USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot 36:sc= 0.222 USER MOD Set 1.2: A 34 CYS SG : rot -94:sc= 1.62! USER MOD Set 1.3: A 38 TYR OH : rot -119:sc= 0.133 USER MOD Set 1.4: A 43 CYS SG : rot -85:sc= 0.95! USER MOD Set 2.1: A 8 CYS SG : rot -157:sc= 0.00311 USER MOD Set 2.2: A 15 TYR OH : rot 97:sc= -1.44! USER MOD Set 2.3: A 21 CYS SG : rot 27:sc= 1.72 USER MOD Single : A 6 SER OG : rot -130:sc= -0.451 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -113:sc= -0.743 (180deg=-3.24!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.783 (180deg=-0.943) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 85:sc= 0.287 USER MOD Single : A 31 SER OG : rot 38:sc= -1.17! USER MOD Single : A 32 CYS SG : rot 38:sc= 0.327 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.439 12.788 -4.272 1.00 0.00 N ATOM 74 CA PHE A 5 -1.302 12.455 -3.102 1.00 0.00 C ATOM 75 C PHE A 5 -0.440 12.264 -1.851 1.00 0.00 C ATOM 76 O PHE A 5 0.642 12.807 -1.744 1.00 0.00 O ATOM 77 CB PHE A 5 -2.000 11.148 -3.481 1.00 0.00 C ATOM 78 CG PHE A 5 -2.737 11.333 -4.786 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.833 12.200 -4.855 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.323 10.637 -5.928 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.516 12.371 -6.064 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.005 10.808 -7.138 1.00 0.00 C ATOM 83 CZ PHE A 5 -4.102 11.675 -7.206 1.00 0.00 C ATOM 0 HA PHE A 5 -2.018 13.245 -2.877 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.268 10.346 -3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.696 10.854 -2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.152 12.738 -3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.477 9.968 -5.875 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.362 13.040 -6.116 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.685 10.271 -8.019 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.629 11.807 -8.139 1.00 0.00 H new ATOM 93 N SER A 6 -0.909 11.500 -0.903 1.00 0.00 N ATOM 94 CA SER A 6 -0.113 11.281 0.339 1.00 0.00 C ATOM 95 C SER A 6 0.202 9.794 0.516 1.00 0.00 C ATOM 96 O SER A 6 -0.675 8.952 0.470 1.00 0.00 O ATOM 97 CB SER A 6 -1.007 11.778 1.474 1.00 0.00 C ATOM 98 OG SER A 6 -1.788 12.873 1.013 1.00 0.00 O ATOM 0 H SER A 6 -1.808 11.018 -0.934 1.00 0.00 H new ATOM 0 HA SER A 6 0.843 11.804 0.312 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.656 10.974 1.820 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.398 12.084 2.325 1.00 0.00 H new ATOM 0 HG SER A 6 -1.715 13.617 1.647 1.00 0.00 H new ATOM 104 N ARG A 7 1.448 9.464 0.722 1.00 0.00 N ATOM 105 CA ARG A 7 1.821 8.032 0.908 1.00 0.00 C ATOM 106 C ARG A 7 1.595 7.616 2.364 1.00 0.00 C ATOM 107 O ARG A 7 1.840 8.375 3.281 1.00 0.00 O ATOM 108 CB ARG A 7 3.308 7.962 0.555 1.00 0.00 C ATOM 109 CG ARG A 7 3.558 6.771 -0.372 1.00 0.00 C ATOM 110 CD ARG A 7 5.022 6.337 -0.261 1.00 0.00 C ATOM 111 NE ARG A 7 5.810 7.551 -0.614 1.00 0.00 N ATOM 112 CZ ARG A 7 6.405 7.629 -1.773 1.00 0.00 C ATOM 113 NH1 ARG A 7 5.728 7.423 -2.870 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.677 7.913 -1.836 1.00 0.00 N ATOM 0 H ARG A 7 2.224 10.124 0.770 1.00 0.00 H new ATOM 0 HA ARG A 7 1.224 7.363 0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.621 8.886 0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.904 7.861 1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.901 5.944 -0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.325 7.043 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.257 5.993 0.746 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.242 5.512 -0.939 1.00 0.00 H new ATOM 0 HE ARG A 7 5.885 8.321 0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.734 7.201 -2.822 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.193 7.484 -3.776 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.207 8.074 -0.979 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.142 7.974 -2.742 1.00 0.00 H new ATOM 128 N CYS A 8 1.127 6.418 2.585 1.00 0.00 N ATOM 129 CA CYS A 8 0.884 5.960 3.984 1.00 0.00 C ATOM 130 C CYS A 8 2.181 5.419 4.596 1.00 0.00 C ATOM 131 O CYS A 8 2.851 4.598 4.002 1.00 0.00 O ATOM 132 CB CYS A 8 -0.155 4.846 3.861 1.00 0.00 C ATOM 133 SG CYS A 8 -1.684 5.354 4.685 1.00 0.00 S ATOM 0 H CYS A 8 0.903 5.737 1.859 1.00 0.00 H new ATOM 0 HA CYS A 8 0.541 6.768 4.630 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.350 4.630 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.225 3.928 4.310 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.372 4.300 5.011 1.00 0.00 H new ATOM 138 N PRO A 9 2.489 5.899 5.772 1.00 0.00 N ATOM 139 CA PRO A 9 3.718 5.457 6.476 1.00 0.00 C ATOM 140 C PRO A 9 3.541 4.032 7.010 1.00 0.00 C ATOM 141 O PRO A 9 2.436 3.565 7.205 1.00 0.00 O ATOM 142 CB PRO A 9 3.852 6.455 7.622 1.00 0.00 C ATOM 143 CG PRO A 9 2.464 6.960 7.863 1.00 0.00 C ATOM 144 CD PRO A 9 1.731 6.888 6.548 1.00 0.00 C ATOM 0 HA PRO A 9 4.598 5.434 5.833 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.259 5.979 8.514 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.528 7.269 7.359 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.960 