USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 453 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 HIS : no HD1:sc= -0.341 K(o=0.92,f=-2.4) USER MOD Set 1.2: A 49 TYR OH : rot 81:sc= 1.26 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.28 X(o=-0.28,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.573 USER MOD Single : A 29 SER OG : rot 180:sc= -0.982 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 68:sc= 1.38 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 0:sc= -1.11 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -116:sc= -2.95 (180deg=-5.37!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -174:sc= -0.204 (180deg=-0.235) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 HIS :FLIP no HD1:sc= -0.176 F(o=-1.4,f=-0.18) USER MOD Single : A 68 LYS NZ :NH3+ -175:sc= -0.0804 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -4.613 -9.572 0.348 1.00 0.00 N ATOM 225 CA TYR A 13 -3.583 -8.617 -0.042 1.00 0.00 C ATOM 226 C TYR A 13 -3.422 -8.579 -1.558 1.00 0.00 C ATOM 227 O TYR A 13 -4.111 -9.294 -2.286 1.00 0.00 O ATOM 228 CB TYR A 13 -2.247 -8.970 0.618 1.00 0.00 C ATOM 229 CG TYR A 13 -1.972 -10.456 0.688 1.00 0.00 C ATOM 230 CD1 TYR A 13 -2.053 -11.253 -0.448 1.00 0.00 C ATOM 231 CD2 TYR A 13 -1.634 -11.062 1.891 1.00 0.00 C ATOM 232 CE1 TYR A 13 -1.803 -12.610 -0.386 1.00 0.00 C ATOM 233 CE2 TYR A 13 -1.383 -12.419 1.960 1.00 0.00 C ATOM 234 CZ TYR A 13 -1.469 -13.189 0.818 1.00 0.00 C ATOM 235 OH TYR A 13 -1.219 -14.540 0.884 1.00 0.00 O ATOM 0 HA TYR A 13 -3.895 -7.629 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.441 -8.487 0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.232 -8.560 1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.316 -10.804 -1.394 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.566 -10.463 2.787 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.869 -13.215 -1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.121 -12.875 2.903 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.997 -14.787 1.806 1.00 0.00 H new ATOM 245 N GLY A 14 -2.507 -7.739 -2.030 1.00 0.00 N ATOM 246 CA GLY A 14 -2.273 -7.624 -3.457 1.00 0.00 C ATOM 247 C GLY A 14 -0.802 -7.491 -3.796 1.00 0.00 C ATOM 248 O GLY A 14 0.030 -7.284 -2.912 1.00 0.00 O ATOM 0 H GLY A 14 -1.924 -7.136 -1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.681 -8.501 -3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.811 -6.757 -3.841 1.00 0.00 H new ATOM 252 N VAL A 15 -0.480 -7.608 -5.079 1.00 0.00 N ATOM 253 CA VAL A 15 0.899 -7.497 -5.535 1.00 0.00 C ATOM 254 C VAL A 15 1.225 -6.066 -5.942 1.00 0.00 C ATOM 255 O VAL A 15 0.377 -5.353 -6.477 1.00 0.00 O ATOM 256 CB VAL A 15 1.177 -8.435 -6.724 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.655 -8.420 -7.086 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.713 -9.848 -6.410 1.00 0.00 C ATOM 0 H VAL A 15 -1.157 -7.780 -5.822 1.00 0.00 H new ATOM 0 HA VAL A 15 1.534 -7.790 -4.699 1.00 0.00 H new ATOM 0 HB VAL A 15 0.613 -8.074 -7.584 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.830 -9.089 -7.928 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.952 -7.408 -7.359 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.243 -8.752 -6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.918 -10.496 -7.262 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.246 -10.220 -5.535 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.358 -9.843 -6.207 1.00 0.00 H new ATOM 268 N ALA A 16 2.460 -5.650 -5.681 1.00 0.00 N ATOM 269 CA ALA A 16 2.898 -4.303 -6.020 1.00 0.00 C ATOM 270 C ALA A 16 4.119 -4.333 -6.931 1.00 0.00 C ATOM 271 O ALA A 16 5.235 -4.583 -6.476 1.00 0.00 O ATOM 272 CB ALA A 16 3.207 -3.518 -4.754 1.00 0.00 C ATOM 0 H ALA A 16 3.174 -6.227 -5.236 1.00 0.00 H new ATOM 0 HA ALA A 16 2.088 -3.810 -6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.533 -2.513 -5.020 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.311 -3.457 -4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.998 -4.021 -4.198 1.00 0.00 H new ATOM 278 N PHE A 17 3.907 -4.070 -8.215 1.00 0.00 N ATOM 279 CA PHE A 17 5.007 -4.064 -9.175 1.00 0.00 C ATOM 280 C PHE A 17 5.566 -2.657 -9.338 1.00 0.00 C ATOM 281 O PHE A 17 5.091 -1.878 -10.164 1.00 0.00 O ATOM 282 CB PHE A 17 4.556 -4.605 -10.537 1.00 0.00 C ATOM 283 CG PHE A 17 3.116 -4.328 -10.866 1.00 0.00 C ATOM 284 CD1 PHE A 17 2.736 -3.116 -11.420 1.00 0.00 C ATOM 285 CD2 PHE A 17 2.141 -5.282 -10.621 1.00 0.00 C ATOM 286 CE1 PHE A 17 1.412 -2.860 -11.722 1.00 0.00 C ATOM 287 CE2 PHE A 17 0.816 -5.032 -10.920 1.00 0.00 C ATOM 288 CZ PHE A 17 0.451 -3.820 -11.473 1.00 0.00 C ATOM 0 H PHE A 17 2.992 -3.860 -8.614 1.00 0.00 H new ATOM 0 HA PHE A 17 5.789 -4.716 -8.787 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.184 -4.170 -11.314 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.721 -5.682 -10.560 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.484 -2.362 -11.618 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.421 -6.232 -10.191 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.129 -1.911 -12.152 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.066 -5.783 -10.722 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.584 -3.623 -11.710 1.00 0.00 H new ATOM 298 N TYR A 18 6.586 -2.341 -8.547 1.00 0.00 N ATOM 299 CA TYR A 18 7.218 -1.031 -8.606 1.00 0.00 C ATOM 300 C TYR A 18 8.603 -1.066 -7.964 1.00 0.00 C ATOM 301 O TYR A 18 8.946 -2.014 -7.258 1.00 0.00 O ATOM 302 CB TYR A 18 6.346 0.018 -7.914 1.00 0.00 C ATOM 303 CG TYR A 18 6.643 1.429 -8.364 1.00 0.00 C ATOM 304 CD1 TYR A 18 6.090 1.938 -9.532 1.00 0.00 C ATOM 305 CD2 TYR A 18 7.487 2.250 -7.626 1.00 0.00 C ATOM 306 CE1 TYR A 18 6.372 3.224 -9.952 1.00 0.00 C ATOM 307 CE2 TYR A 18 7.770 3.537 -8.038 1.00 0.00 C ATOM 308 CZ TYR A 18 7.212 4.019 -9.202 1.00 0.00 C ATOM 309 OH TYR A 18 7.493 5.300 -9.616 1.00 0.00 O ATOM 0 H TYR A 18 6.991 -2.975 -7.858 1.00 0.00 H new ATOM 0 HA TYR A 18 7.330 -0.759 -9.655 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.297 -0.205 -8.108 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.492 -0.051 -6.836 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.429 1.319 -10.121 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.929 1.875 -6.715 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.936 3.605 -10.864 1.00 0.00 H new ATOM 0 HE2 TYR A 18 8.426 4.163 -7.451 1.00 0.00 H new ATOM 0 HH TYR A 18 8.100 5.725 -8.975 1.00 0.00 H new ATOM 319 N ASN A 19 9.388 -0.025 -8.207 1.00 0.00 N ATOM 320 CA ASN A 19 10.731 0.069 -7.647 1.00 0.00 C ATOM 321 C ASN A 19 10.814 1.223 -6.650 1.00 0.00 C ATOM 322 O ASN A 19 11.691 2.083 -6.748 1.00 0.00 O ATOM 323 CB ASN A 19 11.762 0.263 -8.762 1.00 0.00 C ATOM 324 CG ASN A 19 11.821 -0.922 -9.707 1.00 0.00 C ATOM 325 OD1 ASN A 19 11.738 -0.763 -10.925 1.00 0.00 O ATOM 326 ND2 ASN A 19 11.966 -2.117 -9.149 1.00 0.00 N ATOM 0 H ASN A 19 9.118 0.768 -8.789 1.00 0.00 H new ATOM 0 HA ASN A 19 