USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 71 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 Set 1.1: A 3 THR OG1 : rot 123:sc= 0.903 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= -0.18 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 -1.911 -1.618 3.663 1.00 0.00 N ATOM 25 CA THR A 3 -2.721 -0.606 4.331 1.00 0.00 C ATOM 26 C THR A 3 -3.150 0.480 3.351 1.00 0.00 C ATOM 27 O THR A 3 -2.575 0.619 2.272 1.00 0.00 O ATOM 28 CB THR A 3 -1.945 0.015 5.492 1.00 0.00 C ATOM 29 OG1 THR A 3 -0.777 0.667 5.023 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.518 -0.995 6.535 1.00 0.00 C ATOM 0 HA THR A 3 -3.615 -1.092 4.721 1.00 0.00 H new ATOM 0 HB THR A 3 -2.634 0.722 5.954 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.795 1.608 5.298 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.972 -0.488 7.331 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.399 -1.481 6.953 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.874 -1.744 6.074 1.00 0.00 H new ATOM 38 N LYS A 4 -4.164 1.249 3.733 1.00 0.00 N ATOM 39 CA LYS A 4 -4.669 2.325 2.887 1.00 0.00 C ATOM 40 C LYS A 4 -4.163 3.680 3.371 1.00 0.00 C ATOM 41 O LYS A 4 -4.859 4.689 3.259 1.00 0.00 O ATOM 42 CB LYS A 4 -6.199 2.313 2.867 1.00 0.00 C ATOM 43 CG LYS A 4 -6.826 2.208 4.248 1.00 0.00 C ATOM 44 CD LYS A 4 -8.341 2.328 4.182 1.00 0.00 C ATOM 45 CE LYS A 4 -8.993 1.009 3.791 1.00 0.00 C ATOM 46 NZ LYS A 4 -10.000 1.188 2.709 1.00 0.00 N ATOM 0 H LYS A 4 -4.652 1.147 4.623 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.300 2.161 1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.555 3.223 2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.539 1.475 2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.555 1.254 4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.425 2.991 4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.723 2.650 5.151 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.614 3.097 3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.226 0.308 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.473 0.568 4.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.421 0.267 2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.746 1.837 3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.537 1.585 1.866 1.00 0.00 H new ATOM 60 N SER A 5 -2.948 3.694 3.908 1.00 0.00 N ATOM 61 CA SER A 5 -2.347 4.925 4.408 1.00 0.00 C ATOM 62 C SER A 5 -1.235 5.403 3.482 1.00 0.00 C ATOM 63 O SER A 5 -0.722 4.639 2.664 1.00 0.00 O ATOM 64 CB SER A 5 -1.797 4.712 5.819 1.00 0.00 C ATOM 65 OG SER A 5 -0.666 3.858 5.802 1.00 0.00 O ATOM 0 H SER A 5 -2.360 2.867 4.008 1.00 0.00 H new ATOM 0 HA SER A 5 -3.122 5.691 4.440 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.524 5.673 6.255 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.572 4.282 6.454 1.00 0.00 H new ATOM 0 HG SER A 5 -0.332 3.739 6.716 1.00 0.00 H new ATOM 71 N ILE A 6 -0.865 6.673 3.616 1.00 0.00 N ATOM 72 CA ILE A 6 0.188 7.255 2.792 1.00 0.00 C ATOM 73 C ILE A 6 1.402 7.648 3.647 1.00 0.00 C ATOM 74 O ILE A 6 1.288 8.519 4.508 1.00 0.00 O ATOM 75 CB ILE A 6 -0.317 8.505 2.046 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.644 8.208 1.346 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.724 8.980 1.043 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.858 8.560 2.177 1.00 0.00 C ATOM 0 H ILE A 6 -1.279 7.319 4.288 1.00 0.00 H new ATOM 0 HA ILE A 6 0.483 6.496 2.068 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.483 9.301 2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.683 8.762 0.408 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.682 7.149 1.092 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.353 9.864 0.524 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.647 9.228 1.567 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.919 8.189 0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.763 8.323 1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.843 7.986 3.104 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.844 9.625 2.409 1.00 0.00 H new ATOM 90 N PRO A 7 2.588 7.021 3.438 1.00 0.00 N ATOM 91 CA PRO A 7 2.805 5.968 2.431 1.00 0.00 C ATOM 92 C PRO A 7 2.140 4.646 2.816 1.00 0.00 C ATOM 93 O PRO A 7 1.963 4.359 4.000 1.00 0.00 O