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= -0.0204 USER MOD Single : A 2 ASN : amide:sc= -0.171 K(o=-0.17,f=-2.3!) USER MOD Single : A 3 ASN : amide:sc= -0.165 X(o=-0.16,f=-0.097) USER MOD Single : A 9 SER OG : rot 16:sc= 0.445 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.695 3.479 6.811 1.00 0.00 N ATOM 2 CA SER A 1 -1.635 4.634 6.908 1.00 0.00 C ATOM 3 C SER A 1 -3.010 4.242 6.360 1.00 0.00 C ATOM 4 O SER A 1 -3.926 3.955 7.107 1.00 0.00 O ATOM 5 CB SER A 1 -1.001 5.732 6.055 1.00 0.00 C ATOM 6 OG SER A 1 -1.970 6.738 5.785 1.00 0.00 O ATOM 0 H1 SER A 1 0.235 3.756 7.185 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.067 2.681 7.364 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.596 3.194 5.816 1.00 0.00 H new ATOM 0 HA SER A 1 -1.789 4.960 7.937 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.147 6.165 6.575 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.626 5.312 5.121 1.00 0.00 H new ATOM 0 HG SER A 1 -1.565 7.444 5.239 1.00 0.00 H new ATOM 14 N ASN A 2 -3.165 4.229 5.061 1.00 0.00 N ATOM 15 CA ASN A 2 -4.465 3.863 4.470 1.00 0.00 C ATOM 16 C ASN A 2 -4.453 2.394 4.032 1.00 0.00 C ATOM 17 O ASN A 2 -4.955 1.530 4.724 1.00 0.00 O ATOM 18 CB ASN A 2 -4.637 4.791 3.266 1.00 0.00 C ATOM 19 CG ASN A 2 -5.397 6.048 3.693 1.00 0.00 C ATOM 20 OD1 ASN A 2 -6.185 6.010 4.617 1.00 0.00 O ATOM 21 ND2 ASN A 2 -5.194 7.168 3.054 1.00 0.00 N ATOM 0 H ASN A 2 -2.434 4.460 4.388 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.285 3.972 5.179 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.662 5.063 2.861 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.180 4.277 2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.697 8.011 3.330 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.532 7.200 2.278 1.00 0.00 H new ATOM 28 N ASN A 3 -3.877 2.103 2.893 1.00 0.00 N ATOM 29 CA ASN A 3 -3.823 0.693 2.410 1.00 0.00 C ATOM 30 C ASN A 3 -3.164 0.634 1.028 1.00 0.00 C ATOM 31 O ASN A 3 -3.682 0.027 0.111 1.00 0.00 O ATOM 32 CB ASN A 3 -5.283 0.224 2.326 1.00 0.00 C ATOM 33 CG ASN A 3 -5.435 -1.110 3.059 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.056 -2.025 2.557 1.00 0.00 O ATOM 35 ND2 ASN A 3 -4.891 -1.260 4.236 1.00 0.00 N ATOM 0 H ASN A 3 -3.440 2.787 2.275 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.237 0.060 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.942 0.971 2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.581 0.114 1.283 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.988 -2.145 4.733 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.369 -0.492 4.658 1.00 0.00 H new ATOM 42 N PHE A 4 -2.026 1.260 0.870 1.00 0.00 N ATOM 43 CA PHE A 4 -1.342 1.236 -0.464 1.00 0.00 C ATOM 44 C PHE A 4 0.168 1.326 -0.308 1.00 0.00 C ATOM 45 O PHE A 4 0.924 0.727 -1.044 1.00 0.00 O ATOM 46 CB PHE A 4 -1.882 2.449 -1.220 1.00 0.00 C ATOM 47 CG PHE A 4 -3.388 2.370 -1.279 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.009 1.530 -2.209 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.160 3.136 -0.400 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.407 1.458 -2.262 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.558 3.065 -0.451 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.180 2.227 -1.384 1.00 0.00 C ATOM 0 H PHE A 4 -1.542 1.784 1.599 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.538 0.306 -0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.574 3.369 -0.723 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.468 2.478 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.411 0.937 -2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.678 3.783 0.318 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.888 0.810 -2.980 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.155 3.656 0.228 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.258 2.174 -1.427 1.00 0.00 H new ATOM 62 N GLY A 5 0.593 2.057 0.653 1.00 0.00 N ATOM 63 CA GLY A 5 2.054 2.203 0.912 1.00 0.00 C ATOM 64 C GLY A 5 2.456 1.204 1.997 1.00 0.00 C ATOM 65 O GLY A 5 3.574 0.732 2.046 1.00 0.00 O ATOM 0 H GLY A 5 -0.009 2.576 1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.621 2.019 -0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.283 