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 -54:sc= 0.0969 USER MOD Single : A 27 ASN : amide:sc= -7.75! C(o=-7.8!,f=-12!) 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 -8.062 0.795 3.532 1.00 0.00 N ATOM 2 CA GLY A 25 -8.368 1.698 2.437 1.00 0.00 C ATOM 3 C GLY A 25 -7.618 1.293 1.166 1.00 0.00 C ATOM 4 O GLY A 25 -7.912 0.258 0.571 1.00 0.00 O ATOM 0 HA2 GLY A 25 -9.441 1.694 2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.097 2.717 2.714 1.00 0.00 H new ATOM 8 N SER A 26 -6.665 2.132 0.787 1.00 0.00 N ATOM 9 CA SER A 26 -5.871 1.875 -0.402 1.00 0.00 C ATOM 10 C SER A 26 -4.643 1.036 -0.041 1.00 0.00 C ATOM 11 O SER A 26 -3.551 1.273 -0.555 1.00 0.00 O ATOM 12 CB SER A 26 -5.442 3.182 -1.072 1.00 0.00 C ATOM 13 OG SER A 26 -4.978 2.972 -2.403 1.00 0.00 O ATOM 0 H SER A 26 -6.425 2.991 1.283 1.00 0.00 H new ATOM 0 HA SER A 26 -6.487 1.320 -1.110 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.283 3.875 -1.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.653 3.650 -0.483 1.00 0.00 H new ATOM 0 HG SER A 26 -4.271 2.294 -2.400 1.00 0.00 H new ATOM 18 N ASN A 27 -4.863 0.074 0.843 1.00 0.00 N ATOM 19 CA ASN A 27 -3.788 -0.801 1.280 1.00 0.00 C ATOM 20 C ASN A 27 -2.514 0.023 1.477 1.00 0.00 C ATOM 21 O ASN A 27 -1.440 -0.370 1.024 1.00 0.00 O ATOM 22 CB ASN A 27 -3.496 -1.879 0.235 1.00 0.00 C ATOM 23 CG ASN A 27 -3.025 -1.256 -1.081 1.00 0.00 C ATOM 24 OD1 ASN A 27 -1.848 -1.031 -1.303 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.009 -0.990 -1.935 1.00 0.00 N ATOM 0 H ASN A 27 -5.770 -0.119 1.269 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.097 -1.276 2.211 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.733 -2.559 0.613 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.393 -2.473 0.060 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.799 -0.571 -2.841 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.974 -1.205 -1.684 1.00 0.00 H new ATOM 31 N LYS A 28 -2.675 1.151 2.153 1.00 0.00 N ATOM 32 CA LYS A 28 -1.552 2.034 2.416 1.00 0.00 C ATOM 33 C LYS A 28 -0.414 1.229 3.048 1.00 0.00 C ATOM 34 O LYS A 28 0.754 1.440 2.725 1.00 0.00 O ATOM 35 CB LYS A 28 -1.997 3.233 3.254 1.00 0.00 C ATOM 36 CG LYS A 28 -3.098 4.022 2.543 1.00 0.00 C ATOM 37 CD LYS A 28 -2.502 5.021 1.549 1.00 0.00 C ATOM 38 CE LYS A 28 -3.130 6.405 1.719 1.00 0.00 C ATOM 39 NZ LYS A 28 -3.414 7.012 0.399 1.00 0.00 N ATOM 0 H LYS A 28 -3.567 1.474 2.527 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.169 2.452 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.359 2.889 4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.144 3.884 3.445 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.762 3.335 2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.703 4.552 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.424 5.086 1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.664 4.667 0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.052 6.324 2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.457 7.049 2.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.840 7.951 0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.528 7.107 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.074 6.405 -0.128 1.00 0.00 H new ATOM 48 N GLY A 29 -0.794 0.325 3.938 1.00 0.00 N ATOM 49 CA GLY A 29 0.180 -0.511 4.618 1.00 0.00 C ATOM 50 C GLY A 29 1.018 -1.305 3.613 1.00 0.00 C ATOM 51 O GLY A 29 2.068 -1.842 3.964 1.00 0.00 O ATOM 0 H GLY A 29 -1.764 0.153 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.833 0.110 5.231 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.332 -1.197 5.292 1.00 0.00 H new ATOM 55 N ALA A 30 0.523 -1.352 2.385 1.00 0.00 N ATOM 56 CA ALA A 30 1.214 -2.071 1.328 1.00 0.00 C ATOM 57 C ALA A 30 1.864 -1.067 0.375 1.00 0.00 C ATOM 58 O ALA A 30 2.847 -1.384 -0.292 1.00 0.00 O ATOM 59 CB ALA A 30 0.229 -2.999 0.613 1.00 0.00 C ATOM 0 H ALA A 30 -0.348 -0.904 2.098 1.00 0.00 H new ATOM 0 HA ALA A 30 2.007 -2.694 1.743 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.747 -3.538 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.183 -3.712 1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.579 -2.409 0.182 1.00 0.00 H new ATOM 65 N ILE A 31 1.289 0.127 0.342 1.00 0.00 N ATOM 66 CA ILE A 31 1.801 1.181 -0.518 1.00 0.00 C ATOM 67 C ILE A 31 3.324 1.247 -0.385 1.00 0.00 C ATOM 68 O ILE A 31 4.012 1.683 -1.307 1.00 0.00 O ATOM 69 CB ILE A 31 1.099 2.507 -0.215 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.054 2.751 -1.192 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.098 