USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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= -0.0881 X(o=-0.088,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.171 K(o=-0.17,f=-1.9!) USER MOD Single : A 35 SER OG : rot -91:sc=-0.000158 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0522 X(o=-0.052,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.16) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.57) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.767 F(o=-2,f=-0.77) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.330 1.463 -7.308 1.00 0.00 N ATOM 231 CA ARG A 29 5.635 2.119 -7.254 1.00 0.00 C ATOM 232 C ARG A 29 6.418 1.695 -6.014 1.00 0.00 C ATOM 233 O ARG A 29 7.626 1.466 -6.079 1.00 0.00 O ATOM 234 CB ARG A 29 5.463 3.639 -7.267 1.00 0.00 C ATOM 235 CG ARG A 29 5.547 4.248 -8.657 1.00 0.00 C ATOM 236 CD ARG A 29 6.202 5.619 -8.625 1.00 0.00 C ATOM 237 NE ARG A 29 7.630 5.537 -8.327 1.00 0.00 N ATOM 238 CZ ARG A 29 8.358 6.564 -7.896 1.00 0.00 C ATOM 239 NH1 ARG A 29 7.798 7.753 -7.712 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.651 6.403 -7.648 1.00 0.00 N ATOM 0 HA ARG A 29 6.200 1.812 -8.134 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.498 3.891 -6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.229 4.089 -6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.115 3.587 -9.311 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.546 4.332 -9.080 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.060 6.111 -9.587 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.710 6.238 -7.875 1.00 0.00 H new ATOM 0 HE ARG A 29 8.096 4.639 -8.457 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.804 7.883 -7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.361 8.536 -7.381 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.087 5.492 -7.788 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.209 7.190 -7.318 1.00 0.00 H new ATOM 254 N ARG A 30 5.724 1.604 -4.888 1.00 0.00 N ATOM 255 CA ARG A 30 6.351 1.219 -3.628 1.00 0.00 C ATOM 256 C ARG A 30 6.653 -0.275 -3.584 1.00 0.00 C ATOM 257 O ARG A 30 7.523 -0.714 -2.836 1.00 0.00 O ATOM 258 CB ARG A 30 5.447 1.598 -2.454 1.00 0.00 C ATOM 259 CG ARG A 30 6.206 2.136 -1.252 1.00 0.00 C ATOM 260 CD ARG A 30 6.185 3.656 -1.215 1.00 0.00 C ATOM 261 NE ARG A 30 6.886 4.239 -2.358 1.00 0.00 N ATOM 262 CZ ARG A 30 6.700 5.486 -2.785 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.840 6.286 -2.167 1.00 0.00 N ATOM 264 NH2 ARG A 30 7.377 5.935 -3.833 1.00 0.00 N ATOM 0 H ARG A 30 4.724 1.792 -4.820 1.00 0.00 H new ATOM 0 HA ARG A 30 7.296 1.757 -3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.730 2.348 -2.786 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.874 0.722 -2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.765 1.743 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.238 1.786 -1.285 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.152 4.005 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.647 4.003 -0.291 1.00 0.00 H new ATOM 0 HE ARG A 30 7.557 3.656 -2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.317 5.946 -1.360 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.702 7.240 -2.499 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.040 5.325 -4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.235 6.890 -4.161 1.00 0.00 H new ATOM 278 N ARG A 31 5.929 -1.055 -4.380 1.00 0.00 N ATOM 279 CA ARG A 31 6.126 -2.499 -4.412 1.00 0.00 C ATOM 280 C ARG A 31 7.562 -2.845 -4.786 1.00 0.00 C ATOM 281 O ARG A 31 8.170 -3.741 -4.198 1.00 0.00 O ATOM 282 CB ARG A 31 5.159 -3.148 -5.406 1.00 0.00 C ATOM 283 CG ARG A 31 4.099 -4.013 -4.748 1.00 0.00 C ATOM 284 CD ARG A 31 2.823 -4.058 -5.573 1.00 0.00 C ATOM 285 NE ARG A 31 2.953 -4.940 -6.731 1.00 0.00 N ATOM 286 CZ ARG A 31 1.918 -5.452 -7.392 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.676 -5.172 -7.016 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.125 -6.247 -8.433 1.00 0.00 N ATOM 0 H ARG A 31 5.203 -0.713 -5.009 1.00 0.00 H new ATOM 0 HA ARG A 31 5.925 -2.888 -3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.669 -2.366 -5.986 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.728 -3.757 -6.108 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.484 -5.024 -4.616 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.877 -3.625 -3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.998 -4.399 -4.947 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.573 -3.052 -5.909 1.00 0.00 H new ATOM 0 HE ARG A 31 3.892 -5.177 -7.051 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.511 -4.561 -6.216 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.113 -5.568 -7.527 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.077 -6.466 -8.726 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.332 -6.640 -8.940 1.00 0.00 H new ATOM 302 N GLN A 32 8.096 -2.133 -5.767 1.00 0.00 N ATOM 303 CA GLN A 32 9.461 -2.366 -6.225 1.00 0.00 C ATOM 304 C GLN A 32 10.471 -1.989 -5.146 1.00 0.00 C ATOM 305 O GLN A 32 11.462 -2.687 -4.938 1.00 0.00 O ATOM 306 CB GLN A 32 9.736 -1.568 -7.501 1.00 0.00 C ATOM 307 CG GLN A 32 9.555 -2.379 -8.775 1.00 0.00 C ATOM 308 CD GLN A 32 10.719 -2.223 -9.736 1.00 0.00 C ATOM 309 OE1 GLN A 32 11.251 -3.208 -10.249 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.119 -0.982 -9.985 1.00 0.00 N ATOM 0 H GLN A 32 7.606 -1.388 -6.263 1.00 0.00 H new ATOM 0 HA GLN A 32 9.569 -3.429 -6.440 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.070 -0.706 -7.531 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.755 -1.183 -7.467 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.440 -3.432 -8.518 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.635 -2.069 -9.271 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.649 -0.195 -9.537 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.896 -0.815 -10.624 1.00 0.00 H new ATOM 319 N GLN A 33 10.215 -0.877 -4.466 1.00 0.00 N ATOM 320 CA GLN A 33 11.104 -0.401 -3.414 1.00 0.00 C ATOM 321 C GLN A 33 10.954 -1.224 -2.138 1.00 0.00 C ATOM 322 O GLN A 33 11.945 -1.574 -1.498 1.00 0.00 O ATOM 323 CB GLN A 33 10.832 1.075 -3.118 1.00 0.00 C ATOM 324 CG GLN A 33 10.896 1.965 -4.348 1.00 0.00 C ATOM 325 CD GLN A 33 12.114 2.868 -4.354 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.059 2.658 -3.593 1.00 0.00 O ATOM 327 NE2 GLN A 33 12.097 3.882 -5.212 1.00 0.00 N ATOM 0 H GLN A 33 9.398 -0.288 -4.625 1.00 0.00 H new ATOM 0 HA GLN A 33 12.128 -0.515 -3.770 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.846 1.170 -2.662 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.557 1.429 -2.385 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.906 1.342 -5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.995 2.577 -4.396 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.293 4.018 -5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.888 4.524 -5.258 1.00 0.00 H new ATOM 336 N LEU A 34 9.714 -1.526 -1.765 1.00 0.00 N ATOM 337 CA LEU A 34 9.456 -2.304 -0.559 1.00 0.00 C ATOM 338 C LEU A 34 10.026 -3.708 -0.691 1.00 0.00 C ATOM 339 O LEU A 34 10.585 -4.254 0.261 1.00 0.00 O ATOM 340 CB LEU A 34 7.955 -2.365 -0.270 1.00 0.00 C ATOM 341 CG LEU A 34 7.456 -1.339 0.749 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.985 -1.032 0.524 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.688 -1.841 2.168 1.00 0.00 C ATOM 0 H LEU A 34 8.877 -1.246 