USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -5.28! C(o=-5.3!,f=-5.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -5.371 -2.660 5.703 1.00 0.00 N ATOM 2 CA GLY A 25 -4.063 -2.046 5.562 1.00 0.00 C ATOM 3 C GLY A 25 -4.168 -0.520 5.582 1.00 0.00 C ATOM 4 O GLY A 25 -5.231 0.036 5.310 1.00 0.00 O ATOM 0 HA2 GLY A 25 -3.412 -2.380 6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.604 -2.370 4.628 1.00 0.00 H new ATOM 8 N SER A 26 -3.050 0.114 5.905 1.00 0.00 N ATOM 9 CA SER A 26 -3.003 1.566 5.964 1.00 0.00 C ATOM 10 C SER A 26 -2.226 2.113 4.765 1.00 0.00 C ATOM 11 O SER A 26 -2.820 2.527 3.771 1.00 0.00 O ATOM 12 CB SER A 26 -2.368 2.044 7.272 1.00 0.00 C ATOM 13 OG SER A 26 -3.295 2.759 8.084 1.00 0.00 O ATOM 0 H SER A 26 -2.170 -0.351 6.129 1.00 0.00 H new ATOM 0 HA SER A 26 -4.025 1.943 5.929 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.988 1.185 7.826 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.514 2.683 7.048 1.00 0.00 H new ATOM 0 HG SER A 26 -2.853 3.046 8.910 1.00 0.00 H new ATOM 18 N ASN A 27 -0.908 2.097 4.899 1.00 0.00 N ATOM 19 CA ASN A 27 -0.043 2.587 3.838 1.00 0.00 C ATOM 20 C ASN A 27 0.741 1.415 3.243 1.00 0.00 C ATOM 21 O ASN A 27 1.331 1.539 2.171 1.00 0.00 O ATOM 22 CB ASN A 27 0.965 3.606 4.376 1.00 0.00 C ATOM 23 CG ASN A 27 2.142 3.774 3.412 1.00 0.00 C ATOM 24 OD1 ASN A 27 2.224 4.726 2.654 1.00 0.00 O ATOM 25 ND2 ASN A 27 3.044 2.800 3.484 1.00 0.00 N ATOM 0 H ASN A 27 -0.418 1.753 5.725 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.670 3.063 3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.472 4.567 4.525 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.331 3.281 5.350 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.867 2.821 2.881 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.913 2.032 4.142 1.00 0.00 H new ATOM 31 N LYS A 28 0.722 0.305 3.965 1.00 0.00 N ATOM 32 CA LYS A 28 1.423 -0.888 3.522 1.00 0.00 C ATOM 33 C LYS A 28 0.482 -1.740 2.668 1.00 0.00 C ATOM 34 O LYS A 28 0.918 -2.686 2.013 1.00 0.00 O ATOM 35 CB LYS A 28 2.016 -1.637 4.718 1.00 0.00 C ATOM 36 CG LYS A 28 3.544 -1.651 4.654 1.00 0.00 C ATOM 37 CD LYS A 28 4.130 -2.533 5.758 1.00 0.00 C ATOM 38 CE LYS A 28 4.726 -3.816 5.176 1.00 0.00 C ATOM 39 NZ LYS A 28 5.887 -4.261 5.980 1.00 0.00 N ATOM 0 H LYS A 28 0.232 0.206 4.854 1.00 0.00 H new ATOM 0 HA LYS A 28 2.271 -0.619 2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.692 -1.164 5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.640 -2.660 4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.868 -2.018 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.925 -0.635 4.754 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.900 -1.982 6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.352 -2.784 6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.968 -4.599 5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.035 -3.645 4.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.279 -5.133 5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.616 -3.519 5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.583 -4.444 6.958 1.00 0.00 H new ATOM 48 N GLY A 29 -0.790 -1.373 2.701 1.00 0.00 N ATOM 49 CA GLY A 29 -1.796 -2.092 1.937 1.00 0.00 C ATOM 50 C GLY A 29 -2.450 -1.180 0.896 1.00 0.00 C ATOM 51 O GLY A 29 -3.458 -1.543 0.294 1.00 0.00 O ATOM 0 H GLY A 29 -1.148 -0.587 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.338 -2.947 1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.557 -2.485 2.611 1.00 0.00 H new ATOM 55 N ALA A 30 -1.848 -0.013 0.718 1.00 0.00 N ATOM 56 CA ALA A 30 -2.360 0.954 -0.238 1.00 0.00 C ATOM 57 C ALA A 30 -1.245 1.335 -1.216 1.00 0.00 C ATOM 58 O ALA A 30 -1.395 1.177 -2.426 1.00 0.00 O ATOM 59 CB ALA A 30 -2.919 2.165 0.508 1.00 0.00 C ATOM 0 H ALA A 30 -1.011 0.284 1.219 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.177 0.525 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.303 2.890 -0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.726 1.845 1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.128 2.625 1.100 1.00 0.00 H new ATOM 65 N ILE A 31 -0.153 1.832 -0.653 1.00 0.00 N ATOM 66 CA ILE A 31 0.985 2.238 -1.459 1.00 0.00 C ATOM 67 C ILE A 31 1.778 0.998 -1.875 1.00 0.00 C ATOM 68 O ILE A 31 2.794 1.106 -2.561 1.00 0.00 O ATOM 69 CB ILE A 31 1.822 3.283 -0.719 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.949 4.115 0.224 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.600 4.160 -1.702 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.366 4.508 -0.450 