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 :FLIP no HE2:sc= -1.17 F(o=-3.9,f=-1.2) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 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 :FLIP amide:sc= 0.304 F(o=-0.33,f=0.3) USER MOD Single : A 20 TYR OH : rot 165:sc= 0 USER MOD Single : A 29 SER OG : rot 129:sc= -0.617 USER MOD Single : A 31 GLN : amide:sc= -0.143 K(o=-0.14,f=-2.1!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 71:sc= 0.552 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 0:sc=-0.00638 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0193 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -163:sc=-0.00813 (180deg=-0.15) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0561 USER MOD Single : A 56 LYS NZ :NH3+ -148:sc= -0.476 (180deg=-1.51!) 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 150:sc= -1.07 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -5.323 -8.400 0.487 1.00 0.00 N ATOM 225 CA TYR A 13 -4.039 -7.865 0.054 1.00 0.00 C ATOM 226 C TYR A 13 -3.827 -8.094 -1.440 1.00 0.00 C ATOM 227 O TYR A 13 -4.595 -8.809 -2.083 1.00 0.00 O ATOM 228 CB TYR A 13 -2.899 -8.511 0.847 1.00 0.00 C ATOM 229 CG TYR A 13 -2.997 -10.017 0.933 1.00 0.00 C ATOM 230 CD1 TYR A 13 -2.907 -10.806 -0.207 1.00 0.00 C ATOM 231 CD2 TYR A 13 -3.182 -10.651 2.155 1.00 0.00 C ATOM 232 CE1 TYR A 13 -2.997 -12.183 -0.131 1.00 0.00 C ATOM 233 CE2 TYR A 13 -3.271 -12.028 2.239 1.00 0.00 C ATOM 234 CZ TYR A 13 -3.178 -12.789 1.093 1.00 0.00 C ATOM 235 OH TYR A 13 -3.268 -14.159 1.174 1.00 0.00 O ATOM 0 HA TYR A 13 -4.041 -6.791 0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.949 -8.243 0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.890 -8.098 1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.764 -10.335 -1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.258 -10.058 3.055 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.926 -12.781 -1.027 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.413 -12.505 3.197 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.394 -14.424 2.109 1.00 0.00 H new ATOM 245 N GLY A 14 -2.782 -7.482 -1.984 1.00 0.00 N ATOM 246 CA GLY A 14 -2.486 -7.631 -3.396 1.00 0.00 C ATOM 247 C GLY A 14 -0.998 -7.628 -3.680 1.00 0.00 C ATOM 248 O GLY A 14 -0.186 -7.836 -2.778 1.00 0.00 O ATOM 0 H GLY A 14 -2.133 -6.884 -1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.920 -8.563 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.960 -6.821 -3.951 1.00 0.00 H new ATOM 252 N VAL A 15 -0.635 -7.394 -4.938 1.00 0.00 N ATOM 253 CA VAL A 15 0.766 -7.366 -5.337 1.00 0.00 C ATOM 254 C VAL A 15 1.162 -5.987 -5.854 1.00 0.00 C ATOM 255 O VAL A 15 0.374 -5.310 -6.513 1.00 0.00 O ATOM 256 CB VAL A 15 1.062 -8.414 -6.427 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.554 -8.479 -6.717 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.531 -9.777 -6.013 1.00 0.00 C ATOM 0 H VAL A 15 -1.293 -7.221 -5.698 1.00 0.00 H new ATOM 0 HA VAL A 15 1.352 -7.602 -4.449 1.00 0.00 H new ATOM 0 HB VAL A 15 0.552 -8.113 -7.342 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.742 -9.225 -7.489 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.901 -7.505 -7.061 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.090 -8.754 -5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.749 -10.505 -6.794 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.010 -10.087 -5.084 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.547 -9.717 -5.863 1.00 0.00 H new ATOM 268 N ALA A 16 2.389 -5.578 -5.549 1.00 0.00 N ATOM 269 CA ALA A 16 2.893 -4.281 -5.984 1.00 0.00 C ATOM 270 C ALA A 16 4.079 -4.445 -6.928 1.00 0.00 C ATOM 271 O ALA A 16 5.140 -4.921 -6.525 1.00 0.00 O ATOM 272 CB ALA A 16 3.294 -3.442 -4.781 1.00 0.00 C ATOM 0 H ALA A 16 3.053 -6.126 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 16 2.095 -3.770 -6.523 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.669 -2.476 -5.120 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.427 -3.290 -4.138 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.074 -3.958 -4.221 1.00 0.00 H new ATOM 278 N PHE A 17 3.899 -4.044 -8.182 1.00 0.00 N ATOM 279 CA PHE A 17 4.967 -4.149 -9.166 1.00 0.00 C ATOM 280 C PHE A 17 5.527 -2.772 -9.505 1.00 0.00 C ATOM 281 O PHE A 17 5.030 -2.087 -10.397 1.00 0.00 O ATOM 282 CB PHE A 17 4.464 -4.841 -10.437 1.00 0.00 C ATOM 283 CG PHE A 17 3.325 -4.129 -11.111 1.00 0.00 C ATOM 284 CD1 PHE A 17 2.039 -4.215 -10.604 1.00 0.00 C ATOM 285 CD2 PHE A 17 3.541 -3.378 -12.256 1.00 0.00 C ATOM 286 CE1 PHE A 17 0.988 -3.563 -11.224 1.00 0.00 C ATOM 287 CE2 PHE A 17 2.496 -2.724 -12.880 1.00 0.00 C ATOM 288 CZ PHE A 17 1.218 -2.816 -12.364 1.00 0.00 C ATOM 0 H PHE A 17 3.030 -3.646 -8.538 1.00 0.00 H new ATOM 0 HA PHE A 17 5.766 -4.751 -8.733 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.291 -4.930 -11.141 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.148 -5.854 -10.186 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.854 -4.798 -9.714 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.538 -3.303 -12.665 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.010 -3.638 -10.818 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.678 -2.141 -13.771 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.400 -2.305 -12.850 1.00 0.00 H new ATOM 298 N TYR A 18 6.573 -2.378 -8.786 1.00 0.00 N ATOM 299 CA TYR A 18 7.211 -1.086 -9.008 1.00 0.00 C ATOM 300 C TYR A 18 8.613 -1.062 -8.410 1.00 0.00 C ATOM 301 O TYR A 18 9.025 -1.999 -7.727 1.00 0.00 O ATOM 302 CB TYR A 18 6.364 0.036 -8.407 1.00 0.00 C ATOM 303 CG TYR A 18 6.179 1.217 -9.333 1.00 0.00 C ATOM 304 CD1 TYR A 18 5.271 1.164 -10.384 1.00 0.00 C ATOM 305 CD2 TYR A 18 6.912 2.383 -9.157 1.00 0.00 C ATOM 306 CE1 TYR A 18 5.100 2.239 -11.234 1.00 0.00 C ATOM 307 CE2 TYR A 18 6.746 3.464 -10.004 1.00 0.00 C ATOM 308 CZ TYR A 18 5.838 3.387 -11.039 1.00 0.00 C ATOM 309 OH TYR A 18 5.670 4.461 -11.884 1.00 0.00 O ATOM 0 H TYR A 18 6.997 -2.935 -8.044 1.00 0.00 H new ATOM 0 HA TYR A 18 7.293 -0.929 -10.084 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.385 -0.362 -8.140 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.832 0.378 -7.484 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.689 0.267 -10.539 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.623 2.447 -8.346 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.392 2.181 -12.047 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.325 4.364 -9.855 1.00 0.00 H new ATOM 0 HH TYR A 18 6.264 5.190 -11.608 1.00 0.00 H new ATOM 319 N ASN A 19 9.336 0.023 -8.660 1.00 0.00 N ATOM 320 CA ASN A 19 10.687 0.182 -8.138 1.00 0.00 C ATOM 321 C ASN A 19 10.771 1.431 -7.264 1.00 0.00 C ATOM 322 O ASN A 19 11.520 2.362 -7.561 1.00 0.00 O ATOM 323 CB ASN A 19 11.697 0.269 -9.283 1.00 0.00 C ATOM 324 CG ASN A 19 11.251 1.213 -10.381 1.00 0.00 C ATOM 325 OD1 ASN A 19 11.210 0.714 -11.611 1.00 0.00 O flip ATOM 326 