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= -2.95! K(o=-2.9!,f=-0.39) 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 -0.746 -2.735 8.036 1.00 0.00 N ATOM 2 CA GLY A 25 -2.123 -2.883 8.476 1.00 0.00 C ATOM 3 C GLY A 25 -2.996 -1.751 7.934 1.00 0.00 C ATOM 4 O GLY A 25 -4.078 -1.996 7.402 1.00 0.00 O ATOM 0 HA2 GLY A 25 -2.515 -3.843 8.139 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.162 -2.887 9.565 1.00 0.00 H new ATOM 8 N SER A 26 -2.495 -0.534 8.087 1.00 0.00 N ATOM 9 CA SER A 26 -3.216 0.637 7.619 1.00 0.00 C ATOM 10 C SER A 26 -3.226 0.670 6.090 1.00 0.00 C ATOM 11 O SER A 26 -4.195 0.245 5.463 1.00 0.00 O ATOM 12 CB SER A 26 -2.596 1.923 8.173 1.00 0.00 C ATOM 13 OG SER A 26 -3.475 2.595 9.072 1.00 0.00 O ATOM 0 H SER A 26 -1.598 -0.334 8.529 1.00 0.00 H new ATOM 0 HA SER A 26 -4.242 0.574 7.981 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.665 1.684 8.687 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.343 2.589 7.348 1.00 0.00 H new ATOM 0 HG SER A 26 -3.043 3.409 9.405 1.00 0.00 H new ATOM 18 N ASN A 27 -2.137 1.178 5.533 1.00 0.00 N ATOM 19 CA ASN A 27 -2.008 1.271 4.089 1.00 0.00 C ATOM 20 C ASN A 27 -0.536 1.120 3.701 1.00 0.00 C ATOM 21 O ASN A 27 -0.131 1.530 2.615 1.00 0.00 O ATOM 22 CB ASN A 27 -2.494 2.630 3.579 1.00 0.00 C ATOM 23 CG ASN A 27 -2.389 3.695 4.672 1.00 0.00 C ATOM 24 OD1 ASN A 27 -3.284 4.499 4.880 1.00 0.00 O ATOM 25 ND2 ASN A 27 -1.250 3.657 5.358 1.00 0.00 N ATOM 0 H ASN A 27 -1.335 1.530 6.056 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.614 0.481 3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.902 2.931 2.715 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.528 2.548 3.244 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.085 4.327 6.109 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.542 2.958 5.133 1.00 0.00 H new ATOM 31 N LYS A 28 0.225 0.529 4.611 1.00 0.00 N ATOM 32 CA LYS A 28 1.643 0.319 4.379 1.00 0.00 C ATOM 33 C LYS A 28 1.825 -0.784 3.334 1.00 0.00 C ATOM 34 O LYS A 28 2.927 -0.988 2.826 1.00 0.00 O ATOM 35 CB LYS A 28 2.367 0.042 5.697 1.00 0.00 C ATOM 36 CG LYS A 28 3.380 1.146 6.008 1.00 0.00 C ATOM 37 CD LYS A 28 4.492 0.628 6.922 1.00 0.00 C ATOM 38 CE LYS A 28 3.999 0.495 8.364 1.00 0.00 C ATOM 39 NZ LYS A 28 5.121 0.668 9.314 1.00 0.00 N ATOM 0 H LYS A 28 -0.115 0.189 5.511 1.00 0.00 H new ATOM 0 HA LYS A 28 2.101 1.222 3.975 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.641 -0.029 6.507 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.877 -0.920 5.641 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.812 1.520 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.874 1.985 6.485 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.842 -0.340 6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.343 1.308 6.886 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.229 1.241 8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.540 -0.483 8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.769 0.575 10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.842 -0.060 9.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.541 1.611 9.187 1.00 0.00 H new ATOM 48 N GLY A 29 0.728 -1.469 3.044 1.00 0.00 N ATOM 49 CA GLY A 29 0.753 -2.546 2.070 1.00 0.00 C ATOM 50 C GLY A 29 -0.055 -2.176 0.824 1.00 0.00 C ATOM 51 O GLY A 29 0.132 -2.767 -0.239 1.00 0.00 O ATOM 0 H GLY A 29 -0.184 -1.298 3.467 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.783 -2.763 1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.346 -3.454 2.516 1.00 0.00 H new ATOM 55 N ALA A 30 -0.938 -1.204 0.997 1.00 0.00 N ATOM 56 CA ALA A 30 -1.775 -0.749 -0.101 1.00 0.00 C ATOM 57 C ALA A 30 -0.896 -0.107 -1.175 1.00 0.00 C ATOM 58 O ALA A 30 -1.257 -0.094 -2.351 1.00 0.00 O ATOM 59 CB ALA A 30 -2.839 0.212 0.433 1.00 0.00 C ATOM 0 H ALA A 30 -1.092 -0.719 1.881 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.295 -1.589 -0.561 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.467 0.553 -0.390 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.455 -0.301 1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.354 1.070 0.899 1.00 0.00 H new ATOM 65 N ILE A 31 0.241 0.411 -0.734 1.00 0.00 N ATOM 66 CA ILE A 31 1.174 1.054 -1.643 1.00 0.00 C ATOM 67 C ILE A 31 1.726 0.014 -2.619 1.00 0.00 C ATOM 68 O ILE A 31 2.370 0.364 -3.607 1.00 0.00 O ATOM 69 CB ILE A 31 2.257 1.798 -0.861 1.00 0.00 C ATOM 70 CG1 ILE A 31 1.826 3.234 -0.557 1.00 0.00 C ATOM 71 CG2 ILE A 31 3.598 1.746 -1.596 1.00 0.00 C ATOM 72 CD1 