USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 302 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 Single : A 12 SER OG : rot 75:sc= 1.22 USER MOD Single : A 13 TYR OH : rot 63:sc= 0.367 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 8:sc= 0.993 USER MOD Single : A 19 MET CE :methyl -176:sc= -4.82! (180deg=-5.09!) USER MOD Single : A 20 ASN : amide:sc= -0.465 X(o=-0.46,f=-0.39) USER MOD Single : A 22 ASN : amide:sc= 0.42 K(o=0.42,f=-6.2!) USER MOD Single : A 31 ASN : amide:sc= -0.559 K(o=-0.56,f=-2.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -51:sc= 0.0976 USER MOD Single : A 40 HIS : no HD1:sc= -0.205 X(o=-0.21,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.475 -9.430 6.767 1.00 0.00 N ATOM 109 CA GLU A 7 5.324 -8.549 7.912 1.00 0.00 C ATOM 110 C GLU A 7 5.943 -7.194 7.618 1.00 0.00 C ATOM 111 O GLU A 7 5.366 -6.160 7.944 1.00 0.00 O ATOM 112 CB GLU A 7 5.961 -9.173 9.157 1.00 0.00 C ATOM 113 CG GLU A 7 4.958 -9.857 10.075 1.00 0.00 C ATOM 114 CD GLU A 7 5.320 -11.299 10.373 1.00 0.00 C ATOM 115 OE1 GLU A 7 5.032 -12.170 9.525 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.890 -11.557 11.454 1.00 0.00 O ATOM 0 HA GLU A 7 4.260 -8.410 8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.711 -9.900 8.846 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.483 -8.396 9.716 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.893 -9.303 11.011 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.970 -9.823 9.615 1.00 0.00 H new ATOM 123 N LEU A 8 7.108 -7.208 6.984 1.00 0.00 N ATOM 124 CA LEU A 8 7.794 -5.973 6.627 1.00 0.00 C ATOM 125 C LEU A 8 7.192 -5.384 5.359 1.00 0.00 C ATOM 126 O LEU A 8 7.047 -4.168 5.233 1.00 0.00 O ATOM 127 CB LEU A 8 9.289 -6.215 6.445 1.00 0.00 C ATOM 128 CG LEU A 8 10.105 -6.137 7.734 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.050 -7.458 8.482 1.00 0.00 C ATOM 130 CD2 LEU A 8 11.541 -5.749 7.429 1.00 0.00 C ATOM 0 H LEU A 8 7.597 -8.059 6.707 1.00 0.00 H new ATOM 0 HA LEU A 8 7.663 -5.260 7.441 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.433 -7.198 5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.679 -5.483 5.738 1.00 0.00 H new ATOM 0 HG LEU A 8 9.671 -5.368 8.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.637 -7.383 9.397 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.015 -7.691 8.733 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.458 -8.249 7.853 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.109 -5.698 8.358 1.00 0.00 H new ATOM 0 HD22 LEU A 8 11.987 -6.495 6.771 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.559 -4.776 6.939 1.00 0.00 H new ATOM 142 N LEU A 9 6.822 -6.259 4.430 1.00 0.00 N ATOM 143 CA LEU A 9 6.212 -5.829 3.180 1.00 0.00 C ATOM 144 C LEU A 9 4.884 -5.149 3.469 1.00 0.00 C ATOM 145 O LEU A 9 4.578 -4.086 2.925 1.00 0.00 O ATOM 146 CB LEU A 9 6.008 -7.029 2.246 1.00 0.00 C ATOM 147 CG LEU A 9 5.205 -6.747 0.973 1.00 0.00 C ATOM 148 CD1 LEU A 9 6.080 -6.072 -0.072 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.610 -8.036 0.423 1.00 0.00 C ATOM 0 H LEU A 9 6.934 -7.269 4.520 1.00 0.00 H new ATOM 0 HA LEU A 9 6.874 -5.119 2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.987 -7.414 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.506 -7.819 2.804 1.00 0.00 H new ATOM 0 HG LEU A 9 4.388 -6.070 1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.492 -5.880 -0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.458 -5.129 0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.918 -6.723 -0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.042 -7.818 -0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.412 -8.736 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.949 -8.479 1.168 1.00 0.00 H new ATOM 161 N ILE A 10 4.106 -5.762 4.349 1.00 0.00 N ATOM 162 CA ILE A 10 2.821 -5.212 4.729 1.00 0.00 C ATOM 163 C ILE A 10 3.023 -3.987 5.611 1.00 0.00 C ATOM 164 O ILE A 10 2.272 -3.016 5.523 1.00 0.00 O ATOM 165 CB ILE A 10 1.951 -6.268 5.435 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.700 -7.426 4.475 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.629 -5.674 5.902 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.480 -8.744 5.166 1.00 0.00 C ATOM 0 H ILE A 10 4.345 -6.639 4.811 1.00 0.00 H new ATOM 0 HA ILE A 10 2.292 -4.908 3.826 1.00 0.00 H new ATOM 0 HB ILE A 10 2.480 -6.626 6.318 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.828 -7.197 3.862 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.550 -7.517 3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.038 -6.445 6.396 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.822 -4.861 6.602 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.079 -5.290 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.308 -9.521 4.421 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.360 -8.996 5.757 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.612 -8.671 5.821 1.00 0.00 H new ATOM 180 N GLU A 11 4.065 -4.026 6.436 1.00 0.00 N ATOM 181 CA GLU A 11 4.387 -2.899 7.303 1.00 0.00 C ATOM 182 C GLU A 11 4.696 -1.667 6.457 1.00 0.00 C ATOM 183 O GLU A 11 4.473 -0.538 6.889 1.00 0.00 O ATOM 184 CB GLU A 11 5.577 -3.234 8.211 1.00 0.00 C ATOM 185 CG GLU A 11 5.185 -3.525 9.652 1.00 0.00 C ATOM 186 CD GLU A 11 4.085 -4.562 9.766 1.00 0.00 C ATOM 187 OE1 GLU A 11 2.925 -4.237 9.435 1.00 0.00 O ATOM 188 OE2 GLU A 11 4.383 -5.700 10.187 1.00 0.00 O ATOM 0 H GLU A 11 4.697 -4.822 6.522 1.00 0.00 H new ATOM 0 HA GLU A 11 3.525 -2.690 7.937 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.100 -4.099 7.804 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.280 -2.401 8.196 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.062 -3.871 10.199 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.857 -2.601 10.128 1.00 0.00 H new ATOM 195 N SER A 12 5.194 -1.895 5.241 1.00 0.00 N ATOM 196 CA SER A 12 5.510 -0.800 4.336 1.00 0.00 C ATOM 197 C SER A 12 4.220 -0.201 3.795 1.00 0.00 C ATOM 198 O SER A 12 4.035 1.015 3.797 1.00 0.00 O ATOM 199 CB SER A 12 6.388 -1.290 3.185 1.00 0.00 C ATOM 200 OG SER A 12 7.449 -2.101 3.661 1.00 0.00 O ATOM 0 H SER A 12 5.385 -2.824 4.866 1.00 0.00 H new ATOM 0 HA SER A 12 6.062 -0.036 4.884 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.783 -1.857 2.478 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.794 -0.435 2.644 1.00 0.00 H new ATOM 0 HG SER A 12 7.102 -2.984 3.905 1.00 0.00 H new ATOM 206 N TYR A 13 3.318 -1.073 3.352 1.00 0.00 N ATOM 207 CA TYR A 13 2.030 -0.638 2.831 1.00 0.00 C ATOM 208 C TYR A 13 1.236 0.061 3.926 1.00 0.00 C ATOM 209 O TYR A 13 0.557 1.058 3.681 1.00 0.00 O ATOM 210 CB TYR A 13 1.236 -1.833 2.304 1.00 0.00 C ATOM 211 CG TYR A 13 -0.066 -1.449 1.637 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.075 -0.843 0.387 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.284 -1.691 2.259 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.262 -0.489 -0.224 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.475 -1.339 1.654 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.459 -0.739 0.412 1.00 0.00 C ATOM 217 OH TYR A 13 -3.644 -0.387 -0.194 1.00 0.00 O ATOM 0 H TYR A 13 3.457 -2.083 3.344 1.00 0.00 H new ATOM 0 HA TYR A 13 2.205 0.058 2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.852 -2.382 1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.025 -2.511 3.131 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.861 -0.646 -0.115 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.300 -2.162 3.231 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.252 -0.018 -1.196 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.414 -1.533 2.151 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.750 -0.895 -1.026 1.00 0.00 H new ATOM 227 N PHE A 14 1.337 -0.473 5.138 1.00 0.00 N ATOM 228 CA PHE A 14 0.641 0.089 6.285 1.00 0.00 C ATOM 229 C PHE A 14 1.296 1.400 6.711 1.00 0.00 C ATOM 230 O PHE A 14 0.619 2.403 6.943 1.00 0.00 O ATOM 231 CB PHE A 14 0.651 -0.916 7.445 1.00 0.00 C ATOM 232 CG PHE A 14 -0.241 -2.128 7.253 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.774 -2.455 6.009 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.535 -2.951 8.331 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.578 -3.569 5.851 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.338 -4.068 8.175 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.859 -4.377 6.934 1.00 0.00 C ATOM 0 H PHE A 14 1.898 -1.298 5.350 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.392 0.295 6.006 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.674 -1.258 7.600 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.346 -0.400 8.355 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.557 -1.830 5.156 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.132 -2.717 9.305 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.986 -3.807 4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.557 -4.698 9.024 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.485 -5.249 6.811 1.00 0.00 H new ATOM 247 N LYS A 15 2.623 1.386 6.793 1.00 0.00 N ATOM 248 CA LYS A 15 3.383 2.570 7.173 1.00 0.00 C ATOM 249 C LYS A 15 3.222 3.667 6.130 1.00 0.00 C ATOM 250 O LYS A 15 3.058 4.838 6.467 1.00 0.00 O ATOM 251 