USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 241 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 Set 1.1: A 26 ASN : amide:sc= 1 K(o=2.2,f=-2.3) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.17 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -160:sc= 1.8 (180deg=-0.182) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.642 K(o=3.6,f=-1.6) USER MOD Set 2.3: A 18 LYS NZ :NH3+ -144:sc= 1.2 (180deg=-0.0105!) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.15 X(o=2.3,f=1.9) USER MOD Set 3.2: A 5 SER OG : rot 119:sc= 0.485 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.624 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.00542 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 72:sc= 1.11 USER MOD Single : A 17 HIS : no HE2:sc=-0.00955 K(o=-0.0096,f=-0.93) USER MOD Single : A 20 GLN : amide:sc= 0.264 X(o=0.26,f=0) USER MOD Single : A 21 THR OG1 : rot 7:sc= 0.759 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.929 29.878 25.945 1.00 0.00 N ATOM 2 CA CYS A 1 43.540 28.591 25.592 1.00 0.00 C ATOM 3 C CYS A 1 45.029 28.673 25.912 1.00 0.00 C ATOM 4 O CYS A 1 45.676 29.601 25.431 1.00 0.00 O ATOM 5 CB CYS A 1 43.281 28.194 24.119 1.00 0.00 C ATOM 6 SG CYS A 1 44.138 26.679 23.617 1.00 0.00 S ATOM 0 H1 CYS A 1 42.241 30.148 25.214 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.445 29.793 26.861 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.668 30.607 26.011 1.00 0.00 H new ATOM 0 HA CYS A 1 43.079 27.799 26.182 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.209 28.062 23.970 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.595 29.012 23.470 1.00 0.00 H new ATOM 11 N SER A 2 45.576 27.679 26.629 1.00 0.00 N ATOM 12 CA SER A 2 47.000 27.652 27.033 1.00 0.00 C ATOM 13 C SER A 2 47.789 26.423 26.585 1.00 0.00 C ATOM 14 O SER A 2 48.981 26.528 26.334 1.00 0.00 O ATOM 15 CB SER A 2 47.100 27.791 28.550 1.00 0.00 C ATOM 16 OG SER A 2 46.422 28.969 28.975 1.00 0.00 O ATOM 0 H SER A 2 45.047 26.868 26.948 1.00 0.00 H new ATOM 0 HA SER A 2 47.460 28.494 26.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.665 26.916 29.033 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.147 27.834 28.852 1.00 0.00 H new ATOM 0 HG SER A 2 46.489 29.051 29.949 1.00 0.00 H new ATOM 22 N ASN A 3 47.128 25.280 26.427 1.00 0.00 N ATOM 23 CA ASN A 3 47.730 24.032 25.950 1.00 0.00 C ATOM 24 C ASN A 3 46.816 23.398 24.887 1.00 0.00 C ATOM 25 O ASN A 3 45.697 22.994 25.206 1.00 0.00 O ATOM 26 CB ASN A 3 47.969 23.047 27.113 1.00 0.00 C ATOM 27 CG ASN A 3 48.444 21.719 26.559 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.226 21.660 25.627 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.935 20.611 27.038 1.00 0.00 N ATOM 0 H ASN A 3 46.133 25.190 26.632 1.00 0.00 H new ATOM 0 HA ASN A 3 48.700 24.259 25.507 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.711 23.453 27.801 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.049 22.908 27.681 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.195 19.713 26.631 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.279 20.647 27.818 1.00 0.00 H new ATOM 36 N LEU A 4 47.261 23.334 23.630 1.00 0.00 N ATOM 37 CA LEU A 4 46.475 22.828 22.505 1.00 0.00 C ATOM 38 C LEU A 4 45.786 21.481 22.788 1.00 0.00 C ATOM 39 O LEU A 4 44.580 21.388 22.569 1.00 0.00 O ATOM 40 CB LEU A 4 47.373 22.787 21.248 1.00 0.00 C ATOM 41 CG LEU A 4 46.644 22.355 19.952 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.548 23.342 19.542 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.647 22.254 18.806 1.00 0.00 C ATOM 0 H LEU A 4 48.197 23.639 23.362 1.00 0.00 H new ATOM 0 HA LEU A 4 45.646 23.515 22.333 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.806 23.775 21.094 