USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -76:sc= 1.14 USER MOD Set 1.2: A 57 SER OG : rot -4:sc= 0.118 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 165:sc= 0.488 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 126:sc= 0.328 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= -0.0322 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -154:sc=-3.81e-05 (180deg=-0.129) USER MOD Single : A 1 MET N :NH3+ -161:sc= 2.51 (180deg=2.35) USER MOD Single : A 2 GLN : amide:sc= -0.0289 X(o=-0.029,f=-0.29) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 0.994 (180deg=0.378) USER MOD Single : A 14 THR OG1 : rot -95:sc= 0.0979 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0012 USER MOD Single : A 25 ASN : amide:sc= -0.482 X(o=-0.48,f=-0.78) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= 1.16 (180deg=-0.207!) USER MOD Single : A 29 LYS NZ :NH3+ 174:sc= 0.301 (180deg=0.282) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 33 LYS NZ :NH3+ -111:sc= 1.27 (180deg=-0.328) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 41 GLN : amide:sc= 0.149 K(o=0.15,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.131 K(o=-0.13,f=-0.65) USER MOD Single : A 59 TYR OH : rot 15:sc= 0.449 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -146:sc= 0.169 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.314 -7.160 -4.960 1.00 9.67 N ATOM 2 CA MET A 1 11.258 -7.373 -3.432 1.00 10.38 C ATOM 3 C MET A 1 9.891 -7.592 -2.910 1.00 9.62 C ATOM 4 O MET A 1 8.903 -7.110 -3.465 1.00 9.62 O ATOM 5 CB MET A 1 11.962 -6.220 -2.655 1.00 13.77 C ATOM 6 CG MET A 1 11.311 -4.845 -2.436 1.00 16.29 C ATOM 7 SD MET A 1 12.334 -3.643 -1.561 1.00 17.17 S ATOM 8 CE MET A 1 10.796 -2.617 -1.471 1.00 16.11 C ATOM 0 H1 MET A 1 12.282 -7.333 -5.299 1.00 9.67 H new ATOM 0 H2 MET A 1 10.660 -7.820 -5.427 1.00 9.67 H new ATOM 0 H3 MET A 1 11.038 -6.183 -5.185 1.00 9.67 H new ATOM 0 HA MET A 1 11.810 -8.297 -3.257 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.200 -6.612 -1.666 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.910 -6.038 -3.162 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.040 -4.430 -3.407 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.384 -4.984 -1.879 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.065 -1.564 -1.393 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.201 -2.774 -2.371 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.215 -2.909 -0.596 1.00 16.11 H new ATOM 20 N GLN A 2 9.866 -8.386 -1.854 1.00 9.27 N ATOM 21 CA GLN A 2 8.617 -8.769 -1.256 1.00 9.07 C ATOM 22 C GLN A 2 8.144 -7.858 -0.162 1.00 8.72 C ATOM 23 O GLN A 2 8.951 -7.458 0.614 1.00 8.22 O ATOM 24 CB GLN A 2 8.578 -10.296 -0.786 1.00 14.46 C ATOM 25 CG GLN A 2 9.870 -10.761 -0.126 1.00 17.01 C ATOM 26 CD GLN A 2 9.507 -12.047 0.642 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.550 -12.245 1.403 1.00 21.89 O ATOM 28 NE2 GLN A 2 10.430 -13.069 0.440 1.00 19.49 N ATOM 0 H GLN A 2 10.695 -8.771 -1.402 1.00 9.27 H new ATOM 0 HA GLN A 2 7.904 -8.659 -2.073 1.00 9.07 H new ATOM 0 HB2 GLN A 2 7.753 -10.432 -0.087 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.372 -10.929 -1.649 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.642 -10.954 -0.870 1.00 17.01 H new ATOM 0 HG3 GLN A 2 10.261 -9.999 0.549 1.00 17.01 H new ATOM 0 HE21 GLN A 2 11.224 -12.923 -0.183 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.312 -13.964 0.915 1.00 19.49 H new ATOM 37 N ILE A 3 6.859 -7.518 -0.112 1.00 5.87 N ATOM 38 CA ILE A 3 6.283 -6.714 1.010 1.00 5.07 C ATOM 39 C ILE A 3 4.947 -7.376 1.226 1.00 4.01 C ATOM 40 O ILE A 3 4.481 -8.192 0.435 1.00 4.61 O ATOM 41 CB ILE A 3 6.051 -5.163 0.772 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.103 -4.793 -0.464 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.379 -4.530 0.802 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.801 -3.321 -0.516 1.00 10.83 C ATOM 0 H ILE A 3 6.180 -7.778 -0.827 1.00 5.87 H new ATOM 0 HA ILE A 3 6.992 -6.715 1.838 1.00 5.07 H new ATOM 0 HB ILE A 3 5.443 -4.742 1.573 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.583 -5.099 -1.394 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.171 -5.353 -0.387 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.274 -3.457 0.642 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.846 -4.709 1.771 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.002 -4.955 0.015 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.155 -3.112 -1.369 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.297 -3.020 0.403 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.731 -2.762 -0.620 1.00 10.83 H new ATOM 56 N PHE A 4 4.341 -7.043 2.440 1.00 4.55 N ATOM 57 CA PHE A 4 3.090 -7.594 2.954 1.00 4.68 C ATOM 58 C PHE A 4 2.063 -6.492 3.215 1.00 5.30 C ATOM 59 O PHE A 4 2.324 -5.488 3.835 1.00 5.58 O ATOM 60 CB PHE A 4 3.342 -8.321 4.291 1.00 4.83 C ATOM 61 CG PHE A 4 4.350 -9.401 4.159 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.169 -10.503 3.272 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.578 -9.284 4.922 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.184 -11.434 3.105 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.612 -10.252 4.714 1.00 10.61 C ATOM 66 CZ PHE A 4 6.399 -11.303 3.803 1.00 8.90 C ATOM 0 H PHE A 4 4.754 -6.360 3.076 1.00 4.55 H new ATOM 0 HA PHE A 4 2.707 -8.283 2.201 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.679 -7.601 5.037 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.405 -8.743 4.656 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.241 -10.613 2.730 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.710 -8.482 5.633 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.040 -12.267 2.433 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.546 -10.176 5.251 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.185 -12.025 3.636 1.00 8.90 H new ATOM 76 N VAL A 5 0.802 -6.749 2.757 1.00 4.44 N ATOM 77 CA VAL A 5 -0.342 -5.897 3.050 1.00 3.87 C ATOM 78 C VAL A 5 -1.265 -6.637 3.909 1.00 4.93 C ATOM 79 O VAL A 5 -1.607 -7.767 3.542 1.00 6.84 O ATOM 80 CB VAL A 5 -1.089 -5.582 1.753 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.352 -4.710 2.034 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.153 -4.818 0.786 1.00 9.13 C ATOM 0 H VAL A 5 0.573 -7.556 2.177 1.00 4.44 H new ATOM 0 HA VAL A 5 0.004 -4.980 3.528 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.405 -6.524 1.304 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.865 -4.500 1.096 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -3.024 -5.248 2.703 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -2.050 -3.772 2.500 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.688 -4.595 -0.137 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.170 -3.887 1.252 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.718 -5.433 0.561 1.00 9.13 H new ATOM 92 N LYS A 6 -1.616 -6.126 5.079 1.00 6.04 N ATOM 93 CA LYS A 6 -2.510 -6.726 5.982 1.00 6.12 C ATOM 94 C LYS A 6 -3.703 -5.882 6.354 1.00 6.57 C ATOM 95 O LYS A 6 -3.694 -4.684 6.601 1.00 5.76 O ATOM 96 CB LYS A 6 -1.813 -7.110 7.291 1.00 7.45 C ATOM 97 CG LYS A 6 -0.631 -8.111 7.121 1.00 11.12 C ATOM 98 CD LYS A 6 -0.134 -8.588 8.466 1.00 14.54 C ATOM 99 CE LYS A 6 1.218 -9.318 8.414 1.00 18.84 C ATOM 100 NZ LYS A 6 1.137 -10.795 8.526 1.00 20.55 N ATOM 0 H LYS A 6 -1.251 -5.235 5.416 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.866 -7.600 5.437 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.440 -6.204 7.769 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.549 -7.547 7.966 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.954 -8.964 6.524 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.183 -7.631 6.577 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.046 -7.731 9.134 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.878 -9.255 8.900 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.714 -9.066 7.477 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.849 -8.941 9.219 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.041 -11.216 8.231 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.938 -11.058 9.512 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.375 -11.148 7.913 1.00 20.55 H new ATOM 114 N THR A 7 -4.884 -6.544 6.418 1.00 7.41 N ATOM 115 CA THR A 7 -6.122 -5.874 6.784 1.00 7.48 C ATOM 116 C THR A 7 -6.547 -6.030 8.226 1.00 8.75 C ATOM 117 O THR A 7 -6.050 -6.865 9.004 1.00 8.58 O ATOM 118 CB THR A 7 -7.290 -6.284 5.888 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.553 -7.671 5.931 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.007 -5.906 4.391 1.00 9.17 C ATOM 0 H THR A 7 -4.989 -7.539 6.218 1.00 7.41 H new ATOM 0 HA THR A 7 -5.876 -4.822 6.637 1.00 7.48 H new ATOM 0 HB THR A 7 -8.155 -5.744 6.272 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.309 -7.879 5.343 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.853 -6.208 3.773 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.864 -4.829 4.309 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.107 -6.419 4.050 1.00 9.17 H new ATOM 128 N LEU A 8 -7.363 -5.133 8.652 1.00 9.84 N ATOM 129 CA LEU A 8 -7.905 -5.024 9.981 1.00 14.15 C ATOM 130 C LEU A 8 -8.769 -6.254 10.383 1.00 17.37 C ATOM 131 O LEU A 8 -8.888 -6.601 11.543 1.00 17.01 O ATOM 132 CB LEU A 8 -8.724 -3.719 10.092 1.00 16.63 C ATOM 133 CG LEU A 8 -7.909 -2.413 9.901 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.923 -1.251 9.975 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.911 -2.226 11.058 1.00 18.59 C ATOM 0 H LEU A 8 -7.703 -4.392 8.039 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.069 -4.999 10.680 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.521 -3.744 9.349 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.202 -3.691 11.071 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.363 -2.446 8.958 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.400 -0.303 9.846 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.666 -1.366 9.186 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.419 -1.262 10.945 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.348 -1.305 10.908 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.454 -2.169 12.001 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.223 -3.071 11.086 1.00 18.59 H new ATOM 147 N THR A 9 -9.344 -6.956 9.397 1.00 18.33 N ATOM 148 CA THR A 9 -10.154 -8.127 9.577 1.00 19.24 C ATOM 149 C THR A 9 -9.330 -9.404 9.402 1.00 19.48 C ATOM 150 O THR A 9 -9.940 -10.460 9.360 1.00 23.14 O ATOM 151 CB THR A 9 -11.319 -8.271 8.564 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.896 -8.017 7.208 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.305 -7.179 8.885 1.00 19.70 C ATOM 0 H THR A 9 -9.241 -6.696 8.416 1.00 18.33 H new ATOM 0 HA THR A 9 -10.551 -8.001 10.584 1.00 19.24 H new ATOM 0 HB THR A 9 -11.716 -9.283 8.639 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.660 -8.120 6.602 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.148 -7.237 8.197 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.662 -7.300 9.908 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.819 -6.209 8.783 1.00 19.70 H new ATOM 161 N GLY A 10 -7.985 -9.385 9.407 1.00 19.43 N ATOM 162 CA GLY A 10 -7.148 -10.525 9.615 1.00 18.74 C ATOM 163 C GLY A 10 -6.614 -11.149 8.335 1.00 17.62 C ATOM 164 O GLY A 10 -6.240 -12.332 8.325 1.00 19.74 O ATOM 0 H GLY A 10 -7.454 -8.527 9.258 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.306 -10.234 10.243 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.710 -11.279 10.166 1.00 18.74 H new ATOM 168 N LYS A 11 -6.505 -10.406 7.227 1.00 13.56 N ATOM 169 CA LYS A 11 -6.152 -11.060 5.931 1.00 11.91 C ATOM 170 C LYS A 11 -4.784 -10.604 5.489 1.00 10.18 C ATOM 171 O LYS A 11 -4.575 -9.347 5.380 1.00 9.10 O ATOM 172 CB LYS A 11 -7.098 -10.680 4.806 1.00 13.43 C ATOM 173 CG LYS A 11 -6.937 -11.574 3.550 1.00 16.69 C ATOM 174 CD LYS A 11 -7.973 -11.178 2.498 1.00 17.92 C ATOM 175 CE LYS A 11 -7.924 -12.129 1.303 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.060 -11.904 0.352 1.00 21.93 N ATOM 0 H LYS A 11 -6.646 -9.397 7.183 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.204 -12.134 6.112 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.125 -10.748 5.164 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.925 -9.640 4.529 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.932 -11.467 3.142 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.062 -12.623 3.820 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.970 -11.192 2.939 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.787 -10.157 2.164 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.979 -11.998 0.775 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.950 -13.159 1.659 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.872 -12.407 -0.539 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.941 -12.263 0.773 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.157 -10.886 0.161 1.00 21.93 H new ATOM 190 N THR A 12 -3.769 -11.505 5.182 1.00 9.63 N ATOM 191 CA THR A 12 -2.485 -11.155 4.620 1.00 9.85 C ATOM 192 C THR A 12 -2.453 -11.406 3.147 1.00 11.66 C ATOM 193 O THR A 12 -2.661 -12.525 2.658 1.00 12.33 O ATOM 194 CB THR A 12 -1.239 -11.711 5.287 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.192 -11.401 6.672 1.00 10.91 O ATOM 196 CG2 THR A 12 0.081 -11.238 4.621 1.00 9.63 C ATOM 0 H THR A 12 -3.869 -12.508 5.340 1.00 9.63 H new ATOM 0 HA THR A 12 -2.420 -10.089 4.836 1.00 9.85 H new ATOM 0 HB THR A 12 -1.316 -12.791 5.157 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.075 -12.226 7.188 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.930 -11.673 5.148 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.098 -11.558 3.579 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.143 -10.151 4.668 1.00 9.63 H new ATOM 204 N ILE A 13 -2.066 -10.329 2.305 1.00 10.42 N ATOM 205 CA ILE A 13 -1.741 -10.629 0.970 1.00 11.84 C ATOM 206 C ILE A 13 -0.356 -10.060 0.733 1.00 10.55 C ATOM 207 O ILE A 13 0.170 -9.117 1.328 1.00 11.92 O ATOM 208 CB ILE A 13 -2.762 -10.166 -0.095 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.900 -8.640 -0.172 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.162 -10.841 0.178 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.349 -8.162 -1.539 1.00 16.46 C ATOM 0 H ILE A 13 -2.000 -9.348 2.577 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.768 -11.711 0.843 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.383 -10.486 -1.066 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.616 -8.306 0.579 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.943 -8.180 0.073 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.878 -10.512 -0.575 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.059 -11.925 0.131 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.518 -10.553 1.167 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.430 -7.075 -1.536 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.621 -8.470 -2.289 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.320 -8.597 -1.776 1.00 16.46 H new ATOM 223 N THR A 14 0.378 -10.691 -0.177 1.00 9.39 N ATOM 224 CA THR A 14 1.807 -10.568 -0.412 1.00 9.63 C ATOM 225 C THR A 14 2.065 -9.954 -1.797 1.00 11.20 C ATOM 226 O THR A 14 1.340 -10.270 -2.715 1.00 11.63 O ATOM 227 CB THR A 14 2.561 -11.906 -0.264 1.00 10.38 C ATOM 228 OG1 THR A 14 2.324 -12.418 1.069 1.00 16.30 O ATOM 229 CG2 THR A 14 4.093 -11.698 -0.305 1.00 11.66 C ATOM 0 H THR A 14 -0.050 -11.356 -0.821 1.00 9.39 H new ATOM 0 HA THR A 14 2.199 -9.906 0.360 1.00 9.63 H new ATOM 0 HB THR A 14 2.220 -12.558 -1.068 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.059 -12.148 1.659 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.594 -12.660 -0.198 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.374 -11.247 -1.257 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.393 -11.040 0.511 1.00 11.66 H new ATOM 237 N LEU A 15 3.020 -9.029 -2.030 1.00 8.29 N ATOM 238 CA LEU A 15 3.173 -8.318 -3.279 1.00 9.03 C ATOM 239 C LEU A 15 4.627 -8.421 -3.745 1.00 8.59 C ATOM 240 O LEU A 15 5.608 -8.553 -2.956 1.00 7.79 O ATOM 241 CB LEU A 15 2.834 -6.785 -3.187 1.00 11.08 C ATOM 242 CG LEU A 15 1.441 -6.400 -2.645 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.258 -4.872 -2.720 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.360 -7.050 -3.541 1.00 15.27 C ATOM 0 H LEU A 15 3.711 -8.763 -1.329 1.00 8.29 H new ATOM 0 HA LEU A 15 2.470 -8.783 -3.970 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.585 -6.311 -2.555 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.939 -6.356 -4.183 1.00 11.08 H new ATOM 0 HG LEU A 15 1.351 -6.740 -1.613 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.273 -4.604 -2.337 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.026 -4.384 -2.120 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.345 -4.546 -3.756 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.629 -6.785 -3.168 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.470 -6.690 -4.564 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.476 -8.134 -3.523 1.00 15.27 H new ATOM 256 N GLU A 16 4.869 -8.196 -5.037 1.00 11.04 N ATOM 257 CA GLU A 16 6.187 -8.117 -5.623 1.00 11.50 C ATOM 258 C GLU A 16 6.451 -6.707 -6.178 1.00 10.13 C ATOM 259 O GLU A 16 5.911 -6.254 -7.238 1.00 9.83 O ATOM 260 CB GLU A 16 6.388 -9.146 -6.825 1.00 17.22 C ATOM 261 CG GLU A 16 7.799 -9.038 -7.459 1.00 23.33 C ATOM 262 CD GLU A 16 8.925 -9.340 -6.535 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.849 -10.222 -5.628 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.977 -8.676 -6.733 1.00 28.90 O ATOM 0 H GLU A 16 4.122 -8.061 -5.718 1.00 11.04 H new ATOM 0 HA GLU A 16 6.883 -8.362 -4.821 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.232 -10.162 -6.461 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.633 -8.961 -7.589 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.853 -9.719 -8.309 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.930 -8.029 -7.850 1.00 23.33 H new ATOM 271 N VAL A 17 7.293 -5.938 -5.492 1.00 8.99 N ATOM 272 CA VAL A 17 7.460 -4.535 -5.765 1.00 8.85 C ATOM 273 C VAL A 17 8.988 -4.191 -5.870 1.00 8.04 C ATOM 274 O VAL A 17 9.847 -4.977 -5.544 1.00 8.99 O ATOM 275 CB VAL A 17 6.845 -3.608 -4.730 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.281 -3.710 -4.804 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.326 -4.147 -3.345 1.00 10.54 C ATOM 0 H VAL A 17 7.876 -6.284 -4.730 1.00 8.99 H new ATOM 0 HA VAL A 17 6.932 -4.365 -6.703 1.00 8.85 H new ATOM 0 HB VAL A 17 7.134 -2.570 -4.891 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.838 -3.046 -4.062 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.944 -3.419 -5.799 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.973 -4.736 -4.602 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.918 -3.523 -2.550 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.981 -5.173 -3.214 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.415 -4.122 -3.303 1.00 10.54 H new ATOM 287 N GLU A 18 9.306 -2.936 -6.395 1.00 7.29 N ATOM 288 CA GLU A 18 10.590 -2.351 -6.650 1.00 7.08 C ATOM 289 C GLU A 18 10.670 -1.118 -5.719 1.00 6.45 C ATOM 290 O GLU A 18 9.688 -0.404 -5.624 1.00 5.28 O ATOM 291 CB GLU A 18 11.022 -1.912 -8.134 1.00 10.28 C ATOM 292 CG GLU A 18 10.880 -3.050 -9.166 1.00 12.65 C ATOM 293 CD GLU A 18 11.231 -2.584 -10.596 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.590 -1.426 -10.807 