USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.32! C(o=-1.3!,f=-11!) USER MOD Single : A 18 GLN : amide:sc= -6.71! C(o=-6.7!,f=-8.7!) USER MOD Single : A 19 THR OG1 : rot 80:sc= 0.405 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= -0.038 (180deg=-0.281) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -7:sc= 1.1 USER MOD Single : A 29 GLN : amide:sc= -4.16! C(o=-4.2!,f=-4.4!) USER MOD Single : A 30 LYS NZ :NH3+ -141:sc= 0.226 (180deg=-0.0244) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 178:sc= -1.31 (180deg=-1.48) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 160:sc= -0.0434 (180deg=-0.272) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.0278 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.267 -10.380 -0.053 1.00 0.00 N ATOM 180 CA SER A 15 -8.486 -10.237 0.734 1.00 0.00 C ATOM 181 C SER A 15 -8.334 -9.133 1.776 1.00 0.00 C ATOM 182 O SER A 15 -7.256 -8.562 1.938 1.00 0.00 O ATOM 183 CB SER A 15 -8.833 -11.559 1.421 1.00 0.00 C ATOM 184 OG SER A 15 -9.362 -12.492 0.495 1.00 0.00 O ATOM 0 HA SER A 15 -9.296 -9.964 0.057 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.941 -11.974 1.890 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.557 -11.380 2.216 1.00 0.00 H new ATOM 0 HG SER A 15 -9.574 -13.329 0.959 1.00 0.00 H new ATOM 190 N ASN A 16 -9.422 -8.840 2.481 1.00 0.00 N ATOM 191 CA ASN A 16 -9.410 -7.804 3.508 1.00 0.00 C ATOM 192 C ASN A 16 -8.401 -8.135 4.603 1.00 0.00 C ATOM 193 O ASN A 16 -7.468 -7.372 4.854 1.00 0.00 O ATOM 194 CB ASN A 16 -10.805 -7.645 4.116 1.00 0.00 C ATOM 195 CG ASN A 16 -11.456 -8.978 4.428 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.148 -9.993 3.803 1.00 0.00 O ATOM 197 ND2 ASN A 16 -12.363 -8.982 5.398 1.00 0.00 N ATOM 0 H ASN A 16 -10.322 -9.305 2.360 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.115 -6.865 3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.735 -7.056 5.030 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.438 -7.088 3.425 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.835 -9.850 5.651 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.587 -8.117 5.890 1.00 0.00 H new ATOM 204 N ASP A 17 -8.594 -9.279 5.252 1.00 0.00 N ATOM 205 CA ASP A 17 -7.700 -9.712 6.319 1.00 0.00 C ATOM 206 C ASP A 17 -6.296 -9.971 5.781 1.00 0.00 C ATOM 207 O ASP A 17 -5.309 -9.503 6.346 1.00 0.00 O ATOM 208 CB ASP A 17 -8.244 -10.976 6.988 1.00 0.00 C ATOM 209 CG ASP A 17 -8.324 -12.149 6.030 1.00 0.00 C ATOM 210 OD1 ASP A 17 -9.297 -12.214 5.251 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.412 -13.001 6.061 1.00 0.00 O ATOM 0 H ASP A 17 -9.361 -9.922 5.057 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.645 -8.913 7.059 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.605 -11.241 7.830 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.236 -10.772 7.392 1.00 0.00 H new ATOM 216 N GLN A 18 -6.217 -10.721 4.686 1.00 0.00 N ATOM 217 CA GLN A 18 -4.934 -11.043 4.073 1.00 0.00 C ATOM 218 C GLN A 18 -4.025 -9.820 4.038 1.00 0.00 C ATOM 219 O GLN A 18 -2.891 -9.861 4.516 1.00 0.00 O ATOM 220 CB GLN A 18 -5.142 -11.579 2.656 1.00 0.00 C ATOM 221 CG GLN A 18 -5.416 -13.074 2.604 1.00 0.00 C ATOM 222 CD GLN A 18 -5.548 -13.595 1.187 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.483 -12.831 0.224 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.733 -14.903 1.051 1.00 0.00 N ATOM 0 H GLN A 18 -7.025 -11.116 4.206 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.454 -11.812 4.678 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.976 -11.049 2.195 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.256 -11.360 2.060 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.609 -13.605 3.108 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.332 -13.291 3.153 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.781 -15.500 1.877 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.827 -15.311 0.121 1.00 0.00 H new ATOM 233 N THR A 19 -4.529 -8.730 3.467 1.00 0.00 N ATOM 234 CA THR A 19 -3.762 -7.494 3.368 1.00 0.00 C ATOM 235 C THR A 19 -3.399 -6.960 4.749 1.00 0.00 C ATOM 236 O THR A 19 -2.238 -6.656 5.022 1.00 0.00 O ATOM 237 CB THR A 19 -4.540 -6.410 2.598 1.00 0.00 C ATOM 238 OG1 THR A 19 -4.853 -6.875 1.281 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.732 -5.125 2.510 1.00 0.00 C ATOM 0 H THR A 19 -5.465 -8.678 3.066 1.00 0.00 H new ATOM 0 HA THR A 19 -2.849 -7.731 2.822 1.00 0.00 H new ATOM 0 HB THR A 19 -5.464 -6.203 3.138 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.639 -7.460 1.319 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.301 -4.374 1.962 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.521 -4.759 3.515 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.794 -5.320 1.990 1.00 0.00 H new ATOM 247 N ILE A 20 -4.400 -6.848 5.616 1.00 0.00 N ATOM 248 CA ILE A 20 -4.185 -6.352 6.970 1.00 0.00 C ATOM 249 C ILE A 20 -2.916 -6.941 7.576 1.00 0.00 C ATOM 250 O ILE A 20 -2.009 -6.210 7.973 1.00 0.00 O ATOM 251 CB ILE A 20 -5.379 -6.680 7.886 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.583 -5.809 7.523 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.996 -6.482 9.345 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.854 -6.206 8.240 1.00 0.00 C ATOM 0 H ILE A 20 -5.367 -7.094 5.405 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.081 -5.269 6.897 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.654 -7.725 7.741 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.353 -4.770 7.757 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.750 -5.864 6.447 