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 31 GLN : amide:sc= 0.15 X(o=0.55,f=0.28) USER MOD Set 1.2: A 38 THR OG1 : rot -120:sc= 0.398 USER MOD Set 2.1: A 25 GLN : amide:sc= -0.272 K(o=-0.92,f=-0.088) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.648 K(o=-0.92,f=-0.088) USER MOD Single : A 42 SER OG : rot 46:sc= 0.153 USER MOD Single : A 44 SER OG : rot 180:sc= 0.00789 USER MOD Single : A 47 SER OG : rot 180:sc= -0.661 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 161:sc= -0.201 (180deg=-0.288) USER MOD Single : A 54 SER OG : rot 0:sc= 0.18 USER MOD Single : A 55 HIS : no HD1:sc= -0.0377 X(o=-0.038,f=-0.0079) 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 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 156:sc= 0.97 (180deg=0.513) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -125:sc= -1.43 (180deg=-2.41) USER MOD Single : A 89 SER OG : rot 39:sc= 0.239 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -4.202 1.618 10.799 1.00 0.00 N ATOM 73 CA GLN A 25 -3.534 0.944 9.679 1.00 0.00 C ATOM 74 C GLN A 25 -4.577 0.110 8.912 1.00 0.00 C ATOM 75 O GLN A 25 -5.477 -0.493 9.503 1.00 0.00 O ATOM 76 CB GLN A 25 -2.296 0.105 10.154 1.00 0.00 C ATOM 77 CG GLN A 25 -2.485 -0.718 11.461 1.00 0.00 C ATOM 78 CD GLN A 25 -3.331 -1.987 11.320 1.00 0.00 C ATOM 79 OE1 GLN A 25 -3.331 -2.638 10.275 1.00 0.00 O ATOM 80 NE2 GLN A 25 -4.052 -2.351 12.375 1.00 0.00 N ATOM 0 HA GLN A 25 -3.121 1.686 8.996 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.020 -0.582 9.354 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.455 0.784 10.295 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.502 -0.997 11.840 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.946 -0.076 12.212 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.030 -1.789 13.226 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.628 -3.192 12.334 1.00 0.00 H new ATOM 89 N LEU A 26 -4.454 0.138 7.588 1.00 0.00 N ATOM 90 CA LEU A 26 -5.404 -0.443 6.640 1.00 0.00 C ATOM 91 C LEU A 26 -4.745 -1.667 5.979 1.00 0.00 C ATOM 92 O LEU A 26 -3.527 -1.686 5.786 1.00 0.00 O ATOM 93 CB LEU A 26 -5.783 0.603 5.535 1.00 0.00 C ATOM 94 CG LEU A 26 -6.362 1.995 5.990 1.00 0.00 C ATOM 95 CD1 LEU A 26 -5.305 2.897 6.670 1.00 0.00 C ATOM 96 CD2 LEU A 26 -7.003 2.734 4.801 1.00 0.00 C ATOM 0 H LEU A 26 -3.660 0.583 7.127 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.312 -0.735 7.168 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.891 0.793 4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.515 0.138 4.875 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.125 1.780 6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.765 3.841 6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.915 2.396 7.556 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.489 3.090 5.973 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.396 3.693 5.138 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.252 2.901 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.815 2.132 4.393 1.00 0.00 H new ATOM 108 N GLN A 27 -5.551 -2.677 5.630 1.00 0.00 N ATOM 109 CA GLN A 27 -5.085 -3.854 4.866 1.00 0.00 C ATOM 110 C GLN A 27 -5.528 -3.684 3.403 1.00 0.00 C ATOM 111 O GLN A 27 -6.710 -3.832 3.092 1.00 0.00 O ATOM 112 CB GLN A 27 -5.659 -5.172 5.463 1.00 0.00 C ATOM 113 CG GLN A 27 -5.223 -5.508 6.912 1.00 0.00 C ATOM 114 CD GLN A 27 -5.845 -4.610 7.993 1.00 0.00 C ATOM 115 OE1 GLN A 27 -6.964 -4.104 7.842 1.00 0.00 O ATOM 116 NE2 GLN A 27 -5.132 -4.413 9.091 1.00 0.00 N ATOM 0 H GLN A 27 -6.543 -2.707 5.866 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.999 -3.921 4.923 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.747 -5.116 5.436 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.366 -5.999 4.816 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.485 -6.544 7.125 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.137 -5.434 6.977 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.212 -4.844 9.186 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.502 -3.830 9.842 1.00 0.00 H new ATOM 125 N LEU A 28 -4.585 -3.337 2.517 1.00 0.00 N ATOM 126 CA LEU A 28 -4.887 -3.042 1.106 1.00 0.00 C ATOM 127 C LEU A 28 -4.446 -4.219 0.234 1.00 0.00 C ATOM 128 O LEU A 28 -3.350 -4.763 0.421 1.00 0.00 O ATOM 129 CB LEU A 28 -4.187 -1.739 0.615 1.00 0.00 C ATOM 130 CG LEU A 28 -4.494 -0.414 1.392 1.00 0.00 C ATOM 131 CD1 LEU A 28 -5.996 -0.244 1.684 1.00 0.00 C ATOM 132 CD2 LEU A 28 -3.652 -0.292 2.669 1.00 0.00 C ATOM 0 H LEU A 28 -3.596 -3.253 2.754 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.963 -2.889 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.110 -1.904 0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.457 -1.586 -0.430 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.205 0.406 0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.158 0.689 2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.549 -0.221 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.346 -1.080 2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.896 0.641 3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.868 -1.132 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.594 -0.298 2.409 1.00 0.00 H new ATOM 144 N ARG A 29 -5.312 -4.598 -0.713 1.00 0.00 N ATOM 145 CA ARG A 29 -5.026 -5.640 -1.700 1.00 0.00 C ATOM 146 C ARG A 29 -4.401 -4.972 -2.926 1.00 0.00 C ATOM 147 O ARG A 29 -4.939 -4.001 -3.445 1.00 0.00 O ATOM 148 CB ARG A 29 -6.328 -6.394 -2.072 1.00 0.00 C ATOM 149 CG ARG A 29 -6.968 -7.149 -0.884 1.00 0.00 C ATOM 150 CD ARG A 29 -8.300 -7.815 -1.262 1.00 0.00 C ATOM 151 NE ARG A 29 -8.853 -8.639 -0.167 1.00 0.00 N ATOM 152 CZ ARG A 29 -10.102 -9.138 -0.134 1.00 0.00 C ATOM 153 NH1 ARG A 29 -10.984 -8.833 -1.088 1.00 0.00 N ATOM 154 NH2 ARG A 29 -10.458 -9.951 0.849 1.00 0.00 N ATOM 0 H ARG A 29 -6.239 -4.185 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.331 -6.374 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.050 -5.681 -2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.111 -7.105 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.274 -7.909 -0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.133 -6.453 -0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.023 -7.046 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.153 -8.439 -2.143 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.242 -8.845 0.623 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.714 -8.215 -1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.928 -9.218 -1.052 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.786 -10.196 1.577 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.404 -10.332 0.879 1.00 0.00 H new ATOM 168 N VAL A 30 -3.264 -5.499 -3.365 1.00 0.00 N ATOM 169 CA VAL A 30 -2.439 -4.903 -4.429 1.00 0.00 C ATOM 170 C VAL A 30 -2.301 -5.943 -5.547 1.00 0.00 C ATOM 171 O VAL A 30 -1.837 -7.055 -5.290 1.00 0.00 O ATOM 172 CB VAL A 30 -1.005 -4.483 -3.909 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.360 -3.454 -4.855 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.035 -3.965 -2.447 1.00 0.00 C ATOM 0 H VAL A 30 -2.877 -6.365 -2.991 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.923 -3.995 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.387 -5.381 -3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.625 -3.180 -4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.260 -3.887 -5.850 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.988 -2.565 -4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.027 -3.690 -2.138 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.685 -3.092 -2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.415 -4.748 -1.791 1.00 0.00 H new ATOM 184 N GLN A 31 -2.698 -5.598 -6.781 1.00 0.00 N ATOM 185 CA GLN A 31 -2.751 -6.566 -7.896 1.00 0.00 C ATOM 186 C GLN A 31 -2.126 -5.970 -9.153 1.00 0.00 C ATOM 187 O GLN A 31 -2.351 -4.799 -9.463 1.00 0.00 O ATOM 188 CB GLN A 31 -4.211 -7.013 -8.191 1.00 0.00 C ATOM 189 CG GLN A 31 -4.890 -7.778 -7.035 1.00 0.00 C ATOM 190 CD GLN A 31 -6.277 -8.350 -7.370 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.657 -9.408 -6.869 1.00 0.00 O ATOM 192 NE2 GLN A 31 -7.059 -7.650 -8.183 1.00 0.00 N ATOM 0 H GLN A 31 -2.989 -4.654 -7.036 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.180 -7.444 -7.596 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.807 -6.132 -8.427 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.212 -7.645 -9.079 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -4.239 -8.596 -6.727 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.985 -7.108 -6.181 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.723 -6.776 -8.587 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.996 -7.986 -8.404 1.00 0.00 H new ATOM 201 N GLY A 32 -1.390 -6.812 -9.895 1.00 0.00 N ATOM 202 CA GLY A 32 -0.763 -6.411 -11.151 1.00 0.00 C ATOM 203 C GLY A 32 -1.759 -6.330 -12.292 1.00 0.00 C ATOM 204 O GLY A 32 -2.954 -6.611 -12.105 1.00 0.00 O ATOM 0 H GLY A 32 -1.217 -7.784 -9.638 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.283 -5.441 -11.021 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.022 -7.123 -11.406 1.00 0.00 H new ATOM 302 N THR A 38 -1.388 -11.263 -7.005 1.00 0.00 N ATOM 303 CA THR A 38 -1.976 -10.547 -5.860 1.00 0.00 C ATOM 304 C THR A 38 -1.070 -10.639 -4.619 1.00 0.00 C ATOM 305 O THR A 38 -0.514 -11.700 -4.310 1.00 0.00 O ATOM 306 CB THR A 38 -3.389 -11.137 -5.515 1.00 0.00 C ATOM 307 OG1 THR A 38 -4.215 -11.129 -6.690 1.00 0.00 O ATOM 308 CG2 THR A 38 -4.106 -10.355 -4.390 1.00 0.00 C ATOM 0 HA THR A 38 -2.076 -9.499 -6.143 1.00 0.00 H new ATOM 0 HB THR A 38 -3.230 -12.155 -5.159 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.013 -10.584 -6.525 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.078 -10.808 -4.194 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.502 -10.386 -3.483 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.244 -9.319 -4.698 1.00 0.00 H new ATOM 316 N LEU A 39 -0.930 -9.501 -3.934 1.00 0.00 N ATOM 317 CA LEU A 39 -0.286 -9.381 -2.620 1.00 0.00 C ATOM 318 C LEU A 39 -1.166 -8.467 -1.767 1.00 0.00 C ATOM 319 O LEU A 39 -1.599 -7.436 -2.255 1.00 0.00 O ATOM 320 CB LEU A 39 1.116 -8.740 -2.762 1.00 0.00 C ATOM 321 CG LEU A 39 2.031 -8.786 -1.488 1.00 0.00 C ATOM 322 CD1 LEU A 39 2.605 -10.202 -1.245 1.00 0.00 C ATOM 323 CD2 LEU A 39 3.150 -7.727 -1.556 1.00 0.00 C ATOM 0 H LEU A 39 -1.272 -8.608 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.171 -10.365 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.639 -9.238 -3.578 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.988 -7.698 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 39 1.402 -8.542 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.233 -10.192 -0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.786 -10.907 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.201 -10.506 -2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.764 -7.788 -0.657 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.771 -7.910 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.707 -6.734 -1.626 1.00 0.00 H new ATOM 335 N GLU A 40 -1.408 -8.813 -0.504 1.00 0.00 N ATOM 336 CA GLU A 40 -2.177 -7.953 0.410 1.00 0.00 C ATOM 337 C GLU A 40 -1.267 -7.586 1.596 1.00 0.00 C ATOM 338 O GLU A 40 -0.698 -8.460 2.264 1.00 0.00 O ATOM 339 CB GLU A 40 -3.513 -8.617 0.853 1.00 0.00 C ATOM 340 CG GLU A 40 -3.374 -9.836 1.775 1.00 0.00 C ATOM 341 CD GLU A 40 -4.730 -10.383 2.252 1.00 0.00 C ATOM 342 OE1 GLU A 40 -5.378 -9.718 3.091 1.00 0.00 O ATOM 343 OE2 GLU A 40 -5.160 -11.462 1.782 1.00 0.00 O ATOM 0 H GLU A 40 -1.084 -9.684 -0.084 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.479 -7.040 -0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.120 -7.867 1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.061 -8.919 -0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.835 -10.624 1.249 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.773 -9.563 2.642 1.00 0.00 H new ATOM 350 N VAL A 41 -1.090 -6.283 1.802 1.00 0.00 N ATOM 351 CA VAL A 41 -0.141 -5.727 2.781 1.00 0.00 C ATOM 352 C VAL A 41 -0.845 -4.698 3.696 1.00 0.00 C ATOM 353 O VAL A 41 -1.790 -4.020 3.275 1.00 0.00 O ATOM 354 CB VAL A 41 1.087 -5.083 2.016 1.00 0.00 C ATOM 355 CG1 VAL A 41 0.605 -4.107 0.921 1.00 0.00 C ATOM 356 CG2 VAL A 41 2.091 -4.409 2.988 1.00 0.00 C ATOM 0 H VAL A 41 -1.606 -5.568 1.289 1.00 0.00 H new ATOM 0 HA VAL A 41 0.232 -6.526 3.421 1.00 0.00 H new ATOM 0 HB VAL A 41 1.627 -5.892 1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.467 -3.678 0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.013 -4.644 0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.020 -3.309 1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.917 -3.981 2.419 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.585 -3.619 3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.478 -5.153 3.685 1.00 0.00 H new ATOM 366 N SER A 42 -0.362 -4.594 4.950 1.00 0.00 N ATOM 367 CA SER A 42 -0.889 -3.642 5.933 1.00 0.00 C ATOM 368 C SER A 42 -0.057 -2.343 5.864 1.00 0.00 C ATOM 369 O SER A 42 1.125 -2.316 6.232 1.00 0.00 O ATOM 370 CB SER A 42 -0.875 -4.261 7.355 1.00 0.00 C ATOM 371 OG SER A 42 0.405 -4.774 7.690 1.00 0.00 O ATOM 0 H SER A 42 0.403 -5.169 5.304 1.00 0.00 H new ATOM 0 HA SER A 42 -1.928 -3.405 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.167 -3.505 8.084 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.614 -5.060 7.412 1.00 0.00 H new ATOM 0 HG SER A 42 1.094 -4.122 7.443 1.00 0.00 H new ATOM 377 N LEU A 43 -0.693 -1.299 5.335 1.00 0.00 N ATOM 378 CA LEU A 43 -0.127 0.054 5.230 1.00 0.00 C ATOM 379 C LEU A 43 -0.749 0.953 6.303 1.00 0.00 C ATOM 380 O LEU A 43 -1.964 0.962 6.468 1.00 0.00 O ATOM 381 CB LEU A 43 -0.390 0.616 3.805 1.00 0.00 C ATOM 382 CG LEU A 43 -0.081 2.125 3.561 1.00 0.00 C ATOM 383 CD1 LEU A 43 1.367 2.468 3.921 1.00 0.00 C ATOM 384 CD2 LEU A 43 -0.406 2.535 2.109 1.00 0.00 C ATOM 0 H LEU A 43 -1.638 -1.367 4.957 1.00 0.00 H new ATOM 0 HA LEU A 43 0.950 0.022 5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.200 0.033 3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.439 0.443 3.563 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.728 