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 Single : A 1 SER N :NH3+ -141:sc= 0.069 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN :FLIP amide:sc= -0.618 F(o=-1.5,f=-0.62) USER MOD Single : A 3 ASN :FLIP amide:sc= -1.87! C(o=-2.8!,f=-1.9!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -51:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.542 5.286 8.640 1.00 0.00 N ATOM 2 CA SER A 1 -3.022 5.022 7.267 1.00 0.00 C ATOM 3 C SER A 1 -4.176 4.667 6.324 1.00 0.00 C ATOM 4 O SER A 1 -5.315 5.013 6.567 1.00 0.00 O ATOM 5 CB SER A 1 -2.073 3.834 7.427 1.00 0.00 C ATOM 6 OG SER A 1 -2.833 2.648 7.612 1.00 0.00 O ATOM 0 H1 SER A 1 -3.023 6.083 9.061 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.554 5.521 8.589 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.413 4.439 9.229 1.00 0.00 H new ATOM 0 HA SER A 1 -2.520 5.890 6.840 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.438 3.739 6.546 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.413 3.993 8.280 1.00 0.00 H new ATOM 0 HG SER A 1 -2.228 1.884 7.713 1.00 0.00 H new ATOM 14 N ASN A 2 -3.889 3.974 5.254 1.00 0.00 N ATOM 15 CA ASN A 2 -4.951 3.591 4.306 1.00 0.00 C ATOM 16 C ASN A 2 -4.762 2.137 3.854 1.00 0.00 C ATOM 17 O ASN A 2 -5.262 1.221 4.475 1.00 0.00 O ATOM 18 CB ASN A 2 -4.823 4.566 3.131 1.00 0.00 C ATOM 19 CG ASN A 2 -5.110 5.988 3.616 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.157 6.675 4.184 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -6.212 6.481 3.476 1.00 0.00 N flip ATOM 0 H ASN A 2 -2.952 3.659 5.002 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.943 3.646 4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.821 4.510 2.706 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.521 4.292 2.340 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.958 5.945 3.032 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.391 7.431 3.802 1.00 0.00 H new ATOM 28 N ASN A 3 -4.038 1.914 2.780 1.00 0.00 N ATOM 29 CA ASN A 3 -3.809 0.527 2.287 1.00 0.00 C ATOM 30 C ASN A 3 -3.066 0.566 0.950 1.00 0.00 C ATOM 31 O ASN A 3 -3.329 -0.221 0.062 1.00 0.00 O ATOM 32 CB ASN A 3 -5.201 -0.087 2.100 1.00 0.00 C ATOM 33 CG ASN A 3 -5.466 -1.113 3.203 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.483 -1.850 3.641 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.580 -1.248 3.670 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.594 2.644 2.223 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.206 -0.055 2.983 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.960 0.695 2.127 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.270 -0.564 1.122 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.349 -0.672 3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.745 -1.937 4.404 1.00 0.00 H new ATOM 42 N PHE A 4 -2.147 1.483 0.790 1.00 0.00 N ATOM 43 CA PHE A 4 -1.399 1.569 -0.505 1.00 0.00 C ATOM 44 C PHE A 4 0.037 2.070 -0.287 1.00 0.00 C ATOM 45 O PHE A 4 0.795 2.227 -1.224 1.00 0.00 O ATOM 46 CB PHE A 4 -2.194 2.561 -1.352 1.00 0.00 C ATOM 47 CG PHE A 4 -3.653 2.180 -1.320 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.138 1.185 -2.174 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.517 2.821 -0.425 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.493 0.832 -2.135 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.872 2.470 -0.387 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.360 1.476 -1.244 1.00 0.00 C ATOM 0 H PHE A 4 -1.882 2.173 1.493 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.309 0.594 -0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.061 3.573 -0.969 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.827 2.558 -2.378 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.469 0.690 -2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.139 3.586 0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.869 0.062 -2.793 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.540 2.965 0.302 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.405 1.206 -1.218 1.00 0.00 H new ATOM 62 N GLY A 5 0.423 2.294 0.940 1.00 0.00 N ATOM 63 CA GLY A 5 1.810 2.751 1.231 1.00 0.00 C ATOM 64 C GLY A 5 2.352 1.896 2.378 1.00 0.00 C ATOM 65 O GLY A 5 3.321 2.236 3.028 1.00 0.00 O ATOM 0 H GLY A 5 -0.171 2.178 