USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 329 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 THR OG1 : rot 180:sc= 0.0597 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= 1.23 (180deg=1.01) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -2.85! C(o=-2.8!,f=-3.1!) USER MOD Single : A 47 SER OG : rot -3:sc= 0.0455 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 28.867 42.231 36.368 1.00 0.00 N ATOM 185 CA THR A 12 27.456 42.661 36.452 1.00 0.00 C ATOM 186 C THR A 12 26.539 41.691 35.703 1.00 0.00 C ATOM 187 O THR A 12 26.976 40.994 34.787 1.00 0.00 O ATOM 188 CB THR A 12 27.244 44.122 35.980 1.00 0.00 C ATOM 189 OG1 THR A 12 26.896 44.217 34.618 1.00 0.00 O ATOM 190 CG2 THR A 12 28.438 45.048 36.212 1.00 0.00 C ATOM 0 HA THR A 12 27.184 42.639 37.507 1.00 0.00 H new ATOM 0 HB THR A 12 26.418 44.454 36.609 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.774 45.159 34.377 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.198 46.048 35.851 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.663 45.091 37.278 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.305 44.666 35.673 1.00 0.00 H new ATOM 198 N ASP A 13 25.254 41.663 36.054 1.00 0.00 N ATOM 199 CA ASP A 13 24.220 40.856 35.382 1.00 0.00 C ATOM 200 C ASP A 13 23.971 41.234 33.904 1.00 0.00 C ATOM 201 O ASP A 13 23.568 40.386 33.102 1.00 0.00 O ATOM 202 CB ASP A 13 22.900 40.889 36.179 1.00 0.00 C ATOM 203 CG ASP A 13 22.433 42.268 36.667 1.00 0.00 C ATOM 204 OD1 ASP A 13 21.539 42.287 37.548 1.00 0.00 O ATOM 205 OD2 ASP A 13 23.000 43.319 36.276 1.00 0.00 O1- ATOM 0 H ASP A 13 24.888 42.212 36.832 1.00 0.00 H new ATOM 0 HA ASP A 13 24.614 39.840 35.361 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.114 40.462 35.556 1.00 0.00 H new ATOM 0 HB3 ASP A 13 23.008 40.238 37.046 1.00 0.00 H new ATOM 210 N ALA A 14 24.245 42.483 33.521 1.00 0.00 N ATOM 211 CA ALA A 14 24.263 42.896 32.120 1.00 0.00 C ATOM 212 C ALA A 14 25.558 42.469 31.402 1.00 0.00 C ATOM 213 O ALA A 14 25.543 42.230 30.193 1.00 0.00 O ATOM 214 CB ALA A 14 24.080 44.414 32.054 1.00 0.00 C ATOM 0 H ALA A 14 24.460 43.235 34.175 1.00 0.00 H new ATOM 0 HA ALA A 14 23.445 42.397 31.600 1.00 0.00 H new ATOM 0 HB1 ALA A 14 24.091 44.737 31.013 1.00 0.00 H new ATOM 0 HB2 ALA A 14 23.127 44.686 32.508 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.891 44.902 32.594 1.00 0.00 H new ATOM 220 N GLU A 15 26.677 42.360 32.127 1.00 0.00 N ATOM 221 CA GLU A 15 27.979 42.013 31.567 1.00 0.00 C ATOM 222 C GLU A 15 28.108 40.493 31.384 1.00 0.00 C ATOM 223 O GLU A 15 28.649 40.037 30.373 1.00 0.00 O ATOM 224 CB GLU A 15 29.083 42.606 32.463 1.00 0.00 C ATOM 225 CG GLU A 15 30.420 42.845 31.740 1.00 0.00 C ATOM 226 CD GLU A 15 30.461 44.204 31.015 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.481 44.925 31.130 1.00 0.00 O ATOM 228 OE2 GLU A 15 29.472 44.571 30.336 1.00 0.00 O1- ATOM 0 H GLU A 15 26.699 42.514 33.135 1.00 0.00 H new ATOM 0 HA GLU A 15 28.087 42.444 30.572 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.732 43.552 32.876 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.253 41.934 33.304 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.234 42.797 32.463 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.587 42.046 31.018 1.00 0.00 H new ATOM 235 N HIS A 16 27.548 39.694 32.308 1.00 0.00 N ATOM 236 CA HIS A 16 27.572 38.226 32.241 1.00 0.00 C ATOM 237 C HIS A 16 26.988 37.721 30.917 1.00 0.00 C ATOM 238 O HIS A 16 27.568 36.836 30.284 1.00 0.00 O ATOM 239 CB HIS A 16 26.885 37.582 33.471 1.00 0.00 C ATOM 240 CG HIS A 16 25.813 36.555 33.151 1.00 0.00 C ATOM 241 ND1 HIS A 16 24.484 36.880 32.871 1.00 0.00 N ATOM 242 CD2 HIS A 16 25.973 35.204 32.980 1.00 0.00 C ATOM 243 CE1 HIS A 16 23.881 35.737 32.512 1.00 0.00 C ATOM 244 NE2 HIS A 16 24.746 34.714 32.584 1.00 0.00 N ATOM 0 H HIS A 16 27.062 40.054 33.129 1.00 0.00 H new ATOM 0 HA HIS A 16 28.615 37.911 32.271 1.00 0.00 H new ATOM 0 HB2 HIS A 16 27.649 37.106 34.086 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.439 38.373 34.073 1.00 0.00 H new ATOM 0 HD2 HIS A 16 26.880 34.636 33.126 1.00 0.00 H new ATOM 0 HE1 HIS A 16 22.848 35.652 32.209 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.532 33.738 32.380 1.00 0.00 H new ATOM 252 N ALA A 17 25.917 38.376 30.455 1.00 0.00 N ATOM 253 CA ALA A 17 25.225 38.087 29.207 1.00 0.00 C ATOM 254 C ALA A 17 26.113 38.188 27.950 1.00 0.00 C ATOM 255 O ALA A 17 25.712 37.685 26.897 1.00 0.00 O ATOM 256 CB ALA A 17 24.028 39.035 29.113 1.00 0.00 C ATOM 0 H ALA A 17 25.497 39.152 30.966 1.00 0.00 H new ATOM 0 HA ALA A 17 24.908 37.044 29.230 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.485 38.845 28.187 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.365 38.869 29.962 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.379 40.067 29.123 1.00 0.00 H new ATOM 262 N LYS A 18 27.305 38.803 28.039 1.00 0.00 N ATOM 263 CA LYS A 18 28.326 38.848 26.991 1.00 0.00 C ATOM 264 C LYS A 18 29.354 37.714 27.094 1.00 0.00 C ATOM 265 O LYS A 18 29.709 37.105 26.090 1.00 0.00 O ATOM 