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.850 -6.718 9.980 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.164 -7.141 9.596 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.699 -5.446 9.506 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.666 -5.546 7.934 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.108 -7.235 7.987 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.705 -6.124 9.317 1.00 0.00 H new ATOM 266 N GLU A 21 -2.859 -8.267 7.643 1.00 0.00 N ATOM 267 CA GLU A 21 -1.699 -8.954 8.200 1.00 0.00 C ATOM 268 C GLU A 21 -0.471 -8.752 7.318 1.00 0.00 C ATOM 269 O GLU A 21 0.633 -8.523 7.814 1.00 0.00 O ATOM 270 CB GLU A 21 -1.990 -10.448 8.354 1.00 0.00 C ATOM 271 CG GLU A 21 -3.204 -10.747 9.218 1.00 0.00 C ATOM 272 CD GLU A 21 -3.188 -12.154 9.781 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.317 -13.111 8.989 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.046 -12.299 11.013 1.00 0.00 O ATOM 0 H GLU A 21 -3.601 -8.887 7.319 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.493 -8.528 9.182 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.142 -10.883 7.366 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.117 -10.937 8.787 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.245 -10.032 10.039 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.109 -10.607 8.627 1.00 0.00 H new ATOM 281 N LEU A 22 -0.671 -8.839 6.007 1.00 0.00 N ATOM 282 CA LEU A 22 0.420 -8.666 5.054 1.00 0.00 C ATOM 283 C LEU A 22 1.182 -7.373 5.327 1.00 0.00 C ATOM 284 O LEU A 22 2.365 -7.260 5.007 1.00 0.00 O ATOM 285 CB LEU A 22 -0.122 -8.659 3.624 1.00 0.00 C ATOM 286 CG LEU A 22 -0.318 -10.030 2.974 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.931 -9.881 1.590 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.005 -10.777 2.896 1.00 0.00 C ATOM 0 H LEU A 22 -1.578 -9.028 5.580 1.00 0.00 H new ATOM 0 HA LEU A 22 1.108 -9.503 5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.079 -8.138 3.622 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.558 -8.078 3.002 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.003 -10.610 3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.063 -10.866 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.899 -9.387 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.271 -9.283 0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.847 -11.750 2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.713 -10.201 2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.404 -10.916 3.901 1.00 0.00 H new ATOM 300 N GLU A 23 0.496 -6.402 5.922 1.00 0.00 N ATOM 301 CA GLU A 23 1.110 -5.118 6.239 1.00 0.00 C ATOM 302 C GLU A 23 1.701 -5.130 7.646 1.00 0.00 C ATOM 303 O GLU A 23 2.844 -4.725 7.856 1.00 0.00 O ATOM 304 CB GLU A 23 0.081 -3.992 6.116 1.00 0.00 C ATOM 305 CG GLU A 23 -0.591 -3.928 4.755 1.00 0.00 C ATOM 306 CD GLU A 23 -1.106 -2.541 4.423 1.00 0.00 C ATOM 307 OE1 GLU A 23 -0.294 -1.694 3.994 1.00 0.00 O ATOM 308 OE2 GLU A 23 -2.320 -2.302 4.592 1.00 0.00 O ATOM 0 H GLU A 23 -0.484 -6.480 6.194 1.00 0.00 H new ATOM 0 HA GLU A 23 1.916 -4.944 5.526 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.682 -4.123 6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.572 -3.039 6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.118 -4.241 3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.420 -4.635 4.730 1.00 0.00 H new ATOM 315 N LYS A 24 0.913 -5.597 8.609 1.00 0.00 N ATOM 316 CA LYS A 24 1.356 -5.663 9.996 1.00 0.00 C ATOM 317 C LYS A 24 2.667 -6.433 10.112 1.00 0.00 C ATOM 318 O LYS A 24 3.347 -6.371 11.137 1.00 0.00 O ATOM 319 CB LYS A 24 0.284 -6.327 10.864 1.00 0.00 C ATOM 320 CG LYS A 24 -1.024 -5.555 10.912 1.00 0.00 C ATOM 321 CD LYS A 24 -2.176 -6.438 11.362 1.00 0.00 C ATOM 322 CE LYS A 24 -2.280 -6.490 12.878 1.00 0.00 C ATOM 323 NZ LYS A 24 -2.722 -5.188 13.449 1.00 0.00 N ATOM 0 H LYS A 24 -0.037 -5.936 8.454 1.00 0.00 H new ATOM 0 HA LYS A 24 1.521 -4.645 10.348 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.090 -7.330 10.484 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.668 -6.439 11.878 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.924 -4.710 11.593 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.242 -5.145 9.926 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.110 -6.060 10.945 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.037 -7.446 10.971 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.984 -7.271 13.167 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.312 -6.761 13.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.118 -5.342 14.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.908 -4.543 13.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.448 -4.768 12.834 1.00 0.00 H new ATOM 337 N LYS A 25 3.018 -7.159 9.056 1.00 0.00 N ATOM 338 CA LYS A 25 4.249 -7.939 9.037 1.00 0.00 C ATOM 339 C LYS A 25 5.402 -7.122 8.463 1.00 0.00 C ATOM 340 O LYS A 25 6.421 -6.918 9.123 1.00 0.00 O ATOM 341 CB LYS A 25 4.056 -9.216 8.217 1.00 0.00 C ATOM 342 CG LYS A 25 5.226 -10.181 8.308 1.00 0.00 C ATOM 343 CD LYS A 25 5.365 -10.757 9.707 1.00 0.00 C ATOM 344 CE LYS A 25 6.191 -12.034 9.704 1.00 0.00 C ATOM 345 NZ LYS A 25 6.047 -12.791 10.978 1.00 0.00 N ATOM 0 H LYS A 25 2.466 -7.223 8.201 1.00 0.00 H new ATOM 0 HA LYS A 25 4.494 -8.209 10.064 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.152 -9.722 8.556 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.899 -8.947 7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.087 -10.991 7.592 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.146 -9.666 8.032 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.834 -10.021 10.360 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.376 -10.963 10.117 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.882 -12.664 8.870 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.241 -11.787 9.