CB LYS A 15 4.864 2.220 7.331 1.00 0.00 C ATOM 252 CG LYS A 15 5.194 1.541 8.652 1.00 0.00 C ATOM 253 CD LYS A 15 4.994 2.482 9.834 1.00 0.00 C ATOM 254 CE LYS A 15 3.790 2.085 10.677 1.00 0.00 C ATOM 255 NZ LYS A 15 4.197 1.467 11.969 1.00 0.00 N ATOM 0 H LYS A 15 3.195 0.564 6.600 1.00 0.00 H new ATOM 0 HA LYS A 15 2.998 2.933 8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.163 1.566 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.455 3.132 7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.563 0.661 8.777 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.227 1.193 8.634 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.889 2.480 10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.862 3.501 9.469 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.177 2.965 10.872 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.171 1.383 10.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.349 1.211 12.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.760 0.613 11.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.767 2.145 12.514 1.00 0.00 H new ATOM 269 N ALA A 16 3.276 3.277 4.861 1.00 0.00 N ATOM 270 CA ALA A 16 3.144 4.224 3.762 1.00 0.00 C ATOM 271 C ALA A 16 1.754 4.844 3.722 1.00 0.00 C ATOM 272 O ALA A 16 1.605 6.031 3.434 1.00 0.00 O ATOM 273 CB ALA A 16 3.461 3.544 2.440 1.00 0.00 C ATOM 0 H ALA A 16 3.411 2.309 4.569 1.00 0.00 H new ATOM 0 HA ALA A 16 3.860 5.029 3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.358 4.263 1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.482 3.164 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.770 2.716 2.282 1.00 0.00 H new ATOM 279 N THR A 17 0.736 4.044 4.012 1.00 0.00 N ATOM 280 CA THR A 17 -0.635 4.537 4.007 1.00 0.00 C ATOM 281 C THR A 17 -0.831 5.582 5.101 1.00 0.00 C ATOM 282 O THR A 17 -1.618 6.515 4.949 1.00 0.00 O ATOM 283 CB THR A 17 -1.620 3.383 4.198 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.236 2.566 5.288 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.745 2.494 2.979 1.00 0.00 C ATOM 0 H THR A 17 0.832 3.057 4.252 1.00 0.00 H new ATOM 0 HA THR A 17 -0.827 5.003 3.041 1.00 0.00 H new ATOM 0 HB THR A 17 -2.584 3.857 4.383 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.492 2.988 5.767 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.459 1.696 3.182 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.093 3.085 2.132 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.773 2.060 2.744 1.00 0.00 H new ATOM 293 N GLU A 18 -0.112 5.412 6.207 1.00 0.00 N ATOM 294 CA GLU A 18 -0.208 6.335 7.332 1.00 0.00 C ATOM 295 C GLU A 18 0.514 7.649 7.045 1.00 0.00 C ATOM 296 O GLU A 18 -0.026 8.730 7.277 1.00 0.00 O ATOM 297 CB GLU A 18 0.366 5.684 8.596 1.00 0.00 C ATOM 298 CG GLU A 18 -0.696 5.105 9.516 1.00 0.00 C ATOM 299 CD GLU A 18 -0.103 4.336 10.680 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.413 3.221 10.455 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.155 4.848 11.819 1.00 0.00 O ATOM 0 H GLU A 18 0.543 4.643 6.348 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.263 6.562 7.488 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.055 4.891 8.306 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.946 6.425 9.145 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.319 5.913 9.899 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.347 4.445 8.943 1.00 0.00 H new ATOM 308 N MET A 19 1.741 7.547 6.555 1.00 0.00 N ATOM 309 CA MET A 19 2.548 8.722 6.251 1.00 0.00 C ATOM 310 C MET A 19 2.179 9.350 4.905 1.00 0.00 C ATOM 311 O MET A 19 2.583 10.475 4.610 1.00 0.00 O ATOM 312 CB MET A 19 4.027 8.340 6.252 1.00 0.00 C ATOM 313 CG MET A 19 4.432 7.428 5.104 1.00 0.00 C ATOM 314 SD MET A 19 6.218 7.221 4.976 1.00 0.00 S ATOM 315 CE MET A 19 6.375 5.463 5.277 1.00 0.00 C ATOM 0 H MET A 19 2.202 6.659 6.358 1.00 0.00 H new ATOM 0 HA MET A 19 2.348 9.466 7.023 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.626 9.249 6.209 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.264 7.847 7.195 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.966 6.452 5.239 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.050 7.837 4.169 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.430 5.191 5.301 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.914 5.215 6.233 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.876 4.911 4.480 1.00 0.00 H new ATOM 325 N ASN A 20 1.430 8.616 4.083 1.00 0.00 N ATOM 326 CA ASN A 20 1.030 9.095 2.758 1.00 0.00 C ATOM 327 C ASN A 20 2.208 9.011 1.797 1.00 0.00 C ATOM 328 O ASN A 20 2.408 9.887 0.955 1.00 0.00 O ATOM 329 CB