USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=14 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 33 CYS SG : rot -60:sc= -2.69 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -1.35 K(o=-7.7,f=-11) USER MOD Set 1.3: A 37 CYS SG : rot 20:sc= -1.64 USER MOD Set 1.4: A 49 CYS SG : rot 11:sc= -0.332 USER MOD Set 1.5: A 51 MET CE :methyl -133:sc= -1.23 (180deg=-1.5) USER MOD Set 1.6: A 52 CYS SG : rot -66:sc= -0.503 USER MOD Set 2.1: A 18 CYS SG : rot 154:sc= -4.75! USER MOD Set 2.2: A 21 CYS SG : rot -56:sc= 1.81 USER MOD Set 2.3: A 39 CYS SG : rot 125:sc= -0.818 USER MOD Set 2.4: A 42 CYS SG : rot -160:sc= -1.18 USER MOD Single : A 22 GLN : amide:sc= -0.0322 K(o=-0.032,f=-1.1) USER MOD Single : A 23 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.7!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.36) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.52! 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= -0.987 K(o=-0.99,f=-4.9!) USER MOD Single : A 48 GLN : amide:sc= -0.82 K(o=-0.82,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.0775 X(o=-0.077,f=0) USER MOD Single : A 57 GLN : amide:sc= 1.08 K(o=1.1,f=-1.1) USER MOD Single : A 59 SER OG : rot 58:sc= 0.957 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -3.893 -5.828 4.490 1.00 0.00 N ATOM 212 CA CYS A 18 -3.524 -4.588 5.163 1.00 0.00 C ATOM 213 C CYS A 18 -3.400 -4.801 6.669 1.00 0.00 C ATOM 214 O CYS A 18 -3.902 -5.786 7.210 1.00 0.00 O ATOM 215 CB CYS A 18 -4.560 -3.500 4.874 1.00 0.00 C ATOM 216 SG CYS A 18 -4.048 -1.830 5.393 1.00 0.00 S ATOM 0 HA CYS A 18 -2.555 -4.270 4.779 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.770 -3.488 3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.491 -3.756 5.379 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.666 -0.943 4.672 1.00 0.00 H new ATOM 221 N VAL A 19 -2.728 -3.872 7.340 1.00 0.00 N ATOM 222 CA VAL A 19 -2.539 -3.957 8.783 1.00 0.00 C ATOM 223 C VAL A 19 -3.131 -2.741 9.486 1.00 0.00 C ATOM 224 O VAL A 19 -3.717 -2.858 10.563 1.00 0.00 O ATOM 225 CB VAL A 19 -1.046 -4.070 9.146 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.451 -5.346 8.568 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.284 -2.848 8.659 1.00 0.00 C ATOM 0 H VAL A 19 -2.305 -3.051 6.907 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.057 -4.855 9.119 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.957 -4.115 10.231 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.604 -5.409 8.835 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.979 -6.209 8.972 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.551 -5.335 7.483 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.769 -2.946 8.925 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.379 -2.768 7.576 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.694 -1.953 9.127 1.00 0.00 H new ATOM 237 N VAL A 20 -2.975 -1.573 8.872 1.00 0.00 N ATOM 238 CA VAL A 20 -3.496 -0.335 9.438 1.00 0.00 C ATOM 239 C VAL A 20 -5.008 -0.408 9.620 1.00 0.00 C ATOM 240 O VAL A 20 -5.560 0.171 10.557 1.00 0.00 O ATOM 241 CB VAL A 20 -3.154 0.876 8.551 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.660 1.158 8.584 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.629 0.643 7.125 1.00 0.00 C ATOM 0 H VAL A 20 -2.491 -1.458 7.981 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.022 -0.208 10.411 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.673 1.750 8.945 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.438 2.017 7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.353 1.372 9.608 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.117 0.287 8.217 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.379 1.509 6.512 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.140 -0.242 6.719 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.709 0.495 7.121 1.00 0.00 H new ATOM 253 N CYS A 21 -5.673 -1.122 8.719 1.00 0.00 N ATOM 254 CA CYS A 21 -7.122 -1.272 8.779 1.00 0.00 C ATOM 255 C CYS A 21 -7.520 -2.743 8.729 1.00 0.00 C ATOM 256 O CYS A 21 -8.576 -3.129 9.231 1.00 0.00 O ATOM 257 CB CYS A 21 -7.781 -0.514 7.625 1.00 0.00 C ATOM 258 SG CYS A 21 -7.599 -1.324 6.003 1.00 0.00 S ATOM 0 H CYS A 21 -5.231 -1.606 7.938 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.467 -0.854 9.725 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.842 -0.394 7.842 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.352 0.487 7.570 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.338 -1.518 5.754 1.00 0.00 H new ATOM 263 N GLN A 22 -6.666 -3.561 8.120 1.00 0.00 N ATOM 264 CA GLN A 22 -6.929 -4.991 8.005 1.00 0.00 C ATOM 265 C GLN A 22 -8.375 -5.247 7.591 1.00 0.00 C ATOM 266 O GLN A 22 -9.013 -6.180 8.077 1.00 0.00 O ATOM 267 CB GLN A 22 -6.633 -5.694 9.331 1.00 0.00 C ATOM 268 CG GLN A 22 -7.625 -5.358 10.433 1.00 0.00 C ATOM 269 CD GLN A 22 -7.754 -6.465 11.460 1.00 0.00 C ATOM 270 OE1 GLN A 22 -6.928 -7.376 11.513 1.00 0.00 O ATOM 271 NE2 GLN A 22 -8.793 -6.391 12.283 1.00 0.00 N ATOM 0 H GLN A 22 -5.788 -3.258 7.699 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.273 -5.395 7.234 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.634 -6.772 9.169 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.630 -5.422 9.661 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.312 -4.440 10.931 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.602 -5.163 9.990 