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.200 22.101 21.430 1.00 0.00 H new ATOM 0 HG LEU A 4 46.180 21.390 20.156 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.068 22.993 18.628 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.806 23.413 20.337 1.00 0.00 H new ATOM 0 HD13 LEU A 4 45.989 24.324 19.368 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.130 21.950 17.896 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.118 23.224 18.649 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.410 21.516 19.054 1.00 0.00 H new ATOM 55 N SER A 5 46.520 20.457 23.246 1.00 0.00 N ATOM 56 CA SER A 5 45.945 19.137 23.544 1.00 0.00 C ATOM 57 C SER A 5 44.795 19.239 24.566 1.00 0.00 C ATOM 58 O SER A 5 43.736 18.632 24.370 1.00 0.00 O ATOM 59 CB SER A 5 47.041 18.128 23.941 1.00 0.00 C ATOM 60 OG SER A 5 47.832 18.614 25.007 1.00 0.00 O ATOM 0 H SER A 5 47.523 20.519 23.420 1.00 0.00 H new ATOM 0 HA SER A 5 45.493 18.744 22.633 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.580 17.184 24.230 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.676 17.922 23.080 1.00 0.00 H new ATOM 0 HG SER A 5 47.752 18.011 25.775 1.00 0.00 H new ATOM 66 N THR A 6 44.947 20.043 25.632 1.00 0.00 N ATOM 67 CA THR A 6 43.874 20.257 26.631 1.00 0.00 C ATOM 68 C THR A 6 42.714 21.051 26.027 1.00 0.00 C ATOM 69 O THR A 6 41.560 20.747 26.315 1.00 0.00 O ATOM 70 CB THR A 6 44.376 20.917 27.915 1.00 0.00 C ATOM 71 OG1 THR A 6 45.485 20.204 28.408 1.00 0.00 O ATOM 72 CG2 THR A 6 43.327 20.903 29.026 1.00 0.00 C ATOM 0 H THR A 6 45.804 20.559 25.829 1.00 0.00 H new ATOM 0 HA THR A 6 43.513 19.268 26.912 1.00 0.00 H new ATOM 0 HB THR A 6 44.623 21.947 27.657 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.808 20.629 29.230 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.733 21.383 29.916 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.440 21.443 28.695 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.059 19.873 29.260 1.00 0.00 H new ATOM 80 N CYS A 7 42.988 22.071 25.197 1.00 0.00 N ATOM 81 CA CYS A 7 41.938 22.856 24.534 1.00 0.00 C ATOM 82 C CYS A 7 41.113 21.934 23.609 1.00 0.00 C ATOM 83 O CYS A 7 39.885 22.004 23.613 1.00 0.00 O ATOM 84 CB CYS A 7 42.545 24.044 23.774 1.00 0.00 C ATOM 85 SG CYS A 7 43.428 25.215 24.836 1.00 0.00 S ATOM 0 H CYS A 7 43.936 22.371 24.969 1.00 0.00 H new ATOM 0 HA CYS A 7 41.266 23.273 25.284 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.231 23.666 23.016 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.749 24.572 23.249 1.00 0.00 H new ATOM 90 N VAL A 8 41.767 20.981 22.933 1.00 0.00 N ATOM 91 CA VAL A 8 41.116 19.967 22.086 1.00 0.00 C ATOM 92 C VAL A 8 40.260 19.054 22.982 1.00 0.00 C ATOM 93 O VAL A 8 39.097 18.831 22.668 1.00 0.00 O ATOM 94 CB VAL A 8 42.108 19.174 21.223 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.474 17.944 20.553 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.659 20.063 20.111 1.00 0.00 C ATOM 0 H VAL A 8 42.783 20.889 22.958 1.00 0.00 H new ATOM 0 HA VAL A 8 40.474 20.476 21.367 1.00 0.00 H new ATOM 0 HB VAL A 8 42.893 18.838 21.901 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.226 17.426 19.957 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.090 17.270 21.319 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.656 18.263 19.907 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.362 19.493 19.504 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.838 20.413 19.484 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.171 20.920 20.550 1.00 0.00 H new ATOM 106 N LEU A 9 40.782 18.552 24.117 1.00 0.00 N ATOM 107 CA LEU A 9 40.001 17.718 25.059 1.00 0.00 C ATOM 108 C LEU A 9 38.758 18.479 25.560 1.00 0.00 C ATOM 109 O LEU A 9 37.679 17.888 25.656 1.00 0.00 O ATOM 110 CB LEU A 9 40.866 17.327 