ASN A 20 0.496 10.531 2.815 1.00 0.00 C ATOM 330 CG ASN A 20 -0.431 10.762 3.994 1.00 0.00 C ATOM 331 OD1 ASN A 20 -0.310 11.758 4.708 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.362 9.840 4.205 1.00 0.00 N ATOM 0 H ASN A 20 1.086 7.683 4.312 1.00 0.00 H new ATOM 0 HA ASN A 20 0.224 8.455 2.399 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.335 11.225 2.876 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.036 10.754 1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.013 9.941 4.984 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.427 9.030 3.588 1.00 0.00 H new ATOM 339 N LEU A 21 2.988 7.941 1.939 1.00 0.00 N ATOM 340 CA LEU A 21 4.161 7.707 1.100 1.00 0.00 C ATOM 341 C LEU A 21 3.779 7.731 -0.380 1.00 0.00 C ATOM 342 O LEU A 21 2.612 7.546 -0.725 1.00 0.00 O ATOM 343 CB LEU A 21 4.782 6.353 1.465 1.00 0.00 C ATOM 344 CG LEU A 21 6.285 6.212 1.202 1.00 0.00 C ATOM 345 CD1 LEU A 21 6.884 5.130 2.096 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.553 5.910 -0.271 1.00 0.00 C ATOM 0 H LEU A 21 2.825 7.215 2.636 1.00 0.00 H new ATOM 0 HA LEU A 21 4.888 8.500 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.599 6.165 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.261 5.574 0.908 1.00 0.00 H new ATOM 0 HG LEU A 21 6.766 7.160 1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.952 5.043 1.896 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.731 5.396 3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.397 4.177 1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.627 5.814 -0.433 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.060 4.978 -0.547 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.164 6.722 -0.885 1.00 0.00 H new ATOM 358 N ASN A 22 4.765 7.969 -1.251 1.00 0.00 N ATOM 359 CA ASN A 22 4.540 8.026 -2.703 1.00 0.00 C ATOM 360 C ASN A 22 3.592 6.923 -3.186 1.00 0.00 C ATOM 361 O ASN A 22 3.727 5.761 -2.802 1.00 0.00 O ATOM 362 CB ASN A 22 5.873 7.923 -3.446 1.00 0.00 C ATOM 363 CG ASN A 22 5.788 8.453 -4.864 1.00 0.00 C ATOM 364 OD1 ASN A 22 5.102 7.882 -5.712 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.488 9.550 -5.128 1.00 0.00 N ATOM 0 H ASN A 22 5.734 8.127 -0.975 1.00 0.00 H new ATOM 0 HA ASN A 22 4.069 8.985 -2.920 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.635 8.478 -2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.193 6.881 -3.469 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.471 9.953 -6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.043 9.990 -4.394 1.00 0.00 H new ATOM 372 N ARG A 23 2.629 7.306 -4.018 1.00 0.00 N ATOM 373 CA ARG A 23 1.643 6.367 -4.548 1.00 0.00 C ATOM 374 C ARG A 23 2.303 5.177 -5.237 1.00 0.00 C ATOM 375 O ARG A 23 1.758 4.073 -5.237 1.00 0.00 O ATOM 376 CB ARG A 23 0.711 7.081 -5.529 1.00 0.00 C ATOM 377 CG ARG A 23 -0.497 6.251 -5.934 1.00 0.00 C ATOM 378 CD ARG A 23 -1.750 6.685 -5.193 1.00 0.00 C ATOM 379 NE ARG A 23 -2.756 5.625 -5.148 1.00 0.00 N ATOM 380 CZ ARG A 23 -4.053 5.834 -4.916 1.00 0.00 C ATOM 381 NH1 ARG A 23 -4.514 7.062 -4.706 1.00 0.00 N ATOM 382 NH2 ARG A 23 -4.892 4.808 -4.896 1.00 0.00 N ATOM 0 H ARG A 23 2.509 8.266 -4.342 1.00 0.00 H new ATOM 0 HA ARG A 23 1.067 5.987 -3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.367 8.012 -5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.274 7.348 -6.423 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.659 6.344 -7.008 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.300 5.198 -5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.487 6.978 -4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.172 7.565 -5.679 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.447 4.666 -5.304 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.874 7.856 -4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.508 7.211 -4.530 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.545 3.862 -5.058 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.884 4.964 -4.719 1.00 0.00 H new ATOM 396 N ASP A 24 3.468 5.403 -5.829 1.00 0.00 N ATOM 397 CA ASP A 24 4.178 4.337 -6.522 1.00 0.00 C ATOM 398 C ASP A 24 4.665 3.277 -5.543 1.00 0.00 C ATOM 399 O ASP A 24 4.700 2.089 -5.867 1.00 0.00 O ATOM 400 CB ASP A 24 5.356 4.905 -7.316 1.00 0.00 C ATOM 401 CG ASP A 24 4.976 5.256 -8.741 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.127 4.548 -9.321 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.528 6.241 -9.276 1.00 0.00 O ATOM 0 H ASP A 24 3.939 6.308 -5.844 1.00 0.00 H new ATOM 0 HA ASP A 24 3.482 3.866 -7.216 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.734 5.796 -6.814 