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.453 -5.617 12.203 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.931 -7.108 12.996 1.00 0.00 H new ATOM 280 N ASN A 23 -8.885 -4.412 6.691 1.00 0.00 N ATOM 281 CA ASN A 23 -10.256 -4.547 6.214 1.00 0.00 C ATOM 282 C ASN A 23 -10.290 -4.702 4.696 1.00 0.00 C ATOM 283 O ASN A 23 -11.068 -5.490 4.160 1.00 0.00 O ATOM 284 CB ASN A 23 -11.086 -3.332 6.632 1.00 0.00 C ATOM 285 CG ASN A 23 -11.707 -3.501 8.005 1.00 0.00 C ATOM 286 OD1 ASN A 23 -11.994 -4.618 8.436 1.00 0.00 O ATOM 287 ND2 ASN A 23 -11.917 -2.389 8.700 1.00 0.00 N ATOM 0 H ASN A 23 -8.369 -3.635 6.278 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.684 -5.443 6.664 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.453 -2.445 6.629 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.874 -3.164 5.898 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.332 -2.440 9.630 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.664 -1.484 8.303 1.00 0.00 H new ATOM 294 N GLY A 24 -9.440 -3.944 4.009 1.00 0.00 N ATOM 295 CA GLY A 24 -9.389 -4.012 2.562 1.00 0.00 C ATOM 296 C GLY A 24 -8.154 -4.734 2.058 1.00 0.00 C ATOM 297 O GLY A 24 -7.195 -4.933 2.804 1.00 0.00 O ATOM 0 H GLY A 24 -8.786 -3.284 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.279 -4.521 2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.408 -3.002 2.153 1.00 0.00 H new ATOM 301 N THR A 25 -8.177 -5.129 0.789 1.00 0.00 N ATOM 302 CA THR A 25 -7.052 -5.834 0.189 1.00 0.00 C ATOM 303 C THR A 25 -5.960 -4.863 -0.244 1.00 0.00 C ATOM 304 O THR A 25 -6.233 -3.863 -0.908 1.00 0.00 O ATOM 305 CB THR A 25 -7.497 -6.664 -1.031 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.378 -7.371 -1.576 1.00 0.00 O ATOM 307 CG2 THR A 25 -8.109 -5.771 -2.100 1.00 0.00 C ATOM 0 H THR A 25 -8.962 -4.973 0.157 1.00 0.00 H new ATOM 0 HA THR A 25 -6.656 -6.504 0.952 1.00 0.00 H new ATOM 0 HB THR A 25 -8.252 -7.378 -0.701 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.669 -7.897 -2.350 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.415 -6.380 -2.951 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.978 -5.256 -1.690 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.373 -5.036 -2.426 1.00 0.00 H new ATOM 315 N VAL A 26 -4.723 -5.162 0.137 1.00 0.00 N ATOM 316 CA VAL A 26 -3.589 -4.315 -0.212 1.00 0.00 C ATOM 317 C VAL A 26 -3.087 -4.622 -1.620 1.00 0.00 C ATOM 318 O VAL A 26 -2.789 -5.770 -1.947 1.00 0.00 O ATOM 319 CB VAL A 26 -2.428 -4.492 0.784 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.833 -4.006 2.167 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.982 -5.945 0.830 1.00 0.00 C ATOM 0 H VAL A 26 -4.480 -5.985 0.688 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.940 -3.284 -0.170 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.586 -3.889 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.000 -4.139 2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.099 -2.950 2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.690 -4.580 2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.161 -6.051 1.539 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.816 -6.572 1.144 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.649 -6.255 -0.160 1.00 0.00 H new ATOM 331 N ASN A 27 -2.997 -3.587 -2.448 1.00 0.00 N ATOM 332 CA ASN A 27 -2.531 -3.745 -3.821 1.00 0.00 C ATOM 333 C ASN A 27 -1.464 -2.708 -4.156 1.00 0.00 C ATOM 334 O ASN A 27 -1.358 -2.258 -5.298 1.00 0.00 O ATOM 335 CB ASN A 27 -3.703 -3.620 -4.797 1.00 0.00 C ATOM 336 CG ASN A 27 -3.389 -4.213 -6.157 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.369 -5.432 -6.326 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.141 -3.349 -7.135 1.00 0.00 N ATOM 0 H ASN A 27 -3.240 -2.630 -2.193 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.091 -4.738 -3.917 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.576 -4.121 -4.378 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.964 -2.568 -4.914 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.923 -3.688 -8.072 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.169 -2.346 -6.949 1.00 0.00 H new ATOM 345 N TRP A 28 -0.675 -2.335 -3.156 1.00 0.00 N ATOM 346 CA TRP A 28 0.386 -1.351 -3.344 1.00 0.00 C ATOM 347 C TRP A 28 1.574 -1.651 -2.438 1.00 0.00 C ATOM 348 O TRP A 28 1.453 -1.636 -1.213 1.00 0.00 O ATOM 349 CB TRP A 28 -0.141 0.057 -3.065 1.00 0.00 C ATOM 350 CG TRP A 28 -1.171 0.513 -4.055 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.495 0.179 -4.072 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.960 1.385 -5.170 1.00 0.00 C ATOM 353 NE1 TRP A 28 -3.120 0.790 -5.132 1.00 0.00 N ATOM 354 CE2 TRP A 28 -2.201 1.536 -5.821 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.155 2.054 -5.683 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.354 2.327 -6.956 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.001 2.839 -6.810 1.00 0.00 C ATOM 358 CH2 TRP A 28 -1.245 2.971 -7.435 1.00 0.00 C ATOM 0 H TRP A 28 -0.749 -2.699 -2.206 1.00 0.00 H new ATOM 0 HA TRP A 28 0.720 -1.408 -4.380 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.572 0.084 -2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.694 0.758 -3.071 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.979 -0.470 -3.357 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.109 0.702 -5.368 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.120 1.959 -5.