USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=16 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 66 HIS :FLIP no HD1:sc= -0.0758 F(o=-0.72,f=-0.076) USER MOD Set 1.2: A 68 LYS NZ :NH3+ 179:sc= 0 (180deg=0) USER MOD Set 2.1: A 37 HIS : no HD1:sc= -0.279 K(o=0.43,f=-0.4) USER MOD Set 2.2: A 49 TYR OH : rot 118:sc= 0.708 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 F(o=-0.62,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.212 USER MOD Single : A 29 SER OG : rot 17:sc= 0.17 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 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot -30:sc= -0.494 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0702 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.933 USER MOD ----------------------------------------------------------------- ATOM 224 N TYR A 13 -4.551 -9.540 0.554 1.00 0.00 N ATOM 225 CA TYR A 13 -3.535 -8.557 0.200 1.00 0.00 C ATOM 226 C TYR A 13 -3.345 -8.495 -1.312 1.00 0.00 C ATOM 227 O TYR A 13 -3.850 -9.345 -2.045 1.00 0.00 O ATOM 228 CB TYR A 13 -2.205 -8.894 0.879 1.00 0.00 C ATOM 229 CG TYR A 13 -1.863 -10.367 0.852 1.00 0.00 C ATOM 230 CD1 TYR A 13 -1.728 -11.047 -0.354 1.00 0.00 C ATOM 231 CD2 TYR A 13 -1.675 -11.077 2.030 1.00 0.00 C ATOM 232 CE1 TYR A 13 -1.414 -12.392 -0.381 1.00 0.00 C ATOM 233 CE2 TYR A 13 -1.361 -12.423 2.010 1.00 0.00 C ATOM 234 CZ TYR A 13 -1.233 -13.075 0.802 1.00 0.00 C ATOM 235 OH TYR A 13 -0.921 -14.416 0.777 1.00 0.00 O ATOM 0 HA TYR A 13 -3.873 -7.581 0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.406 -8.336 0.390 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.241 -8.558 1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.871 -10.515 -1.283 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.776 -10.569 2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.311 -12.906 -1.325 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.217 -12.961 2.935 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.826 -14.747 1.695 1.00 0.00 H new ATOM 245 N GLY A 14 -2.614 -7.485 -1.772 1.00 0.00 N ATOM 246 CA GLY A 14 -2.371 -7.333 -3.195 1.00 0.00 C ATOM 247 C GLY A 14 -0.894 -7.346 -3.535 1.00 0.00 C ATOM 248 O GLY A 14 -0.054 -7.611 -2.673 1.00 0.00 O ATOM 0 H GLY A 14 -2.186 -6.769 -1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.872 -8.137 -3.734 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.811 -6.397 -3.538 1.00 0.00 H new ATOM 252 N VAL A 15 -0.575 -7.061 -4.793 1.00 0.00 N ATOM 253 CA VAL A 15 0.811 -7.042 -5.243 1.00 0.00 C ATOM 254 C VAL A 15 1.220 -5.646 -5.702 1.00 0.00 C ATOM 255 O VAL A 15 0.391 -4.871 -6.183 1.00 0.00 O ATOM 256 CB VAL A 15 1.045 -8.036 -6.395 1.00 0.00 C ATOM 257 CG1 VAL A 15 2.518 -8.090 -6.770 1.00 0.00 C ATOM 258 CG2 VAL A 15 0.535 -9.420 -6.018 1.00 0.00 C ATOM 0 H VAL A 15 -1.257 -6.840 -5.518 1.00 0.00 H new ATOM 0 HA VAL A 15 1.422 -7.337 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 15 0.486 -7.689 -7.264 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.660 -8.799 -7.586 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.849 -7.101 -7.087 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.102 -8.409 -5.907 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.709 -10.109 -6.844 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.064 -9.774 -5.133 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.533 -9.369 -5.807 1.00 0.00 H new ATOM 268 N ALA A 16 2.501 -5.333 -5.548 1.00 0.00 N ATOM 269 CA ALA A 16 3.027 -4.033 -5.946 1.00 0.00 C ATOM 270 C ALA A 16 4.225 -4.190 -6.871 1.00 0.00 C ATOM 271 O ALA A 16 5.320 -4.537 -6.428 1.00 0.00 O ATOM 272 CB ALA A 16 3.418 -3.227 -4.716 1.00 0.00 C ATOM 0 H ALA A 16 3.196 -5.964 -5.149 1.00 0.00 H new ATOM 0 HA ALA A 16 2.245 -3.501 -6.488 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.810 -2.258 -5.025 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.542 -3.080 -4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.183 -3.765 -4.156 1.00 0.00 H new ATOM 278 N PHE A 17 4.020 -3.933 -8.160 1.00 0.00 N ATOM 279 CA PHE A 17 5.103 -4.051 -9.130 1.00 0.00 C ATOM 280 C PHE A 17 5.697 -2.684 -9.448 1.00 0.00 C ATOM 281 O PHE A 17 5.231 -1.985 -10.348 1.00 0.00 O ATOM 282 CB PHE A 17 4.602 -4.716 -10.413 1.00 0.00 C ATOM 283 CG PHE A 17 3.276 -4.193 -10.889 1.00 0.00 C ATOM 284 CD1 PHE A 17 2.092 -4.751 -10.431 1.00 0.00 C ATOM 285 CD2 PHE A 17 3.212 -3.145 -11.793 1.00 0.00 C ATOM 286 CE1 PHE A 17 0.871 -4.273 -10.867 1.00 0.00 C ATOM 287 CE2 PHE A 17 1.994 -2.664 -12.232 1.00 0.00 C ATOM 288 CZ PHE A 17 0.822 -3.228 -11.769 1.00 0.00 C ATOM 0 H PHE A 17 3.124 -3.645 -8.553 1.00 0.00 H new ATOM 0 HA PHE A 17 5.883 -4.674 -8.691 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.343 -4.571 -11.199 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.520 -5.790 -10.246 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.125 -5.568 -9.726 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.125 -2.699 -12.159 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.044 -4.716 -10.503 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.958 -1.847 -12.937 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.131 -2.853 -12.111 1.00 0.00 H new ATOM 298 N TYR A 18 6.736 -2.314 -8.708 1.00 0.00 N ATOM 299 CA TYR A 18 7.406 -1.036 -8.912 1.00 0.00 C ATOM 300 C TYR A 18 8.794 -1.039 -8.280 1.00 0.00 C ATOM 301 O TYR A 18 9.176 -1.992 -7.601 1.00 0.00 O ATOM 302 CB TYR A 18 6.566 0.103 -8.331 1.00 0.00 C ATOM 303 CG TYR A 18 6.266 1.203 -9.325 1.00 0.00 C ATOM 304 CD1 TYR A 18 5.196 1.097 -10.206 1.00 0.00 C ATOM 305 CD2 TYR A 18 7.052 2.347 -9.382 1.00 0.00 C ATOM 306 CE1 TYR A 18 4.920 2.101 -11.116 1.00 0.00 C ATOM 307 CE2 TYR A 18 6.782 3.354 -10.289 1.00 0.00 C ATOM 308 CZ TYR A 18 5.716 3.226 -11.152 1.00 0.00 C ATOM 309 OH TYR A 18 5.443 4.228 -12.057 1.00 0.00 O ATOM 0 H TYR A 18 7.133 -2.883 -7.960 1.00 0.00 H new ATOM 0 HA TYR A 18 7.519 -0.882 -9.985 1.00 0.00 H new ATOM 0 HB2 TYR A 18 5.626 -0.304 -7.958 1.00 0.00 H new ATOM 0 HB3 TYR A 18 7.090 0.530 -7.476 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.571 0.217 -10.179 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.888 2.451 -8.706 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.086 2.004 -11.795 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.403 4.237 -10.321 1.00 0.00 H new ATOM 0 HH TYR A 18 6.097 4.951 -11.952 1.00 0.00 H new ATOM 319 N ASN A 19 9.535 0.041 -8.495 1.00 0.00 N ATOM 320 CA ASN A 19 10.874 0.175 -7.934 1.00 0.00 C ATOM 321 C ASN A 19 10.912 1.326 -6.929 1.00 0.00 C ATOM 322 O ASN A 19 11.765 2.209 -7.010 1.00 0.00 O ATOM 323 CB ASN A 19 11.898 0.413 -9.045 1.00 0.00 C ATOM 324 CG ASN A 19 11.809 -0.628 -10.145 1.00 0.00 C ATOM 325 OD1 ASN A 19 11.834 -1.898 -9.760 1.00 0.00 O flip ATOM 326 ND2 ASN A 19 11.719 -0.294 -11.326 1.00 0.00 N flip ATOM 0 H ASN A 19 9.231 0.838 -9.055 1.00 0.00 H new ATOM 0 HA ASN A 19 11.128 -0.752 -7.419 1.00 0.00 H new ATOM 0 HB2 ASN A 19 11.743 1.404 -9.472 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.901 0.403 -8.619 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.703 0.695 -11.577 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.660 -1.006 -12.054 1.00 0.00 H new ATOM 333 N TYR A 20 9.972 1.309 -5.989 1.00 0.00 N ATOM 334 CA TYR A 20 9.882 2.351 -4.971 1.00 0.00 C ATOM 335 C TYR A 20 10.921 2.144 -3.872 1.00 0.00 C ATOM 336 O TYR A 20 11.124 1.028 -3.396 1.00 0.00 O ATOM 337 CB TYR A 20 8.478 2.371 -4.362 1.00 0.00 C ATOM 338 CG TYR A 20 8.136 3.664 -3.656 1.00 0.00 C ATOM 339 CD1 TYR A 20 8.845 4.074 -2.534 1.00 0.00 C ATOM 340 CD2 TYR A 20 7.105 4.475 -4.113 1.00 0.00 C ATOM 341 CE1 TYR A 20 8.533 5.254 -1.885 1.00 0.00 C ATOM 342 CE2 TYR A 20 6.788 5.657 -3.470 1.00 0.00 C ATOM 343 CZ TYR A 20 7.505 6.042 -2.357 1.00 0.00 C ATOM 344 OH TYR A 20 7.193 7.218 -1.715 1.00 0.00 O ATOM 0 H TYR A 20 9.260 0.583 -5.911 1.00 0.00 H new ATOM 0 HA TYR A 20 10.082 3.308 -5.452 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.747 2.195 -5.151 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.387 1.547 -3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 20 9.653 3.461 -2.163 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.542 4.177 -4.985 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.092 5.557 -1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.983 6.276 -3.838 1.00 0.00 H new ATOM 0 HH TYR A 20 6.446 7.654 -2.175 1.00 0.00 H new ATOM 354 N ASP A 21 11.568 3.235 -3.471 1.00 0.00 N ATOM 355 CA ASP A 21 12.582 3.183 -2.423 1.00 0.00 C ATOM 356 C ASP A 21 12.259 4.177 -1.313 1.00 0.00 C ATOM 357 O ASP A 21 12.436 5.384 -1.476 1.00 0.00 O ATOM 358 CB ASP A 21 13.965 3.481 -3.007 1.00 0.00 C ATOM 359 CG ASP A 21 15.079 3.231 -2.010 1.00 0.00 C ATOM 360 OD1 ASP A 21 15.271 2.062 -1.615 1.00 0.00 O ATOM 361 OD2 ASP A 21 15.759 4.205 -1.624 1.00 0.00 O ATOM 0 H ASP A 21 11.408 4.166 -3.856 1.00 0.00 H new ATOM 0 HA ASP A 21 12.586 2.179 -2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.125 2.861 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.002 4.520 -3.336 1.00 0.00 H new ATOM 366 N ALA A 22 11.780 3.661 -0.185 1.00 0.00 N ATOM 367 CA ALA A 22 11.427 4.504 0.952 1.00 0.00 C ATOM 368 C ALA A 22 12.646 5.238 1.499 1.00 0.00 C ATOM 369 O ALA A 22 13.783 4.806 1.304 1.00 0.00 O ATOM 370 CB ALA A 22 10.778 3.669 2.045 1.00 0.00 C ATOM 0 H ALA A 22 11.628 2.664 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 22 10.714 5.252 0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.520 4.310 2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.875 3.199 1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.474 2.898 2.376 1.00 0.00 H new ATOM 376 N ARG A 23 12.400 6.347 2.188 1.00 0.00 N ATOM 377 CA ARG A 23 13.474 7.142 2.769 1.00 0.00 C ATOM 378 C ARG A 23 13.183 7.457 4.233 1.00 0.00 C ATOM 379 O ARG A 23 13.619 8.483 4.755 1.00 0.00 O ATOM 380 CB ARG A 23 13.658 8.441 1.983 1.00 0.00 C ATOM 381 CG ARG A 23 14.447 8.268 0.696 1.00 0.00 C ATOM 382 CD ARG A 23 15.227 9.526 0.347 1.00 0.00 C ATOM 383 NE ARG A 23 16.458 9.639 1.126 1.00 0.00 N ATOM 384 CZ ARG A 23 17.429 10.507 0.855 1.00 0.00 C ATOM 385 NH1 ARG A 23 17.317 11.339 -0.174 1.00 0.00 N ATOM 386 NH2 ARG A 23 18.516 10.545 1.613 1.00 0.00 N ATOM 0 H ARG A 23 11.464 6.716 2.358 1.00 0.00 H new ATOM 0 HA ARG A 23 14.394 6.560 2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.678 8.854 1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.166 9.169 2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.135 7.429 0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.766 8.023 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.469 9.519 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.603 10.401 0.526 1.00 0.00 H new ATOM 0 HE ARG A 23 16.580 9.016 1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.483 11.315 -0.761 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.065 12.002 -0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 23 18.608 9.908 2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.260 11.211 1.405 1.00 0.00 H new ATOM 400 N GLY A 24 12.443 6.568 4.888 1.00 0.00 N ATOM 401 CA GLY A 24 12.106 6.769 6.285 1.00 0.00 C ATOM 402 C GLY A 24 10.938 5.909 6.727 1.00 0.00 C ATOM 403 O GLY A 24 10.447 5.078 5.963 1.00 0.00 O ATOM 0 H GLY A 24 12.071 5.712 4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.975 6.542 6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.864 7.819 6.450 1.00 0.00 H new ATOM 407 N ALA A 25 10.493 6.107 7.963 1.00 0.00 N ATOM 408 CA ALA A 25 9.375 5.341 8.505 1.00 0.00 C ATOM 409 C ALA A 25 8.057 5.769 7.870 1.00 0.00 C ATOM 410 O ALA A 25 7.135 4.966 7.731 1.00 0.00 O ATOM 411 CB ALA A 25 9.311 5.502 10.016 1.00 0.00 C ATOM 0 H ALA A 25 10.888 6.791 8.609 1.00 0.00 H new ATOM 0 HA ALA A 25 9.537 4.290 8.268 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.473 4.926 10.408 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.239 5.141 10.460 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.175 6.555 10.264 1.00 0.00 H new ATOM 417 N ASP A 26 7.974 7.039 7.487 1.00 0.00 N ATOM 418 CA ASP A 26 6.766 7.574 6.868 1.00 0.00 C ATOM 419 C ASP A 26 6.430 6.819 5.584 1.00 0.00 C ATOM 420 O ASP A 26 5.261 6.674 5.226 1.00 0.00 O ATOM 421 CB ASP A 26 6.938 9.064 6.566 1.00 0.00 C ATOM 422 CG ASP A 26 7.220 9.876 7.815 1.00 0.00 C ATOM 423 OD1 ASP A 26 8.250 9.621 8.470 1.00 0.00 O ATOM 424 OD2 ASP A 26 6.408 10.770 8.136 1.00 0.00 O ATOM 0 H ASP A 26 8.729 7.717 7.594 1.00 0.00 H new ATOM 0 HA ASP A 26 5.942 7.445 7.570 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.755 9.197 5.857 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.035 9.442 6.086 1.00 0.00 H new ATOM 429 N GLU A 27 7.463 6.342 4.896 1.00 0.00 N ATOM 430 CA GLU A 27 7.275 5.603 3.653 1.00 0.00 C ATOM 431 C GLU A 27 7.856 4.198 3.760 1.00 0.00 C ATOM 432 O GLU A 27 8.626 3.902 4.675 1.00 0.00 O ATOM 433 CB GLU A 27 7.930 6.350 2.488 1.00 0.00 C ATOM 434 CG GLU A 27 6.996 7.319 1.784 1.00 0.00 C ATOM 435 CD GLU A 27 7.243 8.761 2.182 1.00 0.00 C ATOM 436 OE1 GLU A 27 7.674 8.993 3.331 1.00 0.00 O ATOM 437 OE2 GLU A 27 7.002 9.657 1.346 1.00 0.00 O ATOM 0 H GLU A 27 8.437 6.454 5.178 1.00 0.00 H new ATOM 0 HA GLU A 27 6.204 5.520 3.468 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.796 6.898 2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.300 5.624 1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.119 7.218 0.706 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.964 7.054 2.014 1.00 0.00 H new ATOM 444 N LEU A 28 7.482 3.335 2.822 1.00 0.00 N ATOM 445 CA LEU A 28 7.967 1.959 2.811 1.00 0.00 C ATOM 