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+ -147:sc= 0.291 (180deg=0.0295) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0104 K(o=-0.01,f=-0.93) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.563 0.493 0.192 1.00 0.00 N ATOM 2 CA CYS A 1 3.152 -0.439 1.227 1.00 0.00 C ATOM 3 C CYS A 1 3.115 -1.866 0.685 1.00 0.00 C ATOM 4 O CYS A 1 2.791 -2.091 -0.496 1.00 0.00 O ATOM 5 CB CYS A 1 1.784 -0.030 1.823 1.00 0.00 C ATOM 6 SG CYS A 1 0.465 0.257 0.593 1.00 0.00 S ATOM 0 H1 CYS A 1 4.105 1.271 0.620 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.157 -0.001 -0.504 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.721 0.878 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 1 3.888 -0.406 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.456 -0.809 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.917 0.878 2.411 1.00 0.00 H new ATOM 13 N TYR A 2 3.423 -2.834 1.549 1.00 0.00 N ATOM 14 CA TYR A 2 3.427 -4.248 1.175 1.00 0.00 C ATOM 15 C TYR A 2 2.040 -4.805 1.383 1.00 0.00 C ATOM 16 O TYR A 2 1.720 -5.921 0.983 1.00 0.00 O ATOM 17 CB TYR A 2 4.418 -5.043 2.036 1.00 0.00 C ATOM 18 CG TYR A 2 5.874 -4.651 1.880 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.630 -5.141 0.827 1.00 0.00 C ATOM 20 CD2 TYR A 2 6.497 -3.815 2.796 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.958 -4.811 0.687 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.828 -3.484 2.666 1.00 0.00 C ATOM 23 CZ TYR A 2 8.555 -3.983 1.610 1.00 0.00 C ATOM 24 OH TYR A 2 9.885 -3.662 1.482 1.00 0.00 O ATOM 0 H TYR A 2 3.675 -2.661 2.522 1.00 0.00 H new ATOM 0 HA TYR A 2 3.729 -4.335 0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.138 -4.927 3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.316 -6.101 1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.168 -5.795 0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.929 -3.417 3.624 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.529 -5.200 -0.143 1.00 0.00 H new ATOM 0 HE2 TYR A 2 8.299 -2.835 3.390 1.00 0.00 H new ATOM 0 HH TYR A 2 10.150 -3.068 2.215 1.00 0.00 H new ATOM 34 N ILE A 3 1.234 -4.024 2.036 1.00 0.00 N ATOM 35 CA ILE A 3 -0.152 -4.323 2.222 1.00 0.00 C ATOM 36 C ILE A 3 -0.852 -3.892 0.940 1.00 0.00 C ATOM 37 O ILE A 3 -0.481 -2.882 0.346 1.00 0.00 O ATOM 38 CB ILE A 3 -0.719 -3.509 3.420 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.118 -3.753 4.677 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.186 -3.853 3.685 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.307 -2.925 5.868 1.00 0.00 C ATOM 0 H ILE A 3 1.527 -3.145 2.462 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.303 -5.382 2.432 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.664 -2.452 3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.059 -4.809 4.941 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.163 -3.539 4.453 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.551 -3.267 4.528 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.779 -3.623 2.800 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.275 -4.915 3.916 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.334 -3.155 6.719 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.220 -1.866 5.624 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.342 -3.156 6.121 1.00 0.00 H new ATOM 53 N GLN A 4 -1.806 -4.645 0.481 1.00 0.00 N ATOM 54 CA GLN A 4 -2.508 -4.250 -0.720 1.00 0.00 C ATOM 55 C GLN A 4 -3.800 -3.556 -0.394 1.00 0.00 C ATOM 56 O GLN A 4 -4.409 -2.905 -1.242 1.00 0.00 O ATOM 57 CB GLN A 4 -2.692 -5.388 -1.703 1.00 0.00 C ATOM 58 CG GLN A 4 -1.387 -5.868 -2.312 1.00 0.00 C ATOM 59 CD GLN A 4 -1.594 -6.860 -3.429 1.00 0.00 C ATOM 60 OE1 GLN A 4 -2.607 -6.821 -4.143 1.00 0.00 O ATOM 61 NE2 GLN A 4 -0.649 -7.746 -3.603 1.00 0.00 N ATOM 0 H GLN A 4 -2.117 -5.520 0.903 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.871 -3.528 -1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.178 -6.222 -1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.361 -5.066 -2.501 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.831 -5.011 -2.692 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.775 -6.325 -1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.169 -7.745 -2.994 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.730 -8.438 -4.348 1.00 0.00 H new ATOM 70 N GLY A 5 -4.166 -3.642 0.850 1.00 0.00 N ATOM 71 CA GLY A 5 -5.339 -2.971 1.357 1.00 0.00 C ATOM 72 C GLY A 5 -5.039 -1.527 1.700 1.00 0.00 C ATOM 73 O GLY A 5 -5.414 -1.030 2.760 1.00 0.00 O ATOM 0 H GLY A 5 -3.659 -4.182 1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.135 -3.013 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.703 -3.490 2.244 1.00 0.00 H new ATOM 77 N CYS A 6 -4.348 -0.873 0.820 1.00 0.00 N ATOM 78 CA CYS A 6 -3.998 0.498 0.987 1.00 0.00 C ATOM 79 C CYS A 6 -4.899 1.314 0.101 1.00 0.00 C ATOM 80 O CYS A 6 -4.864 1.167 -1.132 1.00 0.00 O ATOM 81 CB CYS A 6 -2.531 0.750 0.597 1.00 0.00 C ATOM 82 SG CYS A 6 -1.276 -0.132 1.589 1.00 0.00 S ATOM 0 H CYS A 6 -4.007 -1.286 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.117 0.777 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.401 0.471 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.335 1.820 0.668 1.00 0.00 H new ATOM 87 N THR A 7 -5.735 2.112 0.697 1.00 0.00 N ATOM 88 CA THR A 7 -6.590 2.962 -0.062 1.00 0.00 C ATOM 89 C THR A 7 -5.823 4.188 -0.469 1.00 0.00 C ATOM 90 O THR A 7 -4.959 4.675 0.267 1.00 0.00 O ATOM 91 CB THR A 7 -7.898 3.345 0.699 1.00 0.00 C ATOM 92 OG1 THR A 7 -8.694 4.279 -0.062 1.00 0.00 O ATOM 93 CG2 THR A 7 -7.619 3.908 2.086 1.00 0.00 C ATOM 0 H THR A 7 -5.840 2.189 1.709 1.00 0.00 H new ATOM 0 HA THR A 7 -6.912 2.413 -0.947 1.00 0.00 H new ATOM 0 HB THR A 7 -8.461 2.420 0.823 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.507 4.499 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.561 4.159 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.089 3.164 2.681 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.006 4.805 1.998 1.00 0.00 H new ATOM 101 N LEU A 8 -6.087 4.645 -1.624 1.00 0.00 N ATOM 102 CA LEU A 8 -5.434 5.809 -2.140 1.00 0.00 C ATOM 103 C LEU A 8 -6.460 6.818 -2.531 1.00 0.00 C ATOM 104 O LEU A 8 -7.518 6.466 -3.068 1.00 0.00 O ATOM 105 CB LEU A 8 -4.497 5.467 -3.310 1.00 0.00 C ATOM 106 CG LEU A 8 -3.306 4.551 -2.973 1.00 0.00 C ATOM 107 CD1 LEU A 8 -2.480 4.277 -4.207 1.00 0.00 C ATOM 108 CD2 LEU A 8 -2.430 5.163 -1.885 1.00 0.00 C ATOM 0 H LEU A 8 -6.768 4.228 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.803 6.233 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.086 4.991 -4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.109 6.398 -3.723 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.708 3.609 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.643 3.628 -3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.100 3.788 -4.958 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.100 5.217 -4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.598 4.493 -1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.044 6.124 -2.226 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.022 5.310 -0.981 1.00 0.00 H new ATOM 120 N SER A 9 -6.179 8.048 -2.226 1.00 0.00 N ATOM 121 CA SER A 9 -7.074 9.130 -2.488 1.00 0.00 C ATOM 122 C SER A 9 -6.969 9.544 -3.956 1.00 0.00 C ATOM 123 O SER A 9 -6.093 10.324 -4.340 1.00 0.00 O ATOM 124 CB SER A 9 -6.707 10.278 -1.561 1.00 0.00 C ATOM 125 OG SER A 9 -6.592 9.806 -0.218 1.00 0.00 O ATOM 0 H SER A 9 -5.306 8.331 -1.781 1.00 0.00 H new ATOM 0 HA SER A 9 -8.107 8.834 -2.304 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.766 10.726 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.466 11.058 -1.617 1.00 0.00 H new ATOM 0 HG SER A 9 -6.354 10.552 0.372 1.00 0.00 H new HETATM 131 N NH2 A 10 -7.819 8.984 -4.777 1.00 0.00 N TER 134 NH2 A 10