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.234 -3.442 -11.502 1.00 18.17 O ATOM 0 H GLU A 18 8.560 -2.292 -6.656 1.00 7.29 H new ATOM 0 HA GLU A 18 11.295 -3.163 -6.473 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.411 -1.066 -8.449 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.057 -1.570 -8.119 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.531 -3.877 -8.885 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.858 -3.429 -9.149 1.00 12.65 H new ATOM 302 N PRO A 19 11.747 -0.768 -5.041 1.00 7.24 N ATOM 303 CA PRO A 19 11.861 0.465 -4.243 1.00 7.07 C ATOM 304 C PRO A 19 11.383 1.765 -4.928 1.00 6.65 C ATOM 305 O PRO A 19 11.027 2.784 -4.275 1.00 6.37 O ATOM 306 CB PRO A 19 13.334 0.514 -3.911 1.00 7.61 C ATOM 307 CG PRO A 19 13.663 -0.963 -3.764 1.00 8.16 C ATOM 308 CD PRO A 19 12.939 -1.639 -4.891 1.00 7.49 C ATOM 0 HA PRO A 19 11.197 0.424 -3.379 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.917 0.987 -4.701 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.529 1.071 -2.994 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.737 -1.136 -3.826 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.334 -1.346 -2.798 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.538 -1.675 -5.801 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.668 -2.666 -4.647 1.00 7.49 H new ATOM 316 N SER A 20 11.429 1.764 -6.247 1.00 6.80 N ATOM 317 CA SER A 20 11.157 2.927 -7.044 1.00 6.28 C ATOM 318 C SER A 20 9.718 3.047 -7.523 1.00 8.45 C ATOM 319 O SER A 20 9.312 4.112 -7.945 1.00 7.26 O ATOM 320 CB SER A 20 12.008 3.042 -8.274 1.00 8.57 C ATOM 321 OG SER A 20 13.403 3.173 -7.997 1.00 11.13 O ATOM 0 H SER A 20 11.661 0.936 -6.796 1.00 6.80 H new ATOM 0 HA SER A 20 11.387 3.724 -6.338 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.851 2.161 -8.897 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.679 3.905 -8.853 1.00 8.57 H new ATOM 0 HG SER A 20 13.899 3.241 -8.840 1.00 11.13 H new ATOM 327 N ASP A 21 8.930 1.959 -7.263 1.00 7.50 N ATOM 328 CA ASP A 21 7.466 1.906 -7.514 1.00 7.70 C ATOM 329 C ASP A 21 6.793 2.996 -6.681 1.00 7.08 C ATOM 330 O ASP A 21 7.169 3.304 -5.559 1.00 8.11 O ATOM 331 CB ASP A 21 6.873 0.552 -7.091 1.00 11.00 C ATOM 332 CG ASP A 21 7.308 -0.484 -8.073 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.781 -0.192 -9.209 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.092 -1.687 -7.670 1.00 18.03 O ATOM 0 H ASP A 21 9.301 1.093 -6.872 1.00 7.50 H new ATOM 0 HA ASP A 21 7.295 2.048 -8.581 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.209 0.288 -6.088 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.785 0.609 -7.058 1.00 11.00 H new ATOM 339 N THR A 22 5.814 3.610 -7.271 1.00 5.37 N ATOM 340 CA THR A 22 5.037 4.554 -6.534 1.00 6.01 C ATOM 341 C THR A 22 4.066 3.821 -5.648 1.00 8.01 C ATOM 342 O THR A 22 3.730 2.614 -5.850 1.00 8.11 O ATOM 343 CB THR A 22 4.324 5.507 -7.457 1.00 8.92 C ATOM 344 OG1 THR A 22 3.542 4.781 -8.397 1.00 10.22 O ATOM 345 CG2 THR A 22 5.144 6.686 -8.086 1.00 9.65 C ATOM 0 H THR A 22 5.538 3.477 -8.244 1.00 5.37 H new ATOM 0 HA THR A 22 5.701 5.150 -5.909 1.00 6.01 H new ATOM 0 HB THR A 22 3.670 6.080 -6.799 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.080 5.408 -8.992 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.493 7.282 -8.725 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.546 7.314 -7.291 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.964 6.283 -8.680 1.00 9.65 H new ATOM 353 N ILE A 23 3.539 4.573 -4.647 1.00 8.32 N ATOM 354 CA ILE A 23 2.562 4.095 -3.720 1.00 9.92 C ATOM 355 C ILE A 23 1.337 3.780 -4.512 1.00 10.01 C ATOM 356 O ILE A 23 0.679 2.766 -4.255 1.00 8.71 O ATOM 357 CB ILE A 23 2.380 5.054 -2.626 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.654 5.523 -2.011 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.357 4.475 -1.584 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.605 4.438 -1.398 1.00 12.30 C ATOM 0 H ILE A 23 3.808 5.544 -4.486 1.00 8.32 H new ATOM 0 HA ILE A 23 2.869 3.181 -3.211 1.00 9.92 H new ATOM 0 HB ILE A 23 1.958 5.965 -3.050 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.213 6.069 -2.771 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.405 6.235 -1.224 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.222 5.189 -0.771 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.399 4.298 -2.074 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.738 3.536 -1.183 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.491 4.921 -0.987 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.083 3.903 -0.605 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.903 3.734 -2.175 1.00 12.30 H new ATOM 372 N GLU A 24 1.032 4.556 -5.567 1.00 9.54 N ATOM 373 CA GLU A 24 0.053 4.295 -6.591 1.00 11.81 C ATOM 374 C GLU A 24 0.182 2.956 -7.236 1.00 11.14 C ATOM 375 O GLU A 24 -0.853 2.230 -7.283 1.00 10.62 O ATOM 376 CB GLU A 24 0.070 5.394 -7.675 1.00 19.24 C ATOM 377 CG GLU A 24 -1.307 5.574 -8.332 1.00 27.76 C ATOM 378 CD GLU A 24 -1.156 6.760 -9.296 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.585 6.551 -10.360 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.579 7.865 -8.942 1.00 36.51 O ATOM 0 H GLU A 24 1.510 5.444 -5.721 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.904 4.300 -6.069 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.386 6.338 -7.230 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.806 5.140 -8.438 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.607 4.672 -8.865 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.075 5.773 -7.584 1.00 27.76 H new ATOM 387 N ASN A 25 1.380 2.504 -7.549 1.00 9.43 N ATOM 388 CA ASN A 25 1.683 1.253 -8.210 1.00 10.96 C ATOM 389 C ASN A 25 1.480 0.041 -7.322 1.00 9.68 C ATOM 390 O ASN A 25 0.891 -0.981 -7.602 1.00 9.33 O ATOM 391 CB ASN A 25 3.132 1.263 -8.726 1.00 16.78 C ATOM 392 CG ASN A 25 3.328 0.109 -9.747 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.447 -0.471 -10.334 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.582 -0.320 -9.925 1.00 24.70 N ATOM 0 H ASN A 25 2.222 3.037 -7.333 1.00 9.43 H new ATOM 0 HA ASN A 25 0.981 1.169 -9.039 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.355 2.221 -9.197 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.826 1.148 -7.894 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.768 -1.112 -10.540 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.353 0.145 -9.446 1.00 24.70 H new ATOM 401 N VAL A 26 1.889 0.158 -6.027 1.00 6.52 N ATOM 402 CA VAL A 26 1.557 -0.650 -4.871 1.00 5.53 C ATOM 403 C VAL A 26 0.051 -0.913 -4.764 1.00 4.42 C ATOM 404 O VAL A 26 -0.461 -2.022 -4.730 1.00 3.40 O ATOM 405 CB VAL A 26 2.063 -0.145 -3.563 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.813 -1.197 -2.413 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.571 0.123 -3.688 1.00 8.12 C ATOM 0 H VAL A 26 2.527 0.909 -5.765 1.00 6.52 H new ATOM 0 HA VAL A 26 2.089 -1.582 -5.063 1.00 5.53 H new ATOM 0 HB VAL A 26 1.530 0.771 -3.309 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.192 -0.802 -1.470 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.744 -1.390 -2.322 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.330 -2.126 -2.651 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.955 0.493 -2.737 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.084 -0.802 -3.951 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.745 0.868 -4.464 1.00 8.12 H new ATOM 417 N LYS A 27 -0.790 0.156 -4.829 1.00 2.64 N ATOM 418 CA LYS A 27 -2.276 0.051 -4.858 1.00 4.14 C ATOM 419 C LYS A 27 -2.888 -0.589 -6.037 1.00 5.58 C ATOM 420 O LYS A 27 -3.875 -1.333 -5.904 1.00 4.11 O ATOM 421 CB LYS A 27 -2.896 1.445 -4.692 1.00 3.97 C ATOM 422 CG LYS A 27 -2.571 2.185 -3.330 1.00 7.45 C ATOM 423 CD LYS A 27 -3.237 3.526 -3.367 1.00 9.02 C ATOM 424 CE LYS A 27 -3.242 4.287 -2.038 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.127 5.488 -2.117 1.00 15.47 N ATOM 0 H LYS A 27 -0.454 1.119 -4.863 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.496 -0.621 -4.029 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.557 2.074 -5.515 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.978 1.354 -4.785 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.933 1.602 -2.483 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.494 2.297 -3.204 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.740 4.140 -4.118 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.268 3.393 -3.696 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.584 3.630 -1.239 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.227 4.594 -1.786 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.880 6.152 -1.356 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.999 5.954 -3.038 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.119 5.195 -2.012 1.00 15.47 H new ATOM 439 N ALA A 28 -2.337 -0.354 -7.237 1.00 6.61 N ATOM 440 CA ALA A 28 -2.737 -1.057 -8.437 1.00 7.74 C ATOM 441 C ALA A 28 -2.448 -2.586 -8.417 1.00 9.17 C ATOM 442 O ALA A 28 -3.241 -3.326 -8.949 1.00 11.45 O ATOM 443 CB ALA A 28 -2.080 -0.386 -9.640 1.00 7.68 C ATOM 0 H ALA A 28 -1.600 0.334 -7.389 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.823 -0.988 -8.502 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.373 -0.906 -10.552 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.401 0.654 -9.697 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.996 -0.426 -9.532 1.00 7.68 H new ATOM 449 N LYS A 29 -1.323 -2.921 -7.790 1.00 8.96 N ATOM 450 CA LYS A 29 -0.934 -4.286 -7.417 1.00 7.90 C ATOM 451 C LYS A 29 -1.916 -4.918 -6.470 1.00 6.92 C ATOM 452 O LYS A 29 -2.385 -6.039 -6.655 1.00 6.87 O ATOM 453 CB LYS A 29 0.462 -4.473 -6.846 1.00 10.28 C ATOM 454 CG LYS A 29 1.604 -4.219 -7.831 1.00 14.94 C ATOM 455 CD LYS