USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 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 37 CYS SG : rot -44:sc= 0.0124 USER MOD Set 1.2: A 51 MET CE :methyl -128:sc= -0.914 (180deg=-0.687) USER MOD Set 2.1: A 33 CYS SG : rot -67:sc= -2.76! USER MOD Set 2.2: A 35 HIS : no HD1:sc= -2.27! C(o=-5.9!,f=-6.7!) USER MOD Set 2.3: A 49 CYS SG : rot -30:sc= -0.769 USER MOD Set 2.4: A 52 CYS SG : rot -63:sc= -0.0541 USER MOD Set 3.1: A 18 CYS SG : rot 24:sc= -3.34! USER MOD Set 3.2: A 21 CYS SG : rot -54:sc= 2.06 USER MOD Set 3.3: A 39 CYS SG : rot 124:sc= -0.91 USER MOD Set 3.4: A 42 CYS SG : rot 177:sc= -0.231 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -1.53 K(o=-1.5,f=-3.4!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.46) USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.321 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 57 GLN : amide:sc= -0.833 K(o=-0.83,f=-0.1) USER MOD Single : A 59 SER OG : rot 69:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -3.950 -5.760 4.445 1.00 0.00 N ATOM 212 CA CYS A 18 -3.605 -4.522 5.135 1.00 0.00 C ATOM 213 C CYS A 18 -3.456 -4.760 6.634 1.00 0.00 C ATOM 214 O CYS A 18 -3.929 -5.764 7.166 1.00 0.00 O ATOM 215 CB CYS A 18 -4.672 -3.457 4.879 1.00 0.00 C ATOM 216 SG CYS A 18 -4.158 -1.767 5.327 1.00 0.00 S ATOM 0 HA CYS A 18 -2.650 -4.170 4.744 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.942 -3.475 3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.569 -3.714 5.442 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.860 -1.689 5.309 1.00 0.00 H new ATOM 221 N VAL A 19 -2.794 -3.827 7.312 1.00 0.00 N ATOM 222 CA VAL A 19 -2.583 -3.932 8.751 1.00 0.00 C ATOM 223 C VAL A 19 -3.186 -2.739 9.484 1.00 0.00 C ATOM 224 O VAL A 19 -3.749 -2.884 10.569 1.00 0.00 O ATOM 225 CB VAL A 19 -1.084 -4.026 9.093 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.480 -5.291 8.502 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.346 -2.792 8.598 1.00 0.00 C ATOM 0 H VAL A 19 -2.395 -2.990 6.887 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.081 -4.845 9.078 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.979 -4.073 10.177 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.579 -5.340 8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.991 -6.163 8.910 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.595 -5.277 7.418 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.712 -2.876 8.848 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.458 -2.711 7.517 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.762 -1.904 9.074 1.00 0.00 H new ATOM 237 N VAL A 20 -3.065 -1.559 8.883 1.00 0.00 N ATOM 238 CA VAL A 20 -3.599 -0.340 9.478 1.00 0.00 C ATOM 239 C VAL A 20 -5.112 -0.431 9.650 1.00 0.00 C ATOM 240 O VAL A 20 -5.668 0.079 10.623 1.00 0.00 O ATOM 241 CB VAL A 20 -3.265 0.895 8.621 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.785 1.231 8.725 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.667 0.665 7.173 1.00 0.00 C ATOM 0 H VAL A 20 -2.602 -1.422 7.985 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.130 -0.232 10.456 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.834 1.743 9.000 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.567 2.106 8.113 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.532 1.442 9.764 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.194 0.385 8.373 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.423 1.548 6.583 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.127 -0.196 6.778 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.739 0.477 7.119 1.00 0.00 H new ATOM 253 N CYS A 21 -5.772 -1.083 8.699 1.00 0.00 N ATOM 254 CA CYS A 21 -7.221 -1.240 8.743 1.00 0.00 C ATOM 255 C CYS A 21 -7.609 -2.715 8.683 1.00 0.00 C ATOM 256 O CYS A 21 -8.697 -3.097 9.112 1.00 0.00 O ATOM 257 CB CYS A 21 -7.874 -0.482 7.587 1.00 0.00 C ATOM 258 SG CYS A 21 -7.623 -1.253 5.955 1.00 0.00 S ATOM 0 H CYS A 21 -5.326 -1.512 7.888 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.578 -0.826 9.686 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.944 -0.401 7.778 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.477 0.533 7.562 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.351 -1.429 5.749 1.00 0.00 H new ATOM 263 N GLN A 22 -6.712 -3.536 8.147 1.00 0.00 N ATOM 264 CA GLN A 22 -6.961 -4.968 8.030 1.00 0.00 C ATOM 265 C GLN A 22 -8.402 -5.237 7.608 1.00 0.00 C ATOM 266 O GLN A 22 -9.018 -6.203 8.053 1.00 0.00 O ATOM 267 CB GLN A 22 -6.667 -5.668 9.358 1.00 0.00 C ATOM 268 CG GLN A 22 -7.654 -5.322 10.461 1.00 0.00 C ATOM 269 CD GLN A 22 -7.789 -6.424 11.492 1.00 0.00 C ATOM 270 OE1 GLN A 22 -6.820 -6.787 12.161 1.00 0.00 O ATOM 271 NE2 GLN A 22 -8.994 -6.965 11.626 1.00 0.00 N ATOM 0 H GLN A 22 -5.807 -3.234 7.787 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.297 -5.366 7.263 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.675 -6.746 9.200 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.662 -5.401 9.685 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.333 -4.405 10.955 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.630 -5.122 10.020 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.769 -6.634 11.051 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.145 -7.712 12.304 1.00 0.00 H new ATOM 280 N ASN A 23 -8.932 -4.374 6.746 1.00 0.00 N ATOM 281 CA ASN A 23 -10.300 -4.519 6.265 1.00 0.00 C ATOM 282 C ASN A 23 -10.328 -4.695 4.749 1.00 0.00 C ATOM 283 O ASN A 23 -11.090 -5.504 4.222 1.00 0.00 O ATOM 284 CB ASN A 23 -11.135 -3.299 6.663 1.00 0.00 C ATOM 285 CG ASN A 23 -12.593 -3.445 6.274 1.00 0.00 C ATOM 286 OD1 ASN A 23 -12.918 -4.059 5.257 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.480 -2.878 7.084 1.00 0.00 N ATOM 0 H ASN A 23 -8.435 -3.568 6.367 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.728 -5.410 6.725 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.062 -3.148 7.740 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.722 -2.409 6.188 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.476 -2.942 6.874 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.165 -2.379 7.916 1.00 0.00 H new ATOM 294 N GLY A 24 -9.490 -3.931 4.055 1.00 0.00 N ATOM 295 CA GLY A 24 -9.435 -4.017 2.607 1.00 0.00 C ATOM 296 C GLY A 24 -8.191 -4.732 2.117 1.00 0.00 C ATOM 297 O GLY A 24 -7.228 -4.903 2.865 1.00 0.00 O ATOM 0 H GLY A 24 -8.849 -3.255 4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.319 -4.541 2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.463 -3.012 2.185 1.00 0.00 H new ATOM 301 N THR A 25 -8.210 -5.153 0.856 1.00 0.00 N ATOM 302 CA THR A 25 -7.077 -5.856 0.267 1.00 0.00 C ATOM 303 C THR A 25 -5.983 -4.880 -0.152 1.00 0.00 C ATOM 304 O THR A 25 -6.263 -3.818 -0.709 1.00 0.00 O ATOM 305 CB THR A 25 -7.505 -6.686 -0.957 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.359 -7.302 -1.557 1.00 0.00 O ATOM 307 CG2 THR A 25 -8.213 -5.813 -1.982 1.00 0.00 C ATOM 0 H THR A 25 -8.998 -5.019 0.223 1.00 0.00 H new ATOM 0 HA THR A 25 -6.688 -6.527 1.033 1.00 0.00 H new ATOM 0 HB THR A 25 -8.197 -7.458 -0.621 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.640 -7.829 -2.334 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.506 -6.421 -2.838 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.101 -5.370 -1.531 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.540 -5.022 -2.313 1.00 0.00 H new ATOM 315 N VAL A 26 -4.734 -5.247 0.118 1.00 0.00 N ATOM 316 CA VAL A 26 -3.596 -4.406 -0.233 1.00 0.00 C ATOM 317 C VAL A 26 -3.123 -4.686 -1.655 1.00 0.00 C ATOM 318 O VAL A 26 -2.790 -5.820 -1.997 1.00 0.00 O ATOM 319 CB VAL A 26 -2.421 -4.617 0.739 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.717 -3.974 2.084 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.124 -6.100 0.901 1.00 0.00 C ATOM 0 H VAL A 26 -4.485 -6.122 0.579 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.934 -3.372 -0.163 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.536 -4.136 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.875 -4.134 2.757 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.875 -2.904 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.614 -4.422 2.512 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.291 -6.231 1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.005 -6.607 1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.863 -6.527 -0.067 1.00 0.00 H new ATOM 331 N ASN A 27 -3.096 -3.645 -2.480 1.00 0.00 N ATOM 332 CA ASN A 27 -2.664 -3.779 -3.867 1.00 0.00 C ATOM 333 C ASN A 27 -1.562 -2.776 -4.192 1.00 0.00 C ATOM 334 O ASN A 27 -1.486 -2.262 -5.308 1.00 0.00 O ATOM 335 CB ASN A 27 -3.848 -3.578 -4.814 1.00 0.00 C ATOM 336 CG ASN A 27 -3.573 -4.114 -6.206 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.342 -5.309 -6.387 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.596 -3.230 -7.196 1.00 0.00 N ATOM 0 H ASN A 27 -3.368 -2.699 -2.213 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.267 -4.785 -4.002 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.727 -4.075 -4.403 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.083 -2.516 -4.877 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.418 -3.532 -8.154 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.792 -2.249 -6.999 1.00 0.00 H new ATOM 345 N TRP A 28 -0.710 -2.502 -3.211 1.00 0.00 N ATOM 346 CA TRP A 28 0.388 -1.560 -3.392 1.00 0.00 C ATOM 347 C TRP A 28 1.602 -1.974 -2.567 1.00 0.00 C ATOM 348 O TRP A 28 1.465 -2.563 -1.495 1.00 0.00 O ATOM 349 CB TRP A 28 -0.053 -0.149 -3.002 1.00 0.00 C ATOM 350 CG TRP A 28 -1.036 0.453 -3.960 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.375 0.193 -4.031 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.757 1.413 -4.985 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.945 0.934 -5.037 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.974 1.692 -5.637 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.401 2.067 -5.413 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.062 2.594 -6.695 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.313 2.961 -6.462 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.913 3.218 -7.092 1.00 0.00 C ATOM 0 H TRP A 28 -0.759 -2.919 -2.281 1.00 0.00 H new ATOM 0 HA TRP A 28 0.669 -1.566 -4.445 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.497 -0.177 -2.007 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.825 0.494 -2.941 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.907 -0.494 -3.390 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.932 0.922 -5.296 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.349 1.877 -4.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.004 2.793 -7.