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.625 -13.654 10.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.366 -12.199 11.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.049 -13.049 11.118 1.00 0.00 H new ATOM 359 N PHE A 26 5.234 -6.656 7.230 1.00 0.00 N ATOM 360 CA PHE A 26 6.261 -5.861 6.566 1.00 0.00 C ATOM 361 C PHE A 26 6.797 -4.778 7.499 1.00 0.00 C ATOM 362 O PHE A 26 7.997 -4.505 7.523 1.00 0.00 O ATOM 363 CB PHE A 26 5.699 -5.221 5.295 1.00 0.00 C ATOM 364 CG PHE A 26 6.508 -4.057 4.801 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.279 -2.780 5.289 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.499 -4.239 3.849 1.00 0.00 C ATOM 367 CE1 PHE A 26 7.022 -1.707 4.835 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.246 -3.169 3.393 1.00 0.00 C ATOM 369 CZ PHE A 26 8.008 -1.902 3.887 1.00 0.00 C ATOM 0 H PHE A 26 4.396 -6.815 6.670 1.00 0.00 H new ATOM 0 HA PHE A 26 7.082 -6.525 6.297 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.647 -5.976 4.510 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.679 -4.889 5.486 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.511 -2.622 6.032 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.690 -5.228 3.459 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.832 -0.716 5.221 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.015 -3.324 2.651 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.591 -1.065 3.533 1.00 0.00 H new ATOM 379 N GLU A 27 5.899 -4.166 8.263 1.00 0.00 N ATOM 380 CA GLU A 27 6.282 -3.112 9.196 1.00 0.00 C ATOM 381 C GLU A 27 7.329 -3.616 10.185 1.00 0.00 C ATOM 382 O GLU A 27 8.358 -2.974 10.399 1.00 0.00 O ATOM 383 CB GLU A 27 5.054 -2.599 9.953 1.00 0.00 C ATOM 384 CG GLU A 27 3.897 -2.215 9.046 1.00 0.00 C ATOM 385 CD GLU A 27 3.949 -0.761 8.619 1.00 0.00 C ATOM 386 OE1 GLU A 27 3.880 0.120 9.502 1.00 0.00 O ATOM 387 OE2 GLU A 27 4.059 -0.504 7.402 1.00 0.00 O ATOM 0 H GLU A 27 4.902 -4.381 8.255 1.00 0.00 H new ATOM 0 HA GLU A 27 6.714 -2.293 8.622 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.719 -3.368 10.649 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.341 -1.733 10.549 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.908 -2.851 8.161 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.956 -2.405 9.563 1.00 0.00 H new ATOM 394 N THR A 28 7.059 -4.770 10.788 1.00 0.00 N ATOM 395 CA THR A 28 7.975 -5.360 11.755 1.00 0.00 C ATOM 396 C THR A 28 9.218 -5.914 11.069 1.00 0.00 C ATOM 397 O THR A 28 10.289 -5.989 11.670 1.00 0.00 O ATOM 398 CB THR A 28 7.298 -6.488 12.555 1.00 0.00 C ATOM 399 OG1 THR A 28 6.794 -7.488 11.662 1.00 0.00 O ATOM 400 CG2 THR A 28 6.161 -5.942 13.406 1.00 0.00 C ATOM 0 H THR A 28 6.212 -5.314 10.623 1.00 0.00 H new ATOM 0 HA THR A 28 8.266 -4.564 12.440 1.00 0.00 H new ATOM 0 HB THR A 28 8.043 -6.932 13.215 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.893 -7.180 10.737 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.698 -6.758 13.962 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.552 -5.203 14.105 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.417 -5.474 12.762 1.00 0.00 H new ATOM 408 N GLN A 29 9.068 -6.301 9.806 1.00 0.00 N ATOM 409 CA GLN A 29 10.180 -6.849 9.038 1.00 0.00 C ATOM 410 C GLN A 29 9.966 -6.637 7.543 1.00 0.00 C ATOM 411 O GLN A 29 9.107 -7.273 6.931 1.00 0.00 O ATOM 412 CB GLN A 29 10.346 -8.341 9.335 1.00 0.00 C ATOM 413 CG GLN A 29 11.783 -8.825 9.233 1.00 0.00 C ATOM 414 CD GLN A 29 11.883 -10.331 9.093 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.107 -11.075 9.693 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.842 -10.789 8.298 1.00 0.00 N ATOM 0 H GLN A 29 8.188 -6.245 9.293 1.00 0.00 H new ATOM 0 HA GLN A 29 11.088 -6.323 9.335 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.972 -8.547 10.338 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.729 -8.912 8.641 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.262 -8.352 8.376 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.333 -8.509 10.120 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.463 -10.136 7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.958 -11.794 8.165 1.00 0.00 H new ATOM 425 N LYS A 30 10.751 -5.738 6.960 1.00 0.00 N ATOM 426 CA LYS A 30 10.650 -5.441 5.536 1.00 0.00 C ATOM 427 C LYS A 30 10.817 -6.707 4.703 1.00 0.00 C ATOM 428 O LYS A 30 10.216 -6.845 3.637 1.00 0.00 O ATOM 429 CB LYS A 30 11.705 -4.409 5.133 1.00 0.00 C ATOM 430 CG LYS A 30 11.668 -3.142 5.970 1.00 0.00 C ATOM 431 CD LYS A 30 10.469 -2.276 5.619 1.00 0.00 C ATOM 432 CE LYS A 30 10.218 -1.216 6.680 1.00 0.00 C ATOM 433 NZ LYS A 30 9.581 -1.789 7.897 1.00 0.00 N ATOM 0 H LYS A 30 11.465 -5.202 7.452 1.00 0.00 H new ATOM 0 HA LYS A 30 9.658 -5.031 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.693 -4.861 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.562 -4.146 4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.631 -3.404 7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.586 -2.575 5.814 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.636 -1.795 4.655 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.584 -2.903 5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.162 -0.744 6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.578 -0.435 6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.870 -1.124 8.