A 29 2.963 -4.072 -7.114 1.00 19.69 C ATOM 456 CE LYS A 29 3.987 -3.459 -8.185 1.00 22.63 C ATOM 457 NZ LYS A 29 4.375 -4.440 -9.206 1.00 24.98 N ATOM 0 H LYS A 29 -0.629 -2.226 -7.516 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.934 -4.785 -8.386 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.582 -3.804 -5.994 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.549 -5.491 -6.467 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.657 -5.041 -8.544 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.396 -3.314 -8.402 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.874 -3.418 -6.246 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.315 -5.038 -6.751 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.531 -2.595 -8.668 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.878 -3.102 -7.670 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.955 -3.974 -9.932 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.924 -5.204 -8.762 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.521 -4.838 -9.647 1.00 24.98 H new ATOM 471 N ILE A 30 -2.363 -4.186 -5.452 1.00 4.57 N ATOM 472 CA ILE A 30 -3.445 -4.562 -4.459 1.00 5.58 C ATOM 473 C ILE A 30 -4.813 -4.726 -5.097 1.00 7.26 C ATOM 474 O ILE A 30 -5.598 -5.604 -4.819 1.00 9.46 O ATOM 475 CB ILE A 30 -3.549 -3.485 -3.362 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.385 -3.691 -2.328 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.836 -3.650 -2.587 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.009 -2.491 -1.382 1.00 2.00 C ATOM 0 H ILE A 30 -1.980 -3.260 -5.261 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.152 -5.526 -4.042 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.504 -2.507 -3.840 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.646 -4.542 -1.699 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.490 -3.969 -2.885 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.897 -2.883 -1.815 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.684 -3.551 -3.265 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.857 -4.635 -2.122 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.190 -2.787 -0.727 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.702 -1.636 -1.984 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.875 -2.218 -0.779 1.00 2.00 H new ATOM 490 N GLN A 31 -5.126 -3.916 -6.161 1.00 7.06 N ATOM 491 CA GLN A 31 -6.374 -4.122 -6.962 1.00 8.67 C ATOM 492 C GLN A 31 -6.409 -5.355 -7.786 1.00 10.90 C ATOM 493 O GLN A 31 -7.444 -6.083 -7.868 1.00 9.63 O ATOM 494 CB GLN A 31 -6.622 -2.899 -7.955 1.00 9.12 C ATOM 495 CG GLN A 31 -7.989 -3.015 -8.591 1.00 10.76 C ATOM 496 CD GLN A 31 -8.292 -1.778 -9.462 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.475 -1.356 -10.303 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.552 -1.363 -9.429 1.00 14.76 N ATOM 0 H GLN A 31 -4.547 -3.137 -6.474 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.149 -4.209 -6.200 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.544 -1.957 -7.411 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.853 -2.886 -8.727 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.036 -3.916 -9.202 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.749 -3.115 -7.816 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.192 -1.731 -8.725 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.880 -0.676 -10.107 1.00 14.76 H new ATOM 507 N ASP A 32 -5.264 -5.601 -8.458 1.00 10.93 N ATOM 508 CA ASP A 32 -5.111 -6.865 -9.153 1.00 14.01 C ATOM 509 C ASP A 32 -5.416 -8.122 -8.302 1.00 14.04 C ATOM 510 O ASP A 32 -6.027 -9.048 -8.764 1.00 13.39 O ATOM 511 CB ASP A 32 -3.669 -6.962 -9.794 1.00 18.01 C ATOM 512 CG ASP A 32 -3.482 -7.876 -11.014 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.668 -7.402 -12.112 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.162 -9.080 -10.801 1.00 26.29 O ATOM 0 H ASP A 32 -4.472 -4.962 -8.525 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.873 -6.863 -9.932 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.363 -5.956 -10.080 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.980 -7.296 -9.018 1.00 18.01 H new ATOM 519 N LYS A 33 -4.954 -8.162 -7.036 1.00 14.22 N ATOM 520 CA LYS A 33 -5.193 -9.274 -6.104 1.00 14.00 C ATOM 521 C LYS A 33 -6.602 -9.443 -5.552 1.00 12.37 C ATOM 522 O LYS A 33 -7.171 -10.488 -5.471 1.00 12.17 O ATOM 523 CB LYS A 33 -4.364 -9.034 -4.847 1.00 18.62 C ATOM 524 CG LYS A 33 -2.857 -9.205 -5.254 1.00 24.00 C ATOM 525 CD LYS A 33 -2.351 -10.614 -4.948 1.00 27.61 C ATOM 526 CE LYS A 33 -0.790 -10.747 -5.184 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.138 -11.850 -4.414 1.00 30.06 N ATOM 0 H LYS A 33 -4.397 -7.410 -6.630 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.954 -10.150 -6.707 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.546 -8.035 -4.450 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.635 -9.743 -4.064 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.741 -8.999 -6.318 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.249 -8.475 -4.719 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.584 -10.867 -3.914 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.876 -11.333 -5.578 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.608 -10.906 -6.247 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.313 -9.804 -4.917 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.478 -11.444 -3.681 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.868 -12.439 -3.966 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.431 -12.435 -5.059 1.00 30.06 H new ATOM 541 N GLU A 34 -7.116 -8.291 -5.189 1.00 10.11 N ATOM 542 CA GLU A 34 -8.237 -8.222 -4.200 1.00 10.07 C ATOM 543 C GLU A 34 -9.304 -7.262 -4.654 1.00 9.32 C ATOM 544 O GLU A 34 -10.249 -7.059 -3.895 1.00 11.61 O ATOM 545 CB GLU A 34 -7.758 -7.656 -2.807 1.00 14.77 C ATOM 546 CG GLU A 34 -6.854 -8.656 -2.024 1.00 18.75 C ATOM 547 CD GLU A 34 -7.739 -9.779 -1.518 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.610 -9.439 -0.706 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.697 -10.926 -1.981 1.00 25.19 O ATOM 0 H GLU A 34 -6.802 -7.386 -5.541 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.607 -9.244 -4.114 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.210 -6.727 -2.967 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.630 -7.411 -2.201 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.069 -9.049 -2.671 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.360 -8.154 -1.192 1.00 18.75 H new ATOM 556 N GLY A 35 -9.262 -6.655 -5.865 1.00 7.22 N ATOM 557 CA GLY A 35 -10.401 -5.984 -6.465 1.00 6.29 C ATOM 558 C GLY A 35 -10.806 -4.660 -5.837 1.00 6.93 C ATOM 559 O GLY A 35 -11.933 -4.192 -5.971 1.00 7.41 O ATOM 0 H GLY A 35 -8.422 -6.627 -6.443 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.181 -5.811 -7.518 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.256 -6.658 -6.425 1.00 6.29 H new ATOM 563 N ILE A 36 -9.892 -4.064 -5.043 1.00 5.86 N ATOM 564 CA ILE A 36 -10.124 -2.825 -4.328 1.00 6.07 C ATOM 565 C ILE A 36 -9.973 -1.520 -5.215 1.00 6.36 C ATOM 566 O ILE A 36 -8.886 -1.344 -5.769 1.00 6.18 O ATOM 567 CB ILE A 36 -9.470 -2.674 -2.967 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.495 -3.980 -2.071 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.140 -1.502 -2.198 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.600 -3.939 -0.850 1.00 9.49 C ATOM 0 H ILE A 36 -8.961 -4.450 -4.889 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.182 -2.930 -4.087 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.417 -2.471 -3.163 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.520 -4.159 -1.745 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.204 -4.830 -2.687 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.671 -1.393 -1.220 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.018 -0.579 -2.764 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.202 -1.711 -2.069 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.688 -4.878 -0.303 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.565 -3.796 -1.162 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.902 -3.114 -0.205 1.00 9.49 H new ATOM 582 N PRO A 37 -10.904 -0.610 -5.407 1.00 8.65 N ATOM 583 CA PRO A 37 -10.685 0.703 -5.928 1.00 9.18 C ATOM 584 C PRO A 37 -9.499 1.543 -5.383 1.00 9.85 C ATOM 585 O PRO A 37 -9.586 1.910 -4.229 1.00 8.51 O ATOM 586 CB PRO A 37 -12.015 1.455 -5.706 1.00 11.42 C ATOM 587 CG PRO A 37 -13.002 0.291 -5.950 1.00 9.27 C ATOM 588 CD PRO A 37 -12.315 -0.881 -5.193 1.00 8.33 C ATOM 0 HA PRO A 37 -10.382 0.570 -6.967 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.099 1.873 -4.703 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.154 2.278 -6.407 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.994 0.507 -5.553 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.124 0.075 -7.011 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.571 -0.885 -4.134 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.607 -1.851 -5.596 1.00 8.33 H new ATOM 596 N PRO A 38 -8.388 1.975 -6.019 1.00 8.71 N ATOM 597 CA PRO A 38 -7.307 2.679 -5.322 1.00 9.08 C ATOM 598 C PRO A 38 -7.599 3.914 -4.482 1.00 9.28 C ATOM 599 O PRO A 38 -6.904 4.187 -3.519 1.00 6.50 O ATOM 600 CB PRO A 38 -6.348 2.964 -6.422 1.00 10.31 C ATOM 601 CG PRO A 38 -6.458 1.714 -7.370 1.00 10.81 C ATOM 602 CD PRO A 38 -7.938 1.392 -7.271 1.00 12.00 C ATOM 0 HA PRO A 38 -6.959 2.039 -4.511 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.606 3.884 -6.946 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.334 3.087 -6.043 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.155 1.945 -8.391 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.834 0.886 -7.032 