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= -0.087 X(o=-0.087,f=0) USER MOD Single : A 33 GLN : amide:sc=-0.00201 X(o=-0.002,f=0) USER MOD Single : A 35 SER OG : rot 46:sc= 1.25 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.965 X(o=-0.96,f=-0.62) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.0041) USER MOD Single : A 51 ASN : amide:sc= -0.783 K(o=-0.78,f=-2.5!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.545 1.240 -7.134 1.00 0.00 N ATOM 231 CA ARG A 29 5.715 2.078 -6.892 1.00 0.00 C ATOM 232 C ARG A 29 6.459 1.648 -5.631 1.00 0.00 C ATOM 233 O ARG A 29 7.679 1.483 -5.644 1.00 0.00 O ATOM 234 CB ARG A 29 5.299 3.546 -6.773 1.00 0.00 C ATOM 235 CG ARG A 29 5.243 4.271 -8.108 1.00 0.00 C ATOM 236 CD ARG A 29 5.947 5.617 -8.044 1.00 0.00 C ATOM 237 NE ARG A 29 7.355 5.481 -7.677 1.00 0.00 N ATOM 238 CZ ARG A 29 8.272 6.421 -7.895 1.00 0.00 C ATOM 239 NH1 ARG A 29 7.934 7.566 -8.475 1.00 0.00 N ATOM 240 NH2 ARG A 29 9.531 6.215 -7.532 1.00 0.00 N ATOM 0 HA ARG A 29 6.389 1.959 -7.741 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.320 3.600 -6.298 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.000 4.062 -6.117 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.706 3.654 -8.878 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.203 4.417 -8.400 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.871 6.112 -9.012 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.443 6.256 -7.318 1.00 0.00 H new ATOM 0 HE ARG A 29 7.653 4.615 -7.227 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.967 7.729 -8.756 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.641 8.283 -8.639 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.796 5.337 -7.086 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.234 6.935 -7.699 1.00 0.00 H new ATOM 254 N ARG A 30 5.719 1.474 -4.543 1.00 0.00 N ATOM 255 CA ARG A 30 6.311 1.070 -3.272 1.00 0.00 C ATOM 256 C ARG A 30 6.567 -0.433 -3.232 1.00 0.00 C ATOM 257 O ARG A 30 7.503 -0.892 -2.582 1.00 0.00 O ATOM 258 CB ARG A 30 5.404 1.478 -2.109 1.00 0.00 C ATOM 259 CG ARG A 30 5.704 2.865 -1.565 1.00 0.00 C ATOM 260 CD ARG A 30 5.569 2.912 -0.051 1.00 0.00 C ATOM 261 NE ARG A 30 5.129 4.224 0.420 1.00 0.00 N ATOM 262 CZ ARG A 30 4.658 4.452 1.644 1.00 0.00 C ATOM 263 NH1 ARG A 30 4.566 3.462 2.522 1.00 0.00 N ATOM 264 NH2 ARG A 30 4.280 5.675 1.990 1.00 0.00 N ATOM 0 H ARG A 30 4.708 1.606 -4.514 1.00 0.00 H new ATOM 0 HA ARG A 30 7.269 1.580 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.366 1.442 -2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.508 0.750 -1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.714 3.158 -1.850 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.023 3.588 -2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.857 2.153 0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.527 2.666 0.406 1.00 0.00 H new ATOM 0 HE ARG A 30 5.186 5.011 -0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.857 2.520 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.204 3.643 3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.350 6.440 1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.919 5.851 2.928 1.00 0.00 H new ATOM 278 N ARG A 31 5.726 -1.194 -3.924 1.00 0.00 N ATOM 279 CA ARG A 31 5.860 -2.646 -3.959 1.00 0.00 C ATOM 280 C ARG A 31 7.219 -3.059 -4.512 1.00 0.00 C ATOM 281 O ARG A 31 7.832 -4.012 -4.032 1.00 0.00 O ATOM 282 CB ARG A 31 4.745 -3.262 -4.805 1.00 0.00 C ATOM 283 CG ARG A 31 3.489 -3.589 -4.014 1.00 0.00 C ATOM 284 CD ARG A 31 2.752 -4.779 -4.606 1.00 0.00 C ATOM 285 NE ARG A 31 2.485 -4.603 -6.032 1.00 0.00 N ATOM 286 CZ ARG A 31 1.572 -5.298 -6.707 