USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 Set 1.1: A 11 THR OG1 : rot -52:sc= 0.911 USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.448 (180deg=0.0386) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= 0.767 (180deg=0.281) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc=-0.000535 (180deg=-0.0927) USER MOD Single : A 6 GLN : amide:sc= -0.458 K(o=-0.46,f=-5!) USER MOD Single : A 7 SER OG : rot 41:sc= 0.587 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -130:sc= -0.072 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -64:sc= 1.11 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.778 -1.233 8.339 1.00 0.00 N ATOM 2 CA CYS A 1 10.430 -0.703 7.988 1.00 0.00 C ATOM 3 C CYS A 1 10.572 0.520 7.061 1.00 0.00 C ATOM 4 O CYS A 1 11.673 0.902 6.716 1.00 0.00 O ATOM 5 CB CYS A 1 9.693 -0.315 9.284 1.00 0.00 C ATOM 6 SG CYS A 1 10.604 0.575 10.571 1.00 0.00 S ATOM 0 H1 CYS A 1 11.746 -2.272 8.367 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.468 -0.927 7.624 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.062 -0.870 9.271 1.00 0.00 H new ATOM 0 HA CYS A 1 9.857 -1.466 7.462 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.834 0.295 9.005 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.303 -1.230 9.729 1.00 0.00 H new ATOM 13 N LYS A 2 9.454 1.096 6.686 1.00 0.00 N ATOM 14 CA LYS A 2 9.467 2.290 5.782 1.00 0.00 C ATOM 15 C LYS A 2 9.229 3.571 6.584 1.00 0.00 C ATOM 16 O LYS A 2 8.519 3.568 7.569 1.00 0.00 O ATOM 17 CB LYS A 2 8.360 2.146 4.717 1.00 0.00 C ATOM 18 CG LYS A 2 8.543 0.844 3.899 1.00 0.00 C ATOM 19 CD LYS A 2 9.324 1.124 2.596 1.00 0.00 C ATOM 20 CE LYS A 2 9.135 -0.051 1.622 1.00 0.00 C ATOM 21 NZ LYS A 2 9.821 -1.265 2.148 1.00 0.00 N ATOM 0 H LYS A 2 8.525 0.787 6.971 1.00 0.00 H new ATOM 0 HA LYS A 2 10.442 2.349 5.298 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.383 2.141 5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.380 3.006 4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.076 0.105 4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.568 0.418 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.971 2.049 2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.383 1.261 2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.073 -0.254 1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.538 0.209 0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.137 -1.857 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.644 -0.980 2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.161 -1.807 2.742 1.00 0.00 H new ATOM 35 N LEU A 3 9.831 4.642 6.135 1.00 0.00 N ATOM 36 CA LEU A 3 9.683 5.955 6.824 1.00 0.00 C ATOM 37 C LEU A 3 8.249 6.495 6.636 1.00 0.00 C ATOM 38 O LEU A 3 7.537 6.062 5.751 1.00 0.00 O ATOM 39 CB LEU A 3 10.744 6.874 6.209 1.00 0.00 C ATOM 40 CG LEU A 3 10.848 8.213 6.984 1.00 0.00 C ATOM 41 CD1 LEU A 3 12.299 8.424 7.463 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.449 9.353 6.032 1.00 0.00 C ATOM 0 H LEU A 3 10.427 4.660 5.308 1.00 0.00 H new ATOM 0 HA LEU A 3 9.833 5.880 7.901 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.711 6.372 6.216 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.495 7.073 5.167 1.00 0.00 H new ATOM 0 HG LEU A 3 10.189 8.197 7.852 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.369 9.366 8.007 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.589 7.603 8.119 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.966 8.452 6.601 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.515 10.306 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.122 9.364 