2.701 4.223 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.546 3.528 3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.542 2.247 4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.045 1.874 3.308 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.180 3.592 1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.196 1.942 1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.463 2.361 1.910 1.00 0.00 H new ATOM 396 N SER A 44 0.093 1.732 7.000 1.00 0.00 N ATOM 397 CA SER A 44 -0.356 2.666 8.039 1.00 0.00 C ATOM 398 C SER A 44 -0.910 3.936 7.374 1.00 0.00 C ATOM 399 O SER A 44 -0.406 4.353 6.330 1.00 0.00 O ATOM 400 CB SER A 44 0.819 3.016 8.980 1.00 0.00 C ATOM 401 OG SER A 44 0.459 3.998 9.940 1.00 0.00 O ATOM 0 H SER A 44 1.103 1.731 6.858 1.00 0.00 H new ATOM 0 HA SER A 44 -1.143 2.201 8.632 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.154 2.114 9.492 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.661 3.378 8.389 1.00 0.00 H new ATOM 0 HG SER A 44 1.228 4.190 10.516 1.00 0.00 H new ATOM 407 N ARG A 45 -1.942 4.546 7.985 1.00 0.00 N ATOM 408 CA ARG A 45 -2.547 5.800 7.477 1.00 0.00 C ATOM 409 C ARG A 45 -1.588 7.002 7.612 1.00 0.00 C ATOM 410 O ARG A 45 -1.820 8.062 7.019 1.00 0.00 O ATOM 411 CB ARG A 45 -3.885 6.089 8.186 1.00 0.00 C ATOM 412 CG ARG A 45 -3.755 6.516 9.659 1.00 0.00 C ATOM 413 CD ARG A 45 -5.106 6.815 10.311 1.00 0.00 C ATOM 414 NE ARG A 45 -4.954 7.134 11.738 1.00 0.00 N ATOM 415 CZ ARG A 45 -5.942 7.119 12.640 1.00 0.00 C ATOM 416 NH1 ARG A 45 -7.178 6.772 12.291 1.00 0.00 N ATOM 417 NH2 ARG A 45 -5.679 7.432 13.897 1.00 0.00 N ATOM 0 H ARG A 45 -2.379 4.192 8.836 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.740 5.657 6.414 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.408 6.874 7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.508 5.196 8.135 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.254 5.726 10.219 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.123 7.402 9.721 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.582 7.651 9.798 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.765 5.954 10.197 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.022 7.387 12.066 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.382 6.513 11.326 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.922 6.765 12.989 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.729 7.682 14.172 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.426 7.423 14.592 1.00 0.00 H new ATOM 431 N ASP A 46 -0.511 6.817 8.396 1.00 0.00 N ATOM 432 CA ASP A 46 0.537 7.825 8.608 1.00 0.00 C ATOM 433 C ASP A 46 1.735 7.542 7.676 1.00 0.00 C ATOM 434 O ASP A 46 2.528 8.442 7.381 1.00 0.00 O ATOM 435 CB ASP A 46 0.968 7.801 10.096 1.00 0.00 C ATOM 436 CG ASP A 46 2.061 8.829 10.453 1.00 0.00 C ATOM 437 OD1 ASP A 46 1.738 10.030 10.580 1.00 0.00 O ATOM 438 OD2 ASP A 46 3.247 8.442 10.603 1.00 0.00 O ATOM 0 H ASP A 46 -0.344 5.950 8.906 1.00 0.00 H new ATOM 0 HA ASP A 46 0.155 8.817 8.370 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.093 7.986 10.719 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.329 6.803 10.342 1.00 0.00 H new ATOM 443 N SER A 47 1.852 6.284 7.210 1.00 0.00 N ATOM 444 CA SER A 47 2.889 5.871 6.263 1.00 0.00 C ATOM 445 C SER A 47 2.372 6.099 4.826 1.00 0.00 C ATOM 446 O SER A 47 1.212 5.794 4.535 1.00 0.00 O ATOM 447 CB SER A 47 3.270 4.391 6.482 1.00 0.00 C ATOM 448 OG SER A 47 3.723 4.180 7.807 1.00 0.00 O ATOM 0 H SER A 47 1.225 5.528 7.485 1.00 0.00 H new ATOM 0 HA SER A 47 3.787 6.467 6.423 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.408 3.755 6.282 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.049 4.103 5.776 1.00 0.00 H new ATOM 0 HG SER A 47 3.958 3.236 7.926 1.00 0.00 H new ATOM 454 N PRO A 48 3.204 6.688 3.923 1.00 0.00 N ATOM 455 CA PRO A 48 2.819 6.922 2.520 1.00 0.00 C ATOM 456 C PRO A 48 2.741 5.634 1.700 1.00 0.00 C ATOM 457 O PRO A 48 3.310 4.609 2.072 1.00 0.00 O ATOM 458 CB PRO A 48 3.913 7.872 1.960 1.00 0.00 C ATOM 459 CG PRO A 48 4.848 8.167 3.095 1.00 0.00 C ATOM 460 CD PRO A 48 4.561 7.180 4.207 1.00 0.00 C ATOM 0 HA PRO A 48 1.818 7.349 2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.445 7.404 1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.469 8.790 1.576 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.884 8.081 2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.709 9.189 3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.285 6.366 4.211 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.613 7.658 5.185 1.00 0.00 H new ATOM 468 N LEU A 49 2.075 5.739 0.548 1.00 0.00 N ATOM 469 CA LEU A 49 1.919 4.649 -0.425 1.00 0.00 C ATOM 470 C LEU A 49 3.273 4.167 -0.956 1.00 0.00 C ATOM 471 O LEU A 49 3.368 3.030 -1.397 1.00 0.00 O ATOM 472 CB LEU A 49 0.982 5.102 -1.594 1.00 0.00 C ATOM 473 CG LEU A 49 -0.562 5.005 -1.349 1.00 0.00 C ATOM 474 CD1 LEU A 49 -1.057 3.556 -1.498 1.00 0.00 C ATOM 475 CD2 LEU A 49 -0.964 5.580 0.018 1.00 0.00 C ATOM 0 H LEU A 49 1.618 6.603 0.257 1.00 0.00 H new ATOM 0 HA LEU A 49 1.457 3.803 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.221 6.137 -1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.223 4.504 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.046 5.613 -2.114 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.132 3.519 -1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.841 3.200 -2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.549 2.921 -0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.043 5.493 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.458 5.026 0.809 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.676 6.630 0.070 1.00 0.00 H new ATOM 487 N LYS A 50 4.316 5.028 -0.884 1.00 0.00 N ATOM 488 CA LYS A 50 5.681 4.686 -1.328 1.00 0.00 C ATOM 489 C LYS A 50 6.231 3.438 -0.609 1.00 0.00 C ATOM 490 O LYS A 50 6.932 2.626 -1.224 1.00 0.00 O ATOM 491 CB LYS A 50 6.644 5.915 -1.156 1.00 0.00 C ATOM 492 CG LYS A 50 6.903 6.434 0.298 1.00 0.00 C ATOM 493 CD LYS A 50 8.043 5.689 1.041 1.00 0.00 C ATOM 494 CE LYS A 50 8.253 6.159 2.490 1.00 0.00 C ATOM 495 NZ LYS A 50 8.797 7.538 2.560 1.00 0.00 N ATOM 0 H LYS A 50 4.231 5.976 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 50 5.627 4.438 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.606 5.652 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.242 6.742 -1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.144 7.496 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.984 6.339 0.876 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.825 4.621 1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.972 5.823 0.488 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.304 6.117 3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.934 5.476 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.922 7.812 3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.715 7.574 2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.135 8.196 2.100 1.00 0.00 H new ATOM 509 N THR A 51 5.922 3.306 0.704 1.00 0.00 N ATOM 510 CA THR A 51 6.423 2.189 