10.951 -0.862 -7.124 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.518 1.163 -9.327 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.746 0.421 -8.320 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.013 -2.951 -9.734 1.00 0.00 H new ATOM 0 HD22 ASN A 19 12.031 -2.202 -8.135 1.00 0.00 H new ATOM 333 N TYR A 20 9.891 1.237 -5.694 1.00 0.00 N ATOM 334 CA TYR A 20 9.851 2.284 -4.679 1.00 0.00 C ATOM 335 C TYR A 20 10.902 2.043 -3.600 1.00 0.00 C ATOM 336 O TYR A 20 11.157 0.902 -3.212 1.00 0.00 O ATOM 337 CB TYR A 20 8.459 2.355 -4.047 1.00 0.00 C ATOM 338 CG TYR A 20 8.139 3.696 -3.426 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.810 4.136 -2.293 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.160 4.520 -3.971 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.519 5.360 -1.720 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.863 5.745 -3.403 1.00 0.00 C ATOM 343 CZ TYR A 20 7.545 6.160 -2.280 1.00 0.00 C ATOM 344 OH TYR A 20 7.251 7.378 -1.712 1.00 0.00 O ATOM 0 H TYR A 20 9.159 0.533 -5.601 1.00 0.00 H new ATOM 0 HA TYR A 20 10.072 3.234 -5.165 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.712 2.130 -4.809 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.377 1.582 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.572 3.511 -1.852 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.624 4.198 -4.851 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.051 5.688 -0.839 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.100 6.374 -3.838 1.00 0.00 H new ATOM 0 HH TYR A 20 6.543 7.817 -2.228 1.00 0.00 H new ATOM 354 N ASP A 21 11.507 3.124 -3.120 1.00 0.00 N ATOM 355 CA ASP A 21 12.530 3.034 -2.085 1.00 0.00 C ATOM 356 C ASP A 21 12.359 4.148 -1.057 1.00 0.00 C ATOM 357 O ASP A 21 12.969 5.211 -1.169 1.00 0.00 O ATOM 358 CB ASP A 21 13.924 3.109 -2.707 1.00 0.00 C ATOM 359 CG ASP A 21 14.112 2.104 -3.827 1.00 0.00 C ATOM 360 OD1 ASP A 21 13.995 0.890 -3.561 1.00 0.00 O ATOM 361 OD2 ASP A 21 14.377 2.533 -4.971 1.00 0.00 O ATOM 0 H ASP A 21 11.306 4.074 -3.432 1.00 0.00 H new ATOM 0 HA ASP A 21 12.418 2.075 -1.580 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.093 4.114 -3.092 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.673 2.933 -1.935 1.00 0.00 H new ATOM 366 N ALA A 22 11.524 3.896 -0.053 1.00 0.00 N ATOM 367 CA ALA A 22 11.270 4.877 0.995 1.00 0.00 C ATOM 368 C ALA A 22 12.560 5.265 1.710 1.00 0.00 C ATOM 369 O ALA A 22 13.489 4.465 1.813 1.00 0.00 O ATOM 370 CB ALA A 22 10.256 4.337 1.992 1.00 0.00 C ATOM 0 H ALA A 22 11.012 3.020 0.056 1.00 0.00 H new ATOM 0 HA ALA A 22 10.861 5.772 0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.077 5.081 2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.321 4.118 1.477 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.643 3.425 2.446 1.00 0.00 H new ATOM 376 N ARG A 23 12.608 6.498 2.203 1.00 0.00 N ATOM 377 CA ARG A 23 13.781 6.993 2.912 1.00 0.00 C ATOM 378 C ARG A 23 13.508 7.114 4.409 1.00 0.00 C ATOM 379 O ARG A 23 14.436 7.138 5.218 1.00 0.00 O ATOM 380 CB ARG A 23 14.207 8.351 2.347 1.00 0.00 C ATOM 381 CG ARG A 23 15.242 8.250 1.238 1.00 0.00 C ATOM 382 CD ARG A 23 16.587 7.785 1.770 1.00 0.00 C ATOM 383 NE ARG A 23 17.556 7.571 0.698 1.00 0.00 N ATOM 384 CZ ARG A 23 18.825 7.224 0.903 1.00 0.00 C ATOM 385 NH1 ARG A 23 19.282 7.051 2.136 1.00 0.00 N ATOM 386 NH2 ARG A 23 19.639 7.051 -0.130 1.00 0.00 N ATOM 0 H ARG A 23 11.847 7.173 2.124 1.00 0.00 H new ATOM 0 HA ARG A 23 14.589 6.276 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.327 8.869 1.965 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.611 8.961 3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.892 7.555 0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 23 15.356 9.221 0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.977 8.526 2.468 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.455 6.859 2.329 1.00 0.00 H new ATOM 0 HE ARG A 23 17.242 7.695 -0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.660 7.184 2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.255 6.785 2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.293 7.184 -1.080 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.611 6.785 0.026 1.00 0.00 H new ATOM 400 N GLY A 24 12.230 7.189 4.774 1.00 0.00 N ATOM 401 CA GLY A 24 11.865 7.307 6.173 1.00 0.00 C ATOM 402 C GLY A 24 10.724 6.383 6.555 1.00 0.00 C ATOM 403 O GLY A 24 10.248 5.601 5.732 1.00 0.00 O ATOM 0 H GLY A 24 11.443 7.170 4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.733 7.082 6.792 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.581 8.338 6.385 1.00 0.00 H new ATOM 407 N ALA A 25 10.284 6.476 7.805 1.00 0.00 N ATOM 408 CA ALA A 25 9.193 5.643 8.295 1.00 0.00 C ATOM 409 C ALA A 25 7.867 6.039 7.653 1.00 0.00 C ATOM 410 O ALA A 25 6.957 5.219 7.530 1.00 0.00 O ATOM 411 CB ALA A 25 9.096 5.737 9.810 1.00 0.00 C ATOM 0 H ALA A 25 10.666 7.120 8.497 1.00 0.00 H new ATOM 0 HA ALA A 25 9.406 4.610 8.019 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.277 5.110 10.162 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.031 5.397 10.256 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.911 6.771 10.099 1.00 0.00 H new ATOM 417 N ASP A 26 7.761 7.302 7.246 1.00 0.00 N ATOM 418 CA ASP A 26 6.544 7.805 6.617 1.00 0.00 C ATOM 419 C ASP A 26 6.176 6.970 5.394 1.00 0.00 C ATOM 420 O ASP A 26 5.000 6.826 5.060 1.00 0.00 O ATOM 421 CB ASP A 26 6.722 9.270 6.215 1.00 0.00 C ATOM 422 CG ASP A 26 5.481 10.098 6.486 1.00 0.00 C ATOM 423 OD1 ASP A 26 4.729 9.752 7.421 1.00 0.00 O ATOM 424 OD2 ASP A 26 5.262 11.092 5.764 1.00 0.00 O ATOM 0 H ASP A 26 8.503 7.995 7.341 1.00 0.00 H new ATOM 0 HA ASP A 26 5.733 7.730 7.341 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.565 9.694 6.761 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.968 9.326 5.155 1.00 0.00 H new ATOM 429 N GLU A 27 7.188 6.421 4.731 1.00 0.00 N ATOM 430 CA GLU A 27 6.972 5.599 3.547 1.00 0.00 C ATOM 431 C GLU A 27 7.559 4.205 3.738 1.00 0.00 C ATOM 432 O GLU A 27 8.219 3.932 4.741 1.00 0.00 O ATOM 433 CB GLU A 27 7.597 6.265 2.317 1.00 0.00 C ATOM 434 CG GLU A 27 6.639 7.173 1.564 1.00 0.00 C ATOM 435 CD GLU A 27 6.937 8.644 1.783 1.00 0.00 C ATOM 436 OE1 GLU A 27 8.131 9.006 1.831 1.00 0.00 O ATOM 437 OE2 GLU A 27 5.976 9.432 1.906 1.00 0.00 O ATOM 0 H GLU A 27 8.167 6.531 4.994 1.00 0.00 H new ATOM 0 HA GLU A 27 5.897 5.503 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.464 6.846 2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.959 5.491 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.694 6.950 0.499 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.618 6.962 1.882 1.00 0.00 H new ATOM 444 N LEU A 28 7.315 3.327 2.770 1.00 0.00 N ATOM 445 CA LEU A 28 7.820 1.961 2.833 1.00 0.00 C ATOM 446 C LEU A 28 8.360 1.518 1.478 1.00 0.00 C ATOM 447 O LEU A 28 7.739 1.759 0.442 1.00 0.00 O ATOM 448 CB LEU A 28 6.717 1.007 3.295 1.00 0.00 C ATOM 449 CG LEU