5.175 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.426 9.199 5.688 1.00 0.00 H new ATOM 54 N LYS A 4 7.859 7.423 7.477 1.00 0.00 N ATOM 55 CA LYS A 4 6.485 8.007 7.368 1.00 0.00 C ATOM 56 C LYS A 4 6.395 8.802 6.059 1.00 0.00 C ATOM 57 O LYS A 4 7.244 9.616 5.755 1.00 0.00 O ATOM 58 CB LYS A 4 6.236 8.924 8.587 1.00 0.00 C ATOM 59 CG LYS A 4 4.743 9.340 8.654 1.00 0.00 C ATOM 60 CD LYS A 4 3.837 8.108 8.959 1.00 0.00 C ATOM 61 CE LYS A 4 3.015 8.350 10.238 1.00 0.00 C ATOM 62 NZ LYS A 4 2.056 9.471 10.028 1.00 0.00 N ATOM 0 H LYS A 4 8.431 7.800 8.232 1.00 0.00 H new ATOM 0 HA LYS A 4 5.727 7.224 7.359 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.517 8.406 9.504 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.865 9.812 8.517 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.606 10.097 9.426 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.444 9.791 7.708 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.168 7.924 8.119 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.453 7.216 9.078 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.473 7.444 10.508 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.681 8.582 11.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.323 9.444 10.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.564 10.377 10.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.610 9.376 9.093 1.00 0.00 H new ATOM 76 N GLY A 5 5.348 8.526 5.329 1.00 0.00 N ATOM 77 CA GLY A 5 5.105 9.201 4.022 1.00 0.00 C ATOM 78 C GLY A 5 5.965 8.566 2.913 1.00 0.00 C ATOM 79 O GLY A 5 6.152 9.158 1.868 1.00 0.00 O ATOM 0 H GLY A 5 4.635 7.845 5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.050 9.126 3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.338 10.263 4.107 1.00 0.00 H new ATOM 83 N GLN A 6 6.462 7.382 3.177 1.00 0.00 N ATOM 84 CA GLN A 6 7.314 6.654 2.188 1.00 0.00 C ATOM 85 C GLN A 6 6.391 5.824 1.291 1.00 0.00 C ATOM 86 O GLN A 6 5.456 5.208 1.765 1.00 0.00 O ATOM 87 CB GLN A 6 8.291 5.752 2.957 1.00 0.00 C ATOM 88 CG GLN A 6 9.359 5.174 2.008 1.00 0.00 C ATOM 89 CD GLN A 6 10.623 4.863 2.819 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.857 3.744 3.231 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.464 5.827 3.073 1.00 0.00 N ATOM 0 H GLN A 6 6.310 6.881 4.053 1.00 0.00 H new ATOM 0 HA GLN A 6 7.890 7.343 1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.773 6.323 3.751 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.744 4.940 3.435 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.987 4.269 1.527 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.585 5.887 1.215 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.277 6.770 2.732 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.309 5.638 3.613 1.00 0.00 H new ATOM 100 N SER A 7 6.693 5.837 0.019 1.00 0.00 N ATOM 101 CA SER A 7 5.889 5.086 -0.983 1.00 0.00 C ATOM 102 C SER A 7 5.610 3.611 -0.647 1.00 0.00 C ATOM 103 O SER A 7 6.511 2.796 -0.581 1.00 0.00 O ATOM 104 CB SER A 7 6.610 5.177 -2.328 1.00 0.00 C ATOM 105 OG SER A 7 7.920 4.680 -2.084 1.00 0.00 O ATOM 0 H SER A 7 7.483 6.350 -0.373 1.00 0.00 H new ATOM 0 HA SER A 7 4.905 5.554 -0.997 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.100 4.586 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.640 6.205 -2.690 1.00 0.00 H new ATOM 0 HG SER A 7 7.868 3.893 -1.503 1.00 0.00 H new ATOM 111 N CYS A 8 4.346 3.336 -0.443 1.00 0.00 N ATOM 112 CA CYS A 8 3.885 1.953 -0.109 1.00 0.00 C ATOM 113 C CYS A 8 2.400 1.779 -0.385 1.00 0.00 C ATOM 114 O CYS A 8 1.639 2.726 -0.405 1.00 0.00 O ATOM 115 CB CYS A 8 4.150 