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.203 3.470 -6.802 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.950 3.924 -7.908 1.00 0.00 H new ATOM 369 N VAL A 29 2.791 -1.662 -3.073 1.00 0.00 N ATOM 370 CA VAL A 29 4.029 -2.000 -2.383 1.00 0.00 C ATOM 371 C VAL A 29 4.758 -0.744 -1.915 1.00 0.00 C ATOM 372 O VAL A 29 4.724 0.291 -2.581 1.00 0.00 O ATOM 373 CB VAL A 29 4.970 -2.820 -3.285 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.299 -4.115 -3.717 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.397 -2.001 -4.493 1.00 0.00 C ATOM 0 H VAL A 29 2.922 -1.175 -3.960 1.00 0.00 H new ATOM 0 HA VAL A 29 3.754 -2.602 -1.517 1.00 0.00 H new ATOM 0 HB VAL A 29 5.863 -3.074 -2.714 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.978 -4.682 -4.354 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.049 -4.706 -2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.389 -3.886 -4.271 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.062 -2.596 -5.119 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.516 -1.714 -5.068 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.919 -1.105 -4.159 1.00 0.00 H new ATOM 385 N LEU A 30 5.418 -0.844 -0.766 1.00 0.00 N ATOM 386 CA LEU A 30 6.156 0.284 -0.209 1.00 0.00 C ATOM 387 C LEU A 30 7.660 0.086 -0.376 1.00 0.00 C ATOM 388 O LEU A 30 8.373 -0.187 0.590 1.00 0.00 O ATOM 389 CB LEU A 30 5.816 0.460 1.272 1.00 0.00 C ATOM 390 CG LEU A 30 4.327 0.511 1.617 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.131 0.663 3.118 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.645 1.649 0.871 1.00 0.00 C ATOM 0 H LEU A 30 5.457 -1.694 -0.203 1.00 0.00 H new ATOM 0 HA LEU A 30 5.863 1.182 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.270 -0.360 1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.282 1.380 1.624 1.00 0.00 H new ATOM 0 HG LEU A 30 3.870 -0.428 1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.065 0.697 3.344 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.584 -0.185 3.632 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.603 1.586 3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.586 1.670 1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.106 2.596 1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.754 1.497 -0.203 1.00 0.00 H new ATOM 404 N LEU A 31 8.135 0.229 -1.608 1.00 0.00 N ATOM 405 CA LEU A 31 9.555 0.068 -1.903 1.00 0.00 C ATOM 406 C LEU A 31 10.391 1.079 -1.125 1.00 0.00 C ATOM 407 O LEU A 31 9.907 2.132 -0.708 1.00 0.00 O ATOM 408 CB LEU A 31 9.806 0.230 -3.403 1.00 0.00 C ATOM 409 CG LEU A 31 9.434 -0.968 -4.279 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.080 -0.511 -5.685 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.573 -1.976 -4.315 1.00 0.00 C ATOM 0 H LEU A 31 7.559 0.456 -2.418 1.00 0.00 H new ATOM 0 HA LEU A 31 9.853 -0.935 -1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.247 1.098 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.863 0.450 -3.553 1.00 0.00 H new ATOM 0 HG LEU A 31 8.559 -1.453 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.818 -1.376 -6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.232 0.173 -5.643 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.936 -0.001 -6.128 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.291 -2.821 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.465 -1.502 -4.724 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.780 -2.328 -3.304 1.00 0.00 H new ATOM 423 N PRO A 32 11.676 0.756 -0.925 1.00 0.00 N ATOM 424 CA PRO A 32 12.264 -0.494 -1.416 1.00 0.00 C ATOM 425 C PRO A 32 11.738 -1.715 -0.667 1.00 0.00 C ATOM 426 O PRO A 32 11.389 -2.727 -1.276 1.00 0.00 O ATOM 427 CB PRO A 32 13.760 -0.310 -1.155 1.00 0.00 C ATOM 428 CG PRO A 32 13.832 0.662 -0.029 1.00 0.00 C ATOM 429 CD PRO A 32 12.657 1.585 -0.203 1.00 0.00 C ATOM 0 HA PRO A 32 12.020 -0.675 -2.463 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.235 -1.255 -0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.272 0.070 -2.039 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.787 0.150 0.932 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.770 1.216 -0.051 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.267 1.925 0.757 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.926 2.476 -0.771 1.00 0.00 H new ATOM 437 N CYS A 33 11.685 -1.614 0.656 1.00 0.00 N ATOM 438 CA CYS A 33 11.203 -2.709 1.489 1.00 0.00 C ATOM 439 C CYS A 33 10.172 -3.548 0.739 1.00 0.00 C ATOM 440 O CYS A 33 10.172 -4.776 0.829 1.00 0.00 O ATOM 441 CB CYS A 33 10.591 -2.164 2.780 1.00 0.00 C ATOM 442 SG CYS A 33 8.787 -1.922 2.706 1.00 0.00 S ATOM 0 H CYS A 33 11.970 -0.784 1.175 1.00 0.00 H new ATOM 0 HA CYS A 33 12.052 -3.345 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.821 -2.849 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.065 -1.212 3.020 1.00 0.00 H new ATOM 0 HG CYS A 33 8.511 -0.972 1.863 1.00 0.00 H new ATOM 447 N ARG A 34 9.294 -2.877 0.001 1.00 0.00 N ATOM 448 CA ARG A 34 8.257 -3.560 -0.763 1.00 0.00 C ATOM 449 C ARG A 34 7.316 -4.326 0.161 1.00 0.00 C ATOM 450 O ARG A 34 7.115 -5.530 0.001 1.00 0.00 O ATOM 451 CB ARG A 34 8.888 -4.518 -1.775 1.00 0.00 C ATOM 452 CG ARG A 34 7.883 -5.143 -2.729 1.00 0.00 C ATOM 453 CD ARG A 34 8.576 -5.935 -3.828 1.00 0.00 C ATOM 454 NE ARG A 34 8.789 -7.328 -3.447 1.00 0.00 N ATOM 455 CZ ARG A 34 9.430 -8.207 -4.209 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.917 -7.840 -5.386 1.00 0.00 N ATOM 457 NH2 