USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=11 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 -41:sc= 0.964 USER MOD Set 1.2: A 13 TYR OH : rot 117:sc= 0.273 USER MOD Set 2.1: A 6 GLN : amide:sc= 0.0522 K(o=0.56,f=-2.3!) USER MOD Set 2.2: A 7 SER OG : rot 38:sc= 0.51 USER MOD Set 3.1: A 4 LYS NZ :NH3+ 155:sc= 0.476 (180deg=-1.59) USER MOD Set 3.2: A 19 SER OG : rot -120:sc=-0.00616 USER MOD Single : A 1 CYS N :NH3+ -139:sc= 0.384 (180deg=0.0229) USER MOD Single : A 2 LYS NZ :NH3+ -115:sc= -0.52 (180deg=-0.89) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -102:sc= 0.848 USER MOD Single : A 17 SER OG : rot -40:sc= 0.171 USER MOD Single : A 23 SER OG : rot -21:sc= 0.947 USER MOD Single : A 25 LYS NZ :NH3+ -177:sc= -1.14 (180deg=-1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.838 -1.038 7.469 1.00 0.00 N ATOM 2 CA CYS A 1 10.463 -0.526 7.207 1.00 0.00 C ATOM 3 C CYS A 1 10.526 0.801 6.431 1.00 0.00 C ATOM 4 O CYS A 1 11.601 1.311 6.175 1.00 0.00 O ATOM 5 CB CYS A 1 9.741 -0.329 8.547 1.00 0.00 C ATOM 6 SG CYS A 1 10.619 0.454 9.925 1.00 0.00 S ATOM 0 H1 CYS A 1 11.858 -2.068 7.324 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.508 -0.583 6.816 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.108 -0.821 8.449 1.00 0.00 H new ATOM 0 HA CYS A 1 9.914 -1.247 6.601 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.846 0.261 8.352 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.408 -1.310 8.886 1.00 0.00 H new ATOM 13 N LYS A 2 9.376 1.326 6.080 1.00 0.00 N ATOM 14 CA LYS A 2 9.322 2.618 5.314 1.00 0.00 C ATOM 15 C LYS A 2 9.102 3.811 6.253 1.00 0.00 C ATOM 16 O LYS A 2 8.330 3.733 7.190 1.00 0.00 O ATOM 17 CB LYS A 2 8.164 2.572 4.275 1.00 0.00 C ATOM 18 CG LYS A 2 7.946 1.150 3.711 1.00 0.00 C ATOM 19 CD LYS A 2 9.140 0.728 2.831 1.00 0.00 C ATOM 20 CE LYS A 2 8.901 -0.694 2.289 1.00 0.00 C ATOM 21 NZ LYS A 2 8.763 -1.668 3.415 1.00 0.00 N ATOM 0 H LYS A 2 8.467 0.915 6.291 1.00 0.00 H new ATOM 0 HA LYS A 2 10.277 2.743 4.804 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.244 2.921 4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.385 3.257 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.823 0.442 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.027 1.122 3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.262 1.428 2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.062 0.757 3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.000 -0.709 1.675 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.730 -0.988 1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.554 -2.343 3.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.775 -1.156 4.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.865 -2.183 3.320 1.00 0.00 H new ATOM 35 N LEU A 3 9.790 4.887 5.971 1.00 0.00 N ATOM 36 CA LEU A 3 9.678 6.128 6.798 1.00 0.00 C ATOM 37 C LEU A 3 8.276 6.752 6.662 1.00 0.00 C ATOM 38 O LEU A 3 7.457 6.289 5.891 1.00 0.00 O ATOM 39 CB LEU A 3 10.778 7.095 6.310 1.00 0.00 C ATOM 40 CG LEU A 3 11.238 8.090 7.407 1.00 0.00 C ATOM 41 CD1 LEU A 3 11.842 7.342 8.620 1.00 0.00 C ATOM 42 CD2 LEU A 3 12.320 8.988 6.784 1.00 0.00 C ATOM 0 H LEU A 3 10.438 4.960 5.187 1.00 0.00 H new ATOM 0 HA LEU A 3 9.814 5.905 7.856 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.637 6.517 5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.408 7.655 5.451 1.00 0.00 H new ATOM 0 HG LEU A 3 10.384 8.669 7.759 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.156 8.064 9.373 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.092 6.675 9.046 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.704 6.759 