USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 542 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 14 THR OG1 : rot 180:sc= -0.25 USER MOD Set 1.2: A 42 ASN : amide:sc= 0.965 K(o=0.72,f=0.14) USER MOD Set 2.1: A 34 TYR OH : rot -126:sc= 1.18 USER MOD Set 2.2: A 36 SER OG : rot 66:sc= 2.53 USER MOD Set 3.1: A 29 HIS : no HE2:sc= 0.311 K(o=0.31,f=-6.3!) USER MOD Set 3.2: A 61 THR OG1 : rot 81:sc= 0 USER MOD Set 4.1: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 4.2: A 17 SER OG : rot 180:sc= 0.751 USER MOD Set 4.3: A 18 CYS SG : rot -117:sc= 0.864 USER MOD Set 4.4: A 21 LYS NZ :NH3+ -163:sc= 1.65! (180deg=-0.389!) USER MOD Single : A 13 MET CE :methyl -170:sc= -0.519 (180deg=-0.621) USER MOD Single : A 20 HIS : no HD1:sc= -0.977 K(o=-0.98,f=-0.37) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -120:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 27:sc= 0.0358 USER MOD Single : A 41 THR OG1 : rot -28:sc= 0.802 USER MOD Single : A 43 LYS NZ :NH3+ -178:sc= 0.871 (180deg=0.624) USER MOD Single : A 45 HIS : no HE2:sc= -1.55 K(o=-1.5,f=-2.9) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 0.379 K(o=0.38,f=-8.3!) USER MOD Single : A 64 SER OG : rot -29:sc= 0.309 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 -9.366 -1.180 -6.885 1.00 1.40 N ATOM 47 CA VAL A 5 -8.152 -0.589 -6.349 1.00 0.91 C ATOM 48 C VAL A 5 -8.517 0.281 -5.149 1.00 0.88 C ATOM 49 O VAL A 5 -9.459 1.077 -5.226 1.00 1.31 O ATOM 50 CB VAL A 5 -7.391 0.182 -7.448 1.00 1.31 C ATOM 51 CG1 VAL A 5 -8.224 1.262 -8.152 1.00 2.06 C ATOM 52 CG2 VAL A 5 -6.116 0.825 -6.888 1.00 2.99 C ATOM 0 HA VAL A 5 -7.470 -1.366 -6.003 1.00 0.91 H new ATOM 0 HB VAL A 5 -7.144 -0.571 -8.196 1.00 1.31 H new ATOM 0 HG11 VAL A 5 -7.615 1.755 -8.909 1.00 2.06 H new ATOM 0 HG12 VAL A 5 -9.090 0.801 -8.627 1.00 2.06 H new ATOM 0 HG13 VAL A 5 -8.559 1.997 -7.421 1.00 2.06 H new ATOM 0 HG21 VAL A 5 -5.599 1.362 -7.684 1.00 2.99 H new ATOM 0 HG22 VAL A 5 -6.379 1.522 -6.092 1.00 2.99 H new ATOM 0 HG23 VAL A 5 -5.462 0.049 -6.490 1.00 2.99 H new ATOM 62 N LEU A 6 -7.770 0.131 -4.052 1.00 0.69 N ATOM 63 CA LEU A 6 -7.767 1.068 -2.947 1.00 0.69 C ATOM 64 C LEU A 6 -6.471 1.861 -3.083 1.00 0.62 C ATOM 65 O LEU A 6 -5.476 1.327 -3.579 1.00 0.72 O ATOM 66 CB LEU A 6 -7.834 0.288 -1.625 1.00 0.82 C ATOM 67 CG LEU A 6 -7.675 1.157 -0.365 1.00 1.73 C ATOM 68 CD1 LEU A 6 -8.827 2.155 -0.191 1.00 2.94 C ATOM 69 CD2 LEU A 6 -7.597 0.282 0.892 1.00 2.27 C ATOM 0 H LEU A 6 -7.143 -0.661 -3.913 1.00 0.69 H new ATOM 0 HA LEU A 6 -8.623 1.743 -2.956 1.00 0.69 H new ATOM 0 HB2 LEU A 6 -8.790 -0.234 -1.573 1.00 0.82 H new ATOM 0 HB3 LEU A 6 -7.054 -0.474 -1.627 1.00 0.82 H new ATOM 0 HG LEU A 6 -6.749 1.716 -0.497 1.00 1.73 H new ATOM 0 HD11 LEU A 6 -8.666 2.743 0.713 1.00 2.94 H new ATOM 0 HD12 LEU A 6 -8.866 2.820 -1.054 1.00 2.94 H new ATOM 0 HD13 LEU A 6 -9.769 1.613 -0.108 1.00 2.94 H new ATOM 0 HD21 LEU A 6 -7.485 0.917 1.771 1.00 2.27 H new ATOM 0 HD22 LEU A 6 -8.510 -0.306 0.983 1.00 2.27 H new ATOM 0 HD23 LEU A 6 -6.740 -0.388 0.816 1.00 2.27 H new ATOM 81 N GLU A 7 -6.480 3.119 -2.643 1.00 0.67 N ATOM 82 CA GLU A 7 -5.266 3.873 -2.430 1.00 0.74 C ATOM 83 C GLU A 7 -5.173 4.220 -0.957 1.00 0.81 C ATOM 84 O GLU A 7 -6.192 4.356 -0.280 1.00 1.34 O ATOM 85 CB GLU A 7 -5.236 5.152 -3.262 1.00 0.83 C ATOM 86 CG GLU A 7 -5.446 4.922 -4.760 1.00 0.77 C ATOM 87 CD GLU A 7 -5.083 6.182 -5.522 1.00 1.27 C ATOM 88 OE1 GLU A 7 -5.405 7.287 -5.026 1.00 2.27 O ATOM 89 OE2 GLU A 7 -4.328 6.088 -6.514 1.00 2.12 O ATOM 0 H GLU A 7 -7.333 3.635 -2.427 1.00 0.67 H new ATOM 0 HA GLU A 7 -4.418 3.264 -2.742 1.00 0.74 H new ATOM 0 HB2 GLU A 7 -6.008 5.830 -2.897 1.00 0.83 H new ATOM 0 HB3 GLU A 7 -4.278 5.649 -3.112 1.00 0.83 H new ATOM 0 HG2 GLU A 7 -4.831 4.089 -5.100 1.00 0.77 H new ATOM 0 HG3 GLU A 7 -6.484 4.653 -4.955 1.00 0.77 H new ATOM 96 N LEU A 8 -3.943 4.358 -0.476 1.00 0.47 N ATOM 97 CA LEU A 8 -3.654 4.790 0.873 1.00 0.50 C ATOM 98 C LEU A 8 -2.439 5.708 0.779 1.00 0.46 C ATOM 99 O LEU A 8 -1.459 5.395 0.101 1.00 0.44 O ATOM 100 CB LEU A 8 -3.477 3.605 1.849 1.00 0.61 C ATOM 101 CG LEU A 8 -2.821 2.366 1.223 1.00 0.73 C ATOM 102 CD1 LEU A 8 -2.069 1.580 2.295 1.00 1.02 C ATOM 103 CD2 LEU A 8 -3.853 1.412 0.593 1.00 1.38 C ATOM 0 H LEU A 8 -3.107 4.167 -1.029 1.00 0.47 H new ATOM 0 HA LEU A 8 -4.493 5.338 1.302 1.00 0.50 H new ATOM 0 HB2 LEU A 8 -2.874 3.933 2.695 1.00 0.61 H new ATOM 0 HB3 LEU A 8 -4.454 3.325 2.243 1.00 0.61 H new ATOM 0 HG LEU A 8 -2.149 2.729 0.445 1.00 0.73 H new ATOM 0 HD11 LEU A 8 -1.606 0.702 1.845 1.00 1.02 H new ATOM 0 HD12 LEU A 8 -1.298 2.212 2.735 1.00 1.02 H new ATOM 0 HD13 LEU A 8 -2.766 1.264 3.071 1.00 1.02 H new ATOM 0 HD21 LEU A 8 -3.339 0.552 0.164 1.00 1.38 H new ATOM 0 HD22 LEU A 8 -4.550 1.073 1.359 1.00 1.38 H new ATOM 0 HD23 LEU A 8 -4.401 1.935 -0.191 1.00 1.38 H new ATOM 115 N VAL A 9 -2.553 6.879 1.403 1.00 0.48 N ATOM 116 CA VAL A 9 -1.515 7.884 1.462 1.00 0.47 C ATOM 117 C VAL A 9 -0.555 7.412 2.550 1.00 0.45 C ATOM 118 O VAL A 9 -0.859 7.511 3.737 1.00 0.56 O ATOM 119 CB VAL A 9 -2.107 9.283 1.714 1.00 0.60 C ATOM 120 CG1 VAL A 9 -1.021 10.350 1.534 1.00 0.83 C ATOM 121 CG2 VAL A 9 -3.252 9.587 0.738 1.00 1.02 C ATOM 0 H VAL A 9 -3.403 7.155 1.895 1.00 0.48 H new ATOM 0 HA VAL A 9 -0.981 7.992 0.518 1.00 0.47 H new ATOM 0 HB VAL A 9 -2.493 9.299 2.733 1.00 0.60 H new ATOM 0 HG11 VAL A 9 -1.447 11.337 1.714 1.00 0.83 H new ATOM 0 HG12 VAL A 9 -0.212 10.169 2.242 1.00 0.83 H new ATOM 0 HG13 VAL A 9 -0.630 10.303 0.518 1.00 0.83 H new ATOM 0 HG21 VAL A 9 -3.649 10.582 0.941 1.00 1.02 H new ATOM 0 HG22 VAL A 9 -2.878 9.548 -0.285 1.00 1.02 H new ATOM 0 HG23 VAL A 9 -4.043 8.848 0.864 1.00 1.02 H new ATOM 131 N VAL A 10 0.559 6.820 2.124 1.00 0.47 N ATOM 132 CA VAL A 10 1.573 6.206 2.951 1.00 0.46 C ATOM 133 C VAL A 10 2.496 7.308 3.470 1.00 0.44 C ATOM 134 O VAL A 10 3.593 7.517 2.951 1.00 0.53 O ATOM 135 CB VAL A 10 2.298 5.108 2.150 1.00 0.47 C ATOM 136 CG1 VAL A 10 1.411 3.861 2.046 1.00 0.65 C ATOM 137 CG2 VAL A 10 2.698 5.525 0.729 1.00 0.67 C ATOM 0 H VAL A 10 0.783 6.757 1.131 1.00 0.47 H new ATOM 0 HA VAL A 10 1.143 5.707 3.819 1.00 0.46 H new ATOM 0 HB VAL A 10 3.216 4.908 2.702 1.00 0.47 H new ATOM 0 HG11 VAL A 10 1.932 3.090 1.478 1.00 0.65 H new ATOM 0 HG12 VAL A 10 1.189 3.488 3.046 1.00 0.65 H new ATOM 0 HG13 VAL A 10 0.480 4.118 1.540 1.00 0.65 H new ATOM 0 HG21 VAL A 10 3.203 4.695 0.235 1.00 0.67 H new ATOM 0 HG22 VAL A 10 1.806 5.795 0.164 1.00 0.67 H new ATOM 0 HG23 VAL A 10 3.370 6.382 0.777 1.00 0.67 H new ATOM 147 N ARG A 11 2.058 8.026 4.507 1.00 0.45 N ATOM 148 CA ARG A 11 2.825 9.171 4.976 1.00 0.48 C ATOM 149 C ARG A 11 4.021 8.661 5.778 1.00 0.48 C ATOM 150 O ARG A 11 3.908 7.674 6.502 1.00 0.64 O ATOM 151 CB ARG A 11 1.983 10.116 5.841 1.00 0.67 C ATOM 152 CG ARG A 11 0.782 10.716 5.099 1.00 1.31 C ATOM 153 CD ARG A 11 -0.002 11.686 5.997 1.00 1.64 C ATOM 154 NE ARG A 11 0.838 12.814 6.452 1.00 2.80 N ATOM 155 CZ ARG A 11 1.470 12.908 7.637 1.00 3.79 C ATOM 156 NH1 ARG A 11 1.199 12.062 8.626 1.00 4.00 N ATOM 157 NH2 ARG A 11 2.399 13.851 7.829 1.00 5.36 N ATOM 0 H ARG A 11 1.199 7.838 5.023 1.00 0.45 H new ATOM 0 HA ARG A 11 3.157 9.741 4.108 1.00 0.48 H new ATOM 0 HB2 ARG A 11 1.625 9.573 6.716 1.00 0.67 H new ATOM 0 HB3 ARG A 11 2.617 10.925 6.205 1.00 0.67 H new ATOM 0 HG2 ARG A 11 1.127 11.241 4.208 