USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 180:sc= -0.124 USER MOD Set 1.2: A 57 SER OG : rot -82:sc= 0.76 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.935 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= -0.0027 (180deg=-0.0027) USER MOD Single : A 1 MET N :NH3+ 147:sc= 1.29 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= -0.53 X(o=-0.53,f=-0.075) USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0582) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 1.27 (180deg=1.24) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -70:sc= 0.443 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0192 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 1.16 (180deg=0.924) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0496 K(o=-0.05,f=-0.96) USER MOD Single : A 33 LYS NZ :NH3+ -155:sc= -0.0369 (180deg=-0.592) USER MOD Single : A 40 GLN : amide:sc= -0.164 K(o=-0.16,f=-3.6!) USER MOD Single : A 41 GLN : amide:sc= 0.277 K(o=0.28,f=-3.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.2) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.524 USER MOD Single : A 60 ASN : amide:sc= -0.567 K(o=-0.57,f=-9.1e-05) 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 68:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.178 4.526 -3.321 1.00 9.67 N ATOM 2 CA MET A 1 -12.078 5.128 -1.973 1.00 10.38 C ATOM 3 C MET A 1 -10.700 5.665 -1.792 1.00 9.62 C ATOM 4 O MET A 1 -9.746 5.089 -2.312 1.00 9.62 O ATOM 5 CB MET A 1 -12.427 4.022 -0.963 1.00 13.77 C ATOM 6 CG MET A 1 -11.404 2.885 -0.951 1.00 16.29 C ATOM 7 SD MET A 1 -11.499 1.740 0.458 1.00 17.17 S ATOM 8 CE MET A 1 -9.955 0.884 0.029 1.00 16.11 C ATOM 0 H1 MET A 1 -12.828 3.715 -3.292 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.538 5.234 -3.992 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.238 4.205 -3.629 1.00 9.67 H new ATOM 0 HA MET A 1 -12.765 5.962 -1.828 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.493 4.455 0.035 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.411 3.617 -1.200 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.520 2.309 -1.869 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.405 3.321 -0.972 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.760 0.098 0.758 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.047 0.444 -0.964 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.130 1.597 0.035 1.00 16.11 H new ATOM 20 N GLN A 2 -10.568 6.705 -0.950 1.00 9.27 N ATOM 21 CA GLN A 2 -9.268 7.240 -0.691 1.00 9.07 C ATOM 22 C GLN A 2 -8.615 6.670 0.522 1.00 8.72 C ATOM 23 O GLN A 2 -9.254 6.685 1.573 1.00 8.22 O ATOM 24 CB GLN A 2 -9.407 8.722 -0.303 1.00 14.46 C ATOM 25 CG GLN A 2 -10.066 9.486 -1.453 1.00 17.01 C ATOM 26 CD GLN A 2 -10.321 10.889 -0.921 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.927 11.918 -1.469 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.216 10.858 0.102 1.00 19.49 N ATOM 0 H GLN A 2 -11.336 7.164 -0.461 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.695 7.029 -1.594 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.006 8.818 0.603 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.427 9.146 -0.084 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.418 9.511 -2.329 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.997 9.008 -1.759 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.496 9.965 0.507 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.607 11.728 0.464 1.00 19.49 H new ATOM 37 N ILE A 3 -7.354 6.210 0.435 1.00 5.87 N ATOM 38 CA ILE A 3 -6.527 5.814 1.532 1.00 5.07 C ATOM 39 C ILE A 3 -5.320 6.687 1.496 1.00 4.01 C ATOM 40 O ILE A 3 -4.907 7.214 0.465 1.00 4.61 O ATOM 41 CB ILE A 3 -6.127 4.368 1.523 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.367 3.999 0.238 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.351 3.486 1.820 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.140 2.503 0.025 1.00 10.83 C ATOM 0 H ILE A 3 -6.881 6.108 -0.463 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.101 5.930 2.451 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.412 4.179 2.324 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.918 4.392 -0.617 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.399 4.499 0.251 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.054 2.437 1.812 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.754 3.742 2.800 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.113 3.653 1.059 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.597 2.346 -0.907 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.559 2.101 0.855 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.102 1.993 -0.026 1.00 10.83 H new ATOM 56 N PHE A 4 -4.706 6.972 2.658 1.00 4.55 N ATOM 57 CA PHE A 4 -3.644 7.930 2.675 1.00 4.68 C ATOM 58 C PHE A 4 -2.378 7.162 2.834 1.00 5.30 C ATOM 59 O PHE A 4 -2.351 6.176 3.569 1.00 5.58 O ATOM 60 CB PHE A 4 -3.831 9.012 3.753 1.00 4.83 C ATOM 61 CG PHE A 4 -5.153 9.647 3.492 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.381 10.260 2.283 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.127 9.674 4.463 1.00 8.34 C ATOM 64 CE1 PHE A 4 -6.637 10.766 2.044 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.352 10.264 4.263 1.00 10.61 C ATOM 66 CZ PHE A 4 -7.624 10.735 3.001 1.00 8.90 C ATOM 0 H PHE A 4 -4.935 6.554 3.560 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.628 8.495 1.743 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.801 8.574 4.751 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.030 9.750 3.705 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.598 10.342 1.544 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -5.921 9.214 5.418 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -6.854 11.199 1.079 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.071 10.354 5.064 1.00 10.61 H new ATOM 0 HZ PHE A 4 -8.618 11.082 2.760 1.00 8.90 H new ATOM 76 N VAL A 5 -1.306 7.594 2.144 1.00 4.44 N ATOM 77 CA VAL A 5 -0.093 6.850 2.287 1.00 3.87 C ATOM 78 C VAL A 5 0.972 7.793 2.731 1.00 4.93 C ATOM 79 O VAL A 5 1.211 8.850 2.149 1.00 6.84 O ATOM 80 CB VAL A 5 0.352 6.132 1.047 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.876 5.919 1.038 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.485 4.842 1.023 1.00 9.13 C ATOM 0 H VAL A 5 -1.273 8.404 1.526 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.283 6.065 3.019 1.00 3.87 H new ATOM 0 HB VAL A 5 0.182 6.699 0.132 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.165 5.396 0.126 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.379 6.885 1.077 1.00 5.28 H new ATOM 0 HG13 VAL A 5 2.165 5.324 1.904 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.222 4.254 0.144 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.283 4.260 1.922 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.544 5.096 0.986 1.00 9.13 H new ATOM 92 N LYS A 6 1.741 7.530 3.803 1.00 6.04 N ATOM 93 CA LYS A 6 2.703 8.413 4.385 1.00 6.12 C ATOM 94 C LYS A 6 4.010 7.837 3.961 1.00 6.57 C ATOM 95 O LYS A 6 4.405 6.754 4.390 1.00 5.76 O ATOM 96 CB LYS A 6 2.679 8.331 5.921 1.00 7.45 C ATOM 97 CG LYS A 6 1.444 8.929 6.598 1.00 11.12 C ATOM 98 CD LYS A 6 1.444 8.803 8.122 1.00 14.54 C ATOM 99 CE LYS A 6 2.593 9.525 8.830 1.00 18.84 C ATOM 100 NZ LYS A 6 2.437 10.985 8.641 1.00 20.55 N ATOM 0 H LYS A 6 1.686 6.639 4.296 1.00 6.04 H new ATOM 0 HA LYS A 6 2.519 9.445 4.086 1.00 6.12 H new ATOM 0 HB2 LYS A 6 2.759 7.284 6.212 1.00 7.45 H new ATOM 0 HB3 LYS A 6 3.564 8.837 6.307 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.372 9.983 6.331 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.554 8.439 6.204 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.500 9.192 8.504 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.482 7.746 8.384 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.593 9.281 9.892 1.00 18.84 H new ATOM 0 HE3 LYS A 6 3.550 9.194 8.427 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 3.144 11.487 9.216 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 2.575 11.222 7.638 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.482 11.273 8.936 1.00 20.55 H new ATOM 114 N THR A 7 4.699 8.574 3.071 1.00 7.41 N ATOM 115 CA THR A 7 5.923 8.200 2.435 1.00 7.48 C ATOM 116 C THR A 7 7.010 8.274 3.451 1.00 8.75 C ATOM 117 O THR A 7 6.902 8.874 4.520 1.00 8.58 O ATOM 118 CB THR A 7 6.259 9.117 1.296 1.00 9.61 C ATOM 119 OG1 THR A 7 6.609 10.464 1.576 1.00 11.78 O ATOM 120 CG2 THR A 7 5.098 9.087 0.288 1.00 9.17 C ATOM 0 H THR A 7 4.377 9.496 2.776 1.00 7.41 H new ATOM 0 HA THR A 7 5.817 7.192 2.033 1.00 7.48 H new ATOM 0 HB THR A 7 7.195 8.711 0.912 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.801 10.933 0.737 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.325 9.749 -0.548 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.962 8.070 -0.080 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.183 9.421 0.777 1.00 9.17 H new ATOM 128 N LEU A 8 8.188 7.706 3.137 1.00 9.84 N ATOM 129 CA LEU A 8 9.219 7.593 4.121 1.00 14.15 C ATOM 130 C LEU A 8 9.914 8.882 4.397 1.00 17.37 C ATOM 131 O LEU A 8 10.112 9.228 5.561 1.00 17.01 O ATOM 132 CB LEU A 8 10.275 6.539 3.750 1.00 16.63 C ATOM 133 CG LEU A 8 11.576 6.490 4.570 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.416 5.871 5.969 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.702 5.695 3.888 1.00 19.31 C ATOM 0 H LEU A 8 8.424 7.331 2.218 1.00 9.84 H new ATOM 0 HA LEU A 8 8.695 7.280 5.024 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.803 5.558 3.816 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.546 6.693 2.706 1.00 16.63 H new ATOM 0 HG LEU A 8 11.835 7.546 4.650 