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.120 -2.690 7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.307 -1.954 8.623 1.00 0.00 H new ATOM 447 N TYR A 31 11.636 -7.630 5.195 1.00 0.00 N ATOM 448 CA TYR A 31 11.883 -8.885 4.495 1.00 0.00 C ATOM 449 C TYR A 31 11.488 -10.078 5.360 1.00 0.00 C ATOM 450 O TYR A 31 11.318 -9.951 6.574 1.00 0.00 O ATOM 451 CB TYR A 31 13.358 -8.992 4.102 1.00 0.00 C ATOM 452 CG TYR A 31 13.918 -7.722 3.501 1.00 0.00 C ATOM 453 CD1 TYR A 31 14.348 -6.678 4.309 1.00 0.00 C ATOM 454 CD2 TYR A 31 14.017 -7.568 2.123 1.00 0.00 C ATOM 455 CE1 TYR A 31 14.859 -5.516 3.764 1.00 0.00 C ATOM 456 CE2 TYR A 31 14.529 -6.411 1.569 1.00 0.00 C ATOM 457 CZ TYR A 31 14.948 -5.387 2.393 1.00 0.00 C ATOM 458 OH TYR A 31 15.458 -4.232 1.846 1.00 0.00 O ATOM 0 H TYR A 31 12.140 -7.533 6.076 1.00 0.00 H new ATOM 0 HA TYR A 31 11.271 -8.895 3.593 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.942 -9.255 4.984 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.477 -9.806 3.387 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.282 -6.776 5.382 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.688 -8.367 1.475 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.187 -4.713 4.407 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.601 -6.309 0.496 1.00 0.00 H new ATOM 0 HH TYR A 31 15.453 -4.303 0.869 1.00 0.00 H new ATOM 468 N LEU A 32 11.345 -11.237 4.727 1.00 0.00 N ATOM 469 CA LEU A 32 10.971 -12.455 5.437 1.00 0.00 C ATOM 470 C LEU A 32 11.669 -13.671 4.837 1.00 0.00 C ATOM 471 O LEU A 32 11.496 -13.980 3.659 1.00 0.00 O ATOM 472 CB LEU A 32 9.455 -12.650 5.392 1.00 0.00 C ATOM 473 CG LEU A 32 8.615 -11.527 6.003 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.180 -11.603 5.506 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.660 -11.593 7.522 1.00 0.00 C ATOM 0 H LEU A 32 11.482 -11.359 3.724 1.00 0.00 H new ATOM 0 HA LEU A 32 11.287 -12.353 6.475 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.156 -12.775 4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.213 -13.579 5.908 1.00 0.00 H new ATOM 0 HG LEU A 32 9.036 -10.572 5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.598 -10.796 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.165 -11.505 4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.747 -12.562 5.789 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.057 -10.787 7.939 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.265 -12.552 7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.691 -11.488 7.860 1.00 0.00 H new ATOM 487 N SER A 33 12.458 -14.359 5.657 1.00 0.00 N ATOM 488 CA SER A 33 13.184 -15.541 5.207 1.00 0.00 C ATOM 489 C SER A 33 12.219 -16.619 4.722 1.00 0.00 C ATOM 490 O SER A 33 11.055 -16.671 5.119 1.00 0.00 O ATOM 491 CB SER A 33 14.054 -16.092 6.338 1.00 0.00 C ATOM 492 OG SER A 33 14.684 -15.043 7.054 1.00 0.00 O ATOM 0 H SER A 33 12.611 -14.118 6.636 1.00 0.00 H new ATOM 0 HA SER A 33 13.824 -15.249 4.375 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.441 -16.683 7.018 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.810 -16.761 5.927 1.00 0.00 H new ATOM 0 HG SER A 33 15.233 -15.421 7.773 1.00 0.00 H new ATOM 498 N PRO A 34 12.714 -17.501 3.841 1.00 0.00 N ATOM 499 CA PRO A 34 11.914 -18.594 3.281 1.00 0.00 C ATOM 500 C PRO A 34 11.151 -19.362 4.355 1.00 0.00 C ATOM 501 O PRO A 34 9.972 -19.683 4.204 1.00 0.00 O ATOM 502 CB PRO A 34 12.959 -19.496 2.620 1.00 0.00 C ATOM 503 CG PRO A 34 14.092 -18.586 2.292 1.00 0.00 C ATOM 504 CD PRO A 34 14.092 -17.499 3.323 1.00 0.00 C ATOM 0 HA PRO A 34 11.150 -18.230 2.594 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.274 -20.295 3.292 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.561 -19.972 1.724 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.038 -19.128 2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.975 -18.169 1.292 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.816 -17.698 4.113 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.353 -16.535 2.887 1.00 0.00 H new ATOM 512 N PRO A 35 11.837 -19.666 5.467 1.00 0.00 N ATOM 513 CA PRO A 35 11.243 -20.399 6.589 1.00 0.00 C ATOM 514 C PRO A 35 9.887 -19.833 6.998 1.00 0.00 C ATOM 515 O PRO A 35 8.961 -20.581 7.310 1.00 0.00 O ATOM 516 CB PRO A 35 12.262 -20.213 7.715 1.00 0.00 C ATOM 517 CG PRO A 35 13.559 -19.986 7.018 1.00 0.00 C ATOM 518 CD PRO A 35 13.245 -19.315 5.715 1.00 0.00 C ATOM 0 HA PRO A 35 11.052 -21.442 6.338 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.000 -19.367 8.350 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.307 -21.092 8.358 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.218 -19.364 7.623 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.077 -20.930 6.850 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.383 -18.236 5.778 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.893 -19.673 4.915 1.00 0.00 H new ATOM 526 N GLU A 36 9.778 -18.508 6.995 1.00 0.00 N ATOM 527 CA GLU A 36 8.535 -17.844 7.367 1.00 0.00 C ATOM 528 C GLU A 36 7.615 -17.695 6.158 1.00 0.00 C ATOM 529 O GLU A 36 6.562 -18.328 6.085 1.00 0.00 O ATOM 530 CB GLU A 36 8.827 -16.469 7.971 1.00 0.00 C ATOM 531 CG GLU A 36 9.978 -16.472 8.963 1.00 0.00 C ATOM 532 CD GLU A 36 9.527 -16.773 10.379 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.992 -17.878 10.609 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.709 -15.904 11.258 1.00 0.00 O ATOM 0 H GLU A 36 10.535 -17.874 6.739 1.00 0.00 H new ATOM 0 