USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 467 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 27 GLN : amide:sc= 0.319 X(o=0.64,f=0.56) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0.318 USER MOD Single : A 25 GLN : amide:sc= -0.0902 K(o=-0.09,f=-1.2) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 38 THR OG1 : rot 36:sc= 0.0346 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00322 USER MOD Single : A 47 SER OG : rot 177:sc= -1.19 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -146:sc= -0.0192 (180deg=-1.4) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 HIS : no HD1:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 91:sc= 0.105 USER MOD Single : A 75 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.018) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -171:sc= -4.61! (180deg=-4.9!) USER MOD Single : A 89 SER OG : rot 180:sc= -1.49 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -5.778 4.888 12.036 1.00 0.00 N ATOM 73 CA GLN A 25 -5.275 4.460 10.725 1.00 0.00 C ATOM 74 C GLN A 25 -6.465 3.986 9.875 1.00 0.00 C ATOM 75 O GLN A 25 -7.502 3.566 10.409 1.00 0.00 O ATOM 76 CB GLN A 25 -4.215 3.327 10.856 1.00 0.00 C ATOM 77 CG GLN A 25 -3.096 3.620 11.877 1.00 0.00 C ATOM 78 CD GLN A 25 -2.082 2.491 12.027 1.00 0.00 C ATOM 79 OE1 GLN A 25 -1.824 1.746 11.088 1.00 0.00 O ATOM 80 NE2 GLN A 25 -1.503 2.350 13.210 1.00 0.00 N ATOM 0 HA GLN A 25 -4.781 5.304 10.244 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.720 2.404 11.143 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.763 3.153 9.879 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.572 4.527 11.576 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.548 3.820 12.848 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.738 2.986 13.972 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.822 1.606 13.359 1.00 0.00 H new ATOM 89 N LEU A 26 -6.293 4.069 8.559 1.00 0.00 N ATOM 90 CA LEU A 26 -7.282 3.667 7.559 1.00 0.00 C ATOM 91 C LEU A 26 -6.816 2.374 6.865 1.00 0.00 C ATOM 92 O LEU A 26 -5.697 2.310 6.344 1.00 0.00 O ATOM 93 CB LEU A 26 -7.465 4.819 6.537 1.00 0.00 C ATOM 94 CG LEU A 26 -7.884 6.194 7.156 1.00 0.00 C ATOM 95 CD1 LEU A 26 -7.944 7.293 6.088 1.00 0.00 C ATOM 96 CD2 LEU A 26 -9.224 6.089 7.925 1.00 0.00 C ATOM 0 H LEU A 26 -5.434 4.429 8.144 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.243 3.469 8.034 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.530 4.953 5.992 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.219 4.521 5.808 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.114 6.472 7.876 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.238 8.235 6.551 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.963 7.406 5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.674 7.020 5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.482 7.063 8.341 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.010 5.765 7.243 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.124 5.365 8.733 1.00 0.00 H new ATOM 108 N GLN A 27 -7.685 1.353 6.871 1.00 0.00 N ATOM 109 CA GLN A 27 -7.395 0.050 6.249 1.00 0.00 C ATOM 110 C GLN A 27 -7.784 0.122 4.766 1.00 0.00 C ATOM 111 O GLN A 27 -8.969 0.078 4.423 1.00 0.00 O ATOM 112 CB GLN A 27 -8.171 -1.083 6.978 1.00 0.00 C ATOM 113 CG GLN A 27 -7.827 -1.235 8.475 1.00 0.00 C ATOM 114 CD GLN A 27 -6.367 -1.606 8.738 1.00 0.00 C ATOM 115 OE1 GLN A 27 -5.715 -2.274 7.928 1.00 0.00 O ATOM 116 NE2 GLN A 27 -5.842 -1.189 9.880 1.00 0.00 N ATOM 0 H GLN A 27 -8.606 1.405 7.305 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.332 -0.177 6.333 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.240 -0.894 6.881 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.968 -2.028 6.474 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.052 -0.299 8.987 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.471 -1.999 8.910 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.405 -0.639 10.529 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.875 -1.418 10.110 1.00 0.00 H new ATOM 125 N LEU A 28 -6.775 0.262 3.898 1.00 0.00 N ATOM 126 CA LEU A 28 -6.980 0.485 2.454 1.00 0.00 C ATOM 127 C LEU A 28 -6.546 -0.763 1.669 1.00 0.00 C ATOM 128 O LEU A 28 -5.452 -1.298 1.894 1.00 0.00 O ATOM 129 CB LEU A 28 -6.183 1.736 1.996 1.00 0.00 C ATOM 130 CG LEU A 28 -6.415 3.032 2.845 1.00 0.00 C ATOM 131 CD1 LEU A 28 -5.483 4.173 2.408 1.00 0.00 C ATOM 132 CD2 LEU A 28 -7.889 3.481 2.792 1.00 0.00 C ATOM 0 H LEU A 28 -5.793 0.225 4.172 1.00 0.00 H new ATOM 0 HA LEU A 28 -8.037 0.663 2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.120 1.495 2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.442 1.951 0.959 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.173 2.784 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.675 5.054 3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.445 3.863 2.532 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.667 4.412 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.016 4.383 3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.169 3.689 1.759 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.525 2.689 3.188 1.00 0.00 H new ATOM 144 N ARG A 29 -7.413 -1.216 0.752 1.00 0.00 N ATOM 145 CA ARG A 29 -7.178 -2.414 -0.064 1.00 0.00 C ATOM 146 C ARG A 29 -6.553 -2.000 -1.398 1.00 0.00 C ATOM 147 O ARG A 29 -7.194 -1.352 -2.225 1.00 0.00 O ATOM 148 CB ARG A 29 -8.498 -3.201 -0.274 1.00 0.00 C ATOM 149 CG ARG A 29 -9.126 -3.701 1.044 1.00 0.00 C ATOM 150 CD ARG A 29 -10.382 -4.554 0.820 1.00 0.00 C ATOM 151 NE ARG A 29 -11.002 -4.933 2.106 1.00 0.00 N ATOM 152 CZ ARG A 29 -12.229 -4.570 2.518 1.00 0.00 C ATOM 153 NH1 ARG A 29 -12.990 -3.761 1.775 1.00 0.00 N ATOM 154 NH2 ARG A 29 -12.675 -4.996 3.692 1.00 0.00 N ATOM 0 H ARG A 29 -8.303 -0.758 0.555 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.486 -3.078 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.215 -2.563 -0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.305 -4.055 -0.923 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.388 -4.286 1.593 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.381 -2.844 1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.100 -3.999 0.216 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.121 -5.452 0.260 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.453 -5.520 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.642 -3.411 0.883 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.919 -3.494 2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.088 -5.594 4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.605 -4.726 4.013 1.00 0.00 H new ATOM 168 N VAL A 30 -5.280 -2.343 -1.560 1.00 0.00 N ATOM 169 CA VAL A 30 -4.503 -2.035 -2.760 1.00 0.00 C ATOM 170 C VAL A 30 -4.425 -3.297 -3.634 1.00 0.00 C ATOM 171 O VAL A 30 -4.030 -4.358 -3.148 1.00 0.00 O ATOM 172 CB VAL A 30 -3.047 -1.554 -2.402 1.00 0.00 C ATOM 173 CG1 VAL A 30 -2.439 -0.727 -3.552 1.00 0.00 C ATOM 174 CG2 VAL A 30 -2.999 -0.796 -1.057 1.00 0.00 C ATOM 0 H VAL A 30 -4.749 -2.850 -0.852 