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.378 5.874 6.481 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.697 6.454 6.545 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.059 4.845 5.874 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.588 5.703 4.522 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.377 4.666 3.730 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.939 6.152 2.927 1.00 19.31 H new ATOM 147 N THR A 9 10.216 9.702 3.374 1.00 18.33 N ATOM 148 CA THR A 9 10.656 11.054 3.523 1.00 19.24 C ATOM 149 C THR A 9 9.689 11.884 4.295 1.00 19.48 C ATOM 150 O THR A 9 9.994 12.512 5.308 1.00 23.14 O ATOM 151 CB THR A 9 11.039 11.689 2.219 1.00 18.97 C ATOM 152 OG1 THR A 9 10.032 11.559 1.226 1.00 20.24 O ATOM 153 CG2 THR A 9 12.408 11.106 1.829 1.00 19.70 C ATOM 0 H THR A 9 10.150 9.409 2.399 1.00 18.33 H new ATOM 0 HA THR A 9 11.569 11.009 4.116 1.00 19.24 H new ATOM 0 HB THR A 9 11.129 12.771 2.320 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.331 11.990 0.398 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.732 11.539 0.882 1.00 19.70 H new ATOM 0 HG22 THR A 9 13.138 11.341 2.604 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.326 10.024 1.724 1.00 19.70 H new ATOM 161 N GLY A 10 8.458 11.918 3.752 1.00 19.43 N ATOM 162 CA GLY A 10 7.365 12.520 4.450 1.00 18.74 C ATOM 163 C GLY A 10 6.431 13.291 3.582 1.00 17.62 C ATOM 164 O GLY A 10 6.306 14.514 3.627 1.00 19.74 O ATOM 0 H GLY A 10 8.221 11.532 2.838 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.804 11.740 4.964 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.762 13.185 5.217 1.00 18.74 H new ATOM 168 N LYS A 11 5.685 12.600 2.703 1.00 13.56 N ATOM 169 CA LYS A 11 4.566 13.237 2.081 1.00 11.91 C ATOM 170 C LYS A 11 3.363 12.377 2.267 1.00 10.18 C ATOM 171 O LYS A 11 3.383 11.170 2.030 1.00 9.10 O ATOM 172 CB LYS A 11 4.912 13.486 0.603 1.00 13.43 C ATOM 173 CG LYS A 11 4.020 14.403 -0.237 1.00 16.69 C ATOM 174 CD LYS A 11 4.178 14.185 -1.743 1.00 17.92 C ATOM 175 CE LYS A 11 5.637 14.339 -2.177 1.00 20.81 C ATOM 176 NZ LYS A 11 5.804 14.066 -3.622 1.00 21.93 N ATOM 0 H LYS A 11 5.848 11.631 2.429 1.00 13.56 H new ATOM 0 HA LYS A 11 4.341 14.204 2.532 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.923 13.893 0.569 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.942 12.516 0.107 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.979 14.239 0.040 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.253 15.441 -0.001 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.821 13.190 -2.008 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.558 14.901 -2.283 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.979 15.350 -1.955 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.263 13.657 -1.602 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.795 14.228 -3.894 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.548 13.078 -3.820 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.187 14.700 -4.169 1.00 21.93 H new ATOM 190 N THR A 12 2.256 12.974 2.744 1.00 9.63 N ATOM 191 CA THR A 12 0.996 12.304 2.839 1.00 9.85 C ATOM 192 C THR A 12 0.264 12.286 1.541 1.00 11.66 C ATOM 193 O THR A 12 -0.472 13.210 1.198 1.00 12.33 O ATOM 194 CB THR A 12 0.140 13.085 3.792 1.00 10.85 C ATOM 195 OG1 THR A 12 0.703 13.299 5.078 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.115 12.217 3.985 1.00 9.63 C ATOM 0 H THR A 12 2.236 13.940 3.070 1.00 9.63 H new ATOM 0 HA THR A 12 1.186 11.279 3.156 1.00 9.85 H new ATOM 0 HB THR A 12 -0.021 14.078 3.371 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.077 13.816 5.627 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.800 12.715 4.672 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.608 12.071 3.024 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.828 11.249 4.397 1.00 9.63 H new ATOM 204 N ILE A 13 0.371 11.197 0.759 1.00 10.42 N ATOM 205 CA ILE A 13 -0.262 11.109 -0.520 1.00 11.84 C ATOM 206 C ILE A 13 -1.617 10.489 -0.479 1.00 10.55 C ATOM 207 O ILE A 13 -1.902 9.590 0.310 1.00 11.92 O ATOM 208 CB ILE A 13 0.709 10.514 -1.496 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.985 9.043 -1.144 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.953 11.418 -1.540 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.884 8.301 -2.132 1.00 16.46 C ATOM 0 H ILE A 13 0.904 10.367 1.018 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.503 12.109 -0.881 1.00 11.84 H new ATOM 0 HB ILE A 13 0.304 10.481 -2.507 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.444 9.001 -0.156 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.033 8.516 -1.076 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.677 11.007 -2.244 1.00 17.08 H new ATOM 0 HG22 ILE A 13 1.664 12.419 -1.860 1.00 17.08 H new ATOM 0 HG23 ILE A 13 2.401 11.469 -0.548 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.020 7.272 -1.798 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.421 8.304 -3.119 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.853 8.796 -2.185 1.00 16.46 H new ATOM 223 N THR A 14 -2.559 10.999 -1.292 1.00 9.39 N ATOM 224 CA THR A 14 -3.869 10.425 -1.326 1.00 9.63 C ATOM 225 C THR A 14 -4.062 9.439 -2.426 1.00 11.20 C ATOM 226 O THR A 14 -3.675 9.672 -3.570 1.00 11.63 O ATOM 227 CB THR A 14 -4.998 11.390 -1.539 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.928 12.306 -0.456 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.417 10.797 -1.553 1.00 11.66 C ATOM 0 H THR A 14 -2.419 11.794 -1.915 1.00 9.39 H new ATOM 0 HA THR A 14 -3.908 9.981 -0.331 1.00 9.63 H new ATOM 0 HB THR A 14 -4.864 11.816 -2.533 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.189 11.853 0.373 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.143 11.594 -1.715 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.497 10.065 -2.356 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.618 10.312 -0.598 1.00 11.66 H new ATOM 237 N LEU A 15 -4.554 8.215 -2.163 1.00 8.29 N ATOM 238 CA LEU A 15 -4.704 7.278 -3.233 1.00 9.03 C ATOM 239 C LEU A 15 -6.128 6.841 -3.252 1.00 8.59 C ATOM 240 O LEU A 15 -6.667 6.312 -2.281 1.00 7.79 O ATOM 241 CB LEU A 15 -3.825 6.040 -2.987 1.00 11.08 C ATOM 242 CG LEU A 15 -2.331 6.369 -2.823 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.698 5.016 -2.458 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.618 6.991 -4.035 1.00 15.88 C ATOM 0 H LEU A 15 -4.839 7.881 -1.242 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.410 7.744 -4.174 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.176 5.527 -2.091 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.947 5.347 -3.819 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.222 7.154 -2.074 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.624 5.142 -2.318 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.143 4.643 -1.535 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.878 4.302 -3.261 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.572 7.174 -3.788 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.677 6.307 -4.882 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.099 7.934 -4.296 1.00 15.88 H new ATOM 256 N GLU A 16 -6.695 6.850 -4.472 1.00 11.04 N ATOM 257 CA GLU A 16 -7.887 6.208 -4.932 1.00 11.50 C ATOM 258 C GLU A 16 -7.667 4.793 -5.344 1.00 10.13 C ATOM 259 O GLU A 16 -6.949 4.477 -6.292 1.00 9.83 O ATOM 260 CB GLU A 16 -8.804 6.885 -5.965 1.00 17.22 C ATOM 261 CG GLU A 16 -8.976 8.365 -5.617 1.00 23.33 C ATOM 262 CD GLU A 16 -10.105 9.064 -6.362 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.251 8.584 -6.152 1.00 28.90 O ATOM 264 OE2 GLU A 16 -9.970 10.039 -7.148 1.00 28.86 O ATOM 0 H GLU A 16 -6.258 7.376 -5.229 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.456 6.297 -4.007 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.378 6.784 -6.963 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.775 6.391 -5.981 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.155 8.454 -4.546 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.042 8.885 -5.828 1.00 23.33 H new ATOM 271 N VAL A 17 -8.232 3.797 -4.639 1.00 8.99 N ATOM 272 CA VAL A 17 -8.188 2.404 -4.958 1.00 8.85 C ATOM 273 C VAL A 17 -9.622 2.058 -4.753 1.00 8.04 C ATOM 274 O VAL A 17 -10.398 2.771 -4.118 1.00 8.99 O ATOM 275 CB VAL A 17 -7.247 1.613 -4.098 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.795 1.684 -4.599 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.371 2.148 -2.661 1.00 10.54 C ATOM 0 H VAL A 17 -8.757 3.980 -3.784 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.799 2.176 -5.950 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.518 0.558 -4.138 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.154 1.095 -3.942 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.740 1.286 -5.612 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.460 2.721 -4.598 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.698 1.593 -2.007 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.106 3.205 -2.642 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.397 2.025 -2.314 1.00 10.54 H new ATOM 287 N GLU A 18 -10.165 0.999 -5.379 1.00 7.29 N ATOM 288 CA GLU A 18 -11.393 0.335 -5.073 1.00 7.08 C ATOM 289 C GLU A 18 -11.037 -0.726 -4.088 1.00 6.45 C ATOM 290 O GLU A 18 -9.964 -1.311 -4.219 1.00 5.28 O ATOM 291 CB GLU A 18 -12.252 -0.147 -6.254 1.00 10.28 C ATOM 292 CG GLU A 18 -12.297 0.848 -7.415 1.00 12.65 C ATOM 293 CD GLU A 18 -13.129 2.084 -7.101 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.146 2.112 -6.358 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.847 3.070 -7.832 1.00 18.17 O ATOM 0 H GLU A 18 -9.697 0.568 -6.176 