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 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.0525 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -132:sc= 0.926 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.385 USER MOD Set 3.1: A 7 THR OG1 : rot 118:sc= 0.45 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.23 USER MOD Single : A 1 MET CE :methyl -159:sc= 0 (180deg=-0.356) USER MOD Single : A 1 MET N :NH3+ -149:sc= 1.25 (180deg=1.03) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 1.02 (180deg=1.01) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.49 (180deg=1.13) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.011) USER MOD Single : A 31 GLN : amide:sc= -0.423 K(o=-0.42,f=-0.95) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.9 K(o=1.9,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.00361 USER MOD Single : A 60 ASN : amide:sc= -0.835 K(o=-0.83,f=-0.3) 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 63:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.1 K(o=0.1,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.932 -6.296 -4.782 1.00 9.67 N ATOM 2 CA MET A 1 11.687 -6.149 -3.283 1.00 10.38 C ATOM 3 C MET A 1 10.426 -6.863 -2.838 1.00 9.62 C ATOM 4 O MET A 1 9.421 -6.700 -3.526 1.00 9.62 O ATOM 5 CB MET A 1 11.806 -4.652 -2.779 1.00 13.77 C ATOM 6 CG MET A 1 12.119 -4.600 -1.294 1.00 16.29 C ATOM 7 SD MET A 1 12.332 -2.979 -0.507 1.00 17.17 S ATOM 8 CE MET A 1 10.598 -2.583 -0.246 1.00 16.11 C ATOM 0 H1 MET A 1 12.955 -6.289 -4.969 1.00 9.67 H new ATOM 0 H2 MET A 1 11.526 -7.194 -5.114 1.00 9.67 H new ATOM 0 H3 MET A 1 11.483 -5.505 -5.286 1.00 9.67 H new ATOM 0 HA MET A 1 12.502 -6.665 -2.776 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.588 -4.138 -3.337 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.874 -4.123 -2.976 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.318 -5.120 -0.769 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.033 -5.171 -1.128 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.485 -1.506 -0.124 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.016 -2.913 -1.106 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.240 -3.089 0.650 1.00 16.11 H new ATOM 20 N GLN A 2 10.395 -7.552 -1.668 1.00 9.27 N ATOM 21 CA GLN A 2 9.251 -8.273 -1.256 1.00 9.07 C ATOM 22 C GLN A 2 8.657 -7.604 -0.066 1.00 8.72 C ATOM 23 O GLN A 2 9.291 -7.356 0.914 1.00 8.22 O ATOM 24 CB GLN A 2 9.445 -9.785 -1.051 1.00 14.46 C ATOM 25 CG GLN A 2 8.146 -10.545 -0.822 1.00 17.01 C ATOM 26 CD GLN A 2 8.379 -11.988 -0.519 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.419 -12.349 0.702 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.708 -12.819 -1.514 1.00 19.49 N ATOM 0 H GLN A 2 11.178 -7.598 -1.016 1.00 9.27 H new ATOM 0 HA GLN A 2 8.552 -8.242 -2.092 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.948 -10.199 -1.925 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.104 -9.945 -0.198 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.600 -10.087 0.003 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.517 -10.459 -1.708 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.665 -12.498 -2.481 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.002 -13.773 -1.305 1.00 19.49 H new ATOM 37 N ILE A 3 7.361 -7.301 -0.144 1.00 5.87 N ATOM 38 CA ILE A 3 6.689 -6.629 0.937 1.00 5.07 C ATOM 39 C ILE A 3 5.388 -7.381 1.284 1.00 4.01 C ATOM 40 O ILE A 3 4.827 -8.158 0.489 1.00 4.61 O ATOM 41 CB ILE A 3 6.365 -5.183 0.750 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.936 -4.833 -0.655 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.506 -4.316 1.268 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.274 -3.456 -0.795 1.00 10.83 C ATOM 0 H ILE A 3 6.769 -7.515 -0.947 1.00 5.87 H new ATOM 0 HA ILE A 3 7.423 -6.646 1.742 1.00 5.07 H new ATOM 0 HB ILE A 3 5.483 -4.966 1.352 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.808 -4.870 -1.307 1.00 4.72 H new ATOM 0 HG13 ILE A 3 5.240 -5.594 -1.009 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.257 -3.264 1.126 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.659 -4.512 2.329 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.419 -4.550 0.720 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.999 -3.289 -1.836 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.380 -3.417 -0.173 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.972 -2.682 -0.476 1.00 10.83 H new ATOM 56 N PHE A 4 4.833 -7.099 2.474 1.00 4.55 N ATOM 57 CA PHE A 4 3.544 -7.718 2.960 1.00 4.68 C ATOM 58 C PHE A 4 2.527 -6.632 3.037 1.00 5.30 C ATOM 59 O PHE A 4 2.815 -5.507 3.472 1.00 5.58 O ATOM 60 CB PHE A 4 3.685 -8.415 4.367 1.00 4.83 C ATOM 61 CG PHE A 4 4.912 -9.305 4.490 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.020 -10.281 3.514 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.816 -9.302 5.520 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.060 -11.212 3.572 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.857 -10.198 5.667 1.00 10.61 C ATOM 66 CZ PHE A 4 6.901 -11.280 4.701 1.00 8.90 C ATOM 0 H PHE A 4 5.245 -6.443 3.138 1.00 4.55 H new ATOM 0 HA PHE A 4 3.251 -8.501 2.260 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.725 -7.648 5.140 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.793 -9.013 4.557 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.301 -10.323 2.709 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.706 -8.539 6.276 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.221 -11.886 2.744 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.592 -10.099 6.452 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.564 -12.120 4.844 1.00 8.90 H new ATOM 76 N VAL A 5 1.233 -6.961 2.708 1.00 4.44 N ATOM 77 CA VAL A 5 0.111 -6.045 3.076 1.00 3.87 C ATOM 78 C VAL A 5 -0.910 -6.737 3.981 1.00 4.93 C ATOM 79 O VAL A 5 -1.294 -7.900 3.681 1.00 6.84 O ATOM 80 CB VAL A 5 -0.578 -5.340 1.880 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.406 -4.091 2.436 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.470 -4.797 0.917 1.00 9.13 C ATOM 0 H VAL A 5 0.956 -7.810 2.214 1.00 4.44 H new ATOM 0 HA VAL A 5 0.587 -5.241 3.638 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.222 -6.056 1.369 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.898 -3.582 1.607 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.157 -4.439 3.145 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.728 -3.399 2.936 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.025 -4.304 0.081 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.105 -4.080 1.437 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.081 -5.619 0.543 1.00 9.13 H new ATOM 92 N LYS A 6 -1.367 -6.109 5.065 1.00 6.04 N ATOM 93 CA LYS A 6 -2.447 -6.678 5.896 1.00 6.12 C ATOM 94 C LYS A 6 -3.746 -5.991 5.591 1.00 6.57 C ATOM 95 O LYS A 6 -3.881 -4.756 5.691 1.00 5.76 O ATOM 96 CB LYS A 6 -2.130 -6.484 7.410 1.00 7.45 C ATOM 97 CG LYS A 6 -1.172 -7.483 7.979 1.00 11.12 C ATOM 98 CD LYS A 6 -1.758 -8.921 8.192 1.00 14.54 C ATOM 99 CE LYS A 6 -0.749 -9.937 8.727 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.496 -11.182 9.007 1.00 20.55 N ATOM 0 H LYS A 6 -1.013 -5.210 5.393 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.523 -7.742 5.670 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.722 -5.484 7.557 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -3.063 -6.533 7.972 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.309 -7.554 7.317 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.809 -7.110 8.937 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.597 -8.860 8.885 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.154 -9.284 7.243 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.041 -10.117 7.998 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.269 -9.564 9.631 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.246 -11.531 9.954 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.517 -10.990 8.967 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.251 -11.901 8.297 1.00 20.55 H new ATOM 114 N THR A 7 -4.827 -6.784 5.242 1.00 7.41 N ATOM 115 CA THR A 7 -6.103 -6.238 4.869 1.00 7.48 C ATOM 116 C THR A 7 -6.985 -5.890 6.050 1.00 8.75 C ATOM 117 O THR A 7 -6.607 -6.017 7.208 1.00 8.58 O ATOM 118 CB THR A 7 -6.782 -7.228 3.953 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.154 -8.442 4.663 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.797 -7.588 2.753 1.00 9.17 C ATOM 0 H THR A 7 -4.793 -7.803 5.225 1.00 7.41 H new ATOM 0 HA THR A 7 -5.933 -5.289 4.360 1.00 7.48 H new ATOM 0 HB THR A 7 -7.695 -6.773 3.569 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.128 -8.550 4.638 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.281 -8.303 2.087 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.554 -6.682 2.198 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.882 -8.026 3.152 1.00 9.17 H new ATOM 128 N LEU A 8 -8.211 -5.392 5.824 1.00 9.84 N ATOM 129 CA LEU A 8 -9.089 -5.085 6.940 1.00 14.15 C ATOM 130 C LEU A 8 -9.467 -6.363 7.731 1.00 17.37 C ATOM 131 O LEU A 8 -9.830 -6.289 8.871 1.00 17.01 O ATOM 132 CB LEU A 8 -10.320 -4.376 6.497 1.00 16.63 C ATOM 133 CG LEU A 8 -10.157 -2.969 5.930 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.413 -2.561 5.162 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.928 -1.855 6.970 1.00 18.59 C ATOM 0 H LEU A 8 -8.600 -5.201 4.901 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.534 -4.419 7.601 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.807 -4.990 5.739 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.000 -4.319 7.347 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.265 -3.046 5.308 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.284 -1.555 4.762 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.581 -3.259 4.342 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.271 -2.578 5.833 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.825 -0.897 6.460 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.777 -1.814 7.652 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.019 -2.065 7.534 1.00 18.59 H new ATOM 147 N THR A 9 -9.366 -7.532 7.114 1.00 18.33 N ATOM 148 CA THR A 9 -9.731 -8.786 7.748 1.00 19.24 C ATOM 149 C THR A 9 -8.487 -9.476 8.323 1.00 19.48 C ATOM 150 O THR A 9 -8.587 -10.503 8.942 1.00 23.14 O ATOM 151 CB THR A 9 -10.373 -9.701 6.675 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.539 -9.864 5.540 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.725 -9.148 6.211 1.00 19.70 C ATOM 0 H THR A 9 -9.028 -7.635 6.157 1.00 18.33 H new ATOM 0 HA THR A 9 -10.430 -8.596 8.562 1.00 19.24 H new ATOM 0 HB THR A 9 -10.513 -10.671 7.151 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.982 -10.449 4.890 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.151 -9.812 5.458 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.403 -9.083 7.062 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.584 -8.156 5.782 1.00 19.70 H new ATOM 161 N GLY A 10 -7.309 -8.797 8.249 1.00 19.43 N ATOM 162 CA GLY A 10 -6.071 -9.401 8.780 1.00 18.74 C ATOM 163 C GLY A 10 -5.306 -10.299 7.854 1.00 17.62 C ATOM 164 O GLY A 10 -4.392 -11.057 8.258 1.00 19.74 O ATOM 0 H GLY A 10 -7.198 -7.868 7.842 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.408 -8.595 9.096 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.327 -9.972 9.672 1.00 18.74 H new ATOM 168 N LYS A 11 -5.747 -10.373 6.570 1.00 13.56 N ATOM 169 CA LYS A 11 -5.170 -11.309 5.622 1.00 11.91 C ATOM 170 C LYS A 11 -3.882 -10.785 5.121 1.00 10.18 C ATOM 171 O LYS A 11 -3.700 -9.615 4.839 1.00 9.10 O ATOM 172 CB LYS A 11 -6.024 -11.727 4.429 1.00 13.43 C ATOM 173 CG LYS A 11 -5.382 -12.770 3.511 1.00 16.69 C ATOM 174 CD LYS A 11 -6.498 -13.135 2.462 1.00 17.92 C ATOM 175 CE LYS A 11 -6.512 -12.052 1.328 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.561 -12.267 0.331 1.00 21.93 N ATOM 0 H LYS A 11 -6.494 -9.793 6.189 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.062 -12.220 6.210 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.970 -12.123 4.799 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.258 -10.840 3.840 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.495 -12.370 3.020 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.066 -13.649 4.073 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.307 -14.121 2.038 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.472 -13.181 2.950 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.645 -11.068 1.778 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.543 -12.047 0.829 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.472 -11.558 -0.425 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.464 -13.220 -0.075 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.493 -12.177 0.783 1.00 21.93 H new ATOM 190 N THR A 12 -2.834 -11.654 4.966 1.00 9.63 N ATOM 191 CA THR A 12 -1.596 -11.279 4.428 1.00 9.85 C ATOM 192 C THR A 12 -1.652 -11.388 2.946 1.00 11.66 C ATOM 193 O THR A 12 -1.998 -12.519 2.446 1.00 12.33 O ATOM 194 CB THR A 12 -0.436 -12.180 4.981 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.604 -12.307 6.399 1.00 10.91 O ATOM 196 CG2 THR A 12 0.992 -11.588 4.706 1.00 9.63 C ATOM 0 H THR A 12 -2.882 -12.637 5.232 1.00 9.63 H new ATOM 0 HA THR A 12 -1.391 -10.249 4.721 1.00 9.85 H new ATOM 0 HB THR A 12 -0.495 -13.140 4.467 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.111 -12.869 6.764 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.749 -12.259 5.113 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.141 -11.482 3.631 1.00 9.63 H new ATOM 0 HG23 THR A 12 1.079 -10.611 5.182 1.00 9.63 H new ATOM 204 N ILE A 13 -1.278 -10.403 2.160 1.00 10.42 N ATOM 205 CA ILE A 13 -1.081 -10.438 0.786 1.00 11.84 C ATOM 206 C ILE A 13 0.363 -10.058 0.591 1.00 10.55 C ATOM 207 O ILE A 13 0.936 -9.133 1.192 1.00 11.92 O ATOM 208 CB ILE A 13 -2.094 -9.747 -0.095 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.058 -8.193 -0.052 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.505 -10.279 0.195 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.075 -7.537 -0.932 1.00 16.46 C ATOM 0 H ILE A 13 -1.094 -9.474 2.540 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.280 -11.441 0.409 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.807 -9.996 -1.117 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.215 -7.864 0.975 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.065 -7.854 -0.347 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.224 -9.771 -0.448 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.537 -11.351 -0.000 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.757 -10.093 1.239 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.986 -6.454 -0.846 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.906 -7.834 -1.967 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.075 -7.844 -0.625 1.00 16.46 H new ATOM 223 N THR A 14 1.093 -10.828 -0.212 1.00 9.39 N ATOM 224 CA THR A 14 2.561 -10.733 -0.432 1.00 9.63 C ATOM 225 C THR A 14 2.727 -10.172 -1.753 1.00 11.20 C ATOM 226 O THR A 14 2.209 -10.715 -2.733 1.00 11.63 O ATOM 227 CB THR A 14 3.275 -12.060 -0.279 1.00 10.38 C ATOM 228 OG1 THR A 14 3.019 -12.668 0.976 1.00 16.30 O ATOM 229 CG2 THR A 14 4.765 -11.772 -0.378 1.00 11.66 C ATOM 0 H THR A 14 0.670 -11.577 -0.761 1.00 9.39 H new ATOM 0 HA THR A 14 3.019 -10.102 0.329 1.00 9.63 H new ATOM 0 HB THR A 14 2.923 -12.744 -1.051 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.498 -13.521 1.030 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.323 -12.702 -0.273 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.985 -11.324 -1.347 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.056 -11.083 0.415 1.00 11.66 H new ATOM 237 N LEU A 15 3.510 -9.101 -1.915 1.00 8.29 N ATOM 238 CA LEU A 15 3.682 -8.353 -3.071 1.00 9.03 C ATOM 239 C LEU A 15 5.151 -8.228 -3.369 1.00 8.59 C ATOM 240 O LEU A 15 6.029 -8.148 -2.532 1.00 7.79 O ATOM 241 CB LEU A 15 3.132 -6.914 -2.886 1.00 11.08 C ATOM 242 CG LEU A 15 1.608 -6.731 -2.662 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.324 -5.242 -2.703 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.745 -7.488 -3.656 1.00 15.27 C ATOM 0 H LEU A 15 4.071 -8.739 -1.144 1.00 8.29 H new ATOM 0 HA LEU A 15 3.149 -8.857 -3.877 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.649 -6.468 -2.036 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.410 -6.336 -3.767 1.00 11.08 H new ATOM 0 HG LEU A 15 1.342 -7.159 -1.695 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.259 -5.070 -2.549 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.890 -4.742 -1.917 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.619 -4.842 -3.673 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.307 -7.310 -3.434 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.966 -7.143 -4.666 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.956 -8.555 -3.582 1.00 15.27 H new ATOM 256 N GLU A 16 5.402 -8.240 -4.688 1.00 11.04 N ATOM 257 CA GLU A 16 6.673 -7.947 -5.242 1.00 11.50 C ATOM 258 C GLU A 16 6.701 -6.623 -6.023 1.00 10.13 C ATOM 259 O GLU A 16 5.826 -6.338 -6.886 1.00 9.83 O ATOM 260 CB GLU A 16 7.239 -9.098 -6.005 1.00 17.22 C ATOM 261 CG GLU A 16 8.751 -8.936 -6.314 1.00 23.33 C ATOM 262 CD GLU A 16 9.411 -10.180 -6.809 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.804 -11.320 -6.967 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.616 -10.049 -7.102 1.00 28.86 O ATOM 0 H GLU A 16 4.693 -8.462 -5.387 1.00 11.04 H new ATOM 0 HA GLU A 16 7.344 -7.790 -4.398 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.086 -10.015 -5.435 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.692 -9.210 -6.941 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.876 -8.151 -7.059 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.261 -8.602 -5.411 1.00 23.33 H new ATOM 271 N VAL A 17 7.613 -5.731 -5.624 1.00 8.99 N ATOM 272 CA VAL A 17 7.705 -4.430 -6.134 1.00 8.85 C ATOM 273 C VAL A 17 9.155 -4.114 -6.367 1.00 8.04 C ATOM 274 O VAL A 17 10.039 -4.891 -6.061 1.00 8.99 O ATOM 275 CB VAL A 17 7.083 -3.456 -5.054 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.659 -3.895 -4.730 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.972 -3.476 -3.800 1.00 10.54 C ATOM 0 H VAL A 17 8.314 -5.937 -4.912 1.00 8.99 H new ATOM 0 HA VAL A 17 7.170 -4.321 -7.077 1.00 8.85 H new ATOM 0 HB VAL A 17 7.041 -2.437 -5.438 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.232 -3.223 -3.986 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.054 -3.865 -5.636 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.672 -4.911 -4.336 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.554 -2.808 -3.047 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.016 -4.490 -3.402 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.977 -3.145 -4.061 1.00 10.54 H new ATOM 287 N GLU A 18 9.481 -2.935 -6.914 1.00 7.29 N ATOM 288 CA GLU A 18 10.780 -2.324 -6.939 1.00 7.08 C ATOM 289 C GLU A 18 10.787 -1.062 -6.049 1.00 6.45 C ATOM 290 O GLU A 18 9.720 -0.487 -5.920 1.00 5.28 O ATOM 291 CB GLU A 18 11.167 -1.847 -8.327 1.00 10.28 C ATOM 292 CG GLU A 18 11.305 -2.905 -9.503 1.00 12.65 C ATOM 293 CD GLU A 18 11.911 -2.272 -10.680 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.907 -1.482 -10.600 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.331 -2.461 -11.752 1.00 14.33 O ATOM 0 H GLU A 18 8.781 -2.357 -7.379 1.00 7.29 H new ATOM 0 HA GLU