ARG A 34 9.585 -9.458 -3.793 1.00 0.00 N ATOM 0 H ARG A 34 9.280 -1.861 -0.084 1.00 0.00 H new ATOM 0 HA ARG A 34 7.679 -2.807 -1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.639 -3.980 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.408 -5.311 -1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.212 -5.799 -2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.268 -4.361 -3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.976 -5.895 -4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.535 -5.472 -4.059 1.00 0.00 H new ATOM 0 HE ARG A 34 8.426 -7.643 -2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.800 -6.880 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.409 -8.518 -5.968 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.212 -9.744 -2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.077 -10.133 -4.378 1.00 0.00 H new ATOM 471 N HIS A 35 6.742 -3.620 1.131 1.00 0.00 N ATOM 472 CA HIS A 35 5.823 -4.233 2.082 1.00 0.00 C ATOM 473 C HIS A 35 4.379 -3.856 1.763 1.00 0.00 C ATOM 474 O HIS A 35 3.964 -2.714 1.964 1.00 0.00 O ATOM 475 CB HIS A 35 6.169 -3.807 3.508 1.00 0.00 C ATOM 476 CG HIS A 35 7.465 -4.372 4.004 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.046 -3.990 5.195 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.290 -5.298 3.465 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.174 -4.655 5.364 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.346 -5.456 4.329 1.00 0.00 N ATOM 0 H HIS A 35 6.898 -2.623 1.278 1.00 0.00 H new ATOM 0 HA HIS A 35 5.925 -5.315 2.000 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.216 -2.719 3.552 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.367 -4.119 4.176 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.145 -5.817 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.843 -4.560 6.207 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.134 -6.089 4.193 1.00 0.00 H new ATOM 488 N THR A 36 3.616 -4.823 1.262 1.00 0.00 N ATOM 489 CA THR A 36 2.221 -4.592 0.913 1.00 0.00 C ATOM 490 C THR A 36 1.329 -4.641 2.148 1.00 0.00 C ATOM 491 O THR A 36 0.705 -5.662 2.435 1.00 0.00 O ATOM 492 CB THR A 36 1.717 -5.630 -0.110 1.00 0.00 C ATOM 493 OG1 THR A 36 2.018 -6.953 0.347 1.00 0.00 O ATOM 494 CG2 THR A 36 2.356 -5.402 -1.471 1.00 0.00 C ATOM 0 H THR A 36 3.942 -5.774 1.089 1.00 0.00 H new ATOM 0 HA THR A 36 2.168 -3.598 0.468 1.00 0.00 H new ATOM 0 HB THR A 36 0.637 -5.516 -0.209 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.650 -7.080 1.246 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.985 -6.146 -2.176 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.102 -4.404 -1.829 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.439 -5.492 -1.384 1.00 0.00 H new ATOM 502 N CYS A 37 1.273 -3.531 2.875 1.00 0.00 N ATOM 503 CA CYS A 37 0.458 -3.446 4.081 1.00 0.00 C ATOM 504 C CYS A 37 -0.370 -2.164 4.089 1.00 0.00 C ATOM 505 O CYS A 37 -0.610 -1.575 5.143 1.00 0.00 O ATOM 506 CB CYS A 37 1.343 -3.504 5.326 1.00 0.00 C ATOM 507 SG CYS A 37 2.771 -2.396 5.268 1.00 0.00 S ATOM 0 H CYS A 37 1.783 -2.677 2.650 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.223 -4.297 4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.740 -3.257 6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.695 -4.527 5.461 1.00 0.00 H new ATOM 0 HG CYS A 37 3.326 -2.464 4.094 1.00 0.00 H new ATOM 513 N LEU A 38 -0.802 -1.738 2.908 1.00 0.00 N ATOM 514 CA LEU A 38 -1.601 -0.525 2.778 1.00 0.00 C ATOM 515 C LEU A 38 -2.523 -0.607 1.566 1.00 0.00 C ATOM 516 O LEU A 38 -2.062 -0.712 0.428 1.00 0.00 O ATOM 517 CB LEU A 38 -0.691 0.700 2.659 1.00 0.00 C ATOM 518 CG LEU A 38 0.014 1.140 3.943 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.948 2.307 3.665 1.00 0.00 C ATOM 520 CD2 LEU A 38 -1.006 1.512 5.010 1.00 0.00 C ATOM 0 H LEU A 38 -0.612 -2.215 2.026 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.216 -0.428 3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.068 0.492 1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.286 1.535 2.291 1.00 0.00 H new ATOM 0 HG LEU A 38 0.609 0.305 4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.441 2.607 4.590 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.699 2.006 2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.375 3.146 3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.487 1.823 5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.628 2.331 4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.634 0.649 5.229 1.00 0.00 H new ATOM 532 N CYS A 39 -3.827 -0.556 1.815 1.00 0.00 N ATOM 533 CA CYS A 39 -4.814 -0.624 0.745 1.00 0.00 C ATOM 534 C CYS A 39 -4.625 0.524 -0.242 1.00 0.00 C ATOM 535 O CYS A 39 -3.798 1.411 -0.029 1.00 0.00 O ATOM 536 CB CYS A 39 -6.230 -0.583 1.325 1.00 0.00 C ATOM 537 SG CYS A 39 -6.540 -1.831 2.616 1.00 0.00 S ATOM 0 H CYS A 39 -4.225 -0.468 2.750 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.673 -1.565 0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.412 0.408 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.947 -0.726 0.516 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.942 -1.241 3.702 1.00 0.00 H new ATOM 542 N ASP A 40 -5.397 0.500 -1.324 1.00 0.00 N ATOM 543 CA ASP A 40 -5.315 1.539 -2.344 1.00 0.00 C ATOM 544 C ASP A 40 -5.624 2.910 -1.749 1.00 0.00 C ATOM 545 O ASP A 40 -5.402 3.938 -2.388 1.00 0.00 O ATOM 546 CB ASP A 40 -6.284 1.236 -3.488 1.00 0.00 C ATOM 547 CG ASP A 40 -7.633 0.753 -2.993 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.961 1.016 -1.818 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.360 0.111 -3.780 1.00 0.00 O ATOM 0 H ASP A 40 -6.086 -0.227 -1.517 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.297 1.553 -2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.422 2.134 -4.091 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.847 0.479 -4.139 1.00 0.00 H new ATOM 554 N GLY A 41 -6.138 2.916 -0.523 1.00 0.00 N ATOM 555 CA GLY A 41 -6.469 4.166 0.135 1.00 0.00 C ATOM 556 C GLY A 41 -5.580 4.444 1.332 1.00 0.00 C ATOM 557 O GLY A 41 -5.421 5.594 1.742 1.00 0.00 O ATOM 0 H GLY A 41 -6.331 2.078 0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.378 4.984 -0.579 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.510 4.139 0.458 1.00 0.00 H new ATOM 561 N CYS A 42 -5.000 3.389 1.893 1.00 0.00 N ATOM 562 CA CYS A 42 -4.123 3.524 3.051 1.00 0.00 C ATOM 563 C CYS A 42 -2.689 3.809 2.617 1.00 0.00 C ATOM 564 O CYS A 42 -1.860 4.242 3.418 1.00 0.00 O ATOM 565 CB CYS A 42 -4.167 2.253 3.901 1.00 0.00 C ATOM 566 SG CYS A 42 -5.849 1.628 4.219 1.00 0.00 S ATOM 0 H CYS A 42 -5.121 2.431 1.565 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.477 4.365 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.590 1.475 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.678 2.450 4.855 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.779 0.519 4.893 1.00 0.00 H new ATOM 571 N VAL A 43 -2.402 3.563 1.342 1.00 0.00 N ATOM 572 CA VAL A 43 -1.068 3.795 0.800 1.00 0.00 C ATOM 573 C VAL A 43 -0.722 5.279 0.810 1.00 0.00 C ATOM 574 O VAL A 43 0.442 5.656 0.956 1.00 0.00 O ATOM 575 CB VAL A 43 -0.947 3.260 -0.639 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.956 3.942 -1.550 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.470 3.452 -1.160 1.00 0.00 C ATOM 0 H VAL A 43 -3.075 3.203 0.666 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.368 3.258 1.440 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.166 2.192 -0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.855 3.551 -2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.965 3.748 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.772 5.016 -1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.538 3.069 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.719 4.513 -1.154 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.169 2.912 -0.521 1.00 0.00 H new ATOM 587 N LYS A 44 -1.739 6.120 0.652 1.00 0.00 N ATOM 588 CA LYS A 44 -1.543 7.565 0.645 1.00 0.00 C ATOM 589 C LYS A 44 -1.760 8.151 2.036 1.00 0.00 C ATOM 590 O LYS A 44 -1.571 9.349 2.252 1.00 0.00 O ATOM 591 CB LYS A 44 -2.499 8.224 -0.353 1.00 0.00 C ATOM 592 CG LYS A 44 -3.964 7.945 -0.066 1.00 0.00 C ATOM 593 CD LYS A 44 -4.565 8.999 0.849 1.00 0.00 C ATOM 594 CE LYS A 44 -5.008 10.226 0.068 1.00 0.00 C ATOM 595 NZ LYS A 44 -4.992 11.455 0.911 1.00 0.00 N ATOM 0 H LYS A 44 -2.708 5.825 0.527 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.515 7.766 0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.334 9.301 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.261 7.874 -1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.520 7.916 -1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.064 6.962 0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.418 8.577 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.832 9.290 1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.352 10.366 -0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.013 10.065 -0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.300 12.270 0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.637 11.331 1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.027 11.623 1.262 1.00 0.00 H new ATOM 609 N TYR A 45 -2.157 7.300 2.976 1.00 0.00 N ATOM 610 CA TYR A 45 -2.400 7.735 4.346 1.00 0.00 C ATOM 611 C TYR A 45 -1.087 7.927 5.098 1.00 0.00 C ATOM 612 O TYR A 45 -0.982 8.780 5.979 1.00 0.00 O ATOM 613 CB TYR A 45 -3.276 6.716 5.079 1.00 0.00 C ATOM 614 CG TYR A 45 -4.757 6.921 4.858 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.229 7.556 3.716 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.687 6.481 5.793 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.581 7.747 3.510 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.042 6.666 5.595 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.484 7.300 4.452 1.00 0.00 C ATOM 620 OH TYR A 45 -8.832 7.487 4.252 1.00 0.00 O ATOM 0 H TYR A 45 -2.317 6.306 2.814 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.920 8.692 4.309 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.004 5.713 4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.066 6.770 6.147 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.525 7.907 2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.344 5.986 6.690 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.929 8.244 2.616 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.751 6.316 6.331 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.330 7.113 5.009 1.00 0.00 H new ATOM 630 N PHE A 46 -0.088 7.128 4.743 1.00 0.00 N ATOM 631 CA PHE A 46 1.221 7.208 5.383 1.00 0.00 C ATOM 632 C PHE A 46 2.334 7.254 4.341 1.00 0.00 C ATOM 633 O PHE A 46 2.413 6.393 3.465 1.00 0.00 O ATOM 634 CB PHE A 46 1.429 6.015 6.317 1.00 0.00 C ATOM 635 CG