USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 4 ASN : amide:sc= -5.04! C(o=-5!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00723 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.467 -6.632 0.384 1.00 0.00 N ATOM 2 CA PRO A 1 2.244 -6.147 0.988 1.00 0.00 C ATOM 3 C PRO A 1 1.693 -4.991 0.166 1.00 0.00 C ATOM 4 O PRO A 1 1.044 -5.205 -0.856 1.00 0.00 O ATOM 5 CB PRO A 1 2.654 -5.680 2.383 1.00 0.00 C ATOM 6 CG PRO A 1 4.104 -5.241 2.180 1.00 0.00 C ATOM 7 CD PRO A 1 4.624 -6.259 1.168 1.00 0.00 C ATOM 0 H2 PRO A 1 3.556 -6.254 -0.559 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.426 -7.647 0.296 1.00 0.00 H new ATOM 0 HA PRO A 1 1.463 -6.906 1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.028 -4.860 2.735 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.573 -6.481 3.118 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.169 -4.222 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 1 4.670 -5.270 3.111 1.00 0.00 H new ATOM 0 HD2 PRO A 1 5.404 -5.828 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 1 5.059 -7.125 1.667 1.00 0.00 H new ATOM 17 N PHE A 2 1.952 -3.760 0.615 1.00 0.00 N ATOM 18 CA PHE A 2 1.479 -2.580 -0.079 1.00 0.00 C ATOM 19 C PHE A 2 2.636 -1.616 -0.306 1.00 0.00 C ATOM 20 O PHE A 2 3.138 -1.012 0.639 1.00 0.00 O ATOM 21 CB PHE A 2 0.375 -1.917 0.740 1.00 0.00 C ATOM 22 CG PHE A 2 0.713 -1.777 2.205 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.452 -0.676 2.651 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.284 -2.749 3.117 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.763 -0.546 4.010 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.595 -2.619 4.476 1.00 0.00 C ATOM 27 CZ PHE A 2 1.335 -1.517 4.922 1.00 0.00 C ATOM 0 H PHE A 2 2.489 -3.564 1.460 1.00 0.00 H new ATOM 0 HA PHE A 2 1.072 -2.863 -1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.170 -0.929 0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.540 -2.500 0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.783 0.074 1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.287 -3.599 2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.333 0.304 4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.264 -3.368 5.180 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.575 -1.417 5.970 1.00 0.00 H new ATOM 37 N CYS A 3 3.057 -1.474 -1.565 1.00 0.00 N ATOM 38 CA CYS A 3 4.150 -0.587 -1.910 1.00 0.00 C ATOM 39 C CYS A 3 3.770 0.849 -1.581 1.00 0.00 C ATOM 40 O CYS A 3 4.598 1.752 -1.686 1.00 0.00 O ATOM 41 CB CYS A 3 4.474 -0.734 -3.394 1.00 0.00 C ATOM 42 SG CYS A 3 5.346 0.685 -4.101 1.00 0.00 S ATOM 0 H CYS A 3 2.650 -1.968 -2.359 1.00 0.00 H new ATOM 0 HA CYS A 3 5.035 -0.850 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.081 -1.628 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.546 -0.888 -3.944 1.00 0.00 H new ATOM 47 N ASN A 4 2.514 1.060 -1.181 1.00 0.00 N ATOM 48 CA ASN A 4 2.034 2.384 -0.839 1.00 0.00 C ATOM 49 C ASN A 4 1.659 2.434 0.636 1.00 0.00 C ATOM 50 O ASN A 4 2.483 2.783 1.478 1.00 0.00 O ATOM 51 CB ASN A 4 0.833 2.730 -1.714 1.00 0.00 C ATOM 52 CG ASN A 4 0.010 3.847 -1.090 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.522 4.939 -0.852 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.270 3.573 -0.827 1.00 0.00 N ATOM 0 H ASN A 4 1.815 0.323 -1.089 1.00 0.00 H new ATOM 0 HA ASN A 4 2.821 3.117 -1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.175 3.034 -2.704 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.210 1.846 -1.849 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.869 4.286 -0.410 