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.486 1.809 -8.116 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.105 0.315 -7.283 1.00 12.00 H new ATOM 610 N ASP A 39 -8.675 4.631 -4.726 1.00 11.20 N ATOM 611 CA ASP A 39 -9.094 5.848 -4.070 1.00 14.96 C ATOM 612 C ASP A 39 -9.769 5.487 -2.703 1.00 13.99 C ATOM 613 O ASP A 39 -9.834 6.243 -1.716 1.00 13.75 O ATOM 614 CB ASP A 39 -10.089 6.695 -4.977 1.00 24.16 C ATOM 615 CG ASP A 39 -10.262 8.099 -4.461 1.00 31.06 C ATOM 616 OD1 ASP A 39 -11.063 8.303 -3.465 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.564 9.008 -4.990 1.00 34.22 O ATOM 0 H ASP A 39 -9.335 4.351 -5.452 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.215 6.468 -3.896 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.710 6.728 -5.999 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.059 6.199 -5.013 1.00 24.16 H new ATOM 622 N GLN A 40 -10.372 4.327 -2.653 1.00 11.60 N ATOM 623 CA GLN A 40 -10.754 3.700 -1.432 1.00 10.76 C ATOM 624 C GLN A 40 -9.584 3.374 -0.446 1.00 8.01 C ATOM 625 O GLN A 40 -9.722 3.508 0.742 1.00 8.96 O ATOM 626 CB GLN A 40 -11.670 2.464 -1.709 1.00 11.14 C ATOM 627 CG GLN A 40 -12.347 1.771 -0.476 1.00 14.85 C ATOM 628 CD GLN A 40 -13.176 0.505 -0.702 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.771 -0.560 -0.211 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.304 0.561 -1.457 1.00 18.16 N ATOM 0 H GLN A 40 -10.613 3.787 -3.484 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.331 4.450 -0.890 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.459 2.777 -2.393 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.074 1.715 -2.230 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.560 1.527 0.238 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.993 2.507 0.002 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.613 1.451 -1.848 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.842 -0.287 -1.633 1.00 18.16 H new ATOM 639 N GLN A 41 -8.442 2.827 -1.038 1.00 6.52 N ATOM 640 CA GLN A 41 -7.235 2.475 -0.283 1.00 3.87 C ATOM 641 C GLN A 41 -6.491 3.615 0.439 1.00 4.79 C ATOM 642 O GLN A 41 -6.272 4.712 -0.085 1.00 6.34 O ATOM 643 CB GLN A 41 -6.215 1.739 -1.215 1.00 4.20 C ATOM 644 CG GLN A 41 -6.881 0.523 -1.914 1.00 3.20 C ATOM 645 CD GLN A 41 -5.857 -0.152 -2.913 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.650 -0.277 -2.682 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.333 -0.531 -4.083 1.00 7.13 N ATOM 0 H GLN A 41 -8.370 2.635 -2.037 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.622 1.841 0.515 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.836 2.433 -1.966 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.359 1.403 -0.630 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.207 -0.202 -1.168 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.771 0.846 -2.455 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.328 -0.433 -4.285 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.706 -0.923 -4.786 1.00 7.13 H new ATOM 656 N ARG A 42 -6.071 3.345 1.657 1.00 5.73 N ATOM 657 CA ARG A 42 -5.139 4.122 2.410 1.00 6.97 C ATOM 658 C ARG A 42 -4.058 3.177 2.958 1.00 7.15 C ATOM 659 O ARG A 42 -4.277 2.199 3.657 1.00 7.33 O ATOM 660 CB ARG A 42 -5.816 4.796 3.665 1.00 13.23 C ATOM 661 CG ARG A 42 -6.966 5.783 3.262 1.00 21.27 C ATOM 662 CD ARG A 42 -7.134 6.922 4.353 1.00 26.14 C ATOM 663 NE ARG A 42 -7.875 8.065 3.722 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.755 8.907 4.261 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.251 8.760 5.477 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.248 9.932 3.581 1.00 36.39 N ATOM 0 H ARG A 42 -6.398 2.525 2.169 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.740 4.893 1.751 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.217 4.021 4.318 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.061 5.335 4.237 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.745 6.230 2.293 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.902 5.235 3.154 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.681 6.544 5.217 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.159 7.252 4.712 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.675 8.220 2.734 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.962 7.970 6.054 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.923 9.437 5.839 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.955 10.093 2.617 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.921 10.560 4.021 1.00 36.39 H new ATOM 680 N LEU A 43 -2.768 3.427 2.579 1.00 4.65 N ATOM 681 CA LEU A 43 -1.745 2.554 3.069 1.00 3.51 C ATOM 682 C LEU A 43 -0.882 3.267 4.136 1.00 5.56 C ATOM 683 O LEU A 43 -0.550 4.415 3.990 1.00 4.19 O ATOM 684 CB LEU A 43 -0.648 2.179 1.991 1.00 3.74 C ATOM 685 CG LEU A 43 -1.284 1.793 0.604 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.195 1.387 -0.349 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.381 0.654 0.678 1.00 6.41 C ATOM 0 H LEU A 43 -2.459 4.186 1.972 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.304 1.685 3.416 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.029 3.022 1.856 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.050 1.345 2.359 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.805 2.683 0.252 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.634 1.119 -1.310 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.498 2.217 -0.485 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.342 0.529 0.056 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.765 0.453 -0.322 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.936 -0.254 1.086 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.199 0.978 1.322 1.00 6.41 H new ATOM 699 N ILE A 44 -0.566 2.611 5.257 1.00 4.58 N ATOM 700 CA ILE A 44 0.008 3.255 6.440 1.00 5.55 C ATOM 701 C ILE A 44 1.247 2.474 6.822 1.00 5.46 C ATOM 702 O ILE A 44 1.163 1.245 6.968 1.00 6.04 O ATOM 703 CB ILE A 44 -0.947 3.437 7.677 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.165 4.276 7.246 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.164 3.985 8.859 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.234 4.439 8.336 1.00 13.90 C ATOM 0 H ILE A 44 -0.704 1.606 5.369 1.00 4.58 H new ATOM 0 HA ILE A 44 0.229 4.284 6.157 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.347 2.485 8.025 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.821 5.264 6.939 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.621 3.811 6.372 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.831 4.108 9.712 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.634 3.290 9.120 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.268 4.950 8.594 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.057 5.042 7.952 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.609 3.458 8.628 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.797 4.933 9.204 1.00 13.90 H new ATOM 718 N PHE A 45 2.405 3.202 6.993 1.00 6.75 N ATOM 719 CA PHE A 45 3.615 2.750 7.506 1.00 4.70 C ATOM 720 C PHE A 45 4.364 3.853 8.281 1.00 6.34 C ATOM 721 O PHE A 45 4.282 5.040 7.949 1.00 5.45 O ATOM 722 CB PHE A 45 4.492 2.123 6.408 1.00 5.51 C ATOM 723 CG PHE A 45 5.978 1.873 6.704 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.334 0.718 7.315 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.921 2.808 6.315 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.717 0.502 7.646 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.272 2.612 6.583 1.00 6.64 C ATOM 728 CZ PHE A 45 8.619 1.480 7.290 1.00 6.84 C ATOM 0 H PHE A 45 2.449 4.188 6.735 1.00 6.75 H new ATOM 0 HA PHE A 45 3.385 1.964 8.226 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.045 1.168 6.133 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.434 2.767 5.530 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.591 -0.030 7.550 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.604 3.701 5.797 1.00 5.87 H new ATOM 0 HE1 PHE A 45 8.037 -0.395 8.155 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.019 3.318 6.251 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.652 1.354 7.580 1.00 6.84 H new ATOM 738 N ALA A 46 5.036 3.373 9.370 1.00 6.53 N ATOM 739 CA ALA A 46 5.727 4.170 10.341 1.00 7.15 C ATOM 740 C ALA A 46 4.964 5.305 11.036 1.00 9.00 C ATOM 741 O ALA A 46 5.487 6.359 11.285 1.00 11.15 O ATOM 742 CB ALA A 46 6.994 4.762 9.609 1.00 8.99 C ATOM 0 H ALA A 46 5.092 2.375 9.572 1.00 6.53 H new ATOM 0 HA ALA A 46 5.940 3.496 11.171 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.560 5.381 10.305 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.623 3.946 9.254 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.674 5.369 8.762 1.00 8.99 H new ATOM 748 N GLY A 47 3.652 5.133 11.368 1.00 9.35 N ATOM 749 CA GLY A 47 2.821 6.217 11.878 1.00 11.68 C ATOM 750 C GLY A 47 2.250 7.204 10.847 1.00 11.14 C ATOM 751 O GLY A 47 1.540 8.186 11.105 1.00 13.93 O ATOM 0 H GLY A 47 3.163 4.242 11.284 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.986 5.776 12.423 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.409 6.784 12.600 1.00 11.68 H new ATOM 755 N LYS A 48 2.616 6.947 9.555 1.00 10.47 N ATOM 756 CA LYS A 48 2.431 7.828 8.430 1.00 8.82 C ATOM 757 C LYS A 48 1.514 7.254 7.317 1.00 7.68 C ATOM 758 O LYS A 48 1.691 6.091 6.990 1.00 6.47 O ATOM 759 CB LYS A 48 3.752 8.208 7.741 1.00 9.74 C ATOM 760 CG LYS A 48 4.983 8.644 8.601 1.00 14.14 C ATOM 761 CD LYS A 48 6.238 8.770 7.718 1.00 16.32 C ATOM 762 CE LYS A 48 7.473 8.994 8.556 1.00 20.04 C ATOM 763 NZ LYS A 48 8.682 9.045 7.698 1.00 23.92 N ATOM 0 H LYS A 48 3.066 6.071 9.290 1.00 10.47 H new ATOM 0 HA LYS A 48 1.960 8.699 8.886 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.062 7.353 7.140 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.535 