26.280 1.00 0.00 C ATOM 111 CG LEU A 9 41.848 16.160 26.021 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.836 16.058 27.177 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.113 14.824 25.910 1.00 0.00 C ATOM 0 H LEU A 9 41.747 18.709 24.408 1.00 0.00 H new ATOM 0 HA LEU A 9 39.688 16.821 24.525 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.435 18.200 26.601 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.207 17.055 27.104 1.00 0.00 H new ATOM 0 HG LEU A 9 42.362 16.365 25.082 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.527 15.235 26.993 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.395 16.990 27.261 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.293 15.876 28.104 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.833 14.026 25.728 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.578 14.625 26.839 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.403 14.867 25.084 1.00 0.00 H new ATOM 125 N GLY A 10 38.887 19.783 25.821 1.00 0.00 N ATOM 126 CA GLY A 10 37.798 20.665 26.246 1.00 0.00 C ATOM 127 C GLY A 10 36.737 20.743 25.152 1.00 0.00 C ATOM 128 O GLY A 10 35.556 20.551 25.397 1.00 0.00 O ATOM 0 H GLY A 10 39.780 20.268 25.740 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.355 20.291 27.169 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.187 21.661 26.460 1.00 0.00 H new ATOM 132 N LYS A 11 37.178 20.976 23.906 1.00 0.00 N ATOM 133 CA LYS A 11 36.296 21.027 22.713 1.00 0.00 C ATOM 134 C LYS A 11 35.605 19.687 22.470 1.00 0.00 C ATOM 135 O LYS A 11 34.394 19.674 22.342 1.00 0.00 O ATOM 136 CB LYS A 11 37.056 21.501 21.461 1.00 0.00 C ATOM 137 CG LYS A 11 36.679 22.935 21.074 1.00 0.00 C ATOM 138 CD LYS A 11 35.214 23.039 20.627 1.00 0.00 C ATOM 139 CE LYS A 11 34.902 24.380 19.968 1.00 0.00 C ATOM 140 NZ LYS A 11 33.475 24.431 19.610 1.00 0.00 N ATOM 0 H LYS A 11 38.162 21.136 23.689 1.00 0.00 H new ATOM 0 HA LYS A 11 35.520 21.764 22.919 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.129 21.444 21.644 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.839 20.831 20.629 1.00 0.00 H new ATOM 0 HG2 LYS A 11 36.848 23.597 21.923 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.330 23.277 20.269 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.992 22.233 19.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.563 22.901 21.490 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.147 25.197 20.647 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.516 24.511 19.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.325 25.159 18.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.177 23.506 19.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.914 24.664 20.454 1.00 0.00 H new ATOM 154 N LEU A 12 36.338 18.570 22.507 1.00 0.00 N ATOM 155 CA LEU A 12 35.784 17.214 22.374 1.00 0.00 C ATOM 156 C LEU A 12 34.676 17.005 23.419 1.00 0.00 C ATOM 157 O LEU A 12 33.583 16.561 23.079 1.00 0.00 O ATOM 158 CB LEU A 12 36.880 16.149 22.519 1.00 0.00 C ATOM 159 CG LEU A 12 37.889 16.065 21.364 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.016 15.103 21.742 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.262 15.562 20.067 1.00 0.00 C ATOM 0 H LEU A 12 37.350 18.580 22.632 1.00 0.00 H new ATOM 0 HA LEU A 12 35.357 17.108 21.377 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.428 16.342 23.441 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.402 15.176 22.630 1.00 0.00 H new ATOM 0 HG LEU A 12 38.259 17.077 21.197 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.733 15.043 20.923 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.519 15.466 22.638 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.601 14.114 21.934 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.022 15.523 