446 C LEU A 28 8.453 1.568 1.420 1.00 0.00 C ATOM 447 O LEU A 28 7.767 1.795 0.424 1.00 0.00 O ATOM 448 CB LEU A 28 6.862 1.006 3.268 1.00 0.00 C ATOM 449 CG LEU A 28 7.276 -0.463 3.375 1.00 0.00 C ATOM 450 CD1 LEU A 28 6.638 -1.114 4.591 1.00 0.00 C ATOM 451 CD2 LEU A 28 6.901 -1.216 2.106 1.00 0.00 C ATOM 0 H LEU A 28 6.845 3.563 2.059 1.00 0.00 H new ATOM 0 HA LEU A 28 8.807 1.887 3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.498 1.337 4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.027 1.082 2.572 1.00 0.00 H new ATOM 0 HG LEU A 28 8.359 -0.506 3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.946 -2.158 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.957 -0.592 5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.553 -1.060 4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.203 -2.259 2.199 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.823 -1.162 1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.409 -0.766 1.253 1.00 0.00 H new ATOM 463 N SER A 29 9.642 0.979 1.360 1.00 0.00 N ATOM 464 CA SER A 29 10.224 0.558 0.092 1.00 0.00 C ATOM 465 C SER A 29 9.398 -0.553 -0.549 1.00 0.00 C ATOM 466 O SER A 29 9.091 -1.560 0.089 1.00 0.00 O ATOM 467 CB SER A 29 11.663 0.080 0.301 1.00 0.00 C ATOM 468 OG SER A 29 11.701 -1.098 1.086 1.00 0.00 O ATOM 0 H SER A 29 10.222 0.782 2.176 1.00 0.00 H new ATOM 0 HA SER A 29 10.225 1.417 -0.579 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.131 -0.108 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.243 0.864 0.788 1.00 0.00 H new ATOM 0 HG SER A 29 10.812 -1.510 1.101 1.00 0.00 H new ATOM 474 N LEU A 30 9.041 -0.361 -1.815 1.00 0.00 N ATOM 475 CA LEU A 30 8.252 -1.345 -2.546 1.00 0.00 C ATOM 476 C LEU A 30 9.019 -1.860 -3.759 1.00 0.00 C ATOM 477 O LEU A 30 9.559 -1.079 -4.543 1.00 0.00 O ATOM 478 CB LEU A 30 6.918 -0.737 -2.985 1.00 0.00 C ATOM 479 CG LEU A 30 5.699 -1.200 -2.183 1.00 0.00 C ATOM 480 CD1 LEU A 30 4.422 -0.625 -2.775 1.00 0.00 C ATOM 481 CD2 LEU A 30 5.635 -2.720 -2.142 1.00 0.00 C ATOM 0 H LEU A 30 9.286 0.468 -2.356 1.00 0.00 H new ATOM 0 HA LEU A 30 8.054 -2.186 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.990 0.348 -2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.755 -0.977 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 30 5.798 -0.833 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.566 -0.965 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.468 0.464 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.315 -0.961 -3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.763 -3.032 -1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.559 -3.108 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.537 -3.110 -1.671 1.00 0.00 H new ATOM 493 N GLN A 31 9.066 -3.180 -3.906 1.00 0.00 N ATOM 494 CA GLN A 31 9.769 -3.801 -5.022 1.00 0.00 C ATOM 495 C GLN A 31 8.825 -4.668 -5.847 1.00 0.00 C ATOM 496 O GLN A 31 7.770 -5.084 -5.368 1.00 0.00 O ATOM 497 CB GLN A 31 10.937 -4.646 -4.510 1.00 0.00 C ATOM 498 CG GLN A 31 11.801 -3.931 -3.484 1.00 0.00 C ATOM 499 CD GLN A 31 13.281 -4.010 -3.808 1.00 0.00 C ATOM 500 OE1 GLN A 31 13.897 -5.068 -3.692 1.00 0.00 O ATOM 501 NE2 GLN A 31 13.857 -2.886 -4.217 1.00 0.00 N ATOM 0 H GLN A 31 8.625 -3.840 -3.266 1.00 0.00 H new ATOM 0 HA GLN A 31 10.155 -3.007 -5.661 1.00 0.00 H new ATOM 0 HB2 GLN A 31 10.545 -5.562 -4.068 1.00 0.00 H new ATOM 0 HB3 GLN A 31 11.559 -4.941 -5.355 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.501 -2.885 -3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.625 -4.366 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 31 13.306 -2.031 -4.298 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.850 -2.877 -4.450 1.00 0.00 H new ATOM 510 N ILE A 32 9.210 -4.936 -7.089 1.00 0.00 N ATOM 511 CA ILE A 32 8.398 -5.752 -7.982 1.00 0.00 C ATOM 512 C ILE A 32 8.403 -7.215 -7.550 1.00 0.00 C ATOM 513 O ILE A 32 9.447 -7.767 -7.201 1.00 0.00 O ATOM 514 CB ILE A 32 8.887 -5.651 -9.440 1.00 0.00 C ATOM 515 CG1 ILE A 32 9.005 -4.183 -9.855 1.00 0.00 C ATOM 516 CG2 ILE A 32 7.946 -6.398 -10.372 1.00 0.00 C ATOM 517 CD1 ILE A 32 9.805 -3.973 -11.122 1.00 0.00 C ATOM 0 H ILE A 32 10.081 -4.599 -7.501 1.00 0.00 H new ATOM 0 HA ILE A 32 7.380 -5.366 -7.924 1.00 0.00 H new ATOM 0 HB ILE A 32 9.872 -6.113 -9.511 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.005 -3.772 -9.995 1.00 0.00 H new ATOM 0 HG13 ILE A 32 9.470 -3.621 -9.045 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.308 -6.315 -11.397 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.907 -7.449 -10.084 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.948 -5.966 -10.304 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.846 -2.909 -11.354 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.817 -4.353 -10.981 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.329 -4.506 -11.945 1.00 0.00 H new ATOM 529 N GLY A 33 7.228 -7.834 -7.572 1.00 0.00 N ATOM 530 CA GLY A 33 7.113 -9.226 -7.178 1.00 0.00 C ATOM 531 C GLY A 33 6.805 -9.394 -5.701 1.00 0.00 C ATOM 532 O GLY A 33 6.633 -10.514 -5.221 1.00 0.00 O ATOM 0 H GLY A 33 6.352 -7.396 -7.856 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.327 -9.702 -7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.043 -9.743 -7.412 1.00 0.00 H new ATOM 536 N ASP A 34 6.739 -8.279 -4.976 1.00 0.00 N ATOM 537 CA ASP A 34 6.453 -8.313 -3.546 1.00 0.00 C ATOM 538 C ASP A 34 4.967 -8.099 -3.275 1.00 0.00 C ATOM 539 O ASP A 34 4.289 -7.377 -4.008 1.00 0.00 O ATOM 540 CB ASP A 34 7.267 -7.240 -2.820 1.00 0.00 C ATOM 541 CG ASP A 34 8.721 -7.636 -2.647 1.00 0.00 C ATOM 542 OD1 ASP A 34 9.468 -7.602 -3.648 1.00 0.00 O ATOM 543 OD2 ASP A 34 9.111 -7.980 -1.512 1.00 0.00 O ATOM 0 H ASP A 34 6.880 -7.343 -5.356 1.00 0.00 H new ATOM 0 HA ASP A 34 6.733 -9.298 -3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.212 -6.306 -3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.825 -7.053 -1.841 1.00 0.00 H new ATOM 548 N THR A 35 4.471 -8.723 -2.214 1.00 0.00 N ATOM 549 CA THR A 35 3.069 -8.594 -1.835 1.00 0.00 C ATOM 550 C THR A 35 2.910 -7.540 -0.745 1.00 0.00 C ATOM 551 O THR A 35 3.843 -7.280 0.016 1.00 0.00 O ATOM 552 CB THR A 35 2.520 -9.936 -1.352 1.00 0.00 C ATOM 553 OG1 THR A 35 2.945 -10.987 -2.199 1.00 0.00 O ATOM 554 CG2 THR A 35 1.008 -9.977 -1.294 1.00 0.00 C ATOM 0 H THR A 35 5.020 -9.325 -1.600 1.00 0.00 H new ATOM 0 HA THR A 35 2.503 -8.281 -2.712 1.00 0.00 H new ATOM 0 HB THR A 35 2.911 -10.061 -0.342 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.584 -11.837 -1.871 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.684 -10.957 -0.944 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.649 -9.209 -0.608 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.601 -9.794 -2.288 1.00 0.00 H new ATOM 562 N VAL A 36 1.732 -6.929 -0.675 1.00 