1.00 1.31 H new ATOM 0 HG3 ARG A 11 0.123 9.916 4.762 1.00 1.31 H new ATOM 0 HD2 ARG A 11 -0.863 12.071 5.451 1.00 1.64 H new ATOM 0 HD3 ARG A 11 -0.388 11.148 6.863 1.00 1.64 H new ATOM 0 HE ARG A 11 0.949 13.596 5.806 1.00 2.80 H new ATOM 0 HH11 ARG A 11 0.503 11.328 8.493 1.00 4.00 H new ATOM 0 HH12 ARG A 11 1.687 12.147 9.518 1.00 4.00 H new ATOM 0 HH21 ARG A 11 2.630 14.500 7.077 1.00 5.36 H new ATOM 0 HH22 ARG A 11 2.877 13.921 8.727 1.00 5.36 H new ATOM 171 N GLY A 12 5.166 9.329 5.623 1.00 0.50 N ATOM 172 CA GLY A 12 6.411 8.971 6.281 1.00 0.58 C ATOM 173 C GLY A 12 7.528 8.822 5.255 1.00 0.62 C ATOM 174 O GLY A 12 8.622 9.339 5.461 1.00 0.84 O ATOM 0 H GLY A 12 5.249 10.150 5.023 1.00 0.50 H new ATOM 0 HA2 GLY A 12 6.678 9.736 7.010 1.00 0.58 H new ATOM 0 HA3 GLY A 12 6.285 8.038 6.830 1.00 0.58 H new ATOM 178 N MET A 13 7.260 8.125 4.147 1.00 0.62 N ATOM 179 CA MET A 13 8.271 7.862 3.140 1.00 0.75 C ATOM 180 C MET A 13 8.303 9.008 2.134 1.00 0.70 C ATOM 181 O MET A 13 7.247 9.535 1.776 1.00 1.10 O ATOM 182 CB MET A 13 7.973 6.516 2.477 1.00 1.27 C ATOM 183 CG MET A 13 6.828 6.520 1.464 1.00 0.94 C ATOM 184 SD MET A 13 7.334 6.877 -0.237 1.00 1.70 S ATOM 185 CE MET A 13 5.758 6.527 -1.021 1.00 0.93 C ATOM 0 H MET A 13 6.343 7.734 3.931 1.00 0.62 H new ATOM 0 HA MET A 13 9.260 7.802 3.593 1.00 0.75 H new ATOM 0 HB2 MET A 13 8.877 6.170 1.976 1.00 1.27 H new ATOM 0 HB3 MET A 13 7.743 5.790 3.257 1.00 1.27 H new ATOM 0 HG2 MET A 13 6.336 5.548 1.487 1.00 0.94 H new ATOM 0 HG3 MET A 13 6.089 7.259 1.773 1.00 0.94 H new ATOM 0 HE1 MET A 13 5.885 6.512 -2.103 1.00 0.93 H new ATOM 0 HE2 MET A 13 5.392 5.557 -0.685 1.00 0.93 H new ATOM 0 HE3 MET A 13 5.038 7.300 -0.751 1.00 0.93 H new ATOM 195 N THR A 14 9.490 9.407 1.665 1.00 0.81 N ATOM 196 CA THR A 14 9.620 10.377 0.581 1.00 1.28 C ATOM 197 C THR A 14 10.935 10.151 -0.180 1.00 0.88 C ATOM 198 O THR A 14 11.615 11.112 -0.536 1.00 0.92 O ATOM 199 CB THR A 14 9.477 11.828 1.100 1.00 2.39 C ATOM 200 OG1 THR A 14 8.482 11.943 2.100 1.00 3.43 O ATOM 201 CG2 THR A 14 9.072 12.793 -0.023 1.00 4.86 C ATOM 0 H THR A 14 10.381 9.067 2.026 1.00 0.81 H new ATOM 0 HA THR A 14 8.803 10.224 -0.124 1.00 1.28 H new ATOM 0 HB THR A 14 10.457 12.083 1.504 1.00 2.39 H new ATOM 0 HG1 THR A 14 8.426 12.874 2.400 1.00 3.43 H new ATOM 0 HG21 THR A 14 8.981 13.802 0.379 1.00 4.86 H new ATOM 0 HG22 THR A 14 9.832 12.781 -0.805 1.00 4.86 H new ATOM 0 HG23 THR A 14 8.115 12.482 -0.442 1.00 4.86 H new ATOM 209 N CYS A 15 11.301 8.891 -0.447 1.00 0.84 N ATOM 210 CA CYS A 15 12.561 8.568 -1.103 1.00 0.66 C ATOM 211 C CYS A 15 12.529 7.156 -1.688 1.00 0.56 C ATOM 212 O CYS A 15 11.927 6.248 -1.113 1.00 0.48 O ATOM 213 CB CYS A 15 13.736 8.781 -0.134 1.00 0.94 C ATOM 214 SG CYS A 15 13.433 8.457 1.628 1.00 1.83 S ATOM 0 H CYS A 15 10.732 8.077 -0.214 1.00 0.84 H new ATOM 0 HA CYS A 15 12.708 9.247 -1.943 1.00 0.66 H new ATOM 0 HB2 CYS A 15 14.559 8.144 -0.457 1.00 0.94 H new ATOM 0 HB3 CYS A 15 14.073 9.813 -0.234 1.00 0.94 H new ATOM 0 HG CYS A 15 14.521 8.681 2.304 1.00 1.83 H new ATOM 219 N ALA A 16 13.193 6.986 -2.839 1.00 0.64 N ATOM 220 CA ALA A 16 13.248 5.748 -3.615 1.00 0.66 C ATOM 221 C ALA A 16 13.571 4.538 -2.742 1.00 0.63 C ATOM 222 O ALA A 16 12.993 3.465 -2.915 1.00 0.65 O ATOM 223 CB ALA A 16 14.287 5.887 -4.730 1.00 0.83 C ATOM 0 H ALA A 16 13.727 7.741 -3.269 1.00 0.64 H new ATOM 0 HA ALA A 16 12.262 5.580 -4.048 1.00 0.66 H new ATOM 0 HB1 ALA A 16 14.327 4.963 -5.307 1.00 0.83 H new ATOM 0 HB2 ALA A 16 14.009 6.713 -5.385 1.00 0.83 H new ATOM 0 HB3 ALA A 16 15.266 6.084 -4.293 1.00 0.83 H new ATOM 229 N SER A 17 14.488 4.728 -1.788 1.00 0.68 N ATOM 230 CA SER A 17 14.806 3.728 -0.785 1.00 0.76 C ATOM 231 C SER A 17 13.529 3.124 -0.211 1.00 0.70 C ATOM 232 O SER A 17 13.456 1.925 0.026 1.00 0.87 O ATOM 233 CB SER A 17 15.636 4.346 0.353 1.00 0.82 C ATOM 234 OG SER A 17 15.933 3.371 1.345 1.00 1.93 O ATOM 0 H SER A 17 15.029 5.588 -1.696 1.00 0.68 H new ATOM 0 HA SER A 17 15.390 2.943 -1.266 1.00 0.76 H new ATOM 0 HB2 SER A 17 16.562 4.758 -0.048 1.00 0.82 H new ATOM 0 HB3 SER A 17 15.087 5.174 0.802 1.00 0.82 H new ATOM 0 HG SER A 17 16.463 3.782 2.060 1.00 1.93 H new ATOM 240 N CYS A 18 12.591 3.950 0.238 1.00 0.55 N ATOM 241 CA CYS A 18 11.348 3.473 0.816 1.00 0.60 C ATOM 242 C CYS A 18 10.332 2.981 -0.208 1.00 0.50 C ATOM 243 O CYS A 18 9.617 2.025 0.084 1.00 0.55 O ATOM 244 CB CYS A 18 10.848 4.491 1.816 1.00 0.87 C ATOM 245 SG CYS A 18 12.073 4.740 3.125 1.00 1.42 S ATOM 0 H CYS A 18 12.674 4.966 0.210 1.00 0.55 H new ATOM 0 HA CYS A 18 11.539 2.554 1.369 1.00 0.60 H new ATOM 0 HB2 CYS A 18 10.646 5.437 1.313 1.00 0.87 H new ATOM 0 HB3 CYS A 18 9.906 4.153 2.249 1.00 0.87 H new ATOM 0 HG CYS A 18 11.573 4.364 4.265 1.00 1.42 H new ATOM 250 N VAL A 19 10.280 3.587 -1.396 1.00 0.44 N ATOM 251 CA VAL A 19 9.360 3.185 -2.463 1.00 0.41 C ATOM 252 C VAL A 19 9.416 1.670 -2.609 1.00 0.40 C ATOM 253 O VAL A 19 8.412 0.968 -2.469 1.00 0.40 O ATOM 254 CB VAL A 19 9.751 3.881 -3.782 1.00 0.46 C ATOM 255 CG1 VAL A 19 8.957 3.421 -5.011 1.00 0.53 C ATOM 256 CG2 VAL A 19 9.572 5.391 -3.633 1.00 0.48 C ATOM 0 H VAL A 19 10.878 4.375 -1.647 1.00 0.44 H new ATOM 0 HA VAL A 19 8.341 3.483 -2.216 1.00 0.41 H new ATOM 0 HB VAL A 19 10.790 3.604 -3.959 1.00 0.46 H new ATOM 0 HG11 VAL A 19 9.301 3.965 -5.891 1.00 0.53 H new ATOM 0 HG12 VAL A 19 9.108 2.352 -5.163 1.00 0.53 H new ATOM 0 HG13 VAL A 19 7.897 3.619 -4.854 1.00 0.53 H new ATOM 0 HG21 VAL A 19 9.848 5.884 -4.565 1.00 0.48 H new ATOM 0 HG22 VAL A 19 8.531 5.613 -3.400 1.00 0.48 H new ATOM 0 HG23 VAL A 19 10.209 5.755 -2.827 1.00 0.48 H new ATOM 266 N HIS A 20 10.627 1.168 -2.842 1.00 0.44 N ATOM 267 CA HIS A 20 10.828 -0.241 -3.044 1.00 0.50 C ATOM 268 C HIS A 20 10.631 -1.060 -1.762 1.00 0.49 C ATOM 269 O HIS A 20 10.328 -2.248 -1.867 1.00 0.55 O ATOM 270 CB HIS A 20 12.144 -0.459 -3.793 1.00 0.59 C ATOM 271 CG HIS A 20 13.427 -0.013 -3.137 1.00 0.63 C ATOM 272 ND1 HIS A 20 14.523 0.479 -3.810 1.00 0.77 N ATOM 273 CD2 HIS A 20 13.797 -0.196 -1.834 1.00 0.63 C ATOM 274 CE1 HIS A 20 15.526 0.595 -2.925 1.00 0.84 C ATOM 275 NE2 HIS A 20 15.135 0.193 -1.706 1.00 0.74 N ATOM 0 H HIS A 20 11.478 1.729 -2.893 1.00 0.44 H new ATOM 0 HA HIS A 20 10.045 -0.643 -3.687 1.00 0.50 H new ATOM 0 HB2 HIS A 20 12.233 -1.525 -4.004 1.00 0.59 H new ATOM 0 HB3 HIS A 20 12.068 0.051 -4.753 1.00 0.59 H new ATOM 0 HD2 HIS A 20 13.167 -0.574 -1.042 1.00 0.63 H new ATOM 0 HE1 HIS A 20 16.514 0.962 -3.162 1.00 0.84 H new ATOM 0 HE2 HIS A 20 15.700 0.175 -0.857 1.00 0.74 H new ATOM 283 N LYS A 21 10.743 -0.464 -0.562 1.00 0.49 N ATOM 284 CA LYS A 21 10.374 -1.174 0.659 1.00 0.53 C ATOM 285 C LYS A 21 8.880 -1.431 0.582 1.00 0.47 C ATOM 286 O LYS A 21 8.453 -2.576 0.694 1.00 0.54 O ATOM 287 CB LYS A 21 10.688 -0.407 1.958 1.00 0.67 C ATOM 288 CG LYS A 21 12.181 -0.244 2.254 1.00 1.17 C ATOM 289 CD LYS A 21 12.370 0.581 3.545 1.00 1.91 C ATOM 290 CE LYS A 21 13.744 1.261 3.642 1.00 3.20 C ATOM 291 NZ LYS A 21 13.856 2.388 2.694 1.00 4.56 N ATOM 0 H LYS A 21 11.080 0.488 -0.420 1.00 0.49 H new ATOM 0 HA LYS A 21 10.966 -2.088 0.708 1.00 0.53 H new ATOM 0 HB2 LYS A 21 10.232 0.581 1.901 1.00 0.67 H new ATOM 0 HB3 LYS A 21 10.219 -0.926 2.794 1.00 0.67 H new ATOM 0 HG2 LYS A 21 12.648 -1.223 2.365 1.00 1.17 H new ATOM 0 HG3 LYS A 21 12.675 0.252 1.419 1.00 1.17 H new ATOM 0 HD2 