HA GLU A 36 8.032 -18.461 8.111 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.053 -15.769 7.167 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.930 -16.102 8.470 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.716 -17.213 8.655 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.473 -15.501 8.942 1.00 0.00 H new ATOM 541 N ARG A 37 8.021 -16.853 5.213 1.00 0.00 N ATOM 542 CA ARG A 37 7.233 -16.619 4.009 1.00 0.00 C ATOM 543 C ARG A 37 6.509 -17.891 3.577 1.00 0.00 C ATOM 544 O ARG A 37 5.387 -17.840 3.074 1.00 0.00 O ATOM 545 CB ARG A 37 8.130 -16.120 2.876 1.00 0.00 C ATOM 546 CG ARG A 37 7.401 -15.263 1.854 1.00 0.00 C ATOM 547 CD ARG A 37 8.294 -14.928 0.669 1.00 0.00 C ATOM 548 NE ARG A 37 9.117 -16.065 0.265 1.00 0.00 N ATOM 549 CZ ARG A 37 10.286 -16.361 0.823 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.766 -15.608 1.803 1.00 0.00 N ATOM 551 NH2 ARG A 37 10.977 -17.412 0.401 1.00 0.00 N ATOM 0 H ARG A 37 8.891 -16.322 5.258 1.00 0.00 H new ATOM 0 HA ARG A 37 6.488 -15.857 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.951 -15.543 3.301 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.572 -16.978 2.369 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.513 -15.789 1.504 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.061 -14.342 2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.677 -14.610 -0.172 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.938 -14.088 0.927 1.00 0.00 H new ATOM 0 HE ARG A 37 8.776 -16.664 -0.486 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.238 -14.799 2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.664 -15.837 2.230 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.611 -17.994 -0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.874 -17.638 0.830 1.00 0.00 H new ATOM 565 N LYS A 38 7.160 -19.032 3.776 1.00 0.00 N ATOM 566 CA LYS A 38 6.581 -20.319 3.408 1.00 0.00 C ATOM 567 C LYS A 38 5.337 -20.613 4.241 1.00 0.00 C ATOM 568 O LYS A 38 4.280 -20.939 3.701 1.00 0.00 O ATOM 569 CB LYS A 38 7.609 -21.437 3.595 1.00 0.00 C ATOM 570 CG LYS A 38 8.476 -21.676 2.371 1.00 0.00 C ATOM 571 CD LYS A 38 9.554 -22.712 2.645 1.00 0.00 C ATOM 572 CE LYS A 38 10.823 -22.068 3.182 1.00 0.00 C ATOM 573 NZ LYS A 38 12.022 -22.916 2.937 1.00 0.00 N ATOM 0 H LYS A 38 8.090 -19.092 4.191 1.00 0.00 H new ATOM 0 HA LYS A 38 6.292 -20.272 2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.250 -21.192 4.442 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.088 -22.360 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.852 -22.009 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.940 -20.739 2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.183 -23.443 3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.780 -23.254 1.727 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.964 -21.095 2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.716 -21.891 4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.866 -22.442 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.899 -23.835 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.140 -23.064 1.914 1.00 0.00 H new ATOM 587 N ARG A 39 5.471 -20.496 5.558 1.00 0.00 N ATOM 588 CA ARG A 39 4.358 -20.749 6.465 1.00 0.00 C ATOM 589 C ARG A 39 3.298 -19.658 6.343 1.00 0.00 C ATOM 590 O ARG A 39 2.100 -19.928 6.434 1.00 0.00 O ATOM 591 CB ARG A 39 4.857 -20.831 7.909 1.00 0.00 C ATOM 592 CG ARG A 39 5.509 -22.160 8.253 1.00 0.00 C ATOM 593 CD ARG A 39 6.452 -22.028 9.439 1.00 0.00 C ATOM 594 NE ARG A 39 6.921 -23.327 9.913 1.00 0.00 N ATOM 595 CZ ARG A 39 6.153 -24.192 10.566 1.00 0.00 C ATOM 596 NH1 ARG A 39 4.885 -23.897 10.821 1.00 0.00 N ATOM 597 NH2 ARG A 39 6.652 -25.354 10.966 1.00 0.00 N ATOM 0 H ARG A 39 6.339 -20.228 6.021 1.00 0.00 H new ATOM 0 HA ARG A 39 3.907 -21.702 6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.574 -20.028 8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.019 -20.662 8.585 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.738 -22.897 8.480 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.060 -22.531 7.389 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.308 -21.415 9.155 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.943 -21.508 10.251 1.00 0.00 H new ATOM 0 HE ARG A 39 7.891 -23.584 9.733 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.498 -23.004 10.515 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.297 -24.563 11.323 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.627 -25.584 10.772 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.061 -26.017 11.467 1.00 0.00 H new ATOM 611 N LEU A 40 3.747 -18.425 6.138 1.00 0.00 N ATOM 612 CA LEU A 40 2.838 -17.292 6.004 1.00 0.00 C ATOM 613 C LEU A 40 1.874 -17.502 4.841 1.00 0.00 C ATOM 614 O LEU A 40 0.659 -17.391 5.001 1.00 0.00 O ATOM 615 CB LEU A 40 3.630 -15.999 5.798 1.00 0.00 C ATOM 616 CG LEU A 40 2.871 -14.698 6.064 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.576 -14.546 7.548 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.664 -13.505 5.551 1.00 0.00 C ATOM 0 H LEU A 40 4.735 -18.184 6.061 1.00 0.00 H new ATOM 0 HA LEU A 40 2.257 -17.213 6.923 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.505 -16.025 6.447 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.995 -15.980 4.771 1.00 0.00 H new ATOM 0 HG LEU A 40 1.922 -14.736 5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.036 -13.615 7.718 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.968 -15.385 7.886 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.513 -14.529 8.105 