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 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.029 K(o=-0.029,f=-0.75) USER MOD Single : A 35 SER OG : rot 180:sc= -0.25 USER MOD Single : A 36 SER OG : rot -83:sc= 0.212 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.263 F(o=-0.91,f=-0.26) USER MOD Single : A 44 GLN : amide:sc= -0.285 X(o=-0.29,f=-0.03) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -4.7 K(o=-4.7,f=-7.2!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00569) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.258 1.658 -7.115 1.00 0.00 N ATOM 231 CA ARG A 29 5.473 2.461 -6.999 1.00 0.00 C ATOM 232 C ARG A 29 6.323 2.032 -5.807 1.00 0.00 C ATOM 233 O ARG A 29 7.530 1.829 -5.937 1.00 0.00 O ATOM 234 CB ARG A 29 5.114 3.943 -6.873 1.00 0.00 C ATOM 235 CG ARG A 29 6.325 4.861 -6.831 1.00 0.00 C ATOM 236 CD ARG A 29 7.115 4.801 -8.128 1.00 0.00 C ATOM 237 NE ARG A 29 6.362 5.349 -9.254 1.00 0.00 N ATOM 238 CZ ARG A 29 6.893 5.603 -10.448 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.178 5.360 -10.676 1.00 0.00 N ATOM 240 NH2 ARG A 29 6.137 6.100 -11.418 1.00 0.00 N ATOM 0 HA ARG A 29 6.060 2.302 -7.904 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.482 4.228 -7.714 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.525 4.090 -5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.000 5.885 -6.649 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.969 4.578 -5.998 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.046 5.355 -8.011 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.384 3.766 -8.341 1.00 0.00 H new ATOM 0 HE ARG A 29 5.371 5.549 -9.117 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.764 4.977 -9.934 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.579 5.557 -11.593 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.149 6.288 -11.249 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.544 6.295 -12.333 1.00 0.00 H new ATOM 254 N ARG A 30 5.692 1.902 -4.647 1.00 0.00 N ATOM 255 CA ARG A 30 6.400 1.502 -3.435 1.00 0.00 C ATOM 256 C ARG A 30 6.619 -0.007 -3.389 1.00 0.00 C ATOM 257 O ARG A 30 7.529 -0.489 -2.715 1.00 0.00 O ATOM 258 CB ARG A 30 5.633 1.957 -2.192 1.00 0.00 C ATOM 259 CG ARG A 30 6.534 2.398 -1.050 1.00 0.00 C ATOM 260 CD ARG A 30 5.764 2.528 0.255 1.00 0.00 C ATOM 261 NE ARG A 30 5.745 3.904 0.745 1.00 0.00 N ATOM 262 CZ ARG A 30 5.189 4.274 1.896 1.00 0.00 C ATOM 263 NH1 ARG A 30 4.605 3.375 2.678 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.218 5.547 2.267 1.00 0.00 N ATOM 0 H ARG A 30 4.694 2.067 -4.519 1.00 0.00 H new ATOM 0 HA ARG A 30 7.377 1.986 -3.449 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.974 2.782 -2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.997 1.141 -1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.343 1.678 -0.925 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.994 3.354 -1.298 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.741 2.181 0.108 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.215 1.881 1.008 1.00 0.00 H new ATOM 0 HE ARG A 30 6.184 4.624 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.581 2.394 2.398 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.180 3.664 3.559 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.666 6.242 1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.792 5.831 3.149 1.00 0.00 H new ATOM 278 N ARG A 31 5.780 -0.750 -4.103 1.00 0.00 N ATOM 279 CA ARG A 31 5.884 -2.205 -4.135 1.00 0.00 C ATOM 280 C ARG A 31 7.249 -2.647 -4.652 1.00 0.00 C ATOM 281 O ARG A 31 7.832 -3.609 -4.152 1.00 0.00 O ATOM 282 CB ARG A 31 4.780 -2.794 -5.016 1.00 0.00 C ATOM 283 CG ARG A 31 3.538 -3.208 -4.244 1.00 0.00 C ATOM 284 CD ARG