USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=6 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 Set 1.1: A 1 SER OG : rot 180:sc= 0.85 USER MOD Set 1.2: A 2 ASN :FLIP amide:sc= -1.43! C(o=-1.8!,f=-0.58!) USER MOD Single : A 1 SER N :NH3+ -170:sc= -0.0504 (180deg=-0.18) USER MOD Single : A 3 ASN :FLIP amide:sc= -2.06! C(o=-2.9!,f=-2.1!) USER MOD Single : A 9 SER OG : rot 180:sc= -0.19 USER MOD Single : A 10 SER OG : rot -14:sc= 0.626 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.827 -6.188 1.015 1.00 0.00 N ATOM 2 CA SER A 1 -6.142 -6.373 2.326 1.00 0.00 C ATOM 3 C SER A 1 -5.543 -5.046 2.805 1.00 0.00 C ATOM 4 O SER A 1 -5.356 -4.832 3.987 1.00 0.00 O ATOM 5 CB SER A 1 -5.039 -7.394 2.057 1.00 0.00 C ATOM 6 OG SER A 1 -4.040 -6.802 1.237 1.00 0.00 O ATOM 0 H1 SER A 1 -7.370 -7.044 0.783 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.472 -5.374 1.072 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.118 -6.017 0.274 1.00 0.00 H new ATOM 0 HA SER A 1 -6.827 -6.709 3.104 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.602 -7.730 2.997 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.454 -8.274 1.566 1.00 0.00 H new ATOM 0 HG SER A 1 -3.330 -7.455 1.064 1.00 0.00 H new ATOM 14 N ASN A 2 -5.244 -4.154 1.897 1.00 0.00 N ATOM 15 CA ASN A 2 -4.669 -2.853 2.288 1.00 0.00 C ATOM 16 C ASN A 2 -5.244 -1.724 1.429 1.00 0.00 C ATOM 17 O ASN A 2 -6.275 -1.870 0.804 1.00 0.00 O ATOM 18 CB ASN A 2 -3.163 -2.991 2.059 1.00 0.00 C ATOM 19 CG ASN A 2 -2.894 -3.277 0.579 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.488 -2.309 -0.197 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -3.055 -4.392 0.124 1.00 0.00 N flip ATOM 0 H ASN A 2 -5.379 -4.282 0.894 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.902 -2.604 3.323 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.653 -2.076 2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.763 -3.797 2.674 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.372 -5.149 0.730 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.873 -4.571 -0.864 1.00 0.00 H new ATOM 28 N ASN A 3 -4.570 -0.604 1.388 1.00 0.00 N ATOM 29 CA ASN A 3 -5.045 0.545 0.570 1.00 0.00 C ATOM 30 C ASN A 3 -4.040 1.692 0.669 1.00 0.00 C ATOM 31 O ASN A 3 -4.389 2.852 0.573 1.00 0.00 O ATOM 32 CB ASN A 3 -6.392 0.956 1.172 1.00 0.00 C ATOM 33 CG ASN A 3 -7.529 0.440 0.291 1.00 0.00 C ATOM 34 OD1 ASN A 3 -7.389 0.451 -1.005 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -8.557 0.020 0.787 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.700 -0.437 1.894 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.147 0.287 -0.484 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.489 0.553 2.180 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.448 2.041 1.256 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.667 0.011 1.801 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.309 -0.323 0.189 1.00 0.00 H new ATOM 42 N PHE A 4 -2.793 1.367 0.882 1.00 0.00 N ATOM 43 CA PHE A 4 -1.749 2.402 1.015 1.00 0.00 C ATOM 44 C PHE A 4 -0.442 1.844 0.446 1.00 0.00 C ATOM 45 O PHE A 4 -0.449 1.033 -0.460 1.00 0.00 O ATOM 46 CB PHE A 4 -1.615 2.620 2.529 1.00 0.00 C ATOM 47 CG PHE A 4 -2.813 2.060 3.266 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.963 2.840 3.433 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.770 0.755 3.776 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.069 2.317 4.114 1.00 0.00 C ATOM 51 CE2 PHE A 4 -3.877 0.234 4.455 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.026 1.015 4.624 1.00 0.00 C ATOM 0 H PHE A 4 -2.456 0.408 0.970 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.983 3.328 0.490 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.705 2.141 2.890 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.519 3.685 2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.997 3.844 3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.883 0.152 3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.956 2.919 4.246 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.845 -0.771 4.849 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.880 0.612 5.148 1.00 0.00 H new ATOM 62 N GLY A 5 0.673 2.245 0.987 1.00 0.00 N ATOM 63 CA GLY A 5 1.971 1.712 0.498 1.00 0.00 C ATOM 64 C GLY A 5 2.724 1.107 1.683 1.00 0.00 C ATOM 65 O GLY A 5 