYS A 3 6.286 -1.486 2.086 1.00 0.00 C ATOM 15 CE LYS A 3 7.494 -1.629 1.162 1.00 0.00 C ATOM 16 NZ LYS A 3 8.163 -2.935 1.422 1.00 0.00 N ATOM 0 H LYS A 3 3.884 0.793 0.040 1.00 0.00 H new ATOM 0 HA LYS A 3 3.488 -1.796 1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.947 0.974 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.203 -0.577 3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.737 0.250 0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.316 0.632 2.526 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.580 -1.678 3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.528 -2.225 1.827 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.178 -1.570 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.193 -0.810 1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.986 -3.035 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.477 -2.973 2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.494 -3.710 1.241 1.00 0.00 H new ATOM 30 N VAL A 4 1.300 0.490 1.064 1.00 0.00 N ATOM 31 CA VAL A 4 -0.041 0.988 1.150 1.00 0.00 C ATOM 32 C VAL A 4 -1.112 0.048 0.707 1.00 0.00 C ATOM 33 O VAL A 4 -1.970 -0.447 1.414 1.00 0.00 O ATOM 34 CB VAL A 4 0.000 1.941 0.114 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.316 3.296 0.608 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.996 1.420 -0.748 1.00 0.00 C ATOM 0 H VAL A 4 1.812 0.948 0.310 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.273 1.271 2.177 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.959 2.078 -0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.336 3.993 -0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.445 3.609 1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.291 3.287 1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.120 2.084 -1.604 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.940 1.343 -0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.695 0.432 -1.096 1.00 0.00 H new ATOM 46 N LEU A 5 -0.932 -0.236 -0.520 1.00 0.00 N ATOM 47 CA LEU A 5 -1.650 -1.163 -1.260 1.00 0.00 C ATOM 48 C LEU A 5 -1.808 -2.271 -0.341 1.00 0.00 C ATOM 49 O LEU A 5 -2.590 -3.198 -0.396 1.00 0.00 O ATOM 50 CB LEU A 5 -0.562 -1.456 -2.079 1.00 0.00 C ATOM 51 CG LEU A 5 -0.568 -0.376 -3.051 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.858 -0.340 -3.506 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.609 -0.787 -4.095 1.00 0.00 C ATOM 0 H LEU A 5 -0.209 0.223 -1.074 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.604 -0.917 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.370 -1.482 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.671 -2.428 -2.559 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.849 0.627 -2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.982 0.446 -4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.507 -0.138 -2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.124 -1.302 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.673 -0.020 -4.867 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.316 -1.734 -4.548 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.581 -0.901 -3.615 1.00 0.00 H new ATOM 65 N SER A 6 -0.917 -2.046 0.507 1.00 0.00 N ATOM 66 CA SER A 6 -0.613 -2.805 1.602 1.00 0.00 C ATOM 67 C SER A 6 -0.797 -2.013 2.871 1.00 0.00 C ATOM 68 O SER A 6 -1.237 -2.543 3.870 1.00 0.00 O ATOM 69 CB SER A 6 0.781 -3.255 1.231 1.00 0.00 C ATOM 70 OG SER A 6 1.100 -4.494 1.850 1.00 0.00 O ATOM 0 H SER A 6 -0.315 -1.226 0.435 1.00 0.00 H new ATOM 0 HA SER A 6 -1.246 -3.663 1.