0.00 N ATOM 563 CA VAL A 36 1.475 -5.899 0.325 1.00 0.00 C ATOM 564 C VAL A 36 0.054 -5.983 0.871 1.00 0.00 C ATOM 565 O VAL A 36 -0.904 -6.167 0.120 1.00 0.00 O ATOM 566 CB VAL A 36 1.700 -4.490 -0.255 1.00 0.00 C ATOM 567 CG1 VAL A 36 3.157 -4.302 -0.651 1.00 0.00 C ATOM 568 CG2 VAL A 36 0.782 -4.248 -1.445 1.00 0.00 C ATOM 0 H VAL A 36 0.946 -7.127 -1.294 1.00 0.00 H new ATOM 0 HA VAL A 36 2.179 -6.076 1.138 1.00 0.00 H new ATOM 0 HB VAL A 36 1.459 -3.758 0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.297 -3.301 -1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.792 -4.429 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.428 -5.042 -1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.956 -3.247 -1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.989 -4.986 -2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.257 -4.337 -1.127 1.00 0.00 H new ATOM 578 N HIS A 37 -0.073 -5.833 2.187 1.00 0.00 N ATOM 579 CA HIS A 37 -1.374 -5.875 2.842 1.00 0.00 C ATOM 580 C HIS A 37 -1.873 -4.460 3.114 1.00 0.00 C ATOM 581 O HIS A 37 -1.343 -3.760 3.977 1.00 0.00 O ATOM 582 CB HIS A 37 -1.286 -6.662 4.151 1.00 0.00 C ATOM 583 CG HIS A 37 -2.618 -6.905 4.792 1.00 0.00 C ATOM 584 ND1 HIS A 37 -2.810 -7.823 5.803 1.00 0.00 N ATOM 585 CD2 HIS A 37 -3.828 -6.342 4.563 1.00 0.00 C ATOM 586 CE1 HIS A 37 -4.081 -7.815 6.166 1.00 0.00 C ATOM 587 NE2 HIS A 37 -4.719 -6.926 5.429 1.00 0.00 N ATOM 0 H HIS A 37 0.712 -5.681 2.820 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.080 -6.376 2.180 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.804 -7.620 3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -0.649 -6.120 4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.051 -5.576 3.835 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -4.522 -8.431 6.935 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.713 -6.708 5.492 1.00 0.00 H new ATOM 596 N ILE A 38 -2.886 -4.040 2.364 1.00 0.00 N ATOM 597 CA ILE A 38 -3.446 -2.703 2.514 1.00 0.00 C ATOM 598 C ILE A 38 -4.380 -2.613 3.716 1.00 0.00 C ATOM 599 O ILE A 38 -5.282 -3.434 3.881 1.00 0.00 O ATOM 600 CB ILE A 38 -4.216 -2.271 1.251 1.00 0.00 C ATOM 601 CG1 ILE A 38 -3.361 -2.494 0.001 1.00 0.00 C ATOM 602 CG2 ILE A 38 -4.636 -0.813 1.356 1.00 0.00 C ATOM 603 CD1 ILE A 38 -4.174 -2.775 -1.244 1.00 0.00 C ATOM 0 H ILE A 38 -3.336 -4.607 1.646 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.601 -2.032 2.670 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.114 -2.883 1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.744 -1.612 -0.169 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.683 -3.329 0.179 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.178 -0.525 0.456 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.280 -0.682 2.225 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.751 -0.186 1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.504 -2.923 -2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.772 -3.674 -1.093 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.833 -1.931 -1.446 1.00 0.00 H new ATOM 615 N LEU A 39 -4.161 -1.596 4.546 1.00 0.00 N ATOM 616 CA LEU A 39 -4.983 -1.376 5.729 1.00 0.00 C ATOM 617 C LEU A 39 -5.803 -0.100 5.567 1.00 0.00 C ATOM 618 O LEU A 39 -6.976 -0.047 5.938 1.00 0.00 O ATOM 619 CB LEU A 39 -4.108 -1.283 6.979 1.00 0.00 C ATOM 620 CG LEU A 39 -3.065 -0.163 6.959 1.00 0.00 C ATOM 621 CD1 LEU A 39 -3.639 1.111 7.557 1.00 0.00 C ATOM 622 CD2 LEU A 39 -1.812 -0.589 7.708 1.00 0.00 C ATOM 0 H LEU A 39 -3.417 -0.910 4.419 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.661 -2.222 5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.754 -1.142 7.846 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.594 -2.235 7.116 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.794 0.037 5.922 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.883 1.896 7.534 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.507 1.426 6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.939 0.926 8.588 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.081 0.219 7.684 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.067 -0.817 8.743 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.389 -1.475 7.235 1.00 0.00 H new ATOM 634 N GLU A 40 -5.173 0.923 4.996 1.00 0.00 N ATOM 635 CA GLU A 40 -5.831 2.202 4.761 1.00 0.00 C ATOM 636 C GLU A 40 -5.914 2.480 3.265 1.00 0.00 C ATOM 637 O GLU A 40 -5.257 1.810 2.471 1.00 0.00 O ATOM 638 CB GLU A 40 -5.070 3.331 5.459 1.00 0.00 C ATOM 639 CG GLU A 40 -5.538 3.596 6.878 1.00 0.00 C ATOM 640 CD GLU A 40 -4.409 4.033 7.793 1.00 0.00 C ATOM 641 OE1 GLU A 40 -3.413 4.587 7.282 1.00 0.00 O ATOM 642 OE2 GLU A 40 -4.523 3.822 9.019 1.00 0.00 O ATOM 0 H GLU A 40 -4.202 0.889 4.686 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.840 2.154 5.172 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.008 3.085 5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.176 4.245 4.874 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.309 4.367 6.864 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.997 2.693 7.280 1.00 0.00 H new ATOM 649 N THR A 41 -6.721 3.464 2.881 1.00 0.00 N ATOM 650 CA THR A 41 -6.874 3.812 1.471 1.00 0.00 C ATOM 651 C THR A 41 -7.287 5.272 1.304 1.00 0.00 C ATOM 652 O THR A 41 -7.510 5.979 2.286 1.00 0.00 O ATOM 653 CB THR A 41 -7.906 2.896 0.809 1.00 0.00 C ATOM 654 OG1 THR A 41 -9.044 2.749 1.634 1.00 0.00 O ATOM 655 CG2 THR A 41 -7.376 1.510 0.515 1.00 0.00 C ATOM 0 H THR A 41 -7.276 4.032 3.521 1.00 0.00 H new ATOM 0 HA THR A 41 -5.908 3.674 0.984 1.00 0.00 H new ATOM 0 HB THR A 41 -8.158 3.380 -0.135 1.00 0.00 H new ATOM 0 HG1 THR A 41 -9.693 2.162 1.194 1.00 0.00 H new ATOM 0 HG21 THR A 41 -8.158 0.913 0.046 1.00 0.00 H new ATOM 0 HG22 THR A 41 -6.522 1.582 -0.159 1.00 0.00 H new ATOM 0 HG23 THR A 41 -7.065 1.035 1.445 1.00 0.00 H new ATOM 663 N TYR A 42 -7.384 5.717 0.053 1.00 0.00 N ATOM 664 CA TYR A 42 -7.769 7.094 -0.248 1.00 0.00 C ATOM 665 C TYR A 42 -7.719 7.365 -1.751 1.00 0.00 C ATOM 666 O TYR A 42 -7.357 8.462 -2.179 1.00 0.00 O ATOM 667 CB TYR A 42 -6.853 8.081 0.484 1.00 0.00 C ATOM 668 CG TYR A 42 -7.579 9.285 1.041 1.00 0.00 C ATOM 669 CD1 TYR A 42 -8.029 10.297 0.203 1.00 0.00 C ATOM 670 CD2 TYR A 42 -7.816 9.408 2.404 1.00 0.00 C ATOM 671 CE1 TYR A 42 -8.693 11.398 0.707 1.00 0.00 C ATOM 672 CE2 TYR A 42 -8.479 10.507 2.917 1.00 0.00 C ATOM 673 CZ TYR A 42 -8.916 11.498 2.065 1.00 0.00 C ATOM 674 OH TYR A 42 -9.577 12.594 2.570 1.00 0.00 O ATOM 0 H TYR A 42 -7.201 5.143 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 42 -8.794 7.233 0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.351 7.561 1.300 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.077 8.421 -0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.857 10.222 -0.861 