19.287 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.852 14.564 20.224 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.463 16.239 19.763 1.00 0.00 H new ATOM 173 N SER A 13 34.927 17.389 24.677 1.00 0.00 N ATOM 174 CA SER A 13 33.949 17.301 25.786 1.00 0.00 C ATOM 175 C SER A 13 32.731 18.189 25.489 1.00 0.00 C ATOM 176 O SER A 13 31.602 17.770 25.697 1.00 0.00 O ATOM 177 CB SER A 13 34.584 17.659 27.108 1.00 0.00 C ATOM 178 OG SER A 13 35.742 16.881 27.387 1.00 0.00 O ATOM 0 H SER A 13 35.826 17.776 24.964 1.00 0.00 H new ATOM 0 HA SER A 13 33.609 16.268 25.864 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.853 18.715 27.104 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.856 17.519 27.907 1.00 0.00 H new ATOM 0 HG SER A 13 36.475 17.163 26.801 1.00 0.00 H new ATOM 184 N GLN A 14 32.940 19.420 25.003 1.00 0.00 N ATOM 185 CA GLN A 14 31.873 20.384 24.652 1.00 0.00 C ATOM 186 C GLN A 14 30.986 19.789 23.522 1.00 0.00 C ATOM 187 O GLN A 14 29.759 19.773 23.695 1.00 0.00 O ATOM 188 CB GLN A 14 32.506 21.715 24.197 1.00 0.00 C ATOM 189 CG GLN A 14 31.469 22.833 23.960 1.00 0.00 C ATOM 190 CD GLN A 14 32.070 24.085 23.313 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.956 24.334 22.114 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.725 24.930 24.077 1.00 0.00 N ATOM 0 H GLN A 14 33.877 19.788 24.837 1.00 0.00 H new ATOM 0 HA GLN A 14 31.249 20.574 25.525 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.221 22.046 24.950 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.066 21.547 23.277 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.671 22.451 23.324 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.015 23.106 24.912 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.830 24.741 25.074 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.128 25.775 23.673 1.00 0.00 H new ATOM 201 N GLU A 15 31.570 19.312 22.412 1.00 0.00 N ATOM 202 CA GLU A 15 30.822 18.682 21.321 1.00 0.00 C ATOM 203 C GLU A 15 30.110 17.387 21.807 1.00 0.00 C ATOM 204 O GLU A 15 28.942 17.194 21.469 1.00 0.00 O ATOM 205 CB GLU A 15 31.702 18.443 20.102 1.00 0.00 C ATOM 206 CG GLU A 15 32.489 19.642 19.529 1.00 0.00 C ATOM 207 CD GLU A 15 31.696 20.956 19.431 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.504 20.940 19.062 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.241 22.050 19.723 1.00 0.00 O ATOM 0 H GLU A 15 32.576 19.354 22.249 1.00 0.00 H new ATOM 0 HA GLU A 15 30.042 19.374 21.004 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.420 17.663 20.356 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.070 18.048 19.307 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.367 19.811 20.152 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.850 19.378 18.535 1.00 0.00 H new ATOM 216 N LEU A 16 30.743 16.572 22.680 1.00 0.00 N ATOM 217 CA LEU A 16 30.150 15.348 23.241 1.00 0.00 C ATOM 218 C LEU A 16 28.909 15.716 24.083 1.00 0.00 C ATOM 219 O LEU A 16 27.900 15.000 24.061 1.00 0.00 O ATOM 220 CB LEU A 16 31.203 14.613 24.107 1.00 0.00 C ATOM 221 CG LEU A 16 30.821 13.161 24.433 1.00 0.00 C ATOM 222 CD1 LEU A 16 31.113 12.236 23.252 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.626 12.675 25.628 1.00 0.00 C ATOM 0 H LEU A 16 31.689 16.752 23.015 1.00 0.00 H new ATOM 0 HA LEU A 16 29.839 14.684 22.435 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.160 14.620 23.586 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.343 15.162 25.038 1.00 0.00 H new ATOM 0 HG LEU A 16 29.754 13.139 24.652 1.00 0.00 H new ATOM 0 HD11 LEU A 16 30.833 11.215 23.511 1.00 0.00 H new ATOM 0 HD12 LEU A 16 30.538 12.561 22.385 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.177 12.271 23.016 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.352 