ATOM 94 CB PRO A 7 4.325 5.814 2.403 1.00 0.00 C ATOM 95 CG PRO A 7 4.767 6.224 3.762 1.00 0.00 C ATOM 96 CD PRO A 7 3.820 7.310 4.195 1.00 0.00 C ATOM 0 HA PRO A 7 2.371 6.231 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.616 4.786 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.773 6.443 1.634 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.737 5.382 4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.795 6.586 3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.645 7.283 5.270 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.211 8.300 3.960 1.00 0.00 H new ATOM 104 N PRO A 8 1.761 3.815 1.822 1.00 0.00 N ATOM 105 CA PRO A 8 1.117 2.525 2.083 1.00 0.00 C ATOM 106 C PRO A 8 2.092 1.492 2.636 1.00 0.00 C ATOM 107 O PRO A 8 3.266 1.472 2.268 1.00 0.00 O ATOM 108 CB PRO A 8 0.609 2.097 0.706 1.00 0.00 C ATOM 109 CG PRO A 8 1.536 2.755 -0.256 1.00 0.00 C ATOM 110 CD PRO A 8 1.929 4.063 0.374 1.00 0.00 C ATOM 0 HA PRO A 8 0.332 2.606 2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.627 1.013 0.596 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.421 2.416 0.546 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.412 2.133 -0.442 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.050 2.916 -1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.956 4.333 0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.295 4.880 0.031 1.00 0.00 H new ATOM 118 N GLN A 9 1.598 0.632 3.522 1.00 0.00 N ATOM 119 CA GLN A 9 2.425 -0.406 4.127 1.00 0.00 C ATOM 120 C GLN A 9 1.892 -1.794 3.784 1.00 0.00 C ATOM 121 O GLN A 9 0.699 -1.968 3.538 1.00 0.00 O ATOM 122 CB GLN A 9 2.475 -0.227 5.646 1.00 0.00 C ATOM 123 CG GLN A 9 3.599 0.682 6.115 1.00 0.00 C ATOM 124 CD GLN A 9 3.374 1.211 7.518 1.00 0.00 C ATOM 125 OE1 GLN A 9 2.661 2.195 7.716 1.00 0.00 O ATOM 126 NE2 GLN A 9 3.983 0.557 8.501 1.00 0.00 N ATOM 0 H GLN A 9 0.628 0.634 3.837 1.00 0.00 H new ATOM 0 HA GLN A 9 3.434 -0.314 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.523 0.181 5.987 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.590 -1.204 6.115 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.541 0.135 6.084 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.695 1.521 5.425 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.565 -0.254 8.290 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.869 0.866 9.466 1.00 0.00 H new ATOM 135 N CYS A 10 2.786 -2.778 3.770 1.00 0.00 N ATOM 136 CA CYS A 10 2.407 -4.151 3.459 1.00 0.00 C ATOM 137 C CYS A 10 3.059 -5.128 4.431 1.00 0.00 C ATOM 138 O CYS A 10 4.076 -4.817 5.052 1.00 0.00 O ATOM 139 CB CYS A 10 2.805 -4.499 2.023 1.00 0.00 C ATOM 140 SG CYS A 10 2.350 -3.229 0.797 1.00 0.00 S ATOM 0 H CYS A 10 3.778 -2.650 3.970 1.00 0.00 H new ATOM 0 HA CYS A 10 1.325 -4.235 3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.883 -4.657 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.334 -5.442 1.745 1.00 0.00 H new ATOM 0 HG CYS A 10 2.729 -3.612 -0.386 1.00 0.00 H new ATOM 145 N TYR A 11 2.468 -6.312 4.559 1.00 0.00 N ATOM 146 CA TYR A 11 2.992 -7.334 5.457 1.00 0.00 C ATOM 147 C TYR A 11 2.753 -8.730 4.889 1.00 0.00 C ATOM 148 O TYR A 11 3.364 -9.690 5.405 1.00 0.00 O ATOM 149 CB TYR A 11 2.341 -7.214 6.836 1.00 0.00 C ATOM 150 CG TYR A 11 2.904 -6.089 7.676 1.00 0.00 C ATOM 151 CD1 TYR A 11 2.474 -4.780 7.496 1.00 0.00 C ATOM 152 CD2 TYR A 11 3.865 -6.336 8.649 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.986 -3.750 8.262 1.00 0.00 C ATOM 154 CE2 TYR A 11 4.381 -5.311 9.419 1.00 0.00 C ATOM 155 CZ TYR A 11 3.938 -4.021 9.221 1.00 0.00 C ATOM 156 OH TYR A 11 4.449 -2.997 9.986 1.00 0.00 O ATOM 157 OXT TYR A 11 1.957 -8.852 3.934 1.00 0.00 O ATOM 0 H TYR A 11 1.626 -6.587 4.052 1.00 0.00 H new ATOM 0 HA TYR A 11 4.066 -7.180 5.556 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.269 -7.061 6.710 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.468 -8.155 7.372 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.728 -4.564 6.746 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.214 -7.346 8.806 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.642 -2.738 8.110 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.127 -5.520 10.172 1.00 0.00 H new ATOM 0 HH TYR A 11 5.109 -3.357 10.615 1.00 0.00 H new