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.167 4.177 -7.328 1.00 0.00 H new ATOM 408 N PHE A 25 5.022 3.707 -4.338 1.00 0.00 N ATOM 409 CA PHE A 25 5.486 2.787 -3.312 1.00 0.00 C ATOM 410 C PHE A 25 4.296 2.040 -2.731 1.00 0.00 C ATOM 411 O PHE A 25 4.335 0.826 -2.543 1.00 0.00 O ATOM 412 CB PHE A 25 6.228 3.543 -2.209 1.00 0.00 C ATOM 413 CG PHE A 25 7.229 2.700 -1.471 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.355 2.216 -2.118 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.046 2.392 -0.133 1.00 0.00 C ATOM 416 CE1 PHE A 25 9.280 1.440 -1.444 1.00 0.00 C ATOM 417 CE2 PHE A 25 7.968 1.618 0.547 1.00 0.00 C ATOM 418 CZ PHE A 25 9.086 1.141 -0.110 1.00 0.00 C ATOM 0 H PHE A 25 4.998 4.685 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 25 6.178 2.073 -3.759 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.740 4.399 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.502 3.936 -1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.512 2.448 -3.161 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.173 2.761 0.385 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.153 1.068 -1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.814 1.386 1.591 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.807 0.535 0.419 1.00 0.00 H new ATOM 428 N ILE A 26 3.225 2.784 -2.473 1.00 0.00 N ATOM 429 CA ILE A 26 2.002 2.208 -1.938 1.00 0.00 C ATOM 430 C ILE A 26 1.438 1.176 -2.912 1.00 0.00 C ATOM 431 O ILE A 26 1.043 0.080 -2.512 1.00 0.00 O ATOM 432 CB ILE A 26 0.949 3.310 -1.661 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.463 4.264 -0.579 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.393 2.709 -1.247 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.489 5.370 -0.228 1.00 0.00 C ATOM 0 H ILE A 26 3.182 3.791 -2.628 1.00 0.00 H new ATOM 0 HA ILE A 26 2.239 1.716 -0.995 1.00 0.00 H new ATOM 0 HB ILE A 26 0.791 3.867 -2.584 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.688 3.691 0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.399 4.710 -0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.108 3.510 -1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.766 2.068 -2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.263 2.120 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.922 6.005 0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.282 5.968 -1.115 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.440 4.934 0.140 1.00 0.00 H new ATOM 447 N GLU A 27 1.413 1.530 -4.191 1.00 0.00 N ATOM 448 CA GLU A 27 0.909 0.629 -5.215 1.00 0.00 C ATOM 449 C GLU A 27 1.893 -0.511 -5.447 1.00 0.00 C ATOM 450 O GLU A 27 1.499 -1.638 -5.746 1.00 0.00 O ATOM 451 CB GLU A 27 0.661 1.390 -6.519 1.00 0.00 C ATOM 452 CG GLU A 27 -0.607 0.965 -7.240 1.00 0.00 C ATOM 453 CD GLU A 27 -1.858 1.226 -6.424 1.00 0.00 C ATOM 454 OE1 GLU A 27 -2.265 2.403 -6.321 1.00 0.00 O ATOM 455 OE2 GLU A 27 -2.432 0.255 -5.888 1.00 0.00 O ATOM 0 H GLU A 27 1.735 2.432 -4.541 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.037 0.209 -4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.605 2.457 -6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.513 1.244 -7.183 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.678 1.499 -8.188 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.547 -0.097 -7.477 1.00 0.00 H new ATOM 462 N LEU A 28 3.176 -0.206 -5.296 1.00 0.00 N ATOM 463 CA LEU A 28 4.226 -1.197 -5.474 1.00 0.00 C ATOM 464 C LEU A 28 4.131 -2.262 -4.384 1.00 0.00 C ATOM 465 O LEU A 28 4.162 -3.461 -4.669 1.00 0.00 O ATOM 466 CB LEU A 28 5.598 -0.495 -5.461 1.00 0.00 C ATOM 467 CG LEU A 28 6.813 -1.370 -5.131 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.067 -0.798 -5.773 1.00 0.00 C ATOM 469 CD2 LEU A 28 6.990 -1.480 -3.625 1.00 0.00 C ATOM 0 H LEU A 28 3.514 0.724 -5.050 1.00 0.00 H new ATOM 0 HA LEU A 28 4.105 -1.697 -6.435 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.759 -0.043 -6.440 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.558 0.319 -4.737 1.00 0.00 H new ATOM 0 HG LEU A 28 6.643 -2.368 -5.534 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.921 -1.430 -5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.938 -0.763 -6.855 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.242 0.209 -5.395 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.856 -2.104 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.142 -0.487 -3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.099 -1.928 -3.186 1.00 0.00 H new ATOM 481 N ILE A 29 3.998 -1.818 -3.140 1.00 0.00 N ATOM 482 CA ILE A 29 3.880 -2.738 -2.021 1.00 0.00 C ATOM 483 C ILE A 29 