11.645 25.856 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.690 12.725 25.395 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.414 13.306 26.491 1.00 0.00 H new ATOM 235 N HIS A 17 28.938 16.835 24.813 1.00 0.00 N ATOM 236 CA HIS A 17 27.817 17.330 25.617 1.00 0.00 C ATOM 237 C HIS A 17 26.692 17.826 24.698 1.00 0.00 C ATOM 238 O HIS A 17 25.515 17.591 24.974 1.00 0.00 O ATOM 239 CB HIS A 17 28.323 18.418 26.569 1.00 0.00 C ATOM 240 CG HIS A 17 27.361 18.762 27.680 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.015 19.034 27.551 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.684 18.876 29.007 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.540 19.305 28.781 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.519 19.226 29.698 1.00 0.00 N ATOM 0 H HIS A 17 29.761 17.436 24.862 1.00 0.00 H new ATOM 0 HA HIS A 17 27.399 16.527 26.224 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.266 18.092 27.008 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.534 19.319 25.994 1.00 0.00 H new ATOM 0 HD1 HIS A 17 25.478 19.030 26.684 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.661 18.723 29.441 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.512 19.552 29.001 1.00 0.00 H new ATOM 252 N LYS A 18 27.016 18.484 23.574 1.00 0.00 N ATOM 253 CA LYS A 18 26.029 18.966 22.588 1.00 0.00 C ATOM 254 C LYS A 18 25.322 17.791 21.925 1.00 0.00 C ATOM 255 O LYS A 18 24.097 17.818 21.839 1.00 0.00 O ATOM 256 CB LYS A 18 26.665 19.806 21.475 1.00 0.00 C ATOM 257 CG LYS A 18 27.135 21.198 21.913 1.00 0.00 C ATOM 258 CD LYS A 18 27.803 21.863 20.705 1.00 0.00 C ATOM 259 CE LYS A 18 28.709 23.018 21.116 1.00 0.00 C ATOM 260 NZ LYS A 18 29.643 23.362 20.024 1.00 0.00 N ATOM 0 H LYS A 18 27.980 18.700 23.319 1.00 0.00 H new ATOM 0 HA LYS A 18 25.329 19.588 23.146 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.517 19.261 21.069 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.943 19.919 20.666 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.292 21.795 22.261 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.836 21.121 22.744 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.386 21.121 20.160 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.036 22.229 20.023 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.104 23.888 21.372 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.271 22.746 22.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.561 23.640 20.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.772 22.536 19.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.254 24.152 19.471 1.00 0.00 H new ATOM 274 N LEU A 19 26.066 16.781 21.454 1.00 0.00 N ATOM 275 CA LEU A 19 25.557 15.589 20.761 1.00 0.00 C ATOM 276 C LEU A 19 24.428 14.885 21.536 1.00 0.00 C ATOM 277 O LEU A 19 23.485 14.385 20.931 1.00 0.00 O ATOM 278 CB LEU A 19 26.723 14.623 20.458 1.00 0.00 C ATOM 279 CG LEU A 19 27.631 15.070 19.294 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.945 14.285 19.307 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.974 14.843 17.929 1.00 0.00 C ATOM 0 H LEU A 19 27.081 16.772 21.549 1.00 0.00 H new ATOM 0 HA LEU A 19 25.113 15.917 19.821 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.331 14.513 21.356 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.314 13.639 20.227 1.00 0.00 H new ATOM 0 HG LEU A 19 27.809 16.136 19.437 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.573 14.613 18.479 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.465 14.461 20.249 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.734 13.221 19.202 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.650 15.173 17.140 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.757 13.782 17.801 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.046 