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= 0.275 X(o=0.56,f=0.31) USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0.286 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 38 THR OG1 : rot 30:sc= 0.0811 USER MOD Single : A 44 SER OG : rot 180:sc= -0.415 USER MOD Single : A 47 SER OG : rot 177:sc= -0.629 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 145:sc= -0.476 (180deg=-1.33) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 HIS : no HD1:sc= -0.0175 X(o=-0.017,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 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0254) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -174:sc= -5.47! (180deg=-5.73!) USER MOD Single : A 89 SER OG : rot 180:sc= -1.06 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -3.224 3.684 11.833 1.00 0.00 N ATOM 73 CA GLN A 25 -2.781 3.029 10.588 1.00 0.00 C ATOM 74 C GLN A 25 -4.022 2.479 9.858 1.00 0.00 C ATOM 75 O GLN A 25 -4.967 2.003 10.496 1.00 0.00 O ATOM 76 CB GLN A 25 -1.758 1.879 10.861 1.00 0.00 C ATOM 77 CG GLN A 25 -0.646 2.233 11.873 1.00 0.00 C ATOM 78 CD GLN A 25 0.249 1.050 12.252 1.00 0.00 C ATOM 79 OE1 GLN A 25 0.470 0.139 11.457 1.00 0.00 O ATOM 80 NE2 GLN A 25 0.779 1.058 13.466 1.00 0.00 N ATOM 0 HA GLN A 25 -2.269 3.765 9.969 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.301 1.008 11.228 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.294 1.592 9.917 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.026 3.025 11.454 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.105 2.633 12.777 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.578 1.827 14.105 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.388 0.295 13.762 1.00 0.00 H new ATOM 89 N LEU A 26 -3.997 2.563 8.529 1.00 0.00 N ATOM 90 CA LEU A 26 -5.088 2.162 7.637 1.00 0.00 C ATOM 91 C LEU A 26 -4.693 0.867 6.906 1.00 0.00 C ATOM 92 O LEU A 26 -3.599 0.785 6.332 1.00 0.00 O ATOM 93 CB LEU A 26 -5.366 3.318 6.631 1.00 0.00 C ATOM 94 CG LEU A 26 -5.690 4.707 7.285 1.00 0.00 C ATOM 95 CD1 LEU A 26 -5.743 5.833 6.238 1.00 0.00 C ATOM 96 CD2 LEU A 26 -7.003 4.656 8.101 1.00 0.00 C ATOM 0 H LEU A 26 -3.188 2.925 8.024 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.999 1.969 8.204 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.496 3.433 5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.202 3.030 5.993 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.874 4.932 7.972 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.970 6.778 6.731 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.779 5.908 5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.518 5.611 5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.197 5.635 8.540 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.829 4.383 7.444 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.910 3.915 8.894 1.00 0.00 H new ATOM 108 N GLN A 27 -5.586 -0.139 6.944 1.00 0.00 N ATOM 109 CA GLN A 27 -5.358 -1.441 6.284 1.00 0.00 C ATOM 110 C GLN A 27 -5.771 -1.325 4.809 1.00 0.00 C ATOM 111 O GLN A 27 -6.962 -1.306 4.496 1.00 0.00 O ATOM 112 CB GLN A 27 -6.165 -2.565 7.002 1.00 0.00 C ATOM 113 CG GLN A 27 -5.815 -2.751 8.494 1.00 0.00 C ATOM 114 CD GLN A 27 -4.359 -3.164 8.751 1.00 0.00 C ATOM 115 OE1 GLN A 27 -3.723 -3.839 7.935 1.00 0.00 O ATOM 116 NE2 GLN A 27 -3.826 -2.765 9.897 1.00 0.00 N ATOM 0 H GLN A 27 -6.481 -0.075 7.429 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.302 -1.706 6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.229 -2.343 6.916 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.993 -3.507 6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.015 -1.819 9.022 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.476 -3.506 8.919 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.378 -2.208 10.550 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.864 -3.014 10.126 1.00 0.00 H new ATOM 125 N LEU A 28 -4.776 -1.209 3.914 1.00 0.00 N ATOM 126 CA LEU A 28 -5.011 -0.984 2.474 1.00 0.00 C ATOM 127 C LEU A 28 -4.583 -2.223 1.661 1.00 0.00 C ATOM 128 O LEU A 28 -3.489 -2.770 1.864 1.00 0.00 O ATOM 129 CB LEU A 28 -4.248 0.286 2.005 1.00 0.00 C ATOM 130 CG LEU A 28 -4.450 1.559 2.895 1.00 0.00 C ATOM 131 CD1 LEU A 28 -3.461 2.680 2.521 1.00 0.00 C ATOM 132 CD2 LEU A 28 -5.909 2.063 2.822 1.00 0.00 C ATOM 0 H LEU A 28 -3.789 -1.268 4.165 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.076 -0.825 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.183 0.056 1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.560 0.522 0.988 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.242 1.270 3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.633 3.546 3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.440 2.325 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.610 2.964 1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.020 2.947 3.449 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.155 2.316 1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.582 1.281 3.174 1.00 0.00 H new ATOM 144 N ARG A 29 -5.470 -2.647 0.747 1.00 0.00 N ATOM 145 CA ARG A 29 -5.270 -3.823 -0.116 1.00 0.00 C ATOM 146 C ARG A 29 -4.601 -3.377 -1.421 1.00 0.00 C ATOM 147 O ARG A 29 -5.204 -2.667 -2.221 1.00 0.00 O ATOM 148 CB ARG A 29 -6.632 -4.504 -0.397 1.00 0.00 C ATOM 149 CG ARG A 29 -7.394 -4.919 0.880 1.00 0.00 C ATOM 150 CD ARG A 29 -8.835 -5.375 0.587 1.00 0.00 C ATOM 151 NE ARG A 29 -9.576 -5.696 1.827 1.00 0.00 N ATOM 152 CZ ARG A 29 -10.769 -5.178 2.185 1.00 0.00 C ATOM 153 NH1 ARG A 29 -11.384 -4.275 1.423 1.00 0.00 N ATOM 154 NH2 ARG A 29 -11.337 -5.560 3.318 1.00 0.00 N ATOM 0 H ARG A 29 -6.360 -2.176 0.584 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.625 -4.547 0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.256 -3.823 -0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.466 -5.387 -1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.854 -5.727 1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.417 -4.079 1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.360 -4.590 0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.814 -6.252 -0.060 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.148 -6.366 2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.953 -3.964 0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.286 -3.895 1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.873 -6.243 3.916 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.239 -5.171 3.593 1.00 0.00 H new ATOM 168 N VAL A 30 -3.343 -3.769 -1.598 1.00 0.00 N ATOM 169 CA VAL A 30 -2.527 -3.387 -2.761 1.00 0.00 C ATOM 170 C VAL A 30 -2.398 -4.597 -3.695 1.00 0.00 C ATOM 171 O VAL A 30 -1.943 -5.652 -3.260 1.00 0.00 O ATOM 172 CB VAL A 30 -1.094 -2.890 -2.342 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.482 -1.993 -3.435 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.101 -2.186 -0.971 1.00 0.00 C ATOM 0 H VAL A 30 -2.850 -4.367 -0.935 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.024 -2.559 