USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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 Set 1.1: A 35 SER OG : rot -43:sc= 0.485 USER MOD Set 1.2: A 36 SER OG : rot 86:sc= 0.857 USER MOD Single : A 32 GLN : amide:sc= -0.268 K(o=-0.27,f=-1.7!) USER MOD Single : A 33 GLN : amide:sc= -0.187 K(o=-0.19,f=-2!) USER MOD Single : A 41 ASN : amide:sc= -0.355 X(o=-0.35,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.365 X(o=-0.36,f=-0.082) 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= -1.43 K(o=-1.4,f=-2.3!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.401 1.683 -7.230 1.00 0.00 N ATOM 231 CA ARG A 29 5.620 2.472 -7.078 1.00 0.00 C ATOM 232 C ARG A 29 6.433 2.022 -5.866 1.00 0.00 C ATOM 233 O ARG A 29 7.641 1.808 -5.963 1.00 0.00 O ATOM 234 CB ARG A 29 5.276 3.958 -6.950 1.00 0.00 C ATOM 235 CG ARG A 29 6.236 4.868 -7.699 1.00 0.00 C ATOM 236 CD ARG A 29 6.208 6.284 -7.143 1.00 0.00 C ATOM 237 NE ARG A 29 6.881 6.379 -5.850 1.00 0.00 N ATOM 238 CZ ARG A 29 7.317 7.521 -5.323 1.00 0.00 C ATOM 239 NH1 ARG A 29 7.150 8.666 -5.974 1.00 0.00 N ATOM 240 NH2 ARG A 29 7.919 7.518 -4.142 1.00 0.00 N ATOM 0 HA ARG A 29 6.228 2.316 -7.969 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.265 4.123 -7.324 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.275 4.233 -5.895 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.248 4.468 -7.629 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.972 4.886 -8.757 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.686 6.961 -7.851 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.174 6.612 -7.038 1.00 0.00 H new ATOM 0 HE ARG A 29 7.025 5.520 -5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.686 8.673 -6.882 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.486 9.538 -5.566 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.048 6.641 -3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.253 8.393 -3.738 1.00 0.00 H new ATOM 254 N ARG A 30 5.768 1.887 -4.725 1.00 0.00 N ATOM 255 CA ARG A 30 6.435 1.472 -3.493 1.00 0.00 C ATOM 256 C ARG A 30 6.639 -0.041 -3.444 1.00 0.00 C ATOM 257 O ARG A 30 7.522 -0.530 -2.741 1.00 0.00 O ATOM 258 CB ARG A 30 5.632 1.929 -2.276 1.00 0.00 C ATOM 259 CG ARG A 30 6.489 2.199 -1.049 1.00 0.00 C ATOM 260 CD ARG A 30 5.713 2.955 0.017 1.00 0.00 C ATOM 261 NE ARG A 30 5.499 4.353 -0.351 1.00 0.00 N ATOM 262 CZ ARG A 30 6.419 5.305 -0.215 1.00 0.00 C ATOM 263 NH1 ARG A 30 7.618 5.015 0.278 1.00 0.00 N ATOM 264 NH2 ARG A 30 6.141 6.551 -0.573 1.00 0.00 N ATOM 0 H ARG A 30 4.767 2.058 -4.625 1.00 0.00 H new ATOM 0 HA ARG A 30 7.417 1.944 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.083 2.835 -2.532 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.892 1.167 -2.032 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.847 1.255 -0.639 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.368 2.775 -1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.750 2.470 0.177 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.254 2.907 0.962 1.00 0.00 H new ATOM 0 HE ARG A 30 4.591 4.615 -0.735 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.838 4.058 0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.319 5.749 0.380 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.222 6.780 -0.952 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.846 7.281 -0.469 1.00 0.00 H new ATOM 278 N ARG A 31 5.817 -0.779 -4.184 1.00 0.00 N ATOM 279 CA ARG A 31 5.911 -2.235 -4.208 1.00 0.00 C ATOM 280 C ARG A 31 7.281 -2.690 -4.694 1.00 0.00 C ATOM 281 O ARG A 31 7.864 -3.628 -4.150 1.00 0.00 O ATOM 282 CB ARG A 31 4.823 -2.827 -5.107 1.00 0.00 C ATOM 283 CG ARG A 31 4.299 -4.168 -4.625 1.00 0.00 C ATOM 284 CD ARG A 31 4.182 -5.168 -5.765 1.00 0.00 C ATOM 285 NE ARG A 31 3.042 -6.066 -5.592 1.00 0.00 N ATOM 286 CZ ARG A 31 1.793 -5.756 -5.931 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.515 -4.571 -6.462 1.00 0.00 N ATOM 288 NH2 ARG A 31 0.817 -6.632 -5.739 1.00 0.00 N ATOM 0 H ARG A 31 5.080 -0.394 -4.774 1.00 0.00 H new ATOM 0 HA ARG A 31 5.769 -2.593 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.993 -2.123 -5.170 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.220 -2.943 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.965 -4.565 -3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.323 -4.031 -4.159 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.081 -4.632 -6.709 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.099 -5.754 -5.828 1.00 0.00 H new ATOM 0 HE ARG A 31 3.214 -6.986 -5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.261 -3.892 -6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.555 -4.340 -6.720 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.023 -7.544 -5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.140 -6.394 -5.999 1.00 0.00 H new ATOM 302 N GLN A 32 7.786 -2.022 -5.723 1.00 0.00 N ATOM 303 CA GLN A 32 9.087 -2.360 -6.288 1.00 0.00 C ATOM 304 C GLN A 32 10.211 -2.049 -5.305 1.00 0.00 C ATOM 305 O GLN A 32 11.154 -2.827 -5.158 1.00 0.00 O ATOM 306 CB GLN A 32 9.309 -1.599 -7.596 1.00 0.00 C ATOM 307 CG GLN A 32 9.945 -2.440 -8.690 1.00 0.00 C ATOM 308 CD GLN A 32 8.938 -2.913 -9.721 1.00 0.00 C ATOM 309 OE1 GLN A 32 7.938 -2.245 -9.980 1.00 0.00 O ATOM 310 NE2 GLN A 32 9.199 -4.072 -10.315 1.00 0.00 N ATOM 0 H GLN A 32 7.315 -1.243 -6.184 1.00 0.00 H new ATOM 0 HA GLN A 32 9.099 -3.431 -6.491 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.352 -1.219 -7.952 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.942 -0.734 -7.400 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.721 -1.857 -9.186 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.433 -3.305 -8.241 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.041 -4.593 -10.069 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.558 -4.441 -11.017 1.00 0.00 H new ATOM 319 N GLN A 33 10.110 -0.904 -4.639 1.00 0.00 N ATOM 320 CA GLN A 33 11.123 -0.486 -3.677 1.00 0.00 C ATOM 321 C GLN A 33 11.010 -1.265 -2.370 1.00 0.00 C ATOM 322 O GLN A 33 12.019 -1.614 -1.760 1.00 0.00 O ATOM 323 CB GLN A 33 11.002 1.014 -3.401 1.00 0.00 C ATOM 324 CG GLN A 33 10.872 1.857 -4.659 1.00 0.00 C ATOM 325 CD GLN A 33 11.619 3.172 -4.558 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.600 3.288 -3.823 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.158 4.173 -5.301 1.00 0.00 N ATOM 0 H GLN A 33 9.336 -0.248 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 33 12.100 -0.697 -4.112 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.134 1.189 -2.766 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.878 1.344 -2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.251 1.293 -5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.818 2.056 -4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.342 4.032 -5.896 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.621 5.082 -5.276 1.00 0.00 H new ATOM 336 N LEU A 34 9.780 -1.531 -1.940 1.00 0.00 N ATOM 337 CA LEU A 34 9.552 -2.263 -0.699 1.00 0.00 C ATOM 338 C LEU A 34 10.091 -3.685 -0.794 1.00 0.00 C ATOM 339 O LEU A 34 10.673 -4.202 0.159 1.00 0.00 O ATOM 340 CB LEU A 34 8.062 -2.285 -0.355 1.00 0.00 C ATOM 341 CG LEU A 34 7.615 -1.191 0.617 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.103 -1.047 0.604 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.112 -1.493 2.022 1.00 0.00 C ATOM 0 H LEU A 34 8.930 -1.252 -2.430 1.00 0.00 H new ATOM 0 HA LEU A 34 10.089 -1.747 