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -7.477 8.632 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.036 12.177 0.042 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -8.654 10.589 3.980 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.653 12.510 3.543 1.00 0.00 H new ATOM 684 N GLU A 43 -8.081 6.363 -2.548 1.00 0.00 N ATOM 685 CA GLU A 43 -8.070 6.504 -4.002 1.00 0.00 C ATOM 686 C GLU A 43 -6.699 6.959 -4.493 1.00 0.00 C ATOM 687 O GLU A 43 -6.394 8.151 -4.498 1.00 0.00 O ATOM 688 CB GLU A 43 -9.143 7.501 -4.447 1.00 0.00 C ATOM 689 CG GLU A 43 -9.881 7.079 -5.706 1.00 0.00 C ATOM 690 CD GLU A 43 -10.630 5.773 -5.531 1.00 0.00 C ATOM 691 OE1 GLU A 43 -11.191 5.552 -4.437 1.00 0.00 O ATOM 692 OE2 GLU A 43 -10.659 4.970 -6.488 1.00 0.00 O ATOM 0 H GLU A 43 -8.384 5.448 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.287 5.529 -4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.864 7.631 -3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.677 8.472 -4.617 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.584 7.862 -5.990 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.168 6.978 -6.524 1.00 0.00 H new ATOM 699 N GLY A 44 -5.871 5.999 -4.895 1.00 0.00 N ATOM 700 CA GLY A 44 -4.540 6.323 -5.371 1.00 0.00 C ATOM 701 C GLY A 44 -3.619 6.737 -4.241 1.00 0.00 C ATOM 702 O GLY A 44 -2.754 7.595 -4.413 1.00 0.00 O ATOM 0 H GLY A 44 -6.098 5.005 -4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.118 5.459 -5.885 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.602 7.129 -6.102 1.00 0.00 H new ATOM 706 N TRP A 45 -3.821 6.129 -3.076 1.00 0.00 N ATOM 707 CA TRP A 45 -3.022 6.434 -1.896 1.00 0.00 C ATOM 708 C TRP A 45 -3.461 5.554 -0.728 1.00 0.00 C ATOM 709 O TRP A 45 -4.306 5.950 0.074 1.00 0.00 O ATOM 710 CB TRP A 45 -3.185 7.915 -1.535 1.00 0.00 C ATOM 711 CG TRP A 45 -2.006 8.548 -0.843 1.00 0.00 C ATOM 712 CD1 TRP A 45 -2.058 9.640 -0.024 1.00 0.00 C ATOM 713 CD2 TRP A 45 -0.619 8.167 -0.908 1.00 0.00 C ATOM 714 NE1 TRP A 45 -0.802 9.962 0.424 1.00 0.00 N ATOM 715 CE2 TRP A 45 0.098 9.076 -0.102 1.00 0.00 C ATOM 716 CE3 TRP A 45 0.095 7.154 -1.562 1.00 0.00 C ATOM 717 CZ2 TRP A 45 1.477 9.001 0.065 1.00 0.00 C ATOM 718 CZ3 TRP A 45 1.465 7.083 -1.392 1.00 0.00 C ATOM 719 CH2 TRP A 45 2.143 8.001 -0.586 1.00 0.00 C ATOM 0 H TRP A 45 -4.536 5.418 -2.925 1.00 0.00 H new ATOM 0 HA TRP A 45 -1.972 6.233 -2.109 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.390 8.473 -2.449 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -4.060 8.020 -0.894 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -2.960 10.174 0.234 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -0.576 10.736 1.048 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -0.417 6.440 -2.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 2.003 9.709 0.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.021 6.304 -1.891 1.00 0.00 H new ATOM 0 HH2 TRP A 45 3.214 7.919 -0.475 1.00 0.00 H new ATOM 730 N TYR A 46 -2.894 4.353 -0.645 1.00 0.00 N ATOM 731 CA TYR A 46 -3.248 3.416 0.418 1.00 0.00 C ATOM 732 C TYR A 46 -2.035 3.061 1.273 1.00 0.00 C ATOM 733 O TYR A 46 -0.893 3.151 0.821 1.00 0.00 O ATOM 734 CB TYR A 46 -3.853 2.133 -0.168 1.00 0.00 C ATOM 735 CG TYR A 46 -4.601 2.330 -1.469 1.00 0.00 C ATOM 736 CD1 TYR A 46 -5.422 3.432 -1.661 1.00 0.00 C ATOM 737 CD2 TYR A 46 -4.493 1.405 -2.499 1.00 0.00 C ATOM 738 CE1 TYR A 46 -6.115 3.609 -2.844 1.00 0.00 C ATOM 739 CE2 TYR A 46 -5.180 1.575 -3.686 1.00 0.00 C ATOM 740 CZ TYR A 46 -5.990 2.677 -3.853 1.00 0.00 C ATOM 741 OH TYR A 46 -6.678 2.849 -5.032 1.00 0.00 O ATOM 0 H TYR A 46 -2.191 4.007 -1.298 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.988 3.907 1.050 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.054 1.410 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.533 1.699 0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.521 4.164 -0.873 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.862 0.538 -2.370 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.751 4.472 -2.977 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.082 0.848 -4.479 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.512 3.333 -4.857 1.00 0.00 H new ATOM 751 N ARG A 47 -2.297 2.655 2.511 1.00 0.00 N ATOM 752 CA ARG A 47 -1.237 2.278 3.440 1.00 0.00 C ATOM 753 C ARG A 47 -1.292 0.785 3.743 1.00 0.00 C ATOM 754 O ARG A 47 -2.365 0.181 3.737 1.00 0.00 O ATOM 755 CB ARG A 47 -1.359 3.076 4.741 1.00 0.00 C ATOM 756 CG ARG A 47 -0.089 3.076 5.578 1.00 0.00 C ATOM 757 CD ARG A 47 -0.394 2.924 7.060 1.00 0.00 C ATOM 758 NE ARG A 47 0.284 3.938 7.867 1.00 0.00 N ATOM 759 CZ ARG A 47 -0.079 4.266 9.105 1.00 0.00 C ATOM 760 NH1 ARG A 47 -1.110 3.662 9.684 1.00 0.00 N ATOM 761 NH2 ARG A 47 0.590 5.200 9.766 1.00 0.00 N ATOM 0 H ARG A 47 -3.239 2.578 2.896 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.279 2.505 2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.626 4.105 4.502 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.175 2.664 5.335 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.560 2.263 5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.457 4.005 5.412 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.470 2.996 7.218 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.088 1.932 7.393 1.00 0.00 H new ATOM 0 HE ARG A 47 1.082 4.423 7.457 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.628 2.943 9.180 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.384 3.917 10.633 1.00 0.00 H new ATOM 0 HH21 ARG A 47 1.383 5.667 9.326 1.00 0.00 H new ATOM 0 HH22 ARG A 47 0.312 5.452 10.715 1.00 0.00 H new ATOM 775 N GLY A 48 -0.132 0.196 4.009 1.00 0.00 N ATOM 776 CA GLY A 48 -0.075 -1.223 4.311 1.00 0.00 C ATOM 777 C GLY A 48 1.332 -1.694 4.620 1.00 0.00 C ATOM 778 O GLY A 48 2.266 -0.894 4.659 1.00 0.00 O ATOM 0 H GLY A 48 0.769 0.674 4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.721 -1.436 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.466 -1.787 3.465 1.00 0.00 H new ATOM 782 N TYR A 49 1.481 -2.994 4.841 1.00 0.00 N ATOM 783 CA TYR A 49 2.783 -3.572 5.149 1.00 0.00 C ATOM 784 C TYR A 49 3.063 -4.784 4.268 1.00 0.00 C ATOM 785 O TYR A 49 2.216 -5.662 4.117 1.00 0.00 O ATOM 786 CB TYR A 49 2.851 -3.972 6.625 1.00 0.00 C ATOM 787 CG TYR A 49 1.634 -4.731 7.104 1.00 0.00 C ATOM 788 CD1 TYR A 49 0.528 -4.060 7.609 1.00 0.00 C ATOM 789 CD2 TYR A 49 1.593 -6.118 7.051 1.00 0.00 C ATOM 790 CE1 TYR A 49 -0.585 -4.749 8.049 1.00 0.00 C ATOM 791 CE2 TYR A 49 0.483 -6.815 7.489 1.00 0.00 C ATOM 792 CZ TYR A 49 -0.603 -6.127 7.986 1.00 0.00 C ATOM 793 OH TYR A 49 -1.711 -6.817 8.423 1.00 0.00 O ATOM 0 H TYR A 49 0.716 -3.668 4.813 1.00 0.00 H new ATOM 0 HA TYR A 49 3.544 -2.817 4.949 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.738 -4.585 6.786 