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.649 2.651 -1.043 1.00 0.00 H new ATOM 61 N ALA A 5 0.408 2.084 0.945 1.00 0.00 N ATOM 62 CA ALA A 5 -0.071 2.091 2.312 1.00 0.00 C ATOM 63 C ALA A 5 -1.590 1.986 2.326 1.00 0.00 C ATOM 64 O ALA A 5 -2.214 2.116 3.377 1.00 0.00 O ATOM 65 CB ALA A 5 0.389 3.370 3.005 1.00 0.00 C ATOM 0 H ALA A 5 -0.287 1.793 0.258 1.00 0.00 H new ATOM 0 HA ALA A 5 0.338 1.235 2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.029 3.376 4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.478 3.414 3.001 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.011 4.235 2.476 1.00 0.00 H new ATOM 71 N PHE A 6 -2.184 1.750 1.154 1.00 0.00 N ATOM 72 CA PHE A 6 -3.623 1.630 1.039 1.00 0.00 C ATOM 73 C PHE A 6 -3.973 0.463 0.127 1.00 0.00 C ATOM 74 O PHE A 6 -5.100 -0.027 0.144 1.00 0.00 O ATOM 75 CB PHE A 6 -4.199 2.934 0.494 1.00 0.00 C ATOM 76 CG PHE A 6 -4.651 3.891 1.572 1.00 0.00 C ATOM 77 CD1 PHE A 6 -3.704 4.594 2.325 1.00 0.00 C ATOM 78 CD2 PHE A 6 -6.017 4.072 1.819 1.00 0.00 C ATOM 79 CE1 PHE A 6 -4.123 5.479 3.326 1.00 0.00 C ATOM 80 CE2 PHE A 6 -6.436 4.957 2.820 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.489 5.660 3.573 1.00 0.00 C ATOM 0 H PHE A 6 -1.681 1.639 0.274 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.055 1.439 2.021 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.446 3.424 -0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.044 2.705 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.650 4.454 2.134 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.748 3.529 1.238 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.392 6.022 3.907 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.490 5.097 3.011 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.812 6.343 4.345 1.00 0.00 H new ATOM 91 N THR A 7 -3.001 0.016 -0.672 1.00 0.00 N ATOM 92 CA THR A 7 -3.213 -1.090 -1.583 1.00 0.00 C ATOM 93 C THR A 7 -1.879 -1.725 -1.948 1.00 0.00 C ATOM 94 O THR A 7 -1.622 -2.879 -1.614 1.00 0.00 O ATOM 95 CB THR A 7 -3.933 -0.588 -2.832 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.457 0.697 -3.163 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.433 -0.522 -2.562 1.00 0.00 C ATOM 0 H THR A 7 -2.061 0.410 -0.700 1.00 0.00 H new ATOM 0 HA THR A 7 -3.832 -1.847 -1.102 1.00 0.00 H new ATOM 0 HB THR A 7 -3.743 -1.270 -3.661 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.917 1.020 -3.966 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.948 -0.164 -3.453 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.801 -1.516 -2.306 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.624 0.160 -1.734 1.00 0.00 H new ATOM 105 N GLY A 8 -1.026 -0.964 -2.639 1.00 0.00 N ATOM 106 CA GLY A 8 0.275 -1.455 -3.045 1.00 0.00 C ATOM 107 C GLY A 8 0.911 -0.501 -4.046 1.00 0.00 C ATOM 108 O GLY A 8 1.645 -0.927 -4.935 1.00 0.00 O ATOM 0 H GLY A 8 -1.222 -0.005 -2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.920 -1.560 -2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.175 -2.445 -3.489 1.00 0.00 H new ATOM 112 N CYS A 9 0.625 0.795 -3.899 1.00 0.00 N ATOM 113 CA CYS A 9 1.166 1.803 -4.788 1.00 0.00 C ATOM 114 C CYS A 9 1.131 1.297 -6.223 1.00 0.00 C ATOM 115 O CYS A 9 0.081 0.890 -6.713 1.00 0.00 O ATOM 116 CB CYS A 9 2.594 2.137 -4.366 1.00 0.00 C ATOM 117 SG CYS A 9 3.865 1.393 -5.419 1.00 0.00 S ATOM 0 H CYS A 9 0.018 1.163 -3.166 1.00 0.00 H new ATOM 0 HA CYS A 9 0.562 2.709 -4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.720 3.220 -4.372 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.746 1.804 -3.339 1.00 0.00 H new TER 122 CYS A 9