USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.383 K(o=-0.38,f=-3.2!) USER MOD Single : A 3 ASN : amide:sc= 1.12 K(o=1.1,f=-0.46) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 34:sc= 0.565 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.497 -3.461 7.542 1.00 0.00 N ATOM 2 CA SER A 1 -1.865 -3.705 6.117 1.00 0.00 C ATOM 3 C SER A 1 -3.270 -3.166 5.833 1.00 0.00 C ATOM 4 O SER A 1 -4.241 -3.598 6.424 1.00 0.00 O ATOM 5 CB SER A 1 -1.832 -5.224 5.955 1.00 0.00 C ATOM 6 OG SER A 1 -0.600 -5.604 5.356 1.00 0.00 O ATOM 0 H1 SER A 1 -0.542 -3.831 7.722 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.515 -2.439 7.735 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.178 -3.942 8.164 1.00 0.00 H new ATOM 0 HA SER A 1 -1.188 -3.206 5.424 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.943 -5.708 6.926 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.667 -5.554 5.337 1.00 0.00 H new ATOM 0 HG SER A 1 -0.574 -6.578 5.252 1.00 0.00 H new ATOM 14 N ASN A 2 -3.385 -2.227 4.932 1.00 0.00 N ATOM 15 CA ASN A 2 -4.707 -1.664 4.605 1.00 0.00 C ATOM 16 C ASN A 2 -4.851 -1.462 3.093 1.00 0.00 C ATOM 17 O ASN A 2 -5.522 -2.220 2.420 1.00 0.00 O ATOM 18 CB ASN A 2 -4.774 -0.327 5.345 1.00 0.00 C ATOM 19 CG ASN A 2 -5.167 -0.570 6.804 1.00 0.00 C ATOM 20 OD1 ASN A 2 -5.761 -1.579 7.126 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.858 0.321 7.706 1.00 0.00 N ATOM 0 H ASN A 2 -2.606 -1.828 4.409 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.517 -2.329 4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.808 0.176 5.296 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.500 0.330 4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.115 0.170 8.681 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.359 1.169 7.436 1.00 0.00 H new ATOM 28 N ASN A 3 -4.224 -0.447 2.550 1.00 0.00 N ATOM 29 CA ASN A 3 -4.322 -0.194 1.082 1.00 0.00 C ATOM 30 C ASN A 3 -3.570 1.091 0.718 1.00 0.00 C ATOM 31 O ASN A 3 -4.140 2.034 0.204 1.00 0.00 O ATOM 32 CB ASN A 3 -5.820 -0.045 0.782 1.00 0.00 C ATOM 33 CG ASN A 3 -6.224 -1.026 -0.321 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.512 -0.626 -1.431 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.256 -2.305 -0.060 1.00 0.00 N ATOM 0 H ASN A 3 -3.647 0.219 3.064 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.879 -1.003 0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.402 -0.236 1.683 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.039 0.977 0.472 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.523 -2.968 -0.788 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.014 -2.642 0.872 1.00 0.00 H new ATOM 42 N PHE A 4 -2.292 1.131 0.983 1.00 0.00 N ATOM 43 CA PHE A 4 -1.489 2.345 0.662 1.00 0.00 C ATOM 44 C PHE A 4 -0.065 1.911 0.298 1.00 0.00 C ATOM 45 O PHE A 4 0.131 1.066 -0.554 1.00 0.00 O ATOM 46 CB PHE A 4 -1.493 3.185 1.949 1.00 0.00 C ATOM 47 CG PHE A 4 -2.901 3.327 2.479 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.805 4.181 1.839 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.297 2.607 3.613 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.108 4.316 2.332 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.601 2.741 4.105 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.506 3.596 3.465 1.00 0.00 C ATOM 0 H PHE A 4 -1.767 0.369 1.411 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.889 2.913 -0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.860 2.714 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.071 4.170 1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.498 4.736 0.965 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.597 1.949 4.107 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.806 4.976 1.838 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.909 2.185 4.978 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.511 3.700 3.845 1.00 0.00 H new ATOM 62 N GLY A 5 0.933 2.460 0.942 1.00 0.00 N ATOM 63 CA GLY A 5 2.329 2.051 0.632 1.00 0.00 C ATOM 64 C GLY A 5 2.879 1.207 1.787 1.00 0.00 C ATOM 65 O GLY A 5 4.014 0.776 1.766 1.00 0.00 O ATOM 0 H GLY A 5 0.839 3.172 1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.355 1.479 -0.296 