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+ 148:sc= 0.0457 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0314 USER MOD Single : A 2 ASN : amide:sc= -0.0203 K(o=-0.02,f=-2.9!) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.0494 F(o=-1.4,f=-0.049) USER MOD Single : A 9 SER OG : rot 107:sc= 0.0591 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.842 -6.024 4.361 1.00 0.00 N ATOM 2 CA SER A 1 -7.639 -4.767 4.242 1.00 0.00 C ATOM 3 C SER A 1 -6.706 -3.558 4.123 1.00 0.00 C ATOM 4 O SER A 1 -6.828 -2.595 4.854 1.00 0.00 O ATOM 5 CB SER A 1 -8.454 -4.691 5.532 1.00 0.00 C ATOM 6 OG SER A 1 -9.311 -5.821 5.614 1.00 0.00 O ATOM 0 H1 SER A 1 -7.358 -6.708 4.950 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.688 -6.428 3.415 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.924 -5.812 4.801 1.00 0.00 H new ATOM 0 HA SER A 1 -8.276 -4.764 3.357 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.789 -4.662 6.395 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.041 -3.773 5.551 1.00 0.00 H new ATOM 0 HG SER A 1 -9.834 -5.776 6.442 1.00 0.00 H new ATOM 14 N ASN A 2 -5.773 -3.605 3.210 1.00 0.00 N ATOM 15 CA ASN A 2 -4.835 -2.478 3.044 1.00 0.00 C ATOM 16 C ASN A 2 -5.270 -1.580 1.883 1.00 0.00 C ATOM 17 O ASN A 2 -6.218 -1.871 1.181 1.00 0.00 O ATOM 18 CB ASN A 2 -3.475 -3.116 2.754 1.00 0.00 C ATOM 19 CG ASN A 2 -3.565 -3.975 1.489 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.087 -5.072 1.520 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.073 -3.518 0.370 1.00 0.00 N ATOM 0 H ASN A 2 -5.626 -4.386 2.571 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.802 -1.847 3.932 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.719 -2.341 2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.163 -3.729 3.600 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.127 -4.082 -0.478 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.635 -2.597 0.344 1.00 0.00 H new ATOM 28 N ASN A 3 -4.576 -0.490 1.676 1.00 0.00 N ATOM 29 CA ASN A 3 -4.923 0.434 0.576 1.00 0.00 C ATOM 30 C ASN A 3 -3.926 1.592 0.554 1.00 0.00 C ATOM 31 O ASN A 3 -4.269 2.717 0.248 1.00 0.00 O ATOM 32 CB ASN A 3 -6.329 0.951 0.889 1.00 0.00 C ATOM 33 CG ASN A 3 -7.038 1.298 -0.418 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.325 1.531 -1.486 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -8.251 1.360 -0.470 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.773 -0.205 2.236 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.890 -0.056 -0.397 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.895 0.195 1.434 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.272 1.830 1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.807 1.178 0.365 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.712 1.594 -1.349 1.00 0.00 H new ATOM 42 N PHE A 4 -2.697 1.324 0.897 1.00 0.00 N ATOM 43 CA PHE A 4 -1.672 2.378 0.927 1.00 0.00 C ATOM 44 C PHE A 4 -0.349 1.773 0.465 1.00 0.00 C ATOM 45 O PHE A 4 -0.331 0.839 -0.313 1.00 0.00 O ATOM 46 CB PHE A 4 -1.593 2.788 2.402 1.00 0.00 C ATOM 47 CG PHE A 4 -2.623 2.041 3.225 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.919 2.555 3.363 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.278 0.836 3.849 1.00 0.00 C ATOM 50 CE1 PHE A 4 -4.868 1.862 4.124 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.228 0.144 4.611 1.00 0.00 C ATOM 52 CZ PHE A 4 -4.523 0.658 4.748 1.00 0.00 C ATOM 0 H PHE A 4 -2.363 0.397 1.161 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.895 3.229 0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.594 2.583 2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.756 3.862 2.495 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.186 3.485 2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.279 0.440 3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.868 2.257 4.230 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.962 -0.785 5.092 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.256 0.125 5.335 1.00 0.00 H new ATOM 62 N GLY A 5 0.752 2.273 0.941 1.00 0.00 N ATOM 63 CA GLY A 5 2.055 1.695 0.530 1.00 0.00 C ATOM 64 C GLY A 5 2.754 1.104 1.755 1.00 0.00 C ATOM 65 O GLY A 5 3.961 0.964 1.782 1.00 0.00 O ATOM 0 H GLY A 5 0.806 3.054 