2.558 -3.490 -2.099 1.00 0.00 C ATOM 484 O ILE A 29 2.467 -4.650 -1.701 1.00 0.00 O ATOM 485 CB ILE A 29 3.975 -2.005 -0.668 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.234 -1.140 -0.613 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.974 -3.004 0.479 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.074 0.106 0.230 1.00 0.00 C ATOM 0 H ILE A 29 3.969 -0.831 -2.884 1.00 0.00 H new ATOM 0 HA ILE A 29 4.710 -3.441 -2.086 1.00 0.00 H new ATOM 0 HB ILE A 29 3.104 -1.357 -0.568 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.057 -1.735 -0.216 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.511 -0.850 -1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.042 -2.470 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.052 -3.585 0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.828 -3.674 0.379 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.006 0.672 0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.273 0.722 -0.179 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.828 -0.176 1.254 1.00 0.00 H new ATOM 500 N GLU A 30 1.539 -2.823 -2.631 1.00 0.00 N ATOM 501 CA GLU A 30 0.223 -3.430 -2.778 1.00 0.00 C ATOM 502 C GLU A 30 0.217 -4.397 -3.954 1.00 0.00 C ATOM 503 O GLU A 30 -0.469 -5.418 -3.930 1.00 0.00 O ATOM 504 CB GLU A 30 -0.842 -2.350 -2.982 1.00 0.00 C ATOM 505 CG GLU A 30 -2.235 -2.781 -2.554 1.00 0.00 C ATOM 506 CD GLU A 30 -3.325 -2.141 -3.389 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.146 -2.037 -4.621 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.359 -1.741 -2.813 1.00 0.00 O ATOM 0 H GLU A 30 1.600 -1.862 -2.967 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.008 -3.982 -1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.557 -1.460 -2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.865 -2.069 -4.035 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.315 -3.866 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.386 -2.522 -1.506 1.00 0.00 H new ATOM 515 N ASN A 31 0.992 -4.065 -4.983 1.00 0.00 N ATOM 516 CA ASN A 31 1.088 -4.898 -6.174 1.00 0.00 C ATOM 517 C ASN A 31 1.783 -6.220 -5.865 1.00 0.00 C ATOM 518 O ASN A 31 1.506 -7.239 -6.497 1.00 0.00 O ATOM 519 CB ASN A 31 1.841 -4.153 -7.278 1.00 0.00 C ATOM 520 CG ASN A 31 0.933 -3.254 -8.092 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.285 -3.253 -7.912 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.523 -2.480 -8.997 1.00 0.00 N ATOM 0 H ASN A 31 1.564 -3.221 -5.014 1.00 0.00 H new ATOM 0 HA ASN A 31 0.077 -5.118 -6.516 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.635 -3.554 -6.832 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.319 -4.876 -7.939 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.963 -1.854 -9.575 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.536 -2.512 -9.113 1.00 0.00 H new ATOM 529 N GLU A 32 2.675 -6.202 -4.881 1.00 0.00 N ATOM 530 CA GLU A 32 3.392 -7.406 -4.484 1.00 0.00 C ATOM 531 C GLU A 32 2.509 -8.249 -3.580 1.00 0.00 C ATOM 532 O GLU A 32 2.398 -9.463 -3.749 1.00 0.00 O ATOM 533 CB GLU A 32 4.695 -7.047 -3.766 1.00 0.00 C ATOM 534 CG GLU A 32 5.745 -8.144 -3.825 1.00 0.00 C ATOM 535 CD GLU A 32 6.792 -7.892 -4.892 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.305 -6.755 -4.964 1.00 0.00 O ATOM 537 OE2 GLU A 32 7.100 -8.831 -5.655 1.00 0.00 O ATOM 0 H GLU A 32 2.918 -5.369 -4.345 1.00 0.00 H new ATOM 0 HA GLU A 32 3.643 -7.977 -5.378 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.105 -6.139 -4.208 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.475 -6.822 -2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.234 -8.227 -2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.257 -9.099 -4.019 1.00 0.00 H new ATOM 544 N ILE A 33 1.865 -7.582 -2.633 1.00 0.00 N ATOM 545 CA ILE A 33 0.963 -8.241 -1.707 1.00 0.00 C ATOM 546 C ILE A 33 -0.239 -8.799 -2.464 1.00 0.00 C ATOM 547 O ILE A 33 -0.794 -9.834 -2.093 1.00 0.00 O ATOM 548 CB ILE A 33 0.493 -7.255 -0.612 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.697 -6.712 0.157 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.489 -7.912 0.355 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.419 -5.410 0.875 1.00 0.00 C ATOM 0 H ILE A 33 1.954 -6.576 -2.487 1.00 0.00 H new ATOM 0 HA ILE A 33 1.494 -9.062 -1.225 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.024 -6.433 -1.106 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.019 -7.457 0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.525 -6.565 -0.537 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.796 -7.188 1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.365 -8.257 -0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.008 -8.761 0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.318 -5.084 1.399 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.126 -4.650 0.150 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.613 -5.556 1.594 1.00 0.00 H new ATOM 563 N LYS A 34 -0.629 -8.112 -3.537 1.00 0.00 N ATOM 564 CA LYS A 34 -1.753 -8.550 -4.351 1.00 0.00 C ATOM 565 C LYS A 34 -1.373 -9.798 -5.139 1.00 0.00 C ATOM 566 O LYS A 34 -2.119 -10.776 -5.172 1.00 0.00 O ATOM 567 CB LYS A 34 -2.190 -7.431 -5.299 1.00 0.00 C ATOM 568 CG LYS A 34 -3.350 -6.608 -4.764 1.00 0.00 C ATOM 569 CD LYS A 34 -3.938 -5.703 -5.835 1.00 0.00 C ATOM 570 CE LYS A 34 -4.959 -4.741 -5.249 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.091 -4.495 -6.183 1.00 0.00 N ATOM 0 H LYS A 34 -0.183 -7.253 -3.859 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.589 -8.792 -3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.342 -6.772 -5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.474 -7.866 -6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.125 -7.274 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.010 -6.004 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.139 -5.139 -6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.410 -6.310 -6.608 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.343 -5.145 -4.312 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.472 -3.795 -5.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.765 -3.834 -5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.729 -4.085 -7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.572 -5.394 -6.389 1.00 0.00 H new ATOM 585 N ARG A 35 -0.196 -9.761 -5.753 1.00 0.00 N ATOM 586 CA ARG A 35 0.301 -10.896 -6.521 1.00 0.00 C ATOM 587 C ARG A 35 0.688 -12.045 -5.588 1.00 0.00 C ATOM 588 O ARG A 35 0.710 -13.207 -5.996 1.00 0.00 O ATOM 589 CB ARG A 35 1.505 -10.474 -7.370 1.00 0.00 C ATOM 590 CG ARG A 35 1.153 -10.181 -8.819 1.00 0.00 C ATOM 591 CD ARG A 35 2.172 -9.256 -9.463 1.00 0.00 C ATOM 592 NE ARG A 35 2.198 -9.396 -10.919 1.00 0.00 N ATOM 593 CZ ARG A 35 1.311 -8.831 -11.739 1.00 0.00 C ATOM 594 NH1 ARG A 35 0.322 -8.085 -11.258 1.00 0.00 N ATOM 595 NH2 ARG A 35 1.414 -9.014 -13.049 1.00 0.00 N ATOM 0 H ARG A 35 0.432 -8.957 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.493 -11.241 -7.184 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.958 -9.587 -6.928 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.256 -11.264 -7.339 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.103 -11.115 -9.379 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.164 -9.726 -8.869 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.940 -8.223 -9.202 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.162 -9.471 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 35 2.940 -9.960 -11.332 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.236 -7.940 -10.252 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.351 -7.658 -11.895 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.170 -9.585 -13.426 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.737 -8.583 -13.679 1.00 0.00 H new ATOM 609 N ARG A 36 0.992 -11.712 -4.333 1.00 0.00 N ATOM 610 CA ARG A 36 1.377 -12.709 -3.341 1.00 0.00 C ATOM 611 C ARG A 36 0.157 -13.374 -2.691 1.00 0.00 C ATOM 612 O ARG A 36 0.306 -14.151 -1.748 1.00 0.00 O ATOM 613 CB ARG A 36 2.247 -12.054 -2.264 1.00 0.00 C ATOM 614 CG ARG A 36 3.721 -11.990 -2.629 1.00 0.00 C ATOM 615 CD ARG A 36 4.581 -11.669 -1.418 1.00 0.00 C ATOM 616 NE ARG A 36 5.866 -11.083 -1.798 1.00 0.00 N ATOM 617 CZ ARG A 36 6.884 -10.903 -0.956 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.779 -11.261 0.320 1.00 0.00 N ATOM 619 NH2 ARG A 36 8.014 -10.363 -1.392 1.00 0.00 N ATOM 0 H ARG A 36 0.978 -10.755 -3.981 1.00 0.00 H new ATOM 0 HA ARG A 36 1.941 -13.488 -3.854 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.883 -11.043 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.136 -12.608 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.033 -12.943 -3.056 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.874 -11.232 -3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.046 -10.978 -0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.753 -12.580 -0.844 1.00 0.00 H new ATOM 0 HE ARG A 36 5.991 -10.794 -2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.914 -11.678 0.663 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.564 -11.119 0.956 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.103 -10.086 -2.370 