ND2 ASN A 19 10.944 2.378 -10.126 1.00 0.00 N flip ATOM 0 H ASN A 19 9.008 0.808 -9.223 1.00 0.00 H new ATOM 0 HA ASN A 19 10.928 -0.690 -7.530 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.658 0.602 -8.891 1.00 0.00 H new ATOM 0 HB3 ASN A 19 11.851 -0.725 -9.703 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.990 2.719 -9.166 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.643 3.002 -10.875 1.00 0.00 H new ATOM 333 N TYR A 20 9.987 1.446 -6.191 1.00 0.00 N ATOM 334 CA TYR A 20 9.958 2.582 -5.278 1.00 0.00 C ATOM 335 C TYR A 20 10.838 2.332 -4.056 1.00 0.00 C ATOM 336 O TYR A 20 10.885 1.221 -3.529 1.00 0.00 O ATOM 337 CB TYR A 20 8.518 2.862 -4.835 1.00 0.00 C ATOM 338 CG TYR A 20 8.362 4.109 -3.991 1.00 0.00 C ATOM 339 CD1 TYR A 20 9.169 5.223 -4.198 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.400 4.173 -2.990 1.00 0.00 C ATOM 341 CE1 TYR A 20 9.022 6.362 -3.429 1.00 0.00 C ATOM 342 CE2 TYR A 20 7.248 5.310 -2.218 1.00 0.00 C ATOM 343 CZ TYR A 20 8.061 6.401 -2.442 1.00 0.00 C ATOM 344 OH TYR A 20 7.914 7.533 -1.674 1.00 0.00 O ATOM 0 H TYR A 20 9.362 0.682 -5.932 1.00 0.00 H new ATOM 0 HA TYR A 20 10.350 3.450 -5.807 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.888 2.954 -5.720 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.150 2.006 -4.270 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.922 5.197 -4.972 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.761 3.321 -2.812 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.658 7.218 -3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.496 5.343 -1.443 1.00 0.00 H new ATOM 0 HH TYR A 20 7.059 7.496 -1.197 1.00 0.00 H new ATOM 354 N ASP A 21 11.531 3.375 -3.614 1.00 0.00 N ATOM 355 CA ASP A 21 12.409 3.276 -2.453 1.00 0.00 C ATOM 356 C ASP A 21 12.080 4.361 -1.433 1.00 0.00 C ATOM 357 O ASP A 21 12.280 5.549 -1.689 1.00 0.00 O ATOM 358 CB ASP A 21 13.873 3.389 -2.883 1.00 0.00 C ATOM 359 CG ASP A 21 14.832 3.053 -1.757 1.00 0.00 C ATOM 360 OD1 ASP A 21 14.794 1.903 -1.269 1.00 0.00 O ATOM 361 OD2 ASP A 21 15.619 3.939 -1.364 1.00 0.00 O ATOM 0 H ASP A 21 11.502 4.300 -4.042 1.00 0.00 H new ATOM 0 HA ASP A 21 12.250 2.303 -1.988 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.055 2.720 -3.724 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.069 4.402 -3.234 1.00 0.00 H new ATOM 366 N ALA A 22 11.572 3.946 -0.278 1.00 0.00 N ATOM 367 CA ALA A 22 11.212 4.882 0.780 1.00 0.00 C ATOM 368 C ALA A 22 12.408 5.731 1.196 1.00 0.00 C ATOM 369 O ALA A 22 13.555 5.301 1.085 1.00 0.00 O ATOM 370 CB ALA A 22 10.653 4.133 1.979 1.00 0.00 C ATOM 0 H ALA A 22 11.400 2.967 -0.051 1.00 0.00 H new ATOM 0 HA ALA A 22 10.444 5.551 0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.388 4.844 2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.765 3.577 1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.404 3.440 2.358 1.00 0.00 H new ATOM 376 N ARG A 23 12.129 6.937 1.678 1.00 0.00 N ATOM 377 CA ARG A 23 13.180 7.848 2.115 1.00 0.00 C ATOM 378 C ARG A 23 13.213 7.955 3.638 1.00 0.00 C ATOM 379 O ARG A 23 14.236 8.310 4.221 1.00 0.00 O ATOM 380 CB ARG A 23 12.971 9.233 1.497 1.00 0.00 C ATOM 381 CG ARG A 23 14.242 9.843 0.927 1.00 0.00 C ATOM 382 CD ARG A 23 14.199 9.919 -0.592 1.00 0.00 C ATOM 383 NE ARG A 23 14.214 11.299 -1.071 1.00 0.00 N ATOM 384 CZ ARG A 23 14.274 11.636 -2.357 1.00 0.00 C ATOM 385 NH1 ARG A 23 14.323 10.697 -3.295 1.00 0.00 N ATOM 386 NH2 ARG A 23 14.283 12.915 -2.707 1.00 0.00 N ATOM 0 H ARG A 23 11.183 7.306 1.776 1.00 0.00 H new ATOM 0 HA ARG A 23 14.136 7.448 1.779 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.226 9.160 0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.565 9.903 2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.381 10.843 1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 23 15.101 9.249 1.237 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.052 9.382 -1.006 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.301 9.419 -0.955 1.00 0.00 H new ATOM 0 HE ARG A 23 14.176 12.048 -0.379 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.315 9.712 -3.031 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.369 10.961 -4.279 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.244 13.640 -1.991 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.329 13.174 -3.693 1.00 0.00 H new ATOM 400 N GLY A 24 12.088 7.644 4.275 1.00 0.00 N ATOM 401 CA GLY A 24 12.013 7.712 5.724 1.00 0.00 C ATOM 402 C GLY A 24 11.114 6.642 6.310 1.00 0.00 C ATOM 403 O GLY A 24 10.659 5.746 5.598 1.00 0.00 O ATOM 0 H GLY A 24 11.228 7.346 3.815 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.015 7.609 6.142 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.644 8.694 6.020 1.00 0.00 H new ATOM 407 N ALA A 25 10.858 6.733 7.610 1.00 0.00 N ATOM 408 CA ALA A 25 10.007 5.765 8.291 1.00 0.00 C ATOM 409 C ALA A 25 8.545 5.947 7.901 1.00 0.00 C ATOM 410 O ALA A 25 7.773 4.988 7.883 1.00 0.00 O ATOM 411 CB ALA A 25 10.173 5.887 9.799 1.00 0.00 C ATOM 0 H ALA A 25 11.228 7.467 8.213 1.00 0.00 H new ATOM 0 HA ALA A 25 10.315 4.766 7.981 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.532 5.159 10.296 1.00 0.00 H new ATOM 0 HB2 ALA A 25 11.212 5.698 10.067 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.893 6.892 10.116 1.00 0.00 H new ATOM 417 N ASP A 26 8.169 7.184 7.588 1.00 0.00 N ATOM 418 CA ASP A 26 6.798 7.491 7.196 1.00 0.00 C ATOM 419 C ASP A 26 6.392 6.688 5.964 1.00 0.00 C ATOM 420 O ASP A 26 5.224 6.336 5.796 1.00 0.00 O ATOM 421 CB ASP A 26 6.649 8.988 6.916 1.00 0.00 C ATOM 422 CG ASP A 26 5.328 9.540 7.415 1.00 0.00 C ATOM 423 OD1 ASP A 26 4.273 8.990 7.038 1.00 0.00 O ATOM 424 OD2 ASP A 26 5.350 10.524 8.184 1.00 0.00 O ATOM 0 H ASP A 26 8.795 7.989 7.598 1.00 0.00 H new ATOM 0 HA ASP A 26 6.140 7.215 8.020 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.468 9.527 7.392 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.732 9.164 5.844 1.00 0.00 H new ATOM 429 N GLU A 27 7.365 6.404 5.104 1.00 0.00 N ATOM 430 CA GLU A 27 7.112 5.643 3.886 1.00 0.00 C ATOM 431 C GLU A 27 7.708 4.242 3.987 1.00 0.00 C ATOM 432 O GLU A 27 8.347 3.899 4.980 1.00 0.00 O ATOM 433 CB GLU A 27 7.699 6.372 2.676 1.00 0.00 C ATOM 434 CG GLU A 27 6.722 7.326 2.006 1.00 0.00 C ATOM 435 CD GLU A 27 7.008 8.778 2.336 1.00 0.00 C ATOM 436 OE1 GLU A 27 8.199 9.141 2.439 1.00 0.00 O ATOM 437 OE2 GLU A 27 6.040 9.553 2.492 1.00 0.00 O ATOM 0 H GLU A 27 8.336 6.690 5.228 1.00 0.00 H new ATOM 0 HA GLU A 27 6.033 5.552 3.760 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.580 6.930 2.991 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.033 5.635 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.767 7.187 0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.707 7.079 2.318 1.00 0.00 H new ATOM 444 N LEU A 28 7.497 3.440 2.949 1.00 0.00 N ATOM 445 CA LEU A 28 8.016 2.079 2.917 1.00 0.00 C ATOM 446 C LEU A 28 8.446 1.698 