LYS A 21 11.592 1.343 3.597 1.00 1.91 H new ATOM 0 HD3 LYS A 21 12.235 -0.072 4.407 1.00 1.91 H new ATOM 0 HE2 LYS A 21 13.902 1.622 4.658 1.00 3.20 H new ATOM 0 HE3 LYS A 21 14.528 0.532 3.437 1.00 3.20 H new ATOM 0 HZ1 LYS A 21 14.858 2.640 2.571 1.00 4.56 H new ATOM 0 HZ2 LYS A 21 13.453 2.111 1.776 1.00 4.56 H new ATOM 0 HZ3 LYS A 21 13.336 3.208 3.067 1.00 4.56 H new ATOM 305 N ILE A 22 8.087 -0.374 0.378 1.00 0.43 N ATOM 306 CA ILE A 22 6.643 -0.519 0.323 1.00 0.44 C ATOM 307 C ILE A 22 6.291 -1.534 -0.757 1.00 0.45 C ATOM 308 O ILE A 22 5.655 -2.533 -0.446 1.00 0.55 O ATOM 309 CB ILE A 22 5.920 0.822 0.118 1.00 0.47 C ATOM 310 CG1 ILE A 22 6.493 1.888 1.064 1.00 0.65 C ATOM 311 CG2 ILE A 22 4.402 0.617 0.259 1.00 0.75 C ATOM 312 CD1 ILE A 22 5.478 2.836 1.697 1.00 0.69 C ATOM 0 H ILE A 22 8.424 0.580 0.250 1.00 0.43 H new ATOM 0 HA ILE A 22 6.292 -0.886 1.288 1.00 0.44 H new ATOM 0 HB ILE A 22 6.092 1.196 -0.891 1.00 0.47 H new ATOM 0 HG12 ILE A 22 7.036 1.382 1.863 1.00 0.65 H new ATOM 0 HG13 ILE A 22 7.220 2.483 0.511 1.00 0.65 H new ATOM 0 HG21 ILE A 22 3.891 1.569 0.113 1.00 0.75 H new ATOM 0 HG22 ILE A 22 4.060 -0.097 -0.491 1.00 0.75 H new ATOM 0 HG23 ILE A 22 4.178 0.233 1.254 1.00 0.75 H new ATOM 0 HD11 ILE A 22 5.996 3.544 2.344 1.00 0.69 H new ATOM 0 HD12 ILE A 22 4.950 3.380 0.914 1.00 0.69 H new ATOM 0 HD13 ILE A 22 4.762 2.262 2.286 1.00 0.69 H new ATOM 324 N GLU A 23 6.721 -1.328 -2.003 1.00 0.41 N ATOM 325 CA GLU A 23 6.349 -2.232 -3.082 1.00 0.45 C ATOM 326 C GLU A 23 6.811 -3.666 -2.804 1.00 0.49 C ATOM 327 O GLU A 23 5.991 -4.584 -2.825 1.00 0.50 O ATOM 328 CB GLU A 23 6.850 -1.699 -4.427 1.00 0.56 C ATOM 329 CG GLU A 23 6.080 -0.419 -4.773 1.00 1.22 C ATOM 330 CD GLU A 23 6.563 0.246 -6.053 1.00 1.40 C ATOM 331 OE1 GLU A 23 7.703 -0.054 -6.468 1.00 2.06 O ATOM 332 OE2 GLU A 23 5.775 1.063 -6.580 1.00 2.60 O ATOM 0 H GLU A 23 7.320 -0.552 -2.284 1.00 0.41 H new ATOM 0 HA GLU A 23 5.261 -2.273 -3.136 1.00 0.45 H new ATOM 0 HB2 GLU A 23 7.919 -1.493 -4.376 1.00 0.56 H new ATOM 0 HB3 GLU A 23 6.706 -2.448 -5.206 1.00 0.56 H new ATOM 0 HG2 GLU A 23 5.021 -0.656 -4.872 1.00 1.22 H new ATOM 0 HG3 GLU A 23 6.173 0.287 -3.948 1.00 1.22 H new ATOM 339 N SER A 24 8.103 -3.867 -2.519 1.00 0.55 N ATOM 340 CA SER A 24 8.642 -5.205 -2.302 1.00 0.60 C ATOM 341 C SER A 24 8.023 -5.873 -1.074 1.00 0.64 C ATOM 342 O SER A 24 7.984 -7.100 -1.006 1.00 0.92 O ATOM 343 CB SER A 24 10.170 -5.176 -2.179 1.00 0.64 C ATOM 344 OG SER A 24 10.675 -6.499 -2.227 1.00 1.59 O ATOM 0 H SER A 24 8.790 -3.118 -2.434 1.00 0.55 H new ATOM 0 HA SER A 24 8.377 -5.799 -3.177 1.00 0.60 H new ATOM 0 HB2 SER A 24 10.599 -4.583 -2.986 1.00 0.64 H new ATOM 0 HB3 SER A 24 10.461 -4.698 -1.243 1.00 0.64 H new ATOM 0 HG SER A 24 11.652 -6.479 -2.150 1.00 1.59 H new ATOM 350 N SER A 25 7.609 -5.090 -0.076 1.00 0.60 N ATOM 351 CA SER A 25 6.889 -5.600 1.078 1.00 0.73 C ATOM 352 C SER A 25 5.476 -6.009 0.650 1.00 0.63 C ATOM 353 O SER A 25 5.045 -7.134 0.891 1.00 0.71 O ATOM 354 CB SER A 25 6.908 -4.545 2.191 1.00 0.94 C ATOM 355 OG SER A 25 6.343 -5.055 3.385 1.00 1.35 O ATOM 0 H SER A 25 7.767 -4.083 -0.051 1.00 0.60 H new ATOM 0 HA SER A 25 7.368 -6.493 1.480 1.00 0.73 H new ATOM 0 HB2 SER A 25 7.934 -4.226 2.377 1.00 0.94 H new ATOM 0 HB3 SER A 25 6.354 -3.663 1.870 1.00 0.94 H new ATOM 0 HG SER A 25 5.569 -4.510 3.640 1.00 1.35 H new ATOM 361 N LEU A 26 4.749 -5.098 0.001 1.00 0.61 N ATOM 362 CA LEU A 26 3.384 -5.314 -0.451 1.00 0.68 C ATOM 363 C LEU A 26 3.284 -6.574 -1.296 1.00 0.64 C ATOM 364 O LEU A 26 2.395 -7.388 -1.065 1.00 0.80 O ATOM 365 CB LEU A 26 2.852 -4.094 -1.220 1.00 0.72 C ATOM 366 CG LEU A 26 1.978 -3.164 -0.364 1.00 1.00 C ATOM 367 CD1 LEU A 26 0.604 -3.792 -0.100 1.00 1.83 C ATOM 368 CD2 LEU A 26 2.620 -2.748 0.967 1.00 1.34 C ATOM 0 H LEU A 26 5.106 -4.170 -0.227 1.00 0.61 H new ATOM 0 HA LEU A 26 2.760 -5.449 0.432 1.00 0.68 H new ATOM 0 HB2 LEU A 26 3.695 -3.527 -1.614 1.00 0.72 H new ATOM 0 HB3 LEU A 26 2.272 -4.439 -2.076 1.00 0.72 H new ATOM 0 HG LEU A 26 1.867 -2.254 -0.954 1.00 1.00 H new ATOM 0 HD11 LEU A 26 0.005 -3.114 0.508 1.00 1.83 H new ATOM 0 HD12 LEU A 26 0.098 -3.972 -1.048 1.00 1.83 H new ATOM 0 HD13 LEU A 26 0.731 -4.737 0.429 1.00 1.83 H new ATOM 0 HD21 LEU A 26 1.939 -2.093 1.510 1.00 1.34 H new ATOM 0 HD22 LEU A 26 2.824 -3.636 1.566 1.00 1.34 H new ATOM 0 HD23 LEU A 26 3.553 -2.220 0.771 1.00 1.34 H new ATOM 380 N THR A 27 4.200 -6.769 -2.245 1.00 0.54 N ATOM 381 CA THR A 27 4.170 -7.955 -3.091 1.00 0.68 C ATOM 382 C THR A 27 4.277 -9.266 -2.291 1.00 1.06 C ATOM 383 O THR A 27 3.947 -10.322 -2.826 1.00 2.06 O ATOM 384 CB THR A 27 5.252 -7.869 -4.175 1.00 0.97 C ATOM 385 OG1 THR A 27 6.495 -7.568 -3.582 1.00 1.99 O ATOM 386 CG2 THR A 27 4.910 -6.793 -5.210 1.00 1.15 C ATOM 0 H THR A 27 4.965 -6.124 -2.444 1.00 0.54 H new ATOM 0 HA THR A 27 3.193 -7.978 -3.574 1.00 0.68 H new ATOM 0 HB THR A 27 5.305 -8.833 -4.681 1.00 0.97 H new ATOM 0 HG1 THR A 27 7.184 -7.515 -4.276 1.00 1.99 H new ATOM 0 HG21 THR A 27 5.694 -6.754 -5.967 1.00 1.15 H new ATOM 0 HG22 THR A 27 3.959 -7.034 -5.685 1.00 1.15 H new ATOM 0 HG23 THR A 27 4.834 -5.824 -4.716 1.00 1.15 H new ATOM 394 N LYS A 28 4.715 -9.240 -1.023 1.00 1.28 N ATOM 395 CA LYS A 28 4.696 -10.433 -0.183 1.00 1.46 C ATOM 396 C LYS A 28 3.265 -10.835 0.190 1.00 1.28 C ATOM 397 O LYS A 28 3.023 -12.004 0.491 1.00 1.51 O ATOM 398 CB LYS A 28 5.547 -10.253 1.083 1.00 1.84 C ATOM 399 CG LYS A 28 6.977 -9.757 0.823 1.00 2.08 C ATOM 400 CD LYS A 28 7.756 -10.543 -0.241 1.00 3.16 C ATOM 401 CE LYS A 28 7.923 -12.021 0.139 1.00 4.52 C ATOM 402 NZ LYS A 28 8.704 -12.762 -0.872 1.00 6.49 N ATOM 0 H LYS A 28 5.084 -8.407 -0.564 1.00 1.28 H new ATOM 0 HA LYS A 28 5.135 -11.238 -0.772 1.00 1.46 H new ATOM 0 HB2 LYS A 28 5.046 -9.547 1.745 1.00 1.84 H new ATOM 0 HB3 LYS A 28 5.596 -11.205 1.611 1.00 1.84 H new ATOM 0 HG2 LYS A 28 6.933 -8.711 0.520 1.00 2.08 H new ATOM 0 HG3 LYS A 28 7.534 -9.794 1.759 1.00 2.08 H new ATOM 0 HD2 LYS A 28 7.236 -10.471 -1.197 1.00 3.16 H new ATOM 0 HD3 LYS A 28 8.738 -10.091 -0.378 1.00 3.16 H new ATOM 0 HE2 LYS A 28 8.419 -12.094 1.107 1.00 4.52 H new ATOM 0 HE3 LYS A 28 6.941 -12.481 0.249 1.00 4.52 H new ATOM 0 HZ1 LYS A 28 8.795 -13.756 -0.580 1.00 6.49 H new ATOM 0 HZ2 LYS A 28 8.218 -12.714 -1.790 1.00 6.49 H new ATOM 0 HZ3 LYS A 28 9.650 -12.339 -0.959 1.00 6.49 H new ATOM 416 N HIS A 29 2.309 -9.898 0.176 1.00 1.08 N ATOM 417 CA HIS A 29 0.914 -10.237 0.396 1.00 1.26 C ATOM 418 C HIS A 29 0.385 -11.050 -0.783 1.00 0.99 C ATOM 419 O HIS A 29 -0.241 -10.497 -1.681 1.00 1.37 O ATOM 420 CB HIS A 29 0.030 -9.005 0.623 1.00 1.78 C ATOM 421 CG HIS A 29 0.205 -8.353 1.967 1.00 1.08 C ATOM 422 ND1 HIS A 29 -0.631 -8.464 3.061 1.00 2.07 N ATOM 423 CD2 HIS A 29 1.170 -7.437 2.278 1.00 1.14 C ATOM 424 CE1 HIS A 29 -0.172 -7.625 3.997 1.00 3.01 C ATOM 425 NE2 HIS A 29 0.913 -6.964 3.564 1.00 2.51 N ATOM 0 H HIS A 29 2.483 -8.906 0.015 1.00 1.08 H new ATOM 0 HA HIS A 29 0.870 -10.831 1.309 1.00 1.26 H new ATOM 0 HB2 HIS A 29 0.244 -8.271 -0.154 1.00 1.78 H new ATOM 0 HB3 HIS A 29 -1.014 -9.296 0.507 1.00 1.78 H new ATOM 0 HD1 HIS A 29 -1.446 -9.072 3.141 1.00 2.07 H new ATOM 0 HD2 HIS A 29 1.987 -7.133 1.640 1.00 1.14 H new ATOM 0 HE1 HIS A 29 -0.616 -7.497 4.973 1.00 3.01 H new ATOM 433 N ARG A 30 0.577 -12.367 -0.698 1.00 1.06 N ATOM 434 CA ARG A 30 -0.296 -13.435 -1.175 1.00 1.19 C ATOM 435 C ARG A 30 -1.278 -13.075 -2.307 1.00 1.68 C ATOM 436 O ARG A 30 -1.159 -13.633 -3.394 1.00 3.54 O ATOM 437 CB ARG A 30 -0.983 -14.101 0.037 1.00 1.74 C ATOM 438 CG ARG A 30 -1.311 -13.121 1.180 1.00 3.94 C ATOM 439 CD ARG A 30 -2.069 -13.781 2.336 1.00 5.18 C ATOM 440 NE ARG A 30 -2.590 -12.746 3.252 1.00 7.19 N ATOM 441 CZ ARG A 30 -3.872 -12.640 3.632 1.00 8.39 C ATOM 442 NH1 ARG A 30 -4.696 -13.688 3.563 1.00 7.96 N ATOM 443 NH2 ARG A 30 -4.368 -11.472 4.034 1.00 10.26 N ATOM 0 H ARG A 30 1.417 -12.743 -0.257 1.00 1.06 H new ATOM 0 HA ARG A 30 0.352 -14.151 -1.680 1.00 1.19 H new ATOM 0 HB2 ARG A 30 -1.905 -14.578 -0.296 1.00 1.74 H new ATOM 0 HB3 ARG A 30 -0.337 -14.890 0.421 1.00 1.74 H new ATOM 0 HG2 ARG A 30 -0.384 -12.691 1.559 1.00 3.94 H new ATOM 0 HG3 ARG A 30 -1.907 -12.298 0.786 1.00 3.94 H new ATOM 0 HD2 ARG A 30 -2.891 -14.382 1.947 1.00 5.18 H new ATOM 0 HD3 ARG A 30 -1.407 -14.458 2.877 1.00 5.18 H new ATOM 0 HE ARG A 30 -1.928 -12.064 3.622 1.00 7.19 H new ATOM 0 HH11 ARG A 30 -4.353 -14.584 3.218 1.00 7.96 H new ATOM 0 HH12 ARG A 30 -5.668 -13.592 3.856 1.00 7.96 H new ATOM 0 HH21 ARG A 30 -3.772 -10.645 4.055 1.00 10.26 H new ATOM 0 HH22 ARG A 30 -5.345 -11.404 4.321 1.00 10.26 H new ATOM 457 N GLY A 31 -2.264 -12.202 -2.056 1.00 0.84 N ATOM 458 CA GLY A 31 -3.273 -11.796 -3.031 1.00 1.40 C ATOM 459 C GLY A 31 -3.380 -10.275 -3.170 1.00 0.75 C ATOM 460 O GLY A 31 -4.470 -9.712 -3.125 1.00 0.75 O ATOM 0 H GLY A 31 -2.380 -11.752 -1.148 1.00 0.84 H new ATOM 0 HA2 GLY A 31 -3.030 -12.229 -4.001 1.00 1.40 H new ATOM 0 HA3 GLY A 31 -4.242 -12.199 -2.735 1.00 1.40 H new ATOM 464 N ILE A 32 -2.254 -9.579 -3.327 1.00 0.77 N ATOM 465 CA ILE A 32 -2.179 -8.294 -3.972 1.00 0.62 C ATOM 466 C ILE A 32 -1.901 -8.552 -5.452 1.00 0.77 C ATOM 467 O ILE A 32 -0.881 -9.150 -5.791 1.00 1.11 O ATOM 468 CB ILE A 32 -1.109 -7.472 -3.230 1.00 0.60 C ATOM 469 CG1 ILE A 32 -1.519 -6.011 -3.163 1.00 0.84 C ATOM 470 CG2 ILE A 32 0.333 -7.622 -3.722 1.00 0.85 C ATOM 471 CD1 ILE A 32 -1.376 -5.256 -4.480 1.00 2.22 C ATOM 0 H ILE A 32 -1.350 -9.915 -2.995 1.00 0.77 H new ATOM 0 HA ILE A 32 -3.096 -7.707 -3.929 1.00 0.62 H new ATOM 0 HB ILE A 32 -1.079 -7.906 -2.231 1.00 0.60 H new ATOM 0 HG12 ILE A 32 -2.557 -5.952 -2.835 1.00 0.84 H new ATOM 0 HG13 ILE A 32 -0.916 -5.511 -2.404 1.00 0.84 H new ATOM 0 HG21 ILE A 32 0.990 -6.994 -3.120 1.00 0.85 H new ATOM 0 HG22 ILE A 32 0.642 -8.663 -3.630 1.00 0.85 H new ATOM 0 HG23 ILE A 32 0.395 -7.316 -4.766 1.00 0.85 H new ATOM 0 HD11 ILE A 32 -1.690 -4.221 -4.342 1.00 2.22 H new ATOM 0 HD12 ILE A 32 -0.335 -5.279 -4.802 1.00 2.22 H new ATOM 0 HD13 ILE A 32 -2.001 -5.727 -5.239 1.00 2.22 H new ATOM 483 N LEU A 33 -2.811 -8.151 -6.345 1.00 0.78 N ATOM 484 CA LEU A 33 -2.624 -8.413 -7.763 1.00 0.89 C ATOM 485 C LEU A 33 -1.674 -7.381 -8.377 1.00 0.97 C ATOM 486 O LEU A 33 -0.887 -7.733 -9.254 1.00 1.10 O ATOM 487 CB LEU A 33 -3.965 -8.597 -8.492 1.00 1.02 C ATOM 488 CG LEU A 33 -4.774 -7.310 -8.703 1.00 1.62 C ATOM 489 CD1 LEU A 33 -4.702 -6.845 -10.159 1.00 2.24 C ATOM 490 CD2 LEU A 33 -6.235 -7.508 -8.283 1.00 2.67 C ATOM 0 H LEU A 33 -3.669 -7.652 -6.110 1.00 0.78 H new ATOM 0 HA LEU A 33 -2.126 -9.374 -7.894 1.00 0.89 H new ATOM 0 HB2 LEU A 33 -3.773 -9.050 -9.464 1.00 1.02 H new ATOM 0 HB3 LEU A 33 -4.574 -9.302 -7.927 1.00 1.02 H new ATOM 0 HG LEU A 33 -4.333 -6.537 -8.074 1.00 1.62 H new ATOM 0 HD11 LEU A 33 -5.284 -5.931 -10.278 1.00 2.24 H new ATOM 0 HD12 LEU A 33 -3.664 -6.651 -10.428 1.00 2.24 H new ATOM 0 HD13 LEU A 33 -5.107 -7.621 -10.809 1.00 2.24 H new ATOM 0 HD21 LEU A 33 -6.788 -6.582 -8.442 1.00 2.67 H new ATOM 0 HD22 LEU A 33 -6.681 -8.304 -8.880 1.00 2.67 H new ATOM 0 HD23 LEU A 33 -6.277 -7.779 -7.228 1.00 2.67 H new ATOM 502 N TYR A 34 -1.712 -6.114 -7.929 1.00 0.92 N ATOM 503 CA TYR A 34 -0.742 -5.118 -8.366 1.00 1.00 C ATOM 504 C TYR A 34 -0.636 -3.986 -7.338 1.00 0.92 C ATOM 505 O TYR A 34 -1.663 -3.499 -6.869 1.00 1.10 O ATOM 506 CB TYR A 34 -1.163 -4.592 -9.743 1.00 1.14 C ATOM 507 CG TYR A 34 -0.172 -3.641 -10.373 1.00 1.24 C ATOM 508 CD1 TYR A 34 0.884 -4.132 -11.161 1.00 2.01 C ATOM 509 CD2 TYR A 34 -0.305 -2.259 -10.163 1.00 2.02 C ATOM 510 CE1 TYR A 34 1.812 -3.242 -11.727 1.00 2.17 C ATOM 511 CE2 TYR A 34 0.595 -1.369 -10.764 1.00 2.10 C ATOM 512 CZ TYR A 34 1.687 -1.861 -11.497 1.00 1.59 C ATOM 513 OH TYR A 34 2.648 -1.007 -11.944 1.00 1.77 O ATOM 0 H TYR A 34 -2.405 -5.765 -7.267 1.00 0.92 H new ATOM 0 HA TYR A 34 0.247 -5.570 -8.448 1.00 1.00 H new ATOM 0 HB2 TYR A 34 -1.313 -5.439 -10.413 1.00 1.14 H new ATOM 0 HB3 TYR A 34 -2.124 -4.087 -9.648 1.00 1.14 H new ATOM 0 HD1 TYR A 34 0.982 -5.194 -11.331 1.00 2.01 H new ATOM 0 HD2 TYR A 34 -1.101 -1.882 -9.538 1.00 2.02 H new ATOM 0 HE1 TYR A 34 2.620 -3.618 -12.337 1.00 2.17 H new ATOM 0 HE2 TYR A 34 0.449 -0.304 -10.663 1.00 2.10 H new ATOM 0 HH TYR A 34 2.967 -0.455 -11.200 1.00 1.77 H new ATOM 523 N CYS A 35 0.584 -3.550 -7.005 1.00 0.78 N ATOM 524 CA CYS A 35 0.846 -2.300 -6.289 1.00 0.72 C ATOM 525 C CYS A 35 1.608 -1.365 -7.218 1.00 0.78 C ATOM 526 O CYS A 35 2.323 -1.818 -8.112 1.00 1.15 O ATOM 527 CB CYS A 35 1.698 -2.485 -5.016 1.00 0.75 C ATOM 528 SG CYS A 35 3.257 -3.326 -5.387 1.00 2.55 S ATOM 0 H CYS A 35 1.433 -4.068 -7.231 1.00 0.78 H new ATOM 0 HA CYS A 35 -0.122 -1.902 -5.985 1.00 0.72 H new ATOM 0 HB2 CYS A 35 1.904 -1.513 -4.569 1.00 0.75 H new ATOM 0 HB3 CYS A 35 1.137 -3.062 -4.281 1.00 0.75 H new ATOM 0 HG CYS A 35 3.594 -3.091 -6.621 1.00 2.55 H new ATOM 534 N SER A 36 1.494 -0.061 -6.971 1.00 0.55 N ATOM 535 CA SER A 36 2.553 0.887 -7.285 1.00 0.69 C ATOM 536 C SER A 36 2.466 2.013 -6.264 1.00 0.53 C ATOM 537 O SER A 36 1.354 2.399 -5.888 1.00 0.68 O ATOM 538 CB SER A 36 2.430 1.437 -8.708 1.00 1.08 C ATOM 539 OG SER A 36 2.717 0.433 -9.659 1.00 2.03 O ATOM 0 H SER A 36 0.668 0.363 -6.550 1.00 0.55 H new ATOM 0 HA SER A 36 3.520 0.387 -7.236 1.00 0.69 H new ATOM 0 HB2 SER A 36 1.422 1.820 -8.869 1.00 1.08 H new ATOM 0 HB3 SER A 36 3.114 2.275 -8.839 1.00 1.08 H new ATOM 0 HG SER A 36 2.034 -0.268 -9.611 1.00 2.03 H new ATOM 545 N VAL A 37 3.615 2.517 -5.808 1.00 0.52 N ATOM 546 CA VAL A 37 3.694 3.588 -4.836 1.00 0.44 C ATOM 547 C VAL A 37 4.480 4.767 -5.412 1.00 0.49 C ATOM 548 O VAL A 37 5.515 4.578 -6.046 1.00 0.71 O ATOM 549 CB VAL A 37 4.270 3.012 -3.534 1.00 0.54 C ATOM 550 CG1 VAL A 37 5.792 2.925 -3.553 1.00 1.79 C ATOM 551 CG2 VAL A 37 3.849 3.831 -2.325 1.00 1.58 C ATOM 0 H VAL A 37 4.528 2.180 -6.115 1.00 0.52 H new ATOM 0 HA VAL A 37 2.710 3.993 -4.600 1.00 0.44 H new ATOM 0 HB VAL A 37 3.863 2.004 -3.458 1.00 0.54 H new ATOM 0 HG11 VAL A 37 6.145 2.511 -2.608 1.00 1.79 H new ATOM 0 HG12 VAL A 37 6.109 2.280 -4.373 1.00 1.79 H new ATOM 0 HG13 VAL A 37 6.212 3.921 -3.692 1.00 1.79 H new ATOM 0 HG21 VAL A 37 4.275 3.393 -1.423 1.00 1.58 H new ATOM 0 HG22 VAL A 37 4.207 4.854 -2.436 1.00 1.58 H new ATOM 0 HG23 VAL A 37 2.762 3.834 -2.248 1.00 1.58 H new ATOM 561 N ALA A 38 3.977 5.989 -5.213 1.00 0.49 N ATOM 562 CA ALA A 38 4.638 7.208 -5.655 1.00 0.54 C ATOM 563 C ALA A 38 4.907 8.121 -4.464 1.00 0.55 C ATOM 564 O ALA A 38 4.042 8.344 -3.617 1.00 0.61 O ATOM 565 CB ALA A 38 3.805 7.924 -6.712 1.00 0.63 C ATOM 0 H ALA A 38 3.091 6.155 -4.736 1.00 0.49 H new ATOM 0 HA ALA A 38 5.592 6.941 -6.108 1.00 0.54 H new ATOM 0 HB1 ALA A 38 4.319 8.832 -7.027 1.00 0.63 H new ATOM 0 HB2 ALA A 38 3.667 7.268 -7.572 1.00 0.63 H new ATOM 0 HB3 ALA A 38 2.833 8.184 -6.294 1.00 0.63 H new ATOM 571 N LEU A 39 6.130 8.649 -4.417 1.00 0.60 N ATOM 572 CA LEU A 39 6.646 9.390 -3.275 1.00 0.76 C ATOM 573 C LEU A 39 6.177 10.842 -3.299 1.00 0.87 C ATOM 574 O LEU A 39 5.829 11.392 -2.260 1.00 0.98 O ATOM 575 CB LEU A 39 8.170 9.214 -3.173 1.00 1.07 C ATOM 576 CG LEU A 39 9.006 9.973 -4.219 1.00 0.91 C ATOM 577 CD1 LEU A 39 9.430 11.352 -3.696 1.00 1.73 C ATOM 578 CD2 LEU A 39 10.275 9.171 -4.527 1.00 1.76 C ATOM 0 H LEU A 39 6.797 8.571 -5.185 1.00 0.60 H new ATOM 0 HA LEU A 39 6.233 8.978 -2.354 1.00 0.76 H new ATOM 0 HB2 LEU A 39 8.488 9.534 -2.181 1.00 1.07 H new ATOM 0 HB3 LEU A 39 8.400 8.152 -3.254 1.00 1.07 H new ATOM 0 HG LEU A 39 8.394 10.101 -5.112 1.00 0.91 H new ATOM 0 HD11 LEU A 39 10.019 11.864 -4.457 1.00 1.73 H new ATOM 0 HD12 LEU A 39 8.543 11.942 -3.465 1.00 1.73 H new ATOM 0 HD13 LEU A 39 10.030 11.230 -2.794 1.00 1.73 H new ATOM 0 HD21 LEU A 39 10.871 9.704 -5.268 1.00 1.76 H new ATOM 0 HD22 LEU A 39 10.857 9.046 -3.614 1.00 1.76 H new ATOM 0 HD23 LEU A 39 10.000 8.192 -4.919 1.00 1.76 H new ATOM 590 N ALA A 40 6.103 11.450 -4.487 1.00 0.99 N ATOM 591 CA ALA A 40 5.691 12.843 -4.653 1.00 1.29 C ATOM 592 C ALA A 40 4.310 13.117 -4.048 1.00 1.07 C ATOM 593 O ALA A 40 4.044 14.219 -3.579 1.00 1.20 O ATOM 594 CB ALA A 40 5.709 13.201 -6.141 1.00 1.67 C ATOM 0 H ALA A 40 6.329 10.984 -5.366 1.00 0.99 H new ATOM 0 HA ALA A 40 6.399 13.472 -4.113 1.00 1.29 H new ATOM 0 HB1 ALA A 40 5.402 14.239 -6.269 1.00 1.67 H new ATOM 0 HB2 ALA A 40 6.717 13.069 -6.535 1.00 1.67 H new ATOM 0 HB3 ALA A 40 5.021 12.550 -6.680 1.00 1.67 H new ATOM 600 N THR A 41 3.432 12.110 -4.074 1.00 0.85 N ATOM 601 CA THR A 41 2.088 12.156 -3.509 1.00 0.75 C ATOM 602 C THR A 41 1.997 11.325 -2.226 1.00 0.64 C ATOM 603 O THR A 41 0.906 11.156 -1.686 1.00 0.77 O ATOM 604 CB THR A 41 1.111 11.670 -4.588 1.00 1.17 C ATOM 605 OG1 THR A 41 -0.221 11.572 -4.119 1.00 1.85 O ATOM 606 CG2 THR A 41 1.529 10.342 -5.229 1.00 2.41 C ATOM 0 H THR A 41 3.649 11.211 -4.505 1.00 0.85 H new ATOM 0 HA THR A 41 1.830 13.175 -3.220 1.00 0.75 H new ATOM 0 HB THR A 41 1.150 12.442 -5.357 1.00 1.17 H new ATOM 0 HG1 THR A 41 -0.216 11.400 -3.154 1.00 1.85 H new ATOM 0 HG21 THR A 41 0.796 10.055 -5.983 1.00 2.41 H new ATOM 0 HG22 THR A 41 2.506 10.456 -5.698 1.00 2.41 H new ATOM 0 HG23 THR A 41 1.583 9.569 -4.462 1.00 2.41 H new ATOM 614 N ASN A 42 3.131 10.784 -1.775 1.00 0.61 N ATOM 615 CA ASN A 42 3.275 9.897 -0.626 1.00 0.58 C ATOM 616 C ASN A 42 2.158 8.848 -0.604 1.00 0.55 C ATOM 617 O ASN A 42 1.500 8.681 0.419 1.00 0.56 O ATOM 618 CB ASN A 42 3.298 10.705 0.683 1.00 0.61 C ATOM 619 CG ASN A 42 4.314 11.843 0.684 1.00 0.90 C ATOM 620 OD1 ASN A 42 3.955 12.992 0.447 1.00 1.87 O ATOM 621 ND2 ASN A 42 5.579 11.562 0.980 1.00 1.35 N ATOM 0 H ASN A 42 4.025 10.966 -2.232 1.00 0.61 H new ATOM 0 HA ASN A 42 4.226 9.372 -0.717 1.00 0.58 H new ATOM 0 HB2 ASN A 42 2.305 11.116 0.863 1.00 0.61 H new ATOM 0 HB3 ASN A 42 3.519 10.032 1.511 1.00 0.61 H new ATOM 0 HD21 ASN A 42 6.273 12.309 1.013 1.00 1.35 H new ATOM 0 HD22 ASN A 42 5.856 10.600 1.174 1.00 1.35 H new ATOM 628 N LYS A 43 1.900 8.166 -1.726 1.00 0.59 N ATOM 629 CA LYS A 43 0.675 7.387 -1.889 1.00 0.53 C ATOM 630 C LYS A 43 0.919 6.088 -2.644 1.00 0.42 C ATOM 631 O LYS A 43 1.619 6.070 -3.654 1.00 0.65 O ATOM 632 CB LYS A 43 -0.417 8.266 -2.522 1.00 0.85 C ATOM 633 CG LYS A 43 -1.725 7.542 -2.888 1.00 1.89 C ATOM 634 CD LYS A 43 -1.748 7.160 -4.377 1.00 1.45 C ATOM 635 CE LYS A 43 -1.959 8.393 -5.279 1.00 1.26 C ATOM 636 NZ LYS A 43 -3.270 8.381 -5.961 1.00 1.49 N ATOM 0 H LYS A 43 2.525 8.140 -2.532 1.00 0.59 H new ATOM 0 HA LYS A 43 0.318 7.077 -0.907 1.00 0.53 H new ATOM 0 HB2 LYS A 43 -0.652 9.076 -1.831 1.00 0.85 H new ATOM 0 HB3 LYS A 43 -0.012 8.724 -3.424 1.00 0.85 H new ATOM 0 HG2 LYS A 43 -1.831 6.645 -2.278 1.00 1.89 H new ATOM 0 HG3 LYS A 43 -2.576 8.184 -2.661 1.00 1.89 H new ATOM 0 HD2 LYS A 43 -0.810 6.672 -4.642 1.00 1.45 H new ATOM 0 HD3 LYS A 43 -2.545 6.438 -4.555 1.00 1.45 H new ATOM 0 HE2 LYS A 43 -1.875 9.298 -4.677 1.00 1.26 H new ATOM 0 HE3 LYS A 43 -1.166 8.432 -6.025 1.00 1.26 H new ATOM 0 HZ1 LYS A 43 -3.347 9.213 -6.580 1.00 1.49 H new ATOM 0 HZ2 LYS A 43 -3.357 7.516 -6.532 1.00 1.49 H new ATOM 0 HZ3 LYS A 43 -4.030 8.405 -5.252 1.00 1.49 H new ATOM 650 N ALA A 44 0.299 5.015 -2.144 1.00 0.39 N ATOM 651 CA ALA A 44 0.218 3.712 -2.780 1.00 0.49 C ATOM 652 C ALA A 44 -1.144 3.589 -3.439 1.00 0.62 C ATOM 653 O ALA A 44 -2.128 4.022 -2.836 1.00 0.91 O ATOM 654 CB ALA A 44 0.366 2.609 -1.726 1.00 0.67 C ATOM 0 H ALA A 44 -0.179 5.040 -1.244 1.00 0.39 H new ATOM 0 HA ALA A 44 1.013 3.609 -3.518 1.00 0.49 H new ATOM 0 HB1 ALA A 44 0.304 1.634 -2.209 1.00 0.67 H new ATOM 0 HB2 ALA A 44 1.331 2.708 -1.229 1.00 0.67 H new ATOM 0 HB3 ALA A 44 -0.432 2.700 -0.989 1.00 0.67 H new ATOM 660 N HIS A 45 -1.209 2.963 -4.620 1.00 0.52 N ATOM 661 CA HIS A 45 -2.411 2.280 -5.039 1.00 0.51 C ATOM 662 C HIS A 45 -2.104 0.796 -4.901 1.00 0.46 C ATOM 663 O HIS A 45 -1.006 0.361 -5.261 1.00 0.53 O ATOM 664 CB HIS A 45 -2.854 2.714 -6.440 1.00 0.90 C ATOM 665 CG HIS A 45 -2.127 2.113 -7.614 1.00 0.96 C ATOM 666 ND1 HIS A 45 -1.631 2.830 -8.678 1.00 1.78 N ATOM 667 CD2 HIS A 45 -2.150 0.792 -7.980 1.00 1.46 C ATOM 668 CE1 HIS A 45 -1.349 1.957 -9.658 1.00 2.73 C ATOM 669 NE2 HIS A 45 -1.654 0.705 -9.283 1.00 2.56 N ATOM 0 H HIS A 45 -0.441 2.922 -5.290 1.00 0.52 H new ATOM 0 HA HIS A 45 -3.273 2.534 -4.421 1.00 0.51 H new ATOM 0 HB2 HIS A 45 -3.914 2.482 -6.545 1.00 0.90 H new ATOM 0 HB3 HIS A 45 -2.758 3.798 -6.503 1.00 0.90 H new ATOM 0 HD1 HIS A 45 -1.501 3.841 -8.716 1.00 1.78 H new ATOM 0 HD2 HIS A 45 -2.490 -0.032 -7.371 1.00 1.46 H new ATOM 0 HE1 HIS A 45 -0.933 2.226 -10.618 1.00 2.73 H new ATOM 677 N ILE A 46 -3.045 0.048 -4.332 1.00 0.56 N ATOM 678 CA ILE A 46 -2.892 -1.346 -3.965 1.00 0.44 C ATOM 679 C ILE A 46 -4.160 -2.053 -4.442 1.00 0.53 C ATOM 680 O ILE A 46 -5.268 -1.744 -3.995 1.00 0.76 O ATOM 681 CB ILE A 46 -2.637 -1.429 -2.446 1.00 0.49 C ATOM 682 CG1 ILE A 46 -1.156 -1.101 -2.165 1.00 0.76 C ATOM 683 CG2 ILE A 46 -2.970 -2.799 -1.843 1.00 0.76 C ATOM 684 CD1 ILE A 46 -0.923 -0.546 -0.760 1.00 1.07 C ATOM 0 H ILE A 46 -3.969 0.416 -4.107 1.00 0.56 H new ATOM 0 HA ILE A 46 -2.039 -1.839 -4.430 1.00 0.44 H new ATOM 0 HB ILE A 46 -3.303 -0.706 -1.974 1.00 0.49 H new ATOM 0 HG12 ILE A 46 -0.559 -2.003 -2.297 1.00 0.76 H new ATOM 0 HG13 ILE A 46 -0.805 -0.376 -2.899 1.00 0.76 H new ATOM 0 HG21 ILE A 46 -2.766 -2.784 -0.772 1.00 0.76 H new ATOM 0 HG22 ILE A 46 -4.024 -3.023 -2.009 1.00 0.76 H new ATOM 0 HG23 ILE A 46 -2.357 -3.565 -2.318 1.00 0.76 H new ATOM 0 HD11 ILE A 46 0.138 -0.335 -0.623 1.00 1.07 H new ATOM 0 HD12 ILE A 46 -1.495 0.373 -0.632 1.00 1.07 H new ATOM 0 HD13 ILE A 46 -1.245 -1.280 -0.021 1.00 1.07 H new ATOM 696 N LYS A 47 -3.994 -2.960 -5.404 1.00 0.57 N ATOM 697 CA LYS A 47 -5.075 -3.703 -6.009 1.00 0.67 C ATOM 698 C LYS A 47 -5.131 -5.054 -5.298 1.00 0.71 C ATOM 699 O LYS A 47 -4.563 -6.042 -5.756 1.00 1.02 O ATOM 700 CB LYS A 47 -4.827 -3.796 -7.519 1.00 0.79 C ATOM 701 CG LYS A 47 -4.537 -2.421 -8.138 1.00 0.76 C ATOM 702 CD LYS A 47 -4.770 -2.509 -9.652 1.00 0.89 C ATOM 703 CE LYS A 47 -4.241 -1.256 -10.361 1.00 1.68 C ATOM 704 NZ LYS A 47 -4.363 -1.353 -11.829 1.00 2.55 N ATOM 0 H LYS A 47 -3.079 -3.197 -5.786 1.00 0.57 H new ATOM 0 HA LYS A 47 -6.047 -3.224 -5.897 1.00 0.67 H new ATOM 0 HB2 LYS A 47 -3.987 -4.464 -7.708 1.00 0.79 H new ATOM 0 HB3 LYS A 47 -5.699 -4.236 -8.004 1.00 0.79 H new ATOM 0 HG2 LYS A 47 -5.186 -1.663 -7.698 1.00 0.76 H new ATOM 0 HG3 LYS A 47 -3.510 -2.121 -7.930 1.00 0.76 H new ATOM 0 HD2 LYS A 47 -4.273 -3.394 -10.050 1.00 0.89 H new ATOM 0 HD3 LYS A 47 -5.835 -2.624 -9.854 1.00 0.89 H new ATOM 0 HE2 LYS A 47 -4.790 -0.382 -10.009 1.00 1.68 H new ATOM 0 HE3 LYS A 47 -3.195 -1.104 -10.094 1.00 1.68 H new ATOM 0 HZ1 LYS A 47 -3.994 -0.485 -12.266 1.00 2.55 H new ATOM 0 HZ2 LYS A 47 -3.818 -2.171 -12.169 1.00 2.55 H new ATOM 0 HZ3 LYS A 47 -5.363 -1.472 -12.087 1.00 2.55 H new ATOM 718 N TYR A 48 -5.745 -5.058 -4.116 1.00 0.93 N ATOM 719 CA TYR A 48 -5.859 -6.242 -3.285 1.00 0.93 C ATOM 720 C TYR A 48 -7.070 -7.089 -3.674 1.00 0.81 C ATOM 721 O TYR A 48 -8.124 -6.549 -4.005 1.00 1.00 O ATOM 722 CB TYR A 48 -5.865 -5.833 -1.811 1.00 1.04 C ATOM 723 CG TYR A 48 -7.120 -5.147 -1.302 1.00 1.04 C ATOM 724 CD1 TYR A 48 -8.228 -5.916 -0.891 1.00 2.16 C ATOM 725 CD2 TYR A 48 -7.146 -3.751 -1.131 1.00 1.96 C ATOM 726 CE1 TYR A 48 -9.352 -5.294 -0.323 1.00 2.33 C ATOM 727 CE2 TYR A 48 -8.262 -3.136 -0.541 1.00 1.97 C ATOM 728 CZ TYR A 48 -9.373 -3.903 -0.155 1.00 1.40 C ATOM 729 OH TYR A 48 -10.453 -3.305 0.420 1.00 1.71 O ATOM 0 H TYR A 48 -6.179 -4.229 -3.710 1.00 0.93 H new ATOM 0 HA TYR A 48 -4.992 -6.881 -3.450 1.00 0.93 H new ATOM 0 HB2 TYR A 48 -5.696 -6.726 -1.209 1.00 1.04 H new ATOM 0 HB3 TYR A 48 -5.019 -5.168 -1.638 1.00 1.04 H new ATOM 0 HD1 TYR A 48 -8.212 -6.989 -1.014 1.00 2.16 H new ATOM 0 HD2 TYR A 48 -6.307 -3.152 -1.454 1.00 1.96 H new ATOM 0 HE1 TYR A 48 -10.200 -5.888 -0.016 1.00 2.33 H new ATOM 0 HE2 TYR A 48 -8.266 -2.068 -0.383 1.00 1.97 H new ATOM 0 HH TYR A 48 -10.307 -2.337 0.463 1.00 1.71 H new ATOM 739 N ASP A 49 -6.911 -8.411 -3.604 1.00 0.64 N ATOM 740 CA ASP A 49 -7.966 -9.388 -3.857 1.00 0.68 C ATOM 741 C ASP A 49 -8.900 -9.401 -2.638 1.00 0.70 C ATOM 742 O ASP A 49 -8.474 -9.832 -1.564 1.00 0.73 O ATOM 743 CB ASP A 49 -7.358 -10.786 -4.077 1.00 0.86 C ATOM 744 CG ASP A 49 -6.443 -10.882 -5.295 1.00 1.80 C ATOM 745 OD1 ASP A 49 -6.746 -10.206 -6.301 1.00 2.62 O ATOM 746 OD2 ASP A 49 -5.460 -11.649 -5.203 1.00 3.09 O ATOM 0 H ASP A 49 -6.019 -8.842 -3.363 1.00 0.64 H new ATOM 0 HA ASP A 49 -8.521 -9.119 -4.756 1.00 0.68 H new ATOM 0 HB2 ASP A 49 -6.794 -11.069 -3.189 1.00 0.86 H new ATOM 0 HB3 ASP A 49 -8.166 -11.509 -4.185 1.00 0.86 H new ATOM 751 N PRO A 50 -10.155 -8.930 -2.745 1.00 0.86 N ATOM 752 CA PRO A 50 -10.985 -8.589 -1.594 1.00 0.99 C ATOM 753 C PRO A 50 -11.651 -9.812 -0.943 1.00 1.08 C ATOM 754 O PRO A 50 -12.840 -9.780 -0.633 1.00 1.42 O ATOM 755 CB PRO A 50 -12.001 -7.584 -2.152 1.00 1.21 C ATOM 756 CG PRO A 50 -12.225 -8.099 -3.574 1.00 1.25 C ATOM 757 CD PRO A 50 -10.819 -8.543 -3.980 1.00 1.03 C ATOM 0 HA PRO A 50 -10.396 -8.170 -0.778 1.00 0.99 H new ATOM 0 HB2 PRO A 50 -12.924 -7.576 -1.573 1.00 1.21 H new ATOM 0 HB3 PRO A 50 -11.611 -6.566 -2.145 1.00 1.21 H new ATOM 0 HG2 PRO A 50 -12.937 -8.924 -3.601 1.00 1.25 H new ATOM 0 HG3 PRO A 50 -12.613 -7.322 -4.232 1.00 1.25 H new ATOM 0 HD2 PRO A 50 -10.859 -9.377 -4.681 1.00 1.03 H new ATOM 0 HD3 PRO A 50 -10.282 -7.735 -4.477 1.00 1.03 H new ATOM 765 N GLU A 51 -10.874 -10.871 -0.699 1.00 1.13 N ATOM 766 CA GLU A 51 -11.289 -12.076 0.001 1.00 1.31 C ATOM 767 C GLU A 51 -10.210 -12.443 1.019 1.00 1.28 C ATOM 768 O GLU A 51 -10.439 -12.424 2.226 1.00 1.79 O ATOM 769 CB GLU A 51 -11.523 -13.217 -1.001 1.00 1.57 C ATOM 770 CG GLU A 51 -12.481 -12.810 -2.127 1.00 2.04 C ATOM 771 CD GLU A 51 -12.952 -14.014 -2.934 1.00 2.74 C ATOM 772 OE1 GLU A 51 -12.203 -15.014 -2.955 1.00 3.03 O ATOM 773 OE2 GLU A 51 -14.057 -13.914 -3.509 1.00 3.80 O ATOM 0 H GLU A 51 -9.900 -10.907 -0.999 1.00 1.13 H new ATOM 0 HA GLU A 51 -12.229 -11.903 0.525 1.00 1.31 H new ATOM 0 HB2 GLU A 51 -10.569 -13.523 -1.430 1.00 1.57 H new ATOM 0 HB3 GLU A 51 -11.928 -14.082 -0.476 1.00 1.57 H new ATOM 0 HG2 GLU A 51 -13.344 -12.297 -1.702 1.00 2.04 H new ATOM 0 HG3 GLU A 51 -11.983 -12.101 -2.789 1.00 2.04 H new ATOM 780 N ILE A 52 -9.012 -12.769 0.526 1.00 1.14 N ATOM 781 CA ILE A 52 -7.892 -13.169 1.369 1.00 1.32 C ATOM 782 C ILE A 52 -7.348 -11.991 2.170 1.00 1.18 C ATOM 783 O ILE A 52 -6.860 -12.171 3.290 1.00 1.58 O ATOM 784 CB ILE A 52 -6.814 -13.895 0.542 1.00 1.52 C ATOM 785 CG1 ILE A 52 -6.063 -12.998 -0.455 1.00 1.57 C ATOM 786 CG2 ILE A 52 -7.423 -15.101 -0.186 1.00 2.05 C ATOM 787 CD1 ILE A 52 -4.748 -12.486 0.149 1.00 2.23 C ATOM 0 H ILE A 52 -8.795 -12.762 -0.471 1.00 1.14 H new ATOM 0 HA ILE A 52 -8.252 -13.888 2.105 1.00 1.32 H new ATOM 0 HB ILE A 52 -6.066 -14.226 1.263 1.00 1.52 H new ATOM 0 HG12 ILE A 52 -5.855 -13.557 -1.367 1.00 1.57 H new ATOM 0 HG13 ILE A 52 -6.692 -12.153 -0.735 1.00 1.57 H new ATOM 0 HG21 ILE A 52 -6.650 -15.604 -0.766 1.00 2.05 H new ATOM 0 HG22 ILE A 52 -7.838 -15.795 0.545 1.00 2.05 H new ATOM 0 HG23 ILE A 52 -8.214 -14.761 -0.854 1.00 2.05 H new ATOM 0 HD11 ILE A 52 -4.236 -11.854 -0.577 1.00 2.23 H new ATOM 0 HD12 ILE A 52 -4.961 -11.907 1.048 1.00 2.23 H new ATOM 0 HD13 ILE A 52 -4.111 -13.333 0.405 1.00 2.23 H new ATOM 799 N ILE A 53 -7.385 -10.804 1.572 1.00 0.77 N ATOM 800 CA ILE A 53 -6.800 -9.588 2.107 1.00 0.73 C ATOM 801 C ILE A 53 -7.839 -8.471 2.148 1.00 0.63 C ATOM 802 O ILE A 53 -8.836 -8.496 1.429 1.00 0.70 O ATOM 803 CB ILE A 53 -5.550 -9.248 1.283 1.00 0.80 C ATOM 804 CG1 ILE A 53 -4.812 -8.008 1.786 1.00 1.22 C ATOM 805 CG2 ILE A 53 -5.850 -9.110 -0.208 1.00 0.81 C ATOM 806 CD1 ILE A 53 -3.342 -8.111 1.387 1.00 1.86 C ATOM 0 H ILE A 53 -7.840 -10.662 0.670 1.00 0.77 H new ATOM 0 HA ILE A 53 -6.483 -9.724 3.141 1.00 0.73 H new ATOM 0 HB ILE A 53 -4.887 -10.102 1.422 1.00 0.80 H new ATOM 0 HG12 ILE A 53 -5.256 -7.107 1.361 1.00 1.22 H new ATOM 0 HG13 ILE A 53 -4.904 -7.928 2.869 1.00 1.22 H new ATOM 0 HG21 ILE A 53 -4.931 -8.869 -0.743 1.00 0.81 H new ATOM 0 HG22 ILE A 53 -6.255 -10.049 -0.586 1.00 0.81 H new ATOM 0 HG23 ILE A 53 -6.578 -8.313 -0.360 1.00 0.81 H new ATOM 0 HD11 ILE A 53 -2.806 -7.230 1.741 1.00 1.86 H new ATOM 0 HD12 ILE A 53 -2.906 -9.005 1.833 1.00 1.86 H new ATOM 0 HD13 ILE A 53 -3.263 -8.171 0.302 1.00 1.86 H new ATOM 818 N GLY A 54 -7.599 -7.501 3.028 1.00 0.77 N ATOM 819 CA GLY A 54 -8.427 -6.338 3.248 1.00 0.73 C ATOM 820 C GLY A 54 -7.525 -5.241 3.806 1.00 0.53 C ATOM 821 O GLY A 54 -6.335 -5.492 4.021 1.00 0.59 O ATOM 0 H GLY A 54 -6.778 -7.515 3.633 1.00 0.77 H new ATOM 0 HA2 GLY A 54 -8.893 -6.016 2.317 1.00 0.73 H new ATOM 0 HA3 GLY A 54 -9.233 -6.566 3.946 1.00 0.73 H new ATOM 825 N PRO A 55 -8.070 -4.043 4.060 1.00 0.55 N ATOM 826 CA PRO A 55 -7.300 -2.890 4.497 1.00 0.63 C ATOM 827 C PRO A 55 -6.442 -3.220 5.717 1.00 0.68 C ATOM 828 O PRO A 55 -5.249 -2.947 5.715 1.00 0.78 O ATOM 829 CB PRO A 55 -8.318 -1.771 4.751 1.00 0.80 C ATOM 830 CG PRO A 55 -9.658 -2.495 4.885 1.00 0.71 C ATOM 831 CD PRO A 55 -9.484 -3.718 3.987 1.00 0.62 C ATOM 0 HA PRO A 55 -6.581 -2.572 3.742 1.00 0.63 H new ATOM 0 HB2 PRO A 55 -8.076 -1.213 5.655 1.00 0.80 H new ATOM 0 HB3 PRO A 55 -8.334 -1.055 3.929 1.00 0.80 H new ATOM 0 HG2 PRO A 55 -9.861 -2.779 5.918 1.00 0.71 H new ATOM 0 HG3 PRO A 55 -10.488 -1.870 4.557 