266 CB LYS A 18 29.009 40.200 27.077 1.00 0.00 C ATOM 267 CG LYS A 18 27.972 41.330 26.975 1.00 0.00 C ATOM 268 CD LYS A 18 28.743 42.605 26.726 1.00 0.00 C ATOM 269 CE LYS A 18 27.807 43.753 26.341 1.00 0.00 C ATOM 270 NZ LYS A 18 28.575 44.984 26.053 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.590 39.302 28.882 1.00 0.00 H new ATOM 0 HA LYS A 18 27.840 38.709 26.025 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.553 40.281 28.018 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.742 40.296 26.276 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.269 41.138 26.164 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.388 41.404 27.893 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.304 42.874 27.621 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.471 42.443 25.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.221 43.472 25.466 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.102 43.940 27.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.920 45.749 25.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.115 45.262 26.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.230 44.808 25.265 1.00 0.00 H new ATOM 284 N PHE A 19 29.822 37.383 28.299 1.00 0.00 N ATOM 285 CA PHE A 19 30.791 36.287 28.524 1.00 0.00 C ATOM 286 C PHE A 19 30.256 34.952 28.022 1.00 0.00 C ATOM 287 O PHE A 19 30.985 34.203 27.370 1.00 0.00 O ATOM 288 CB PHE A 19 31.241 36.243 30.006 1.00 0.00 C ATOM 289 CG PHE A 19 30.840 35.043 30.868 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.273 33.737 30.547 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.069 35.231 32.032 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.844 32.637 31.301 1.00 0.00 C ATOM 293 CE2 PHE A 19 29.676 34.133 32.822 1.00 0.00 C ATOM 294 CZ PHE A 19 30.039 32.835 32.433 1.00 0.00 C ATOM 0 H PHE A 19 29.544 37.864 29.155 1.00 0.00 H new ATOM 0 HA PHE A 19 31.683 36.492 27.932 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.329 36.311 30.022 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.859 37.140 30.493 1.00 0.00 H new ATOM 0 HD1 PHE A 19 31.941 33.585 29.712 1.00 0.00 H new ATOM 0 HD2 PHE A 19 29.776 36.229 32.322 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.133 31.637 31.011 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.099 34.289 33.721 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.698 31.986 33.006 1.00 0.00 H new ATOM 304 N VAL A 20 28.969 34.708 28.257 1.00 0.00 N ATOM 305 CA VAL A 20 28.300 33.470 27.827 1.00 0.00 C ATOM 306 C VAL A 20 28.206 33.324 26.300 1.00 0.00 C ATOM 307 O VAL A 20 27.983 32.225 25.800 1.00 0.00 O ATOM 308 CB VAL A 20 26.922 33.299 28.480 1.00 0.00 C ATOM 309 CG1 VAL A 20 27.047 33.134 30.000 1.00 0.00 C ATOM 310 CG2 VAL A 20 25.989 34.469 28.175 1.00 0.00 C ATOM 0 H VAL A 20 28.356 35.358 28.750 1.00 0.00 H new ATOM 0 HA VAL A 20 28.942 32.662 28.178 1.00 0.00 H new ATOM 0 HB VAL A 20 26.489 32.395 28.051 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.055 33.015 30.436 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.649 32.253 30.222 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.526 34.017 30.424 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.026 34.302 28.659 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.429 35.393 28.551 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.845 34.548 27.097 1.00 0.00 H new ATOM 320 N GLU A 21 28.432 34.396 25.537 1.00 0.00 N ATOM 321 CA GLU A 21 28.436 34.380 24.069 1.00 0.00 C ATOM 322 C GLU A 21 29.758 33.901 23.499 1.00 0.00 C ATOM 323 O GLU A 21 29.767 33.047 22.621 1.00 0.00 O ATOM 324 CB GLU A 21 28.178 35.776 23.481 1.00 0.00 C ATOM 325 CG GLU A 21 27.016 36.533 24.110 1.00 0.00 C ATOM 326 CD GLU A 21 25.649 35.970 23.695 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.385 34.754 23.852 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.796 36.735 23.190 1.00 0.00 O1- ATOM 0 H GLU A 21 28.621 35.319 25.928 1.00 0.00 H new ATOM 0 HA GLU A 21 27.637 33.692 23.794 1.00 0.00 H new ATOM 0 HB2 GLU A 21 29.083 36.373 23.591 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.990 35.675 22.412 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.107 36.493 25.195 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.074 37.583 23.824 1.00 0.00 H new ATOM 335 N GLY A 22 30.889 34.374 24.035 1.00 0.00 N ATOM 336 CA GLY A 22 32.208 33.885 23.635 1.00 0.00 C ATOM 337 C GLY A 22 32.367 32.358 23.790 1.00 0.00 C ATOM 338 O GLY A 22 33.182 31.748 23.092 1.00 0.00 O ATOM 0 H GLY A 22 30.914 35.100 24.751 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.389 34.158 22.595 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.970 34.385 24.233 1.00 0.00 H new ATOM 342 N LEU A 23 31.522 31.709 24.600 1.00 0.00 N ATOM 343 CA LEU A 23 31.451 30.239 24.696 1.00 0.00 C ATOM 344 C LEU A 23 30.886 29.574 23.419 1.00 0.00 C ATOM 345 O LEU A 23 31.199 28.425 23.120 1.00 0.00 O ATOM 346 CB LEU A 23 30.663 29.792 25.947 1.00 0.00 C ATOM 347 CG LEU A 23 30.711 30.706 27.183 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.921 30.100 28.337 