8.295 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.670 9.704 7.527 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.156 8.373 6.451 1.00 0.00 H new ATOM 0 HD23 LEU A 3 11.902 9.524 5.932 1.00 0.00 H new ATOM 54 N LYS A 4 8.036 7.793 7.420 1.00 0.00 N ATOM 55 CA LYS A 4 6.708 8.474 7.359 1.00 0.00 C ATOM 56 C LYS A 4 6.576 9.164 5.998 1.00 0.00 C ATOM 57 O LYS A 4 7.446 9.891 5.560 1.00 0.00 O ATOM 58 CB LYS A 4 6.626 9.502 8.505 1.00 0.00 C ATOM 59 CG LYS A 4 5.156 9.933 8.730 1.00 0.00 C ATOM 60 CD LYS A 4 4.416 8.871 9.583 1.00 0.00 C ATOM 61 CE LYS A 4 2.977 9.347 9.854 1.00 0.00 C ATOM 62 NZ LYS A 4 2.165 9.255 8.608 1.00 0.00 N ATOM 0 H LYS A 4 8.702 8.200 8.077 1.00 0.00 H new ATOM 0 HA LYS A 4 5.895 7.757 7.472 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.031 9.070 9.421 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.236 10.373 8.267 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.125 10.900 9.232 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.653 10.055 7.771 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.402 7.914 9.061 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.942 8.713 10.524 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.526 8.738 10.637 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.988 10.375 10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.159 9.159 8.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.301 10.116 8.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.467 8.426 8.057 1.00 0.00 H new ATOM 76 N GLY A 5 5.458 8.886 5.387 1.00 0.00 N ATOM 77 CA GLY A 5 5.118 9.442 4.049 1.00 0.00 C ATOM 78 C GLY A 5 5.985 8.808 2.946 1.00 0.00 C ATOM 79 O GLY A 5 6.145 9.374 1.882 1.00 0.00 O ATOM 0 H GLY A 5 4.741 8.274 5.776 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.064 9.263 3.835 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.263 10.522 4.054 1.00 0.00 H new ATOM 83 N GLN A 6 6.512 7.646 3.246 1.00 0.00 N ATOM 84 CA GLN A 6 7.385 6.890 2.296 1.00 0.00 C ATOM 85 C GLN A 6 6.559 5.900 1.463 1.00 0.00 C ATOM 86 O GLN A 6 5.419 5.613 1.778 1.00 0.00 O ATOM 87 CB GLN A 6 8.455 6.157 3.141 1.00 0.00 C ATOM 88 CG GLN A 6 9.547 5.480 2.286 1.00 0.00 C ATOM 89 CD GLN A 6 10.238 6.508 1.381 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.066 6.514 0.179 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.027 7.395 1.925 1.00 0.00 N ATOM 0 H GLN A 6 6.367 7.176 4.140 1.00 0.00 H new ATOM 0 HA GLN A 6 7.862 7.569 1.589 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.924 6.870 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.967 5.403 3.759 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.283 5.006 2.935 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.104 4.692 1.678 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.175 7.395 2.934 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.495 8.088 1.341 1.00 0.00 H new ATOM 100 N SER A 7 7.183 5.416 0.420 1.00 0.00 N ATOM 101 CA SER A 7 6.539 4.443 -0.501 1.00 0.00 C ATOM 102 C SER A 7 6.138 3.147 0.227 1.00 0.00 C ATOM 103 O SER A 7 6.968 2.436 0.764 1.00 0.00 O ATOM 104 CB SER A 7 7.525 4.139 -1.636 1.00 0.00 C ATOM 105 OG SER A 7 8.734 3.761 -0.991 1.00 0.00 O ATOM 0 H SER A 7 8.139 5.665 0.165 1.00 0.00 H new ATOM 0 HA SER A 7 5.621 4.877 -0.898 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.154 3.339 -2.276 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.674 5.012 -2.272 1.00 0.00 H new ATOM 0 HG SER A 7 8.527 3.234 -0.191 1.00 0.00 H new ATOM 111 N CYS A 8 4.856 2.908 0.209 1.00 0.00 N ATOM 112 CA CYS A 8 4.253 1.701 0.856 1.00 0.00 C ATOM 113 C CYS A 8 