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+ -136:sc= 0.0739 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.313 K(o=-0.31,f=-3.3!) USER MOD Single : A 3 ASN :FLIP amide:sc= -1.88! C(o=-2.9!,f=-1.9!) USER MOD Single : A 9 SER OG : rot 36:sc= 0.286 USER MOD Single : A 10 SER OG : rot -23:sc= 0.455! USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.736 -4.946 6.105 1.00 0.00 N ATOM 2 CA SER A 1 -6.309 -4.515 6.161 1.00 0.00 C ATOM 3 C SER A 1 -6.169 -3.079 5.648 1.00 0.00 C ATOM 4 O SER A 1 -7.113 -2.314 5.653 1.00 0.00 O ATOM 5 CB SER A 1 -5.567 -5.487 5.245 1.00 0.00 C ATOM 6 OG SER A 1 -5.842 -5.157 3.890 1.00 0.00 O ATOM 0 H1 SER A 1 -7.984 -5.441 6.985 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.347 -4.112 5.993 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.874 -5.587 5.297 1.00 0.00 H new ATOM 0 HA SER A 1 -5.913 -4.528 7.176 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.495 -5.436 5.433 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.879 -6.511 5.453 1.00 0.00 H new ATOM 0 HG SER A 1 -5.366 -5.777 3.299 1.00 0.00 H new ATOM 14 N ASN A 2 -4.995 -2.706 5.211 1.00 0.00 N ATOM 15 CA ASN A 2 -4.784 -1.336 4.707 1.00 0.00 C ATOM 16 C ASN A 2 -4.849 -1.316 3.174 1.00 0.00 C ATOM 17 O ASN A 2 -5.492 -2.149 2.566 1.00 0.00 O ATOM 18 CB ASN A 2 -3.392 -0.936 5.205 1.00 0.00 C ATOM 19 CG ASN A 2 -3.351 -1.007 6.735 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.360 -1.234 7.373 1.00 0.00 O ATOM 21 ND2 ASN A 2 -2.217 -0.821 7.354 1.00 0.00 N ATOM 0 H ASN A 2 -4.170 -3.306 5.185 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.549 -0.644 5.058 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.639 -1.599 4.780 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.152 0.074 4.872 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.178 -0.866 8.372 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.369 -0.630 6.819 1.00 0.00 H new ATOM 28 N ASN A 3 -4.187 -0.374 2.548 1.00 0.00 N ATOM 29 CA ASN A 3 -4.200 -0.287 1.059 1.00 0.00 C ATOM 30 C ASN A 3 -3.467 0.981 0.615 1.00 0.00 C ATOM 31 O ASN A 3 -4.033 1.851 -0.018 1.00 0.00 O ATOM 32 CB ASN A 3 -5.679 -0.223 0.656 1.00 0.00 C ATOM 33 CG ASN A 3 -6.098 -1.554 0.028 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.245 -2.205 -0.714 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -7.210 -2.005 0.214 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.633 0.345 3.013 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.701 -1.137 0.593 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.296 -0.011 1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.839 0.591 -0.051 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.876 -1.496 0.794 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.478 -2.893 -0.210 1.00 0.00 H new ATOM 42 N PHE A 4 -2.210 1.087 0.947 1.00 0.00 N ATOM 43 CA PHE A 4 -1.422 2.290 0.559 1.00 0.00 C ATOM 44 C PHE A 4 0.019 1.857 0.255 1.00 0.00 C ATOM 45 O PHE A 4 0.248 1.006 -0.582 1.00 0.00 O ATOM 46 CB PHE A 4 -1.472 3.216 1.787 1.00 0.00 C ATOM 47 CG PHE A 4 -2.870 3.269 2.355 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.879 3.954 1.670 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.155 2.633 3.570 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.175 4.004 2.198 1.00 0.00 C ATOM 51 CE2 PHE A 4 -4.451 2.683 4.099 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.461 3.369 3.412 1.00 0.00 C ATOM 0 H PHE A 4 -1.691 0.385 1.475 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.810 2.792 -0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.778 2.858 2.548 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.149 4.219 1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.658 4.445 0.733 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.376 2.104 4.099 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.954 4.533 1.668 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.672 2.193 5.036 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.461 3.408 3.819 1.00 0.00 H new ATOM 62 N GLY A 5 0.993 2.416 0.927 1.00 0.00 N ATOM 63 CA GLY A 5 2.399 2.007 0.670 1.00 0.00 C ATOM 64 C GLY A 5 2.911 1.164 1.843 1.00 0.00 C ATOM 65 O GLY A 5 4.030 0.685 1.829 1.00 0.00 O ATOM 0 H GLY A 5 0.872 3.136 