A 28 7.105 -0.472 3.321 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.481 -1.168 4.519 1.00 0.00 C ATOM 451 CD2 LEU A 28 6.684 -1.154 2.027 1.00 0.00 C ATOM 0 H LEU A 28 6.771 3.538 1.933 1.00 0.00 H new ATOM 0 HA LEU A 28 8.637 1.935 3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.400 1.301 4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.855 1.129 2.639 1.00 0.00 H new ATOM 0 HG LEU A 28 8.189 -0.542 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.769 -2.219 4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.830 -0.695 5.437 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.395 -1.089 4.461 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.967 -2.206 2.061 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.604 -1.073 1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.179 -0.672 1.184 1.00 0.00 H new ATOM 463 N SER A 29 9.519 0.869 1.494 1.00 0.00 N ATOM 464 CA SER A 29 10.144 0.390 0.267 1.00 0.00 C ATOM 465 C SER A 29 9.239 -0.606 -0.452 1.00 0.00 C ATOM 466 O SER A 29 8.751 -1.563 0.148 1.00 0.00 O ATOM 467 CB SER A 29 11.495 -0.257 0.579 1.00 0.00 C ATOM 468 OG SER A 29 12.525 0.307 -0.214 1.00 0.00 O ATOM 0 H SER A 29 10.045 0.663 2.343 1.00 0.00 H new ATOM 0 HA SER A 29 10.303 1.245 -0.390 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.730 -0.124 1.635 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.438 -1.330 0.398 1.00 0.00 H new ATOM 0 HG SER A 29 13.379 -0.122 0.005 1.00 0.00 H new ATOM 474 N LEU A 30 9.023 -0.373 -1.743 1.00 0.00 N ATOM 475 CA LEU A 30 8.179 -1.249 -2.547 1.00 0.00 C ATOM 476 C LEU A 30 8.992 -1.916 -3.651 1.00 0.00 C ATOM 477 O LEU A 30 9.668 -1.243 -4.431 1.00 0.00 O ATOM 478 CB LEU A 30 7.019 -0.458 -3.158 1.00 0.00 C ATOM 479 CG LEU A 30 5.792 -1.290 -3.532 1.00 0.00 C ATOM 480 CD1 LEU A 30 5.122 -1.844 -2.285 1.00 0.00 C ATOM 481 CD2 LEU A 30 4.811 -0.456 -4.341 1.00 0.00 C ATOM 0 H LEU A 30 9.421 0.415 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 30 7.775 -2.024 -1.895 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.714 0.314 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.379 0.052 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 30 6.119 -2.129 -4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.251 -2.433 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.826 -2.476 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.808 -1.020 -1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.943 -1.063 -4.599 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.490 0.403 -3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.295 -0.109 -5.254 1.00 0.00 H new ATOM 493 N GLN A 31 8.924 -3.242 -3.711 1.00 0.00 N ATOM 494 CA GLN A 31 9.658 -4.000 -4.718 1.00 0.00 C ATOM 495 C GLN A 31 8.702 -4.760 -5.630 1.00 0.00 C ATOM 496 O GLN A 31 7.588 -5.103 -5.234 1.00 0.00 O ATOM 497 CB GLN A 31 10.625 -4.977 -4.047 1.00 0.00 C ATOM 498 CG GLN A 31 11.962 -4.353 -3.680 1.00 0.00 C ATOM 499 CD GLN A 31 13.129 -5.290 -3.931 1.00 0.00 C ATOM 500 OE1 GLN A 31 14.056 -4.961 -4.670 1.00 0.00 O ATOM 501 NE2 GLN A 31 13.088 -6.464 -3.314 1.00 0.00 N ATOM 0 H GLN A 31 8.368 -3.814 -3.075 1.00 0.00 H new ATOM 0 HA GLN A 31 10.227 -3.295 -5.324 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.159 -5.375 -3.145 1.00 0.00 H new ATOM 0 HB3 GLN A 31 10.798 -5.821 -4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.103 -3.439 -4.257 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.949 -4.067 -2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.299 -6.695 -2.710 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.845 -7.135 -3.444 1.00 0.00 H new ATOM 510 N ILE A 32 9.145 -5.020 -6.856 1.00 0.00 N ATOM 511 CA ILE A 32 8.331 -5.739 -7.827 1.00 0.00 C ATOM 512 C ILE A 32 8.209 -7.215 -7.459 1.00 0.00 C ATOM 513 O ILE A 32 9.201 -7.867 -7.130 1.00 0.00 O ATOM 514 CB ILE A 32 8.911 -5.618 -9.248 1.00 0.00 C ATOM 515 CG1 ILE A 32 9.205 -4.154 -9.579 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.952 -6.216 -10.266 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.831 -3.955 -10.944 1.00 0.00 C ATOM 0 H ILE A 32 10.064 -4.743 -7.200 1.00 0.00 H new ATOM 0 HA ILE A 32 7.342 -5.282 -7.809 1.00 0.00 H new ATOM 0 HB ILE A 32 9.847 -6.175 -9.291 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.277 -3.585 -9.528 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.872 -3.745 -8.820 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.377 -6.122 -11.265 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.790 -7.269 -10.038 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.001 -5.685 -10.225 1.00 0.00 H new ATOM 0 HD11 ILE A 32 10.011 -2.893 -11.110 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.776 -4.496 -10.993 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.156 -4.333 -11.712 1.00 0.00 H new ATOM 529 N GLY A 33 6.988 -7.734 -7.518 1.00 0.00 N ATOM 530 CA GLY A 33 6.757 -9.129 -7.188 1.00 0.00 C ATOM 531 C GLY A 33 6.452 -9.344 -5.716 1.00 0.00 C ATOM 532 O GLY A 33 6.207 -10.471 -5.287 1.00 0.00 O ATOM 0 H GLY A 33 6.153 -7.214 -7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.927 -9.506 -7.785 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.636 -9.712 -7.461 1.00 0.00 H new ATOM 536 N ASP A 34 6.467 -8.264 -4.938 1.00 0.00 N ATOM 537 CA ASP A 34 6.190 -8.349 -3.509 1.00 0.00 C ATOM 538 C ASP A 34 4.723 -8.049 -3.216 1.00 0.00 C ATOM 539 O ASP A 34 4.111 -7.200 -3.863 1.00 0.00 O ATOM 540 CB ASP A 34 7.083 -7.374 -2.739 1.00 0.00 C ATOM 541 CG ASP A 34 8.505 -7.878 -2.600 1.00 0.00 C ATOM 542 OD1 ASP A 34 8.965 -8.617 -3.497 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.162 -7.535 -1.594 1.00 0.00 O ATOM 0 H ASP A 34 6.668 -7.322 -5.274 1.00 0.00 H new ATOM 0 HA ASP A 34 6.404 -9.367 -3.184 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.090 -6.411 -3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.662 -7.205 -1.748 1.00 0.00 H new ATOM 548 N THR A 35 4.170 -8.748 -2.231 1.00 0.00 N ATOM 549 CA THR A 35 2.777 -8.554 -1.845 1.00 0.00 C ATOM 550 C THR A 35 2.670 -7.516 -0.734 1.00 0.00 C ATOM 551 O THR A 35 3.634 -7.270 -0.010 1.00 0.00 O ATOM 552 CB THR A 35 2.163 -9.877 -1.388 1.00 0.00 C ATOM 553 OG1 THR A 35 2.619 -10.948 -2.194 1.00 0.00 O ATOM 554 CG2 THR A 35 0.649 -9.879 -1.432 1.00 0.00 C ATOM 0 H THR A 35 4.665 -9.454 -1.685 1.00 0.00 H new ATOM 0 HA THR A 35 2.227 -8.192 -2.714 1.00 0.00 H new ATOM 0 HB THR A 35 2.481 -10.001 -0.353 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.216 -11.786 -1.884 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.277 -10.847 -1.096 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.265 -9.095 -0.779 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.314 -9.697 -2.453 1.00 0.00 H new ATOM 562 N VAL A 36 1.497 -6.906 -0.603 1.00 0.00 N ATOM 563 CA VAL A 36 1.280 -5.891 0.421 1.00 0.00 C ATOM 564 C VAL A 36 -0.150 -5.922 0.950 1.00 0.00 C ATOM 565 O VAL A 36 -1.105 -6.043 0.185 1.00 0.00 O