1.505 1.00 0.00 C ATOM 447 O LEU A 28 7.725 1.946 0.537 1.00 0.00 O ATOM 448 CB LEU A 28 6.964 1.094 3.428 1.00 0.00 C ATOM 449 CG LEU A 28 7.386 -0.376 3.407 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.828 -1.112 4.616 1.00 0.00 C ATOM 451 CD2 LEU A 28 6.930 -1.042 2.118 1.00 0.00 C ATOM 0 H LEU A 28 6.970 3.710 2.119 1.00 0.00 H new ATOM 0 HA LEU A 28 8.888 2.033 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.701 1.366 4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.062 1.205 2.826 1.00 0.00 H new ATOM 0 HG LEU A 28 8.474 -0.422 3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.140 -2.156 4.582 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.205 -0.650 5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.739 -1.058 4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.239 -2.087 2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.844 -0.984 2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.380 -0.532 1.266 1.00 0.00 H new ATOM 463 N SER A 29 9.624 1.098 1.394 1.00 0.00 N ATOM 464 CA SER A 29 10.156 0.685 0.100 1.00 0.00 C ATOM 465 C SER A 29 9.303 -0.419 -0.515 1.00 0.00 C ATOM 466 O SER A 29 8.860 -1.336 0.177 1.00 0.00 O ATOM 467 CB SER A 29 11.600 0.207 0.248 1.00 0.00 C ATOM 468 OG SER A 29 12.308 0.333 -0.973 1.00 0.00 O ATOM 0 H SER A 29 10.231 0.886 2.186 1.00 0.00 H new ATOM 0 HA SER A 29 10.132 1.548 -0.565 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.100 0.787 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.610 -0.834 0.572 1.00 0.00 H new ATOM 0 HG SER A 29 13.146 0.817 -0.817 1.00 0.00 H new ATOM 474 N LEU A 30 9.080 -0.326 -1.822 1.00 0.00 N ATOM 475 CA LEU A 30 8.284 -1.318 -2.537 1.00 0.00 C ATOM 476 C LEU A 30 9.006 -1.780 -3.798 1.00 0.00 C ATOM 477 O LEU A 30 9.554 -0.969 -4.546 1.00 0.00 O ATOM 478 CB LEU A 30 6.912 -0.740 -2.895 1.00 0.00 C ATOM 479 CG LEU A 30 5.750 -1.261 -2.046 1.00 0.00 C ATOM 480 CD1 LEU A 30 4.450 -0.585 -2.451 1.00 0.00 C ATOM 481 CD2 LEU A 30 5.630 -2.772 -2.175 1.00 0.00 C ATOM 0 H LEU A 30 9.440 0.427 -2.408 1.00 0.00 H new ATOM 0 HA LEU A 30 8.143 -2.180 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.955 0.345 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.704 -0.959 -3.942 1.00 0.00 H new ATOM 0 HG LEU A 30 5.951 -1.021 -1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.634 -0.967 -1.837 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.539 0.492 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.243 -0.794 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.799 -3.124 -1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.452 -3.035 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.554 -3.241 -1.835 1.00 0.00 H new ATOM 493 N GLN A 31 9.003 -3.089 -4.029 1.00 0.00 N ATOM 494 CA GLN A 31 9.663 -3.659 -5.200 1.00 0.00 C ATOM 495 C GLN A 31 8.739 -4.632 -5.926 1.00 0.00 C ATOM 496 O GLN A 31 7.750 -5.102 -5.366 1.00 0.00 O ATOM 497 CB GLN A 31 10.950 -4.373 -4.788 1.00 0.00 C ATOM 498 CG GLN A 31 11.956 -3.464 -4.102 1.00 0.00 C ATOM 499 CD GLN A 31 13.382 -3.962 -4.241 1.00 0.00 C ATOM 500 OE1 GLN A 31 13.685 -4.773 -5.117 1.00 0.00 O ATOM 501 NE2 GLN A 31 14.265 -3.478 -3.376 1.00 0.00 N ATOM 0 H GLN A 31 8.552 -3.774 -3.423 1.00 0.00 H new ATOM 0 HA GLN A 31 9.909 -2.843 -5.880 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.701 -5.196 -4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.412 -4.811 -5.673 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.882 -2.462 -4.525 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.705 -3.383 -3.044 1.00 0.00 H new ATOM 0 HE21 GLN A 31 13.969 -2.808 -2.666 1.00 0.00 H new ATOM 0 HE22 GLN A 31 15.239 -3.776 -3.421 1.00 0.00 H new ATOM 510 N ILE A 32 9.072 -4.927 -7.178 1.00 0.00 N ATOM 511 CA ILE A 32 8.274 -5.844 -7.985 1.00 0.00 C ATOM 512 C ILE A 32 8.394 -7.276 -7.473 1.00 0.00 C ATOM 513 O ILE A 32 9.482 -7.729 -7.115 1.00 0.00 O ATOM 514 CB ILE A 32 8.693 -5.797 -9.468 1.00 0.00 C ATOM 515 CG1 ILE A 32 8.701 -4.353 -9.971 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.760 -6.651 -10.315 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.713 -4.098 -11.068 1.00 0.00 C ATOM 0 H ILE A 32 9.888 -4.545 -7.656 1.00 0.00 H new ATOM 0 HA ILE A 32 7.237 -5.521 -7.900 1.00 0.00 H new ATOM 0 HB ILE A 32 9.701 -6.202 -9.556 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.707 -4.100 -10.340 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.910 -3.687 -9.134 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.072 -6.605 -11.358 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.799 -7.684 -9.970 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.741 -6.276 -10.224 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.662 -3.053 -11.375 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.714 -4.319 -10.698 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.493 -4.738 -11.922 1.00 0.00 H new ATOM 529 N GLY A 33 7.268 -7.980 -7.441 1.00 0.00 N ATOM 530 CA GLY A 33 7.264 -9.353 -6.971 1.00 0.00 C ATOM 531 C GLY A 33 6.913 -9.469 -5.498 1.00 0.00 C ATOM 532 O GLY A 33 6.741 -10.573 -4.982 1.00 0.00 O ATOM 0 H GLY A 33 6.357 -7.624 -7.732 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.549 -9.931 -7.557 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.246 -9.794 -7.142 1.00 0.00 H new ATOM 536 N ASP A 34 6.808 -8.330 -4.819 1.00 0.00 N ATOM 537 CA ASP A 34 6.479 -8.315 -3.399 1.00 0.00 C ATOM 538 C ASP A 34 4.981 -8.115 -3.186 1.00 0.00 C ATOM 539 O ASP A 34 4.313 -7.458 -3.983 1.00 0.00 O ATOM 540 CB ASP A 34 7.254 -7.208 -2.685 1.00 0.00 C ATOM 541 CG ASP A 34 8.701 -7.583 -2.436 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.385 -7.983 -3.402 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.152 -7.474 -1.276 1.00 0.00 O ATOM 0 H ASP A 34 6.946 -7.407 -5.230 1.00 0.00 H new ATOM 0 HA ASP A 34 6.763 -9.280 -2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.215 -6.298 -3.283 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.771 -6.985 -1.734 1.00 0.00 H new ATOM 548 N THR A 35 4.464 -8.681 -2.100 1.00 0.00 N ATOM 549 CA THR A 35 3.049 -8.559 -1.774 1.00 0.00 C ATOM 550 C THR A 35 2.842 -7.524 -0.673 1.00 0.00 C ATOM 551 O THR A 35 3.677 -7.383 0.221 1.00 0.00 O ATOM 552 CB THR A 35 2.484 -9.911 -1.335 1.00 0.00 C ATOM 553 OG1 THR A 35 2.850 -10.929 -2.250 1.00 0.00 O ATOM 554 CG2 THR A 35 0.975 -9.918 -1.220 1.00 0.00 C ATOM 0 H THR A 35 5.005 -9.229 -1.431 1.00 0.00 H new ATOM 0 HA THR A 35 2.519 -8.230 -2.668 1.00 0.00 H new ATOM 0 HB THR A 35 2.909 -10.096 -0.349 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.481 -11.786 -1.951 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.639 -10.906 -0.905 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.663 -9.177 -0.484 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.535 -9.677 -2.188 1.00 0.00 H new ATOM 562 N VAL A 36 1.731 -6.800 -0.743 1.00 0.00 N ATOM 563 CA VAL A 36 