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.440 2.648 0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.815 3.806 1.505 1.00 0.00 H new ATOM 69 N ALA A 6 1.693 0.799 2.642 1.00 0.00 N ATOM 70 CA ALA A 6 2.079 -0.091 3.736 1.00 0.00 C ATOM 71 C ALA A 6 1.896 -1.546 3.337 1.00 0.00 C ATOM 72 O ALA A 6 2.454 -2.453 3.923 1.00 0.00 O ATOM 73 CB ALA A 6 1.068 0.260 4.787 1.00 0.00 C ATOM 0 H ALA A 6 0.877 0.487 2.116 1.00 0.00 H new ATOM 0 HA ALA A 6 3.119 0.022 4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.244 -0.344 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.159 1.316 5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.065 0.063 4.408 1.00 0.00 H new ATOM 79 N ILE A 7 1.106 -1.752 2.344 1.00 0.00 N ATOM 80 CA ILE A 7 0.828 -3.108 1.850 1.00 0.00 C ATOM 81 C ILE A 7 1.979 -3.567 0.940 1.00 0.00 C ATOM 82 O ILE A 7 2.103 -4.728 0.603 1.00 0.00 O ATOM 83 CB ILE A 7 -0.537 -2.997 1.161 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.384 -3.251 -0.301 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.178 -1.639 1.382 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.158 -4.746 -0.452 1.00 0.00 C ATOM 0 H ILE A 7 0.624 -1.011 1.836 1.00 0.00 H new ATOM 0 HA ILE A 7 0.776 -3.873 2.625 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.193 -3.747 1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.274 -2.935 -0.846 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.456 -2.688 -0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.143 -1.605 0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.322 -1.474 2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.530 -0.861 0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.039 -4.991 -1.507 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.742 -5.035 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.015 -5.286 -0.049 1.00 0.00 H new ATOM 98 N LEU A 8 2.847 -2.666 0.579 1.00 0.00 N ATOM 99 CA LEU A 8 4.012 -3.045 -0.279 1.00 0.00 C ATOM 100 C LEU A 8 5.146 -3.606 0.578 1.00 0.00 C ATOM 101 O LEU A 8 6.120 -4.132 0.076 1.00 0.00 O ATOM 102 CB LEU A 8 4.472 -1.749 -0.967 1.00 0.00 C ATOM 103 CG LEU A 8 3.311 -1.053 -1.701 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.297 -2.078 -2.213 1.00 0.00 C ATOM 105 CD2 LEU A 8 2.615 -0.071 -0.753 1.00 0.00 C ATOM 0 H LEU A 8 2.804 -1.681 0.839 1.00 0.00 H new ATOM 0 HA LEU A 8 3.736 -3.812 -1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.892 -1.071 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.268 -1.976 -1.677 1.00 0.00 H new ATOM 0 HG LEU A 8 3.719 -0.513 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.486 -1.562 -2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.789 -2.762 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.892 -2.641 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.794 0.420 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.224 -0.612 0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.331 0.679 -0.417 1.00 0.00 H new ATOM 117 N SER A 9 5.022 -3.497 1.866 1.00 0.00 N ATOM 118 CA SER A 9 6.082 -4.021 2.774 1.00 0.00 C ATOM 119 C SER A 9 5.741 -5.447 3.215 1.00 0.00 C ATOM 120 O SER A 9 6.568 -6.336 3.169 1.00 0.00 O ATOM 121 CB SER A 9 6.085 -3.074 3.974 1.00 0.00 C ATOM 122 OG SER A 9 7.219 -2.221 3.896 1.00 0.00 O ATOM 0 H SER A 9 4.227 -3.065 2.336 1.00 0.00 H new ATOM 0 HA SER A 9 7.057 -4.062 2.288 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.170 -2.482 3.987 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.108 -3.645 4.902 1.00 0.00 H new ATOM 0 HG SER A 9 7.223 -1.611 4.663 1.00 0.00 H new ATOM 128 N SER A 10 4.525 -5.668 3.636 1.00 0.00 N ATOM 129 CA SER A 10 4.118 -7.017 4.074 1.00 0.00 C ATOM 130 C SER A 10 2.610 -7.199 3.893 1.00 0.00 C ATOM 131 O SER A 10 2.014 -7.885 4.709 1.00 0.00 O ATOM 132 CB SER A 10 4.505 -7.095 5.550 1.00 0.00 C ATOM 133 OG SER A 10 4.450 -8.449 5.979 1.00 0.00 O ATOM 134 OXT SER A 10 2.076 -6.651 2.943 1.00 0.00 O ATOM 0 H SER A 10 3.795 -4.958 3.693 1.00 0.00 H new ATOM 0 HA SER A 10 4.600 -7.803 3.492 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.509 -6.696 5.696 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.829 -6.484 6.148 1.00 0.00 H new ATOM 0 HG SER A 10 3.586 -8.837 5.727 1.00 0.00 H new TER 140 SER A 10