ATOM 566 CB VAL A 36 1.581 -4.479 -0.118 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.078 -4.279 -0.288 1.00 0.00 C ATOM 568 CG2 VAL A 36 0.851 -4.242 -1.431 1.00 0.00 C ATOM 0 H VAL A 36 0.685 -7.096 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 36 1.966 -6.122 1.236 1.00 0.00 H new ATOM 0 HB VAL A 36 1.222 -3.749 0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.270 -3.276 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.573 -4.402 0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.466 -5.015 -0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.076 -3.240 -1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.177 -4.978 -2.166 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.223 -4.338 -1.273 1.00 0.00 H new ATOM 578 N HIS A 37 -0.285 -5.801 2.267 1.00 0.00 N ATOM 579 CA HIS A 37 -1.594 -5.804 2.907 1.00 0.00 C ATOM 580 C HIS A 37 -2.054 -4.375 3.182 1.00 0.00 C ATOM 581 O HIS A 37 -1.500 -3.689 4.040 1.00 0.00 O ATOM 582 CB HIS A 37 -1.547 -6.599 4.212 1.00 0.00 C ATOM 583 CG HIS A 37 -2.893 -6.821 4.829 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.164 -7.859 5.696 1.00 0.00 N ATOM 585 CD2 HIS A 37 -4.052 -6.129 4.701 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.428 -7.797 6.074 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.988 -6.756 5.484 1.00 0.00 N ATOM 0 H HIS A 37 0.499 -5.699 2.912 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.306 -6.279 2.232 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -1.080 -7.565 4.022 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.912 -6.073 4.925 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.209 -5.249 4.096 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -4.920 -8.481 6.750 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.960 -6.465 5.593 1.00 0.00 H new ATOM 596 N ILE A 38 -3.064 -3.931 2.440 1.00 0.00 N ATOM 597 CA ILE A 38 -3.592 -2.582 2.594 1.00 0.00 C ATOM 598 C ILE A 38 -4.532 -2.479 3.790 1.00 0.00 C ATOM 599 O ILE A 38 -5.402 -3.328 3.986 1.00 0.00 O ATOM 600 CB ILE A 38 -4.344 -2.127 1.329 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.518 -2.425 0.075 1.00 0.00 C ATOM 602 CG2 ILE A 38 -4.676 -0.644 1.415 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.248 -3.279 -0.939 1.00 0.00 C ATOM 0 H ILE A 38 -3.533 -4.488 1.725 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.734 -1.931 2.759 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.278 -2.685 1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.231 -1.484 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.597 -2.929 0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.207 -0.337 0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.305 -0.462 2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.754 -0.069 1.506 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.604 -3.451 -1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.511 -4.235 -0.487 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.155 -2.767 -1.260 1.00 0.00 H new ATOM 615 N LEU A 39 -4.355 -1.425 4.583 1.00 0.00 N ATOM 616 CA LEU A 39 -5.192 -1.201 5.757 1.00 0.00 C ATOM 617 C LEU A 39 -5.910 0.145 5.663 1.00 0.00 C ATOM 618 O LEU A 39 -7.030 0.296 6.148 1.00 0.00 O ATOM 619 CB LEU A 39 -4.355 -1.264 7.037 1.00 0.00 C ATOM 620 CG LEU A 39 -3.020 -0.520 6.983 1.00 0.00 C ATOM 621 CD1 LEU A 39 -3.229 0.969 7.202 1.00 0.00 C ATOM 622 CD2 LEU A 39 -2.057 -1.082 8.018 1.00 0.00 C ATOM 0 H LEU A 39 -3.640 -0.713 4.433 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.942 -1.991 5.791 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.946 -0.857 7.858 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.160 -2.310 7.272 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.586 -0.663 5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.268 1.481 7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.884 1.363 6.425 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.685 1.133 8.178 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.112 -0.542 7.967 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.486 -0.969 9.014 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.882 -2.139 7.816 1.00 0.00 H new ATOM 634 N GLU A 40 -5.260 1.118 5.025 1.00 0.00 N ATOM 635 CA GLU A 40 -5.841 2.446 4.858 1.00 0.00 C ATOM 636 C GLU A 40 -5.824 2.862 3.390 1.00 0.00 C ATOM 637 O GLU A 40 -4.883 2.552 2.661 1.00 0.00 O ATOM 638 CB GLU A 40 -5.080 3.475 5.694 1.00 0.00 C ATOM 639 CG GLU A 40 -5.230 3.275 7.194 1.00 0.00 C ATOM 640 CD GLU A 40 -5.988 4.407 7.861 1.00 0.00 C ATOM 641 OE1 GLU A 40 -7.228 4.457 7.717 1.00 0.00 O ATOM 642 OE2 GLU A 40 -5.342 5.243 8.528 1.00 0.00 O ATOM 0 H GLU A 40 -4.332 1.010 4.616 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.875 2.405 5.201 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.022 3.430 5.434 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.431 4.473 5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.749 2.335 7.381 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.242 3.189 7.646 1.00 0.00 H new ATOM 649 N THR A 41 -6.867 3.568 2.964 1.00 0.00 N ATOM 650 CA THR A 41 -6.963 4.024 1.580 1.00 0.00 C ATOM 651 C THR A 41 -7.349 5.499 1.514 1.00 0.00 C ATOM 652 O THR A 41 -7.671 6.114 2.530 1.00 0.00 O ATOM 653 CB THR A 41 -7.989 3.188 0.814 1.00 0.00 C ATOM 654 OG1 THR A 41 -8.274 3.773 -0.445 1.00 0.00 O ATOM 655 CG2 THR A 41 -9.301 3.025 1.550 1.00 0.00 C ATOM 0 H THR A 41 -7.655 3.836 3.554 1.00 0.00 H new ATOM 0 HA THR A 41 -5.983 3.901 1.119 1.00 0.00 H new ATOM 0 HB THR A 41 -7.531 2.206 0.700 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.485 3.708 -1.022 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.982 2.422 0.950 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.123 2.530 2.505 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.744 4.005 1.726 1.00 0.00 H new ATOM 663 N TYR A 42 -7.314 6.058 0.308 1.00 0.00 N ATOM 664 CA TYR A 42 -7.661 7.460 0.101 1.00 0.00 C ATOM 665 C TYR A 42 -7.604 7.824 -1.380 1.00 0.00 C ATOM 666 O TYR A 42 -7.185 8.922 -1.743 1.00 0.00 O ATOM 667 CB TYR A 42 -6.718 8.363 0.899 1.00 0.00 C ATOM 668 CG TYR A 42 -7.084 9.829 0.834 1.00 0.00 C ATOM 669 CD1 TYR A 42 -8.319 10.277 1.286 1.00 0.00 C ATOM 670 CD2 TYR A 42 -6.194 10.765 0.322 1.00 0.00 C ATOM 671 CE1 TYR A 42 -8.656 11.616 1.228 1.00 0.00 C ATOM 672 CE2 TYR A 42 -6.524 12.105 0.262 1.00 0.00 C ATOM 673 CZ TYR A 42 -7.756 12.526 0.715 1.00 0.00 C ATOM 674 OH TYR A 42 -8.089 13.859 0.658 1.00 0.00 O ATOM 0 H TYR A 42 -7.048 5.561 -0.542 1.00 0.00 H new ATOM 0 HA TYR A 42 -8.682 7.611 0.453 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.718 8.043 1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.702 8.234 0.525 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -9.027 9.568 1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.228 10.439 -0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.620 11.948 1.583 