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 34 9.951 -1.809 0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.413 -2.221 -1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.709 -3.364 0.091 1.00 0.00 H new ATOM 0 HG LEU A 34 8.021 -0.417 0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.649 -0.300 1.259 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.847 -0.628 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.402 -1.947 0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.327 -1.099 2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.149 -2.777 2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.754 -2.007 2.326 1.00 0.00 H new ATOM 355 N SER A 35 9.889 -4.285 -1.877 1.00 0.00 N ATOM 356 CA SER A 35 10.399 -5.624 -2.133 1.00 0.00 C ATOM 357 C SER A 35 11.921 -5.650 -2.021 1.00 0.00 C ATOM 358 O SER A 35 12.488 -6.479 -1.311 1.00 0.00 O ATOM 359 CB SER A 35 9.969 -6.100 -3.521 1.00 0.00 C ATOM 360 OG SER A 35 10.570 -5.318 -4.538 1.00 0.00 O ATOM 0 H SER A 35 9.430 -3.847 -2.676 1.00 0.00 H new ATOM 0 HA SER A 35 9.983 -6.297 -1.384 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.245 -7.146 -3.652 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.884 -6.044 -3.608 1.00 0.00 H new ATOM 0 HG SER A 35 9.981 -4.569 -4.766 1.00 0.00 H new ATOM 366 N SER A 36 12.576 -4.735 -2.732 1.00 0.00 N ATOM 367 CA SER A 36 14.033 -4.648 -2.716 1.00 0.00 C ATOM 368 C SER A 36 14.549 -4.186 -1.355 1.00 0.00 C ATOM 369 O SER A 36 15.578 -4.664 -0.877 1.00 0.00 O ATOM 370 CB SER A 36 14.517 -3.692 -3.807 1.00 0.00 C ATOM 371 OG SER A 36 15.744 -4.130 -4.362 1.00 0.00 O ATOM 0 H SER A 36 12.120 -4.043 -3.327 1.00 0.00 H new ATOM 0 HA SER A 36 14.428 -5.646 -2.908 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.764 -3.621 -4.592 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.639 -2.692 -3.391 1.00 0.00 H new ATOM 0 HG SER A 36 16.031 -3.503 -5.058 1.00 0.00 H new ATOM 377 N GLU A 37 13.837 -3.245 -0.743 1.00 0.00 N ATOM 378 CA GLU A 37 14.232 -2.706 0.555 1.00 0.00 C ATOM 379 C GLU A 37 14.108 -3.752 1.658 1.00 0.00 C ATOM 380 O GLU A 37 15.025 -3.934 2.458 1.00 0.00 O ATOM 381 CB GLU A 37 13.382 -1.482 0.901 1.00 0.00 C ATOM 382 CG GLU A 37 13.901 -0.701 2.098 1.00 0.00 C ATOM 383 CD GLU A 37 13.639 0.787 1.977 1.00 0.00 C ATOM 384 OE1 GLU A 37 13.820 1.334 0.869 1.00 0.00 O ATOM 385 OE2 GLU A 37 13.255 1.407 2.991 1.00 0.00 O ATOM 0 H GLU A 37 12.983 -2.839 -1.125 1.00 0.00 H new ATOM 0 HA GLU A 37 15.279 -2.412 0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.342 -0.821 0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.361 -1.804 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.429 -1.077 3.006 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.973 -0.871 2.202 1.00 0.00 H new ATOM 392 N LEU A 38 12.967 -4.430 1.705 1.00 0.00 N ATOM 393 CA LEU A 38 12.729 -5.449 2.723 1.00 0.00 C ATOM 394 C LEU A 38 13.304 -6.799 2.302 1.00 0.00 C ATOM 395 O LEU A 38 13.546 -7.667 3.139 1.00 0.00 O ATOM 396 CB LEU A 38 11.230 -5.584 2.999 1.00 0.00 C ATOM 397 CG LEU A 38 10.634 -4.490 3.889 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.952 -3.113 3.328 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.131 -4.677 4.025 1.00 0.00 C ATOM 0 H LEU A 38 12.194 -4.294 1.053 1.00 0.00 H new ATOM 0 HA LEU A 38 13.235 -5.133 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.699 -5.586 2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.048 -6.551 3.467 1.00 0.00 H new ATOM 0 HG LEU A 38 11.083 -4.568 4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.520 -2.348 3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.033 -2.980 3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.531 -3.022 