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.838 -6.216 -6.091 1.00 0.00 N ATOM 288 NH2 ARG A 31 1.393 -5.075 -8.002 1.00 0.00 N ATOM 0 H ARG A 31 4.944 -0.830 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 31 5.779 -3.015 -2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.488 -2.573 -5.609 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.117 -4.174 -5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.755 -3.803 -2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.830 -2.721 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.343 -5.683 -4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.811 -4.923 -4.076 1.00 0.00 H new ATOM 0 HE ARG A 31 3.030 -3.907 -6.540 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.972 -6.392 -5.095 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.140 -6.745 -6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.955 -4.371 -8.481 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.694 -5.607 -8.519 1.00 0.00 H new ATOM 302 N GLN A 32 7.681 -2.337 -5.525 1.00 0.00 N ATOM 303 CA GLN A 32 8.968 -2.630 -6.144 1.00 0.00 C ATOM 304 C GLN A 32 10.120 -2.269 -5.213 1.00 0.00 C ATOM 305 O GLN A 32 11.104 -3.002 -5.113 1.00 0.00 O ATOM 306 CB GLN A 32 9.106 -1.869 -7.464 1.00 0.00 C ATOM 307 CG GLN A 32 9.955 -2.592 -8.497 1.00 0.00 C ATOM 308 CD GLN A 32 10.343 -1.699 -9.661 1.00 0.00 C ATOM 309 OE1 GLN A 32 10.030 -1.993 -10.814 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.029 -0.603 -9.361 1.00 0.00 N ATOM 0 H GLN A 32 7.185 -1.546 -5.935 1.00 0.00 H new ATOM 0 HA GLN A 32 9.010 -3.701 -6.342 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.113 -1.695 -7.879 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.544 -0.891 -7.266 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.858 -2.972 -8.019 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.406 -3.455 -8.873 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.266 -0.400 -8.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.319 0.036 -10.101 1.00 0.00 H new ATOM 319 N GLN A 33 9.994 -1.132 -4.537 1.00 0.00 N ATOM 320 CA GLN A 33 11.028 -0.670 -3.616 1.00 0.00 C ATOM 321 C GLN A 33 11.005 -1.463 -2.313 1.00 0.00 C ATOM 322 O GLN A 33 12.054 -1.761 -1.743 1.00 0.00 O ATOM 323 CB GLN A 33 10.849 0.821 -3.324 1.00 0.00 C ATOM 324 CG GLN A 33 11.382 1.724 -4.424 1.00 0.00 C ATOM 325 CD GLN A 33 11.063 3.187 -4.183 1.00 0.00 C ATOM 326 OE1 GLN A 33 11.418 3.749 -3.147 1.00 0.00 O ATOM 327 NE2 GLN A 33 10.390 3.811 -5.142 1.00 0.00 N ATOM 0 H GLN A 33 9.187 -0.513 -4.609 1.00 0.00 H new ATOM 0 HA GLN A 33 11.995 -0.829 -4.093 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.789 1.029 -3.176 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.355 1.063 -2.389 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.462 1.599 -4.500 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.958 1.416 -5.380 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.116 3.306 -5.984 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.147 4.796 -5.036 1.00 0.00 H new ATOM 336 N LEU A 34 9.808 -1.799 -1.844 1.00 0.00 N ATOM 337 CA LEU A 34 9.665 -2.554 -0.604 1.00 0.00 C ATOM 338 C LEU A 34 10.279 -3.940 -0.746 1.00 0.00 C ATOM 339 O LEU A 34 10.932 -4.436 0.171 1.00 0.00 O ATOM 340 CB LEU A 34 8.190 -2.669 -0.214 1.00 0.00 C ATOM 341 CG LEU A 34 7.729 -1.678 0.857 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.242 -1.395 0.717 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.042 -2.213 2.246 1.00 0.00 C ATOM 0 H LEU A 34 8.927 -1.562 -2.301 1.00 0.00 H new ATOM 0 HA LEU A 34 10.195 -2.018 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.581 -2.527 