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.820 12.820 -0.138 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.345 14.366 0.271 1.00 0.00 H new ATOM 684 N GLU A 43 -8.027 6.893 -2.232 1.00 0.00 N ATOM 685 CA GLU A 43 -8.024 7.118 -3.673 1.00 0.00 C ATOM 686 C GLU A 43 -6.603 7.343 -4.182 1.00 0.00 C ATOM 687 O GLU A 43 -6.055 8.439 -4.063 1.00 0.00 O ATOM 688 CB GLU A 43 -8.901 8.320 -4.027 1.00 0.00 C ATOM 689 CG GLU A 43 -10.358 7.959 -4.273 1.00 0.00 C ATOM 690 CD GLU A 43 -10.614 7.512 -5.699 1.00 0.00 C ATOM 691 OE1 GLU A 43 -10.230 8.249 -6.631 1.00 0.00 O ATOM 692 OE2 GLU A 43 -11.200 6.424 -5.884 1.00 0.00 O ATOM 0 H GLU A 43 -8.376 5.977 -1.949 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.430 6.229 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.847 9.049 -3.218 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.499 8.802 -4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.652 7.164 -3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.985 8.822 -4.048 1.00 0.00 H new ATOM 699 N GLY A 44 -6.011 6.296 -4.746 1.00 0.00 N ATOM 700 CA GLY A 44 -4.657 6.399 -5.260 1.00 0.00 C ATOM 701 C GLY A 44 -3.660 6.753 -4.176 1.00 0.00 C ATOM 702 O GLY A 44 -2.744 7.547 -4.397 1.00 0.00 O ATOM 0 H GLY A 44 -6.443 5.379 -4.857 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.371 5.453 -5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.624 7.156 -6.043 1.00 0.00 H new ATOM 706 N TRP A 45 -3.846 6.167 -2.999 1.00 0.00 N ATOM 707 CA TRP A 45 -2.969 6.422 -1.864 1.00 0.00 C ATOM 708 C TRP A 45 -3.381 5.557 -0.678 1.00 0.00 C ATOM 709 O TRP A 45 -4.224 5.953 0.127 1.00 0.00 O ATOM 710 CB TRP A 45 -3.034 7.904 -1.482 1.00 0.00 C ATOM 711 CG TRP A 45 -1.725 8.535 -1.075 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.588 9.729 -0.427 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.385 8.042 -1.284 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.264 10.012 -0.219 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.496 8.998 -0.733 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.166 6.897 -1.876 1.00 0.00 C ATOM 717 CZ2 TRP A 45 1.880 8.845 -0.759 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.542 6.750 -1.898 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.383 7.719 -1.344 1.00 0.00 C ATOM 0 H TRP A 45 -4.601 5.509 -2.806 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.946 6.170 -2.142 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.436 8.461 -2.328 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.741 8.017 -0.660 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.408 10.361 -0.121 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.097 10.846 0.245 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.473 6.141 -2.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.533 9.591 -0.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 1.974 5.870 -2.352 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.453 7.574 -1.379 1.00 0.00 H new ATOM 730 N TYR A 46 -2.792 4.368 -0.579 1.00 0.00 N ATOM 731 CA TYR A 46 -3.119 3.450 0.507 1.00 0.00 C ATOM 732 C TYR A 46 -1.893 3.133 1.353 1.00 0.00 C ATOM 733 O TYR A 46 -0.759 3.209 0.881 1.00 0.00 O ATOM 734 CB TYR A 46 -3.706 2.145 -0.044 1.00 0.00 C ATOM 735 CG TYR A 46 -4.503 2.310 -1.320 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.344 3.400 -1.506 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.415 1.370 -2.337 1.00 0.00 C ATOM 738 CE1 TYR A 46 -6.075 3.546 -2.669 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.141 1.508 -3.504 1.00 0.00 C ATOM 740 CZ TYR A 46 -5.970 2.599 -3.665 1.00 0.00 C ATOM 741 OH TYR A 46 -6.697 2.740 -4.825 1.00 0.00 O ATOM 0 H TYR A 46 -2.091 4.020 -1.233 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.860 3.943 1.136 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.892 1.443 -0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.348 1.699 0.716 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.428 4.145 -0.729 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.767 0.515 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.726 4.398 -2.797 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.060 0.767 -4.285 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.232 3.560 -4.778 1.00 0.00 H new ATOM 751 N ARG A 47 -2.137 2.768 2.607 1.00 0.00 N ATOM 752 CA ARG A 47 -1.063 2.425 3.532 1.00 0.00 C ATOM 753 C ARG A 47 -1.207 0.980 3.994 1.00 0.00 C ATOM 754 O ARG A 47 -2.321 0.471 4.124 1.00 0.00 O ATOM 755 CB ARG A 47 -1.083 3.364 4.740 1.00 0.00 C ATOM 756 CG ARG A 47 0.096 3.171 5.681 1.00 0.00 C ATOM 757 CD ARG A 47 0.396 4.440 6.462 1.00 0.00 C ATOM 758 NE ARG A 47 1.158 4.164 7.680 1.00 0.00 N ATOM 759 CZ ARG A 47 1.835 5.089 8.355 1.00 0.00 C ATOM 760 NH1 ARG A 47 1.848 6.350 7.938 1.00 0.00 N ATOM 761 NH2 ARG A 47 2.501 4.754 9.450 1.00 0.00 N ATOM 0 H ARG A 47 -3.073 2.702 3.007 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.110 2.537 3.015 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.091 4.395 4.388 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.009 3.209 5.294 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.119 2.358 6.374 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.976 2.878 5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.957 5.130 5.832 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.539 4.935 6.723 1.00 0.00 H new ATOM 0 HE ARG A 47 1.171 3.207 8.032 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.337 6.614 7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.369 7.054 8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.495 3.787 9.775 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.020 5.463 9.968 1.00 0.00 H new ATOM 775 N GLY A 48 -0.080 0.320 4.237 1.00 0.00 N ATOM 776 CA GLY A 48 -0.118 -1.063 4.678 1.00 0.00 C ATOM 777 C GLY A 48 1.258 -1.621 4.974 1.00 0.00 C ATOM 778 O GLY A 48 2.210 -0.870 5.187 1.00 0.00 O ATOM 0 H GLY A 48 0.855 0.715 4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.736 -1.138 5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.595 -1.672 3.910 1.00 0.00 H new ATOM 782 N TYR A 49 1.360 -2.945 4.992 1.00 0.00 N ATOM 783 CA TYR A 49 2.629 -3.609 5.268 1.00 0.00 C ATOM 784 C TYR A 49 2.856 -4.773 4.310 1.00 0.00 C ATOM 785 O TYR A 49 1.931 -5.522 3.995 1.00 0.00 O ATOM 786 CB TYR A 49 2.658 -4.113 6.713 1.00 0.00 C ATOM 787 CG TYR A 49 1.474 -4.980 7.074 1.00 0.00 C ATOM 788 CD1 TYR A 49 0.188 -4.453 7.116 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.641 -6.327 7.374 1.00 0.00 C ATOM 790 CE1 TYR A 49 -0.897 -5.243 7.446 1.00 0.00 C ATOM 791 CE2 TYR A 49 0.560 -7.123 7.706 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.705 -6.576 7.740 1.00 0.00 C ATOM 793 OH TYR A 49 -1.783 -7.365 8.069 1.00 0.00 O ATOM 0 H TYR A 49 0.580 -3.579 4.819 1.00 0.00 H new ATOM 0 HA TYR A 49 3.429 -2.883 5.124 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.575 -4.680 6.873 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.690 -3.257 7.387 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.034 -3.409 6.887 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.631 -6.759 7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.890 -4.818 7.473 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.706 -8.168 7.937 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.246 -7.643 7.252 1.00 0.00 H new ATOM 803 N THR A 50 4.095 -4.922 3.850 1.00 0.00 N ATOM 804 CA THR A 50 4.446 -5.996 2.929 1.00 0.00 C ATOM 805 C THR A 50 4.401 -7.348 3.635 1.00 0.00 C ATOM 806 O THR A 50 4.562 -7.431 4.852 1.00 0.00 O ATOM 807 CB THR A 50 5.839 -5.758 2.342 1.00 0.00 C ATOM 808 OG1 THR A 50 6.609 -4.936 3.200 1.00 0.00 O ATOM 809 CG2 THR A 50 5.809 -5.101 0.980 1.00 0.00 C ATOM 0 H THR A 50 4.873 -4.311 4.101 1.00 0.00 H new ATOM 0 HA THR A 50 3.717 -6.003 2.119 1.00 0.00 H new ATOM 0 HB THR A 50 6.284 -6.748 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.497 -4.796 2.809 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.829 -4.961 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.263 -5.735 0.282 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.314 -4.133 1.054 1.00 0.00 H new ATOM 817 N LEU A 51 4.182 -8.407 2.862 1.00 0.00 N ATOM 818 CA LEU A 51 4.117 -9.755 3.415 1.00 0.00 C ATOM 819 C LEU A 51 5.458 -10.162 4.018 1.00 0.00 C ATOM 820 O LEU A 51 5.511 -10.951 4.962 1.00 0.00 O ATOM 821 CB LEU A 51 3.704 -10.754 2.330 1.00 0.00 C ATOM 822 CG LEU A 51 2.214 -11.097 2.301 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.798 -11.776 3.596 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.384 -9.843 2.062 1.00 0.00 C ATOM 0 H LEU A 51 4.047 -8.358 1.852 1.00 0.00 H new ATOM 0 HA LEU A 51 3.369 -9.761 4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.987 -10.350 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.271 -11.674 2.470 1.00 0.00 H new ATOM 0 HG LEU A 51 2.035 -11.790 1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.735 -12.013 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.370 -12.695 3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.991 -11.108 4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.326 -10.105 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.567 -9.127 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.664 -9.398 1.107 1.00 0.00 H new ATOM 836 N ARG A 52 6.540 -9.616 3.470 1.00 0.00 N ATOM 837 CA ARG A 52 7.880 -9.921 3.955 1.00 0.00 C ATOM 838 C ARG A 52 8.232 -9.053 5.160 1.00 0.00 C ATOM 839 O ARG A 52 8.699 -9.551 6.183 1.00 0.00 O ATOM 840 CB ARG A 52 8.908 -9.713 2.841 1.00 0.00 C ATOM 841 CG ARG A 52 8.855 -10.777 1.758 1.00 0.00 C ATOM 842 CD ARG A 52 10.068 -10.705 0.845 1.00 0.00 C ATOM 843 NE ARG A 52 10.264 -11.944 0.095 1.00 0.00 N ATOM 844 CZ ARG A 52 10.821 -13.040 0.608 1.00 0.00 C ATOM 845 NH1 ARG A 52 11.237 -13.055 1.868 1.00 0.00 N ATOM 846 NH2 ARG A 52 10.962 -14.124 -0.143 1.00 0.00 N ATOM 0 H ARG A 52 6.514 -8.960 2.689 1.00 0.00 H new ATOM 0 HA ARG A 52 7.899 -10.966 4.265 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.746 -8.736 2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 52 9.907 -9.700 3.277 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.803 -11.764 2.218 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.947 -10.652 1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.949 -9.875 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.957 -10.497 1.440 1.00 0.00 H new ATOM 0 HE ARG A 52 9.957 -11.971 -0.877 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.131 -12.224 2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.663 -13.898 2.255 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.644 -14.118 -1.112 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.388 -14.964 0.249 1.00 0.00 H new ATOM 860 N LYS A 53 8.004 -7.749 5.029 1.00 0.00 N ATOM 861 CA LYS A 53 8.295 -6.812 6.107 1.00 0.00 C ATOM 862 C LYS A 53 7.016 -6.404 6.830 1.00 0.00 C ATOM 863 O LYS A 53 6.448 -5.345 6.557 1.00 0.00 O ATOM 864 CB LYS A 53 9.003 -5.571 5.556 1.00 0.00 C ATOM 865 CG LYS A 53 10.392 -5.856 5.012 1.00 0.00 C ATOM 866 CD LYS A 53 10.990 -4.629 4.341 1.00 0.00 C ATOM 867 CE LYS A 53 10.811 -4.676 2.833 1.00 0.00 C ATOM 868 NZ LYS A 53 11.526 -3.561 2.152 1.00 0.00 N ATOM 0 H LYS A 53 7.619 -7.319 4.188 1.00 0.00 H new ATOM 0 HA LYS A 53 8.952 -7.309 6.821 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.393 -5.137 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.077 -4.824 6.346 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.042 -6.181 5.824 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.342 -6.676 4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 53 10.517 -3.730 4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 53 12.051 -4.563 4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 53 11.180 -5.629 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.749 -4.627 2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.378 -3.630 1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.157 -2.651 2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.543 -3.622 2.360 1.00 0.00 H new ATOM 882 N LYS A 54 6.570 -7.248 7.753 1.00 0.00 N ATOM 883 CA LYS A 54 5.356 -6.976 8.516 1.00 0.00 C ATOM 884 C LYS A 54 5.563 -5.806 9.472 1.00 0.00 C ATOM 885 O LYS A 54 4.626 -5.071 9.783 1.00 0.00 O ATOM 886 CB LYS A 54 4.931 -8.223 9.296 1.00 0.00 C ATOM 887 CG LYS A 54 3.624 -8.830 8.808 1.00 0.00 C ATOM 888 CD LYS A 54 3.659 -10.348 8.868 1.00 0.00 C ATOM 889 CE LYS A 54 2.746 -10.969 7.822 1.00 0.00 C ATOM 890 NZ LYS A 54 3.076 -10.503 6.446 1.00 0.00 N ATOM 0 H LYS A 54 7.030 -8.126 7.992 1.00 0.00 H new ATOM 0 HA LYS A 54 4.566 -6.709 7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.719 -8.972 9.224 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.831 -7.965 10.350 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.800 -8.460 9.417 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.433 -8.509 7.784 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.680 -10.696 8.713 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.356 -10.681 9.861 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.829 -12.055 7.867 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.710 -10.719 8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.273 -9.966 6.