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.723 -3.891 4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.667 -4.625 3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 38 8.924 -5.649 4.472 1.00 0.00 H new ATOM 411 N GLY A 39 13.523 -6.970 1.002 1.00 0.00 N ATOM 412 CA GLY A 39 14.069 -8.219 0.502 1.00 0.00 C ATOM 413 C GLY A 39 13.073 -9.359 0.577 1.00 0.00 C ATOM 414 O GLY A 39 13.459 -10.520 0.699 1.00 0.00 O ATOM 0 H GLY A 39 13.333 -6.268 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.386 -8.085 -0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.958 -8.479 1.077 1.00 0.00 H new ATOM 418 N LEU A 40 11.789 -9.025 0.500 1.00 0.00 N ATOM 419 CA LEU A 40 10.735 -10.032 0.556 1.00 0.00 C ATOM 420 C LEU A 40 10.109 -10.236 -0.817 1.00 0.00 C ATOM 421 O LEU A 40 10.274 -9.410 -1.716 1.00 0.00 O ATOM 422 CB LEU A 40 9.652 -9.636 1.564 1.00 0.00 C ATOM 423 CG LEU A 40 9.436 -8.131 1.740 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.831 -7.531 0.481 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.545 -7.862 2.943 1.00 0.00 C ATOM 0 H LEU A 40 11.453 -8.067 0.399 1.00 0.00 H new ATOM 0 HA LEU A 40 11.190 -10.968 0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.709 -10.087 1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.908 -10.065 2.533 1.00 0.00 H new ATOM 0 HG LEU A 40 10.403 -7.659 1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.684 -6.460 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.504 -7.697 -0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.871 -8.005 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.400 -6.788 3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.579 -8.345 2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.016 -8.261 3.841 1.00 0.00 H new ATOM 437 N ASN A 41 9.388 -11.339 -0.971 1.00 0.00 N ATOM 438 CA ASN A 41 8.734 -11.650 -2.234 1.00 0.00 C ATOM 439 C ASN A 41 7.370 -10.971 -2.314 1.00 0.00 C ATOM 440 O ASN A 41 6.719 -10.743 -1.294 1.00 0.00 O ATOM 441 CB ASN A 41 8.576 -13.164 -2.391 1.00 0.00 C ATOM 442 CG ASN A 41 9.046 -13.656 -3.747 1.00 0.00 C ATOM 443 OD1 ASN A 41 10.087 -14.303 -3.859 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.277 -13.351 -4.786 1.00 0.00 N ATOM 0 H ASN A 41 9.242 -12.032 -0.237 1.00 0.00 H new ATOM 0 HA ASN A 41 9.358 -11.274 -3.045 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.142 -13.669 -1.608 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.529 -13.434 -2.252 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.541 -13.655 -5.723 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.422 -12.812 -4.647 1.00 0.00 H new ATOM 451 N GLU A 42 6.942 -10.658 -3.531 1.00 0.00 N ATOM 452 CA GLU A 42 5.652 -10.011 -3.750 1.00 0.00 C ATOM 453 C GLU A 42 4.538 -10.795 -3.070 1.00 0.00 C ATOM 454 O GLU A 42 3.527 -10.231 -2.653 1.00 0.00 O ATOM 455 CB GLU A 42 5.366 -9.909 -5.244 1.00 0.00 C ATOM 456 CG GLU A 42 6.449 -9.182 -6.024 1.00 0.00 C ATOM 457 CD GLU A 42 6.816 -9.893 -7.312 1.00 0.00 C ATOM 458 OE1 GLU A 42 7.359 -11.015 -7.237 1.00 0.00 O ATOM 459 OE2 GLU A 42 6.561 -9.326 -8.396 1.00 0.00 O ATOM 0 H GLU A 42 7.470 -10.842 -4.384 1.00 0.00 H new ATOM 0 HA GLU A 42 5.692 -9.010 -3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.248 -10.913 -5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.417 -9.393 -5.389 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.110 -8.172 -6.255 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.338 -9.085 -5.401 1.00 0.00 H new ATOM 466 N ALA A 43 4.734 -12.104 -2.955 1.00 0.00 N ATOM 467 CA ALA A 43 3.744 -12.965 -2.314 1.00 0.00 C ATOM 468 C ALA A 43 3.510 -12.499 -0.884 1.00 0.00 C ATOM 469 O ALA A 43 2.390 -12.540 -0.375 1.00 0.00 O ATOM 470 CB