1.524 1.00 0.00 C ATOM 511 C THR A 51 5.736 0.863 1.121 1.00 0.00 C ATOM 512 O THR A 51 6.313 -0.218 1.265 1.00 0.00 O ATOM 513 CB THR A 51 6.273 2.462 3.063 1.00 0.00 C ATOM 514 OG1 THR A 51 7.101 1.561 3.814 1.00 0.00 O ATOM 515 CG2 THR A 51 4.829 2.328 3.571 1.00 0.00 C ATOM 0 H THR A 51 5.328 3.961 1.212 1.00 0.00 H new ATOM 0 HA THR A 51 7.491 2.098 1.326 1.00 0.00 H new ATOM 0 HB THR A 51 6.584 3.496 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.999 1.744 4.771 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.800 2.530 4.642 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.192 3.042 3.049 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.469 1.316 3.383 1.00 0.00 H new ATOM 523 N LEU A 52 4.490 0.986 0.624 1.00 0.00 N ATOM 524 CA LEU A 52 3.699 -0.128 0.078 1.00 0.00 C ATOM 525 C LEU A 52 4.230 -0.532 -1.315 1.00 0.00 C ATOM 526 O LEU A 52 4.276 -1.719 -1.639 1.00 0.00 O ATOM 527 CB LEU A 52 2.194 0.293 0.037 1.00 0.00 C ATOM 528 CG LEU A 52 1.173 -0.712 -0.625 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.180 -0.702 0.121 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.959 -0.423 -2.142 1.00 0.00 C ATOM 0 H LEU A 52 3.999 1.879 0.591 1.00 0.00 H new ATOM 0 HA LEU A 52 3.792 -1.006 0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.868 0.477 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.125 1.242 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 52 1.612 -1.706 -0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.864 -1.403 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.025 -0.996 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.607 0.301 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.249 -1.141 -2.552 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.569 0.587 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.910 -0.513 -2.667 1.00 0.00 H new ATOM 542 N MET A 53 4.577 0.486 -2.137 1.00 0.00 N ATOM 543 CA MET A 53 5.203 0.294 -3.473 1.00 0.00 C ATOM 544 C MET A 53 6.477 -0.543 -3.367 1.00 0.00 C ATOM 545 O MET A 53 6.631 -1.552 -4.059 1.00 0.00 O ATOM 546 CB MET A 53 5.545 1.654 -4.146 1.00 0.00 C ATOM 547 CG MET A 53 4.354 2.572 -4.357 1.00 0.00 C ATOM 548 SD MET A 53 4.830 4.124 -5.144 1.00 0.00 S ATOM 549 CE MET A 53 3.300 5.032 -5.056 1.00 0.00 C ATOM 0 H MET A 53 4.432 1.466 -1.895 1.00 0.00 H new ATOM 0 HA MET A 53 4.473 -0.231 -4.089 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.283 2.172 -3.533 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.013 1.459 -5.111 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.611 2.066 -4.973 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.883 2.782 -3.397 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.501 6.096 -5.181 1.00 0.00 H new ATOM 0 HE2 MET A 53 2.630 4.693 -5.846 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.832 4.863 -4.086 1.00 0.00 H new ATOM 559 N SER A 54 7.319 -0.129 -2.413 1.00 0.00 N ATOM 560 CA SER A 54 8.634 -0.728 -2.172 1.00 0.00 C ATOM 561 C SER A 54 8.459 -2.133 -1.572 1.00 0.00 C ATOM 562 O SER A 54 9.229 -3.040 -1.873 1.00 0.00 O ATOM 563 CB SER A 54 9.473 0.175 -1.239 1.00 0.00 C ATOM 564 OG SER A 54 8.790 0.432 -0.023 1.00 0.00 O ATOM 0 H SER A 54 7.102 0.641 -1.780 1.00 0.00 H new ATOM 0 HA SER A 54 9.169 -0.818 -3.118 1.00 0.00 H new ATOM 0 HB2 SER A 54 10.429 -0.304 -1.028 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.693 1.117 -1.742 1.00 0.00 H new ATOM 0 HG SER A 54 7.924 -0.026 -0.031 1.00 0.00 H new ATOM 570 N HIS A 55 7.392 -2.304 -0.756 1.00 0.00 N ATOM 571 CA HIS A 55 7.079 -3.588 -0.114 1.00 0.00 C ATOM 572 C HIS A 55 6.696 -4.619 -1.192 1.00 0.00 C ATOM 573 O HIS A 55 7.261 -5.708 -1.227 1.00 0.00 O ATOM 574 CB HIS A 55 5.922 -3.426 0.917 1.00 0.00 C ATOM 575 CG HIS A 55 5.644 -4.656 1.753 1.00 0.00 C ATOM 576 ND1 HIS A 55 5.960 -4.730 3.090 1.00 0.00 N ATOM 577 CD2 HIS A 55 5.065 -5.848 1.447 1.00 0.00 C ATOM 578 CE1 HIS A 55 5.598 -5.897 3.571 1.00 0.00 C ATOM 579 NE2 HIS A 55 5.053 -6.593 2.595 1.00 0.00 N ATOM 0 H HIS A 55 6.734 -1.558 -0.530 1.00 0.00 H new ATOM 0 HA HIS A 55 7.960 -3.937 0.424 1.00 0.00 H new ATOM 0 HB2 HIS A 55 6.160 -2.597 1.583 1.00 0.00 H new ATOM 0 HB3 HIS A 55 5.012 -3.154 0.382 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.687 -6.149 0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 55 5.725 -6.229 4.591 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.680 -7.539 2.681 1.00 0.00 H new ATOM 588 N TYR A 56 5.720 -4.244 -2.058 1.00 0.00 N ATOM 589 CA TYR A 56 5.185 -5.116 -3.119 1.00 0.00 C ATOM 590 C TYR A 56 6.302 -5.628 -4.045 1.00 0.00 C ATOM 591 O TYR A 56 6.489 -6.827 -4.166 1.00 0.00 O ATOM 592 CB TYR A 56 4.096 -4.373 -3.961 1.00 0.00 C ATOM 593 CG TYR A 56 3.486 -5.218 -5.108 1.00 0.00 C ATOM 594 CD1 TYR A 56 2.373 -6.031 -4.890 1.00 0.00 C ATOM 595 CD2 TYR A 56 4.036 -5.210 -6.402 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.831 -6.799 -5.906 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.498 -5.979 -7.416 1.00 0.00 C ATOM 598 CZ TYR A 56 2.395 -6.771 -7.165 1.00 0.00 C ATOM 599 OH TYR A 56 1.850 -7.528 -8.178 1.00 0.00 O ATOM 0 H TYR A 56 5.284 -3.322 -2.034 1.00 0.00 H new ATOM 0 HA TYR A 56 4.726 -5.974 -2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.294 -4.054 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.536 -3.470 -4.385 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.925 -6.062 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.896 -4.590 -6.607 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.968 -7.419 -5.714 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.939 -5.961 -8.402 1.00 0.00 H new ATOM 0 HH TYR A 56 2.365 -7.393 -9.001 1.00 0.00 H new ATOM 609 N GLU A 57 7.002 -4.691 -4.709 1.00 0.00 N ATOM 610 CA GLU A 57 8.055 -5.036 -5.694 1.00 0.00 C ATOM 611 C GLU A 57 9.200 -5.874 -5.077 1.00 0.00 C ATOM 612 O GLU A 57 9.688 -6.812 -5.718 1.00 0.00 O ATOM 613 CB GLU A 57 8.583 -3.772 -6.436 1.00 0.00 C ATOM 614 CG GLU A 57 9.195 -2.685 -5.538 1.00 0.00 C ATOM 615 CD GLU A 57 9.482 -1.373 -6.296 1.00 0.00 C ATOM 616 OE1 GLU A 57 8.522 -0.612 -6.573 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.660 -1.096 -6.632 1.00 0.00 O ATOM 0 H GLU A 57 6.861 -3.688 -4.585 1.00 0.00 H new ATOM 0 HA GLU A 57 7.586 -5.676 -6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.334 -4.085 -7.161 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.760 -3.332 -6.999 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.516 -2.480 -4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.123 -3.059 -5.104 1.00 0.00 H new ATOM 624 N GLU A 58 9.595 -5.573 -3.825 1.00 0.00 N ATOM 625 CA GLU A 58 10.651 -6.343 -3.123 1.00 0.00 C ATOM 626 C GLU A 58 10.161 -7.723 -2.637 1.00 0.00 C ATOM 627 O GLU A 58 10.966 -8.655 -2.543 1.00 0.00 O ATOM 628 CB GLU A 58 11.267 -5.522 -1.956 1.00 0.00 C ATOM 629 CG GLU A 58 12.064 -4.291 -2.427 1.00 0.00 C ATOM 630 CD GLU A 58 12.719 -3.511 -1.275 1.00 0.00 C ATOM 631 OE1 GLU A 58 12.011 -2.754 -0.584 1.00 0.00 O ATOM 632 OE2 GLU A 58 13.942 -3.654 -1.052 1.00 0.00 O ATOM 0 H GLU A 58 9.204 -4.807 -3.277 1.00 0.00 H new ATOM 0 HA