1.430 -5.777 0.248 1.00 0.00 C ATOM 564 C VAL A 36 -0.021 -5.855 0.712 1.00 0.00 C ATOM 565 O VAL A 36 -0.934 -6.027 -0.096 1.00 0.00 O ATOM 566 CB VAL A 36 1.700 -4.365 -0.303 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.191 -4.148 -0.513 1.00 0.00 C ATOM 568 CG2 VAL A 36 0.933 -4.139 -1.597 1.00 0.00 C ATOM 0 H VAL A 36 1.027 -6.903 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 36 2.088 -5.966 1.097 1.00 0.00 H new ATOM 0 HB VAL A 36 1.351 -3.638 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.361 -3.144 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.713 -4.262 0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.569 -4.882 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.137 -3.135 -1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.247 -4.873 -2.339 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.135 -4.246 -1.410 1.00 0.00 H new ATOM 578 N HIS A 37 -0.224 -5.718 2.018 1.00 0.00 N ATOM 579 CA HIS A 37 -1.563 -5.761 2.593 1.00 0.00 C ATOM 580 C HIS A 37 -2.079 -4.348 2.842 1.00 0.00 C ATOM 581 O HIS A 37 -1.610 -3.659 3.747 1.00 0.00 O ATOM 582 CB HIS A 37 -1.554 -6.558 3.901 1.00 0.00 C ATOM 583 CG HIS A 37 -2.868 -6.546 4.623 1.00 0.00 C ATOM 584 ND1 HIS A 37 -3.403 -5.635 5.471 1.00 0.00 N flip ATOM 585 CD2 HIS A 37 -3.799 -7.557 4.513 1.00 0.00 C flip ATOM 586 CE1 HIS A 37 -4.634 -6.108 5.851 1.00 0.00 C flip ATOM 587 NE2 HIS A 37 -4.850 -7.268 5.260 1.00 0.00 N flip ATOM 0 H HIS A 37 0.522 -5.576 2.699 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.228 -6.256 1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -1.277 -7.590 3.685 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.785 -6.152 4.558 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -2.972 -4.761 5.771 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -3.687 -8.446 3.910 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.316 -5.611 6.525 1.00 0.00 H new ATOM 596 N ILE A 38 -3.043 -3.922 2.032 1.00 0.00 N ATOM 597 CA ILE A 38 -3.617 -2.589 2.160 1.00 0.00 C ATOM 598 C ILE A 38 -4.351 -2.425 3.486 1.00 0.00 C ATOM 599 O ILE A 38 -5.446 -2.955 3.673 1.00 0.00 O ATOM 600 CB ILE A 38 -4.590 -2.283 1.002 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.912 -2.543 -0.347 1.00 0.00 C ATOM 602 CG2 ILE A 38 -5.082 -0.845 1.087 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.552 -3.663 -1.138 1.00 0.00 C ATOM 0 H ILE A 38 -3.443 -4.482 1.279 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.786 -1.884 2.123 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.451 -2.945 1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.938 -1.629 -0.940 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.862 -2.783 -0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.767 -0.646 0.263 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.599 -0.693 2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.232 -0.165 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.021 -3.792 -2.081 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.502 -4.588 -0.564 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.595 -3.417 -1.339 1.00 0.00 H new ATOM 615 N LEU A 39 -3.741 -1.680 4.403 1.00 0.00 N ATOM 616 CA LEU A 39 -4.336 -1.436 5.713 1.00 0.00 C ATOM 617 C LEU A 39 -5.271 -0.230 5.661 1.00 0.00 C ATOM 618 O LEU A 39 -6.235 -0.145 6.423 1.00 0.00 O ATOM 619 CB LEU A 39 -3.241 -1.208 6.757 1.00 0.00 C ATOM 620 CG LEU A 39 -3.744 -0.901 8.168 1.00 0.00 C ATOM 621 CD1 LEU A 39 -2.704 -1.305 9.202 1.00 0.00 C ATOM 622 CD2 LEU A 39 -4.088 0.575 8.303 1.00 0.00 C ATOM 0 H LEU A 39 -2.834 -1.234 4.263 1.00 0.00 H new ATOM 0 HA LEU A 39 -4.917 -2.313 5.997 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.609 -2.095 6.798 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.610 -0.383 6.425 1.00 0.00 H new ATOM 0 HG LEU A 39 -4.650 -1.481 8.346 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.078 -1.080 10.201 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.506 -2.374 9.121 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.782 -0.751 9.026 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.444 0.775 9.314 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.200 1.175 8.106 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.867 0.834 7.586 1.00 0.00 H new ATOM 634 N GLU A 40 -4.981 0.697 4.753 1.00 0.00 N ATOM 635 CA GLU A 40 -5.793 1.897 4.591 1.00 0.00 C ATOM 636 C GLU A 40 -5.750 2.381 3.144 1.00 0.00 C ATOM 637 O GLU A 40 -4.764 2.161 2.440 1.00 0.00 O ATOM 638 CB GLU A 40 -5.298 3.003 5.527 1.00 0.00 C ATOM 639 CG GLU A 40 -6.359 3.501 6.494 1.00 0.00 C ATOM 640 CD GLU A 40 -5.795 3.822 7.865 1.00 0.00 C ATOM 641 OE1 GLU A 40 -4.624 4.254 7.938 1.00 0.00 O ATOM 642 OE2 GLU A 40 -6.521 3.641 8.864 1.00 0.00 O ATOM 0 H GLU A 40 -4.186 0.639 4.116 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.824 1.652 4.847 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.445 2.632 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.941 3.841 4.929 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.831 4.393 6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.138 2.745 6.594 1.00 0.00 H new ATOM 649 N THR A 41 -6.821 3.033 2.703 1.00 0.00 N ATOM 650 CA THR A 41 -6.893 3.538 1.335 1.00 0.00 C ATOM 651 C THR A 41 -7.335 4.998 1.307 1.00 0.00 C ATOM 652 O THR A 41 -7.713 5.563 2.333 1.00 0.00 O ATOM 653 CB THR A 41 -7.860 2.690 0.506 1.00 0.00 C ATOM 654 OG1 THR A 41 -7.864 3.110 -0.845 1.00 0.00 O ATOM 655 CG2 THR A 41 -9.285 2.747 1.009 1.00 0.00 C ATOM 0 H THR A 41 -7.648 3.224 3.269 1.00 0.00 H new ATOM 0 HA THR A 41 -5.894 3.473 0.903 1.00 0.00 H new ATOM 0 HB THR A 41 -7.499 1.666 0.599 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.016 2.860 -1.268 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.919 2.124 0.378 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.324 2.381 2.035 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.641 3.777 0.977 1.00 0.00 H new ATOM 663 N TYR A 42 -7.288 5.601 0.122 1.00 0.00 N ATOM 664 CA TYR A 42 -7.685 6.994 -0.045 1.00 0.00 C ATOM 665 C TYR A 42 -7.610 7.417 -1.510 1.00 0.00 C ATOM 666 O TYR A 42 -7.295 8.568 -1.818 1.00 0.00 O ATOM 667 CB TYR A 42 -6.797 7.904 0.804 1.00 0.00 C ATOM 668 CG TYR A 42 -7.268 9.341 0.849 1.00 0.00 C ATOM 669 CD1 TYR A 42 -8.438 9.688 1.513 1.00 0.00 C ATOM 670 CD2 TYR A 42 -6.542 10.350 0.229 1.00 0.00 C ATOM 671 CE1 TYR A 42 -8.872 10.998 1.554 1.00 0.00 C ATOM 672 CE2 TYR A 42 -6.969 11.662 0.267 1.00 0.00 C ATOM 673 CZ TYR A 42 -8.135 11.982 0.931 1.00 0.00 C ATOM 674 OH TYR A 42 -8.563 13.288 0.972 1.00 0.00 O ATOM 0 H TYR A 42 -6.979 5.145 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 42 -8.719 7.089 0.287 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.756 7.512 1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.781 7.876 0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -9.017 8.921 2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.628 