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.462 -3.772 -2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.508 -1.662 -3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.399 -2.557 -4.364 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.121 -1.125 -3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.090 -1.860 -0.724 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.762 -1.320 -1.010 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.456 -2.879 -0.208 1.00 0.00 H new ATOM 184 N GLN A 31 -2.773 -4.450 -4.976 1.00 0.00 N ATOM 185 CA GLN A 31 -2.814 -5.584 -5.928 1.00 0.00 C ATOM 186 C GLN A 31 -2.194 -5.177 -7.269 1.00 0.00 C ATOM 187 O GLN A 31 -2.342 -4.034 -7.700 1.00 0.00 O ATOM 188 CB GLN A 31 -4.271 -6.083 -6.141 1.00 0.00 C ATOM 189 CG GLN A 31 -4.984 -6.538 -4.848 1.00 0.00 C ATOM 190 CD GLN A 31 -6.387 -7.101 -5.075 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.685 -7.681 -6.120 1.00 0.00 O ATOM 192 NE2 GLN A 31 -7.262 -6.945 -4.092 1.00 0.00 N ATOM 0 H GLN A 31 -3.054 -3.557 -5.382 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.233 -6.402 -5.503 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.853 -5.284 -6.600 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.258 -6.914 -6.846 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -4.374 -7.297 -4.357 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.050 -5.691 -4.165 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.988 -6.460 -3.237 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.210 -7.310 -4.190 1.00 0.00 H new ATOM 201 N GLY A 32 -1.511 -6.135 -7.927 1.00 0.00 N ATOM 202 CA GLY A 32 -0.889 -5.904 -9.232 1.00 0.00 C ATOM 203 C GLY A 32 -1.868 -6.067 -10.380 1.00 0.00 C ATOM 204 O GLY A 32 -3.043 -6.381 -10.155 1.00 0.00 O ATOM 0 H GLY A 32 -1.380 -7.080 -7.567 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.468 -4.899 -9.257 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.060 -6.600 -9.364 1.00 0.00 H new ATOM 302 N THR A 38 -1.449 -10.101 -4.507 1.00 0.00 N ATOM 303 CA THR A 38 -2.080 -9.260 -3.476 1.00 0.00 C ATOM 304 C THR A 38 -1.156 -9.139 -2.250 1.00 0.00 C ATOM 305 O THR A 38 -0.490 -10.105 -1.860 1.00 0.00 O ATOM 306 CB THR A 38 -3.460 -9.867 -3.029 1.00 0.00 C ATOM 307 OG1 THR A 38 -4.314 -10.010 -4.170 1.00 0.00 O ATOM 308 CG2 THR A 38 -4.182 -9.005 -1.965 1.00 0.00 C ATOM 0 HA THR A 38 -2.250 -8.272 -3.904 1.00 0.00 H new ATOM 0 HB THR A 38 -3.247 -10.836 -2.577 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.769 -10.175 -4.968 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.128 -9.475 -1.697 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.554 -8.921 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.373 -8.011 -2.370 1.00 0.00 H new ATOM 316 N LEU A 39 -1.112 -7.936 -1.671 1.00 0.00 N ATOM 317 CA LEU A 39 -0.521 -7.682 -0.359 1.00 0.00 C ATOM 318 C LEU A 39 -1.434 -6.720 0.395 1.00 0.00 C ATOM 319 O LEU A 39 -1.769 -5.653 -0.107 1.00 0.00 O ATOM 320 CB LEU A 39 0.899 -7.069 -0.476 1.00 0.00 C ATOM 321 CG LEU A 39 1.726 -7.045 0.858 1.00 0.00 C ATOM 322 CD1 LEU A 39 2.275 -8.447 1.215 1.00 0.00 C ATOM 323 CD2 LEU A 39 2.850 -5.990 0.821 1.00 0.00 C ATOM 0 H LEU A 39 -1.493 -7.098 -2.110 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.424 -8.628 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.460 -7.631 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.808 -6.048 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 39 1.039 -6.752 1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.842 -8.390 2.144 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.445 -9.142 1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.926 -8.798 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.397 -6.008 1.764 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.533 -6.214 0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.416 -5.001 0.672 1.00 0.00 H new ATOM 335 N GLU A 40 -1.804 -7.112 1.601 1.00 0.00 N ATOM 336 CA GLU A 40 -2.593 -6.295 2.511 1.00 0.00 C ATOM 337 C GLU A 40 -1.621 -5.746 3.557 1.00 0.00 C ATOM 338 O GLU A 40 -1.037 -6.509 4.345 1.00 0.00 O ATOM 339 CB GLU A 40 -3.739 -7.120 3.146 1.00 0.00 C ATOM 340 CG GLU A 40 -4.363 -6.472 4.388 1.00 0.00 C ATOM 341 CD GLU A 40 -5.449 -7.344 5.025 1.00 0.00 C ATOM 342 OE1 GLU A 40 -6.603 -7.297 4.556 1.00 0.00 O ATOM 343 OE2 GLU A 40 -5.139 -8.102 5.972 1.00 0.00 O ATOM 0 H GLU A 40 -1.560 -8.025 1.985 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.082 -5.473 1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.518 -7.274 2.399 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.357 -8.105 3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.582 -6.277 5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.791 -5.508 4.114 1.00 0.00 H new ATOM 350 N VAL A 41 -1.425 -4.429 3.527 1.00 0.00 N ATOM 351 CA VAL A 41 -0.410 -3.735 4.330 1.00 0.00 C ATOM 352 C VAL A 41 -1.071 -2.691 5.245 1.00 0.00 C ATOM 353 O VAL A 41 -2.134 -2.146 4.928 1.00 0.00 O ATOM 354 CB VAL A 41 0.663 -3.061 3.382 1.00 0.00 C ATOM 355 CG1 VAL A 41 -0.015 -2.143 2.353 1.00 0.00 C ATOM 356 CG2 VAL A 41 1.767 -2.294 4.164 1.00 0.00 C ATOM 0 H VAL A 41 -1.972 -3.802 2.937 1.00 0.00 H new ATOM 0 HA VAL A 41 0.099 -4.462 4.963 1.00 0.00 H new ATOM 0 HB VAL A 41 1.163 -3.873 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.743 -1.691 1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.704 -2.727 1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.566 -1.359 2.872 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.473 -1.854 3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.309 -1.504 4.760 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.294 -2.985 4.822 1.00 0.00 H new ATOM 366 N SER A 42 -0.424 -2.439 6.384 1.00 0.00 N ATOM 367 CA SER A 42 -0.791 -1.357 7.290 1.00 0.00 C ATOM 368 C SER A 42 0.047 -0.123 6.901 1.00 0.00 C ATOM 369 O SER A 42 1.274 -0.130 7.053 1.00 0.00 O ATOM 370 CB SER A 42 -0.506 -1.788 8.750 1.00 0.00 C ATOM 371 OG SER A 42 -1.072 -3.062 9.032 1.00 0.00 O ATOM 0 H SER A 42 0.375 -2.986 6.703 1.00 0.00 H new ATOM 0 HA SER A 42 -1.852 -1.119 7.215 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.570 -1.820 8.918 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.914 -1.046 9.437 1.00 0.00 H new ATOM 0 HG SER A 42 -0.875 -3.309 9.960 1.00 0.00 H new ATOM 377 N LEU A 43 -0.609 0.892 6.320 1.00 0.00 N ATOM 378 CA LEU A 43 0.011 2.206 6.044 1.00 0.00 C ATOM 379 C LEU A 43 -0.518 3.235 7.040 1.00 0.00 C ATOM 380 O LEU A 43 -1.722 3.461 7.101 1.00 0.00 O ATOM 381 CB LEU A 43 -0.257 2.681 4.582 1.00 0.00 C ATOM 382 CG LEU A 43 0.233 4.136 4.234 1.00 0.00 C ATOM 383 CD1 LEU A 43 1.710 4.340 4.612 1.00 0.00 C ATOM 384 CD2 LEU A 43 0.002 4.488 2.748 1.00 0.00 C ATOM 0 H LEU A 43 -1.584 0.830 6.027 1.00 0.00 H new ATOM 0 HA LEU A 43 1.090 2.102 6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.226 1.982 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.329 2.624 4.392 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.371 4.818 