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.459 1.435 -0.256 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.027 2.888 0.541 1.00 0.00 H new ATOM 69 N ALA A 6 2.107 0.979 2.861 1.00 0.00 N ATOM 70 CA ALA A 6 2.547 0.176 4.025 1.00 0.00 C ATOM 71 C ALA A 6 2.361 -1.304 3.750 1.00 0.00 C ATOM 72 O ALA A 6 3.093 -2.150 4.225 1.00 0.00 O ATOM 73 CB ALA A 6 1.652 0.621 5.175 1.00 0.00 C ATOM 0 H ALA A 6 1.161 1.355 2.929 1.00 0.00 H new ATOM 0 HA ALA A 6 3.604 0.324 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.917 0.069 6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.787 1.688 5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.610 0.424 4.922 1.00 0.00 H new ATOM 79 N ILE A 7 1.384 -1.599 2.975 1.00 0.00 N ATOM 80 CA ILE A 7 1.079 -2.987 2.608 1.00 0.00 C ATOM 81 C ILE A 7 1.849 -3.346 1.331 1.00 0.00 C ATOM 82 O ILE A 7 2.012 -4.499 0.981 1.00 0.00 O ATOM 83 CB ILE A 7 -0.440 -3.006 2.463 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.809 -3.324 1.048 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.044 -1.678 2.873 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.502 -4.799 0.841 1.00 0.00 C ATOM 0 H ILE A 7 0.757 -0.908 2.563 1.00 0.00 H new ATOM 0 HA ILE A 7 1.386 -3.738 3.336 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.839 -3.776 3.123 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.864 -3.119 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.240 -2.708 0.351 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.127 -1.720 2.759 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.796 -1.471 3.914 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.644 -0.886 2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.755 -5.083 -0.180 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.559 -4.978 1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.090 -5.395 1.539 1.00 0.00 H new ATOM 98 N LEU A 8 2.340 -2.354 0.652 1.00 0.00 N ATOM 99 CA LEU A 8 3.117 -2.596 -0.601 1.00 0.00 C ATOM 100 C LEU A 8 4.606 -2.799 -0.293 1.00 0.00 C ATOM 101 O LEU A 8 5.463 -2.334 -1.018 1.00 0.00 O ATOM 102 CB LEU A 8 2.920 -1.332 -1.433 1.00 0.00 C ATOM 103 CG LEU A 8 1.838 -1.582 -2.481 1.00 0.00 C ATOM 104 CD1 LEU A 8 0.542 -1.993 -1.782 1.00 0.00 C ATOM 105 CD2 LEU A 8 1.604 -0.303 -3.283 1.00 0.00 C ATOM 0 H LEU A 8 2.238 -1.372 0.910 1.00 0.00 H new ATOM 0 HA LEU A 8 2.780 -3.494 -1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.634 -0.500 -0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.855 -1.053 -1.918 1.00 0.00 H new ATOM 0 HG LEU A 8 2.156 -2.378 -3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.233 -2.172 -2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.711 -2.904 -1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.222 -1.196 -1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.832 -0.479 -4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.283 0.494 -2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.530 -0.010 -3.778 1.00 0.00 H new ATOM 117 N SER A 9 4.922 -3.488 0.772 1.00 0.00 N ATOM 118 CA SER A 9 6.358 -3.714 1.110 1.00 0.00 C ATOM 119 C SER A 9 6.522 -5.018 1.894 1.00 0.00 C ATOM 120 O SER A 9 7.185 -5.938 1.454 1.00 0.00 O ATOM 121 CB SER A 9 6.754 -2.516 1.974 1.00 0.00 C ATOM 122 OG SER A 9 7.349 -1.521 1.151 1.00 0.00 O ATOM 0 H SER A 9 4.251 -3.902 1.419 1.00 0.00 H new ATOM 0 HA SER A 9 6.981 -3.801 0.220 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.877 -2.111 2.478 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.452 -2.828 2.751 1.00 0.00 H new ATOM 0 HG SER A 9 6.906 -1.512 0.277 1.00 0.00 H new ATOM 128 N SER A 10 5.925 -5.104 3.052 1.00 0.00 N ATOM 129 CA SER A 10 6.038 -6.329 3.863 1.00 0.00 C ATOM 130 C SER A 10 4.806 -6.493 4.758 1.00 0.00 C ATOM 131 O SER A 10 4.269 -7.588 4.799 1.00 0.00 O ATOM 132 CB SER A 10 7.306 -6.132 4.694 1.00 0.00 C ATOM 133 OG SER A 10 6.967 -5.587 5.964 1.00 0.00 O ATOM 134 OXT SER A 10 4.422 -5.521 5.387 1.00 0.00 O ATOM 0 H SER A 10 5.359 -4.364 3.467 1.00 0.00 H new ATOM 0 HA SER A 10 6.093 -7.231 3.253 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.820 -7.084 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.994 -5.466 4.173 1.00 0.00 H new ATOM 0 HG SER A 10 6.108 -5.120 5.901 1.00 0.00 H new TER 140 SER A 10