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.970 -3.074 7.231 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.538 -2.981 7.658 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.442 -6.660 6.661 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.437 -4.212 8.440 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.467 -7.894 7.442 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.105 -7.311 7.674 1.00 0.00 H new ATOM 803 N THR A 50 4.259 -4.824 3.690 1.00 0.00 N ATOM 804 CA THR A 50 4.653 -5.927 2.822 1.00 0.00 C ATOM 805 C THR A 50 4.638 -7.250 3.582 1.00 0.00 C ATOM 806 O THR A 50 4.724 -7.272 4.810 1.00 0.00 O ATOM 807 CB THR A 50 6.045 -5.676 2.240 1.00 0.00 C ATOM 808 OG1 THR A 50 6.796 -4.826 3.089 1.00 0.00 O ATOM 809 CG2 THR A 50 6.015 -5.042 0.866 1.00 0.00 C ATOM 0 H THR A 50 4.972 -4.105 3.807 1.00 0.00 H new ATOM 0 HA THR A 50 3.932 -5.988 2.006 1.00 0.00 H new ATOM 0 HB THR A 50 6.506 -6.660 2.157 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.684 -4.678 2.701 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.035 -4.892 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.484 -5.697 0.175 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.504 -4.081 0.920 1.00 0.00 H new ATOM 817 N LEU A 51 4.528 -8.349 2.845 1.00 0.00 N ATOM 818 CA LEU A 51 4.504 -9.676 3.448 1.00 0.00 C ATOM 819 C LEU A 51 5.860 -10.017 4.061 1.00 0.00 C ATOM 820 O LEU A 51 5.939 -10.745 5.051 1.00 0.00 O ATOM 821 CB LEU A 51 4.121 -10.728 2.405 1.00 0.00 C ATOM 822 CG LEU A 51 2.624 -11.035 2.312 1.00 0.00 C ATOM 823 CD1 LEU A 51 2.154 -11.775 3.554 1.00 0.00 C ATOM 824 CD2 LEU A 51 1.830 -9.752 2.118 1.00 0.00 C ATOM 0 H LEU A 51 4.454 -8.347 1.828 1.00 0.00 H new ATOM 0 HA LEU A 51 3.756 -9.675 4.241 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.469 -10.392 1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 51 4.652 -11.652 2.632 1.00 0.00 H new ATOM 0 HG LEU A 51 2.455 -11.677 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.088 -11.985 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.702 -12.712 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.335 -11.159 4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.768 -9.988 2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.003 -9.086 2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.149 -9.262 1.198 1.00 0.00 H new ATOM 836 N ARG A 52 6.922 -9.487 3.465 1.00 0.00 N ATOM 837 CA ARG A 52 8.275 -9.733 3.952 1.00 0.00 C ATOM 838 C ARG A 52 8.520 -9.001 5.268 1.00 0.00 C ATOM 839 O ARG A 52 9.208 -9.510 6.154 1.00 0.00 O ATOM 840 CB ARG A 52 9.303 -9.293 2.908 1.00 0.00 C ATOM 841 CG ARG A 52 9.803 -10.427 2.029 1.00 0.00 C ATOM 842 CD ARG A 52 10.879 -9.953 1.065 1.00 0.00 C ATOM 843 NE ARG A 52 10.860 -10.702 -0.189 1.00 0.00 N ATOM 844 CZ ARG A 52 11.395 -11.911 -0.338 1.00 0.00 C ATOM 845 NH1 ARG A 52 11.988 -12.512 0.686 1.00 0.00 N ATOM 846 NH2 ARG A 52 11.335 -12.522 -1.514 1.00 0.00 N ATOM 0 H ARG A 52 6.873 -8.884 2.644 1.00 0.00 H new ATOM 0 HA ARG A 52 8.383 -10.803 4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.860 -8.523 2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 52 10.153 -8.837 3.417 1.00 0.00 H new ATOM 0 HG2 ARG A 52 10.200 -11.226 2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.969 -10.848 1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.737 -8.893 0.856 1.00 0.00 H new ATOM 0 HD3 ARG A 52 11.857 -10.057 1.534 1.00 0.00 H new ATOM 0 HE ARG A 52 10.410 -10.273 -0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 52 12.035 -12.047 1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.397 -13.439 0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.879 -12.065 -2.304 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.745 -13.449 -1.629 1.00 0.00 H new ATOM 860 N LYS A 53 7.953 -7.806 5.388 1.00 0.00 N ATOM 861 CA LYS A 53 8.110 -7.003 6.596 1.00 0.00 C ATOM 862 C LYS A 53 6.754 -6.551 7.129 1.00 0.00 C ATOM 863 O LYS A 53 6.170 -5.588 6.631 1.00 0.00 O ATOM 864 CB LYS A 53 8.991 -5.785 6.313 1.00 0.00 C ATOM 865 CG LYS A 53 10.370 -6.143 5.780 1.00 0.00 C ATOM 866 CD LYS A 53 10.432 -6.020 4.265 1.00 0.00 C ATOM 867 CE LYS A 53 11.158 -4.754 3.837 1.00 0.00 C ATOM 868 NZ LYS A 53 11.215 -4.619 2.355 1.00 0.00 N ATOM 0 H LYS A 53 7.381 -7.372 4.664 1.00 0.00 H new ATOM 0 HA LYS A 53 8.590 -7.622 7.354 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.487 -5.142 5.591 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.104 -5.207 7.230 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.116 -5.488 6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.621 -7.162 6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 53 10.940 -6.890 3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 53 9.421 -6.016 3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.654 -3.886 4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 53 12.171 -4.763 4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.718 -3.744 2.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.718 -5.435 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 10.249 -4.585 1.972 1.00 0.00 H new ATOM 882 N LYS A 54 6.259 -7.253 8.142 1.00 0.00 N ATOM 883 CA LYS A 54 4.970 -6.925 8.742 1.00 0.00 C ATOM 884 C LYS A 54 5.105 -5.759 9.719 1.00 0.00 C ATOM 885 O LYS A 54 4.181 -4.962 9.879 1.00 0.00 O ATOM 886 CB LYS A 54 4.395 -8.146 9.463 1.00 0.00 C ATOM 887 CG LYS A 54 3.416 -8.945 8.618 1.00 0.00 C ATOM 888 CD LYS A 54 4.124 -10.025 7.818 1.00 0.00 C ATOM 889 CE LYS A 54 3.235 -10.571 6.712 1.00 0.00 C ATOM 890 NZ LYS A 54 2.396 -11.708 7.181 1.00 0.00 N ATOM 0 H LYS A 54 6.730 -8.053 8.565 1.00 0.00 H new ATOM 0 HA LYS A 54 4.290 -6.629 7.943 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.214 -8.797 9.768 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.893 -7.817 10.373 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.665 -9.402 9.263 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.888 -8.275 7.939 1.00 0.00 H new ATOM 0 HD2 LYS A 54 5.038 -9.618 7.385 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.420 -10.837 8.483 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.591 -9.775 6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.855 -10.898 5.