3.220 1.230 1.00 0.00 H new ATOM 69 N ALA A 6 1.535 0.883 2.863 1.00 0.00 N ATOM 70 CA ALA A 6 1.814 -0.078 3.954 1.00 0.00 C ATOM 71 C ALA A 6 1.734 -1.503 3.442 1.00 0.00 C ATOM 72 O ALA A 6 2.321 -2.420 3.980 1.00 0.00 O ATOM 73 CB ALA A 6 0.702 0.157 4.954 1.00 0.00 C ATOM 0 H ALA A 6 0.586 1.256 2.856 1.00 0.00 H new ATOM 0 HA ALA A 6 2.809 0.060 4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.827 -0.516 5.802 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.737 1.190 5.301 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.261 -0.033 4.479 1.00 0.00 H new ATOM 79 N ILE A 7 1.001 -1.669 2.402 1.00 0.00 N ATOM 80 CA ILE A 7 0.828 -2.995 1.792 1.00 0.00 C ATOM 81 C ILE A 7 2.036 -3.290 0.893 1.00 0.00 C ATOM 82 O ILE A 7 2.313 -4.419 0.539 1.00 0.00 O ATOM 83 CB ILE A 7 -0.512 -2.911 1.057 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.281 -3.040 -0.413 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.235 -1.610 1.356 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.071 -4.497 -0.666 1.00 0.00 C ATOM 0 H ILE A 7 0.497 -0.917 1.932 1.00 0.00 H new ATOM 0 HA ILE A 7 0.796 -3.825 2.498 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.144 -3.727 1.407 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.171 -2.753 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.526 -2.383 -0.738 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.182 -1.588 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.426 -1.538 2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.617 -0.769 1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.251 -4.648 -1.730 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.969 -4.757 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.754 -5.132 -0.344 1.00 0.00 H new ATOM 98 N LEU A 8 2.772 -2.273 0.565 1.00 0.00 N ATOM 99 CA LEU A 8 3.990 -2.454 -0.283 1.00 0.00 C ATOM 100 C LEU A 8 5.220 -2.736 0.589 1.00 0.00 C ATOM 101 O LEU A 8 6.333 -2.410 0.225 1.00 0.00 O ATOM 102 CB LEU A 8 4.162 -1.123 -1.016 1.00 0.00 C ATOM 103 CG LEU A 8 3.584 -1.234 -2.427 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.155 -1.769 -2.345 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.574 0.150 -3.080 1.00 0.00 C ATOM 0 H LEU A 8 2.585 -1.311 0.848 1.00 0.00 H new ATOM 0 HA LEU A 8 3.886 -3.296 -0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.658 -0.327 -0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.218 -0.857 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 8 4.194 -1.913 -3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.739 -1.850 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.161 -2.752 -1.874 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.545 -1.087 -1.753 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.162 0.074 -4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.960 0.828 -2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.592 0.535 -3.132 1.00 0.00 H new ATOM 117 N SER A 9 5.034 -3.335 1.737 1.00 0.00 N ATOM 118 CA SER A 9 6.199 -3.627 2.621 1.00 0.00 C ATOM 119 C SER A 9 5.933 -4.882 3.458 1.00 0.00 C ATOM 120 O SER A 9 6.596 -5.890 3.308 1.00 0.00 O ATOM 121 CB SER A 9 6.327 -2.401 3.522 1.00 0.00 C ATOM 122 OG SER A 9 7.037 -1.382 2.831 1.00 0.00 O ATOM 0 H SER A 9 4.128 -3.633 2.099 1.00 0.00 H new ATOM 0 HA SER A 9 7.110 -3.815 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.339 -2.041 3.808 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.849 -2.664 4.442 1.00 0.00 H new ATOM 0 HG SER A 9 7.056 -1.588 1.873 1.00 0.00 H new ATOM 128 N SER A 10 4.964 -4.829 4.333 1.00 0.00 N ATOM 129 CA SER A 10 4.650 -6.006 5.169 1.00 0.00 C ATOM 130 C SER A 10 3.186 -5.966 5.617 1.00 0.00 C ATOM 131 O SER A 10 2.820 -5.019 6.295 1.00 0.00 O ATOM 132 CB SER A 10 5.591 -5.912 6.369 1.00 0.00 C ATOM 133 OG SER A 10 5.933 -7.221 6.802 1.00 0.00 O ATOM 134 OXT SER A 10 2.457 -6.882 5.276 1.00 0.00 O ATOM 0 H SER A 10 4.377 -4.012 4.500 1.00 0.00 H new ATOM 0 HA SER A 10 4.785 -6.942 4.627 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.491 -5.360 6.098 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.112 -5.362 7.179 1.00 0.00 H new ATOM 0 HG SER A 10 6.538 -7.164 7.571 1.00 0.00 H new TER 140 SER A 10