A 31 2.396 -3.567 -5.180 1.00 0.00 C ATOM 285 NE ARG A 31 2.833 -4.435 -6.272 1.00 0.00 N ATOM 286 CZ ARG A 31 2.159 -4.595 -7.409 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.015 -3.953 -7.607 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.631 -5.401 -8.350 1.00 0.00 N ATOM 0 H ARG A 31 5.020 -0.369 -4.667 1.00 0.00 H new ATOM 0 HA ARG A 31 5.767 -2.573 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.500 -2.060 -5.771 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.174 -3.662 -5.545 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.771 -4.062 -3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.229 -2.396 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.608 -4.064 -4.615 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.965 -2.655 -5.593 1.00 0.00 H new ATOM 0 HE ARG A 31 3.706 -4.949 -6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.647 -3.332 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.504 -4.080 -8.480 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.510 -5.898 -8.202 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.116 -5.524 -9.221 1.00 0.00 H new ATOM 302 N GLN A 32 7.748 -1.942 -5.659 1.00 0.00 N ATOM 303 CA GLN A 32 9.042 -2.264 -6.251 1.00 0.00 C ATOM 304 C GLN A 32 10.178 -2.034 -5.257 1.00 0.00 C ATOM 305 O GLN A 32 11.060 -2.879 -5.104 1.00 0.00 O ATOM 306 CB GLN A 32 9.270 -1.425 -7.511 1.00 0.00 C ATOM 307 CG GLN A 32 9.560 -2.256 -8.751 1.00 0.00 C ATOM 308 CD GLN A 32 11.043 -2.364 -9.048 1.00 0.00 C ATOM 309 OE1 GLN A 32 11.696 -3.332 -8.660 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.582 -1.367 -9.739 1.00 0.00 N ATOM 0 H GLN A 32 7.277 -1.143 -6.084 1.00 0.00 H new ATOM 0 HA GLN A 32 9.035 -3.320 -6.520 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.388 -0.811 -7.693 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.103 -0.743 -7.338 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.146 -3.256 -8.619 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.053 -1.812 -9.608 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.002 -0.584 -10.041 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.576 -1.384 -9.968 1.00 0.00 H new ATOM 319 N GLN A 33 10.155 -0.884 -4.591 1.00 0.00 N ATOM 320 CA GLN A 33 11.189 -0.542 -3.620 1.00 0.00 C ATOM 321 C GLN A 33 11.008 -1.317 -2.318 1.00 0.00 C ATOM 322 O GLN A 33 11.984 -1.717 -1.685 1.00 0.00 O ATOM 323 CB GLN A 33 11.174 0.961 -3.337 1.00 0.00 C ATOM 324 CG GLN A 33 11.522 1.813 -4.548 1.00 0.00 C ATOM 325 CD GLN A 33 11.182 3.277 -4.346 1.00 0.00 C ATOM 326 OE1 GLN A 33 10.158 3.612 -3.750 1.00 0.00 O ATOM 327 NE2 GLN A 33 12.041 4.158 -4.844 1.00 0.00 N ATOM 0 H GLN A 33 9.432 -0.173 -4.706 1.00 0.00 H new ATOM 0 HA GLN A 33 12.152 -0.819 -4.049 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.185 1.244 -2.976 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.880 1.178 -2.536 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.586 1.717 -4.762 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.986 1.436 -5.419 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.877 3.836 -5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.865 5.157 -4.740 1.00 0.00 H new ATOM 336 N LEU A 34 9.757 -1.521 -1.918 1.00 0.00 N ATOM 337 CA LEU A 34 9.462 -2.243 -0.685 1.00 0.00 C ATOM 338 C LEU A 34 9.930 -3.689 -0.774 1.00 0.00 C ATOM 339 O LEU A 34 10.423 -4.252 0.203 1.00 0.00 O ATOM 340 CB LEU A 34 7.964 -2.194 -0.384 1.00 0.00 C ATOM 341 CG LEU A 34 7.509 -0.970 0.411 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.993 -0.937 0.525 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.149 -0.964 1.791 1.00 0.00 C ATOM 0 H LEU A 34 8.934 -1.198 -2.427 1.00 0.00 H new ATOM 