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.805 -12.050 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.010 -12.478 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.786 -11.390 7.961 1.00 0.00 H new ATOM 904 N SER A 55 6.261 -5.667 10.367 1.00 0.00 N ATOM 905 CA SER A 55 6.516 -4.599 11.327 1.00 0.00 C ATOM 906 C SER A 55 6.634 -3.250 10.626 1.00 0.00 C ATOM 907 O SER A 55 6.322 -2.209 11.205 1.00 0.00 O ATOM 908 CB SER A 55 7.794 -4.890 12.117 1.00 0.00 C ATOM 909 OG SER A 55 8.946 -4.591 11.349 1.00 0.00 O ATOM 0 H SER A 55 7.036 -6.319 10.245 1.00 0.00 H new ATOM 0 HA SER A 55 5.672 -4.556 12.015 1.00 0.00 H new ATOM 0 HB2 SER A 55 7.801 -4.300 13.034 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.812 -5.939 12.412 1.00 0.00 H new ATOM 0 HG SER A 55 9.750 -4.784 11.876 1.00 0.00 H new ATOM 915 N LYS A 56 7.085 -3.273 9.376 1.00 0.00 N ATOM 916 CA LYS A 56 7.245 -2.051 8.597 1.00 0.00 C ATOM 917 C LYS A 56 5.943 -1.677 7.895 1.00 0.00 C ATOM 918 O LYS A 56 5.255 -2.535 7.341 1.00 0.00 O ATOM 919 CB LYS A 56 8.363 -2.220 7.567 1.00 0.00 C ATOM 920 CG LYS A 56 9.195 -0.965 7.361 1.00 0.00 C ATOM 921 CD LYS A 56 10.412 -1.239 6.493 1.00 0.00 C ATOM 922 CE LYS A 56 10.788 -0.024 5.661 1.00 0.00 C ATOM 923 NZ LYS A 56 12.199 -0.089 5.187 1.00 0.00 N ATOM 0 H LYS A 56 7.346 -4.126 8.881 1.00 0.00 H new ATOM 0 HA LYS A 56 7.511 -1.246 9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.018 -3.032 7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.926 -2.516 6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 56 8.582 -0.193 6.896 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.516 -0.578 8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 56 11.254 -1.524 7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.208 -2.083 5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 56 10.120 0.049 4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 56 10.646 0.880 6.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.415 0.758 4.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.839 -0.133 6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.329 -0.938 4.600 1.00 0.00 H new ATOM 937 N LYS A 57 5.612 -0.390 7.920 1.00 0.00 N ATOM 938 CA LYS A 57 4.395 0.102 7.284 1.00 0.00 C ATOM 939 C LYS A 57 4.705 1.272 6.356 1.00 0.00 C ATOM 940 O LYS A 57 5.714 1.957 6.523 1.00 0.00 O ATOM 941 CB LYS A 57 3.379 0.531 8.343 1.00 0.00 C ATOM 942 CG LYS A 57 2.441 -0.586 8.775 1.00 0.00 C ATOM 943 CD LYS A 57 1.411 -0.093 9.778 1.00 0.00 C ATOM 944 CE LYS A 57 1.902 -0.256 11.207 1.00 0.00 C ATOM 945 NZ LYS A 57 1.396 0.827 12.097 1.00 0.00 N ATOM 0 H LYS A 57 6.171 0.332 8.375 1.00 0.00 H new ATOM 0 HA LYS A 57 3.970 -0.708 6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.913 0.904 9.217 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.788 1.360 7.953 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.933 -0.994 7.901 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.019 -1.398 9.215 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.188 0.957 9.586 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.481 -0.645 9.647 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.580 -1.223 11.593 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.992 -0.255 11.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.754 0.679 13.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.724 1.748 11.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.356 0.811 12.107 1.00 0.00 H new ATOM 959 N GLY A 58 3.833 1.498 5.379 1.00 0.00 N ATOM 960 CA GLY A 58 4.038 2.588 4.444 1.00 0.00 C ATOM 961 C GLY A 58 2.864 2.787 3.505 1.00 0.00 C ATOM 962 O GLY A 58 1.912 2.007 3.514 1.00 0.00 O ATOM 0 H GLY A 58 2.990 0.947 5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.213 3.509 5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.937 2.394 3.858 1.00 0.00 H new ATOM 966 N ILE A 59 2.938 3.834 2.692 1.00 0.00 N ATOM 967 CA ILE A 59 1.880 4.143 1.735 1.00 0.00 C ATOM 968 C ILE A 59 2.407 4.074 0.307 1.00 0.00 C ATOM 969 O ILE A 59 3.604 4.242 0.070 1.00 0.00 O ATOM 970 CB ILE A 59 1.276 5.542 1.985 1.00 0.00 C ATOM 971 CG1 ILE A 59 2.372 6.530 2.397 1.00 0.00 C ATOM 972 CG2 ILE A 59 0.190 5.462 3.049 1.00 0.00 C ATOM 973 CD1 ILE A 59 1.849 7.904 2.758 1.00 0.00 C ATOM 0 H ILE A 59 3.722 4.486 2.676 1.00 0.00 H new ATOM 0 HA ILE A 59 1.098 3.396 1.873 1.00 0.00 H new ATOM 0 HB ILE A 59 0.825 5.902 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 59 2.915 6.122 3.250 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.088 6.626 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -0.229 6.454 3.217 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.598 4.787 2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.618 5.087 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.682 8.548 3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.332 8.333 1.900 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.156 7.821 3.595 1.00 0.00 H new ATOM 985 N PHE A 60 1.513 3.824 -0.642 1.00 0.00 N ATOM 986 CA PHE A 60 1.901 3.732 -2.044 1.00 0.00 C ATOM 987 C PHE A 60 0.723 4.041 -2.965 1.00 0.00 C ATOM 988 O PHE A 60 -0.435 3.850 -2.590 1.00 0.00 O ATOM 989 CB PHE A 60 2.446 2.336 -2.350 1.00 0.00 C ATOM 990 CG PHE A 60 1.527 1.225 -1.923 1.00 0.00 C ATOM 991 CD1 PHE A 60 0.293 1.059 -2.528 1.00 0.00 C ATOM 992 CD2 PHE A 60 1.900 0.350 -0.916 1.00 0.00 C ATOM 993 CE1 PHE A 60 -0.554 0.041 -2.138 1.00 0.00 C ATOM 994 CE2 PHE A 60 1.055 -0.672 -0.523 1.00 0.00 C ATOM 995 CZ PHE A 60 -0.173 -0.826 -1.136 1.00 0.00 C ATOM 0 H PHE A 60 0.518 3.682 -0.467 1.00 0.00 H new ATOM 0 HA PHE A 60 2.680 4.472 -2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 60 2.629 2.253 -3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 60 3.408 2.213 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -0.011 1.734 -3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 60 2.859 0.467 -0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -1.515 -0.076 -2.618 1.00 0.00 H new ATOM 0 HE2 PHE A 60 1.355 -1.349 0.263 1.00 0.00 H new ATOM 0 HZ PHE A 60 -0.834 -1.624 -0.831 1.00 0.00 H new ATOM 1005 N PRO A 61 1.006 4.519 -4.191 1.00 0.00 N ATOM 1006 CA PRO A 61 -0.029 4.850 -5.171 1.00 0.00 C ATOM 1007 C PRO A 61 -0.658 3.600 -5.781 1.00 0.00 C ATOM 1008 O PRO A 61 0.029 2.619 -6.057 1.00 0.00 O ATOM 1009 CB PRO A 61 0.720 5.647 -6.252 1.00 0.00 C ATOM 1010 CG PRO A 61 2.098 5.873 -5.716 1.00 0.00 C ATOM 1011 CD PRO A 61 2.346 4.776 -4.723 1.00 0.00 C ATOM 0 HA PRO A 61 -0.851 5.403 -4.716 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.752 5.095 -7.192 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.220 6.594 -6.455 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.836 5.847 -6.517 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.176 6.852 -5.242 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.772 3.890 -5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.040 5.086 -3.942 1.00 0.00 H new ATOM 1019 N ALA A 62 -1.969 3.647 -5.988 1.00 0.00 N ATOM 1020 CA ALA A 62 -2.696 2.522 -6.566 1.00 0.00 C ATOM 1021 C ALA A 62 -2.360 2.334 -8.047 1.00 0.00 C ATOM 1022 O ALA A 62 -2.738 1.333 -8.653 1.00 0.00 O ATOM 1023 CB ALA A 62 -4.193 2.720 -6.389 1.00 0.00 C ATOM 0 H ALA A 62 -2.552 4.454 -5.764 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.387 1.620 -6.038 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.726 1.874 -6.824 