1.595 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.902 0.923 -0.224 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.680 2.464 0.076 1.00 0.00 H new ATOM 69 N ALA A 6 2.006 0.760 2.774 1.00 0.00 N ATOM 70 CA ALA A 6 2.627 0.189 3.990 1.00 0.00 C ATOM 71 C ALA A 6 2.864 -1.300 3.814 1.00 0.00 C ATOM 72 O ALA A 6 3.846 -1.859 4.264 1.00 0.00 O ATOM 73 CB ALA A 6 1.629 0.452 5.116 1.00 0.00 C ATOM 0 H ALA A 6 0.991 0.853 2.808 1.00 0.00 H new ATOM 0 HA ALA A 6 3.598 0.637 4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.023 0.055 6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.468 1.525 5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.682 -0.036 4.885 1.00 0.00 H new ATOM 79 N ILE A 7 1.960 -1.925 3.158 1.00 0.00 N ATOM 80 CA ILE A 7 2.044 -3.368 2.901 1.00 0.00 C ATOM 81 C ILE A 7 2.699 -3.612 1.537 1.00 0.00 C ATOM 82 O ILE A 7 3.169 -4.692 1.235 1.00 0.00 O ATOM 83 CB ILE A 7 0.597 -3.843 2.999 1.00 0.00 C ATOM 84 CG1 ILE A 7 0.140 -4.360 1.670 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.318 -2.732 3.473 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.846 -5.689 1.460 1.00 0.00 C ATOM 0 H ILE A 7 1.129 -1.478 2.771 1.00 0.00 H new ATOM 0 HA ILE A 7 2.668 -3.921 3.603 1.00 0.00 H new ATOM 0 HB ILE A 7 0.552 -4.647 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.942 -4.489 1.655 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.389 -3.658 0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.341 -3.103 3.532 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.002 -2.392 4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.274 -1.900 2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.547 -6.112 0.501 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.925 -5.533 1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.573 -6.377 2.261 1.00 0.00 H new ATOM 98 N LEU A 8 2.757 -2.599 0.733 1.00 0.00 N ATOM 99 CA LEU A 8 3.390 -2.724 -0.604 1.00 0.00 C ATOM 100 C LEU A 8 4.882 -2.378 -0.504 1.00 0.00 C ATOM 101 O LEU A 8 5.666 -2.663 -1.388 1.00 0.00 O ATOM 102 CB LEU A 8 2.536 -1.784 -1.491 1.00 0.00 C ATOM 103 CG LEU A 8 3.384 -0.741 -2.196 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.134 0.068 -1.137 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.351 -1.453 -3.150 1.00 0.00 C ATOM 0 H LEU A 8 2.387 -1.673 0.946 1.00 0.00 H new ATOM 0 HA LEU A 8 3.396 -3.726 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.998 -2.375 -2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.787 -1.286 -0.875 1.00 0.00 H new ATOM 0 HG LEU A 8 2.768 -0.059 -2.782 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.750 0.824 -1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.417 0.555 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.771 -0.598 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.966 -0.714 -3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.992 -2.127 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.783 -2.025 -3.884 1.00 0.00 H new ATOM 117 N SER A 9 5.280 -1.798 0.588 1.00 0.00 N ATOM 118 CA SER A 9 6.720 -1.447 0.773 1.00 0.00 C ATOM 119 C SER A 9 7.473 -2.631 1.385 1.00 0.00 C ATOM 120 O SER A 9 8.204 -3.328 0.710 1.00 0.00 O ATOM 121 CB SER A 9 6.719 -0.257 1.731 1.00 0.00 C ATOM 122 OG SER A 9 6.876 0.945 0.988 1.00 0.00 O ATOM 0 H SER A 9 4.671 -1.549 1.367 1.00 0.00 H new ATOM 0 HA SER A 9 7.213 -1.208 -0.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.787 -0.230 2.295 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.527 -0.358 2.456 1.00 0.00 H new ATOM 0 HG SER A 9 6.023 1.426 0.961 1.00 0.00 H new ATOM 128 N SER A 10 7.291 -2.869 2.658 1.00 0.00 N ATOM 129 CA SER A 10 7.980 -4.000 3.312 1.00 0.00 C ATOM 130 C SER A 10 7.205 -4.449 4.553 1.00 0.00 C ATOM 131 O SER A 10 6.592 -5.503 4.497 1.00 0.00 O ATOM 132 CB SER A 10 9.362 -3.470 3.689 1.00 0.00 C ATOM 133 OG SER A 10 10.252 -4.564 3.863 1.00 0.00 O ATOM 134 OXT SER A 10 7.238 -3.731 5.539 1.00 0.00 O ATOM 0 H SER A 10 6.688 -2.319 3.270 1.00 0.00 H new ATOM 0 HA SER A 10 8.052 -4.870 2.659 1.00 0.00 H new ATOM 0 HB2 SER A 10 9.734 -2.804 2.910 1.00 0.00 H new ATOM 0 HB3 SER A 10 9.302 -2.885 4.607 1.00 0.00 H new ATOM 0 HG SER A 10 11.141 -4.228 4.103 1.00 0.00 H new TER 140 SER A 10