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= 0.0453 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 123:sc= 0.296 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.179 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -177:sc= 0.589 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot -149:sc= 0.566 USER MOD Single : A 1 MET CE :methyl -150:sc= -0.231 (180deg=-1.23) USER MOD Single : A 1 MET N :NH3+ 169:sc= 2.38 (180deg=1.93) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 1.1 (180deg=-0.479!) 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= 0.032 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 2.3 (180deg=1.44) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= 0.504 (180deg=0.475) USER MOD Single : A 31 GLN : amide:sc= -0.0779 K(o=-0.078,f=-2.9!) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0845) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 41 GLN : amide:sc= 1.65 K(o=1.6,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00322 X(o=-0.0032,f=0) USER MOD Single : A 59 TYR OH : rot -156:sc= 1.17 USER MOD Single : A 60 ASN : amide:sc= 0.0446 X(o=0.045,f=-0.042) 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 96:sc= 1.25 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.325 -4.310 -3.400 1.00 0.78 N ATOM 2 CA MET A 1 13.148 -4.810 -2.018 1.00 0.70 C ATOM 3 C MET A 1 11.750 -5.281 -1.804 1.00 0.62 C ATOM 4 O MET A 1 10.832 -4.707 -2.387 1.00 0.68 O ATOM 5 CB MET A 1 13.324 -3.731 -0.937 1.00 0.75 C ATOM 6 CG MET A 1 12.282 -2.611 -0.880 1.00 0.79 C ATOM 7 SD MET A 1 12.536 -1.051 0.017 1.00 1.10 S ATOM 8 CE MET A 1 10.757 -1.071 0.380 1.00 0.84 C ATOM 0 H1 MET A 1 14.238 -3.819 -3.477 1.00 0.78 H new ATOM 0 H2 MET A 1 13.305 -5.110 -4.064 1.00 0.78 H new ATOM 0 H3 MET A 1 12.556 -3.649 -3.631 1.00 0.78 H new ATOM 0 HA MET A 1 13.905 -5.588 -1.924 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.338 -4.227 0.034 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.303 -3.273 -1.076 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.066 -2.339 -1.913 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.375 -3.056 -0.471 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.392 -0.048 0.469 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.227 -1.576 -0.427 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.583 -1.601 1.316 1.00 0.84 H new ATOM 20 N GLN A 2 11.548 -6.232 -0.874 1.00 0.59 N ATOM 21 CA GLN A 2 10.276 -6.810 -0.570 1.00 0.56 C ATOM 22 C GLN A 2 9.495 -6.008 0.411 1.00 0.50 C ATOM 23 O GLN A 2 10.010 -5.601 1.452 1.00 0.60 O ATOM 24 CB GLN A 2 10.542 -8.272 -0.171 1.00 0.71 C ATOM 25 CG GLN A 2 9.320 -9.150 0.101 1.00 1.15 C ATOM 26 CD GLN A 2 9.626 -10.630 -0.076 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.769 -11.418 0.858 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.674 -11.107 -1.350 1.00 1.72 N ATOM 0 H GLN A 2 12.306 -6.615 -0.309 1.00 0.59 H new ATOM 0 HA GLN A 2 9.615 -6.801 -1.437 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.125 -8.739 -0.965 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.165 -8.271 0.724 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.966 -8.973 1.117 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.512 -8.864 -0.573 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.558 -10.470 -2.138 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.826 -12.102 -1.517 1.00 1.72 H new ATOM 37 N ILE A 3 8.197 -5.793 0.130 1.00 0.44 N ATOM 38 CA ILE A 3 7.220 -5.296 1.049 1.00 0.42 C ATOM 39 C ILE A 3 5.999 -6.149 0.993 1.00 0.40 C ATOM 40 O ILE A 3 5.675 -6.812 0.008 1.00 0.50 O ATOM 41 CB ILE A 3 6.777 -3.867 0.945 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.143 -3.456 -0.394 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.020 -3.047 1.326 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.697 -1.995 -0.372 1.00 0.72 C ATOM 0 H ILE A 3 7.807 -5.977 -0.794 1.00 0.44 