1.648 1.354 1.00 0.00 C ATOM 116 SG CYS A 8 3.593 2.751 2.672 1.00 0.00 S ATOM 0 H CYS A 8 3.598 4.028 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 8 4.444 1.263 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.714 0.670 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.230 1.545 1.464 1.00 0.00 H new ATOM 121 N ARG A 9 2.054 0.537 -0.584 1.00 0.00 N ATOM 122 CA ARG A 9 0.633 0.169 -0.873 1.00 0.00 C ATOM 123 C ARG A 9 -0.200 0.382 0.393 1.00 0.00 C ATOM 124 O ARG A 9 0.256 0.075 1.475 1.00 0.00 O ATOM 125 CB ARG A 9 0.580 -1.312 -1.317 1.00 0.00 C ATOM 126 CG ARG A 9 0.655 -1.410 -2.859 1.00 0.00 C ATOM 127 CD ARG A 9 2.109 -1.204 -3.352 1.00 0.00 C ATOM 128 NE ARG A 9 2.071 -0.431 -4.634 1.00 0.00 N ATOM 129 CZ ARG A 9 2.029 0.879 -4.658 1.00 0.00 C ATOM 130 NH1 ARG A 9 2.022 1.570 -3.549 1.00 0.00 N ATOM 131 NH2 ARG A 9 1.997 1.468 -5.821 1.00 0.00 N ATOM 0 H ARG A 9 2.702 -0.251 -0.559 1.00 0.00 H new ATOM 0 HA ARG A 9 0.229 0.792 -1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.407 -1.863 -0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.341 -1.774 -0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.290 -2.384 -3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.004 -0.660 -3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.690 -0.667 -2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.597 -2.167 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 9 2.078 -0.941 -5.518 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.049 1.090 -2.649 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.989 2.589 -3.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.005 0.911 -6.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.964 2.486 -5.876 1.00 0.00 H new ATOM 145 N LYS A 10 -1.390 0.898 0.207 1.00 0.00 N ATOM 146 CA LYS A 10 -2.326 1.170 1.347 1.00 0.00 C ATOM 147 C LYS A 10 -2.388 0.035 2.384 1.00 0.00 C ATOM 148 O LYS A 10 -2.426 -1.130 2.035 1.00 0.00 O ATOM 149 CB LYS A 10 -3.744 1.418 0.784 1.00 0.00 C ATOM 150 CG LYS A 10 -4.093 0.376 -0.316 1.00 0.00 C ATOM 151 CD LYS A 10 -5.595 0.025 -0.271 1.00 0.00 C ATOM 152 CE LYS A 10 -6.437 1.232 -0.727 1.00 0.00 C ATOM 153 NZ LYS A 10 -7.877 0.853 -0.767 1.00 0.00 N ATOM 0 H LYS A 10 -1.762 1.149 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.940 2.047 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.475 1.361 1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.805 2.424 0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.836 0.775 -1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.498 -0.526 -0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.795 -0.831 -0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.878 -0.264 0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.290 2.069 -0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.111 1.564 -1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.442 1.670 -1.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.011 0.067 -1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.185 0.557 0.181 1.00 0.00 H new ATOM 167 N THR A 11 -2.390 0.447 3.629 1.00 0.00 N ATOM 168 CA THR A 11 -2.444 -0.470 4.813 1.00 0.00 C ATOM 169 C THR A 11 -1.578 -1.746 4.683 1.00 0.00 C ATOM 170 O THR A 11 -1.907 -2.784 5.223 1.00 0.00 O ATOM 171 CB THR A 11 -3.959 -0.815 5.055 1.00 0.00 C ATOM 172 OG1 THR A 11 -3.989 -1.522 6.288 1.00 0.00 O ATOM 173 CG2 THR A 11 -4.565 -1.793 4.016 1.00 0.00 C ATOM 0 H THR A 11 -2.354 1.434 3.884 1.00 0.00 H new ATOM 0 HA THR A 11 -2.007 0.044 5.669 1.00 0.00 H new ATOM 0 HB THR A 11 -4.524 0.116 5.011 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.344 -2.259 6.258 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.612 -1.977 4.257 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.493 -1.356 3.020 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.016 -2.735 4.040 1.00 0.00 H new ATOM 181 N SER A 12 -0.486 -1.635 3.967 1.00 0.00 N ATOM 182 CA SER A 12 0.427 -2.802 3.774 1.00 0.00 C ATOM 183 C SER A 12 1.300 -3.057 5.014 1.00 0.00 C ATOM 184 O SER A 12 2.104 -3.969 5.013 1.00 0.00 O ATOM 185 CB SER A 12 1.307 -2.515 2.561 1.00 0.00 C ATOM 186 OG SER A 12 0.420 -2.638 1.460 1.00 0.00 O ATOM 0 H SER A 12 -0.186 -0.777 3.504 1.00 0.00 H new ATOM 0 HA SER A 12 -0.170 -3.701 3.617 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.745 -1.518 2.612 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.133 -3.223 2.490 1.00 0.00 H new ATOM 0 HG SER A 12 0.817 -3.226 0.784 1.00 0.00 H new ATOM 192 N TYR A 13 1.114 -2.243 6.028 1.00 0.00 N ATOM 193 CA TYR A 13 1.888 -2.358 7.308 1.00 0.00 C ATOM 194 C TYR A 13 3.408 -2.336 7.059 1.00 0.00 C ATOM 195 O TYR A 13 4.190 -2.758 7.890 1.00 0.00 O ATOM 196 CB TYR A 13 1.469 -3.670 8.008 1.00 0.00 C ATOM 197 CG TYR A 13 -0.056 -3.683 8.203 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.652 -2.886 9.162 1.00 0.00 C ATOM 199 CD2 TYR A 13 -0.856 -4.490 7.415 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.021 -2.896 9.329 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.224 -4.498 7.584 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.817 -3.702 8.541 1.00 0.00 C ATOM 203 OH TYR A 13 -4.186 -3.708 8.706 1.00 0.00 O ATOM 0 H TYR A 13 0.437 -1.480 6.020 1.00 0.00 H new ATOM 0 HA TYR A 13 1.662 -1.501 7.943 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.777 -4.528 7.410 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.970 -3.756 8.972 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.041 -2.250 9.786 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.406 -5.119 6.661 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.474 -2.268 10.082 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.837 -5.133 6.961 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.590 -4.332 8.067 1.00 0.00 H new ATOM 213 N ASP A 14 3.770 -1.831 5.906 1.00 0.00 N ATOM 214 CA ASP A 14 5.206 -1.737 5.506 1.00 0.00 C ATOM 215 C ASP A 14 5.942 -0.612 6.246 1.00 0.00 C ATOM 216 O ASP A 14 7.155 -0.546 6.187 1.00 0.00 O ATOM 217 CB ASP A 14 5.291 -1.479 3.970 1.00 0.00 C ATOM 218 CG ASP A 14 6.331 -2.428 3.350 1.00 0.00 C ATOM 219 OD1 ASP A 14 7.500 -2.199 3.612 1.00 0.00 O ATOM 220 OD2 ASP A 14 5.897 -3.329 2.649 1.00 0.00 O ATOM 0 H ASP A 14 3.115 -1.473 5.211 1.00 0.00 H new ATOM 0 HA ASP A 14 5.687 -2.678 5.770 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.316 -1.638 3.509 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.569 -0.442 3.779 1.00 0.00 H new ATOM 225 N CYS A 15 5.195 0.229 6.918 1.00 0.00 N ATOM 226 CA CYS A 15 5.812 1.369 7.663 1.00 0.00 C ATOM 227 C CYS A 15 6.105 1.181 9.148 1.00 0.00 C ATOM 228 O CYS A 15 5.474 0.433 9.869 1.00 0.00 O ATOM 229 CB CYS A 15 4.905 2.580 7.494 1.00 0.00 C ATOM 230 SG CYS A 15 3.981 2.614 5.942 1.00 0.00 S ATOM 0 H CYS A 15 4.179 0.174 6.983 1.00 0.00 H new ATOM 0 HA CYS A 15 6.802 1.479 7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.198 2.607 8.