USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 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 -52:sc= -2.51! USER MOD Set 1.2: A 34 CYS SG : rot -107:sc= 0.188 USER MOD Set 1.3: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 43 CYS SG : rot -91:sc= 1.75 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -2.17! USER MOD Set 2.2: A 15 TYR OH : rot 119:sc= -2.88! USER MOD Set 2.3: A 21 CYS SG : rot -1:sc= 0.229 USER MOD Single : A 6 SER OG : rot -170:sc=-0.00447 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0343 X(o=-0.034,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ -114:sc= -2.04 (180deg=-4.44!) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 29 THR OG1 : rot 84:sc= 0.567 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 40:sc= 0.351 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.506 14.172 -2.316 1.00 0.00 N ATOM 74 CA PHE A 5 -1.406 13.220 -1.606 1.00 0.00 C ATOM 75 C PHE A 5 -0.754 12.757 -0.298 1.00 0.00 C ATOM 76 O PHE A 5 0.036 13.466 0.294 1.00 0.00 O ATOM 77 CB PHE A 5 -1.583 12.046 -2.572 1.00 0.00 C ATOM 78 CG PHE A 5 -2.137 12.556 -3.881 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.267 13.023 -4.871 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.519 12.561 -4.103 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.778 13.498 -6.086 1.00 0.00 C ATOM 82 CE2 PHE A 5 -4.031 13.035 -5.316 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.161 13.504 -6.307 1.00 0.00 C ATOM 0 HA PHE A 5 -2.362 13.670 -1.340 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.627 11.549 -2.737 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.257 11.305 -2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.201 13.018 -4.699 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.190 12.199 -3.338 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.106 13.859 -6.851 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.097 13.039 -5.487 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.556 13.871 -7.243 1.00 0.00 H new ATOM 93 N SER A 6 -1.078 11.579 0.159 1.00 0.00 N ATOM 94 CA SER A 6 -0.476 11.084 1.431 1.00 0.00 C ATOM 95 C SER A 6 0.018 9.643 1.265 1.00 0.00 C ATOM 96 O SER A 6 -0.725 8.761 0.878 1.00 0.00 O ATOM 97 CB SER A 6 -1.607 11.146 2.455 1.00 0.00 C ATOM 98 OG SER A 6 -2.262 12.403 2.353 1.00 0.00 O ATOM 0 H SER A 6 -1.732 10.938 -0.291 1.00 0.00 H new ATOM 0 HA SER A 6 0.385 11.679 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.317 10.337 2.280 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.210 11.010 3.461 1.00 0.00 H new ATOM 0 HG SER A 6 -2.880 12.512 3.106 1.00 0.00 H new ATOM 104 N ARG A 7 1.266 9.399 1.560 1.00 0.00 N ATOM 105 CA ARG A 7 1.811 8.018 1.425 1.00 0.00 C ATOM 106 C ARG A 7 1.662 7.263 2.749 1.00 0.00 C ATOM 107 O ARG A 7 2.171 7.676 3.771 1.00 0.00 O ATOM 108 CB ARG A 7 3.288 8.206 1.076 1.00 0.00 C ATOM 109 CG ARG A 7 3.547 7.690 -0.340 1.00 0.00 C ATOM 110 CD ARG A 7 4.990 7.187 -0.446 1.00 0.00 C ATOM 111 NE ARG A 7 5.636 8.080 -1.447 1.00 0.00 N ATOM 112 CZ ARG A 7 6.915 8.326 -1.373 1.00 0.00 C ATOM 113 NH1 ARG A 7 7.456 8.629 -0.224 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.654 8.270 -2.447 1.00 0.00 N ATOM 0 H ARG A 7 1.933 10.097 1.889 1.00 0.00 H new ATOM 0 HA ARG A 7 1.286 7.437 0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.558 9.260 1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.913 7.669 1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.852 6.885 -0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.374 8.485 -1.065 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.498 7.240 0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.023 6.146 -0.767 1.00 0.00 H new ATOM 0 HE ARG A 7 5.078 8.500 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.879 8.673 0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.456 8.821 -0.166 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.232 8.034 -3.345 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.654 8.462 -2.389 1.00 0.00 H new ATOM 128 N CYS A 8 0.963 6.161 2.738 1.00 0.00 N ATOM 129 CA CYS A 8 0.778 5.381 3.995 1.00 0.00 C ATOM 130 C CYS A 8 2.137 4.994 4.588 1.00 0.00 C ATOM 131 O CYS A 8 2.888 4.252 3.986 1.00 0.00 O ATOM 132 CB CYS A 8 0.004 4.133 3.571 1.00 0.00 C ATOM 133 SG CYS A 8 -1.743 4.554 3.361 1.00 0.00 S ATOM 0 H CYS A 8 0.512 5.767 1.913 1.00 0.00 H new ATOM 0 HA CYS A 8 0.251 5.951 4.761 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.409 3.739 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.113 3.351 4.322 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.340 3.611 2.694 1.00 0.00 H new ATOM 138 N PRO A 9 2.407 5.513 5.757 1.00 0.00 N ATOM 139 CA PRO A 9 3.689 5.218 6.444 1.00 0.00 C ATOM 140 C PRO A 9 3.683 3.791 6.998 1.00 0.00 C ATOM 141 O PRO A 9 2.662 3.134 7.042 1.00 0.00 O ATOM 142 CB PRO A 9 3.731 6.239 7.576 1.00 0.00 C ATOM 143 CG PRO A 9 2.302 6.590 7.839 1.00 0.00 C ATOM 144 CD PRO A 9 1.555 6.414 6.541 1.00 0.00 C ATOM 0 HA PRO A 9 4.554 5.284 5.784 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.204 5.822 8.465 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.307 