USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 392 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: B 106 GLN : amide:sc= -0.261 K(o=0.05,f=-0.49) USER MOD Set 1.2: B 110 TYR OH : rot -125:sc= 0.31 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.98! C(o=-3!,f=-3.9!) USER MOD Single : A 22 GLN : amide:sc= -0.565 X(o=-0.57,f=-0.086) USER MOD Single : A 24 GLN : amide:sc= -0.946 K(o=-0.95,f=-0.0034) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0103 X(o=-0.01,f=-0.32) USER MOD Single : A 30 LYS NZ :NH3+ -115:sc= -0.0269 (180deg=-0.332) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 0.991 (180deg=0.88) USER MOD Single : B 107 ASN : amide:sc= -1.05 K(o=-1,f=-2.9!) USER MOD Single : B 111 LYS NZ :NH3+ 165:sc= -0.0295 (180deg=-0.254) USER MOD Single : B 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 115 GLN : amide:sc= -0.214 K(o=-0.21,f=-3.7!) USER MOD Single : B 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 14.941 6.965 5.271 1.00 0.00 N ATOM 247 CA LEU A 16 14.173 6.900 4.030 1.00 0.00 C ATOM 248 C LEU A 16 13.184 5.746 4.073 1.00 0.00 C ATOM 249 O LEU A 16 12.026 5.895 3.674 1.00 0.00 O ATOM 250 CB LEU A 16 15.107 6.726 2.833 1.00 0.00 C ATOM 251 CG LEU A 16 14.470 6.923 1.458 1.00 0.00 C ATOM 252 CD1 LEU A 16 13.795 8.281 1.376 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.531 6.787 0.385 1.00 0.00 C ATOM 0 HA LEU A 16 13.624 7.835 3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.932 7.431 2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.536 5.725 2.874 1.00 0.00 H new ATOM 0 HG LEU A 16 13.709 6.159 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.346 8.405 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.019 8.348 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.534 9.065 1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.077 6.927 -0.596 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.303 7.541 0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 16 15.978 5.794 0.439 1.00 0.00 H new ATOM 265 N VAL A 17 13.642 4.593 4.557 1.00 0.00 N ATOM 266 CA VAL A 17 12.777 3.425 4.668 1.00 0.00 C ATOM 267 C VAL A 17 11.602 3.756 5.567 1.00 0.00 C ATOM 268 O VAL A 17 10.467 3.424 5.258 1.00 0.00 O ATOM 269 CB VAL A 17 13.519 2.163 5.195 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.949 2.153 4.712 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.467 2.036 6.715 1.00 0.00 C ATOM 0 H VAL A 17 14.600 4.445 4.876 1.00 0.00 H new ATOM 0 HA VAL A 17 12.430 3.180 3.664 1.00 0.00 H new ATOM 0 HB VAL A 17 12.995 1.297 4.790 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.454 1.264 5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.965 2.144 3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.462 3.043 5.075 1.00 0.00 H new ATOM 0 HG21 VAL A 17 14.001 1.137 7.024 1.00 0.00 H new ATOM 0 HG22 VAL A 17 13.934 2.910 7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.428 1.970 7.039 1.00 0.00 H new ATOM 281 N THR A 18 11.882 4.474 6.647 1.00 0.00 N ATOM 282 CA THR A 18 10.863 4.854 7.594 1.00 0.00 C ATOM 283 C THR A 18 9.792 5.692 6.903 1.00 0.00 C ATOM 284 O THR A 18 8.604 5.440 7.058 1.00 0.00 O ATOM 285 CB THR A 18 11.495 5.610 8.789 1.00 0.00 C ATOM 286 OG1 THR A 18 11.385 4.819 9.980 1.00 0.00 O ATOM 287 CG2 THR A 18 10.854 6.971 9.007 1.00 0.00 C ATOM 0 H THR A 18 12.818 4.803 6.883 1.00 0.00 H new ATOM 0 HA THR A 18 10.385 3.957 7.986 1.00 0.00 H new ATOM 0 HB THR A 18 12.546 5.777 8.554 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.788 5.302 10.732 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.329 7.465 9.855 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.983 7.581 8.113 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.791 6.844 9.210 1.00 0.00 H new ATOM 295 N GLU A 19 10.230 6.647 6.095 1.00 0.00 N ATOM 296 CA GLU A 19 9.324 7.521 5.370 1.00 0.00 C ATOM 297 C GLU A 19 8.412 6.707 4.475 1.00 0.00 C ATOM 298 O GLU A 19 7.207 6.942 4.414 1.00 0.00 O ATOM 299 CB GLU A 19 10.143 8.510 4.548 1.00 0.00 C ATOM 300 CG GLU A 19 11.030 9.376 5.422 1.00 0.00 C ATOM 301 CD GLU A 19 10.249 10.417 6.191 1.00 0.00 C ATOM 302 OE1 GLU A 19 10.294 11.603 5.799 1.00 0.00 O ATOM 303 OE2 GLU A 19 9.585 10.058 7.184 1.00 0.00 O ATOM 0 H GLU A 19 11.218 6.836 5.925 1.00 0.00 H new ATOM 0 HA GLU A 19 8.699 8.069 6.075 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.759 7.965 3.833 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.471 9.145 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.572 8.742 6.124 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.774 9.872 4.799 1.00 0.00 H new ATOM 310 N ASN A 20 9.010 5.724 3.829 1.00 0.00 N ATOM 311 CA ASN A 20 8.318 4.845 2.900 1.00 0.00 C ATOM 312 C ASN A 20 7.307 3.951 3.628 1.00 0.00 C ATOM 313 O ASN A 20 6.197 3.727 3.143 1.00 0.00 O ATOM 314 CB ASN A 20 9.373 4.009 2.172 1.00 0.00 C ATOM 315 CG ASN A 20 8.831 3.182 1.028 1.00 0.00 C ATOM 316 OD1 ASN A 20 7.752 3.443 0.498 1.00 0.00 O ATOM 317 ND2 ASN A 20 9.608 2.188 0.621 1.00 0.00 N ATOM 0 H ASN A 20 10.002 5.509 3.934 1.00 0.00 H new ATOM 0 HA ASN A 20 7.749 5.436 2.182 1.00 0.00 H new ATOM 0 HB2 ASN A 20 10.146 4.675 1.789 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.852 3.344 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.319 1.602 -0.162 1.00 0.00 H new ATOM 0 HD22 ASN A 20 10.495 2.009 1.091 1.00 0.00 H new ATOM 324 N GLU A 21 7.688 3.457 4.800 1.00 0.00 N ATOM 325 CA GLU A 21 6.822 2.582 5.582 1.00 0.00 C ATOM 326 C GLU A 21 5.690 3.370 6.255 1.00 0.00 C ATOM 327 O GLU A 21 4.563 2.883 6.364 1.00 0.00 O ATOM 328 CB GLU A 21 7.651 1.852 6.633 1.00 0.00 C ATOM 329 CG GLU A 21 8.893 1.203 6.055 1.00 0.00 C ATOM 330 CD GLU A 21 8.676 -0.203 5.537 1.00 0.00 C ATOM 331 OE1 GLU A 21 8.166 -0.363 4.410 1.00 0.00 O ATOM 332 OE2 GLU A 21 9.054 -1.158 6.247 1.00 0.00 O ATOM 0 H GLU A 21 8.593 3.648 5.231 1.00 0.00 H new ATOM 0 HA GLU A 21 6.366 1.858 4.907 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.944 2.556 7.412 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.035 1.088 7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.268 1.824 5.241 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.667 1.180 6.822 1.00 0.00 H new ATOM 339 N GLN A 22 5.990 4.589 6.704 1.00 0.00 N ATOM 340 CA GLN A 22 5.000 5.404 7.406 1.00 0.00 C ATOM 341 C GLN A 22 3.852 5.799 6.491 1.00 0.00 C ATOM 342 O GLN A 22 2.689 5.528 6.786 1.00 0.00 O ATOM 343 CB GLN A 22 5.608 6.690 7.969 1.00 0.00 C ATOM 344 CG GLN A 22 6.724 6.482 8.979 1.00 0.00 C ATOM 345 CD GLN A 22 7.057 7.754 9.730 1.00 0.00 C ATOM 346 OE1 GLN A 22 6.480 8.036 10.778 1.00 0.00 O ATOM 347 NE2 GLN A 22 7.983 8.533 9.199 1.00 0.00 N ATOM 0 H GLN A 22 6.903 5.031 6.595 1.00 0.00 H new ATOM 0 HA GLN A 22 4.634 4.783 8.223 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.993 7.285 7.141 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.816 7.273 8.439 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.430 5.709 9.689 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.615 6.121 8.465 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.438 8.263 8.327 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.242 9.405 9.661 1.00 0.00 H new ATOM 356 N LEU A 23 4.182 6.436 5.378 1.00 0.00 N ATOM 357 CA LEU A 23 3.169 7.100 4.575 1.00 0.00 C ATOM 358 C LEU A 23 2.299 6.107 3.806 1.00 0.00 C ATOM 359 O LEU A 23 1.165 6.421 3.457 1.00 0.00 O ATOM 360 CB LEU A 23 3.807 8.157 3.659 1.00 0.00 C ATOM 361 CG LEU A 23 4.242 7.725 2.257 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.872 8.904 1.543 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.217 6.563 2.288 1.00 0.00 C ATOM 0 H LEU A 23 5.132 6.507 5.014 1.00 0.00 H new ATOM 0 HA LEU A 23 2.495 7.621 5.254 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.097 8.977 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.682 8.558 4.171 1.00 0.00 H new ATOM 0 HG LEU A 23 3.354 7.387 1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.183 8.600 0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.146 9.713 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.741 9.248 2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.495 6.294 1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.109 6.851 2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.748 5.707 2.774 1.00 0.00 H new ATOM 375 N GLN A 24 2.807 4.898 3.580 1.00 0.00 N ATOM 376 CA GLN A 24 2.001 3.854 2.953 1.00 0.00 C ATOM 377 C GLN A 24 0.901 3.406 3.914 1.00 0.00 C ATOM 378 O GLN A 24 -0.194 3.030 3.497 1.00 0.00 O ATOM 379 CB GLN A 24 2.865 2.661 2.529 1.00 0.00 C ATOM 380 CG GLN A 24 3.506 1.915 3.684 1.00 0.00 C ATOM 381 CD GLN A 24 4.348 0.737 3.235 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.463 -0.259 3.945 1.00 0.00 O ATOM 383 NE2 GLN A 24 4.953 0.844 2.059 1.00 0.00 N ATOM 0 H GLN A 24 3.759 4.619 3.818 1.00 0.00 H new ATOM 0 HA GLN A 24 1.545 4.265 2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.249 1.965 1.959 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.649 3.015 1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.130 2.604 4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.726 1.561 4.358 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.833 1.688 1.498 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.538 0.083 1.715 1.00 0.00 H new ATOM 392 N ARG A 25 1.199 3.479 5.208 1.00 0.00 N ATOM 393 CA ARG A 25 0.232 3.188 6.243 1.00 0.00 C ATOM 394 C ARG A 25 -0.793 4.312 6.317 1.00 0.00 C ATOM 395 O ARG A 25 -1.990 4.074 6.469 1.00 0.00 O ATOM 396 CB ARG A 25 0.958 3.045 7.578 1.00 0.00 C ATOM 397 CG ARG A 25 0.163 3.567 8.754 1.00 0.00 C ATOM 398 CD ARG A 25 1.079 4.021 9.875 1.00 0.00 C ATOM 399 NE ARG A 25 2.045 2.984 10.230 1.00 0.00 N ATOM 400 CZ ARG A 25 3.248 3.221 10.745 1.00 0.00 C ATOM 401 NH1 ARG A 25 3.636 4.464 11.010 1.00 0.00 N ATOM 402 NH2 ARG A 25 4.064 2.210 10.999 1.00 0.00 N ATOM 0 H ARG A 25 2.119 3.742 5.561 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.287 2.257 6.015 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.192 1.994 7.745 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.907 3.578 7.526 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.463 4.399 8.433 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.505 2.788 9.120 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.608 4.924 9.571 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.484 4.280 10.750 1.00 0.00 H new ATOM 0 HE ARG A 25 1.779 2.012 10.072 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.009 5.246 10.818 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.560 4.636 11.405 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.769 1.254 10.800 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.988 2.387 11.394 1.00 0.00 H new ATOM 416 N LEU A 26 -0.300 5.537 6.205 1.00 0.00 N ATOM 417 CA LEU A 26 -1.147 6.717 6.258 1.00 0.00 C ATOM 418 C LEU A 26 -2.155 6.695 5.120 1.00 0.00 C ATOM 419 O LEU A 26 -3.318 7.044 5.302 1.00 0.00 O ATOM 420 CB LEU A 26 -0.276 7.972 6.215 1.00 0.00 C ATOM 421 CG LEU A 26 0.708 8.072 7.387 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.659 9.241 7.215 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.043 8.190 8.705 1.00 0.00 C ATOM 0 H LEU A 26 0.691 5.739 6.076 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.709 6.723 7.192 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.283 7.985 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.919 8.852 6.215 1.00 0.00 H new ATOM 0 HG LEU A 26 1.301 7.158 7.400 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.342 9.282 8.063 