3.665 -0.206 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.746 1.439 -1.563 1.00 0.00 C ATOM 0 H ILE A 31 0.474 0.388 0.897 1.00 0.00 H new ATOM 0 HA ILE A 31 1.581 0.961 -1.563 1.00 0.00 H new ATOM 0 HB ILE A 31 0.667 2.447 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.777 3.433 -0.744 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.324 3.234 -2.093 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.574 4.596 0.012 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.854 3.487 0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.578 3.739 -1.182 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.561 1.641 -2.258 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.027 0.768 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.144 0.971 -0.663 1.00 0.00 H new ATOM 83 N ILE A 32 3.805 0.808 0.768 1.00 0.00 N ATOM 84 CA ILE A 32 5.233 0.812 1.034 1.00 0.00 C ATOM 85 C ILE A 32 5.970 0.200 -0.160 1.00 0.00 C ATOM 86 O ILE A 32 7.145 0.488 -0.383 1.00 0.00 O ATOM 87 CB ILE A 32 5.534 0.118 2.364 1.00 0.00 C ATOM 88 CG1 ILE A 32 5.675 1.138 3.495 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.765 -0.783 2.246 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.392 1.215 4.325 1.00 0.00 C ATOM 0 H ILE A 32 3.231 0.447 1.530 1.00 0.00 H new ATOM 0 HA ILE A 32 5.597 1.833 1.146 1.00 0.00 H new ATOM 0 HB ILE A 32 4.689 -0.524 2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.512 0.862 4.137 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.903 2.119 3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.957 -1.264 3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.587 -1.545 1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.629 -0.183 1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.518 1.947 5.123 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.562 1.515 3.685 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.181 0.238 4.759 1.00 0.00 H new ATOM 101 N GLY A 33 5.250 -0.633 -0.896 1.00 0.00 N ATOM 102 CA GLY A 33 5.821 -1.288 -2.061 1.00 0.00 C ATOM 103 C GLY A 33 6.197 -0.265 -3.135 1.00 0.00 C ATOM 104 O GLY A 33 6.784 -0.620 -4.157 1.00 0.00 O ATOM 0 H GLY A 33 4.276 -0.870 -0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.705 -1.854 -1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.105 -2.002 -2.468 1.00 0.00 H new ATOM 108 N LEU A 34 5.845 0.984 -2.867 1.00 0.00 N ATOM 109 CA LEU A 34 6.138 2.060 -3.798 1.00 0.00 C ATOM 110 C LEU A 34 5.578 3.373 -3.246 1.00 0.00 C ATOM 111 O LEU A 34 4.939 4.133 -3.973 1.00 0.00 O ATOM 112 CB LEU A 34 5.627 1.712 -5.197 1.00 0.00 C ATOM 113 CG LEU A 34 6.621 1.909 -6.344 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.245 1.047 -7.550 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.747 3.388 -6.712 1.00 0.00 C ATOM 0 H LEU A 34 5.360 1.275 -2.018 1.00 0.00 H new ATOM 0 HA LEU A 34 7.215 2.192 -3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.306 0.670 -5.196 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.744 2.317 -5.400 1.00 0.00 H new ATOM 0 HG LEU A 34 7.603 1.577 -6.006 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.968 1.206 -8.350 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.249 -0.004 -7.261 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.250 1.324 -7.899 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.459 3.500 -7.529 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.775 3.770 -7.023 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.097 3.950 -5.846 1.00 0.00 H new ATOM 126 N MET A 35 5.836 3.598 -1.967 1.00 0.00 N ATOM 127 CA MET A 35 5.366 4.806 -1.310 1.00 0.00 C ATOM 128 C MET A 35 5.450 6.010 -2.251 1.00 0.00 C ATOM 129 O MET A 35 4.651 6.939 -2.147 1.00 0.00 O ATOM 130 CB MET A 35 6.211 5.071 -0.063 1.00 0.00 C ATOM 131 CG MET A 35 5.528 6.085 0.857 1.00 0.00 C ATOM 132 SD MET A 35 4.450 5.241 2.003 1.00 0.00 S ATOM 133 CE MET A 35 5.450 5.311 3.479 1.00 0.00 C ATOM 0 H MET A 35 6.365 2.964 -1.367 1.00 0.00 H new ATOM 0 HA MET A 35 4.323 4.662 -1.028 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.373 4.137 0.476 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.192 5.444 -0.357 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.279 6.655 1.404 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.955 6.798 0.264 1.00 0.00 H new ATOM 0 HE1 MET A 35 4.922 4.825 4.299 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.396 4.799 3.302 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.644 6.352 3.738 1.00 0.00 H new TER 141 MET A 35