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.858 -3.355 0.148 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.504 -2.497 1.533 1.00 0.00 H new ATOM 0 HG SER A 6 2.006 -4.764 1.593 1.00 0.00 H new ATOM 76 N LYS A 7 -0.516 -0.741 2.851 1.00 0.00 N ATOM 77 CA LYS A 7 -0.746 0.026 4.062 1.00 0.00 C ATOM 78 C LYS A 7 -2.146 0.672 4.020 1.00 0.00 C ATOM 79 O LYS A 7 -2.710 0.989 5.049 1.00 0.00 O ATOM 80 CB LYS A 7 0.343 1.093 4.372 1.00 0.00 C ATOM 81 CG LYS A 7 1.722 0.449 4.638 1.00 0.00 C ATOM 82 CD LYS A 7 1.600 -0.821 5.474 1.00 0.00 C ATOM 83 CE LYS A 7 2.937 -1.080 6.175 1.00 0.00 C ATOM 84 NZ LYS A 7 3.040 -0.205 7.376 1.00 0.00 N ATOM 0 H LYS A 7 -0.144 -0.224 2.054 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.685 -0.689 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.421 1.786 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.042 1.677 5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.203 0.215 3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.364 1.164 5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.803 -0.714 6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.336 -1.667 4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.011 -2.128 6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.763 -0.880 5.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.797 -0.556 7.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.259 0.767 7.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.137 -0.215 7.891 1.00 0.00 H new ATOM 98 N ILE A 8 -2.682 0.966 2.838 1.00 0.00 N ATOM 99 CA ILE A 8 -3.932 1.663 2.709 1.00 0.00 C ATOM 100 C ILE A 8 -5.009 0.699 2.353 1.00 0.00 C ATOM 101 O ILE A 8 -5.995 0.423 3.006 1.00 0.00 O ATOM 102 CB ILE A 8 -3.699 2.514 1.527 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.967 3.722 1.931 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.865 2.763 0.709 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.775 3.100 2.514 1.00 0.00 C ATOM 0 H ILE A 8 -2.250 0.721 1.947 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.222 2.193 3.616 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.070 1.951 0.838 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.731 4.370 1.087 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.520 4.325 2.651 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.590 3.398 -0.133 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.258 1.817 0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.628 3.263 1.306 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.100 3.876 2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.069 2.458 3.344 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.268 2.504 1.756 1.00 0.00 H new ATOM 117 N PHE A 9 -4.671 0.207 1.245 1.00 0.00 N ATOM 118 CA PHE A 9 -5.321 -0.779 0.465 1.00 0.00 C ATOM 119 C PHE A 9 -5.183 -2.033 1.265 1.00 0.00 C ATOM 120 O PHE A 9 -6.032 -2.901 1.272 1.00 0.00 O ATOM 121 CB PHE A 9 -4.331 -0.775 -0.659 1.00 0.00 C ATOM 122 CG PHE A 9 -4.153 0.603 -1.256 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.038 1.144 -2.145 1.00 0.00 C ATOM 124 CD2 PHE A 9 -3.044 1.318 -0.905 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.790 2.413 -2.668 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.774 2.577 -1.412 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.657 3.134 -2.307 1.00 0.00 C ATOM 0 H PHE A 9 -3.815 0.521 0.789 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.365 -0.658 0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.370 -1.139 -0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.661 -1.466 -1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.920 0.595 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.349 0.883 -0.202 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.492 2.844 -3.367 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.886 3.112 -1.110 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.474 