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 N :NH3+ -153:sc= 0.205 (180deg=0.0355) USER MOD Set 1.2: A 2 ASN :FLIP amide:sc= -0.0261 F(o=-0.57,f=0.18) USER MOD Single : A 1 SER OG : rot 65:sc= 0.105 USER MOD Single : A 3 ASN :FLIP amide:sc= -0.83 F(o=-2.8,f=-0.83) USER MOD Single : A 9 SER OG : rot 180:sc= -0.381 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.695 -4.520 7.445 1.00 0.00 N ATOM 2 CA SER A 1 -6.573 -4.189 6.286 1.00 0.00 C ATOM 3 C SER A 1 -6.224 -2.803 5.739 1.00 0.00 C ATOM 4 O SER A 1 -7.014 -1.881 5.805 1.00 0.00 O ATOM 5 CB SER A 1 -7.993 -4.202 6.850 1.00 0.00 C ATOM 6 OG SER A 1 -8.044 -3.386 8.013 1.00 0.00 O ATOM 0 H1 SER A 1 -5.595 -5.552 7.521 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.758 -4.091 7.304 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.118 -4.148 8.319 1.00 0.00 H new ATOM 0 HA SER A 1 -6.456 -4.894 5.463 1.00 0.00 H new ATOM 0 HB2 SER A 1 -8.697 -3.835 6.103 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.290 -5.222 7.094 1.00 0.00 H new ATOM 0 HG SER A 1 -7.867 -2.454 7.767 1.00 0.00 H new ATOM 14 N ASN A 2 -5.042 -2.648 5.206 1.00 0.00 N ATOM 15 CA ASN A 2 -4.632 -1.339 4.666 1.00 0.00 C ATOM 16 C ASN A 2 -4.759 -1.321 3.139 1.00 0.00 C ATOM 17 O ASN A 2 -5.353 -2.198 2.544 1.00 0.00 O ATOM 18 CB ASN A 2 -3.172 -1.172 5.088 1.00 0.00 C ATOM 19 CG ASN A 2 -3.107 -0.855 6.583 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.427 -1.779 7.447 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -2.759 0.243 6.968 1.00 0.00 N flip ATOM 0 H ASN A 2 -4.342 -3.386 5.125 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.259 -0.529 5.040 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.614 -2.083 4.874 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.706 -0.371 4.515 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.509 0.965 6.292 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.717 0.443 7.967 1.00 0.00 H new ATOM 28 N ASN A 3 -4.196 -0.325 2.504 1.00 0.00 N ATOM 29 CA ASN A 3 -4.262 -0.225 1.027 1.00 0.00 C ATOM 30 C ASN A 3 -3.494 1.022 0.579 1.00 0.00 C ATOM 31 O ASN A 3 -4.025 1.884 -0.094 1.00 0.00 O ATOM 32 CB ASN A 3 -5.751 -0.099 0.683 1.00 0.00 C ATOM 33 CG ASN A 3 -5.923 0.104 -0.826 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.928 -0.161 -1.630 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.975 0.510 -1.278 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.687 0.432 2.960 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.820 -1.087 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.284 -0.995 1.001 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.188 0.740 1.224 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.753 0.717 -0.652 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.080 0.643 -2.284 1.00 0.00 H new ATOM 42 N PHE A 4 -2.248 1.123 0.957 1.00 0.00 N ATOM 43 CA PHE A 4 -1.438 2.308 0.576 1.00 0.00 C ATOM 44 C PHE A 4 -0.007 1.845 0.272 1.00 0.00 C ATOM 45 O PHE A 4 0.199 0.965 -0.542 1.00 0.00 O ATOM 46 CB PHE A 4 -1.470 3.230 1.810 1.00 0.00 C ATOM 47 CG PHE A 4 -2.812 3.152 2.503 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.953 3.681 1.889 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.912 2.550 3.764 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.192 3.609 2.535 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.150 2.478 4.409 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.292 3.008 3.796 1.00 0.00 C ATOM 0 H PHE A 4 -1.756 0.428 1.518 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.815 2.823 -0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.680 2.944 2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.271 4.258 1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.877 4.145 0.917 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.032 2.141 4.238 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.072 4.017 2.061 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.226 2.013 5.381 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.248 2.953 4.295 1.00 0.00 H new ATOM 62 N GLY A 5 0.982 2.407 0.916 1.00 0.00 N ATOM 63 CA GLY A 5 2.376 1.967 0.653 1.00 0.00 C ATOM 64 C GLY A 5 2.893 1.146 1.839 1.00 0.00 C ATOM 65 O GLY A 5 4.017 0.683 1.837 1.00 0.00 O ATOM 0 H GLY A 5 0.882 3.148 