15.412 17.873 1.00 0.00 H new ATOM 293 N GLN A 20 24.487 14.888 22.869 1.00 0.00 N ATOM 294 CA GLN A 20 23.454 14.312 23.737 1.00 0.00 C ATOM 295 C GLN A 20 22.144 15.114 23.663 1.00 0.00 C ATOM 296 O GLN A 20 21.058 14.553 23.581 1.00 0.00 O ATOM 297 CB GLN A 20 23.963 14.283 25.186 1.00 0.00 C ATOM 298 CG GLN A 20 25.112 13.285 25.381 1.00 0.00 C ATOM 299 CD GLN A 20 25.779 13.454 26.742 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.192 13.218 27.782 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.027 13.864 26.789 1.00 0.00 N ATOM 0 H GLN A 20 25.266 15.297 23.386 1.00 0.00 H new ATOM 0 HA GLN A 20 23.246 13.299 23.393 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.299 15.280 25.471 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.141 14.021 25.852 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.731 12.268 25.286 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.852 13.423 24.593 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.531 14.065 25.925 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.492 13.981 27.689 1.00 0.00 H new ATOM 310 N THR A 21 22.235 16.445 23.708 1.00 0.00 N ATOM 311 CA THR A 21 21.082 17.354 23.682 1.00 0.00 C ATOM 312 C THR A 21 20.537 17.715 22.287 1.00 0.00 C ATOM 313 O THR A 21 19.341 17.983 22.166 1.00 0.00 O ATOM 314 CB THR A 21 21.460 18.719 24.348 1.00 0.00 C ATOM 315 OG1 THR A 21 22.651 19.279 23.817 1.00 0.00 O ATOM 316 CG2 THR A 21 21.690 18.565 25.860 1.00 0.00 C ATOM 0 H THR A 21 23.129 16.933 23.765 1.00 0.00 H new ATOM 0 HA THR A 21 20.311 16.795 24.212 1.00 0.00 H new ATOM 0 HB THR A 21 20.614 19.373 24.140 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.947 18.749 23.047 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.951 19.533 26.289 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.780 18.193 26.330 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.503 17.860 26.034 1.00 0.00 H new ATOM 324 N TYR A 22 21.380 17.649 21.247 1.00 0.00 N ATOM 325 CA TYR A 22 21.044 17.900 19.843 1.00 0.00 C ATOM 326 C TYR A 22 19.685 17.426 19.317 1.00 0.00 C ATOM 327 O TYR A 22 18.956 18.252 18.766 1.00 0.00 O ATOM 328 CB TYR A 22 22.224 17.529 18.934 1.00 0.00 C ATOM 329 CG TYR A 22 22.308 18.360 17.667 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.914 19.632 17.711 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.790 17.874 16.450 1.00 0.00 C ATOM 332 CE1 TYR A 22 23.008 20.417 16.544 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.873 18.655 15.283 1.00 0.00 C ATOM 334 CZ TYR A 22 22.483 19.929 15.324 1.00 0.00 C ATOM 335 OH TYR A 22 22.582 20.670 14.187 1.00 0.00 O ATOM 0 H TYR A 22 22.363 17.407 21.371 1.00 0.00 H new ATOM 0 HA TYR A 22 20.878 18.977 19.809 1.00 0.00 H new ATOM 0 HB2 TYR A 22 23.152 17.644 19.494 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.144 16.477 18.662 1.00 0.00 H new ATOM 0 HD1 TYR A 22 23.308 20.007 18.644 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.328 16.899 16.413 1.00 0.00 H new ATOM 0 HE1 TYR A 22 23.479 21.388 16.581 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.470 18.280 14.354 1.00 0.00 H new ATOM 0 HH TYR A 22 22.170 20.184 13.443 1.00 0.00 H new ATOM 345 N PRO A 23 19.284 16.142 19.494 1.00 0.00 N ATOM 346 CA PRO A 23 17.982 15.652 19.026 1.00 0.00 C ATOM 347 C PRO A 23 16.761 16.333 19.670 1.00 0.00 C ATOM 348 O PRO A 23 15.667 16.241 19.125 1.00 0.00 O ATOM 349 CB PRO A 23 17.974 14.144 19.309 1.00 0.00 C ATOM 350 CG PRO A 23 19.452 13.786 19.455 1.00 0.00 C ATOM 351 CD PRO A 23 20.040 15.043 20.085 1.00 0.00 C ATOM 0 HA PRO A 23 17.880 15.889 17.967 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.416 13.911 20.216 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.507 13.588 18.496 