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.110 -12.588 5.748 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.628 -13.463 6.059 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.824 -13.609 4.478 1.00 0.00 H new ATOM 630 N ALA A 41 2.424 -17.808 3.671 1.00 0.00 N ATOM 631 CA ALA A 41 1.613 -18.038 2.482 1.00 0.00 C ATOM 632 C ALA A 41 0.481 -19.018 2.771 1.00 0.00 C ATOM 633 O ALA A 41 -0.548 -19.012 2.094 1.00 0.00 O ATOM 634 CB ALA A 41 2.480 -18.553 1.343 1.00 0.00 C ATOM 0 H ALA A 41 3.428 -17.902 3.521 1.00 0.00 H new ATOM 0 HA ALA A 41 1.170 -17.087 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.861 -18.720 0.462 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.250 -17.818 1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.951 -19.491 1.639 1.00 0.00 H new ATOM 640 N LYS A 42 0.676 -19.859 3.781 1.00 0.00 N ATOM 641 CA LYS A 42 -0.329 -20.845 4.162 1.00 0.00 C ATOM 642 C LYS A 42 -1.288 -20.271 5.200 1.00 0.00 C ATOM 643 O LYS A 42 -2.464 -20.631 5.238 1.00 0.00 O ATOM 644 CB LYS A 42 0.345 -22.103 4.714 1.00 0.00 C ATOM 645 CG LYS A 42 -0.627 -23.087 5.343 1.00 0.00 C ATOM 646 CD LYS A 42 -1.227 -24.019 4.304 1.00 0.00 C ATOM 647 CE LYS A 42 -2.280 -24.930 4.915 1.00 0.00 C ATOM 648 NZ LYS A 42 -2.428 -26.199 4.150 1.00 0.00 N ATOM 0 H LYS A 42 1.522 -19.878 4.351 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.901 -21.108 3.272 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.882 -22.601 3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.086 -21.811 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.112 -23.673 6.104 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.424 -22.541 5.847 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.674 -23.432 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.438 -24.623 3.856 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.009 -25.157 5.946 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.237 -24.410 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.155 -26.792 4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.711 -25.984 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.521 -26.708 4.144 1.00 0.00 H new ATOM 662 N MET A 43 -0.778 -19.377 6.040 1.00 0.00 N ATOM 663 CA MET A 43 -1.591 -18.752 7.077 1.00 0.00 C ATOM 664 C MET A 43 -2.566 -17.748 6.472 1.00 0.00 C ATOM 665 O MET A 43 -3.718 -17.652 6.898 1.00 0.00 O ATOM 666 CB MET A 43 -0.697 -18.056 8.106 1.00 0.00 C ATOM 667 CG MET A 43 -1.431 -17.031 8.954 1.00 0.00 C ATOM 668 SD MET A 43 -0.659 -16.779 10.563 1.00 0.00 S ATOM 669 CE MET A 43 0.848 -15.935 10.087 1.00 0.00 C ATOM 0 H MET A 43 0.194 -19.069 6.023 1.00 0.00 H new ATOM 0 HA MET A 43 -2.165 -19.534 7.574 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.256 -18.808 8.760 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.126 -17.564 7.587 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.466 -16.082 8.420 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.462 -17.355 9.097 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.419 -15.679 10.979 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.445 -16.587 9.449 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.599 -15.024 9.542 1.00 0.00 H new ATOM 679 N LEU A 44 -2.099 -17.002 5.478 1.00 0.00 N ATOM 680 CA LEU A 44 -2.931 -16.004 4.814 1.00 0.00 C ATOM 681 C LEU A 44 -3.598 -16.590 3.573 1.00 0.00 C ATOM 682 O LEU A 44 -4.373 -15.914 2.897 1.00 0.00 O ATOM 683 CB LEU A 44 -2.090 -14.786 4.427 1.00 0.00 C ATOM 684 CG LEU A 44 -1.284 -14.142 5.555 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.324 -13.102 4.999 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.213 -13.516 6.585 1.00 0.00 C ATOM 0 H LEU A 44 -1.149 -17.069 5.113 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.710 -15.694 5.511 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.400 -15.082 3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.753 -14.031 4.004 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.700 -14.920 6.047 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.241 -12.654 5.817 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.364 -13.578 4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.888 -12.327 4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.622 -13.062 7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.824 -12.751 6.106 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.859 -14.285 7.007 1.00 0.00 H new ATOM 698 N GLN A 45 -3.294 -17.851 3.283 1.00 0.00 N ATOM 699 CA GLN A 45 -3.866 -18.527 2.125 1.00 0.00 C ATOM 700 C GLN A 45 -3.321 -17.940 0.828 1.00 0.00 C ATOM 701 O GLN A 45 -3.972 -18.002 -0.216 1.00 0.00 O ATOM 702 CB GLN A 45 -5.391 -18.419 2.147 1.00 0.00 C ATOM 703 CG GLN A 45 -6.002 -18.695 3.512 1.00 0.00 C ATOM 704 CD GLN A 45 -7.517 -18.683 3.486 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.145 -17.638 3.663 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.115 -19.848 3.266 1.00 0.00 N ATOM 0 H GLN A 45 -2.655 -18.425 3.834 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.583 -19.579 2.173 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.681 -17.419 1.824 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.807 -19.120 1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.656 -19.664 3.871 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.649 -17.947 4.222 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.556 -20.689 3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.133 -19.901 3.239 1.00 0.00 H new ATOM 715 N LEU A 46 -2.123 -17.369 0.899 1.00 0.00 N ATOM 716 CA LEU A 46 -1.490 -16.770 -0.270 1.00 0.00 C ATOM 717 C LEU A 46 -0.377 -17.664 -0.805 1.00 0.00 C ATOM 718 O LEU A 46 -0.103 -18.730 -0.253 1.00 0.00 O ATOM 719 CB LEU A 46 -0.928 -15.391 0.080 1.00 0.00 C ATOM 720 CG LEU A 46 -1.808 -14.514 0.972 1.00 0.00 C ATOM 721 CD1 LEU A 46 -0.964 -13.488 1.711 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.886 -13.826 0.147 1.00 0.00 C ATOM 0 H LEU A 46 -1.571 -17.309 1.754 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.248 -16.661 -1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.034 -15.528 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.736 -14.853 -0.848 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.295 -15.152 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.607 -12.873 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.230 -14.001 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.449 -12.854 0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.503 -13.206 0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.418 -13.200 -0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.510 -14.578 -0.336 1.00 0.00 H new ATOM 734 N SER A 47 0.264 -17.223 -1.883 1.00 0.00 N ATOM 735 CA SER A 47 1.347 -17.984 -2.494 1.00 0.00 C ATOM 736 C SER A 47 2.697 -17.337 -2.204 1.00 0.00 C ATOM 737 O SER A 47 2.801 -16.115 -2.096 1.00 0.00 O ATOM 738 CB SER A 47 1.134 -18.091 -4.006 1.00 0.00 C ATOM 739 OG SER A 47 2.187 -18.815 -4.619 1.00 0.00 O ATOM 0 H SER A 47 0.052 -16.342 -2.351 1.00 0.00 H new ATOM 0 HA SER A 47 1.343 -18.985 -2.062 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.183 -18.584 -4.209 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.074 -17.093 -4.440 1.00 0.00 H new ATOM 0 HG SER A 47 2.027 -18.871 -5.584 1.00 0.00 H new ATOM 745 N GLU A 48 3.729 -18.165 -2.078 1.00 0.00 N ATOM 746 CA GLU A 48 5.073 -17.674 -1.799 1.00 0.00 C ATOM 747 C GLU A 48 5.400 -16.461 -2.666 1.00 0.00 C ATOM 748 O GLU A 48 6.021 -15.503 -2.203 1.00 0.00 O ATOM 749 CB GLU A 48 6.105 -18.778 -2.040 1.00 0.00 C ATOM 750 CG GLU A 48 6.255 -19.736 -0.870 1.00 0.00 C ATOM 751 CD GLU A 48 7.210 -20.876 -1.168 1.00 0.00 C ATOM 752 OE1 GLU A 48 6.872 -21.727 -2.016 1.00 0.00 O ATOM 753 OE2 GLU A 48 8.295 -20.915 -0.551 1.00 0.00 O ATOM 0 H GLU A 48 3.660 -19.179 -2.165 1.00 0.00 H new ATOM 0 HA GLU A 48 5.111 -17.373 -0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.820 -19.343 -2.927 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.072 -18.321 -2.251 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.612 -19.187 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.278 -20.144 -0.612 1.00 0.00 H new ATOM 760 N ARG A 49 4.977 -16.509 -3.925 1.00 0.00 N ATOM 761 CA ARG A 49 5.226 -15.416 -4.857 1.00 0.00 C ATOM 762 C ARG A 49 4.429 -14.175 -4.465 1.00 0.00 C ATOM 763 O ARG A 49 4.891 -13.049 -4.642 1.00 0.00 O ATOM 764 CB ARG A 49 4.862 -15.840 -6.281 1.00 0.00 C ATOM 765 CG ARG A 49 3.413 -15.564 -6.647 1.00 0.00 C ATOM 766 CD ARG A 49 2.978 -16.381 -7.854 1.00 0.00 C ATOM 767 NE ARG A 49 3.219 -15.674 -9.109 1.00 0.00 N ATOM 768 CZ ARG A 49 3.306 -16.278 -10.289 1.00 0.00 C ATOM 769 NH1 ARG A 49 3.170 -17.595 -10.374 1.00 0.00 N ATOM 770 NH2 ARG A 49 3.527 -15.566 -11.386 1.00 0.00 N ATOM 0 H ARG A 49 4.460 -17.293 -4.323 1.00 0.00 H new ATOM 0 HA ARG A 49 6.288 -15.172 -4.817 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.511 -15.318 -6.984 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.060 -16.906 -6.396 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.771 -15.798 -5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.286 -14.503 -6.860 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.516 -17.329 -7.863 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.917 -16.617 -7.769 1.00 0.00 H new ATOM 0 HE ARG A 49 3.326 -14.660 -9.078 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.998 -18.145 -9.533 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.237 -18.057 -11.281 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.630 -14.553 -11.324 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.594 -16.031 -12.291 1.00 0.00 H new ATOM 784 N GLN A 50 3.231 -14.392 -3.932 1.00 0.00 N ATOM 785 CA GLN A 50 2.370 -13.291 -3.516 1.00 0.00 C ATOM 786 C GLN A 50 2.909 -12.625 -2.255 1.00 0.00 C ATOM 787 O GLN A 50 2.714 -11.428 -2.040 1.00 0.00 O ATOM 788 CB GLN A 50 0.946 -13.793 -3.272 1.00 0.00 C ATOM 789 CG GLN A 50 0.088 -13.824 -4.527 1.00 0.00 C ATOM 790 CD GLN A 50 -1.329 -14.289 -4.254 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.654 -15.463 -4.433 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.181 -13.368 -3.818 1.00 0.00 N ATOM 0 H GLN A 50 2.835 -15.319 -3.778 1.00 0.00 H new ATOM 0 HA GLN A 50 2.355 -12.552 -4.317 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.991 -14.796 -2.848 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.467 -13.154 -2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.061 -12.828 -4.969 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.548 -14.485 -5.261 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.868 -12.407 -3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.148 -13.622 -3.617 1.00 0.00 H new ATOM 801 N VAL A 51 3.590 -13.407 -1.422 1.00 0.00 N ATOM 802 CA VAL A 51 4.158 -12.893 -0.182 1.00 0.00 C ATOM 803 C VAL A 51 5.562 -12.343 -0.408 1.00 0.00 C ATOM 804 O VAL A 51 6.049 -11.515 0.363 1.00 0.00 O ATOM 805 CB VAL A 51 4.214 -13.983 0.904 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.714 -13.403 2.218 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.848 -14.628 1.082 