7.119 7.291 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.884 5.947 8.614 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.217 7.616 8.196 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.566 5.985 6.705 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.409 7.367 6.033 1.00 0.00 H new ATOM 152 N LYS A 10 4.818 3.307 7.422 1.00 0.00 N ATOM 153 CA LYS A 10 4.880 1.923 7.973 1.00 0.00 C ATOM 154 C LYS A 10 4.116 1.843 9.297 1.00 0.00 C ATOM 155 O LYS A 10 3.606 0.804 9.668 1.00 0.00 O ATOM 156 CB LYS A 10 6.369 1.653 8.196 1.00 0.00 C ATOM 157 CG LYS A 10 6.770 0.368 7.471 1.00 0.00 C ATOM 158 CD LYS A 10 7.716 0.707 6.318 1.00 0.00 C ATOM 159 CE LYS A 10 8.975 -0.157 6.419 1.00 0.00 C ATOM 160 NZ LYS A 10 9.075 -0.844 5.101 1.00 0.00 N ATOM 0 H LYS A 10 5.705 3.810 7.411 1.00 0.00 H new ATOM 0 HA LYS A 10 4.428 1.192 7.303 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.960 2.491 7.827 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.577 1.561 9.262 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.257 -0.317 8.165 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.883 -0.140 7.091 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.219 0.534 5.363 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.983 1.763 6.352 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.857 0.452 6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.896 -0.876 7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.915 -1.457 5.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.224 -1.421 4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.155 -0.134 4.345 1.00 0.00 H new ATOM 174 N GLN A 11 4.033 2.931 10.014 1.00 0.00 N ATOM 175 CA GLN A 11 3.303 2.913 11.314 1.00 0.00 C ATOM 176 C GLN A 11 1.811 2.663 11.080 1.00 0.00 C ATOM 177 O GLN A 11 1.071 2.362 11.996 1.00 0.00 O ATOM 178 CB GLN A 11 3.525 4.303 11.912 1.00 0.00 C ATOM 179 CG GLN A 11 3.029 4.322 13.359 1.00 0.00 C ATOM 180 CD GLN A 11 4.143 4.834 14.275 1.00 0.00 C ATOM 181 OE1 GLN A 11 4.058 5.925 14.801 1.00 0.00 O ATOM 182 NE2 GLN A 11 5.191 4.086 14.488 1.00 0.00 N ATOM 0 H GLN A 11 4.439 3.831 9.756 1.00 0.00 H new ATOM 0 HA GLN A 11 3.658 2.122 11.975 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.583 4.561 11.876 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.994 5.052 11.325 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.151 4.962 13.445 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.725 3.320 13.663 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.262 3.170 14.046 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.939 4.418 15.097 1.00 0.00 H new ATOM 191 N TYR A 12 1.361 2.784 9.861 1.00 0.00 N ATOM 192 CA TYR A 12 -0.084 2.550 9.573 1.00 0.00 C ATOM 193 C TYR A 12 -0.244 1.423 8.549 1.00 0.00 C ATOM 194 O TYR A 12 -1.282 1.270 7.937 1.00 0.00 O ATOM 195 CB TYR A 12 -0.591 3.873 8.996 1.00 0.00 C ATOM 196 CG TYR A 12 -1.143 4.729 10.110 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.350 4.382 10.730 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.447 5.871 10.525 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.861 5.176 11.763 1.00 0.00 C ATOM 200 CE2 TYR A 12 -0.958 6.666 11.559 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.165 6.318 12.177 1.00 0.00 C ATOM 202 OH TYR A 12 -2.668 7.101 13.196 1.00 0.00 O ATOM 0 H TYR A 12 1.930 3.034 9.052 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.639 2.252 10.462 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.220 4.396 8.489 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.364 3.685 8.251 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.887 3.501 10.411 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.484 6.139 10.048 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.792 4.908 12.241 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.421 7.547 11.879 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.062 7.853 13.360 1.00 0.00 H new ATOM 212 N LYS A 13 0.779 0.636 8.357 1.00 0.00 N ATOM 213 CA LYS A 13 0.686 -0.479 7.371 1.00 0.00 C ATOM 214 C LYS A 13 0.176 -1.753 8.052 1.00 0.00 C ATOM 215 O LYS A 13 0.719 -2.824 7.872 1.00 0.00 O ATOM 216 CB LYS A 13 2.115 -0.678 6.865 1.00 0.00 C ATOM 217 CG LYS A 13 2.341 0.184 5.621 1.00 0.00 C ATOM 218 CD LYS A 13 3.712 -0.135 5.023 1.00 0.00 C ATOM 219 CE LYS A 13 4.375 1.158 4.542 1.00 0.00 C ATOM 220 NZ LYS A 13 4.067 1.229 3.086 1.00 0.00 N ATOM 0 H LYS A 13 1.674 0.716 8.839 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.008 -0.255 6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.829 -0.407 7.643 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.285 -1.728 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.559 -0.006 4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.283 1.241 5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.341 -0.623 5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.604 -0.832 4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.980 2.025 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.451 1.139 4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.489 2.090 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.461 0.394 2.