4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.014 5.355 4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.837 4.181 5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.327 3.628 4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.355 5.501 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.549 3.786 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.062 4.425 2.520 1.00 0.00 H new ATOM 396 N SER A 44 0.401 3.917 7.747 1.00 0.00 N ATOM 397 CA SER A 44 0.046 4.890 8.783 1.00 0.00 C ATOM 398 C SER A 44 -0.501 6.166 8.117 1.00 0.00 C ATOM 399 O SER A 44 -0.020 6.565 7.050 1.00 0.00 O ATOM 400 CB SER A 44 1.278 5.206 9.660 1.00 0.00 C ATOM 401 OG SER A 44 1.767 4.047 10.315 1.00 0.00 O ATOM 0 H SER A 44 1.406 3.806 7.613 1.00 0.00 H new ATOM 0 HA SER A 44 -0.727 4.473 9.429 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.066 5.633 9.040 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.013 5.959 10.402 1.00 0.00 H new ATOM 0 HG SER A 44 2.547 4.283 10.859 1.00 0.00 H new ATOM 407 N ARG A 45 -1.492 6.797 8.770 1.00 0.00 N ATOM 408 CA ARG A 45 -2.242 7.951 8.218 1.00 0.00 C ATOM 409 C ARG A 45 -1.330 9.181 7.961 1.00 0.00 C ATOM 410 O ARG A 45 -1.614 10.007 7.080 1.00 0.00 O ATOM 411 CB ARG A 45 -3.401 8.319 9.180 1.00 0.00 C ATOM 412 CG ARG A 45 -2.923 8.829 10.556 1.00 0.00 C ATOM 413 CD ARG A 45 -4.057 9.129 11.537 1.00 0.00 C ATOM 414 NE ARG A 45 -3.538 9.780 12.756 1.00 0.00 N ATOM 415 CZ ARG A 45 -4.229 10.593 13.573 1.00 0.00 C ATOM 416 NH1 ARG A 45 -5.511 10.881 13.336 1.00 0.00 N ATOM 417 NH2 ARG A 45 -3.616 11.127 14.621 1.00 0.00 N ATOM 0 H ARG A 45 -1.801 6.523 9.702 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.647 7.657 7.250 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.020 9.085 8.713 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.033 7.443 9.326 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.262 8.084 10.998 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.333 9.734 10.411 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.795 9.775 11.061 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.568 8.204 11.803 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.565 9.596 13.001 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.982 10.482 12.524 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.020 11.500 13.967 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.633 10.919 14.798 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.127 11.746 15.250 1.00 0.00 H new ATOM 431 N ASP A 46 -0.225 9.269 8.726 1.00 0.00 N ATOM 432 CA ASP A 46 0.734 10.394 8.660 1.00 0.00 C ATOM 433 C ASP A 46 1.970 10.020 7.811 1.00 0.00 C ATOM 434 O ASP A 46 2.781 10.891 7.475 1.00 0.00 O ATOM 435 CB ASP A 46 1.175 10.808 10.096 1.00 0.00 C ATOM 436 CG ASP A 46 0.002 11.228 11.008 1.00 0.00 C ATOM 437 OD1 ASP A 46 -0.636 12.269 10.731 1.00 0.00 O ATOM 438 OD2 ASP A 46 -0.282 10.530 12.014 1.00 0.00 O ATOM 0 H ASP A 46 0.031 8.559 9.412 1.00 0.00 H new ATOM 0 HA ASP A 46 0.236 11.238 8.182 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.703 9.974 10.559 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.883 11.634 10.025 1.00 0.00 H new ATOM 443 N SER A 47 2.114 8.718 7.483 1.00 0.00 N ATOM 444 CA SER A 47 3.230 8.197 6.685 1.00 0.00 C ATOM 445 C SER A 47 2.831 8.182 5.196 1.00 0.00 C ATOM 446 O SER A 47 1.702 7.803 4.868 1.00 0.00 O ATOM 447 CB SER A 47 3.612 6.778 7.162 1.00 0.00 C ATOM 448 OG SER A 47 3.980 6.783 8.532 1.00 0.00 O ATOM 0 H SER A 47 1.450 7.998 7.770 1.00 0.00 H new ATOM 0 HA SER A 47 4.099 8.842 6.813 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.771 6.101 7.010 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.439 6.399 6.561 1.00 0.00 H new ATOM 0 HG SER A 47 4.169 5.867 8.823 1.00 0.00 H new ATOM 454 N PRO A 48 3.742 8.613 4.270 1.00 0.00 N ATOM 455 CA PRO A 48 3.437 8.700 2.830 1.00 0.00 C ATOM 456 C PRO A 48 3.319 7.339 2.141 1.00 0.00 C ATOM 457 O PRO A 48 3.812 6.330 2.633 1.00 0.00 O ATOM 458 CB PRO A 48 4.607 9.525 2.223 1.00 0.00 C ATOM 459 CG PRO A 48 5.517 9.881 3.360 1.00 0.00 C ATOM 460 CD PRO A 48 5.119 9.043 4.562 1.00 0.00 C ATOM 0 HA PRO A 48 2.461 9.162 2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.139 8.945 1.468 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.233 10.423 1.731 1.00 0.00 H new ATOM 0 HG2 PRO A 48 6.556 9.691 3.090 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.438 10.943 3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.784 8.188 4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.167 9.623 5.484 1.00 0.00 H new ATOM 468 N LEU A 49 2.683 7.365 0.971 1.00 0.00 N ATOM 469 CA LEU A 49 2.522 6.223 0.073 1.00 0.00 C ATOM 470 C LEU A 49 3.856 5.566 -0.271 1.00 0.00 C ATOM 471 O LEU A 49 3.887 4.365 -0.472 1.00 0.00 O ATOM 472 CB LEU A 49 1.757 6.679 -1.216 1.00 0.00 C ATOM 473 CG LEU A 49 0.208 6.533 -1.167 1.00 0.00 C ATOM 474 CD1 LEU A 49 -0.191 5.044 -1.229 1.00 0.00 C ATOM 475 CD2 LEU A 49 -0.393 7.218 0.074 1.00 0.00 C ATOM 0 H LEU A 49 2.249 8.214 0.609 1.00 0.00 H new ATOM 0 HA LEU A 49 1.934 5.462 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.999 7.724 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 49 2.132 6.103 -2.062 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.203 7.040 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.277 4.957 -1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.178 4.607 -2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.243 4.515 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -1.476 7.093 0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.021 6.766 0.975 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.151 8.281 0.056 1.00 0.00 H new ATOM 487 N LYS A 50 4.946 6.349 -0.321 1.00 0.00 N ATOM 488 CA LYS A 50 6.287 5.852 -0.658 1.00 0.00 C ATOM 489 C LYS A 50 6.819 4.784 0.327 1.00 0.00 C ATOM 490 O LYS A 50 7.574 3.894 -0.084 1.00 0.00 O ATOM 491 CB LYS A 50 7.257 7.059 -0.800 1.00 0.00 C ATOM 492 CG LYS A 50 7.513 7.910 0.483 1.00 0.00 C ATOM 493 CD LYS A 50 8.816 7.542 1.230 1.00 0.00 C ATOM 494 CE LYS A 50 9.062 8.429 2.462 1.00 0.00 C ATOM 495 NZ LYS A 50 10.332 8.094 3.153 1.00 0.00 N ATOM 0 H LYS A 50 4.920 7.350 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 50 6.219 5.329 -1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.216 6.684 -1.156 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.866 7.720 -1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.550 8.964 0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.669 7.788 1.162 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.769 6.499 1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.660 7.633 0.547 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.083 9.475 2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.231 8.317 3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.454 8.718 3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.304 7.104 3.