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.230 9.113 6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.089 10.169 7.163 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.671 8.260 9.526 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.667 9.084 8.690 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.672 7.311 8.845 1.00 0.00 H new ATOM 435 N ILE A 27 -1.705 6.253 3.954 1.00 0.00 N ATOM 436 CA ILE A 27 -2.605 6.009 2.838 1.00 0.00 C ATOM 437 C ILE A 27 -3.626 4.950 3.226 1.00 0.00 C ATOM 438 O ILE A 27 -4.829 5.160 3.112 1.00 0.00 O ATOM 439 CB ILE A 27 -1.841 5.516 1.594 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.843 6.569 1.134 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.805 5.162 0.468 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.094 6.065 0.067 1.00 0.00 C ATOM 0 H ILE A 27 -0.724 6.057 3.757 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.098 6.951 2.599 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.294 4.613 1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.386 7.435 0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.261 6.909 1.991 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.241 4.817 -0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.479 4.372 0.801 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.386 6.043 0.196 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.781 6.861 -0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.661 5.217 0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.481 5.752 -0.804 1.00 0.00 H new ATOM 454 N THR A 28 -3.114 3.826 3.718 1.00 0.00 N ATOM 455 CA THR A 28 -3.924 2.674 4.075 1.00 0.00 C ATOM 456 C THR A 28 -5.067 3.035 5.039 1.00 0.00 C ATOM 457 O THR A 28 -6.205 2.598 4.844 1.00 0.00 O ATOM 458 CB THR A 28 -3.015 1.565 4.673 1.00 0.00 C ATOM 459 OG1 THR A 28 -2.949 0.441 3.790 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.476 1.115 6.049 1.00 0.00 C ATOM 0 H THR A 28 -2.116 3.691 3.880 1.00 0.00 H new ATOM 0 HA THR A 28 -4.398 2.302 3.167 1.00 0.00 H new ATOM 0 HB THR A 28 -2.022 1.999 4.787 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.371 -0.248 4.180 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.807 0.339 6.421 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.463 1.964 6.733 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.489 0.718 5.982 1.00 0.00 H new ATOM 468 N GLN A 29 -4.774 3.850 6.049 1.00 0.00 N ATOM 469 CA GLN A 29 -5.762 4.172 7.072 1.00 0.00 C ATOM 470 C GLN A 29 -6.762 5.215 6.574 1.00 0.00 C ATOM 471 O GLN A 29 -7.933 5.183 6.940 1.00 0.00 O ATOM 472 CB GLN A 29 -5.081 4.643 8.352 1.00 0.00 C ATOM 473 CG GLN A 29 -4.391 5.966 8.193 1.00 0.00 C ATOM 474 CD GLN A 29 -3.877 6.531 9.500 1.00 0.00 C ATOM 475 OE1 GLN A 29 -2.738 6.279 9.892 1.00 0.00 O ATOM 476 NE2 GLN A 29 -4.714 7.288 10.188 1.00 0.00 N ATOM 0 H GLN A 29 -3.866 4.296 6.180 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.318 3.261 7.294 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.824 4.719 9.146 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.354 3.895 8.667 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.557 5.853 7.501 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.083 6.678 7.744 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.650 7.472 9.827 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.424 7.688 11.080 1.00 0.00 H new ATOM 485 N LYS A 30 -6.311 6.126 5.731 1.00 0.00 N ATOM 486 CA LYS A 30 -7.194 7.149 5.190 1.00 0.00 C ATOM 487 C LYS A 30 -8.070 6.560 4.085 1.00 0.00 C ATOM 488 O LYS A 30 -9.268 6.831 4.024 1.00 0.00 O ATOM 489 CB LYS A 30 -6.383 8.343 4.679 1.00 0.00 C ATOM 490 CG LYS A 30 -5.549 9.011 5.768 1.00 0.00 C ATOM 491 CD LYS A 30 -6.404 9.451 6.952 1.00 0.00 C ATOM 492 CE LYS A 30 -5.561 10.066 8.061 1.00 0.00 C ATOM 493 NZ LYS A 30 -4.866 11.304 7.622 1.00 0.00 N ATOM 0 H LYS A 30 -5.346 6.181 5.406 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.848 7.507 5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.723 8.010 3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.063 9.078 4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.781 8.319 6.113 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.034 9.876 5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.146 10.175 6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.951 8.593 7.344 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.199 10.294 8.915 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.823 9.338 8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.838 11.148 7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.168 11.548 6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.105 12.084 8.267 1.00 0.00 H new ATOM 507 N GLU A 31 -7.465 5.724 3.244 1.00 0.00 N ATOM 508 CA GLU A 31 -8.167 5.063 2.147 1.00 0.00 C ATOM 509 C GLU A 31 -9.418 4.324 2.619 1.00 0.00 C ATOM 510 O GLU A 31 -10.494 4.492 2.040 1.00 0.00 O ATOM 511 CB GLU A 31 -7.230 4.081 1.441 1.00 0.00 C ATOM 512 CG GLU A 31 -6.465 4.692 0.279 1.00 0.00 C ATOM 513 CD GLU A 31 -7.334 4.862 -0.952 1.00 0.00 C ATOM 514 OE1 GLU A 31 -7.275 3.991 -1.850 1.00 0.00 O ATOM 515 OE2 GLU A 31 -8.096 5.846 -1.024 1.00 0.00 O ATOM 0 H GLU A 31 -6.475 5.486 3.304 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.484 5.842 1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.518 3.688 2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.813 3.236 1.076 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.067 5.662 0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.612 4.059 0.035 1.00 0.00 H new ATOM 522 N GLU A 32 -9.280 3.517 3.671 1.00 0.00 N ATOM 523 CA GLU A 32 -10.391 2.701 4.150 1.00 0.00 C ATOM 524 C GLU A 32 -11.548 3.562 4.660 1.00 0.00 C ATOM 525 O GLU A 32 -12.710 3.270 4.371 1.00 0.00 O ATOM 526 CB GLU A 32 -9.936 