1.00 0.71 H new ATOM 0 HD2 PRO A 55 -10.098 -4.550 4.331 1.00 0.62 H new ATOM 0 HD3 PRO A 55 -9.786 -3.501 2.962 1.00 0.62 H new ATOM 839 N ARG A 56 -7.035 -3.815 6.756 1.00 0.71 N ATOM 840 CA ARG A 56 -6.337 -4.094 8.005 1.00 0.79 C ATOM 841 C ARG A 56 -5.020 -4.858 7.815 1.00 0.79 C ATOM 842 O ARG A 56 -4.021 -4.500 8.436 1.00 0.87 O ATOM 843 CB ARG A 56 -7.276 -4.815 8.987 1.00 0.86 C ATOM 844 CG ARG A 56 -8.016 -3.806 9.877 1.00 1.77 C ATOM 845 CD ARG A 56 -7.087 -3.377 11.020 1.00 3.08 C ATOM 846 NE ARG A 56 -7.587 -2.210 11.759 1.00 4.29 N ATOM 847 CZ ARG A 56 -6.888 -1.585 12.723 1.00 5.90 C ATOM 848 NH1 ARG A 56 -5.699 -2.062 13.113 1.00 6.79 N ATOM 849 NH2 ARG A 56 -7.382 -0.482 13.296 1.00 7.10 N ATOM 0 H ARG A 56 -8.010 -4.114 6.751 1.00 0.71 H new ATOM 0 HA ARG A 56 -6.050 -3.132 8.430 1.00 0.79 H new ATOM 0 HB2 ARG A 56 -7.998 -5.415 8.433 1.00 0.86 H new ATOM 0 HB3 ARG A 56 -6.701 -5.502 9.609 1.00 0.86 H new ATOM 0 HG2 ARG A 56 -8.319 -2.938 9.291 1.00 1.77 H new ATOM 0 HG3 ARG A 56 -8.926 -4.253 10.278 1.00 1.77 H new ATOM 0 HD2 ARG A 56 -6.961 -4.211 11.711 1.00 3.08 H new ATOM 0 HD3 ARG A 56 -6.102 -3.148 10.614 1.00 3.08 H new ATOM 0 HE ARG A 56 -8.515 -1.854 11.528 1.00 4.29 H new ATOM 0 HH11 ARG A 56 -5.320 -2.903 12.678 1.00 6.79 H new ATOM 0 HH12 ARG A 56 -5.173 -1.584 13.845 1.00 6.79 H new ATOM 0 HH21 ARG A 56 -8.288 -0.116 13.002 1.00 7.10 H new ATOM 0 HH22 ARG A 56 -6.853 -0.007 14.027 1.00 7.10 H new ATOM 863 N ASP A 57 -5.012 -5.902 6.979 1.00 0.74 N ATOM 864 CA ASP A 57 -3.824 -6.724 6.755 1.00 0.76 C ATOM 865 C ASP A 57 -2.690 -5.845 6.217 1.00 0.74 C ATOM 866 O ASP A 57 -1.653 -5.667 6.857 1.00 0.71 O ATOM 867 CB ASP A 57 -4.190 -7.863 5.792 1.00 0.77 C ATOM 868 CG ASP A 57 -3.015 -8.779 5.467 1.00 2.61 C ATOM 869 OD1 ASP A 57 -2.236 -9.065 6.394 1.00 3.70 O ATOM 870 OD2 ASP A 57 -2.935 -9.243 4.302 1.00 3.91 O ATOM 0 H ASP A 57 -5.827 -6.198 6.442 1.00 0.74 H new ATOM 0 HA ASP A 57 -3.473 -7.169 7.686 1.00 0.76 H new ATOM 0 HB2 ASP A 57 -4.993 -8.456 6.230 1.00 0.77 H new ATOM 0 HB3 ASP A 57 -4.576 -7.437 4.866 1.00 0.77 H new ATOM 875 N ILE A 58 -2.947 -5.225 5.059 1.00 0.77 N ATOM 876 CA ILE A 58 -2.059 -4.254 4.427 1.00 0.75 C ATOM 877 C ILE A 58 -1.560 -3.253 5.469 1.00 0.78 C ATOM 878 O ILE A 58 -0.362 -3.016 5.616 1.00 0.81 O ATOM 879 CB ILE A 58 -2.818 -3.500 3.318 1.00 0.69 C ATOM 880 CG1 ILE A 58 -3.283 -4.414 2.178 1.00 0.54 C ATOM 881 CG2 ILE A 58 -1.957 -2.356 2.766 1.00 0.78 C ATOM 882 CD1 ILE A 58 -4.465 -3.766 1.455 1.00 1.38 C ATOM 0 H ILE A 58 -3.800 -5.392 4.526 1.00 0.77 H new ATOM 0 HA ILE A 58 -1.208 -4.780 3.993 1.00 0.75 H new ATOM 0 HB ILE A 58 -3.718 -3.092 3.778 1.00 0.69 H new ATOM 0 HG12 ILE A 58 -2.465 -4.586 1.479 1.00 0.54 H new ATOM 0 HG13 ILE A 58 -3.574 -5.387 2.573 1.00 0.54 H new ATOM 0 HG21 ILE A 58 -2.506 -1.832 1.983 1.00 0.78 H new ATOM 0 HG22 ILE A 58 -1.718 -1.660 3.570 1.00 0.78 H new ATOM 0 HG23 ILE A 58 -1.034 -2.762 2.352 1.00 0.78 H new ATOM 0 HD11 ILE A 58 -4.796 -4.415 0.644 1.00 1.38 H new ATOM 0 HD12 ILE A 58 -5.284 -3.617 2.158 1.00 1.38 H new ATOM 0 HD13 ILE A 58 -4.158 -2.803 1.046 1.00 1.38 H new ATOM 894 N ILE A 59 -2.505 -2.628 6.166 1.00 0.77 N ATOM 895 CA ILE A 59 -2.230 -1.553 7.095 1.00 0.74 C ATOM 896 C ILE A 59 -1.290 -2.027 8.191 1.00 0.71 C ATOM 897 O ILE A 59 -0.302 -1.355 8.455 1.00 0.69 O ATOM 898 CB ILE A 59 -3.552 -0.987 7.629 1.00 0.72 C ATOM 899 CG1 ILE A 59 -4.178 -0.110 6.535 1.00 0.81 C ATOM 900 CG2 ILE A 59 -3.418 -0.249 8.972 1.00 0.67 C ATOM 901 CD1 ILE A 59 -5.646 0.167 6.824 1.00 0.77 C ATOM 0 H ILE A 59 -3.495 -2.863 6.095 1.00 0.77 H new ATOM 0 HA ILE A 59 -1.715 -0.738 6.587 1.00 0.74 H new ATOM 0 HB ILE A 59 -4.214 -1.822 7.858 1.00 0.72 H new ATOM 0 HG12 ILE A 59 -3.634 0.832 6.465 1.00 0.81 H new ATOM 0 HG13 ILE A 59 -4.082 -0.606 5.569 1.00 0.81 H new ATOM 0 HG21 ILE A 59 -4.395 0.121 9.283 1.00 0.67 H new ATOM 0 HG22 ILE A 59 -3.033 -0.934 9.727 1.00 0.67 H new ATOM 0 HG23 ILE A 59 -2.731 0.590 8.859 1.00 0.67 H new ATOM 0 HD11 ILE A 59 -6.061 0.790 6.032 1.00 0.77 H new ATOM 0 HD12 ILE A 59 -6.192 -0.775 6.869 1.00 0.77 H new ATOM 0 HD13 ILE A 59 -5.737 0.685 7.779 1.00 0.77 H new ATOM 913 N HIS A 60 -1.556 -3.179 8.812 1.00 0.73 N ATOM 914 CA HIS A 60 -0.695 -3.683 9.875 1.00 0.73 C ATOM 915 C HIS A 60 0.727 -3.829 9.344 1.00 0.65 C ATOM 916 O HIS A 60 1.700 -3.468 10.009 1.00 0.61 O ATOM 917 CB HIS A 60 -1.214 -5.027 10.396 1.00 0.92 C ATOM 918 CG HIS A 60 -2.565 -4.975 11.067 1.00 1.24 C ATOM 919 ND1 HIS A 60 -3.384 -6.057 11.283 1.00 3.11 N ATOM 920 CD2 HIS A 60 -3.176 -3.878 11.616 1.00 1.29 C ATOM 921 CE1 HIS A 60 -4.461 -5.621 11.959 1.00 3.07 C ATOM 922 NE2 HIS A 60 -4.383 -4.297 12.188 1.00 1.77 N ATOM 0 H HIS A 60 -2.356 -3.774 8.596 1.00 0.73 H new ATOM 0 HA HIS A 60 -0.699 -2.977 10.705 1.00 0.73 H new ATOM 0 HB2 HIS A 60 -1.267 -5.727 9.562 1.00 0.92 H new ATOM 0 HB3 HIS A 60 -0.489 -5.429 11.104 1.00 0.92 H new ATOM 0 HD1 HIS A 60 -3.207 -7.016 10.985 1.00 3.11 H new ATOM 0 HD2 HIS A 60 -2.794 -2.868 11.609 1.00 1.29 H new ATOM 0 HE1 HIS A 60 -5.280 -6.250 12.276 1.00 3.07 H new ATOM 930 N THR A 61 0.840 -4.336 8.118 1.00 0.69 N ATOM 931 CA THR A 61 2.139 -4.484 7.493 1.00 0.76 C ATOM 932 C THR A 61 2.807 -3.117 7.299 1.00 0.66 C ATOM 933 O THR A 61 3.948 -2.935 7.715 1.00 0.75 O ATOM 934 CB THR A 61 1.989 -5.313 6.215 1.00 0.97 C ATOM 935 OG1 THR A 61 1.550 -6.603 6.589 1.00 1.19 O ATOM 936 CG2 THR A 61 3.313 -5.434 5.451 1.00 1.10 C ATOM 0 H THR A 61 0.053 -4.646 7.548 1.00 0.69 H new ATOM 0 HA THR A 61 2.821 -5.035 8.140 1.00 0.76 H new ATOM 0 HB THR A 61 1.275 -4.819 5.556 1.00 0.97 H new ATOM 0 HG1 THR A 61 0.581 -6.589 6.736 1.00 1.19 H new ATOM 0 HG21 THR A 61 3.161 -6.030 4.551 1.00 1.10 H new ATOM 0 HG22 THR A 61 3.665 -4.440 5.173 1.00 1.10 H new ATOM 0 HG23 THR A 61 4.056 -5.918 6.085 1.00 1.10 H new ATOM 944 N ILE A 62 2.119 -2.143 6.699 1.00 0.56 N ATOM 945 CA ILE A 62 2.705 -0.828 6.445 1.00 0.51 C ATOM 946 C ILE A 62 3.071 -0.118 7.757 1.00 0.50 C ATOM 947 O ILE A 62 4.175 0.413 7.877 1.00 0.56 O ATOM 948 CB ILE A 62 1.792 0.005 5.532 1.00 0.50 C ATOM 949 CG1 ILE A 62 1.691 -0.673 4.152 1.00 0.55 C ATOM 950 CG2 ILE A 62 2.359 1.424 5.369 1.00 0.52 C ATOM 951 CD1 ILE A 62 0.649 -0.003 3.257 1.00 1.14 C ATOM 0 H ILE A 62 1.155 -2.242 6.380 1.00 0.56 H new ATOM 0 HA ILE A 62 3.644 -0.958 5.907 1.00 0.51 H new ATOM 0 HB ILE A 62 0.801 0.070 5.982 1.00 0.50 H new ATOM 0 HG12 ILE A 62 2.664 -0.642 3.661 1.00 0.55 H new ATOM 0 HG13 ILE A 62 1.434 -1.724 4.283 1.00 0.55 H new ATOM 0 HG21 ILE A 62 1.704 2.005 4.720 1.00 0.52 H new ATOM 0 HG22 ILE A 62 2.422 1.905 6.345 1.00 0.52 H new ATOM 0 HG23 ILE A 62 3.353 1.370 4.926 1.00 0.52 H new ATOM 0 HD11 ILE A 62 0.613 -0.514 2.295 1.00 1.14 H new ATOM 0 HD12 ILE A 62 -0.330 -0.058 3.734 1.00 1.14 H new ATOM 0 HD13 ILE A 62 0.920 1.042 3.103 1.00 1.14 H new ATOM 963 N GLU A 63 2.186 -0.150 8.757 1.00 0.46 N ATOM 964 CA GLU A 63 2.483 0.302 10.111 1.00 0.52 C ATOM 965 C GLU A 63 3.800 -0.327 10.574 1.00 0.52 C ATOM 966 O GLU A 63 4.705 0.374 11.020 1.00 0.56 O ATOM 967 CB GLU A 63 1.333 -0.079 11.056 1.00 0.64 C ATOM 968 CG GLU A 63 0.040 0.710 10.781 1.00 1.09 C ATOM 969 CD GLU A 63 0.035 2.124 11.352 1.00 2.32 C ATOM 970 OE1 GLU A 63 1.007 2.477 12.054 1.00 3.36 O ATOM 971 OE2 GLU A 63 -0.969 2.819 11.089 1.00 3.34 O ATOM 0 H GLU A 63 1.233 -0.495 8.644 1.00 0.46 H new ATOM 0 HA GLU A 63 2.586 1.387 10.124 1.00 0.52 H new ATOM 0 HB2 GLU A 63 1.129 -1.145 10.959 1.00 0.64 H new ATOM 0 HB3 GLU A 63 1.645 0.093 12.086 1.00 0.64 H new ATOM 0 HG2 GLU A 63 -0.116 0.765 9.704 1.00 1.09 H new ATOM 0 HG3 GLU A 63 -0.803 0.159 11.198 1.00 1.09 H new ATOM 978 N SER A 64 3.945 -1.646 10.407 1.00 0.53 N ATOM 979 CA SER A 64 5.172 -2.347 10.769 1.00 0.60 C ATOM 980 C SER A 64 6.405 -1.895 9.968 1.00 0.64 C ATOM 981 O SER A 64 7.517 -2.202 10.397 1.00 0.77 O ATOM 982 CB SER A 64 4.985 -3.865 10.665 1.00 0.72 C ATOM 983 OG SER A 64 6.073 -4.523 11.288 1.00 1.98 O ATOM 0 H SER A 64 3.219 -2.249 10.020 1.00 0.53 H new ATOM 0 HA SER A 64 5.372 -2.079 11.806 1.00 0.60 H new ATOM 0 HB2 SER A 64 4.049 -4.159 11.140 1.00 0.72 H new ATOM 0 HB3 SER A 64 4.919 -4.162 9.618 1.00 0.72 H new ATOM 0 HG SER A 64 6.875 -3.964 11.221 1.00 1.98 H new ATOM 989 N LEU A 65 6.250 -1.209 8.828 1.00 0.74 N ATOM 990 CA LEU A 65 7.369 -0.590 8.116 1.00 0.84 C ATOM 991 C LEU A 65 7.684 0.801 8.679 1.00 0.87 C ATOM 992 O LEU A 65 8.756 1.337 8.407 1.00 1.01 O ATOM 993 CB LEU A 65 7.081 -0.471 6.611 1.00 0.88 C ATOM 994 CG LEU A 65 6.754 -1.788 5.895 1.00 0.91 C ATOM 995 CD1 LEU A 65 6.431 -1.489 4.426 1.00 1.11 C ATOM 996 CD2 LEU A 65 7.910 -2.792 5.974 1.00 1.01 C ATOM 0 H LEU A 65 5.346 -1.069 8.376 1.00 0.74 H new ATOM 0 HA LEU A 65 8.232 -1.240 8.261 1.00 0.84 H new ATOM 0 HB2 LEU A 65 6.246 0.215 6.472 1.00 0.88 H new ATOM 0 HB3 LEU A 65 7.948 -0.020 6.127 1.00 0.88 H new ATOM 0 HG LEU A 65 5.896 -2.240 6.394 1.00 0.91 H new ATOM 0 HD11 LEU A 65 6.197 -2.419 3.908 1.00 1.11 H new ATOM 0 HD12 LEU A 65 5.574 -0.818 4.371 1.00 1.11 H new ATOM 0 HD13 LEU A 65 7.292 -1.017 3.953 1.00 1.11 H new ATOM 0 HD21 LEU A 65 7.632 -3.708 5.453 1.00 1.01 H new ATOM 0 HD22 LEU A 65 8.797 -2.364 5.506 1.00 1.01 H new ATOM 0 HD23 LEU A 65 8.124 -3.019 7.018 1.00 1.01 H new ATOM 1008 N GLY A 66 6.765 1.391 9.449 1.00 0.85 N ATOM 1009 CA GLY A 66 6.927 2.710 10.037 1.00 0.85 C ATOM 1010 C GLY A 66 6.478 3.813 9.081 1.00 0.72 C ATOM 1011 O GLY A 66 7.128 4.853 8.995 1.00 0.81 O ATOM 0 H GLY A 66 5.874 0.952 9.681 1.00 0.85 H new ATOM 0 HA2 GLY A 66 6.350 2.771 10.960 1.00 0.85 H new ATOM 0 HA3 GLY A 66 7.972 2.863 10.304 1.00 0.85 H new ATOM 1015 N PHE A 67 5.347 3.605 8.397 1.00 0.57 N ATOM 1016 CA PHE A 67 4.671 4.628 7.606 1.00 0.48 C ATOM 1017 C PHE A 67 3.188 4.575 7.972 1.00 0.44 C ATOM 1018 O PHE A 67 2.712 3.509 8.350 1.00 0.50 O ATOM 1019 CB PHE A 67 4.849 4.353 6.106 1.00 0.49 C ATOM 1020 CG PHE A 67 6.242 3.949 5.659 1.00 0.54 C ATOM 1021 CD1 PHE A 67 7.336 4.809 5.871 1.00 1.85 C ATOM 1022 CD2 PHE A 67 6.447 2.708 5.025 1.00 1.94 C ATOM 1023 CE1 PHE A 67 8.617 4.445 5.422 1.00 1.87 C ATOM 1024 CE2 PHE A 67 7.723 2.354 4.560 1.00 1.96 C ATOM 1025 CZ PHE A 67 8.804 3.231 4.738 1.00 0.66 C ATOM 0 H PHE A 67 4.871 2.703 8.380 1.00 0.57 H new ATOM 0 HA PHE A 67 5.091 5.611 7.816 1.00 0.48 H new ATOM 0 HB2 PHE A 67 4.154 3.564 5.818 1.00 0.49 H new ATOM 0 HB3 PHE A 67 4.559 5.249 5.557 1.00 0.49 H new ATOM 0 HD1 PHE A 67 7.191 5.751 6.380 1.00 1.85 H new ATOM 0 HD2 PHE A 67 5.619 2.026 4.896 1.00 1.94 H new ATOM 0 HE1 PHE A 67 9.458 5.098 5.602 1.00 1.87 H new ATOM 0 HE2 PHE A 67 7.873 1.406 4.065 1.00 1.96 H new ATOM 0 HZ PHE A 67 9.778 2.974 4.350 1.00 0.66 H new ATOM 1035 N GLU A 68 2.461 5.686 7.840 1.00 0.45 N ATOM 1036 CA GLU A 68 1.041 5.771 8.131 1.00 0.44 C ATOM 1037 C GLU A 68 0.245 5.446 6.858 1.00 0.46 C ATOM 1038 O GLU A 68 0.242 6.272 5.946 1.00 0.62 O ATOM 1039 CB GLU A 68 0.707 7.212 8.530 1.00 0.61 C ATOM 1040 CG GLU A 68 1.577 7.874 9.610 1.00 1.08 C ATOM 1041 CD GLU A 68 1.284 9.369 9.652 1.00 1.81 C ATOM 1042 OE1 GLU A 68 0.200 9.767 9.160 1.00 2.39 O ATOM 1043 OE2 GLU A 68 2.172 10.152 10.063 1.00 2.71 O ATOM 0 H GLU A 68 2.859 6.569 7.520 1.00 0.45 H new ATOM 0 HA GLU A 68 0.790 5.074 8.930 1.00 0.44 H new ATOM 0 HB2 GLU A 68 0.759 7.829 7.633 1.00 0.61 H new ATOM 0 HB3 GLU A 68 -0.328 7.234 8.873 1.00 0.61 H new ATOM 0 HG2 GLU A 68 1.373 7.425 10.582 1.00 1.08 H new ATOM 0 HG3 GLU A 68 2.632 7.705 9.396 1.00 1.08 H new ATOM 1050 N PRO A 69 -0.446 4.302 6.744 1.00 0.46 N ATOM 1051 CA PRO A 69 -1.250 3.988 5.571 1.00 0.53 C ATOM 1052 C PRO A 69 -2.605 4.699 5.651 1.00 0.56 C ATOM 1053 O PRO A 69 -3.627 4.089 5.966 1.00 1.00 O ATOM 1054 CB PRO A 69 -1.394 2.469 5.605 1.00 0.59 C ATOM 1055 CG PRO A 69 -1.420 2.167 7.100 1.00 0.58 C ATOM 1056 CD PRO A 69 -0.486 3.212 7.703 1.00 0.54 C ATOM 0 HA PRO A 69 -0.798 4.323 4.638 1.00 0.53 H new ATOM 0 HB2 PRO A 69 -2.306 2.138 5.109 1.00 0.59 H new ATOM 0 HB3 PRO A 69 -0.562 1.972 5.106 1.00 0.59 H new ATOM 0 HG2 PRO A 69 -2.428 2.250 7.507 1.00 0.58 H new ATOM 0 HG3 PRO A 69 -1.074 1.155 7.309 1.00 0.58 H new ATOM 0 HD2 PRO A 69 -0.854 3.555 8.670 1.00 0.54 H new ATOM 0 HD3 PRO A 69 0.509 2.799 7.868 1.00 0.54 H new ATOM 1064 N SER A 70 -2.639 5.998 5.351 1.00 0.56 N ATOM 1065 CA SER A 70 -3.854 6.781 5.512 1.00 0.64 C ATOM 1066 C SER A 70 -4.796 6.508 4.334 1.00 0.56 C ATOM 1067 O SER A 70 -4.631 7.045 3.240 1.00 0.48 O ATOM 1068 CB SER A 70 -3.506 8.260 5.653 1.00 0.82 C ATOM 1069 OG SER A 70 -4.629 9.009 6.076 1.00 1.81 O ATOM 0 H SER A 70 -1.840 6.524 4.997 1.00 0.56 H new ATOM 0 HA SER A 70 -4.374 6.488 6.424 1.00 0.64 H new ATOM 0 HB2 SER A 70 -2.694 8.379 6.371 1.00 0.82 H new ATOM 0 HB3 SER A 70 -3.147 8.645 4.699 1.00 0.82 H new ATOM 0 HG SER A 70 -4.380 9.953 6.160 1.00 1.81 H new ATOM 1075 N LEU A 71 -5.768 5.630 4.567 1.00 0.75 N ATOM 1076 CA LEU A 71 -6.715 5.103 3.586 1.00 0.90 C ATOM 1077 C LEU A 71 -7.736 6.148 3.106 1.00 1.03 C ATOM 1078 O LEU A 71 -8.939 5.971 3.284 1.00 1.57 O ATOM 1079 CB LEU A 71 -7.388 3.839 4.153 1.00 1.32 C ATOM 1080 CG LEU A 71 -8.164 4.080 5.466 1.00 1.50 C ATOM 1081 CD1 LEU A 71 -9.561 3.452 5.381 1.00 1.56 C ATOM 1082 CD2 LEU A 71 -7.435 3.481 6.675 1.00 2.76 C ATOM 0 H LEU A 71 -5.926 5.245 5.498 1.00 0.75 H new ATOM 0 HA LEU A 71 -6.157 4.833 2.690 1.00 0.90 H new ATOM 0 HB2 LEU A 71 -8.073 3.437 3.406 1.00 1.32 H new ATOM 0 HB3 LEU A 71 -6.625 3.080 4.327 1.00 1.32 H new ATOM 0 HG LEU A 71 -8.240 5.159 5.599 1.00 1.50 H new ATOM 0 HD11 LEU A 71 -10.097 3.629 6.313 1.00 1.56 H new ATOM 0 HD12 LEU A 71 -10.112 3.901 4.555 1.00 1.56 H new ATOM 0 HD13 LEU A 71 -9.468 2.379 5.215 1.00 1.56 H new ATOM 0 HD21 LEU A 71 -8.013 3.672 7.579 1.00 2.76 H new ATOM 0 HD22 LEU A 71 -7.323 2.406 6.536 1.00 2.76 H new ATOM 0 HD23 LEU A 71 -6.451 3.939 6.770 1.00 2.76 H new ATOM 1094 N VAL A 72 -7.265 7.232 2.485 1.00 1.06 N ATOM 1095 CA VAL A 72 -8.122 8.302 1.987 1.00 1.26 C ATOM 1096 C VAL A 72 -8.714 7.906 0.627 1.00 1.28 C ATOM 1097 O VAL A 72 -9.881 7.532 0.552 1.00 2.50 O ATOM 1098 CB VAL A 72 -7.333 9.626 1.941 1.00 1.68 C ATOM 1099 CG1 VAL A 72 -8.225 10.793 1.498 1.00 2.46 C ATOM 1100 CG2 VAL A 72 -6.754 9.974 3.320 1.00 2.49 C ATOM 0 H VAL A 72 -6.272 7.390 2.314 1.00 1.06 H new ATOM 0 HA VAL A 72 -8.962 8.459 2.663 1.00 1.26 H new ATOM 0 HB VAL A 72 -6.527 9.481 1.222 1.00 1.68 H new ATOM 0 HG11 VAL A 72 -7.638 11.711 1.476 1.00 2.46 H new ATOM 0 HG12 VAL A 72 -8.620 10.591 0.503 1.00 2.46 H new ATOM 0 HG13 VAL A 72 -9.051 10.907 2.200 1.00 2.46 H new ATOM 0 HG21 VAL A 72 -6.203 10.912 3.257 1.00 2.49 H new ATOM 0 HG22 VAL A 72 -7.566 10.078 4.040 1.00 2.49 H new ATOM 0 HG23 VAL A 72 -6.082 9.179 3.643 1.00 2.49 H new