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.999 -1.225 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.431 -2.444 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.433 -0.408 -3.278 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.393 -1.337 -4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.060 0.149 -3.738 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.975 -0.484 -0.852 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.642 0.082 -1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.346 -1.451 -0.258 1.00 0.00 H new ATOM 184 N GLN A 31 -4.786 -3.187 -4.917 1.00 0.00 N ATOM 185 CA GLN A 31 -4.805 -4.335 -5.852 1.00 0.00 C ATOM 186 C GLN A 31 -4.152 -3.922 -7.166 1.00 0.00 C ATOM 187 O GLN A 31 -4.189 -2.749 -7.524 1.00 0.00 O ATOM 188 CB GLN A 31 -6.247 -4.820 -6.151 1.00 0.00 C ATOM 189 CG GLN A 31 -7.081 -5.216 -4.921 1.00 0.00 C ATOM 190 CD GLN A 31 -8.471 -5.760 -5.274 1.00 0.00 C ATOM 191 OE1 GLN A 31 -8.672 -6.378 -6.324 1.00 0.00 O ATOM 192 NE2 GLN A 31 -9.441 -5.538 -4.400 1.00 0.00 N ATOM 0 H GLN A 31 -5.074 -2.306 -5.343 1.00 0.00 H new ATOM 0 HA GLN A 31 -4.260 -5.153 -5.380 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.774 -4.030 -6.686 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.192 -5.677 -6.822 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.538 -5.970 -4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.193 -4.347 -4.273 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.246 -5.024 -3.541 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.383 -5.881 -4.586 1.00 0.00 H new ATOM 201 N GLY A 32 -3.589 -4.892 -7.887 1.00 0.00 N ATOM 202 CA GLY A 32 -3.023 -4.641 -9.212 1.00 0.00 C ATOM 203 C GLY A 32 -4.026 -4.848 -10.326 1.00 0.00 C ATOM 204 O GLY A 32 -5.209 -5.109 -10.072 1.00 0.00 O ATOM 0 H GLY A 32 -3.513 -5.860 -7.575 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.646 -3.619 -9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.170 -5.302 -9.369 1.00 0.00 H new ATOM 302 N THR A 38 -3.324 -8.861 -4.487 1.00 0.00 N ATOM 303 CA THR A 38 -4.107 -8.031 -3.556 1.00 0.00 C ATOM 304 C THR A 38 -3.390 -7.953 -2.197 1.00 0.00 C ATOM 305 O THR A 38 -2.789 -8.929 -1.739 1.00 0.00 O ATOM 306 CB THR A 38 -5.556 -8.609 -3.374 1.00 0.00 C ATOM 307 OG1 THR A 38 -6.234 -8.585 -4.634 1.00 0.00 O ATOM 308 CG2 THR A 38 -6.400 -7.831 -2.337 1.00 0.00 C ATOM 0 HA THR A 38 -4.193 -7.028 -3.974 1.00 0.00 H new ATOM 0 HB THR A 38 -5.445 -9.627 -3.000 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.597 -8.782 -5.352 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.389 -8.283 -2.260 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.908 -7.869 -1.365 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.499 -6.793 -2.654 1.00 0.00 H new ATOM 316 N LEU A 39 -3.442 -6.769 -1.588 1.00 0.00 N ATOM 317 CA LEU A 39 -2.932 -6.504 -0.242 1.00 0.00 C ATOM 318 C LEU A 39 -3.883 -5.528 0.443 1.00 0.00 C ATOM 319 O LEU A 39 -4.456 -4.654 -0.199 1.00 0.00 O ATOM 320 CB LEU A 39 -1.501 -5.900 -0.321 1.00 0.00 C ATOM 321 CG LEU A 39 -0.701 -5.826 1.025 1.00 0.00 C ATOM 322 CD1 LEU A 39 -0.251 -7.225 1.503 1.00 0.00 C ATOM 323 CD2 LEU A 39 0.503 -4.868 0.919 1.00 0.00 C ATOM 0 H LEU A 39 -3.851 -5.945 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.875 -7.431 0.328 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.921 -6.488 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.578 -4.892 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.382 -5.424 1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.300 -7.130 2.439 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.127 -7.855 1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.391 -7.678 0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.033 -4.843 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.178 -5.217 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.150 -3.866 0.674 1.00 0.00 H new ATOM 335 N GLU A 40 -4.051 -5.711 1.738 1.00 0.00 N ATOM 336 CA GLU A 40 -4.806 -4.823 2.595 1.00 0.00 C ATOM 337 C GLU A 40 -3.835 -4.322 3.658 1.00 0.00 C ATOM 338 O GLU A 40 -3.315 -5.110 4.457 1.00 0.00 O ATOM 339 CB GLU A 40 -6.018 -5.552 3.223 1.00 0.00 C ATOM 340 CG GLU A 40 -6.723 -4.732 4.309 1.00 0.00 C ATOM 341 CD GLU A 40 -7.974 -5.420 4.877 1.00 0.00 C ATOM 342 OE1 GLU A 40 -7.825 -6.323 5.734 1.00 0.00 O ATOM 343 OE2 GLU A 40 -9.102 -5.082 4.459 1.00 0.00 O ATOM 0 H GLU A 40 -3.653 -6.507 2.236 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.221 -3.988 2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.734 -5.794 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.683 -6.497 3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.022 -4.540 5.122 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.006 -3.763 3.897 1.00 0.00 H new ATOM 350 N VAL A 41 -3.587 -3.019 3.639 1.00 0.00 N ATOM 351 CA VAL A 41 -2.535 -2.374 4.432 1.00 0.00 C ATOM 352 C VAL A 41 -3.139 -1.276 5.317 1.00 0.00 C ATOM 353 O VAL A 41 -4.152 -0.660 4.967 1.00 0.00 O ATOM 354 CB VAL A 41 -1.412 -1.795 3.479 1.00 0.00 C ATOM 355 CG1 VAL A 41 -2.029 -0.963 2.341 1.00 0.00 C ATOM 356 CG2 VAL A 41 -0.338 -0.976 4.249 1.00 0.00 C ATOM 0 H VAL A 41 -4.117 -2.365 3.064 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.072 -3.114 5.085 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.899 -2.652 3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.236 -0.577 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.697 -1.591 1.752 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.592 -0.131 2.763 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.407 -0.603 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.814 -0.135 4.754 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.147 -1.615 4.987 1.00 0.00 H new ATOM 366 N SER A 42 -2.498 -1.056 6.467 1.00 0.00 N ATOM 367 CA SER A 42 -2.869 -0.005 7.400 1.00 0.00 C ATOM 368 C SER A 42 -2.043 1.248 7.058 1.00 0.00 C ATOM 369 O SER A 42 -0.821 1.264 7.249 1.00 0.00 O ATOM 370 CB SER A 42 -2.578 -0.486 8.842 1.00 0.00 C ATOM 371 OG SER A 42 -3.108 -1.786 9.075 1.00 0.00 O ATOM 0 H SER A 42 -1.700 -1.611 6.774 1.00 0.00 H new ATOM 0 HA SER A 42 -3.930 0.233 7.327 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.502 -0.495 9.014 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.009 0.217 9.555 1.00 0.00 H new ATOM 0 HG SER A 42 -2.906 -2.062 9.994 1.00 0.00 H new ATOM 377 N LEU A 43 -2.713 2.259 6.501 1.00 0.00 N ATOM 378 CA LEU A 43 -2.117 3.579 6.243 1.00 0.00 C ATOM 379 C LEU A 43 -2.655 4.570 7.268 1.00 0.00 C ATOM 380 O LEU A 43 -3.859 4.780 7.336 1.00 0.00 O ATOM 381 CB LEU A 43 -2.428 4.082 4.804 1.00 0.00 C ATOM 382 CG LEU A 43 -1.912 5.525 4.465 1.00 0.00 C ATOM 383 CD1 LEU A 43 -0.421 5.675 4.790 1.00 0.00 C ATOM 384 CD2 LEU A 43 -2.183 5.908 2.999 1.00 0.00 C ATOM 0 H LEU A 43 -3.689 2.188 6.214 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.034 3.493 6.330 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.991 3.382 4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.507 4.057 4.655 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.474 