USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 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= 0.141 (180deg=0.0213) USER MOD Single : A 1 SER OG : rot 47:sc= 0.911 USER MOD Single : A 2 ASN : amide:sc= -0.508 X(o=-0.51,f=-0.51) USER MOD Single : A 3 ASN : amide:sc= -1.11! C(o=-1.1!,f=-2.4!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 36:sc= 0.462 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.339 -4.507 8.106 1.00 0.00 N ATOM 2 CA SER A 1 -5.257 -4.384 6.936 1.00 0.00 C ATOM 3 C SER A 1 -5.261 -2.945 6.415 1.00 0.00 C ATOM 4 O SER A 1 -5.900 -2.074 6.972 1.00 0.00 O ATOM 5 CB SER A 1 -6.637 -4.761 7.476 1.00 0.00 C ATOM 6 OG SER A 1 -6.936 -3.952 8.605 1.00 0.00 O ATOM 0 H1 SER A 1 -4.011 -5.491 8.188 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.521 -3.879 7.973 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.845 -4.237 8.974 1.00 0.00 H new ATOM 0 HA SER A 1 -4.955 -5.021 6.105 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.393 -4.621 6.703 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.656 -5.815 7.754 1.00 0.00 H new ATOM 0 HG SER A 1 -6.735 -3.015 8.399 1.00 0.00 H new ATOM 14 N ASN A 2 -4.556 -2.691 5.344 1.00 0.00 N ATOM 15 CA ASN A 2 -4.516 -1.330 4.779 1.00 0.00 C ATOM 16 C ASN A 2 -4.565 -1.390 3.249 1.00 0.00 C ATOM 17 O ASN A 2 -5.007 -2.365 2.673 1.00 0.00 O ATOM 18 CB ASN A 2 -3.196 -0.729 5.265 1.00 0.00 C ATOM 19 CG ASN A 2 -3.188 -0.677 6.795 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.922 0.084 7.392 1.00 0.00 O ATOM 21 ND2 ASN A 2 -2.381 -1.460 7.457 1.00 0.00 N ATOM 0 H ASN A 2 -4.003 -3.383 4.838 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.367 -0.727 5.094 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.358 -1.328 4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.069 0.273 4.856 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.367 -1.433 8.477 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.765 -2.099 6.955 1.00 0.00 H new ATOM 28 N ASN A 3 -4.112 -0.356 2.587 1.00 0.00 N ATOM 29 CA ASN A 3 -4.121 -0.337 1.110 1.00 0.00 C ATOM 30 C ASN A 3 -3.413 0.934 0.630 1.00 0.00 C ATOM 31 O ASN A 3 -3.993 1.787 -0.009 1.00 0.00 O ATOM 32 CB ASN A 3 -5.601 -0.337 0.720 1.00 0.00 C ATOM 33 CG ASN A 3 -5.725 -0.339 -0.799 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.079 -1.336 -1.395 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.444 0.748 -1.451 1.00 0.00 N ATOM 0 H ASN A 3 -3.732 0.484 3.023 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.603 -1.185 0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.098 -1.213 1.137 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.098 0.540 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.520 0.767 -2.468 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.147 1.583 -0.946 1.00 0.00 H new ATOM 42 N PHE A 4 -2.155 1.067 0.951 1.00 0.00 N ATOM 43 CA PHE A 4 -1.384 2.272 0.539 1.00 0.00 C ATOM 44 C PHE A 4 0.065 1.849 0.265 1.00 0.00 C ATOM 45 O PHE A 4 0.312 0.948 -0.514 1.00 0.00 O ATOM 46 CB PHE A 4 -1.457 3.233 1.739 1.00 0.00 C ATOM 47 CG PHE A 4 -2.864 3.298 2.287 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.873 3.931 1.555 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.154 2.729 3.533 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.175 3.993 2.065 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.456 2.792 4.045 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.467 3.425 3.311 1.00 0.00 C ATOM 0 H PHE A 4 -1.623 0.382 1.488 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.773 2.745 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.773 2.901 2.519 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.134 4.228 1.434 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.648 4.372 0.595 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.374 2.242 4.099 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.955 4.479 1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.680 2.353 5.006 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.471 3.475 3.706 1.00 0.00 H new ATOM 62 N GLY A 5 1.023 2.465 0.905 1.00 0.00 N ATOM 63 CA GLY A 5 2.437 2.064 0.682 1.00 0.00 C ATOM 64 C GLY A 5 2.918 1.223 1.871 1.00 0.00 C ATOM 65 O GLY A 5 4.053 0.791 1.913 1.00 0.00 O ATOM 0 H GLY A 5 0.885 3.226 