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.313 2.429 -7.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.856 3.359 -7.215 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.333 3.594 -8.313 1.00 0.00 H new ATOM 369 N VAL A 29 2.724 -1.926 -3.047 1.00 0.00 N ATOM 370 CA VAL A 29 3.934 -2.228 -2.295 1.00 0.00 C ATOM 371 C VAL A 29 4.700 -0.955 -1.949 1.00 0.00 C ATOM 372 O VAL A 29 4.749 -0.013 -2.741 1.00 0.00 O ATOM 373 CB VAL A 29 4.863 -3.175 -3.080 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.136 -4.463 -3.434 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.386 -2.487 -4.333 1.00 0.00 C ATOM 0 H VAL A 29 2.842 -1.945 -4.060 1.00 0.00 H new ATOM 0 HA VAL A 29 3.619 -2.720 -1.375 1.00 0.00 H new ATOM 0 HB VAL A 29 5.714 -3.428 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.807 -5.119 -3.988 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.813 -4.962 -2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.266 -4.232 -4.048 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.040 -3.169 -4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.548 -2.204 -4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.945 -1.595 -4.052 1.00 0.00 H new ATOM 385 N LEU A 30 5.295 -0.934 -0.762 1.00 0.00 N ATOM 386 CA LEU A 30 6.059 0.223 -0.309 1.00 0.00 C ATOM 387 C LEU A 30 7.558 -0.027 -0.441 1.00 0.00 C ATOM 388 O LEU A 30 8.232 -0.354 0.537 1.00 0.00 O ATOM 389 CB LEU A 30 5.712 0.553 1.143 1.00 0.00 C ATOM 390 CG LEU A 30 4.222 0.676 1.465 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.014 0.864 2.960 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.602 1.829 0.690 1.00 0.00 C ATOM 0 H LEU A 30 5.263 -1.705 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 30 5.794 1.071 -0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.139 -0.220 1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.199 1.491 1.408 1.00 0.00 H new ATOM 0 HG LEU A 30 3.727 -0.247 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.948 0.950 3.171 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.422 0.006 3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.523 1.771 3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.542 1.901 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.100 2.760 0.962 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.719 1.653 -0.379 1.00 0.00 H new ATOM 404 N LEU A 31 8.074 0.128 -1.656 1.00 0.00 N ATOM 405 CA LEU A 31 9.494 -0.081 -1.915 1.00 0.00 C ATOM 406 C LEU A 31 10.342 0.922 -1.140 1.00 0.00 C ATOM 407 O LEU A 31 9.874 1.987 -0.736 1.00 0.00 O ATOM 408 CB LEU A 31 9.782 0.041 -3.413 1.00 0.00 C ATOM 409 CG LEU A 31 9.422 -1.175 -4.267 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.251 -0.773 -5.724 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.485 -2.256 -4.131 1.00 0.00 C ATOM 0 H LEU A 31 7.531 0.397 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 31 9.755 -1.085 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.239 0.904 -3.798 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.844 0.249 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 31 8.474 -1.578 -3.909 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.995 -1.652 -6.316 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.453 -0.035 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.182 -0.344 -6.095 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.212 -3.114 -4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.447 -1.864 -4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.558 -2.565 -3.088 1.00 0.00 H new ATOM 423 N PRO A 32 11.621 0.577 -0.929 1.00 0.00 N ATOM 424 CA PRO A 32 12.189 -0.687 -1.404 1.00 0.00 C ATOM 425 C PRO A 32 11.637 -1.891 -0.650 1.00 0.00 C ATOM 426 O PRO A 32 11.227 -2.882 -1.254 1.00 0.00 O ATOM 427 CB PRO A 32 13.687 -0.527 -1.134 1.00 0.00 C ATOM 428 CG PRO A 32 13.768 0.455 -0.016 1.00 0.00 C ATOM 429 CD PRO A 32 12.611 1.396 -0.208 1.00 0.00 C ATOM 0 HA PRO A 32 11.948 -0.874 -2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.144 -1.478 -0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.212 -0.165 -2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.707 -0.047 0.950 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.716 0.993 -0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.220 1.752 0.745 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.900 2.276 -0.783 1.00 0.00 H new ATOM 437 N CYS A 33 11.629 -1.799 0.676 1.00 0.00 N ATOM 438 CA CYS A 33 11.128 -2.881 1.516 1.00 0.00 C ATOM 439 C CYS A 33 10.066 -3.693 0.779 1.00 0.00 C ATOM 440 O CYS A 33 10.043 -4.921 0.859 1.00 0.00 O ATOM 441 CB CYS A 33 10.546 -2.320 2.815 1.00 0.00 C ATOM 442 SG CYS A 33 8.772 -1.916 2.722 1.00 0.00 S ATOM 0 H CYS A 33 11.964 -0.986 1.192 1.00 0.00 H new ATOM 0 HA CYS A 33 11.964 -3.539 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.701 -3.046 3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.098 -1.421 3.090 1.00 0.00 H new ATOM 0 HG CYS A 33 8.578 -1.025 1.795 1.00 0.00 H new ATOM 447 N ARG A 34 9.189 -2.997 0.063 1.00 0.00 N ATOM 448 CA ARG A 34 8.125 -3.653 -0.688 1.00 0.00 C ATOM 449 C ARG A 34 7.094 -4.267 0.256 1.00 0.00 C ATOM 450 O ARG A 34 6.762 -5.448 0.146 1.00 0.00 O ATOM 451 CB ARG A 34 8.706 -4.735 -1.600 1.00 0.00 C ATOM 452 CG ARG A 34 7.815 -5.079 -2.782 1.00 0.00 C ATOM 453 CD ARG A 34 8.596 -5.777 -3.884 1.00 0.00 C ATOM 454 NE ARG A 34 7.715 -6.396 -4.871 1.00 0.00 N ATOM 455 CZ ARG