6.214 5.096 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.095 6.685 4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.260 5.490 5.852 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.153 4.956 4.205 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.809 6.914 2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.677 5.203 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.256 5.878 2.807 1.00 0.00 H new ATOM 396 N SER A 44 -1.751 5.221 8.010 1.00 0.00 N ATOM 397 CA SER A 44 -2.121 6.169 9.062 1.00 0.00 C ATOM 398 C SER A 44 -2.648 7.464 8.411 1.00 0.00 C ATOM 399 O SER A 44 -2.192 7.841 7.324 1.00 0.00 O ATOM 400 CB SER A 44 -0.904 6.438 9.970 1.00 0.00 C ATOM 401 OG SER A 44 -0.369 5.226 10.478 1.00 0.00 O ATOM 0 H SER A 44 -0.744 5.104 7.896 1.00 0.00 H new ATOM 0 HA SER A 44 -2.913 5.755 9.686 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.137 6.970 9.407 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.199 7.084 10.797 1.00 0.00 H new ATOM 0 HG SER A 44 0.403 5.423 11.049 1.00 0.00 H new ATOM 407 N ARG A 45 -3.599 8.124 9.089 1.00 0.00 N ATOM 408 CA ARG A 45 -4.350 9.283 8.547 1.00 0.00 C ATOM 409 C ARG A 45 -3.425 10.482 8.204 1.00 0.00 C ATOM 410 O ARG A 45 -3.736 11.284 7.312 1.00 0.00 O ATOM 411 CB ARG A 45 -5.438 9.711 9.569 1.00 0.00 C ATOM 412 CG ARG A 45 -4.855 10.167 10.922 1.00 0.00 C ATOM 413 CD ARG A 45 -5.904 10.559 11.966 1.00 0.00 C ATOM 414 NE ARG A 45 -5.247 11.020 13.210 1.00 0.00 N ATOM 415 CZ ARG A 45 -5.559 10.625 14.455 1.00 0.00 C ATOM 416 NH1 ARG A 45 -6.556 9.772 14.672 1.00 0.00 N ATOM 417 NH2 ARG A 45 -4.857 11.086 15.481 1.00 0.00 N ATOM 0 H ARG A 45 -3.876 7.872 10.038 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.817 8.973 7.612 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.028 10.522 9.143 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.118 8.876 9.737 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.240 9.364 11.327 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.196 11.018 10.751 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.543 11.349 11.570 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.548 9.706 12.182 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.491 11.697 13.113 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.096 9.408 13.887 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.781 9.482 15.624 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.087 11.735 15.321 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.087 10.791 16.430 1.00 0.00 H new ATOM 431 N ASP A 46 -2.283 10.584 8.917 1.00 0.00 N ATOM 432 CA ASP A 46 -1.308 11.683 8.746 1.00 0.00 C ATOM 433 C ASP A 46 -0.102 11.226 7.896 1.00 0.00 C ATOM 434 O ASP A 46 0.710 12.053 7.474 1.00 0.00 O ATOM 435 CB ASP A 46 -0.816 12.190 10.133 1.00 0.00 C ATOM 436 CG ASP A 46 -1.956 12.649 11.070 1.00 0.00 C ATOM 437 OD1 ASP A 46 -2.566 13.702 10.812 1.00 0.00 O ATOM 438 OD2 ASP A 46 -2.238 11.960 12.080 1.00 0.00 O ATOM 0 H ASP A 46 -2.011 9.906 9.628 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.809 12.499 8.224 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.255 11.394 10.622 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.126 13.020 9.982 1.00 0.00 H new ATOM 443 N SER A 47 0.019 9.906 7.664 1.00 0.00 N ATOM 444 CA SER A 47 1.104 9.326 6.873 1.00 0.00 C ATOM 445 C SER A 47 0.754 9.398 5.374 1.00 0.00 C ATOM 446 O SER A 47 -0.385 9.105 4.995 1.00 0.00 O ATOM 447 CB SER A 47 1.354 7.866 7.302 1.00 0.00 C ATOM 448 OG SER A 47 1.753 7.793 8.659 1.00 0.00 O ATOM 0 H SER A 47 -0.639 9.215 8.024 1.00 0.00 H new ATOM 0 HA SER A 47 2.017 9.896 7.047 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.447 7.280 7.155 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.124 7.425 6.669 1.00 0.00 H new ATOM 0 HG SER A 47 1.857 6.854 8.919 1.00 0.00 H new ATOM 454 N PRO A 48 1.717 9.823 4.501 1.00 0.00 N ATOM 455 CA PRO A 48 1.496 9.897 3.046 1.00 0.00 C ATOM 456 C PRO A 48 1.335 8.525 2.393 1.00 0.00 C ATOM 457 O PRO A 48 1.802 7.515 2.915 1.00 0.00 O ATOM 458 CB PRO A 48 2.750 10.619 2.479 1.00 0.00 C ATOM 459 CG PRO A 48 3.564 11.051 3.659 1.00 0.00 C ATOM 460 CD PRO A 48 3.073 10.279 4.872 1.00 0.00 C ATOM 0 HA PRO A 48 0.566 10.425 2.833 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.324 9.952 1.836 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.462 11.477 1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.622 10.856 3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.461 12.124 3.822 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.727 9.436 5.097 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.050 10.910 5.760 1.00 0.00 H new ATOM 468 N LEU A 49 0.696 8.539 1.224 1.00 0.00 N ATOM 469 CA LEU A 49 0.503 7.373 0.366 1.00 0.00 C ATOM 470 C LEU A 49 1.824 6.679 0.039 1.00 0.00 C ATOM 471 O LEU A 49 1.828 5.478 -0.136 1.00 0.00 O ATOM 472 CB LEU A 49 -0.253 7.800 -0.933 1.00 0.00 C ATOM 473 CG LEU A 49 -1.809 7.770 -0.867 1.00 0.00 C ATOM 474 CD1 LEU A 49 -2.314 6.319 -0.838 1.00 0.00 C ATOM 475 CD2 LEU A 49 -2.352 8.576 0.330 1.00 0.00 C ATOM 0 H LEU A 49 0.286 9.389 0.837 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.102 6.645 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.059 8.811 -1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.068 7.148 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.190 8.251 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.403 6.314 -0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.986 5.802 -1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.911 5.811 0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.441 8.528 0.337 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.964 8.155 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.035 9.615 0.242 1.00 0.00 H new ATOM 487 N LYS A 50 2.933 7.438 -0.029 1.00 0.00 N ATOM 488 CA LYS A 50 4.270 6.898 -0.334 1.00 0.00 C ATOM 489 C LYS A 50 4.714 5.797 0.655 1.00 0.00 C ATOM 490 O LYS A 50 5.418 4.870 0.259 1.00 0.00 O ATOM 491 CB LYS A 50 5.310 8.063 -0.432 1.00 0.00 C ATOM 492 CG LYS A 50 5.613 8.866 0.871 1.00 0.00 C ATOM 493 CD LYS A 50 6.734 8.252 1.750 1.00 0.00 C ATOM 494 CE LYS A 50 7.014 9.067 3.021 1.00 0.00 C ATOM 495 NZ LYS A 50 8.021 8.410 3.894 1.00 0.00 N ATOM 0 H LYS A 50 2.927 8.446 0.127 1.00 0.00 H new ATOM 0 HA LYS A 50 4.215 6.405 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.249 7.647 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.958 8.766 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.895 9.883 0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.700 8.935 1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.453 7.237 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.649 8.179 1.163 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.367 10.060 2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.086 9.202 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.180 8.993 4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.674 7.472 4.