2.936 1.369 0.131 1.00 0.00 C ATOM 114 O CYS A 8 2.673 1.877 -0.942 1.00 0.00 O ATOM 115 CB CYS A 8 3.986 2.032 2.319 1.00 0.00 C ATOM 116 SG CYS A 8 2.815 3.390 2.560 1.00 0.00 S ATOM 0 H CYS A 8 4.176 3.519 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 8 4.921 0.841 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.604 1.142 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.929 2.288 2.802 1.00 0.00 H new ATOM 121 N ARG A 9 2.156 0.522 0.752 1.00 0.00 N ATOM 122 CA ARG A 9 0.837 0.098 0.184 1.00 0.00 C ATOM 123 C ARG A 9 -0.167 -0.007 1.340 1.00 0.00 C ATOM 124 O ARG A 9 0.190 -0.421 2.427 1.00 0.00 O ATOM 125 CB ARG A 9 0.997 -1.267 -0.511 1.00 0.00 C ATOM 126 CG ARG A 9 1.666 -1.077 -1.895 1.00 0.00 C ATOM 127 CD ARG A 9 1.252 -2.218 -2.840 1.00 0.00 C ATOM 128 NE ARG A 9 1.688 -3.518 -2.244 1.00 0.00 N ATOM 129 CZ ARG A 9 1.460 -4.657 -2.851 1.00 0.00 C ATOM 130 NH1 ARG A 9 0.841 -4.684 -4.002 1.00 0.00 N ATOM 131 NH2 ARG A 9 1.866 -5.754 -2.274 1.00 0.00 N ATOM 0 H ARG A 9 2.382 0.096 1.651 1.00 0.00 H new ATOM 0 HA ARG A 9 0.481 0.821 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.601 -1.931 0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.023 -1.741 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.374 -0.117 -2.321 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.750 -1.060 -1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.172 -2.213 -2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.708 -2.080 -3.821 1.00 0.00 H new ATOM 0 HE ARG A 9 2.173 -3.518 -1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.531 -3.814 -4.435 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.668 -5.575 -4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.346 -5.710 -1.375 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.703 -6.656 -2.722 1.00 0.00 H new ATOM 145 N LYS A 10 -1.394 0.374 1.073 1.00 0.00 N ATOM 146 CA LYS A 10 -2.466 0.318 2.120 1.00 0.00 C ATOM 147 C LYS A 10 -2.583 -1.084 2.737 1.00 0.00 C ATOM 148 O LYS A 10 -2.409 -2.075 2.053 1.00 0.00 O ATOM 149 CB LYS A 10 -3.819 0.724 1.485 1.00 0.00 C ATOM 150 CG LYS A 10 -4.069 -0.042 0.155 1.00 0.00 C ATOM 151 CD LYS A 10 -5.560 0.054 -0.234 1.00 0.00 C ATOM 152 CE LYS A 10 -5.887 1.464 -0.759 1.00 0.00 C ATOM 153 NZ LYS A 10 -7.302 1.509 -1.224 1.00 0.00 N ATOM 0 H LYS A 10 -1.702 0.725 0.166 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.201 1.011 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.629 0.517 2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.828 1.798 1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.450 0.377 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.780 -1.087 0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.792 -0.688 -0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.184 -0.173 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.729 2.202 0.028 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.216 1.723 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.521 2.462 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.439 0.816 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.935 1.280 -0.431 1.00 0.00 H new ATOM 167 N THR A 11 -2.871 -1.096 4.017 1.00 0.00 N ATOM 168 CA THR A 11 -3.030 -2.354 4.823 1.00 0.00 C ATOM 169 C THR A 11 -1.886 -3.377 4.623 1.00 0.00 C ATOM 170 O THR A 11 -2.007 -4.530 4.994 1.00 0.00 O ATOM 171 CB THR A 11 -4.429 -2.983 4.464 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.647 -3.953 5.479 1.00 0.00 O ATOM 173 CG2 THR A 11 -4.471 -3.790 3.144 1.00 0.00 C ATOM 0 H THR A 11 -3.009 -0.245 4.562 1.00 0.00 H new ATOM 0 HA THR A 11 -2.979 -2.090 5.879 