3.933 0.985 1.664 1.00 0.00 O ATOM 0 H GLY A 5 0.740 2.920 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.805 0.957 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.560 2.508 0.042 1.00 0.00 H new ATOM 69 N ALA A 6 2.017 0.741 2.725 1.00 0.00 N ATOM 70 CA ALA A 6 2.690 0.165 3.912 1.00 0.00 C ATOM 71 C ALA A 6 2.880 -1.332 3.756 1.00 0.00 C ATOM 72 O ALA A 6 3.840 -1.915 4.223 1.00 0.00 O ATOM 73 CB ALA A 6 1.768 0.478 5.087 1.00 0.00 C ATOM 0 H ALA A 6 1.003 0.820 2.797 1.00 0.00 H new ATOM 0 HA ALA A 6 3.686 0.584 4.055 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.201 0.081 6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.649 1.558 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.794 0.019 4.917 1.00 0.00 H new ATOM 79 N ILE A 7 1.962 -1.940 3.101 1.00 0.00 N ATOM 80 CA ILE A 7 2.008 -3.389 2.867 1.00 0.00 C ATOM 81 C ILE A 7 2.712 -3.671 1.532 1.00 0.00 C ATOM 82 O ILE A 7 3.062 -4.791 1.216 1.00 0.00 O ATOM 83 CB ILE A 7 0.543 -3.814 2.921 1.00 0.00 C ATOM 84 CG1 ILE A 7 0.116 -4.343 1.588 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.351 -2.665 3.343 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.761 -5.712 1.446 1.00 0.00 C ATOM 0 H ILE A 7 1.147 -1.475 2.701 1.00 0.00 H new ATOM 0 HA ILE A 7 2.584 -3.957 3.597 1.00 0.00 H new ATOM 0 HB ILE A 7 0.445 -4.602 3.668 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.970 -4.417 1.529 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.435 -3.678 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.387 -3.002 3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.055 -2.318 4.333 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.254 -1.847 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.482 -6.148 0.486 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.845 -5.611 1.497 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.419 -6.361 2.252 1.00 0.00 H new ATOM 98 N LEU A 8 2.949 -2.648 0.765 1.00 0.00 N ATOM 99 CA LEU A 8 3.645 -2.831 -0.542 1.00 0.00 C ATOM 100 C LEU A 8 5.164 -2.783 -0.353 1.00 0.00 C ATOM 101 O LEU A 8 5.868 -2.111 -1.080 1.00 0.00 O ATOM 102 CB LEU A 8 3.174 -1.664 -1.405 1.00 0.00 C ATOM 103 CG LEU A 8 2.065 -2.149 -2.337 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.900 -2.686 -1.504 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.585 -0.985 -3.203 1.00 0.00 C ATOM 0 H LEU A 8 2.690 -1.686 0.985 1.00 0.00 H new ATOM 0 HA LEU A 8 3.418 -3.795 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.808 -0.854 -0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.006 -1.266 -1.986 1.00 0.00 H new ATOM 0 HG LEU A 8 2.447 -2.943 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.108 -3.033 -2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.246 -3.516 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.515 -1.893 -0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.794 -1.329 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.201 -0.190 -2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.417 -0.605 -3.795 1.00 0.00 H new ATOM 117 N SER A 9 5.671 -3.494 0.619 1.00 0.00 N ATOM 118 CA SER A 9 7.143 -3.496 0.860 1.00 0.00 C ATOM 119 C SER A 9 7.575 -4.834 1.466 1.00 0.00 C ATOM 120 O SER A 9 8.543 -5.433 1.042 1.00 0.00 O ATOM 121 CB SER A 9 7.385 -2.357 1.849 1.00 0.00 C ATOM 122 OG SER A 9 7.001 -1.126 1.251 1.00 0.00 O ATOM 0 H SER A 9 5.128 -4.075 1.258 1.00 0.00 H new ATOM 0 HA SER A 9 7.713 -3.363 -0.060 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.813 -2.525 2.762 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.437 -2.324 2.133 1.00 0.00 H new ATOM 0 HG SER A 9 7.154 -0.393 1.884 1.00 0.00 H new ATOM 128 N SER A 10 6.857 -5.308 2.448 1.00 0.00 N ATOM 129 CA SER A 10 7.208 -6.598 3.075 1.00 0.00 C ATOM 130 C SER A 10 5.968 -7.235 3.709 1.00 0.00 C ATOM 131 O SER A 10 5.366 -6.596 4.558 1.00 0.00 O ATOM 132 CB SER A 10 8.254 -6.262 4.137 1.00 0.00 C ATOM 133 OG SER A 10 9.402 -5.709 3.506 1.00 0.00 O ATOM 134 OXT SER A 10 5.641 -8.349 3.335 1.00 0.00 O ATOM 0 H SER A 10 6.036 -4.847 2.841 1.00 0.00 H new ATOM 0 HA SER A 10 7.592 -7.316 2.350 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.844 -5.554 4.857 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.527 -7.159 4.692 1.00 0.00 H new ATOM 0 HG SER A 10 9.357 -5.876 2.541 1.00 0.00 H new TER 140 SER A 10