6.356 8.618 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.486 7.984 8.236 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.695 6.579 6.685 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.711 7.857 6.049 1.00 0.00 H new ATOM 152 N LYS A 10 4.620 3.336 7.243 1.00 0.00 N ATOM 153 CA LYS A 10 4.511 1.942 7.761 1.00 0.00 C ATOM 154 C LYS A 10 3.885 1.940 9.158 1.00 0.00 C ATOM 155 O LYS A 10 3.405 0.929 9.633 1.00 0.00 O ATOM 156 CB LYS A 10 5.949 1.426 7.819 1.00 0.00 C ATOM 157 CG LYS A 10 6.321 0.798 6.474 1.00 0.00 C ATOM 158 CD LYS A 10 6.536 -0.705 6.655 1.00 0.00 C ATOM 159 CE LYS A 10 7.983 -1.062 6.305 1.00 0.00 C ATOM 160 NZ LYS A 10 7.880 -2.220 5.375 1.00 0.00 N ATOM 0 H LYS A 10 5.572 3.672 7.097 1.00 0.00 H new ATOM 0 HA LYS A 10 3.878 1.318 7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.631 2.244 8.051 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.051 0.690 8.617 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.530 0.978 5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.227 1.261 6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.318 -0.993 7.684 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.849 -1.260 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.494 -0.222 5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.552 -1.322 7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.833 -2.522 5.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.395 -3.007 5.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.339 -1.941 4.532 1.00 0.00 H new ATOM 174 N GLN A 11 3.888 3.063 9.822 1.00 0.00 N ATOM 175 CA GLN A 11 3.296 3.124 11.188 1.00 0.00 C ATOM 176 C GLN A 11 1.787 2.868 11.124 1.00 0.00 C ATOM 177 O GLN A 11 1.163 2.530 12.110 1.00 0.00 O ATOM 178 CB GLN A 11 3.580 4.544 11.677 1.00 0.00 C ATOM 179 CG GLN A 11 3.647 4.553 13.205 1.00 0.00 C ATOM 180 CD GLN A 11 5.078 4.254 13.657 1.00 0.00 C ATOM 181 OE1 GLN A 11 5.501 3.116 13.655 1.00 0.00 O ATOM 182 NE2 GLN A 11 5.847 5.235 14.045 1.00 0.00 N ATOM 0 H GLN A 11 4.275 3.942 9.477 1.00 0.00 H new ATOM 0 HA GLN A 11 3.716 2.371 11.855 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.521 4.903 11.259 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.799 5.222 11.333 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.329 5.523 13.587 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.963 3.809 13.614 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.492 6.191 14.047 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.803 5.045 14.346 1.00 0.00 H new ATOM 191 N TYR A 12 1.196 3.025 9.970 1.00 0.00 N ATOM 192 CA TYR A 12 -0.272 2.791 9.845 1.00 0.00 C ATOM 193 C TYR A 12 -0.545 1.674 8.835 1.00 0.00 C ATOM 194 O TYR A 12 -1.627 1.565 8.292 1.00 0.00 O ATOM 195 CB TYR A 12 -0.844 4.118 9.346 1.00 0.00 C ATOM 196 CG TYR A 12 -1.359 4.917 10.518 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.626 4.644 11.050 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.571 5.931 11.075 1.00 0.00 C ATOM 199 CE1 TYR A 12 -3.104 5.384 12.138 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.048 6.671 12.163 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.315 6.398 12.694 1.00 0.00 C ATOM 202 OH TYR A 12 -2.786 7.129 13.765 1.00 0.00 O ATOM 0 H TYR A 12 1.666 3.305 9.109 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.723 2.483 10.788 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.075 4.682 8.818 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.650 3.935 8.635 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.234 3.862 10.620 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.406 6.142 10.665 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.081 5.173 12.548 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.439 7.452 12.593 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.114 7.792 14.029 1.00 0.00 H new ATOM 212 N LYS A 13 0.428 0.844 8.579 1.00 0.00 N ATOM 213 CA LYS A 13 0.225 -0.267 7.604 1.00 0.00 C ATOM 214 C LYS A 13 -0.288 -1.517 8.326 1.00 0.00 C ATOM 215 O LYS A 13 0.232 -2.602 8.154 1.00 0.00 O ATOM 216 CB LYS A 13 1.607 -0.524 7.003 1.00 0.00 C ATOM 217 CG LYS A 13 1.578 -0.226 5.502 1.00 0.00 C ATOM 218 CD LYS A 13 3.004 0.008 5.001 1.00 0.00 C ATOM 219 CE LYS A 13 3.178 1.480 4.619 1.00 0.00 C ATOM 220 NZ LYS A 13 2.298 1.675 3.433 1.00 0.00 N ATOM 0 H LYS A 13 1.355 0.886 9.002 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.511 -0.017 6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.351 0.104 7.494 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.902 -1.560 7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.124 -1.058 4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.964 0.653 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.722 -0.265 5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.207 -0.628 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.888 2.138 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.217 1.706 4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.883 1.866 2.