1.00 0.00 H new ATOM 0 HB THR A 11 -5.146 -2.167 4.373 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.812 -4.434 5.656 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.477 -4.181 2.988 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.201 -3.140 2.312 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.765 -4.618 3.201 1.00 0.00 H new ATOM 181 N SER A 12 -0.807 -2.913 4.044 1.00 0.00 N ATOM 182 CA SER A 12 0.383 -3.781 3.785 1.00 0.00 C ATOM 183 C SER A 12 1.344 -3.661 4.979 1.00 0.00 C ATOM 184 O SER A 12 2.232 -4.476 5.148 1.00 0.00 O ATOM 185 CB SER A 12 1.051 -3.303 2.486 1.00 0.00 C ATOM 186 OG SER A 12 1.717 -4.455 1.988 1.00 0.00 O ATOM 0 H SER A 12 -0.699 -1.948 3.733 1.00 0.00 H new ATOM 0 HA SER A 12 0.098 -4.827 3.672 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.315 -2.931 1.774 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.751 -2.489 2.675 1.00 0.00 H new ATOM 0 HG SER A 12 2.675 -4.390 2.186 1.00 0.00 H new ATOM 192 N TYR A 13 1.115 -2.632 5.763 1.00 0.00 N ATOM 193 CA TYR A 13 1.923 -2.325 6.985 1.00 0.00 C ATOM 194 C TYR A 13 3.440 -2.352 6.735 1.00 0.00 C ATOM 195 O TYR A 13 4.221 -2.729 7.588 1.00 0.00 O ATOM 196 CB TYR A 13 1.502 -3.347 8.070 1.00 0.00 C ATOM 197 CG TYR A 13 -0.037 -3.359 8.177 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.727 -2.222 8.554 1.00 0.00 C ATOM 199 CD2 TYR A 13 -0.753 -4.505 7.891 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.103 -2.233 8.642 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.130 -4.515 7.980 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.815 -3.378 8.355 1.00 0.00 C ATOM 203 OH TYR A 13 -4.193 -3.383 8.441 1.00 0.00 O ATOM 0 H TYR A 13 0.364 -1.963 5.594 1.00 0.00 H new ATOM 0 HA TYR A 13 1.721 -1.304 7.307 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.870 -4.341 7.814 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.944 -3.081 9.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.183 -1.317 8.782 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.230 -5.402 7.595 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.628 -1.337 8.938 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.675 -5.420 7.754 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.575 -3.556 7.555 1.00 0.00 H new ATOM 213 N ASP A 14 3.793 -1.939 5.546 1.00 0.00 N ATOM 214 CA ASP A 14 5.227 -1.893 5.125 1.00 0.00 C ATOM 215 C ASP A 14 5.973 -0.807 5.911 1.00 0.00 C ATOM 216 O ASP A 14 7.134 -0.965 6.243 1.00 0.00 O ATOM 217 CB ASP A 14 5.266 -1.600 3.614 1.00 0.00 C ATOM 218 CG ASP A 14 5.267 -2.932 2.846 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.233 -3.579 2.888 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.301 -3.227 2.267 1.00 0.00 O ATOM 0 H ASP A 14 3.134 -1.625 4.833 1.00 0.00 H new ATOM 0 HA ASP A 14 5.718 -2.844 5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.404 -0.999 3.325 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.156 -1.021 3.365 1.00 0.00 H new ATOM 225 N CYS A 15 5.269 0.262 6.187 1.00 0.00 N ATOM 226 CA CYS A 15 5.875 1.394 6.946 1.00 0.00 C ATOM 227 C CYS A 15 6.129 1.032 8.404 1.00 0.00 C ATOM 228 O CYS A 15 5.472 0.185 8.978 1.00 0.00 O ATOM 229 CB CYS A 15 4.950 2.610 6.911 1.00 0.00 C ATOM 230 SG CYS A 15 4.011 2.882 5.394 1.00 0.00 S ATOM 0 H CYS A 15 4.295 0.398 5.917 1.00 0.00 H new ATOM 0 HA CYS A 15 6.827 1.620 6.467 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.243 2.522 7.