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= -0.617 K(o=-0.62,f=-1.2) USER MOD Single : A 3 ASN : amide:sc= 0.858 K(o=0.86,f=-0.7) USER MOD Single : A 9 SER OG : rot 66:sc= 1.14 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.692 -3.709 8.645 1.00 0.00 N ATOM 2 CA SER A 1 -6.485 -3.385 7.424 1.00 0.00 C ATOM 3 C SER A 1 -6.032 -2.045 6.837 1.00 0.00 C ATOM 4 O SER A 1 -6.355 -0.991 7.350 1.00 0.00 O ATOM 5 CB SER A 1 -7.935 -3.300 7.901 1.00 0.00 C ATOM 6 OG SER A 1 -8.767 -2.922 6.811 1.00 0.00 O ATOM 0 H1 SER A 1 -6.009 -4.620 9.033 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.684 -3.770 8.398 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.830 -2.963 9.356 1.00 0.00 H new ATOM 0 HA SER A 1 -6.358 -4.133 6.641 1.00 0.00 H new ATOM 0 HB2 SER A 1 -8.255 -4.262 8.301 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.022 -2.574 8.709 1.00 0.00 H new ATOM 0 HG SER A 1 -9.698 -2.868 7.113 1.00 0.00 H new ATOM 14 N ASN A 2 -5.293 -2.079 5.759 1.00 0.00 N ATOM 15 CA ASN A 2 -4.824 -0.831 5.132 1.00 0.00 C ATOM 16 C ASN A 2 -4.907 -0.944 3.606 1.00 0.00 C ATOM 17 O ASN A 2 -5.503 -1.861 3.078 1.00 0.00 O ATOM 18 CB ASN A 2 -3.376 -0.661 5.594 1.00 0.00 C ATOM 19 CG ASN A 2 -3.344 -0.483 7.113 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.314 -1.450 7.847 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.352 0.721 7.616 1.00 0.00 N ATOM 0 H ASN A 2 -4.996 -2.934 5.289 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.433 0.027 5.416 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.787 -1.532 5.306 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.926 0.204 5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.333 0.851 8.627 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.377 1.532 6.998 1.00 0.00 H new ATOM 28 N ASN A 3 -4.313 -0.020 2.895 1.00 0.00 N ATOM 29 CA ASN A 3 -4.350 -0.068 1.405 1.00 0.00 C ATOM 30 C ASN A 3 -3.603 1.137 0.819 1.00 0.00 C ATOM 31 O ASN A 3 -4.165 1.941 0.101 1.00 0.00 O ATOM 32 CB ASN A 3 -5.836 -0.022 1.025 1.00 0.00 C ATOM 33 CG ASN A 3 -6.188 -1.244 0.171 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.621 -1.107 -0.956 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.019 -2.441 0.663 1.00 0.00 N ATOM 0 H ASN A 3 -3.801 0.770 3.287 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.867 -0.964 1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.451 -0.006 1.925 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.052 0.893 0.474 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.250 -3.261 0.102 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.656 -2.557 1.609 1.00 0.00 H new ATOM 42 N PHE A 4 -2.340 1.264 1.123 1.00 0.00 N ATOM 43 CA PHE A 4 -1.544 2.405 0.599 1.00 0.00 C ATOM 44 C PHE A 4 -0.133 1.901 0.268 1.00 0.00 C ATOM 45 O PHE A 4 0.028 0.974 -0.502 1.00 0.00 O ATOM 46 CB PHE A 4 -1.512 3.432 1.745 1.00 0.00 C ATOM 47 CG PHE A 4 -2.840 3.458 2.467 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.967 3.993 1.838 1.00 0.00 C ATOM 49 CD2 PHE A 4 -2.938 2.948 3.769 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.197 4.019 2.507 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.167 2.975 4.439 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.296 3.512 3.808 1.00 0.00 C ATOM 0 H PHE A 4 -1.822 0.618 1.719 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.960 2.846 -0.307 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.715 3.180 2.445 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.287 4.422 1.348 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.890 4.387 0.835 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.066 2.535 4.255 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.069 4.430 2.019 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.244 2.582 5.442 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.244 3.535 4.325 1.00 0.00 H new ATOM 62 N GLY A 5 0.889 2.481 0.843 1.00 0.00 N ATOM 63 CA GLY A 5 2.267 2.001 0.554 1.00 0.00 C ATOM 64 C GLY A 5 2.756 1.113 1.707 1.00 0.00 C ATOM 65 O GLY A 5 3.847 0.582 1.671 1.00 0.00 O ATOM 0 H GLY A 5 0.827 3.262 1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.279 1.440 -0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.939 