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.120 30.950 27.687 1.00 0.00 C ATOM 0 H LEU A 23 30.862 32.189 25.213 1.00 0.00 H new ATOM 0 HA LEU A 23 32.480 29.894 24.797 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.619 29.670 25.660 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.030 28.809 26.242 1.00 0.00 H new ATOM 0 HG LEU A 23 30.279 31.652 26.857 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.970 30.764 29.200 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.881 29.970 28.037 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.347 29.132 28.600 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.086 31.602 28.560 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.578 30.000 27.961 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.710 31.424 26.903 1.00 0.00 H new ATOM 361 N ALA A 24 30.107 30.309 22.623 1.00 0.00 N ATOM 362 CA ALA A 24 29.655 29.940 21.275 1.00 0.00 C ATOM 363 C ALA A 24 30.575 30.469 20.152 1.00 0.00 C ATOM 364 O ALA A 24 30.761 29.790 19.137 1.00 0.00 O ATOM 365 CB ALA A 24 28.227 30.453 21.113 1.00 0.00 C ATOM 0 H ALA A 24 29.756 31.222 22.912 1.00 0.00 H new ATOM 0 HA ALA A 24 29.693 28.855 21.176 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.858 30.196 20.120 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.588 29.994 21.867 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.213 31.536 21.236 1.00 0.00 H new ATOM 371 N LEU A 25 31.174 31.658 20.305 1.00 0.00 N ATOM 372 CA LEU A 25 32.058 32.270 19.296 1.00 0.00 C ATOM 373 C LEU A 25 33.366 31.490 19.204 1.00 0.00 C ATOM 374 O LEU A 25 33.709 30.931 18.159 1.00 0.00 O ATOM 375 CB LEU A 25 32.357 33.750 19.621 1.00 0.00 C ATOM 376 CG LEU A 25 31.120 34.606 19.881 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.514 36.038 20.221 1.00 0.00 C ATOM 378 CD2 LEU A 25 30.146 34.625 18.707 1.00 0.00 C ATOM 0 H LEU A 25 31.059 32.231 21.141 1.00 0.00 H new ATOM 0 HA LEU A 25 31.540 32.233 18.338 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.003 33.792 20.498 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.916 34.185 18.792 1.00 0.00 H new ATOM 0 HG LEU A 25 30.612 34.144 20.727 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.616 36.629 20.402 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.137 36.041 21.115 1.00 0.00 H new ATOM 0 HD13 LEU A 25 32.071 36.469 19.389 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.289 35.251 18.956 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.646 35.028 17.826 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.806 33.610 18.499 1.00 0.00 H new ATOM 390 N PHE A 26 34.053 31.440 20.340 1.00 0.00 N ATOM 391 CA PHE A 26 35.385 30.874 20.500 1.00 0.00 C ATOM 392 C PHE A 26 35.331 29.413 20.951 1.00 0.00 C ATOM 393 O PHE A 26 36.064 28.583 20.416 1.00 0.00 O ATOM 394 CB PHE A 26 36.182 31.717 21.513 1.00 0.00 C ATOM 395 CG PHE A 26 35.955 33.217 21.423 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.408 33.882 22.528 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.249 33.947 20.254 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.137 35.257 22.474 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.013 35.335 20.221 1.00 0.00 C ATOM 400 CZ PHE A 26 35.451 35.991 21.329 1.00 0.00 C ATOM 0 H PHE A 26 33.678 31.810 21.213 1.00 0.00 H new ATOM 0 HA PHE A 26 35.883 30.896 19.531 1.00 0.00 H new ATOM 0 HB2 PHE A 26 35.925 31.386 22.519 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.244 31.517 21.373 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.193 33.330 23.431 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.653 33.445 19.388 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.684 35.750 23.321 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.266 35.900 19.336 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.264 37.054 21.295 1.00 0.00 H new ATOM 410 N HIS A 27 34.416 29.096 21.879 1.00 0.00 N ATOM 411 CA HIS A 27 34.293 27.800 22.582 1.00 0.00 C ATOM 412 C HIS A 27 35.498 27.439 23.482 1.00 0.00 C ATOM 413 O HIS A 27 36.499 26.871 23.036 1.00 0.00 O ATOM 414 CB HIS A 27 33.872 26.689 21.592 1.00 0.00 C ATOM 415 CG HIS A 27 33.655 25.346 22.240 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.493 24.920 22.891 1.00 0.00 N ATOM 417 CD2 HIS A 27 34.608 24.381 22.361 1.00 0.00 C ATOM 418 CE1 HIS A 27 32.786 23.704 23.396 1.00 0.00 C ATOM 419 NE2 HIS A 27 34.050 23.360 23.097 1.00 0.00 N ATOM 0 H HIS A 27 33.706 29.764 22.177 1.00 0.00 H new ATOM 0 HA HIS A 27 33.488 27.903 23.310 1.00 0.00 H new ATOM 0 HB2 HIS A 27 32.953 26.992 21.090 1.00 0.00 H new ATOM 0 HB3 HIS A 27 34.638 26.591 20.823 1.00 0.00 H new ATOM 0 HD2 HIS A 27 35.609 24.411 21.957 1.00 0.00 H new ATOM 0 HE1 HIS A 27 32.100 23.092 23.962 1.00 0.00 H new ATOM 0 HE2 HIS A 27 34.515 22.494 23.368 1.00 0.00 H new ATOM 427 N LYS A 28 35.367 27.756 24.782 1.00 0.00 N ATOM 428 CA LYS A 28 36.280 27.416 25.894 1.00 0.00 C ATOM 429 C LYS A 28 37.692 27.964 25.676 1.00 0.00 C ATOM 430 O LYS A 28 38.644 27.212 25.476 1.00 0.00 O ATOM 431 CB LYS A 28 36.186 25.903 26.208 1.00 