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.917 -9.892 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.268 -11.325 5.838 1.00 0.00 H new ATOM 904 N SER A 55 6.798 -5.637 9.937 1.00 0.00 N ATOM 905 CA SER A 55 7.126 -4.556 10.859 1.00 0.00 C ATOM 906 C SER A 55 7.068 -3.203 10.156 1.00 0.00 C ATOM 907 O SER A 55 6.373 -2.290 10.603 1.00 0.00 O ATOM 908 CB SER A 55 8.515 -4.774 11.459 1.00 0.00 C ATOM 909 OG SER A 55 8.865 -3.714 12.333 1.00 0.00 O ATOM 0 H SER A 55 7.587 -6.235 9.690 1.00 0.00 H new ATOM 0 HA SER A 55 6.387 -4.559 11.660 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.536 -5.719 12.002 1.00 0.00 H new ATOM 0 HB3 SER A 55 9.252 -4.849 10.660 1.00 0.00 H new ATOM 0 HG SER A 55 9.757 -3.878 12.705 1.00 0.00 H new ATOM 915 N LYS A 56 7.802 -3.081 9.057 1.00 0.00 N ATOM 916 CA LYS A 56 7.836 -1.839 8.293 1.00 0.00 C ATOM 917 C LYS A 56 6.488 -1.568 7.633 1.00 0.00 C ATOM 918 O LYS A 56 5.848 -2.478 7.104 1.00 0.00 O ATOM 919 CB LYS A 56 8.933 -1.899 7.229 1.00 0.00 C ATOM 920 CG LYS A 56 9.599 -0.560 6.964 1.00 0.00 C ATOM 921 CD LYS A 56 10.842 -0.715 6.103 1.00 0.00 C ATOM 922 CE LYS A 56 11.543 0.617 5.888 1.00 0.00 C ATOM 923 NZ LYS A 56 10.712 1.558 5.090 1.00 0.00 N ATOM 0 H LYS A 56 8.382 -3.827 8.674 1.00 0.00 H new ATOM 0 HA LYS A 56 8.053 -1.024 8.984 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.691 -2.617 7.542 1.00 0.00 H new ATOM 0 HB3 LYS A 56 8.505 -2.273 6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 56 8.893 0.107 6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.868 -0.093 7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 56 11.529 -1.416 6.577 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.567 -1.142 5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.774 1.066 6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.492 0.450 5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.263 2.414 4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 10.428 1.101 4.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 9.863 1.817 5.632 1.00 0.00 H new ATOM 937 N LYS A 57 6.060 -0.309 7.669 1.00 0.00 N ATOM 938 CA LYS A 57 4.786 0.085 7.074 1.00 0.00 C ATOM 939 C LYS A 57 4.925 1.406 6.324 1.00 0.00 C ATOM 940 O LYS A 57 5.678 2.288 6.734 1.00 0.00 O ATOM 941 CB LYS A 57 3.711 0.210 8.155 1.00 0.00 C ATOM 942 CG LYS A 57 3.117 -1.124 8.580 1.00 0.00 C ATOM 943 CD LYS A 57 2.709 -1.111 10.044 1.00 0.00 C ATOM 944 CE LYS A 57 1.400 -1.853 10.264 1.00 0.00 C ATOM 945 NZ LYS A 57 1.177 -2.176 11.701 1.00 0.00 N ATOM 0 H LYS A 57 6.576 0.456 8.104 1.00 0.00 H new ATOM 0 HA LYS A 57 4.489 -0.687 6.365 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.141 0.701 9.028 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.912 0.854 7.788 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.249 -1.350 7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.845 -1.918 8.411 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.494 -1.569 10.646 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.606 -0.081 10.385 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.573 -1.246 9.896 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.403 -2.774 9.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.274 -2.681 11.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.953 -2.777 12.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.148 -1.296 12.254 1.00 0.00 H new ATOM 959 N GLY A 58 4.192 1.536 5.222 1.00 0.00 N ATOM 960 CA GLY A 58 4.249 2.754 4.435 1.00 0.00 C ATOM 961 C GLY A 58 3.083 2.884 3.474 1.00 0.00 C ATOM 962 O GLY A 58 2.186 2.042 3.460 1.00 0.00 O ATOM 0 H GLY A 58 3.561 0.821 4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.261 3.614 5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.182 2.775 3.873 1.00 0.00 H new ATOM 966 N ILE A 59 3.100 3.941 2.668 1.00 0.00 N ATOM 967 CA ILE A 59 2.037 4.181 1.699 1.00 0.00 C ATOM 968 C ILE A 59 2.533 3.964 0.274 1.00 0.00 C ATOM 969 O ILE A 59 3.728 4.080 -0.002 1.00 0.00 O ATOM 970 CB ILE A 59 1.469 5.609 1.820 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.603 6.625 1.981 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.503 5.697 2.990 1.00 0.00 C ATOM 973 CD1 ILE A 59 2.124 8.056 2.083 1.00 0.00 C ATOM 0 H ILE A 59 3.838 4.645 2.667 1.00 0.00 H new ATOM 0 HA ILE A 59 1.245 3.466 1.921 1.00 0.00 H new ATOM 0 HB ILE A 59 0.925 5.844 0.905 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.177 6.378 2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.281 6.537 1.132 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.111 6.711 3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.320 5.000 2.835 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.025 5.443 3.913 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.981 8.720 2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.576 8.321 1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.469 8.160 2.948 1.00 0.00 H new ATOM 985 N PHE A 60 1.610 3.649 -0.628 1.00 0.00 N ATOM 986 CA PHE A 60 1.955 3.417 -2.024 1.00 0.00 C ATOM 987 C PHE A 60 0.778 3.747 -2.940 1.00 0.00 C ATOM 988 O PHE A 60 -0.381 3.666 -2.532 1.00 0.00 O ATOM 989 CB PHE A 60 2.384 1.963 -2.232 1.00 0.00 C ATOM 990 CG PHE A 60 1.360 0.961 -1.775 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.156 0.828 -2.446 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.605 0.153 -0.677 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.787 -0.093 -2.030 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.667 -0.770 -0.256 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.531 -0.893 -0.934 1.00 0.00 C ATOM 0 H PHE A 60 0.617 3.549 -0.416 1.00 0.00 H new ATOM 0 HA PHE A 60 2.786 4.074 -2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.591 1.802 -3.290 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.316 1.788 -1.695 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -0.049 1.451 -3.304 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.540 0.245 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.723 -0.187 -2.561 1.00 0.00 H new ATOM 0 HE2 PHE A 60 0.870 -1.394 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.266 -1.614 -0.607 1.00 0.00 H new ATOM 1005 N PRO A 61 1.064 4.127 -4.199 1.00 0.00 N ATOM 1006 CA PRO A 61 0.028 4.470 -5.177 1.00 0.00 C ATOM 1007 C PRO A 61 -0.739 3.246 -5.663 1.00 0.00 C ATOM 1008 O PRO A 61 -0.165 2.171 -5.834 1.00 0.00 O ATOM 1009 CB PRO A 61 0.824 5.090 -6.327 1.00 0.00 C ATOM 1010 CG PRO A 61 2.169 4.460 -6.231 1.00 0.00 C ATOM 1011 CD PRO A 61 2.421 4.249 -4.764 1.00 0.00 C ATOM 0 HA PRO A 61 -0.729 5.131 -4.755 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.357 4.883 -7.290 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.885 6.174 -6.228 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.197 3.514 -6.772 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.933 5.101 -6.670 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.014 3.352 -4.583 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.965 5.085 -4.325 1.00 0.00 H new ATOM 1019 N ALA A 62 -2.039 3.415 -5.884 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.886 2.323 -6.350 1.00 0.00 C ATOM 1021 C ALA A 62 -2.569 1.946 -7.795 1.00 0.00 C ATOM 1022 O ALA A 62 -2.789 0.808 -8.211 1.00 0.00 O ATOM 1023 CB ALA A 62 -4.351 2.703 -6.219 1.00 0.00 C ATOM 0 H ALA A 62 -2.529 4.299 -5.748 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.683 1.454 -5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.973 1.880 -6.570 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.581 2.912 -5.174 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.552 