USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=5 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+ 174:sc= 0.0186 (180deg=0.0143) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 2 ASN :FLIP amide:sc= -5.88! C(o=-8.5!,f=-5.9!) USER MOD Single : A 3 ASN : amide:sc= 0.835 K(o=0.83,f=-0.43) USER MOD Single : A 9 SER OG : rot -114:sc= -0.0152 USER MOD Single : A 10 SER OG : rot 40:sc= 0.216 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.713 -6.376 0.742 1.00 0.00 N ATOM 2 CA SER A 1 -6.000 -6.592 2.034 1.00 0.00 C ATOM 3 C SER A 1 -5.669 -5.247 2.687 1.00 0.00 C ATOM 4 O SER A 1 -5.886 -5.048 3.867 1.00 0.00 O ATOM 5 CB SER A 1 -4.720 -7.337 1.658 1.00 0.00 C ATOM 6 OG SER A 1 -5.057 -8.513 0.934 1.00 0.00 O ATOM 0 H1 SER A 1 -6.842 -7.288 0.260 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.642 -5.947 0.926 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.152 -5.742 0.138 1.00 0.00 H new ATOM 0 HA SER A 1 -6.601 -7.151 2.751 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.077 -6.697 1.055 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.160 -7.597 2.556 1.00 0.00 H new ATOM 0 HG SER A 1 -4.238 -8.993 0.690 1.00 0.00 H new ATOM 14 N ASN A 2 -5.148 -4.323 1.926 1.00 0.00 N ATOM 15 CA ASN A 2 -4.805 -2.999 2.481 1.00 0.00 C ATOM 16 C ASN A 2 -5.169 -1.903 1.472 1.00 0.00 C ATOM 17 O ASN A 2 -6.151 -2.022 0.767 1.00 0.00 O ATOM 18 CB ASN A 2 -3.303 -3.056 2.751 1.00 0.00 C ATOM 19 CG ASN A 2 -3.001 -4.266 3.643 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.850 -5.442 3.097 1.00 0.00 O flip ATOM 21 ND2 ASN A 2 -2.905 -4.140 4.848 1.00 0.00 N flip ATOM 0 H ASN A 2 -4.946 -4.438 0.933 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.352 -2.765 3.394 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.755 -3.134 1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.973 -2.138 3.237 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.023 -3.222 5.276 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.707 -4.953 5.432 1.00 0.00 H new ATOM 28 N ASN A 3 -4.401 -0.838 1.383 1.00 0.00 N ATOM 29 CA ASN A 3 -4.747 0.238 0.402 1.00 0.00 C ATOM 30 C ASN A 3 -3.795 1.420 0.551 1.00 0.00 C ATOM 31 O ASN A 3 -4.180 2.562 0.396 1.00 0.00 O ATOM 32 CB ASN A 3 -6.180 0.673 0.736 1.00 0.00 C ATOM 33 CG ASN A 3 -7.054 0.572 -0.517 1.00 0.00 C ATOM 34 OD1 ASN A 3 -7.644 1.545 -0.940 1.00 0.00 O ATOM 35 ND2 ASN A 3 -7.161 -0.574 -1.133 1.00 0.00 N ATOM 0 H ASN A 3 -3.563 -0.671 1.939 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.664 -0.121 -0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.587 0.043 1.527 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.182 1.696 1.111 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.740 -0.651 -1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.666 -1.392 -0.778 1.00 0.00 H new ATOM 42 N PHE A 4 -2.558 1.157 0.853 1.00 0.00 N ATOM 43 CA PHE A 4 -1.579 2.246 1.021 1.00 0.00 C ATOM 44 C PHE A 4 -0.232 1.743 0.533 1.00 0.00 C ATOM 45 O PHE A 4 -0.153 0.811 -0.243 1.00 0.00 O ATOM 46 CB PHE A 4 -1.522 2.510 2.530 1.00 0.00 C ATOM 47 CG PHE A 4 -2.829 2.127 3.189 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.926 2.991 3.123 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.940 0.904 3.863 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.137 2.634 3.728 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.151 0.546 4.468 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.249 1.412 4.401 1.00 0.00 C ATOM 0 H PHE A 4 -2.184 0.218 0.991 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.841 3.149 0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.705 1.941 2.973 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.312 3.564 2.712 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.839 3.935 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.092 0.237 3.916 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.984 3.301 3.675 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.238 -0.398 4.986 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.183 1.137 4.869 1.00 0.00 H new ATOM 62 N GLY A 5 0.826 2.322 1.000 1.00 0.00 N ATOM 63 CA GLY A 5 2.162 1.843 0.586 1.00 0.00 C ATOM 64 C GLY A 5 2.856 1.244 1.807 1.00 0.00 C ATOM 65 O GLY A 5 4.067 1.151 