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+ 136:sc= 0.361 (180deg=0.0633) USER MOD Single : A 1 SER OG : rot 180:sc= 0.172 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= -1.13 X(o=-1.1,f=-0.8) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 30:sc= 0.67 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.226 6.919 6.744 1.00 0.00 N ATOM 2 CA SER A 1 -3.011 5.463 6.499 1.00 0.00 C ATOM 3 C SER A 1 -4.200 4.875 5.734 1.00 0.00 C ATOM 4 O SER A 1 -5.254 4.641 6.294 1.00 0.00 O ATOM 5 CB SER A 1 -2.906 4.836 7.890 1.00 0.00 C ATOM 6 OG SER A 1 -2.147 5.689 8.736 1.00 0.00 O ATOM 0 H1 SER A 1 -2.963 7.149 7.724 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.637 7.472 6.089 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.228 7.153 6.590 1.00 0.00 H new ATOM 0 HA SER A 1 -2.121 5.273 5.899 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.901 4.683 8.308 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.433 3.856 7.825 1.00 0.00 H new ATOM 0 HG SER A 1 -2.080 5.289 9.628 1.00 0.00 H new ATOM 14 N ASN A 2 -4.042 4.643 4.457 1.00 0.00 N ATOM 15 CA ASN A 2 -5.149 4.086 3.658 1.00 0.00 C ATOM 16 C ASN A 2 -4.968 2.575 3.464 1.00 0.00 C ATOM 17 O ASN A 2 -5.565 1.780 4.162 1.00 0.00 O ATOM 18 CB ASN A 2 -5.087 4.819 2.315 1.00 0.00 C ATOM 19 CG ASN A 2 -5.500 6.279 2.511 1.00 0.00 C ATOM 20 OD1 ASN A 2 -6.658 6.570 2.734 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.595 7.217 2.436 1.00 0.00 N ATOM 0 H ASN A 2 -3.182 4.820 3.938 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.113 4.222 4.148 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.078 4.767 1.907 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.748 4.337 1.595 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.861 8.193 2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.622 6.973 2.249 1.00 0.00 H new ATOM 28 N ASN A 3 -4.148 2.175 2.520 1.00 0.00 N ATOM 29 CA ASN A 3 -3.918 0.719 2.268 1.00 0.00 C ATOM 30 C ASN A 3 -3.094 0.538 0.990 1.00 0.00 C ATOM 31 O ASN A 3 -3.308 -0.386 0.231 1.00 0.00 O ATOM 32 CB ASN A 3 -5.308 0.092 2.092 1.00 0.00 C ATOM 33 CG ASN A 3 -5.553 -0.947 3.191 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.168 -1.967 2.949 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.099 -0.730 4.396 1.00 0.00 N ATOM 0 H ASN A 3 -3.625 2.802 1.909 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.372 0.250 3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.074 0.866 2.134 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.383 -0.378 1.111 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.261 -1.416 5.133 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.583 0.126 4.600 1.00 0.00 H new ATOM 42 N PHE A 4 -2.168 1.424 0.738 1.00 0.00 N ATOM 43 CA PHE A 4 -1.339 1.308 -0.504 1.00 0.00 C ATOM 44 C PHE A 4 0.083 1.837 -0.270 1.00 0.00 C ATOM 45 O PHE A 4 0.902 1.850 -1.168 1.00 0.00 O ATOM 46 CB PHE A 4 -2.063 2.156 -1.548 1.00 0.00 C ATOM 47 CG PHE A 4 -3.521 1.769 -1.589 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.927 0.637 -2.305 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.465 2.541 -0.904 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.279 0.281 -2.339 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.818 2.185 -0.937 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.226 1.056 -1.655 1.00 0.00 C ATOM 0 H PHE A 4 -1.948 2.222 1.334 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.232 0.271 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.963 3.214 -1.305 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.610 2.010 -2.528 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.197 0.039 -2.831 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.150 3.412 -0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.594 -0.591 -2.892 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.547 2.782 -0.408 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.270 0.781 -1.682 1.00 0.00 H new ATOM 62 N GLY A 5 0.391 2.249 0.931 1.00 0.00 N ATOM 63 CA GLY A 5 1.762 2.747 1.236 1.00 0.00 C ATOM 64 C GLY A 5 2.343 1.879 2.353 1.00 0.00 C ATOM 65 O GLY A 5 3.378 2.175 2.920 1.00 0.00 O ATOM 0 H GLY A 5 -0.255 2.261 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.392 