9.022 7.049 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.776 9.597 9.087 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.159 7.915 9.392 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.359 7.866 7.122 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.114 9.598 7.020 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.377 9.925 9.114 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.573 8.193 9.288 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.522 9.200 8.291 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.781 8.146 7.184 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.591 9.825 7.016 1.00 23.92 H new ATOM 777 N GLN A 49 0.581 8.138 6.730 1.00 8.89 N ATOM 778 CA GLN A 49 -0.221 7.769 5.532 1.00 7.18 C ATOM 779 C GLN A 49 0.550 8.042 4.242 1.00 8.23 C ATOM 780 O GLN A 49 0.843 9.187 3.932 1.00 9.70 O ATOM 781 CB GLN A 49 -1.527 8.575 5.491 1.00 11.67 C ATOM 782 CG GLN A 49 -2.456 8.252 6.693 1.00 15.82 C ATOM 783 CD GLN A 49 -3.883 8.874 6.681 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.866 8.168 6.585 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.852 10.209 6.842 1.00 20.67 N ATOM 0 H GLN A 49 0.395 9.077 7.082 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.437 6.703 5.606 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.294 9.640 5.490 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.053 8.363 4.560 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.561 7.169 6.756 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.954 8.578 7.604 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.957 10.694 6.910 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.723 10.737 6.896 1.00 20.67 H new ATOM 794 N LEU A 50 0.862 6.971 3.419 1.00 6.51 N ATOM 795 CA LEU A 50 1.698 7.062 2.215 1.00 7.41 C ATOM 796 C LEU A 50 0.867 7.743 1.067 1.00 8.27 C ATOM 797 O LEU A 50 -0.304 7.499 0.804 1.00 8.34 O ATOM 798 CB LEU A 50 2.151 5.614 1.844 1.00 7.13 C ATOM 799 CG LEU A 50 2.750 4.768 3.029 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.359 3.440 2.602 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.747 5.504 3.891 1.00 9.11 C ATOM 0 H LEU A 50 0.524 6.026 3.599 1.00 6.51 H new ATOM 0 HA LEU A 50 2.586 7.673 2.377 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.295 5.078 1.434 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.897 5.677 1.052 1.00 7.13 H new ATOM 0 HG LEU A 50 1.864 4.569 3.631 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.748 2.920 3.477 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.595 2.826 2.125 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.170 3.622 1.897 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.105 4.842 4.680 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.589 5.827 3.279 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.268 6.375 4.338 1.00 9.11 H new ATOM 813 N GLU A 51 1.499 8.709 0.381 1.00 9.43 N ATOM 814 CA GLU A 51 0.922 9.434 -0.691 1.00 11.90 C ATOM 815 C GLU A 51 1.182 8.862 -2.071 1.00 11.49 C ATOM 816 O GLU A 51 2.344 8.642 -2.379 1.00 9.88 O ATOM 817 CB GLU A 51 1.474 10.838 -0.550 1.00 16.56 C ATOM 818 CG GLU A 51 0.762 11.915 -1.462 1.00 26.06 C ATOM 819 CD GLU A 51 1.388 13.326 -1.509 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.620 13.513 -1.771 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.656 14.324 -1.198 1.00 32.13 O ATOM 0 H GLU A 51 2.456 8.993 0.588 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.165 9.391 -0.621 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.386 11.147 0.492 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.537 10.823 -0.789 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.728 11.526 -2.480 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.270 12.014 -1.125 1.00 26.06 H new ATOM 828 N ASP A 52 0.130 8.673 -2.857 1.00 12.71 N ATOM 829 CA ASP A 52 0.038 7.877 -4.114 1.00 16.56 C ATOM 830 C ASP A 52 1.262 8.154 -5.074 1.00 15.83 C ATOM 831 O ASP A 52 1.950 7.221 -5.490 1.00 17.21 O ATOM 832 CB ASP A 52 -1.347 8.118 -4.744 1.00 21.05 C ATOM 833 CG ASP A 52 -2.378 7.583 -3.726 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.410 8.078 -2.578 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.207 6.739 -4.177 1.00 25.82 O ATOM 0 H ASP A 52 -0.767 9.101 -2.628 1.00 12.71 H new ATOM 0 HA ASP A 52 0.115 6.811 -3.901 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.507 9.178 -4.940 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.437 7.600 -5.699 1.00 21.05 H new ATOM 840 N GLY A 53 1.628 9.445 -5.416 1.00 15.00 N ATOM 841 CA GLY A 53 2.595 9.679 -6.411 1.00 11.77 C ATOM 842 C GLY A 53 3.989 9.731 -5.834 1.00 11.10 C ATOM 843 O GLY A 53 4.909 10.051 -6.592 1.00 11.25 O ATOM 0 H GLY A 53 1.240 10.286 -4.990 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.542 8.891 -7.163 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.376 10.619 -6.918 1.00 11.77 H new ATOM 847 N ARG A 54 4.095 9.486 -4.554 1.00 8.53 N ATOM 848 CA ARG A 54 5.402 9.381 -3.871 1.00 9.05 C ATOM 849 C ARG A 54 5.875 7.935 -4.055 1.00 8.96 C ATOM 850 O ARG A 54 5.064 7.150 -4.558 1.00 11.60 O ATOM 851 CB ARG A 54 5.323 9.852 -2.404 1.00 7.97 C ATOM 852 CG ARG A 54 6.682 10.218 -1.914 1.00 9.62 C ATOM 853 CD ARG A 54 6.645 10.964 -0.555 1.00 12.20 C ATOM 854 NE ARG A 54 5.706 12.109 -0.564 1.00 18.23 N ATOM 855 CZ ARG A 54 5.246 12.669 0.556 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.656 12.380 1.782 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.207 13.579 0.487 1.00 23.38 N ATOM 0 H ARG A 54 3.293 9.351 -3.938 1.00 8.53 H new ATOM 0 HA ARG A 54 6.143 10.051 -4.307 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.655 10.710 -2.324 1.00 7.97 H new ATOM 0 HB3 ARG A 54 4.903 9.062 -1.781 1.00 7.97 H new ATOM 0 HG2 ARG A 54 7.283 9.314 -1.812 1.00 9.62 H new ATOM 0 HG3 ARG A 54 7.175 10.846 -2.656 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.356 10.267 0.231 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.646 11.321 -0.312 1.00 12.20 H new ATOM 0 HE ARG A 54 5.399 12.484 -1.461 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.381 11.677 1.925 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.246 12.860 2.583 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.798 13.818 -0.416 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.850 14.011 1.339 1.00 23.38 H new ATOM 871 N THR A 55 7.105 7.481 -3.683 1.00 9.05 N ATOM 872 CA THR A 55 7.670 6.159 -3.878 1.00 9.03 C ATOM 873 C THR A 55 7.846 5.377 -2.591 1.00 8.15 C ATOM 874 O THR A 55 7.753 5.945 -1.473 1.00 5.91 O ATOM 875 CB THR A 55 8.953 6.153 -4.746 1.00 11.15 C ATOM 876 OG1 THR A 55 10.131 6.585 -4.157 1.00 11.95 O ATOM 877 CG2 THR A 55 8.609 6.939 -6.118 1.00 11.71 C ATOM 0 H THR A 55 7.761 8.097 -3.203 1.00 9.05 H new ATOM 0 HA THR A 55 6.914 5.626 -4.454 1.00 9.03 H new ATOM 0 HB THR A 55 9.202 5.107 -4.925 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.127 7.563 -4.096 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.491 6.956 -6.758 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.795 6.430 -6.635 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.309 7.961 -5.886 1.00 11.71 H new ATOM 885 N LEU A 56 8.122 4.055 -2.717 1.00 6.91 N ATOM 886 CA LEU A 56 8.539 3.245 -1.559 1.00 8.29 C ATOM 887 C LEU A 56 9.807 3.714 -0.874 1.00 8.05 C ATOM 888 O LEU A 56 9.910 3.754 0.343 1.00 10.17 O ATOM 889 CB LEU A 56 8.674 1.789 -1.999 1.00 6.60 C ATOM 890 CG LEU A 56 7.389 1.010 -2.304 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.755 -0.473 -2.547 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.374 0.956 -1.190 1.00 8.64 C ATOM 0 H LEU A 56 8.063 3.540 -3.595 1.00 6.91 H new ATOM 0 HA LEU A 56 7.761 3.359 -0.805 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.299 1.766 -2.892 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.213 1.252 -1.218 1.00 6.60 H new ATOM 0 HG LEU A 56 6.953 1.538 -3.152 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.850 -1.040 -2.765 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.441 -0.545 -3.391 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.232 -0.881 -1.656 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.507 0.381 -1.515 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.818 0.480 -0.316 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.062 1.968 -0.933 1.00 8.64 H new ATOM 904 N SER A 57 10.861 4.009 -1.670 1.00 8.92 N ATOM 905 CA SER A 57 12.163 4.468 -1.237 1.00 9.00 C ATOM 906 C SER A 57 12.162 5.907 -0.662 1.00 9.44 C ATOM 907 O SER A 57 13.068 6.223 0.154 1.00 10.91 O ATOM 908 CB SER A 57 13.215 4.432 -2.401 1.00 10.32 C ATOM 909 OG SER A 57 12.869 5.138 -3.629 1.00 13.59 O ATOM 0 H SER A 57 10.803 3.922 -2.685 1.00 8.92 H new ATOM 0 HA SER A 57 12.435 3.772 -0.444 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.151 4.846 -2.025 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.406 3.389 -2.653 1.00 10.32 H new ATOM 0 HG SER A 57 11.957 5.489 -3.559 1.00 13.59 H new ATOM 915 N ASP A 58 11.217 6.833 -0.963 1.00 9.11 N ATOM 916 CA ASP A 58 11.054 8.080 -0.255 1.00 7.91 C ATOM 917 C ASP A 58 10.653 7.939 1.240 1.00 9.12 C ATOM 918 O ASP A 58 11.063 8.782 2.041 1.00 8.61 O ATOM 919 CB ASP A 58 9.982 8.843 -0.965 1.00 8.41 C ATOM 920 CG ASP A 58 10.455 9.276 -2.370 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.535 9.817 -2.533 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.652 9.084 -3.286 1.00 11.70 O ATOM 0 H ASP A 58 10.547 6.710 -1.722 1.00 9.11 H new ATOM 0 HA ASP A 58 12.023 8.579 -0.251 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.087 8.226 -1.052 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.708 9.722 -0.382 1.00 8.41 H new ATOM 927 N TYR A 59 9.907 6.923 1.598 1.00 7.97 N ATOM 928 CA TYR A 59 9.440 