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.092 1.061 -4.657 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.860 -1.098 -6.615 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.267 -0.332 -5.904 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.281 1.153 -7.665 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.707 0.354 -8.296 1.00 12.65 H new ATOM 302 N PRO A 19 -11.857 -1.041 -3.130 1.00 7.24 N ATOM 303 CA PRO A 19 -11.541 -1.991 -2.103 1.00 7.07 C ATOM 304 C PRO A 19 -11.636 -3.434 -2.463 1.00 6.65 C ATOM 305 O PRO A 19 -11.310 -4.193 -1.551 1.00 6.37 O ATOM 306 CB PRO A 19 -12.622 -1.672 -1.073 1.00 7.61 C ATOM 307 CG PRO A 19 -13.825 -1.431 -1.998 1.00 8.16 C ATOM 308 CD PRO A 19 -13.180 -0.451 -2.992 1.00 7.49 C ATOM 0 HA PRO A 19 -10.497 -1.889 -1.805 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.790 -2.496 -0.380 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.378 -0.795 -0.473 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.176 -2.345 -2.477 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.677 -0.998 -1.474 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.716 -0.410 -3.940 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.141 0.567 -2.604 1.00 7.49 H new ATOM 316 N SER A 20 -11.907 -3.897 -3.696 1.00 6.80 N ATOM 317 CA SER A 20 -11.818 -5.279 -4.053 1.00 6.28 C ATOM 318 C SER A 20 -10.464 -5.607 -4.580 1.00 8.45 C ATOM 319 O SER A 20 -10.211 -6.801 -4.729 1.00 7.26 O ATOM 320 CB SER A 20 -12.832 -5.475 -5.194 1.00 8.57 C ATOM 321 OG SER A 20 -14.161 -5.403 -4.700 1.00 11.13 O ATOM 0 H SER A 20 -12.196 -3.294 -4.466 1.00 6.80 H new ATOM 0 HA SER A 20 -12.010 -5.913 -3.187 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.680 -4.712 -5.957 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.668 -6.441 -5.672 1.00 8.57 H new ATOM 0 HG SER A 20 -14.792 -5.528 -5.439 1.00 11.13 H new ATOM 327 N ASP A 21 -9.509 -4.708 -4.882 1.00 7.50 N ATOM 328 CA ASP A 21 -8.222 -5.052 -5.400 1.00 7.70 C ATOM 329 C ASP A 21 -7.342 -5.495 -4.282 1.00 7.08 C ATOM 330 O ASP A 21 -7.606 -5.393 -3.085 1.00 8.11 O ATOM 331 CB ASP A 21 -7.581 -4.016 -6.339 1.00 11.00 C ATOM 332 CG ASP A 21 -8.486 -3.710 -7.523 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.570 -4.530 -8.477 1.00 14.36 O ATOM 334 OD2 ASP A 21 -9.164 -2.649 -7.574 1.00 18.03 O ATOM 0 H ASP A 21 -9.639 -3.704 -4.760 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.367 -5.890 -6.082 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.378 -3.098 -5.787 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.623 -4.391 -6.698 1.00 11.00 H new ATOM 339 N THR A 22 -6.181 -6.016 -4.717 1.00 5.37 N ATOM 340 CA THR A 22 -4.993 -6.455 -4.052 1.00 6.01 C ATOM 341 C THR A 22 -4.070 -5.343 -3.687 1.00 8.01 C ATOM 342 O THR A 22 -4.223 -4.240 -4.208 1.00 8.11 O ATOM 343 CB THR A 22 -4.230 -7.472 -4.847 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.837 -6.995 -6.125 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.026 -8.782 -4.974 1.00 9.65 C ATOM 0 H THR A 22 -6.065 -6.150 -5.721 1.00 5.37 H new ATOM 0 HA THR A 22 -5.358 -6.914 -3.133 1.00 6.01 H new ATOM 0 HB THR A 22 -3.313 -7.671 -4.293 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.343 -7.697 -6.598 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.450 -9.503 -5.555 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.219 -9.188 -3.981 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.973 -8.585 -5.476 1.00 9.65 H new ATOM 353 N ILE A 23 -3.172 -5.572 -2.712 1.00 8.32 N ATOM 354 CA ILE A 23 -2.246 -4.576 -2.271 1.00 9.92 C ATOM 355 C ILE A 23 -1.258 -4.255 -3.338 1.00 10.01 C ATOM 356 O ILE A 23 -0.587 -3.225 -3.392 1.00 8.71 O ATOM 357 CB ILE A 23 -1.722 -4.908 -0.905 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.821 -4.815 0.168 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.614 -3.981 -0.378 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.509 -3.460 0.322 1.00 12.30 C ATOM 0 H ILE A 23 -3.088 -6.463 -2.222 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.743 -3.619 -2.115 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.332 -5.915 -1.052 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.583 -5.561 -0.058 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.384 -5.087 1.129 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.307 -4.309 0.615 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.242 -4.017 -1.052 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.990 -2.959 -0.323 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.262 -3.522 1.107 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.769 -2.704 0.587 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.987 -3.186 -0.618 1.00 12.30 H new ATOM 372 N GLU A 24 -1.114 -5.111 -4.366 1.00 9.54 N ATOM 373 CA GLU A 24 -0.364 -4.951 -5.572 1.00 11.81 C ATOM 374 C GLU A 24 -0.656 -3.754 -6.410 1.00 11.14 C ATOM 375 O GLU A 24 0.149 -3.044 -7.012 1.00 10.62 O ATOM 376 CB GLU A 24 -0.441 -6.166 -6.512 1.00 19.24 C ATOM 377 CG GLU A 24 0.154 -7.445 -5.918 1.00 27.76 C ATOM 378 CD GLU A 24 0.359 -8.431 -7.058 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.202 -8.138 -7.947 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.354 -9.470 -7.032 1.00 36.51 O ATOM 0 H GLU A 24 -1.579 -6.019 -4.345 1.00 9.54 H new ATOM 0 HA GLU A 24 0.631 -4.824 -5.146 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.484 -6.348 -6.771 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.081 -5.930 -7.439 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.101 -7.232 -5.421 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.514 -7.864 -5.165 1.00 27.76 H new ATOM 387 N ASN A 25 -1.960 -3.426 -6.437 1.00 9.43 N ATOM 388 CA ASN A 25 -2.585 -2.249 -6.955 1.00 10.96 C ATOM 389 C ASN A 25 -2.243 -1.031 -6.169 1.00 9.68 C ATOM 390 O ASN A 25 -1.926 0.047 -6.670 1.00 9.33 O ATOM 391 CB ASN A 25 -4.092 -2.529 -7.080 1.00 16.78 C ATOM 392 CG ASN A 25 -4.767 -1.505 -7.981 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.435 -0.535 -7.625 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.615 -1.759 -9.309 1.00 24.70 N ATOM 0 H ASN A 25 -2.655 -4.064 -6.049 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.200 -2.019 -7.949 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.247 -3.530 -7.482 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.552 -2.508 -6.092 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.053 -1.148 -9.998 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.063 -2.560 -9.615 1.00 24.70 H new ATOM 401 N VAL A 26 -2.220 -1.142 -4.829 1.00 6.52 N ATOM 402 CA VAL A 26 -1.798 -0.106 -3.938 1.00 5.53 C ATOM 403 C VAL A 26 -0.374 0.262 -4.176 1.00 4.42 C ATOM 404 O VAL A 26 0.009 1.431 -4.204 1.00 3.40 O ATOM 405 CB VAL A 26 -1.918 -0.541 -2.508 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.509 0.584 -1.542 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.378 -0.886 -2.168 1.00 8.12 C ATOM 0 H VAL A 26 -2.509 -1.992 -4.345 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.446 0.750 -4.129 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.264 -1.405 -2.395 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.608 0.235 -0.514 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.474 0.867 -1.731 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.155 1.448 -1.695 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.445 -1.199 -1.126 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.005 -0.008 -2.324 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.720 -1.695 -2.813 1.00 8.12 H new ATOM 417 N LYS A 27 0.527 -0.719 -4.360 1.00 2.64 N ATOM 418 CA LYS A 27 1.894 -0.540 -4.740 1.00 4.14 C ATOM 419 C LYS A 27 2.003 0.082 -6.089 1.00 5.58 C ATOM 420 O LYS A 27 2.832 0.976 -6.252 1.00 4.11 O ATOM 421 CB LYS A 27 2.829 -1.753 -4.601 1.00 3.97 C ATOM 422 CG LYS A 27 2.798 -2.416 -3.223 1.00 7.45 C ATOM 423 CD LYS A 27 3.792 -3.572 -3.093 1.00 9.02 C ATOM 424 CE LYS A 27 3.565 -4.412 -1.835 1.00 12.90 C ATOM 425 NZ LYS A 27 4.353 -5.664 -1.827 1.00 15.47 N ATOM 0 H LYS A 27 0.284 -1.702 -4.235 1.00 2.64 H new ATOM 0 HA LYS A 27 2.273 0.145 -3.982 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.559 -2.494 -5.354 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.850 -1.437 -4.817 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.017 -1.668 -2.461 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.792 -2.786 -3.026 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.713 -4.213 -3.971 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.806 -3.173 -3.079 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.825 -3.820 -0.957 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.506 -4.655 -1.753 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.334 -6.080 -0.874 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.943 -6.336 -2.506 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.336 -5.457 -2.095 1.00 15.47 H new ATOM 439 N ALA A 28 1.162 -0.263 -7.081 1.00 6.61 N ATOM 440 CA ALA A 28 1.173 0.236 -8.421 1.00 7.74 C ATOM 441 C ALA A 28 0.839 1.687 -8.461 1.00 9.17 C ATOM 442 O ALA A 28 1.370 2.443 -9.273 1.00 11.45 O ATOM 443 CB ALA A 28 0.145 -0.602 -9.200 1.00 7.68 C ATOM 0 H ALA A 28 0.417 -0.944 -6.933 1.00 6.61 H new ATOM 0 HA ALA A 28 2.164 0.147 -8.866 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.110 -0.264 -10.236 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.435 -1.652 -9.171 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.839 -0.484 -8.746 1.00 7.68 H new ATOM 449 N LYS A 29 -0.197 2.039 -7.679 1.00 8.96 N ATOM 450 CA LYS A 29 -0.546 3.396 -7.392 1.00 7.90 C ATOM 451 C LYS A 29 0.473 4.213 -6.674 1.00 6.92 C