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.915 8.304 3.374 1.00 0.00 H new ATOM 509 N THR A 51 4.319 5.917 1.948 1.00 0.00 N ATOM 510 CA THR A 51 4.659 4.902 2.965 1.00 0.00 C ATOM 511 C THR A 51 3.846 3.598 2.741 1.00 0.00 C ATOM 512 O THR A 51 4.333 2.495 3.005 1.00 0.00 O ATOM 513 CB THR A 51 4.495 5.441 4.431 1.00 0.00 C ATOM 514 OG1 THR A 51 5.275 4.641 5.336 1.00 0.00 O ATOM 515 CG2 THR A 51 3.044 5.456 4.930 1.00 0.00 C ATOM 0 H THR A 51 3.770 6.700 2.304 1.00 0.00 H new ATOM 0 HA THR A 51 5.716 4.667 2.841 1.00 0.00 H new ATOM 0 HB THR A 51 4.842 6.474 4.406 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.170 4.983 6.248 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.014 5.841 5.949 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.443 6.095 4.283 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.643 4.443 4.913 1.00 0.00 H new ATOM 523 N LEU A 52 2.602 3.763 2.240 1.00 0.00 N ATOM 524 CA LEU A 52 1.715 2.657 1.815 1.00 0.00 C ATOM 525 C LEU A 52 2.276 1.975 0.557 1.00 0.00 C ATOM 526 O LEU A 52 2.229 0.748 0.435 1.00 0.00 O ATOM 527 CB LEU A 52 0.273 3.216 1.571 1.00 0.00 C ATOM 528 CG LEU A 52 -0.779 2.267 0.866 1.00 0.00 C ATOM 529 CD1 LEU A 52 -2.196 2.491 1.427 1.00 0.00 C ATOM 530 CD2 LEU A 52 -0.796 2.444 -0.686 1.00 0.00 C ATOM 0 H LEU A 52 2.179 4.683 2.118 1.00 0.00 H new ATOM 0 HA LEU A 52 1.666 1.902 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.138 3.513 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.362 4.121 0.970 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.463 1.247 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.896 1.825 0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.201 2.281 2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.495 3.526 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.534 1.770 -1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.055 3.474 -0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.189 2.211 -1.090 1.00 0.00 H new ATOM 542 N MET A 53 2.771 2.807 -0.378 1.00 0.00 N ATOM 543 CA MET A 53 3.421 2.361 -1.622 1.00 0.00 C ATOM 544 C MET A 53 4.624 1.484 -1.289 1.00 0.00 C ATOM 545 O MET A 53 4.756 0.371 -1.799 1.00 0.00 O ATOM 546 CB MET A 53 3.878 3.574 -2.485 1.00 0.00 C ATOM 547 CG MET A 53 2.747 4.490 -2.957 1.00 0.00 C ATOM 548 SD MET A 53 3.362 5.949 -3.828 1.00 0.00 S ATOM 549 CE MET A 53 1.849 6.860 -4.123 1.00 0.00 C ATOM 0 H MET A 53 2.730 3.822 -0.288 1.00 0.00 H new ATOM 0 HA MET A 53 2.695 1.787 -2.198 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.588 4.166 -1.907 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.411 3.200 -3.359 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.081 3.931 -3.614 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.156 4.805 -2.097 1.00 0.00 H new ATOM 0 HE1 MET A 53 1.921 7.386 -5.075 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.008 6.168 -4.153 1.00 0.00 H new ATOM 0 HE3 MET A 53 1.697 7.582 -3.321 1.00 0.00 H new ATOM 559 N SER A 54 5.441 2.007 -0.358 1.00 0.00 N ATOM 560 CA SER A 54 6.651 1.356 0.131 1.00 0.00 C ATOM 561 C SER A 54 6.314 0.032 0.840 1.00 0.00 C ATOM 562 O SER A 54 7.020 -0.955 0.667 1.00 0.00 O ATOM 563 CB SER A 54 7.410 2.313 1.080 1.00 0.00 C ATOM 564 OG SER A 54 8.637 1.758 1.524 1.00 0.00 O ATOM 0 H SER A 54 5.268 2.912 0.079 1.00 0.00 H new ATOM 0 HA SER A 54 7.292 1.120 -0.718 1.00 0.00 H new ATOM 0 HB2 SER A 54 7.603 3.255 0.567 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.783 2.542 1.942 1.00 0.00 H new ATOM 0 HG SER A 54 9.087 2.393 2.120 1.00 0.00 H new ATOM 570 N HIS A 55 5.200 0.018 1.603 1.00 0.00 N ATOM 571 CA HIS A 55 4.734 -1.182 2.322 1.00 0.00 C ATOM 572 C HIS A 55 4.378 -2.297 1.316 1.00 0.00 C ATOM 573 O HIS A 55 4.813 -3.435 1.466 1.00 0.00 O ATOM 574 CB HIS A 55 3.500 -0.834 3.205 1.00 0.00 C ATOM 575 CG HIS A 55 3.058 -1.944 4.144 1.00 0.00 C ATOM 576 ND1 HIS A 55 3.140 -1.844 5.517 1.00 0.00 N ATOM 577 CD2 HIS A 55 2.493 -3.158 3.902 1.00 0.00 C ATOM 578 CE1 HIS A 55 2.648 -2.935 6.071 1.00 0.00 C ATOM 579 NE2 HIS A 55 2.251 -3.746 5.115 1.00 0.00 N ATOM 0 H HIS A 55 4.603 0.834 1.736 1.00 0.00 H new ATOM 0 HA HIS A 55 5.535 -1.539 2.970 1.00 0.00 H new ATOM 0 HB2 HIS A 55 3.731 0.052 3.796 1.00 0.00 H new ATOM 0 HB3 HIS A 55 2.666 -0.574 2.553 1.00 0.00 H new ATOM 0 HD2 HIS A 55 2.275 -3.580 2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 55 2.582 -3.130 7.131 1.00 0.00 H new ATOM 0 HE2 HIS A 55 1.831 -4.665 5.254 1.00 0.00 H new ATOM 588 N TYR A 56 3.567 -1.925 0.313 1.00 0.00 N ATOM 589 CA TYR A 56 3.058 -2.833 -0.732 1.00 0.00 C ATOM 590 C TYR A 56 4.191 -3.559 -1.481 1.00 0.00 C ATOM 591 O TYR A 56 4.227 -4.801 -1.529 1.00 0.00 O ATOM 592 CB TYR A 56 2.193 -2.013 -1.722 1.00 0.00 C ATOM 593 CG TYR A 56 1.388 -2.848 -2.735 1.00 0.00 C ATOM 594 CD1 TYR A 56 0.109 -3.293 -2.422 1.00 0.00 C ATOM 595 CD2 TYR A 56 1.900 -3.177 -3.999 1.00 0.00 C ATOM 596 CE1 TYR A 56 -0.635 -4.025 -3.319 1.00 0.00 C ATOM 597 CE2 TYR A 56 1.151 -3.910 -4.899 1.00 0.00 C ATOM 598 CZ TYR A 56 -0.117 -4.327 -4.548 1.00 0.00 C ATOM 599 OH TYR A 56 -0.881 -5.034 -5.438 1.00 0.00 O ATOM 0 H TYR A 56 3.239 -0.966 0.202 1.00 0.00 H new ATOM 0 HA TYR A 56 2.458 -3.607 -0.253 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.499 -1.397 -1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 56 2.844 -1.333 -2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -0.310 -3.059 -1.454 1.00 0.00 H new ATOM 0 HD2 TYR A 56 2.893 -2.853 -4.272 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -1.626 -4.360 -3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 56 1.555 -4.155 -5.870 1.00 0.00 H new ATOM 0 HH TYR A 56 -0.376 -5.170 -6.267 1.00 0.00 H new ATOM 609 N GLU A 57 5.096 -2.756 -2.063 1.00 0.00 N ATOM 610 CA GLU A 57 6.197 -3.272 -2.886 1.00 0.00 C ATOM 611 C GLU A 57 7.188 -4.103 -2.043 1.00 0.00 C ATOM 612 O GLU A 57 7.590 -5.178 -2.466 1.00 0.00 O ATOM 613 CB GLU A 57 6.892 -2.133 -3.684 1.00 0.00 C ATOM 614 CG GLU A 57 7.459 -0.983 -2.832 1.00 0.00 C ATOM 615 CD GLU A 57 7.856 0.245 -3.675 1.00 0.00 C ATOM 616 OE1 GLU A 57 6.998 1.126 -3.910 1.00 0.00 O ATOM 617 OE2 GLU A 57 9.029 0.344 -4.101 1.00 0.00 O ATOM 0 H GLU A 57 5.084 -1.740 -1.976 1.00 0.00 H new ATOM 0 HA GLU A 57 5.774 -3.952 -3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.704 -2.565 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.175 -1.719 -4.393 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.717 -0.685 -2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.331 -1.339 -2.284 1.00 0.00 H new ATOM 624 N GLU A 58 7.535 -3.635 -0.829 1.00 0.00 N ATOM 625 CA GLU A 58 8.420 -4.399 0.085 1.00 0.00 C ATOM 626 C GLU A 58 7.794 -5.738 0.537 1.00 0.00 C ATOM 627 O GLU A 58 8.514 -6.735 0.649 1.00 0.00 O ATOM 628 CB GLU A 58 8.834 -3.561 1.321 1.00 0.00 C ATOM 629 CG GLU A 58 9.727 -2.347 0.993 1.00 0.00 C ATOM 630 CD GLU A 58 11.008 -2.707 0.222 1.00 0.00 C ATOM 631 OE1 GLU A 58 11.866 -3.429 0.776 1.00 0.00 O ATOM 632 OE2 GLU A 58 11.162 -2.285 -0.944 1.00 0.00 O ATOM 0 H GLU A 58 7.221 -2.739 -0.456 1.00 0.00 H new ATOM 0 HA GLU A 58 9.315 -4.630 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.934 -3.210 