1.712 5.232 1.00 0.00 C ATOM 527 CG GLU A 32 -9.064 2.322 6.313 1.00 0.00 C ATOM 528 CD GLU A 32 -8.963 1.446 7.544 1.00 0.00 C ATOM 529 OE1 GLU A 32 -8.043 0.609 7.607 1.00 0.00 O ATOM 530 OE2 GLU A 32 -9.809 1.585 8.453 1.00 0.00 O ATOM 0 H GLU A 32 -8.416 3.412 4.203 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.753 2.127 3.297 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.817 1.272 5.699 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.388 0.899 4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.065 2.497 5.913 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.469 3.294 6.596 1.00 0.00 H new ATOM 537 N LYS A 33 -11.238 4.626 5.399 1.00 0.00 N ATOM 538 CA LYS A 33 -12.281 5.511 5.908 1.00 0.00 C ATOM 539 C LYS A 33 -12.934 6.296 4.774 1.00 0.00 C ATOM 540 O LYS A 33 -14.161 6.355 4.682 1.00 0.00 O ATOM 541 CB LYS A 33 -11.744 6.484 6.967 1.00 0.00 C ATOM 542 CG LYS A 33 -11.656 5.901 8.374 1.00 0.00 C ATOM 543 CD LYS A 33 -10.449 4.998 8.538 1.00 0.00 C ATOM 544 CE LYS A 33 -10.380 4.390 9.929 1.00 0.00 C ATOM 545 NZ LYS A 33 -11.345 3.272 10.092 1.00 0.00 N ATOM 0 H LYS A 33 -10.287 4.893 5.655 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.029 4.874 6.380 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -10.752 6.820 6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.386 7.365 6.992 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.604 6.712 9.100 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -12.563 5.337 8.591 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.488 4.201 7.795 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.540 5.568 8.346 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.369 4.028 10.117 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.587 5.160 10.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.416 3.018 11.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.279 3.566 9.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.016 2.448 9.549 1.00 0.00 H new ATOM 559 N ILE A 34 -12.117 6.881 3.902 1.00 0.00 N ATOM 560 CA ILE A 34 -12.632 7.696 2.806 1.00 0.00 C ATOM 561 C ILE A 34 -13.558 6.891 1.900 1.00 0.00 C ATOM 562 O ILE A 34 -14.570 7.405 1.415 1.00 0.00 O ATOM 563 CB ILE A 34 -11.504 8.297 1.946 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.679 9.289 2.762 1.00 0.00 C ATOM 565 CG2 ILE A 34 -12.101 8.981 0.731 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.304 9.553 2.182 1.00 0.00 C ATOM 0 H ILE A 34 -11.100 6.806 3.933 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.189 8.508 3.274 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.843 7.495 1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.223 10.231 2.831 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.569 8.909 3.778 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.302 9.406 0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.658 8.253 0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.773 9.776 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.774 10.267 2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.742 8.620 2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.406 9.963 1.177 1.00 0.00 H new ATOM 578 N ARG A 35 -13.214 5.628 1.683 1.00 0.00 N ATOM 579 CA ARG A 35 -13.978 4.762 0.840 1.00 0.00 C ATOM 580 C ARG A 35 -15.404 4.639 1.347 1.00 0.00 C ATOM 581 O ARG A 35 -16.347 4.526 0.567 1.00 0.00 O ATOM 582 CB ARG A 35 -13.295 3.412 0.815 1.00 0.00 C ATOM 583 CG ARG A 35 -13.566 2.666 -0.450 1.00 0.00 C ATOM 584 CD ARG A 35 -12.625 1.490 -0.617 1.00 0.00 C ATOM 585 NE ARG A 35 -11.253 1.935 -0.845 1.00 0.00 N ATOM 586 CZ ARG A 35 -10.185 1.401 -0.261 1.00 0.00 C ATOM 587 NH1 ARG A 35 -10.322 0.398 0.596 1.00 0.00 N ATOM 588 NH2 ARG A 35 -8.977 1.876 -0.534 1.00 0.00 N ATOM 0 H ARG A 35 -12.391 5.188 2.095 1.00 0.00 H new ATOM 0 HA ARG A 35 -14.030 5.171 -0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.220 3.548 0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.635 2.819 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.597 2.311 -0.450 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.461 3.340 -1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.663 0.862 0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -12.954 0.875 -1.455 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.104 2.707 -1.495 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.250 0.033 0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.499 -0.008 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.869 2.649 -1.191 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.156 1.468 -0.087 1.00 0.00 H new ATOM 602 N VAL A 36 -15.554 4.676 2.659 1.00 0.00 N ATOM 603 CA VAL A 36 -16.869 4.639 3.267 1.00 0.00 C ATOM 604 C VAL A 36 -17.514 6.015 3.205 1.00 0.00 C ATOM 605 O VAL A 36 -18.712 6.141 2.960 1.00 0.00 O ATOM 606 CB VAL A 36 -16.796 4.181 4.728 1.00 0.00 C ATOM 607 CG1 VAL A 36 -18.191 3.901 5.256 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.895 2.962 4.856 1.00 0.00 C ATOM 0 H VAL A 36 -14.781 4.732 3.322 1.00 0.00 H new ATOM 0 HA VAL A 36 -17.471 3.923 2.708 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.362 4.978 5.332 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -18.129 3.576 6.295 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.792 4.808 5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.656 3.117 4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.853 2.648 5.899 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -16.294 2.149 4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.892 3.213 4.512 1.00 0.00 H new ATOM 1223 N VAL B 103 13.182 3.512 -2.664 1.00 0.00 N ATOM 1224 CA VAL B 103 12.540 3.883 -1.407 1.00 0.00 C ATOM 1225 C VAL B 103 12.141 5.362 -1.429 1.00 0.00 C ATOM 1226 O VAL B 103 11.031 5.717 -1.038 