H new ATOM 0 HA ILE A 3 7.764 -5.338 1.993 1.00 0.42 H new ATOM 0 HB ILE A 3 5.938 -3.683 1.616 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.861 -3.607 -1.200 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.287 -4.097 -0.605 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.784 -1.984 1.276 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.328 -3.303 2.340 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.831 -3.272 0.633 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.253 -1.736 -1.333 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.960 -1.851 0.419 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.559 -1.354 -0.186 1.00 0.72 H new ATOM 56 N PHE A 4 5.164 -6.099 2.047 1.00 0.37 N ATOM 57 CA PHE A 4 4.038 -6.972 2.161 1.00 0.38 C ATOM 58 C PHE A 4 2.896 -6.017 2.237 1.00 0.39 C ATOM 59 O PHE A 4 2.969 -4.957 2.857 1.00 0.60 O ATOM 60 CB PHE A 4 4.168 -7.840 3.425 1.00 0.45 C ATOM 61 CG PHE A 4 5.452 -8.594 3.490 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.625 -9.541 2.508 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.353 -8.456 4.519 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.745 -10.339 2.501 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.467 -9.259 4.486 1.00 1.40 C ATOM 66 CZ PHE A 4 7.643 -10.240 3.538 1.00 0.85 C ATOM 0 H PHE A 4 5.271 -5.448 2.825 1.00 0.37 H new ATOM 0 HA PHE A 4 3.928 -7.683 1.342 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.083 -7.203 4.306 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.338 -8.545 3.461 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.877 -9.659 1.738 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.192 -7.748 5.318 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.917 -11.034 1.692 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.234 -9.115 5.233 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.476 -10.924 3.607 1.00 0.85 H new ATOM 76 N VAL A 5 1.721 -6.434 1.735 1.00 0.35 N ATOM 77 CA VAL A 5 0.510 -5.681 1.838 1.00 0.35 C ATOM 78 C VAL A 5 -0.608 -6.590 2.214 1.00 0.35 C ATOM 79 O VAL A 5 -1.036 -7.468 1.467 1.00 0.46 O ATOM 80 CB VAL A 5 0.164 -4.994 0.550 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.091 -4.139 0.792 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.399 -4.177 0.136 1.00 0.56 C ATOM 0 H VAL A 5 1.610 -7.321 1.243 1.00 0.35 H new ATOM 0 HA VAL A 5 0.661 -4.917 2.601 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.073 -5.680 -0.263 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.366 -3.627 -0.130 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.913 -4.781 1.109 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.885 -3.402 1.569 1.00 0.58 H new ATOM 0 HG21 VAL A 5 1.194 -3.657 -0.800 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.630 -3.448 0.913 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.249 -4.846 0.001 1.00 0.56 H new ATOM 92 N LYS A 6 -1.207 -6.295 3.381 1.00 0.36 N ATOM 93 CA LYS A 6 -2.306 -7.054 3.892 1.00 0.39 C ATOM 94 C LYS A 6 -3.620 -6.489 3.473 1.00 0.46 C ATOM 95 O LYS A 6 -3.910 -5.313 3.680 1.00 0.53 O ATOM 96 CB LYS A 6 -2.334 -7.025 5.429 1.00 0.54 C ATOM 97 CG LYS A 6 -1.222 -7.857 6.072 1.00 1.22 C ATOM 98 CD LYS A 6 -1.578 -9.336 6.242 1.00 1.37 C ATOM 99 CE LYS A 6 -0.625 -10.142 7.125 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.893 -11.586 6.950 1.00 2.09 N ATOM 0 H LYS A 6 -0.925 -5.518 3.979 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.164 -8.061 3.500 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.247 -5.992 5.767 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.300 -7.394 5.775 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.322 -7.777 5.462 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.984 -7.435 7.049 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.581 -9.405 6.662 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.613 -9.800 5.256 