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+ -119:sc= 0 (180deg=-0.455) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.0312 F(o=-1.6,f=-0.031) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0206 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.683 -5.849 4.144 1.00 0.00 N ATOM 2 CA SER A 1 -3.409 -5.438 5.381 1.00 0.00 C ATOM 3 C SER A 1 -4.262 -4.197 5.107 1.00 0.00 C ATOM 4 O SER A 1 -5.473 -4.230 5.209 1.00 0.00 O ATOM 5 CB SER A 1 -2.313 -5.124 6.398 1.00 0.00 C ATOM 6 OG SER A 1 -1.822 -6.338 6.949 1.00 0.00 O ATOM 0 H1 SER A 1 -2.977 -6.809 3.872 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.907 -5.187 3.374 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.659 -5.838 4.323 1.00 0.00 H new ATOM 0 HA SER A 1 -4.086 -6.214 5.739 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.503 -4.575 5.919 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.707 -4.485 7.189 1.00 0.00 H new ATOM 0 HG SER A 1 -1.117 -6.140 7.601 1.00 0.00 H new ATOM 14 N ASN A 2 -3.639 -3.098 4.768 1.00 0.00 N ATOM 15 CA ASN A 2 -4.399 -1.864 4.498 1.00 0.00 C ATOM 16 C ASN A 2 -4.574 -1.659 2.982 1.00 0.00 C ATOM 17 O ASN A 2 -5.183 -2.473 2.314 1.00 0.00 O ATOM 18 CB ASN A 2 -3.569 -0.742 5.131 1.00 0.00 C ATOM 19 CG ASN A 2 -3.552 -0.914 6.651 1.00 0.00 C ATOM 20 OD1 ASN A 2 -2.533 -1.243 7.226 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.645 -0.704 7.332 1.00 0.00 N ATOM 0 H ASN A 2 -2.627 -3.012 4.669 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.407 -1.894 4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.552 -0.764 4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.990 0.229 4.869 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.644 -0.816 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.501 -0.428 6.851 1.00 0.00 H new ATOM 28 N ASN A 3 -4.049 -0.589 2.429 1.00 0.00 N ATOM 29 CA ASN A 3 -4.186 -0.342 0.975 1.00 0.00 C ATOM 30 C ASN A 3 -3.453 0.951 0.606 1.00 0.00 C ATOM 31 O ASN A 3 -4.036 1.879 0.079 1.00 0.00 O ATOM 32 CB ASN A 3 -5.688 -0.195 0.713 1.00 0.00 C ATOM 33 CG ASN A 3 -5.991 -0.622 -0.721 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.027 -0.636 -1.599 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -7.115 -0.948 -1.047 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.528 0.125 2.937 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.759 -1.149 0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.254 -0.808 1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.998 0.838 0.871 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.869 -0.937 -0.360 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.305 -1.233 -2.008 1.00 0.00 H new ATOM 42 N PHE A 4 -2.181 1.021 0.889 1.00 0.00 N ATOM 43 CA PHE A 4 -1.402 2.251 0.570 1.00 0.00 C ATOM 44 C PHE A 4 0.050 1.861 0.257 1.00 0.00 C ATOM 45 O PHE A 4 0.303 1.058 -0.620 1.00 0.00 O ATOM 46 CB PHE A 4 -1.480 3.113 1.839 1.00 0.00 C ATOM 47 CG PHE A 4 -2.917 3.254 2.286 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.771 4.137 1.620 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.391 2.500 3.366 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.102 4.269 2.032 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.722 2.632 3.779 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.577 3.517 3.113 1.00 0.00 C ATOM 0 H PHE A 4 -1.645 0.274 1.330 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.788 2.788 -0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.887 2.659 2.633 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.053 4.097 1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.404 4.718 0.787 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.731 1.817 3.880 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.762 4.951 1.516 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.089 2.051 4.612 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.603 3.620 3.433 1.00 0.00 H new ATOM 62 N GLY A 5 1.003 2.407 0.968 1.00 0.00 N ATOM 63 CA GLY A 5 2.423 2.047 0.707 1.00 0.00 C ATOM 64 C GLY A 5 2.959 1.200 1.867 1.00 0.00 C ATOM 65 O GLY A 5 4.083 0.737 1.840 1.00 0.00 O ATOM 0 H GLY A 5 0.857 3.085 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.502 1.493 