ALA A 43 4.203 -14.415 -2.337 1.00 0.00 C ATOM 0 H ALA A 43 5.564 -12.591 -3.295 1.00 0.00 H new ATOM 0 HA ALA A 43 2.806 -12.900 -2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.453 -15.042 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.337 -14.738 -3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.149 -14.506 -1.803 1.00 0.00 H new ATOM 476 N GLN A 44 4.578 -12.016 -0.259 1.00 0.00 N ATOM 477 CA GLN A 44 4.507 -11.489 1.096 1.00 0.00 C ATOM 478 C GLN A 44 3.956 -10.071 1.054 1.00 0.00 C ATOM 479 O GLN A 44 3.339 -9.591 2.005 1.00 0.00 O ATOM 480 CB GLN A 44 5.896 -11.473 1.726 1.00 0.00 C ATOM 481 CG GLN A 44 6.354 -12.828 2.235 1.00 0.00 C ATOM 482 CD GLN A 44 5.495 -13.343 3.372 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.002 -14.470 3.332 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.311 -12.515 4.395 1.00 0.00 N ATOM 0 H GLN A 44 5.509 -11.979 -0.674 1.00 0.00 H new ATOM 0 HA GLN A 44 3.853 -12.124 1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.614 -11.110 0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.901 -10.764 2.554 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.334 -13.546 1.415 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.389 -12.756 2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.739 -11.589 4.385 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.741 -12.805 5.190 1.00 0.00 H new ATOM 493 N ILE A 45 4.198 -9.412 -0.074 1.00 0.00 N ATOM 494 CA ILE A 45 3.752 -8.046 -0.292 1.00 0.00 C ATOM 495 C ILE A 45 2.226 -7.968 -0.335 1.00 0.00 C ATOM 496 O ILE A 45 1.632 -7.034 0.203 1.00 0.00 O ATOM 497 CB ILE A 45 4.342 -7.484 -1.608 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.859 -7.313 -1.471 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.690 -6.163 -1.990 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.262 -6.148 -0.592 1.00 0.00 C ATOM 0 H ILE A 45 4.709 -9.812 -0.861 1.00 0.00 H new ATOM 0 HA ILE A 45 4.108 -7.443 0.543 1.00 0.00 H new ATOM 0 HB ILE A 45 4.133 -8.198 -2.405 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.284 -8.230 -1.062 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.291 -7.176 -2.462 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.128 -5.796 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.619 -6.312 -2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.856 -5.433 -1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.349 -6.089 -0.542 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.867 -5.222 -1.011 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.860 -6.293 0.411 1.00 0.00 H new ATOM 512 N LYS A 46 1.591 -8.958 -0.960 1.00 0.00 N ATOM 513 CA LYS A 46 0.134 -8.986 -1.046 1.00 0.00 C ATOM 514 C LYS A 46 -0.467 -8.946 0.353 1.00 0.00 C ATOM 515 O LYS A 46 -1.346 -8.137 0.649 1.00 0.00 O ATOM 516 CB LYS A 46 -0.337 -10.239 -1.786 1.00 0.00 C ATOM 517 CG LYS A 46 -1.511 -9.987 -2.718 1.00 0.00 C ATOM 518 CD LYS A 46 -2.458 -11.175 -2.758 1.00 0.00 C ATOM 519 CE LYS A 46 -2.264 -12.002 -4.019 1.00 0.00 C ATOM 520 NZ LYS A 46 -3.311 -13.051 -4.163 1.00 0.00 N ATOM 0 H LYS A 46 2.059 -9.745 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.200 -8.111 -1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.494 -10.645 -2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.619 -10.998 -1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.053 -9.100 -2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.141 -9.782 -3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.293 -11.802 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.488 -10.822 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.285 -11.346 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.281 -12.472 -3.