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.596 12.910 20.088 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.912 13.562 18.492 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.935 15.028 21.170 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.105 15.133 19.869 1.00 0.00 H new ATOM 359 N ARG A 24 16.926 17.000 20.824 1.00 0.00 N ATOM 360 CA ARG A 24 15.868 17.705 21.576 1.00 0.00 C ATOM 361 C ARG A 24 15.977 19.231 21.469 1.00 0.00 C ATOM 362 O ARG A 24 14.958 19.920 21.524 1.00 0.00 O ATOM 363 CB ARG A 24 15.915 17.232 23.041 1.00 0.00 C ATOM 364 CG ARG A 24 14.769 17.776 23.911 1.00 0.00 C ATOM 365 CD ARG A 24 14.910 17.326 25.370 1.00 0.00 C ATOM 366 NE ARG A 24 13.908 17.977 26.237 1.00 0.00 N ATOM 367 CZ ARG A 24 12.724 17.512 26.619 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.284 16.334 26.262 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.956 18.235 27.386 1.00 0.00 N ATOM 0 H ARG A 24 17.836 17.067 21.279 1.00 0.00 H new ATOM 0 HA ARG A 24 14.902 17.456 21.136 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.887 16.143 23.061 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.866 17.535 23.480 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.760 18.865 23.864 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.814 17.432 23.514 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.796 16.244 25.430 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.912 17.562 25.729 1.00 0.00 H new ATOM 0 HE ARG A 24 14.157 18.902 26.587 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.857 15.734 25.668 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.368 16.015 26.577 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.265 19.158 27.693 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.047 17.878 27.679 1.00 0.00 H new ATOM 383 N THR A 25 17.195 19.760 21.355 1.00 0.00 N ATOM 384 CA THR A 25 17.483 21.193 21.251 1.00 0.00 C ATOM 385 C THR A 25 18.812 21.465 20.536 1.00 0.00 C ATOM 386 O THR A 25 19.866 20.979 20.939 1.00 0.00 O ATOM 387 CB THR A 25 17.434 21.861 22.637 1.00 0.00 C ATOM 388 OG1 THR A 25 17.638 23.248 22.494 1.00 0.00 O ATOM 389 CG2 THR A 25 18.434 21.342 23.677 1.00 0.00 C ATOM 0 H THR A 25 18.037 19.185 21.332 1.00 0.00 H new ATOM 0 HA THR A 25 16.704 21.641 20.634 1.00 0.00 H new ATOM 0 HB THR A 25 16.446 21.609 23.023 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.606 23.676 23.375 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.304 21.888 24.611 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.261 20.280 23.850 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.450 21.489 23.310 1.00 0.00 H new ATOM 397 N ASN A 26 18.767 22.273 19.471 1.00 0.00 N ATOM 398 CA ASN A 26 19.928 22.655 18.657 1.00 0.00 C ATOM 399 C ASN A 26 20.217 24.173 18.660 1.00 0.00 C ATOM 400 O ASN A 26 21.387 24.560 18.594 1.00 0.00 O ATOM 401 CB ASN A 26 19.742 22.096 17.233 1.00 0.00 C ATOM 402 CG ASN A 26 18.537 22.680 16.506 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.485 23.850 16.162 1.00 0.00 O ATOM 404 ND2 ASN A 26 17.489 21.920 16.327 1.00 0.00 N ATOM 0 H ASN A 26 17.897 22.692 19.142 1.00 0.00 H new ATOM 0 HA ASN A 26 20.817 22.214 19.108 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.641 22.298 16.651 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.634 21.013 17.287 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.645 22.307 15.905 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.516 20.940 16.609 1.00 0.00 H new ATOM 411 N THR A 27 19.181 25.014 18.796 1.00 0.00 N ATOM 412 CA THR A 27 19.220 26.490 18.773 1.00 0.00 C ATOM 413 C THR A 27 18.549 27.089 20.010 1.00 0.00 C ATOM 414 O THR A 27 17.505 26.609 20.448 1.00 0.00 O ATOM 415 CB THR A 27 18.526 27.042 17.504 1.00 0.00 C ATOM 