ATOM 452 O LYS A 29 0.588 5.400 -6.972 1.00 6.87 O ATOM 453 CB LYS A 29 -1.881 3.413 -6.628 1.00 10.28 C ATOM 454 CG LYS A 29 -2.949 2.965 -7.628 1.00 14.94 C ATOM 455 CD LYS A 29 -3.803 4.045 -8.293 1.00 19.69 C ATOM 456 CE LYS A 29 -5.019 3.391 -8.952 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.903 4.343 -9.660 1.00 24.98 N ATOM 0 H LYS A 29 -0.811 1.358 -7.232 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.621 3.883 -8.364 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.847 2.743 -5.769 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.099 4.410 -6.246 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.453 2.398 -8.416 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.620 2.277 -7.115 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.126 4.777 -7.553 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.216 4.582 -9.038 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.674 2.636 -9.659 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.598 2.872 -8.188 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.703 3.828 -10.080 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.262 5.050 -8.987 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.367 4.821 -10.412 1.00 24.98 H new ATOM 471 N ILE A 30 1.214 3.630 -5.715 1.00 4.57 N ATOM 472 CA ILE A 30 2.324 4.346 -5.167 1.00 5.58 C ATOM 473 C ILE A 30 3.430 4.391 -6.164 1.00 7.26 C ATOM 474 O ILE A 30 4.125 5.401 -6.262 1.00 9.46 O ATOM 475 CB ILE A 30 2.665 3.797 -3.813 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.583 3.784 -2.721 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.841 4.594 -3.224 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.801 2.685 -1.682 1.00 2.00 C ATOM 0 H ILE A 30 1.055 2.699 -5.330 1.00 4.57 H new ATOM 0 HA ILE A 30 2.082 5.392 -4.979 1.00 5.58 H new ATOM 0 HB ILE A 30 2.864 2.750 -4.041 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.567 4.752 -2.221 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.606 3.649 -3.186 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.092 4.198 -2.240 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.706 4.506 -3.882 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.560 5.643 -3.132 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.006 2.726 -0.937 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.788 1.712 -2.173 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.764 2.832 -1.193 1.00 2.00 H new ATOM 490 N GLN A 31 3.671 3.411 -7.053 1.00 7.06 N ATOM 491 CA GLN A 31 4.624 3.521 -8.112 1.00 8.67 C ATOM 492 C GLN A 31 4.348 4.653 -9.041 1.00 10.90 C ATOM 493 O GLN A 31 5.261 5.422 -9.336 1.00 9.63 O ATOM 494 CB GLN A 31 4.741 2.133 -8.766 1.00 9.12 C ATOM 495 CG GLN A 31 5.945 1.993 -9.699 1.00 10.76 C ATOM 496 CD GLN A 31 5.854 0.561 -10.208 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.954 -0.256 -10.018 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.849 0.165 -11.046 1.00 14.76 N ATOM 0 H GLN A 31 3.187 2.513 -7.034 1.00 7.06 H new ATOM 0 HA GLN A 31 5.604 3.798 -7.724 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.809 1.377 -7.984 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.830 1.928 -9.329 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.901 2.711 -10.518 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.882 2.170 -9.171 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.627 0.794 -11.247 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.818 -0.761 -11.473 1.00 14.76 H new ATOM 507 N ASP A 32 3.098 4.794 -9.517 1.00 10.93 N ATOM 508 CA ASP A 32 2.541 5.729 -10.445 1.00 14.01 C ATOM 509 C ASP A 32 2.665 7.121 -9.929 1.00 14.04 C ATOM 510 O ASP A 32 2.966 7.997 -10.738 1.00 13.39 O ATOM 511 CB ASP A 32 1.062 5.397 -10.706 1.00 18.01 C ATOM 512 CG ASP A 32 0.546 6.079 -11.965 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.060 5.811 -13.083 1.00 25.17 O ATOM 514 OD2 ASP A 32 -0.463 6.824 -11.844 1.00 26.29 O ATOM 0 H ASP A 32 2.373 4.151 -9.198 1.00 10.93 H new ATOM 0 HA ASP A 32 3.095 5.656 -11.381 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.943 4.318 -10.802 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.462 5.709 -9.851 1.00 18.01 H new ATOM 519 N LYS A 33 2.456 7.324 -8.616 1.00 14.22 N ATOM 520 CA LYS A 33 2.625 8.559 -7.915 1.00 14.00 C ATOM 521 C LYS A 33 3.997 9.037 -7.586 1.00 12.37 C ATOM 522 O LYS A 33 4.465 10.120 -7.934 1.00 12.17 O ATOM 523 CB LYS A 33 1.711 8.594 -6.678 1.00 18.62 C ATOM 524 CG LYS A 33 1.582 9.997 -6.084 1.00 24.00 C ATOM 525 CD LYS A 33 0.258 10.210 -5.348 1.00 27.61 C ATOM 526 CE LYS A 33 -0.977 10.421 -6.226 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.738 11.722 -6.890 1.00 30.06 N ATOM 0 H LYS A 33 2.147 6.571 -8.002 1.00 14.22 H new ATOM 0 HA LYS A 33 2.331 9.291 -8.668 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.722 8.226 -6.951 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.105 7.917 -5.920 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.408 10.172 -5.394 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.671 10.734 -6.882 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.079 9.346 -4.707 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.365 11.075 -4.694 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.089 9.618 -6.954 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.890 10.441 -5.630 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.648 12.148 -7.157 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.236 12.358 -6.238 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.161 11.576 -7.743 1.00 30.06 H new ATOM 541 N GLU A 34 4.755 8.167 -6.895 1.00 10.11 N ATOM 542 CA GLU A 34 5.983 8.551 -6.270 1.00 10.07 C ATOM 543 C GLU A 34 7.156 8.055 -7.044 1.00 9.32 C ATOM 544 O GLU A 34 8.084 8.858 -7.120 1.00 11.61 O ATOM 545 CB GLU A 34 6.031 8.118 -4.795 1.00 14.77 C ATOM 546 CG GLU A 34 5.318 9.014 -3.780 1.00 18.75 C ATOM 547 CD GLU A 34 6.007 10.343 -3.505 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.201 10.221 -3.123 1.00 25.19 O ATOM 549 OE2 GLU A 34 5.390 11.424 -3.701 1.00 21.95 O ATOM 0 H GLU A 34 4.513 7.184 -6.768 1.00 10.11 H new ATOM 0 HA GLU A 34 6.033 9.640 -6.273 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.603 7.118 -4.722 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.077 8.039 -4.500 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.308 9.212 -4.138 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.222 8.470 -2.841 1.00 18.75 H new ATOM 556 N GLY A 35 7.172 6.854 -7.648 1.00 7.22 N ATOM 557 CA GLY A 35 8.201 6.356 -8.507 1.00 6.29 C ATOM 558 C GLY A 35 9.018 5.335 -7.793 1.00 6.93 C ATOM 559 O GLY A 35 10.053 4.850 -8.249 1.00 7.41 O ATOM 0 H GLY A 35 6.412 6.184 -7.527 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.758 5.917 -9.401 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.838 7.177 -8.837 1.00 6.29 H new ATOM 563 N ILE A 36 8.541 4.904 -6.611 1.00 5.86 N ATOM 564 CA ILE A 36 8.957 3.820 -5.778 1.00 6.07 C ATOM 565 C ILE A 36 8.578 2.448 -6.220 1.00 6.36 C ATOM 566 O ILE A 36 7.364 2.253 -6.244 1.00 6.18 O ATOM 567 CB ILE A 36 8.734 4.193 -4.342 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.146 3.012 -3.447 1.00 8.52 C ATOM 569 CG2 ILE A 36 7.277 4.567 -4.024 1.00 7.36 C ATOM 570 CD1 ILE A 36 9.306 3.435 -1.987 1.00 9.49 C ATOM 0 H ILE A 36 7.751 5.390 -6.185 1.00 5.86 H new ATOM 0 HA ILE A 36 10.032 3.686 -5.898 1.00 6.07 H new ATOM 0 HB ILE A 36 9.341 5.077 -4.149 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.396 2.224 -3.517 1.00 8.52 H new ATOM 0 HG13 ILE A 36 10.085 2.592 -3.809 1.00 8.52 H new ATOM 0 HG21 ILE A 36 7.190 4.825 -2.969 1.00 7.36 H new ATOM 0 HG22 ILE A 36 6.980 5.421 -4.632 1.00 7.36 H new ATOM 0 HG23 ILE A 36 6.627 3.720 -4.245 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.597 2.572 -1.388 1.00 9.49 H new ATOM 0 HD12 ILE A 36 10.075 4.204 -1.913 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.360 3.831 -1.617 1.00 9.49 H new ATOM 582 N PRO A 37 9.320 1.447 -6.591 1.00 8.65 N ATOM 583 CA PRO A 37 8.857 0.209 -7.146 1.00 9.18 C ATOM 584 C PRO A 37 8.387 -0.701 -6.063 1.00 9.85 C ATOM 585 O PRO A 37 8.840 -0.472 -4.943 1.00 8.51 O ATOM 586 CB PRO A 37 10.087 -0.415 -7.802 1.00 11.42 C ATOM 587 CG PRO A 37 11.249 0.140 -6.963 1.00 9.27 C ATOM 588 CD PRO A 37 10.768 1.568 -6.656 1.00 8.33 C ATOM 0 HA PRO A 37 8.032 0.367 -7.840 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.052 -1.504 -7.771 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.174 -0.129 -8.850 1.00 11.42 H new ATOM 0 HG2 PRO A 37 11.410 -0.440 -6.055 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.189 0.136 -7.515 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.180 1.934 -5.716 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.075 2.268 -7.433 1.00 8.33 H new ATOM 596 N PRO A 38 7.577 -1.700 -6.252 1.00 8.71 N ATOM 597 CA PRO A 38 6.934 -2.445 -5.209 1.00 9.08 C ATOM 598 C PRO A 38 7.864 -3.162 -4.291 1.00 9.28 C ATOM 599 O PRO A 38 7.525 -3.496 -3.157 1.00 6.50 O ATOM 600 CB PRO A 38 6.105 -3.487 -5.957 1.00 10.31 C ATOM 601 CG PRO A 38 5.637 -2.672 -7.173 1.00 10.81 C ATOM 602 CD PRO A 38 6.852 -1.793 -7.510 1.00 12.00 C ATOM 0 HA PRO A 38 6.372 -1.762 -4.571 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.697 -4.355 -6.246 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.270 -3.855 -5.361 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.366 -3.318 -8.008 1.00 10.81 H new ATOM 0 HG3 PRO A 38 4.759 -2.070 -6.938 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.465 -2.241 -8.292 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.547 -0.810 -7.869 1.00 12.00 H new ATOM 610 