1.00 0.00 O ATOM 1227 CB VAL B 103 13.460 3.604 -0.197 1.00 0.00 C ATOM 1228 CG1 VAL B 103 12.717 3.724 1.116 1.00 0.00 C ATOM 1229 CG2 VAL B 103 14.102 2.235 -0.291 1.00 0.00 C ATOM 0 HA VAL B 103 11.645 3.270 -1.300 1.00 0.00 H new ATOM 0 HB VAL B 103 14.241 4.363 -0.224 1.00 0.00 H new ATOM 0 HG11 VAL B 103 13.400 3.520 1.941 1.00 0.00 H new ATOM 0 HG12 VAL B 103 12.317 4.733 1.217 1.00 0.00 H new ATOM 0 HG13 VAL B 103 11.898 3.005 1.137 1.00 0.00 H new ATOM 0 HG21 VAL B 103 14.742 2.073 0.576 1.00 0.00 H new ATOM 0 HG22 VAL B 103 13.326 1.470 -0.317 1.00 0.00 H new ATOM 0 HG23 VAL B 103 14.701 2.176 -1.200 1.00 0.00 H new ATOM 1239 N GLU B 104 13.043 6.224 -1.904 1.00 0.00 N ATOM 1240 CA GLU B 104 12.743 7.655 -2.009 1.00 0.00 C ATOM 1241 C GLU B 104 11.641 7.953 -3.026 1.00 0.00 C ATOM 1242 O GLU B 104 10.801 8.812 -2.776 1.00 0.00 O ATOM 1243 CB GLU B 104 13.987 8.486 -2.329 1.00 0.00 C ATOM 1244 CG GLU B 104 14.914 7.839 -3.327 1.00 0.00 C ATOM 1245 CD GLU B 104 15.915 8.815 -3.911 1.00 0.00 C ATOM 1246 OE1 GLU B 104 15.555 9.537 -4.865 1.00 0.00 O ATOM 1247 OE2 GLU B 104 17.061 8.866 -3.421 1.00 0.00 O ATOM 0 H GLU B 104 13.977 5.961 -2.219 1.00 0.00 H new ATOM 0 HA GLU B 104 12.379 7.947 -1.024 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.674 9.456 -2.714 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.536 8.671 -1.405 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.449 7.022 -2.843 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.325 7.402 -4.134 1.00 0.00 H new ATOM 1254 N VAL B 105 11.630 7.270 -4.174 1.00 0.00 N ATOM 1255 CA VAL B 105 10.534 7.465 -5.123 1.00 0.00 C ATOM 1256 C VAL B 105 9.228 7.023 -4.489 1.00 0.00 C ATOM 1257 O VAL B 105 8.219 7.697 -4.619 1.00 0.00 O ATOM 1258 CB VAL B 105 10.750 6.762 -6.496 1.00 0.00 C ATOM 1259 CG1 VAL B 105 11.594 5.518 -6.365 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.432 6.406 -7.158 1.00 0.00 C ATOM 0 H VAL B 105 12.342 6.599 -4.462 1.00 0.00 H new ATOM 0 HA VAL B 105 10.501 8.531 -5.348 1.00 0.00 H new ATOM 0 HB VAL B 105 11.279 7.479 -7.124 1.00 0.00 H new ATOM 0 HG11 VAL B 105 11.720 5.059 -7.346 1.00 0.00 H new ATOM 0 HG12 VAL B 105 12.571 5.782 -5.960 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.102 4.813 -5.695 1.00 0.00 H new ATOM 0 HG21 VAL B 105 9.625 5.917 -8.113 1.00 0.00 H new ATOM 0 HG22 VAL B 105 8.871 5.731 -6.512 1.00 0.00 H new ATOM 0 HG23 VAL B 105 8.852 7.314 -7.325 1.00 0.00 H new ATOM 1270 N GLN B 106 9.266 5.921 -3.758 1.00 0.00 N ATOM 1271 CA GLN B 106 8.098 5.462 -3.024 1.00 0.00 C ATOM 1272 C GLN B 106 7.652 6.517 -2.008 1.00 0.00 C ATOM 1273 O GLN B 106 6.466 6.821 -1.899 1.00 0.00 O ATOM 1274 CB GLN B 106 8.413 4.136 -2.334 1.00 0.00 C ATOM 1275 CG GLN B 106 8.540 2.968 -3.294 1.00 0.00 C ATOM 1276 CD GLN B 106 7.237 2.632 -3.988 1.00 0.00 C ATOM 1277 OE1 GLN B 106 6.460 1.815 -3.503 1.00 0.00 O ATOM 1278 NE2 GLN B 106 6.983 3.263 -5.124 1.00 0.00 N ATOM 0 H GLN B 106 10.090 5.329 -3.657 1.00 0.00 H new ATOM 0 HA GLN B 106 7.276 5.306 -3.723 1.00 0.00 H new ATOM 0 HB2 GLN B 106 9.343 4.239 -1.775 1.00 0.00 H new ATOM 0 HB3 GLN B 106 7.628 3.917 -1.610 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.296 3.201 -4.044 1.00 0.00 H new ATOM 0 HG3 GLN B 106 8.892 2.092 -2.748 1.00 0.00 H new ATOM 0 HE21 GLN B 106 7.654 3.935 -5.495 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.116 3.077 -5.628 1.00 0.00 H new ATOM 1287 N ASN B 107 8.620 7.089 -1.293 1.00 0.00 N ATOM 1288 CA ASN B 107 8.362 8.175 -0.341 1.00 0.00 C ATOM 1289 C ASN B 107 7.719 9.378 -1.044 1.00 0.00 C ATOM 1290 O ASN B 107 6.896 10.085 -0.467 1.00 0.00 O ATOM 1291 CB ASN B 107 9.673 8.604 0.327 1.00 0.00 C ATOM 1292 CG ASN B 107 9.472 9.669 1.390 1.00 0.00 C ATOM 1293 OD1 ASN B 107 8.425 9.737 2.038 1.00 0.00 O ATOM 1294 ND2 ASN B 107 10.472 10.516 1.576 1.00 0.00 N ATOM 0 H ASN B 107 9.601 6.816 -1.355 1.00 0.00 H new ATOM 0 HA ASN B 107 7.670 7.809 0.418 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.148 7.732 0.778 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.356 8.981 -0.434 1.00 0.00 H new ATOM 0 HD21 ASN B 107 10.391 11.255 2.274 1.00 0.00 H new ATOM 0 HD22 ASN B 107 11.324 10.429 1.021 1.00 0.00 H new ATOM 1301 N ARG B 108 8.095 9.601 -2.296 1.00 0.00 N ATOM 1302 CA ARG B 108 7.573 10.720 -3.070 1.00 0.00 C ATOM 1303 C ARG B 108 6.196 10.405 -3.655 1.00 0.00 C ATOM 1304 O ARG B 108 5.255 11.182 -3.503 1.00 0.00 O ATOM 1305 CB ARG B 108 8.549 11.078 -4.191 1.00 0.00 C ATOM 1306 CG ARG B 108 9.858 11.667 -3.688 1.00 0.00 C ATOM 1307 CD ARG B 108 10.784 12.052 -4.832 1.00 0.00 C ATOM 1308 NE ARG B 108 11.290 10.890 -5.568 1.00 0.00 N ATOM 1309 CZ ARG B 108 11.339 10.816 -6.902 1.00 0.00 C ATOM 1310 NH1 ARG B 108 10.839 11.793 -7.646 1.00 0.00 N ATOM 1311 NH2 ARG B 108 11.883 9.761 -7.494 1.00 0.00 N ATOM 0 H ARG B 108 8.763 9.018 -2.800 1.00 0.00 H new ATOM 0 HA ARG B 108 7.463 11.571 -2.398 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.763 10.183 -4.776 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.073 11.792 -4.863 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.650 12.546 -3.078 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.358 10.943 -3.044 1.00 0.00 H new ATOM 0 HD2 ARG B 108 10.251 12.708 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG B 108 11.626 12.621 -4.437 1.00 0.00 H new ATOM 0 HE ARG B 108 11.625 10.090 -5.031 1.00 0.00 H new ATOM 0 HH11 ARG B 108 10.414 12.607 -7.201 1.00 0.00 H new ATOM 0 HH12 ARG B 108 10.879 11.731 -8.663 1.00 0.00 H new ATOM 0 HH21 ARG B 108 12.266 9.002 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG B 108 11.918 9.709 -8.512 1.00 0.00 H new ATOM 1325 N VAL B 109 6.093 9.263 -4.321 1.00 0.00 N ATOM 1326 CA VAL B 109 4.854 8.839 -4.969 1.00 0.00 C ATOM 1327 C VAL B 109 3.721 8.697 -3.966 1.00 0.00 C ATOM 1328 O VAL B 109 2.638 9.246 -4.158 1.00 0.00 O ATOM 1329 CB VAL B 109 5.037 7.494 -5.701 1.00 0.00 C ATOM 1330 CG1 VAL B 109 3.735 7.044 -6.351 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.149 7.595 -6.733 1.00 0.00 C ATOM 0 H VAL B 109 6.863 8.603 -4.429 1.00 0.00 H new ATOM 0 HA VAL B 109 4.600 9.615 -5.691 1.00 0.00 H new ATOM 0 HB VAL B 109 5.320 6.742 -4.964 1.00 0.00 H new ATOM 0 HG11 VAL B 109 3.892 6.093 -6.860 1.00 0.00 H new ATOM 0 HG12 VAL B 109 2.969 6.923 -5.585 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.411 7.793 -7.073 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.264 6.637 -7.239 1.00 0.00 H new ATOM 0 HG22 VAL B 109 5.898 8.364 -7.464 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.083 7.857 -6.237 1.00 0.00 H new ATOM 1341 N TYR B 110 3.982 7.969 -2.892 1.00 0.00 N ATOM 1342 CA TYR B 110 2.970 7.717 -1.877 1.00 0.00 C ATOM 1343 C TYR B 110 2.578 9.016 -1.181 1.00 0.00 C ATOM 1344 O TYR B 110 1.459 9.162 -0.689 1.00 0.00 O ATOM 1345 CB TYR B 110 3.472 6.682 -0.871 1.00 0.00 C ATOM 1346 CG TYR B 110 3.509 5.264 -1.409 1.00 0.00 C ATOM 1347 CD1 TYR B 110 3.096 4.198 -0.623 1.00 0.00 C ATOM 1348 CD2 TYR B 110 3.946 4.993 -2.699 1.00 0.00 C ATOM 1349 CE1 TYR B 110 3.118 2.905 -1.105 1.00 0.00 C ATOM 1350 CE2 TYR B 110 3.971 3.704 -3.186 1.00 0.00 C ATOM 1351 CZ TYR B 110 3.557 2.665 -2.388 1.00 0.00 C ATOM 1352 OH TYR B 110 3.585 1.378 -2.874 1.00 0.00 O ATOM 0 H TYR B 110 4.888 7.541 -2.700 1.00 0.00 H new ATOM 0 HA TYR B 110 2.081 7.314 -2.361 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.474 6.963 -0.546 1.00 0.00 H new ATOM 0 HB3 TYR B 110 2.832 6.708 0.011 1.00 0.00 H new ATOM 0 HD1 TYR B 110 2.751 4.383 0.384 1.00 0.00 H new ATOM 0 HD2 TYR B 110 4.272 5.806 -3.331 1.00 0.00 H new ATOM 0 HE1 TYR B 110 2.793 2.086 -0.480 1.00 0.00 H new ATOM 0 HE2 TYR B 110 4.315 3.511 -4.191 1.00 0.00 H new ATOM 0 HH TYR B 110 4.486 1.171 -3.200 1.00 0.00 H new ATOM 1362 N LYS B 111 3.505 9.967 -1.164 1.00 0.00 N ATOM 1363 CA LYS B 111 3.238 11.292 -0.625 1.00 0.00 C ATOM 1364 C LYS B 111 2.219 12.002 -1.509 1.00 0.00 C ATOM 1365 O LYS B 111 1.298 12.650 -1.015 1.00 0.00 O ATOM 1366 CB LYS B 111 4.550 12.086 -0.537 1.00 0.00 C ATOM 1367 CG LYS B 111 4.464 13.401 0.231 1.00 0.00 C ATOM 1368 CD LYS B 111 3.889 14.526 -0.614 1.00 0.00 C ATOM 1369 CE LYS B 111 3.953 15.859 0.113 1.00 0.00 C ATOM 1370 NZ LYS B 111 5.353 16.310 0.320 1.00 0.00 N ATOM 0 H LYS B 111 4.453 9.842 -1.520 1.00 0.00 H new ATOM 0 HA LYS B 111 2.823 11.211 0.380 1.00 0.00 H new ATOM 0 HB2 LYS B 111 5.305 11.457 -0.066 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.897 12.297 -1.549 1.00 0.00 H new ATOM 0 HG2 LYS B 111 3.844 13.262 1.117 1.00 0.00 H new ATOM 0 HG3 LYS B 111 5.458 13.682 0.578 1.00 0.00 H new ATOM 0 HD2 LYS B 111 4.440 14.595 -1.552 1.00 0.00 H new ATOM 0 HD3 LYS B 111 2.854 14.299 -0.868 1.00 0.00 H new ATOM 0 HE2 LYS B 111 3.410 16.611 -0.459 1.00 0.00 H new ATOM 0 HE3 LYS B 111 3.454 15.771 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 5.358 17.317 0.581 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 5.788 15.752 1.082 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 5.894 16.177 -0.558 1.00 0.00 H new ATOM 1384 N LYS B 112 2.385 11.851 -2.820 1.00 0.00 N ATOM 1385 CA LYS B 112 1.470 12.435 -3.790 1.00 0.00 C ATOM 1386 C LYS B 112 0.056 11.910 -3.578 1.00 0.00 C ATOM 1387 O LYS B 112 -0.919 12.655 -3.704 1.00 0.00 O ATOM 1388 CB LYS B 112 1.931 12.109 -5.208 1.00 0.00 C ATOM 1389 CG LYS B 112 3.283 12.676 -5.559 1.00 0.00 C ATOM 1390 CD LYS B 112 3.788 12.061 -6.844 1.00 0.00 C ATOM 1391 CE LYS B 112 5.265 12.312 -7.026 1.00 0.00 C ATOM 1392 NZ LYS B 112 5.773 11.751 -8.303 1.00 0.00 N ATOM 0 H LYS B 112 3.153 11.324 -3.236 1.00 0.00 H new ATOM 0 HA LYS B 112 1.467 13.516 -3.651 1.00 0.00 H new ATOM 0 HB2 LYS B 112 1.960 11.026 -5.330 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.194 12.490 -5.915 1.00 0.00 H new ATOM 0 HG2 LYS B 112 3.215 13.758 -5.667 1.00 0.00 H new ATOM 0 HG3 LYS B 112 3.989 12.480 -4.752 1.00 0.00 H new ATOM 0 HD2 LYS B 112 3.597 10.988 -6.836 1.00 0.00 H new ATOM 0 HD3 LYS B 112 3.239 12.476 -7.689 1.00 0.00 H new ATOM 0 HE2 LYS B 112 5.456 13.385 -7.000 1.00 0.00 H new ATOM 0 HE3 LYS B 112 5.813 11.871 -6.193 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 6.791 11.946 -8.387 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 5.615 10.723 -8.318 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 5.269 12.190 -9.100 1.00 0.00 H new ATOM 1406 N GLU B 113 -0.051 10.623 -3.254 1.00 0.00 N ATOM 1407 CA GLU B 113 -1.344 10.012 -2.984 1.00 0.00 C ATOM 1408 C GLU B 113 -2.001 10.701 -1.801 1.00 0.00 C ATOM 1409 O GLU B 113 -3.148 11.132 -1.880 1.00 0.00 O ATOM 1410 CB GLU B 113 -1.201 8.521 -2.680 1.00 0.00 C ATOM 1411 CG GLU B 113 -0.304 7.777 -3.653 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.563 6.287 -3.651 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -1.601 5.868 -4.210 1.00 0.00 O ATOM 1414 OE2 GLU B 113 0.260 5.528 -3.104 1.00 0.00 O ATOM 0 H GLU B 113 0.742 9.987 -3.173 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.962 10.127 -3.875 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.804 8.402 -1.672 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -2.190 8.062 -2.689 1.00 0.00 H new ATOM 0 HG2 GLU B 113 -0.459 8.169 -4.658 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.739 7.962 -3.396 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.249 10.818 -0.714 1.00 0.00 N ATOM 1422 CA ILE B 114 -1.731 11.438 0.508 1.00 0.00 C ATOM 1423 C ILE B 114 -2.218 12.869 0.284 1.00 0.00 C ATOM 1424 O ILE B 114 -3.107 13.335 0.985 1.00 0.00 O ATOM 1425 CB ILE B 114 -0.634 11.404 1.584 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.317 