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.036 1.252 2.950 1.00 0.00 H new ATOM 234 N HIS A 14 -0.873 -1.653 8.820 1.00 0.00 N ATOM 235 CA HIS A 14 -1.404 -2.867 9.500 1.00 0.00 C ATOM 236 C HIS A 14 -2.362 -3.589 8.558 1.00 0.00 C ATOM 237 O HIS A 14 -2.643 -4.760 8.713 1.00 0.00 O ATOM 238 CB HIS A 14 -2.148 -2.345 10.730 1.00 0.00 C ATOM 239 CG HIS A 14 -1.243 -2.414 11.928 1.00 0.00 C ATOM 240 ND1 HIS A 14 0.126 -2.221 11.832 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.496 -2.655 13.256 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.641 -2.348 13.069 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.304 -2.613 13.975 1.00 0.00 N ATOM 0 H HIS A 14 -1.383 -0.789 9.005 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.621 -3.572 9.779 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.472 -1.318 10.564 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.046 -2.938 10.904 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.471 -2.848 13.679 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.691 -2.248 13.301 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.179 -2.754 14.977 1.00 0.00 H new ATOM 251 N TYR A 15 -2.836 -2.900 7.561 1.00 0.00 N ATOM 252 CA TYR A 15 -3.746 -3.549 6.581 1.00 0.00 C ATOM 253 C TYR A 15 -2.913 -4.136 5.436 1.00 0.00 C ATOM 254 O TYR A 15 -3.440 -4.711 4.504 1.00 0.00 O ATOM 255 CB TYR A 15 -4.669 -2.437 6.071 1.00 0.00 C ATOM 256 CG TYR A 15 -3.851 -1.234 5.665 1.00 0.00 C ATOM 257 CD1 TYR A 15 -2.950 -1.326 4.599 1.00 0.00 C ATOM 258 CD2 TYR A 15 -3.992 -0.026 6.361 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.191 -0.211 4.226 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.232 1.089 5.988 1.00 0.00 C ATOM 261 CZ TYR A 15 -2.331 0.996 4.920 1.00 0.00 C ATOM 262 OH TYR A 15 -1.581 2.094 4.553 1.00 0.00 O ATOM 0 H TYR A 15 -2.633 -1.917 7.382 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.324 -4.362 7.020 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.250 -2.796 5.221 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.380 -2.158 6.848 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.840 -2.258 4.064 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.687 0.045 7.185 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.497 -0.282 3.402 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.341 2.020 6.524 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.178 2.818 4.271 1.00 0.00 H new ATOM 272 N CYS A 16 -1.611 -3.993 5.501 1.00 0.00 N ATOM 273 CA CYS A 16 -0.744 -4.541 4.419 1.00 0.00 C ATOM 274 C CYS A 16 0.692 -4.699 4.925 1.00 0.00 C ATOM 275 O CYS A 16 1.491 -3.787 4.844 1.00 0.00 O ATOM 276 CB CYS A 16 -0.800 -3.500 3.298 1.00 0.00 C ATOM 277 SG CYS A 16 -2.208 -3.850 2.214 1.00 0.00 S ATOM 0 H CYS A 16 -1.115 -3.521 6.257 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.077 -5.523 4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.894 -2.500 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.127 -3.518 2.725 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.164 -5.092 1.833 1.00 0.00 H new ATOM 282 N ILE A 17 1.028 -5.845 5.449 1.00 0.00 N ATOM 283 CA ILE A 17 2.415 -6.048 5.960 1.00 0.00 C ATOM 284 C ILE A 17 3.426 -5.908 4.815 1.00 0.00 C ATOM 285 O ILE A 17 4.362 -5.138 4.897 1.00 0.00 O ATOM 286 CB ILE A 17 2.431 -7.465 6.532 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.540 -7.518 7.776 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.862 -7.848 6.913 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.589 -8.922 8.382 1.00 0.00 C ATOM 0 H ILE A 17 0.406 -6.648 5.546 1.00 0.00 H new ATOM 0 HA ILE A 17 2.689 -5.310 6.714 1.00 0.00 H new ATOM 0 HB ILE A 17 2.057 -8.164 5.784 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.875 -6.783 8.508 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.514 -7.260 7.512 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.872 -8.859 7.321 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.497 -7.807 6.028 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.238 -7.151 7.662 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.954 -8.958 9.267 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.233 -9.647 7.650 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.615 -9.162 8.661 1.00 0.00 H new ATOM 301 N LYS A 18 3.242 -6.637 3.746 1.00 0.00 N ATOM 302 CA LYS A 18 4.198 -6.522 2.599 1.00 0.00 C ATOM 303 C LYS A 18 3.516 -5.843 1.406 1.00 0.00 C ATOM 304 O LYS A 18 3.449 -6.387 0.320 1.00 0.00 O ATOM 305 CB LYS A 18 4.631 -7.953 2.231 1.00 0.00 C ATOM 306 CG LYS A 18 3.546 -8.968 2.602 1.00 0.00 C ATOM 307 CD LYS A 18 4.026 -10.378 2.253 1.00 0.00 C ATOM 308 CE LYS A 18 5.372 -10.644 2.936 1.00 0.00 C ATOM 309 NZ LYS A 18 6.407 -10.203 1.954 1.00 0.00 N ATOM 0 H LYS A 18 2.480 -7.302 3.615 1.00 0.00 H new ATOM 0 HA LYS A 18 5.062 -5.915 2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.838 -8.011 1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.558 -8.201 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.320 -8.902 3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.624 -8.743 2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.290 -11.114 2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.128 -10.482 1.173 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.455 -10.089 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.487 -11.700 3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.951 -11.028 1.