0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.489 -2.190 -1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.816 -3.256 0.074 1.00 0.00 H new ATOM 0 HG LEU A 34 8.050 -0.245 0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.806 -0.264 1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.771 -0.783 -0.400 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.645 -1.991 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.785 -0.705 2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.707 -2.449 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.201 -1.542 2.020 1.00 0.00 H new ATOM 355 N SER A 35 9.901 -4.309 -1.948 1.00 0.00 N ATOM 356 CA SER A 35 10.378 -5.667 -2.159 1.00 0.00 C ATOM 357 C SER A 35 11.898 -5.731 -2.026 1.00 0.00 C ATOM 358 O SER A 35 12.434 -6.561 -1.293 1.00 0.00 O ATOM 359 CB SER A 35 9.953 -6.171 -3.540 1.00 0.00 C ATOM 360 OG SER A 35 10.533 -5.390 -4.570 1.00 0.00 O ATOM 0 H SER A 35 9.422 -3.898 -2.749 1.00 0.00 H new ATOM 0 HA SER A 35 9.934 -6.307 -1.396 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.251 -7.213 -3.658 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.867 -6.139 -3.623 1.00 0.00 H new ATOM 0 HG SER A 35 10.480 -4.441 -4.330 1.00 0.00 H new ATOM 366 N SER A 36 12.585 -4.847 -2.745 1.00 0.00 N ATOM 367 CA SER A 36 14.043 -4.798 -2.715 1.00 0.00 C ATOM 368 C SER A 36 14.564 -4.321 -1.360 1.00 0.00 C ATOM 369 O SER A 36 15.583 -4.811 -0.871 1.00 0.00 O ATOM 370 CB SER A 36 14.563 -3.878 -3.823 1.00 0.00 C ATOM 371 OG SER A 36 13.640 -3.797 -4.894 1.00 0.00 O ATOM 0 H SER A 36 12.154 -4.154 -3.357 1.00 0.00 H new ATOM 0 HA SER A 36 14.410 -5.811 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.743 -2.882 -3.418 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.519 -4.251 -4.190 1.00 0.00 H new ATOM 0 HG SER A 36 12.981 -3.096 -4.706 1.00 0.00 H new ATOM 377 N GLU A 37 13.871 -3.355 -0.766 1.00 0.00 N ATOM 378 CA GLU A 37 14.277 -2.804 0.525 1.00 0.00 C ATOM 379 C GLU A 37 14.174 -3.847 1.631 1.00 0.00 C ATOM 380 O GLU A 37 15.108 -4.034 2.411 1.00 0.00 O ATOM 381 CB GLU A 37 13.421 -1.586 0.876 1.00 0.00 C ATOM 382 CG GLU A 37 14.027 -0.266 0.428 1.00 0.00 C ATOM 383 CD GLU A 37 14.273 -0.216 -1.067 1.00 0.00 C ATOM 384 OE1 GLU A 37 14.936 -1.136 -1.591 1.00 0.00 O ATOM 385 OE2 GLU A 37 13.803 0.743 -1.714 1.00 0.00 O ATOM 0 H GLU A 37 13.026 -2.937 -1.156 1.00 0.00 H new ATOM 0 HA GLU A 37 15.320 -2.498 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.438 -1.699 0.418 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.268 -1.558 1.955 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.362 0.550 0.711 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.969 -0.106 0.953 1.00 0.00 H new ATOM 392 N LEU A 38 13.032 -4.519 1.700 1.00 0.00 N ATOM 393 CA LEU A 38 12.810 -5.538 2.721 1.00 0.00 C ATOM 394 C LEU A 38 13.368 -6.890 2.283 1.00 0.00 C ATOM 395 O LEU A 38 13.612 -7.766 3.113 1.00 0.00 O ATOM 396 CB LEU A 38 11.317 -5.666 3.030 1.00 0.00 C ATOM 397 CG LEU A 38 10.781 -4.672 4.062 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.116 -3.492 3.371 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.804 -5.357 5.007 1.00 0.00 C ATOM 0 H LEU A 38 12.247 -4.379 1.064 1.00 0.00 H new ATOM 0 HA LEU A 38 13.337 -5.226 3.623 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.758 -5.541 2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.121 -6.677 3.386 1.00 0.00 H new ATOM 0 HG LEU A 38 11.621 -4.299 4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.741 -2.796 4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.843 -2.985 2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.287 -3.848 2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.433 -4.634 5.734 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.967 -5.759 4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 38 10.311 -6.169 5.529 1.00 0.00 H new ATOM 411 N GLY A 39 13.566 -7.056 0.979 1.00 0.00 N ATOM 412 CA GLY A 39 14.091 -8.307 0.466 1.00 0.00 C ATOM 413 C GLY A 39 13.081 -9.434 0.559 1.00 0.00 C ATOM 414 O GLY A 39 13.452 -10.599 0.700 1.00 0.00 O ATOM 0 H GLY A 39 13.373 -6.348 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.390 -8.174 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.988 -8.578 1.023 1.00 0.00 H new ATOM 418 N LEU A 40 11.803 -9.084 0.480 1.00 0.00 N ATOM 419 CA LEU A 40 10.732 -10.072 0.554 1.00 0.00 C ATOM 420 C LEU A 40 10.099 -10.285 -0.814 1.00 0.00 C ATOM 421 O LEU A 40 10.248 -9.460 -1.715 1.00 0.00 O ATOM 422 CB LEU A 40 9.656 -9.637 1.557 1.00 0.00 C ATOM 423 CG LEU A 40 9.484 -8.127 1.722 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.836 -7.530 0.484 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.658 -7.818 2.961 1.00 0.00 C ATOM 0 H LEU A 40 11.482 -8.123 0.365 1.00 0.00 H new ATOM 0 HA LEU A 40 11.170 -11.011 0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.701 -10.062 1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.895 -10.067 2.530 1.00 0.00 H new ATOM 0 HG LEU A 40 10.469 -7.677 1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.720 -6.454 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.465 -7.723 -0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.857 -7.984 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.545 -6.739 3.063 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.674 -8.278 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.161 -8.215 3.842 1.00 0.00 H new ATOM 437 N ASN A 41 9.385 -11.393 -0.958 1.00 0.00 N ATOM 438 CA ASN A 41 8.722 -11.713 -2.213 1.00 0.00 C ATOM 439 C ASN A 41 7.355 -11.042 -2.282 1.00 0.00 C ATOM 440 O ASN A 41 6.720 -10.800 -1.256 1.00 0.00 O ATOM 441 CB ASN A 41 8.569 -13.228 -2.365 1.00 0.00 C ATOM 442 CG ASN A 41 8.842 -13.698 -3.780 1.00 0.00 C ATOM 443 OD1 ASN A 41 9.875 -14.310 -4.055 1.00 0.00 O ATOM 444 ND2 ASN A 41 7.914 -13.415 -4.686 1.00 0.00 N ATOM 0 H ASN A 41 9.251 -12.085 -0.221 1.00 0.00 H new ATOM 0 HA ASN A 41 9.338 -11.337 -3.030 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.253 -13.730 -1.680 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.559 -13.519 -2.077 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.041 -13.707 -5.655 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.073 -12.906 -4.413 1.00 0.00 H new ATOM 451 N GLU A 42 6.906 -10.747 -3.496 1.00 0.00 N ATOM 452 CA GLU A 42 5.609 -10.109 -3.701 1.00 0.00 C ATOM 453 C GLU A 42 4.516 -10.878 -2.971 1.00 0.00 C ATOM 454 O GLU A 42 3.513 -10.307 -2.545 1.00 0.00 O ATOM 455 CB GLU A 42 5.285 -10.054 -5.190 1.00 0.00 C ATOM 456 CG GLU A 42 4.013 -9.284 -5.511 1.00 0.00 C ATOM 457 CD GLU A 42 3.006 -10.115 -6.283 1.00 0.00 C ATOM 458 OE1 GLU A 42 2.466 -11.081 -5.705 1.00 0.00 O ATOM 459 OE2 GLU A 42 2.758 -9.797 -7.466 1.00 0.00 O ATOM 0 H GLU A 42 7.421 -10.939 -4.355 1.00 0.00 H new ATOM 0 HA GLU A 42 5.656 -9.096 -3.302 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.120 -9.594 -5.718 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.189 -11.071 -5.570 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.558 -8.939 -4.583 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.267 -8.397 -6.091 1.00 0.00 H new ATOM 466 N ALA A 43 4.723 -12.182 -2.824 1.00 0.00 N ATOM 467 CA ALA A 43 3.755 -13.028 -2.133 1.00 0.00 C ATOM 468 C ALA A 43 3.555 -12.520 -0.713 1.00 0.00 C ATOM 469 O ALA A 43 2.448 -12.551 -0.175 1.00 0.00 O ATOM 470 CB ALA A 43 4.225 -14.476 -2.122 1.00 0.00 C ATOM 