A 18 11.477 -3.087 -6.592 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.428 -1.108 -8.637 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.121 -1.327 -8.240 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.917 -3.746 -9.177 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.324 -3.305 -9.760 1.00 12.65 H new ATOM 302 N PRO A 19 11.834 -0.594 -5.401 1.00 7.24 N ATOM 303 CA PRO A 19 11.781 0.583 -4.585 1.00 7.07 C ATOM 304 C PRO A 19 11.240 1.850 -5.243 1.00 6.65 C ATOM 305 O PRO A 19 10.777 2.782 -4.578 1.00 6.37 O ATOM 306 CB PRO A 19 13.217 0.739 -3.993 1.00 7.61 C ATOM 307 CG PRO A 19 14.028 -0.028 -4.992 1.00 8.16 C ATOM 308 CD PRO A 19 13.157 -1.208 -5.481 1.00 7.49 C ATOM 0 HA PRO A 19 11.028 0.447 -3.809 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.524 1.783 -3.928 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.296 0.320 -2.990 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.313 0.611 -5.827 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.950 -0.393 -4.540 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.411 -1.522 -6.494 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.248 -2.087 -4.842 1.00 7.49 H new ATOM 316 N SER A 20 11.409 1.917 -6.585 1.00 6.80 N ATOM 317 CA SER A 20 11.078 3.033 -7.357 1.00 6.28 C ATOM 318 C SER A 20 9.689 2.877 -8.034 1.00 8.45 C ATOM 319 O SER A 20 9.203 3.725 -8.776 1.00 7.26 O ATOM 320 CB SER A 20 12.166 3.294 -8.496 1.00 8.57 C ATOM 321 OG SER A 20 13.527 3.436 -8.008 1.00 11.13 O ATOM 0 H SER A 20 11.795 1.147 -7.132 1.00 6.80 H new ATOM 0 HA SER A 20 11.050 3.879 -6.671 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.133 2.469 -9.208 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.893 4.197 -9.041 1.00 8.57 H new ATOM 0 HG SER A 20 14.131 3.591 -8.764 1.00 11.13 H new ATOM 327 N ASP A 21 9.015 1.812 -7.687 1.00 7.50 N ATOM 328 CA ASP A 21 7.560 1.707 -7.818 1.00 7.70 C ATOM 329 C ASP A 21 6.927 2.763 -6.847 1.00 7.08 C ATOM 330 O ASP A 21 7.421 3.068 -5.791 1.00 8.11 O ATOM 331 CB ASP A 21 6.929 0.343 -7.619 1.00 11.00 C ATOM 332 CG ASP A 21 7.342 -0.557 -8.751 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.570 -0.128 -9.877 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.360 -1.802 -8.532 1.00 18.03 O ATOM 0 H ASP A 21 9.453 0.976 -7.300 1.00 7.50 H new ATOM 0 HA ASP A 21 7.343 1.900 -8.869 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.244 -0.082 -6.666 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.843 0.432 -7.585 1.00 11.00 H new ATOM 339 N THR A 22 5.768 3.378 -7.138 1.00 5.37 N ATOM 340 CA THR A 22 5.190 4.384 -6.283 1.00 6.01 C ATOM 341 C THR A 22 4.198 3.746 -5.329 1.00 8.01 C ATOM 342 O THR A 22 3.749 2.644 -5.551 1.00 8.11 O ATOM 343 CB THR A 22 4.529 5.512 -7.156 1.00 8.92 C ATOM 344 OG1 THR A 22 3.743 4.872 -8.184 1.00 10.22 O ATOM 345 CG2 THR A 22 5.643 6.336 -7.768 1.00 9.65 C ATOM 0 H THR A 22 5.220 3.180 -7.975 1.00 5.37 H new ATOM 0 HA THR A 22 5.970 4.849 -5.681 1.00 6.01 H new ATOM 0 HB THR A 22 3.884 6.162 -6.565 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.317 5.555 -8.743 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.214 7.129 -8.381 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.247 6.777 -6.975 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.270 5.696 -8.389 1.00 9.65 H new ATOM 353 N ILE A 23 3.767 4.401 -4.284 1.00 8.32 N ATOM 354 CA ILE A 23 2.631 4.002 -3.456 1.00 9.92 C ATOM 355 C ILE A 23 1.290 3.790 -4.232 1.00 10.01 C ATOM 356 O ILE A 23 0.554 2.820 -3.986 1.00 8.71 O ATOM 357 CB ILE A 23 2.326 4.945 -2.262 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.577 5.388 -1.495 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.283 4.286 -1.280 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.405 4.220 -0.987 1.00 12.30 C ATOM 0 H ILE A 23 4.207 5.263 -3.963 1.00 8.32 H new ATOM 0 HA ILE A 23 2.987 3.043 -3.079 1.00 9.92 H new ATOM 0 HB ILE A 23 1.896 5.848 -2.695 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.194 6.009 -2.145 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.278 6.009 -0.651 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.085 4.965 -0.451 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.355 4.086 -1.816 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.688 3.350 -0.894 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.277 4.597 -0.453 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.801 3.612 -0.313 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.732 3.612 -1.830 1.00 12.30 H new ATOM 372 N GLU A 24 0.983 4.592 -5.284 1.00 9.54 N ATOM 373 CA GLU A 24 -0.156 4.292 -6.113 1.00 11.81 C ATOM 374 C GLU A 24 -0.038 2.974 -6.868 1.00 11.14 C ATOM 375 O GLU A 24 -0.958 2.105 -6.836 1.00 10.62 O ATOM 376 CB GLU A 24 -0.286 5.437 -7.151 1.00 19.24 C ATOM 377 CG GLU A 24 -1.479 5.313 -8.084 1.00 27.76 C ATOM 378 CD GLU A 24 -1.842 6.650 -8.740 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.958 7.089 -9.574 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.951 7.181 -8.483 1.00 34.80 O ATOM 0 H GLU A 24 1.508 5.424 -5.553 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.024 4.202 -5.461 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.355 6.386 -6.619 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.624 5.472 -7.749 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.258 4.578 -8.858 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.337 4.939 -7.526 1.00 27.76 H new ATOM 387 N ASN A 25 1.169 2.734 -7.430 1.00 9.43 N ATOM 388 CA ASN A 25 1.528 1.591 -8.221 1.00 10.96 C ATOM 389 C ASN A 25 1.290 0.285 -7.500 1.00 9.68 C ATOM 390 O ASN A 25 0.819 -0.740 -8.067 1.00 9.33 O ATOM 391 CB ASN A 25 3.010 1.720 -8.779 1.00 16.78 C ATOM 392 CG ASN A 25 3.128 0.795 -9.993 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.701 -0.303 -9.840 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.709 1.310 -11.160 1.00 24.70 N ATOM 0 H ASN A 25 1.946 3.386 -7.322 1.00 9.43 H new ATOM 0 HA ASN A 25 0.860 1.575 -9.082 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.225 2.751 -9.060 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.734 1.441 -8.013 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.851 0.791 -12.027 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.249 2.220 -11.180 1.00 24.70 H new ATOM 401 N VAL A 26 1.643 0.345 -6.158 1.00 6.52 N ATOM 402 CA VAL A 26 1.382 -0.780 -5.257 1.00 5.53 C ATOM 403 C VAL A 26 -0.079 -1.045 -5.104 1.00 4.42 C ATOM 404 O VAL A 26 -0.555 -2.164 -5.279 1.00 3.40 O ATOM 405 CB VAL A 26 2.019 -0.456 -3.924 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.836 -1.558 -2.888 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.505 -0.297 -4.132 1.00 8.12 C ATOM 0 H VAL A 26 2.093 1.148 -5.718 1.00 6.52 H new ATOM 0 HA VAL A 26 1.811 -1.691 -5.674 1.00 5.53 H new ATOM 0 HB VAL A 26 1.537 0.449 -3.555 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.316 -1.263 -1.955 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.772 -1.720 -2.714 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.289 -2.480 -3.253 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.983 -0.063 -3.181 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.918 -1.225 -4.527 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.689 0.512 -4.839 1.00 8.12 H new ATOM 417 N LYS A 27 -0.893 0.068 -4.900 1.00 2.64 N ATOM 418 CA LYS A 27 -2.346 -0.069 -4.781 1.00 4.14 C ATOM 419 C LYS A 27 -3.094 -0.699 -5.948 1.00 5.58 C ATOM 420 O LYS A 27 -4.023 -1.470 -5.701 1.00 4.11 O ATOM 421 CB LYS A 27 -3.039 1.254 -4.294 1.00 3.97 C ATOM 422 CG LYS A 27 -2.426 1.799 -2.977 1.00 7.45 C ATOM 423 CD LYS A 27 -2.966 3.138 -2.476 1.00 9.02 C ATOM 424 CE LYS A 27 -2.996 4.277 -3.453 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.124 5.250 -3.141 1.00 15.47 N ATOM 0 H LYS A 27 -0.548 1.025 -4.822 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.433 -0.826 -4.001 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.952 2.013 -5.072 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.103 1.069 -4.146 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.580 1.055 -2.195 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.349 1.896 -3.116 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.981 2.978 -2.113 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.366 3.444 -1.619 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.042 4.804 -3.428 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.119 3.888 -4.464 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.864 6.201 -3.473 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.993 4.940 -3.622 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.287 5.275 -2.114 1.00 15.47 H new ATOM 439 N ALA A 28 -2.642 -0.361 -7.190 1.00 6.61 N ATOM 440 CA ALA A 28 -3.128 -0.962 -8.429 1.00 7.74 C ATOM 441 C ALA A 28 -2.980 -2.502 -8.506 1.00 9.17 C ATOM 442 O ALA A 28 -3.764 -3.261 -9.114 1.00 11.45 O ATOM 443 CB ALA A 28 -2.306 -0.427 -9.609 1.00 7.68 C ATOM 0 H ALA A 28 -1.922 0.346 -7.341 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.187 -0.705 -8.462 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.666 -0.874 -10.536 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.411 0.657 -9.664 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.256 -0.683 -9.467 1.00 7.68 H new ATOM 449 N LYS A 29 -1.885 -3.005 -7.905 1.00 8.96 N ATOM 450 CA LYS A 29 -1.566 -4.400 -7.701 1.00 7.90 C ATOM 451 C LYS A 29 -2.489 -5.076 -6.762 1.00 6.92 C ATOM 452 O LYS A 29 -2.965 -6.178 -7.032 1.00 6.87 O ATOM 453 CB LYS A 29 -0.089 -4.606 -7.249 1.00 10.28 C ATOM 454 CG LYS A 29 0.477 -5.971 -7.482 1.00 14.94 C ATOM 455 CD LYS A 29 1.937 -6.165 -7.145 1.00 19.69 C ATOM 456 CE LYS A 29 2.911 -5.500 -8.189 1.00 22.63 C