USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 39 HIS :FLIP no HD1:sc= -0.493 F(o=-1.8,f=-0.49) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00675 USER MOD Single : A 16 GLN : amide:sc= -0.332 K(o=-0.33,f=-3!) USER MOD Single : A 18 GLN : amide:sc= -1.51 K(o=-1.5,f=-3.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0911 K(o=-0.091,f=-0.62) USER MOD Single : A 26 GLN : amide:sc= -0.0666 K(o=-0.067,f=-1.4) USER MOD Single : A 29 THR OG1 : rot -87:sc= 0.0899! USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -156:sc= -8.14! (180deg=-11!) USER MOD Single : A 36 GLN : amide:sc= -0.165 K(o=-0.17,f=-0.88) USER MOD Single : A 37 CYS SG : rot -63:sc= -1.77 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -5.76! C(o=-5.8!,f=-7.3!) USER MOD Single : A 45 ASN : amide:sc= -0.0995 K(o=-0.099,f=-2!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 175 N THR A 15 6.385 8.480 7.756 1.00 0.00 N ATOM 176 CA THR A 15 7.213 8.213 8.920 1.00 0.00 C ATOM 177 C THR A 15 7.751 6.782 8.875 1.00 0.00 C ATOM 178 O THR A 15 7.116 5.894 8.308 1.00 0.00 O ATOM 179 CB THR A 15 6.383 8.512 10.170 1.00 0.00 C ATOM 180 OG1 THR A 15 5.554 7.363 10.319 1.00 0.00 O ATOM 181 CG2 THR A 15 5.394 9.660 9.955 1.00 0.00 C ATOM 0 HA THR A 15 8.093 8.857 8.936 1.00 0.00 H new ATOM 0 HB THR A 15 7.049 8.756 10.998 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.983 7.472 11.108 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.830 9.831 10.872 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.940 10.566 9.690 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.706 9.402 9.150 1.00 0.00 H new ATOM 189 N GLN A 16 8.916 6.602 9.481 1.00 0.00 N ATOM 190 CA GLN A 16 9.546 5.293 9.517 1.00 0.00 C ATOM 191 C GLN A 16 8.493 4.202 9.723 1.00 0.00 C ATOM 192 O GLN A 16 8.322 3.331 8.872 1.00 0.00 O ATOM 193 CB GLN A 16 10.619 5.231 10.606 1.00 0.00 C ATOM 194 CG GLN A 16 11.936 4.691 10.048 1.00 0.00 C ATOM 195 CD GLN A 16 12.476 3.554 10.919 1.00 0.00 C ATOM 196 OE1 GLN A 16 11.807 3.042 11.801 1.00 0.00 O ATOM 197 NE2 GLN A 16 13.721 3.191 10.624 1.00 0.00 N ATOM 0 H GLN A 16 9.440 7.341 9.951 1.00 0.00 H new ATOM 0 HA GLN A 16 10.036 5.121 8.559 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.777 6.226 11.023 1.00 0.00 H new ATOM 0 HB3 GLN A 16 10.277 4.594 11.422 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.784 4.333 9.030 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.670 5.495 9.997 1.00 0.00 H new ATOM 0 HE21 GLN A 16 14.225 3.662 9.872 1.00 0.00 H new ATOM 0 HE22 GLN A 16 14.172 2.442 11.149 1.00 0.00 H new ATOM 206 N GLU A 17 7.813 4.286 10.857 1.00 0.00 N ATOM 207 CA GLU A 17 6.782 3.317 11.185 1.00 0.00 C ATOM 208 C GLU A 17 5.896 3.052 9.966 1.00 0.00 C ATOM 209 O GLU A 17 5.781 1.914 9.514 1.00 0.00 O ATOM 210 CB GLU A 17 5.946 3.788 12.378 1.00 0.00 C ATOM 211 CG GLU A 17 5.582 2.615 13.289 1.00 0.00 C ATOM 212 CD GLU A 17 4.206 2.049 12.931 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.211 2.623 13.424 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.181 1.055 12.173 1.00 0.00 O ATOM 0 H GLU A 17 7.956 5.011 11.560 1.00 0.00 H new ATOM 0 HA GLU A 17 7.266 2.382 11.469 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.503 4.534 12.945 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.037 4.272 12.021 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.336 1.833 13.199 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.585 2.943 14.329 1.00 0.00 H new ATOM 221 N GLN A 18 5.292 4.121 9.469 1.00 0.00 N ATOM 222 CA GLN A 18 4.421 4.018 8.311 1.00 0.00 C ATOM 223 C GLN A 18 5.122 3.257 7.185 1.00 0.00 C ATOM 224 O GLN A 18 4.677 2.182 6.786 1.00 0.00 O ATOM 225 CB GLN A 18 3.969 5.402 7.840 1.00 0.00 C ATOM 226 CG GLN A 18 2.939 6.000 8.800 1.00 0.00 C ATOM 227 CD GLN A 18 1.617 5.233 8.733 1.00 0.00 C ATOM 228 OE1 GLN A 18 1.504 4.099 9.166 1.00 0.00 O ATOM 229 NE2 GLN A 18 0.625 5.915 8.165 1.00 0.00 N ATOM 0 H GLN A 18 5.389 5.063 9.847 1.00 0.00 H new ATOM 0 HA GLN A 18 3.530 3.460 8.599 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.831 6.065 7.768 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.540 5.327 6.841 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.327 5.974 9.818 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.769 7.047 8.550 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.788 6.862 7.823 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.298 5.490 8.072 1.00 0.00 H new ATOM 238 N THR A 19 6.208 3.845 6.703 1.00 0.00 N ATOM 239 CA THR A 19 6.975 3.235 5.630 1.00 0.00 C ATOM 240 C THR A 19 7.116 1.730 5.864 1.00 0.00 C ATOM 241 O THR A 19 6.952 0.936 4.939 1.00 0.00 O ATOM 242 