GLU A 58 11.435 -6.532 -3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.468 -5.195 -1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.923 -6.169 -1.373 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.838 -4.613 -3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.398 -3.624 -2.975 1.00 0.00 H new ATOM 639 N ALA A 59 8.856 -7.868 -2.329 1.00 0.00 N ATOM 640 CA ALA A 59 8.276 -9.143 -1.841 1.00 0.00 C ATOM 641 C ALA A 59 7.952 -10.103 -2.998 1.00 0.00 C ATOM 642 O ALA A 59 8.335 -11.277 -2.981 1.00 0.00 O ATOM 643 CB ALA A 59 6.989 -8.841 -1.048 1.00 0.00 C ATOM 0 H ALA A 59 8.176 -7.112 -2.410 1.00 0.00 H new ATOM 0 HA ALA A 59 9.014 -9.629 -1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.557 -9.774 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.226 -8.198 -0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.272 -8.337 -1.696 1.00 0.00 H new ATOM 756 N LEU A 67 7.489 -0.584 -11.639 1.00 0.00 N ATOM 757 CA LEU A 67 6.067 -0.592 -12.009 1.00 0.00 C ATOM 758 C LEU A 67 5.305 0.537 -11.294 1.00 0.00 C ATOM 759 O LEU A 67 5.721 1.015 -10.231 1.00 0.00 O ATOM 760 CB LEU A 67 5.425 -2.009 -11.743 1.00 0.00 C ATOM 761 CG LEU A 67 5.951 -2.889 -10.539 1.00 0.00 C ATOM 762 CD1 LEU A 67 7.359 -3.455 -10.789 1.00 0.00 C ATOM 763 CD2 LEU A 67 5.879 -2.147 -9.192 1.00 0.00 C ATOM 0 HA LEU A 67 5.988 -0.400 -13.079 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.355 -1.860 -11.596 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.543 -2.597 -12.653 1.00 0.00 H new ATOM 0 HG LEU A 67 5.271 -3.739 -10.477 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.669 -4.051 -9.930 1.00 0.00 H new ATOM 0 HD12 LEU A 67 7.346 -4.082 -11.680 1.00 0.00 H new ATOM 0 HD13 LEU A 67 8.061 -2.634 -10.934 1.00 0.00 H new ATOM 0 HD21 LEU A 67 6.252 -2.795 -8.399 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.489 -1.245 -9.240 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.845 -1.874 -8.982 1.00 0.00 H new ATOM 775 N SER A 68 4.190 0.953 -11.911 1.00 0.00 N ATOM 776 CA SER A 68 3.334 2.036 -11.410 1.00 0.00 C ATOM 777 C SER A 68 2.222 1.485 -10.508 1.00 0.00 C ATOM 778 O SER A 68 1.949 0.287 -10.516 1.00 0.00 O ATOM 779 CB SER A 68 2.743 2.810 -12.605 1.00 0.00 C ATOM 780 OG SER A 68 3.768 3.418 -13.372 1.00 0.00 O ATOM 0 H SER A 68 3.854 0.542 -12.782 1.00 0.00 H new ATOM 0 HA SER A 68 3.935 2.716 -10.806 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.167 2.131 -13.234 1.00 0.00 H new ATOM 0 HB3 SER A 68 2.053 3.573 -12.244 1.00 0.00 H new ATOM 0 HG SER A 68 3.370 3.902 -14.125 1.00 0.00 H new ATOM 786 N PHE A 69 1.596 2.381 -9.725 1.00 0.00 N ATOM 787 CA PHE A 69 0.527 2.043 -8.762 1.00 0.00 C ATOM 788 C PHE A 69 -0.670 2.968 -9.002 1.00 0.00 C ATOM 789 O PHE A 69 -0.500 4.188 -9.120 1.00 0.00 O ATOM 790 CB PHE A 69 1.037 2.134 -7.287 1.00 0.00 C ATOM 791 CG PHE A 69 1.944 0.968 -6.878 1.00 0.00 C ATOM 792 CD1 PHE A 69 3.245 0.873 -7.360 1.00 0.00 C ATOM 793 CD2 PHE A 69 1.483 -0.051 -6.043 1.00 0.00 C ATOM 794 CE1 PHE A 69 4.052 -0.190 -7.025 1.00 0.00 C ATOM 795 CE2 PHE A 69 2.295 -1.119 -5.711 1.00 0.00 C ATOM 796 CZ PHE A 69 3.576 -1.190 -6.205 1.00 0.00 C ATOM 0 H PHE A 69 1.820 3.376 -9.742 1.00 0.00 H new ATOM 0 HA PHE A 69 0.216 1.010 -8.919 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.581 3.069 -7.157 1.00 0.00 H new ATOM 0 HB3 PHE A 69 0.179 2.168 -6.616 1.00 0.00 H new ATOM 0 HD1 PHE A 69 3.629 1.647 -8.008 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.478 -0.004 -5.651 1.00 0.00 H new ATOM 0 HE1 PHE A 69 5.061 -0.241 -7.406 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.923 -1.899 -5.063 1.00 0.00 H new ATOM 0 HZ PHE A 69 4.208 -2.028 -5.951 1.00 0.00 H new ATOM 806 N PHE A 70 -1.877 2.369 -9.112 1.00 0.00 N ATOM 807 CA PHE A 70 -3.142 3.104 -9.361 1.00 0.00 C ATOM 808 C PHE A 70 -4.248 2.684 -8.362 1.00 0.00 C ATOM 809 O PHE A 70 -4.496 1.502 -8.142 1.00 0.00 O ATOM 810 CB PHE A 70 -3.619 2.905 -10.830 1.00 0.00 C ATOM 811 CG PHE A 70 -2.745 3.600 -11.885 1.00 0.00 C ATOM 812 CD1 PHE A 70 -1.596 2.990 -12.392 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.077 4.864 -12.370 1.00 0.00 C ATOM 814 CE1 PHE A 70 -0.816 3.616 -13.347 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.297 5.489 -13.330 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.168 4.864 -13.817 1.00 0.00 C ATOM 0 H PHE A 70 -2.004 1.360 -9.031 1.00 0.00 H new ATOM 0 HA PHE A 70 -2.943 4.164 -9.206 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -3.648 1.837 -11.047 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -4.640 3.277 -10.920 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.311 2.012 -12.032 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -3.956 5.364 -11.992 1.00 0.00 H new ATOM 0 HE1 PHE A 70 0.070 3.127 -13.725 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.573 6.466 -13.697 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.560 5.351 -14.565 1.00 0.00 H new ATOM 826 N PHE A 71 -4.855 3.703 -7.740 1.00 0.00 N ATOM 827 CA PHE A 71 -6.033 3.593 -6.859 1.00 0.00 C ATOM 828 C PHE A 71 -7.163 4.422 -7.486 1.00 0.00 C ATOM 829 O PHE A 71 -7.059 5.651 -7.533 1.00 0.00 O ATOM 830 CB PHE A 71 -5.671 4.109 -5.425 1.00 0.00 C ATOM 831 CG PHE A 71 -6.872 4.541 -4.558 1.00 0.00 C ATOM 832 CD1 PHE A 71 -7.756 3.603 -4.029 1.00 0.00 C ATOM 833 CD2 PHE A 71 -7.122 5.895 -4.294 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.842 3.999 -3.265 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.209 6.286 -3.533 1.00 0.00 C ATOM 836 CZ PHE A 71 -9.068 5.338 -3.017 1.00 0.00 C ATOM 0 H PHE A 71 -4.529 4.665 -7.838 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.355 2.557 -6.760 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.129 3.323 -4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -4.991 4.955 -5.522 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.592 2.552 -4.217 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -6.455 6.645 -4.691 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.515 3.257 -2.862 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -8.385 7.334 -3.343 1.00 0.00 H new ATOM 0 HZ PHE A 71 -9.915 5.643 -2.420 1.00 0.00 H new ATOM 846 N ASP A 72 -8.229 3.744 -7.965 1.00 0.00 N ATOM 847 CA ASP A 72 -9.387 4.386 -8.643 1.00 0.00 C ATOM 848 C ASP A 72 -8.936 5.332 -9.803 1.00 0.00 C ATOM 849 O ASP A 72 -9.476 6.424 -10.006 1.00 0.00 O ATOM 850 CB ASP A 72 -10.277 5.107 -7.583 1.00 0.00 C ATOM 851 CG ASP A 72 -11.642 5.578 -8.127 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.505 4.718 -8.399 1.00 0.00 O ATOM 853 OD2 ASP A 72 -11.856 6.798 -8.288 1.00 0.00 O ATOM 0 H ASP A 72 -8.315 2.730 -7.894 1.00 0.00 H new ATOM 0 HA ASP A 72 -9.990 3.614 -9.120 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -10.445 4.431 -6.744 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.735 5.969 -7.194 1.00 0.00 H new ATOM 858 N GLY A 73 -7.928 4.865 -10.557 1.00 0.00 N ATOM 859 CA GLY A 73 -7.334 5.623 -11.678 1.00 0.00 C ATOM 860 C GLY A 73 -6.299 6.670 -11.261 1.00 0.00 C ATOM 861 O GLY A 73 -5.505 7.125 -12.094 1.00 0.00 O ATOM 0 H GLY A 73 -7.499 