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+ -118:sc= 0.115 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.337 X(o=-0.34,f=0) USER MOD Single : A 3 ASN : amide:sc= -0.0568 X(o=-0.057,f=-0.24) 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 0.041 7.118 4.735 1.00 0.00 N ATOM 2 CA SER A 1 -0.608 6.081 3.880 1.00 0.00 C ATOM 3 C SER A 1 -1.617 5.272 4.701 1.00 0.00 C ATOM 4 O SER A 1 -1.742 5.448 5.897 1.00 0.00 O ATOM 5 CB SER A 1 0.539 5.186 3.406 1.00 0.00 C ATOM 6 OG SER A 1 1.296 5.876 2.420 1.00 0.00 O ATOM 0 H1 SER A 1 -0.182 8.063 4.363 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.314 7.037 5.709 1.00 0.00 H new ATOM 0 H3 SER A 1 1.071 6.978 4.729 1.00 0.00 H new ATOM 0 HA SER A 1 -1.157 6.518 3.046 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.177 4.916 4.248 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.145 4.257 2.994 1.00 0.00 H new ATOM 0 HG SER A 1 2.033 5.306 2.115 1.00 0.00 H new ATOM 14 N ASN A 2 -2.333 4.382 4.064 1.00 0.00 N ATOM 15 CA ASN A 2 -3.322 3.558 4.785 1.00 0.00 C ATOM 16 C ASN A 2 -3.289 2.122 4.258 1.00 0.00 C ATOM 17 O ASN A 2 -2.822 1.215 4.920 1.00 0.00 O ATOM 18 CB ASN A 2 -4.676 4.212 4.505 1.00 0.00 C ATOM 19 CG ASN A 2 -5.649 3.868 5.635 1.00 0.00 C ATOM 20 OD1 ASN A 2 -6.112 4.742 6.342 1.00 0.00 O ATOM 21 ND2 ASN A 2 -5.983 2.622 5.835 1.00 0.00 N ATOM 0 H ASN A 2 -2.267 4.196 3.063 1.00 0.00 H new ATOM 0 HA ASN A 2 -3.118 3.508 5.855 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.561 5.293 4.426 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.071 3.863 3.551 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.632 2.382 6.584 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.595 1.888 5.242 1.00 0.00 H new ATOM 28 N ASN A 3 -3.771 1.916 3.064 1.00 0.00 N ATOM 29 CA ASN A 3 -3.767 0.572 2.470 1.00 0.00 C ATOM 30 C ASN A 3 -3.153 0.642 1.073 1.00 0.00 C ATOM 31 O ASN A 3 -3.718 0.166 0.108 1.00 0.00 O ATOM 32 CB ASN A 3 -5.237 0.149 2.405 1.00 0.00 C ATOM 33 CG ASN A 3 -5.451 -1.092 3.274 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.704 -2.046 3.184 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.446 -1.117 4.116 1.00 0.00 N ATOM 0 H ASN A 3 -4.173 2.643 2.472 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.181 -0.143 3.048 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.876 0.962 2.750 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.520 -0.063 1.374 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.599 -1.939 4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.072 -0.315 4.190 1.00 0.00 H new ATOM 42 N PHE A 4 -2.000 1.248 0.963 1.00 0.00 N ATOM 43 CA PHE A 4 -1.340 1.376 -0.369 1.00 0.00 C ATOM 44 C PHE A 4 0.164 1.288 -0.210 1.00 0.00 C ATOM 45 O PHE A 4 0.827 0.438 -0.769 1.00 0.00 O ATOM 46 CB PHE A 4 -1.742 2.760 -0.883 1.00 0.00 C ATOM 47 CG PHE A 4 -3.200 3.017 -0.584 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.190 2.402 -1.357 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.559 3.873 0.464 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.542 2.645 -1.085 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.912 4.114 0.738 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.902 3.502 -0.038 1.00 0.00 C ATOM 0 H PHE A 4 -1.486 1.661 1.741 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.639 0.585 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.125 3.525 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.565 2.824 -1.957 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.912 1.740 -2.164 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.794 4.347 1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.307 2.171 -1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.190 4.772 1.548 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.945 3.691 0.171 1.00 0.00 H new ATOM 62 N GLY A 5 0.682 2.159 0.568 1.00 0.00 N ATOM 63 CA GLY A 5 2.149 2.176 0.836 1.00 0.00 C ATOM 64 C GLY A 5 2.455 1.182 1.957 1.00 0.00 C ATOM 65 O GLY A 5 3.553 0.675 2.076 1.00 0.00 O ATOM 0 H GLY A 5 0.152 2.885 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.701 1.910 -0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.469 3.178 1.122 