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.511 3.484 7.561 1.00 0.00 H new ATOM 235 N CYS A 16 7.108 1.934 9.503 1.00 0.00 N ATOM 236 CA CYS A 16 7.665 2.011 10.880 1.00 0.00 C ATOM 237 C CYS A 16 6.589 2.455 11.870 1.00 0.00 C ATOM 238 O CYS A 16 6.288 1.793 12.843 1.00 0.00 O ATOM 239 CB CYS A 16 8.789 2.998 10.847 1.00 0.00 C ATOM 240 SG CYS A 16 10.352 2.515 10.072 1.00 0.00 S ATOM 0 H CYS A 16 7.595 2.540 8.843 1.00 0.00 H new ATOM 0 HA CYS A 16 8.021 1.034 11.206 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.429 3.891 10.336 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.006 3.286 11.876 1.00 0.00 H new ATOM 245 N SER A 17 6.058 3.599 11.534 1.00 0.00 N ATOM 246 CA SER A 17 4.981 4.249 12.343 1.00 0.00 C ATOM 247 C SER A 17 3.638 3.497 12.275 1.00 0.00 C ATOM 248 O SER A 17 2.678 3.935 12.880 1.00 0.00 O ATOM 249 CB SER A 17 4.786 5.690 11.831 1.00 0.00 C ATOM 250 OG SER A 17 6.077 6.278 11.916 1.00 0.00 O ATOM 0 H SER A 17 6.334 4.128 10.707 1.00 0.00 H new ATOM 0 HA SER A 17 5.297 4.235 13.386 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.413 5.700 10.807 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.062 6.232 12.439 1.00 0.00 H new ATOM 0 HG SER A 17 6.035 7.206 11.603 1.00 0.00 H new ATOM 256 N GLY A 18 3.601 2.401 11.554 1.00 0.00 N ATOM 257 CA GLY A 18 2.334 1.613 11.441 1.00 0.00 C ATOM 258 C GLY A 18 2.113 1.074 10.028 1.00 0.00 C ATOM 259 O GLY A 18 2.732 0.102 9.640 1.00 0.00 O ATOM 0 H GLY A 18 4.394 2.019 11.039 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.361 0.781 12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.490 2.242 11.724 1.00 0.00 H new ATOM 263 N SER A 19 1.233 1.723 9.302 1.00 0.00 N ATOM 264 CA SER A 19 0.930 1.286 7.904 1.00 0.00 C ATOM 265 C SER A 19 0.755 2.459 6.928 1.00 0.00 C ATOM 266 O SER A 19 1.021 3.604 7.242 1.00 0.00 O ATOM 267 CB SER A 19 -0.352 0.416 7.956 1.00 0.00 C ATOM 268 OG SER A 19 -1.433 1.326 8.112 1.00 0.00 O ATOM 0 H SER A 19 0.711 2.539 9.620 1.00 0.00 H new ATOM 0 HA SER A 19 1.778 0.718 7.522 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.463 -0.171 7.044 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.312 -0.289 8.786 1.00 0.00 H new ATOM 0 HG SER A 19 -2.277 0.829 8.150 1.00 0.00 H new ATOM 274 N CYS A 20 0.300 2.086 5.760 1.00 0.00 N ATOM 275 CA CYS A 20 0.051 3.044 4.645 1.00 0.00 C ATOM 276 C CYS A 20 -1.441 3.360 4.520 1.00 0.00 C ATOM 277 O CYS A 20 -2.239 2.912 5.321 1.00 0.00 O ATOM 278 CB CYS A 20 0.624 2.374 3.399 1.00 0.00 C ATOM 279 SG CYS A 20 2.250 1.633 3.685 1.00 0.00 S ATOM 0 H CYS A 20 0.083 1.117 5.527 1.00 0.00 H new ATOM 0 HA CYS A 20 0.528 4.010 4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.066 1.603 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.701 3.110 2.599 1.00 0.00 H new ATOM 284 N GLY A 21 -1.761 4.127 3.509 1.00 0.00 N ATOM 285 CA GLY A 21 -3.182 4.521 3.261 1.00 0.00 C ATOM 286 C GLY A 21 -3.264 5.892 2.583 1.00 0.00 C ATOM 287 O GLY A 21 -4.341 6.436 2.429 1.00 0.00 O ATOM 0 H GLY A 21 -1.091 4.501 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.666 3.772 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.726 4.546 4.205 1.00 0.00 H new ATOM 291 N ARG A 22 -2.122 6.409 2.197 1.00 0.00 N ATOM 292 CA ARG A 22 -2.063 7.743 1.518 1.00 0.00 C ATOM 293 C ARG A 22 -2.153 7.541 -0.009 1.00 0.00 C ATOM 294 O ARG A 22 -1.673 8.352 -0.776 1.00 0.00 O ATOM 295 CB ARG A 22 -0.737 8.423 1.906 1.00 0.00 C ATOM 296 CG ARG A 22 -0.793 8.949 3.366 1.00 0.00 C ATOM 297 CD ARG A 22 -0.802 10.493 3.368 1.00 0.00 C ATOM 298 NE ARG A 22 -2.191 10.963 3.056 1.00 0.00 N ATOM 299 CZ ARG A 22 -3.065 11.238 3.994 1.00 0.00 C ATOM 300 NH1 ARG A 22 -2.760 11.110 5.259 1.00 0.00 N ATOM 301 NH2 ARG A 22 -4.248 11.642 3.624 1.00 0.00 N ATOM 0 H ARG A 22 -1.216 5.957 2.325 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.895 8.375 