6.481 2.931 1.00 8.45 C ATOM 929 C TYR A 59 10.380 5.434 3.527 1.00 10.98 C ATOM 930 O TYR A 59 10.210 5.006 4.659 1.00 12.95 O ATOM 931 CB TYR A 59 8.013 5.909 2.755 1.00 7.94 C ATOM 932 CG TYR A 59 6.960 6.996 2.362 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.641 7.941 3.347 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.241 6.966 1.153 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.593 8.902 3.146 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.264 7.975 0.934 1.00 6.52 C ATOM 937 CZ TYR A 59 5.011 9.006 1.884 1.00 6.76 C ATOM 938 OH TYR A 59 3.891 9.933 1.647 1.00 7.63 O ATOM 0 H TYR A 59 9.556 6.289 0.880 1.00 7.97 H new ATOM 0 HA TYR A 59 9.431 7.321 3.625 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.031 5.135 1.988 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.703 5.430 3.684 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.194 7.946 4.275 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.426 6.200 0.414 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.262 9.533 3.958 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.694 7.959 0.017 1.00 6.52 H new ATOM 0 HH TYR A 59 3.828 10.567 2.392 1.00 7.63 H new ATOM 948 N ASN A 60 11.475 5.088 2.846 1.00 12.38 N ATOM 949 CA ASN A 60 12.519 4.142 3.296 1.00 13.94 C ATOM 950 C ASN A 60 11.936 2.742 3.708 1.00 14.16 C ATOM 951 O ASN A 60 12.296 2.174 4.772 1.00 14.26 O ATOM 952 CB ASN A 60 13.436 4.683 4.438 1.00 19.23 C ATOM 953 CG ASN A 60 14.112 6.017 4.178 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.622 7.005 4.708 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.283 6.053 3.522 1.00 24.09 N ATOM 0 H ASN A 60 11.674 5.473 1.923 1.00 12.38 H new ATOM 0 HA ASN A 60 13.146 4.020 2.413 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.838 4.773 5.345 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.208 3.940 4.638 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.801 6.929 3.451 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.655 5.205 3.095 1.00 24.09 H new ATOM 962 N ILE A 61 11.096 2.192 2.871 1.00 11.08 N ATOM 963 CA ILE A 61 10.512 0.915 2.877 1.00 11.78 C ATOM 964 C ILE A 61 11.383 -0.078 2.213 1.00 13.74 C ATOM 965 O ILE A 61 11.838 0.073 1.057 1.00 14.60 O ATOM 966 CB ILE A 61 9.069 0.961 2.333 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.153 2.040 3.107 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.438 -0.445 2.383 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.995 2.606 2.231 1.00 11.42 C ATOM 0 H ILE A 61 10.774 2.724 2.062 1.00 11.08 H new ATOM 0 HA ILE A 61 10.423 0.573 3.908 1.00 11.78 H new ATOM 0 HB ILE A 61 9.119 1.289 1.295 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.731 1.576 3.999 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.781 2.865 3.444 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.420 -0.401 1.997 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.028 -1.130 1.774 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.420 -0.799 3.414 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.418 3.326 2.812 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.411 3.099 1.352 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.345 1.790 1.916 1.00 11.42 H new ATOM 981 N GLN A 62 11.709 -1.089 3.015 1.00 13.97 N ATOM 982 CA GLN A 62 12.602 -2.122 2.701 1.00 15.52 C ATOM 983 C GLN A 62 11.936 -3.419 2.493 1.00 13.94 C ATOM 984 O GLN A 62 10.726 -3.570 2.817 1.00 12.15 O ATOM 985 CB GLN A 62 13.670 -2.134 3.824 1.00 19.53 C ATOM 986 CG GLN A 62 14.232 -0.758 4.098 1.00 26.38 C ATOM 987 CD GLN A 62 15.322 -0.831 5.164 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.059 -1.109 6.324 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.624 -0.482 4.740 1.00 32.71 N ATOM 0 H GLN A 62 11.315 -1.184 3.951 1.00 13.97 H new ATOM 0 HA GLN A 62 13.080 -1.942 1.738 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.228 -2.532 4.738 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.481 -2.806 3.543 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.640 -0.335 3.180 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.435 -0.092 4.429 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.798 -0.257 3.760 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.390 -0.455 5.413 1.00 32.71 H new ATOM 998 N LYS A 63 12.735 -4.388 1.909 1.00 11.73 N ATOM 999 CA LYS A 63 12.235 -5.685 1.618 1.00 11.97 C ATOM 1000 C LYS A 63 11.835 -6.415 2.924 1.00 10.41 C ATOM 1001 O LYS A 63 12.520 -6.339 3.937 1.00 9.59 O ATOM 1002 CB LYS A 63 13.257 -6.530 0.859 1.00 13.73 C ATOM 1003 CG LYS A 63 14.534 -6.915 1.652 1.00 16.98 C ATOM 1004 CD LYS A 63 15.723 -7.351 0.834 1.00 20.19 C ATOM 1005 CE LYS A 63 16.915 -7.781 1.699 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.061 -8.056 0.765 1.00 25.97 N ATOM 0 H LYS A 63 13.712 -4.244 1.653 1.00 11.73 H new ATOM 0 HA LYS A 63 11.358 -5.557 0.984 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.768 -7.446 0.526 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.558 -5.986 -0.036 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.831 -6.059 2.258 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.279 -7.720 2.341 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.430 -8.180 0.189 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.029 -6.533 0.182 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.177 -6.998 2.411 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.669 -8.670 2.280 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.893 -8.352 1.314 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.796 -8.813 0.103 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.288 -7.193 0.230 1.00 25.97 H new ATOM 1020 N GLU A 64 10.663 -7.071 2.797 1.00 10.04 N ATOM 1021 CA GLU A 64 9.994 -7.860 3.925 1.00 10.94 C ATOM 1022 C GLU A 64 9.357 -6.936 4.970 1.00 9.74 C ATOM 1023 O GLU A 64 8.970 -7.429 6.007 1.00 9.42 O ATOM 1024 CB GLU A 64 10.936 -8.911 4.515 1.00 18.31 C ATOM 1025 CG GLU A 64 11.519 -9.937 3.491 1.00 24.16 C ATOM 1026 CD GLU A 64 12.469 -11.005 4.082 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.150 -11.764 5.076 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.639 -11.023 3.573 1.00 31.72 O ATOM 0 H GLU A 64 10.133 -7.087 1.926 1.00 10.04 H new ATOM 0 HA GLU A 64 9.164 -8.421 3.495 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.765 -8.399 5.003 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.401 -9.460 5.290 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.689 -10.446 3.001 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.056 -9.387 2.718 1.00 24.16 H new ATOM 1035 N SER A 65 9.264 -5.560 4.756 1.00 6.85 N ATOM 1036 CA SER A 65 8.358 -4.657 5.474 1.00 6.90 C ATOM 1037 C SER A 65 6.913 -4.933 5.127 1.00 4.72 C ATOM 1038 O SER A 65 6.456 -5.638 4.208 1.00 3.91 O ATOM 1039 CB SER A 65 8.658 -3.193 5.373 1.00 7.28 C ATOM 1040 OG SER A 65 8.111 -2.406 6.458 1.00 10.56 O ATOM 0 H SER A 65 9.838 -5.077 4.065 1.00 6.85 H new ATOM 0 HA SER A 65 8.542 -4.896 6.522 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.739 -3.055 5.346 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.264 -2.816 4.429 1.00 7.28 H new ATOM 0 HG SER A 65 7.843 -1.526 6.121 1.00 10.56 H new ATOM 1046 N THR A 66 6.040 -4.442 6.038 1.00 4.48 N ATOM 1047 CA THR A 66 4.569 -4.603 5.991 1.00 3.80 C ATOM 1048 C THR A 66 3.990 -3.211 5.965 1.00 4.60 C ATOM 1049 O THR A 66 4.271 -2.418 6.837 1.00 5.33 O ATOM 1050 CB THR A 66 4.074 -5.333 7.253 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.649 -6.641 7.272 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.564 -5.481 7.165 1.00 3.40 C ATOM 0 H THR A 66 6.350 -3.907 6.849 1.00 4.48 H new ATOM 0 HA THR A 66 4.268 -5.185 5.120 1.00 3.80 H new ATOM 0 HB THR A 66 4.353 -4.776 8.147 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.345 -7.120 8.071 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.197 -5.997 8.052 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.105 -4.494 7.102 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.306 -6.058 6.277 1.00 3.40 H new ATOM 1060 N LEU A 67 3.053 -2.923 5.063 1.00 4.17 N ATOM 1061 CA LEU A 67 2.229 -1.743 4.817 1.00 3.85 C ATOM 1062 C LEU A 67 0.807 -1.997 5.314 1.00 3.80 C ATOM 1063 O LEU A 67 0.137 -2.959 4.838 1.00 5.54 O ATOM 1064 CB LEU A 67 2.304 -1.275 3.379 1.00 7.18 C ATOM 1065 CG LEU A 67 3.758 -1.054 2.805 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.632 -0.524 1.335 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.565 -0.045 3.637 1.00 11.66 C ATOM 0 H LEU A 67 2.819 -3.637 4.373 1.00 4.17 H new ATOM 0 HA LEU A 67 2.628 -0.906 5.390 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.793 -2.005 2.752 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.753 -0.339 3.292 1.00 7.18 H new ATOM 0 HG LEU A 67 4.288 -2.006 2.841 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.627 -0.364 0.919 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.098 -1.256 0.729 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.083 0.418 1.334 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.558 0.073 3.203 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.053 0.917 3.639 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.658 -0.409 4.660 1.00 11.66 H new ATOM 1079 N HIS A 68 0.280 -1.265 6.304 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.075 -1.386 6.781 1.00 4.17 C ATOM 1081 C HIS A 68 -2.133 -0.947 5.712 1.00 5.32 C ATOM 1082 O HIS A 68 -1.754 -0.185 4.864 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.344 -0.618 8.080 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.659 -1.156 9.309 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.021 -2.348 9.831 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.366 -0.657 10.080 