1.859 1.00 0.00 O ATOM 0 H GLY A 5 0.825 3.107 1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.070 1.096 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.751 2.665 0.180 1.00 0.00 H new ATOM 69 N ALA A 6 2.095 0.843 2.797 1.00 0.00 N ATOM 70 CA ALA A 6 2.710 0.263 4.008 1.00 0.00 C ATOM 71 C ALA A 6 2.901 -1.229 3.832 1.00 0.00 C ATOM 72 O ALA A 6 3.879 -1.817 4.250 1.00 0.00 O ATOM 73 CB ALA A 6 1.730 0.559 5.143 1.00 0.00 C ATOM 0 H ALA A 6 1.076 0.897 2.809 1.00 0.00 H new ATOM 0 HA ALA A 6 3.694 0.684 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.122 0.156 6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.600 1.637 5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.768 0.095 4.923 1.00 0.00 H new ATOM 79 N ILE A 7 1.949 -1.825 3.217 1.00 0.00 N ATOM 80 CA ILE A 7 1.967 -3.268 2.969 1.00 0.00 C ATOM 81 C ILE A 7 2.503 -3.549 1.559 1.00 0.00 C ATOM 82 O ILE A 7 2.935 -4.640 1.242 1.00 0.00 O ATOM 83 CB ILE A 7 0.519 -3.683 3.197 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.062 -4.214 1.923 1.00 0.00 C ATOM 85 CG2 ILE A 7 -0.307 -2.514 3.705 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.588 -5.569 1.681 1.00 0.00 C ATOM 0 H ILE A 7 1.121 -1.349 2.859 1.00 0.00 H new ATOM 0 HA ILE A 7 2.630 -3.841 3.617 1.00 0.00 H new ATOM 0 HB ILE A 7 0.498 -4.466 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.145 -4.312 2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.137 -3.535 1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.337 -2.836 3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.108 -2.158 4.648 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.285 -1.708 2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.197 -6.001 0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.667 -5.444 1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.366 -6.233 2.516 1.00 0.00 H new ATOM 98 N LEU A 8 2.494 -2.554 0.728 1.00 0.00 N ATOM 99 CA LEU A 8 3.008 -2.717 -0.665 1.00 0.00 C ATOM 100 C LEU A 8 4.522 -2.479 -0.721 1.00 0.00 C ATOM 101 O LEU A 8 5.084 -2.279 -1.780 1.00 0.00 O ATOM 102 CB LEU A 8 2.276 -1.654 -1.481 1.00 0.00 C ATOM 103 CG LEU A 8 1.123 -2.308 -2.239 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.160 -2.946 -1.237 1.00 0.00 C ATOM 105 CD2 LEU A 8 0.388 -1.249 -3.057 1.00 0.00 C ATOM 0 H LEU A 8 2.149 -1.620 0.951 1.00 0.00 H new ATOM 0 HA LEU A 8 2.836 -3.724 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.897 -0.871 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.963 -1.178 -2.181 1.00 0.00 H new ATOM 0 HG LEU A 8 1.511 -3.075 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.665 -3.414 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.689 -3.700 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.231 -2.179 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.435 -1.714 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.004 -0.481 -2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.078 -0.794 -3.767 1.00 0.00 H new ATOM 117 N SER A 9 5.187 -2.495 0.405 1.00 0.00 N ATOM 118 CA SER A 9 6.659 -2.266 0.404 1.00 0.00 C ATOM 119 C SER A 9 7.322 -3.045 1.545 1.00 0.00 C ATOM 120 O SER A 9 8.397 -2.703 1.999 1.00 0.00 O ATOM 121 CB SER A 9 6.811 -0.758 0.612 1.00 0.00 C ATOM 122 OG SER A 9 6.916 -0.476 2.002 1.00 0.00 O ATOM 0 H SER A 9 4.773 -2.657 1.323 1.00 0.00 H new ATOM 0 HA SER A 9 7.135 -2.604 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.696 -0.396 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.954 -0.234 0.188 1.00 0.00 H new ATOM 0 HG SER A 9 6.132 0.036 2.292 1.00 0.00 H new ATOM 128 N SER A 10 6.695 -4.096 2.003 1.00 0.00 N ATOM 129 CA SER A 10 7.280 -4.901 3.095 1.00 0.00 C ATOM 130 C SER A 10 6.739 -6.332 3.047 1.00 0.00 C ATOM 131 O SER A 10 5.529 -6.487 3.047 1.00 0.00 O ATOM 132 CB SER A 10 6.863 -4.200 4.387 1.00 0.00 C ATOM 133 OG SER A 10 7.953 -3.431 4.878 1.00 0.00 O ATOM 134 OXT SER A 10 7.545 -7.248 3.013 1.00 0.00 O ATOM 0 H SER A 10 5.794 -4.428 1.659 1.00 0.00 H new ATOM 0 HA SER A 10 8.365 -4.974 3.015 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.003 -3.556 4.204 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.558 -4.936 5.131 1.00 0.00 H new ATOM 0 HG SER A 10 8.413 -3.000 4.128 1.00 0.00 H new TER 140 SER A 10