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.001 -3.681 0.143 1.00 0.00 H new ATOM 0 HG LEU A 34 8.271 -0.743 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.932 -0.688 1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.044 -0.970 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.683 -2.324 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.708 -1.496 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.526 -3.161 2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.117 -2.365 2.344 1.00 0.00 H new ATOM 355 N SER A 35 10.072 -4.560 -1.900 1.00 0.00 N ATOM 356 CA SER A 35 10.614 -5.886 -2.155 1.00 0.00 C ATOM 357 C SER A 35 12.138 -5.866 -2.078 1.00 0.00 C ATOM 358 O SER A 35 12.744 -6.648 -1.347 1.00 0.00 O ATOM 359 CB SER A 35 10.168 -6.389 -3.528 1.00 0.00 C ATOM 360 OG SER A 35 10.826 -7.596 -3.870 1.00 0.00 O ATOM 0 H SER A 35 9.534 -4.166 -2.672 1.00 0.00 H new ATOM 0 HA SER A 35 10.234 -6.563 -1.390 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.090 -6.547 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.379 -5.631 -4.282 1.00 0.00 H new ATOM 0 HG SER A 35 10.803 -8.209 -3.106 1.00 0.00 H new ATOM 366 N SER A 36 12.749 -4.962 -2.839 1.00 0.00 N ATOM 367 CA SER A 36 14.203 -4.834 -2.861 1.00 0.00 C ATOM 368 C SER A 36 14.739 -4.292 -1.537 1.00 0.00 C ATOM 369 O SER A 36 15.751 -4.771 -1.024 1.00 0.00 O ATOM 370 CB SER A 36 14.634 -3.916 -4.008 1.00 0.00 C ATOM 371 OG SER A 36 15.964 -4.193 -4.411 1.00 0.00 O ATOM 0 H SER A 36 12.259 -4.307 -3.449 1.00 0.00 H new ATOM 0 HA SER A 36 14.621 -5.829 -3.013 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.960 -4.046 -4.855 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.555 -2.875 -3.694 1.00 0.00 H new ATOM 0 HG SER A 36 16.215 -3.595 -5.146 1.00 0.00 H new ATOM 377 N GLU A 37 14.064 -3.280 -0.997 1.00 0.00 N ATOM 378 CA GLU A 37 14.482 -2.658 0.257 1.00 0.00 C ATOM 379 C GLU A 37 14.274 -3.590 1.447 1.00 0.00 C ATOM 380 O GLU A 37 15.183 -3.796 2.251 1.00 0.00 O ATOM 381 CB GLU A 37 13.717 -1.352 0.480 1.00 0.00 C ATOM 382 CG GLU A 37 14.379 -0.424 1.484 1.00 0.00 C ATOM 383 CD GLU A 37 13.376 0.283 2.375 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.985 -0.300 3.408 1.00 0.00 O ATOM 385 OE2 GLU A 37 12.981 1.419 2.040 1.00 0.00 O ATOM 0 H GLU A 37 13.224 -2.873 -1.409 1.00 0.00 H new ATOM 0 HA GLU A 37 15.548 -2.446 0.179 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.617 -0.832 -0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.709 -1.585 0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.069 -0.998 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.972 0.319 0.950 1.00 0.00 H new ATOM 392 N LEU A 38 13.072 -4.144 1.563 1.00 0.00 N ATOM 393 CA LEU A 38 12.751 -5.045 2.667 1.00 0.00 C ATOM 394 C LEU A 38 13.186 -6.477 2.358 1.00 0.00 C ATOM 395 O LEU A 38 13.234 -7.322 3.251 1.00 0.00 O ATOM 396 CB LEU A 38 11.248 -5.006 2.967 1.00 0.00 C ATOM 397 CG LEU A 38 10.887 -4.712 4.423 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.835 -3.213 4.668 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.557 -5.359 4.781 1.00 0.00 C ATOM 0 H LEU A 38 12.305 -3.987 0.909 1.00 0.00 H new ATOM 0 HA LEU A 38 13.299 -4.705 3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.786 -4.249 2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.812 -5.965 2.687 1.00 0.00 H new ATOM 0 HG LEU A 38 11.661 -5.137 5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.577 -3.023 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.809 -2.775 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.082 -2.764 4.020 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.314 -5.140 5.821 