1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.084 7.714 1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.534 9.249 1.225 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.686 8.571 3.864 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.066 8.581 3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.483 10.872 4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.098 10.876 2.630 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.466 11.073 2.080 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.829 10.792 5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.453 11.328 5.975 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.468 11.735 2.632 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.953 11.865 4.326 1.00 0.00 H new ATOM 315 N SER A 23 -2.773 6.442 -0.373 1.00 0.00 N ATOM 316 CA SER A 23 -2.996 6.019 -1.795 1.00 0.00 C ATOM 317 C SER A 23 -1.677 5.763 -2.538 1.00 0.00 C ATOM 318 O SER A 23 -1.545 6.026 -3.719 1.00 0.00 O ATOM 319 CB SER A 23 -3.858 7.124 -2.514 1.00 0.00 C ATOM 320 OG SER A 23 -2.985 8.155 -2.958 1.00 0.00 O ATOM 0 H SER A 23 -3.156 5.782 0.303 1.00 0.00 H new ATOM 0 HA SER A 23 -3.531 5.070 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.398 6.694 -3.358 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.605 7.527 -1.830 1.00 0.00 H new ATOM 0 HG SER A 23 -2.573 8.591 -2.183 1.00 0.00 H new ATOM 326 N GLY A 24 -0.741 5.239 -1.790 1.00 0.00 N ATOM 327 CA GLY A 24 0.610 4.918 -2.337 1.00 0.00 C ATOM 328 C GLY A 24 1.704 5.497 -1.437 1.00 0.00 C ATOM 329 O GLY A 24 2.815 5.683 -1.890 1.00 0.00 O ATOM 0 H GLY A 24 -0.860 5.016 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.730 3.837 -2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.707 5.324 -3.344 1.00 0.00 H new ATOM 333 N LYS A 25 1.362 5.766 -0.198 1.00 0.00 N ATOM 334 CA LYS A 25 2.359 6.337 0.771 1.00 0.00 C ATOM 335 C LYS A 25 2.055 5.918 2.229 1.00 0.00 C ATOM 336 O LYS A 25 0.936 5.562 2.549 1.00 0.00 O ATOM 337 CB LYS A 25 2.331 7.897 0.565 1.00 0.00 C ATOM 338 CG LYS A 25 2.649 8.679 1.830 1.00 0.00 C ATOM 339 CD LYS A 25 2.485 10.199 1.591 1.00 0.00 C ATOM 340 CE LYS A 25 3.669 10.763 0.769 1.00 0.00 C ATOM 341 NZ LYS A 25 3.152 11.515 -0.409 1.00 0.00 N ATOM 0 H LYS A 25 0.430 5.614 0.188 1.00 0.00 H new ATOM 0 HA LYS A 25 3.360 5.949 0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.048 8.167 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.346 8.191 0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.989 8.360 2.636 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.669 8.464 2.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.549 10.389 1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.423 10.717 2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.277 11.419 1.392 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.314 9.949 0.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.951 11.892 -0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.590 10.877 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.554 12.301 -0.084 1.00 0.00 H new ATOM 355 N CYS A 26 3.072 5.976 3.064 1.00 0.00 N ATOM 356 CA CYS A 26 2.911 5.597 4.505 1.00 0.00 C ATOM 357 C CYS A 26 2.130 6.642 5.311 1.00 0.00 C ATOM 358 O CYS A 26 2.415 7.823 5.282 1.00 0.00 O ATOM 359 CB CYS A 26 4.293 5.409 5.141 1.00 0.00 C ATOM 360 SG CYS A 26 5.106 3.835 4.798 1.00 0.00 S ATOM 0 H CYS A 26 4.013 6.272 2.804 1.00 0.00 H new ATOM 0 HA CYS A 26 2.340 4.669 4.529 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.943 6.214 4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.193 5.517 6.221 1.00 0.00 H new