ATOM 457 NZ LYS A 29 2.954 -6.244 -9.439 1.00 24.98 N ATOM 0 H LYS A 29 -1.161 -2.392 -7.530 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.695 -4.869 -8.677 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.535 -3.880 -7.770 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.019 -4.381 -6.185 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.105 -6.685 -6.899 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.333 -6.225 -8.532 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.133 -5.747 -6.158 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.151 -7.232 -7.088 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.589 -4.477 -8.386 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.914 -5.443 -7.765 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.644 -5.804 -10.081 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.236 -7.227 -9.249 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.013 -6.234 -9.882 1.00 24.98 H new ATOM 471 N ILE A 30 -2.720 -4.417 -5.588 1.00 4.57 N ATOM 472 CA ILE A 30 -3.782 -4.880 -4.671 1.00 5.58 C ATOM 473 C ILE A 30 -5.204 -4.969 -5.328 1.00 7.26 C ATOM 474 O ILE A 30 -6.034 -5.826 -4.925 1.00 9.46 O ATOM 475 CB ILE A 30 -3.730 -4.131 -3.372 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.279 -4.110 -2.838 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.850 -4.648 -2.427 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.190 -3.170 -1.629 1.00 2.00 C ATOM 0 H ILE A 30 -2.203 -3.597 -5.272 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.571 -5.922 -4.432 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.967 -3.073 -3.485 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.971 -5.116 -2.553 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.597 -3.778 -3.621 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.811 -4.103 -1.484 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.822 -4.493 -2.896 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.704 -5.711 -2.238 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.167 -3.156 -1.253 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.480 -2.163 -1.929 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.860 -3.522 -0.844 1.00 2.00 H new ATOM 490 N GLN A 31 -5.571 -4.126 -6.288 1.00 7.06 N ATOM 491 CA GLN A 31 -6.789 -4.238 -7.020 1.00 8.67 C ATOM 492 C GLN A 31 -6.984 -5.508 -7.759 1.00 10.90 C ATOM 493 O GLN A 31 -8.060 -6.150 -7.804 1.00 9.63 O ATOM 494 CB GLN A 31 -7.074 -2.999 -7.857 1.00 9.12 C ATOM 495 CG GLN A 31 -8.399 -2.862 -8.582 1.00 10.76 C ATOM 496 CD GLN A 31 -8.527 -1.635 -9.409 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.609 -1.025 -10.002 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.749 -1.145 -9.536 1.00 14.76 N ATOM 0 H GLN A 31 -5.000 -3.330 -6.572 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.559 -4.289 -6.251 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.972 -2.134 -7.201 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.286 -2.925 -8.606 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.539 -3.733 -9.223 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.204 -2.874 -7.847 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.533 -1.604 -9.073 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.907 -0.308 -10.097 1.00 14.76 H new ATOM 507 N ASP A 32 -5.854 -5.987 -8.329 1.00 10.93 N ATOM 508 CA ASP A 32 -5.814 -7.263 -9.073 1.00 14.01 C ATOM 509 C ASP A 32 -5.921 -8.420 -8.082 1.00 14.04 C ATOM 510 O ASP A 32 -6.472 -9.473 -8.412 1.00 13.39 O ATOM 511 CB ASP A 32 -4.542 -7.178 -9.956 1.00 18.01 C ATOM 512 CG ASP A 32 -4.219 -8.460 -10.626 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.885 -8.829 -11.636 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.307 -9.171 -10.125 1.00 26.29 O ATOM 0 H ASP A 32 -4.956 -5.505 -8.286 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.650 -7.449 -9.747 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.681 -6.404 -10.711 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.697 -6.873 -9.339 1.00 18.01 H new ATOM 519 N LYS A 33 -5.538 -8.284 -6.787 1.00 14.22 N ATOM 520 CA LYS A 33 -5.740 -9.388 -5.783 1.00 14.00 C ATOM 521 C LYS A 33 -7.177 -9.277 -5.165 1.00 12.37 C ATOM 522 O LYS A 33 -8.012 -10.210 -5.143 1.00 12.17 O ATOM 523 CB LYS A 33 -4.665 -9.310 -4.670 1.00 18.62 C ATOM 524 CG LYS A 33 -3.300 -9.945 -5.124 1.00 24.00 C ATOM 525 CD LYS A 33 -2.355 -9.977 -3.995 1.00 27.61 C ATOM 526 CE LYS A 33 -1.024 -10.754 -4.282 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.166 -12.212 -4.555 1.00 30.06 N ATOM 0 H LYS A 33 -5.097 -7.446 -6.409 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.640 -10.350 -6.285 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.506 -8.268 -4.392 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.026 -9.825 -3.780 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.467 -10.955 -5.497 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.877 -9.367 -5.946 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.109 -8.953 -3.714 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.849 -10.433 -3.137 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.533 -10.290 -5.137 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.361 -10.627 -3.426 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.228 -12.625 -4.731 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.601 -12.678 -3.734 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.768 -12.352 -5.391 1.00 30.06 H new ATOM 541 N GLU A 34 -7.534 -8.059 -4.659 1.00 10.11 N ATOM 542 CA GLU A 34 -8.551 -7.941 -3.637 1.00 10.07 C ATOM 543 C GLU A 34 -9.715 -7.153 -4.156 1.00 9.32 C ATOM 544 O GLU A 34 -10.770 -7.028 -3.551 1.00 11.61 O ATOM 545 CB GLU A 34 -7.964 -7.068 -2.499 1.00 14.77 C ATOM 546 CG GLU A 34 -6.811 -7.813 -1.750 1.00 18.75 C ATOM 547 CD GLU A 34 -7.265 -9.024 -1.042 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.007 -8.937 -0.019 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.817 -10.137 -1.386 1.00 25.19 O ATOM 0 H GLU A 34 -7.124 -7.173 -4.955 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.853 -8.940 -3.321 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.587 -6.133 -2.913 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.752 -6.809 -1.792 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.038 -8.088 -2.468 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.352 -7.132 -1.033 1.00 18.75 H new ATOM 556 N GLY A 35 -9.598 -6.524 -5.341 1.00 7.22 N ATOM 557 CA GLY A 35 -10.736 -5.892 -5.963 1.00 6.29 C ATOM 558 C GLY A 35 -10.981 -4.461 -5.642 1.00 6.93 C ATOM 559 O GLY A 35 -11.830 -3.862 -6.325 1.00 7.41 O ATOM 0 H GLY A 35 -8.728 -6.450 -5.868 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.622 -5.981 -7.043 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.627 -6.457 -5.689 1.00 6.29 H new ATOM 563 N ILE A 36 -10.247 -3.865 -4.660 1.00 5.86 N ATOM 564 CA ILE A 36 -10.373 -2.495 -4.156 1.00 6.07 C ATOM 565 C ILE A 36 -9.774 -1.481 -5.136 1.00 6.36 C ATOM 566 O ILE A 36 -8.548 -1.513 -5.452 1.00 6.18 O ATOM 567 CB ILE A 36 -9.937 -2.196 -2.743 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.559 -3.214 -1.775 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.487 -0.803 -2.333 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.605 -3.924 -0.853 1.00 9.49 C ATOM 0 H ILE A 36 -9.507 -4.375 -4.178 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.456 -2.389 -4.090 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.849 -2.234 -2.699 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.303 -2.699 -1.167 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -11.090 -3.964 -2.361 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.178 -0.576 -1.313 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.094 -0.043 -3.009 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.576 -0.811 -2.389 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.159 -4.616 -0.219 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.874 -4.478 -1.442 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.090 -3.193 -0.230 1.00 9.49 H new ATOM 582 N PRO A 37 -10.555 -0.454 -5.568 1.00 8.65 N ATOM 583 CA PRO A 37 -9.994 0.674 -6.313 1.00 9.18 C ATOM 584 C PRO A 37 -8.811 1.417 -5.711 1.00 9.85 C ATOM 585 O PRO A 37 -8.827 1.625 -4.497 1.00 8.51 O ATOM 586 CB PRO A 37 -11.218 1.625 -6.421 1.00 11.42 C ATOM 587 CG PRO A 37 -12.458 0.723 -6.425 1.00 9.27 C ATOM 588 CD PRO A 37 -12.005 -0.393 -5.518 1.00 8.33 C ATOM 0 HA PRO A 37 -9.557 0.307 -7.242 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.245 2.322 -5.583 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.168 2.223 -7.331 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.341 1.234 -6.041 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.706 0.367 -7.425 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.344 -0.215 -4.497 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.437 -1.342 -5.836 1.00 8.33 H new ATOM 596 N PRO A 38 -7.730 1.705 -6.411 1.00 8.71 N ATOM 597 CA PRO A 38 -6.519 2.190 -5.769 1.00 9.08 C ATOM 598 C PRO A 38 -6.714 3.545 -5.073 1.00 9.28 C ATOM 599 O PRO A 38 -6.208 3.671 -3.958 1.00 6.50 O ATOM 600 CB PRO A 38 -5.469 2.249 -6.911 1.00 10.31 C ATOM 601 CG PRO A 38 -6.303 2.317 -8.165 1.00 10.81 C ATOM 602 CD PRO A 38 -7.636 1.630 -7.834 1.00 12.00 C ATOM 0 HA PRO A 38 -6.202 1.533 -4.959 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -4.821 3.120 -6.814 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.824 1.370 -6.907 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.464 3.351 -8.469 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.802 1.815 -8.993 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.474 2.135 -8.315 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.647 0.596 -8.179 1.00 12.00 H new ATOM 610 N ASP A 39 -7.466 4.506 -5.644 1.00 11.20 N ATOM 611 CA ASP A 39 -7.903 5.785 -5.064 1.00 14.96 C ATOM 612 C ASP A 39 -8.698 5.676 -3.729 1.00 13.99 C ATOM 613 O ASP A 39 -8.691 6.547 -2.891 1.00 13.75 O ATOM 614 CB ASP A 39 -8.663 6.664 -6.070 1.00 24.16 C ATOM 615 CG ASP A 39 -7.749 6.946 -7.266 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.530 7.226 -6.976 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.095 6.674 -8.438 1.00 35.55 O ATOM 0 H ASP A 39 -7.809 4.397 -6.598 1.00 11.20 H new ATOM 0 HA ASP A 39 -6.963 6.274 -4.809 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.572 6.161 -6.400 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -8.969 7.599 -5.600 1.00 24.16 H new ATOM 622 N GLN A 40 -9.375 4.566 -3.547 1.00 11.60 N ATOM 623 CA GLN A 40 -10.165 4.298 -2.335 1.00 10.76 C ATOM 624 C GLN A 40 -9.353 3.574 -1.233 1.00 8.01 C ATOM 625 O GLN A 40 -9.556 3.876 -0.086 1.00 8.96 O ATOM 626 CB GLN A 40 -11.398 3.484 -2.698 1.00 11.14 C ATOM 627 CG GLN A 40 -12.361 4.402 -3.519 1.00 14.85 C ATOM 628 CD GLN A 40 -13.779 3.803 -3.744 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.413 3.297 -2.819 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.251 3.696 -5.017 1.00 18.16 N ATOM 0 H GLN A 40 -9.403 3.810 -4.231 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.460 5.263 -1.923 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.117 2.608 -3.282 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.893 3.121 -1.797 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.460 5.357 -3.004 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -11.908 4.608 -4.489 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.732 4.112 -5.790 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.124 3.199 -5.197 1.00 18.16 H new ATOM 639 N GLN A 41 -8.366 2.701 -1.615 1.00 6.52 N ATOM 640 CA GLN A 41 -7.363 2.293 -0.709 1.00 3.87 C ATOM 641 C GLN A 41 -6.505 3.377 -0.206 1.00 4.79 C ATOM 642 O GLN A 41 -6.141 4.324 -0.957 1.00 6.34 O ATOM 643 CB GLN A 41 -6.336 1.247 -1.416 1.00 4.20 C ATOM 644 CG GLN A 41 -6.973 0.002 -1.969 1.00 3.20 C ATOM 645 CD GLN A 41 -5.878 -0.694 -2.735 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.767 -0.808 -2.250 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.133 -1.023 -3.998 1.00 7.13 N ATOM 0 H GLN A 41 -8.287 2.297 -2.548 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.930 1.862 0.117 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.818 1.762 -2.225 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.579 0.956 -0.687 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.359 -0.631 -1.170 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.815 0.245 -2.618 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.075 -0.915 -4.373 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.386 -1.383 -4.592 1.00 7.13 H new ATOM 656 N ARG A 42 -6.167 3.258 1.091 1.00 5.73 N ATOM 657 CA ARG A 42 -4.999 3.942 1.561 1.00 6.97 C ATOM 658 C ARG A 42 -4.055 2.979 2.299 1.00 7.15 C ATOM 659 O ARG A 42 -4.549 1.959 2.796 1.00 7.33 O ATOM 660 CB ARG A 42 -5.391 5.172 2.414 1.00 13.23 C ATOM 661 CG ARG A 42 -5.795 6.339 1.503 1.00 21.27 C ATOM 662 CD ARG A 42 -6.139 7.584 2.260 1.00 26.14 C ATOM 663 NE ARG A 42 -6.224 8.750 1.320 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.368 10.040 1.706 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.712 10.280 2.935 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.276 11.125 0.898 1.00 36.39 N ATOM 0 H ARG A 42 -6.675 2.714 1.788 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.444 4.319 0.702 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.217 4.916 3.077 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.554 5.467 3.047 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.978 6.554 0.814 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.651 6.040 0.898 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.089 7.454 2.778 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.384 7.776 3.023 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.169 8.558 0.320 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.866 9.506 3.582 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -6.828 11.242 3.254 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.082 11.005 -0.096 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.401 12.061 1.284 1.00 36.39 H new ATOM 680 N LEU A 43 -2.756 3.239 2.471 1.00 4.65 N ATOM 681 CA LEU A 43 -1.749 2.444 3.145 1.00 3.51 C ATOM 682 C LEU A 43 -1.031 3.240 4.260 1.00 5.56 C ATOM 683 O LEU A 43 -0.694 4.403 4.139 1.00 4.19 O ATOM 684 CB LEU A 43 -0.706 1.821 2.169 1.00 3.74 C ATOM 685 CG LEU A 43 -1.363 0.869 1.078 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.294 0.288 0.246 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.130 -0.267 1.726 1.00 6.41 C ATOM 0 H LEU A 43 -2.353 4.100 2.101 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.294 1.620 3.605 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.165 2.622 1.665 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.027 1.254 2.743 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.053 1.463 0.479 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.734 -0.367 -0.506 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.258 1.088 -0.248 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.385 -0.287 0.876 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.567 -0.899 0.953 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.452 -0.860 2.340 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.924 0.140 2.352 1.00 6.41 H new ATOM 699 N ILE A 44 -0.791 2.675 5.471 1.00 4.58 N ATOM 700 CA ILE A 44 -0.102 3.258 6.590 1.00 5.55 C ATOM 701 C ILE A 44 1.107 2.374 7.056 1.00 5.46 C ATOM 702 O ILE A 44 1.024 1.170 7.130 1.00 6.04 O ATOM 703 CB ILE A 44 -1.044 3.392 7.789 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.334 4.254 7.351 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.234 3.862 9.022 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.186 4.818 8.482 1.00 13.90 C ATOM 0 H ILE A 44 -1.109 1.728 5.679 1.00 4.58 H new ATOM 0 HA ILE A 44 0.256 4.232 6.256 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.471 2.444 8.116 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.996 5.084 6.731 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.968 3.626 6.725 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.900 3.959 9.879 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.543 3.131 9.247 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.226 4.827 8.809 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.022 5.377 8.063 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.567 4.000 9.094 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.579 5.481 9.099 1.00 13.90 H new ATOM 718 N PHE A 45 2.300 3.000 7.303 1.00 6.75 N ATOM 719 CA PHE A 45 3.529 2.378 7.708 1.00 4.70 C ATOM 720 C PHE A 45 4.309 3.329 8.630 1.00 6.34 C ATOM 721 O PHE A 45 4.343 4.487 8.220 1.00 5.45 O ATOM 722 CB PHE A 45 4.409 1.963 6.452 1.00 5.51 C ATOM 723 CG PHE A 45 5.768 1.423 6.750 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.886 0.128 7.310 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.873 2.241 6.702 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.116 -0.379 7.781 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.083 1.735 7.131 1.00 6.64 C ATOM 728 CZ PHE A 45 8.189 0.391 7.497 1.00 6.84 C ATOM 0 H PHE A 45 2.397 4.011 7.209 1.00 6.75 H new ATOM 0 HA PHE A 45 3.292 1.465 8.254 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.860 1.214 5.881 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.520 2.835 5.808 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.005 -0.493 7.379 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.795 3.255 6.337 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.193 -1.309 8.325 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.949 2.379 7.184 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.172 -0.052 7.555 1.00 6.84 H new ATOM 738 N ALA A 46 4.958 2.857 9.664 1.00 6.53 N ATOM 739 CA ALA A 46 5.727 3.605 10.665 1.00 7.15 C ATOM 740 C ALA A 46 5.045 4.816 11.283 1.00 9.00 C ATOM 741 O ALA A 46 5.663 5.839 11.557 1.00 11.15 O ATOM 742 CB ALA A 46 7.155 3.884 10.140 1.00 8.99 C ATOM 0 H ALA A 46 4.972 1.855 9.856 1.00 6.53 H new ATOM 0 HA ALA A 46 5.796 2.948 11.532 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.717 4.440 10.891 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.659 2.939 9.936 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.097 4.470 9.223 1.00 8.99 H new ATOM 748 N GLY A 47 3.765 4.746 11.557 1.00 9.35 N ATOM 749 CA GLY A 47 2.973 5.831 12.137 1.00 11.68 C ATOM 750 C GLY A 47 2.497 6.840 11.115 1.00 11.14 C ATOM 751 O GLY A 47 1.862 7.837 11.472 1.00 13.93 O ATOM 0 H GLY A 47 3.215 3.905 11.380 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.109 5.407 12.648 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.570 6.343 12.892 1.00 11.68 H new ATOM 755 N LYS A 48 2.827 6.629 9.837 1.00 10.47 N ATOM 756 CA LYS A 48 2.539 7.606 8.802 1.00 8.82 C ATOM 757 C LYS A 48 1.583 7.084 7.724 1.00 7.68 C ATOM 758 O LYS A 48 1.842 6.047 7.119 1.00 6.47 O ATOM 759 CB LYS A 48 3.856 7.918 8.100 1.00 9.74 C ATOM 760 CG LYS A 48 4.956 8.722 8.868 1.00 14.14 C ATOM 761 CD LYS A 48 4.446 10.140 9.113 1.00 16.32 C ATOM 762 CE LYS A 48 5.508 11.126 9.615 1.00 20.04 C ATOM 763 NZ LYS A 48 4.886 12.430 9.960 1.00 23.92 N ATOM 0 H LYS A 48 3.294 5.787 9.502 1.00 10.47 H new ATOM 0 HA LYS A 48 2.073 8.466 9.282 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.297 6.970 7.792 