1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.362 -4.207 2.023 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.150 -1.632 0.406 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.002 -1.849 1.923 1.00 0.00 H new ATOM 639 N ALA A 59 6.462 -5.752 0.789 1.00 0.00 N ATOM 640 CA ALA A 59 5.718 -6.960 1.231 1.00 0.00 C ATOM 641 C ALA A 59 5.881 -8.158 0.269 1.00 0.00 C ATOM 642 O ALA A 59 6.288 -9.250 0.685 1.00 0.00 O ATOM 643 CB ALA A 59 4.221 -6.625 1.407 1.00 0.00 C ATOM 0 H ALA A 59 5.872 -4.926 0.692 1.00 0.00 H new ATOM 0 HA ALA A 59 6.148 -7.262 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.684 -7.517 1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.109 -5.842 2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.811 -6.280 0.458 1.00 0.00 H new ATOM 756 N LEU A 67 6.137 -0.117 -8.847 1.00 0.00 N ATOM 757 CA LEU A 67 4.950 -0.112 -9.717 1.00 0.00 C ATOM 758 C LEU A 67 4.098 1.136 -9.396 1.00 0.00 C ATOM 759 O LEU A 67 4.221 1.704 -8.303 1.00 0.00 O ATOM 760 CB LEU A 67 4.136 -1.467 -9.594 1.00 0.00 C ATOM 761 CG LEU A 67 4.093 -2.235 -8.209 1.00 0.00 C ATOM 762 CD1 LEU A 67 5.440 -2.859 -7.822 1.00 0.00 C ATOM 763 CD2 LEU A 67 3.555 -1.358 -7.069 1.00 0.00 C ATOM 0 HA LEU A 67 5.258 -0.052 -10.761 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.106 -1.255 -9.881 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.538 -2.157 -10.336 1.00 0.00 H new ATOM 0 HG LEU A 67 3.392 -3.055 -8.361 1.00 0.00 H new ATOM 0 HD11 LEU A 67 5.343 -3.370 -6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.742 -3.575 -8.586 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.194 -2.076 -7.741 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.546 -1.931 -6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 67 4.195 -0.484 -6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 67 2.541 -1.035 -7.306 1.00 0.00 H new ATOM 775 N SER A 68 3.263 1.570 -10.357 1.00 0.00 N ATOM 776 CA SER A 68 2.445 2.797 -10.217 1.00 0.00 C ATOM 777 C SER A 68 1.223 2.548 -9.315 1.00 0.00 C ATOM 778 O SER A 68 0.748 1.417 -9.216 1.00 0.00 O ATOM 779 CB SER A 68 1.984 3.295 -11.604 1.00 0.00 C ATOM 780 OG SER A 68 3.074 3.441 -12.492 1.00 0.00 O ATOM 0 H SER A 68 3.134 1.088 -11.247 1.00 0.00 H new ATOM 0 HA SER A 68 3.065 3.563 -9.750 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.264 2.592 -12.023 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.471 4.251 -11.496 1.00 0.00 H new ATOM 0 HG SER A 68 2.748 3.756 -13.361 1.00 0.00 H new ATOM 786 N PHE A 69 0.732 3.616 -8.660 1.00 0.00 N ATOM 787 CA PHE A 69 -0.453 3.573 -7.774 1.00 0.00 C ATOM 788 C PHE A 69 -1.471 4.628 -8.235 1.00 0.00 C ATOM 789 O PHE A 69 -1.124 5.809 -8.395 1.00 0.00 O ATOM 790 CB PHE A 69 -0.067 3.820 -6.283 1.00 0.00 C ATOM 791 CG PHE A 69 0.735 2.691 -5.637 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.091 2.529 -5.911 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.134 1.791 -4.756 1.00 0.00 C ATOM 794 CE1 PHE A 69 2.817 1.513 -5.329 1.00 0.00 C ATOM 795 CE2 PHE A 69 0.865 0.771 -4.174 1.00 0.00 C ATOM 796 CZ PHE A 69 2.205 0.631 -4.464 1.00 0.00 C ATOM 0 H PHE A 69 1.149 4.544 -8.730 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.892 2.578 -7.839 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.512 4.741 -6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.979 3.976 -5.707 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.581 3.211 -6.590 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.916 1.892 -4.525 1.00 0.00 H new ATOM 0 HE1 PHE A 69 3.869 1.407 -5.551 1.00 0.00 H new ATOM 0 HE2 PHE A 69 0.386 0.084 -3.492 1.00 0.00 H new ATOM 0 HZ PHE A 69 2.775 -0.169 -4.014 1.00 0.00 H new ATOM 806 N PHE A 70 -2.710 4.180 -8.483 1.00 0.00 N ATOM 807 CA PHE A 70 -3.831 5.043 -8.900 1.00 0.00 C ATOM 808 C PHE A 70 -5.018 4.864 -7.938 1.00 0.00 C ATOM 809 O PHE A 70 -5.255 3.784 -7.441 1.00 0.00 O ATOM 810 CB PHE A 70 -4.258 4.718 -10.363 1.00 0.00 C ATOM 811 CG PHE A 70 -3.244 5.133 -11.442 1.00 0.00 C ATOM 812 CD1 PHE A 70 -2.099 4.378 -11.687 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.444 6.275 -12.217 1.00 0.00 C ATOM 814 CE1 PHE A 70 -1.195 4.750 -12.665 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.540 6.644 -13.195 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.417 5.881 -13.419 1.00 0.00 C ATOM 0 H PHE A 70 -2.968 3.197 -8.399 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.505 6.082 -8.865 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.434 3.645 -10.445 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.207 5.214 -10.567 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.915 3.488 -11.104 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.321 6.882 -12.050 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -0.312 4.152 -12.838 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.715 7.532 -13.784 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.711 6.168 -14.184 1.00 0.00 H new ATOM 826 N PHE A 71 -5.731 5.951 -7.669 1.00 0.00 N ATOM 827 CA PHE A 71 -6.965 5.937 -6.862 1.00 0.00 C ATOM 828 C PHE A 71 -8.122 6.438 -7.736 1.00 0.00 C ATOM 829 O PHE A 71 -8.221 7.637 -7.994 1.00 0.00 O ATOM 830 CB PHE A 71 -6.790 6.796 -5.577 1.00 0.00 C ATOM 831 CG PHE A 71 -8.076 6.958 -4.767 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.716 5.846 -4.217 1.00 0.00 C ATOM 833 CD2 PHE A 71 -8.667 8.210 -4.594 1.00 0.00 C ATOM 834 CE1 PHE A 71 -9.894 5.985 -3.516 1.00 0.00 C ATOM 835 CE2 PHE A 71 -9.849 8.345 -3.897 1.00 0.00 C ATOM 836 CZ PHE A 71 -10.464 7.234 -3.360 1.00 0.00 C ATOM 0 H PHE A 71 -5.474 6.880 -8.004 1.00 0.00 H new ATOM 0 HA PHE A 71 -7.188 4.923 -6.530 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.028 6.338 -4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -6.421 7.783 -5.857 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.283 4.865 -4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -8.192 9.085 -5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.372 5.117 -3.088 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.293 9.321 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.392 7.340 -2.817 1.00 0.00 H new ATOM 846 N ASP A 72 -8.992 5.506 -8.176 1.00 0.00 N ATOM 847 CA ASP A 72 -10.043 5.761 -9.197 1.00 0.00 C ATOM 848 C ASP A 72 -9.437 6.329 -10.520 1.00 0.00 C ATOM 849 O ASP A 72 -10.103 7.026 -11.292 1.00 0.00 O ATOM 850 CB ASP A 72 -11.160 6.681 -8.595 1.00 0.00 C ATOM 851 CG ASP A 72 -12.435 6.766 -9.458 1.00 0.00 C ATOM 852 OD1 ASP A 72 -13.105 5.726 -9.642 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.768 7.860 -9.968 1.00 0.00 O ATOM 0 H ASP A 72 -8.989 4.545 -7.833 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.508 4.813 -9.469 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.427 6.310 -7.605 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.757 7.685 -8.461 1.00 0.00 H new ATOM 858 N GLY A 73 -8.168 5.967 -10.793 1.00 0.00 N ATOM 859 CA GLY A 73 -7.434 6.453 -11.973 1.00 0.00 C ATOM 860 C GLY A 73 -6.675 7.760 -11.730 1.00 0.00 C ATOM 861 O GLY A 73 -6.044 8.290 -12.650 1.00 0.00 O ATOM 0 H GLY