10.104 -0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.785 11.251 2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.393 12.434 -0.221 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.929 13.855 0.485 1.00 0.00 H new ATOM 684 N GLU A 43 -7.902 6.484 -2.412 1.00 0.00 N ATOM 685 CA GLU A 43 -7.869 6.763 -3.843 1.00 0.00 C ATOM 686 C GLU A 43 -6.488 7.242 -4.275 1.00 0.00 C ATOM 687 O GLU A 43 -6.153 8.419 -4.129 1.00 0.00 O ATOM 688 CB GLU A 43 -8.925 7.813 -4.204 1.00 0.00 C ATOM 689 CG GLU A 43 -9.780 7.426 -5.400 1.00 0.00 C ATOM 690 CD GLU A 43 -9.003 7.438 -6.701 1.00 0.00 C ATOM 691 OE1 GLU A 43 -8.847 8.529 -7.289 1.00 0.00 O ATOM 692 OE2 GLU A 43 -8.551 6.356 -7.132 1.00 0.00 O ATOM 0 H GLU A 43 -8.164 5.527 -2.176 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.092 5.837 -4.373 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.572 7.977 -3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.428 8.760 -4.414 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.195 6.431 -5.238 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.622 8.114 -5.478 1.00 0.00 H new ATOM 699 N GLY A 44 -5.688 6.324 -4.805 1.00 0.00 N ATOM 700 CA GLY A 44 -4.350 6.670 -5.249 1.00 0.00 C ATOM 701 C GLY A 44 -3.421 6.977 -4.092 1.00 0.00 C ATOM 702 O GLY A 44 -2.538 7.827 -4.201 1.00 0.00 O ATOM 0 H GLY A 44 -5.942 5.345 -4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.939 5.846 -5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.401 7.535 -5.910 1.00 0.00 H new ATOM 706 N TRP A 45 -3.626 6.281 -2.979 1.00 0.00 N ATOM 707 CA TRP A 45 -2.809 6.476 -1.786 1.00 0.00 C ATOM 708 C TRP A 45 -3.276 5.543 -0.675 1.00 0.00 C ATOM 709 O TRP A 45 -4.192 5.873 0.079 1.00 0.00 O ATOM 710 CB TRP A 45 -2.901 7.933 -1.323 1.00 0.00 C ATOM 711 CG TRP A 45 -1.630 8.521 -0.763 1.00 0.00 C ATOM 712 CD1 TRP A 45 -1.536 9.694 -0.072 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.285 7.997 -0.839 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.235 9.939 0.284 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.551 8.916 -0.172 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.300 6.852 -1.398 1.00 0.00 C ATOM 717 CZ2 TRP A 45 1.925 8.728 -0.053 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.665 6.670 -1.275 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.463 7.603 -0.608 1.00 0.00 C ATOM 0 H TRP A 45 -4.354 5.574 -2.878 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.771 6.246 -2.025 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.222 8.544 -2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.679 8.005 -0.563 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.370 10.339 0.162 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.094 10.752 0.805 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.306 6.124 -1.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.544 9.448 0.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.123 5.790 -1.702 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.526 7.431 -0.530 1.00 0.00 H new ATOM 730 N TYR A 46 -2.659 4.368 -0.588 1.00 0.00 N ATOM 731 CA TYR A 46 -3.036 3.384 0.422 1.00 0.00 C ATOM 732 C TYR A 46 -1.868 3.060 1.349 1.00 0.00 C ATOM 733 O TYR A 46 -0.709 3.062 0.932 1.00 0.00 O ATOM 734 CB TYR A 46 -3.529 2.097 -0.246 1.00 0.00 C ATOM 735 CG TYR A 46 -4.363 2.319 -1.491 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.207 3.418 -1.605 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.309 1.423 -2.550 1.00 0.00 C ATOM 738 CE1 TYR A 46 -5.969 3.618 -2.740 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.068 1.615 -3.688 1.00 0.00 C ATOM 740 CZ TYR A 46 -5.896 2.714 -3.778 1.00 0.00 C ATOM 741 OH TYR A 46 -6.655 2.908 -4.910 1.00 0.00 O ATOM 0 H TYR A 46 -1.899 4.075 -1.202 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.839 3.817 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.666 1.483 -0.506 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.118 1.530 0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.268 4.127 -0.793 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.662 0.561 -2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.618 4.478 -2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.013 0.908 -4.503 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.185 3.727 -4.812 1.00 0.00 H new ATOM 751 N ARG A 47 -2.191 2.771 2.606 1.00 0.00 N ATOM 752 CA ARG A 47 -1.180 2.430 3.601 1.00 0.00 C ATOM 753 C ARG A 47 -1.324 0.974 4.024 1.00 0.00 C ATOM 754 O ARG A 47 -2.405 0.538 4.419 1.00 0.00 O ATOM 755 CB ARG A 47 -1.301 3.342 4.825 1.00 0.00 C ATOM 756 CG ARG A 47 -0.216 3.112 5.865 1.00 0.00 C ATOM 757 CD ARG A 47 -0.494 3.888 7.142 1.00 0.00 C ATOM 758 NE ARG A 47 0.723 4.459 7.713 1.00 0.00 N ATOM 759 CZ ARG A 47 0.731 5.390 8.664 1.00 0.00 C ATOM 760 NH1 ARG A 47 -0.411 5.854 9.156 1.00 0.00 N ATOM 761 NH2 ARG A 47 1.883 5.855 9.125 1.00 0.00 N ATOM 0 H ARG A 47 -3.148 2.766 2.960 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.197 2.574 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.265 4.381 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.275 3.187 5.288 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.148 2.048 6.092 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.749 3.413 5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.205 4.687 6.933 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.962 3.228 7.872 1.00 0.00 H new ATOM 0 HE ARG A 47 1.620 4.124 7.362 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.300 5.497 8.805 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.400 6.568 9.885 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.763 5.499 8.751 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.890 6.569 9.854 1.00 0.00 H new ATOM 775 N GLY A 48 -0.232 0.222 3.937 1.00 0.00 N ATOM 776 CA GLY A 48 -0.271 -1.177 4.311 1.00 0.00 C ATOM 777 C GLY A 48 1.075 -1.701 4.766 1.00 0.00 C ATOM 778 O GLY A 48 1.989 -0.925 5.046 1.00 0.00 O ATOM 0 H GLY A 48 0.676 0.556 3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.998 -1.314 5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.617 -1.766 3.461 1.00 0.00 H new ATOM 782 N TYR A 49 1.196 -3.021 4.835 1.00 0.00 N ATOM 783 CA TYR A 49 2.440 -3.653 5.258 1.00 0.00 C ATOM 784 C TYR A 49 2.792 -4.822 4.343 1.00 0.00 C ATOM 785 O TYR A 49 1.976 -5.716 4.119 1.00 0.00 O ATOM 786 CB TYR A 49 2.327 -4.138 6.704 1.00 0.00 C ATOM 787 CG TYR A 49 1.089 -4.964 6.973 1.00 0.00 C ATOM 788 CD1 TYR A 49 -0.113 -4.359 7.319 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.122 -6.351 6.883 1.00 0.00 C ATOM 790 CE1 TYR A 49 -1.245 -5.111 7.567 1.00 0.00 C ATOM 791 CE2 TYR A 49 -0.005 -7.110 7.129 1.00 0.00 C ATOM 792 CZ TYR A 49 -1.187 -6.485 7.469 1.00 0.00 C ATOM 793 OH TYR A 49 -2.312 -7.237 7.715 1.00 0.00 O ATOM 0 H TYR A 49 0.448 -3.675 4.604 1.00 0.00 H new ATOM 0 HA TYR A 49 3.236 -2.911 