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= -1.51 K(o=-1.5,f=-0.36) 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 3.648 1.577 3.235 1.00 0.00 N ATOM 2 CA GLY A 25 2.388 1.323 2.559 1.00 0.00 C ATOM 3 C GLY A 25 2.168 -0.177 2.354 1.00 0.00 C ATOM 4 O GLY A 25 1.590 -0.592 1.350 1.00 0.00 O ATOM 0 HA2 GLY A 25 1.567 1.738 3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.380 1.830 1.594 1.00 0.00 H new ATOM 8 N SER A 26 2.640 -0.950 3.321 1.00 0.00 N ATOM 9 CA SER A 26 2.504 -2.395 3.258 1.00 0.00 C ATOM 10 C SER A 26 1.040 -2.771 3.019 1.00 0.00 C ATOM 11 O SER A 26 0.647 -3.064 1.891 1.00 0.00 O ATOM 12 CB SER A 26 3.017 -3.053 4.541 1.00 0.00 C ATOM 13 OG SER A 26 4.112 -3.931 4.288 1.00 0.00 O ATOM 0 H SER A 26 3.117 -0.603 4.153 1.00 0.00 H new ATOM 0 HA SER A 26 3.108 -2.760 2.428 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.326 -2.281 5.246 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.207 -3.610 5.012 1.00 0.00 H new ATOM 0 HG SER A 26 4.413 -4.330 5.131 1.00 0.00 H new ATOM 18 N ASN A 27 0.273 -2.752 4.098 1.00 0.00 N ATOM 19 CA ASN A 27 -1.139 -3.088 4.020 1.00 0.00 C ATOM 20 C ASN A 27 -1.972 -1.840 4.314 1.00 0.00 C ATOM 21 O ASN A 27 -3.146 -1.772 3.949 1.00 0.00 O ATOM 22 CB ASN A 27 -1.508 -4.157 5.051 1.00 0.00 C ATOM 23 CG ASN A 27 -0.581 -5.369 4.940 1.00 0.00 C ATOM 24 OD1 ASN A 27 -0.894 -6.368 4.312 1.00 0.00 O ATOM 25 ND2 ASN A 27 0.573 -5.227 5.584 1.00 0.00 N ATOM 0 H ASN A 27 0.602 -2.509 5.032 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.341 -3.468 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.444 -3.737 6.055 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.541 -4.470 4.902 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.260 -5.981 5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.772 -4.364 6.090 1.00 0.00 H new ATOM 31 N LYS A 28 -1.335 -0.882 4.971 1.00 0.00 N ATOM 32 CA LYS A 28 -2.004 0.360 5.318 1.00 0.00 C ATOM 33 C LYS A 28 -1.917 1.328 4.136 1.00 0.00 C ATOM 34 O LYS A 28 -0.825 1.650 3.670 1.00 0.00 O ATOM 35 CB LYS A 28 -1.436 0.929 6.620 1.00 0.00 C ATOM 36 CG LYS A 28 0.081 0.743 6.684 1.00 0.00 C ATOM 37 CD LYS A 28 0.708 1.702 7.698 1.00 0.00 C ATOM 38 CE LYS A 28 0.853 3.106 7.109 1.00 0.00 C ATOM 39 NZ LYS A 28 1.059 4.101 8.184 1.00 0.00 N ATOM 0 H LYS A 28 -0.362 -0.941 5.272 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.062 0.182 5.509 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.679 1.989 6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.903 0.434 7.472 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.314 -0.286 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.514 0.915 5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.091 1.742 8.595 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.686 1.328 8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.694 3.131 6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.039 3.360 6.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.155 5.048 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.244 4.089 8.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.923 3.866 8.713 1.00 0.00 H new ATOM 48 N GLY A 29 -3.084 1.765 3.683 1.00 0.00 N ATOM 49 CA GLY A 29 -3.154 2.688 2.564 1.00 0.00 C ATOM 50 C GLY A 29 -2.979 1.953 1.234 1.00 0.00 C ATOM 51 O GLY A 29 -3.228 2.520 0.171 1.00 0.00 O ATOM 0 H GLY A 29 -3.988 1.496 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.114 3.205 2.574 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.381 3.449 2.667 1.00 0.00 H new ATOM 55 N ALA A 30 -2.551 0.704 1.337 1.00 0.00 N ATOM 56 CA ALA A 30 -2.340 -0.114 0.156 1.00 0.00 C ATOM 57 C ALA A 30 -1.445 0.641 -0.830 1.00 0.00 C ATOM 58 O ALA A 30 -1.588 0.494 -2.042 1.00 0.00 O ATOM 59 CB ALA A 30 -3.692 -0.490 -0.455 1.00 0.00 C ATOM 0 H ALA A 30 -2.345 0.238 2.221 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.832 -1.042 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.533 -1.104 -1.341 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.278 -1.050 0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.230 0.416 -0.733 1.00 0.00 H new ATOM 65 N ILE A 31 -0.541 1.433 -0.270 1.00 0.00 N ATOM 66 CA ILE A 31 0.376 2.211 -1.084 1.00 0.00 C ATOM 67 C ILE A 31 1.411 1.277 -1.714 1.00 0.00 C ATOM 68 O ILE A 31 2.232 1.708 -2.523 1.00 0.00 O ATOM 69 CB ILE A 31 0.992 3.346 -0.262 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.138 4.612 -0.349 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.441 3.602 -0.679 1.00 0.00 C ATOM 72 CD1 ILE A 