A 73 -7.628 5.333 -10.204 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.727 5.687 -12.291 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.137 6.599 -12.793 1.00 0.00 H new ATOM 865 N THR A 74 -6.739 8.280 -10.495 1.00 0.00 N ATOM 866 CA THR A 74 -5.977 9.470 -10.073 1.00 0.00 C ATOM 867 C THR A 74 -4.525 9.066 -9.770 1.00 0.00 C ATOM 868 O THR A 74 -4.286 8.233 -8.893 1.00 0.00 O ATOM 869 CB THR A 74 -6.632 10.127 -8.808 1.00 0.00 C ATOM 870 OG1 THR A 74 -8.011 10.426 -9.092 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.899 11.401 -8.341 1.00 0.00 C ATOM 0 H THR A 74 -7.322 7.887 -9.756 1.00 0.00 H new ATOM 0 HA THR A 74 -5.989 10.202 -10.880 1.00 0.00 H new ATOM 0 HB THR A 74 -6.556 9.410 -7.991 1.00 0.00 H new ATOM 0 HG1 THR A 74 -8.571 9.663 -8.836 1.00 0.00 H new ATOM 0 HG21 THR A 74 -6.400 11.808 -7.463 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.867 11.155 -8.089 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.911 12.141 -9.141 1.00 0.00 H new ATOM 879 N LYS A 75 -3.571 9.654 -10.503 1.00 0.00 N ATOM 880 CA LYS A 75 -2.145 9.361 -10.314 1.00 0.00 C ATOM 881 C LYS A 75 -1.671 9.958 -8.976 1.00 0.00 C ATOM 882 O LYS A 75 -1.660 11.179 -8.794 1.00 0.00 O ATOM 883 CB LYS A 75 -1.279 9.885 -11.493 1.00 0.00 C ATOM 884 CG LYS A 75 0.237 9.626 -11.319 1.00 0.00 C ATOM 885 CD LYS A 75 0.588 8.121 -11.185 1.00 0.00 C ATOM 886 CE LYS A 75 2.036 7.892 -10.727 1.00 0.00 C ATOM 887 NZ LYS A 75 3.024 8.551 -11.623 1.00 0.00 N ATOM 0 H LYS A 75 -3.762 10.338 -11.235 1.00 0.00 H new ATOM 0 HA LYS A 75 -2.021 8.278 -10.292 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.615 9.413 -12.416 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.444 10.957 -11.605 1.00 0.00 H new ATOM 0 HG2 LYS A 75 0.771 10.042 -12.173 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.590 10.155 -10.434 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -0.093 7.655 -10.473 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.432 7.628 -12.145 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.158 8.273 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.238 6.822 -10.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 3.987 8.285 -11.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 2.861 8.246 -12.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 2.916 9.583 -11.559 1.00 0.00 H new ATOM 901 N LEU A 76 -1.303 9.066 -8.049 1.00 0.00 N ATOM 902 CA LEU A 76 -0.808 9.436 -6.719 1.00 0.00 C ATOM 903 C LEU A 76 0.703 9.750 -6.829 1.00 0.00 C ATOM 904 O LEU A 76 1.465 8.935 -7.364 1.00 0.00 O ATOM 905 CB LEU A 76 -1.078 8.272 -5.725 1.00 0.00 C ATOM 906 CG LEU A 76 -2.524 7.681 -5.739 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.685 6.567 -4.683 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.584 8.793 -5.572 1.00 0.00 C ATOM 0 H LEU A 76 -1.341 8.058 -8.203 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.323 10.320 -6.344 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.376 7.467 -5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.860 8.624 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.689 7.223 -6.714 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.702 6.177 -4.718 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.980 5.763 -4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.487 6.974 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.580 8.351 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.427 9.305 -4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -3.493 9.508 -6.390 1.00 0.00 H new ATOM 920 N SER A 77 1.116 10.931 -6.354 1.00 0.00 N ATOM 921 CA SER A 77 2.505 11.420 -6.479 1.00 0.00 C ATOM 922 C SER A 77 3.415 10.857 -5.365 1.00 0.00 C ATOM 923 O SER A 77 4.601 10.595 -5.591 1.00 0.00 O ATOM 924 CB SER A 77 2.498 12.961 -6.439 1.00 0.00 C ATOM 925 OG SER A 77 1.661 13.504 -7.452 1.00 0.00 O ATOM 0 H SER A 77 0.498 11.581 -5.869 1.00 0.00 H new ATOM 0 HA SER A 77 2.911 11.072 -7.429 1.00 0.00 H new ATOM 0 HB2 SER A 77 2.154 13.299 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 77 3.514 13.334 -6.566 1.00 0.00 H new ATOM 0 HG SER A 77 1.676 14.482 -7.399 1.00 0.00 H new ATOM 931 N GLY A 78 2.839 10.678 -4.172 1.00 0.00 N ATOM 932 CA GLY A 78 3.554 10.177 -3.005 1.00 0.00 C ATOM 933 C GLY A 78 3.154 10.894 -1.722 1.00 0.00 C ATOM 934 O GLY A 78 2.623 10.270 -0.792 1.00 0.00 O ATOM 0 H GLY A 78 1.855 10.880 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.361 9.110 -2.896 1.00 0.00 H new ATOM 0 HA3 GLY A 78 4.626 10.293 -3.163 1.00 0.00 H new ATOM 938 N ARG A 79 3.382 12.220 -1.684 1.00 0.00 N ATOM 939 CA ARG A 79 3.260 13.032 -0.447 1.00 0.00 C ATOM 940 C ARG A 79 1.826 13.488 -0.150 1.00 0.00 C ATOM 941 O ARG A 79 1.620 14.239 0.813 1.00 0.00 O ATOM 942 CB ARG A 79 4.224 14.254 -0.493 1.00 0.00 C ATOM 943 CG ARG A 79 5.724 13.879 -0.553 1.00 0.00 C ATOM 944 CD ARG A 79 6.652 15.091 -0.352 1.00 0.00 C ATOM 945 NE ARG A 79 6.407 15.768 0.940 1.00 0.00 N ATOM 946 CZ ARG A 79 7.165 15.660 2.043 1.00 0.00 C ATOM 947 NH1 ARG A 79 8.237 14.873 2.066 1.00 0.00 N ATOM 948 NH2 ARG A 79 6.831 16.338 3.130 1.00 0.00 N ATOM 0 H ARG A 79 3.655 12.762 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 79 3.547 12.375 0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.979 14.863 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.051 14.872 0.388 1.00 0.00 H new ATOM 0 HG2 ARG A 79 5.938 13.133 0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 79 5.940 13.418 -1.517 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.691 14.764 -0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.504 15.800 -1.167 1.00 0.00 H new ATOM 0 HE ARG A 79 5.587 16.372 0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 79 8.495 14.339 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 79 8.801 14.804 2.913 1.00 0.00 H new ATOM 0 HH21 ARG A 79 6.004 16.936 3.124 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.400 16.263 3.973 1.00 0.00 H new ATOM 962 N GLU A 80 0.831 13.027 -0.931 1.00 0.00 N ATOM 963 CA GLU A 80 -0.570 13.248 -0.575 1.00 0.00 C ATOM 964 C GLU A 80 -0.920 12.273 0.546 1.00 0.00 C ATOM 965 O GLU A 80 -0.380 11.171 0.620 1.00 0.00 O ATOM 966 CB GLU A 80 -1.542 13.083 -1.785 1.00 0.00 C ATOM 967 CG GLU A 80 -1.588 11.692 -2.453 1.00 0.00 C ATOM 968 CD GLU A 80 -0.322 11.325 -3.231 1.00 0.00 C ATOM 969 OE1 GLU A 80 0.270 12.218 -3.877 1.00 0.00 O ATOM 970 OE2 GLU A 80 0.084 10.152 -3.219 1.00 0.00 O ATOM 0 H GLU A 80 0.974 12.508 -1.797 1.00 0.00 H new ATOM 0 HA GLU A 80 -0.692 14.280 -0.247 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -2.549 13.333 -1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -1.268 13.816 -2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -1.759 10.938 -1.684 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -2.441 11.655 -3.131 1.00 0.00 H new ATOM 977 N LEU A 81 -1.807 12.704 1.408 1.00 0.00 N ATOM 978 CA LEU A 81 -2.276 11.941 2.561 1.00 0.00 C ATOM 979 C LEU A 81 -3.643 11.310 2.220 1.00 0.00 C ATOM 980 O LEU A 81 -4.286 11.738 1.248 1.00 0.00 O ATOM 981 CB LEU A 81 -2.372 12.920 3.769 