0 HA LEU A 34 10.003 -1.757 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.417 -2.221 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.689 -3.092 0.170 1.00 0.00 H new ATOM 0 HG LEU A 34 7.831 -0.075 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.690 -0.058 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.554 -0.893 -0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.647 -1.836 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.814 -0.086 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.858 -1.865 2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.234 -0.937 1.689 1.00 0.00 H new ATOM 355 N SER A 35 9.777 -4.284 -1.948 1.00 0.00 N ATOM 356 CA SER A 35 10.191 -5.665 -2.156 1.00 0.00 C ATOM 357 C SER A 35 11.705 -5.801 -2.018 1.00 0.00 C ATOM 358 O SER A 35 12.198 -6.620 -1.242 1.00 0.00 O ATOM 359 CB SER A 35 9.744 -6.150 -3.535 1.00 0.00 C ATOM 360 OG SER A 35 8.497 -6.819 -3.462 1.00 0.00 O ATOM 0 H SER A 35 9.371 -3.835 -2.769 1.00 0.00 H new ATOM 0 HA SER A 35 9.717 -6.283 -1.393 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.665 -5.301 -4.214 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.496 -6.821 -3.949 1.00 0.00 H new ATOM 0 HG SER A 35 8.233 -7.118 -4.357 1.00 0.00 H new ATOM 366 N SER A 36 12.436 -4.989 -2.775 1.00 0.00 N ATOM 367 CA SER A 36 13.895 -5.011 -2.741 1.00 0.00 C ATOM 368 C SER A 36 14.433 -4.489 -1.409 1.00 0.00 C ATOM 369 O SER A 36 15.427 -4.997 -0.889 1.00 0.00 O ATOM 370 CB SER A 36 14.464 -4.180 -3.892 1.00 0.00 C ATOM 371 OG SER A 36 13.939 -2.863 -3.880 1.00 0.00 O ATOM 0 H SER A 36 12.041 -4.306 -3.421 1.00 0.00 H new ATOM 0 HA SER A 36 14.213 -6.048 -2.851 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.551 -4.142 -3.815 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.229 -4.660 -4.842 1.00 0.00 H new ATOM 0 HG SER A 36 13.064 -2.855 -4.322 1.00 0.00 H new ATOM 377 N GLU A 37 13.782 -3.461 -0.873 1.00 0.00 N ATOM 378 CA GLU A 37 14.205 -2.854 0.386 1.00 0.00 C ATOM 379 C GLU A 37 14.057 -3.820 1.558 1.00 0.00 C ATOM 380 O GLU A 37 14.956 -3.940 2.390 1.00 0.00 O ATOM 381 CB GLU A 37 13.398 -1.582 0.657 1.00 0.00 C ATOM 382 CG GLU A 37 13.875 -0.806 1.873 1.00 0.00 C ATOM 383 CD GLU A 37 12.840 0.181 2.377 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.775 1.304 1.833 1.00 0.00 O ATOM 385 OE2 GLU A 37 12.093 -0.169 3.315 1.00 0.00 O ATOM 0 H GLU A 37 12.958 -3.030 -1.291 1.00 0.00 H new ATOM 0 HA GLU A 37 15.261 -2.602 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.450 -0.936 -0.219 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.350 -1.849 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.124 -1.505 2.671 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.790 -0.270 1.622 1.00 0.00 H new ATOM 392 N LEU A 38 12.918 -4.500 1.627 1.00 0.00 N ATOM 393 CA LEU A 38 12.662 -5.444 2.711 1.00 0.00 C ATOM 394 C LEU A 38 13.253 -6.818 2.403 1.00 0.00 C ATOM 395 O LEU A 38 13.479 -7.621 3.309 1.00 0.00 O ATOM 396 CB LEU A 38 11.159 -5.567 2.968 1.00 0.00 C ATOM 397 CG LEU A 38 10.530 -4.382 3.703 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.243 -3.245 2.736 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.257 -4.814 4.415 1.00 0.00 C ATOM 0 H LEU A 38 12.160 -4.417 0.949 1.00 0.00 H new ATOM 0 HA LEU A 38 13.147 -5.059 3.608 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.651 -5.693 2.012 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.978 -6.472 3.547 1.00 0.00 H new ATOM 0 HG LEU A 38 11.238 -4.024 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 38 9.796 -2.411 3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.174 -2.919 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.553 -3.589 