A 34 8.139 -6.879 -6.033 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.423 -6.815 -6.353 1.00 0.00 N ATOM 457 NH2 ARG A 34 7.276 -7.428 -6.879 1.00 0.00 N ATOM 0 H ARG A 34 9.194 -1.980 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 34 7.629 -2.900 -1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.675 -4.403 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.881 -5.637 -1.013 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.000 -5.721 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.363 -4.168 -3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.246 -5.056 -4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.241 -6.539 -3.445 1.00 0.00 H new ATOM 0 HE ARG A 34 6.720 -6.461 -4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.089 -6.394 -5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.745 -7.187 -7.246 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.287 -7.479 -6.637 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.602 -7.799 -7.771 1.00 0.00 H new ATOM 471 N HIS A 35 6.592 -3.459 1.182 1.00 0.00 N ATOM 472 CA HIS A 35 5.599 -3.922 2.146 1.00 0.00 C ATOM 473 C HIS A 35 4.202 -3.443 1.759 1.00 0.00 C ATOM 474 O HIS A 35 3.859 -2.277 1.952 1.00 0.00 O ATOM 475 CB HIS A 35 5.949 -3.428 3.549 1.00 0.00 C ATOM 476 CG HIS A 35 7.087 -4.172 4.179 1.00 0.00 C ATOM 477 ND1 HIS A 35 7.751 -3.722 5.301 1.00 0.00 N ATOM 478 CD2 HIS A 35 7.677 -5.342 3.838 1.00 0.00 C ATOM 479 CE1 HIS A 35 8.701 -4.582 5.621 1.00 0.00 C ATOM 480 NE2 HIS A 35 8.677 -5.574 4.750 1.00 0.00 N ATOM 0 H HIS A 35 6.856 -2.479 1.286 1.00 0.00 H new ATOM 0 HA HIS A 35 5.605 -5.012 2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.201 -2.369 3.500 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.070 -3.517 4.187 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.541 -2.860 5.805 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.411 -5.975 3.004 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.382 -4.489 6.454 1.00 0.00 H new ATOM 488 N THR A 36 3.401 -4.352 1.211 1.00 0.00 N ATOM 489 CA THR A 36 2.044 -4.022 0.796 1.00 0.00 C ATOM 490 C THR A 36 1.102 -3.961 1.992 1.00 0.00 C ATOM 491 O THR A 36 0.003 -4.515 1.958 1.00 0.00 O ATOM 492 CB THR A 36 1.502 -5.047 -0.218 1.00 0.00 C ATOM 493 OG1 THR A 36 2.587 -5.674 -0.911 1.00 0.00 O ATOM 494 CG2 THR A 36 0.572 -4.380 -1.220 1.00 0.00 C ATOM 0 H THR A 36 3.669 -5.322 1.045 1.00 0.00 H new ATOM 0 HA THR A 36 2.089 -3.041 0.322 1.00 0.00 H new ATOM 0 HB THR A 36 0.938 -5.801 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.233 -6.325 -1.552 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.203 -5.125 -1.925 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.269 -3.931 -0.692 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.116 -3.606 -1.761 1.00 0.00 H new ATOM 502 N CYS A 37 1.539 -3.283 3.048 1.00 0.00 N ATOM 503 CA CYS A 37 0.734 -3.149 4.257 1.00 0.00 C ATOM 504 C CYS A 37 -0.101 -1.873 4.216 1.00 0.00 C ATOM 505 O CYS A 37 -0.260 -1.189 5.228 1.00 0.00 O ATOM 506 CB CYS A 37 1.632 -3.145 5.495 1.00 0.00 C ATOM 507 SG CYS A 37 2.881 -1.838 5.498 1.00 0.00 S ATOM 0 H CYS A 37 2.446 -2.818 3.091 1.00 0.00 H new ATOM 0 HA CYS A 37 0.058 -4.003 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.008 -3.038 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.132 -4.111 5.571 1.00 0.00 H new ATOM 0 HG CYS A 37 2.529 -0.899 4.671 1.00 0.00 H new ATOM 513 N LEU A 38 -0.631 -1.557 3.040 1.00 0.00 N ATOM 514 CA LEU A 38 -1.448 -0.361 2.865 1.00 0.00 C ATOM 515 C LEU A 38 -2.378 -0.508 1.665 1.00 0.00 C ATOM 516 O LEU A 38 -1.926 -0.704 0.536 1.00 0.00 O ATOM 517 CB LEU A 38 -0.557 0.868 2.688 1.00 0.00 C ATOM 518 CG LEU A 38 0.266 1.283 3.908 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.238 2.394 3.544 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.647 1.721 5.044 1.00 0.00 C ATOM 0 H LEU A 38 -0.510 -2.112 2.193 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.058 -0.233 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.127 0.680 1.861 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.186 1.709 2.396 1.00 0.00 H new ATOM 0 HG LEU A 38 0.842 0.421 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.815 2.676 4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.914 2.045 2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.683 3.259 3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.044 2.013 5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.250 2.569 4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.302 0.896 5.323 1.00 0.00 H new ATOM 532 N CYS A 39 -3.680 -0.410 1.915 1.00 0.00 N ATOM 533 CA CYS A 39 -4.673 -0.529 0.855 1.00 0.00 C ATOM 534 C CYS A 39 -4.521 0.597 -0.164 1.00 0.00 C ATOM 535 O CYS A 39 -3.840 1.591 0.092 1.00 0.00 O ATOM 536 CB CYS A 39 -6.084 -0.509 1.446 1.00 0.00 C ATOM 537 SG CYS A 39 -6.384 -1.797 2.698 1.00 0.00 S ATOM 0 H CYS A 39 -4.071 -0.248 2.843 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.512 -1.479 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.265 0.468 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.806 -0.627 0.638 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.806 -1.244 3.796 1.00 0.00 H new ATOM 542 N ASP A 40 -5.159 0.434 -1.317 1.00 0.00 N ATOM 543 CA ASP A 40 -5.097 1.437 -2.374 1.00 0.00 C ATOM 544 C ASP A 40 -5.193 2.845 -1.794 1.00 0.00 C ATOM 545 O ASP A 40 -4.650 3.797 -2.353 1.00 0.00 