1.00 0.00 C ATOM 982 CG LEU A 81 -1.096 13.791 4.055 1.00 0.00 C ATOM 983 CD1 LEU A 81 -1.270 14.699 5.283 1.00 0.00 C ATOM 984 CD2 LEU A 81 0.166 12.932 4.203 1.00 0.00 C ATOM 0 H LEU A 81 -2.242 13.623 1.333 1.00 0.00 H new ATOM 0 HA LEU A 81 -1.593 11.131 2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.215 13.591 3.601 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -2.599 12.340 4.664 1.00 0.00 H new ATOM 0 HG LEU A 81 -0.971 14.432 3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -0.361 15.280 5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -2.109 15.375 5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -1.464 14.087 6.164 1.00 0.00 H new ATOM 0 HD21 LEU A 81 1.023 13.576 4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 81 0.037 12.236 5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 81 0.336 12.373 3.283 1.00 0.00 H new ATOM 996 N PRO A 82 -4.123 10.275 2.980 1.00 0.00 N ATOM 997 CA PRO A 82 -5.485 9.725 2.773 1.00 0.00 C ATOM 998 C PRO A 82 -6.568 10.765 3.155 1.00 0.00 C ATOM 999 O PRO A 82 -7.690 10.722 2.656 1.00 0.00 O ATOM 1000 CB PRO A 82 -5.496 8.472 3.682 1.00 0.00 C ATOM 1001 CG PRO A 82 -4.517 8.794 4.769 1.00 0.00 C ATOM 1002 CD PRO A 82 -3.405 9.552 4.073 1.00 0.00 C ATOM 0 HA PRO A 82 -5.711 9.477 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.491 8.282 4.086 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.200 7.579 3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.978 9.397 5.551 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.141 7.888 5.245 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -2.902 10.242 4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -2.643 8.879 3.679 1.00 0.00 H new ATOM 1010 N ALA A 83 -6.176 11.714 4.024 1.00 0.00 N ATOM 1011 CA ALA A 83 -6.987 12.891 4.376 1.00 0.00 C ATOM 1012 C ALA A 83 -7.126 13.857 3.173 1.00 0.00 C ATOM 1013 O ALA A 83 -8.160 14.514 3.009 1.00 0.00 O ATOM 1014 CB ALA A 83 -6.361 13.604 5.586 1.00 0.00 C ATOM 0 H ALA A 83 -5.278 11.684 4.506 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.991 12.558 4.640 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.962 14.475 5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.328 12.920 6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.349 13.923 5.337 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.069 13.920 2.335 1.00 0.00 N ATOM 1021 CA ASP A 84 -6.001 14.825 1.162 1.00 0.00 C ATOM 1022 C ASP A 84 -6.854 14.284 0.000 1.00 0.00 C ATOM 1023 O ASP A 84 -7.639 15.024 -0.606 1.00 0.00 O ATOM 1024 CB ASP A 84 -4.527 14.999 0.712 1.00 0.00 C ATOM 1025 CG ASP A 84 -4.351 16.022 -0.426 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -4.399 17.240 -0.147 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -4.167 15.620 -1.595 1.00 0.00 O ATOM 0 H ASP A 84 -5.235 13.344 2.451 1.00 0.00 H new ATOM 0 HA ASP A 84 -6.402 15.796 1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -3.928 15.312 1.567 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.138 14.034 0.387 1.00 0.00 H new ATOM 1032 N LEU A 85 -6.686 12.983 -0.297 1.00 0.00 N ATOM 1033 CA LEU A 85 -7.445 12.286 -1.365 1.00 0.00 C ATOM 1034 C LEU A 85 -8.916 12.064 -0.957 1.00 0.00 C ATOM 1035 O LEU A 85 -9.756 11.736 -1.804 1.00 0.00 O ATOM 1036 CB LEU A 85 -6.776 10.926 -1.683 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.296 10.994 -2.180 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -4.679 9.588 -2.265 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.178 11.728 -3.544 1.00 0.00 C ATOM 0 H LEU A 85 -6.023 12.381 0.192 1.00 0.00 H new ATOM 0 HA LEU A 85 -7.433 12.917 -2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -6.810 10.308 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.371 10.419 -2.442 1.00 0.00 H new ATOM 0 HG LEU A 85 -4.735 11.573 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -3.649 9.663 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -4.696 9.123 -1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.254 8.980 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.133 11.754 -3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -5.766 11.199 -4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -5.551 12.747 -3.442 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.200 12.220 0.353 1.00 0.00 N ATOM 1052 CA GLY A 86 -10.549 12.052 0.894 1.00 0.00 C ATOM 1053 C GLY A 86 -10.932 10.586 1.064 1.00 0.00 C ATOM 1054 O GLY A 86 -12.112 10.236 0.985 1.00 0.00 O ATOM 0 H GLY A 86 -8.501 12.464 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -10.615 12.556 1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.266 12.537 0.231 1.00 0.00 H new ATOM 1058 N MET A 87 -9.920 9.732 1.286 1.00 0.00 N ATOM 1059 CA MET A 87 -10.104 8.287 1.519 1.00 0.00 C ATOM 1060 C MET A 87 -10.419 7.987 2.995 1.00 0.00 C ATOM 1061 O MET A 87 -10.250 8.847 3.874 1.00 0.00 O ATOM 1062 CB MET A 87 -8.845 7.498 1.080 1.00 0.00 C ATOM 1063 CG MET A 87 -8.500 7.649 -0.404 1.00 0.00 C ATOM 1064 SD MET A 87 -7.213 6.509 -0.954 1.00 0.00 S ATOM 1065 CE MET A 87 -5.852 6.965 0.108 1.00 0.00 C ATOM 0 H MET A 87 -8.943 10.025 1.309 1.00 0.00 H new ATOM 0 HA MET A 87 -10.955 7.967 0.917 1.00 0.00 H new ATOM 0 HB2 MET A 87 -7.995 7.830 1.676 1.00 0.00 H new ATOM 0 HB3 MET A 87 -8.996 6.441 1.302 1.00 0.00 H new ATOM 0 HG2 MET A 87 -9.399 7.486 -0.998 1.00 0.00 H new ATOM 0 HG3 MET A 87 -8.175 8.672 -0.593 1.00 0.00 H new ATOM 0 HE1 MET A 87 -4.946 6.458 -0.224 1.00 0.00 H new ATOM 0 HE2 MET A 87 -5.702 8.044 0.064 1.00 0.00 H new ATOM 0 HE3 MET A 87 -6.077 6.672 1.134 1.00 0.00 H new ATOM 1075 N GLU A 88 -10.840 6.741 3.241 1.00 0.00 N ATOM 1076 CA GLU A 88 -11.248 6.240 4.563 1.00 0.00 C ATOM 1077 C GLU A 88 -11.073 4.700 4.577 1.00 0.00 C ATOM 1078 O GLU A 88 -10.833 4.102 3.522 1.00 0.00 O ATOM 1079 CB GLU A 88 -12.720 6.675 4.855 1.00 0.00 C ATOM 1080 CG GLU A 88 -13.212 6.413 6.292 1.00 0.00 C ATOM 1081 CD GLU A 88 -14.644 6.914 6.542 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -15.591 6.326 5.982 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -14.832 7.908 7.275 1.00 0.00 O ATOM 0 H GLU A 88 -10.909 6.034 2.509 1.00 0.00 H new ATOM 0 HA GLU A 88 -10.627 6.662 5.353 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -12.815 7.740 4.645 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -13.380 6.153 4.162 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -13.168 5.343 6.495 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -12.536 6.899 6.995 1.00 0.00 H new ATOM 1090 N SER A 89 -11.181 4.068 5.762 1.00 0.00 N ATOM 1091 CA SER A 89 -11.054 2.604 5.914 1.00 0.00 C ATOM 1092 C SER A 89 -12.090 1.863 5.027 1.00 0.00 C ATOM 1093 O SER A 89 -13.300 1.986 5.246 1.00 0.00 O ATOM 1094 CB SER A 89 -11.236 2.207 7.396 1.00 0.00 C ATOM 1095 OG SER A 89 -10.304 2.873 8.229 1.00 0.00 O ATOM 0 H SER A 89 -11.358 4.556 6.640 1.00 0.00 H new ATOM 0 HA SER A 89 -10.056 2.310 5.588 1.00 0.00 H new ATOM 0 HB2 SER A 89 -12.250 2.448 7.717 1.00 0.00 H new ATOM 0 HB3 SER A 89 -11.116 1.129 7.503 1.00 0.00 H new ATOM 0 HG SER A 89 -10.446 2.602 9.160 1.00 0.00 