416 OG1 THR A 27 17.462 26.228 17.054 1.00 0.00 O ATOM 417 CG2 THR A 27 19.488 27.175 16.330 1.00 0.00 C ATOM 0 H THR A 27 18.233 24.663 18.934 1.00 0.00 H new ATOM 0 HA THR A 27 20.271 26.779 18.768 1.00 0.00 H new ATOM 0 HB THR A 27 18.149 28.017 17.814 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.819 25.380 16.716 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.954 27.566 15.464 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.295 27.857 16.597 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.904 26.197 16.088 1.00 0.00 H new ATOM 425 N GLY A 28 19.134 28.150 20.575 1.00 0.00 N ATOM 426 CA GLY A 28 18.608 28.842 21.752 1.00 0.00 C ATOM 427 C GLY A 28 19.234 30.224 21.978 1.00 0.00 C ATOM 428 O GLY A 28 20.300 30.529 21.445 1.00 0.00 O ATOM 0 H GLY A 28 20.000 28.557 20.221 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.529 28.953 21.646 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.780 28.225 22.634 1.00 0.00 H new ATOM 432 N SER A 29 18.580 31.042 22.808 1.00 0.00 N ATOM 433 CA SER A 29 18.970 32.413 23.162 1.00 0.00 C ATOM 434 C SER A 29 20.269 32.479 23.978 1.00 0.00 C ATOM 435 O SER A 29 20.261 32.146 25.161 1.00 0.00 O ATOM 436 CB SER A 29 17.830 33.078 23.953 1.00 0.00 C ATOM 437 OG SER A 29 16.589 32.943 23.281 1.00 0.00 O ATOM 0 H SER A 29 17.721 30.753 23.275 1.00 0.00 H new ATOM 0 HA SER A 29 19.156 32.945 22.229 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.761 32.627 24.943 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.054 34.135 24.099 1.00 0.00 H new ATOM 0 HG SER A 29 15.883 33.373 23.808 1.00 0.00 H new ATOM 443 N GLY A 30 21.371 32.938 23.369 1.00 0.00 N ATOM 444 CA GLY A 30 22.675 33.098 24.060 1.00 0.00 C ATOM 445 C GLY A 30 23.856 33.353 23.115 1.00 0.00 C ATOM 446 O GLY A 30 24.628 34.275 23.358 1.00 0.00 O ATOM 0 H GLY A 30 21.392 33.210 22.386 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.602 33.926 24.765 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.878 32.200 24.644 1.00 0.00 H new ATOM 450 N THR A 31 23.971 32.582 22.025 1.00 0.00 N ATOM 451 CA THR A 31 25.003 32.719 20.992 1.00 0.00 C ATOM 452 C THR A 31 24.408 32.337 19.617 1.00 0.00 C ATOM 453 O THR A 31 24.005 31.191 19.444 1.00 0.00 O ATOM 454 CB THR A 31 26.281 31.964 21.345 1.00 0.00 C ATOM 455 OG1 THR A 31 27.245 32.210 20.348 1.00 0.00 O ATOM 456 CG2 THR A 31 26.162 30.446 21.506 1.00 0.00 C ATOM 0 H THR A 31 23.323 31.818 21.833 1.00 0.00 H new ATOM 0 HA THR A 31 25.316 33.761 20.934 1.00 0.00 H new ATOM 0 HB THR A 31 26.554 32.344 22.330 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.071 31.730 20.566 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.138 30.029 21.756 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.455 30.219 22.304 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.808 30.008 20.573 1.00 0.00 H new ATOM 464 N PRO A 32 24.309 33.258 18.633 1.00 0.00 N ATOM 465 CA PRO A 32 23.756 32.956 17.311 1.00 0.00 C ATOM 466 C PRO A 32 24.679 32.135 16.362 1.00 0.00 C ATOM 467 O PRO A 32 24.275 31.800 15.254 1.00 0.00 O ATOM 468 CB PRO A 32 23.433 34.332 16.716 1.00 0.00 C ATOM 469 CG PRO A 32 24.534 35.221 17.291 1.00 0.00 C ATOM 470 CD PRO A 32 24.731 34.649 18.693 1.00 0.00 C ATOM 0 HA PRO A 32 22.892 32.300 17.418 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.455 34.316 15.626 1.00 0.00 H new ATOM 0 HB3 PRO A 32 22.441 34.676 17.010 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.448 35.167 16.700 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.235 36.269 17.320 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.774 34.725 19.000 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.142 35.202 19.424 1.00 0.00 H new HETATM 478 N NH2 A 33 25.914 31.833 16.744 1.00 0.00 N TER 481 NH2 A 33