USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=5 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 1 SER N :NH3+ 155:sc= 0 (180deg=-0.332) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc=-0.00135 X(o=-0.0013,f=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -2.04! C(o=-3!,f=-2!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.700 -5.875 4.111 1.00 0.00 N ATOM 2 CA SER A 1 -3.294 -5.354 5.377 1.00 0.00 C ATOM 3 C SER A 1 -4.226 -4.175 5.078 1.00 0.00 C ATOM 4 O SER A 1 -5.433 -4.297 5.142 1.00 0.00 O ATOM 5 CB SER A 1 -2.102 -4.897 6.216 1.00 0.00 C ATOM 6 OG SER A 1 -1.640 -5.984 7.007 1.00 0.00 O ATOM 0 H1 SER A 1 -1.798 -6.348 4.320 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.355 -6.555 3.674 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.533 -5.085 3.455 1.00 0.00 H new ATOM 0 HA SER A 1 -3.890 -6.106 5.894 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.302 -4.538 5.568 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.391 -4.064 6.856 1.00 0.00 H new ATOM 0 HG SER A 1 -0.874 -5.694 7.545 1.00 0.00 H new ATOM 14 N ASN A 2 -3.674 -3.035 4.759 1.00 0.00 N ATOM 15 CA ASN A 2 -4.512 -1.858 4.467 1.00 0.00 C ATOM 16 C ASN A 2 -4.656 -1.663 2.948 1.00 0.00 C ATOM 17 O ASN A 2 -5.343 -2.418 2.290 1.00 0.00 O ATOM 18 CB ASN A 2 -3.789 -0.680 5.125 1.00 0.00 C ATOM 19 CG ASN A 2 -4.018 -0.721 6.637 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.096 -0.945 7.396 1.00 0.00 O ATOM 21 ND2 ASN A 2 -5.216 -0.514 7.109 1.00 0.00 N ATOM 0 H ASN A 2 -2.669 -2.877 4.690 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.526 -1.963 4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.722 -0.727 4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.157 0.261 4.716 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.379 -0.540 8.116 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.990 -0.326 6.472 1.00 0.00 H new ATOM 28 N ASN A 3 -4.011 -0.665 2.383 1.00 0.00 N ATOM 29 CA ASN A 3 -4.108 -0.425 0.912 1.00 0.00 C ATOM 30 C ASN A 3 -3.401 0.886 0.560 1.00 0.00 C ATOM 31 O ASN A 3 -3.996 1.807 0.036 1.00 0.00 O ATOM 32 CB ASN A 3 -5.608 -0.325 0.599 1.00 0.00 C ATOM 33 CG ASN A 3 -6.068 -1.591 -0.125 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.264 -2.173 -0.971 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -7.172 -2.055 0.082 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.418 -0.004 2.886 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.637 -1.221 0.335 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.174 -0.196 1.521 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.803 0.551 -0.020 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.801 -1.600 0.744 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.470 -2.900 -0.406 1.00 0.00 H new ATOM 42 N PHE A 4 -2.133 0.978 0.854 1.00 0.00 N ATOM 43 CA PHE A 4 -1.374 2.226 0.551 1.00 0.00 C ATOM 44 C PHE A 4 0.089 1.870 0.246 1.00 0.00 C ATOM 45 O PHE A 4 0.369 1.113 -0.663 1.00 0.00 O ATOM 46 CB PHE A 4 -1.484 3.076 1.826 1.00 0.00 C ATOM 47 CG PHE A 4 -2.931 3.214 2.238 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.770 4.105 1.561 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.432 2.447 3.297 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.110 4.232 1.943 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.773 2.574 3.680 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.612 3.467 3.002 1.00 0.00 C ATOM 0 H PHE A 4 -1.586 0.238 1.294 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.761 2.761 -0.316 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.912 2.614 2.630 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.052 4.062 1.653 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.383 4.695 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.784 1.758 3.818 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.757 4.921 1.420 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.160 1.984 4.498 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.646 3.565 3.296 1.00 0.00 H new ATOM 62 N GLY A 5 1.023 2.397 0.996 1.00 0.00 N ATOM 63 CA GLY A 5 2.454 2.071 0.743 1.00 0.00 C ATOM 64 C GLY A 5 2.995 1.209 1.889 1.00 0.00 C ATOM 65 O GLY A 5 4.110 0.728 1.840 1.00 0.00 O ATOM 0 H GLY A 5 0.854 3.038 1.771 