N ASP A 39 9.090 -3.432 -4.773 1.00 11.20 N ATOM 611 CA ASP A 39 10.100 -4.182 -4.092 1.00 14.96 C ATOM 612 C ASP A 39 10.582 -3.483 -2.868 1.00 13.99 C ATOM 613 O ASP A 39 10.786 -4.076 -1.809 1.00 13.75 O ATOM 614 CB ASP A 39 11.223 -4.466 -5.104 1.00 24.16 C ATOM 615 CG ASP A 39 12.376 -5.329 -4.611 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.047 -6.389 -4.014 1.00 35.55 O ATOM 617 OD2 ASP A 39 13.572 -4.970 -4.777 1.00 34.22 O ATOM 0 H ASP A 39 9.394 -3.108 -5.691 1.00 11.20 H new ATOM 0 HA ASP A 39 9.694 -5.126 -3.728 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.783 -4.950 -5.976 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.630 -3.512 -5.440 1.00 24.16 H new ATOM 622 N GLN A 40 10.653 -2.144 -2.973 1.00 11.60 N ATOM 623 CA GLN A 40 11.242 -1.269 -2.007 1.00 10.76 C ATOM 624 C GLN A 40 10.217 -0.804 -1.031 1.00 8.01 C ATOM 625 O GLN A 40 10.419 -0.422 0.121 1.00 8.96 O ATOM 626 CB GLN A 40 11.816 0.005 -2.650 1.00 11.14 C ATOM 627 CG GLN A 40 12.507 1.029 -1.748 1.00 14.85 C ATOM 628 CD GLN A 40 13.221 2.075 -2.593 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.449 2.765 -3.257 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.554 2.299 -2.438 1.00 18.16 N ATOM 0 H GLN A 40 10.278 -1.644 -3.779 1.00 11.60 H new ATOM 0 HA GLN A 40 12.034 -1.845 -1.529 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.532 -0.302 -3.412 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.001 0.513 -3.165 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.772 1.511 -1.103 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.222 0.527 -1.096 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.114 1.668 -1.865 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.993 3.098 -2.895 1.00 18.16 H new ATOM 639 N GLN A 41 8.945 -1.004 -1.421 1.00 6.52 N ATOM 640 CA GLN A 41 7.843 -0.799 -0.532 1.00 3.87 C ATOM 641 C GLN A 41 7.588 -1.874 0.468 1.00 4.79 C ATOM 642 O GLN A 41 7.359 -3.052 0.202 1.00 6.34 O ATOM 643 CB GLN A 41 6.519 -0.562 -1.278 1.00 4.20 C ATOM 644 CG GLN A 41 6.568 0.580 -2.295 1.00 3.20 C ATOM 645 CD GLN A 41 5.243 0.717 -3.033 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.147 0.629 -2.483 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.313 1.004 -4.360 1.00 7.13 N ATOM 0 H GLN A 41 8.679 -1.309 -2.357 1.00 6.52 H new ATOM 0 HA GLN A 41 8.170 0.088 0.011 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.236 -1.480 -1.793 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.737 -0.351 -0.549 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.802 1.515 -1.785 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.369 0.399 -3.011 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.221 1.078 -4.819 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.457 1.146 -4.897 1.00 7.13 H new ATOM 656 N ARG A 42 7.420 -1.484 1.744 1.00 5.73 N ATOM 657 CA ARG A 42 6.842 -2.207 2.834 1.00 6.97 C ATOM 658 C ARG A 42 5.678 -1.437 3.354 1.00 7.15 C ATOM 659 O ARG A 42 5.813 -0.316 3.840 1.00 7.33 O ATOM 660 CB ARG A 42 7.929 -2.534 3.872 1.00 13.23 C ATOM 661 CG ARG A 42 7.460 -3.420 5.027 1.00 21.27 C ATOM 662 CD ARG A 42 8.571 -3.821 6.000 1.00 26.14 C ATOM 663 NE ARG A 42 9.371 -4.907 5.367 1.00 32.26 N ATOM 664 CZ ARG A 42 10.081 -5.885 6.001 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.689 -5.716 7.211 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.242 -7.070 5.342 1.00 36.39 N ATOM 0 H ARG A 42 7.725 -0.557 2.042 1.00 5.73 H new ATOM 0 HA ARG A 42 6.449 -3.174 2.521 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.759 -3.028 3.366 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.315 -1.600 4.281 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.680 -2.895 5.579 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.008 -4.323 4.617 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.205 -2.964 6.228 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.146 -4.162 6.944 1.00 26.14 H new ATOM 0 HE ARG A 42 9.390 -4.921 4.347 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.626 -4.819 7.692 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.206 -6.487 7.634 1.00 35.30 H new ATOM 0 HH21 ARG A 42 9.839 -7.196 4.414 1.00 36.39 H new ATOM 0 HH22 ARG A 42 10.766 -7.829 5.778 1.00 36.39 H new ATOM 680 N LEU A 43 4.463 -2.015 3.385 1.00 4.65 N ATOM 681 CA LEU A 43 3.301 -1.249 3.711 1.00 3.51 C ATOM 682 C LEU A 43 2.692 -1.686 4.999 1.00 5.56 C ATOM 683 O LEU A 43 2.161 -2.790 5.108 1.00 4.19 O ATOM 684 CB LEU A 43 2.216 -1.281 2.621 1.00 3.74 C ATOM 685 CG LEU A 43 2.696 -0.747 1.261 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.717 -1.125 0.137 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.742 0.784 1.404 1.00 9.55 C ATOM 0 H LEU A 43 4.287 -3.000 3.187 1.00 4.65 H new ATOM 0 HA LEU A 43 3.664 -0.225 3.798 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.867 -2.306 2.497 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.361 -0.691 2.953 1.00 3.74 H new ATOM 0 HG LEU A 43 3.666 -1.171 1.001 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.084 -0.733 -0.812 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.636 -2.210 0.075 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.736 -0.700 0.350 1.00 6.41 H new ATOM 0 HD21 LEU A 43 3.078 1.227 0.466 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.747 1.157 1.646 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.434 1.054 2.201 1.00 9.55 H new ATOM 699 N ILE A 44 2.879 -0.880 6.060 1.00 4.58 N ATOM 700 CA ILE A 44 2.399 -1.063 7.394 1.00 5.55 C ATOM 701 C ILE A 44 1.061 -0.441 7.601 1.00 5.46 C ATOM 702 O ILE A 44 0.783 0.670 7.151 1.00 6.04 O ATOM 703 CB ILE A 44 3.341 -0.478 8.404 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.720 -1.156 8.350 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.788 -0.499 9.839 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.823 -2.680 8.283 1.00 13.90 C ATOM 0 H ILE A 44 3.418 -0.019 5.972 1.00 4.58 H new ATOM 0 HA ILE A 44 2.323 -2.141 7.533 1.00 5.55 H new ATOM 0 HB ILE A 44 3.454 0.570 8.125 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.243 -0.758 7.480 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.274 -0.833 9.231 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.520 -0.061 10.518 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.864 0.078 9.881 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.587 -1.528 10.137 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.872 -2.973 8.251 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.351 -3.116 9.164 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.319 -3.040 7.386 1.00 13.90 H new ATOM 718 N PHE A 45 0.149 -1.155 8.285 1.00 6.75 N ATOM 719 CA PHE A 45 -1.197 -0.781 8.589 1.00 4.70 C ATOM 720 C PHE A 45 -1.331 -0.836 10.072 1.00 6.34 C ATOM 721 O PHE A 45 -1.518 -1.920 10.622 1.00 5.45 O ATOM 722 CB PHE A 45 -2.125 -1.746 7.833 1.00 5.51 C ATOM 723 CG PHE A 45 -3.563 -1.388 7.988 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.975 -0.097 7.756 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.511 -2.338 8.285 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.294 0.248 7.937 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.825 -1.972 8.461 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.247 -0.673 8.300 1.00 6.84 C ATOM 0 H PHE A 45 0.377 -2.077 8.658 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.467 0.227 8.273 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.864 -1.742 6.775 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -1.964 -2.761 8.197 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.262 0.647 7.431 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.223 -3.375 8.380 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.590 1.276 7.789 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.547 -2.727 8.734 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.278 -0.390 8.452 1.00 6.84 H new ATOM 738 N ALA A 46 -1.152 0.253 10.841 1.00 6.53 N ATOM 739 CA ALA A 46 -1.102 0.328 12.268 1.00 7.15 C ATOM 740 C ALA A 46 0.178 -0.226 12.793 1.00 9.00 C ATOM 741 O ALA A 46 1.057 0.450 13.325 1.00 11.15 O ATOM 742 CB ALA A 46 -2.321 -0.175 13.060 1.00 8.99 C ATOM 0 H ALA A 46 -1.030 1.173 10.417 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.147 1.401 12.455 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.136 -0.055 14.127 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.202 0.401 12.777 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.490 -1.229 12.838 1.00 8.99 H new ATOM 748 N GLY A 47 0.228 -1.570 12.819 1.00 9.35 N ATOM 749 CA GLY A 47 1.350 -2.294 13.331 1.00 11.68 C ATOM 750 C GLY A 47 1.459 -3.651 12.725 1.00 11.14 C ATOM 751 O GLY A 47 2.197 -4.490 13.240 1.00 13.93 O ATOM 0 H GLY A 47 -0.526 -2.166 12.477 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.264 -1.734 13.134 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.260 -2.386 14.413 1.00 11.68 H new ATOM 755 N LYS A 48 0.796 -3.952 11.594 1.00 10.47 N ATOM 756 CA LYS A 48 0.897 -5.111 10.763 1.00 8.82 C ATOM 757 C LYS A 48 1.286 -4.800 9.359 1.00 7.68 C ATOM 758 O LYS A 48 1.246 -3.649 8.926 1.00 6.47 O ATOM 759 CB LYS A 48 -0.403 -5.933 10.741 1.00 9.74 C ATOM 760 CG LYS A 48 -1.550 -5.285 9.963 1.00 14.14 C ATOM 761 CD LYS A 48 -2.857 -6.051 10.184 1.00 16.32 C ATOM 762 CE LYS A 48 -3.086 -7.247 9.257 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.353 -7.957 9.538 1.00 23.92 N ATOM 0 H LYS A 48 0.106 -3.300 11.220 1.00 10.47 H new ATOM 0 HA LYS A 48 1.692 -5.700 11.219 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.193 -6.910 10.307 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.728 -6.103 11.767 