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.428 2.789 -5.327 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.500 3.639 -6.889 1.00 0.00 H new ATOM 1029 N SER A 63 -1.655 3.306 -8.626 1.00 0.00 N ATOM 1030 CA SER A 63 -1.279 3.247 -10.037 1.00 0.00 C ATOM 1031 C SER A 63 -0.640 1.906 -10.396 1.00 0.00 C ATOM 1032 O SER A 63 -0.694 1.477 -11.548 1.00 0.00 O ATOM 1033 CB SER A 63 -0.316 4.386 -10.374 1.00 0.00 C ATOM 1034 OG SER A 63 -0.841 5.637 -9.966 1.00 0.00 O ATOM 0 H SER A 63 -1.333 4.143 -8.139 1.00 0.00 H new ATOM 0 HA SER A 63 -2.190 3.353 -10.625 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.642 4.213 -9.884 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.127 4.400 -11.447 1.00 0.00 H new ATOM 0 HG SER A 63 -0.205 6.348 -10.191 1.00 0.00 H new ATOM 1040 N TYR A 64 -0.033 1.250 -9.412 1.00 0.00 N ATOM 1041 CA TYR A 64 0.615 -0.036 -9.646 1.00 0.00 C ATOM 1042 C TYR A 64 0.283 -1.039 -8.542 1.00 0.00 C ATOM 1043 O TYR A 64 1.150 -1.785 -8.089 1.00 0.00 O ATOM 1044 CB TYR A 64 2.130 0.144 -9.749 1.00 0.00 C ATOM 1045 CG TYR A 64 2.753 0.779 -8.526 1.00 0.00 C ATOM 1046 CD1 TYR A 64 2.855 2.159 -8.412 1.00 0.00 C ATOM 1047 CD2 TYR A 64 3.246 -0.003 -7.490 1.00 0.00 C ATOM 1048 CE1 TYR A 64 3.428 2.743 -7.298 1.00 0.00 C ATOM 1049 CE2 TYR A 64 3.822 0.572 -6.374 1.00 0.00 C ATOM 1050 CZ TYR A 64 3.911 1.945 -6.282 1.00 0.00 C ATOM 1051 OH TYR A 64 4.486 2.522 -5.172 1.00 0.00 O ATOM 0 H TYR A 64 0.024 1.585 -8.450 1.00 0.00 H new ATOM 0 HA TYR A 64 0.235 -0.432 -10.588 1.00 0.00 H new ATOM 0 HB2 TYR A 64 2.592 -0.829 -9.917 1.00 0.00 H new ATOM 0 HB3 TYR A 64 2.355 0.758 -10.621 1.00 0.00 H new ATOM 0 HD1 TYR A 64 2.480 2.787 -9.207 1.00 0.00 H new ATOM 0 HD2 TYR A 64 3.178 -1.079 -7.558 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.497 3.818 -7.224 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.201 -0.051 -5.577 1.00 0.00 H new ATOM 0 HH TYR A 64 4.773 1.821 -4.551 1.00 0.00 H new ATOM 1061 N ILE A 65 -0.976 -1.056 -8.118 1.00 0.00 N ATOM 1062 CA ILE A 65 -1.412 -1.976 -7.072 1.00 0.00 C ATOM 1063 C ILE A 65 -2.566 -2.849 -7.555 1.00 0.00 C ATOM 1064 O ILE A 65 -3.515 -2.359 -8.166 1.00 0.00 O ATOM 1065 CB ILE A 65 -1.852 -1.220 -5.802 1.00 0.00 C ATOM 1066 CG1 ILE A 65 -0.763 -0.241 -5.363 1.00 0.00 C ATOM 1067 CG2 ILE A 65 -2.167 -2.203 -4.684 1.00 0.00 C ATOM 1068 CD1 ILE A 65 0.553 -0.911 -5.029 1.00 0.00 C ATOM 0 H ILE A 65 -1.710 -0.447 -8.480 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.557 -2.607 -6.831 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.755 -0.654 -6.029 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -0.599 0.488 -6.157 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.112 0.311 -4.490 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.476 -1.655 -3.794 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -2.972 -2.867 -4.999 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -1.279 -2.792 -4.457 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.279 -0.156 -4.726 1.00 0.00 H new ATOM 0 HD12 ILE A 65 0.404 -1.620 -4.214 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.925 -1.440 -5.906 1.00 0.00 H new ATOM 1080 N HIS A 66 -2.477 -4.145 -7.273 1.00 0.00 N ATOM 1081 CA HIS A 66 -3.513 -5.089 -7.678 1.00 0.00 C ATOM 1082 C HIS A 66 -3.820 -6.072 -6.553 1.00 0.00 C ATOM 1083 O HIS A 66 -2.979 -6.892 -6.185 1.00 0.00 O ATOM 1084 CB HIS A 66 -3.080 -5.849 -8.932 1.00 0.00 C ATOM 1085 CG HIS A 66 -4.204 -6.562 -9.615 1.00 0.00 C ATOM 1086 ND1 HIS A 66 -5.308 -7.165 -9.113 1.00 0.00 N flip ATOM 1087 CD2 HIS A 66 -4.274 -6.721 -10.984 1.00 0.00 C flip ATOM 1088 CE1 HIS A 66 -6.016 -7.669 -10.176 1.00 0.00 C flip ATOM 1089 NE2 HIS A 66 -5.372 -7.388 -11.293 1.00 0.00 N flip ATOM 0 H HIS A 66 -1.698 -4.566 -6.766 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.418 -4.524 -7.901 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.625 -5.149 -9.633 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -2.312 -6.573 -8.661 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.545 -6.357 -11.693 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.949 -8.208 -10.109 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -5.671 -7.642 -12.234 1.00 0.00 H new ATOM 1098 N LEU A 67 -5.031 -5.985 -6.012 1.00 0.00 N ATOM 1099 CA LEU A 67 -5.449 -6.867 -4.929 1.00 0.00 C ATOM 1100 C LEU A 67 -5.811 -8.251 -5.461 1.00 0.00 C ATOM 1101 O LEU A 67 -6.578 -8.378 -6.415 1.00 0.00 O ATOM 1102 CB LEU A 67 -6.645 -6.267 -4.185 1.00 0.00 C ATOM 1103 CG LEU A 67 -6.285 -5.273 -3.080 1.00 0.00 C ATOM 1104 CD1 LEU A 67 -7.534 -4.569 -2.570 1.00 0.00 C ATOM 1105 CD2 LEU A 67 -5.567 -5.980 -1.941 1.00 0.00 C ATOM 0 H LEU A 67 -5.740 -5.313 -6.306 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.613 -6.970 -4.237 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.290 -5.766 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -7.226 -7.079 -3.748 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.613 -4.522 -3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.260 -3.865 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -8.009 -4.030 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -8.230 -5.307 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.318 -5.258 -1.164 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -6.215 -6.752 -1.525 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.652 -6.438 -2.316 1.00 0.00 H new ATOM 1117 N LYS A 68 -5.254 -9.283 -4.839 1.00 0.00 N ATOM 1118 CA LYS A 68 -5.517 -10.658 -5.248 1.00 0.00 C ATOM 1119 C LYS A 68 -6.251 -11.421 -4.150 1.00 0.00 C ATOM 1120 O LYS A 68 -6.742 -10.827 -3.190 1.00 0.00 O ATOM 1121 CB LYS A 68 -4.206 -11.371 -5.590 1.00 0.00 C ATOM 1122 CG LYS A 68 -3.302 -10.570 -6.514 1.00 0.00 C ATOM 1123 CD LYS A 68 -3.475 -10.992 -7.963 1.00 0.00 C ATOM 1124 CE LYS A 68 -2.888 -9.963 -8.916 1.00 0.00 C ATOM 1125 NZ LYS A 68 -3.489 -10.060 -10.276 1.00 0.00 N ATOM 0 H LYS A 68 -4.616 -9.194 -4.048 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.151 -10.632 -6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.668 -11.588 -4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -4.434 -12.328 -6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.526 -9.508 -6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.262 -10.706 -6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -2.991 -11.955 -8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -4.535 -11.128 -8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.053 -8.962 -8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.809 -10.105 -8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -3.075 -9.331 -10.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -3.295 -11.001 -10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -4.517 -9.916 -10.212 1.00 0.00 H new