1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.822 -3.959 4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.544 -5.197 3.685 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.492 -5.595 5.138 1.00 0.00 H new ATOM 411 N GLY A 39 13.505 -7.084 1.126 1.00 0.00 N ATOM 412 CA GLY A 39 14.071 -8.362 0.736 1.00 0.00 C ATOM 413 C GLY A 39 13.047 -9.482 0.727 1.00 0.00 C ATOM 414 O GLY A 39 13.408 -10.659 0.728 1.00 0.00 O ATOM 0 H GLY A 39 13.328 -6.439 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.512 -8.271 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.879 -8.620 1.421 1.00 0.00 H new ATOM 418 N LEU A 40 11.767 -9.120 0.713 1.00 0.00 N ATOM 419 CA LEU A 40 10.696 -10.111 0.697 1.00 0.00 C ATOM 420 C LEU A 40 10.120 -10.256 -0.705 1.00 0.00 C ATOM 421 O LEU A 40 10.297 -9.383 -1.554 1.00 0.00 O ATOM 422 CB LEU A 40 9.577 -9.733 1.675 1.00 0.00 C ATOM 423 CG LEU A 40 9.428 -8.238 1.958 1.00 0.00 C ATOM 424 CD1 LEU A 40 9.150 -7.477 0.670 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.321 -7.997 2.974 1.00 0.00 C ATOM 0 H LEU A 40 11.447 -8.151 0.712 1.00 0.00 H new ATOM 0 HA LEU A 40 11.125 -11.063 1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.632 -10.106 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.754 -10.248 2.619 1.00 0.00 H new ATOM 0 HG LEU A 40 10.364 -7.870 2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 40 9.047 -6.414 0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.976 -7.625 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.228 -7.846 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.228 -6.928 3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.378 -8.379 2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.563 -8.511 3.904 1.00 0.00 H new ATOM 437 N ASN A 41 9.427 -11.362 -0.939 1.00 0.00 N ATOM 438 CA ASN A 41 8.821 -11.619 -2.236 1.00 0.00 C ATOM 439 C ASN A 41 7.436 -10.986 -2.317 1.00 0.00 C ATOM 440 O ASN A 41 6.764 -10.805 -1.302 1.00 0.00 O ATOM 441 CB ASN A 41 8.727 -13.126 -2.488 1.00 0.00 C ATOM 442 CG ASN A 41 9.318 -13.523 -3.826 1.00 0.00 C ATOM 443 OD1 ASN A 41 8.632 -13.164 -4.904 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 10.377 -14.146 -3.890 1.00 0.00 N flip ATOM 0 H ASN A 41 9.271 -12.095 -0.247 1.00 0.00 H new ATOM 0 HA ASN A 41 9.451 -11.171 -3.004 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.247 -13.659 -1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.682 -13.434 -2.449 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.871 -14.401 -3.035 1.00 0.00 H new ATOM 0 HD22 ASN A 41 10.761 -14.407 -4.798 1.00 0.00 H new ATOM 451 N GLU A 42 7.012 -10.658 -3.533 1.00 0.00 N ATOM 452 CA GLU A 42 5.704 -10.052 -3.756 1.00 0.00 C ATOM 453 C GLU A 42 4.620 -10.853 -3.045 1.00 0.00 C ATOM 454 O GLU A 42 3.596 -10.310 -2.632 1.00 0.00 O ATOM 455 CB GLU A 42 5.402 -9.996 -5.250 1.00 0.00 C ATOM 456 CG GLU A 42 6.442 -9.231 -6.053 1.00 0.00 C ATOM 457 CD GLU A 42 7.294 -10.138 -6.919 1.00 0.00 C ATOM 458 OE1 GLU A 42 7.835 -11.131 -6.388 1.00 0.00 O ATOM 459 OE2 GLU A 42 7.420 -9.855 -8.129 1.00 0.00 O ATOM 0 H GLU A 42 7.558 -10.802 -4.383 1.00 0.00 H new ATOM 0 HA GLU A 42 5.718 -9.039 -3.353 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.333 -11.013 -5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.427 -9.531 -5.398 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.940 -8.498 -6.685 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.086 -8.676 -5.371 1.00 0.00 H new ATOM 466 N ALA A 43 4.861 -12.151 -2.901 1.00 0.00 N ATOM 467 CA ALA A 43 3.909 -13.028 -2.228 1.00 0.00 C ATOM 468 C ALA A 43 3.676 -12.533 -0.807 1.00 0.00 C ATOM 469 O ALA A 43 2.562 -12.589 -0.288 1.00 0.00 O ATOM 470 CB ALA A 43 4.419 -14.462 -2.217 1.00 0.00 C ATOM 0 H ALA A 43 5.703 -12.618 -3.239 1.00 0.00 H new ATOM 0 HA ALA A 43 2.964 -13.010 -2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.696 -15.102 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.555 -14.808 -3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.372 -14.505 -1.690 1.00 0.00 H new ATOM 476 N GLN A 44 4.737 -12.010 -0.205 1.00 0.00 N ATOM 477 CA GLN A 44 4.665 -11.452 1.137 1.00 0.00 C ATOM 478 C GLN A 44 4.079 -10.049 1.064 1.00 0.00 C ATOM 479 O GLN A 44 3.455 -9.564 2.008 1.00 0.00 O ATOM 480 CB GLN A 44 6.058 -11.393 1.755 1.00 0.00 C ATOM 481 CG GLN A 44 6.640 -12.758 2.084 1.00 0.00 C ATOM 482 CD GLN A 44 6.064 -13.344 3.358 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.589 -14.479 3.373 1.00 0.00 O ATOM 484 NE2 GLN A 44 6.103 -12.569 4.437 1.00 0.00 N ATOM 0 H GLN A 44 5.663 -11.961 -0.630 1.00 0.00 H new ATOM 0 HA GLN A 44 4.031 -12.085 1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.729 -10.878 1.068 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.016 -10.797 2.666 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.449 -13.440 1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.722 -12.673 2.184 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.506 -11.634 4.379 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.730 -12.909 5.323 1.00 0.00 H new ATOM 493 N ILE A 45 4.294 -9.410 -0.081 1.00 0.00 N ATOM 494 CA ILE A 45 3.808 -8.061 -0.329 1.00 0.00 C ATOM 495 C ILE A 45 2.280 -8.033 -0.362 1.00 0.00 C ATOM 496 O ILE A 45 1.659 -7.105 0.155 1.00 0.00 O ATOM 497 CB ILE A 45 4.376 -7.517 -1.662 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.891 -7.325 -1.545 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.704 -6.211 -2.066 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.292 -6.186 -0.632 1.00 0.00 C ATOM 0 H ILE A 45 4.810 -9.814 -0.862 1.00 0.00 H new ATOM 0 HA ILE A 45 4.150 -7.423 0.486 1.00 0.00 H new ATOM 0 HB ILE A 45 4.166 -8.249 -2.442 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.338 -8.248 -1.177 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.303 -7.145 -2.538 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.128 -5.859 -3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.634 -6.376 -2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.868 -5.462 -1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.379 -6.111 -0.599 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.875 -5.252 -1.010 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.911 -6.373 0.372 1.00 0.00 H new ATOM 512 N LYS A 46 1.674 -9.058 -0.957 1.00 0.00 N ATOM 513 CA LYS A 46 0.220 -9.140 -1.032 1.00 0.00 C ATOM 514 C LYS A 46 -0.374 -9.084 0.369 1.00 0.00 C ATOM 515 O LYS A 46 -1.262 -8.281 0.656 1.00 0.00 O ATOM 516 CB LYS A 46 -0.205 -10.432 -1.733 1.00 0.00 C ATOM 517 CG LYS A 46 -1.568 -10.344 -2.401 1.00 0.00 C ATOM 518 CD LYS A 46 -2.588 -11.237 -1.711 1.00 0.00 C ATOM 519 CE LYS A 46 -3.698 -11.658 -2.662 1.00 0.00 C ATOM 520 NZ LYS A 46 -3.717 -13.131 -2.876 1.00 0.00 N ATOM 0 H LYS A 46 2.166 -9.839 -1.392 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.151 -8.294 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.542 -10.690 -2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.219 -11.243 -1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.917 -9.311 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.480 -10.633 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.090 -12.123 -1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.018 -10.709 -0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.660 -11.337 -2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.566 -11.154 -3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.487 -13.377 -3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.809 -13.435 -3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.868 -13.612 -1.966 1.00 0.00 H new ATOM 534 N ILE A 47 0.151 -9.934 1.241 1.00 0.00 N ATOM 535 CA ILE A 47 -0.287 -9.991 2.631 1.00 0.00 C ATOM 536 C ILE A 47 0.145 -8.729 3.366 1.00 0.00 C ATOM 537 O ILE A 47 -0.609 -8.148 4.146 1.00 0.00 O ATOM 538 CB ILE A 47 0.319 -11.223 3.343 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.656 -12.401 3.291 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.699 -10.901 4.787 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.371 -13.371 2.166 1.00 0.00 C ATOM 0 H ILE A 47 0.888 -10.600 1.008 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.374 -10.070 2.642 1.00 0.00 H new ATOM 0 HB ILE A 47 1.232 -11.501 2.816 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.618 -12.936 4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.671 -12.018 3.182 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.122 -11.788 5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.436 -10.098 4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.189 -10.587 5.336 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.101 -14.180 2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.438 -12.850 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.631 -13.782 2.286 1.00 0.00 H new ATOM 553 N TRP A 48 1.378 -8.331 3.101 1.00 0.00 N ATOM 554 CA TRP A 48 1.976 -7.153 3.712 1.00 0.00 C ATOM 555 C TRP A 48 1.107 -5.934 3.467 1.00 0.00 C ATOM 556 O TRP A 48 0.768 -5.197 4.394 1.00 0.00 O ATOM 557 CB TRP A 48 3.368 -6.963 3.099 1.00 0.00 C ATOM 558 CG TRP A 48 4.149 -5.779 3.583 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.259 -5.809 4.371 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.918 -4.397 3.275 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.729 -4.537 4.569 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.924 -3.655 3.915 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.963 -3.715 2.528 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.003 -2.270 3.828 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.040 -2.340 2.439 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.053 -1.631 3.086 1.00 0.00 C ATOM 0 H TRP A 48 1.997 -8.818 2.453 1.00 0.00 H new ATOM 0 HA TRP A 48 2.059 -7.283 4.791 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.953 -7.862 3.293 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.258 -6.882 2.018 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.704 -6.704 4.780 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.552 -4.290 5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.173 -4.253 2.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.787 -1.721 4.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.304 -1.804 1.859 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.086 -0.555 2.998 1.00 0.00 H new ATOM 577 N PHE A 49 0.741 -5.738 2.213 1.00 0.00 N ATOM 578 CA PHE A 49 -0.105 -4.615 1.839 1.00 0.00 C ATOM 579 C PHE A 49 -1.510 -4.792 2.371 1.00 0.00 C ATOM 580 O PHE A 49 -2.120 -3.851 2.879 1.00 0.00 O ATOM 581 CB PHE A 49 -0.090 -4.403 0.329 1.00 0.00 C ATOM 582 CG PHE A 49 1.044 -3.513 -0.065 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.295 -4.043 -0.317 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.873 -2.143 -0.118 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.363 -3.223 -0.611 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.936 -1.314 -0.428 1.00 0.00 C ATOM 587 CZ PHE A 49 3.185 -1.859 -0.668 1.00 0.00 C ATOM 0 H PHE A 49 1.015 -6.340 1.436 1.00 0.00 H new ATOM 0 HA PHE A 49 0.301 -3.713 