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.672 -4.250 10.281 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.309 -5.266 8.900 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.881 -6.403 11.215 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.689 -5.357 10.065 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.089 -6.903 8.223 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.254 -7.944 9.359 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.456 -8.757 8.881 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.343 -8.311 10.516 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.152 -7.303 9.415 1.00 23.92 H new ATOM 777 N GLN A 49 1.708 -5.833 8.609 1.00 8.89 N ATOM 778 CA GLN A 49 2.354 -5.646 7.347 1.00 7.18 C ATOM 779 C GLN A 49 1.571 -6.289 6.254 1.00 8.23 C ATOM 780 O GLN A 49 1.328 -7.493 6.310 1.00 9.70 O ATOM 781 CB GLN A 49 3.799 -6.166 7.279 1.00 11.67 C ATOM 782 CG GLN A 49 4.569 -6.120 5.958 1.00 15.82 C ATOM 783 CD GLN A 49 5.987 -6.648 6.128 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.668 -6.079 6.979 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.439 -7.680 5.367 1.00 20.67 N ATOM 0 H GLN A 49 1.600 -6.810 8.881 1.00 8.89 H new ATOM 0 HA GLN A 49 2.399 -4.564 7.221 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.380 -5.606 8.012 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.785 -7.205 7.610 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.045 -6.712 5.208 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.602 -5.095 5.589 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.825 -8.112 4.676 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.392 -8.023 5.487 1.00 20.67 H new ATOM 794 N LEU A 50 1.150 -5.471 5.273 1.00 6.51 N ATOM 795 CA LEU A 50 0.177 -5.945 4.338 1.00 7.41 C ATOM 796 C LEU A 50 0.823 -6.741 3.256 1.00 8.27 C ATOM 797 O LEU A 50 2.002 -6.637 2.924 1.00 8.34 O ATOM 798 CB LEU A 50 -0.512 -4.718 3.718 1.00 7.13 C ATOM 799 CG LEU A 50 -1.325 -3.916 4.749 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.952 -2.707 4.035 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.393 -4.769 5.454 1.00 8.14 C ATOM 0 H LEU A 50 1.470 -4.513 5.128 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.540 -6.586 4.850 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.241 -4.070 3.270 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.171 -5.043 2.913 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.655 -3.578 5.539 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.534 -2.124 4.749 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.163 -2.083 3.615 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.604 -3.055 3.234 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.936 -4.153 6.170 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.089 -5.165 4.714 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.912 -5.595 5.978 1.00 8.14 H new ATOM 813 N GLU A 51 0.094 -7.747 2.740 1.00 9.43 N ATOM 814 CA GLU A 51 0.675 -8.734 1.884 1.00 11.90 C ATOM 815 C GLU A 51 0.085 -8.467 0.542 1.00 11.49 C ATOM 816 O GLU A 51 -0.861 -7.695 0.399 1.00 9.88 O ATOM 817 CB GLU A 51 0.259 -10.129 2.382 1.00 16.56 C ATOM 818 CG GLU A 51 0.908 -11.381 1.786 1.00 26.06 C ATOM 819 CD GLU A 51 0.561 -12.704 2.453 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.490 -13.276 2.058 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.301 -13.118 3.385 1.00 33.44 O ATOM 0 H GLU A 51 -0.902 -7.877 2.917 1.00 9.43 H new ATOM 0 HA GLU A 51 1.764 -8.696 1.862 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.434 -10.154 3.458 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.817 -10.219 2.232 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.627 -11.444 0.735 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.990 -11.254 1.820 1.00 26.06 H new ATOM 828 N ASP A 52 0.662 -9.083 -0.505 1.00 12.71 N ATOM 829 CA ASP A 52 0.391 -8.787 -1.877 1.00 16.56 C ATOM 830 C ASP A 52 -0.927 -9.296 -2.350 1.00 15.83 C ATOM 831 O ASP A 52 -1.846 -8.555 -2.697 1.00 17.21 O ATOM 832 CB ASP A 52 1.474 -9.224 -2.878 1.00 21.05 C ATOM 833 CG ASP A 52 2.767 -8.576 -2.405 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.475 -9.029 -1.467 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.184 -7.574 -3.046 1.00 25.82 O ATOM 0 H ASP A 52 1.352 -9.825 -0.388 1.00 12.71 H new ATOM 0 HA ASP A 52 0.379 -7.697 -1.866 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.568 -10.310 -2.902 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.224 -8.903 -3.889 1.00 21.05 H new ATOM 840 N GLY A 53 -1.045 -10.635 -2.399 1.00 15.00 N ATOM 841 CA GLY A 53 -2.153 -11.304 -3.008 1.00 11.77 C ATOM 842 C GLY A 53 -3.436 -11.287 -2.249 1.00 11.10 C ATOM 843 O GLY A 53 -4.259 -12.180 -2.447 1.00 11.25 O ATOM 0 H GLY A 53 -0.351 -11.270 -2.004 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.328 -10.854 -3.985 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.872 -12.343 -3.181 1.00 11.77 H new ATOM 847 N ARG A 54 -3.571 -10.358 -1.286 1.00 8.53 N ATOM 848 CA ARG A 54 -4.722 -10.297 -0.440 1.00 9.05 C ATOM 849 C ARG A 54 -5.346 -8.987 -0.777 1.00 8.96 C ATOM 850 O ARG A 54 -4.615 -8.059 -1.119 1.00 11.60 O ATOM 851 CB ARG A 54 -4.403 -10.293 1.064 1.00 7.97 C ATOM 852 CG ARG A 54 -3.347 -11.352 1.387 1.00 9.62 C ATOM 853 CD ARG A 54 -3.880 -12.773 1.191 1.00 12.20 C ATOM 854 NE ARG A 54 -3.138 -13.622 2.165 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.686 -14.837 2.459 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.989 -15.229 2.350 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.959 -15.649 3.280 1.00 25.50 N ATOM 0 H ARG A 54 -2.873 -9.640 -1.092 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.344 -11.176 -0.608 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.044 -9.309 1.364 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.310 -10.489 1.635 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.476 -11.201 0.750 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.014 -11.229 2.417 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.954 -12.817 1.373 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.716 -13.115 0.169 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.265 -13.311 2.591 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.692 -14.573 2.010 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.259 -16.178 2.608 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.057 -15.336 3.639 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.318 -16.569 3.535 1.00 25.50 H new ATOM 871 N THR A 55 -6.667 -8.858 -0.555 1.00 9.05 N ATOM 872 CA THR A 55 -7.531 -7.742 -0.786 1.00 9.03 C ATOM 873 C THR A 55 -7.708 -6.692 0.255 1.00 8.15 C ATOM 874 O THR A 55 -7.580 -6.903 1.460 1.00 5.91 O ATOM 875 CB THR A 55 -8.888 -8.161 -1.267 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.779 -8.723 -0.315 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.826 -8.984 -2.564 1.00 11.71 C ATOM 0 H THR A 55 -7.192 -9.640 -0.163 1.00 9.05 H new ATOM 0 HA THR A 55 -6.937 -7.240 -1.550 1.00 9.03 H new ATOM 0 HB THR A 55 -9.356 -7.201 -1.484 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.625 -8.951 -0.754 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.835 -9.261 -2.868 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.361 -8.389 -3.350 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.238 -9.886 -2.395 1.00 11.71 H new ATOM 885 N LEU A 56 -7.900 -5.435 -0.184 1.00 6.91 N ATOM 886 CA LEU A 56 -8.215 -4.326 0.663 1.00 8.29 C ATOM 887 C LEU A 56 -9.400 -4.425 1.561 1.00 8.05 C ATOM 888 O LEU A 56 -9.371 -4.043 2.730 1.00 10.17 O ATOM 889 CB LEU A 56 -8.249 -2.986 -0.090 1.00 6.60 C ATOM 890 CG LEU A 56 -6.919 -2.525 -0.710 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.985 -2.305 -2.231 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.657 -1.129 -0.121 1.00 9.85 C ATOM 0 H LEU A 56 -7.833 -5.181 -1.170 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.366 -4.369 1.345 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.992 -3.058 -0.885 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.593 -2.214 0.599 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.169 -3.289 -0.504 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.010 -1.981 -2.594 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.264 -3.237 -2.722 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.728 -1.540 -2.456 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.722 -0.736 -0.519 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.475 -0.461 -0.390 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.588 -1.199 0.965 1.00 9.85 H new ATOM 904 N SER A 57 -10.543 -4.938 1.071 1.00 8.92 N ATOM 905 CA SER A 57 -11.698 -5.287 1.838 1.00 9.00 C ATOM 906 C SER A 57 -11.581 -6.415 2.805 1.00 9.44 C ATOM 907 O SER A 57 -12.213 -6.295 3.853 1.00 10.91 O ATOM 908 CB SER A 57 -12.918 -5.502 0.926 1.00 10.32 C ATOM 909 OG SER A 57 -12.639 -6.304 -0.212 1.00 13.59 O ATOM 0 H SER A 57 -10.667 -5.120 0.075 1.00 8.92 H new ATOM 0 HA SER A 57 -11.823 -4.415 2.480 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.716 -5.969 1.503 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.290 -4.532 0.595 1.00 10.32 H new ATOM 0 HG SER A 57 -12.237 -5.749 -0.913 1.00 13.59 H new ATOM 915 N ASP A 58 -10.795 -7.483 2.581 1.00 9.11 N ATOM 916 CA ASP A 58 -10.622 -8.545 3.522 1.00 7.91 C ATOM 917 C ASP A 58 -9.889 -8.114 4.746 1.00 9.12 C ATOM 918 O ASP A 58 -10.156 -8.502 5.882 1.00 8.61 O ATOM 919 CB ASP A 58 -9.854 -9.744 2.939 1.00 8.41 C ATOM 920 CG ASP A 58 -10.252 -11.057 3.598 1.00 11.50 C ATOM 921 OD1 ASP A 58 -11.474 -11.364 3.614 1.00 10.05 