0.00 C ATOM 432 CG LYS A 28 36.321 25.530 27.698 1.00 0.00 C ATOM 433 CD LYS A 28 37.662 25.858 28.374 1.00 0.00 C ATOM 434 CE LYS A 28 38.829 25.067 27.772 1.00 0.00 C ATOM 435 NZ LYS A 28 40.108 25.398 28.439 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.565 28.294 25.109 1.00 0.00 H new ATOM 0 HA LYS A 28 35.959 27.927 26.802 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.229 25.532 25.843 1.00 0.00 H new ATOM 0 HB3 LYS A 28 36.964 25.383 25.648 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.529 26.038 28.249 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.143 24.459 27.798 1.00 0.00 H new ATOM 0 HD2 LYS A 28 37.862 26.925 28.279 1.00 0.00 H new ATOM 0 HD3 LYS A 28 37.591 25.641 29.440 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.634 23.999 27.867 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.906 25.284 26.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.877 24.846 28.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.305 26.413 28.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 40.041 25.168 29.451 1.00 0.00 H new ATOM 449 N ASP A 29 37.805 29.292 25.642 1.00 0.00 N ATOM 450 CA ASP A 29 39.033 30.004 25.294 1.00 0.00 C ATOM 451 C ASP A 29 38.986 31.446 25.821 1.00 0.00 C ATOM 452 O ASP A 29 38.546 32.387 25.149 1.00 0.00 O ATOM 453 CB ASP A 29 39.228 29.972 23.771 1.00 0.00 C ATOM 454 CG ASP A 29 40.602 30.486 23.339 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.473 30.739 24.206 1.00 0.00 O ATOM 456 OD2 ASP A 29 40.835 30.586 22.115 1.00 0.00 O1- ATOM 0 H ASP A 29 37.028 29.915 25.861 1.00 0.00 H new ATOM 0 HA ASP A 29 39.884 29.511 25.764 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.099 28.950 23.414 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.454 30.576 23.297 1.00 0.00 H new ATOM 461 N TRP A 30 39.397 31.638 27.070 1.00 0.00 N ATOM 462 CA TRP A 30 39.236 32.911 27.760 1.00 0.00 C ATOM 463 C TRP A 30 40.152 33.990 27.161 1.00 0.00 C ATOM 464 O TRP A 30 39.806 35.173 27.175 1.00 0.00 O ATOM 465 CB TRP A 30 39.486 32.713 29.259 1.00 0.00 C ATOM 466 CG TRP A 30 39.043 31.421 29.874 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.739 30.708 30.787 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.807 30.684 29.654 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.015 29.586 31.154 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.822 29.517 30.470 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.704 30.864 28.796 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.788 28.577 30.431 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.645 29.942 28.768 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.695 28.796 29.577 1.00 0.00 C ATOM 0 H TRP A 30 39.850 30.917 27.631 1.00 0.00 H new ATOM 0 HA TRP A 30 38.214 33.265 27.625 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.556 32.820 29.438 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.991 33.525 29.792 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.713 30.973 31.172 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.325 28.900 31.842 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.672 31.727 28.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.829 27.693 31.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.794 30.114 28.126 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.888 28.079 29.542 1.00 0.00 H new ATOM 485 N LYS A 31 41.256 33.554 26.528 1.00 0.00 N ATOM 486 CA LYS A 31 42.201 34.347 25.723 1.00 0.00 C ATOM 487 C LYS A 31 41.580 35.015 24.485 1.00 0.00 C ATOM 488 O LYS A 31 42.293 35.710 23.760 1.00 0.00 O ATOM 489 CB LYS A 31 43.393 33.466 25.279 1.00 0.00 C ATOM 490 CG LYS A 31 44.170 32.721 26.375 1.00 0.00 C ATOM 491 CD LYS A 31 44.741 33.681 27.420 1.00 0.00 C ATOM 492 CE LYS A 31 45.535 32.980 28.520 1.00 0.00 C ATOM 493 NZ LYS A 31 46.950 32.720 28.162 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.529 32.572 26.568 1.00 0.00 H new ATOM 0 HA LYS A 31 42.531 35.154 26.377 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.020 32.727 24.570 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.097 34.099 24.739 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.511 32.003 26.863 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.982 32.152 25.922 1.00 0.00 H new ATOM 0 HD2 LYS A 31 45.386 34.406 26.923 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.923 34.241 27.873 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.504 33.590 29.423 1.00 0.00 H new ATOM 0 HE3 LYS A 31 45.050 32.033 28.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 47.426 32.243 28.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.989 32.113 27.