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.001 -5.364 -0.178 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.034 -3.962 0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.438 -5.113 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.098 -1.716 0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.338 -3.650 -0.796 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.792 -0.245 -0.483 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.020 -1.215 -0.900 1.00 0.00 H new ATOM 597 N GLN A 50 -2.019 -6.006 2.258 1.00 0.00 N ATOM 598 CA GLN A 50 -3.353 -6.305 2.734 1.00 0.00 C ATOM 599 C GLN A 50 -3.447 -6.082 4.241 1.00 0.00 C ATOM 600 O GLN A 50 -4.503 -5.717 4.757 1.00 0.00 O ATOM 601 CB GLN A 50 -3.731 -7.748 2.391 1.00 0.00 C ATOM 602 CG GLN A 50 -4.390 -7.907 1.028 1.00 0.00 C ATOM 603 CD GLN A 50 -3.711 -7.088 -0.054 1.00 0.00 C ATOM 604 OE1 GLN A 50 -3.643 -5.862 0.030 1.00 0.00 O ATOM 605 NE2 GLN A 50 -3.205 -7.765 -1.077 1.00 0.00 N ATOM 0 H GLN A 50 -1.528 -6.797 1.842 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.052 -5.632 2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.833 -8.366 2.424 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.407 -8.128 3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.376 -8.959 0.743 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.436 -7.610 1.099 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.284 -8.782 -1.105 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.737 -7.269 -1.835 1.00 0.00 H new ATOM 614 N ASN A 51 -2.335 -6.300 4.943 1.00 0.00 N ATOM 615 CA ASN A 51 -2.303 -6.119 6.390 1.00 0.00 C ATOM 616 C ASN A 51 -2.232 -4.637 6.748 1.00 0.00 C ATOM 617 O ASN A 51 -2.829 -4.196 7.730 1.00 0.00 O ATOM 618 CB ASN A 51 -1.109 -6.863 6.994 1.00 0.00 C ATOM 619 CG ASN A 51 -1.535 -7.958 7.952 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.611 -7.746 9.162 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.817 -9.139 7.414 1.00 0.00 N ATOM 0 H ASN A 51 -1.450 -6.600 4.534 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.223 -6.532 6.805 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.512 -7.297 6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.470 -6.153 7.519 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.110 -9.914 8.009 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.741 -9.271 6.405 1.00 0.00 H new ATOM 628 N LYS A 52 -1.498 -3.875 5.944 1.00 0.00 N ATOM 629 CA LYS A 52 -1.349 -2.443 6.174 1.00 0.00 C ATOM 630 C LYS A 52 -2.638 -1.699 5.838 1.00 0.00 C ATOM 631 O LYS A 52 -2.975 -0.701 6.475 1.00 0.00 O ATOM 632 CB LYS A 52 -0.193 -1.889 5.337 1.00 0.00 C ATOM 633 CG LYS A 52 0.691 -0.911 6.093 1.00 0.00 C ATOM 634 CD LYS A 52 1.583 -0.122 5.147 1.00 0.00 C ATOM 635 CE LYS A 52 2.425 0.897 5.897 1.00 0.00 C ATOM 636 NZ LYS A 52 3.512 0.250 6.682 1.00 0.00 N ATOM 0 H LYS A 52 -0.997 -4.225 5.127 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.130 -2.291 7.231 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.418 -2.719 4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.599 -1.393 4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.068 -0.224 6.666 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.308 -1.454 6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.235 -0.806 4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.968 0.388 4.405 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.860 1.601 5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.787 1.473 6.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.094 0.982 7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.096 -0.365 7.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.107 -0.320 6.047 1.00 0.00 H new