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.409 -9.919 6.861 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.755 -9.861 8.170 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -0.280 -12.133 7.588 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.889 -11.784 7.173 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.698 -11.858 5.965 1.00 2.09 H new ATOM 114 N THR A 7 -4.456 -7.365 2.889 1.00 0.58 N ATOM 115 CA THR A 7 -5.752 -7.011 2.397 1.00 0.78 C ATOM 116 C THR A 7 -6.783 -7.023 3.473 1.00 0.94 C ATOM 117 O THR A 7 -6.670 -7.681 4.506 1.00 0.99 O ATOM 118 CB THR A 7 -6.212 -7.779 1.194 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.508 -9.155 1.392 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.013 -7.655 0.239 1.00 0.92 C ATOM 0 H THR A 7 -4.224 -8.349 2.755 1.00 0.58 H new ATOM 0 HA THR A 7 -5.628 -5.987 2.045 1.00 0.78 H new ATOM 0 HB THR A 7 -7.162 -7.373 0.847 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.432 -9.333 1.120 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.231 -8.183 -0.689 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.827 -6.603 0.023 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.130 -8.091 0.706 1.00 0.92 H new ATOM 128 N LEU A 8 -7.977 -6.436 3.274 1.00 1.17 N ATOM 129 CA LEU A 8 -9.098 -6.627 4.139 1.00 1.39 C ATOM 130 C LEU A 8 -9.628 -8.019 4.174 1.00 1.44 C ATOM 131 O LEU A 8 -10.136 -8.403 5.227 1.00 1.60 O ATOM 132 CB LEU A 8 -10.223 -5.678 3.690 1.00 1.66 C ATOM 133 CG LEU A 8 -9.902 -4.197 3.954 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.002 -3.323 3.329 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.595 -3.835 5.417 1.00 2.43 C ATOM 0 H LEU A 8 -8.167 -5.812 2.490 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.749 -6.414 5.149 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.407 -5.820 2.625 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.143 -5.943 4.210 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.951 -3.988 3.464 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.780 -2.272 3.513 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.043 -3.503 2.255 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.964 -3.574 3.776 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.383 -2.768 5.491 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.456 -4.078 6.040 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.729 -4.402 5.758 1.00 2.43 H new ATOM 147 N THR A 9 -9.531 -8.769 3.062 1.00 1.41 N ATOM 148 CA THR A 9 -10.114 -10.073 3.011 1.00 1.51 C ATOM 149 C THR A 9 -9.358 -11.046 3.850 1.00 1.37 C ATOM 150 O THR A 9 -9.949 -11.658 4.738 1.00 1.62 O ATOM 151 CB THR A 9 -10.271 -10.708 1.661 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.115 -10.664 0.837 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.430 -10.017 0.923 1.00 2.08 C ATOM 0 H THR A 9 -9.055 -8.477 2.208 1.00 1.41 H new ATOM 0 HA THR A 9 -11.118 -9.870 3.384 1.00 1.51 H new ATOM 0 HB THR A 9 -10.464 -11.764 1.848 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.307 -11.100 -0.019 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.556 -10.469 -0.061 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.349 -10.136 1.497 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.208 -8.956 0.809 1.00 2.08 H new ATOM 161 N GLY A 10 -8.023 -11.069 3.688 1.00 1.18 N ATOM 162 CA GLY A 10 -7.242 -11.992 4.451 1.00 1.22 C ATOM 163 C GLY A 10 -6.119 -12.532 3.634 1.00 0.99 C ATOM 164 O GLY A 10 -5.879 -13.737 3.596 1.00 1.31 O ATOM 0 H GLY A 10 -7.498 -10.470 3.051 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.848 -11.496 5.338 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.873 -12.811 4.797 1.00 1.22 H new ATOM 168 N LYS A 11 -5.428 -11.702 2.831 1.00 0.73 N ATOM 169 CA LYS A 11 -4.348 -12.209 2.043 1.00 0.60 C ATOM 170 C LYS A 11 -3.210 -11.262 2.213 1.00 0.51 C ATOM 171 O LYS A 11 -3.442 -10.057 2.289 