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.943 -9.752 1.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.049 -9.522 2.408 1.00 0.00 H new ATOM 323 N GLY A 19 3.013 -4.654 1.602 1.00 0.00 N ATOM 324 CA GLY A 19 2.339 -3.934 0.484 1.00 0.00 C ATOM 325 C GLY A 19 2.287 -2.436 0.798 1.00 0.00 C ATOM 326 O GLY A 19 2.402 -2.027 1.937 1.00 0.00 O ATOM 0 H GLY A 19 3.040 -4.150 2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.878 -4.102 -0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.330 -4.322 0.343 1.00 0.00 H new ATOM 330 N ARG A 20 2.112 -1.615 -0.202 1.00 0.00 N ATOM 331 CA ARG A 20 2.048 -0.144 0.040 1.00 0.00 C ATOM 332 C ARG A 20 0.593 0.331 0.007 1.00 0.00 C ATOM 333 O ARG A 20 -0.312 -0.436 -0.256 1.00 0.00 O ATOM 334 CB ARG A 20 2.842 0.481 -1.107 1.00 0.00 C ATOM 335 CG ARG A 20 4.255 -0.103 -1.127 1.00 0.00 C ATOM 336 CD ARG A 20 5.158 0.715 -0.201 1.00 0.00 C ATOM 337 NE ARG A 20 6.277 1.177 -1.067 1.00 0.00 N ATOM 338 CZ ARG A 20 7.131 2.055 -0.618 1.00 0.00 C ATOM 339 NH1 ARG A 20 6.704 3.165 -0.081 1.00 0.00 N ATOM 340 NH2 ARG A 20 8.412 1.825 -0.706 1.00 0.00 N ATOM 0 H ARG A 20 2.011 -1.899 -1.176 1.00 0.00 H new ATOM 0 HA ARG A 20 2.452 0.134 1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.343 0.287 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.886 1.563 -0.985 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.234 -1.144 -0.806 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.651 -0.091 -2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.620 1.558 0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.524 0.110 0.629 1.00 0.00 H new ATOM 0 HE ARG A 20 6.376 0.807 -2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.703 3.346 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.372 3.852 0.270 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.747 0.958 -1.126 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.079 2.512 -0.355 1.00 0.00 H new ATOM 354 N CYS A 21 0.358 1.588 0.270 1.00 0.00 N ATOM 355 CA CYS A 21 -1.045 2.094 0.253 1.00 0.00 C ATOM 356 C CYS A 21 -1.071 3.613 0.064 1.00 0.00 C ATOM 357 O CYS A 21 -0.446 4.352 0.797 1.00 0.00 O ATOM 358 CB CYS A 21 -1.616 1.715 1.618 1.00 0.00 C ATOM 359 SG CYS A 21 -3.393 2.057 1.649 1.00 0.00 S ATOM 0 H CYS A 21 1.071 2.282 0.494 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.622 1.669 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.435 0.659 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.113 2.279 2.403 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.756 2.570 0.511 1.00 0.00 H new ATOM 364 N ARG A 22 -1.802 4.081 -0.910 1.00 0.00 N ATOM 365 CA ARG A 22 -1.885 5.550 -1.147 1.00 0.00 C ATOM 366 C ARG A 22 -3.250 6.071 -0.690 1.00 0.00 C ATOM 367 O ARG A 22 -4.281 5.617 -1.146 1.00 0.00 O ATOM 368 CB ARG A 22 -1.724 5.718 -2.659 1.00 0.00 C ATOM 369 CG ARG A 22 -0.337 5.230 -3.081 1.00 0.00 C ATOM 370 CD ARG A 22 0.727 6.179 -2.524 1.00 0.00 C ATOM 371 NE ARG A 22 2.025 5.507 -2.805 1.00 0.00 N ATOM 372 CZ ARG A 22 2.900 6.078 -3.587 1.00 0.00 C ATOM 373 NH1 ARG A 22 2.992 7.379 -3.622 1.00 0.00 N ATOM 374 NH2 ARG A 22 3.683 5.347 -4.334 1.00 0.00 N ATOM 0 H ARG A 22 -2.347 3.508 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.126 6.106 -0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.495 5.153 -3.183 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.853 6.765 -2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.167 4.219 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.269 5.188 -4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.676 7.156 -3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.590 6.342 -1.455 1.00 0.00 H new ATOM 0 HE ARG A 22 2.231 4.600 -2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.380 7.949 -3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.676 7.826 -4.233 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.611 4.330 -4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.367 5.793 -4.945 1.00 0.00 H new ATOM 388 N PHE A 23 -3.269 7.015 0.209 1.00 0.00 N ATOM 389 CA PHE A 23 -4.573 7.552 0.694 1.00 0.00 C ATOM 390 C PHE A 23 -4.780 8.986 0.203 1.00 0.00 C ATOM 391 O PHE A 23 -4.089 9.898 0.612 1.00 0.00 O ATOM 392 CB PHE A 23 -4.472 7.518 2.219 1.00 0.00 C ATOM 393 CG PHE A 23 -5.858 7.450 2.815 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.808 8.426 2.490 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.192 6.410 3.690 1.00 0.00 C ATOM 396 CE1 PHE A 23 -8.093 8.362 3.043 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.477 6.346 4.242 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.427 7.322 3.919 1.00 0.00 C ATOM 0 H PHE A 23 -2.441 7.438 0.629 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.418 