5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.209 -4.730 6.949 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.328 -3.274 7.369 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.163 -3.283 7.395 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.045 -6.843 6.616 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.171 -4.625 7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.039 -8.187 7.056 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.101 -8.187 7.602 1.00 0.00 H new ATOM 803 N THR A 50 4.011 -4.805 3.816 1.00 0.00 N ATOM 804 CA THR A 50 4.473 -5.863 2.924 1.00 0.00 C ATOM 805 C THR A 50 4.478 -7.212 3.638 1.00 0.00 C ATOM 806 O THR A 50 4.757 -7.290 4.834 1.00 0.00 O ATOM 807 CB THR A 50 5.873 -5.543 2.396 1.00 0.00 C ATOM 808 OG1 THR A 50 6.499 -4.551 3.192 1.00 0.00 O ATOM 809 CG2 THR A 50 5.876 -5.056 0.962 1.00 0.00 C ATOM 0 H THR A 50 4.697 -4.071 3.991 1.00 0.00 H new ATOM 0 HA THR A 50 3.783 -5.921 2.082 1.00 0.00 H new ATOM 0 HB THR A 50 6.420 -6.485 2.443 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.393 -4.363 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.900 -4.847 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.450 -5.824 0.316 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.281 -4.146 0.886 1.00 0.00 H new ATOM 817 N LEU A 51 4.168 -8.271 2.896 1.00 0.00 N ATOM 818 CA LEU A 51 4.138 -9.617 3.458 1.00 0.00 C ATOM 819 C LEU A 51 5.486 -9.980 4.074 1.00 0.00 C ATOM 820 O LEU A 51 5.555 -10.755 5.027 1.00 0.00 O ATOM 821 CB LEU A 51 3.765 -10.635 2.379 1.00 0.00 C ATOM 822 CG LEU A 51 2.264 -10.887 2.218 1.00 0.00 C ATOM 823 CD1 LEU A 51 1.705 -11.580 3.450 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.530 -9.581 1.958 1.00 0.00 C ATOM 0 H LEU A 51 3.934 -8.223 1.904 1.00 0.00 H new ATOM 0 HA LEU A 51 3.383 -9.639 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.165 -10.293 1.424 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.254 -11.581 2.609 1.00 0.00 H new ATOM 0 HG LEU A 51 2.114 -11.541 1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.637 -11.751 3.318 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.211 -12.535 3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.866 -10.951 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.464 -9.779 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.687 -8.902 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.912 -9.124 1.045 1.00 0.00 H new ATOM 836 N ARG A 52 6.555 -9.415 3.522 1.00 0.00 N ATOM 837 CA ARG A 52 7.900 -9.678 4.019 1.00 0.00 C ATOM 838 C ARG A 52 8.196 -8.834 5.255 1.00 0.00 C ATOM 839 O ARG A 52 8.824 -9.305 6.204 1.00 0.00 O ATOM 840 CB ARG A 52 8.935 -9.391 2.930 1.00 0.00 C ATOM 841 CG ARG A 52 8.901 -10.387 1.781 1.00 0.00 C ATOM 842 CD ARG A 52 10.301 -10.831 1.385 1.00 0.00 C ATOM 843 NE ARG A 52 10.880 -11.750 2.364 1.00 0.00 N ATOM 844 CZ ARG A 52 10.577 -13.043 2.437 1.00 0.00 C ATOM 845 NH1 ARG A 52 9.704 -13.576 1.591 1.00 0.00 N ATOM 846 NH2 ARG A 52 11.148 -13.807 3.358 1.00 0.00 N ATOM 0 H ARG A 52 6.516 -8.772 2.731 1.00 0.00 H new ATOM 0 HA ARG A 52 7.959 -10.730 4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.767 -8.389 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 52 9.930 -9.396 3.375 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.311 -11.257 2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.405 -9.936 0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.266 -11.315 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.944 -9.957 1.284 1.00 0.00 H new ATOM 0 HE ARG A 52 11.556 -11.377 3.030 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.262 -12.993 0.880 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.476 -14.568 1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.820 -13.403 4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.915 -14.799 3.414 1.00 0.00 H new ATOM 860 N LYS A 53 7.737 -7.587 5.238 1.00 0.00 N ATOM 861 CA LYS A 53 7.952 -6.678 6.358 1.00 0.00 C ATOM 862 C LYS A 53 6.650 -6.437 7.117 1.00 0.00 C ATOM 863 O LYS A 53 6.034 -5.378 6.994 1.00 0.00 O ATOM 864 CB LYS A 53 8.522 -5.348 5.861 1.00 0.00 C ATOM 865 CG LYS A 53 10.040 -5.274 5.923 1.00 0.00 C ATOM 866 CD LYS A 53 10.661 -5.317 4.535 1.00 0.00 C ATOM 867 CE LYS A 53 10.607 -3.957 3.858 1.00 0.00 C ATOM 868 NZ LYS A 53 10.419 -4.076 2.387 1.00 0.00 N ATOM 0 H LYS A 53 7.214 -7.183 4.461 1.00 0.00 H new ATOM 0 HA LYS A 53 8.669 -7.139 7.038 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.201 -5.187 4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 53 8.103 -4.537 6.457 1.00 0.00 H new ATOM 0 HG2 LYS A 53 10.340 -4.355 6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.421 -6.104 6.518 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.697 -5.647 4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.136 -6.050 3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.790 -3.373 4.282 1.00 0.00 H new ATOM 0 HE3 LYS A 53 11.529 -3.413 4.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.387 -3.127 1.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.211 -4.612 1.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.527 -4.573 2.190 1.00 0.00 H new ATOM 882 N LYS A 54 6.236 -7.428 7.902 1.00 0.00 N ATOM 883 CA LYS A 54 5.007 -7.324 8.680 1.00 0.00 C ATOM 884 C LYS A 54 5.198 -6.432 9.907 1.00 0.00 C ATOM 885 O LYS A 54 4.228 -6.053 10.564 1.00 0.00 O ATOM 886 CB LYS A 54 4.538 -8.713 9.117 1.00 0.00 C ATOM 887 CG LYS A 54 3.705 -9.432 8.069 1.00 0.00 C ATOM 888 CD LYS A 54 3.408 -10.864 8.480 1.00 0.00 C ATOM 889 CE LYS A 54 2.069 -11.335 7.933 1.00 0.00 C ATOM 890 NZ LYS A 54 0.926 -10.687 8.630 1.00 0.00 N ATOM 0 H LYS A 54 6.734 -8.311 8.016 1.00 0.00 H new ATOM 0 HA LYS A 54 4.248 -6.870 8.043 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.409 -9.322 9.357 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.953 -8.619 10.032 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.769 -8.895 7.915 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.235 -9.428 7.116 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.201 -11.519 8.118 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.404 -10.938 9.567 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.015 -11.116 6.867 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.993 -12.417 8.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.056 -11.226 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.110 -10.667 9.