0 H ALA A 43 5.546 -12.674 -3.171 1.00 0.00 H new ATOM 0 HA ALA A 43 2.803 -12.985 -2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.491 -15.093 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.337 -14.830 -3.147 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.184 -14.543 -1.608 1.00 0.00 H new ATOM 476 N GLN A 44 4.635 -12.011 -0.132 1.00 0.00 N ATOM 477 CA GLN A 44 4.596 -11.441 1.208 1.00 0.00 C ATOM 478 C GLN A 44 4.031 -10.028 1.134 1.00 0.00 C ATOM 479 O GLN A 44 3.430 -9.527 2.084 1.00 0.00 O ATOM 480 CB GLN A 44 6.000 -11.397 1.801 1.00 0.00 C ATOM 481 CG GLN A 44 6.518 -12.754 2.251 1.00 0.00 C ATOM 482 CD GLN A 44 5.767 -13.296 3.451 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.296 -14.433 3.441 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.652 -12.481 4.495 1.00 0.00 N ATOM 0 H GLN A 44 5.555 -11.982 -0.572 1.00 0.00 H new ATOM 0 HA GLN A 44 3.963 -12.061 1.844 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.685 -10.984 1.060 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.004 -10.716 2.652 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.436 -13.462 1.426 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.577 -12.671 2.497 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.058 -11.546 4.459 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.157 -12.791 5.332 1.00 0.00 H new ATOM 493 N ILE A 45 4.242 -9.402 -0.019 1.00 0.00 N ATOM 494 CA ILE A 45 3.776 -8.047 -0.270 1.00 0.00 C ATOM 495 C ILE A 45 2.248 -7.990 -0.283 1.00 0.00 C ATOM 496 O ILE A 45 1.653 -7.046 0.236 1.00 0.00 O ATOM 497 CB ILE A 45 4.340 -7.521 -1.614 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.854 -7.319 -1.500 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.665 -6.223 -2.038 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.242 -6.200 -0.564 1.00 0.00 C ATOM 0 H ILE A 45 4.741 -9.821 -0.804 1.00 0.00 H new ATOM 0 HA ILE A 45 4.138 -7.410 0.537 1.00 0.00 H new ATOM 0 HB ILE A 45 4.130 -8.266 -2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.312 -8.246 -1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.261 -7.112 -2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.087 -5.886 -2.985 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.595 -6.392 -2.158 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.829 -5.462 -1.276 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.328 -6.113 -0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.813 -5.263 -0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.865 -6.415 0.436 1.00 0.00 H new ATOM 512 N LYS A 46 1.613 -9.004 -0.865 1.00 0.00 N ATOM 513 CA LYS A 46 0.155 -9.054 -0.919 1.00 0.00 C ATOM 514 C LYS A 46 -0.418 -9.001 0.491 1.00 0.00 C ATOM 515 O LYS A 46 -1.300 -8.196 0.792 1.00 0.00 O ATOM 516 CB LYS A 46 -0.312 -10.326 -1.630 1.00 0.00 C ATOM 517 CG LYS A 46 -1.824 -10.450 -1.725 1.00 0.00 C ATOM 518 CD LYS A 46 -2.407 -9.447 -2.710 1.00 0.00 C ATOM 519 CE LYS A 46 -3.069 -10.142 -3.889 1.00 0.00 C ATOM 520 NZ LYS A 46 -2.183 -10.170 -5.086 1.00 0.00 N ATOM 0 H LYS A 46 2.081 -9.797 -1.303 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.204 -8.192 -1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.110 -10.346 -2.635 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.083 -11.194 -1.101 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.088 -11.461 -2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.265 -10.293 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.137 -8.818 -2.201 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.617 -8.789 -3.071 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.332 -11.162 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.999 -9.630 -4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.671 -10.652 -5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.952 -9.196 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.307 -10.681 -4.857 1.00 0.00 H new ATOM 534 N ILE A 47 0.114 -9.856 1.354 1.00 0.00 N ATOM 535 CA ILE A 47 -0.305 -9.913 2.750 1.00 0.00 C ATOM 536 C ILE A 47 0.138 -8.651 3.475 1.00 0.00 C ATOM 537 O ILE A 47 -0.592 -8.085 4.285 1.00 0.00 O ATOM 538 CB ILE A 47 0.313 -11.144 3.452 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.646 -12.333 3.385 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.683 -10.833 4.901 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.032 -13.670 3.589 1.00 0.00 C ATOM 0 H ILE A 47 0.843 -10.526 1.110 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.392 -9.993 2.779 1.00 0.00 H new ATOM 0 HB ILE A 47 1.231 -11.404 2.925 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.420 -12.208 4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.145 -12.332 2.416 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.115 -11.720 5.365 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.410 -10.021 4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.211 -10.536 5.449 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.709 -14.467 3.528 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.787 -13.817 2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.508 -13.691 4.569 1.00 0.00 H new ATOM 553 N TRP A 48 1.356 -8.236 3.170 1.00 0.00 N ATOM 554 CA TRP A 48 1.955 -7.055 3.770 1.00 0.00 C ATOM 555 C TRP A 48 1.100 -5.829 3.496 1.00 0.00 C ATOM 556 O TRP A 48 0.745 -5.085 4.409 1.00 0.00 O ATOM 557 CB TRP A 48 3.356 -6.887 3.171 1.00 0.00 C ATOM 558 CG TRP A 48 4.146 -5.708 3.655 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.246 -5.744 4.459 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.936 -4.328 3.332 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.727 -4.475 4.652 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.941 -3.591 3.978 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.998 -3.644 2.565 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.035 -2.207 3.878 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.090 -2.271 2.465 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.102 -1.567 3.118 1.00 0.00 C ATOM 0 H TRP A 48 1.959 -8.710 2.498 1.00 0.00 H new ATOM 0 HA TRP A 48 2.022 -7.169 4.852 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.928 -7.791 3.379 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.259 -6.813 2.088 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.675 -6.640 4.882 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.544 -4.232 5.212 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.210 -4.179 2.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.817 -1.660 4.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.366 -1.732 1.871 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.147 -0.492 3.019 1.00 0.00 H new ATOM 577 N PHE A 49 0.761 -5.638 2.231 1.00 0.00 N ATOM 578 CA PHE A 49 -0.072 -4.512 1.830 1.00 0.00 C ATOM 579 C PHE A 49 -1.491 -4.680 2.318 1.00 0.00 C ATOM 580 O PHE A 49 -2.114 -3.738 2.808 1.00 0.00 O ATOM 581 CB PHE A 49 -0.022 -4.315 0.319 1.00 0.00 C ATOM 582 CG PHE A 49 1.128 -3.446 -0.061 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.976 -2.076 -0.137 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.373 -3.999 -0.283 1.00 0.00 C ATOM 585 CE1 PHE A 49 2.058 -1.265 -0.427 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.456 -3.200 -0.582 1.00 0.00 C ATOM 587 CZ PHE A 49 3.301 -1.832 -0.651 1.00 0.00 C ATOM 0 H PHE A 49 1.049 -6.246 1.464 1.00 0.00 H new ATOM 0 HA PHE A 49 0.328 -3.612 