CB THR A 19 8.317 3.964 5.535 1.00 0.00 C ATOM 243 OG1 THR A 19 8.006 5.177 4.854 1.00 0.00 O ATOM 244 CG2 THR A 19 9.303 3.256 4.605 1.00 0.00 C ATOM 0 H THR A 19 6.574 4.737 7.036 1.00 0.00 H new ATOM 0 HA THR A 19 6.465 3.336 4.672 1.00 0.00 H new ATOM 0 HB THR A 19 8.755 4.050 6.530 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.820 5.712 4.751 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.239 3.814 4.573 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.494 2.249 4.976 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.880 3.199 3.602 1.00 0.00 H new ATOM 252 N GLU A 20 7.420 1.383 7.106 1.00 0.00 N ATOM 253 CA GLU A 20 7.586 -0.013 7.474 1.00 0.00 C ATOM 254 C GLU A 20 6.324 -0.807 7.127 1.00 0.00 C ATOM 255 O GLU A 20 6.406 -1.886 6.543 1.00 0.00 O ATOM 256 CB GLU A 20 7.931 -0.153 8.958 1.00 0.00 C ATOM 257 CG GLU A 20 6.920 -1.051 9.673 1.00 0.00 C ATOM 258 CD GLU A 20 7.337 -1.297 11.125 1.00 0.00 C ATOM 259 OE1 GLU A 20 8.419 -1.893 11.312 1.00 0.00 O ATOM 260 OE2 GLU A 20 6.563 -0.883 12.015 1.00 0.00 O ATOM 0 H GLU A 20 7.556 2.045 7.870 1.00 0.00 H new ATOM 0 HA GLU A 20 8.419 -0.422 6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.932 -0.570 9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.944 0.831 9.427 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.934 -0.587 9.648 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.838 -2.003 9.148 1.00 0.00 H new ATOM 267 N LYS A 21 5.186 -0.241 7.501 1.00 0.00 N ATOM 268 CA LYS A 21 3.909 -0.882 7.238 1.00 0.00 C ATOM 269 C LYS A 21 3.782 -1.157 5.738 1.00 0.00 C ATOM 270 O LYS A 21 3.229 -2.179 5.335 1.00 0.00 O ATOM 271 CB LYS A 21 2.762 -0.046 7.809 1.00 0.00 C ATOM 272 CG LYS A 21 2.241 -0.650 9.115 1.00 0.00 C ATOM 273 CD LYS A 21 0.771 -0.288 9.338 1.00 0.00 C ATOM 274 CE LYS A 21 0.128 -1.219 10.368 1.00 0.00 C ATOM 275 NZ LYS A 21 0.343 -0.702 11.739 1.00 0.00 N ATOM 0 H LYS A 21 5.122 0.655 7.984 1.00 0.00 H new ATOM 0 HA LYS A 21 3.854 -1.845 7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.104 0.974 7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.952 0.011 7.082 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.352 -1.734 9.089 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.839 -0.288 9.951 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.695 0.745 9.678 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.229 -0.354 8.394 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.940 -1.308 10.170 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.553 -2.219 10.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.100 -1.345 12.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.363 -0.640 11.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.084 0.243 11.825 1.00 0.00 H new ATOM 289 N LEU A 22 4.303 -0.226 4.952 1.00 0.00 N ATOM 290 CA LEU A 22 4.255 -0.356 3.505 1.00 0.00 C ATOM 291 C LEU A 22 5.053 -1.590 3.081 1.00 0.00 C ATOM 292 O LEU A 22 4.519 -2.483 2.424 1.00 0.00 O ATOM 293 CB LEU A 22 4.722 0.938 2.836 1.00 0.00 C ATOM 294 CG LEU A 22 3.645 1.740 2.101 1.00 0.00 C ATOM 295 CD1 LEU A 22 4.240 2.992 1.454 1.00 0.00 C ATOM 296 CD2 LEU A 22 2.908 0.865 1.084 1.00 0.00 C ATOM 0 H LEU A 22 4.760 0.621 5.289 1.00 0.00 H new ATOM 0 HA LEU A 22 3.229 -0.509 3.170 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.167 1.578 3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.512 0.692 2.126 1.00 0.00 H new ATOM 0 HG LEU A 22 2.909 2.074 2.832 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.454 3.544 0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.682 3.624 2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.009 2.701 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.148 1.459 0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.618 0.481 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.432 0.031 1.599 1.00 0.00 H new ATOM 308 N LEU A 23 6.318 -1.601 3.473 1.00 0.00 N ATOM 309 CA LEU A 23 7.195 -2.712 3.142 1.00 0.00 C ATOM 310 C LEU A 23 6.433 -4.027 3.315 1.00 0.00 C ATOM 311 O LEU A 23 6.428 -4.869 2.418 1.00 0.00 O ATOM 312 CB LEU A 23 8.486 -2.637 3.958 1.00 0.00 C ATOM 313 CG LEU A 23 9.058 -1.235 4.183 1.00 0.00 C ATOM 314 CD1 LEU A 23 10.477 -1.306 4.751 1.00 0.00 C ATOM 315 CD2 LEU A 23 8.995 -0.406 2.899 1.00 0.00 C ATOM 0 H LEU A 23 6.757 -0.858 4.017 1.00 0.00 H new ATOM 0 HA LEU A 23 7.502 -2.657 2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.304 -3.094 4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.244 -3.241 3.459 1.00 0.00 H new ATOM 0 HG LEU A 23 8.440 -0.728 4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.860 -0.297 4.901 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.461 -1.834 5.705 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.122 -1.838 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.407 0.586 3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.575 -0.899 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.958 -0.313 2.577 1.00 0.00 H new ATOM 327 N GLN A 24 5.806 -4.162 4.475 1.00 0.00 N ATOM 328 CA GLN A 24 5.043 -5.361 4.777 1.00 0.00 C ATOM 329 C GLN A 24 4.037 -5.645 3.660 1.00 0.00 C ATOM 330 O GLN A 24 4.171 -6.628 2.934 1.00 0.00 O ATOM 331 CB GLN A 24 4.339 -5.236 6.130 1.00 0.00 C ATOM 332 CG GLN A 24 5.138 -5.938 7.231 1.00 0.00 C ATOM 333 CD GLN A 24 4.261 -6.930 7.997 1.00 0.00 C ATOM 334 OE1 GLN A 24 3.960 -8.018 7.535 1.00 0.00 O ATOM 335 NE2 GLN A 24 3.870 -6.495 9.191 1.00 0.00 N ATOM 0 H GLN A 24 5.811 -3.461 5.216 1.00 0.00 H new ATOM 0 HA GLN A 24 5.734 -6.202 4.840 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.213 -4.183 6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.341 -5.670 6.066 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.987 -6.462 6.792 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.543 -5.197 7.920 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.158 -5.573 9.517 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.282 -7.084 9.781 1.00 0.00 H new ATOM 344 N PHE A 25 3.050 -4.767 3.559 1.00 0.00 N ATOM 345 CA PHE A 25 2.021 -4.911 2.543 1.00 0.00 C ATOM 346 C PHE A 25 2.641 -5.183 1.170 1.00 0.00 C ATOM 347 O PHE A 25 2.354 -6.205 0.548 1.00 0.00 O ATOM 348 CB PHE A 25 1.256 -3.587 2.490 1.00 0.00 C ATOM 349 CG PHE A 25 -0.002 -3.630 1.620 1.00 0.00 C ATOM 350 CD1 PHE A 25 -1.097 -4.316 2.042 1.00 0.00 C ATOM 351 CD2 PHE A 25 -0.025 -2.981 0.425 1.00 0.00 C ATOM 352 CE1 PHE A 25 -2.265 -4.356 1.235 1.00 0.00 C ATOM 353 CE2 PHE A 25 -1.193 -3.021 -0.382 1.00 0.00 C ATOM 354 CZ PHE A 25 -2.288 -3.707 0.040 1.00 0.00 C ATOM 0 H PHE A 25 2.941 -3.953 4.164 1.00 0.00 H new ATOM 0 HA PHE A 25 1.368 -5.748 2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.975 -3.301 3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.920 -2.810 2.112 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.079 -4.831 2.991 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.845 -2.435 0.090 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.135 -4.902 1.570 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.211 -2.506 -1.331 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.176 -3.737 -0.574 1.00 0.00 H new ATOM 364 N GLN A 26 3.478 -4.252 0.738 1.00 0.00 N ATOM 365 CA GLN A 26 4.140 -4.379 -0.549 1.00 0.00 C ATOM 366 C GLN A 26 4.592 -5.823 -0.772 1.00 0.00 C ATOM 367 O GLN A 26 4.203 -6.454 -1.754 1.00 0.00 O ATOM 368 CB GLN A 26 5.320 -3.411 -0.656 1.00 0.00 C ATOM 369 CG GLN A 26 5.254 -2.607 -1.956 1.00 0.00 C ATOM 370 CD GLN A 26 6.645 -2.132 -2.379 1.00 0.00 C ATOM 371 OE1 GLN A 26 7.623 -2.278 -1.664 1.00 0.00 O ATOM 372 NE2 GLN A 26 6.680 -1.558 -3.578 1.00 0.00 N ATOM 0 H GLN A 26 3.713 -3.406 1.257 1.00 0.00 H new ATOM 0 HA GLN A 26 3.427 -4.118 -1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.316 -2.732 0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.256 -3.968 -0.616 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.820 -3.221 -2.745 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.597 -1.747 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.824 -1.467 -4.125 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.563 -1.208 -3.950 1.00 0.00 H new ATOM 381 N ASP A 27 5.408 -6.304 0.154 1.00 0.00 N ATOM 382 CA ASP A 27 5.918 -7.662 0.070 1.00 0.00 C ATOM 383 C ASP A 27 4.744 -8.639 -0.016 1.00 0.00 C ATOM 384 O ASP A 27 4.656 -9.428 -0.955 1.00 0.00 O ATOM 385 CB ASP A 27 6.740 -8.019 1.310 1.00 0.00 C ATOM 386 CG ASP A 27 7.889 -9.000 1.065 1.00 0.00 C ATOM 387 OD1 ASP A 27 8.716 -8.694 0.179 1.00 0.00 O ATOM 388 OD2 ASP A 27 7.914 -10.032 1.768 1.00 0.00 O ATOM 0 H ASP A 27 5.729 -5.777 0.967 1.00 0.00 H new ATOM 0 HA ASP A 27 6.551 -7.730 -0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.150 -7.101 1.732 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.073 -8.445 2.059 1.00 0.00 H new ATOM 393 N LEU A 28 3.870 -8.553 0.976 1.00 0.00 N ATOM 394 CA LEU A 28 2.705 -9.420 1.024 1.00 0.00 C ATOM 395 C LEU A 28 1.978 -9.364 -0.321 1.00 0.00 C ATOM 396 O LEU A 28 1.963 -10.345 -1.063 1.00 0.00 O ATOM 397 CB LEU A 28 1.818 -9.059 2.218 1.00 0.00 C ATOM 398 CG LEU A 28 2.411 -9.334 3.601 1.00 0.00 C ATOM 399 CD1 LEU A 28 2.125 -8.177 4.560 1.00 0.00 C ATOM 400 CD2 LEU A 28 1.915 -10.672 4.154 1.00 0.00 C ATOM 0 H LEU A 28 3.945 -7.896 1.753 1.00 0.00 H new ATOM 0 HA LEU A 28 3.006 -10.456 