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.143 -13.592 -5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.275 -13.692 -3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.248 -12.602 -4.210 1.00 0.00 H new ATOM 534 N ILE A 47 0.044 -9.814 1.216 1.00 0.00 N ATOM 535 CA ILE A 47 -0.402 -9.885 2.602 1.00 0.00 C ATOM 536 C ILE A 47 0.038 -8.633 3.346 1.00 0.00 C ATOM 537 O ILE A 47 -0.697 -8.075 4.160 1.00 0.00 O ATOM 538 CB ILE A 47 0.196 -11.125 3.302 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.777 -12.302 3.220 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.561 -10.826 4.754 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.095 -13.652 3.230 1.00 0.00 C ATOM 0 H ILE A 47 0.775 -10.485 0.978 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.489 -9.961 2.611 1.00 0.00 H new ATOM 0 HB ILE A 47 1.115 -11.394 2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.471 -12.248 4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.370 -12.210 2.310 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.979 -11.721 5.216 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.298 -10.023 4.786 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.333 -10.520 5.298 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.846 -14.440 3.169 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.578 -13.726 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.475 -13.765 4.152 1.00 0.00 H new ATOM 553 N TRP A 48 1.258 -8.223 3.051 1.00 0.00 N ATOM 554 CA TRP A 48 1.867 -7.053 3.662 1.00 0.00 C ATOM 555 C TRP A 48 1.009 -5.821 3.432 1.00 0.00 C ATOM 556 O TRP A 48 0.687 -5.088 4.368 1.00 0.00 O ATOM 557 CB TRP A 48 3.253 -6.875 3.036 1.00 0.00 C ATOM 558 CG TRP A 48 4.062 -5.716 3.534 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.173 -5.782 4.319 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.860 -4.327 3.244 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.672 -4.521 4.531 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.884 -3.615 3.889 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.917 -3.616 2.507 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.993 -2.231 3.815 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.024 -2.243 2.434 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.056 -1.564 3.085 1.00 0.00 C ATOM 0 H TRP A 48 1.859 -8.695 2.376 1.00 0.00 H new ATOM 0 HA TRP A 48 1.954 -7.188 4.740 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.824 -7.788 3.204 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.131 -6.769 1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.598 -6.692 4.716 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.501 -4.298 5.082 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.114 -4.131 2.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.791 -1.704 4.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.297 -1.683 1.864 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.112 -0.488 3.008 1.00 0.00 H new ATOM 577 N PHE A 49 0.636 -5.606 2.182 1.00 0.00 N ATOM 578 CA PHE A 49 -0.195 -4.466 1.825 1.00 0.00 C ATOM 579 C PHE A 49 -1.605 -4.621 2.357 1.00 0.00 C ATOM 580 O PHE A 49 -2.194 -3.672 2.875 1.00 0.00 O ATOM 581 CB PHE A 49 -0.182 -4.234 0.317 1.00 0.00 C ATOM 582 CG PHE A 49 0.973 -3.369 -0.072 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.841 -1.994 -0.109 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.205 -3.932 -0.338 1.00 0.00 C ATOM 585 CE1 PHE A 49 1.930 -1.191 -0.405 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.292 -3.142 -0.644 1.00 0.00 C ATOM 587 CZ PHE A 49 3.158 -1.771 -0.672 1.00 0.00 C ATOM 0 H PHE A 49 0.894 -6.204 1.397 1.00 0.00 H new ATOM 0 HA PHE A 49 0.229 -3.580 