O ATOM 546 CB ASP A 40 -6.219 1.212 -3.388 1.00 0.00 C ATOM 547 CG ASP A 40 -7.568 1.021 -2.725 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.761 -0.018 -2.058 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.432 1.911 -2.872 1.00 0.00 O ATOM 0 H ASP A 40 -5.725 -0.383 -1.544 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.137 1.336 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.268 2.064 -4.066 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.987 0.336 -3.993 1.00 0.00 H new ATOM 554 N GLY A 41 -5.890 2.969 -0.668 1.00 0.00 N ATOM 555 CA GLY A 41 -6.047 4.264 -0.032 1.00 0.00 C ATOM 556 C GLY A 41 -5.055 4.480 1.094 1.00 0.00 C ATOM 557 O GLY A 41 -4.460 5.553 1.209 1.00 0.00 O ATOM 0 H GLY A 41 -6.348 2.196 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.922 5.049 -0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.061 4.353 0.359 1.00 0.00 H new ATOM 561 N CYS A 42 -4.879 3.462 1.928 1.00 0.00 N ATOM 562 CA CYS A 42 -3.954 3.545 3.053 1.00 0.00 C ATOM 563 C CYS A 42 -2.536 3.842 2.571 1.00 0.00 C ATOM 564 O CYS A 42 -1.739 4.445 3.288 1.00 0.00 O ATOM 565 CB CYS A 42 -3.971 2.241 3.851 1.00 0.00 C ATOM 566 SG CYS A 42 -5.640 1.584 4.168 1.00 0.00 S ATOM 0 H CYS A 42 -5.365 2.569 1.847 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.278 4.362 3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.393 1.490 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.470 2.405 4.805 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.597 0.754 5.168 1.00 0.00 H new ATOM 571 N VAL A 43 -2.230 3.412 1.351 1.00 0.00 N ATOM 572 CA VAL A 43 -0.910 3.632 0.772 1.00 0.00 C ATOM 573 C VAL A 43 -0.498 5.096 0.883 1.00 0.00 C ATOM 574 O VAL A 43 0.679 5.409 1.059 1.00 0.00 O ATOM 575 CB VAL A 43 -0.870 3.210 -0.708 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.955 3.924 -1.498 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.503 3.486 -1.304 1.00 0.00 C ATOM 0 H VAL A 43 -2.878 2.909 0.745 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.210 3.017 1.337 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.058 2.138 -0.766 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.910 3.612 -2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.932 3.671 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.802 5.001 -1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.513 3.182 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.723 4.551 -1.234 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.258 2.923 -0.755 1.00 0.00 H new ATOM 587 N LYS A 44 -1.476 5.989 0.780 1.00 0.00 N ATOM 588 CA LYS A 44 -1.218 7.421 0.870 1.00 0.00 C ATOM 589 C LYS A 44 -1.438 7.925 2.293 1.00 0.00 C ATOM 590 O LYS A 44 -0.979 9.008 2.656 1.00 0.00 O ATOM 591 CB LYS A 44 -2.122 8.186 -0.099 1.00 0.00 C ATOM 592 CG LYS A 44 -3.601 8.068 0.228 1.00 0.00 C ATOM 593 CD LYS A 44 -4.369 9.304 -0.209 1.00 0.00 C ATOM 594 CE LYS A 44 -4.420 10.348 0.896 1.00 0.00 C ATOM 595 NZ LYS A 44 -4.531 11.729 0.349 1.00 0.00 N ATOM 0 H LYS A 44 -2.456 5.746 0.634 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.177 7.595 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.840 9.239 -0.092 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.951 7.817 -1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.015 7.188 -0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.727 7.921 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.898 9.732 -1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.383 9.022 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.270 10.146 1.548 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.523 10.271 1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.563 12.411 1.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.707 11.931 -0.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.400 11.810 -0.216 1.00 0.00 H new ATOM 609 N TYR A 45 -2.140 7.132 3.095 1.00 0.00 N ATOM 610 CA TYR A 45 -2.421 7.498 4.477 1.00 0.00 C ATOM 611 C TYR A 45 -1.128 7.703 5.261 1.00 0.00 C ATOM 612 O TYR A 45 -1.002 8.650 6.036 1.00 0.00 O ATOM 613 CB TYR A 45 -3.272 6.419 5.149 1.00 0.00 C ATOM 614 CG TYR A 45 -4.758 6.601 4.939 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.266 6.939 3.691 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.653 6.438 5.989 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.624 7.107 3.493 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.012 6.603 5.801 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.492 6.938 4.551 1.00 0.00 C ATOM 620 OH TYR A 45 -8.845 7.104 4.360 1.00 0.00 O ATOM 0 H TYR A 45 -2.525 6.231 2.811 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.974 8.437 4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.976 5.443 4.764 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.062 6.417 6.219 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.588 7.073 2.861 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.280 6.178 6.969 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.002 7.369 2.516 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.695 6.471 6.627 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.316 6.948 5.205 1.00 0.00 H new ATOM 630 N PHE A 46 -0.168 6.808 5.050 1.00 0.00 N ATOM 631 CA PHE A 46 1.116 6.889 5.736 1.00 0.00 C ATOM 632 C PHE A 46 2.267 6.901 4.734 1.00 0.00 C ATOM 633 O PHE A 46 2.696 5.854 4.253 1.00 0.00 O ATOM 634 CB PHE A 46 1.278 5.713 