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.953 2.932 0.481 1.00 0.00 H new ATOM 69 N ALA A 6 2.082 0.973 2.797 1.00 0.00 N ATOM 70 CA ALA A 6 2.546 0.167 3.949 1.00 0.00 C ATOM 71 C ALA A 6 2.359 -1.314 3.675 1.00 0.00 C ATOM 72 O ALA A 6 3.067 -2.163 4.178 1.00 0.00 O ATOM 73 CB ALA A 6 1.657 0.596 5.105 1.00 0.00 C ATOM 0 H ALA A 6 1.122 1.312 2.867 1.00 0.00 H new ATOM 0 HA ALA A 6 3.605 0.322 4.154 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.936 0.044 6.003 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.782 1.664 5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.616 0.388 4.860 1.00 0.00 H new ATOM 79 N ILE A 7 1.397 -1.603 2.877 1.00 0.00 N ATOM 80 CA ILE A 7 1.080 -2.993 2.515 1.00 0.00 C ATOM 81 C ILE A 7 1.910 -3.407 1.294 1.00 0.00 C ATOM 82 O ILE A 7 2.011 -4.567 0.949 1.00 0.00 O ATOM 83 CB ILE A 7 -0.428 -2.976 2.277 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.717 -3.311 0.848 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.020 -1.624 2.623 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.470 -4.804 0.700 1.00 0.00 C ATOM 0 H ILE A 7 0.791 -0.907 2.442 1.00 0.00 H new ATOM 0 HA ILE A 7 1.329 -3.733 3.276 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.887 -3.722 2.926 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.746 -3.060 0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.073 -2.742 0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.095 -1.641 2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.831 -1.402 3.673 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.561 -0.856 2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.667 -5.105 -0.329 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.567 -5.028 0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.133 -5.351 1.371 1.00 0.00 H new ATOM 98 N LEU A 8 2.533 -2.459 0.661 1.00 0.00 N ATOM 99 CA LEU A 8 3.377 -2.772 -0.520 1.00 0.00 C ATOM 100 C LEU A 8 4.832 -2.982 -0.074 1.00 0.00 C ATOM 101 O LEU A 8 5.653 -3.509 -0.797 1.00 0.00 O ATOM 102 CB LEU A 8 3.126 -1.573 -1.470 1.00 0.00 C ATOM 103 CG LEU A 8 4.418 -0.895 -1.886 1.00 0.00 C ATOM 104 CD1 LEU A 8 5.143 -0.426 -0.625 1.00 0.00 C ATOM 105 CD2 LEU A 8 5.267 -1.893 -2.683 1.00 0.00 C ATOM 0 H LEU A 8 2.494 -1.471 0.913 1.00 0.00 H new ATOM 0 HA LEU A 8 3.139 -3.701 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.596 -1.919 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.480 -0.848 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 8 4.225 -0.030 -2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.076 0.065 -0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.511 0.277 -0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.360 -1.285 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.199 -1.416 -2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.489 -2.760 -2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.717 -2.213 -3.568 1.00 0.00 H new ATOM 117 N SER A 9 5.138 -2.601 1.129 1.00 0.00 N ATOM 118 CA SER A 9 6.524 -2.786 1.650 1.00 0.00 C ATOM 119 C SER A 9 6.663 -4.162 2.308 1.00 0.00 C ATOM 120 O SER A 9 7.250 -5.069 1.752 1.00 0.00 O ATOM 121 CB SER A 9 6.709 -1.675 2.683 1.00 0.00 C ATOM 122 OG SER A 9 7.462 -0.616 2.105 1.00 0.00 O ATOM 0 H SER A 9 4.486 -2.166 1.782 1.00 0.00 H new ATOM 0 HA SER A 9 7.273 -2.736 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.738 -1.307 3.016 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.222 -2.063 3.563 1.00 0.00 H new ATOM 0 HG SER A 9 7.581 0.099 2.765 1.00 0.00 H new ATOM 128 N SER A 10 6.119 -4.327 3.485 1.00 0.00 N ATOM 129 CA SER A 10 6.206 -5.630 4.174 1.00 0.00 C ATOM 130 C SER A 10 5.043 -5.792 5.156 1.00 0.00 C ATOM 131 O SER A 10 5.180 -5.350 6.285 1.00 0.00 O ATOM 132 CB SER A 10 7.545 -5.611 4.910 1.00 0.00 C ATOM 133 OG SER A 10 8.546 -6.179 4.076 1.00 0.00 O ATOM 134 OXT SER A 10 4.035 -6.356 4.763 1.00 0.00 O ATOM 0 H SER A 10 5.615 -3.602 3.996 1.00 0.00 H new ATOM 0 HA SER A 10 6.145 -6.467 3.478 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.813 -4.588 5.175 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.469 -6.172 5.841 1.00 0.00 H new ATOM 0 HG SER A 10 8.359 -5.955 3.141 1.00 0.00 H new TER 140 SER A 10