PHE A 46 0.180 5.590 7.036 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.165 6.164 8.249 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.648 4.618 6.499 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.314 5.776 8.913 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.797 4.227 7.158 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.131 4.806 8.367 1.00 0.00 C ATOM 0 H PHE A 46 -0.159 6.417 4.015 1.00 0.00 H new ATOM 0 HA PHE A 46 1.257 8.128 5.967 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.810 5.173 5.739 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.193 6.268 7.052 1.00 0.00 H new ATOM 0 HD1 PHE A 46 0.471 6.923 8.681 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.392 4.161 5.555 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.572 6.231 9.858 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.434 3.469 6.728 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.029 4.501 8.884 1.00 0.00 H new ATOM 650 N GLN A 47 3.192 8.264 4.444 1.00 0.00 N ATOM 651 CA GLN A 47 4.300 8.422 3.510 1.00 0.00 C ATOM 652 C GLN A 47 5.420 7.435 3.822 1.00 0.00 C ATOM 653 O GLN A 47 6.453 7.423 3.152 1.00 0.00 O ATOM 654 CB GLN A 47 4.837 9.854 3.562 1.00 0.00 C ATOM 655 CG GLN A 47 4.173 10.789 2.565 1.00 0.00 C ATOM 656 CD GLN A 47 4.127 12.224 3.053 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.891 13.073 2.593 1.00 0.00 O ATOM 658 NE2 GLN A 47 3.227 12.503 3.989 1.00 0.00 N ATOM 0 H GLN A 47 3.141 8.984 5.164 1.00 0.00 H new ATOM 0 HA GLN A 47 3.929 8.216 2.506 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.696 10.250 4.568 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.910 9.838 3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 47 4.713 10.748 1.619 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.158 10.443 2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.614 11.768 4.342 1.00 0.00 H new ATOM 0 HE22 GLN A 47 3.149 13.452 4.355 1.00 0.00 H new ATOM 667 N GLN A 48 5.207 6.609 4.841 1.00 0.00 N ATOM 668 CA GLN A 48 6.201 5.618 5.241 1.00 0.00 C ATOM 669 C GLN A 48 5.545 4.267 5.502 1.00 0.00 C ATOM 670 O GLN A 48 4.322 4.134 5.441 1.00 0.00 O ATOM 671 CB GLN A 48 6.944 6.088 6.492 1.00 0.00 C ATOM 672 CG GLN A 48 8.195 6.898 6.188 1.00 0.00 C ATOM 673 CD GLN A 48 8.713 7.648 7.400 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.721 8.878 7.426 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.151 6.907 8.412 1.00 0.00 N ATOM 0 H GLN A 48 4.357 6.606 5.404 1.00 0.00 H new ATOM 0 HA GLN A 48 6.915 5.504 4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.270 6.691 7.100 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.220 5.219 7.089 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.974 6.231 5.818 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.978 7.609 5.391 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.126 5.889 8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.512 7.356 9.254 1.00 0.00 H new ATOM 684 N CYS A 49 6.367 3.263 5.793 1.00 0.00 N ATOM 685 CA CYS A 49 5.868 1.919 6.063 1.00 0.00 C ATOM 686 C CYS A 49 5.484 1.767 7.531 1.00 0.00 C ATOM 687 O CYS A 49 6.310 1.905 8.433 1.00 0.00 O ATOM 688 CB CYS A 49 6.924 0.877 5.690 1.00 0.00 C ATOM 689 SG CYS A 49 6.281 -0.823 5.570 1.00 0.00 S ATOM 0 H CYS A 49 7.381 3.355 5.848 1.00 0.00 H new ATOM 0 HA CYS A 49 4.978 1.759 5.454 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.370 1.153 4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.721 0.901 6.433 1.00 0.00 H new ATOM 0 HG CYS A 49 5.282 -0.968 6.389 1.00 0.00 H new ATOM 694 N PRO A 50 4.198 1.475 7.779 1.00 0.00 N ATOM 695 CA PRO A 50 3.674 1.296 9.135 1.00 0.00 C ATOM 696 C PRO A 50 4.192 0.023 9.794 1.00 0.00 C ATOM 697 O PRO A 50 3.714 -0.377 10.856 1.00 0.00 O ATOM 698 CB PRO A 50 2.160 1.211 8.923 1.00 0.00 C ATOM 699 CG PRO A 50 2.002 0.724 7.524 1.00 0.00 C ATOM 700 CD PRO A 50 3.157 1.296 6.752 1.00 0.00 C ATOM 0 HA PRO A 50 3.980 2.104 9.799 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.698 0.527 9.635 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.686 2.183 9.060 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.010 -0.365 7.487 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.051 1.051 7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.485 0.622 5.961 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.894 2.241 6.277 1.00 0.00 H new ATOM 708 N MET A 51 5.171 -0.611 9.158 1.00 0.00 N ATOM 709 CA MET A 51 5.755 -1.840 9.683 1.00 0.00 C ATOM 710 C MET A 51 7.246 -1.663 9.950 1.00 0.00 C ATOM 711 O MET A 51 7.723 -1.914 11.058 1.00 0.00 O ATOM 712 CB MET A 51 5.534 -2.994 8.704 1.00 0.00 C ATOM 713 CG MET A 51 4.141 -3.600 8.781 1.00 0.00 C ATOM 714 SD MET A 51 4.094 -5.309 8.212 1.00 0.00 S ATOM 715 CE MET A 51 4.764 -5.136 6.560 1.00 0.00 C ATOM 0 H MET A 51 5.577 -0.294 8.278 1.00 0.00 H new ATOM 0 HA MET A 51 5.260 -2.073 10.626 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.710 -2.637 7.689 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.271 -3.772 8.901 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.786 -3.554 9.810 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.455 -3.002 8.180 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.091 -5.606 5.843 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.869 -4.078 6.319 1.00 0.00 H new ATOM 0 HE3 MET A 51 5.740 -5.618 6.511 1.00 