6.970 0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.886 6.655 2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.953 8.406 2.579 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.550 9.227 1.814 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.459 5.657 3.939 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.826 9.115 2.794 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.735 5.544 4.917 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.418 7.273 4.346 1.00 0.00 H new ATOM 408 N VAL A 24 -5.732 9.194 -0.665 1.00 0.00 N ATOM 409 CA VAL A 24 -5.985 10.572 -1.175 1.00 0.00 C ATOM 410 C VAL A 24 -6.999 11.284 -0.275 1.00 0.00 C ATOM 411 O VAL A 24 -8.128 10.851 -0.130 1.00 0.00 O ATOM 412 CB VAL A 24 -6.557 10.381 -2.579 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.857 11.748 -3.199 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.538 9.641 -3.447 1.00 0.00 C ATOM 0 H VAL A 24 -6.345 8.471 -1.043 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.081 11.181 -1.186 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.477 9.799 -2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.265 11.612 -4.201 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.582 12.277 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.938 12.330 -3.258 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.945 9.504 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.618 10.223 -3.505 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.324 8.667 -3.006 1.00 0.00 H new ATOM 424 N VAL A 25 -6.600 12.372 0.334 1.00 0.00 N ATOM 425 CA VAL A 25 -7.533 13.117 1.229 1.00 0.00 C ATOM 426 C VAL A 25 -8.518 13.945 0.399 1.00 0.00 C ATOM 427 O VAL A 25 -9.707 13.702 0.414 1.00 0.00 O ATOM 428 CB VAL A 25 -6.634 14.029 2.065 1.00 0.00 C ATOM 429 CG1 VAL A 25 -7.452 14.649 3.199 1.00 0.00 C ATOM 430 CG2 VAL A 25 -5.486 13.208 2.654 1.00 0.00 C ATOM 0 H VAL A 25 -5.667 12.776 0.249 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.129 12.450 1.852 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.229 14.821 1.434 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.812 15.299 3.796 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.272 15.232 2.780 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.856 13.858 3.831 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.844 13.856 3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.891 12.417 3.286 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.904 12.764 1.846 1.00 0.00 H new ATOM 440 N ALA A 26 -8.031 14.919 -0.328 1.00 0.00 N ATOM 441 CA ALA A 26 -8.946 15.754 -1.161 1.00 0.00 C ATOM 442 C ALA A 26 -9.971 14.852 -1.848 1.00 0.00 C ATOM 443 O ALA A 26 -11.157 15.116 -1.838 1.00 0.00 O ATOM 444 CB ALA A 26 -8.042 16.429 -2.193 1.00 0.00 C ATOM 0 H ALA A 26 -7.044 15.170 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.499 16.488 -0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.644 17.062 -2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.298 17.039 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.539 15.668 -2.790 1.00 0.00 H new ATOM 450 N GLU A 27 -9.518 13.776 -2.427 1.00 0.00 N ATOM 451 CA GLU A 27 -10.454 12.834 -3.098 1.00 0.00 C ATOM 452 C GLU A 27 -10.534 11.544 -2.278 1.00 0.00 C ATOM 453 O GLU A 27 -9.787 10.614 -2.503 1.00 0.00 O ATOM 454 CB GLU A 27 -9.838 12.565 -4.471 1.00 0.00 C ATOM 455 CG GLU A 27 -10.942 12.533 -5.529 1.00 0.00 C ATOM 456 CD GLU A 27 -10.412 13.118 -6.840 1.00 0.00 C ATOM 457 OE1 GLU A 27 -9.459 12.569 -7.368 1.00 0.00 O ATOM 458 OE2 GLU A 27 -10.967 14.105 -7.292 1.00 0.00 O ATOM 0 H GLU A 27 -8.535 13.508 -2.464 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.465 13.232 -3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.110 13.340 -4.713 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.302 11.616 -4.461 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.280 11.509 -5.686 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.805 13.104 -5.186 1.00 0.00 H new ATOM 465 N GLN A 28 -11.423 11.500 -1.318 1.00 0.00 N ATOM 466 CA GLN A 28 -11.557 10.287 -0.454 1.00 0.00 C ATOM 467 C GLN A 28 -11.287 9.009 -1.252 1.00 0.00 C ATOM 468 O GLN A 28 -12.177 8.435 -1.846 1.00 0.00 O ATOM 469 CB GLN A 28 -13.007 10.312 0.034 1.00 0.00 C ATOM 470 CG GLN A 28 -13.030 10.322 1.564 1.00 0.00 C ATOM 471 CD GLN A 28 -14.426 10.718 2.051 1.00 0.00 C ATOM 472 OE1 GLN A 28 -15.380 10.673 1.300 1.00 0.00 O ATOM 473 NE2 GLN A 28 -14.585 11.106 3.287 1.00 0.00 N ATOM 0 H GLN A 28 -12.067 12.259 -1.094 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.840 10.295 0.367 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.517 11.194 -0.354 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.544 9.441 -0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.765 9.337 1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.288 11.024 1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.784 11.143 3.917 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.511 11.372 3.623 1.00 0.00 H new ATOM 482 N THR A 29 -10.061 8.557 -1.268 1.00 0.00 N ATOM 483 