1.00 0.00 H new ATOM 69 N ALA A 6 1.479 0.904 2.779 1.00 0.00 N ATOM 70 CA ALA A 6 1.671 -0.048 3.899 1.00 0.00 C ATOM 71 C ALA A 6 1.602 -1.478 3.398 1.00 0.00 C ATOM 72 O ALA A 6 2.147 -2.397 3.976 1.00 0.00 O ATOM 73 CB ALA A 6 0.504 0.222 4.829 1.00 0.00 C ATOM 0 H ALA A 6 0.543 1.306 2.716 1.00 0.00 H new ATOM 0 HA ALA A 6 2.639 0.078 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.565 -0.442 5.691 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.539 1.258 5.165 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.432 0.044 4.300 1.00 0.00 H new ATOM 79 N ILE A 7 0.927 -1.648 2.319 1.00 0.00 N ATOM 80 CA ILE A 7 0.770 -2.977 1.710 1.00 0.00 C ATOM 81 C ILE A 7 1.994 -3.278 0.831 1.00 0.00 C ATOM 82 O ILE A 7 2.216 -4.393 0.398 1.00 0.00 O ATOM 83 CB ILE A 7 -0.553 -2.893 0.949 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.300 -3.069 -0.511 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.258 -1.574 1.195 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.020 -4.549 -0.722 1.00 0.00 C ATOM 0 H ILE A 7 0.460 -0.895 1.814 1.00 0.00 H new ATOM 0 HA ILE A 7 0.729 -3.803 2.420 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.203 -3.689 1.312 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.162 -2.749 -1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.547 -2.463 -0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.194 -1.552 0.637 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.467 -1.466 2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.620 -0.754 0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.173 -4.736 -1.778 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.852 -4.841 -0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.884 -5.132 -0.402 1.00 0.00 H new ATOM 98 N LEU A 8 2.809 -2.289 0.599 1.00 0.00 N ATOM 99 CA LEU A 8 4.037 -2.495 -0.225 1.00 0.00 C ATOM 100 C LEU A 8 5.177 -2.972 0.653 1.00 0.00 C ATOM 101 O LEU A 8 5.847 -3.948 0.377 1.00 0.00 O ATOM 102 CB LEU A 8 4.355 -1.121 -0.820 1.00 0.00 C ATOM 103 CG LEU A 8 3.804 -1.034 -2.246 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.332 -1.452 -2.257 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.927 0.406 -2.746 1.00 0.00 C ATOM 0 H LEU A 8 2.678 -1.339 0.946 1.00 0.00 H new ATOM 0 HA LEU A 8 3.894 -3.248 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.917 -0.337 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.433 -0.958 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 8 4.372 -1.700 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.943 -1.389 -3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.242 -2.477 -1.897 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.760 -0.788 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.536 0.473 -3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.358 1.068 -2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.975 0.705 -2.740 1.00 0.00 H new ATOM 117 N SER A 9 5.380 -2.274 1.705 1.00 0.00 N ATOM 118 CA SER A 9 6.464 -2.625 2.668 1.00 0.00 C ATOM 119 C SER A 9 6.123 -2.090 4.066 1.00 0.00 C ATOM 120 O SER A 9 5.649 -2.816 4.918 1.00 0.00 O ATOM 121 CB SER A 9 7.719 -1.950 2.116 1.00 0.00 C ATOM 122 OG SER A 9 8.791 -2.128 3.033 1.00 0.00 O ATOM 0 H SER A 9 4.835 -1.450 1.960 1.00 0.00 H new ATOM 0 HA SER A 9 6.598 -3.702 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.979 -2.377 1.147 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.534 -0.888 1.957 1.00 0.00 H new ATOM 0 HG SER A 9 9.598 -1.697 2.681 1.00 0.00 H new ATOM 128 N SER A 10 6.349 -0.823 4.304 1.00 0.00 N ATOM 129 CA SER A 10 6.034 -0.241 5.625 1.00 0.00 C ATOM 130 C SER A 10 5.808 1.269 5.503 1.00 0.00 C ATOM 131 O SER A 10 4.660 1.681 5.528 1.00 0.00 O ATOM 132 CB SER A 10 7.247 -0.543 6.503 1.00 0.00 C ATOM 133 OG SER A 10 7.234 0.317 7.635 1.00 0.00 O ATOM 134 OXT SER A 10 6.788 1.987 5.388 1.00 0.00 O ATOM 0 H SER A 10 6.742 -0.168 3.628 1.00 0.00 H new ATOM 0 HA SER A 10 5.121 -0.660 6.049 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.228 -1.585 6.823 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.166 -0.401 5.935 1.00 0.00 H new ATOM 0 HG SER A 10 8.010 0.124 8.201 1.00 0.00 H new TER 140 SER A 10