6.701 1.00 0.00 C ATOM 635 CG PHE A 46 -0.002 5.311 7.377 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.981 4.623 6.680 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.225 5.622 8.708 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.161 4.253 7.300 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.401 5.255 9.333 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.370 4.568 8.628 1.00 0.00 C ATOM 0 H PHE A 46 -0.255 6.019 4.410 1.00 0.00 H new ATOM 0 HA PHE A 46 1.139 7.820 6.302 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.675 4.857 6.155 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.014 5.976 7.461 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.822 4.373 5.642 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.530 6.158 9.264 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.918 3.718 6.746 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.563 5.505 10.371 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.289 4.278 9.115 1.00 0.00 H new ATOM 650 N GLN A 47 2.761 8.097 4.425 1.00 0.00 N ATOM 651 CA GLN A 47 3.861 8.246 3.480 1.00 0.00 C ATOM 652 C GLN A 47 4.971 7.241 3.772 1.00 0.00 C ATOM 653 O GLN A 47 5.761 6.902 2.892 1.00 0.00 O ATOM 654 CB GLN A 47 4.419 9.670 3.534 1.00 0.00 C ATOM 655 CG GLN A 47 5.257 10.042 2.322 1.00 0.00 C ATOM 656 CD GLN A 47 4.417 10.268 1.080 1.00 0.00 C ATOM 657 OE1 GLN A 47 3.537 9.470 0.757 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.685 11.361 0.375 1.00 0.00 N ATOM 0 H GLN A 47 2.417 8.975 4.815 1.00 0.00 H new ATOM 0 HA GLN A 47 3.475 8.052 2.479 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.590 10.373 3.622 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.026 9.779 4.433 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.825 10.946 2.541 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.980 9.250 2.128 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.423 11.996 0.679 1.00 0.00 H new ATOM 0 HE22 GLN A 47 4.152 11.566 -0.470 1.00 0.00 H new ATOM 667 N GLN A 48 5.023 6.769 5.013 1.00 0.00 N ATOM 668 CA GLN A 48 6.036 5.804 5.421 1.00 0.00 C ATOM 669 C GLN A 48 5.410 4.442 5.699 1.00 0.00 C ATOM 670 O GLN A 48 4.197 4.328 5.875 1.00 0.00 O ATOM 671 CB GLN A 48 6.775 6.302 6.665 1.00 0.00 C ATOM 672 CG GLN A 48 7.864 7.319 6.359 1.00 0.00 C ATOM 673 CD GLN A 48 8.820 7.514 7.518 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.981 8.626 8.026 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.462 6.434 7.946 1.00 0.00 N ATOM 0 H GLN A 48 4.375 7.039 5.753 1.00 0.00 H new ATOM 0 HA GLN A 48 6.748 5.696 4.603 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.055 6.748 7.351 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.219 5.450 7.179 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.424 6.994 5.482 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.404 8.274 6.108 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.299 5.533 7.497 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.118 6.505 8.724 1.00 0.00 H new ATOM 684 N CYS A 49 6.245 3.408 5.734 1.00 0.00 N ATOM 685 CA CYS A 49 5.775 2.052 5.990 1.00 0.00 C ATOM 686 C CYS A 49 5.395 1.875 7.458 1.00 0.00 C ATOM 687 O CYS A 49 6.224 2.008 8.358 1.00 0.00 O ATOM 688 CB CYS A 49 6.850 1.035 5.603 1.00 0.00 C ATOM 689 SG CYS A 49 6.240 -0.677 5.471 1.00 0.00 S ATOM 0 H CYS A 49 7.252 3.484 5.588 1.00 0.00 H new ATOM 0 HA CYS A 49 4.887 1.881 5.381 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.286 1.329 4.648 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.650 1.068 6.343 1.00 0.00 H new ATOM 0 HG CYS A 49 4.940 -0.678 5.503 1.00 0.00 H new ATOM 694 N PRO A 50 4.114 1.567 7.705 1.00 0.00 N ATOM 695 CA PRO A 50 3.595 1.365 9.061 1.00 0.00 C ATOM 696 C PRO A 50 4.127 0.087 9.699 1.00 0.00 C ATOM 697 O PRO A 50 3.674 -0.318 10.770 1.00 0.00 O ATOM 698 CB PRO A 50 2.082 1.269 8.852 1.00 0.00 C ATOM 699 CG PRO A 50 1.923 0.800 7.446 1.00 0.00 C ATOM 700 CD PRO A 50 3.072 1.394 6.679 1.00 0.00 C ATOM 0 HA PRO A 50 3.895 2.166 9.736 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.629 0.571 9.556 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.599 2.234 9.004 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.940 -0.289 7.393 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.968 1.124 7.032 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.403 0.734 5.877 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.800 2.344 6.219 1.00 0.00 H new ATOM 708 N MET A 51 5.091 -0.544 9.036 1.00 0.00 N ATOM 709 CA MET A 51 5.685 -1.777 9.541 1.00 0.00 C ATOM 710 C MET A 51 7.171 -1.588 9.823 1.00 0.00 C ATOM 711 O MET A 51 7.622 -1.740 10.959 1.00 0.00 O ATOM 712 CB MET A 51 5.485 -2.913 8.536 1.00 0.00 C ATOM 713 CG MET A 51 4.121 -3.578 8.632 1.00 0.00 C ATOM 714 SD MET A 51 4.136 -5.281 8.042 1.00 0.00 S ATOM 715 CE MET A 51 4.824 -5.066 6.401 1.00 0.00 C ATOM 0 H MET A 51 5.477 -0.222 8.149 1.00 0.00 H new ATOM 0 HA MET A 51 5.186 -2.036 10.475 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.619 -2.522 7.527 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.258 -3.665 8.692 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.784 -3.560 9.669 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.399 -3.003 8.052 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.225 -5.623 5.680 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.817 -4.008 6.139 1.00 0.00 H new