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.129 8.225 2.498 1.00 0.00 H new ATOM 509 N THR A 51 6.451 4.876 1.630 1.00 0.00 N ATOM 510 CA THR A 51 6.826 3.831 2.609 1.00 0.00 C ATOM 511 C THR A 51 6.046 2.514 2.345 1.00 0.00 C ATOM 512 O THR A 51 6.578 1.419 2.558 1.00 0.00 O ATOM 513 CB THR A 51 6.667 4.290 4.102 1.00 0.00 C ATOM 514 OG1 THR A 51 7.362 3.384 4.980 1.00 0.00 O ATOM 515 CG2 THR A 51 5.214 4.376 4.571 1.00 0.00 C ATOM 0 H THR A 51 5.907 5.646 2.018 1.00 0.00 H new ATOM 0 HA THR A 51 7.890 3.644 2.461 1.00 0.00 H new ATOM 0 HB THR A 51 7.092 5.293 4.142 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.257 3.682 5.908 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.186 4.699 5.612 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.674 5.094 3.953 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.745 3.396 4.483 1.00 0.00 H new ATOM 523 N LEU A 52 4.789 2.647 1.864 1.00 0.00 N ATOM 524 CA LEU A 52 3.944 1.513 1.424 1.00 0.00 C ATOM 525 C LEU A 52 4.516 0.895 0.133 1.00 0.00 C ATOM 526 O LEU A 52 4.498 -0.325 -0.043 1.00 0.00 O ATOM 527 CB LEU A 52 2.468 2.002 1.232 1.00 0.00 C ATOM 528 CG LEU A 52 1.426 0.992 0.600 1.00 0.00 C ATOM 529 CD1 LEU A 52 0.021 1.188 1.200 1.00 0.00 C ATOM 530 CD2 LEU A 52 1.346 1.115 -0.950 1.00 0.00 C ATOM 0 H LEU A 52 4.329 3.552 1.769 1.00 0.00 H new ATOM 0 HA LEU A 52 3.945 0.734 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.088 2.307 2.207 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.491 2.894 0.606 1.00 0.00 H new ATOM 0 HG LEU A 52 1.787 -0.007 0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.671 0.479 0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.058 1.019 2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.320 2.205 1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.618 0.401 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.041 2.126 -1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.324 0.904 -1.383 1.00 0.00 H new ATOM 542 N MET A 53 5.001 1.780 -0.761 1.00 0.00 N ATOM 543 CA MET A 53 5.681 1.407 -2.016 1.00 0.00 C ATOM 544 C MET A 53 6.912 0.561 -1.713 1.00 0.00 C ATOM 545 O MET A 53 7.155 -0.462 -2.365 1.00 0.00 O ATOM 546 CB MET A 53 6.086 2.665 -2.836 1.00 0.00 C ATOM 547 CG MET A 53 4.914 3.526 -3.311 1.00 0.00 C ATOM 548 SD MET A 53 5.439 4.929 -4.319 1.00 0.00 S ATOM 549 CE MET A 53 3.862 5.702 -4.671 1.00 0.00 C ATOM 0 H MET A 53 4.930 2.789 -0.629 1.00 0.00 H new ATOM 0 HA MET A 53 4.983 0.824 -2.617 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.748 3.281 -2.227 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.660 2.345 -3.706 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.225 2.908 -3.887 1.00 0.00 H new ATOM 0 HG3 MET A 53 4.364 3.893 -2.444 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.986 6.784 -4.703 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.491 5.350 -5.634 1.00 0.00 H new ATOM 0 HE3 MET A 53 3.147 5.442 -3.890 1.00 0.00 H new ATOM 559 N SER A 54 7.649 0.999 -0.677 1.00 0.00 N ATOM 560 CA SER A 54 8.835 0.312 -0.189 1.00 0.00 C ATOM 561 C SER A 54 8.447 -1.030 0.451 1.00 0.00 C ATOM 562 O SER A 54 9.119 -2.022 0.231 1.00 0.00 O ATOM 563 CB SER A 54 9.606 1.204 0.816 1.00 0.00 C ATOM 564 OG SER A 54 10.827 0.596 1.223 1.00 0.00 O ATOM 0 H SER A 54 7.427 1.848 -0.157 1.00 0.00 H new ATOM 0 HA SER A 54 9.494 0.110 -1.033 1.00 0.00 H new ATOM 0 HB2 SER A 54 9.815 2.172 0.360 1.00 0.00 H new ATOM 0 HB3 SER A 54 8.983 1.392 1.690 1.00 0.00 H new ATOM 0 HG SER A 54 11.290 1.184 1.855 1.00 0.00 H new ATOM 570 N HIS A 55 7.332 -1.063 1.211 1.00 0.00 N ATOM 571 CA HIS A 55 6.926 -2.267 1.969 1.00 0.00 C ATOM 572 C HIS A 55 6.538 -3.410 1.005 1.00 0.00 C ATOM 573 O HIS A 55 6.970 -4.550 1.169 1.00 0.00 O ATOM 574 CB HIS A 55 5.751 -1.935 2.926 1.00 0.00 C ATOM 575 CG HIS A 55 5.480 -3.008 3.958 1.00 0.00 C ATOM 576 ND1 HIS A 55 5.985 -2.960 5.238 1.00 0.00 N ATOM 577 CD2 HIS A 55 4.760 -4.158 3.889 1.00 0.00 C ATOM 578 CE1 HIS A 55 5.595 -4.028 5.905 1.00 0.00 C ATOM 579 NE2 HIS A 55 4.848 -4.771 5.113 1.00 0.00 N ATOM 0 H HIS A 55 6.697 -0.271 1.316 1.00 0.00 H new ATOM 0 HA HIS A 55 7.773 -2.599 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.966 -0.998 3.439 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.848 -1.776 2.336 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.218 -4.522 3.029 1.00 0.00 H new ATOM 0 HE1 HIS A 55 5.846 -4.256 6.930 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.408 -5.655 5.368 1.00 0.00 H new ATOM 588 N TYR A 56 5.698 -3.055 0.021 1.00 0.00 N ATOM 589 CA TYR A 56 5.198 -3.960 -1.034 1.00 0.00 C ATOM 590 C TYR A 56 6.348 -4.648 -1.808 1.00 0.00 C ATOM 591 O TYR A 56 6.376 -5.884 -1.927 1.00 0.00 O ATOM 592 CB TYR A 56 4.291 -3.132 -1.984 1.00 0.00 C ATOM 593 CG TYR A 56 3.489 -3.933 -3.030 1.00 0.00 C ATOM 594 CD1 TYR A 56 2.215 -4.422 -2.735 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.986 -4.162 -4.315 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.472 -5.110 -3.676 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.241 -4.841 -5.262 1.00 0.00 C ATOM 598 CZ TYR A 56 1.984 -5.312 -4.936 1.00 0.00 C ATOM 599 OH TYR A 56 1.231 -5.976 -5.883 1.00 0.00 O ATOM 0 H TYR A 56 5.336 -2.106 -0.068 1.00 0.00 H new ATOM 0 HA TYR A 56 4.626 -4.767 -0.576 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.588 -2.562 -1.376 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.915 -2.410 -2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.801 -4.259 -1.751 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.971 -3.802 -4.574 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.492 -5.488 -3.422 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.640 -5.002 -6.252 1.00 0.00 H new ATOM 0 HH TYR A 56 1.736 -6.035 -6.721 1.00 0.00 H new ATOM 609 N GLU A 57 7.276 -3.815 -2.327 1.00 0.00 N ATOM 610 CA GLU A 57 8.433 -4.306 -3.103 1.00 0.00 C ATOM 611 C GLU A 57 9.363 -5.187 -2.217 1.00 0.00 C ATOM 612 O GLU A 57 9.730 -6.285 -2.628 1.00 0.00 O ATOM 613 CB GLU A 57 9.220 -3.155 -3.804 1.00 0.00 C ATOM 614 CG GLU A 57 9.885 -2.149 -2.853 1.00 0.00 C ATOM 615 CD GLU A 57 10.828 -1.147 -3.546 1.00 0.00 C ATOM 616 OE1 GLU A 57 11.976 -1.530 -3.892 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.441 0.031 -3.726 1.00 0.00 O ATOM 0 H GLU A 57 7.246 -2.801 -2.222 1.00 0.00 H new ATOM 0 HA GLU A 57 8.038 -4.932 -3.903 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.989 -3.595 -4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 57 8.537 -2.615 -4.460 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.107 -1.594 -2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.449 -2.698 -2.099 1.00 0.00 H new ATOM 624 N GLU A 58 9.693 -4.724 -0.987 1.00 0.00 N ATOM 625 CA GLU A 58 10.571 -5.468 -0.044 1.00 0.00 C ATOM 626 C GLU A 58 10.019 -6.876 0.272 1.00 0.00 C ATOM 627 O GLU A 58 10.782 -7.860 0.260 1.00 0.00 O ATOM 628 CB GLU A 58 10.784 -4.671 1.282 1.00 0.00 C ATOM 629 CG GLU A 58 11.622 -3.378 1.150 1.00 0.00 C ATOM 630 CD GLU A 58 13.117 -3.607 0.880 1.00 0.00 C ATOM 631 OE1 GLU A 58 13.504 -3.824 -0.286 1.00 0.00 O ATOM 632 OE2 GLU A 58 13.922 -3.538 1.832 