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.621 8.470 7.190 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.188 8.235 9.815 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.879 8.747 8.289 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.023 10.525 8.185 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.635 10.099 9.840 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.011 10.714 10.490 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.269 11.271 8.848 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.619 13.086 10.298 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.426 12.829 9.117 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.176 12.289 10.707 1.00 23.92 H new ATOM 777 N GLN A 49 0.519 7.797 7.439 1.00 8.89 N ATOM 778 CA GLN A 49 -0.253 7.530 6.190 1.00 7.18 C ATOM 779 C GLN A 49 0.555 7.993 4.948 1.00 8.23 C ATOM 780 O GLN A 49 0.958 9.181 4.779 1.00 9.70 O ATOM 781 CB GLN A 49 -1.630 8.121 6.392 1.00 11.67 C ATOM 782 CG GLN A 49 -2.715 7.715 5.352 1.00 15.82 C ATOM 783 CD GLN A 49 -4.037 8.187 6.003 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.746 7.532 6.752 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.428 9.458 5.593 1.00 20.67 N ATOM 0 H GLN A 49 0.154 8.552 8.020 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.408 6.471 5.982 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.983 7.836 7.383 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.540 9.207 6.386 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.548 8.197 4.389 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.717 6.640 5.174 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.830 9.998 4.968 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.312 9.849 5.918 1.00 20.67 H new ATOM 794 N LEU A 50 0.796 7.002 4.031 1.00 6.51 N ATOM 795 CA LEU A 50 1.603 7.213 2.811 1.00 7.41 C ATOM 796 C LEU A 50 0.754 7.882 1.735 1.00 8.27 C ATOM 797 O LEU A 50 -0.449 7.775 1.649 1.00 8.34 O ATOM 798 CB LEU A 50 2.174 5.887 2.261 1.00 7.13 C ATOM 799 CG LEU A 50 2.764 4.945 3.313 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.174 3.647 2.718 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.012 5.559 3.954 1.00 9.11 C ATOM 0 H LEU A 50 0.436 6.052 4.126 1.00 6.51 H new ATOM 0 HA LEU A 50 2.441 7.856 3.081 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.381 5.361 1.730 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.948 6.119 1.529 1.00 7.13 H new ATOM 0 HG LEU A 50 1.982 4.787 4.055 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.588 3.005 3.495 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.307 3.162 2.270 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.929 3.821 1.951 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.414 4.872 4.698 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.763 5.742 3.186 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.748 6.501 4.435 1.00 9.11 H new ATOM 813 N GLU A 51 1.498 8.702 0.877 1.00 9.43 N ATOM 814 CA GLU A 51 0.918 9.458 -0.196 1.00 11.90 C ATOM 815 C GLU A 51 1.309 8.955 -1.591 1.00 11.49 C ATOM 816 O GLU A 51 2.491 8.646 -1.827 1.00 9.88 O ATOM 817 CB GLU A 51 1.232 10.951 -0.195 1.00 16.56 C ATOM 818 CG GLU A 51 0.894 11.626 1.123 1.00 26.06 C ATOM 819 CD GLU A 51 0.957 13.151 1.050 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.219 13.735 0.209 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.639 13.818 1.800 1.00 32.13 O ATOM 0 H GLU A 51 2.508 8.818 0.957 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.143 9.306 0.002 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.291 11.094 -0.410 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.676 11.435 -0.998 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.107 11.324 1.433 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.584 11.276 1.891 1.00 26.06 H new ATOM 828 N ASP A 52 0.282 8.906 -2.488 1.00 12.71 N ATOM 829 CA ASP A 52 0.262 8.172 -3.764 1.00 16.56 C ATOM 830 C ASP A 52 1.496 8.256 -4.546 1.00 15.83 C ATOM 831 O ASP A 52 2.093 7.194 -4.823 1.00 17.21 O ATOM 832 CB ASP A 52 -0.966 8.568 -4.676 1.00 21.05 C ATOM 833 CG ASP A 52 -2.140 8.894 -3.697 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.735 7.958 -3.096 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.409 10.099 -3.447 1.00 25.82 O ATOM 0 H ASP A 52 -0.591 9.406 -2.321 1.00 12.71 H new ATOM 0 HA ASP A 52 0.159 7.134 -3.449 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.727 9.429 -5.300 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.233 7.752 -5.348 1.00 21.05 H new ATOM 840 N GLY A 53 1.971 9.438 -4.948 1.00 15.00 N ATOM 841 CA GLY A 53 2.965 9.539 -5.941 1.00 11.77 C ATOM 842 C GLY A 53 4.355 9.379 -5.491 1.00 11.10 C ATOM 843 O GLY A 53 5.361 9.378 -6.204 1.00 11.25 O ATOM 0 H GLY A 53 1.657 10.334 -4.575 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.764 8.787 -6.704 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.871 10.513 -6.421 1.00 11.77 H new ATOM 847 N ARG A 54 4.501 9.289 -4.166 1.00 8.53 N ATOM 848 CA ARG A 54 5.818 9.060 -3.618 1.00 9.05 C ATOM 849 C ARG A 54 6.296 7.589 -3.858 1.00 8.96 C ATOM 850 O ARG A 54 5.482 6.710 -4.036 1.00 11.60 O ATOM 851 CB ARG A 54 5.832 9.421 -2.150 1.00 7.97 C ATOM 852 CG ARG A 54 5.738 10.957 -1.944 1.00 9.62 C ATOM 853 CD ARG A 54 5.717 11.454 -0.494 1.00 12.20 C ATOM 854 NE ARG A 54 7.060 11.089 0.151 1.00 18.23 N ATOM 855 CZ ARG A 54 7.377 11.493 1.392 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.590 12.371 2.092 1.00 25.50 N ATOM 857 NH2 ARG A 54 8.537 11.168 1.944 1.00 23.38 N ATOM 0 H ARG A 54 3.747 9.369 -3.484 1.00 8.53 H new ATOM 0 HA ARG A 54 6.527 9.704 -4.138 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.998 8.933 -1.646 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.746 9.046 -1.690 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.584 11.421 -2.451 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.835 11.313 -2.439 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.560 12.532 -0.463 1.00 12.20 H new ATOM 0 HD3 ARG A 54 4.894 10.996 0.054 1.00 12.20 H new ATOM 0 HE ARG A 54 7.728 10.526 -0.375 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.736 12.737 1.672 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.859 12.658 3.033 1.00 25.50 H new ATOM 0 HH21 ARG A 54 9.208 10.601 1.425 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.759 11.485 2.888 1.00 23.38 H new ATOM 871 N THR A 55 7.634 7.411 -3.969 1.00 9.05 N ATOM 872 CA THR A 55 8.188 6.039 -4.211 1.00 9.03 C ATOM 873 C THR A 55 8.614 5.377 -2.889 1.00 8.15 C ATOM 874 O THR A 55 8.812 6.041 -1.871 1.00 5.91 O ATOM 875 CB THR A 55 9.423 5.950 -5.133 1.00 11.15 C ATOM 876 OG1 THR A 55 10.541 6.799 -4.718 1.00 11.95 O ATOM 877 CG2 THR A 55 8.954 6.511 -6.452 1.00 11.71 C ATOM 0 H THR A 55 8.329 8.155 -3.900 1.00 9.05 H new ATOM 0 HA THR A 55 7.358 5.537 -4.708 1.00 9.03 H new ATOM 0 HB THR A 55 9.778 4.919 -5.139 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.286 6.689 -5.346 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.774 6.486 -7.170 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.124 5.913 -6.827 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.625 7.541 -6.313 1.00 11.71 H new ATOM 885 N LEU A 56 8.790 4.011 -2.821 1.00 6.91 N ATOM 886 CA LEU A 56 9.082 3.362 -1.557 1.00 8.29 C ATOM 887 C LEU A 56 10.353 3.828 -0.886 1.00 8.05 C ATOM 888 O LEU A 56 10.317 4.077 0.353 1.00 10.17 O ATOM 889 CB LEU A 56 9.036 1.785 -1.687 1.00 6.60 C ATOM 890 CG LEU A 56 8.078 1.190 -2.784 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.096 -0.351 -2.699 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.630 1.724 -2.532 1.00 8.64 C ATOM 0 H LEU A 56 8.730 3.382 -3.622 1.00 6.91 H new ATOM 0 HA LEU A 56 8.281 3.677 -0.889 1.00 8.29 H new ATOM 0 HB2 LEU A 56 10.047 1.432 -1.891 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.743 1.373 -0.721 1.00 6.60 H new ATOM 0 HG LEU A 56 8.410 1.493 -3.777 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.433 -0.765 -3.458 1.00 9.85 H new ATOM 0 HD12 LEU A 56 9.110 -0.713 -2.867 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.758 -0.665 -1.712 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.956 1.318 -3.287 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.295 1.414 -1.542 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.628 2.812 -2.591 1.00 8.64 H new ATOM 904 N SER A 57 11.424 4.077 -1.588 1.00 8.92 N ATOM 905 CA SER A 57 12.692 4.670 -1.162 1.00 9.00 C ATOM 906 C SER A 57 12.678 6.174 -0.831 1.00 9.44 C ATOM 907 O SER A 57 13.704 6.761 -0.474 1.00 10.91 O ATOM 908 CB SER A 57 13.715 4.415 -2.295 1.00 10.32 C ATOM 909 OG SER A 57 13.144 4.827 -3.564 1.00 13.59 O ATOM 0 H SER A 57 11.447 3.850 -2.582 1.00 8.92 H new ATOM 0 HA SER A 57 12.944 4.193 -0.215 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.634 4.968 -2.101 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.980 3.358 -2.329 1.00 10.32 H new ATOM 0 HG SER A 57 13.792 4.667 -4.282 1.00 13.59 H new ATOM 915 N ASP A 58 11.512 6.809 -1.062 1.00 9.11 N ATOM 916 CA ASP A 58 11.328 8.192 -0.760 1.00 7.91 C ATOM 917 C ASP A 58 10.600 8.214 0.621 1.00 9.12 C ATOM 918 O ASP A 58 10.386 9.194 1.302 1.00 8.61 O ATOM 919 CB ASP A 58 10.563 8.892 -1.866 1.00 8.41 C ATOM 920 CG ASP A 58 10.373 10.394 -1.672 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.297 11.179 -1.667 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.177 10.781 -1.561 1.00 10.05 O ATOM 0 H ASP A 58 10.691 6.356 -1.462 1.00 9.11 H new ATOM 0 HA ASP A 58 12.267 8.742 -0.697 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.085 8.726 -2.809 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.582 8.426 -1.959 1.00 8.41 H new ATOM 927 N TYR A 59 10.182 7.033 1.102 