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+ 170:sc= -0.0678 (180deg=-0.229) USER MOD Single : A 1 SER OG : rot -31:sc= 1.1 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.05 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.092 4.761 4.320 1.00 0.00 N ATOM 2 CA SER A 1 -0.011 4.402 5.764 1.00 0.00 C ATOM 3 C SER A 1 -1.397 3.823 6.069 1.00 0.00 C ATOM 4 O SER A 1 -1.865 3.866 7.190 1.00 0.00 O ATOM 5 CB SER A 1 0.198 5.718 6.514 1.00 0.00 C ATOM 6 OG SER A 1 -0.045 5.512 7.899 1.00 0.00 O ATOM 0 H1 SER A 1 0.964 5.304 4.159 1.00 0.00 H new ATOM 0 H2 SER A 1 0.113 3.893 3.747 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.730 5.337 4.046 1.00 0.00 H new ATOM 0 HA SER A 1 0.719 3.646 6.055 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.215 6.080 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.474 6.483 6.125 1.00 0.00 H new ATOM 0 HG SER A 1 -0.725 4.815 8.012 1.00 0.00 H new ATOM 14 N ASN A 2 -2.051 3.274 5.080 1.00 0.00 N ATOM 15 CA ASN A 2 -3.386 2.688 5.295 1.00 0.00 C ATOM 16 C ASN A 2 -3.533 1.405 4.473 1.00 0.00 C ATOM 17 O ASN A 2 -3.430 0.308 4.988 1.00 0.00 O ATOM 18 CB ASN A 2 -4.379 3.754 4.825 1.00 0.00 C ATOM 19 CG ASN A 2 -5.054 4.401 6.036 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.583 5.395 6.550 1.00 0.00 O ATOM 21 ND2 ASN A 2 -6.148 3.875 6.517 1.00 0.00 N ATOM 0 H ASN A 2 -1.704 3.211 4.123 1.00 0.00 H new ATOM 0 HA ASN A 2 -3.556 2.419 6.337 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.862 4.512 4.237 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.130 3.304 4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.606 4.299 7.324 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.545 3.040 6.086 1.00 0.00 H new ATOM 28 N ASN A 3 -3.762 1.540 3.196 1.00 0.00 N ATOM 29 CA ASN A 3 -3.906 0.363 2.325 1.00 0.00 C ATOM 30 C ASN A 3 -3.188 0.617 0.999 1.00 0.00 C ATOM 31 O ASN A 3 -3.719 0.372 -0.065 1.00 0.00 O ATOM 32 CB ASN A 3 -5.411 0.197 2.110 1.00 0.00 C ATOM 33 CG ASN A 3 -5.792 -1.271 2.293 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.855 -2.019 1.337 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.051 -1.717 3.489 1.00 0.00 N ATOM 0 H ASN A 3 -3.855 2.437 2.720 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.469 -0.536 2.761 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.961 0.818 2.817 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.686 0.533 1.110 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.307 -2.695 3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.998 -1.088 4.290 1.00 0.00 H new ATOM 42 N PHE A 4 -1.982 1.119 1.063 1.00 0.00 N ATOM 43 CA PHE A 4 -1.216 1.409 -0.184 1.00 0.00 C ATOM 44 C PHE A 4 0.279 1.244 0.066 1.00 0.00 C ATOM 45 O PHE A 4 0.846 0.187 -0.127 1.00 0.00 O ATOM 46 CB PHE A 4 -1.577 2.856 -0.537 1.00 0.00 C ATOM 47 CG PHE A 4 -3.078 3.008 -0.548 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.808 2.625 -1.676 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.735 3.530 0.573 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.201 2.766 -1.687 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.128 3.670 0.562 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.861 3.289 -0.569 1.00 0.00 C ATOM 0 H PHE A 4 -1.493 1.341 1.930 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.461 0.729 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.136 3.540 0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.166 3.118 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.299 2.221 -2.538 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.168 3.824 1.444 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.766 2.471 -2.559 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.637 4.072 1.426 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.935 3.399 -0.578 1.00 0.00 H new ATOM 62 N GLY A 5 0.906 2.277 0.509 1.00 0.00 N ATOM 63 CA GLY A 5 2.365 2.209 0.804 1.00 0.00 C ATOM 64 C GLY A 5 2.584 1.265 1.988 1.00 0.00 C ATOM 65 O GLY A 5 3.681 0.813 2.245 1.00 0.00 O ATOM 0 H GLY A 5 0.474 3.184 0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.911 1.852 -0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.750 