1.00 0.00 C ATOM 0 H VAL A 51 3.761 -14.399 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 51 3.505 -12.088 0.156 1.00 0.00 H new ATOM 0 HB VAL A 51 4.916 -14.754 0.585 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.747 -14.188 2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.714 -12.993 2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.040 -12.612 2.546 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.906 -15.396 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.123 -13.870 1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.534 -15.081 0.142 1.00 0.00 H new ATOM 817 N LYS A 52 6.210 -12.808 -1.471 1.00 0.00 N ATOM 818 CA LYS A 52 7.558 -12.363 -1.801 1.00 0.00 C ATOM 819 C LYS A 52 7.520 -11.113 -2.674 1.00 0.00 C ATOM 820 O LYS A 52 8.420 -10.274 -2.617 1.00 0.00 O ATOM 821 CB LYS A 52 8.324 -13.476 -2.520 1.00 0.00 C ATOM 822 CG LYS A 52 8.168 -13.444 -4.031 1.00 0.00 C ATOM 823 CD LYS A 52 9.181 -12.512 -4.675 1.00 0.00 C ATOM 824 CE LYS A 52 10.466 -13.244 -5.029 1.00 0.00 C ATOM 825 NZ LYS A 52 10.270 -14.194 -6.158 1.00 0.00 N ATOM 0 H LYS A 52 5.822 -13.494 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 52 8.071 -12.120 -0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.382 -13.397 -2.271 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.980 -14.441 -2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.291 -14.450 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.159 -13.120 -4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.752 -12.073 -5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.405 -11.690 -3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.236 -12.519 -5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.827 -13.787 -4.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.190 -14.415 -6.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.835 -15.070 -5.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.648 -13.762 -6.871 1.00 0.00 H new ATOM 839 N THR A 53 6.471 -10.992 -3.482 1.00 0.00 N ATOM 840 CA THR A 53 6.315 -9.844 -4.367 1.00 0.00 C ATOM 841 C THR A 53 5.759 -8.642 -3.613 1.00 0.00 C ATOM 842 O THR A 53 6.330 -7.552 -3.657 1.00 0.00 O ATOM 843 CB THR A 53 5.385 -10.170 -5.550 1.00 0.00 C ATOM 844 OG1 THR A 53 6.087 -10.948 -6.526 1.00 0.00 O ATOM 845 CG2 THR A 53 4.861 -8.894 -6.193 1.00 0.00 C ATOM 0 H THR A 53 5.716 -11.676 -3.542 1.00 0.00 H new ATOM 0 HA THR A 53 7.306 -9.602 -4.751 1.00 0.00 H new ATOM 0 HB THR A 53 4.538 -10.742 -5.171 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.989 -11.900 -6.318 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.206 -9.149 -7.026 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.302 -8.318 -5.455 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.699 -8.300 -6.558 1.00 0.00 H new ATOM 853 N TRP A 54 4.643 -8.846 -2.923 1.00 0.00 N ATOM 854 CA TRP A 54 4.010 -7.777 -2.159 1.00 0.00 C ATOM 855 C TRP A 54 5.041 -7.014 -1.334 1.00 0.00 C ATOM 856 O TRP A 54 5.248 -5.818 -1.534 1.00 0.00 O ATOM 857 CB TRP A 54 2.927 -8.349 -1.243 1.00 0.00 C ATOM 858 CG TRP A 54 2.055 -7.298 -0.625 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.860 -6.842 -1.102 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.312 -6.572 0.581 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.358 -5.875 -0.264 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.230 -5.692 0.776 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.350 -6.580 1.517 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.159 -4.830 1.867 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.278 -5.724 2.599 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.189 -4.859 2.768 1.00 0.00 C ATOM 0 H TRP A 54 4.158 -9.742 -2.877 1.00 0.00 H new ATOM 0 HA TRP A 54 3.550 -7.083 -2.863 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.304 -9.037 -1.814 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.400 -8.930 -0.451 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.380 -7.190 -2.005 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.521 -5.375 -0.395 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.193 -7.244 1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.321 -4.162 1.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.075 -5.722 3.327 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.162 -4.203 3.625 1.00 0.00 H new ATOM 877 N PHE A 55 5.684 -7.714 -0.405 1.00 0.00 N ATOM 878 CA PHE A 55 6.693 -7.102 0.451 1.00 0.00 C ATOM 879 C PHE A 55 7.718 -6.333 -0.379 1.00 0.00 C ATOM 880 O PHE A 55 8.120 -5.228 -0.018 1.00 0.00 O ATOM 881 CB PHE A 55 7.398 -8.170 1.290 1.00 0.00 C ATOM 882 CG PHE A 55 6.590 -8.638 2.466 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.460 -9.418 2.280 1.00 0.00 C ATOM 884 CD2 PHE A 55 6.959 -8.298 3.757 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.714 -9.851 3.360 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.218 -8.729 4.841 1.00 0.00 C ATOM 887 CZ PHE A 55 5.093 -9.505 4.642 1.00 0.00 C ATOM 0 H PHE A 55 5.524 -8.705 -0.226 1.00 0.00 H new ATOM 0 HA PHE A 55 6.190 -6.400 1.117 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.630 -9.025 0.655 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.348 -7.772 1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.159 -9.691 1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.836 -7.689 3.918 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.836 -10.459 3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.518 -8.459 5.843 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.511 -9.841 5.487 1.00 0.00 H new