9.949 1.915 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -1.054 12.169 2.830 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.799 9.778 2.908 1.00 0.00 C ATOM 0 H ILE B 114 -0.287 10.484 -0.657 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.591 10.861 0.848 1.00 0.00 H new ATOM 0 HB ILE B 114 0.260 11.894 1.200 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.215 9.472 2.307 1.00 0.00 H new ATOM 0 HG13 ILE B 114 -0.055 9.426 0.995 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -0.255 12.125 3.571 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -1.250 13.209 2.570 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -1.958 11.722 3.244 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.964 8.716 3.091 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.711 10.224 2.511 1.00 0.00 H new ATOM 0 HD13 ILE B 114 0.532 10.270 3.843 1.00 0.00 H new ATOM 1440 N GLN B 115 -1.652 13.564 -0.693 1.00 0.00 N ATOM 1441 CA GLN B 115 -2.100 14.914 -1.010 1.00 0.00 C ATOM 1442 C GLN B 115 -3.494 14.876 -1.623 1.00 0.00 C ATOM 1443 O GLN B 115 -4.358 15.688 -1.287 1.00 0.00 O ATOM 1444 CB GLN B 115 -1.124 15.587 -1.961 1.00 0.00 C ATOM 1445 CG GLN B 115 0.306 15.498 -1.484 1.00 0.00 C ATOM 1446 CD GLN B 115 1.247 16.360 -2.298 1.00 0.00 C ATOM 1447 OE1 GLN B 115 1.815 15.909 -3.294 1.00 0.00 O ATOM 1448 NE2 GLN B 115 1.419 17.603 -1.882 1.00 0.00 N ATOM 0 H GLN B 115 -0.889 13.220 -1.275 1.00 0.00 H new ATOM 0 HA GLN B 115 -2.139 15.493 -0.087 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -1.204 15.125 -2.945 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -1.400 16.635 -2.077 1.00 0.00 H new ATOM 0 HG2 GLN B 115 0.355 15.801 -0.438 1.00 0.00 H new ATOM 0 HG3 GLN B 115 0.637 14.461 -1.532 1.00 0.00 H new ATOM 0 HE21 GLN B 115 0.929 17.935 -1.052 1.00 0.00 H new ATOM 0 HE22 GLN B 115 2.042 18.230 -2.391 1.00 0.00 H new ATOM 1457 N ALA B 116 -3.702 13.922 -2.518 1.00 0.00 N ATOM 1458 CA ALA B 116 -5.025 13.682 -3.081 1.00 0.00 C ATOM 1459 C ALA B 116 -5.983 13.273 -1.974 1.00 0.00 C ATOM 1460 O ALA B 116 -7.081 13.817 -1.838 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.963 12.595 -4.142 1.00 0.00 C ATOM 0 H ALA B 116 -2.973 13.301 -2.871 1.00 0.00 H new ATOM 0 HA ALA B 116 -5.381 14.600 -3.548 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.959 12.429 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -4.289 12.904 -4.941 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -4.596 11.671 -3.695 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.528 12.326 -1.167 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.302 11.815 -0.049 1.00 0.00 C ATOM 1469 C LEU B 117 -6.573 12.920 0.966 1.00 0.00 C ATOM 1470 O LEU B 117 -7.571 12.887 1.664 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.554 10.656 0.618 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.098 9.544 -0.335 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -4.221 8.538 0.383 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -6.287 8.841 -0.964 1.00 0.00 C ATOM 0 H LEU B 117 -4.611 11.891 -1.270 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.259 11.452 -0.425 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.679 11.055 1.131 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.198 10.219 1.381 1.00 0.00 H new ATOM 0 HG LEU B 117 -4.514 10.012 -1.127 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -3.912 7.761 -0.316 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -3.339 9.041 0.779 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.780 8.087 1.203 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -5.934 8.058 -1.635 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -6.903 8.398 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -6.879 9.562 -1.528 1.00 0.00 H new ATOM 1486 N ASP B 118 -5.680 13.902 1.024 1.00 0.00 N ATOM 1487 CA ASP B 118 -5.800 15.032 1.949 1.00 0.00 C ATOM 1488 C ASP B 118 -7.085 15.816 1.705 1.00 0.00 C ATOM 1489 O ASP B 118 -7.705 16.323 2.643 1.00 0.00 O ATOM 1490 CB ASP B 118 -4.579 15.945 1.815 1.00 0.00 C ATOM 1491 CG ASP B 118 -4.732 17.266 2.544 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -5.126 18.261 1.900 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -4.436 17.325 3.754 1.00 0.00 O ATOM 0 H ASP B 118 -4.850 13.940 0.432 1.00 0.00 H new ATOM 0 HA ASP B 118 -5.843 14.640 2.965 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -3.702 15.425 2.200 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -4.395 16.141 0.759 1.00 0.00 H new ATOM 1498 N ALA B 119 -7.489 15.908 0.445 1.00 0.00 N ATOM 1499 CA ALA B 119 -8.765 16.525 0.101 1.00 0.00 C ATOM 1500 C ALA B 119 -9.909 15.698 0.675 1.00 0.00 C ATOM 1501 O ALA B 119 -10.910 16.225 1.173 1.00 0.00 O ATOM 1502 CB ALA B 119 -8.903 16.649 -1.407 1.00 0.00 C ATOM 0 H ALA B 119 -6.955 15.565 -0.353 1.00 0.00 H new ATOM 0 HA ALA B 119 -8.803 17.526 0.531 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -9.860 17.111 -1.648 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -8.094 17.266 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -8.854 15.659 -1.859 1.00 0.00 H new ATOM 1508 N GLU B 120 -9.747 14.392 0.614 1.00 0.00 N ATOM 1509 CA GLU B 120 -10.703 13.478 1.202 1.00 0.00 C ATOM 1510 C GLU B 120 -10.585 13.497 2.727 1.00 0.00 C ATOM 1511 O GLU B 120 -11.539 13.219 3.435 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.510 12.069 0.657 1.00 0.00 C ATOM 1513 CG GLU B 120 -11.082 11.838 -0.739 1.00 0.00 C ATOM 1514 CD GLU B 120 -10.542 12.774 -1.799 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -11.120 13.870 -1.979 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -9.563 12.409 -2.479 1.00 0.00 O ATOM 0 H GLU B 120 -8.955 13.938 0.159 1.00 0.00 H new ATOM 0 HA GLU B 120 -11.707 13.805 0.931 