CA THR A 29 -9.740 7.314 -2.028 1.00 0.00 C ATOM 484 C THR A 29 -8.593 6.556 -1.354 1.00 0.00 C ATOM 485 O THR A 29 -7.446 6.704 -1.725 1.00 0.00 O ATOM 486 CB THR A 29 -9.323 7.792 -3.420 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.435 8.400 -4.063 1.00 0.00 O ATOM 488 CG2 THR A 29 -8.839 6.601 -4.248 1.00 0.00 C ATOM 0 H THR A 29 -9.272 8.992 -0.790 1.00 0.00 H new ATOM 0 HA THR A 29 -10.588 6.630 -2.070 1.00 0.00 H new ATOM 0 HB THR A 29 -8.515 8.518 -3.328 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.507 9.335 -3.778 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.542 6.944 -5.239 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.985 6.137 -3.754 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.644 5.872 -4.342 1.00 0.00 H new ATOM 496 N PRO A 30 -8.951 5.761 -0.382 1.00 0.00 N ATOM 497 CA PRO A 30 -7.948 4.960 0.355 1.00 0.00 C ATOM 498 C PRO A 30 -7.537 3.739 -0.473 1.00 0.00 C ATOM 499 O PRO A 30 -8.063 2.657 -0.302 1.00 0.00 O ATOM 500 CB PRO A 30 -8.690 4.530 1.616 1.00 0.00 C ATOM 501 CG PRO A 30 -10.142 4.554 1.247 1.00 0.00 C ATOM 502 CD PRO A 30 -10.311 5.541 0.118 1.00 0.00 C ATOM 0 HA PRO A 30 -7.032 5.510 0.571 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.381 3.534 1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.483 5.207 2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.476 3.562 0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.750 4.845 2.104 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.962 5.145 -0.662 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.761 6.470 0.467 1.00 0.00 H new ATOM 510 N SER A 31 -6.603 3.900 -1.369 1.00 0.00 N ATOM 511 CA SER A 31 -6.167 2.744 -2.203 1.00 0.00 C ATOM 512 C SER A 31 -5.018 2.004 -1.515 1.00 0.00 C ATOM 513 O SER A 31 -4.141 2.607 -0.932 1.00 0.00 O ATOM 514 CB SER A 31 -5.698 3.359 -3.519 1.00 0.00 C ATOM 515 OG SER A 31 -5.139 2.341 -4.340 1.00 0.00 O ATOM 0 H SER A 31 -6.123 4.780 -1.560 1.00 0.00 H new ATOM 0 HA SER A 31 -6.966 2.019 -2.356 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.535 3.836 -4.030 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.957 4.135 -3.327 1.00 0.00 H new ATOM 0 HG SER A 31 -4.838 2.732 -5.187 1.00 0.00 H new ATOM 521 N CYS A 32 -5.018 0.700 -1.574 1.00 0.00 N ATOM 522 CA CYS A 32 -3.923 -0.071 -0.918 1.00 0.00 C ATOM 523 C CYS A 32 -3.316 -1.078 -1.900 1.00 0.00 C ATOM 524 O CYS A 32 -3.941 -2.050 -2.274 1.00 0.00 O ATOM 525 CB CYS A 32 -4.594 -0.797 0.249 1.00 0.00 C ATOM 526 SG CYS A 32 -6.032 -1.714 -0.355 1.00 0.00 S ATOM 0 H CYS A 32 -5.726 0.137 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.109 0.573 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.887 -1.479 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.901 -0.079 1.009 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.749 -2.259 -1.501 1.00 0.00 H new ATOM 531 N VAL A 33 -2.100 -0.852 -2.314 1.00 0.00 N ATOM 532 CA VAL A 33 -1.448 -1.799 -3.267 1.00 0.00 C ATOM 533 C VAL A 33 -0.521 -2.746 -2.500 1.00 0.00 C ATOM 534 O VAL A 33 -0.117 -2.467 -1.390 1.00 0.00 O ATOM 535 CB VAL A 33 -0.644 -0.914 -4.224 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.270 -1.717 -5.471 1.00 0.00 C ATOM 537 CG2 VAL A 33 -1.489 0.294 -4.635 1.00 0.00 C ATOM 0 H VAL A 33 -1.529 -0.054 -2.035 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.170 -2.416 -3.802 1.00 0.00 H new ATOM 0 HB VAL A 33 0.263 -0.573 -3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.302 -1.087 -6.152 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.332 -2.579 -5.182 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.177 -2.059 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.917 0.924 -5.316 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.396 -0.049 -5.133 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.757 0.869 -3.749 1.00 0.00 H new ATOM 547 N CYS A 34 -0.184 -3.867 -3.077 1.00 0.00 N ATOM 548 CA CYS A 34 0.714 -4.826 -2.368 1.00 0.00 C ATOM 549 C CYS A 34 1.786 -5.352 -3.326 1.00 0.00 C ATOM 550 O CYS A 34 1.655 -5.258 -4.529 1.00 0.00 O ATOM 551 CB CYS A 34 -0.198 -5.967 -1.910 1.00 0.00 C ATOM 552 SG CYS A 34 -1.711 -5.287 -1.182 1.00 0.00 S ATOM 0 H CYS A 34 -0.489 -4.161 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 34 1.233 -4.360 -1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.447 -6.608 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.320 -6.589 -1.180 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.678 -5.439 0.109 1.00 0.00 H new ATOM 557 N ASP A 35 2.845 -5.910 -2.803 1.00 0.00 N ATOM 558 CA ASP A 35 3.917 -6.441 -3.694 1.00 0.00 C ATOM 559 C ASP A 35 3.330 -7.475 -4.659 1.00 0.00 C ATOM 560 O ASP A 35 2.743 -8.455 -4.248 1.00 0.00 O ATOM 561 CB ASP A 35 4.926 -7.100 -2.752 1.00 0.00 C ATOM 562 CG ASP A 35 6.314 -6.500 -2.987 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.391 -5.468 -3.634 1.00 0.00 O ATOM 564 OD2 ASP A 35 7.276 -7.082 -2.515 1.00 0.00 O ATOM 0 H ASP A 35 3.014 -6.021 -1.803 1.00 0.00 H new ATOM 0 HA ASP A 35 4.377 -5.661 -4.300 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.624 -6.949 -1.716 