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.774 -4.963 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.629 -6.438 4.644 1.00 0.00 H new ATOM 411 N GLY A 39 13.499 -6.746 1.093 1.00 0.00 N ATOM 412 CA GLY A 39 13.918 -8.080 0.706 1.00 0.00 C ATOM 413 C GLY A 39 12.777 -9.072 0.785 1.00 0.00 C ATOM 414 O GLY A 39 12.984 -10.249 1.080 1.00 0.00 O ATOM 0 H GLY A 39 13.470 -6.066 0.333 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.310 -8.057 -0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.731 -8.408 1.354 1.00 0.00 H new ATOM 418 N LEU A 40 11.567 -8.586 0.532 1.00 0.00 N ATOM 419 CA LEU A 40 10.378 -9.425 0.586 1.00 0.00 C ATOM 420 C LEU A 40 9.916 -9.827 -0.805 1.00 0.00 C ATOM 421 O LEU A 40 10.170 -9.128 -1.787 1.00 0.00 O ATOM 422 CB LEU A 40 9.239 -8.684 1.285 1.00 0.00 C ATOM 423 CG LEU A 40 9.027 -9.037 2.753 1.00 0.00 C ATOM 424 CD1 LEU A 40 7.938 -8.157 3.342 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.670 -10.510 2.897 1.00 0.00 C ATOM 0 H LEU A 40 11.385 -7.613 0.287 1.00 0.00 H new ATOM 0 HA LEU A 40 10.641 -10.324 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.427 -7.613 1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.314 -8.884 0.744 1.00 0.00 H new ATOM 0 HG LEU A 40 9.953 -8.859 3.300 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.791 -8.414 4.391 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.233 -7.111 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.008 -8.314 2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.522 -10.747 3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.753 -10.718 2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.479 -11.121 2.498 1.00 0.00 H new ATOM 437 N ASN A 41 9.203 -10.941 -0.872 1.00 0.00 N ATOM 438 CA ASN A 41 8.663 -11.427 -2.128 1.00 0.00 C ATOM 439 C ASN A 41 7.302 -10.785 -2.370 1.00 0.00 C ATOM 440 O ASN A 41 6.549 -10.547 -1.426 1.00 0.00 O ATOM 441 CB ASN A 41 8.534 -12.951 -2.100 1.00 0.00 C ATOM 442 CG ASN A 41 8.908 -13.586 -3.425 1.00 0.00 C ATOM 443 OD1 ASN A 41 8.129 -13.296 -4.458 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 9.887 -14.327 -3.517 1.00 0.00 N flip ATOM 0 H ASN A 41 8.985 -11.527 -0.066 1.00 0.00 H new ATOM 0 HA ASN A 41 9.340 -11.158 -2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.173 -13.353 -1.314 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.509 -13.222 -1.847 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.458 -14.522 -2.695 1.00 0.00 H new ATOM 0 HD22 ASN A 41 10.127 -14.746 -4.416 1.00 0.00 H new ATOM 451 N GLU A 42 6.982 -10.506 -3.628 1.00 0.00 N ATOM 452 CA GLU A 42 5.702 -9.892 -3.962 1.00 0.00 C ATOM 453 C GLU A 42 4.563 -10.655 -3.293 1.00 0.00 C ATOM 454 O GLU A 42 3.547 -10.075 -2.909 1.00 0.00 O ATOM 455 CB GLU A 42 5.499 -9.876 -5.477 1.00 0.00 C ATOM 456 CG GLU A 42 6.672 -9.287 -6.243 1.00 0.00 C ATOM 457 CD GLU A 42 7.530 -10.350 -6.901 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.959 -11.295 -7.486 1.00 0.00 O ATOM 459 OE2 GLU A 42 8.772 -10.238 -6.832 1.00 0.00 O ATOM 0 H GLU A 42 7.586 -10.693 -4.428 1.00 0.00 H new ATOM 0 HA GLU A 42 5.704 -8.865 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.326 -10.895 -5.822 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.601 -9.304 -5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.297 -8.604 -7.005 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.287 -8.698 -5.562 1.00 0.00 H new ATOM 466 N ALA A 43 4.755 -11.962 -3.149 1.00 0.00 N ATOM 467 CA ALA A 43 3.760 -12.819 -2.515 1.00 0.00 C ATOM 468 C ALA A 43 3.519 -12.385 -1.074 1.00 0.00 C ATOM 469 O ALA A 43 2.383 -12.371 -0.601 1.00 0.00 O ATOM 470 CB ALA A 43 4.205 -14.273 -2.564 1.00 0.00 C ATOM 