1.00 7.97 N ATOM 928 CA TYR A 59 9.431 6.933 2.404 1.00 8.45 C ATOM 929 C TYR A 59 10.165 6.052 3.428 1.00 10.98 C ATOM 930 O TYR A 59 9.661 5.946 4.572 1.00 12.95 O ATOM 931 CB TYR A 59 8.100 6.273 2.132 1.00 7.94 C ATOM 932 CG TYR A 59 7.026 7.305 2.261 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.746 7.916 3.512 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.232 7.588 1.165 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.760 8.869 3.583 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.136 8.459 1.289 1.00 6.52 C ATOM 937 CZ TYR A 59 4.892 9.094 2.486 1.00 6.76 C ATOM 938 OH TYR A 59 3.827 9.960 2.556 1.00 7.63 O ATOM 0 H TYR A 59 10.337 6.140 0.635 1.00 7.97 H new ATOM 0 HA TYR A 59 9.330 7.940 2.808 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.090 5.838 1.133 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.930 5.458 2.836 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.301 7.635 4.395 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.455 7.138 0.209 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.645 9.453 4.484 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.485 8.630 0.445 1.00 6.52 H new ATOM 0 HH TYR A 59 4.070 10.812 2.138 1.00 7.63 H new ATOM 948 N ASN A 60 11.368 5.502 3.132 1.00 12.38 N ATOM 949 CA ASN A 60 12.116 4.693 4.106 1.00 13.94 C ATOM 950 C ASN A 60 11.414 3.340 4.448 1.00 14.16 C ATOM 951 O ASN A 60 11.185 2.982 5.598 1.00 14.26 O ATOM 952 CB ASN A 60 12.531 5.565 5.321 1.00 19.23 C ATOM 953 CG ASN A 60 13.923 5.156 5.859 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.103 5.047 7.057 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.890 4.925 4.942 1.00 24.09 N ATOM 0 H ASN A 60 11.833 5.607 2.230 1.00 12.38 H new ATOM 0 HA ASN A 60 13.048 4.361 3.648 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.546 6.615 5.029 1.00 19.23 H new ATOM 0 HB3 ASN A 60 11.789 5.465 6.113 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.823 4.645 5.244 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.686 5.031 3.948 1.00 24.09 H new ATOM 962 N ILE A 61 11.018 2.560 3.437 1.00 11.08 N ATOM 963 CA ILE A 61 10.275 1.267 3.588 1.00 11.78 C ATOM 964 C ILE A 61 11.293 0.178 3.334 1.00 13.74 C ATOM 965 O ILE A 61 11.860 0.011 2.277 1.00 14.60 O ATOM 966 CB ILE A 61 9.078 1.148 2.713 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.086 2.257 3.067 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.421 -0.233 2.874 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.963 2.469 2.005 1.00 11.42 C ATOM 0 H ILE A 61 11.200 2.799 2.462 1.00 11.08 H new ATOM 0 HA ILE A 61 9.850 1.194 4.589 1.00 11.78 H new ATOM 0 HB ILE A 61 9.383 1.253 1.672 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.625 2.024 4.027 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.632 3.192 3.194 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.548 -0.298 2.225 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.135 -1.010 2.601 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.114 -0.371 3.911 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.302 3.272 2.330 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.413 2.734 1.048 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.389 1.549 1.894 1.00 11.42 H new ATOM 981 N GLN A 62 11.620 -0.659 4.350 1.00 13.97 N ATOM 982 CA GLN A 62 12.593 -1.746 4.275 1.00 15.52 C ATOM 983 C GLN A 62 11.919 -3.022 3.684 1.00 13.94 C ATOM 984 O GLN A 62 10.730 -3.240 3.743 1.00 12.15 O ATOM 985 CB GLN A 62 13.306 -1.939 5.573 1.00 19.53 C ATOM 986 CG GLN A 62 12.417 -2.433 6.732 1.00 26.38 C ATOM 987 CD GLN A 62 13.246 -2.792 7.985 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.965 -3.809 8.101 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.081 -1.929 9.018 1.00 32.71 N ATOM 0 H GLN A 62 11.190 -0.582 5.272 1.00 13.97 H new ATOM 0 HA GLN A 62 13.391 -1.485 3.579 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.115 -2.654 5.424 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.765 -0.994 5.863 1.00 19.53 H new ATOM 0 HG2 GLN A 62 11.691 -1.661 6.987 1.00 26.38 H new ATOM 0 HG3 GLN A 62 11.852 -3.307 6.408 1.00 26.38 H new ATOM 0 HE21 GLN A 62 12.491 -1.105 8.905 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.547 -2.104 9.908 1.00 32.71 H new ATOM 998 N LYS A 63 12.743 -3.902 3.157 1.00 11.73 N ATOM 999 CA LYS A 63 12.348 -5.192 2.625 1.00 11.97 C ATOM 1000 C LYS A 63 11.594 -6.068 3.695 1.00 10.41 C ATOM 1001 O LYS A 63 11.938 -6.087 4.882 1.00 9.59 O ATOM 1002 CB LYS A 63 13.539 -5.942 2.079 1.00 13.73 C ATOM 1003 CG LYS A 63 14.612 -6.325 3.117 1.00 16.98 C ATOM 1004 CD LYS A 63 15.895 -6.805 2.444 1.00 20.19 C ATOM 1005 CE LYS A 63 16.946 -7.287 3.439 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.149 -7.595 2.696 1.00 25.97 N ATOM 0 H LYS A 63 13.746 -3.733 3.084 1.00 11.73 H new ATOM 0 HA LYS A 63 11.653 -4.997 1.808 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.183 -6.852 1.596 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.007 -5.333 1.306 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.831 -5.465 3.749 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.226 -7.109 3.768 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.656 -7.615 1.755 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.312 -5.993 1.848 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.145 -6.519 4.187 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.591 -8.168 3.973 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.886 -7.927 3.350 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.945 -8.338 1.998 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.482 -6.741 2.205 1.00 25.97 H new ATOM 1020 N GLU A 64 10.532 -6.789 3.257 1.00 10.04 N ATOM 1021 CA GLU A 64 9.623 -7.646 4.039 1.00 10.94 C ATOM 1022 C GLU A 64 8.924 -6.898 5.187 1.00 9.74 C ATOM 1023 O GLU A 64 8.627 -7.444 6.248 1.00 9.42 O ATOM 1024 CB GLU A 64 10.314 -8.914 4.551 1.00 18.31 C ATOM 1025 CG GLU A 64 10.931 -9.801 3.465 1.00 24.16 C ATOM 1026 CD GLU A 64 11.684 -10.940 4.121 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.579 -10.612 4.941 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.414 -12.139 3.829 1.00 31.72 O ATOM 0 H GLU A 64 10.274 -6.782 2.270 1.00 10.04 H new ATOM 0 HA GLU A 64 8.844 -7.951 3.340 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.098 -8.625 5.251 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.588 -9.504 5.111 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.151 -10.193 2.812 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.605 -9.216 2.840 1.00 24.16 H new ATOM 1035 N SER A 65 8.664 -5.551 4.974 1.00 6.85 N ATOM 1036 CA SER A 65 7.810 -4.724 5.828 1.00 6.90 C ATOM 1037 C SER A 65 6.357 -5.057 5.681 1.00 4.72 C ATOM 1038 O SER A 65 5.981 -5.523 4.603 1.00 3.91 O ATOM 1039 CB SER A 65 7.822 -3.102 5.639 1.00 7.28 C ATOM 1040 OG SER A 65 9.217 -2.748 5.900 1.00 10.56 O ATOM 0 H SER A 65 9.061 -5.035 4.189 1.00 6.85 H new ATOM 0 HA SER A 65 8.266 -4.972 6.787 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.513 -2.811 4.635 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.144 -2.610 6.336 1.00 7.28 H new ATOM 0 HG SER A 65 9.793 -3.173 5.231 1.00 10.56 H new ATOM 1046 N THR A 66 5.560 -4.686 6.666 1.00 4.48 N ATOM 1047 CA THR A 66 4.092 -4.895 6.706 1.00 3.80 C ATOM 1048 C THR A 66 3.417 -3.537 6.568 1.00 4.60 C ATOM 1049 O THR A 66 3.696 -2.617 7.317 1.00 5.33 O ATOM 1050 CB THR A 66 3.574 -5.571 8.001 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.152 -6.891 8.063 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.078 -5.809 8.020 1.00 3.40 C ATOM 0 H THR A 66 5.912 -4.213 7.498 1.00 4.48 H new ATOM 0 HA THR A 66 3.850 -5.574 5.889 1.00 3.80 H new ATOM 0 HB THR A 66 3.839 -4.903 8.820 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.844 -7.345 8.875 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.797 -6.285 8.960 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.557 -4.856 7.926 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.802 -6.457 7.188 1.00 3.40 H new ATOM 1060 N LEU A 67 2.576 -3.403 5.569 1.00 4.17 N ATOM 1061 CA LEU A 67 1.834 -2.214 5.271 1.00 3.85 C ATOM 1062 C LEU A 67 0.444 -2.495 5.746 1.00 3.80 C ATOM 1063 O LEU A 67 -0.103 -3.554 5.421 1.00 5.54 O ATOM 1064 CB LEU A 67 1.885 -1.831 3.736 1.00 7.18 C ATOM 1065 CG LEU A 67 3.343 -1.750 3.211 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.324 -1.224 1.796 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.215 -0.832 4.092 1.00 11.66 C ATOM 0 H LEU A 67 2.386 -4.161 4.914 1.00 4.17 H new ATOM 0 HA LEU A 67 2.260 -1.343 5.770 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.331 -2.571 3.158 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.390 -0.872 3.584 1.00 7.18 H new ATOM 0 HG LEU A 67 3.777 -2.749 3.242 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.344 -1.163 1.417 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.742 -1.896 1.166 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.872 -0.232 1.783 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.229 -0.801 3.693 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.795 0.174 4.096 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.238 -1.220 5.110 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.172 -1.512 6.413 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.486 -1.572 6.970 1.00 4.17 C ATOM 1081 C HIS A 68 -2.485 -0.946 6.004 1.00 5.32 C ATOM 1082 O HIS A 68 -2.351 0.230 5.605 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.562 -0.873 8.323 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.523 -1.430 9.222 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.812 -1.088 9.225 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.579 -2.558 