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.571 -7.999 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.882 -9.610 2.130 1.00 0.00 H new ATOM 0 HG LEU A 28 3.494 -9.408 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.557 -8.398 5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.566 -7.261 4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.048 -8.046 4.662 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.351 -10.843 5.138 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.828 -10.651 4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.211 -11.476 3.481 1.00 0.00 H new ATOM 412 N THR A 29 1.392 -8.207 -0.594 1.00 0.00 N ATOM 413 CA THR A 29 0.665 -8.011 -1.837 1.00 0.00 C ATOM 414 C THR A 29 1.543 -8.388 -3.032 1.00 0.00 C ATOM 415 O THR A 29 1.307 -9.405 -3.684 1.00 0.00 O ATOM 416 CB THR A 29 0.176 -6.562 -1.874 1.00 0.00 C ATOM 417 OG1 THR A 29 1.341 -5.794 -1.588 1.00 0.00 O ATOM 418 CG2 THR A 29 -0.777 -6.236 -0.723 1.00 0.00 C ATOM 0 H THR A 29 1.406 -7.396 0.024 1.00 0.00 H new ATOM 0 HA THR A 29 -0.206 -8.664 -1.895 1.00 0.00 H new ATOM 0 HB THR A 29 -0.324 -6.373 -2.824 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.441 -5.700 -0.618 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.094 -5.196 -0.797 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.650 -6.886 -0.778 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.267 -6.394 0.227 1.00 0.00 H new ATOM 426 N GLY A 30 2.535 -7.548 -3.285 1.00 0.00 N ATOM 427 CA GLY A 30 3.449 -7.779 -4.391 1.00 0.00 C ATOM 428 C GLY A 30 3.316 -6.684 -5.451 1.00 0.00 C ATOM 429 O GLY A 30 3.828 -6.823 -6.560 1.00 0.00 O ATOM 0 H GLY A 30 2.726 -6.706 -2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.474 -7.809 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.244 -8.751 -4.840 1.00 0.00 H new ATOM 433 N ILE A 31 2.625 -5.619 -5.072 1.00 0.00 N ATOM 434 CA ILE A 31 2.418 -4.500 -5.975 1.00 0.00 C ATOM 435 C ILE A 31 3.744 -3.766 -6.183 1.00 0.00 C ATOM 436 O ILE A 31 4.583 -3.725 -5.284 1.00 0.00 O ATOM 437 CB ILE A 31 1.290 -3.600 -5.465 1.00 0.00 C ATOM 438 CG1 ILE A 31 -0.062 -4.309 -5.561 1.00 0.00 C ATOM 439 CG2 ILE A 31 1.287 -2.257 -6.197 1.00 0.00 C ATOM 440 CD1 ILE A 31 -1.008 -3.836 -4.455 1.00 0.00 C ATOM 0 H ILE A 31 2.201 -5.507 -4.151 1.00 0.00 H new ATOM 0 HA ILE A 31 2.093 -4.855 -6.953 1.00 0.00 H new ATOM 0 HB ILE A 31 1.469 -3.391 -4.410 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.510 -4.115 -6.536 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.082 -5.387 -5.485 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.476 -1.637 -5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.239 -1.751 -6.033 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.144 -2.425 -7.265 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.962 -4.355 -4.546 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.568 -4.053 -3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.169 -2.762 -4.549 1.00 0.00 H new ATOM 452 N GLU A 32 3.892 -3.204 -7.374 1.00 0.00 N ATOM 453 CA GLU A 32 5.102 -2.474 -7.712 1.00 0.00 C ATOM 454 C GLU A 32 4.932 -0.988 -7.392 1.00 0.00 C ATOM 455 O GLU A 32 5.700 -0.424 -6.614 1.00 0.00 O ATOM 456 CB GLU A 32 5.475 -2.680 -9.181 1.00 0.00 C ATOM 457 CG GLU A 32 6.200 -4.012 -9.382 1.00 0.00 C ATOM 458 CD GLU A 32 7.130 -3.953 -10.595 1.00 0.00 C ATOM 459 OE1 GLU A 32 8.182 -3.288 -10.471 1.00 0.00 O ATOM 460 OE2 GLU A 32 6.770 -4.574 -11.618 1.00 0.00 O ATOM 0 H GLU A 32 3.194 -3.240 -8.117 1.00 0.00 H new ATOM 0 HA GLU A 32 5.920 -2.865 -7.106 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.575 -2.656 -9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.112 -1.861 -9.516 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.776 -4.255 -8.489 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.470 -4.810 -9.517 1.00 0.00 H new ATOM 467 N SER A 33 3.920 -0.395 -8.009 1.00 0.00 N ATOM 468 CA SER A 33 3.639 1.015 -7.800 1.00 0.00 C ATOM 469 C SER A 33 3.297 1.268 -6.330 1.00 0.00 C ATOM 470 O SER A 33 2.215 0.909 -5.869 1.00 0.00 O ATOM 471 CB SER A 33 2.495 1.488 -8.699 1.00 0.00 C ATOM 472 OG SER A 33 2.897 2.548 -9.562 1.00 0.00 O ATOM 0 H SER A 33 3.285 -0.866 -8.654 1.00 0.00 H new ATOM 0 HA SER A 33 4.531 1.584 -8.063 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.134 0.651 -9.297 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.662 1.821 -8.080 1.00 0.00 H new ATOM 0 HG SER A 33 2.139 2.820 -10.121 1.00 0.00 H new ATOM 478 N MET A 34 4.241 1.886 -5.634 1.00 0.00 N ATOM 479 CA MET A 34 4.054 2.191 -4.226 1.00 0.00 C ATOM 480 C MET A 34 2.706 2.874 -3.988 1.00 0.00 C ATOM 481 O MET A 34 2.013 2.567 -3.019 1.00 0.00 O ATOM 482 CB MET A 34 5.182 3.107 -3.748 1.00 0.00 C ATOM 483 CG MET A 34 5.133 3.292 -2.230 1.00 0.00 C ATOM 484 SD MET A 34 6.346 2.242 -1.447 1.00 0.00 S ATOM 485 CE MET A 34 5.308 0.870 -0.972 1.00 0.00 C ATOM 0 H MET A 34 5.137 2.183 -6.019 1.00 0.00 H new ATOM 0 HA MET A 34 4.071 1.256 -3.665 1.00 0.00 H new ATOM 0 HB2 MET A 34 6.145 2.684 -4.035 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.100 4.077 -4.239 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.324 4.335 -1.976 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.137 3.051 -1.858 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.764 0.342 -0.134 1.00 0.00 H new ATOM 0 HE2 MET A 34 4.327 1.241 -0.676 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.199 0.187 -1.815 1.00 0.00 H new ATOM 495 N ASP A 35 2.375 3.788 -4.888 1.00 0.00 N ATOM 496 CA ASP A 35 1.122 4.518 -4.787 1.00 0.00 C ATOM 497 C ASP A 35 -0.029 3.525 -4.610 1.00 0.00 C ATOM 498 O ASP A 35 -0.857 3.682 -3.715 1.00 0.00 O ATOM 499 CB ASP A 35 0.854 5.330 -6.056 1.00 0.00 C ATOM 500 CG ASP A 35 1.370 6.770 -6.023 1.00 0.00 C ATOM 501 OD1 ASP A 35 2.547 6.942 -5.638 1.00 0.00 O ATOM 502 OD2 ASP A 35 0.577 7.665 -6.385 1.00 0.00 O ATOM 0 H ASP A 35 2.952 4.040 -5.690 1.00 0.00 H new ATOM 0 HA ASP A 35 1.193 5.193 -3.934 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.311 4.816 -6.902 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.221 5.349 -6.237 1.00 0.00 H new ATOM 507 N GLN A 36 -0.043 2.524 -5.478 1.00 0.00 N ATOM 508 CA GLN A 36 -1.078 1.506 -5.429 1.00 0.00 C ATOM 509 C GLN A 36 -1.165 0.905 -4.024 1.00 0.00 C ATOM 510 O GLN A 36 -2.259 0.662 -3.516 1.00 0.00 O ATOM 511 CB GLN A 36 -0.828 0.418 -6.476 1.00 0.00 C ATOM 512 CG GLN A 36 -1.468 0.789 -7.815 1.00 0.00 C ATOM 513 CD GLN A 36 -0.790 0.049 -8.970 1.00 0.00 C ATOM 514 OE1 GLN A 36 -0.233 0.641 -9.880 1.00 0.00 O ATOM 515 NE2 GLN A 36 -0.869 -1.276 -8.883 1.00 0.00 N ATOM 0 H GLN A 36 0.646 2.396 -6.219 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.033 1.976 -5.662 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.244 0.275 -6.609 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.235 -0.530 -6.125 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.530 0.544 -7.795 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.392 1.865 -7.973 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.350 -1.707 -8.094 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.448 -1.861 -9.605 1.00 0.00 H new ATOM 524 N CYS A 37 0.001 0.682 -3.437 1.00 0.00 N ATOM 525 CA CYS A 37 0.071 0.114 -2.102 1.00 0.00 C ATOM 526 C CYS A 37 -0.533 1.121 -1.120 1.00 0.00 C ATOM 527 O CYS A 37 -1.644 0.924 -0.629 1.00 0.00 O ATOM 528 CB CYS A 37 1.504 -0.264 -1.722 1.00 0.00 C ATOM 529 SG CYS A 37 1.871 -1.967 -2.282 1.00 0.00 S ATOM 0 H CYS A 37 0.906 0.885 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.500 -0.814 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.206 0.436 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.634 -0.191 -0.642 1.00 0.00 H new ATOM 0 HG CYS A 37 1.091 -2.804 -1.665 1.00 0.00 H new ATOM 535 N ARG A 38 0.224 2.177 -0.864 1.00 0.00 N ATOM 536 CA ARG A 38 -0.222 3.214 0.050 1.00 0.00 C ATOM 537 C ARG A 38 -1.717 3.483 -0.141 1.00 0.00 C ATOM 538 O ARG A 38 -2.423 3.793 0.817 1.00 0.00 O ATOM 539 CB ARG A 38 0.554 4.514 -0.170 1.00 0.00 C ATOM 540 CG ARG A 38 0.444 5.431 1.050 1.00 0.00 C ATOM 541 CD ARG A 38 0.971 6.832 0.731 1.00 0.00 C ATOM 542 NE ARG A 38 0.306 7.832 1.598 1.00 0.00 N ATOM 543 CZ ARG A 38 0.556 9.147 1.555 1.00 0.00 C ATOM 544 NH1 ARG A 38 1.456 9.631 0.688 1.00 0.00 N ATOM 545 NH2 ARG A 38 -0.095 9.980 2.379 1.00 0.00 N ATOM 0 H ARG A 38 1.144 2.337 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.039 2.862 1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.602 4.287 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.169 5.027 -1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.596 5.494 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.008 5.007 1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.050 6.867 0.882 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.788 7.068 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.385 7.498 2.270 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.951 8.998 0.060 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.646 10.633 0.656 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.781 9.612 3.039 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.095 10.982 2.346 1.00 0.00 H new ATOM 559 N HIS A 39 -2.154 3.354 -1.385 1.00 0.00 N ATOM 560 CA HIS A 39 -3.551 3.579 -1.714 1.00 0.00 C ATOM 561 C HIS A 39 -4.427 2.598 -0.932 1.00 0.00 C ATOM 562 O HIS A 39 -5.221 3.007 -0.086 1.00 0.00 O ATOM 563 CB HIS A 39 -3.773 3.497 -3.226 1.00 0.00 C ATOM 564 CG HIS A 39 -5.200 3.200 -3.621 1.00 0.00 C ATOM 565 ND1 HIS A 39 -5.931 2.053 -3.525 1.00 0.00 N flip ATOM 566 CD2 HIS A 39 -6.033 4.148 -4.190 1.00 0.00 C flip ATOM 567 CE1 HIS A 39 -7.145 2.287 -4.008 1.00 0.00 C flip ATOM 568 NE2 HIS A 39 -7.210 3.585 -4.421 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.565 3.097 -2.177 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.841 4.587 -1.417 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.470 4.441 -3.679 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.124 2.723 -3.637 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.769 5.172 -4.408 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.949 1.568 -4.065 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.022 4.042 -4.835 1.00 0.00 H new ATOM 576 N THR A 40 -4.253 1.322 -1.243 1.00 0.00 N ATOM 577 CA THR A 40 -5.017 0.279 -0.580 1.00 0.00 C ATOM 578 C THR A 40 -4.952 0.453 0.938 1.00 0.00 C ATOM 579 O THR A 40 -5.928 0.191 1.639 1.00 0.00 O ATOM 580 CB THR A 40 -4.487 -1.074 -1.060 1.00 0.00 C ATOM 581 OG1 THR A 40 -5.086 -1.247 -2.341 1.00 0.00 O ATOM 582 CG2 THR A 40 -5.029 -2.242 -0.233 1.00 0.00 C ATOM 0 H THR A 40 -3.594 0.987 -1.946 1.00 0.00 H new ATOM 0 HA THR A 40 -6.074 0.340 -0.837 1.00 0.00 H new ATOM 0 HB THR A 40 -3.398 -1.073 -1.016 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.795 -2.100 -2.726 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.622 -3.178 -0.615 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.735 -2.117 0.809 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.117 -2.264 -0.303 1.00 0.00 H new ATOM 590 N LEU A 41 -3.792 0.894 1.402 1.00 0.00 N ATOM 591 CA LEU A 41 -3.587 1.107 2.824 1.00 0.00 C ATOM 592 C LEU A 41 -4.371 2.343 3.269 1.00 0.00 C ATOM 593 O LEU A 41 -5.359 2.229 3.993 1.00 0.00 O ATOM 594 CB LEU A 41 -2.092 1.178 3.145 1.00 0.00 C ATOM 595 CG LEU A 41 -1.364 -0.163 3.247 1.00 0.00 C ATOM 596 CD1 LEU A 41 0.106 -0.021 2.847 1.00 0.00 C ATOM 597 CD2 LEU A 41 -1.522 -0.769 4.643 1.00 0.00 C ATOM 0 H LEU A 41 -2.984 1.110 0.818 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.973 0.262 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.604 1.777 2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.968 1.709 4.089 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.824 -0.855 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.600 -0.989 2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.171 0.334 1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.596 0.693 3.509 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.995 -1.722 4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.104 -0.088 5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.580 -0.929 4.852 1.00 0.00 H new ATOM 609 N GLU A 42 -3.901 3.497 2.818 1.00 0.00 N ATOM 610 CA GLU A 42 -4.545 4.753 3.161 1.00 0.00 C ATOM 611 C GLU A 42 -6.066 4.587 3.160 1.00 0.00 C ATOM 612 O GLU A 42 -6.749 5.079 4.057 1.00 0.00 O ATOM 613 CB GLU A 42 -4.115 5.868 2.206 1.00 0.00 C ATOM 614 CG GLU A 42 -2.960 6.680 2.796 1.00 0.00 C ATOM 615 CD GLU A 42 -3.483 7.868 3.607 1.00 0.00 C ATOM 616 OE1 GLU A 42 -4.516 8.432 3.186 1.00 0.00 O ATOM 617 OE2 GLU A 42 -2.838 8.184 4.630 1.00 0.00 O ATOM 0 H GLU A 42 -3.081 3.588 2.218 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.231 5.038 4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.811 5.437 1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.961 6.525 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.350 6.040 3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.315 7.038 1.993 1.00 0.00 H new ATOM 624 N GLN A 43 -6.553 3.892 2.142 1.00 0.00 N ATOM 625 CA GLN A 43 -7.980 3.655 2.012 1.00 0.00 C ATOM 626 C GLN A 43 -8.536 3.042 3.299 1.00 0.00 C ATOM 627 O GLN A 43 -9.402 3.628 3.947 1.00 0.00 O ATOM 628 CB GLN A 43 -8.281 2.762 0.806 1.00 0.00 C ATOM 629 CG GLN A 43 -8.773 3.593 -0.381 1.00 0.00 C ATOM 630 CD GLN A 43 -10.197 3.195 -0.775 1.00 0.00 C ATOM 631 OE1 GLN A 43 -10.430 2.527 -1.769 1.00 0.00 O ATOM 632 NE2 GLN A 43 -11.133 3.643 0.057 1.00 0.00 N ATOM 0 H GLN A 43 -5.984 3.485 1.400 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.473 4.613 1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.383 2.212 0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.036 2.023 1.075 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.745 4.652 -0.125 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.104 3.453 -1.230 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.869 4.197 0.871 