1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.413 1.370 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.017 2.834 0.492 1.00 0.00 H new ATOM 69 N ALA A 6 2.087 0.963 2.856 1.00 0.00 N ATOM 70 CA ALA A 6 2.536 0.182 4.032 1.00 0.00 C ATOM 71 C ALA A 6 2.398 -1.305 3.767 1.00 0.00 C ATOM 72 O ALA A 6 3.160 -2.122 4.247 1.00 0.00 O ATOM 73 CB ALA A 6 1.617 0.611 5.170 1.00 0.00 C ATOM 0 H ALA A 6 1.135 1.325 2.915 1.00 0.00 H new ATOM 0 HA ALA A 6 3.585 0.363 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.888 0.074 6.079 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.721 1.683 5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.584 0.383 4.909 1.00 0.00 H new ATOM 79 N ILE A 7 1.430 -1.640 2.996 1.00 0.00 N ATOM 80 CA ILE A 7 1.176 -3.041 2.640 1.00 0.00 C ATOM 81 C ILE A 7 1.931 -3.377 1.349 1.00 0.00 C ATOM 82 O ILE A 7 2.128 -4.524 0.998 1.00 0.00 O ATOM 83 CB ILE A 7 -0.343 -3.122 2.523 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.724 -3.470 1.119 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.995 -1.816 2.929 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.371 -4.936 0.922 1.00 0.00 C ATOM 0 H ILE A 7 0.777 -0.975 2.580 1.00 0.00 H new ATOM 0 HA ILE A 7 1.530 -3.773 3.366 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.697 -3.900 3.200 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.788 -3.302 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.188 -2.844 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.077 -1.905 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.738 -1.587 3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.639 -1.015 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.631 -5.240 -0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.698 -5.077 1.080 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.927 -5.543 1.637 1.00 0.00 H new ATOM 98 N LEU A 8 2.373 -2.369 0.659 1.00 0.00 N ATOM 99 CA LEU A 8 3.132 -2.588 -0.608 1.00 0.00 C ATOM 100 C LEU A 8 4.628 -2.768 -0.325 1.00 0.00 C ATOM 101 O LEU A 8 5.444 -2.727 -1.225 1.00 0.00 O ATOM 102 CB LEU A 8 2.898 -1.322 -1.429 1.00 0.00 C ATOM 103 CG LEU A 8 1.807 -1.585 -2.465 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.526 -2.014 -1.750 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.548 -0.308 -3.261 1.00 0.00 C ATOM 0 H LEU A 8 2.242 -1.391 0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 2.803 -3.488 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.604 -0.500 -0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.821 -1.021 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 8 2.126 -2.376 -3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.256 -2.203 -2.486 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.715 -2.923 -1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.204 -1.222 -1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.770 -0.492 -4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.225 0.483 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.464 -0.002 -3.766 1.00 0.00 H new ATOM 117 N SER A 9 4.997 -2.965 0.913 1.00 0.00 N ATOM 118 CA SER A 9 6.441 -3.144 1.241 1.00 0.00 C ATOM 119 C SER A 9 6.596 -4.055 2.462 1.00 0.00 C ATOM 120 O SER A 9 7.367 -3.778 3.360 1.00 0.00 O ATOM 121 CB SER A 9 6.955 -1.739 1.550 1.00 0.00 C ATOM 122 OG SER A 9 6.659 -0.881 0.456 1.00 0.00 O ATOM 0 H SER A 9 4.362 -3.010 1.710 1.00 0.00 H new ATOM 0 HA SER A 9 6.995 -3.609 0.426 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.490 -1.361 2.460 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.030 -1.763 1.728 1.00 0.00 H new ATOM 0 HG SER A 9 6.986 0.022 0.651 1.00 0.00 H new ATOM 128 N SER A 10 5.873 -5.142 2.496 1.00 0.00 N ATOM 129 CA SER A 10 5.975 -6.074 3.637 1.00 0.00 C ATOM 130 C SER A 10 5.601 -7.493 3.202 1.00 0.00 C ATOM 131 O SER A 10 5.397 -8.324 4.071 1.00 0.00 O ATOM 132 CB SER A 10 4.993 -5.546 4.681 1.00 0.00 C ATOM 133 OG SER A 10 5.543 -5.729 5.979 1.00 0.00 O ATOM 134 OXT SER A 10 5.523 -7.724 2.006 1.00 0.00 O ATOM 0 H SER A 10 5.212 -5.420 1.771 1.00 0.00 H new ATOM 0 HA SER A 10 6.989 -6.127 4.033 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.791 -4.490 4.505 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.041 -6.071 4.600 1.00 0.00 H new ATOM 0 HG SER A 10 4.916 -5.390 6.651 1.00 0.00 H new TER 140 SER A 10