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.794 -10.224 -0.750 1.00 0.00 H new ATOM 633 N SER A 37 -1.047 -13.070 -3.185 1.00 0.00 N ATOM 634 CA SER A 37 -2.264 -13.651 -2.625 1.00 0.00 C ATOM 635 C SER A 37 -2.412 -13.267 -1.158 1.00 0.00 C ATOM 636 O SER A 37 -2.899 -14.050 -0.342 1.00 0.00 O ATOM 637 CB SER A 37 -2.242 -15.174 -2.769 1.00 0.00 C ATOM 638 OG SER A 37 -3.540 -15.719 -2.616 1.00 0.00 O ATOM 0 H SER A 37 -1.201 -12.431 -3.964 1.00 0.00 H new ATOM 0 HA SER A 37 -3.118 -13.258 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.844 -15.444 -3.747 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.574 -15.603 -2.023 1.00 0.00 H new ATOM 0 HG SER A 37 -3.940 -15.383 -1.787 1.00 0.00 H new ATOM 644 N LEU A 38 -1.974 -12.057 -0.834 1.00 0.00 N ATOM 645 CA LEU A 38 -2.039 -11.553 0.532 1.00 0.00 C ATOM 646 C LEU A 38 -2.826 -10.244 0.589 1.00 0.00 C ATOM 647 O LEU A 38 -2.607 -9.415 1.472 1.00 0.00 O ATOM 648 CB LEU A 38 -0.621 -11.345 1.059 1.00 0.00 C ATOM 649 CG LEU A 38 -0.474 -11.447 2.574 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.598 -12.895 3.022 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.857 -10.866 3.014 1.00 0.00 C ATOM 0 H LEU A 38 -1.568 -11.403 -1.503 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.555 -12.282 1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.034 -12.082 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.272 -10.363 0.741 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.274 -10.872 3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.491 -12.951 4.105 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.575 -13.283 2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.183 -13.490 2.549 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.948 -10.945 4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.669 -11.417 2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.911 -9.817 2.721 1.00 0.00 H new ATOM 663 N GLY A 39 -3.749 -10.066 -0.358 1.00 0.00 N ATOM 664 CA GLY A 39 -4.562 -8.860 -0.397 1.00 0.00 C ATOM 665 C GLY A 39 -5.579 -8.794 0.728 1.00 0.00 C ATOM 666 O GLY A 39 -6.229 -7.769 0.915 1.00 0.00 O ATOM 0 H GLY A 39 -3.947 -10.738 -1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.911 -7.988 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.082 -8.810 -1.353 1.00 0.00 H new ATOM 670 N HIS A 40 -5.716 -9.873 1.492 1.00 0.00 N ATOM 671 CA HIS A 40 -6.649 -9.885 2.608 1.00 0.00 C ATOM 672 C HIS A 40 -5.992 -9.246 3.829 1.00 0.00 C ATOM 673 O HIS A 40 -6.658 -8.614 4.648 1.00 0.00 O ATOM 674 CB HIS A 40 -7.092 -11.314 2.928 1.00 0.00 C ATOM 675 CG HIS A 40 -5.955 -12.246 3.213 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.401 -13.071 2.257 1.00 0.00 N ATOM 677 CD2 HIS A 40 -5.269 -12.482 4.356 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.424 -13.775 2.799 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.323 -13.436 4.071 1.00 0.00 N ATOM 0 H HIS A 40 -5.198 -10.741 1.359 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.534 -9.311 2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.759 -11.294 3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.668 -11.703 2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.435 -12.009 5.313 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.812 -14.504 2.289 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.651 -13.821 4.735 1.00 0.00 H new ATOM 688 N ILE A 41 -4.672 -9.403 3.926 1.00 0.00 N ATOM 689 CA ILE A 41 -3.907 -8.833 5.023 1.00 0.00 C ATOM 690 C ILE A 41 -4.042 -7.307 5.018 1.00 0.00 C ATOM 691 O ILE A 41 -4.051 -6.662 6.067 1.00 0.00 O ATOM 692 CB ILE A 41 -2.411 -9.261 4.923 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.755 -9.249 6.303 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.621 -8.398 3.937 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.430 -10.181 7.282 1.00 0.00 C ATOM 0 H ILE A 41 -4.112 -9.924 3.251 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.303 -9.211 5.966 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.394 -10.279 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.707 -9.531 6.204 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.776 -8.235 6.701 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.586 -8.737 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.062 -8.484 2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.652 -7.357 4.259 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.920 -10.129 8.244 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.472 -9.885 7.407 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.386 -11.202 6.902 1.00 0.00 H new