1.00 0.63 O ATOM 172 CB LYS A 11 -4.889 -12.102 0.607 1.00 0.75 C ATOM 173 CG LYS A 11 -4.041 -12.828 -0.438 1.00 0.87 C ATOM 174 CD LYS A 11 -4.642 -12.651 -1.834 1.00 1.04 C ATOM 175 CE LYS A 11 -4.628 -11.236 -2.416 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.489 -11.222 -3.619 1.00 1.40 N ATOM 0 H LYS A 11 -5.611 -10.704 2.728 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.021 -13.217 2.298 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.901 -12.505 0.581 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.958 -11.049 0.334 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.023 -12.439 -0.422 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.981 -13.888 -0.193 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -4.106 -13.306 -2.520 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.675 -12.997 -1.805 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.992 -10.519 -1.680 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -3.611 -10.941 -2.673 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.069 -10.601 -4.340 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.571 -12.187 -3.998 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.434 -10.868 -3.366 1.00 1.40 H new ATOM 190 N THR A 12 -1.951 -11.728 2.130 1.00 0.49 N ATOM 191 CA THR A 12 -0.738 -10.980 2.012 1.00 0.48 C ATOM 192 C THR A 12 -0.248 -10.806 0.616 1.00 0.52 C ATOM 193 O THR A 12 0.274 -11.726 -0.011 1.00 0.72 O ATOM 194 CB THR A 12 0.385 -11.606 2.785 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.040 -11.876 4.113 1.00 0.77 O ATOM 196 CG2 THR A 12 1.495 -10.544 2.863 1.00 0.78 C ATOM 0 H THR A 12 -1.767 -12.731 2.148 1.00 0.49 H new ATOM 0 HA THR A 12 -1.010 -10.004 2.414 1.00 0.48 H new ATOM 0 HB THR A 12 0.714 -12.531 2.311 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.725 -11.805 4.722 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.344 -10.945 3.418 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.814 -10.276 1.856 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.115 -9.658 3.371 1.00 0.78 H new ATOM 204 N ILE A 13 -0.221 -9.579 0.063 1.00 0.48 N ATOM 205 CA ILE A 13 0.380 -9.299 -1.204 1.00 0.55 C ATOM 206 C ILE A 13 1.851 -9.119 -1.050 1.00 0.51 C ATOM 207 O ILE A 13 2.315 -8.115 -0.514 1.00 0.56 O ATOM 208 CB ILE A 13 -0.216 -8.162 -1.980 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.746 -8.058 -1.855 1.00 1.15 C ATOM 210 CG2 ILE A 13 0.260 -8.226 -3.441 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.403 -6.840 -2.503 1.00 1.55 C ATOM 0 H ILE A 13 -0.629 -8.758 0.511 1.00 0.48 H new ATOM 0 HA ILE A 13 0.162 -10.178 -1.811 1.00 0.55 H new ATOM 0 HB ILE A 13 0.148 -7.236 -1.535 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.185 -8.955 -2.291 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.002 -8.060 -0.796 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.175 -7.399 -4.002 1.00 1.13 H new ATOM 0 HG22 ILE A 13 1.347 -8.154 -3.473 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.055 -9.170 -3.885 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.481 -6.882 -2.346 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.006 -5.930 -2.053 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.192 -6.838 -3.572 1.00 1.55 H new ATOM 223 N THR A 14 2.683 -9.950 -1.703 1.00 0.55 N ATOM 224 CA THR A 14 4.100 -9.787 -1.615 1.00 0.54 C ATOM 225 C THR A 14 4.571 -9.180 -2.891 1.00 0.55 C ATOM 226 O THR A 14 4.543 -9.749 -3.981 1.00 0.72 O ATOM 227 CB THR A 14 4.857 -11.079 -1.524 1.00 0.67 C ATOM 228 OG1 THR A 14 4.546 -11.821 -0.354 1.00 1.08 O ATOM 229 CG2 THR A 14 6.371 -10.851 -1.377 1.00 1.03 C ATOM 0 H THR A 14 2.378 -10.728 -2.287 1.00 0.55 H new ATOM 0 HA THR A 14 4.279 -9.193 -0.718 1.00 0.54 H new ATOM 0 HB THR A 14 4.579 -11.599 -2.441 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.065 -12.652 -0.346 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.879 -11.813 -1.315 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.742 -10.300 -2.241 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.566 -10.278 -0.471 1.00 1.03 H new ATOM 237 N LEU A 15 5.015 -7.916 -2.762 1.00 0.50 N ATOM 238 CA LEU A 15 5.473 -7.132 -3.866 1.00 0.55 C ATOM 239 C LEU A 15 6.922 -6.806 -3.980 1.00 0.52 C ATOM 240 O LEU A 15 7.693 -6.823 -3.021 1.00 0.58 O ATOM 241 CB LEU A 15 4.686 -5.813 -3.786 1.00 0.69 C ATOM 242 CG LEU A 15 3.159 -5.967 -3.877 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.500 -4.616 -3.557 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.678 -6.414 -5.269 1.00 1.55 C ATOM 0 H LEU A 15 5.056 -7.428 -1.867 1.00 0.50 H new ATOM 0 HA LEU A 15 5.307 -7.753 -4.746 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.932 -5.316 -2.848 1.00 0.69 H new ATOM 0 HB3 LEU A 15 5.020 -5.158 -4.591 1.00 0.69 H new ATOM 0 HG LEU A 15 2.876 -6.740 -3.162 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.416 -4.716 -3.619 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.778 -4.305 -2.550 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.837 -3.868 -4.274 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.592 -6.504 -5.267 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.980 -5.676 -6.012 1.00 1.55 H new ATOM 0 HD23 LEU A 15 3.122 -7.379 -5.515 1.00 1.55 H new ATOM 256 N GLU A 16 7.381 -6.525 -5.212 1.00 0.59 N ATOM 257 CA GLU A 16 8.669 -5.972 -5.494 1.00 0.63 C ATOM 258 C GLU A 16 8.627 -4.521 -5.829 1.00 0.65 C ATOM 259 O GLU A 16 8.216 -4.149 -6.928 1.00 0.81 O ATOM 260 CB GLU A 16 9.510 -6.771 -6.504 1.00 0.76 C ATOM 261 CG GLU A 16 10.967 -6.318 -6.619 1.00 1.41 C ATOM 262 CD GLU A 16 11.858 -6.541 -5.405 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.732 -7.495 -4.593 1.00 1.95 O ATOM 264 OE2 GLU A 16 12.872 -5.793 -5.439 1.00 1.92 O ATOM 0 H GLU A 16 6.827 -6.692 -6.052 1.00 0.59 H new ATOM 0 HA GLU A 16 9.199 -6.066 -4.546 1.00 0.63 H new ATOM 0 HB2 GLU A 16 9.492 -7.823 -6.220 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.042 -6.697 -7.486 1.00 0.76 H new ATOM 0 HG2 GLU A 16 11.416 -6.834 -7.468 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.973 -5.253 -6.853 1.00 1.41 H new ATOM 271 N VAL A 17 9.097 -3.681 -4.890 1.00 0.61 N ATOM 272 CA VAL A 17 9.228 -2.275 -5.118 1.00 0.63 C ATOM 273 C VAL A 17 10.626 -1.787 -4.950 1.00 0.65 C ATOM 274 O VAL A 17 11.397 -2.554 -4.375 1.00 0.76 O ATOM 275 CB VAL A 17 8.328 -1.424 -4.272 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.876 -1.890 -4.467 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.663 -1.441 -2.772 1.00 0.92 C ATOM 0 H VAL A 17 9.390 -3.981 -3.960 1.00 0.61 H new ATOM 0 HA VAL A 17 8.921 -2.165 -6.158 1.00 0.63 H new ATOM 0 HB VAL A 17 8.475 -0.396 -4.604 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.212 -1.278 -3.856 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.599 -1.789 -5.516 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.785 -2.934 -4.167 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.964 -0.800 -2.236 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.585 -2.460 -2.393 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.679 -1.075 -2.622 1.00 0.92 H new ATOM 287 N GLU A 18 10.956 -0.573 -5.426 1.00 0.68 N ATOM 288 CA GLU A 18 12.133 0.142 -5.040 1.00 0.74 C ATOM 289 C GLU A 18 11.760 1.346 -4.245 1.00 0.71 C ATOM 290 O GLU A 18 10.573 1.666 -4.194 1.00 0.74 O ATOM 291 CB GLU A 18 12.868 0.641 -6.296 1.00 0.88 C ATOM 292 CG GLU A 18 13.474 -0.547 -7.046 1.00 1.16 C ATOM 293 CD GLU A 18 14.926 -0.812 -6.672 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.712 0.171 -6.712 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.233 -1.982 -6.316 1.00 2.35 O ATOM 0 H GLU A 18 10.383 -0.071 -6.104 1.00 0.68 H new ATOM 0 HA GLU A 18 12.763 -0.527 -4.455 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.176 1.178 -6.945 