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 47.429 33.621 27.962 1.00 0.00 H new ATOM 507 N LYS A 32 40.276 34.843 24.246 1.00 0.00 N ATOM 508 CA LYS A 32 39.491 35.588 23.249 1.00 0.00 C ATOM 509 C LYS A 32 38.327 36.346 23.890 1.00 0.00 C ATOM 510 O LYS A 32 38.069 37.482 23.512 1.00 0.00 O ATOM 511 CB LYS A 32 38.981 34.624 22.171 1.00 0.00 C ATOM 512 CG LYS A 32 40.067 33.989 21.288 1.00 0.00 C ATOM 513 CD LYS A 32 40.748 34.945 20.290 1.00 0.00 C ATOM 514 CE LYS A 32 39.754 35.532 19.274 1.00 0.00 C ATOM 515 NZ LYS A 32 40.430 36.232 18.154 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.717 34.160 24.757 1.00 0.00 H new ATOM 0 HA LYS A 32 40.143 36.332 22.791 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.419 33.826 22.657 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.282 35.160 21.529 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.832 33.560 21.935 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.622 33.165 20.730 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.227 35.757 20.837 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.535 34.411 19.758 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.133 34.731 18.875 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.088 36.228 19.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.716 36.609 17.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.003 37.015 18.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.046 35.564 17.648 1.00 0.00 H new ATOM 529 N ILE A 33 37.686 35.785 24.924 1.00 0.00 N ATOM 530 CA ILE A 33 36.509 36.381 25.585 1.00 0.00 C ATOM 531 C ILE A 33 36.747 37.809 26.069 1.00 0.00 C ATOM 532 O ILE A 33 35.865 38.662 25.945 1.00 0.00 O ATOM 533 CB ILE A 33 35.984 35.469 26.720 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.490 34.147 26.112 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.840 36.158 27.487 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.744 33.221 27.069 1.00 0.00 C ATOM 0 H ILE A 33 37.970 34.895 25.332 1.00 0.00 H new ATOM 0 HA ILE A 33 35.732 36.454 24.824 1.00 0.00 H new ATOM 0 HB ILE A 33 36.793 35.272 27.424 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.835 34.376 25.272 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.348 33.609 25.709 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.486 35.500 28.280 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.203 37.089 27.923 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.021 36.374 26.801 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.440 32.318 26.539 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.398 32.952 27.899 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.861 33.731 27.454 1.00 0.00 H new ATOM 548 N LYS A 34 37.952 38.099 26.556 1.00 0.00 N ATOM 549 CA LYS A 34 38.313 39.435 27.045 1.00 0.00 C ATOM 550 C LYS A 34 38.200 40.552 25.998 1.00 0.00 C ATOM 551 O LYS A 34 37.898 41.693 26.344 1.00 0.00 O ATOM 552 CB LYS A 34 39.672 39.325 27.748 1.00 0.00 C ATOM 553 CG LYS A 34 40.926 39.394 26.874 1.00 0.00 C ATOM 554 CD LYS A 34 41.065 38.359 25.747 1.00 0.00 C ATOM 555 CE LYS A 34 42.501 38.334 25.186 1.00 0.00 C ATOM 556 NZ LYS A 34 43.131 39.668 25.075 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.708 37.417 26.624 1.00 0.00 H new ATOM 0 HA LYS A 34 37.573 39.767 27.773 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.733 40.123 28.488 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.693 38.382 28.293 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.969 40.387 26.426 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.795 39.300 27.525 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.802 37.370 26.123 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.363 38.593 24.946 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.119 37.705 25.827 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.486 37.868 24.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.819 39.663 24.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.399 40.383 24.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.618 39.897 25.965 1.00 0.00 H new ATOM 570 N GLU A 35 38.315 40.203 24.719 1.00 0.00 N ATOM 571 CA GLU A 35 38.056 41.112 23.595 1.00 0.00 C ATOM 572 C GLU A 35 36.569 41.336 23.299 1.00 0.00 C ATOM 573 O GLU A 35 36.200 42.418 22.838 1.00 0.00 O ATOM 574 CB GLU A 35 38.746 40.589 22.320 1.00 0.00 C ATOM 575 CG GLU A 35 40.274 40.527 22.421 1.00 0.00 C ATOM 576 CD GLU A 35 40.846 41.793 23.064 1.00 0.00 C ATOM 577 OE1 GLU A 35 40.545 42.909 22.576 1.00 0.00 O ATOM 578 OE2 GLU A 35 41.552 41.690 24.092 1.00 0.00 O1- ATOM 0 H GLU A 35 38.595 39.267 24.425 1.00 0.00 H new ATOM 0 HA GLU A 35 38.467 42.075 23.898 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.366 39.592 22.096 1.00 0.00 H new ATOM 0 HB3 GLU A 35 38.473 41.230 21.482 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.566 39.656 23.008 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.700 40.398 21.426 1.00 0.00 H new ATOM 585 N TYR A 36 35.711 40.355 23.594 1.00 0.00 N ATOM 586 CA TYR A 36 34.290 40.406 23.243 1.00 0.00 C ATOM 587 C TYR A 36 33.529 41.363 24.150 1.00 0.00 C ATOM 588 O TYR A 36 32.721 42.173 23.697 1.00 0.00 O ATOM 589 CB TYR A 36 33.689 39.003 23.330 1.00 0.00 C ATOM 590 CG TYR A 36 32.233 38.991 22.932 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.225 38.861 23.906 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.897 39.188 21.582 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.875 38.900 