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.115 3.432 -0.119 1.00 0.00 H new ATOM 641 N HIS A 44 -8.015 1.870 3.632 1.00 0.00 N ATOM 642 CA HIS A 44 -8.447 1.171 4.830 1.00 0.00 C ATOM 643 C HIS A 44 -7.935 1.910 6.068 1.00 0.00 C ATOM 644 O HIS A 44 -8.329 1.595 7.190 1.00 0.00 O ATOM 645 CB HIS A 44 -8.011 -0.295 4.792 1.00 0.00 C ATOM 646 CG HIS A 44 -9.099 -1.249 4.359 1.00 0.00 C ATOM 647 ND1 HIS A 44 -10.123 -1.650 5.200 1.00 0.00 N ATOM 648 CD2 HIS A 44 -9.313 -1.875 3.166 1.00 0.00 C ATOM 649 CE1 HIS A 44 -10.910 -2.480 4.534 1.00 0.00 C ATOM 650 NE2 HIS A 44 -10.407 -2.619 3.273 1.00 0.00 N ATOM 0 H HIS A 44 -7.297 1.387 3.092 1.00 0.00 H new ATOM 0 HA HIS A 44 -9.536 1.164 4.878 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -7.164 -0.394 4.113 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -7.661 -0.585 5.783 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.697 -1.781 2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.795 -2.963 4.921 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.806 -3.199 2.535 1.00 0.00 H new ATOM 658 N ASN A 45 -7.066 2.878 5.822 1.00 0.00 N ATOM 659 CA ASN A 45 -6.496 3.664 6.903 1.00 0.00 C ATOM 660 C ASN A 45 -5.250 2.957 7.440 1.00 0.00 C ATOM 661 O ASN A 45 -5.170 2.649 8.629 1.00 0.00 O ATOM 662 CB ASN A 45 -7.488 3.815 8.058 1.00 0.00 C ATOM 663 CG ASN A 45 -7.284 5.144 8.786 1.00 0.00 C ATOM 664 OD1 ASN A 45 -6.443 5.954 8.432 1.00 0.00 O ATOM 665 ND2 ASN A 45 -8.099 5.324 9.822 1.00 0.00 N ATOM 0 H ASN A 45 -6.742 3.136 4.890 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.249 4.650 6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.507 3.758 7.676 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.364 2.990 8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.042 6.180 10.373 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.781 4.606 10.065 1.00 0.00 H new ATOM 672 N TRP A 46 -4.308 2.720 6.539 1.00 0.00 N ATOM 673 CA TRP A 46 -3.070 2.054 6.907 1.00 0.00 C ATOM 674 C TRP A 46 -3.423 0.846 7.777 1.00 0.00 C ATOM 675 O TRP A 46 -3.001 0.761 8.929 1.00 0.00 O ATOM 676 CB TRP A 46 -2.109 3.026 7.596 1.00 0.00 C ATOM 677 CG TRP A 46 -1.556 4.113 6.673 1.00 0.00 C ATOM 678 CD1 TRP A 46 -2.116 5.288 6.353 1.00 0.00 C ATOM 679 CD2 TRP A 46 -0.302 4.078 5.958 1.00 0.00 C ATOM 680 NE1 TRP A 46 -1.319 6.010 5.488 1.00 0.00 N ATOM 681 CE2 TRP A 46 -0.181 5.251 5.241 1.00 0.00 C ATOM 682 CE3 TRP A 46 0.696 3.089 5.920 1.00 0.00 C ATOM 683 CZ2 TRP A 46 0.924 5.544 4.433 1.00 0.00 C ATOM 684 CZ3 TRP A 46 1.793 3.397 5.107 1.00 0.00 C ATOM 685 CH2 TRP A 46 1.931 4.572 4.379 1.00 0.00 C ATOM 0 H TRP A 46 -4.377 2.977 5.554 1.00 0.00 H new ATOM 0 HA TRP A 46 -2.543 1.702 6.020 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.625 3.500 8.431 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.276 2.461 8.015 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -3.071 5.627 6.725 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -1.527 6.931 5.101 1.00 0.00 H new ATOM 0 HE3 TRP A 46 0.622 2.165 6.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 0.996 6.470 3.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 2.589 2.670 5.041 1.00 0.00 H new ATOM 0 HH2 TRP A 46 2.811 4.735 3.774 1.00 0.00 H new ATOM 696 N ASN A 47 -4.194 -0.059 7.191 1.00 0.00 N ATOM 697 CA ASN A 47 -4.609 -1.259 7.898 1.00 0.00 C ATOM 698 C ASN A 47 -4.267 -2.487 7.053 1.00 0.00 C ATOM 699 O ASN A 47 -5.146 -3.081 6.430 1.00 0.00 O ATOM 700 CB ASN A 47 -6.119 -1.259 8.144 1.00 0.00 C ATOM 701 CG ASN A 47 -6.438 -0.911 9.599 1.00 0.00 C ATOM 702 OD1 ASN A 47 -5.808 -0.067 10.215 1.00 0.00 O ATOM 703 ND2 ASN A 47 -7.448 -1.607 10.113 1.00 0.00 N ATOM 0 H ASN A 47 -4.542 0.015 6.235 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.088 -1.284 8.855 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.599 -0.539 7.481 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.530 -2.239 7.902 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.738 -1.449 11.078 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.933 -2.299 9.542 1.00 0.00 H new ATOM 710 N ILE A 48 -2.987 -2.833 7.059 1.00 0.00 N ATOM 711 CA ILE A 48 -2.519 -3.980 6.300 1.00 0.00 C ATOM 712 C ILE A 48 -3.550 -5.106 6.397 1.00 0.00 C ATOM 713 O ILE A 48 -3.965 -5.661 5.381 1.00 0.00 O ATOM 714 CB ILE A 48 -1.117 -4.389 6.758 1.00 0.00 C ATOM 715 CG1 ILE A 48 -0.072 -3.369 6.301 1.00 0.00 C ATOM 716 CG2 ILE A 48 -0.779 -5.806 6.291 1.00 0.00 C ATOM 717 CD1 ILE A 48 1.319 -3.740 6.819 1.00 0.00 C ATOM 0 H ILE A 48 -2.261 -2.339 7.577 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.424 -3.725 5.245 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.102 -4.398 7.848 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.058 -3.321 5.212 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.345 -2.377 6.661 1.00 0.00 H new ATOM 0 HG21 ILE A 48 0.222 -6.072 6.630 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -1.501 -6.508 6.707 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.817 -5.849 5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 48 2.043 -2.999 6.480 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.307 -3.764 7.909 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.599 -4.722 6.438 1.00 0.00 H new ATOM 729 N GLU A 49 -3.933 -5.410 7.628 1.00 0.00 N ATOM 730 CA GLU A 49 -4.908 -6.460 7.871 1.00 0.00 C ATOM 731 C GLU A 49 -6.090 -6.319 6.910 1.00 0.00 C ATOM 732 O GLU A 49 -6.525 -7.300 6.309 1.00 0.00 O ATOM 733 CB GLU A 49 -5.380 -6.444 9.326 1.00 0.00 C ATOM 734 CG GLU A 49 -5.196 -7.816 9.977 1.00 0.00 C ATOM 735 CD GLU A 49 -6.311 -8.776 9.557 1.00 0.00 C ATOM 736 OE1 GLU A 49 -6.381 -9.068 8.344 1.00 0.00 O ATOM 737 OE2 GLU A 49 -7.068 -9.196 10.459 1.00 0.00 O ATOM 0 H GLU A 49 -3.586 -4.948 8.468 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.429 -7.422 7.689 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.821 -5.694 9.885 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.430 -6.155 9.368 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.229 -8.230 9.693 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.192 -7.710 11.062 1.00 0.00 H new ATOM 744 N ALA A 50 -6.575 -5.092 6.794 1.00 0.00 N ATOM 745 CA ALA A 50 -7.698 -4.811 5.916 1.00 0.00 C ATOM 746 C ALA A 50 -7.190 -4.651 4.482 1.00 0.00 C ATOM 747 O ALA A 50 -7.638 -5.355 3.579 1.00 0.00 O ATOM 748 CB ALA A 50 -8.437 -3.568 6.415 1.00 0.00 C ATOM 0 H ALA A 50 -6.211 -4.281 7.294 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.408 -5.638 5.924 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.280 -3.357 5.757 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.802 -3.744 7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.756 -2.717 6.418 1.00 0.00 H new ATOM 754 N ALA A 51 -6.262 -3.720 4.317 1.00 0.00 N ATOM 755 CA ALA A 51 -5.689 -3.458 3.007 1.00 0.00 C ATOM 756 C ALA A 51 -5.422 -4.787 2.297 1.00 0.00 C ATOM 757 O ALA A 51 -5.807 -4.966 1.143 1.00 0.00 O ATOM 758 CB ALA A 51 -4.421 -2.616 3.164 1.00 0.00 C ATOM 0 H ALA A 51 -5.892 -3.138 5.068 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.385 -2.889 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.991 -2.419 2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.669 -1.671 3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.698 -3.157 3.775 1.00 0.00 H new ATOM 764 N VAL A 52 -4.766 -5.685 3.017 1.00 0.00 N ATOM 765 CA VAL A 52 -4.444 -6.992 2.471 1.00 0.00 C ATOM 766 C VAL A 52 -5.710 -7.622 1.887 1.00 0.00 C ATOM 767 O VAL A 52 -5.683 -8.172 0.787 1.00 0.00 O ATOM 768 CB VAL A 52 -3.784 -7.860 3.544 1.00 0.00 C ATOM 769 CG1 VAL A 52 -3.853 -9.342 3.169 1.00 0.00 C ATOM 770 CG2 VAL A 52 -2.339 -7.423 3.791 1.00 0.00 C ATOM 0 H VAL A 52 -4.449 -5.533 3.974 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.723 -6.899 1.659 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.338 -7.723 4.473 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.377 -9.937 3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.896 -9.644 3.068 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.336 -9.502 2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.893 -8.056 4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.768 -7.516 2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.325 -6.385 4.124 1.00 0.00 H new ATOM 780 N GLN A 53 -6.788 -7.520 2.649 1.00 0.00 N ATOM 781 CA GLN A 53 -8.062 -8.074 2.221 1.00 0.00 C ATOM 782 C GLN A 53 -8.561 -7.350 0.969 1.00 0.00 C ATOM 783 O GLN A 53 -8.727 -7.966 -0.083 1.00 0.00 O ATOM 784 CB GLN A 53 -9.097 -8.000 3.346 1.00 0.00 C ATOM 785 CG GLN A 53 -9.142 -9.310 4.136 1.00 0.00 C ATOM 786 CD GLN A 53 -10.524 -9.959 4.042 1.00 0.00 C ATOM 787 OE1 GLN A 53 -11.469 -9.568 4.707 1.00 0.00 O ATOM 788 NE2 GLN A 53 -10.589 -10.971 3.181 1.00 0.00 N ATOM 0 H GLN A 53 -6.806 -7.062 3.560 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.915 -9.126 1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.853 -7.175 4.016 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.081 -7.790 2.927 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.387 -9.996 3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.897 -9.118 5.180 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -9.760 -11.248 2.655 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.468 -11.470 3.046 1.00 0.00 H new