ATOM 0 HE3 MET A 51 5.849 -5.437 6.385 1.00 0.00 H new ATOM 725 N CYS A 52 7.929 -1.255 8.783 1.00 0.00 N ATOM 726 CA CYS A 52 9.366 -1.045 8.920 1.00 0.00 C ATOM 727 C CYS A 52 9.685 0.437 9.090 1.00 0.00 C ATOM 728 O CYS A 52 10.768 0.800 9.549 1.00 0.00 O ATOM 729 CB CYS A 52 10.101 -1.600 7.698 1.00 0.00 C ATOM 730 SG CYS A 52 9.755 -0.703 6.151 1.00 0.00 S ATOM 0 H CYS A 52 7.572 -1.125 7.836 1.00 0.00 H new ATOM 0 HA CYS A 52 9.703 -1.575 9.811 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.174 -1.572 7.889 1.00 0.00 H new ATOM 0 HB3 CYS A 52 9.827 -2.647 7.567 1.00 0.00 H new ATOM 0 HG CYS A 52 8.508 -0.868 5.823 1.00 0.00 H new ATOM 735 N ARG A 53 8.734 1.288 8.718 1.00 0.00 N ATOM 736 CA ARG A 53 8.915 2.731 8.828 1.00 0.00 C ATOM 737 C ARG A 53 10.010 3.216 7.883 1.00 0.00 C ATOM 738 O ARG A 53 10.878 3.995 8.272 1.00 0.00 O ATOM 739 CB ARG A 53 9.263 3.113 10.268 1.00 0.00 C ATOM 740 CG ARG A 53 8.239 2.644 11.288 1.00 0.00 C ATOM 741 CD ARG A 53 6.928 3.403 11.150 1.00 0.00 C ATOM 742 NE ARG A 53 6.206 3.482 12.417 1.00 0.00 N ATOM 743 CZ ARG A 53 4.931 3.840 12.515 1.00 0.00 C ATOM 744 NH1 ARG A 53 4.240 4.149 11.426 1.00 0.00 N ATOM 745 NH2 ARG A 53 4.343 3.888 13.703 1.00 0.00 N ATOM 0 H ARG A 53 7.831 1.004 8.338 1.00 0.00 H new ATOM 0 HA ARG A 53 7.978 3.212 8.547 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.235 2.691 10.522 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.359 4.197 10.334 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.058 1.577 11.160 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.636 2.781 12.294 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.129 4.410 10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.301 2.912 10.406 1.00 0.00 H new ATOM 0 HE ARG A 53 6.709 3.249 13.274 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.688 4.112 10.510 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.261 4.424 11.504 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.870 3.650 14.543 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.364 4.163 13.777 1.00 0.00 H new ATOM 759 N GLN A 54 9.960 2.748 6.639 1.00 0.00 N ATOM 760 CA GLN A 54 10.948 3.134 5.639 1.00 0.00 C ATOM 761 C GLN A 54 10.367 4.151 4.663 1.00 0.00 C ATOM 762 O GLN A 54 9.305 3.931 4.080 1.00 0.00 O ATOM 763 CB GLN A 54 11.441 1.902 4.877 1.00 0.00 C ATOM 764 CG GLN A 54 12.327 2.236 3.687 1.00 0.00 C ATOM 765 CD GLN A 54 13.701 2.726 4.102 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.113 3.831 3.748 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.419 1.904 4.857 1.00 0.00 N ATOM 0 H GLN A 54 9.247 2.102 6.301 1.00 0.00 H new ATOM 0 HA GLN A 54 11.790 3.594 6.156 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.994 1.259 5.562 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.580 1.332 4.529 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.435 1.351 3.060 1.00 0.00 H new ATOM 0 HG3 GLN A 54 11.841 3.000 3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.039 0.997 5.127 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.351 2.179 5.167 1.00 0.00 H new ATOM 776 N PHE A 55 11.070 5.265 4.489 1.00 0.00 N ATOM 777 CA PHE A 55 10.622 6.319 3.585 1.00 0.00 C ATOM 778 C PHE A 55 10.251 5.742 2.221 1.00 0.00 C ATOM 779 O PHE A 55 11.113 5.278 1.475 1.00 0.00 O ATOM 780 CB PHE A 55 11.714 7.379 3.422 1.00 0.00 C ATOM 781 CG PHE A 55 11.563 8.210 2.180 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.614 9.217 2.116 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.370 7.983 1.077 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.472 9.981 0.973 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.233 8.745 -0.068 1.00 0.00 C ATOM 786 CZ PHE A 55 11.283 9.746 -0.119 1.00 0.00 C ATOM 0 H PHE A 55 11.952 5.462 4.962 1.00 0.00 H new ATOM 0 HA PHE A 55 9.736 6.784 4.018 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.704 8.036 4.292 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.687 6.887 3.404 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.978 9.407 2.968 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.115 7.202 1.112 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.727 10.762 0.934 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.868 8.558 -0.921 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.175 10.344 -1.012 1.00 0.00 H new ATOM 796 N VAL A 56 8.961 5.777 1.903 1.00 0.00 N ATOM 797 CA VAL A 56 8.474 5.259 0.630 1.00 0.00 C ATOM 798 C VAL A 56 8.939 6.129 -0.532 1.00 0.00 C ATOM 799 O VAL A 56 8.411 7.220 -0.753 1.00 0.00 O ATOM 800 CB VAL A 56 6.935 5.174 0.609 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.443 4.739 -0.762 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.441 4.223 1.689 1.00 0.00 C ATOM 0 H VAL A 56 8.235 6.158 2.509 1.00 0.00 H new ATOM 0 HA VAL A 56 8.888 4.257 0.518 1.00 0.00 H new ATOM 0 HB VAL A 56 6.530 6.165 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.354 4.685 -0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.767 5.462 -1.511 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.854 3.758 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.352 4.174 1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.853 3.229 1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.763 4.583 2.666 1.00 0.00 H new ATOM 812 N GLN A 57 9.930 5.641 -1.271 1.00 0.00 N ATOM 813 CA GLN A 57 10.466 6.376 -2.410 1.00 0.00 C ATOM 814 C GLN A 57 9.698 