23.518 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.549 39.249 21.196 1.00 0.00 C ATOM 595 CZ TYR A 36 29.532 39.089 22.161 1.00 0.00 C ATOM 596 OH TYR A 36 28.230 39.133 21.780 1.00 0.00 O ATOM 0 H TYR A 36 35.983 39.502 24.083 1.00 0.00 H new ATOM 0 HA TYR A 36 34.202 40.777 22.222 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.248 38.327 22.683 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.791 38.627 24.348 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.488 38.732 24.946 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.676 39.292 20.841 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.098 38.785 24.259 1.00 0.00 H new ATOM 0 HE2 TYR A 36 30.290 39.418 20.161 1.00 0.00 H new ATOM 0 HH TYR A 36 28.177 39.271 20.811 1.00 0.00 H new ATOM 606 N ILE A 37 33.842 41.285 25.441 1.00 0.00 N ATOM 607 CA ILE A 37 33.357 42.234 26.444 1.00 0.00 C ATOM 608 C ILE A 37 33.981 43.631 26.242 1.00 0.00 C ATOM 609 O ILE A 37 33.241 44.618 26.240 1.00 0.00 O ATOM 610 CB ILE A 37 33.563 41.648 27.860 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.607 40.452 28.097 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.298 42.698 28.942 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.245 39.101 27.796 1.00 0.00 C ATOM 0 H ILE A 37 34.444 40.556 25.825 1.00 0.00 H new ATOM 0 HA ILE A 37 32.285 42.385 26.321 1.00 0.00 H new ATOM 0 HB ILE A 37 34.600 41.319 27.923 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.271 40.464 29.134 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.721 40.575 27.474 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.452 42.254 29.925 1.00 0.00 H new ATOM 0 HG22 ILE A 37 33.983 43.536 28.811 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.271 43.053 28.861 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.522 38.307 27.983 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.556 39.070 26.752 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.114 38.958 28.438 1.00 0.00 H new ATOM 625 N GLY A 38 35.301 43.724 26.015 1.00 0.00 N ATOM 626 CA GLY A 38 35.977 44.968 25.603 1.00 0.00 C ATOM 627 C GLY A 38 37.385 45.147 26.180 1.00 0.00 C ATOM 628 O GLY A 38 37.539 45.785 27.219 1.00 0.00 O ATOM 0 H GLY A 38 35.936 42.932 26.113 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.038 44.990 24.515 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.364 45.817 25.905 1.00 0.00 H new ATOM 682 N VAL A 42 42.209 38.634 31.423 1.00 0.00 N ATOM 683 CA VAL A 42 41.526 37.318 31.462 1.00 0.00 C ATOM 684 C VAL A 42 41.200 36.848 32.893 1.00 0.00 C ATOM 685 O VAL A 42 40.292 36.040 33.068 1.00 0.00 O ATOM 686 CB VAL A 42 42.318 36.281 30.628 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.785 34.855 30.732 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.303 36.694 29.154 1.00 0.00 C ATOM 0 HA VAL A 42 40.548 37.430 30.994 1.00 0.00 H new ATOM 0 HB VAL A 42 43.327 36.275 31.041 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.396 34.193 30.118 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.825 34.527 31.771 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.753 34.826 30.381 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.860 35.965 28.566 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.273 36.736 28.798 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.765 37.676 29.046 1.00 0.00 H new ATOM 698 N VAL A 43 41.859 37.387 33.926 1.00 0.00 N ATOM 699 CA VAL A 43 41.769 36.902 35.332 1.00 0.00 C ATOM 700 C VAL A 43 40.324 36.788 35.867 1.00 0.00 C ATOM 701 O VAL A 43 39.893 35.719 36.299 1.00 0.00 O ATOM 702 CB VAL A 43 42.616 37.796 36.271 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.577 37.316 37.728 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.090 37.842 35.850 1.00 0.00 C ATOM 0 H VAL A 43 42.483 38.186 33.819 1.00 0.00 H new ATOM 0 HA VAL A 43 42.170 35.888 35.321 1.00 0.00 H new ATOM 0 HB VAL A 43 42.168 38.787 36.192 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.186 37.976 38.345 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.548 37.330 38.088 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.969 36.300 37.787 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.645 38.481 36.537 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.507 36.835 35.874 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.167 38.243 34.839 1.00 0.00 H new ATOM 714 N GLN A 44 39.560 37.877 35.802 1.00 0.00 N ATOM 715 CA GLN A 44 38.133 37.983 36.183 1.00 0.00 C ATOM 716 C GLN A 44 37.226 37.133 35.289 1.00 0.00 C ATOM 717 O GLN A 44 36.236 36.576 35.763 1.00 0.00 O ATOM 718 CB GLN A 44 37.632 39.451 36.204 1.00 0.00 C ATOM 719 CG GLN A 44 38.609 40.571 35.800 1.00 0.00 C ATOM 720 CD GLN A 44 39.261 40.330 34.446 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.474 40.321 34.315 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.541 39.906 33.442 1.00 0.00 N ATOM 0 H GLN A 44 39.931 38.765 35.464 1.00 0.00 H new ATOM 0 HA GLN A 44 38.074 37.591 37.198 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.766 39.514 35.545 