2.850 0.425 1.00 0.00 H new ATOM 69 N ALA A 6 1.953 0.952 2.727 1.00 0.00 N ATOM 70 CA ALA A 6 2.355 0.109 3.879 1.00 0.00 C ATOM 71 C ALA A 6 2.163 -1.361 3.550 1.00 0.00 C ATOM 72 O ALA A 6 2.800 -2.239 4.097 1.00 0.00 O ATOM 73 CB ALA A 6 1.404 0.511 4.995 1.00 0.00 C ATOM 0 H ALA A 6 1.028 1.375 2.806 1.00 0.00 H new ATOM 0 HA ALA A 6 3.403 0.247 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.630 -0.066 5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.522 1.573 5.208 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.377 0.314 4.686 1.00 0.00 H new ATOM 79 N ILE A 7 1.280 -1.606 2.654 1.00 0.00 N ATOM 80 CA ILE A 7 0.973 -2.981 2.221 1.00 0.00 C ATOM 81 C ILE A 7 1.976 -3.415 1.137 1.00 0.00 C ATOM 82 O ILE A 7 2.027 -4.559 0.734 1.00 0.00 O ATOM 83 CB ILE A 7 -0.483 -2.909 1.756 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.562 -3.182 0.289 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.099 -1.560 2.069 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.355 -4.678 0.129 1.00 0.00 C ATOM 0 H ILE A 7 0.734 -0.885 2.182 1.00 0.00 H new ATOM 0 HA ILE A 7 1.073 -3.740 2.997 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.048 -3.667 2.297 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.528 -2.877 -0.113 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.200 -2.623 -0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.133 -1.544 1.725 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.072 -1.388 3.145 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.536 -0.776 1.562 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.402 -4.941 -0.928 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.620 -4.955 0.529 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.135 -5.213 0.671 1.00 0.00 H new ATOM 98 N LEU A 8 2.804 -2.510 0.695 1.00 0.00 N ATOM 99 CA LEU A 8 3.821 -2.862 -0.338 1.00 0.00 C ATOM 100 C LEU A 8 5.081 -3.444 0.317 1.00 0.00 C ATOM 101 O LEU A 8 6.107 -3.591 -0.319 1.00 0.00 O ATOM 102 CB LEU A 8 4.146 -1.542 -1.033 1.00 0.00 C ATOM 103 CG LEU A 8 3.370 -1.459 -2.349 1.00 0.00 C ATOM 104 CD1 LEU A 8 1.872 -1.609 -2.071 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.634 -0.105 -3.004 1.00 0.00 C ATOM 0 H LEU A 8 2.821 -1.538 1.005 1.00 0.00 H new ATOM 0 HA LEU A 8 3.453 -3.617 -1.033 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.882 -0.704 -0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.217 -1.472 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 8 3.695 -2.258 -3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.320 -1.550 -3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.684 -2.574 -1.600 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.544 -0.810 -1.406 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.083 -0.041 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.307 0.692 -2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.701 0.002 -3.202 1.00 0.00 H new ATOM 117 N SER A 9 5.015 -3.776 1.582 1.00 0.00 N ATOM 118 CA SER A 9 6.207 -4.343 2.271 1.00 0.00 C ATOM 119 C SER A 9 5.770 -5.330 3.358 1.00 0.00 C ATOM 120 O SER A 9 6.303 -5.343 4.450 1.00 0.00 O ATOM 121 CB SER A 9 6.902 -3.130 2.888 1.00 0.00 C ATOM 122 OG SER A 9 6.372 -2.880 4.185 1.00 0.00 O ATOM 0 H SER A 9 4.184 -3.677 2.165 1.00 0.00 H new ATOM 0 HA SER A 9 6.862 -4.893 1.596 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.976 -3.308 2.952 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.761 -2.256 2.252 1.00 0.00 H new ATOM 0 HG SER A 9 6.608 -3.620 4.783 1.00 0.00 H new ATOM 128 N SER A 10 4.805 -6.161 3.062 1.00 0.00 N ATOM 129 CA SER A 10 4.336 -7.145 4.058 1.00 0.00 C ATOM 130 C SER A 10 3.717 -8.360 3.359 1.00 0.00 C ATOM 131 O SER A 10 4.401 -9.362 3.239 1.00 0.00 O ATOM 132 CB SER A 10 3.292 -6.407 4.895 1.00 0.00 C ATOM 133 OG SER A 10 3.499 -6.699 6.271 1.00 0.00 O ATOM 134 OXT SER A 10 2.569 -8.265 2.957 1.00 0.00 O ATOM 0 H SER A 10 4.323 -6.193 2.163 1.00 0.00 H new ATOM 0 HA SER A 10 5.151 -7.523 4.675 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.366 -5.333 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.289 -6.709 4.594 1.00 0.00 H new ATOM 0 HG SER A 10 2.832 -6.225 6.810 1.00 0.00 H new TER 140 SER A 10