3.591 -6.819 1.00 0.00 H new ATOM 1029 N SER A 63 -2.060 2.908 -8.557 1.00 0.00 N ATOM 1030 CA SER A 63 -1.722 2.679 -9.957 1.00 0.00 C ATOM 1031 C SER A 63 -0.656 1.595 -10.100 1.00 0.00 C ATOM 1032 O SER A 63 -0.528 0.978 -11.158 1.00 0.00 O ATOM 1033 CB SER A 63 -1.232 3.977 -10.601 1.00 0.00 C ATOM 1034 OG SER A 63 -2.298 4.891 -10.785 1.00 0.00 O ATOM 0 H SER A 63 -1.872 3.855 -8.228 1.00 0.00 H new ATOM 0 HA SER A 63 -2.624 2.340 -10.467 1.00 0.00 H new ATOM 0 HB2 SER A 63 -0.465 4.430 -9.973 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.768 3.757 -11.562 1.00 0.00 H new ATOM 0 HG SER A 63 -1.957 5.713 -11.197 1.00 0.00 H new ATOM 1040 N TYR A 64 0.110 1.370 -9.037 1.00 0.00 N ATOM 1041 CA TYR A 64 1.164 0.363 -9.057 1.00 0.00 C ATOM 1042 C TYR A 64 0.862 -0.772 -8.082 1.00 0.00 C ATOM 1043 O TYR A 64 1.751 -1.262 -7.387 1.00 0.00 O ATOM 1044 CB TYR A 64 2.510 1.013 -8.731 1.00 0.00 C ATOM 1045 CG TYR A 64 2.949 2.005 -9.784 1.00 0.00 C ATOM 1046 CD1 TYR A 64 3.093 1.615 -11.108 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.206 3.330 -9.458 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.483 2.517 -12.080 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.593 4.239 -10.424 1.00 0.00 C ATOM 1050 CZ TYR A 64 3.730 3.828 -11.733 1.00 0.00 C ATOM 1051 OH TYR A 64 4.117 4.730 -12.698 1.00 0.00 O ATOM 0 H TYR A 64 0.020 1.871 -8.153 1.00 0.00 H new ATOM 0 HA TYR A 64 1.211 -0.067 -10.057 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.441 1.519 -7.768 1.00 0.00 H new ATOM 0 HB3 TYR A 64 3.269 0.237 -8.630 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.897 0.589 -11.384 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.102 3.655 -8.433 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.594 2.196 -13.105 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.787 5.267 -10.155 1.00 0.00 H new ATOM 0 HH TYR A 64 4.250 5.610 -12.288 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.404 -1.186 -8.045 1.00 0.00 N ATOM 1062 CA ILE A 65 -0.835 -2.267 -7.163 1.00 0.00 C ATOM 1063 C ILE A 65 -1.804 -3.204 -7.881 1.00 0.00 C ATOM 1064 O ILE A 65 -2.424 -2.829 -8.875 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.518 -1.723 -5.892 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.616 -0.700 -5.199 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -1.869 -2.863 -4.942 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.579 -1.313 -4.501 1.00 0.00 C ATOM 0 H ILE A 65 -1.149 -0.788 -8.617 1.00 0.00 H new ATOM 0 HA ILE A 65 0.062 -2.817 -6.877 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.443 -1.225 -6.182 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.264 0.019 -5.938 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.206 -0.145 -4.470 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.350 -2.459 -4.051 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -2.549 -3.555 -5.439 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -0.959 -3.391 -4.655 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.171 -0.526 -4.034 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.236 -2.011 -3.737 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.192 -1.844 -5.229 1.00 0.00 H new ATOM 1080 N HIS A 66 -1.928 -4.424 -7.366 1.00 0.00 N ATOM 1081 CA HIS A 66 -2.823 -5.416 -7.953 1.00 0.00 C ATOM 1082 C HIS A 66 -3.450 -6.285 -6.868 1.00 0.00 C ATOM 1083 O HIS A 66 -2.746 -6.885 -6.058 1.00 0.00 O ATOM 1084 CB HIS A 66 -2.062 -6.289 -8.952 1.00 0.00 C ATOM 1085 CG HIS A 66 -2.930 -7.275 -9.672 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -3.688 -8.296 -9.205 1.00 0.00 N flip ATOM 1087 CD2 HIS A 66 -3.088 -7.278 -11.042 1.00 0.00 C flip ATOM 1088 CE1 HIS A 66 -4.283 -8.889 -10.292 1.00 0.00 C flip ATOM 1089 NE2 HIS A 66 -3.906 -8.257 -11.387 1.00 0.00 N flip ATOM 0 H HIS A 66 -1.420 -4.749 -6.543 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.621 -4.891 -8.478 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -1.573 -5.646 -9.684 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.275 -6.828 -8.425 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.617 -6.588 -11.726 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -4.952 -9.736 -10.256 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -4.196 -8.485 -12.338 1.00 0.00 H new ATOM 1098 N LEU A 67 -4.777 -6.348 -6.859 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.496 -7.145 -5.870 1.00 0.00 C ATOM 1100 C LEU A 67 -5.434 -8.629 -6.214 1.00 0.00 C ATOM 1101 O LEU A 67 -5.825 -9.039 -7.307 1.00 0.00 O ATOM 1102 CB LEU A 67 -6.957 -6.692 -5.776 1.00 0.00 C ATOM 1103 CG LEU A 67 -7.171 -5.206 -5.461 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -6.185 -4.728 -4.405 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -7.048 -4.370 -6.725 1.00 0.00 C ATOM 0 H LEU A 67 -5.376 -5.858 -7.524 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.014 -6.994 -4.904 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.451 -6.920 -6.721 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.453 -7.283 -5.006 1.00 0.00 H new ATOM 0 HG LEU A 67 -8.179 -5.084 -5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.357 -3.672 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.324 -5.304 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.167 -4.866 -4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -7.203 -3.319 -6.482 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -6.054 -4.501 -7.153 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -7.799 -4.690 -7.447 1.00 0.00 H new ATOM 1117 N LYS A 68 -4.939 -9.430 -5.275 1.00 0.00 N ATOM 1118 CA LYS A 68 -4.828 -10.870 -5.482 1.00 0.00 C ATOM 1119 C LYS A 68 -6.119 -11.579 -5.087 1.00 0.00 C ATOM 1120 O LYS A 68 -7.031 -10.964 -4.532 1.00 0.00 O ATOM 1121 CB LYS A 68 -3.654 -11.435 -4.678 1.00 0.00 C ATOM 1122 CG LYS A 68 -2.348 -11.467 -5.453 1.00 0.00 C ATOM 1123 CD LYS A 68 -2.379 -12.511 -6.557 1.00 0.00 C ATOM 1124 CE LYS A 68 -1.278 -12.277 -7.578 1.00 0.00 C ATOM 1125 NZ LYS A 68 -1.571 -11.106 -8.452 1.00 0.00 N ATOM 0 H LYS A 68 -4.609 -9.107 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 68 -4.649 -11.045 -6.543 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.518 -10.835 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.899 -12.446 -4.353 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.156 -10.485 -5.885 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.525 -11.681 -4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.268 -13.504 -6.123 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.349 -12.487 -7.054 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.332 -12.117 -7.061 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.158 -13.169 -8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.840 -11.031 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.501 -11.231 -8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.576 -10.238 -7.879 1.00 0.00 H new