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.524 1.492 -0.242 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.065 2.948 0.569 1.00 0.00 H new ATOM 69 N ALA A 6 2.068 0.994 2.842 1.00 0.00 N ATOM 70 CA ALA A 6 2.477 0.193 4.016 1.00 0.00 C ATOM 71 C ALA A 6 2.299 -1.288 3.739 1.00 0.00 C ATOM 72 O ALA A 6 3.020 -2.132 4.234 1.00 0.00 O ATOM 73 CB ALA A 6 1.553 0.640 5.142 1.00 0.00 C ATOM 0 H ALA A 6 1.106 1.333 2.863 1.00 0.00 H new ATOM 0 HA ALA A 6 3.528 0.341 4.265 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.794 0.089 6.051 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.685 1.707 5.319 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.518 0.444 4.863 1.00 0.00 H new ATOM 79 N ILE A 7 1.334 -1.587 2.948 1.00 0.00 N ATOM 80 CA ILE A 7 1.034 -2.978 2.582 1.00 0.00 C ATOM 81 C ILE A 7 1.800 -3.344 1.308 1.00 0.00 C ATOM 82 O ILE A 7 1.956 -4.499 0.961 1.00 0.00 O ATOM 83 CB ILE A 7 -0.485 -2.997 2.433 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.850 -3.321 1.017 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.088 -1.666 2.833 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.551 -4.799 0.821 1.00 0.00 C ATOM 0 H ILE A 7 0.715 -0.898 2.522 1.00 0.00 H new ATOM 0 HA ILE A 7 1.346 -3.724 3.313 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.886 -3.763 3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.903 -3.110 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.274 -2.713 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.171 -1.708 2.717 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.842 -1.453 3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.685 -0.878 2.197 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.801 -5.088 -0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.508 -4.983 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.146 -5.386 1.520 1.00 0.00 H new ATOM 98 N LEU A 8 2.302 -2.359 0.632 1.00 0.00 N ATOM 99 CA LEU A 8 3.079 -2.610 -0.609 1.00 0.00 C ATOM 100 C LEU A 8 4.572 -2.735 -0.269 1.00 0.00 C ATOM 101 O LEU A 8 5.374 -3.187 -1.060 1.00 0.00 O ATOM 102 CB LEU A 8 2.690 -1.423 -1.525 1.00 0.00 C ATOM 103 CG LEU A 8 3.906 -0.656 -2.010 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.680 -0.157 -0.792 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.764 -1.584 -2.880 1.00 0.00 C ATOM 0 H LEU A 8 2.207 -1.376 0.888 1.00 0.00 H new ATOM 0 HA LEU A 8 2.862 -3.548 -1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.131 -1.796 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.029 -0.748 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 8 3.616 0.204 -2.614 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.559 0.397 -1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.041 0.496 -0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.994 -1.008 -0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.641 -1.043 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.082 -2.444 -2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.179 -1.926 -3.734 1.00 0.00 H new ATOM 117 N SER A 9 4.938 -2.364 0.923 1.00 0.00 N ATOM 118 CA SER A 9 6.367 -2.471 1.338 1.00 0.00 C ATOM 119 C SER A 9 6.648 -3.862 1.914 1.00 0.00 C ATOM 120 O SER A 9 7.423 -4.623 1.370 1.00 0.00 O ATOM 121 CB SER A 9 6.549 -1.400 2.412 1.00 0.00 C ATOM 122 OG SER A 9 7.798 -1.596 3.063 1.00 0.00 O ATOM 0 H SER A 9 4.309 -1.989 1.633 1.00 0.00 H new ATOM 0 HA SER A 9 7.051 -2.330 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.512 -0.408 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.736 -1.453 3.136 1.00 0.00 H new ATOM 0 HG SER A 9 7.919 -0.909 3.752 1.00 0.00 H new ATOM 128 N SER A 10 6.019 -4.199 3.008 1.00 0.00 N ATOM 129 CA SER A 10 6.235 -5.527 3.616 1.00 0.00 C ATOM 130 C SER A 10 5.014 -5.939 4.442 1.00 0.00 C ATOM 131 O SER A 10 3.948 -5.399 4.197 1.00 0.00 O ATOM 132 CB SER A 10 7.469 -5.371 4.503 1.00 0.00 C ATOM 133 OG SER A 10 8.625 -5.754 3.771 1.00 0.00 O ATOM 134 OXT SER A 10 5.167 -6.787 5.306 1.00 0.00 O ATOM 0 H SER A 10 5.360 -3.600 3.505 1.00 0.00 H new ATOM 0 HA SER A 10 6.379 -6.304 2.865 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.562 -4.338 4.838 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.369 -5.988 5.396 1.00 0.00 H new ATOM 0 HG SER A 10 8.521 -5.489 2.833 1.00 0.00 H new TER 140 SER A 10