3.951 -10.409 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.864 4.920 -12.366 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.134 6.120 -12.227 1.00 0.00 H new ATOM 865 N THR A 74 -6.326 7.071 -9.981 1.00 0.00 N ATOM 866 CA THR A 74 -5.390 8.050 -9.421 1.00 0.00 C ATOM 867 C THR A 74 -3.989 7.426 -9.300 1.00 0.00 C ATOM 868 O THR A 74 -3.800 6.440 -8.573 1.00 0.00 O ATOM 869 CB THR A 74 -5.886 8.551 -8.021 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.206 9.111 -8.148 1.00 0.00 O ATOM 871 CG2 THR A 74 -4.937 9.596 -7.389 1.00 0.00 C ATOM 0 H THR A 74 -7.003 6.721 -9.303 1.00 0.00 H new ATOM 0 HA THR A 74 -5.339 8.908 -10.092 1.00 0.00 H new ATOM 0 HB THR A 74 -5.901 7.687 -7.357 1.00 0.00 H new ATOM 0 HG1 THR A 74 -7.515 9.422 -7.272 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.331 9.907 -6.421 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.949 9.156 -7.254 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.862 10.463 -8.045 1.00 0.00 H new ATOM 879 N LYS A 75 -3.038 7.988 -10.054 1.00 0.00 N ATOM 880 CA LYS A 75 -1.631 7.590 -9.999 1.00 0.00 C ATOM 881 C LYS A 75 -1.021 8.060 -8.669 1.00 0.00 C ATOM 882 O LYS A 75 -0.908 9.266 -8.421 1.00 0.00 O ATOM 883 CB LYS A 75 -0.863 8.190 -11.213 1.00 0.00 C ATOM 884 CG LYS A 75 0.660 7.924 -11.224 1.00 0.00 C ATOM 885 CD LYS A 75 1.012 6.419 -11.189 1.00 0.00 C ATOM 886 CE LYS A 75 2.525 6.175 -11.195 1.00 0.00 C ATOM 887 NZ LYS A 75 3.197 6.798 -10.027 1.00 0.00 N ATOM 0 H LYS A 75 -3.226 8.735 -10.722 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.551 6.504 -10.053 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.293 7.787 -12.130 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.028 9.267 -11.231 1.00 0.00 H new ATOM 0 HG2 LYS A 75 1.095 8.372 -12.117 1.00 0.00 H new ATOM 0 HG3 LYS A 75 1.115 8.418 -10.366 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.577 5.967 -10.298 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.563 5.923 -12.049 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.719 5.102 -11.194 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.952 6.575 -12.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.091 6.302 -9.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 3.394 7.798 -10.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 2.578 6.731 -9.194 1.00 0.00 H new ATOM 901 N LEU A 76 -0.651 7.094 -7.819 1.00 0.00 N ATOM 902 CA LEU A 76 0.000 7.374 -6.539 1.00 0.00 C ATOM 903 C LEU A 76 1.458 7.815 -6.825 1.00 0.00 C ATOM 904 O LEU A 76 2.236 7.047 -7.402 1.00 0.00 O ATOM 905 CB LEU A 76 -0.028 6.124 -5.604 1.00 0.00 C ATOM 906 CG LEU A 76 -1.429 5.530 -5.231 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.439 6.637 -4.894 1.00 0.00 C ATOM 908 CD2 LEU A 76 -1.973 4.585 -6.299 1.00 0.00 C ATOM 0 H LEU A 76 -0.795 6.101 -8.001 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.537 8.169 -6.022 1.00 0.00 H new ATOM 0 HB2 LEU A 76 0.556 5.336 -6.079 1.00 0.00 H new ATOM 0 HB3 LEU A 76 0.484 6.385 -4.678 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.279 4.930 -4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.399 6.188 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.074 7.217 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.561 7.293 -5.756 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -2.945 4.204 -5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -2.080 5.123 -7.241 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -1.283 3.752 -6.433 1.00 0.00 H new ATOM 920 N SER A 77 1.786 9.063 -6.478 1.00 0.00 N ATOM 921 CA SER A 77 3.112 9.667 -6.713 1.00 0.00 C ATOM 922 C SER A 77 4.181 9.112 -5.737 1.00 0.00 C ATOM 923 O SER A 77 5.353 8.950 -6.107 1.00 0.00 O ATOM 924 CB SER A 77 2.994 11.198 -6.555 1.00 0.00 C ATOM 925 OG SER A 77 1.916 11.709 -7.327 1.00 0.00 O ATOM 0 H SER A 77 1.132 9.696 -6.019 1.00 0.00 H new ATOM 0 HA SER A 77 3.435 9.413 -7.722 1.00 0.00 H new ATOM 0 HB2 SER A 77 2.844 11.448 -5.505 1.00 0.00 H new ATOM 0 HB3 SER A 77 3.925 11.672 -6.866 1.00 0.00 H new ATOM 0 HG SER A 77 1.861 12.680 -7.209 1.00 0.00 H new ATOM 931 N GLY A 78 3.757 8.839 -4.488 1.00 0.00 N ATOM 932 CA GLY A 78 4.637 8.307 -3.450 1.00 0.00 C ATOM 933 C GLY A 78 4.268 8.794 -2.050 1.00 0.00 C ATOM 934 O GLY A 78 3.983 7.983 -1.164 1.00 0.00 O ATOM 0 H GLY A 78 2.796 8.983 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 78 4.599 7.218 -3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 78 5.665 8.595 -3.670 1.00 0.00 H new ATOM 938 N ARG A 79 4.226 10.128 -1.869 1.00 0.00 N ATOM 939 CA ARG A 79 4.141 10.774 -0.528 1.00 0.00 C ATOM 940 C ARG A 79 2.698 11.000 -0.047 1.00 0.00 C ATOM 941 O ARG A 79 2.492 11.664 0.977 1.00 0.00 O ATOM 942 CB ARG A 79 4.921 12.117 -0.543 1.00 0.00 C ATOM 943 CG ARG A 79 6.420 11.980 -0.891 1.00 0.00 C ATOM 944 CD ARG A 79 7.195 13.286 -0.650 1.00 0.00 C ATOM 945 NE ARG A 79 7.140 13.700 0.769 1.00 0.00 N ATOM 946 CZ ARG A 79 7.287 14.956 1.225 1.00 0.00 C ATOM 947 NH1 ARG A 79 7.509 15.970 0.393 1.00 0.00 N ATOM 948 NH2 ARG A 79 7.193 15.192 2.524 1.00 0.00 N ATOM 0 H ARG A 79 4.250 10.794 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 79 4.594 10.084 0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 79 4.453 12.787 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.829 12.588 0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.859 11.183 -0.291 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.523 11.686 -1.936 1.00 0.00 H new ATOM 0 HD2 ARG A 79 8.234 13.153 -0.950 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.781 14.076 -1.276 1.00 0.00 H new ATOM 0 HE ARG A 79 6.976 12.969 1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 79 7.570 15.802 -0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 79 7.618 16.916 0.759 1.00 0.00 H new ATOM 0 HH21 ARG A 79 7.010 14.424 3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.303 16.142 2.879 1.00 0.00 H new ATOM 962 N GLU A 80 1.705 10.427 -0.741 1.00 0.00 N ATOM 963 CA GLU A 80 0.310 10.506 -0.300 1.00 0.00 C ATOM 964 C GLU A 80 0.052 9.362 0.676 1.00 0.00 C ATOM 965 O GLU A 80 0.654 8.296 0.580 1.00 0.00 O ATOM 966 CB GLU A 80 -0.711 10.463 -1.482 1.00 0.00 C ATOM 967 CG GLU A 80 -0.720 9.177 -2.330 1.00 0.00 C ATOM 968 CD GLU A 80 0.528 9.013 -3.194 1.00 0.00 C ATOM 969 OE1 GLU A 80 0.821 9.925 -3.985 1.00 0.00 O ATOM 970 OE2 GLU A 80 1.244 8.009 -3.064 1.00 0.00 O ATOM 0 H GLU A 80 1.843 9.906 -1.607 1.00 0.00 H new ATOM 0 HA GLU A 80 0.160 11.471 0.185 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -1.711 10.612 -1.075 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -0.506 11.306 -2.142 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -0.811 8.315 -1.669 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -1.600 9.180 -2.973 1.00 0.00 H new ATOM 977 N LEU A 81 -0.833 9.622 1.613 1.00 0.00 N ATOM 978 CA LEU A 81 -1.234 8.694 2.667 1.00 0.00 C ATOM 979 C LEU A 81 -2.594 8.063 2.297 1.00 0.00 C ATOM 980 O LEU A 81 -3.394 8.723 1.624 1.00 0.00 O ATOM 981 CB LEU A 81 -1.321 9.507 3.985 1.00 0.00 C ATOM 982 CG LEU A 81 -0.053 10.364 4.325 1.00 0.00 C ATOM 983 CD1 LEU A 