0 H ALA A 43 5.593 -12.452 -3.464 1.00 0.00 H new ATOM 0 HA ALA A 43 2.823 -12.723 -3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.452 -14.900 -2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.329 -14.581 -3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.154 -14.381 -2.038 1.00 0.00 H new ATOM 476 N GLN A 44 4.596 -12.010 -0.392 1.00 0.00 N ATOM 477 CA GLN A 44 4.507 -11.546 0.987 1.00 0.00 C ATOM 478 C GLN A 44 4.000 -10.116 1.010 1.00 0.00 C ATOM 479 O GLN A 44 3.348 -9.680 1.958 1.00 0.00 O ATOM 480 CB GLN A 44 5.880 -11.610 1.654 1.00 0.00 C ATOM 481 CG GLN A 44 6.329 -13.020 2.001 1.00 0.00 C ATOM 482 CD GLN A 44 6.872 -13.128 3.412 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.928 -13.717 3.641 1.00 0.00 O ATOM 484 NE2 GLN A 44 6.149 -12.557 4.369 1.00 0.00 N ATOM 0 H GLN A 44 5.542 -12.019 -0.773 1.00 0.00 H new ATOM 0 HA GLN A 44 3.816 -12.189 1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.617 -11.157 0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.859 -11.011 2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.488 -13.704 1.886 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.097 -13.337 1.295 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.279 -12.079 4.134 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.464 -12.597 5.338 1.00 0.00 H new ATOM 493 N ILE A 45 4.317 -9.399 -0.056 1.00 0.00 N ATOM 494 CA ILE A 45 3.920 -8.015 -0.208 1.00 0.00 C ATOM 495 C ILE A 45 2.401 -7.890 -0.331 1.00 0.00 C ATOM 496 O ILE A 45 1.801 -6.973 0.228 1.00 0.00 O ATOM 497 CB ILE A 45 4.617 -7.395 -1.434 1.00 0.00 C ATOM 498 CG1 ILE A 45 6.126 -7.283 -1.158 1.00 0.00 C ATOM 499 CG2 ILE A 45 4.015 -6.039 -1.784 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.610 -5.869 -0.917 1.00 0.00 C ATOM 0 H ILE A 45 4.858 -9.764 -0.840 1.00 0.00 H new ATOM 0 HA ILE A 45 4.228 -7.470 0.684 1.00 0.00 H new ATOM 0 HB ILE A 45 4.462 -8.043 -2.297 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.371 -7.892 -0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.671 -7.702 -2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.528 -5.627 -2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.956 -6.159 -2.011 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.131 -5.360 -0.939 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.684 -5.879 -0.730 1.00 0.00 H new ATOM 0 HD12 ILE A 45 6.400 -5.258 -1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.095 -5.451 -0.052 1.00 0.00 H new ATOM 512 N LYS A 46 1.779 -8.822 -1.051 1.00 0.00 N ATOM 513 CA LYS A 46 0.329 -8.806 -1.217 1.00 0.00 C ATOM 514 C LYS A 46 -0.345 -8.806 0.149 1.00 0.00 C ATOM 515 O LYS A 46 -1.209 -7.979 0.433 1.00 0.00 O ATOM 516 CB LYS A 46 -0.130 -10.014 -2.036 1.00 0.00 C ATOM 517 CG LYS A 46 -1.031 -9.650 -3.204 1.00 0.00 C ATOM 518 CD LYS A 46 -1.553 -10.889 -3.914 1.00 0.00 C ATOM 519 CE LYS A 46 -1.568 -10.702 -5.423 1.00 0.00 C ATOM 520 NZ LYS A 46 -1.206 -11.956 -6.141 1.00 0.00 N ATOM 0 H LYS A 46 2.253 -9.591 -1.525 1.00 0.00 H new ATOM 0 HA LYS A 46 0.045 -7.901 -1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.746 -10.540 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.660 -10.706 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.870 -9.055 -2.845 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.479 -9.030 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.929 -11.746 -3.659 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.561 -11.113 -3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.559 -10.376 -5.739 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.870 -9.912 -5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.228 -11.787 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.250 -12.254 -5.