2.697 0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.728 3.792 1.544 1.00 0.00 H new ATOM 69 N ALA A 6 1.654 0.820 2.686 1.00 0.00 N ATOM 70 CA ALA A 6 2.087 -0.073 3.762 1.00 0.00 C ATOM 71 C ALA A 6 1.947 -1.531 3.348 1.00 0.00 C ATOM 72 O ALA A 6 2.555 -2.424 3.904 1.00 0.00 O ATOM 73 CB ALA A 6 1.094 0.231 4.851 1.00 0.00 C ATOM 0 H ALA A 6 0.784 0.542 2.233 1.00 0.00 H new ATOM 0 HA ALA A 6 3.130 0.072 4.044 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.313 -0.382 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.162 1.285 5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.087 0.011 4.497 1.00 0.00 H new ATOM 79 N ILE A 7 1.134 -1.754 2.379 1.00 0.00 N ATOM 80 CA ILE A 7 0.886 -3.115 1.876 1.00 0.00 C ATOM 81 C ILE A 7 1.990 -3.511 0.872 1.00 0.00 C ATOM 82 O ILE A 7 2.019 -4.611 0.361 1.00 0.00 O ATOM 83 CB ILE A 7 -0.526 -3.049 1.287 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.472 -3.318 -0.178 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.185 -1.709 1.543 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.297 -4.820 -0.325 1.00 0.00 C ATOM 0 H ILE A 7 0.611 -1.024 1.895 1.00 0.00 H new ATOM 0 HA ILE A 7 0.928 -3.895 2.636 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.129 -3.810 1.782 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.385 -2.982 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.356 -2.782 -0.642 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.185 -1.706 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.256 -1.538 2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.589 -0.918 1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.251 -5.079 -1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.627 -5.128 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.141 -5.332 0.137 1.00 0.00 H new ATOM 98 N LEU A 8 2.932 -2.634 0.622 1.00 0.00 N ATOM 99 CA LEU A 8 4.043 -2.981 -0.318 1.00 0.00 C ATOM 100 C LEU A 8 5.126 -3.788 0.413 1.00 0.00 C ATOM 101 O LEU A 8 6.150 -4.116 -0.154 1.00 0.00 O ATOM 102 CB LEU A 8 4.627 -1.639 -0.790 1.00 0.00 C ATOM 103 CG LEU A 8 3.548 -0.744 -1.426 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.417 -1.587 -2.020 1.00 0.00 C ATOM 105 CD2 LEU A 8 2.978 0.202 -0.365 1.00 0.00 C ATOM 0 H LEU A 8 2.980 -1.698 1.026 1.00 0.00 H new ATOM 0 HA LEU A 8 3.685 -3.586 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.079 -1.120 0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.422 -1.822 -1.513 1.00 0.00 H new ATOM 0 HG LEU A 8 4.007 -0.168 -2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.668 -0.931 -2.463 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.820 -2.248 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.956 -2.184 -1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.214 0.836 -0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.536 -0.381 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.778 0.826 0.034 1.00 0.00 H new ATOM 117 N SER A 9 4.909 -4.110 1.662 1.00 0.00 N ATOM 118 CA SER A 9 5.925 -4.895 2.422 1.00 0.00 C ATOM 119 C SER A 9 5.239 -5.738 3.499 1.00 0.00 C ATOM 120 O SER A 9 5.745 -5.895 4.594 1.00 0.00 O ATOM 121 CB SER A 9 6.838 -3.849 3.061 1.00 0.00 C ATOM 122 OG SER A 9 8.181 -4.319 3.037 1.00 0.00 O ATOM 0 H SER A 9 4.071 -3.863 2.188 1.00 0.00 H new ATOM 0 HA SER A 9 6.480 -5.583 1.783 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.761 -2.905 2.522 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.526 -3.656 4.088 1.00 0.00 H new ATOM 0 HG SER A 9 8.769 -3.650 3.445 1.00 0.00 H new ATOM 128 N SER A 10 4.092 -6.285 3.195 1.00 0.00 N ATOM 129 CA SER A 10 3.372 -7.117 4.181 1.00 0.00 C ATOM 130 C SER A 10 2.453 -8.111 3.467 1.00 0.00 C ATOM 131 O SER A 10 1.511 -8.571 4.091 1.00 0.00 O ATOM 132 CB SER A 10 2.562 -6.133 5.024 1.00 0.00 C ATOM 133 OG SER A 10 3.358 -5.675 6.109 1.00 0.00 O ATOM 134 OXT SER A 10 2.709 -8.397 2.309 1.00 0.00 O ATOM 0 H SER A 10 3.625 -6.185 2.294 1.00 0.00 H new ATOM 0 HA SER A 10 4.052 -7.706 4.796 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.242 -5.290 4.412 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.659 -6.615 5.399 1.00 0.00 H new ATOM 0 HG SER A 10 4.303 -5.685 5.849 1.00 0.00 H new TER 140 SER A 10