4.114 -2.722 1.00 0.00 H new ATOM 137 N GLY A 10 -4.068 -2.126 1.967 1.00 0.00 N ATOM 138 CA GLY A 10 -3.875 -3.357 2.787 1.00 0.00 C ATOM 139 C GLY A 10 -3.854 -3.011 4.264 1.00 0.00 C ATOM 140 O GLY A 10 -2.959 -3.404 4.988 1.00 0.00 O ATOM 0 H GLY A 10 -3.320 -1.433 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.678 -4.066 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.941 -3.845 2.508 1.00 0.00 H new ATOM 144 N ASN A 11 -4.834 -2.295 4.732 1.00 0.00 N ATOM 145 CA ASN A 11 -4.848 -1.962 6.172 1.00 0.00 C ATOM 146 C ASN A 11 -3.439 -1.552 6.586 1.00 0.00 C ATOM 147 O ASN A 11 -2.575 -1.360 5.756 1.00 0.00 O ATOM 148 CB ASN A 11 -5.242 -3.215 6.945 1.00 0.00 C ATOM 149 CG ASN A 11 -6.654 -3.646 6.540 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.833 -4.693 5.950 1.00 0.00 O ATOM 151 ND2 ASN A 11 -7.670 -2.879 6.831 1.00 0.00 N ATOM 0 H ASN A 11 -5.615 -1.932 4.185 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.550 -1.153 6.375 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.533 -4.018 6.741 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.204 -3.020 8.017 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.614 -3.159 6.563 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.520 -2.000 7.326 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.121 1.463 -3.567 1.00 0.00 C HETATM 160 O1 MYR A 1 3.201 0.805 -4.583 1.00 0.00 O HETATM 161 C2 MYR A 1 2.849 2.968 -3.590 1.00 0.00 C HETATM 162 C3 MYR A 1 1.585 3.255 -4.413 1.00 0.00 C HETATM 163 C4 MYR A 1 0.354 3.387 -3.501 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.633 4.375 -4.127 1.00 0.00 C HETATM 165 C6 MYR A 1 -1.139 3.828 -5.468 1.00 0.00 C HETATM 166 C7 MYR A 1 -0.653 4.729 -6.609 1.00 0.00 C HETATM 167 C8 MYR A 1 -1.341 6.094 -6.521 1.00 0.00 C HETATM 168 C9 MYR A 1 -0.336 7.192 -6.880 1.00 0.00 C HETATM 169 C10 MYR A 1 -0.982 8.564 -6.681 1.00 0.00 C HETATM 170 C11 MYR A 1 -0.077 9.644 -7.278 1.00 0.00 C HETATM 171 C12 MYR A 1 -0.504 11.019 -6.753 1.00 0.00 C HETATM 172 C13 MYR A 1 0.331 11.400 -5.523 1.00 0.00 C HETATM 173 C14 MYR A 1 -0.202 10.670 -4.286 1.00 0.00 C HETATM 0 H143 MYR A 1 -1.241 10.952 -4.117 1.00 0.00 H new HETATM 0 H142 MYR A 1 -0.139 9.593 -4.444 1.00 0.00 H new HETATM 0 H141 MYR A 1 0.395 10.945 -3.416 1.00 0.00 H new HETATM 0 H132 MYR A 1 1.377 11.140 -5.687 1.00 0.00 H new HETATM 0 H131 MYR A 1 0.292 12.478 -5.365 1.00 0.00 H new HETATM 0 H122 MYR A 1 -0.378 11.769 -7.534 1.00 0.00 H new HETATM 0 H121 MYR A 1 -1.562 11.004 -6.493 1.00 0.00 H new HETATM 0 H112 MYR A 1 0.962 9.449 -7.014 1.00 0.00 H new HETATM 0 H111 MYR A 1 -0.138 9.624 -8.366 1.00 0.00 H new HETATM 0 H102 MYR A 1 -1.961 8.590 -7.159 1.00 0.00 H new HETATM 0 H101 MYR A 1 -1.140 8.753 -5.619 1.00 0.00 H new HETATM 0 H92 MYR A 1 0.553 7.103 -6.256 1.00 0.00 H new HETATM 0 H91 MYR A 1 -0.012 7.078 -7.914 1.00 0.00 H new HETATM 0 H82 MYR A 1 -2.193 6.129 -7.200 1.00 0.00 H new HETATM 0 H81 MYR A 1 -1.728 6.255 -5.515 1.00 0.00 H new HETATM 0 H72 MYR A 1 0.428 4.852 -6.552 1.00 0.00 H new HETATM 0 H71 MYR A 1 -0.870 4.263 -7.570 1.00 0.00 H new HETATM 0 H62 MYR A 1 -0.778 2.810 -5.616 1.00 0.00 H new HETATM 0 H61 MYR A 1 -2.228 3.783 -5.466 1.00 0.00 H new HETATM 0 H52 MYR A 1 -1.473 4.541 -3.452 1.00 0.00 H new HETATM 0 H51 MYR A 1 -0.149 5.340 -4.277 1.00 0.00 H new HETATM 0 H42 MYR A 1 -0.121 2.415 -3.368 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.655 3.732 -2.512 1.00 0.00 H new HETATM 0 H32 MYR A 1 1.719 4.173 -4.985 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.425 2.452 -5.133 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.724 3.340 -2.573 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.701 3.494 -4.020 1.00 0.00 H new