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.119 -5.190 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.116 -3.764 0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.119 -1.542 0.094 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.319 -5.006 -0.306 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.821 -0.117 -0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.247 -3.597 -0.861 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.011 -1.149 -0.902 1.00 0.00 H new ATOM 597 N GLN A 50 -2.144 -5.821 2.228 1.00 0.00 N ATOM 598 CA GLN A 50 -3.485 -6.090 2.702 1.00 0.00 C ATOM 599 C GLN A 50 -3.544 -6.000 4.224 1.00 0.00 C ATOM 600 O GLN A 50 -4.571 -5.633 4.794 1.00 0.00 O ATOM 601 CB GLN A 50 -3.952 -7.470 2.237 1.00 0.00 C ATOM 602 CG GLN A 50 -4.320 -7.524 0.763 1.00 0.00 C ATOM 603 CD GLN A 50 -5.621 -8.261 0.513 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.590 -8.103 1.254 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.647 -9.074 -0.537 1.00 0.00 N ATOM 0 H GLN A 50 -1.674 -6.619 1.801 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.152 -5.337 2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.163 -8.196 2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.816 -7.771 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.402 -6.509 0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.518 -8.013 0.210 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.819 -9.175 -1.125 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.495 -9.598 -0.756 1.00 0.00 H new ATOM 614 N ASN A 51 -2.434 -6.339 4.882 1.00 0.00 N ATOM 615 CA ASN A 51 -2.369 -6.294 6.338 1.00 0.00 C ATOM 616 C ASN A 51 -2.237 -4.858 6.832 1.00 0.00 C ATOM 617 O ASN A 51 -2.814 -4.487 7.853 1.00 0.00 O ATOM 618 CB ASN A 51 -1.189 -7.129 6.842 1.00 0.00 C ATOM 619 CG ASN A 51 -1.551 -8.590 7.028 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.160 -9.184 6.008 1.00 0.00 O flip ATOM 621 ND2 ASN A 51 -1.286 -9.178 8.076 1.00 0.00 N flip ATOM 0 H ASN A 51 -1.573 -6.646 4.429 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.296 -6.711 6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.363 -7.049 6.135 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.838 -6.721 7.790 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.817 -8.683 8.834 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.535 -10.161 8.186 1.00 0.00 H new ATOM 628 N LYS A 52 -1.471 -4.055 6.101 1.00 0.00 N ATOM 629 CA LYS A 52 -1.262 -2.659 6.464 1.00 0.00 C ATOM 630 C LYS A 52 -2.573 -1.880 6.424 1.00 0.00 C ATOM 631 O LYS A 52 -2.867 -1.094 7.324 1.00 0.00 O ATOM 632 CB LYS A 52 -0.243 -2.011 5.524 1.00 0.00 C ATOM 633 CG LYS A 52 0.676 -1.018 6.216 1.00 0.00 C ATOM 634 CD LYS A 52 2.097 -1.108 5.683 1.00 0.00 C ATOM 635 CE LYS A 52 2.981 -1.943 6.596 1.00 0.00 C ATOM 636 NZ LYS A 52 3.681 -1.107 7.609 1.00 0.00 N ATOM 0 H LYS A 52 -0.985 -4.348 5.253 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.876 -2.632 7.483 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.361 -2.792 5.062 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.775 -1.502 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.296 -0.007 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.676 -1.208 7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.086 -1.546 4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.515 -0.106 5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.374 -2.693 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.717 -2.479 5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.273 -1.714 8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.281 -0.407 7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.979 -0.615 8.198 1.00 0.00 H new