1.00 0.00 O ATOM 0 H GLU A 58 9.362 -3.831 -0.620 1.00 0.00 H new ATOM 0 HA GLU A 58 11.533 -5.586 -0.542 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.808 -4.411 1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.269 -5.326 2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.209 -2.774 0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.517 -2.798 2.067 1.00 0.00 H new ATOM 639 N ALA A 59 8.698 -6.960 0.554 1.00 0.00 N ATOM 640 CA ALA A 59 8.006 -8.217 0.919 1.00 0.00 C ATOM 641 C ALA A 59 8.151 -9.315 -0.152 1.00 0.00 C ATOM 642 O ALA A 59 8.461 -10.470 0.170 1.00 0.00 O ATOM 643 CB ALA A 59 6.511 -7.924 1.187 1.00 0.00 C ATOM 0 H ALA A 59 8.078 -6.150 0.534 1.00 0.00 H new ATOM 0 HA ALA A 59 8.482 -8.600 1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.001 -8.849 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.421 -7.209 2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.055 -7.506 0.289 1.00 0.00 H new ATOM 756 N LEU A 67 7.742 -0.766 -8.525 1.00 0.00 N ATOM 757 CA LEU A 67 6.671 -0.867 -9.521 1.00 0.00 C ATOM 758 C LEU A 67 5.717 0.336 -9.329 1.00 0.00 C ATOM 759 O LEU A 67 5.736 0.975 -8.271 1.00 0.00 O ATOM 760 CB LEU A 67 5.937 -2.275 -9.438 1.00 0.00 C ATOM 761 CG LEU A 67 5.860 -3.040 -8.054 1.00 0.00 C ATOM 762 CD1 LEU A 67 7.213 -3.609 -7.583 1.00 0.00 C ATOM 763 CD2 LEU A 67 5.229 -2.167 -6.974 1.00 0.00 C ATOM 0 HA LEU A 67 7.081 -0.821 -10.530 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.915 -2.130 -9.787 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.426 -2.939 -10.150 1.00 0.00 H new ATOM 0 HG LEU A 67 5.216 -3.902 -8.229 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.081 -4.119 -6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 67 7.588 -4.316 -8.323 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.928 -2.795 -7.464 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.190 -2.720 -6.036 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.827 -1.266 -6.839 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.218 -1.890 -7.274 1.00 0.00 H new ATOM 775 N SER A 68 4.923 0.662 -10.357 1.00 0.00 N ATOM 776 CA SER A 68 4.049 1.854 -10.336 1.00 0.00 C ATOM 777 C SER A 68 2.797 1.602 -9.475 1.00 0.00 C ATOM 778 O SER A 68 2.291 0.484 -9.440 1.00 0.00 O ATOM 779 CB SER A 68 3.653 2.234 -11.774 1.00 0.00 C ATOM 780 OG SER A 68 4.799 2.410 -12.593 1.00 0.00 O ATOM 0 H SER A 68 4.864 0.119 -11.218 1.00 0.00 H new ATOM 0 HA SER A 68 4.598 2.683 -9.889 1.00 0.00 H new ATOM 0 HB2 SER A 68 3.017 1.456 -12.196 1.00 0.00 H new ATOM 0 HB3 SER A 68 3.067 3.153 -11.762 1.00 0.00 H new ATOM 0 HG SER A 68 4.519 2.649 -13.501 1.00 0.00 H new ATOM 786 N PHE A 69 2.326 2.644 -8.767 1.00 0.00 N ATOM 787 CA PHE A 69 1.121 2.581 -7.905 1.00 0.00 C ATOM 788 C PHE A 69 0.077 3.595 -8.392 1.00 0.00 C ATOM 789 O PHE A 69 0.381 4.785 -8.557 1.00 0.00 O ATOM 790 CB PHE A 69 1.470 2.864 -6.415 1.00 0.00 C ATOM 791 CG PHE A 69 2.273 1.756 -5.726 1.00 0.00 C ATOM 792 CD1 PHE A 69 3.627 1.596 -5.986 1.00 0.00 C ATOM 793 CD2 PHE A 69 1.679 0.885 -4.812 1.00 0.00 C ATOM 794 CE1 PHE A 69 4.357 0.611 -5.360 1.00 0.00 C ATOM 795 CE2 PHE A 69 2.418 -0.106 -4.189 1.00 0.00 C ATOM 796 CZ PHE A 69 3.753 -0.240 -4.464 1.00 0.00 C ATOM 0 H PHE A 69 2.770 3.562 -8.774 1.00 0.00 H new ATOM 0 HA PHE A 69 0.714 1.572 -7.972 1.00 0.00 H new ATOM 0 HB2 PHE A 69 2.036 3.794 -6.358 1.00 0.00 H new ATOM 0 HB3 PHE A 69 0.544 3.021 -5.862 1.00 0.00 H new ATOM 0 HD1 PHE A 69 4.115 2.254 -6.690 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.627 0.985 -4.587 1.00 0.00 H new ATOM 0 HE1 PHE A 69 5.410 0.506 -5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.942 -0.774 -3.486 1.00 0.00 H new ATOM 0 HZ PHE A 69 4.330 -1.013 -3.978 1.00 0.00 H new ATOM 806 N PHE A 70 -1.144 3.099 -8.648 1.00 0.00 N ATOM 807 CA PHE A 70 -2.298 3.912 -9.067 1.00 0.00 C ATOM 808 C PHE A 70 -3.488 3.675 -8.113 1.00 0.00 C ATOM 809 O PHE A 70 -3.810 2.534 -7.777 1.00 0.00 O ATOM 810 CB PHE A 70 -2.697 3.586 -10.540 1.00 0.00 C ATOM 811 CG PHE A 70 -1.753 4.164 -11.605 1.00 0.00 C ATOM 812 CD1 PHE A 70 -0.463 3.659 -11.783 1.00 0.00 C ATOM 813 CD2 PHE A 70 -2.159 5.213 -12.434 1.00 0.00 C ATOM 814 CE1 PHE A 70 0.383 4.180 -12.745 1.00 0.00 C ATOM 815 CE2 PHE A 70 -1.310 5.731 -13.396 1.00 0.00 C ATOM 816 CZ PHE A 70 -0.042 5.216 -13.552 1.00 0.00 C ATOM 0 H PHE A 70 -1.361 2.106 -8.568 1.00 0.00 H new ATOM 0 HA PHE A 70 -2.018 4.964 -9.019 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -2.738 2.503 -10.660 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -3.703 3.965 -10.722 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -0.120 2.847 -11.158 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -3.151 5.626 -12.322 1.00 0.00 H new ATOM 0 HE1 PHE A 70 1.377 3.776 -12.865 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -1.643 6.542 -14.027 1.00 0.00 H new ATOM 0 HZ PHE A 70 0.618 5.622 -14.304 1.00 0.00 H new ATOM 826 N PHE A 71 -4.110 4.777 -7.679 1.00 0.00 N ATOM 827 CA PHE A 71 -5.338 4.769 -6.859 1.00 0.00 C ATOM 828 C PHE A 71 -6.408 5.607 -7.574 1.00 0.00 C ATOM 829 O PHE A 71 -6.241 6.817 -7.713 1.00 0.00 O ATOM 830 CB PHE A 71 -5.058 5.320 -5.429 1.00 0.00 C ATOM 831 CG PHE A 71 -6.311 5.438 -4.555 1.00 0.00 C ATOM 832 CD1 PHE A 71 -6.927 4.300 -4.037 1.00 0.00 C ATOM 833 CD2 PHE A 71 -6.892 6.679 -4.286 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.074 4.401 -3.275 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.045 6.779 -3.529 1.00 0.00 C ATOM 836 CZ PHE A 71 -8.636 5.638 -3.025 1.00 0.00 C ATOM 0 H PHE A 71 -3.773 5.717 -7.888 1.00 0.00 H new ATOM 0 HA PHE A 71 -5.694 3.745 -6.743 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -4.340 4.667 -4.932 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -4.591 6.301 -5.513 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -6.502 3.327 -4.234 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -6.433 7.576 -4.676 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -8.533 3.510 -2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -8.482 7.747 -3.333 1.00 0.00 H new ATOM 0 HZ PHE A 71 -9.538 5.712 -2.435 1.00 0.00 H new ATOM 846 N ASP A 72 -7.503 4.948 -8.015 1.00 0.00 N ATOM 847 CA ASP A 72 -8.605 5.570 -8.801 1.00 0.00 C ATOM 848 C ASP A 72 -8.072 6.204 -10.125 1.00 0.00 C ATOM 849 O ASP A 72 -8.658 7.131 -10.689 1.00 0.00 O ATOM 850 CB ASP A 72 -9.390 6.585 -7.900 1.00 0.00 C ATOM 851 CG ASP A 72 -10.689 7.132 -8.531 1.00 0.00 C ATOM 852 OD1 ASP A 72 -11.597 6.321 -8.829 1.00 0.00 O ATOM 853 OD2 ASP A 72 -10.800 8.362 -8.744 1.00 0.00 O ATOM 0 H ASP A 72 -7.653 3.955 -7.835 1.00 0.00 H new ATOM 0 HA ASP A 72 -9.310 4.798 -9.110 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -9.637 6.098 -6.957 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -8.735 7.424 -7.664 1.00 0.00 H new ATOM 858 N GLY A 73 -6.963 5.634 -10.630 1.00 0.00 N ATOM 859 CA GLY A 73 -6.290 6.123 -11.845 1.00 0.00 C ATOM 860 C GLY A 73 -5.268 7.234 -11.582 1.00 0.00 C ATOM 861 O GLY A 73 -4.532 7.629 -12.495 1.00 0.00 O ATOM 0 H GLY A 73 -6.510 4.824 -10.208 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.787 5.287 -12.332 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -7.042 6.492 -12.542 1.00 0.00 H new ATOM 865 N THR A 74 -5.229 7.740 -10.338 1.00 0.00 N ATOM 866 CA THR A 74 -4.249 8.752 -9.912 1.00 0.00 C ATOM 867 C THR A 74 -2.862 8.113 -9.746 1.00 0.00 C ATOM 868 O THR A 74 -2.696 7.167 -8.963 1.00 0.00 O ATOM 869 CB THR A 74 -4.704 9.430 -8.572 1.00 0.00 C ATOM 870 OG1 THR A 74 -5.974 10.079 -8.767 1.00 0.00 O ATOM 871 CG2 THR A 74 -3.686 10.451 -8.018 1.00 0.00 C ATOM 0 H THR A 74 -5.875 7.459 -9.601 1.00 0.00 H new ATOM 0 HA THR A 74 -4.188 9.521 -10.682 1.00 0.00 H new ATOM 0 HB THR A 74 -4.782 8.633 -7.833 1.00 0.00 H new ATOM 0 HG1 THR A 74 -6.258 10.501 -7.929 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.068 10.879 -7.091 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.738 9.950 -7.823 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.533 11.245 -8.748 1.00 0.00 H new ATOM 879 N LYS A 75 -1.894 8.619 -10.527 1.00 0.00 N ATOM 880 CA LYS A 75 -0.484 8.254 -10.363 1.00 0.00 C ATOM 881 C LYS A 75 0.015 8.832 -9.022 1.00 0.00 C ATOM 882 O LYS A 75 0.067 10.058 -8.839 1.00 0.00 O ATOM 883 CB LYS A 75 0.397 8.744 -11.546 1.00 0.00 C ATOM 884 CG LYS A 75 1.921 8.505 -11.358 1.00 0.00 C ATOM 885 CD LYS A 75 2.295 7.018 -11.116 1.00 0.00 C ATOM 886 CE LYS A 75 3.789 6.827 -10.802 1.00 0.00 C ATOM 887 NZ LYS A 75 4.664 7.323 -11.901 1.00 0.00 N ATOM 0 H LYS A 75 -2.067 9.285 -11.280 1.00 0.00 H new ATOM 0 HA LYS A 75 -0.401 7.167 -10.358 1.00 0.00 H new ATOM 0 HB2 LYS A 75 0.073 8.240 -12.457 1.00 0.00 H new ATOM 0 HB3 LYS A 75 0.225 9.810 -11.693 1.00 0.00 H new ATOM 0 HG2 LYS A 75 2.448 8.863 -12.242 1.00 0.00 H new ATOM 0 HG3 LYS A 75 2.272 9.100 -10.515 1.00 0.00 H new ATOM 0 HD2 LYS A 75 1.701 6.628 -10.290 1.00 0.00 H new ATOM 0 HD3 LYS A 75 2.035 6.434 -11.999 1.00 0.00 H new ATOM 0 HE2 LYS A 75 4.034 7.353 -9.879 1.00 0.00 H new ATOM 0 HE3 LYS A 75 3.990 5.770 -10.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 5.659 7.128 -11.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 4.415 6.840 -12.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 4.530 8.348 -12.015 1.00 0.00 H new ATOM 901 N LEU A 76 0.334 7.922 -8.095 1.00 0.00 N ATOM 902 CA LEU A 76 0.831 8.265 -6.759 1.00 0.00 C ATOM 903 C LEU A 76 2.343 8.542 -6.877 1.00 0.00 C ATOM 904 O LEU A 76 3.102 7.651 -7.286 1.00 0.00 O ATOM 905 CB LEU A 76 0.528 7.094 -5.773 1.00 0.00 C ATOM 906 CG LEU A 76 -0.932 6.531 -5.826 1.00 0.00 C ATOM 907 CD1 LEU A 76 -1.147 5.412 -4.788 1.00 0.00 C ATOM 908 CD2 LEU A 76 -1.978 7.661 -5.670 1.00 0.00 C ATOM 0 H LEU A 76 0.253 6.918 -8.253 1.00 0.00 H new ATOM 0 HA LEU A 76 0.337 9.153 -6.366 1.00 0.00 H new ATOM 0 HB2 LEU A 76 1.221 6.279 -5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 76 0.731 7.435 -4.758 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.075 6.087 -6.811 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -2.172 5.046 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -0.456 4.593 -4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -0.966 5.804 -3.787 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -2.981 7.236 -5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -1.834 8.160 -4.712 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -1.856 8.383 -6.477 1.00 0.00 H new ATOM 920 N SER A 77 2.757 9.784 -6.582 1.00 0.00 N ATOM 921 CA SER A 77 4.164 10.230 -6.701 1.00 0.00 C ATOM 922 C SER A 77 5.036 9.634 -5.571 1.00 0.00 C ATOM 923 O SER A 77 6.229 9.355 -5.769 1.00 0.00 O ATOM 924 CB SER A 77 4.219 11.779 -6.656 1.00 0.00 C ATOM 925 OG SER A 77 3.361 12.349 -7.629 1.00 0.00 O ATOM 0 H SER A 77 2.126 10.515 -6.252 1.00 0.00 H new ATOM 0 HA SER A 77 4.561 9.876 -7.652 1.00 0.00 H new ATOM 0 HB2 SER A 77 3.931 12.127 -5.664 1.00 0.00 H new ATOM 0 HB3 SER A 77 5.242 12.115 -6.827 1.00 0.00 H new ATOM 0 HG SER A 77 3.413 13.326 -7.579 1.00 0.00 H new ATOM 931 N GLY A 78 4.413 9.426 -4.400 1.00 0.00 N ATOM 932 CA GLY A 78 5.089 8.940 -3.204 1.00 0.00 C ATOM 933 C GLY A 78 4.751 9.772 -1.969 1.00 0.00 C ATOM 934 O GLY A 78 4.370 9.222 -0.934 1.00 0.00 O ATOM 0 H GLY A 78 3.416 9.595 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 78 4.809 7.902 -3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 78 6.167 8.956 -3.367 1.00 0.00 H new ATOM 938 N ARG A 79 4.849 11.110 -2.105 1.00 0.00 N ATOM 939 CA ARG A 79 4.783 12.063 -0.960 1.00 0.00 C ATOM 940 C ARG A 79 3.350 12.477 -0.584 1.00 0.00 C ATOM 941 O ARG A 79 3.173 13.386 0.244 1.00 0.00 O ATOM 942 CB ARG A 79 5.652 13.319 -1.253 1.00 0.00 C ATOM 943 CG ARG A 79 7.157 13.030 -1.415 1.00 0.00 C ATOM 944 CD ARG A 79 8.017 14.307 -1.450 1.00 0.00 C ATOM 945 NE ARG A 79 7.849 15.115 -0.221 1.00 0.00 N ATOM 946 CZ ARG A 79 8.743 15.236 0.774 1.00 0.00 C ATOM 947 NH1 ARG A 79 9.941 14.676 0.695 1.00 0.00 N ATOM 948 NH2 ARG A 79 8.430 15.941 1.847 1.00 0.00 N ATOM 0 H ARG A 79 4.976 11.568 -3.008 1.00 0.00 H new ATOM 0 HA ARG A 79 5.182 11.532 -0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 79 5.286 13.794 -2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 79 5.517 14.036 -0.443 1.00 0.00 H new ATOM 0 HG2 ARG A 79 7.490 12.397 -0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 79 7.316 12.467 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 79 9.066 14.036 -1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 79 7.744 14.906 -2.319 1.00 0.00 H new ATOM 0 HE ARG A 79 6.973 15.627 -0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 79 10.200 14.140 -0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 79 10.605 14.781 1.463 1.00 0.00 H new ATOM 0 HH21 ARG A 79 7.516 16.388 1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 79 9.103 16.038 2.607 1.00 0.00 H new ATOM 962 N GLU A 80 2.331 11.815 -1.157 1.00 0.00 N ATOM 963 CA GLU A 80 0.966 11.933 -0.652 1.00 0.00 C ATOM 964 C GLU A 80 0.810 10.938 0.484 1.00 0.00 C ATOM 965 O GLU A 80 1.422 9.879 0.482 1.00 0.00 O ATOM 966 CB GLU A 80 -0.114 11.677 -1.749 1.00 0.00 C ATOM 967 CG GLU A 80 0.122 10.463 -2.682 1.00 0.00 C ATOM 968 CD GLU A 80 0.815 10.853 -3.994 1.00 0.00 C ATOM 969 OE1 GLU A 80 2.046 11.004 -3.994 1.00 0.00 O ATOM 970 OE2 GLU A 80 0.125 11.058 -5.015 1.00 0.00 O ATOM 0 H GLU A 80 2.432 11.199 -1.964 1.00 0.00 H new ATOM 0 HA GLU A 80 0.807 12.956 -0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -1.077 11.546 -1.255 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -0.192 12.572 -2.367 1.00 0.00 H new ATOM 0 HG2 GLU A 80 0.729 9.722 -2.161 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -0.834 9.991 -2.907 1.00 0.00 H new ATOM 977 N LEU A 81 -0.006 11.309 1.444 1.00 0.00 N ATOM 978 CA LEU A 81 -0.388 10.471 2.574 1.00 0.00 C ATOM 979 C LEU A 81 -1.726 9.771 2.238 1.00 0.00 C ATOM 980 O LEU A 81 -2.425 10.208 1.310 1.00 0.00 O ATOM 981 CB LEU A 81 -0.504 11.384 3.834 1.00 0.00 C ATOM 982 CG LEU A 81 0.686 12.389 4.083 1.00 0.00 C ATOM 983 CD1 LEU A 