0.00 H new ATOM 725 N CYS A 52 7.978 -1.229 8.930 1.00 0.00 N ATOM 726 CA CYS A 52 9.415 -1.018 9.054 1.00 0.00 C ATOM 727 C CYS A 52 9.744 0.471 9.109 1.00 0.00 C ATOM 728 O CYS A 52 10.866 0.858 9.436 1.00 0.00 O ATOM 729 CB CYS A 52 10.151 -1.672 7.883 1.00 0.00 C ATOM 730 SG CYS A 52 9.787 -0.920 6.264 1.00 0.00 S ATOM 0 H CYS A 52 7.599 -1.016 8.007 1.00 0.00 H new ATOM 0 HA CYS A 52 9.745 -1.479 9.985 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.224 -1.615 8.065 1.00 0.00 H new ATOM 0 HB3 CYS A 52 9.889 -2.729 7.848 1.00 0.00 H new ATOM 0 HG CYS A 52 8.524 -1.066 5.992 1.00 0.00 H new ATOM 735 N ARG A 53 8.757 1.301 8.786 1.00 0.00 N ATOM 736 CA ARG A 53 8.942 2.747 8.796 1.00 0.00 C ATOM 737 C ARG A 53 10.056 3.160 7.839 1.00 0.00 C ATOM 738 O ARG A 53 10.941 3.937 8.200 1.00 0.00 O ATOM 739 CB ARG A 53 9.265 3.231 10.211 1.00 0.00 C ATOM 740 CG ARG A 53 8.266 2.764 11.257 1.00 0.00 C ATOM 741 CD ARG A 53 6.948 3.514 11.142 1.00 0.00 C ATOM 742 NE ARG A 53 7.006 4.827 11.779 1.00 0.00 N ATOM 743 CZ ARG A 53 5.944 5.600 11.968 1.00 0.00 C ATOM 744 NH1 ARG A 53 4.746 5.194 11.572 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.078 6.783 12.555 1.00 0.00 N ATOM 0 H ARG A 53 7.822 0.997 8.514 1.00 0.00 H new ATOM 0 HA ARG A 53 8.012 3.209 8.464 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.259 2.880 10.488 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.299 4.320 10.214 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.089 1.695 11.141 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.684 2.911 12.253 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.690 3.633 10.090 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.154 2.924 11.600 1.00 0.00 H new ATOM 0 HE ARG A 53 7.913 5.169 12.096 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.639 4.286 11.121 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.931 5.790 11.718 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.998 7.099 12.861 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.261 7.376 12.700 1.00 0.00 H new ATOM 759 N GLN A 54 10.007 2.636 6.619 1.00 0.00 N ATOM 760 CA GLN A 54 11.013 2.949 5.611 1.00 0.00 C ATOM 761 C GLN A 54 10.501 4.012 4.644 1.00 0.00 C ATOM 762 O GLN A 54 9.419 3.877 4.074 1.00 0.00 O ATOM 763 CB GLN A 54 11.403 1.688 4.841 1.00 0.00 C ATOM 764 CG GLN A 54 12.458 1.929 3.773 1.00 0.00 C ATOM 765 CD GLN A 54 13.847 2.113 4.354 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.243 3.226 4.702 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.592 1.021 4.463 1.00 0.00 N ATOM 0 H GLN A 54 9.281 1.992 6.304 1.00 0.00 H new ATOM 0 HA GLN A 54 11.893 3.341 6.121 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.774 0.943 5.545 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.513 1.269 4.372 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.467 1.087 3.080 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.190 2.814 3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.222 0.119 4.162 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.534 1.083 4.848 1.00 0.00 H new ATOM 776 N PHE A 55 11.287 5.069 4.466 1.00 0.00 N ATOM 777 CA PHE A 55 10.913 6.156 3.568 1.00 0.00 C ATOM 778 C PHE A 55 10.479 5.614 2.209 1.00 0.00 C ATOM 779 O PHE A 55 11.297 5.115 1.437 1.00 0.00 O ATOM 780 CB PHE A 55 12.083 7.127 3.393 1.00 0.00 C ATOM 781 CG PHE A 55 11.948 8.018 2.192 1.00 0.00 C ATOM 782 CD1 PHE A 55 11.067 9.088 2.203 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.701 7.787 1.052 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.940 9.910 1.099 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.579 8.606 -0.055 1.00 0.00 C ATOM 786 CZ PHE A 55 11.698 9.669 -0.031 1.00 0.00 C ATOM 0 H PHE A 55 12.186 5.196 4.931 1.00 0.00 H new ATOM 0 HA PHE A 55 10.072 6.688 4.013 1.00 0.00 H new ATOM 0 HB2 PHE A 55 12.168 7.745 4.286 1.00 0.00 H new ATOM 0 HB3 PHE A 55 13.008 6.557 3.310 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.473 9.282 3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.392 6.957 1.028 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.249 10.740 1.120 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.172 8.415 -0.937 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.602 10.311 -0.894 1.00 0.00 H new ATOM 796 N VAL A 56 9.185 5.718 1.924 1.00 0.00 N ATOM 797 CA VAL A 56 8.640 5.239 0.659 1.00 0.00 C ATOM 798 C VAL A 56 9.050 6.149 -0.495 1.00 0.00 C ATOM 799 O VAL A 56 8.499 7.235 -0.667 1.00 0.00 O ATOM 800 CB VAL A 56 7.103 5.151 0.706 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.550 4.730 -0.646 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.660 4.188 1.798 1.00 0.00 C ATOM 0 H VAL A 56 8.495 6.130 2.552 1.00 0.00 H new ATOM 0 HA VAL A 56 9.049 4.242 0.496 1.00 0.00 H new ATOM 0 HB VAL A 56 6.706 6.139 0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.463 4.673 -0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.839 5.461 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.951 3.753 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.571 4.137 1.818 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.066 3.197 1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.025 4.540 2.763 1.00 0.00 H new ATOM 812 N GLN A 57 10.020 5.695 -1.282 1.00 0.00 N ATOM 813 CA GLN A 57 10.504 6.468 -2.420 1.00 0.00 C ATOM 814 C GLN A 57 9.693 6.158 -3.674 1.00 0.00 C ATOM 