1.00 0.00 C ATOM 0 H ILE A 31 -0.033 1.962 0.351 1.00 0.00 H new ATOM 0 HA ILE A 31 0.648 2.724 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 31 2.555 2.761 -0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.741 3.546 1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.488 5.012 0.528 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.186 4.894 -1.149 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.267 3.536 -2.297 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.902 4.676 -2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.967 5.098 0.242 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.156 5.098 -1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.914 3.609 -0.731 1.00 0.00 H new ATOM 83 N ILE A 32 1.286 -0.154 -1.441 1.00 0.00 N ATOM 84 CA ILE A 32 1.936 -1.413 -1.759 1.00 0.00 C ATOM 85 C ILE A 32 0.904 -2.542 -1.706 1.00 0.00 C ATOM 86 O ILE A 32 0.132 -2.638 -0.754 1.00 0.00 O ATOM 87 CB ILE A 32 3.142 -1.639 -0.845 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.209 -0.565 -1.069 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.704 -3.052 -1.018 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.512 -0.930 -0.355 1.00 0.00 C ATOM 0 H ILE A 32 0.444 -0.241 -0.872 1.00 0.00 H new ATOM 0 HA ILE A 32 2.334 -1.391 -2.774 1.00 0.00 H new ATOM 0 HB ILE A 32 2.809 -1.550 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.395 -0.449 -2.137 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.846 0.395 -0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.560 -3.186 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.935 -3.783 -0.768 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.018 -3.195 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.254 -0.151 -0.530 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.327 -1.021 0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.885 -1.879 -0.741 1.00 0.00 H new ATOM 101 N GLY A 33 0.927 -3.369 -2.741 1.00 0.00 N ATOM 102 CA GLY A 33 0.002 -4.488 -2.825 1.00 0.00 C ATOM 103 C GLY A 33 -1.188 -4.149 -3.724 1.00 0.00 C ATOM 104 O GLY A 33 -1.724 -5.022 -4.405 1.00 0.00 O ATOM 0 H GLY A 33 1.571 -3.287 -3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.520 -5.364 -3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.353 -4.747 -1.827 1.00 0.00 H new ATOM 108 N LEU A 34 -1.568 -2.880 -3.696 1.00 0.00 N ATOM 109 CA LEU A 34 -2.686 -2.415 -4.499 1.00 0.00 C ATOM 110 C LEU A 34 -2.229 -2.244 -5.950 1.00 0.00 C ATOM 111 O LEU A 34 -2.792 -2.852 -6.858 1.00 0.00 O ATOM 112 CB LEU A 34 -3.292 -1.149 -3.893 1.00 0.00 C ATOM 113 CG LEU A 34 -4.224 -0.347 -4.804 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.512 0.882 -5.371 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.806 -1.233 -5.908 1.00 0.00 C ATOM 0 H LEU A 34 -1.121 -2.159 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.487 -3.154 -4.500 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.845 -1.429 -2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.478 -0.497 -3.575 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.061 0.014 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.196 1.434 -6.015 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.186 1.524 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.645 0.565 -5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.465 -0.639 -6.542 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.996 -1.643 -6.511 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.373 -2.049 -5.459 1.00 0.00 H new ATOM 126 N MET A 35 -1.212 -1.412 -6.122 1.00 0.00 N ATOM 127 CA MET A 35 -0.673 -1.153 -7.446 1.00 0.00 C ATOM 128 C MET A 35 0.727 -1.753 -7.596 1.00 0.00 C ATOM 129 O MET A 35 1.415 -1.986 -6.604 1.00 0.00 O ATOM 130 CB MET A 35 -0.610 0.357 -7.685 1.00 0.00 C ATOM 131 CG MET A 35 -0.275 1.104 -6.392 1.00 0.00 C ATOM 132 SD MET A 35 0.462 2.684 -6.773 1.00 0.00 S ATOM 133 CE MET A 35 -0.415 3.722 -5.614 1.00 0.00 C ATOM 0 H MET A 35 -0.747 -0.909 -5.366 1.00 0.00 H new ATOM 0 HA MET A 35 -1.328 -1.619 -8.182 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.143 0.578 -8.442 1.00 0.00 H new ATOM 0 HB3 MET A 35 -1.566 0.707 -8.074 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.179 1.248 -5.801 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.410 0.511 -5.787 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.074 4.752 -5.718 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.485 3.672 -5.817 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.222 3.377 -4.598 1.00 0.00 H new TER 141 MET A 35