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.652 1.344 -6.015 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.883 -1.439 -6.839 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.409 -0.363 -8.118 1.00 1.16 H new ATOM 302 N PRO A 19 12.638 2.058 -3.605 1.00 0.74 N ATOM 303 CA PRO A 19 12.277 3.143 -2.740 1.00 0.74 C ATOM 304 C PRO A 19 11.895 4.417 -3.411 1.00 0.70 C ATOM 305 O PRO A 19 11.325 5.285 -2.751 1.00 0.74 O ATOM 306 CB PRO A 19 13.479 3.368 -1.824 1.00 0.86 C ATOM 307 CG PRO A 19 14.216 2.020 -1.857 1.00 0.95 C ATOM 308 CD PRO A 19 13.960 1.535 -3.293 1.00 0.82 C ATOM 0 HA PRO A 19 11.367 2.857 -2.212 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.111 4.179 -2.184 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.169 3.631 -0.813 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.280 2.134 -1.651 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.821 1.324 -1.117 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.713 1.914 -3.984 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.986 0.447 -3.359 1.00 0.82 H new ATOM 316 N SER A 20 12.320 4.577 -4.676 1.00 0.70 N ATOM 317 CA SER A 20 11.986 5.667 -5.539 1.00 0.74 C ATOM 318 C SER A 20 10.668 5.454 -6.202 1.00 0.71 C ATOM 319 O SER A 20 10.274 6.265 -7.038 1.00 0.80 O ATOM 320 CB SER A 20 13.069 5.840 -6.618 1.00 0.89 C ATOM 321 OG SER A 20 14.282 6.248 -6.001 1.00 1.45 O ATOM 0 H SER A 20 12.937 3.900 -5.125 1.00 0.70 H new ATOM 0 HA SER A 20 11.926 6.565 -4.924 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.217 4.903 -7.155 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.753 6.581 -7.352 1.00 0.89 H new ATOM 0 HG SER A 20 14.976 6.358 -6.684 1.00 1.45 H new ATOM 327 N ASP A 21 9.892 4.388 -5.936 1.00 0.70 N ATOM 328 CA ASP A 21 8.569 4.283 -6.468 1.00 0.73 C ATOM 329 C ASP A 21 7.592 5.043 -5.640 1.00 0.64 C ATOM 330 O ASP A 21 7.700 5.197 -4.424 1.00 0.66 O ATOM 331 CB ASP A 21 8.183 2.794 -6.474 1.00 0.87 C ATOM 332 CG ASP A 21 8.788 2.112 -7.692 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.668 2.629 -8.835 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.380 1.017 -7.497 1.00 1.69 O ATOM 0 H ASP A 21 10.180 3.601 -5.354 1.00 0.70 H new ATOM 0 HA ASP A 21 8.549 4.701 -7.474 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.537 2.313 -5.562 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.098 2.690 -6.488 1.00 0.87 H new ATOM 339 N THR A 22 6.567 5.590 -6.319 1.00 0.63 N ATOM 340 CA THR A 22 5.464 6.254 -5.696 1.00 0.58 C ATOM 341 C THR A 22 4.418 5.421 -5.039 1.00 0.53 C ATOM 342 O THR A 22 4.265 4.215 -5.227 1.00 0.58 O ATOM 343 CB THR A 22 4.830 7.299 -6.567 1.00 0.63 C ATOM 344 OG1 THR A 22 4.221 6.782 -7.742 1.00 0.70 O ATOM 345 CG2 THR A 22 5.793 8.383 -7.079 1.00 0.75 C ATOM 0 H THR A 22 6.504 5.569 -7.337 1.00 0.63 H new ATOM 0 HA THR A 22 5.978 6.729 -4.860 1.00 0.58 H new ATOM 0 HB THR A 22 4.095 7.720 -5.880 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.829 7.517 -8.258 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.245 9.093 -7.699 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.235 8.907 -6.231 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.582 7.919 -7.670 1.00 0.75 H new ATOM 353 N ILE A 23 3.577 6.046 -4.197 1.00 0.51 N ATOM 354 CA ILE A 23 2.556 5.240 -3.601 1.00 0.48 C ATOM 355 C ILE A 23 1.483 4.934 -4.589 1.00 0.48 C ATOM 356 O ILE A 23 0.943 3.828 -4.590 1.00 0.51 O ATOM 357 CB ILE A 23 2.018 5.866 -2.349 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.027 6.031 -1.199 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.798 5.142 -1.756 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.888 4.854 -0.742 1.00 0.73 C ATOM 0 H ILE A 23 3.594 7.033 -3.941 1.00 0.51 H new ATOM 0 HA ILE A 23 3.003 4.292 -3.302 1.00 0.48 H new ATOM 0 HB ILE A 23 1.739 6.851 -2.725 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.707 6.835 -1.481 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.468 