815 O GLN A 57 9.502 7.020 -4.529 1.00 0.00 O ATOM 816 CB GLN A 57 11.984 6.175 -2.669 1.00 0.00 C ATOM 817 CG GLN A 57 12.229 4.880 -3.428 1.00 0.00 C ATOM 818 CD GLN A 57 13.692 4.484 -3.449 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.347 4.541 -4.491 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.213 4.079 -2.297 1.00 0.00 N ATOM 0 H GLN A 57 10.486 4.797 -1.153 1.00 0.00 H new ATOM 0 HA GLN A 57 10.385 7.526 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.420 7.002 -3.228 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.503 6.129 -1.711 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.646 4.080 -2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.872 4.990 -4.452 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.633 4.048 -1.458 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.193 3.799 -2.251 1.00 0.00 H new ATOM 829 N GLU A 58 9.219 4.920 -3.774 1.00 0.00 N ATOM 830 CA GLU A 58 8.430 4.496 -4.925 1.00 0.00 C ATOM 831 C GLU A 58 7.389 3.457 -4.518 1.00 0.00 C ATOM 832 O GLU A 58 7.650 2.597 -3.677 1.00 0.00 O ATOM 833 CB GLU A 58 9.340 3.921 -6.012 1.00 0.00 C ATOM 834 CG GLU A 58 10.380 2.946 -5.484 1.00 0.00 C ATOM 835 CD GLU A 58 11.580 2.821 -6.401 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.394 2.870 -7.635 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.708 2.672 -5.884 1.00 0.00 O ATOM 0 H GLU A 58 9.367 4.194 -3.073 1.00 0.00 H new ATOM 0 HA GLU A 58 7.912 5.370 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.726 3.416 -6.758 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.848 4.741 -6.520 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.713 3.273 -4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.921 1.965 -5.356 1.00 0.00 H new ATOM 844 N SER A 59 6.207 3.546 -5.119 1.00 0.00 N ATOM 845 CA SER A 59 5.124 2.618 -4.817 1.00 0.00 C ATOM 846 C SER A 59 4.338 2.270 -6.078 1.00 0.00 C ATOM 847 O SER A 59 3.826 3.152 -6.767 1.00 0.00 O ATOM 848 CB SER A 59 4.186 3.219 -3.768 1.00 0.00 C ATOM 849 OG SER A 59 3.357 2.224 -3.193 1.00 0.00 O ATOM 0 H SER A 59 5.975 4.252 -5.818 1.00 0.00 H new ATOM 0 HA SER A 59 5.564 1.703 -4.420 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.772 3.704 -2.987 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.568 3.990 -4.228 1.00 0.00 H new ATOM 0 HG SER A 59 3.901 1.623 -2.642 1.00 0.00 H new ATOM 855 N PHE A 60 4.247 0.977 -6.372 1.00 0.00 N ATOM 856 CA PHE A 60 3.525 0.511 -7.550 1.00 0.00 C ATOM 857 C PHE A 60 2.536 -0.591 -7.181 1.00 0.00 C ATOM 858 O PHE A 60 2.811 -1.422 -6.317 1.00 0.00 O ATOM 859 CB PHE A 60 4.506 -0.001 -8.606 1.00 0.00 C ATOM 860 CG PHE A 60 5.042 -1.374 -8.312 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.227 -2.489 -8.430 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.358 -1.549 -7.917 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.717 -3.753 -8.160 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.853 -2.811 -7.645 1.00 0.00 C ATOM 865 CZ PHE A 60 6.031 -3.914 -7.767 1.00 0.00 C ATOM 0 H PHE A 60 4.664 0.234 -5.811 1.00 0.00 H new ATOM 0 HA PHE A 60 2.967 1.353 -7.960 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.009 -0.014 -9.576 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.340 0.697 -8.684 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.198 -2.369 -8.736 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.005 -0.690 -7.820 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.073 -4.614 -8.256 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.881 -2.934 -7.338 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.415 -4.901 -7.555 1.00 0.00 H new ATOM 875 N ALA A 61 1.384 -0.591 -7.845 1.00 0.00 N ATOM 876 CA ALA A 61 0.356 -1.590 -7.588 1.00 0.00 C ATOM 877 C ALA A 61 0.709 -2.922 -8.241 1.00 0.00 C ATOM 878 O ALA A 61 1.003 -2.982 -9.436 1.00 0.00 O ATOM 879 CB ALA A 61 -0.995 -1.097 -8.088 1.00 0.00 C ATOM 0 H ALA A 61 1.140 0.090 -8.564 1.00 0.00 H new ATOM 0 HA ALA A 61 0.298 -1.747 -6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.754 -1.853 -7.890 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.259 -0.174 -7.572 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.940 -0.911 -9.161 1.00 0.00 H new ATOM 885 N LEU A 62 0.679 -3.990 -7.451 1.00 0.00 N ATOM 886 CA LEU A 62 0.997 -5.322 -7.951 1.00 0.00 C ATOM 887 C LEU A 62 0.254 -5.607 -9.252 1.00 0.00 C ATOM 888 O LEU A 62 0.833 -6.116 -10.212 1.00 0.00 O ATOM 889 CB LEU A 62 0.643 -6.380 -6.905 1.00 0.00 C ATOM 890 CG LEU A 62 1.225 -6.164 -5.508 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.465 -6.988 -4.480 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.705 -6.515 -5.487 1.00 0.00 C ATOM 0 H LEU A 62 0.437 -3.959 -6.461 1.00 0.00 H new ATOM 0 HA LEU A 62 2.068 -5.362 -8.150 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.443 -6.430 -6.821 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.979 -7.350 -7.271 1.00 0.00 H new ATOM 0 HG LEU A 62 1.118 -5.110 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.893 -6.822 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.583 -6.689 -4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.539 -8.045 -4.734 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.103 -6.355 -4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.835 -7.560 -5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.239 -5.881 -6.195 1.00 0.00 H new