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.950 -8.176 -2.923 1.00 0.00 H new ATOM 569 N GLU A 36 3.481 -7.265 -5.939 1.00 0.00 N ATOM 570 CA GLU A 36 2.928 -8.238 -6.925 1.00 0.00 C ATOM 571 C GLU A 36 3.180 -9.672 -6.450 1.00 0.00 C ATOM 572 O GLU A 36 2.353 -10.547 -6.617 1.00 0.00 O ATOM 573 CB GLU A 36 3.686 -7.962 -8.224 1.00 0.00 C ATOM 574 CG GLU A 36 2.964 -6.867 -9.013 1.00 0.00 C ATOM 575 CD GLU A 36 3.993 -5.922 -9.635 1.00 0.00 C ATOM 576 OE1 GLU A 36 5.160 -6.047 -9.304 1.00 0.00 O ATOM 577 OE2 GLU A 36 3.597 -5.089 -10.434 1.00 0.00 O ATOM 0 H GLU A 36 3.963 -6.463 -6.344 1.00 0.00 H new ATOM 0 HA GLU A 36 1.851 -8.130 -7.052 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.707 -7.652 -8.003 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.751 -8.872 -8.820 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.347 -7.313 -9.793 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.295 -6.311 -8.356 1.00 0.00 H new ATOM 584 N GLY A 37 4.317 -9.918 -5.858 1.00 0.00 N ATOM 585 CA GLY A 37 4.623 -11.293 -5.371 1.00 0.00 C ATOM 586 C GLY A 37 4.151 -11.448 -3.923 1.00 0.00 C ATOM 587 O GLY A 37 4.878 -11.924 -3.074 1.00 0.00 O ATOM 0 H GLY A 37 5.047 -9.226 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.131 -12.031 -6.004 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.695 -11.481 -5.436 1.00 0.00 H new ATOM 591 N TYR A 38 2.942 -11.053 -3.629 1.00 0.00 N ATOM 592 CA TYR A 38 2.436 -11.184 -2.230 1.00 0.00 C ATOM 593 C TYR A 38 1.143 -12.015 -2.204 1.00 0.00 C ATOM 594 O TYR A 38 0.490 -12.196 -3.212 1.00 0.00 O ATOM 595 CB TYR A 38 2.191 -9.742 -1.752 1.00 0.00 C ATOM 596 CG TYR A 38 0.763 -9.316 -2.036 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.292 -9.253 -3.354 1.00 0.00 C ATOM 598 CD2 TYR A 38 -0.087 -8.986 -0.974 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.027 -8.861 -3.608 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.407 -8.593 -1.229 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.876 -8.531 -2.546 1.00 0.00 C ATOM 602 OH TYR A 38 -3.177 -8.145 -2.798 1.00 0.00 O ATOM 0 H TYR A 38 2.284 -10.646 -4.294 1.00 0.00 H new ATOM 0 HA TYR A 38 3.142 -11.701 -1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.391 -9.669 -0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.884 -9.065 -2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.947 -9.507 -4.174 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.275 -9.034 0.042 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.390 -8.813 -4.624 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -2.063 -8.338 -0.410 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.631 -7.952 -1.951 1.00 0.00 H new ATOM 612 N ILE A 39 0.774 -12.518 -1.057 1.00 0.00 N ATOM 613 CA ILE A 39 -0.473 -13.331 -0.963 1.00 0.00 C ATOM 614 C ILE A 39 -1.198 -13.038 0.355 1.00 0.00 C ATOM 615 O ILE A 39 -0.599 -12.611 1.322 1.00 0.00 O ATOM 616 CB ILE A 39 -0.005 -14.785 -1.002 1.00 0.00 C ATOM 617 CG1 ILE A 39 0.923 -14.991 -2.201 1.00 0.00 C ATOM 618 CG2 ILE A 39 -1.217 -15.710 -1.133 1.00 0.00 C ATOM 619 CD1 ILE A 39 0.140 -14.779 -3.499 1.00 0.00 C ATOM 0 H ILE A 39 1.282 -12.401 -0.180 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.172 -13.106 -1.769 1.00 0.00 H new ATOM 0 HB ILE A 39 0.531 -15.017 -0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.759 -14.293 -2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.345 -15.996 -2.179 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.882 -16.747 -1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.879 -15.565 -0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.754 -15.478 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.803 -14.926 -4.352 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.681 -15.494 -3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.260 -13.765 -3.521 1.00 0.00 H new ATOM 631 N GLY A 40 -2.483 -13.266 0.401 1.00 0.00 N ATOM 632 CA GLY A 40 -3.243 -13.003 1.656 1.00 0.00 C ATOM 633 C GLY A 40 -3.977 -11.666 1.539 1.00 0.00 C ATOM 634 O GLY A 40 -3.543 -10.767 0.847 1.00 0.00 O ATOM 0 H GLY A 40 -3.039 -13.623 -0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.957 -13.807 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.563 -12.983 2.508 1.00 0.00 H new ATOM 638 N ALA A 41 -5.089 -11.528 2.210 1.00 0.00 N ATOM 639 CA ALA A 41 -5.851 -10.248 2.135 1.00 0.00 C ATOM 640 C ALA A 41 -5.069 -9.124 2.822 1.00 0.00 C ATOM 641 O ALA A 41 -5.006 -8.012 2.334 1.00 0.00 O ATOM 642 CB ALA A 41 -7.159 -10.522 2.878 1.00 0.00 C ATOM 0 H ALA A 41 -5.502 -12.245 2.806 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.024 -9.931 1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.778 -9.625 2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.692 -11.337 2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.940 -10.800 3.909 1.00 0.00 H new ATOM 648 N ARG A 42 -4.471 -9.404 3.948 1.00 0.00 N ATOM 649 CA ARG A 42 -3.695 -8.349 4.661 1.00 0.00 C ATOM 650 C ARG A 42 -2.241 -8.354 4.182 1.00 0.00 C ATOM 651 O ARG A 42 -1.394 -7.673 4.729 1.00 0.00 O ATOM 652 CB ARG A 42 -3.774 -8.730 6.139 1.00 0.00 C ATOM 653 CG