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.735 0.815 3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.661 2.480 3.602 1.00 0.00 H new ATOM 234 N HIS A 14 -1.311 -1.381 9.123 1.00 0.00 N ATOM 235 CA HIS A 14 -1.842 -2.569 9.847 1.00 0.00 C ATOM 236 C HIS A 14 -2.842 -3.297 8.956 1.00 0.00 C ATOM 237 O HIS A 14 -3.160 -4.451 9.170 1.00 0.00 O ATOM 238 CB HIS A 14 -2.539 -2.003 11.086 1.00 0.00 C ATOM 239 CG HIS A 14 -1.547 -1.887 12.211 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.532 -0.943 12.210 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.406 -2.587 13.385 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.168 -1.099 13.348 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.322 -2.088 14.100 1.00 0.00 N ATOM 0 H HIS A 14 -1.800 -0.504 9.304 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.062 -3.282 10.116 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.966 -1.026 10.861 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.364 -2.651 11.380 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.040 -3.401 13.704 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.023 -0.497 13.621 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.024 -2.409 15.004 1.00 0.00 H new ATOM 251 N TYR A 15 -3.315 -2.640 7.937 1.00 0.00 N ATOM 252 CA TYR A 15 -4.268 -3.303 7.009 1.00 0.00 C ATOM 253 C TYR A 15 -3.485 -3.978 5.879 1.00 0.00 C ATOM 254 O TYR A 15 -4.055 -4.523 4.955 1.00 0.00 O ATOM 255 CB TYR A 15 -5.159 -2.186 6.460 1.00 0.00 C ATOM 256 CG TYR A 15 -4.307 -1.039 5.966 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.451 -1.219 4.872 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.378 0.206 6.602 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.665 -0.153 4.416 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.592 1.271 6.146 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.737 1.092 5.053 1.00 0.00 C ATOM 262 OH TYR A 15 -1.963 2.143 4.603 1.00 0.00 O ATOM 0 H TYR A 15 -3.083 -1.674 7.707 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.864 -4.071 7.502 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.775 -2.568 5.646 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.838 -1.836 7.237 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.397 -2.179 4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.039 0.345 7.445 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.004 -0.291 3.573 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.646 2.231 6.638 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.497 2.712 4.010 1.00 0.00 H new ATOM 272 N CYS A 16 -2.177 -3.946 5.948 1.00 0.00 N ATOM 273 CA CYS A 16 -1.363 -4.587 4.877 1.00 0.00 C ATOM 274 C CYS A 16 0.044 -4.895 5.395 1.00 0.00 C ATOM 275 O CYS A 16 0.843 -4.007 5.617 1.00 0.00 O ATOM 276 CB CYS A 16 -1.304 -3.554 3.751 1.00 0.00 C ATOM 277 SG CYS A 16 -2.626 -3.885 2.560 1.00 0.00 S ATOM 0 H CYS A 16 -1.643 -3.505 6.697 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.793 -5.531 4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.411 -2.549 4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.334 -3.596 3.255 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.679 -4.316 3.189 1.00 0.00 H new ATOM 282 N ILE A 17 0.351 -6.148 5.591 1.00 0.00 N ATOM 283 CA ILE A 17 1.706 -6.512 6.097 1.00 0.00 C ATOM 284 C ILE A 17 2.775 -6.122 5.071 1.00 0.00 C ATOM 285 O ILE A 17 3.546 -5.207 5.282 1.00 0.00 O ATOM 286 CB ILE A 17 1.662 -8.027 6.282 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.876 -8.359 7.553 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.086 -8.572 6.407 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.524 -7.664 8.751 1.00 0.00 C ATOM 0 H ILE A 17 -0.276 -6.935 5.423 1.00 0.00 H new ATOM 0 HA ILE A 17 1.956 -5.996 7.024 1.00 0.00 H new ATOM 0 HB ILE A 17 1.176 -8.484 5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.159 -8.035 7.448 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.858 -9.437 7.711 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.051 -9.653 6.539 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.647 -8.334 5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.575 -8.117 7.268 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.964 -7.901 9.656 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.552 -8.010 8.860 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.519 -6.586 8.593 1.00 0.00 H new ATOM 301 N LYS A 18 2.827 -6.806 3.961 1.00 0.00 N ATOM 302 CA LYS A 18 3.847 -6.470 2.927 1.00 0.00 C ATOM 303 C LYS A 18 3.185 -5.752 1.747 1.00 0.00 C ATOM 304 O LYS A 18 3.298 -6.167 0.609 1.00 0.00 O ATOM 305 CB LYS A 18 4.425 -7.815 2.485 1.00 0.00 C ATOM 306 CG LYS A 18 3.388 -8.573 1.656 1.00 0.00 C ATOM 307 CD LYS A 18 3.660 -10.077 1.747 1.00 0.00 C ATOM 308 CE LYS A 18 5.147 -10.343 1.502 1.00 0.00 C ATOM 309 NZ LYS A 18 5.412 -9.814 0.135 1.00 0.00 N ATOM 0 H LYS A 18 2.208 -7.582 3.725 1.00 0.00 H new ATOM 0 HA LYS A 18 4.620 -5.804 3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.330 -7.658 1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.709 -8.404 3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.384 -8.352 2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.430 -8.248 0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.370 -10.451 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.058 -10.611 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.766 -9.842 2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.373 -11.407 1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.361 -10.108 -0.