USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 213 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 Single : A 32 GLN : amide:sc= -0.0182 K(o=-0.018,f=-1.5!) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.0627 F(o=-0.86,f=-0.063) USER MOD Single : A 35 SER OG : rot 62:sc= 1.31 USER MOD Single : A 36 SER OG : rot 87:sc= 0.379 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.031) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.179 K(o=-0.18,f=-1.5) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.602 1.203 -7.773 1.00 0.00 N ATOM 231 CA ARG A 29 5.757 2.091 -7.660 1.00 0.00 C ATOM 232 C ARG A 29 6.589 1.774 -6.422 1.00 0.00 C ATOM 233 O ARG A 29 7.812 1.649 -6.498 1.00 0.00 O ATOM 234 CB ARG A 29 5.301 3.550 -7.617 1.00 0.00 C ATOM 235 CG ARG A 29 6.401 4.542 -7.957 1.00 0.00 C ATOM 236 CD ARG A 29 6.306 5.795 -7.101 1.00 0.00 C ATOM 237 NE ARG A 29 7.207 5.742 -5.952 1.00 0.00 N ATOM 238 CZ ARG A 29 8.518 5.967 -6.026 1.00 0.00 C ATOM 239 NH1 ARG A 29 9.082 6.263 -7.191 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.265 5.899 -4.933 1.00 0.00 N ATOM 0 HA ARG A 29 6.382 1.931 -8.538 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.474 3.684 -8.314 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.917 3.773 -6.621 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.374 4.073 -7.810 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.334 4.814 -9.010 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.544 6.668 -7.709 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.281 5.919 -6.752 1.00 0.00 H new ATOM 0 HE ARG A 29 6.809 5.520 -5.040 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.511 6.319 -8.034 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.086 6.434 -7.243 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.836 5.674 -4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.269 6.071 -4.990 1.00 0.00 H new ATOM 254 N ARG A 30 5.921 1.654 -5.284 1.00 0.00 N ATOM 255 CA ARG A 30 6.593 1.361 -4.021 1.00 0.00 C ATOM 256 C ARG A 30 6.913 -0.125 -3.884 1.00 0.00 C ATOM 257 O ARG A 30 7.803 -0.504 -3.125 1.00 0.00 O ATOM 258 CB ARG A 30 5.736 1.819 -2.840 1.00 0.00 C ATOM 259 CG ARG A 30 6.530 2.008 -1.557 1.00 0.00 C ATOM 260 CD ARG A 30 5.900 3.061 -0.659 1.00 0.00 C ATOM 261 NE ARG A 30 6.772 3.415 0.460 1.00 0.00 N ATOM 262 CZ ARG A 30 6.367 4.098 1.529 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.108 4.505 1.627 1.00 0.00 N ATOM 264 NH2 ARG A 30 7.225 4.374 2.502 1.00 0.00 N ATOM 0 H ARG A 30 4.909 1.755 -5.207 1.00 0.00 H new ATOM 0 HA ARG A 30 7.534 1.911 -4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.247 2.758 -3.098 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.948 1.086 -2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.589 1.060 -1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.551 2.300 -1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.680 3.954 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.950 2.690 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 30 7.748 3.122 0.419 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.445 4.295 0.881 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.803 5.028 2.448 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.194 4.063 2.431 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.916 4.897 3.321 1.00 0.00 H new ATOM 278 N ARG A 31 6.178 -0.964 -4.607 1.00 0.00 N ATOM 279 CA ARG A 31 6.385 -2.407 -4.541 1.00 0.00 C ATOM 280 C ARG A 31 7.819 -2.772 -4.903 1.00 0.00 C ATOM 281 O ARG A 31 8.420 -3.657 -4.293 1.00 0.00 O ATOM 282 CB ARG A 31 5.421 -3.126 -5.488 1.00 0.00 C ATOM 283 CG ARG A 31 4.298 -3.857 -4.772 1.00 0.00 C ATOM 284 CD ARG A 31 3.434 -4.645 -5.744 