3.202 1.036 1.00 0.00 H new ATOM 69 N ALA A 6 1.539 0.972 2.713 1.00 0.00 N ATOM 70 CA ALA A 6 1.652 0.069 3.878 1.00 0.00 C ATOM 71 C ALA A 6 1.582 -1.382 3.436 1.00 0.00 C ATOM 72 O ALA A 6 2.127 -2.276 4.056 1.00 0.00 O ATOM 73 CB ALA A 6 0.449 0.411 4.738 1.00 0.00 C ATOM 0 H ALA A 6 0.600 1.329 2.539 1.00 0.00 H new ATOM 0 HA ALA A 6 2.597 0.192 4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.450 -0.214 5.631 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.497 1.460 5.030 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.465 0.233 4.172 1.00 0.00 H new ATOM 79 N ILE A 7 0.908 -1.600 2.366 1.00 0.00 N ATOM 80 CA ILE A 7 0.750 -2.954 1.815 1.00 0.00 C ATOM 81 C ILE A 7 1.939 -3.274 0.901 1.00 0.00 C ATOM 82 O ILE A 7 2.192 -4.410 0.552 1.00 0.00 O ATOM 83 CB ILE A 7 -0.600 -2.919 1.098 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.394 -3.119 -0.370 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.331 -1.614 1.344 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.057 -4.590 -0.558 1.00 0.00 C ATOM 0 H ILE A 7 0.441 -0.869 1.828 1.00 0.00 H new ATOM 0 HA ILE A 7 0.750 -3.749 2.561 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.216 -3.724 1.498 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.291 -2.851 -0.928 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.412 -2.485 -0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.286 -1.627 0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.507 -1.491 2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.727 -0.784 0.978 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.104 -4.794 -1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.848 -4.830 -0.000 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.882 -5.202 -0.192 1.00 0.00 H new ATOM 98 N LEU A 8 2.686 -2.276 0.549 1.00 0.00 N ATOM 99 CA LEU A 8 3.875 -2.491 -0.317 1.00 0.00 C ATOM 100 C LEU A 8 5.121 -2.702 0.564 1.00 0.00 C ATOM 101 O LEU A 8 6.162 -3.128 0.108 1.00 0.00 O ATOM 102 CB LEU A 8 3.881 -1.240 -1.229 1.00 0.00 C ATOM 103 CG LEU A 8 5.206 -0.505 -1.182 1.00 0.00 C ATOM 104 CD1 LEU A 8 5.479 -0.104 0.263 1.00 0.00 C ATOM 105 CD2 LEU A 8 6.305 -1.426 -1.726 1.00 0.00 C ATOM 0 H LEU A 8 2.525 -1.308 0.826 1.00 0.00 H new ATOM 0 HA LEU A 8 3.861 -3.387 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.670 -1.540 -2.255 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.082 -0.565 -0.923 1.00 0.00 H new ATOM 0 HG LEU A 8 5.182 0.395 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.429 0.427 0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.679 0.545 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.525 -0.997 0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.263 -0.906 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.361 -2.326 -1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.073 -1.701 -2.755 1.00 0.00 H new ATOM 117 N SER A 9 4.996 -2.443 1.836 1.00 0.00 N ATOM 118 CA SER A 9 6.144 -2.648 2.771 1.00 0.00 C ATOM 119 C SER A 9 5.627 -2.990 4.172 1.00 0.00 C ATOM 120 O SER A 9 5.736 -4.111 4.628 1.00 0.00 O ATOM 121 CB SER A 9 6.894 -1.315 2.790 1.00 0.00 C ATOM 122 OG SER A 9 7.600 -1.187 4.018 1.00 0.00 O ATOM 0 H SER A 9 4.143 -2.096 2.273 1.00 0.00 H new ATOM 0 HA SER A 9 6.787 -3.469 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.589 -1.264 1.952 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.193 -0.489 2.673 1.00 0.00 H new ATOM 0 HG SER A 9 8.082 -0.334 4.031 1.00 0.00 H new ATOM 128 N SER A 10 5.060 -2.030 4.854 1.00 0.00 N ATOM 129 CA SER A 10 4.534 -2.286 6.210 1.00 0.00 C ATOM 130 C SER A 10 3.417 -1.294 6.543 1.00 0.00 C ATOM 131 O SER A 10 3.640 -0.105 6.383 1.00 0.00 O ATOM 132 CB SER A 10 5.726 -2.098 7.147 1.00 0.00 C ATOM 133 OG SER A 10 5.389 -2.581 8.441 1.00 0.00 O ATOM 134 OXT SER A 10 2.358 -1.740 6.953 1.00 0.00 O ATOM 0 H SER A 10 4.942 -1.074 4.519 1.00 0.00 H new ATOM 0 HA SER A 10 4.105 -3.284 6.302 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.594 -2.633 6.761 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.999 -1.044 7.200 1.00 0.00 H new ATOM 0 HG SER A 10 6.153 -2.463 9.043 1.00 0.00 H new TER 140 SER A 10