81 -0.254 11.238 5.574 1.00 0.00 C ATOM 984 CD2 LEU A 81 1.198 9.481 4.467 1.00 0.00 C ATOM 0 H LEU A 81 -1.316 10.518 1.671 1.00 0.00 H new ATOM 0 HA LEU A 81 -0.518 7.881 2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -2.184 10.171 3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -1.504 8.816 4.808 1.00 0.00 H new ATOM 0 HG LEU A 81 0.101 11.040 3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 81 0.653 11.812 5.766 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -1.087 11.921 5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -0.470 10.602 6.432 1.00 0.00 H new ATOM 0 HD21 LEU A 81 2.059 10.106 4.703 1.00 0.00 H new ATOM 0 HD22 LEU A 81 1.044 8.758 5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 81 1.378 8.952 3.531 1.00 0.00 H new ATOM 996 N PRO A 82 -2.897 6.789 2.724 1.00 0.00 N ATOM 997 CA PRO A 82 -4.196 6.138 2.407 1.00 0.00 C ATOM 998 C PRO A 82 -5.376 6.861 3.102 1.00 0.00 C ATOM 999 O PRO A 82 -6.516 6.818 2.622 1.00 0.00 O ATOM 1000 CB PRO A 82 -4.003 4.680 2.908 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.972 4.797 3.984 1.00 0.00 C ATOM 1002 CD PRO A 82 -2.024 5.892 3.532 1.00 0.00 C ATOM 0 HA PRO A 82 -4.450 6.174 1.348 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.934 4.264 3.292 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.668 4.024 2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.432 5.048 4.940 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -2.443 3.854 4.122 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -1.582 6.417 4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -1.201 5.492 2.940 1.00 0.00 H new ATOM 1010 N ALA A 83 -5.060 7.552 4.219 1.00 0.00 N ATOM 1011 CA ALA A 83 -5.990 8.462 4.911 1.00 0.00 C ATOM 1012 C ALA A 83 -6.414 9.601 3.975 1.00 0.00 C ATOM 1013 O ALA A 83 -7.604 9.898 3.826 1.00 0.00 O ATOM 1014 CB ALA A 83 -5.315 9.037 6.172 1.00 0.00 C ATOM 0 H ALA A 83 -4.145 7.491 4.666 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.879 7.903 5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.006 9.709 6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -5.042 8.222 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.418 9.587 5.886 1.00 0.00 H new ATOM 1020 N ASP A 84 -5.401 10.194 3.319 1.00 0.00 N ATOM 1021 CA ASP A 84 -5.564 11.372 2.452 1.00 0.00 C ATOM 1022 C ASP A 84 -6.294 11.021 1.140 1.00 0.00 C ATOM 1023 O ASP A 84 -7.040 11.838 0.593 1.00 0.00 O ATOM 1024 CB ASP A 84 -4.176 11.981 2.138 1.00 0.00 C ATOM 1025 CG ASP A 84 -4.269 13.354 1.449 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -4.530 14.357 2.149 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -4.095 13.436 0.216 1.00 0.00 O ATOM 0 H ASP A 84 -4.437 9.865 3.377 1.00 0.00 H new ATOM 0 HA ASP A 84 -6.176 12.100 2.985 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -3.611 12.082 3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -3.620 11.296 1.498 1.00 0.00 H new ATOM 1032 N LEU A 85 -6.070 9.791 0.658 1.00 0.00 N ATOM 1033 CA LEU A 85 -6.686 9.275 -0.583 1.00 0.00 C ATOM 1034 C LEU A 85 -8.162 8.907 -0.359 1.00 0.00 C ATOM 1035 O LEU A 85 -8.939 8.857 -1.313 1.00 0.00 O ATOM 1036 CB LEU A 85 -5.921 8.024 -1.060 1.00 0.00 C ATOM 1037 CG LEU A 85 -4.463 8.250 -1.556 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.725 6.908 -1.659 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -4.432 9.012 -2.910 1.00 0.00 C ATOM 0 H LEU A 85 -5.454 9.119 1.116 1.00 0.00 H new ATOM 0 HA LEU A 85 -6.633 10.059 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -5.895 7.306 -0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -6.489 7.564 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 85 -3.949 8.874 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.706 7.079 -2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -3.699 6.431 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -4.245 6.260 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -3.398 9.152 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.967 8.435 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.910 9.985 -2.791 1.00 0.00 H new ATOM 1051 N GLY A 86 -8.526 8.638 0.907 1.00 0.00 N ATOM 1052 CA GLY A 86 -9.871 8.179 1.250 1.00 0.00 C ATOM 1053 C GLY A 86 -10.048 6.695 0.969 1.00 0.00 C ATOM 1054 O GLY A 86 -10.978 6.287 0.257 1.00 0.00 O ATOM 0 H GLY A 86 -7.901 8.733 1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -10.064 8.375 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -10.606 8.747 0.680 1.00 0.00 H new ATOM 1058 N MET A 87 -9.125 5.890 1.514 1.00 0.00 N ATOM 1059 CA MET A 87 -9.123 4.421 1.356 1.00 0.00 C ATOM 1060 C MET A 87 -9.770 3.756 2.581 1.00 0.00 C ATOM 1061 O MET A 87 -10.137 4.434 3.547 1.00 0.00 O ATOM 1062 CB MET A 87 -7.676 3.898 1.147 1.00 0.00 C ATOM 1063 CG MET A 87 -6.922 4.583 0.002 1.00 0.00 C ATOM 1064 SD MET A 87 -5.332 3.821 -0.352 1.00 0.00 S ATOM 1065 CE MET A 87 -5.862 2.252 -1.032 1.00 0.00 C ATOM 0 H MET A 87 -8.352 6.238 2.081 1.00 0.00 H new ATOM 0 HA MET A 87 -9.708 4.163 0.473 1.00 0.00 H new ATOM 0 HB2 MET A 87 -7.114 4.036 2.071 1.00 0.00 H new ATOM 0 HB3 MET A 87 -7.713 2.826 0.953 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.538 4.558 -0.897 1.00 0.00 H new ATOM 0 HG3 MET A 87 -6.767 5.632 0.253 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.397 1.438 -0.475 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.946 2.170 -0.956 1.00 0.00 H new ATOM 0 HE3 MET A 87 -5.566 2.191 -2.079 1.00 0.00 H new ATOM 1075 N GLU A 88 -9.931 2.432 2.525 1.00 0.00 N ATOM 1076 CA GLU A 88 -10.557 1.647 3.606 1.00 0.00 C ATOM 1077 C GLU A 88 -9.723 0.388 3.914 1.00 0.00 C ATOM 1078 O GLU A 88 -8.932 -0.056 3.083 1.00 0.00 O ATOM 1079 CB GLU A 88 -11.996 1.266 3.158 1.00 0.00 C ATOM 1080 CG GLU A 88 -12.864 0.576 4.219 1.00 0.00 C ATOM 1081 CD GLU A 88 -14.233 0.169 3.665 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -14.349 -0.938 3.095 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -15.198 0.956 3.770 1.00 0.00 O ATOM 0 H GLU A 88 -9.632 1.867 1.730 1.00 0.00 H new ATOM 0 HA GLU A 88 -10.601 2.238 4.521 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -12.506 2.172 2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.925 0.610 2.291 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -12.346 -0.308 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -13.001 1.247 5.067 1.00 0.00 H new ATOM 1090 N SER A 89 -9.848 -0.149 5.142 1.00 0.00 N ATOM 1091 CA SER A 89 -9.361 -1.495 5.462 1.00 0.00 C ATOM 1092 C SER A 89 -10.144 -2.520 4.608 1.00 0.00 C ATOM 1093 O SER A 89 -11.369 -2.657 4.758 1.00 0.00 O ATOM 1094 CB SER A 89 -9.522 -1.765 6.976 1.00 0.00 C ATOM 1095 OG SER A 89 -10.859 -1.544 7.404 1.00 0.00 O ATOM 0 H SER A 89 -10.284 0.334 5.928 1.00 0.00 H new ATOM 0 HA SER A 89 -8.301 -1.586 5.227 1.00 0.00 H new ATOM 0 HB2 SER A 89 -9.233 -2.793 7.196 1.00 0.00 H new ATOM 0 HB3 SER A 89 -8.848 -1.117 7.536 1.00 0.00 H new ATOM 0 HG SER A 89 -11.480 -1.869 6.719 1.00 0.00 H new ATOM 1101 N GLY A 90 -9.429 -3.211 3.707 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.048 -4.050 2.683 1.00 0.00 C ATOM 1103 C