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.281 39.666 37.213 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.075 41.521 35.776 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.385 40.661 36.560 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.523 39.898 33.512 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.996 39.583 32.588 1.00 0.00 H new ATOM 731 N ILE A 45 37.542 37.011 33.999 1.00 0.00 N ATOM 732 CA ILE A 45 36.772 36.176 33.065 1.00 0.00 C ATOM 733 C ILE A 45 36.975 34.696 33.361 1.00 0.00 C ATOM 734 O ILE A 45 36.030 33.927 33.249 1.00 0.00 O ATOM 735 CB ILE A 45 37.134 36.532 31.606 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.532 37.907 31.258 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.659 35.480 30.585 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.209 38.570 30.067 1.00 0.00 C ATOM 0 H ILE A 45 38.336 37.485 33.569 1.00 0.00 H new ATOM 0 HA ILE A 45 35.711 36.383 33.202 1.00 0.00 H new ATOM 0 HB ILE A 45 38.222 36.556 31.541 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.470 37.789 31.045 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.612 38.562 32.125 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.946 35.792 29.581 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.120 34.519 30.812 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.575 35.384 30.639 1.00 0.00 H new ATOM 0 HD11 ILE A 45 36.740 39.534 29.872 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.266 38.718 30.286 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.106 37.933 29.189 1.00 0.00 H new ATOM 750 N ARG A 46 38.171 34.289 33.780 1.00 0.00 N ATOM 751 CA ARG A 46 38.503 32.879 34.046 1.00 0.00 C ATOM 752 C ARG A 46 37.710 32.303 35.215 1.00 0.00 C ATOM 753 O ARG A 46 37.184 31.193 35.123 1.00 0.00 O ATOM 754 CB ARG A 46 40.003 32.795 34.297 1.00 0.00 C ATOM 755 CG ARG A 46 40.501 31.344 34.402 1.00 0.00 C ATOM 756 CD ARG A 46 41.968 31.249 33.989 1.00 0.00 C ATOM 757 NE ARG A 46 42.810 32.174 34.770 1.00 0.00 N ATOM 758 CZ ARG A 46 43.719 33.000 34.287 1.00 0.00 C ATOM 759 NH1 ARG A 46 44.093 32.999 33.036 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 44.261 33.888 35.062 1.00 0.00 N ATOM 0 H ARG A 46 38.948 34.929 33.948 1.00 0.00 H new ATOM 0 HA ARG A 46 38.227 32.275 33.182 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.532 33.300 33.489 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.245 33.326 35.218 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.381 30.986 35.424 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.896 30.699 33.765 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.321 30.227 34.129 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.064 31.476 32.927 1.00 0.00 H new ATOM 0 HE ARG A 46 42.677 32.176 35.781 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.678 32.338 32.380 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.801 33.660 32.715 1.00 0.00 H new ATOM 0 HH21 ARG A 46 43.984 33.947 36.042 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.964 34.528 34.691 1.00 0.00 H new ATOM 774 N SER A 47 37.601 33.086 36.287 1.00 0.00 N ATOM 775 CA SER A 47 36.802 32.740 37.472 1.00 0.00 C ATOM 776 C SER A 47 35.296 32.780 37.195 1.00 0.00 C ATOM 777 O SER A 47 34.582 31.887 37.658 1.00 0.00 O ATOM 778 CB SER A 47 37.173 33.627 38.669 1.00 0.00 C ATOM 779 OG SER A 47 36.985 35.002 38.379 1.00 0.00 O ATOM 0 H SER A 47 38.068 33.989 36.363 1.00 0.00 H new ATOM 0 HA SER A 47 37.046 31.709 37.727 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.565 33.350 39.530 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.213 33.452 38.944 1.00 0.00 H new ATOM 0 HG SER A 47 36.694 35.103 37.449 1.00 0.00 H new ATOM 785 N HIS A 48 34.806 33.744 36.404 1.00 0.00 N ATOM 786 CA HIS A 48 33.386 33.801 36.013 1.00 0.00 C ATOM 787 C HIS A 48 32.996 32.748 34.975 1.00 0.00 C ATOM 788 O HIS A 48 31.891 32.225 35.050 1.00 0.00 O ATOM 789 CB HIS A 48 33.000 35.200 35.517 1.00 0.00 C ATOM 790 CG HIS A 48 31.965 35.837 36.408 1.00 0.00 C ATOM 791 ND1 HIS A 48 32.127 36.066 37.776 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.725 36.253 36.026 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.974 36.621 38.187 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.116 36.744 37.161 1.00 0.00 N ATOM 0 H HIS A 48 35.373 34.500 36.019 1.00 0.00 H new ATOM 0 HA HIS A 48 32.824 33.574 36.919 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.888 35.832 35.480 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.614 35.133 34.500 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.304 36.207 35.033 1.00 0.00 H new ATOM 0 HE1 HIS A 48 30.766 36.926 39.202 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.175 37.134 37.213 1.00 0.00 H new ATOM 802 N ALA A 49 33.890 32.374 34.056 1.00 0.00 N ATOM 803 CA ALA A 49 33.646 31.329 33.068 1.00 0.00 C ATOM 804 C ALA A 49 33.206 30.031 33.739 1.00 0.00 C ATOM 805 O ALA A 49 32.103 29.557 33.506 1.00 0.00 O ATOM 806 CB ALA A 49 34.886 31.132 32.194 1.00 0.00 C ATOM 0 H ALA A 49 34.815 32.797 33.979 1.00 0.00 H new ATOM 0 HA ALA A 49 