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.812 -9.714 8.280 1.00 0.00 H new ATOM 904 N SER A 55 6.449 -6.100 10.214 1.00 0.00 N ATOM 905 CA SER A 55 6.755 -5.256 11.363 1.00 0.00 C ATOM 906 C SER A 55 6.753 -3.780 10.976 1.00 0.00 C ATOM 907 O SER A 55 6.445 -2.915 11.796 1.00 0.00 O ATOM 908 CB SER A 55 8.113 -5.637 11.953 1.00 0.00 C ATOM 909 OG SER A 55 9.039 -5.971 10.933 1.00 0.00 O ATOM 0 H SER A 55 7.266 -6.403 9.683 1.00 0.00 H new ATOM 0 HA SER A 55 5.980 -5.415 12.113 1.00 0.00 H new ATOM 0 HB2 SER A 55 8.502 -4.807 12.543 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.994 -6.482 12.631 1.00 0.00 H new ATOM 0 HG SER A 55 9.899 -6.209 11.337 1.00 0.00 H new ATOM 915 N LYS A 56 7.104 -3.499 9.724 1.00 0.00 N ATOM 916 CA LYS A 56 7.144 -2.125 9.234 1.00 0.00 C ATOM 917 C LYS A 56 5.892 -1.793 8.428 1.00 0.00 C ATOM 918 O LYS A 56 5.271 -2.673 7.835 1.00 0.00 O ATOM 919 CB LYS A 56 8.393 -1.906 8.375 1.00 0.00 C ATOM 920 CG LYS A 56 9.157 -0.639 8.724 1.00 0.00 C ATOM 921 CD LYS A 56 8.666 0.550 7.913 1.00 0.00 C ATOM 922 CE LYS A 56 8.817 1.851 8.684 1.00 0.00 C ATOM 923 NZ LYS A 56 8.222 1.763 10.046 1.00 0.00 N ATOM 0 H LYS A 56 7.364 -4.202 9.032 1.00 0.00 H new ATOM 0 HA LYS A 56 7.181 -1.460 10.097 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.057 -2.763 8.488 1.00 0.00 H new ATOM 0 HB3 LYS A 56 8.100 -1.866 7.326 1.00 0.00 H new ATOM 0 HG2 LYS A 56 9.045 -0.427 9.787 1.00 0.00 H new ATOM 0 HG3 LYS A 56 10.220 -0.792 8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.226 0.612 6.980 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.619 0.403 7.647 1.00 0.00 H new ATOM 0 HE2 LYS A 56 9.874 2.104 8.766 1.00 0.00 H new ATOM 0 HE3 LYS A 56 8.338 2.659 8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 7.851 2.694 10.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.448 1.069 10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.951 1.465 10.725 1.00 0.00 H new ATOM 937 N LYS A 57 5.530 -0.513 8.412 1.00 0.00 N ATOM 938 CA LYS A 57 4.355 -0.058 7.679 1.00 0.00 C ATOM 939 C LYS A 57 4.699 1.139 6.797 1.00 0.00 C ATOM 940 O LYS A 57 5.686 1.834 7.037 1.00 0.00 O ATOM 941 CB LYS A 57 3.233 0.313 8.653 1.00 0.00 C ATOM 942 CG LYS A 57 2.010 -0.585 8.541 1.00 0.00 C ATOM 943 CD LYS A 57 1.691 -1.265 9.863 1.00 0.00 C ATOM 944 CE LYS A 57 0.541 -2.249 9.718 1.00 0.00 C ATOM 945 NZ LYS A 57 -0.089 -2.564 11.031 1.00 0.00 N ATOM 0 H LYS A 57 6.035 0.227 8.899 1.00 0.00 H new ATOM 0 HA LYS A 57 4.014 -0.872 7.040 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.617 0.265 9.672 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.933 1.346 8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.152 0.006 8.219 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.182 -1.341 7.775 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.575 -1.788 10.228 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.436 -0.512 10.609 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.210 -1.834 9.045 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.905 -3.169 9.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.868 -3.238 10.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.621 -2.984 11.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.460 -1.690 11.457 1.00 0.00 H new ATOM 959 N GLY A 58 3.881 1.372 5.775 1.00 0.00 N ATOM 960 CA GLY A 58 4.120 2.485 4.875 1.00 0.00 C ATOM 961 C GLY A 58 2.959 2.735 3.933 1.00 0.00 C ATOM 962 O GLY A 58 1.901 2.120 4.064 1.00 0.00 O ATOM 0 H GLY A 58 3.058 0.811 5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.309 3.385 5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.020 2.289 4.292 1.00 0.00 H new ATOM 966 N ILE A 59 3.159 3.639 2.981 1.00 0.00 N ATOM 967 CA ILE A 59 2.124 3.970 2.009 1.00 0.00 C ATOM 968 C ILE A 59 2.629 3.770 0.584 1.00 0.00 C ATOM 969 O ILE A 59 3.832 3.828 0.329 1.00 0.00 O ATOM 970 CB ILE A 59 1.635 5.425 2.174 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.818 6.358 2.454 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.604 5.510 3.290 1.00 0.00 C ATOM 973 CD1 ILE A 59 2.415 7.791 2.725 1.00 0.00 C ATOM 0 H ILE A 59 4.030 4.157 2.861 1.00 0.00 H new ATOM 0 HA ILE A 59 1.288 3.296 2.195 1.00 0.00 H new ATOM 0 HB ILE A 59 1.163 5.744 1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.373 5.978 3.312 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.496 6.336 1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.267 6.541 3.396 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.247 4.873 3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.052 5.177 4.226 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.306 8.390 2.914 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.886 8.190 1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.762 7.827 3.597 1.00 0.00 H new ATOM 985 N PHE A 60 1.705 3.533 -0.339 1.00 0.00 N ATOM 986 CA PHE A 60 2.060 3.320 -1.737 1.00 0.00 C ATOM 987 C PHE A 60 0.892 3.678 -2.654 1.00 0.00 C ATOM 988 O PHE A 60 -0.270 3.524 -2.280 1.00 0.00 O ATOM 989 CB PHE A 60 2.473 1.865 -1.964 1.00 0.00 C ATOM 990 CG PHE A 60 1.431 0.870 -1.535 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.222 0.778 -2.206 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.662 0.027 -0.460 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.736 -0.136 -1.813 1.00 0.00 C ATOM 994 CE2 PHE A 60 0.706 -0.891 -0.064 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.494 -0.971 -0.741 1.00 0.00 C ATOM 0 H PHE A 60 0.705 3.483 -0.145 1.00 0.00 H new ATOM 0 HA PHE A 60 2.901 3.971 -1.976 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.690 1.718 -3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.397 1.669 -1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 60 0.027 1.428 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.599 0.087 0.075 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.674 -0.197 -2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 60 0.898 -1.544 0.774 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.242 -1.686 -0.432 1.00 0.00 H new ATOM 1005 N PRO A 61 1.187 4.158 -3.873 1.00 0.00 N ATOM 1006 CA PRO A 61 0.157 4.534 -4.842 1.00 0.00 C ATOM 1007 C PRO A 61 -0.451 3.323 -5.541 1.00 0.00 C ATOM 1008 O PRO A 61 0.243 2.352 -5.843 1.00 0.00 O ATOM 1009 CB PRO A 61 0.922 5.403 -5.838 1.00 0.00 C ATOM 1010 CG PRO A 61 2.313 4.871 -5.808 1.00 0.00 C ATOM 1011 CD PRO A 61 2.548 4.375 -4.404 1.00 0.00 C ATOM 0 HA PRO A 61 -0.687 5.039 -4.372 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.492 5.333 -6.837 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.893 6.454 -5.551 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.436 4.064 -6.531 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.032 5.647 -6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.131 3.454 -4.398 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.098 5.104 -3.809 1.00 0.00 H new ATOM 1019 N ALA A 62 -1.753 3.391 -5.795 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.471 2.306 -6.459 1.00 0.00 C ATOM 1021 C ALA A 62 -2.049 2.152 -7.920 1.00 0.00 C ATOM 1022 O ALA A 62 -2.431 1.189 -8.585 1.00 0.00 O ATOM 1023 CB ALA A 62 -3.971 2.542 -6.369 1.00 0.00 C ATOM 0 H ALA A 62 -2.337 4.191 -5.550 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.217 1.379 -5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.498 1.728 -6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.271 2.582 -5.322 