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.702 -10.188 -0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.359 -8.775 0.148 1.00 0.00 H new ATOM 323 N GLY A 19 2.497 -4.676 2.010 1.00 0.00 N ATOM 324 CA GLY A 19 1.829 -3.931 0.908 1.00 0.00 C ATOM 325 C GLY A 19 1.825 -2.436 1.229 1.00 0.00 C ATOM 326 O GLY A 19 1.805 -2.036 2.376 1.00 0.00 O ATOM 0 H GLY A 19 2.369 -4.280 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.349 -4.110 -0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.807 -4.289 0.781 1.00 0.00 H new ATOM 330 N ARG A 20 1.840 -1.606 0.223 1.00 0.00 N ATOM 331 CA ARG A 20 1.832 -0.135 0.466 1.00 0.00 C ATOM 332 C ARG A 20 0.399 0.397 0.388 1.00 0.00 C ATOM 333 O ARG A 20 -0.534 -0.343 0.147 1.00 0.00 O ATOM 334 CB ARG A 20 2.688 0.456 -0.654 1.00 0.00 C ATOM 335 CG ARG A 20 4.131 -0.034 -0.511 1.00 0.00 C ATOM 336 CD ARG A 20 5.022 1.126 -0.063 1.00 0.00 C ATOM 337 NE ARG A 20 6.272 0.980 -0.858 1.00 0.00 N ATOM 338 CZ ARG A 20 7.019 -0.080 -0.713 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.782 -0.201 0.339 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.003 -1.020 -1.619 1.00 0.00 N ATOM 0 H ARG A 20 1.857 -1.883 -0.759 1.00 0.00 H new ATOM 0 HA ARG A 20 2.218 0.128 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.288 0.162 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.657 1.545 -0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.180 -0.846 0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.486 -0.434 -1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.544 2.087 -0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.226 1.077 1.007 1.00 0.00 H new ATOM 0 HE ARG A 20 6.545 1.709 -1.517 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.794 0.533 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.366 -1.029 0.453 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.406 -0.926 -2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.587 -1.848 -1.505 1.00 0.00 H new ATOM 354 N CYS A 21 0.213 1.673 0.590 1.00 0.00 N ATOM 355 CA CYS A 21 -1.164 2.239 0.525 1.00 0.00 C ATOM 356 C CYS A 21 -1.113 3.727 0.166 1.00 0.00 C ATOM 357 O CYS A 21 -0.352 4.488 0.728 1.00 0.00 O ATOM 358 CB CYS A 21 -1.738 2.039 1.929 1.00 0.00 C ATOM 359 SG CYS A 21 -3.252 3.016 2.111 1.00 0.00 S ATOM 0 H CYS A 21 0.952 2.345 0.796 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.775 1.755 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.952 0.984 2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.006 2.341 2.678 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.802 3.184 0.945 1.00 0.00 H new ATOM 364 N ARG A 22 -1.923 4.146 -0.767 1.00 0.00 N ATOM 365 CA ARG A 22 -1.930 5.584 -1.162 1.00 0.00 C ATOM 366 C ARG A 22 -3.207 6.256 -0.651 1.00 0.00 C ATOM 367 O ARG A 22 -4.295 5.970 -1.108 1.00 0.00 O ATOM 368 CB ARG A 22 -1.899 5.574 -2.690 1.00 0.00 C ATOM 369 CG ARG A 22 -2.208 6.977 -3.217 1.00 0.00 C ATOM 370 CD ARG A 22 -3.585 6.979 -3.884 1.00 0.00 C ATOM 371 NE ARG A 22 -3.428 6.125 -5.094 1.00 0.00 N ATOM 372 CZ ARG A 22 -3.857 6.548 -6.251 1.00 0.00 C ATOM 373 NH1 ARG A 22 -3.078 7.262 -7.016 1.00 0.00 N ATOM 374 NH2 ARG A 22 -5.067 6.256 -6.643 1.00 0.00 N ATOM 0 H ARG A 22 -2.581 3.554 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.088 6.137 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.920 5.249 -3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.628 4.861 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.187 7.697 -2.399 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.445 7.285 -3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.348 6.580 -3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.893 7.990 -4.152 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.985 5.209 -5.018 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.132 7.490 -6.710 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.415 7.592 -7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.676 5.698 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.404 6.586 -7.547 1.00 0.00 H new ATOM 388 N PHE A 23 -3.083 7.141 0.300 1.00 0.00 N ATOM 389 CA PHE A 23 -4.293 7.820 0.846 1.00 0.00 C ATOM 390 C PHE A 23 -4.536 9.149 0.125 1.00 0.00 C ATOM 391 O PHE A 23 -3.792 10.097 0.280 1.00 0.00 O ATOM 392 CB PHE A 23 -3.975 8.061 2.322 1.00 0.00 C ATOM 393 CG PHE A 23 -5.263 8.142 3.102 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.199 9.137 2.799 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.523 7.224 4.127 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.396 9.212 3.519 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.720 7.300 4.847 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.657 8.295 4.543 1.00 0.00 C ATOM 0 H PHE A 23 -2.198 7.423 0.722 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.195 7.223 0.712 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.353 