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.552 3.499 7.101 1.00 0.00 H new ATOM 235 N CYS A 16 7.098 1.726 8.933 1.00 0.00 N ATOM 236 CA CYS A 16 7.536 1.562 10.344 1.00 0.00 C ATOM 237 C CYS A 16 6.322 1.746 11.248 1.00 0.00 C ATOM 238 O CYS A 16 5.917 0.868 11.986 1.00 0.00 O ATOM 239 CB CYS A 16 8.582 2.602 10.590 1.00 0.00 C ATOM 240 SG CYS A 16 10.168 2.414 9.737 1.00 0.00 S ATOM 0 H CYS A 16 7.626 2.431 8.419 1.00 0.00 H new ATOM 0 HA CYS A 16 7.953 0.576 10.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.165 3.570 10.314 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.779 2.634 11.662 1.00 0.00 H new ATOM 245 N SER A 17 5.800 2.933 11.116 1.00 0.00 N ATOM 246 CA SER A 17 4.595 3.362 11.888 1.00 0.00 C ATOM 247 C SER A 17 3.322 2.693 11.328 1.00 0.00 C ATOM 248 O SER A 17 2.280 2.753 11.951 1.00 0.00 O ATOM 249 CB SER A 17 4.483 4.896 11.790 1.00 0.00 C ATOM 250 OG SER A 17 3.479 5.246 12.732 1.00 0.00 O ATOM 0 H SER A 17 6.168 3.646 10.487 1.00 0.00 H new ATOM 0 HA SER A 17 4.696 3.059 12.930 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.432 5.378 12.025 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.207 5.209 10.783 1.00 0.00 H new ATOM 0 HG SER A 17 2.755 4.586 12.699 1.00 0.00 H new ATOM 256 N GLY A 18 3.442 2.077 10.173 1.00 0.00 N ATOM 257 CA GLY A 18 2.268 1.394 9.534 1.00 0.00 C ATOM 258 C GLY A 18 1.148 2.401 9.219 1.00 0.00 C ATOM 259 O GLY A 18 -0.014 2.050 9.157 1.00 0.00 O ATOM 0 H GLY A 18 4.311 2.018 9.641 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.586 0.899 8.616 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.888 0.618 10.199 1.00 0.00 H new ATOM 263 N SER A 19 1.559 3.630 9.031 1.00 0.00 N ATOM 264 CA SER A 19 0.624 4.758 8.718 1.00 0.00 C ATOM 265 C SER A 19 0.021 4.697 7.305 1.00 0.00 C ATOM 266 O SER A 19 -0.941 5.385 7.021 1.00 0.00 O ATOM 267 CB SER A 19 1.396 6.071 8.875 1.00 0.00 C ATOM 268 OG SER A 19 0.855 6.686 10.035 1.00 0.00 O ATOM 0 H SER A 19 2.539 3.908 9.083 1.00 0.00 H new ATOM 0 HA SER A 19 -0.215 4.684 9.410 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.465 5.888 8.989 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.273 6.707 7.999 1.00 0.00 H new ATOM 0 HG SER A 19 0.477 7.558 9.797 1.00 0.00 H new ATOM 274 N CYS A 20 0.614 3.881 6.474 1.00 0.00 N ATOM 275 CA CYS A 20 0.148 3.711 5.060 1.00 0.00 C ATOM 276 C CYS A 20 -1.359 3.719 4.806 1.00 0.00 C ATOM 277 O CYS A 20 -2.147 3.210 5.580 1.00 0.00 O ATOM 278 CB CYS A 20 0.712 2.405 4.486 1.00 0.00 C ATOM 279 SG CYS A 20 1.011 2.494 2.705 1.00 0.00 S ATOM 0 H CYS A 20 1.422 3.310 6.720 1.00 0.00 H new ATOM 0 HA CYS A 20 0.524 4.607 4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.645 2.163 4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.016 1.592 4.693 1.00 0.00 H new ATOM 284 N GLY A 21 -1.677 4.320 3.687 1.00 0.00 N ATOM 285 CA GLY A 21 -3.095 4.453 3.228 1.00 0.00 C ATOM 286 C GLY A 21 -3.303 5.836 2.592 1.00 0.00 C ATOM 287 O GLY A 21 -4.420 6.235 2.327 1.00 0.00 O ATOM 0 H GLY A 21 -0.993 4.736 3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.329 3.671 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.774 4.323 4.070 1.00 0.00 H new ATOM 291 N ARG A 22 -2.205 6.519 2.369 1.00 0.00 N ATOM 292 CA ARG A 22 -2.216 7.883 1.758 1.00 0.00 C ATOM 293 C ARG A 22 -1.980 7.742 0.246 1.00 0.00 C ATOM 294 O ARG A 22 -1.342 8.567 -0.376 1.00 0.00 O ATOM 295 CB ARG A 22 -1.104 8.717 2.456 1.00 0.00 C ATOM 296 CG ARG A 22 -1.713 9.540 3.614 1.00 0.00 C ATOM 297 CD ARG A 22 -2.271 8.611 4.709 1.00 0.00 C ATOM 298 NE ARG A 22 -2.660 9.464 5.874 1.00 0.00 N ATOM 299 CZ ARG A 22 -2.977 8.941 7.033 1.00 0.00 C ATOM 300 NH1 ARG A 22 -2.961 7.646 7.208 1.00 0.00 N ATOM 301 NH2 ARG A 22 -3.309 9.755 7.996 1.00 0.00 N ATOM 0 H ARG A 22 -1.272 6.173 2.594 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.170 