6.377 -0.329 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.472 5.658 -0.853 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.012 5.138 -2.485 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.069 4.115 -1.509 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.533 5.171 0.077 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.244 4.042 -0.403 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.502 4.508 -1.574 1.00 0.73 H new ATOM 372 N GLU A 24 1.298 5.860 -5.546 1.00 0.50 N ATOM 373 CA GLU A 24 0.586 5.672 -6.773 1.00 0.53 C ATOM 374 C GLU A 24 1.079 4.496 -7.545 1.00 0.50 C ATOM 375 O GLU A 24 0.264 3.718 -8.039 1.00 0.55 O ATOM 376 CB GLU A 24 0.689 6.953 -7.617 1.00 0.64 C ATOM 377 CG GLU A 24 -0.278 7.013 -8.800 1.00 0.95 C ATOM 378 CD GLU A 24 -0.091 8.114 -9.833 1.00 1.05 C ATOM 379 OE1 GLU A 24 -0.342 9.296 -9.475 1.00 1.56 O ATOM 380 OE2 GLU A 24 0.315 7.836 -10.993 1.00 1.62 O ATOM 0 H GLU A 24 1.672 6.805 -5.456 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.457 5.467 -6.529 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.508 7.813 -6.972 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.708 7.045 -7.992 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.225 6.057 -9.321 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.288 7.102 -8.399 1.00 0.95 H new ATOM 387 N ASN A 25 2.392 4.216 -7.618 1.00 0.51 N ATOM 388 CA ASN A 25 3.006 3.063 -8.199 1.00 0.52 C ATOM 389 C ASN A 25 2.606 1.766 -7.585 1.00 0.47 C ATOM 390 O ASN A 25 2.233 0.861 -8.330 1.00 0.53 O ATOM 391 CB ASN A 25 4.541 3.152 -8.261 1.00 0.64 C ATOM 392 CG ASN A 25 5.201 2.194 -9.242 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.398 0.990 -9.078 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.585 2.748 -10.423 1.00 1.57 N ATOM 0 H ASN A 25 3.086 4.857 -7.234 1.00 0.51 H new ATOM 0 HA ASN A 25 2.614 3.071 -9.216 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.820 4.171 -8.528 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.942 2.962 -7.265 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.022 2.169 -11.140 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.436 3.743 -10.592 1.00 1.57 H new ATOM 401 N VAL A 26 2.613 1.627 -6.246 1.00 0.45 N ATOM 402 CA VAL A 26 2.234 0.514 -5.433 1.00 0.44 C ATOM 403 C VAL A 26 0.803 0.141 -5.619 1.00 0.40 C ATOM 404 O VAL A 26 0.446 -0.995 -5.928 1.00 0.44 O ATOM 405 CB VAL A 26 2.610 0.700 -3.994 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.415 -0.616 -3.222 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.136 0.867 -3.898 1.00 0.62 C ATOM 0 H VAL A 26 2.927 2.402 -5.662 1.00 0.45 H new ATOM 0 HA VAL A 26 2.815 -0.340 -5.782 1.00 0.44 H new ATOM 0 HB VAL A 26 2.021 1.535 -3.615 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.691 -0.470 -2.178 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.370 -0.922 -3.282 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.045 -1.391 -3.659 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.422 1.003 -2.855 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.625 -0.022 -4.295 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.444 1.739 -4.475 1.00 0.62 H new ATOM 417 N LYS A 27 -0.066 1.165 -5.550 1.00 0.40 N ATOM 418 CA LYS A 27 -1.467 1.071 -5.817 1.00 0.41 C ATOM 419 C LYS A 27 -1.819 0.617 -7.192 1.00 0.38 C ATOM 420 O LYS A 27 -2.697 -0.205 -7.452 1.00 0.42 O ATOM 421 CB LYS A 27 -2.178 2.405 -5.539 1.00 0.51 C ATOM 422 CG LYS A 27 -2.163 2.756 -4.049 1.00 0.76 C ATOM 423 CD LYS A 27 -2.925 4.068 -3.846 1.00 0.82 C ATOM 424 CE LYS A 27 -3.046 4.378 -2.353 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.984 5.486 -2.070 1.00 1.11 N ATOM 0 H LYS A 27 0.225 2.109 -5.294 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.814 0.296 -5.133 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.693 3.200 -6.105 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.209 