9.993 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.461 -2.000 9.985 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.651 -2.866 10.512 1.00 16.30 N ATOM 0 H HIS A 68 0.277 -0.611 6.576 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.733 -2.622 7.127 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.415 0.200 8.200 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.550 -1.011 8.761 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.233 -0.294 8.743 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.477 -3.132 10.170 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.530 -2.006 10.136 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.553 -1.690 5.611 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.490 -1.244 4.628 1.00 3.97 C ATOM 1098 C LEU A 69 -5.750 -0.646 5.257 1.00 5.07 C ATOM 1099 O LEU A 69 -6.296 -1.253 6.161 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.934 -2.437 3.730 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.943 -2.170 2.559 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.727 -1.083 1.599 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.195 -3.584 1.784 1.00 9.96 C ATOM 0 H LEU A 69 -3.760 -2.615 5.988 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.983 -0.476 4.044 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.035 -2.876 3.297 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.376 -3.192 4.380 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.811 -1.767 3.082 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.539 -1.072 0.872 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.701 -0.130 2.128 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.780 -1.237 1.082 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.894 -3.429 0.962 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.249 -3.957 1.390 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.610 -4.312 2.481 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.080 0.571 4.792 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.128 1.360 5.409 1.00 6.26 C ATOM 1117 C VAL A 70 -7.944 1.940 4.256 1.00 9.22 C ATOM 1118 O VAL A 70 -7.531 1.896 3.121 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.728 2.366 6.393 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.039 1.618 7.610 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.892 3.574 5.760 1.00 8.54 C ATOM 0 H VAL A 70 -5.630 1.017 3.993 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.711 0.699 6.051 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.605 2.885 6.779 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.731 2.348 8.359 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.747 0.918 8.055 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.165 1.073 7.254 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.628 4.284 6.544 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -4.983 3.186 5.300 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.495 4.077 5.004 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.114 2.582 4.476 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.998 2.955 3.438 1.00 16.06 C ATOM 1133 C LEU A 71 -10.309 4.404 3.535 1.00 18.09 C ATOM 1134 O LEU A 71 -10.395 4.989 4.635 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.296 2.132 3.500 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.204 0.801 2.732 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.669 0.129 2.865 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.770 0.932 1.246 1.00 19.57 C ATOM 0 H LEU A 71 -9.441 2.842 5.406 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.512 2.754 2.483 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.540 1.927 4.542 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.115 2.724 3.092 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.414 0.187 3.164 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.680 -0.826 2.340 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.901 -0.032 3.918 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.415 0.792 2.427 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.734 -0.057 0.789 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.488 1.553 0.711 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.783 1.392 1.194 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.171 5.134 2.393 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.330 6.503 2.255 1.00 25.83 C ATOM 1152 C ARG A 72 -11.684 7.067 2.631 1.00 27.74 C ATOM 1153 O ARG A 72 -12.741 6.703 2.165 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.029 6.901 0.822 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.842 8.406 0.662 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.400 8.813 -0.816 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.385 10.283 -0.876 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.775 10.933 -1.901 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.266 10.225 -2.918 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.806 12.263 -1.905 1.00 35.02 N ATOM 0 H ARG A 72 -9.926 4.689 1.508 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.630 6.929 2.974 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.127 6.388 0.488 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.842 6.568 0.177 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.774 8.913 0.912 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.090 8.753 1.371 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.415 8.408 -1.048 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.094 8.405 -1.551 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.839 10.821 -0.138 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.339 9.208 -2.918 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.806 10.703 -3.693 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.278 12.764 -1.153 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.357 12.781 -2.660 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.596 8.137 3.466 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.701 9.000 3.841 1.00 30.76 C ATOM 1176 C LEU A 73 -12.311 10.369 3.256 1.00 32.18 C ATOM 1177 O LEU A 73 -11.161 10.793 3.399 1.00 32.31 O ATOM 1178 CB LEU A 73 -12.857 9.095 5.326 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.206 7.785 6.022 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.464 7.989 7.495 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.535 7.274 5.471 1.00 29.11 C ATOM 0 H LEU A 73 -10.716 8.414 3.900 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.655 8.625 3.470 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.929 9.478 5.750 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.635 9.826 5.549 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.370 7.105 5.859 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.710 7.033 7.957 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -12.572 8.402 7.967 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.297 8.680 7.626 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.796 6.336 5.962 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.315 8.012 5.660 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.444 7.109 4.397 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.214 11.126 2.583 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.922 12.232 1.695 1.00 35.33 C ATOM 1195 C ARG A 74 -12.356 13.416 2.502 1.00 36.22 C ATOM 1196 O ARG A 74 -11.352 14.046 2.126 1.00 36.70 O ATOM 1197 CB ARG A 74 -14.176 12.763 0.997 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.043 11.768 0.198 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.288 10.801 -0.733 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.458 11.622 -1.650 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.510 11.158 -2.522 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.190 9.886 -2.573 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -11.829 12.076 -3.243 1.00 41.93 N ATOM 0 H ARG A 74 -14.216 10.955 2.664 1.00 33.82 H new ATOM 0 HA ARG A 74 -12.215 11.851 0.958 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -14.810 13.222 1.756 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -13.867 13.557 0.316 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.626 11.177 0.905 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.752 12.338 -0.403 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.662 10.122 -0.154 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.989 10.186 -1.297 1.00 39.75 H new ATOM 0 HE ARG A 74 -13.609 12.631 -1.628 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.651 9.219 -1.954 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.480 9.565 -3.231 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.031 13.069 -3.125 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.113 11.776 -3.905 1.00 41.93 H new ATOM 1217 N GLY A 75 -12.917 13.710 3.661 1.00 36.31 N ATOM 1218 CA GLY A 75 -12.500 14.715 4.574 1.00 36.07 C ATOM 1219 C GLY A 75 -11.300 14.402 5.466 1.00 36.16 C ATOM 1220 O GLY A 75 -10.965 15.148 6.395 1.00 36.26 O ATOM 0 H GLY A 75 -13.736 13.204 3.997 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.269 15.614 4.003 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -13.345 14.955 5.219 1.00 36.07 H new ATOM 1224 N GLY A 76 -10.715 13.207 5.346 1.00 36.05 N ATOM 1225 CA GLY A 76 -9.630 12.808 6.227 1.00 36.19 C ATOM 1226 C GLY A 76 -8.747 11.849 5.439 1.00 36.20 C ATOM 1227 O GLY A 76 -8.618 10.691 5.896 1.00 0.00 O ATOM 1228 OXT GLY A 76 -8.182 12.252 4.386 1.00 0.00 O ATOM 0 H GLY A 76 -10.977 12.508 4.651 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -9.059 13.677 6.554 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -10.019 12.326 7.124 1.00 36.19 H new TER 1232 GLY A 76