81 0.540 13.150 5.411 1.00 0.00 C ATOM 984 CD2 LEU A 81 2.060 11.698 4.017 1.00 0.00 C ATOM 0 H LEU A 81 -0.440 12.232 1.467 1.00 0.00 H new ATOM 0 HA LEU A 81 0.353 9.697 2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -1.426 11.959 3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -0.601 10.745 4.712 1.00 0.00 H new ATOM 0 HG LEU A 81 0.633 13.113 3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 81 1.384 13.829 5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -0.388 13.722 5.403 1.00 0.00 H new ATOM 0 HD13 LEU A 81 0.521 12.439 6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 81 2.846 12.432 4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 81 2.112 10.919 4.778 1.00 0.00 H new ATOM 0 HD23 LEU A 81 2.196 11.253 3.032 1.00 0.00 H new ATOM 996 N PRO A 82 -2.118 8.668 2.946 1.00 0.00 N ATOM 997 CA PRO A 82 -3.444 8.039 2.727 1.00 0.00 C ATOM 998 C PRO A 82 -4.583 8.989 3.169 1.00 0.00 C ATOM 999 O PRO A 82 -5.667 8.997 2.581 1.00 0.00 O ATOM 1000 CB PRO A 82 -3.362 6.744 3.573 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.385 7.080 4.656 1.00 0.00 C ATOM 1002 CD PRO A 82 -1.335 7.940 3.986 1.00 0.00 C ATOM 0 HA PRO A 82 -3.669 7.824 1.682 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.335 6.473 3.983 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.021 5.898 2.976 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -2.870 7.615 5.473 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -1.944 6.179 5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -0.864 8.625 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -0.540 7.338 3.546 1.00 0.00 H new ATOM 1010 N ALA A 83 -4.272 9.824 4.179 1.00 0.00 N ATOM 1011 CA ALA A 83 -5.142 10.915 4.643 1.00 0.00 C ATOM 1012 C ALA A 83 -5.355 11.972 3.525 1.00 0.00 C ATOM 1013 O ALA A 83 -6.444 12.537 3.393 1.00 0.00 O ATOM 1014 CB ALA A 83 -4.537 11.551 5.904 1.00 0.00 C ATOM 0 H ALA A 83 -3.398 9.757 4.700 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.122 10.508 4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.181 12.360 6.249 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -4.451 10.797 6.686 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -3.549 11.948 5.673 1.00 0.00 H new ATOM 1020 N ASP A 84 -4.298 12.203 2.715 1.00 0.00 N ATOM 1021 CA ASP A 84 -4.308 13.179 1.590 1.00 0.00 C ATOM 1022 C ASP A 84 -5.216 12.709 0.428 1.00 0.00 C ATOM 1023 O ASP A 84 -6.055 13.475 -0.065 1.00 0.00 O ATOM 1024 CB ASP A 84 -2.858 13.406 1.072 1.00 0.00 C ATOM 1025 CG ASP A 84 -2.773 14.306 -0.181 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -2.844 15.543 -0.042 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -2.631 13.778 -1.307 1.00 0.00 O ATOM 0 H ASP A 84 -3.407 11.718 2.820 1.00 0.00 H new ATOM 0 HA ASP A 84 -4.714 14.117 1.969 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -2.264 13.853 1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -2.409 12.439 0.844 1.00 0.00 H new ATOM 1032 N LEU A 85 -5.036 11.439 0.015 1.00 0.00 N ATOM 1033 CA LEU A 85 -5.771 10.838 -1.127 1.00 0.00 C ATOM 1034 C LEU A 85 -7.252 10.580 -0.771 1.00 0.00 C ATOM 1035 O LEU A 85 -8.094 10.446 -1.667 1.00 0.00 O ATOM 1036 CB LEU A 85 -5.098 9.504 -1.545 1.00 0.00 C ATOM 1037 CG LEU A 85 -3.652 9.609 -2.127 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.015 8.216 -2.266 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -3.629 10.364 -3.486 1.00 0.00 C ATOM 0 H LEU A 85 -4.379 10.798 0.460 1.00 0.00 H new ATOM 0 HA LEU A 85 -5.737 11.545 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -5.069 8.848 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -5.731 9.020 -2.288 1.00 0.00 H new ATOM 0 HG LEU A 85 -3.059 10.190 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.009 8.315 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.965 7.739 -1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.619 7.605 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.605 10.415 -3.857 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.250 9.833 -4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.016 11.374 -3.348 1.00 0.00 H new ATOM 1051 N GLY A 86 -7.546 10.505 0.542 1.00 0.00 N ATOM 1052 CA GLY A 86 -8.890 10.188 1.038 1.00 0.00 C ATOM 1053 C GLY A 86 -9.079 8.697 1.296 1.00 0.00 C ATOM 1054 O GLY A 86 -10.212 8.225 1.433 1.00 0.00 O ATOM 0 H GLY A 86 -6.860 10.662 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -9.073 10.739 1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -9.631 10.525 0.313 1.00 0.00 H new ATOM 1058 N MET A 87 -7.956 7.958 1.359 1.00 0.00 N ATOM 1059 CA MET A 87 -7.953 6.514 1.646 1.00 0.00 C ATOM 1060 C MET A 87 -8.183 6.253 3.142 1.00 0.00 C ATOM 1061 O MET A 87 -7.945 7.124 3.990 1.00 0.00 O ATOM 1062 CB MET A 87 -6.632 5.850 1.179 1.00 0.00 C ATOM 1063 CG MET A 87 -6.341 6.016 -0.316 1.00 0.00 C ATOM 1064 SD MET A 87 -5.043 4.919 -0.921 1.00 0.00 S ATOM 1065 CE MET A 87 -3.657 5.397 0.092 1.00 0.00 C ATOM 0 H MET A 87 -7.025 8.347 1.212 1.00 0.00 H new ATOM 0 HA MET A 87 -8.774 6.066 1.086 1.00 0.00 H new ATOM 0 HB2 MET A 87 -5.804 6.273 1.748 1.00 0.00 H new ATOM 0 HB3 MET A 87 -6.670 4.786 1.415 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.255 5.830 -0.879 1.00 0.00 H new ATOM 0 HG3 MET A 87 -6.052 7.049 -0.510 1.00 0.00 H new ATOM 0 HE1 MET A 87 -2.762 4.876 -0.247 1.00 0.00 H new ATOM 0 HE2 MET A 87 -3.502 6.473 0.012 1.00 0.00 H new ATOM 0 HE3 MET A 87 -3.858 5.135 1.131 1.00 0.00 H new ATOM 1075 N GLU A 88 -8.605 5.026 3.433 1.00 0.00 N ATOM 1076 CA GLU A 88 -9.083 4.598 4.752 1.00 0.00 C ATOM 1077 C GLU A 88 -9.011 3.056 4.808 1.00 0.00 C ATOM 1078 O GLU A 88 -8.851 2.421 3.758 1.00 0.00 O ATOM 1079 CB GLU A 88 -10.535 5.128 4.946 1.00 0.00 C ATOM 1080 CG GLU A 88 -11.095 5.032 6.372 1.00 0.00 C ATOM 1081 CD GLU A 88 -12.513 5.614 6.497 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -12.656 6.859 6.549 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -13.492 4.837 6.541 1.00 0.00 O ATOM 0 H GLU A 88 -8.626 4.277 2.740 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.471 4.999 5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -10.566 6.172 4.633 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.196 4.575 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -11.108 3.987 6.683 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -10.429 5.560 7.055 1.00 0.00 H new ATOM 1090 N SER A 89 -9.139 2.460 6.008 1.00 0.00 N ATOM 1091 CA SER A 89 -9.006 0.998 6.186 1.00 0.00 C ATOM 1092 C SER A 89 -10.087 0.248 5.359 1.00 0.00 C ATOM 1093 O SER A 89 -11.275 0.262 5.712 1.00 0.00 O ATOM 1094 CB SER A 89 -9.085 0.626 7.686 1.00 0.00 C ATOM 1095 OG SER A 89 -8.107 1.321 8.444 1.00 0.00 O ATOM 0 H SER A 89 -9.335 2.967 6.871 1.00 0.00 H new ATOM 0 HA SER A 89 -8.029 0.688 5.816 1.00 0.00 H new ATOM 0 HB2 SER A 89 -10.078 0.860 8.069 1.00 0.00 H new ATOM 0 HB3 SER A 89 -8.943 -0.448 7.804 1.00 0.00 H new ATOM 0 HG SER A 89 -8.183 1.067 9.387 1.00 0.00 H new ATOM 1101 N GLY A 90 -9.652 -0.377 4.243 