GLY A 90 -10.428 -3.239 1.445 1.00 0.00 C ATOM 1104 O GLY A 90 -11.577 -3.272 0.994 1.00 0.00 O ATOM 0 H GLY A 90 -8.410 -3.201 3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -9.360 -4.846 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -10.938 -4.528 3.093 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.443 -2.494 0.908 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.610 -1.665 -0.318 1.00 0.00 C ATOM 1110 C ASP A 91 -8.796 -2.317 -1.467 1.00 0.00 C ATOM 1111 O ASP A 91 -8.444 -3.509 -1.380 1.00 0.00 O ATOM 1112 CB ASP A 91 -9.154 -0.192 -0.027 1.00 0.00 C ATOM 1113 CG ASP A 91 -9.939 0.882 -0.803 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -9.657 1.103 -1.998 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.839 1.516 -0.214 1.00 0.00 O ATOM 0 H ASP A 91 -8.505 -2.445 1.307 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.656 -1.622 -0.621 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -9.255 0.002 1.041 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.096 -0.098 -0.270 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.456 -1.547 -2.521 1.00 0.00 N ATOM 1121 CA LEU A 92 -7.769 -2.077 -3.703 1.00 0.00 C ATOM 1122 C LEU A 92 -6.747 -1.052 -4.242 1.00 0.00 C ATOM 1123 O LEU A 92 -6.963 0.167 -4.207 1.00 0.00 O ATOM 1124 CB LEU A 92 -8.785 -2.476 -4.812 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.183 -3.180 -6.079 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.497 -4.522 -5.718 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.252 -3.362 -7.180 1.00 0.00 C ATOM 0 H LEU A 92 -8.651 -0.547 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.231 -2.977 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.530 -3.139 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.310 -1.577 -5.136 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.409 -2.525 -6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.093 -4.979 -6.621 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.688 -4.338 -5.011 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.227 -5.194 -5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -8.804 -3.852 -8.044 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.068 -3.975 -6.797 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -9.639 -2.387 -7.476 1.00 0.00 H new ATOM 1139 N ILE A 93 -5.631 -1.611 -4.720 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.507 -0.912 -5.349 1.00 0.00 C ATOM 1141 C ILE A 93 -4.061 -1.772 -6.535 1.00 0.00 C ATOM 1142 O ILE A 93 -4.221 -3.001 -6.512 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.293 -0.670 -4.355 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -3.768 0.110 -3.092 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.117 0.079 -5.045 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.703 0.359 -2.054 1.00 0.00 C ATOM 0 H ILE A 93 -5.480 -2.619 -4.676 1.00 0.00 H new ATOM 0 HA ILE A 93 -4.831 0.080 -5.663 1.00 0.00 H new ATOM 0 HB ILE A 93 -2.923 -1.649 -4.049 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.175 1.070 -3.409 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.583 -0.444 -2.627 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.308 0.224 -4.329 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -1.755 -0.510 -5.888 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -2.463 1.049 -5.402 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.133 0.908 -1.216 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.310 -0.594 -1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -1.895 0.944 -2.494 1.00 0.00 H new ATOM 1158 N GLU A 94 -3.517 -1.135 -7.567 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.145 -1.789 -8.818 1.00 0.00 C ATOM 1160 C GLU A 94 -1.656 -1.583 -9.081 1.00 0.00 C ATOM 1161 O GLU A 94 -1.008 -0.751 -8.435 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.001 -1.206 -9.957 1.00 0.00 C ATOM 1163 CG GLU A 94 -5.506 -1.497 -9.806 1.00 0.00 C ATOM 1164 CD GLU A 94 -6.378 -0.600 -10.684 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -6.293 -0.697 -11.925 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -7.138 0.226 -10.142 1.00 0.00 O ATOM 0 H GLU A 94 -3.319 -0.134 -7.558 1.00 0.00 H new ATOM 0 HA GLU A 94 -3.329 -2.862 -8.756 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -3.850 -0.127 -9.999 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -3.654 -1.613 -10.907 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -5.696 -2.540 -10.060 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -5.793 -1.365 -8.763 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.139 -2.333 -10.054 1.00 0.00 N ATOM 1174 CA VAL A 95 0.284 -2.380 -10.404 1.00 0.00 C ATOM 1175 C VAL A 95 0.372 -2.494 -11.934 1.00 0.00 C ATOM 1176 O VAL A 95 0.067 -3.542 -12.505 1.00 0.00 O ATOM 1177 CB VAL A 95 1.043 -3.577 -9.698 1.00 0.00 C ATOM 1178 CG1 VAL A 95 2.453 -3.808 -10.300 1.00 0.00 C ATOM 1179 CG2 VAL A 95 1.129 -3.363 -8.173 1.00 0.00 C ATOM 0 H VAL A 95 -1.713 -2.942 -10.638 1.00 0.00 H new ATOM 0 HA VAL A 95 0.777 -1.474 -10.051 1.00 0.00 H new ATOM 0 HB VAL A 95 0.457 -4.477 -9.885 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.937 -4.638 -9.785 1.00 0.00 H new ATOM 0 HG12 VAL A 95 2.362 -4.042 -11.361 1.00 0.00 H new ATOM 0 HG13 VAL A 95 3.053 -2.906 -10.178 1.00 0.00 H new ATOM 0 HG21 VAL A 95 1.655 -4.201 -7.717 1.00 0.00 H new ATOM 0 HG22 VAL A 95 1.669 -2.439 -7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 95 0.123 -3.297 -7.758 1.00 0.00 H new ATOM 1189 N TRP A 96 0.738 -1.391 -12.590 1.00 0.00 N ATOM 1190 CA TRP A 96 0.785 -1.298 -14.053 1.00 0.00 C ATOM 1191 C TRP A 96 2.234 -1.097 -14.510 1.00 0.00 C ATOM 1192 O TRP A 96 2.771 0.017 -14.499 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.171 -0.176 -14.536 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.621 -0.535 -14.275 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.354 -0.248 -13.160 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.484 -1.305 -15.125 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -3.613 -0.764 -13.279 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.719 -1.423 -14.468 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -2.331 -1.899 -16.379 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -4.798 -2.109 -15.019 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.400 -2.584 -16.928 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.622 -2.686 -16.248 1.00 0.00 C ATOM 0 H TRP A 96 1.013 -0.529 -12.118 1.00 0.00 H new ATOM 0 HA TRP A 96 0.437 -2.225 -14.508 1.00 0.00 H new ATOM 0 HB2 TRP A 96 0.072 0.756 -14.026 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.023 -0.004 -15.602 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -1.991 0.307 -12.307 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.357 -0.671 -12.587 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.394 -1.825 -16.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -5.740 -2.183 -14.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -3.292 -3.048 -17.897 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -5.438 -3.229 -16.701 1.00 0.00 H new