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.023 2.950 0.595 1.00 0.00 H new ATOM 69 N ALA A 6 2.167 0.995 2.890 1.00 0.00 N ATOM 70 CA ALA A 6 2.629 0.186 4.039 1.00 0.00 C ATOM 71 C ALA A 6 2.418 -1.292 3.765 1.00 0.00 C ATOM 72 O ALA A 6 3.150 -2.148 4.220 1.00 0.00 O ATOM 73 CB ALA A 6 1.769 0.637 5.211 1.00 0.00 C ATOM 0 H ALA A 6 1.217 1.359 2.971 1.00 0.00 H new ATOM 0 HA ALA A 6 3.693 0.323 4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.052 0.081 6.105 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.919 1.703 5.384 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.719 0.451 4.985 1.00 0.00 H new ATOM 79 N ILE A 7 1.415 -1.572 3.016 1.00 0.00 N ATOM 80 CA ILE A 7 1.080 -2.955 2.654 1.00 0.00 C ATOM 81 C ILE A 7 1.793 -3.324 1.351 1.00 0.00 C ATOM 82 O ILE A 7 1.951 -4.478 1.007 1.00 0.00 O ATOM 83 CB ILE A 7 -0.444 -2.951 2.556 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.863 -3.245 1.148 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.017 -1.620 3.001 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.577 -4.721 0.911 1.00 0.00 C ATOM 0 H ILE A 7 0.787 -0.871 2.623 1.00 0.00 H new ATOM 0 HA ILE A 7 1.406 -3.709 3.371 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.832 -3.725 3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.921 -3.027 1.005 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.311 -2.625 0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.104 -1.647 2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.734 -1.430 4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.625 -0.825 2.366 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.866 -4.989 -0.105 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.487 -4.912 1.048 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.148 -5.321 1.620 1.00 0.00 H new ATOM 98 N LEU A 8 2.251 -2.337 0.649 1.00 0.00 N ATOM 99 CA LEU A 8 2.978 -2.584 -0.625 1.00 0.00 C ATOM 100 C LEU A 8 4.490 -2.632 -0.356 1.00 0.00 C ATOM 101 O LEU A 8 5.272 -3.058 -1.181 1.00 0.00 O ATOM 102 CB LEU A 8 2.491 -1.436 -1.544 1.00 0.00 C ATOM 103 CG LEU A 8 3.646 -0.629 -2.113 1.00 0.00 C ATOM 104 CD1 LEU A 8 4.466 -0.075 -0.950 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.491 -1.541 -3.011 1.00 0.00 C ATOM 0 H LEU A 8 2.154 -1.354 0.903 1.00 0.00 H new ATOM 0 HA LEU A 8 2.780 -3.543 -1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.903 -1.852 -2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.832 -0.776 -0.980 1.00 0.00 H new ATOM 0 HG LEU A 8 3.287 0.206 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.301 0.508 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.835 0.563 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.848 -0.900 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.324 -0.973 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.877 -2.374 -2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.874 -1.925 -3.823 1.00 0.00 H new ATOM 117 N SER A 9 4.895 -2.227 0.811 1.00 0.00 N ATOM 118 CA SER A 9 6.347 -2.258 1.158 1.00 0.00 C ATOM 119 C SER A 9 6.726 -3.626 1.729 1.00 0.00 C ATOM 120 O SER A 9 7.851 -4.071 1.601 1.00 0.00 O ATOM 121 CB SER A 9 6.524 -1.168 2.214 1.00 0.00 C ATOM 122 OG SER A 9 7.902 -1.049 2.540 1.00 0.00 O ATOM 0 H SER A 9 4.283 -1.873 1.546 1.00 0.00 H new ATOM 0 HA SER A 9 6.983 -2.091 0.289 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.144 -0.218 1.839 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.947 -1.413 3.106 1.00 0.00 H new ATOM 0 HG SER A 9 8.019 -0.349 3.216 1.00 0.00 H new ATOM 128 N SER A 10 5.800 -4.294 2.363 1.00 0.00 N ATOM 129 CA SER A 10 6.100 -5.619 2.945 1.00 0.00 C ATOM 130 C SER A 10 5.931 -6.718 1.891 1.00 0.00 C ATOM 131 O SER A 10 5.800 -7.867 2.277 1.00 0.00 O ATOM 132 CB SER A 10 5.089 -5.799 4.076 1.00 0.00 C ATOM 133 OG SER A 10 3.774 -5.642 3.559 1.00 0.00 O ATOM 134 OXT SER A 10 5.935 -6.389 0.716 1.00 0.00 O ATOM 0 H SER A 10 4.843 -3.970 2.500 1.00 0.00 H new ATOM 0 HA SER A 10 7.127 -5.684 3.305 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.200 -6.786 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.272 -5.068 4.863 1.00 0.00 H new ATOM 0 HG SER A 10 3.122 -5.758 4.282 1.00 0.00 H new TER 140 SER A 10