O ATOM 922 OD2 ASP A 58 -9.424 -11.813 4.171 1.00 11.70 O ATOM 0 H ASP A 58 -10.264 -7.611 1.720 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.640 -8.841 3.775 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -10.041 -9.806 1.867 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.783 -9.585 3.067 1.00 8.41 H new ATOM 927 N TYR A 59 -8.894 -7.219 4.613 1.00 7.97 N ATOM 928 CA TYR A 59 -8.107 -6.569 5.615 1.00 8.45 C ATOM 929 C TYR A 59 -8.866 -5.574 6.425 1.00 10.98 C ATOM 930 O TYR A 59 -8.496 -5.221 7.543 1.00 12.95 O ATOM 931 CB TYR A 59 -6.908 -5.870 4.953 1.00 7.94 C ATOM 932 CG TYR A 59 -5.803 -6.817 4.634 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.220 -7.479 5.690 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.165 -6.796 3.417 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.049 -8.169 5.482 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.952 -7.414 3.216 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.400 -8.100 4.272 1.00 6.76 C ATOM 938 OH TYR A 59 -2.122 -8.698 4.246 1.00 7.63 O ATOM 0 H TYR A 59 -8.608 -6.915 3.682 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.780 -7.350 6.302 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.238 -5.379 4.037 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.534 -5.090 5.616 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.676 -7.457 6.669 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.631 -6.278 2.592 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.635 -8.771 6.277 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.450 -7.362 2.261 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.185 -9.588 3.840 1.00 7.63 H new ATOM 948 N ASN A 60 -10.025 -5.147 5.893 1.00 12.38 N ATOM 949 CA ASN A 60 -10.862 -4.123 6.438 1.00 13.94 C ATOM 950 C ASN A 60 -10.190 -2.794 6.426 1.00 14.16 C ATOM 951 O ASN A 60 -10.178 -2.049 7.404 1.00 14.26 O ATOM 952 CB ASN A 60 -11.376 -4.419 7.857 1.00 19.23 C ATOM 953 CG ASN A 60 -11.914 -5.840 7.940 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.694 -6.582 8.897 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.533 -6.336 6.835 1.00 24.09 N ATOM 0 H ASN A 60 -10.400 -5.541 5.030 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.730 -4.103 5.779 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.569 -4.286 8.578 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.161 -3.710 8.122 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.811 -7.317 6.803 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.719 -5.727 6.038 1.00 24.09 H new ATOM 962 N ILE A 61 -9.682 -2.441 5.231 1.00 11.08 N ATOM 963 CA ILE A 61 -9.093 -1.162 4.985 1.00 11.78 C ATOM 964 C ILE A 61 -10.136 -0.267 4.409 1.00 13.74 C ATOM 965 O ILE A 61 -10.787 -0.540 3.402 1.00 14.60 O ATOM 966 CB ILE A 61 -7.909 -1.217 4.065 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.792 -2.067 4.695 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.535 0.176 3.533 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.020 -2.788 3.591 1.00 11.42 C ATOM 0 H ILE A 61 -9.681 -3.058 4.419 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.722 -0.782 5.937 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.154 -1.748 3.145 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.118 -1.433 5.271 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.218 -2.792 5.389 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.673 0.093 2.871 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.378 0.593 2.982 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.289 0.831 4.369 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.228 -3.391 4.035 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.699 -3.434 3.034 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.582 -2.054 2.915 1.00 11.42 H new ATOM 981 N GLN A 62 -10.474 0.712 5.267 1.00 13.97 N ATOM 982 CA GLN A 62 -11.659 1.508 5.178 1.00 15.52 C ATOM 983 C GLN A 62 -11.308 2.837 4.603 1.00 13.94 C ATOM 984 O GLN A 62 -10.161 3.280 4.607 1.00 12.15 O ATOM 985 CB GLN A 62 -12.117 1.620 6.642 1.00 19.53 C ATOM 986 CG GLN A 62 -13.293 2.574 6.866 1.00 26.38 C ATOM 987 CD GLN A 62 -13.910 2.350 8.240 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.712 3.117 9.180 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.711 1.270 8.446 1.00 32.71 N ATOM 0 H GLN A 62 -9.890 0.961 6.065 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.438 1.093 4.539 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.396 0.629 6.999 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -11.275 1.952 7.249 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.953 3.606 6.778 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.046 2.419 6.093 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.893 0.617 7.684 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.130 1.113 9.363 1.00 32.71 H new ATOM 998 N LYS A 63 -12.303 3.628 4.162 1.00 11.73 N ATOM 999 CA LYS A 63 -12.070 4.930 3.619 1.00 11.97 C ATOM 1000 C LYS A 63 -11.446 5.925 4.535 1.00 10.41 C ATOM 1001 O LYS A 63 -11.795 5.976 5.713 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.357 5.435 2.945 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.515 5.800 3.877 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.713 6.312 3.076 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.984 6.731 3.817 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.754 7.485 5.070 1.00 25.97 N ATOM 0 H LYS A 63 -13.286 3.358 4.183 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.287 4.814 2.869 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.109 6.313 2.349 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.704 4.668 2.253 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.808 4.927 4.461 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.192 6.563 4.585 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.376 7.169 2.493 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.989 5.533 2.366 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.592 7.341 3.149 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.564 5.837 4.049 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.668 7.726 5.503 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.202 6.901 5.730 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.230 8.358 4.859 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.424 6.668 4.073 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.689 7.626 4.838 1.00 10.94 C ATOM 1022 C GLU A 64 -8.766 7.102 5.884 1.00 9.74 C ATOM 1023 O GLU A 64 -8.460 7.815 6.838 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.684 8.715 5.273 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.232 9.518 4.091 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.114 10.695 4.481 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.664 11.508 5.331 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.268 10.737 3.975 1.00 31.72 O ATOM 0 H GLU A 64 -10.093 6.595 3.111 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.923 8.070 4.202 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.513 8.252 5.808 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.193 9.393 5.971 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.394 9.888 3.500 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.804 8.849 3.448 1.00 24.16 H new ATOM 1035 N SER A 65 -8.298 5.856 5.690 1.00 6.85 N ATOM 1036 CA SER A 65 -7.326 5.213 6.518 1.00 6.90 C ATOM 1037 C SER A 65 -5.897 5.301 6.104 1.00 4.72 C ATOM 1038 O SER A 65 -5.523 5.227 4.935 1.00 3.91 O ATOM 1039 CB SER A 65 -7.595 3.712 6.719 1.00 7.28 C ATOM 1040 OG SER A 65 -8.940 3.357 7.002 1.00 10.56 O ATOM 0 H SER A 65 -8.613 5.269 4.918 1.00 6.85 H new ATOM 0 HA SER A 65 -7.456 5.798 7.428 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.281 3.182 5.819 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.966 3.356 7.535 1.00 7.28 H new ATOM 0 HG SER A 65 -9.496 3.527 6.213 1.00 10.56 H new ATOM 1046 N THR A 66 -4.925 5.362 7.031 1.00 4.48 N ATOM 1047 CA THR A 66 -3.570 5.768 6.819 1.00 3.80 C ATOM 1048 C THR A 66 -2.699 4.559 6.809 1.00 4.60 C ATOM 1049 O THR A 66 -2.603 3.952 7.875 1.00 5.33 O ATOM 1050 CB THR A 66 -3.104 6.784 7.820 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.007 7.880 7.839 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.712 7.412 7.640 1.00 3.40 C ATOM 0 H THR A 66 -5.101 5.108 8.003 1.00 4.48 H new ATOM 0 HA THR A 66 -3.508 6.268 5.852 1.00 3.80 H new ATOM 0 HB THR A 66 -3.055 6.189 8.732 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.703 8.543 8.494 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.527 8.124 8.444 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.954 6.630 7.667 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.667 7.928 6.681 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.036 4.268 5.676 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.976 3.326 5.497 1.00 3.85 C ATOM 1062 C LEU A 67 0.342 4.000 5.668 1.00 3.80 C ATOM 1063 O LEU A 67 0.670 5.042 5.102 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.978 2.665 4.108 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.684 1.300 4.053 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.175 1.391 4.419 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.602 0.667 2.654 1.00 8.12 C ATOM 0 H LEU A 67 -2.267 4.740 4.802 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.136 2.553 6.249 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.461 3.338 3.400 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.053 2.540 3.777 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.159 0.685 4.784 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.624 