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.443 11.845 0.639 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -10.973 11.362 1.345 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.874 10.811 -1.038 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -12.166 11.944 -0.696 1.00 0.00 H new ATOM 1523 N ILE B 121 -9.409 13.812 3.238 1.00 0.00 N ATOM 1524 CA ILE B 121 -9.249 14.021 4.667 1.00 0.00 C ATOM 1525 C ILE B 121 -10.191 15.127 5.136 1.00 0.00 C ATOM 1526 O ILE B 121 -10.657 15.113 6.267 1.00 0.00 O ATOM 1527 CB ILE B 121 -7.775 14.337 5.048 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -7.061 13.064 5.513 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -7.679 15.411 6.124 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -6.965 11.985 4.459 1.00 0.00 C ATOM 0 H ILE B 121 -8.556 13.928 2.691 1.00 0.00 H new ATOM 0 HA ILE B 121 -9.510 13.094 5.177 1.00 0.00 H new ATOM 0 HB ILE B 121 -7.285 14.722 4.154 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -6.055 13.325 5.842 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -7.586 12.663 6.380 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -6.631 15.599 6.358 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -8.141 16.330 5.763 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -8.197 15.074 7.022 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -6.446 11.119 4.871 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -7.967 11.692 4.146 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -6.413 12.364 3.599 1.00 0.00 H new ATOM 1542 N ARG B 122 -10.502 16.060 4.240 1.00 0.00 N ATOM 1543 CA ARG B 122 -11.432 17.133 4.555 1.00 0.00 C ATOM 1544 C ARG B 122 -12.823 16.572 4.851 1.00 0.00 C ATOM 1545 O ARG B 122 -13.466 16.975 5.821 1.00 0.00 O ATOM 1546 CB ARG B 122 -11.510 18.136 3.405 1.00 0.00 C ATOM 1547 CG ARG B 122 -12.199 19.433 3.783 1.00 0.00 C ATOM 1548 CD ARG B 122 -11.429 20.161 4.870 1.00 0.00 C ATOM 1549 NE ARG B 122 -11.992 21.472 5.169 1.00 0.00 N ATOM 1550 CZ ARG B 122 -11.711 22.162 6.271 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -10.895 21.653 7.192 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -12.250 23.360 6.449 1.00 0.00 N ATOM 0 H ARG B 122 -10.123 16.092 3.293 1.00 0.00 H new ATOM 0 HA ARG B 122 -11.064 17.646 5.443 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -10.501 18.357 3.057 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -12.043 17.680 2.570 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -12.287 20.072 2.904 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -13.212 19.224 4.127 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -11.425 19.555 5.776 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -10.391 20.277 4.560 1.00 0.00 H new ATOM 0 HE ARG B 122 -12.638 21.883 4.495 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -10.483 20.730 7.054 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -10.682 22.186 8.035 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -12.876 23.748 5.743 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -12.039 23.894 7.292 1.00 0.00 H new ATOM 1566 N LYS B 123 -13.285 15.638 4.016 1.00 0.00 N ATOM 1567 CA LYS B 123 -14.579 14.989 4.255 1.00 0.00 C ATOM 1568 C LYS B 123 -14.521 14.194 5.557 1.00 0.00 C ATOM 1569 O LYS B 123 -15.477 14.165 6.336 1.00 0.00 O ATOM 1570 CB LYS B 123 -14.980 14.085 3.072 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.202 12.780 2.972 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.951 12.374 1.525 1.00 0.00 C ATOM 1573 CE LYS B 123 -15.231 12.041 0.798 1.00 0.00 C ATOM 1574 NZ LYS B 123 -15.021 11.919 -0.671 1.00 0.00 N ATOM 0 H LYS B 123 -12.793 15.317 3.182 1.00 0.00 H new ATOM 0 HA LYS B 123 -15.344 15.760 4.345 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.042 13.853 3.154 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.846 14.643 2.145 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -13.248 12.886 3.489 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -14.754 11.989 3.480 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.440 13.184 1.005 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -13.286 11.511 1.501 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.636 11.106 1.186 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -15.972 12.815 0.995 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -15.924 11.690 -1.133 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -14.659 12.819 -1.046 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -14.333 11.163 -0.862 1.00 0.00 H new ATOM 1588 N LEU B 124 -13.372 13.573 5.794 1.00 0.00 N ATOM 1589 CA LEU B 124 -13.119 12.874 7.039 1.00 0.00 C ATOM 1590 C LEU B 124 -13.231 13.830 8.218 1.00 0.00 C ATOM 1591 O LEU B 124 -13.920 13.534 9.188 1.00 0.00 O ATOM 1592 CB LEU B 124 -11.734 12.225 7.021 1.00 0.00 C ATOM 1593 CG LEU B 124 -11.587 11.014 6.101 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -10.157 10.496 6.132 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -12.548 9.920 6.518 1.00 0.00 C ATOM 0 H LEU B 124 -12.597 13.542 5.131 1.00 0.00 H new ATOM 0 HA LEU B 124 -13.869 12.091 7.148 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -11.003 12.977 6.723 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -11.481 11.921 8.037 1.00 0.00 H new ATOM 0 HG LEU B 124 -11.825 11.321 5.082 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -10.068 9.633 5.472 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -9.478 11.281 5.797 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -9.898 10.202 7.149 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -12.433 9.063 5.855 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -12.332 9.617 7.543 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -13.571 10.292 6.457 1.00 0.00 H new