6.041 -3.685 1.00 0.00 C ATOM 815 O GLN A 57 9.438 6.915 -4.511 1.00 0.00 O ATOM 816 CB GLN A 57 11.950 6.057 -2.597 1.00 0.00 C ATOM 817 CG GLN A 57 12.209 4.662 -3.143 1.00 0.00 C ATOM 818 CD GLN A 57 13.687 4.351 -3.276 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.538 5.130 -2.845 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.000 3.208 -3.874 1.00 0.00 N ATOM 0 H GLN A 57 10.378 4.740 -1.101 1.00 0.00 H new ATOM 0 HA GLN A 57 10.353 7.441 -2.208 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.388 6.790 -3.274 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.459 6.164 -1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.745 3.927 -2.485 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.732 4.564 -4.118 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.262 2.593 -4.216 1.00 0.00 H new ATOM 0 HE22 GLN A 57 14.979 2.945 -3.992 1.00 0.00 H new ATOM 829 N GLU A 58 9.338 4.770 -3.836 1.00 0.00 N ATOM 830 CA GLU A 58 8.601 4.321 -5.011 1.00 0.00 C ATOM 831 C GLU A 58 7.523 3.312 -4.624 1.00 0.00 C ATOM 832 O GLU A 58 7.733 2.467 -3.755 1.00 0.00 O ATOM 833 CB GLU A 58 9.555 3.698 -6.032 1.00 0.00 C ATOM 834 CG GLU A 58 10.389 2.558 -5.470 1.00 0.00 C ATOM 835 CD GLU A 58 11.672 2.334 -6.248 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.704 2.677 -7.449 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.641 1.817 -5.655 1.00 0.00 O ATOM 0 H GLU A 58 9.545 4.034 -3.160 1.00 0.00 H new ATOM 0 HA GLU A 58 8.118 5.189 -5.459 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.977 3.330 -6.880 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.222 4.472 -6.413 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.632 2.770 -4.429 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.798 1.642 -5.479 1.00 0.00 H new ATOM 844 N SER A 59 6.369 3.408 -5.276 1.00 0.00 N ATOM 845 CA SER A 59 5.256 2.509 -4.998 1.00 0.00 C ATOM 846 C SER A 59 4.471 2.206 -6.270 1.00 0.00 C ATOM 847 O SER A 59 4.139 3.109 -7.039 1.00 0.00 O ATOM 848 CB SER A 59 4.328 3.120 -3.946 1.00 0.00 C ATOM 849 OG SER A 59 3.277 2.230 -3.614 1.00 0.00 O ATOM 0 H SER A 59 6.181 4.100 -6.001 1.00 0.00 H new ATOM 0 HA SER A 59 5.665 1.575 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.899 3.363 -3.050 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.912 4.055 -4.322 1.00 0.00 H new ATOM 0 HG SER A 59 3.654 1.386 -3.289 1.00 0.00 H new ATOM 855 N PHE A 60 4.176 0.928 -6.487 1.00 0.00 N ATOM 856 CA PHE A 60 3.431 0.505 -7.667 1.00 0.00 C ATOM 857 C PHE A 60 2.333 -0.486 -7.289 1.00 0.00 C ATOM 858 O PHE A 60 2.366 -1.087 -6.216 1.00 0.00 O ATOM 859 CB PHE A 60 4.374 -0.127 -8.692 1.00 0.00 C ATOM 860 CG PHE A 60 4.906 -1.467 -8.272 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.069 -2.569 -8.208 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.242 -1.625 -7.943 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.556 -3.804 -7.821 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.734 -2.856 -7.556 1.00 0.00 C ATOM 865 CZ PHE A 60 5.890 -3.948 -7.495 1.00 0.00 C ATOM 0 H PHE A 60 4.442 0.168 -5.861 1.00 0.00 H new ATOM 0 HA PHE A 60 2.965 1.386 -8.108 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.847 -0.235 -9.640 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.211 0.548 -8.868 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.025 -2.462 -8.463 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.907 -0.775 -7.990 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.893 -4.655 -7.774 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.778 -2.965 -7.301 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.273 -4.912 -7.193 1.00 0.00 H new ATOM 875 N ALA A 61 1.361 -0.651 -8.181 1.00 0.00 N ATOM 876 CA ALA A 61 0.255 -1.570 -7.943 1.00 0.00 C ATOM 877 C ALA A 61 0.562 -2.956 -8.502 1.00 0.00 C ATOM 878 O ALA A 61 0.728 -3.126 -9.710 1.00 0.00 O ATOM 879 CB ALA A 61 -1.026 -1.024 -8.557 1.00 0.00 C ATOM 0 H ALA A 61 1.317 -0.160 -9.074 1.00 0.00 H new ATOM 0 HA ALA A 61 0.118 -1.663 -6.866 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.844 -1.720 -8.372 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.262 -0.059 -8.108 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.891 -0.901 -9.632 1.00 0.00 H new ATOM 885 N LEU A 62 0.639 -3.942 -7.615 1.00 0.00 N ATOM 886 CA LEU A 62 0.927 -5.314 -8.020 1.00 0.00 C ATOM 887 C LEU A 62 0.192 -5.667 -9.308 1.00 0.00 C ATOM 888 O LEU A 62 0.768 -6.258 -10.221 1.00 0.00 O ATOM 889 CB LEU A 62 0.531 -6.287 -6.908 1.00 0.00 C ATOM 890 CG LEU A 62 1.223 -6.085 -5.560 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.405 -6.711 -4.441 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.627 -6.671 -5.588 1.00 0.00 C ATOM 0 H LEU A 62 0.506 -3.817 -6.611 1.00 0.00 H new ATOM 0 HA LEU A 62 1.998 -5.397 -8.202 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.546 -6.214 -6.755 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.736 -7.301 -7.250 1.00 0.00 H new ATOM 0 HG LEU A 62 1.301 -5.014 -5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.913 -6.557 -3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.580 -6.245 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.295 -7.780 -4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.104 -6.518 -4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.571 -7.739 -5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.212 -6.177 -6.363 1.00 0.00 H new