1.00 0.00 C ATOM 285 NE ARG A 31 4.236 -5.397 -6.707 1.00 0.00 N ATOM 286 CZ ARG A 31 3.776 -5.826 -7.881 1.00 0.00 C ATOM 287 NH1 ARG A 31 2.519 -5.591 -8.236 1.00 0.00 N ATOM 288 NH2 ARG A 31 4.575 -6.494 -8.701 1.00 0.00 N ATOM 0 H ARG A 31 5.436 -0.671 -5.243 1.00 0.00 H new ATOM 0 HA ARG A 31 6.192 -2.725 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.990 -2.398 -6.175 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.982 -3.840 -6.091 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.719 -4.533 -4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.679 -3.138 -4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.798 -5.333 -5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.774 -3.961 -6.278 1.00 0.00 H new ATOM 0 HE ARG A 31 5.205 -5.606 -6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.899 -5.079 -7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.173 -5.922 -9.137 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.542 -6.679 -8.433 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.223 -6.823 -9.600 1.00 0.00 H new ATOM 302 N GLN A 32 8.359 -2.088 -5.901 1.00 0.00 N ATOM 303 CA GLN A 32 9.722 -2.341 -6.350 1.00 0.00 C ATOM 304 C GLN A 32 10.728 -2.025 -5.248 1.00 0.00 C ATOM 305 O GLN A 32 11.647 -2.803 -4.990 1.00 0.00 O ATOM 306 CB GLN A 32 10.032 -1.511 -7.599 1.00 0.00 C ATOM 307 CG GLN A 32 10.434 -2.349 -8.801 1.00 0.00 C ATOM 308 CD GLN A 32 9.250 -3.024 -9.464 1.00 0.00 C ATOM 309 OE1 GLN A 32 8.102 -2.632 -9.257 1.00 0.00 O ATOM 310 NE2 GLN A 32 9.524 -4.047 -10.265 1.00 0.00 N ATOM 0 H GLN A 32 7.875 -1.353 -6.416 1.00 0.00 H new ATOM 0 HA GLN A 32 9.806 -3.399 -6.597 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.155 -0.917 -7.857 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.835 -0.811 -7.370 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.940 -1.714 -9.529 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.151 -3.108 -8.487 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.491 -4.338 -10.408 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.767 -4.542 -10.738 1.00 0.00 H new ATOM 319 N GLN A 33 10.553 -0.875 -4.607 1.00 0.00 N ATOM 320 CA GLN A 33 11.451 -0.451 -3.538 1.00 0.00 C ATOM 321 C GLN A 33 11.188 -1.218 -2.244 1.00 0.00 C ATOM 322 O GLN A 33 12.122 -1.621 -1.554 1.00 0.00 O ATOM 323 CB GLN A 33 11.305 1.052 -3.288 1.00 0.00 C ATOM 324 CG GLN A 33 11.309 1.882 -4.562 1.00 0.00 C ATOM 325 CD GLN A 33 11.334 3.372 -4.285 1.00 0.00 C ATOM 326 OE1 GLN A 33 10.483 3.818 -3.367 1.00 0.00 O flip ATOM 327 NE2 GLN A 33 12.107 4.115 -4.889 1.00 0.00 N flip ATOM 0 H GLN A 33 9.798 -0.219 -4.808 1.00 0.00 H new ATOM 0 HA GLN A 33 12.470 -0.669 -3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.376 1.234 -2.748 1.00 0.00 H new ATOM 0 HB3 GLN A 33 12.118 1.386 -2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.177 1.613 -5.164 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.425 1.640 -5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.744 3.730 -5.586 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.111 5.116 -4.692 1.00 0.00 H new ATOM 336 N LEU A 34 9.914 -1.413 -1.916 1.00 0.00 N ATOM 337 CA LEU A 34 9.547 -2.127 -0.697 1.00 0.00 C ATOM 338 C LEU A 34 10.019 -3.572 -0.749 1.00 0.00 C ATOM 339 O LEU A 34 10.502 -4.113 0.245 1.00 0.00 O ATOM 340 CB LEU A 34 8.034 -2.074 -0.480 1.00 0.00 C ATOM 341 CG LEU A 34 7.565 -0.995 0.497 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.052 -0.868 0.463 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.044 -1.309 1.907 1.00 0.00 C ATOM 0 H LEU A 34 9.123 -1.089 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 34 10.040 -1.636 0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.548 -1.910 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.699 -3.045 -0.116 1.00 0.00 H new ATOM 0 HG LEU A 34 7.996 -0.042 0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.736 -0.096 1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.732 -0.597 -0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.601 -1.820 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.701 -0.531 2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.641 -2.271 2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.133 -1.350 1.921 1.00 0.00 H new ATOM 355 N SER A 35 9.881 -4.193 -1.912 1.00 0.00 N ATOM 356 CA SER A 35 10.301 -5.576 -2.084 1.00 0.00 C ATOM 357 C SER A 35 11.814 -5.702 -1.918 1.00 0.00 C ATOM 358 O SER A 35 12.298 -6.547 -1.164 1.00 0.00 O ATOM 359 CB SER A 35 9.883 -6.090 -3.462 1.00 0.00 C ATOM 360 OG SER A 35 10.282 -7.436 -3.647 1.00 0.00 O ATOM 0 H SER A 35 9.483 -3.763 -2.747 1.00 0.00 H new ATOM 0 HA SER A 35 9.814 -6.180 -1.318 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.801 -6.010 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.328 -5.466 -4.237 1.00 0.00 H new ATOM 0 HG SER A 35 9.838 -8.003 -2.982 1.00 0.00 H new ATOM 366 N SER A 36 12.554 -4.858 -2.632 1.00 0.00 N ATOM 367 CA SER A 36 14.013 -4.872 -2.573 1.00 0.00 C ATOM 368 C SER A 36 14.528 -4.404 -1.213 1.00 0.00 C ATOM 369 O SER A 36 15.485 -4.963 -0.677 1.00 0.00 O ATOM 370 CB SER A 36 14.594 -3.990 -3.679 1.00 0.00 C ATOM 371 OG SER A 36 14.170 -4.429 -4.958 1.00 0.00 O ATOM 0 H SER A 36 12.166 -4.154 -3.260 1.00 0.00 H new ATOM 0 HA SER A 36 14.338 -5.902 -2.719 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.284 -2.957 -3.525 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.683 -4.007 -3.628 1.00 0.00 H new ATOM 0 HG SER A 36 13.309 -4.015 -5.177 1.00 0.00 H new ATOM 377 N GLU A 37 13.901 -3.366 -0.665 1.00 0.00 N ATOM 378 CA GLU A 37 14.311 -2.817 0.624 1.00 0.00 C ATOM 379 C GLU A 37 14.102 -3.823 1.751 1.00 0.00 C ATOM 380 O GLU A 37 14.983 -4.023 2.587 1.00 0.00 O ATOM 381 CB GLU A 37 13.536 -1.532 0.926 1.00 0.00 C ATOM 382 CG GLU A 37 14.170 -0.677 2.012 1.00 0.00 C ATOM 383 CD GLU A 37 14.054 -1.300 3.390 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.960 -1.224 3.987 1.00 0.00 O ATOM 385 OE2 GLU A 37 15.060 -1.863 3.873 1.00 0.00 O ATOM 0 H GLU A 37 13.108 -2.889 -1.093 1.00 0.00 H new ATOM 0 HA GLU A 37 15.376 -2.591 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.456 -0.943 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.521 -1.792 1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.223 -0.519 1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.695 0.304 2.020 1.00 0.00 H new ATOM 392 N LEU A 38 12.932 -4.449 1.772 1.00 0.00 N ATOM 393 CA LEU A 38 12.611 -5.428 2.804 1.00 0.00 C ATOM 394 C LEU A 38 13.137 -6.814 2.439 1.00 0.00 C ATOM 395 O LEU A 38 13.231 -7.694 3.295 1.00 0.00 O ATOM 396 CB LEU A 38 11.099 -5.489 3.027 1.00 0.00 C ATOM 397 CG LEU A 38 10.544 -4.443 3.997 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.783 -3.040 3.461 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.061 -4.677 4.240 1.00 0.00 C ATOM 0 H LEU A 38 12.191 -4.297 1.088 1.00 0.00 H new ATOM 0 HA LEU A 38 13.099 -5.110 3.726 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.600 -5.371 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.842 -6.480 3.400 1.00 0.00 H new ATOM 0 HG LEU A 38 11.068 -4.541 4.948 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.382 -2.309 4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.853 -2.875 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.285 -2.929 2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.683 -3.925 4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.522 -4.605 3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 38 8.914 -5.669 4.667 1.00 0.00 H new ATOM 411 N GLY A 39 13.476 -7.006 1.169 1.00 0.00 N ATOM 412 CA GLY A 39 13.984 -8.292 0.728 1.00 0.00 C ATOM 413 C GLY A 39 12.910 -9.359 0.725 1.00 0.00 C ATOM 414 O GLY A 39 13.197 -10.541 0.916 1.00 0.00 O ATOM 0 H GLY A 39 13.409 -6.297 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.398 -8.193 -0.275 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.800 -8.602 1.381 1.00 0.00 H new ATOM 418 N LEU A 40 11.667 -8.941 0.505 1.00 0.00 N ATOM 419 CA LEU A 40 10.542 -9.867 0.475 1.00 0.00 C ATOM 420 C LEU A 40 9.946 -9.947 -0.923 1.00 0.00 C ATOM 421 O LEU A 40 10.109 -9.035 -1.734 1.00 0.00 O ATOM 422 CB LEU A 40 9.458 -9.444 1.473 1.00 0.00 C ATOM 423 CG LEU A 40 9.321 -7.936 1.695 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.581 -7.293 0.534 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.599 -7.660 3.006 1.00 0.00 C ATOM 0 H LEU A 40 11.414 -7.966 0.345 1.00 0.00 H new ATOM 0 HA LEU A 40 10.916 -10.851 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.499 -9.832 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.667 -9.918 2.432 1.00 0.00 H new ATOM 0 HG LEU A 40 10.319 -7.500 1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.492 -6.221 0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.133 -7.466 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.586 -7.730 0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.508 -6.584 3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.605 -8.107 2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.166 -8.091 3.831 1.00 0.00 H new ATOM 437 N ASN A 41 9.250 -11.043 -1.198 1.00 0.00 N ATOM 438 CA ASN A 41 8.623 -11.240 -2.497 1.00 0.00 C ATOM 439 C ASN A 41 7.234 -10.614 -2.520 1.00 0.00 C ATOM 440 O ASN A 41 6.601 -10.444 -1.477 1.00 0.00 O ATOM 441 CB ASN A 41 8.531 -12.732 -2.821 1.00 0.00 C ATOM 442 CG ASN A 41 8.783 -13.021 -4.287 1.00 0.00 C ATOM 443 OD1 ASN A 41 7.790 -12.741 -5.123 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 9.856 -13.491 -4.665 1.00 0.00 N flip ATOM 0 H ASN A 41 9.106 -11.808 -0.539 1.00 0.00 H new ATOM 0 HA ASN A 41 9.238 -10.752 -3.253 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.255 -13.278 -2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.543 -13.101 -2.545 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.592 -13.691 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 41 10.009 -13.680 -5.655 1.00 0.00 H new ATOM 451 N GLU A 42 6.761 -10.277 -3.715 1.00 0.00 N ATOM 452 CA GLU A 42 5.443 -9.676 -3.876 1.00 0.00 C ATOM 453 C GLU A 42 4.385 -10.509 -3.161 1.00 0.00 C ATOM 454 O GLU A 42 3.372 -9.988 -2.698 1.00 0.00 O ATOM 455 CB GLU A 42 5.094 -9.571 -5.357 1.00 0.00 C ATOM 456 CG GLU A 42 6.118 -8.798 -6.172 1.00 0.00 C ATOM 457 CD GLU A 42 6.633 -9.585 -7.364 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.920 -10.502 -7.821 1.00 0.00 O ATOM 459 OE2 GLU A 42 7.747 -9.281 -7.839 1.00 0.00 O ATOM 0 H GLU A 42 7.272 -10.410 -4.588 1.00 0.00 H new ATOM 0 HA GLU A 42 5.464 -8.679 -3.437 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.996 -10.575 -5.770 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.122 -9.088 -5.459 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.671 -7.868 -6.522 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.957 -8.527 -5.531 1.00 0.00 H new ATOM 466 N ALA A 43 4.636 -11.810 -3.069 1.00 0.00 N ATOM 467 CA ALA A 43 3.710 -12.715 -2.398 1.00 0.00 C ATOM 468 C ALA A 43 3.519 -12.273 -0.954 1.00 0.00 C ATOM 469 O ALA A 43 2.421 -12.348 -0.404 1.00 0.00 O ATOM 470 CB ALA A 43 4.224 -14.146 -2.456 1.00 0.00 C ATOM 0 H ALA A 43 5.469 -12.260 -3.449 1.00 0.00 H new ATOM 0 HA ALA A 43 2.748 -12.682 -2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.520 -14.806 -1.950 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.327 -14.454 -3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.194 -14.204 -1.963 1.00 0.00 H new ATOM 476 N GLN A 44 4.598 -11.772 -0.365 1.00 0.00 N ATOM 477 CA GLN A 44 4.567 -11.263 1.000 1.00 0.00 C ATOM 478 C GLN A 44 3.964 -9.865 1.001 1.00 0.00 C ATOM 479 O GLN A 44 3.370 -9.422 1.983 1.00 0.00 O ATOM 480 CB GLN A 44 5.981 -11.207 1.570 1.00 0.00 C ATOM 481 CG GLN A 44 6.567 -12.572 1.890 1.00 0.00 C ATOM 482 CD GLN A 44 5.942 -13.200 3.121 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.471 -14.335 3.081 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.935 -12.459 4.224 1.00 0.00 N ATOM 0 H GLN A 44 5.511 -11.707 -0.815 1.00 0.00 H new ATOM 0 HA GLN A 44 3.962 -11.927 1.617 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.631 -10.701 0.856 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.973 -10.603 2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.424 -13.234 1.036 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.642 -12.475 2.042 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.337 -11.522 4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.527 -12.827 5.083 1.00 0.00 H new ATOM 493 N ILE A 45 4.132 -9.182 -0.127 1.00 0.00 N ATOM 494 CA ILE A 45 3.624 -7.831 -0.307 1.00 0.00 C ATOM 495 C ILE A 45 2.095 -7.818 -0.285 1.00 0.00 C ATOM 496 O ILE A 45 1.486 -6.916 0.288 1.00 0.00 O ATOM 497 CB ILE A 45 4.143 -7.232 -1.638 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.659 -7.018 -1.559 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.436 -5.925 -1.979 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.068 -5.899 -0.628 1.00 0.00 C ATOM 0 H ILE A 45 4.624 -9.551 -0.940 1.00 0.00 H new ATOM 0 HA ILE A 45 3.986 -7.219 0.520 1.00 0.00 H new ATOM 0 HB ILE A 45 3.922 -7.941 -2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.131 -7.944 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.039 -6.805 -2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.826 -5.535 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.366 -6.105 -2.078 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.610 -5.199 -1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.154 -5.807 -0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.626 -4.963 -0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.719 -6.119 0.381 1.00 0.00 H new ATOM 512 N LYS A 46 1.477 -8.826 -0.897 1.00 0.00 N ATOM 513 CA LYS A 46 0.018 -8.915 -0.922 1.00 0.00 C ATOM 514 C LYS A 46 -0.522 -8.942 0.501 1.00 0.00 C ATOM 515 O LYS A 46 -1.420 -8.181 0.857 1.00 0.00 O ATOM 516 CB LYS A 46 -0.443 -10.170 -1.672 1.00 0.00 C ATOM 517 CG LYS A 46 0.435 -10.538 -2.856 1.00 0.00 C ATOM 518 CD LYS A 46 -0.276 -11.495 -3.799 1.00 0.00 C ATOM 519 CE LYS A 46 -0.010 -11.144 -5.254 1.00 0.00 C ATOM 520 NZ LYS A 46 -0.836 -11.964 -6.183 1.00 0.00 N ATOM 0 H LYS A 46 1.958 -9.586 -1.378 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.369 -8.040 -1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.467 -11.009 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.464 -10.017 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.716 -9.634 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.357 -10.996 -2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.056 -12.514 -3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.349 -11.467 -3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.221 -10.087 -5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.046 -11.296 -5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.625 -11.694 -7.