7.254 2.708 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.408 8.984 2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.997 9.846 2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.799 6.457 4.362 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.120 9.979 3.284 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.921 6.592 5.637 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.581 8.355 5.099 1.00 0.00 H new ATOM 408 N VAL A 24 -5.578 9.225 -0.659 1.00 0.00 N ATOM 409 CA VAL A 24 -5.874 10.494 -1.384 1.00 0.00 C ATOM 410 C VAL A 24 -6.663 11.441 -0.475 1.00 0.00 C ATOM 411 O VAL A 24 -7.804 11.185 -0.137 1.00 0.00 O ATOM 412 CB VAL A 24 -6.716 10.076 -2.589 1.00 0.00 C ATOM 413 CG1 VAL A 24 -7.022 11.304 -3.449 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.941 9.053 -3.422 1.00 0.00 C ATOM 0 H VAL A 24 -6.236 8.464 -0.828 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.970 11.022 -1.688 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.650 9.632 -2.243 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.622 11.006 -4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.573 12.035 -2.857 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.088 11.748 -3.795 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.541 8.754 -4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.008 9.497 -3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.722 8.177 -2.811 1.00 0.00 H new ATOM 424 N VAL A 25 -6.057 12.528 -0.075 1.00 0.00 N ATOM 425 CA VAL A 25 -6.759 13.497 0.817 1.00 0.00 C ATOM 426 C VAL A 25 -7.807 14.288 0.029 1.00 0.00 C ATOM 427 O VAL A 25 -8.981 14.244 0.335 1.00 0.00 O ATOM 428 CB VAL A 25 -5.660 14.427 1.331 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.247 15.384 2.370 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.550 13.595 1.975 1.00 0.00 C ATOM 0 H VAL A 25 -5.104 12.787 -0.328 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.288 12.999 1.630 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.250 15.000 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.464 16.047 2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.039 15.976 1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.657 14.811 3.202 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.766 14.257 2.342 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.960 13.023 2.807 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.132 12.912 1.236 1.00 0.00 H new ATOM 440 N ALA A 26 -7.391 15.007 -0.983 1.00 0.00 N ATOM 441 CA ALA A 26 -8.370 15.795 -1.790 1.00 0.00 C ATOM 442 C ALA A 26 -9.632 14.962 -2.017 1.00 0.00 C ATOM 443 O ALA A 26 -10.716 15.331 -1.612 1.00 0.00 O ATOM 444 CB ALA A 26 -7.662 16.073 -3.117 1.00 0.00 C ATOM 0 H ALA A 26 -6.419 15.082 -1.284 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.674 16.718 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.320 16.650 -3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.749 16.638 -2.931 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.412 15.129 -3.601 1.00 0.00 H new ATOM 450 N GLU A 27 -9.490 13.826 -2.639 1.00 0.00 N ATOM 451 CA GLU A 27 -10.670 12.950 -2.871 1.00 0.00 C ATOM 452 C GLU A 27 -10.624 11.782 -1.884 1.00 0.00 C ATOM 453 O GLU A 27 -10.001 10.772 -2.142 1.00 0.00 O ATOM 454 CB GLU A 27 -10.527 12.452 -4.310 1.00 0.00 C ATOM 455 CG GLU A 27 -10.560 13.645 -5.269 1.00 0.00 C ATOM 456 CD GLU A 27 -10.551 13.139 -6.712 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.729 12.290 -7.016 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.365 13.609 -7.489 1.00 0.00 O ATOM 0 H GLU A 27 -8.606 13.466 -2.997 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.618 13.468 -2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.591 11.905 -4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.333 11.758 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.451 14.246 -5.089 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.699 14.291 -5.093 1.00 0.00 H new ATOM 465 N GLN A 28 -11.262 11.929 -0.749 1.00 0.00 N ATOM 466 CA GLN A 28 -11.255 10.847 0.284 1.00 0.00 C ATOM 467 C GLN A 28 -11.223 9.462 -0.367 1.00 0.00 C ATOM 468 O GLN A 28 -12.248 8.883 -0.667 1.00 0.00 O ATOM 469 CB GLN A 28 -12.557 11.040 1.063 1.00 0.00 C ATOM 470 CG GLN A 28 -12.267 10.993 2.565 1.00 0.00 C ATOM 471 CD GLN A 28 -13.523 11.390 3.341 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.494 12.303 4.142 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.635 10.737 3.138 1.00 0.00 N ATOM 0 H GLN A 28 -11.793 12.761 -0.492 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.374 10.905 0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.012 11.995 0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.272 10.262 0.796 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.950 9.991 2.854 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.447 11.669 2.809 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.661 9.970 2.466 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.478 10.994 3.652 1.00 0.00 H new ATOM 482 N THR A 29 -10.052 8.927 -0.587 1.00 0.00 N ATOM 483 CA THR A 29 -9.960 7.578 -1.219 1.00 0.00 C