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+ 152:sc= 0.434 (180deg=0.0738) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 7 THR OG1 : rot 45:sc= 0.0167 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.068 0.373 -0.211 1.00 0.00 N ATOM 2 CA CYS A 1 2.843 -0.376 1.020 1.00 0.00 C ATOM 3 C CYS A 1 3.131 -1.842 0.734 1.00 0.00 C ATOM 4 O CYS A 1 3.317 -2.218 -0.429 1.00 0.00 O ATOM 5 CB CYS A 1 1.385 -0.201 1.482 1.00 0.00 C ATOM 6 SG CYS A 1 0.823 1.543 1.596 1.00 0.00 S ATOM 0 H1 CYS A 1 2.466 1.221 -0.216 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.067 0.657 -0.267 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.832 -0.224 -1.029 1.00 0.00 H new ATOM 0 HA CYS A 1 3.497 -0.012 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.732 -0.735 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.268 -0.671 2.458 1.00 0.00 H new ATOM 13 N TYR A 2 3.201 -2.664 1.757 1.00 0.00 N ATOM 14 CA TYR A 2 3.432 -4.079 1.557 1.00 0.00 C ATOM 15 C TYR A 2 2.083 -4.784 1.404 1.00 0.00 C ATOM 16 O TYR A 2 1.916 -5.700 0.587 1.00 0.00 O ATOM 17 CB TYR A 2 4.230 -4.663 2.731 1.00 0.00 C ATOM 18 CG TYR A 2 4.691 -6.082 2.509 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.859 -6.341 1.810 1.00 0.00 C ATOM 20 CD2 TYR A 2 3.960 -7.164 2.981 1.00 0.00 C ATOM 21 CE1 TYR A 2 6.289 -7.626 1.588 1.00 0.00 C ATOM 22 CE2 TYR A 2 4.382 -8.453 2.759 1.00 0.00 C ATOM 23 CZ TYR A 2 5.548 -8.679 2.063 1.00 0.00 C ATOM 24 OH TYR A 2 5.976 -9.967 1.836 1.00 0.00 O ATOM 0 H TYR A 2 3.102 -2.380 2.732 1.00 0.00 H new ATOM 0 HA TYR A 2 4.020 -4.232 0.652 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.100 -4.033 2.916 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.614 -4.627 3.630 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.443 -5.515 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.047 -6.990 3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 2 7.204 -7.807 1.043 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.801 -9.285 3.129 1.00 0.00 H new ATOM 0 HH TYR A 2 5.342 -10.598 2.237 1.00 0.00 H new ATOM 34 N ILE A 3 1.134 -4.347 2.189 1.00 0.00 N ATOM 35 CA ILE A 3 -0.218 -4.849 2.130 1.00 0.00 C ATOM 36 C ILE A 3 -0.947 -4.057 1.043 1.00 0.00 C ATOM 37 O ILE A 3 -0.788 -2.835 0.957 1.00 0.00 O ATOM 38 CB ILE A 3 -0.932 -4.656 3.505 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.105 -5.305 4.636 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.356 -5.222 3.484 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.686 -5.126 6.029 1.00 0.00 C ATOM 0 H ILE A 3 1.277 -3.625 2.895 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.221 -5.915 1.903 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.007 -3.585 3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.008 -6.371 4.431 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.901 -4.885 4.620 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.822 -5.070 4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.939 -4.711 2.718 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.320 -6.288 3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.039 -5.614 6.758 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.756 -4.063 6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.680 -5.573 6.069 1.00 0.00 H new ATOM 53 N GLN A 4 -1.731 -4.733 0.226 1.00 0.00 N ATOM 54 CA GLN A 4 -2.412 -4.084 -0.898 1.00 0.00 C ATOM 55 C GLN A 4 -3.596 -3.271 -0.433 1.00 0.00 C ATOM 56 O GLN A 4 -4.074 -2.376 -1.128 1.00 0.00 O ATOM 57 CB GLN A 4 -2.813 -5.076 -1.987 1.00 0.00 C ATOM 58 CG GLN A 4 -1.639 -5.796 -2.634 1.00 0.00 C ATOM 59 CD GLN A 4 -2.081 -6.758 -3.718 1.00 0.00 C ATOM 60 OE1 GLN A 4 -3.175 -7.318 -3.661 1.00 0.00 O ATOM 61 NE2 GLN A 4 -1.251 -6.953 -4.708 1.00 0.00 N ATOM 0 H GLN A 4 -1.918 -5.732 0.312 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.692 -3.399 -1.345 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.488 -5.817 -1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.371 -4.546 -2.759 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.955 -5.062 -3.060 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.085 -6.342 -1.870 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.352 -6.471 -4.722 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.502 -7.587 -5.467 1.00 0.00 H new ATOM 70 N GLY A 5 -4.012 -3.538 0.767 1.00 0.00 N ATOM 71 CA GLY A 5 -5.093 -2.796 1.408 1.00 0.00 C ATOM 72 C GLY A 5 -4.590 -1.482 1.989 1.00 0.00 C ATOM 73 O GLY A 5 -5.044 -1.027 3.040 1.00 0.00 O ATOM 0 H GLY A 5 -3.618 -4.279 1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.882 -2.597 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.534 -3.402 2.200 1.00 0.00 H new ATOM 77 N CYS A 6 -3.653 -0.904 1.304 1.00 0.00 N ATOM 78 CA CYS A 6 -3.014 0.329 1.655 1.00 0.00 C ATOM 79 C CYS A 6 -2.685 1.007 0.352 1.00 0.00 C ATOM 80 O CYS A 6 -1.756 0.609 -0.345 1.00 0.00 O ATOM 81 CB CYS A 6 -1.722 0.044 2.453 1.00 0.00 C ATOM 82 SG CYS A 6 -0.735 1.517 2.923 1.00 0.00 S ATOM 0 H CYS A 6 -3.293 -1.301 0.436 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.653 0.954 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.990 -0.496 3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.091 -0.620 1.862 1.00 0.00 H new ATOM 87 N THR A 7 -3.487 1.947 -0.037 1.00 0.00 N ATOM 88 CA THR A 7 -3.285 2.590 -1.302 1.00 0.00 C ATOM 89 C THR A 7 -2.735 4.001 -1.152 1.00 0.00 C ATOM 90 O THR A 7 -3.452 4.938 -0.770 1.00 0.00 O ATOM 91 CB THR A 7 -4.570 2.561 -2.152 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.698 2.967 -1.353 1.00 0.00 O ATOM 93 CG2 THR A 7 -4.821 1.165 -2.703 1.00 0.00 C ATOM 0 H THR A 7 -4.286 2.287 0.499 1.00 0.00 H new ATOM 0 HA THR A 7 -2.524 2.020 -1.835 1.00 0.00 H new ATOM 0 HB THR A 7 -4.442 3.252 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.460 3.761 -0.831 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.733 1.168 -3.300 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.980 0.864 -3.327 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.930 0.462 -1.877 1.00 0.00 H new ATOM 101 N LEU A 8 -1.467 4.137 -1.419 1.00 0.00 N ATOM 102 CA LEU A 8 -0.776 5.404 -1.337 1.00 0.00 C ATOM 103 C LEU A 8 -0.166 5.692 -2.682 1.00 0.00 C ATOM 104 O LEU A 8 -0.005 4.777 -3.495 1.00 0.00 O ATOM 105 CB LEU A 8 0.324 5.374 -0.260 1.00 0.00 C ATOM 106 CG LEU A 8 -0.121 5.127 1.189 1.00 0.00 C ATOM 107 CD1 LEU A 8 1.083 5.118 2.116 1.00 0.00 C ATOM 108 CD2 LEU A 8 -1.120 6.184 1.638 1.00 0.00 C ATOM 0 H LEU A 8 -0.870 3.361 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.486 6.183 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.041 4.599 -0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.856 6.325 -0.293 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.609 4.153 1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.753 4.942 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.768 4.326 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.593 6.080 2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.420 5.987 2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.659 7.170 1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.998 6.153 0.992 1.00 0.00 H new ATOM 120 N SER A 9 0.153 6.923 -2.930 1.00 0.00 N ATOM 121 CA SER A 9 0.746 7.307 -4.173 1.00 0.00 C ATOM 122 C SER A 9 2.258 7.189 -4.044 1.00 0.00 C ATOM 123 O SER A 9 2.940 8.124 -3.585 1.00 0.00 O ATOM 124 CB SER A 9 0.322 8.737 -4.536 1.00 0.00 C ATOM 125 OG SER A 9 0.758 9.118 -5.827 1.00 0.00 O ATOM 0 H SER A 9 0.010 7.692 -2.275 1.00 0.00 H new ATOM 0 HA SER A 9 0.408 6.652 -4.976 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.764 8.815 -4.485 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.727 9.431 -3.799 1.00 0.00 H new ATOM 0 HG SER A 9 0.464 10.034 -6.015 1.00 0.00 H new HETATM 131 N NH2 A 10 2.777 6.039 -4.386 1.00 0.00 N TER 134 NH2 A 10