0.399 4.364 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.278 1.780 5.432 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.681 2.058 3.721 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.113 -0.296 2.660 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.078 1.326 1.928 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.557 0.521 2.381 1.00 8.12 H new ATOM 1079 N HIS A 68 1.262 3.412 6.453 1.00 2.94 N ATOM 1080 CA HIS A 68 2.667 3.675 6.409 1.00 4.17 C ATOM 1081 C HIS A 68 3.437 2.959 5.353 1.00 5.32 C ATOM 1082 O HIS A 68 3.534 1.736 5.436 1.00 7.70 O ATOM 1083 CB HIS A 68 3.226 3.328 7.799 1.00 5.57 C ATOM 1084 CG HIS A 68 3.024 4.548 8.647 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.831 5.664 8.564 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.165 4.793 9.673 1.00 12.79 C ATOM 1087 CE1 HIS A 68 3.500 6.434 9.635 1.00 14.75 C ATOM 1088 NE2 HIS A 68 2.454 5.985 10.304 1.00 16.30 N ATOM 0 H HIS A 68 1.012 2.716 7.156 1.00 2.94 H new ATOM 0 HA HIS A 68 2.788 4.725 6.142 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.708 2.468 8.224 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.282 3.066 7.740 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.357 4.136 9.958 1.00 12.79 H new ATOM 0 HE1 HIS A 68 4.041 7.327 9.912 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.976 6.415 11.095 1.00 16.30 H new ATOM 1096 N LEU A 69 4.203 3.745 4.576 1.00 5.29 N ATOM 1097 CA LEU A 69 5.308 3.212 3.840 1.00 3.97 C ATOM 1098 C LEU A 69 6.577 3.371 4.606 1.00 5.07 C ATOM 1099 O LEU A 69 7.046 4.495 4.775 1.00 4.34 O ATOM 1100 CB LEU A 69 5.266 4.042 2.546 1.00 6.08 C ATOM 1101 CG LEU A 69 6.345 3.707 1.503 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.202 2.245 1.046 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.383 4.738 0.363 1.00 6.87 C ATOM 0 H LEU A 69 4.058 4.748 4.457 1.00 5.29 H new ATOM 0 HA LEU A 69 5.254 2.141 3.644 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.287 3.911 2.084 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.356 5.096 2.809 1.00 6.08 H new ATOM 0 HG LEU A 69 7.330 3.786 1.964 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.971 2.018 0.307 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.316 1.583 1.904 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.217 2.097 0.602 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.159 4.463 -0.351 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.417 4.759 -0.141 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.600 5.725 0.772 1.00 6.87 H new ATOM 1115 N VAL A 70 7.042 2.262 5.208 1.00 4.29 N ATOM 1116 CA VAL A 70 8.253 2.369 5.960 1.00 6.26 C ATOM 1117 C VAL A 70 9.371 1.980 5.055 1.00 9.22 C ATOM 1118 O VAL A 70 9.201 1.585 3.902 1.00 9.36 O ATOM 1119 CB VAL A 70 8.126 1.569 7.222 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.976 2.114 8.086 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.998 0.087 6.829 1.00 8.54 C ATOM 0 H VAL A 70 6.609 1.339 5.180 1.00 4.29 H new ATOM 0 HA VAL A 70 8.465 3.383 6.300 1.00 6.26 H new ATOM 0 HB VAL A 70 9.009 1.658 7.855 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.895 1.524 8.999 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.175 3.154 8.343 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.041 2.051 7.529 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.904 -0.521 7.729 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.115 -0.049 6.205 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.885 -0.220 6.275 1.00 8.54 H new ATOM 1131 N LEU A 71 10.544 1.994 5.712 1.00 12.71 N ATOM 1132 CA LEU A 71 11.767 1.487 5.171 1.00 16.06 C ATOM 1133 C LEU A 71 11.707 0.001 5.258 1.00 18.09 C ATOM 1134 O LEU A 71 11.162 -0.608 6.177 1.00 19.26 O ATOM 1135 CB LEU A 71 12.953 2.068 5.960 1.00 17.10 C ATOM 1136 CG LEU A 71 14.343 1.605 5.495 1.00 19.37 C ATOM 1137 CD1 LEU A 71 14.634 2.028 4.045 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.403 2.324 6.348 1.00 17.51 C ATOM 0 H LEU A 71 10.645 2.372 6.654 1.00 12.71 H new ATOM 0 HA LEU A 71 11.904 1.778 4.129 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.911 3.155 5.898 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.833 1.804 7.011 1.00 17.10 H new ATOM 0 HG LEU A 71 14.370 0.519 5.584 1.00 19.37 H new ATOM 0 HD11 LEU A 71 15.626 1.681 3.757 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.889 1.589 3.381 1.00 19.57 H new ATOM 0 HD13 LEU A 71 14.593 3.115 3.968 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.398 2.009 6.034 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.305 3.402 6.217 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.257 2.071 7.398 1.00 17.51 H new ATOM 1150 N ARG A 72 12.152 -0.715 4.209 1.00 21.47 N ATOM 1151 CA ARG A 72 12.309 -2.134 4.141 1.00 25.83 C ATOM 1152 C ARG A 72 13.685 -2.570 4.512 1.00 27.74 C ATOM 1153 O ARG A 72 14.693 -2.113 3.975 1.00 30.65 O ATOM 1154 CB ARG A 72 11.891 -2.731 2.787 1.00 28.49 C ATOM 1155 CG ARG A 72 11.883 -4.258 2.700 1.00 31.79 C ATOM 1156 CD ARG A 72 11.539 -4.869 1.339 1.00 34.05 C ATOM 1157 NE ARG A 72 11.684 -6.351 1.325 1.00 35.08 N ATOM 1158 CZ ARG A 72 11.138 -7.169 0.378 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.711 -6.799 -0.864 1.00 35.02 N ATOM 1160 NH2 ARG A 72 10.909 -8.462 0.751 1.00 34.97 N ATOM 0 H ARG A 72 12.424 -0.261 3.337 1.00 21.47 H new ATOM 0 HA ARG A 72 11.619 -2.532 4.885 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.892 -2.368 2.546 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.564 -2.347 2.020 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.867 -4.621 2.996 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.170 -4.636 3.433 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.515 -4.605 1.074 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.187 -4.437 0.576 1.00 34.05 H new ATOM 0 HE ARG A 72 12.227 -6.784 2.072 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.786 -5.826 -1.160 1.00 35.02 H new ATOM 0 HH12 ARG A 72 10.316 -7.496 -1.496 1.00 35.02 H new ATOM 0 HH21 ARG A 72 11.144 -8.770 1.695 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.503 -9.120 0.086 1.00 34.97 H new ATOM 1174 N LEU A 73 13.817 -3.484 5.489 1.00 28.93 N ATOM 1175 CA LEU A 73 15.057 -4.165 5.702 1.00 30.76 C ATOM 1176 C LEU A 73 14.914 -5.549 5.169 1.00 32.18 C ATOM 1177 O LEU A 73 14.011 -6.300 5.535 1.00 32.31 O ATOM 1178 CB LEU A 73 15.403 -4.194 7.200 1.00 30.53 C ATOM 1179 CG LEU A 73 15.694 -2.806 7.795 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.680 -2.856 9.332 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.067 -2.212 7.441 1.00 29.57 C ATOM 0 H LEU A 73 13.069 -3.751 6.129 1.00 28.93 H new ATOM 0 HA LEU A 73 15.867 -3.647 5.189 1.00 30.76 H new ATOM 0 HB2 LEU A 73 14.576 -4.647 7.746 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.273 -4.834 7.351 1.00 30.53 H new ATOM 0 HG LEU A 73 14.909 -2.186 7.363 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.888 -1.863 9.730 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.700 -3.187 9.676 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.442 -3.554 9.680 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.172 -1.233 7.909 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.854 -2.874 7.803 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.150 -2.107 6.359 1.00 29.57 H new ATOM 1193 N ARG A 74 15.896 -6.014 4.377 1.00 33.82 N ATOM 1194 CA ARG A 74 16.007 -7.254 3.673 1.00 35.33 C ATOM 1195 C ARG A 74 16.456 -8.282 4.653 1.00 36.22 C ATOM 1196 O ARG A 74 17.212 -7.978 5.575 1.00 36.70 O ATOM 1197 CB ARG A 74 17.028 -7.223 2.523 1.00 36.91 C ATOM 1198 CG ARG A 74 16.733 -6.250 1.380 1.00 38.62 C ATOM 1199 CD ARG A 74 15.501 -6.594 0.540 1.00 39.75 C ATOM 1200 NE ARG A 74 15.179 -5.440 -0.346 1.00 41.13 N ATOM 1201 CZ ARG A 74 14.467 -5.607 -1.499 1.00 41.91 C ATOM 1202 NH1 ARG A 74 13.803 -6.755 -1.824 1.00 42.75 N ATOM 1203 NH2 ARG A 74 14.303 -4.544 -2.338 1.00 41.93 N ATOM 0 H ARG A 74 16.722 -5.438 4.211 1.00 33.82 H new ATOM 0 HA ARG A 74 15.034 -7.470 3.232 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.005 -6.976 2.939 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.104 -8.227 2.106 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.602 -5.252 1.797 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.602 -6.210 0.723 1.00 38.62 H new ATOM 0 HD2 ARG A 74 15.690 -7.486 -0.057 1.00 39.75 H new ATOM 0 HD3 ARG A 74 14.654 -6.818 1.188 1.00 39.75 H new ATOM 0 HE ARG A 74 15.497 -4.506 -0.086 1.00 41.13 H new ATOM 0 HH11 ARG A 74 13.821 -7.552 -1.188 1.00 42.75 H new ATOM 0 HH12 ARG A 74 13.289 -6.815 -2.703 1.00 42.75 H new ATOM 0 HH21 ARG A 74 14.710 -3.639 -2.100 1.00 41.93 H new ATOM 0 HH22 ARG A 74 13.774 -4.654 -3.203 1.00 41.93 H new ATOM 1217 N GLY A 75 15.938 -9.524 4.639 1.00 36.31 N ATOM 1218 CA GLY A 75 16.155 -10.400 5.748 1.00 36.07 C ATOM 1219 C GLY A 75 14.949 -11.272 5.831 1.00 36.16 C ATOM 1220 O GLY A 75 14.988 -12.446 5.466 1.00 36.26 O ATOM 0 H GLY A 75 15.382 -9.915 3.879 1.00 36.31 H new ATOM 0 HA2 GLY A 75 17.057 -10.995 5.603 1.00 36.07 H new ATOM 0 HA3 GLY A 75 16.291 -9.835 6.670 1.00 36.07 H new ATOM 1224 N GLY A 76 13.847 -10.691 6.338 1.00 36.05 N ATOM 1225 CA GLY A 76 12.519 -11.143 6.612 1.00 36.19 C ATOM 1226 C GLY A 76 11.477 -10.122 6.177 1.00 36.20 C ATOM 1227 O GLY A 76 11.460 -9.068 6.867 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.781 -10.287 5.140 1.00 36.27 O ATOM 0 H GLY A 76 13.914 -9.709 6.605 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.342 -12.087 6.096 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.414 -11.339 7.679 1.00 36.19 H new TER 1232 GLY A 76