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.221 3.486 -6.854 1.00 0.00 H new ATOM 1029 N SER A 63 -1.276 3.112 -8.422 1.00 0.00 N ATOM 1030 CA SER A 63 -0.822 3.090 -9.811 1.00 0.00 C ATOM 1031 C SER A 63 -0.221 1.738 -10.199 1.00 0.00 C ATOM 1032 O SER A 63 -0.209 1.380 -11.377 1.00 0.00 O ATOM 1033 CB SER A 63 0.208 4.197 -10.043 1.00 0.00 C ATOM 1034 OG SER A 63 -0.289 5.454 -9.619 1.00 0.00 O ATOM 0 H SER A 63 -0.950 3.917 -7.887 1.00 0.00 H new ATOM 0 HA SER A 63 -1.695 3.258 -10.441 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.125 3.964 -9.502 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.465 4.242 -11.101 1.00 0.00 H new ATOM 0 HG SER A 63 0.389 6.144 -9.777 1.00 0.00 H new ATOM 1040 N TYR A 64 0.278 0.991 -9.219 1.00 0.00 N ATOM 1041 CA TYR A 64 0.875 -0.314 -9.498 1.00 0.00 C ATOM 1042 C TYR A 64 0.423 -1.372 -8.495 1.00 0.00 C ATOM 1043 O TYR A 64 1.137 -2.341 -8.242 1.00 0.00 O ATOM 1044 CB TYR A 64 2.403 -0.211 -9.494 1.00 0.00 C ATOM 1045 CG TYR A 64 2.980 0.318 -8.200 1.00 0.00 C ATOM 1046 CD1 TYR A 64 3.154 -0.514 -7.101 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.354 1.650 -8.080 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.684 -0.033 -5.919 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.885 2.138 -6.900 1.00 0.00 C ATOM 1050 CZ TYR A 64 4.046 1.292 -5.824 1.00 0.00 C ATOM 1051 OH TYR A 64 4.575 1.774 -4.648 1.00 0.00 O ATOM 0 H TYR A 64 0.282 1.261 -8.235 1.00 0.00 H new ATOM 0 HA TYR A 64 0.534 -0.624 -10.486 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.824 -1.197 -9.691 1.00 0.00 H new ATOM 0 HB3 TYR A 64 2.715 0.439 -10.312 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.870 -1.554 -7.172 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.228 2.315 -8.921 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.814 -0.693 -5.074 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.172 3.176 -6.822 1.00 0.00 H new ATOM 0 HH TYR A 64 5.193 2.509 -4.844 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.767 -1.191 -7.933 1.00 0.00 N ATOM 1062 CA ILE A 65 -1.301 -2.146 -6.967 1.00 0.00 C ATOM 1063 C ILE A 65 -2.410 -2.993 -7.583 1.00 0.00 C ATOM 1064 O ILE A 65 -3.282 -2.479 -8.283 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.847 -1.439 -5.711 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.795 -0.494 -5.130 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -2.275 -2.464 -4.669 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.517 -1.174 -4.806 1.00 0.00 C ATOM 0 H ILE A 65 -1.377 -0.397 -8.127 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.472 -2.792 -6.677 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.719 -0.851 -5.997 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.611 0.312 -5.840 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.191 -0.036 -4.224 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.658 -1.949 -3.788 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.055 -3.101 -5.085 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -1.418 -3.076 -4.387 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.215 -0.443 -4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.347 -1.962 -4.072 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.936 -1.608 -5.714 1.00 0.00 H new ATOM 1080 N HIS A 66 -2.365 -4.295 -7.318 1.00 0.00 N ATOM 1081 CA HIS A 66 -3.365 -5.219 -7.843 1.00 0.00 C ATOM 1082 C HIS A 66 -3.822 -6.193 -6.764 1.00 0.00 C ATOM 1083 O HIS A 66 -3.017 -6.938 -6.204 1.00 0.00 O ATOM 1084 CB HIS A 66 -2.798 -5.990 -9.038 1.00 0.00 C ATOM 1085 CG HIS A 66 -3.775 -6.944 -9.654 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -4.773 -6.547 -10.517 1.00 0.00 N ATOM 1087 CD2 HIS A 66 -3.901 -8.287 -9.528 1.00 0.00 C ATOM 1088 CE1 HIS A 66 -5.473 -7.603 -10.894 1.00 0.00 C ATOM 1089 NE2 HIS A 66 -4.963 -8.671 -10.308 1.00 0.00 N ATOM 0 H HIS A 66 -1.646 -4.734 -6.743 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.227 -4.638 -8.171 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.470 -5.279 -9.796 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.915 -6.543 -8.717 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.281 -8.935 -8.926 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.318 -7.594 -11.567 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -5.303 -9.626 -10.417 1.00 0.00 H new ATOM 1098 N LEU A 67 -5.119 -6.185 -6.475 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.682 -7.067 -5.461 1.00 0.00 C ATOM 1100 C LEU A 67 -5.686 -8.516 -5.938 1.00 0.00 C ATOM 1101 O LEU A 67 -6.147 -8.815 -7.040 1.00 0.00 O ATOM 1102 CB LEU A 67 -7.106 -6.632 -5.109 1.00 0.00 C ATOM 1103 CG LEU A 67 -7.203 -5.451 -4.142 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -6.491 -5.773 -2.837 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -6.618 -4.197 -4.774 1.00 0.00 C ATOM 0 H LEU A 67 -5.800 -5.577 -6.930 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.057 -6.998 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.628 -6.371 -6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.632 -7.482 -4.674 1.00 0.00 H new ATOM 0 HG LEU A 67 -8.255 -5.268 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.569 -4.922 -2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.952 -6.647 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.440 -5.981 -3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -6.695 -3.366 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -5.570 -4.368 -5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -7.169 -3.957 -5.683 1.00 0.00 H new ATOM 1117 N LYS A 68 -5.168 -9.410 -5.103 1.00 0.00 N ATOM 1118 CA LYS A 68 -5.112 -10.828 -5.441 1.00 0.00 C ATOM 1119 C LYS A 68 -6.307 -11.573 -4.855 1.00 0.00 C ATOM 1120 O LYS A 68 -7.195 -10.968 -4.255 1.00 0.00 O ATOM 1121 CB LYS A 68 -3.809 -11.445 -4.924 1.00 0.00 C ATOM 1122 CG LYS A 68 -2.675 -11.405 -5.934 1.00 0.00 C ATOM 1123 CD LYS A 68 -1.479 -12.217 -5.464 1.00 0.00 C ATOM 1124 CE LYS A 68 -0.657 -12.727 -6.636 1.00 0.00 C ATOM 1125 NZ LYS A 68 0.426 -13.649 -6.195 1.00 0.00 N ATOM 0 H LYS A 68 -4.781 -9.179 -4.188 1.00 0.00 H new ATOM 0 HA LYS A 68 -5.145 -10.920 -6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.500 -10.917 -4.022 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.995 -12.481 -4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.025 -11.792 -6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.371 -10.371 -6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -0.852 -11.602 -4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.823 -13.060 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.310 -13.244 -7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.220 -11.882 -7.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.964 -13.975 -7.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.064 -13.149 -5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.008 -14.468 -5.710 1.00 0.00 H new