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.067 -5.282 -0.176 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.953 -3.865 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.005 -1.634 0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.500 -5.070 -0.222 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.934 -0.193 -0.479 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.424 -3.645 -0.762 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.149 -1.203 -0.880 1.00 0.00 H new ATOM 597 N GLN A 50 -1.997 -5.890 2.177 1.00 0.00 N ATOM 598 CA GLN A 50 -3.345 -6.194 2.599 1.00 0.00 C ATOM 599 C GLN A 50 -3.472 -6.080 4.117 1.00 0.00 C ATOM 600 O GLN A 50 -4.534 -5.734 4.635 1.00 0.00 O ATOM 601 CB GLN A 50 -3.737 -7.597 2.129 1.00 0.00 C ATOM 602 CG GLN A 50 -5.044 -8.094 2.715 1.00 0.00 C ATOM 603 CD GLN A 50 -5.922 -8.782 1.688 1.00 0.00 C ATOM 604 OE1 GLN A 50 -7.051 -8.360 1.436 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.407 -9.850 1.089 1.00 0.00 N ATOM 0 H GLN A 50 -1.491 -6.678 1.772 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.024 -5.471 2.147 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.813 -7.598 1.042 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -2.942 -8.294 2.394 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.832 -8.788 3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.587 -7.253 3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.467 -10.165 1.328 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.952 -10.355 0.390 1.00 0.00 H new ATOM 614 N ASN A 51 -2.382 -6.369 4.825 1.00 0.00 N ATOM 615 CA ASN A 51 -2.380 -6.294 6.282 1.00 0.00 C ATOM 616 C ASN A 51 -2.315 -4.844 6.750 1.00 0.00 C ATOM 617 O ASN A 51 -2.851 -4.495 7.802 1.00 0.00 O ATOM 618 CB ASN A 51 -1.199 -7.080 6.854 1.00 0.00 C ATOM 619 CG ASN A 51 -1.255 -7.189 8.366 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.577 -6.223 9.057 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.939 -8.369 8.886 1.00 0.00 N ATOM 0 H ASN A 51 -1.493 -6.656 4.415 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.309 -6.734 6.645 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.188 -8.080 6.421 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.268 -6.595 6.562 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.957 -8.502 9.897 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -0.678 -9.142 8.274 1.00 0.00 H new ATOM 628 N LYS A 52 -1.656 -4.002 5.961 1.00 0.00 N ATOM 629 CA LYS A 52 -1.521 -2.589 6.293 1.00 0.00 C ATOM 630 C LYS A 52 -2.859 -1.869 6.161 1.00 0.00 C ATOM 631 O LYS A 52 -3.222 -1.052 7.006 1.00 0.00 O ATOM 632 CB LYS A 52 -0.477 -1.927 5.388 1.00 0.00 C ATOM 633 CG LYS A 52 0.565 -1.125 6.148 1.00 0.00 C ATOM 634 CD LYS A 52 1.692 -0.670 5.235 1.00 0.00 C ATOM 635 CE LYS A 52 1.490 0.764 4.773 1.00 0.00 C ATOM 636 NZ LYS A 52 2.289 1.725 5.582 1.00 0.00 N ATOM 0 H LYS A 52 -1.207 -4.274 5.087 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.191 -2.514 7.329 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.025 -2.697 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.985 -1.270 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.093 -0.256 6.607 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.973 -1.731 6.957 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.643 -0.754 5.760 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.748 -1.328 4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.772 0.851 3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.433 1.022 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.124 2.692 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.003 1.661 6.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.300 1.495 5.496 1.00 0.00 H new