32.827 31.641 32.420 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.693 30.350 31.460 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.120 32.064 31.679 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.730 30.842 32.820 1.00 0.00 H new ATOM 812 N GLN A 50 33.968 29.541 34.707 1.00 0.00 N ATOM 813 CA GLN A 50 33.627 28.420 35.563 1.00 0.00 C ATOM 814 C GLN A 50 32.197 28.439 36.143 1.00 0.00 C ATOM 815 O GLN A 50 31.626 27.377 36.366 1.00 0.00 O ATOM 816 CB GLN A 50 34.657 28.438 36.686 1.00 0.00 C ATOM 817 CG GLN A 50 34.883 27.043 37.268 1.00 0.00 C ATOM 818 CD GLN A 50 35.635 27.054 38.593 1.00 0.00 C ATOM 819 OE1 GLN A 50 36.008 28.090 39.133 1.00 0.00 O ATOM 820 NE2 GLN A 50 35.926 25.901 39.155 1.00 0.00 N ATOM 0 H GLN A 50 34.883 29.935 34.925 1.00 0.00 H new ATOM 0 HA GLN A 50 33.645 27.509 34.965 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.600 28.832 36.308 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.323 29.112 37.475 1.00 0.00 H new ATOM 0 HG2 GLN A 50 33.918 26.556 37.411 1.00 0.00 H new ATOM 0 HG3 GLN A 50 35.439 26.443 36.548 1.00 0.00 H new ATOM 0 HE21 GLN A 50 35.623 25.030 38.719 1.00 0.00 H new ATOM 0 HE22 GLN A 50 36.454 25.878 40.027 1.00 0.00 H new ATOM 829 N LYS A 51 31.576 29.609 36.338 1.00 0.00 N ATOM 830 CA LYS A 51 30.167 29.706 36.763 1.00 0.00 C ATOM 831 C LYS A 51 29.188 29.174 35.714 1.00 0.00 C ATOM 832 O LYS A 51 28.235 28.500 36.108 1.00 0.00 O ATOM 833 CB LYS A 51 29.796 31.157 37.118 1.00 0.00 C ATOM 834 CG LYS A 51 30.715 31.830 38.133 1.00 0.00 C ATOM 835 CD LYS A 51 30.590 31.176 39.509 1.00 0.00 C ATOM 836 CE LYS A 51 31.419 32.025 40.456 1.00 0.00 C ATOM 837 NZ LYS A 51 31.175 31.650 41.863 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.030 30.513 36.207 1.00 0.00 H new ATOM 0 HA LYS A 51 30.078 29.076 37.648 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.795 31.750 36.203 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.778 31.170 37.508 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.748 31.768 37.790 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.467 32.889 38.207 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.549 31.138 39.829 1.00 0.00 H new ATOM 0 HD3 LYS A 51 30.954 30.149 39.487 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.477 31.906 40.224 1.00 0.00 H new ATOM 0 HE3 LYS A 51 31.177 33.078 40.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 31.755 32.247 42.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.169 31.787 42.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 31.429 30.652 42.005 1.00 0.00 H new ATOM 851 N TYR A 52 29.425 29.369 34.406 1.00 0.00 N ATOM 852 CA TYR A 52 28.605 28.703 33.385 1.00 0.00 C ATOM 853 C TYR A 52 28.665 27.174 33.593 1.00 0.00 C ATOM 854 O TYR A 52 27.630 26.504 33.611 1.00 0.00 O ATOM 855 CB TYR A 52 29.012 29.112 31.934 1.00 0.00 C ATOM 856 CG TYR A 52 29.889 28.132 31.159 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.263 28.374 31.030 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.370 26.919 30.662 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.119 27.370 30.568 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.224 25.911 30.169 1.00 0.00 C ATOM 861 CZ TYR A 52 31.617 26.120 30.168 1.00 0.00 C ATOM 862 OH TYR A 52 32.478 25.136 29.802 1.00 0.00 O ATOM 0 H TYR A 52 30.162 29.970 34.038 1.00 0.00 H new ATOM 0 HA TYR A 52 27.573 29.034 33.505 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.100 29.278 31.360 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.535 30.067 31.985 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.664 29.343 31.289 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.302 26.759 30.659 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.181 27.558 30.518 1.00 0.00 H new ATOM 0 HE2 TYR A 52 29.813 24.985 29.795 1.00 0.00 H new ATOM 0 HH TYR A 52 31.972 24.334 29.554 1.00 0.00 H new ATOM 872 N PHE A 53 29.875 26.642 33.803 1.00 0.00 N ATOM 873 CA PHE A 53 30.175 25.212 33.880 1.00 0.00 C ATOM 874 C PHE A 53 29.591 24.566 35.141 1.00 0.00 C ATOM 875 O PHE A 53 28.972 23.505 35.069 1.00 0.00 O ATOM 876 CB PHE A 53 31.700 25.037 33.823 1.00 0.00 C ATOM 877 CG PHE A 53 32.164 23.600 33.973 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.099 22.723 32.872 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.625 23.129 35.218 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.471 21.375 33.020 1.00 0.00 C ATOM 881 CE2 PHE A 53 33.003 21.782 35.367 1.00 0.00 C ATOM 882 CZ PHE A 53 32.914 20.904 34.271 1.00 0.00 C ATOM 0 H PHE A 53 30.704 27.222 33.929 1.00 0.00 H new ATOM 0 HA PHE A 53 29.707 24.704 33.037 1.00 0.00 H new ATOM 0 HB2 PHE A 53 32.065 25.428 32.873 1.00 0.00 H new ATOM 0 HB3 PHE A 53 32.154 25.638 34.611 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.763 23.087 31.912 1.00 0.00 H new ATOM 0 HD2 PHE A 53 32.688 23.803 36.060 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.417 20.703 32.176 1.00 0.00 H new ATOM 0 HE2 PHE A 53 33.361 21.423 36.321 1.00 0.00 H new ATOM 0 HZ PHE A 53 33.186 19.866 34.390 1.00 0.00 H new