USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 hydrogens (2 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 CYS N :NH3+ -144:sc= 0.278 (180deg=0.038) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 7 THR OG1 : rot 45:sc= 0.0776 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.039 0.644 0.741 1.00 0.00 N ATOM 2 CA CYS A 1 3.106 -0.231 1.417 1.00 0.00 C ATOM 3 C CYS A 1 3.040 -1.572 0.699 1.00 0.00 C ATOM 4 O CYS A 1 2.761 -1.635 -0.500 1.00 0.00 O ATOM 5 CB CYS A 1 1.723 0.435 1.487 1.00 0.00 C ATOM 6 SG CYS A 1 1.051 0.993 -0.128 1.00 0.00 S ATOM 0 H1 CYS A 1 4.541 1.224 1.443 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.726 0.074 0.208 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.521 1.264 0.086 1.00 0.00 H new ATOM 0 HA CYS A 1 3.447 -0.411 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.020 -0.268 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.783 1.294 2.155 1.00 0.00 H new ATOM 13 N TYR A 2 3.313 -2.635 1.423 1.00 0.00 N ATOM 14 CA TYR A 2 3.314 -3.975 0.875 1.00 0.00 C ATOM 15 C TYR A 2 1.920 -4.578 0.989 1.00 0.00 C ATOM 16 O TYR A 2 1.528 -5.435 0.180 1.00 0.00 O ATOM 17 CB TYR A 2 4.339 -4.845 1.625 1.00 0.00 C ATOM 18 CG TYR A 2 4.487 -6.249 1.082 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.131 -6.472 -0.117 1.00 0.00 C ATOM 20 CD2 TYR A 2 3.972 -7.343 1.761 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.266 -7.733 -0.630 1.00 0.00 C ATOM 22 CE2 TYR A 2 4.101 -8.616 1.250 1.00 0.00 C ATOM 23 CZ TYR A 2 4.751 -8.801 0.050 1.00 0.00 C ATOM 24 OH TYR A 2 4.883 -10.063 -0.471 1.00 0.00 O ATOM 0 H TYR A 2 3.542 -2.594 2.416 1.00 0.00 H new ATOM 0 HA TYR A 2 3.594 -3.935 -0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.310 -4.351 1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.049 -4.903 2.674 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.537 -5.633 -0.663 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.463 -7.195 2.702 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.778 -7.884 -1.569 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.696 -9.462 1.786 1.00 0.00 H new ATOM 0 HH TYR A 2 4.465 -10.712 0.133 1.00 0.00 H new ATOM 34 N ILE A 3 1.172 -4.112 1.979 1.00 0.00 N ATOM 35 CA ILE A 3 -0.201 -4.548 2.191 1.00 0.00 C ATOM 36 C ILE A 3 -1.064 -4.242 0.977 1.00 0.00 C ATOM 37 O ILE A 3 -0.877 -3.205 0.315 1.00 0.00 O ATOM 38 CB ILE A 3 -0.830 -3.886 3.422 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.762 -2.359 3.316 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.165 -4.394 4.699 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.542 -1.666 4.379 1.00 0.00 C ATOM 0 H ILE A 3 1.499 -3.423 2.656 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.161 -5.625 2.354 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.884 -4.161 3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.280 -2.043 3.373 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.136 -2.051 2.340 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.623 -3.914 5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.295 -5.474 4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.899 -4.157 4.674 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.454 -0.587 4.250 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.590 -1.956 4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.153 -1.947 5.358 1.00 0.00 H new ATOM 53 N GLN A 4 -1.988 -5.127 0.674 1.00 0.00 N ATOM 54 CA GLN A 4 -2.857 -4.962 -0.488 1.00 0.00 C ATOM 55 C GLN A 4 -3.862 -3.861 -0.293 1.00 0.00 C ATOM 56 O GLN A 4 -4.333 -3.248 -1.253 1.00 0.00 O ATOM 57 CB GLN A 4 -3.547 -6.251 -0.859 1.00 0.00 C ATOM 58 CG GLN A 4 -2.622 -7.341 -1.348 1.00 0.00 C ATOM 59 CD GLN A 4 -3.384 -8.571 -1.765 1.00 0.00 C ATOM 60 OE1 GLN A 4 -4.536 -8.484 -2.225 1.00 0.00 O ATOM 61 NE2 GLN A 4 -2.776 -9.715 -1.610 1.00 0.00 N ATOM 0 H GLN A 4 -2.163 -5.974 1.214 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.210 -4.675 -1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.093 -6.619 0.010 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.284 -6.043 -1.634 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.037 -6.972 -2.191 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.916 -7.600 -0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.830 -9.742 -1.229 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.246 -10.582 -1.870 1.00 0.00 H new ATOM 70 N GLY A 5 -4.148 -3.593 0.934 1.00 0.00 N ATOM 71 CA GLY A 5 -5.077 -2.546 1.299 1.00 0.00 C ATOM 72 C GLY A 5 -4.413 -1.192 1.265 1.00 0.00 C ATOM 73 O GLY A 5 -4.389 -0.472 2.272 1.00 0.00 O ATOM 0 H GLY A 5 -3.748 -4.091 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.926 -2.555 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.470 -2.736 2.298 1.00 0.00 H new ATOM 77 N CYS A 6 -3.870 -0.869 0.119 1.00 0.00 N ATOM 78 CA CYS A 6 -3.152 0.344 -0.140 1.00 0.00 C ATOM 79 C CYS A 6 -2.881 0.398 -1.631 1.00 0.00 C ATOM 80 O CYS A 6 -2.583 -0.641 -2.249 1.00 0.00 O ATOM 81 CB CYS A 6 -1.818 0.339 0.632 1.00 0.00 C ATOM 82 SG CYS A 6 -0.756 1.795 0.340 1.00 0.00 S ATOM 0 H CYS A 6 -3.922 -1.479 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.730 1.210 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.032 0.272 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.262 -0.558 0.362 1.00 0.00 H new ATOM 87 N THR A 7 -3.019 1.557 -2.222 1.00 0.00 N ATOM 88 CA THR A 7 -2.752 1.712 -3.617 1.00 0.00 C ATOM 89 C THR A 7 -1.259 1.905 -3.859 1.00 0.00 C ATOM 90 O THR A 7 -0.674 2.939 -3.497 1.00 0.00 O ATOM 91 CB THR A 7 -3.559 2.880 -4.199 1.00 0.00 C ATOM 92 OG1 THR A 7 -3.497 4.007 -3.300 1.00 0.00 O ATOM 93 CG2 THR A 7 -5.006 2.478 -4.417 1.00 0.00 C ATOM 0 H THR A 7 -3.318 2.410 -1.749 1.00 0.00 H new ATOM 0 HA THR A 7 -3.063 0.802 -4.129 1.00 0.00 H new ATOM 0 HB THR A 7 -3.128 3.155 -5.162 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.575 4.129 -2.992 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.560 3.321 -4.830 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.050 1.640 -5.112 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.449 2.184 -3.466 1.00 0.00 H new ATOM 101 N LEU A 8 -0.637 0.900 -4.397 1.00 0.00 N ATOM 102 CA LEU A 8 0.765 0.948 -4.687 1.00 0.00 C ATOM 103 C LEU A 8 0.958 1.044 -6.177 1.00 0.00 C ATOM 104 O LEU A 8 0.747 0.070 -6.893 1.00 0.00 O ATOM 105 CB LEU A 8 1.470 -0.295 -4.137 1.00 0.00 C ATOM 106 CG LEU A 8 2.976 -0.395 -4.397 1.00 0.00 C ATOM 107 CD1 LEU A 8 3.731 0.732 -3.703 1.00 0.00 C ATOM 108 CD2 LEU A 8 3.495 -1.751 -3.958 1.00 0.00 C ATOM 0 H LEU A 8 -1.088 0.021 -4.648 1.00 0.00 H new ATOM 0 HA LEU A 8 1.202 1.824 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.306 -0.332 -3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.991 -1.176 -4.563 1.00 0.00 H new ATOM 0 HG LEU A 8 3.147 -0.291 -5.468 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.797 0.634 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.377 1.692 -4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.560 0.677 -2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.567 -1.809 -4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.308 -1.885 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.984 -2.535 -4.517 1.00 0.00 H new ATOM 120 N SER A 9 1.271 2.217 -6.646 1.00 0.00 N ATOM 121 CA SER A 9 1.514 2.426 -8.042 1.00 0.00 C ATOM 122 C SER A 9 2.905 1.878 -8.394 1.00 0.00 C ATOM 123 O SER A 9 3.031 0.814 -9.000 1.00 0.00 O ATOM 124 CB SER A 9 1.398 3.915 -8.359 1.00 0.00 C ATOM 125 OG SER A 9 0.209 4.449 -7.779 1.00 0.00 O ATOM 0 H SER A 9 1.365 3.054 -6.071 1.00 0.00 H new ATOM 0 HA SER A 9 0.775 1.897 -8.644 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.269 4.445 -7.975 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.384 4.065 -9.439 1.00 0.00 H new ATOM 0 HG SER A 9 0.145 5.405 -7.986 1.00 0.00 H new HETATM 131 N NH2 A 10 3.936 2.574 -7.979 1.00 0.00 N TER 134 NH2 A 10