ILE A 31 3.037 4.116 -0.241 1.00 0.00 C ATOM 0 H ILE A 31 0.537 0.398 0.242 1.00 0.00 H new ATOM 0 HA ILE A 31 0.665 1.812 -2.238 1.00 0.00 H new ATOM 0 HB ILE A 31 2.394 1.294 0.096 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.286 3.644 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.137 3.240 0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.351 2.283 -1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.906 0.708 -1.718 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.494 2.211 -2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.702 5.131 -0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.561 3.717 0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.712 4.128 -1.097 1.00 0.00 H new ATOM 83 N ILE A 32 1.453 -1.246 -2.310 1.00 0.00 N ATOM 84 CA ILE A 32 1.914 -2.339 -3.147 1.00 0.00 C ATOM 85 C ILE A 32 0.738 -3.265 -3.464 1.00 0.00 C ATOM 86 O ILE A 32 -0.052 -3.595 -2.580 1.00 0.00 O ATOM 87 CB ILE A 32 3.099 -3.053 -2.493 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.340 -4.419 -3.137 1.00 0.00 C ATOM 89 CG2 ILE A 32 2.908 -3.158 -0.979 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.826 -4.631 -3.437 1.00 0.00 C ATOM 0 H ILE A 32 0.918 -1.533 -1.491 1.00 0.00 H new ATOM 0 HA ILE A 32 2.286 -1.958 -4.098 1.00 0.00 H new ATOM 0 HB ILE A 32 3.994 -2.455 -2.664 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.984 -5.206 -2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.765 -4.496 -4.060 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.764 -3.669 -0.539 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.824 -2.158 -0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.000 -3.721 -0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.969 -5.610 -3.894 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.173 -3.857 -4.121 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.396 -4.577 -2.509 1.00 0.00 H new ATOM 101 N GLY A 33 0.658 -3.657 -4.727 1.00 0.00 N ATOM 102 CA GLY A 33 -0.409 -4.538 -5.170 1.00 0.00 C ATOM 103 C GLY A 33 -1.538 -3.743 -5.828 1.00 0.00 C ATOM 104 O GLY A 33 -2.145 -4.203 -6.795 1.00 0.00 O ATOM 0 H GLY A 33 1.314 -3.381 -5.457 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.013 -5.268 -5.877 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.800 -5.097 -4.320 1.00 0.00 H new ATOM 108 N LEU A 34 -1.786 -2.563 -5.279 1.00 0.00 N ATOM 109 CA LEU A 34 -2.832 -1.700 -5.802 1.00 0.00 C ATOM 110 C LEU A 34 -2.348 -1.043 -7.096 1.00 0.00 C ATOM 111 O LEU A 34 -2.972 -1.196 -8.145 1.00 0.00 O ATOM 112 CB LEU A 34 -3.283 -0.698 -4.735 1.00 0.00 C ATOM 113 CG LEU A 34 -4.066 0.514 -5.242 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.123 1.652 -5.635 1.00 0.00 C ATOM 115 CD2 LEU A 34 -5.000 0.122 -6.390 1.00 0.00 C ATOM 0 H LEU A 34 -1.281 -2.184 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.717 -2.285 -6.053 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.900 -1.225 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.400 -0.340 -4.205 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.691 0.881 -4.428 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.706 2.501 -5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.536 1.954 -4.768 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.454 1.313 -6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.545 1.002 -6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.413 -0.285 -7.214 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.708 -0.631 -6.042 1.00 0.00 H new ATOM 126 N MET A 35 -1.239 -0.328 -6.980 1.00 0.00 N ATOM 127 CA MET A 35 -0.664 0.352 -8.127 1.00 0.00 C ATOM 128 C MET A 35 0.085 -0.632 -9.028 1.00 0.00 C ATOM 129 O MET A 35 -0.187 -0.714 -10.226 1.00 0.00 O ATOM 130 CB MET A 35 0.300 1.439 -7.647 1.00 0.00 C ATOM 131 CG MET A 35 -0.459 2.593 -6.988 1.00 0.00 C ATOM 132 SD MET A 35 0.194 4.155 -7.553 1.00 0.00 S ATOM 133 CE MET A 35 -1.172 5.229 -7.141 1.00 0.00 C ATOM 0 H MET A 35 -0.723 -0.205 -6.109 1.00 0.00 H new ATOM 0 HA MET A 35 -1.473 0.801 -8.703 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.009 1.013 -6.937 1.00 0.00 H new ATOM 0 HB3 MET A 35 0.879 1.815 -8.490 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.520 2.525 -7.228 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.372 2.524 -5.904 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.930 6.252 -7.429 1.00 0.00 H new ATOM 0 HE2 MET A 35 -2.065 4.903 -7.675 1.00 0.00 H new ATOM 0 HE3 MET A 35 -1.356 5.188 -6.067 1.00 0.00 H new TER 141 MET A 35