31 0.549 5.469 -1.548 1.00 0.00 C ATOM 0 H ILE A 31 -0.425 1.552 0.736 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.158 2.694 -1.902 1.00 0.00 H new ATOM 0 HB ILE A 31 1.008 3.040 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.914 4.340 -0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.244 5.190 0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.854 4.413 -0.079 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.030 2.698 -0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.473 3.877 -1.733 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.074 6.363 -1.587 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.595 5.759 -1.446 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.419 4.896 -2.466 1.00 0.00 H new ATOM 83 N ILE A 32 1.340 0.014 -1.318 1.00 0.00 N ATOM 84 CA ILE A 32 2.261 -0.985 -1.834 1.00 0.00 C ATOM 85 C ILE A 32 1.542 -2.332 -1.930 1.00 0.00 C ATOM 86 O ILE A 32 0.846 -2.737 -0.999 1.00 0.00 O ATOM 87 CB ILE A 32 3.534 -1.026 -0.987 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.960 0.381 -0.569 1.00 0.00 C ATOM 89 CG2 ILE A 32 4.654 -1.771 -1.718 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.313 0.355 0.148 1.00 0.00 C ATOM 0 H ILE A 32 0.659 -0.340 -0.646 1.00 0.00 H new ATOM 0 HA ILE A 32 2.584 -0.723 -2.842 1.00 0.00 H new ATOM 0 HB ILE A 32 3.319 -1.581 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.023 1.022 -1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.205 0.813 0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.548 -1.786 -1.095 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.337 -2.794 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.875 -1.264 -2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.592 1.369 0.435 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.240 -0.267 1.040 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.071 -0.055 -0.520 1.00 0.00 H new ATOM 101 N GLY A 33 1.735 -2.990 -3.063 1.00 0.00 N ATOM 102 CA GLY A 33 1.114 -4.283 -3.294 1.00 0.00 C ATOM 103 C GLY A 33 -0.158 -4.140 -4.133 1.00 0.00 C ATOM 104 O GLY A 33 -0.466 -5.003 -4.952 1.00 0.00 O ATOM 0 H GLY A 33 2.313 -2.652 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.817 -4.942 -3.803 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.873 -4.750 -2.339 1.00 0.00 H new ATOM 108 N LEU A 34 -0.861 -3.042 -3.898 1.00 0.00 N ATOM 109 CA LEU A 34 -2.093 -2.774 -4.622 1.00 0.00 C ATOM 110 C LEU A 34 -1.755 -2.219 -6.007 1.00 0.00 C ATOM 111 O LEU A 34 -2.163 -2.782 -7.021 1.00 0.00 O ATOM 112 CB LEU A 34 -3.009 -1.864 -3.801 1.00 0.00 C ATOM 113 CG LEU A 34 -4.122 -1.157 -4.577 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.627 0.166 -5.164 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.711 -2.075 -5.650 1.00 0.00 C ATOM 0 H LEU A 34 -0.602 -2.328 -3.217 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.653 -3.696 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.466 -2.459 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.394 -1.106 -3.315 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.926 -0.919 -3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.438 0.648 -5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.294 0.820 -4.358 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.796 -0.025 -5.843 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.500 -1.548 -6.187 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.928 -2.366 -6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.126 -2.966 -5.179 1.00 0.00 H new ATOM 126 N MET A 35 -1.013 -1.121 -6.005 1.00 0.00 N ATOM 127 CA MET A 35 -0.616 -0.484 -7.249 1.00 0.00 C ATOM 128 C MET A 35 0.523 -1.254 -7.920 1.00 0.00 C ATOM 129 O MET A 35 0.669 -1.213 -9.141 1.00 0.00 O ATOM 130 CB MET A 35 -0.165 0.951 -6.966 1.00 0.00 C ATOM 131 CG MET A 35 -1.348 1.825 -6.544 1.00 0.00 C ATOM 132 SD MET A 35 -1.258 3.409 -7.360 1.00 0.00 S ATOM 133 CE MET A 35 -0.672 4.420 -6.012 1.00 0.00 C ATOM 0 H MET A 35 -0.676 -0.657 -5.162 1.00 0.00 H new ATOM 0 HA MET A 35 -1.473 -0.479 -7.923 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.590 0.950 -6.180 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.303 1.371 -7.856 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.285 1.329 -6.797 1.00 0.00 H new ATOM 0 HG3 MET A 35 -1.342 1.963 -5.463 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.560 5.450 -6.352 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.389 4.385 -5.192 1.00 0.00 H new ATOM 0 HE3 MET A 35 0.291 4.044 -5.668 1.00 0.00 H new TER 141 MET A 35