ARG A 42 -4.837 -7.872 6.829 1.00 0.00 C ATOM 654 CD ARG A 42 -5.529 -8.695 7.919 1.00 0.00 C ATOM 655 NE ARG A 42 -6.775 -9.204 7.282 1.00 0.00 N ATOM 656 CZ ARG A 42 -7.939 -8.815 7.726 1.00 0.00 C ATOM 657 NH1 ARG A 42 -8.402 -7.639 7.399 1.00 0.00 N ATOM 658 NH2 ARG A 42 -8.640 -9.601 8.494 1.00 0.00 N ATOM 0 H ARG A 42 -4.486 -10.316 4.405 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.088 -7.349 4.478 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.021 -9.787 6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.805 -8.582 6.616 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.377 -6.985 7.265 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.569 -7.526 6.100 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.895 -9.515 8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.753 -8.084 8.793 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.719 -9.856 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.854 -7.025 6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.312 -7.335 7.746 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.279 -10.520 8.748 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.550 -9.297 8.841 1.00 0.00 H new ATOM 672 N CYS A 43 -1.948 -9.114 3.164 1.00 0.00 N ATOM 673 CA CYS A 43 -0.551 -9.164 2.644 1.00 0.00 C ATOM 674 C CYS A 43 0.383 -9.759 3.699 1.00 0.00 C ATOM 675 O CYS A 43 1.338 -9.135 4.113 1.00 0.00 O ATOM 676 CB CYS A 43 -0.170 -7.708 2.359 1.00 0.00 C ATOM 677 SG CYS A 43 -1.545 -6.856 1.542 1.00 0.00 S ATOM 0 H CYS A 43 -2.616 -9.704 2.668 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.470 -9.786 1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.081 -7.200 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.717 -7.673 1.727 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.416 -6.961 0.253 1.00 0.00 H new ATOM 682 N GLU A 44 0.117 -10.959 4.140 1.00 0.00 N ATOM 683 CA GLU A 44 0.996 -11.586 5.171 1.00 0.00 C ATOM 684 C GLU A 44 1.870 -12.669 4.535 1.00 0.00 C ATOM 685 O GLU A 44 2.981 -12.913 4.963 1.00 0.00 O ATOM 686 CB GLU A 44 0.038 -12.200 6.193 1.00 0.00 C ATOM 687 CG GLU A 44 0.812 -12.563 7.464 1.00 0.00 C ATOM 688 CD GLU A 44 -0.165 -13.042 8.539 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.624 -14.167 8.435 1.00 0.00 O ATOM 690 OE2 GLU A 44 -0.435 -12.276 9.450 1.00 0.00 O ATOM 0 H GLU A 44 -0.669 -11.532 3.832 1.00 0.00 H new ATOM 0 HA GLU A 44 1.671 -10.864 5.630 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.760 -11.496 6.429 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.435 -13.089 5.776 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.542 -13.343 7.247 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.368 -11.697 7.823 1.00 0.00 H new ATOM 697 N ARG A 45 1.381 -13.320 3.515 1.00 0.00 N ATOM 698 CA ARG A 45 2.189 -14.385 2.854 1.00 0.00 C ATOM 699 C ARG A 45 2.944 -13.804 1.657 1.00 0.00 C ATOM 700 O ARG A 45 2.726 -12.676 1.264 1.00 0.00 O ATOM 701 CB ARG A 45 1.170 -15.428 2.392 1.00 0.00 C ATOM 702 CG ARG A 45 1.151 -16.597 3.380 1.00 0.00 C ATOM 703 CD ARG A 45 -0.187 -17.332 3.277 1.00 0.00 C ATOM 704 NE ARG A 45 -0.134 -18.377 4.337 1.00 0.00 N ATOM 705 CZ ARG A 45 -0.513 -19.596 4.071 1.00 0.00 C ATOM 706 NH1 ARG A 45 0.135 -20.302 3.184 1.00 0.00 N ATOM 707 NH2 ARG A 45 -1.540 -20.111 4.689 1.00 0.00 N ATOM 0 H ARG A 45 0.458 -13.161 3.111 1.00 0.00 H new ATOM 0 HA ARG A 45 2.934 -14.815 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.179 -14.979 2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.426 -15.785 1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.971 -17.282 3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.299 -16.231 4.396 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.024 -16.652 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.318 -17.776 2.290 1.00 0.00 H new ATOM 0 HE ARG A 45 0.199 -18.139 5.271 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.937 -19.900 2.699 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.161 -21.256 2.976 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.048 -19.560 5.381 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.835 -21.065 4.480 1.00 0.00 H new ATOM 721 N VAL A 46 3.835 -14.562 1.077 1.00 0.00 N ATOM 722 CA VAL A 46 4.601 -14.042 -0.092 1.00 0.00 C ATOM 723 C VAL A 46 4.866 -15.163 -1.100 1.00 0.00 C ATOM 724 O VAL A 46 5.142 -16.289 -0.736 1.00 0.00 O ATOM 725 CB VAL A 46 5.915 -13.531 0.494 1.00 0.00 C ATOM 726 CG1 VAL A 46 6.532 -14.610 1.384 1.00 0.00 C ATOM 727 CG2 VAL A 46 6.882 -13.193 -0.643 1.00 0.00 C ATOM 0 H VAL A 46 4.065 -15.514 1.360 1.00 0.00 H new ATOM 0 HA VAL A 46 4.057 -13.262 -0.624 1.00 0.00 H new ATOM 0 HB VAL A 46 5.724 -12.637 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.470 -14.244 1.802 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.843 -14.851 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.723 -15.505 0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.821 -12.828 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.072 -14.087 -1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.443 -12.423 -1.277 1.00 0.00 H new