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.555 1.540 -0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.037 2.988 0.658 1.00 0.00 H new ATOM 69 N ALA A 6 2.218 1.012 2.924 1.00 0.00 N ATOM 70 CA ALA A 6 2.688 0.189 4.062 1.00 0.00 C ATOM 71 C ALA A 6 2.450 -1.284 3.785 1.00 0.00 C ATOM 72 O ALA A 6 3.188 -2.151 4.210 1.00 0.00 O ATOM 73 CB ALA A 6 1.859 0.651 5.255 1.00 0.00 C ATOM 0 H ALA A 6 1.276 1.390 3.023 1.00 0.00 H new ATOM 0 HA ALA A 6 3.757 0.306 4.239 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.150 0.086 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.032 1.713 5.429 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.802 0.485 5.049 1.00 0.00 H new ATOM 79 N ILE A 7 1.421 -1.549 3.067 1.00 0.00 N ATOM 80 CA ILE A 7 1.061 -2.925 2.708 1.00 0.00 C ATOM 81 C ILE A 7 1.706 -3.283 1.367 1.00 0.00 C ATOM 82 O ILE A 7 1.835 -4.435 1.001 1.00 0.00 O ATOM 83 CB ILE A 7 -0.465 -2.913 2.687 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.957 -3.187 1.299 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.011 -1.588 3.182 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.692 -4.661 1.030 1.00 0.00 C ATOM 0 H ILE A 7 0.788 -0.840 2.698 1.00 0.00 H new ATOM 0 HA ILE A 7 1.418 -3.688 3.400 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.821 -3.695 3.358 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.020 -2.962 1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.439 -2.561 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.100 -1.611 3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.677 -1.416 4.205 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.649 -0.783 2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.034 -4.915 0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.377 -4.859 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.229 -5.266 1.760 1.00 0.00 H new ATOM 98 N LEU A 8 2.140 -2.292 0.654 1.00 0.00 N ATOM 99 CA LEU A 8 2.801 -2.531 -0.656 1.00 0.00 C ATOM 100 C LEU A 8 4.321 -2.623 -0.458 1.00 0.00 C ATOM 101 O LEU A 8 5.052 -3.073 -1.318 1.00 0.00 O ATOM 102 CB LEU A 8 2.300 -1.354 -1.531 1.00 0.00 C ATOM 103 CG LEU A 8 3.448 -0.565 -2.135 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.326 -0.043 -0.999 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.236 -1.481 -3.079 1.00 0.00 C ATOM 0 H LEU A 8 2.065 -1.311 0.924 1.00 0.00 H new ATOM 0 HA LEU A 8 2.558 -3.474 -1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.666 -1.740 -2.329 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.682 -0.690 -0.926 1.00 0.00 H new ATOM 0 HG LEU A 8 3.083 0.285 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.157 0.527 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.734 0.600 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.714 -0.883 -0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.064 -0.925 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.627 -2.331 -2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.578 -1.840 -3.871 1.00 0.00 H new ATOM 117 N SER A 9 4.792 -2.226 0.685 1.00 0.00 N ATOM 118 CA SER A 9 6.256 -2.300 0.966 1.00 0.00 C ATOM 119 C SER A 9 6.615 -3.667 1.555 1.00 0.00 C ATOM 120 O SER A 9 7.210 -4.498 0.898 1.00 0.00 O ATOM 121 CB SER A 9 6.519 -1.191 1.983 1.00 0.00 C ATOM 122 OG SER A 9 7.859 -1.289 2.448 1.00 0.00 O ATOM 0 H SER A 9 4.226 -1.850 1.445 1.00 0.00 H new ATOM 0 HA SER A 9 6.856 -2.177 0.065 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.351 -0.216 1.527 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.825 -1.276 2.819 1.00 0.00 H new ATOM 0 HG SER A 9 8.032 -0.578 3.100 1.00 0.00 H new ATOM 128 N SER A 10 6.251 -3.906 2.786 1.00 0.00 N ATOM 129 CA SER A 10 6.558 -5.206 3.417 1.00 0.00 C ATOM 130 C SER A 10 5.557 -5.503 4.538 1.00 0.00 C ATOM 131 O SER A 10 4.630 -6.258 4.292 1.00 0.00 O ATOM 132 CB SER A 10 7.973 -5.063 3.972 1.00 0.00 C ATOM 133 OG SER A 10 8.573 -6.349 4.067 1.00 0.00 O ATOM 134 OXT SER A 10 5.735 -4.971 5.620 1.00 0.00 O ATOM 0 H SER A 10 5.750 -3.246 3.380 1.00 0.00 H new ATOM 0 HA SER A 10 6.488 -6.032 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.567 -4.419 3.323 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.945 -4.589 4.953 1.00 0.00 H new ATOM 0 HG SER A 10 9.482 -6.260 4.421 1.00 0.00 H new TER 140 SER A 10