H new ATOM 1101 N GLY A 90 -11.594 1.151 3.993 1.00 0.00 N ATOM 1102 CA GLY A 90 -12.446 0.394 3.059 1.00 0.00 C ATOM 1103 C GLY A 90 -12.268 0.805 1.596 1.00 0.00 C ATOM 1104 O GLY A 90 -12.762 0.110 0.702 1.00 0.00 O ATOM 0 H GLY A 90 -10.597 1.086 3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -12.225 -0.669 3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -13.490 0.530 3.341 1.00 0.00 H new ATOM 1108 N ASP A 91 -11.614 1.964 1.351 1.00 0.00 N ATOM 1109 CA ASP A 91 -11.278 2.433 -0.019 1.00 0.00 C ATOM 1110 C ASP A 91 -10.382 1.449 -0.799 1.00 0.00 C ATOM 1111 O ASP A 91 -9.817 0.500 -0.232 1.00 0.00 O ATOM 1112 CB ASP A 91 -10.628 3.850 0.025 1.00 0.00 C ATOM 1113 CG ASP A 91 -11.662 4.978 0.204 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -12.289 5.058 1.276 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -11.877 5.768 -0.737 1.00 0.00 O ATOM 0 H ASP A 91 -11.305 2.598 2.088 1.00 0.00 H new ATOM 0 HA ASP A 91 -12.221 2.488 -0.562 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -9.909 3.889 0.844 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -10.071 4.018 -0.897 1.00 0.00 H new ATOM 1120 N LEU A 92 -10.217 1.733 -2.108 1.00 0.00 N ATOM 1121 CA LEU A 92 -9.589 0.818 -3.067 1.00 0.00 C ATOM 1122 C LEU A 92 -8.555 1.600 -3.898 1.00 0.00 C ATOM 1123 O LEU A 92 -8.909 2.497 -4.674 1.00 0.00 O ATOM 1124 CB LEU A 92 -10.652 0.167 -4.004 1.00 0.00 C ATOM 1125 CG LEU A 92 -10.103 -0.912 -5.001 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -9.590 -2.164 -4.253 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -11.155 -1.288 -6.073 1.00 0.00 C ATOM 0 H LEU A 92 -10.520 2.612 -2.526 1.00 0.00 H new ATOM 0 HA LEU A 92 -9.096 0.015 -2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -11.422 -0.294 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -11.135 0.956 -4.580 1.00 0.00 H new ATOM 0 HG LEU A 92 -9.254 -0.468 -5.521 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -9.217 -2.891 -4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -8.785 -1.879 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -10.406 -2.606 -3.681 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -10.738 -2.038 -6.745 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -12.043 -1.691 -5.586 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -11.426 -0.400 -6.644 1.00 0.00 H new ATOM 1139 N ILE A 93 -7.285 1.271 -3.677 1.00 0.00 N ATOM 1140 CA ILE A 93 -6.140 1.805 -4.435 1.00 0.00 C ATOM 1141 C ILE A 93 -5.715 0.748 -5.472 1.00 0.00 C ATOM 1142 O ILE A 93 -5.922 -0.452 -5.265 1.00 0.00 O ATOM 1143 CB ILE A 93 -4.958 2.182 -3.461 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -5.483 3.139 -2.339 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -3.756 2.820 -4.221 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -4.477 3.459 -1.253 1.00 0.00 C ATOM 0 H ILE A 93 -7.009 0.611 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 93 -6.421 2.721 -4.954 1.00 0.00 H new ATOM 0 HB ILE A 93 -4.589 1.263 -3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -5.808 4.072 -2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -6.362 2.688 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -2.965 3.064 -3.512 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -3.376 2.114 -4.959 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -4.085 3.729 -4.724 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -4.931 4.128 -0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -4.169 2.537 -0.760 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -3.606 3.943 -1.695 1.00 0.00 H new ATOM 1158 N GLU A 94 -5.131 1.197 -6.581 1.00 0.00 N ATOM 1159 CA GLU A 94 -4.817 0.372 -7.751 1.00 0.00 C ATOM 1160 C GLU A 94 -3.300 0.320 -7.922 1.00 0.00 C ATOM 1161 O GLU A 94 -2.572 1.152 -7.367 1.00 0.00 O ATOM 1162 CB GLU A 94 -5.444 0.983 -9.027 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.970 1.152 -8.981 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.490 2.004 -10.145 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.642 1.469 -11.267 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -7.708 3.220 -9.956 1.00 0.00 O ATOM 0 H GLU A 94 -4.854 2.172 -6.696 1.00 0.00 H new ATOM 0 HA GLU A 94 -5.222 -0.629 -7.601 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.990 1.958 -9.206 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -5.189 0.351 -9.878 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -7.444 0.171 -9.010 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -7.255 1.616 -8.037 1.00 0.00 H new ATOM 1173 N VAL A 95 -2.841 -0.651 -8.713 1.00 0.00 N ATOM 1174 CA VAL A 95 -1.427 -0.852 -9.045 1.00 0.00 C ATOM 1175 C VAL A 95 -1.305 -1.164 -10.543 1.00 0.00 C ATOM 1176 O VAL A 95 -1.738 -2.220 -11.021 1.00 0.00 O ATOM 1177 CB VAL A 95 -0.777 -1.979 -8.155 1.00 0.00 C ATOM 1178 CG1 VAL A 95 0.555 -2.505 -8.735 1.00 0.00 C ATOM 1179 CG2 VAL A 95 -0.589 -1.468 -6.708 1.00 0.00 C ATOM 0 H VAL A 95 -3.456 -1.337 -9.152 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.874 0.062 -8.829 1.00 0.00 H new ATOM 0 HB VAL A 95 -1.463 -2.826 -8.150 1.00 0.00 H new ATOM 0 HG11 VAL A 95 0.956 -3.279 -8.081 1.00 0.00 H new ATOM 0 HG12 VAL A 95 0.380 -2.923 -9.726 1.00 0.00 H new ATOM 0 HG13 VAL A 95 1.269 -1.685 -8.808 1.00 0.00 H new ATOM 0 HG21 VAL A 95 -0.139 -2.253 -6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.063 -0.594 -6.712 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.558 -1.195 -6.290 1.00 0.00 H new ATOM 1189 N TRP A 96 -0.742 -0.200 -11.275 1.00 0.00 N ATOM 1190 CA TRP A 96 -0.532 -0.285 -12.719 1.00 0.00 C ATOM 1191 C TRP A 96 0.976 -0.449 -12.977 1.00 0.00 C ATOM 1192 O TRP A 96 1.726 0.527 -13.010 1.00 0.00 O ATOM 1193 CB TRP A 96 -1.119 0.986 -13.397 1.00 0.00 C ATOM 1194 CG TRP A 96 -2.640 1.088 -13.302 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -3.396 1.245 -12.165 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -3.581 1.041 -14.389 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -4.728 1.303 -12.482 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -4.870 1.181 -13.836 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -3.456 0.909 -15.774 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -6.026 1.174 -14.617 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -4.600 0.899 -16.551 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -5.872 1.038 -15.972 1.00 0.00 C ATOM 0 H TRP A 96 -0.414 0.677 -10.871 1.00 0.00 H new ATOM 0 HA TRP A 96 -1.046 -1.145 -13.149 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -0.675 1.869 -12.938 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.828 0.993 -14.448 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.997 1.313 -11.164 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -5.491 1.419 -11.815 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -2.482 0.816 -16.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -7.005 1.272 -14.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -4.514 0.782 -17.621 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -6.746 1.038 -16.607 1.00 0.00 H new