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.546 -1.060 3.302 1.00 0.00 C ATOM 1103 C GLY A 90 -10.213 -0.772 1.836 1.00 0.00 C ATOM 1104 O GLY A 90 -10.452 -1.625 0.973 1.00 0.00 O ATOM 0 H GLY A 90 -8.669 -0.418 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -10.493 -2.135 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -11.574 -0.755 3.501 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.713 0.457 1.553 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.385 0.923 0.172 1.00 0.00 C ATOM 1110 C ASP A 91 -8.459 -0.020 -0.624 1.00 0.00 C ATOM 1111 O ASP A 91 -7.840 -0.937 -0.072 1.00 0.00 O ATOM 1112 CB ASP A 91 -8.797 2.365 0.204 1.00 0.00 C ATOM 1113 CG ASP A 91 -9.886 3.443 0.332 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -10.290 3.772 1.459 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.364 3.940 -0.708 1.00 0.00 O ATOM 0 H ASP A 91 -9.524 1.156 2.271 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.334 0.920 -0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -8.104 2.453 1.041 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.223 2.540 -0.706 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.313 0.289 -1.930 1.00 0.00 N ATOM 1121 CA LEU A 92 -7.681 -0.589 -2.914 1.00 0.00 C ATOM 1122 C LEU A 92 -6.674 0.240 -3.720 1.00 0.00 C ATOM 1123 O LEU A 92 -7.047 1.132 -4.483 1.00 0.00 O ATOM 1124 CB LEU A 92 -8.744 -1.228 -3.856 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.195 -2.072 -5.063 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.324 -3.264 -4.597 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.348 -2.547 -5.980 1.00 0.00 C ATOM 0 H LEU A 92 -8.639 1.170 -2.327 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.170 -1.405 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.389 -1.870 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.370 -0.430 -4.255 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.548 -1.415 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -6.968 -3.816 -5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.471 -2.892 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -7.919 -3.924 -3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -8.940 -3.128 -6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.037 -3.167 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -9.880 -1.681 -6.374 1.00 0.00 H new ATOM 1139 N ILE A 93 -5.404 -0.035 -3.477 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.290 0.510 -4.258 1.00 0.00 C ATOM 1141 C ILE A 93 -3.915 -0.531 -5.317 1.00 0.00 C ATOM 1142 O ILE A 93 -4.057 -1.739 -5.085 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.073 0.868 -3.335 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -3.552 1.782 -2.159 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -1.932 1.547 -4.144 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.499 2.076 -1.118 1.00 0.00 C ATOM 0 H ILE A 93 -5.106 -0.652 -2.721 1.00 0.00 H new ATOM 0 HA ILE A 93 -4.584 1.440 -4.744 1.00 0.00 H new ATOM 0 HB ILE A 93 -2.668 -0.055 -2.919 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -3.908 2.726 -2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.403 1.307 -1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.103 1.783 -3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -1.587 0.870 -4.925 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -2.305 2.465 -4.598 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.922 2.716 -0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.158 1.142 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -1.656 2.583 -1.587 1.00 0.00 H new ATOM 1158 N GLU A 94 -3.450 -0.080 -6.484 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.205 -0.940 -7.646 1.00 0.00 C ATOM 1160 C GLU A 94 -1.746 -0.765 -8.079 1.00 0.00 C ATOM 1161 O GLU A 94 -1.106 0.227 -7.719 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.195 -0.578 -8.778 1.00 0.00 C ATOM 1163 CG GLU A 94 -5.678 -0.777 -8.389 1.00 0.00 C ATOM 1164 CD GLU A 94 -6.658 -0.258 -9.447 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -6.696 -0.833 -10.556 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -7.377 0.733 -9.188 1.00 0.00 O ATOM 0 H GLU A 94 -3.231 0.902 -6.652 1.00 0.00 H new ATOM 0 HA GLU A 94 -3.368 -1.989 -7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.040 0.462 -9.067 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -3.972 -1.188 -9.653 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -5.863 -1.838 -8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -5.870 -0.267 -7.445 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.232 -1.719 -8.862 1.00 0.00 N ATOM 1174 CA VAL A 95 0.202 -1.834 -9.182 1.00 0.00 C ATOM 1175 C VAL A 95 0.393 -2.226 -10.658 1.00 0.00 C ATOM 1176 O VAL A 95 -0.211 -3.185 -11.146 1.00 0.00 O ATOM 1177 CB VAL A 95 0.934 -2.871 -8.229 1.00 0.00 C ATOM 1178 CG1 VAL A 95 2.286 -3.375 -8.798 1.00 0.00 C ATOM 1179 CG2 VAL A 95 1.125 -2.274 -6.813 1.00 0.00 C ATOM 0 H VAL A 95 -1.803 -2.443 -9.298 1.00 0.00 H new ATOM 0 HA VAL A 95 0.658 -0.858 -9.016 1.00 0.00 H new ATOM 0 HB VAL A 95 0.282 -3.742 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.735 -4.080 -8.099 1.00 0.00 H new ATOM 0 HG12 VAL A 95 2.116 -3.870 -9.754 1.00 0.00 H new ATOM 0 HG13 VAL A 95 2.958 -2.529 -8.942 1.00 0.00 H new ATOM 0 HG21 VAL A 95 1.629 -3.001 -6.176 1.00 0.00 H new ATOM 0 HG22 VAL A 95 1.729 -1.369 -6.878 1.00 0.00 H new ATOM 0 HG23 VAL A 95 0.152 -2.031 -6.386 1.00 0.00 H new ATOM 1189 N TRP A 96 1.220 -1.447 -11.357 1.00 0.00 N ATOM 1190 CA TRP A 96 1.691 -1.737 -12.708 1.00 0.00 C ATOM 1191 C TRP A 96 3.161 -2.178 -12.605 1.00 0.00 C ATOM 1192 O TRP A 96 4.061 -1.341 -12.461 1.00 0.00 O ATOM 1193 CB TRP A 96 1.542 -0.475 -13.590 1.00 0.00 C ATOM 1194 CG TRP A 96 0.109 -0.084 -13.878 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -0.787 0.480 -13.012 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -0.583 -0.225 -15.127 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -1.978 0.708 -13.650 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -1.881 0.281 -14.946 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -0.222 -0.723 -16.382 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -2.825 0.295 -15.970 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -1.157 -0.709 -17.398 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -2.444 -0.198 -17.190 1.00 0.00 C ATOM 0 H TRP A 96 1.590 -0.572 -10.986 1.00 0.00 H new ATOM 0 HA TRP A 96 1.105 -2.532 -13.169 1.00 0.00 H new ATOM 0 HB2 TRP A 96 2.042 0.359 -13.098 1.00 0.00 H new ATOM 0 HB3 TRP A 96 2.058 -0.643 -14.535 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -0.585 0.712 -11.977 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -2.805 1.129 -13.226 1.00 0.00 H new ATOM 0 HE3 TRP A 96 0.771 -1.112 -16.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -3.821 0.680 -15.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -0.891 -1.099 -18.370 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -3.150 -0.192 -18.007 1.00 0.00 H new