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.887 -12.704 -5.899 1.00 0.00 H new ATOM 534 N ILE A 47 0.088 -9.729 0.998 1.00 0.00 N ATOM 535 CA ILE A 47 -0.436 -9.840 2.355 1.00 0.00 C ATOM 536 C ILE A 47 0.008 -8.638 3.172 1.00 0.00 C ATOM 537 O ILE A 47 -0.745 -8.083 3.973 1.00 0.00 O ATOM 538 CB ILE A 47 0.082 -11.127 3.034 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.943 -12.254 2.894 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.419 -10.884 4.503 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.371 -13.628 3.163 1.00 0.00 C ATOM 0 H ILE A 47 0.806 -10.417 0.769 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.524 -9.877 2.303 1.00 0.00 H new ATOM 0 HB ILE A 47 1.001 -11.426 2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.768 -12.072 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.358 -12.233 1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.781 -11.809 4.951 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.192 -10.119 4.577 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.474 -10.550 5.031 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.154 -14.377 3.046 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.435 -13.831 2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.019 -13.667 4.180 1.00 0.00 H new ATOM 553 N TRP A 48 1.254 -8.261 2.948 1.00 0.00 N ATOM 554 CA TRP A 48 1.878 -7.140 3.630 1.00 0.00 C ATOM 555 C TRP A 48 1.048 -5.883 3.445 1.00 0.00 C ATOM 556 O TRP A 48 0.722 -5.188 4.408 1.00 0.00 O ATOM 557 CB TRP A 48 3.275 -6.962 3.031 1.00 0.00 C ATOM 558 CG TRP A 48 4.102 -5.846 3.589 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.199 -5.970 4.386 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.940 -4.443 3.351 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.726 -4.734 4.653 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.972 -3.783 4.037 1.00 0.00 C ATOM 563 CE3 TRP A 48 3.026 -3.680 2.629 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.117 -2.401 4.021 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.169 -2.308 2.612 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.208 -1.682 3.304 1.00 0.00 C ATOM 0 H TRP A 48 1.868 -8.729 2.281 1.00 0.00 H new ATOM 0 HA TRP A 48 1.947 -7.329 4.701 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.825 -7.894 3.164 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.169 -6.805 1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.595 -6.905 4.754 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.553 -4.555 5.223 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.218 -4.154 2.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.919 -1.915 4.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.466 -1.708 2.054 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.293 -0.606 3.270 1.00 0.00 H new ATOM 577 N PHE A 49 0.700 -5.607 2.200 1.00 0.00 N ATOM 578 CA PHE A 49 -0.108 -4.439 1.881 1.00 0.00 C ATOM 579 C PHE A 49 -1.526 -4.600 2.390 1.00 0.00 C ATOM 580 O PHE A 49 -2.108 -3.667 2.943 1.00 0.00 O ATOM 581 CB PHE A 49 -0.071 -4.145 0.384 1.00 0.00 C ATOM 582 CG PHE A 49 1.101 -3.282 0.049 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.994 -1.905 0.090 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.324 -3.852 -0.242 1.00 0.00 C ATOM 585 CE1 PHE A 49 2.098 -1.107 -0.152 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.428 -3.064 -0.497 1.00 0.00 C ATOM 587 CZ PHE A 49 3.318 -1.692 -0.446 1.00 0.00 C ATOM 0 H PHE A 49 0.963 -6.174 1.394 1.00 0.00 H new ATOM 0 HA PHE A 49 0.321 -3.578 2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.014 -5.079 -0.175 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.993 -3.649 0.082 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.041 -1.448 0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.418 -4.928 -0.270 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.008 -0.031 -0.112 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.376 -3.522 -0.736 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.183 -1.073 -0.635 1.00 0.00 H new ATOM 597 N GLN A 50 -2.078 -5.788 2.205 1.00 0.00 N ATOM 598 CA GLN A 50 -3.427 -6.061 2.655 1.00 0.00 C ATOM 599 C GLN A 50 -3.509 -5.974 4.177 1.00 0.00 C ATOM 600 O GLN A 50 -4.545 -5.607 4.732 1.00 0.00 O ATOM 601 CB GLN A 50 -3.884 -7.443 2.186 1.00 0.00 C ATOM 602 CG GLN A 50 -4.219 -7.508 0.706 1.00 0.00 C ATOM 603 CD GLN A 50 -4.927 -8.794 0.325 1.00 0.00 C ATOM 604 OE1 GLN A 50 -4.502 -9.504 -0.586 1.00 0.00 O ATOM 605 NE2 GLN A 50 -6.014 -9.100 1.023 1.00 0.00 N ATOM 0 H GLN A 50 -1.613 -6.573 1.749 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.088 -5.310 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.100 -8.168 2.404 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.761 -7.740 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.849 -6.659 0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.301 -7.417 0.125 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -6.331 -8.482 1.770 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.532 -9.953 0.812 1.00 0.00 H new ATOM 614 N ASN A 51 -2.409 -6.315 4.847 1.00 0.00 N ATOM 615 CA ASN A 51 -2.361 -6.276 6.305 1.00 0.00 C ATOM 616 C ASN A 51 -2.287 -4.839 6.811 1.00 0.00 C ATOM 617 O ASN A 51 -2.796 -4.522 7.886 1.00 0.00 O ATOM 618 CB ASN A 51 -1.162 -7.073 6.818 1.00 0.00 C ATOM 619 CG ASN A 51 -1.510 -8.521 7.106 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.681 -8.873 7.246 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.491 -9.368 7.196 1.00 0.00 N ATOM 0 H ASN A 51 -1.543 -6.620 4.404 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.278 -6.727 6.685 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.361 -7.035 6.080 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.781 -6.606 7.726 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.663 -10.355 7.388 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.464 -9.032 7.073 1.00 0.00 H new ATOM 628 N LYS A 52 -1.651 -3.974 6.028 1.00 0.00 N ATOM 629 CA LYS A 52 -1.511 -2.570 6.397 1.00 0.00 C ATOM 630 C LYS A 52 -2.852 -1.848 6.311 1.00 0.00 C ATOM 631 O LYS A 52 -3.112 -0.907 7.062 1.00 0.00 O ATOM 632 CB LYS A 52 -0.490 -1.880 5.491 1.00 0.00 C ATOM 633 CG LYS A 52 0.868 -2.566 5.474 1.00 0.00 C ATOM 634 CD LYS A 52 1.957 -1.669 6.044 1.00 0.00 C ATOM 635 CE LYS A 52 2.307 -2.057 7.472 1.00 0.00 C ATOM 636 NZ LYS A 52 3.398 -3.069 7.519 1.00 0.00 N ATOM 0 H LYS A 52 -1.225 -4.220 5.135 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.159 -2.526 7.428 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.883 -1.845 4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.363 -0.849 5.820 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.817 -3.489 6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.123 -2.844 4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.848 -1.734 5.419 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.625 -0.631 6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.611 -1.169 8.026 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.421 -2.454 7.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.608 -3.308 8.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.098 -3.926 7.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.251 -2.681 7.068 1.00 0.00 H new