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.193 -2.524 10.930 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.693 -1.536 11.087 1.00 16.30 N ATOM 0 H HIS A 68 0.815 -0.553 6.801 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.185 -2.451 6.985 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.036 0.418 7.939 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.419 -0.609 8.260 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.848 0.295 9.917 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.258 -3.374 11.592 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.433 -1.453 11.784 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.383 -1.573 5.680 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.427 -1.198 4.769 1.00 3.97 C ATOM 1098 C LEU A 69 -5.763 -0.848 5.370 1.00 5.07 C ATOM 1099 O LEU A 69 -6.435 -1.667 6.087 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.627 -2.392 3.638 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.748 -2.081 2.639 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.328 -0.997 1.630 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.997 -3.347 1.893 1.00 9.96 C ATOM 0 H LEU A 69 -3.639 -2.340 6.302 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.077 -0.263 4.331 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.692 -2.533 3.096 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.847 -3.332 4.144 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.627 -1.715 3.169 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.149 -0.805 0.939 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.081 -0.079 2.164 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.456 -1.338 1.071 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.790 -3.189 1.162 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.085 -3.652 1.379 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.298 -4.128 2.592 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.111 0.367 5.203 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.342 0.973 5.740 1.00 6.26 C ATOM 1117 C VAL A 70 -8.127 1.359 4.537 1.00 9.22 C ATOM 1118 O VAL A 70 -7.571 1.807 3.499 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.003 2.239 6.587 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.301 2.954 7.139 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.023 1.850 7.717 1.00 8.54 C ATOM 0 H VAL A 70 -5.545 1.027 4.669 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.886 0.290 6.393 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.518 2.972 5.942 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.014 3.829 7.722 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.929 3.264 6.304 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.856 2.262 7.772 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.784 2.732 8.311 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.485 1.097 8.356 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.108 1.446 7.283 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.441 1.181 4.561 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.252 1.296 3.387 1.00 16.06 C ATOM 1133 C LEU A 71 -11.364 2.267 3.741 1.00 18.09 C ATOM 1134 O LEU A 71 -12.153 2.149 4.669 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.897 -0.016 2.989 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.930 -1.132 2.572 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.674 -2.363 2.201 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.927 -0.746 1.445 1.00 19.57 C ATOM 0 H LEU A 71 -9.964 0.952 5.406 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.628 1.619 2.554 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.497 -0.374 3.826 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.583 0.173 2.163 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.317 -1.316 3.455 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.968 -3.141 1.909 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.259 -2.706 3.055 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.342 -2.147 1.367 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.287 -1.599 1.220 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.479 -0.460 0.549 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.313 0.092 1.776 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.394 3.390 2.920 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.122 4.530 3.238 1.00 25.83 C ATOM 1152 C ARG A 72 -13.608 4.437 3.218 1.00 27.74 C ATOM 1153 O ARG A 72 -14.208 3.794 2.365 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.776 5.521 2.054 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.311 6.978 2.300 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.528 8.103 1.595 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.143 9.411 2.165 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.854 10.652 1.780 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.955 10.907 0.824 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.377 11.710 2.377 1.00 35.02 N ATOM 0 H ARG A 72 -10.889 3.454 2.036 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.858 4.795 4.262 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.695 5.554 1.919 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.201 5.135 1.128 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.350 7.024 1.974 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.304 7.172 3.373 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.461 8.039 1.808 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.641 8.049 0.512 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.836 9.309 2.907 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.466 10.138 0.365 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.758 11.870 0.553 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.023 11.588 3.157 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.135 12.648 2.057 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.392 5.052 4.127 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.793 4.985 4.059 1.00 30.76 C ATOM 1176 C LEU A 73 -16.312 6.042 3.150 1.00 32.18 C ATOM 1177 O LEU A 73 -15.755 7.082 2.733 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.348 5.151 5.457 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.963 4.118 6.489 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.194 4.774 7.903 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.874 2.882 6.431 1.00 29.11 C ATOM 0 H LEU A 73 -14.034 5.597 4.911 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.106 4.021 3.658 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.038 6.128 5.828 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.436 5.167 5.387 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.933 3.811 6.307 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.928 4.061 8.683 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.572 5.664 7.997 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.243 5.052 8.008 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.562 2.164 7.190 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.906 3.181 6.617 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.801 2.422 5.445 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.566 5.808 2.787 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.401 6.812 2.052 1.00 35.33 C ATOM 1195 C ARG A 74 -18.648 8.056 2.897 1.00 36.22 C ATOM 1196 O ARG A 74 -18.554 9.159 2.377 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.677 6.196 1.547 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.441 4.941 0.655 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.544 5.396 -0.589 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.367 4.175 -1.468 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.742 4.204 -2.684 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.301 5.323 -3.199 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.589 3.036 -3.290 1.00 41.93 N ATOM 0 H ARG A 74 -18.051 4.932 2.981 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.841 7.137 1.175 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.300 5.918 2.397 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.231 6.941 0.976 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.940 4.156 1.222 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.391 4.530 0.313 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.027 6.203 -1.140 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.579 5.774 -0.252 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.734 3.283 -1.135 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.420 6.200 -2.692 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.838 5.319 -4.108 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.930 2.183 -2.847 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.130 2.990 -4.200 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.839 7.909 4.247 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.160 9.143 4.982 1.00 36.07 C ATOM 1219 C GLY A 75 -17.931 9.925 5.513 1.00 36.16 C ATOM 1220 O GLY A 75 -17.985 10.874 6.275 1.00 36.26 O ATOM 0 H GLY A 75 -18.782 7.045 4.786 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.735 9.799 4.328 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.803 8.890 5.825 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.726 9.451 5.137 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.497 9.833 5.744 1.00 36.19 C ATOM 1226 C GLY A 76 -14.396 9.900 4.689 1.00 36.20 C ATOM 1227 O GLY A 76 -13.404 9.078 4.739 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.417 10.771 3.781 1.00 0.00 O ATOM 0 H GLY A 76 -16.610 8.776 4.381 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.607 10.803 6.230 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.226 9.117 6.520 1.00 36.19 H new TER 1232 GLY A 76