ATOM 484 C THR A 29 -8.713 6.838 -0.727 1.00 0.00 C ATOM 485 O THR A 29 -7.662 6.919 -1.333 1.00 0.00 O ATOM 486 CB THR A 29 -9.866 7.848 -2.721 1.00 0.00 C ATOM 487 OG1 THR A 29 -11.117 8.328 -3.193 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.504 6.554 -3.452 1.00 0.00 C ATOM 0 H THR A 29 -9.159 9.363 -0.358 1.00 0.00 H new ATOM 0 HA THR A 29 -10.816 6.951 -0.969 1.00 0.00 H new ATOM 0 HB THR A 29 -9.096 8.596 -2.909 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.168 9.297 -3.056 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.437 6.747 -4.523 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.544 6.187 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.273 5.804 -3.266 1.00 0.00 H new ATOM 496 N PRO A 30 -8.877 6.134 0.360 1.00 0.00 N ATOM 497 CA PRO A 30 -7.757 5.362 0.947 1.00 0.00 C ATOM 498 C PRO A 30 -7.508 4.084 0.139 1.00 0.00 C ATOM 499 O PRO A 30 -8.097 3.053 0.396 1.00 0.00 O ATOM 500 CB PRO A 30 -8.252 5.024 2.349 1.00 0.00 C ATOM 501 CG PRO A 30 -9.745 5.056 2.258 1.00 0.00 C ATOM 502 CD PRO A 30 -10.112 5.998 1.138 1.00 0.00 C ATOM 0 HA PRO A 30 -6.815 5.910 0.951 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.898 4.043 2.665 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.887 5.746 3.080 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.139 4.058 2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.179 5.392 3.199 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.923 5.597 0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.448 6.961 1.522 1.00 0.00 H new ATOM 510 N SER A 31 -6.638 4.142 -0.830 1.00 0.00 N ATOM 511 CA SER A 31 -6.352 2.927 -1.647 1.00 0.00 C ATOM 512 C SER A 31 -5.205 2.134 -1.015 1.00 0.00 C ATOM 513 O SER A 31 -4.324 2.692 -0.393 1.00 0.00 O ATOM 514 CB SER A 31 -5.947 3.459 -3.020 1.00 0.00 C ATOM 515 OG SER A 31 -5.195 4.654 -2.857 1.00 0.00 O ATOM 0 H SER A 31 -6.113 4.976 -1.092 1.00 0.00 H new ATOM 0 HA SER A 31 -7.208 2.256 -1.711 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.356 2.713 -3.552 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.834 3.653 -3.624 1.00 0.00 H new ATOM 0 HG SER A 31 -4.614 4.570 -2.072 1.00 0.00 H new ATOM 521 N CYS A 32 -5.210 0.838 -1.162 1.00 0.00 N ATOM 522 CA CYS A 32 -4.118 0.022 -0.559 1.00 0.00 C ATOM 523 C CYS A 32 -3.611 -1.024 -1.555 1.00 0.00 C ATOM 524 O CYS A 32 -4.333 -1.917 -1.956 1.00 0.00 O ATOM 525 CB CYS A 32 -4.758 -0.657 0.651 1.00 0.00 C ATOM 526 SG CYS A 32 -6.228 -1.570 0.122 1.00 0.00 S ATOM 0 H CYS A 32 -5.919 0.310 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.257 0.631 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.045 -1.335 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.029 0.088 1.399 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.007 -2.114 -1.038 1.00 0.00 H new ATOM 531 N VAL A 33 -2.372 -0.926 -1.950 1.00 0.00 N ATOM 532 CA VAL A 33 -1.812 -1.919 -2.911 1.00 0.00 C ATOM 533 C VAL A 33 -0.809 -2.826 -2.191 1.00 0.00 C ATOM 534 O VAL A 33 -0.262 -2.466 -1.169 1.00 0.00 O ATOM 535 CB VAL A 33 -1.109 -1.085 -3.981 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.598 -2.002 -5.092 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.097 -0.075 -4.571 1.00 0.00 C ATOM 0 H VAL A 33 -1.722 -0.200 -1.649 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.579 -2.562 -3.341 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.269 -0.555 -3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.097 -1.406 -5.854 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.105 -2.722 -4.674 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.438 -2.533 -5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.596 0.520 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.937 -0.606 -5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.462 0.581 -3.781 1.00 0.00 H new ATOM 547 N CYS A 34 -0.565 -3.997 -2.709 1.00 0.00 N ATOM 548 CA CYS A 34 0.401 -4.917 -2.041 1.00 0.00 C ATOM 549 C CYS A 34 1.529 -5.294 -3.003 1.00 0.00 C ATOM 550 O CYS A 34 1.406 -5.157 -4.205 1.00 0.00 O ATOM 551 CB CYS A 34 -0.419 -6.152 -1.666 1.00 0.00 C ATOM 552 SG CYS A 34 -1.955 -5.639 -0.859 1.00 0.00 S ATOM 0 H CYS A 34 -0.990 -4.357 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 34 0.869 -4.459 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.643 -6.737 -2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.157 -6.795 -1.000 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.789 -5.639 0.430 1.00 0.00 H new ATOM 557 N ASP A 35 2.629 -5.772 -2.486 1.00 0.00 N ATOM 558 CA ASP A 35 3.761 -6.159 -3.376 1.00 0.00 C ATOM 559 C ASP A 35 3.256 -7.057 -4.510 1.00 0.00 C ATOM 560 O ASP A 35 2.646 -8.081 -4.278 1.00 0.00 O ATOM 561 CB ASP A 35 4.730 -6.926 -2.475 1.00 0.00 C ATOM 562 CG ASP A 35 5.975 -6.074 -2.218 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.217 -5.165 -2.994 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.665 -6.347 -1.250 1.00 0.00 O ATOM 0 H ASP A 35 2.792 -5.911 -1.489 1.00 0.00 H new ATOM 0 HA ASP A 35 4.236 -5.295 -3.841 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.245 -7.174 -1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.012 -7.868 -2.946 1.00 0.00 H new ATOM 569 N GLU A 36 3.504 -6.681 -5.735 1.00 0.00 N ATOM 570 CA GLU A 36 3.035 -7.514 -6.878 1.00 0.00 C ATOM 571 C GLU A 36 3.381 -8.987 -6.638 1.00 0.00 C ATOM 572 O GLU A 36 2.593 -9.870 -6.905 1.00 0.00 O ATOM 573 CB GLU A 36 3.791 -6.977 -8.095 1.00 0.00 C ATOM 574 CG GLU A 36 3.061 -7.392 -9.375 1.00 0.00 C ATOM 575 CD GLU A 36 3.436 -6.437 -10.510 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.788 -5.307 -10.213 1.00 0.00 O ATOM 577 OE2 GLU A 36 3.363 -6.852 -11.654 1.00 0.00 O ATOM 0 H GLU A 36 4.010 -5.834 -5.993 1.00 0.00 H new ATOM 0 HA GLU A 36 1.955 -7.460 -7.012 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.863 -5.891 -8.041 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.810 -7.364 -8.103 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.328 -8.414 -9.643 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.983 -7.376 -9.213 1.00 0.00 H new ATOM 584 N GLY A 37 4.556 -9.256 -6.138 1.00 0.00 N ATOM 585 CA GLY A 37 4.951 -10.671 -5.884 1.00 0.00 C ATOM 586 C GLY A 37 4.544 -11.075 -4.465 1.00 0.00 C ATOM 587 O GLY A 37 5.292 -11.716 -3.755 1.00 0.00 O ATOM 0 H GLY A 37 5.259 -8.558 -5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.473 -11.328 -6.610 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.028 -10.786 -6.010 1.00 0.00 H new ATOM 591 N TYR A 38 3.362 -10.711 -4.047 1.00 0.00 N ATOM 592 CA TYR A 38 2.913 -11.082 -2.673 1.00 0.00 C ATOM 593 C TYR A 38 1.685 -12.001 -2.745 1.00 0.00 C ATOM 594 O TYR A 38 1.079 -12.163 -3.787 1.00 0.00 O ATOM 595 CB TYR A 38 2.587 -9.745 -1.982 1.00 0.00 C ATOM 596 CG TYR A 38 1.112 -9.420 -2.103 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.510 -9.340 -3.365 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.348 -9.203 -0.949 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.854 -9.042 -3.473 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.016 -8.905 -1.057 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.616 -8.825 -2.320 1.00 0.00 C ATOM 602 OH TYR A 38 -2.961 -8.531 -2.426 1.00 0.00 O ATOM 0 H TYR A 38 2.689 -10.175 -4.595 1.00 0.00 H new ATOM 0 HA TYR A 38 3.671 -11.635 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.867 -9.797 -0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.178 -8.946 -2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.098 -9.508 -4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.811 -9.266 0.025 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.318 -8.980 -4.446 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.605 -8.737 -0.167 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.135 -7.649 -2.035 1.00 0.00 H new ATOM 612 N ILE A 39 1.315 -12.600 -1.646 1.00 0.00 N ATOM 613 CA ILE A 39 0.129 -13.505 -1.651 1.00 0.00 C ATOM 614 C ILE A 39 -0.547 -13.500 -0.277 1.00 0.00 C ATOM 615 O ILE A 39 0.066 -13.192 0.726 1.00 0.00 O ATOM 616 CB ILE A 39 0.691 -14.890 -1.966 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.061 -14.964 -3.449 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.361 -15.954 -1.649 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.741 -16.302 -3.740 1.00 0.00 C ATOM 0 H ILE A 39 1.782 -12.502 -0.745 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.624 -13.195 -2.376 1.00 0.00 H new ATOM 0 HB ILE A 39 1.579 -15.068 -1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.167 -14.857 -4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.727 -14.141 -3.710 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.041 -16.942 -1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.625 -15.902 -0.593 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.250 -15.778 -2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.004 -16.354 -4.796 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.644 -16.390 -3.136 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.060 -17.117 -3.495 1.00 0.00 H new ATOM 631 N GLY A 40 -1.805 -13.842 -0.223 1.00 0.00 N ATOM 632 CA GLY A 40 -2.516 -13.857 1.088 1.00 0.00 C ATOM 633 C GLY A 40 -3.543 -12.727 1.128 1.00 0.00 C ATOM 634 O GLY A 40 -3.484 -11.792 0.355 1.00 0.00 O ATOM 0 H GLY A 40 -2.371 -14.111 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.011 -14.817 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.801 -13.741 1.902 1.00 0.00 H new ATOM 638 N ALA A 41 -4.488 -12.805 2.026 1.00 0.00 N ATOM 639 CA ALA A 41 -5.521 -11.733 2.116 1.00 0.00 C ATOM 640 C ALA A 41 -4.989 -10.553 2.934 1.00 0.00 C ATOM 641 O ALA A 41 -5.380 -9.420 2.732 1.00 0.00 O ATOM 642 CB ALA A 41 -6.707 -12.387 2.824 1.00 0.00 C ATOM 0 H ALA A 41 -4.589 -13.564 2.700 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.797 -11.340 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.513 -11.661 2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.058 -13.236 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.397 -12.731 3.811 1.00 0.00 H new ATOM 648 N ARG A 42 -4.101 -10.809 3.856 1.00 0.00 N ATOM 649 CA ARG A 42 -3.549 -9.700 4.686 1.00 0.00 C ATOM 650 C ARG A 42 -2.118 -9.375 4.248 1.00 0.00 C ATOM 651 O ARG A 42 -1.367 -8.741 4.964 1.00 0.00 O ATOM 652 CB ARG A 42 -3.567 -10.232 6.119 1.00 0.00 C ATOM 