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.616 -12.971 -6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.844 -11.800 -5.988 1.00 0.00 H new ATOM 534 N ILE A 47 0.056 -9.819 1.310 1.00 0.00 N ATOM 535 CA ILE A 47 -0.332 -9.955 2.707 1.00 0.00 C ATOM 536 C ILE A 47 0.086 -8.714 3.483 1.00 0.00 C ATOM 537 O ILE A 47 -0.646 -8.207 4.331 1.00 0.00 O ATOM 538 CB ILE A 47 0.337 -11.197 3.341 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.587 -12.411 3.229 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.718 -10.943 4.797 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.146 -13.703 2.939 1.00 0.00 C ATOM 0 H ILE A 47 0.801 -10.452 1.020 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.415 -10.072 2.751 1.00 0.00 H new ATOM 0 HB ILE A 47 1.256 -11.402 2.791 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.145 -12.520 4.159 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.316 -12.231 2.439 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.186 -11.836 5.212 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.418 -10.109 4.850 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.177 -10.702 5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.571 -14.521 2.873 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.682 -13.613 1.994 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.856 -13.907 3.741 1.00 0.00 H new ATOM 553 N TRP A 48 1.285 -8.251 3.176 1.00 0.00 N ATOM 554 CA TRP A 48 1.866 -7.082 3.814 1.00 0.00 C ATOM 555 C TRP A 48 0.975 -5.867 3.613 1.00 0.00 C ATOM 556 O TRP A 48 0.635 -5.164 4.565 1.00 0.00 O ATOM 557 CB TRP A 48 3.249 -6.855 3.196 1.00 0.00 C ATOM 558 CG TRP A 48 4.027 -5.683 3.713 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.143 -5.732 4.493 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.786 -4.294 3.451 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.608 -4.463 4.727 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.793 -3.566 4.105 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.821 -3.596 2.731 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.864 -2.179 4.057 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.889 -2.219 2.684 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.905 -1.524 3.343 1.00 0.00 C ATOM 0 H TRP A 48 1.887 -8.678 2.472 1.00 0.00 H new ATOM 0 HA TRP A 48 1.958 -7.240 4.889 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.844 -7.755 3.351 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.126 -6.735 2.120 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.595 -6.637 4.871 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.433 -4.228 5.279 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.031 -4.124 2.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.649 -1.640 4.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.144 -1.669 2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.932 -0.446 3.286 1.00 0.00 H new ATOM 577 N PHE A 49 0.597 -5.632 2.368 1.00 0.00 N ATOM 578 CA PHE A 49 -0.264 -4.507 2.036 1.00 0.00 C ATOM 579 C PHE A 49 -1.671 -4.708 2.563 1.00 0.00 C ATOM 580 O PHE A 49 -2.282 -3.785 3.100 1.00 0.00 O ATOM 581 CB PHE A 49 -0.254 -4.245 0.533 1.00 0.00 C ATOM 582 CG PHE A 49 0.871 -3.332 0.165 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.126 -3.843 -0.106 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.688 -1.963 0.156 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.187 -3.004 -0.377 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.742 -1.115 -0.128 1.00 0.00 C ATOM 587 CZ PHE A 49 2.996 -1.640 -0.389 1.00 0.00 C ATOM 0 H PHE A 49 0.872 -6.204 1.570 1.00 0.00 H new ATOM 0 HA PHE A 49 0.134 -3.621 2.530 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.155 -5.188 -0.005 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.203 -3.802 0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.278 -4.912 -0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.287 -1.552 0.373 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.165 -3.416 -0.579 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.588 -0.046 -0.146 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.824 -0.980 -0.602 1.00 0.00 H new ATOM 597 N GLN A 50 -2.180 -5.918 2.408 1.00 0.00 N ATOM 598 CA GLN A 50 -3.516 -6.230 2.874 1.00 0.00 C ATOM 599 C GLN A 50 -3.575 -6.205 4.399 1.00 0.00 C ATOM 600 O GLN A 50 -4.609 -5.881 4.982 1.00 0.00 O ATOM 601 CB GLN A 50 -3.960 -7.598 2.351 1.00 0.00 C ATOM 602 CG GLN A 50 -4.217 -7.622 0.853 1.00 0.00 C ATOM 603 CD GLN A 50 -5.669 -7.891 0.512 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.468 -6.964 0.371 1.00 0.00 O ATOM 605 NE2 GLN A 50 -6.020 -9.164 0.377 1.00 0.00 N ATOM 0 H GLN A 50 -1.690 -6.695 1.965 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.196 -5.471 2.489 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.195 -8.336 2.592 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.869 -7.900 2.872 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.918 -6.666 0.422 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.592 -8.388 0.394 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.326 -9.901 0.503 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.984 -9.406 0.148 1.00 0.00 H new ATOM 614 N ASN A 51 -2.460 -6.550 5.041 1.00 0.00 N ATOM 615 CA ASN A 51 -2.396 -6.564 6.499 1.00 0.00 C ATOM 616 C ASN A 51 -2.329 -5.146 7.058 1.00 0.00 C ATOM 617 O ASN A 51 -2.783 -4.886 8.172 1.00 0.00 O ATOM 618 CB ASN A 51 -1.183 -7.369 6.969 1.00 0.00 C ATOM 619 CG ASN A 51 -1.169 -7.566 8.472 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.974 -6.617 9.232 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.375 -8.803 8.908 1.00 0.00 N ATOM 0 H ASN A 51 -1.594 -6.822 4.576 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.305 -7.037 6.872 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.183 -8.342 6.478 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.270 -6.858 6.664 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.376 -8.997 9.909 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.532 -9.559 8.242 1.00 0.00 H new ATOM 628 N LYS A 52 -1.758 -4.233 6.279 1.00 0.00 N ATOM 629 CA LYS A 52 -1.630 -2.842 6.698 1.00 0.00 C ATOM 630 C LYS A 52 -2.985 -2.140 6.685 1.00 0.00 C ATOM 631 O LYS A 52 -3.219 -1.210 7.459 1.00 0.00 O ATOM 632 CB LYS A 52 -0.644 -2.102 5.792 1.00 0.00 C ATOM 633 CG LYS A 52 0.564 -1.552 6.532 1.00 0.00 C ATOM 634 CD LYS A 52 1.504 -0.814 5.593 1.00 0.00 C ATOM 635 CE LYS A 52 2.353 0.201 6.341 1.00 0.00 C ATOM 636 NZ LYS A 52 2.810 1.306 5.452 1.00 0.00 N ATOM 0 H LYS A 52 -1.377 -4.431 5.354 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.249 -2.830 7.719 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.303 -2.780 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.163 -1.280 5.298 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.232 -0.877 7.321 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.099 -2.369 7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.152 -1.530 5.088 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.925 -0.307 4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.778 0.615 7.169 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.220 -0.299 6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.386 1.977 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.380 0.914 4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.983 1.800 5.059 1.00 0.00 H new