8.393 1.896 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.327 8.055 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.630 9.383 1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.953 10.196 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.509 10.180 3.233 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.132 8.056 4.337 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.522 7.877 5.006 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.679 10.478 5.764 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.700 7.030 6.438 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.210 7.251 8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.316 10.762 7.833 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.562 9.385 8.912 1.00 0.00 H new ATOM 315 N SER A 23 -2.527 6.663 -0.259 1.00 0.00 N ATOM 316 CA SER A 23 -2.467 6.260 -1.702 1.00 0.00 C ATOM 317 C SER A 23 -1.025 6.006 -2.173 1.00 0.00 C ATOM 318 O SER A 23 -0.477 6.676 -3.027 1.00 0.00 O ATOM 319 CB SER A 23 -3.188 7.383 -2.563 1.00 0.00 C ATOM 320 OG SER A 23 -2.324 8.499 -2.738 1.00 0.00 O ATOM 0 H SER A 23 -3.049 6.000 0.314 1.00 0.00 H new ATOM 0 HA SER A 23 -2.986 5.311 -1.835 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.474 6.979 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.106 7.699 -2.067 1.00 0.00 H new ATOM 0 HG SER A 23 -1.632 8.489 -2.044 1.00 0.00 H new ATOM 326 N GLY A 24 -0.457 4.997 -1.561 1.00 0.00 N ATOM 327 CA GLY A 24 0.944 4.583 -1.872 1.00 0.00 C ATOM 328 C GLY A 24 1.958 5.274 -0.954 1.00 0.00 C ATOM 329 O GLY A 24 3.145 5.049 -1.084 1.00 0.00 O ATOM 0 H GLY A 24 -0.915 4.433 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.036 3.502 -1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.172 4.822 -2.911 1.00 0.00 H new ATOM 333 N LYS A 25 1.461 6.092 -0.057 1.00 0.00 N ATOM 334 CA LYS A 25 2.346 6.828 0.898 1.00 0.00 C ATOM 335 C LYS A 25 2.034 6.387 2.338 1.00 0.00 C ATOM 336 O LYS A 25 0.940 5.930 2.628 1.00 0.00 O ATOM 337 CB LYS A 25 2.102 8.350 0.668 1.00 0.00 C ATOM 338 CG LYS A 25 2.348 9.182 1.920 1.00 0.00 C ATOM 339 CD LYS A 25 2.221 10.696 1.621 1.00 0.00 C ATOM 340 CE LYS A 25 1.629 11.440 2.840 1.00 0.00 C ATOM 341 NZ LYS A 25 2.295 11.014 4.107 1.00 0.00 N ATOM 0 H LYS A 25 0.465 6.283 0.054 1.00 0.00 H new ATOM 0 HA LYS A 25 3.401 6.609 0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.755 8.702 -0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.076 8.502 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.633 8.900 2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.342 8.968 2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.200 11.108 1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.584 10.849 0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.749 12.515 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.559 11.244 2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.844 11.491 4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.203 9.984 4.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.302 11.270 4.073 1.00 0.00 H new ATOM 355 N CYS A 26 3.025 6.547 3.186 1.00 0.00 N ATOM 356 CA CYS A 26 2.875 6.162 4.620 1.00 0.00 C ATOM 357 C CYS A 26 2.201 7.281 5.427 1.00 0.00 C ATOM 358 O CYS A 26 2.828 8.051 6.127 1.00 0.00 O ATOM 359 CB CYS A 26 4.272 5.838 5.150 1.00 0.00 C ATOM 360 SG CYS A 26 5.049 4.351 4.482 1.00 0.00 S ATOM 0 H CYS A 26 3.937 6.931 2.940 1.00 0.00 H new ATOM 0 HA CYS A 26 2.228 5.291 4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.923 6.688 4.944 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.213 5.737 6.234 1.00 0.00 H new