653 CG ARG A 42 -4.991 -10.157 6.673 1.00 0.00 C ATOM 654 CD ARG A 42 -5.606 -11.558 6.695 1.00 0.00 C ATOM 655 NE ARG A 42 -6.441 -11.591 7.928 1.00 0.00 N ATOM 656 CZ ARG A 42 -6.346 -12.598 8.754 1.00 0.00 C ATOM 657 NH1 ARG A 42 -5.173 -13.077 9.068 1.00 0.00 N ATOM 658 NH2 ARG A 42 -7.425 -13.126 9.265 1.00 0.00 N ATOM 0 H ARG A 42 -3.734 -11.736 4.070 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.126 -8.781 4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.211 -11.262 6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.891 -9.648 6.744 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.979 -9.738 7.679 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.597 -9.492 6.058 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.209 -11.739 5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.835 -12.328 6.720 1.00 0.00 H new ATOM 0 HE ARG A 42 -7.087 -10.827 8.127 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.330 -12.665 8.668 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.099 -13.864 9.713 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.342 -12.752 9.019 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.352 -13.913 9.910 1.00 0.00 H new ATOM 672 N CYS A 43 -1.735 -9.803 3.075 1.00 0.00 N ATOM 673 CA CYS A 43 -0.355 -9.518 2.588 1.00 0.00 C ATOM 674 C CYS A 43 0.677 -10.159 3.520 1.00 0.00 C ATOM 675 O CYS A 43 1.739 -9.615 3.755 1.00 0.00 O ATOM 676 CB CYS A 43 -0.229 -7.992 2.618 1.00 0.00 C ATOM 677 SG CYS A 43 -1.693 -7.246 1.857 1.00 0.00 S ATOM 0 H CYS A 43 -2.319 -10.338 2.433 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.178 -9.922 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.125 -7.646 3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.669 -7.681 2.085 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.533 -7.194 0.568 1.00 0.00 H new ATOM 682 N GLU A 44 0.375 -11.311 4.053 1.00 0.00 N ATOM 683 CA GLU A 44 1.338 -11.984 4.972 1.00 0.00 C ATOM 684 C GLU A 44 2.104 -13.082 4.228 1.00 0.00 C ATOM 685 O GLU A 44 3.133 -13.548 4.678 1.00 0.00 O ATOM 686 CB GLU A 44 0.474 -12.589 6.078 1.00 0.00 C ATOM 687 CG GLU A 44 -0.515 -13.585 5.468 1.00 0.00 C ATOM 688 CD GLU A 44 -0.464 -14.897 6.252 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.067 -14.887 7.351 1.00 0.00 O ATOM 690 OE2 GLU A 44 -0.954 -15.890 5.740 1.00 0.00 O ATOM 0 H GLU A 44 -0.497 -11.816 3.892 1.00 0.00 H new ATOM 0 HA GLU A 44 2.082 -11.292 5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.104 -13.090 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.065 -11.801 6.604 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.524 -13.173 5.492 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.269 -13.764 4.421 1.00 0.00 H new ATOM 697 N ARG A 45 1.612 -13.501 3.095 1.00 0.00 N ATOM 698 CA ARG A 45 2.316 -14.570 2.328 1.00 0.00 C ATOM 699 C ARG A 45 3.128 -13.956 1.185 1.00 0.00 C ATOM 700 O ARG A 45 3.007 -12.785 0.882 1.00 0.00 O ATOM 701 CB ARG A 45 1.203 -15.460 1.774 1.00 0.00 C ATOM 702 CG ARG A 45 1.177 -16.783 2.542 1.00 0.00 C ATOM 703 CD ARG A 45 0.629 -17.889 1.637 1.00 0.00 C ATOM 704 NE ARG A 45 -0.820 -17.973 1.969 1.00 0.00 N ATOM 705 CZ ARG A 45 -1.393 -19.139 2.095 1.00 0.00 C ATOM 706 NH1 ARG A 45 -0.983 -20.148 1.379 1.00 0.00 N ATOM 707 NH2 ARG A 45 -2.379 -19.293 2.937 1.00 0.00 N ATOM 0 H ARG A 45 0.755 -13.151 2.667 1.00 0.00 H new ATOM 0 HA ARG A 45 3.015 -15.129 2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.241 -14.956 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.367 -15.647 0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.181 -17.039 2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.556 -16.686 3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.780 -17.649 0.584 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.133 -18.838 1.823 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.364 -17.120 2.098 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.214 -20.027 0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.431 -21.059 1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.701 -18.503 3.496 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.827 -20.204 3.036 1.00 0.00 H new ATOM 721 N VAL A 46 3.953 -14.739 0.546 1.00 0.00 N ATOM 722 CA VAL A 46 4.772 -14.204 -0.580 1.00 0.00 C ATOM 723 C VAL A 46 4.823 -15.222 -1.722 1.00 0.00 C ATOM 724 O VAL A 46 4.662 -16.408 -1.516 1.00 0.00 O ATOM 725 CB VAL A 46 6.166 -13.985 0.010 1.00 0.00 C ATOM 726 CG1 VAL A 46 6.633 -15.264 0.706 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.145 -13.631 -1.112 1.00 0.00 C ATOM 0 H VAL A 46 4.096 -15.727 0.755 1.00 0.00 H new ATOM 0 HA VAL A 46 4.358 -13.284 -0.992 1.00 0.00 H new ATOM 0 HB VAL A 46 6.129 -13.170 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.626 -15.108 1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.937 -15.518 1.505 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.669 -16.079 -0.017 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.139 -13.475 -0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.180 -14.446 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.814 -12.719 -1.610 1.00 0.00 H new