2.348 -5.889 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.624 1.957 -3.468 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.137 2.856 -3.695 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.407 4.881 -4.354 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.917 3.995 -4.292 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.379 3.483 -1.827 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.062 4.632 -1.959 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.742 5.921 -1.157 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.915 6.200 -2.823 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.955 5.117 -2.030 1.00 1.11 H new ATOM 439 N ALA A 28 -1.041 1.083 -8.186 1.00 0.39 N ATOM 440 CA ALA A 28 -1.280 0.617 -9.518 1.00 0.39 C ATOM 441 C ALA A 28 -0.949 -0.813 -9.773 1.00 0.36 C ATOM 442 O ALA A 28 -1.581 -1.469 -10.599 1.00 0.42 O ATOM 443 CB ALA A 28 -0.507 1.543 -10.473 1.00 0.51 C ATOM 0 H ALA A 28 -0.279 1.753 -8.078 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.356 0.656 -9.686 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.665 1.219 -11.502 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.864 2.566 -10.356 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.557 1.501 -10.239 1.00 0.51 H new ATOM 449 N LYS A 29 0.082 -1.281 -9.047 1.00 0.39 N ATOM 450 CA LYS A 29 0.457 -2.659 -8.976 1.00 0.43 C ATOM 451 C LYS A 29 -0.541 -3.441 -8.193 1.00 0.44 C ATOM 452 O LYS A 29 -0.941 -4.563 -8.498 1.00 0.54 O ATOM 453 CB LYS A 29 1.839 -2.862 -8.333 1.00 0.54 C ATOM 454 CG LYS A 29 2.945 -3.315 -9.287 1.00 0.65 C ATOM 455 CD LYS A 29 4.336 -3.126 -8.679 1.00 1.08 C ATOM 456 CE LYS A 29 5.369 -3.445 -9.761 1.00 1.24 C ATOM 457 NZ LYS A 29 6.747 -3.237 -9.262 1.00 1.44 N ATOM 0 H LYS A 29 0.679 -0.674 -8.486 1.00 0.39 H new ATOM 0 HA LYS A 29 0.495 -3.013 -10.006 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.145 -1.926 -7.867 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.745 -3.599 -7.536 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.799 -4.365 -9.540 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.876 -2.751 -10.217 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.461 -2.104 -8.322 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.469 -3.782 -7.819 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.250 -4.478 -10.088 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.195 -2.813 -10.632 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.428 -3.588 -9.966 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.908 -2.222 -9.100 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.875 -3.755 -8.369 1.00 1.44 H new ATOM 471 N ILE A 30 -1.108 -2.871 -7.114 1.00 0.41 N ATOM 472 CA ILE A 30 -2.185 -3.531 -6.443 1.00 0.44 C ATOM 473 C ILE A 30 -3.399 -3.584 -7.306 1.00 0.45 C ATOM 474 O ILE A 30 -4.082 -4.606 -7.339 1.00 0.56 O ATOM 475 CB ILE A 30 -2.454 -2.943 -5.089 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.357 -3.310 -4.076 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.802 -3.331 -4.459 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.354 -2.386 -2.858 1.00 1.32 C ATOM 0 H ILE A 30 -0.830 -1.975 -6.714 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.881 -4.562 -6.259 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.474 -1.872 -5.291 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.500 -4.339 -3.747 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.384 -3.264 -4.566 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -3.898 -2.855 -3.483 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.615 -3.000 -5.106 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.850 -4.413 -4.340 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.561 -2.688 -2.174 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.183 -1.359 -3.181 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.316 -2.451 -2.350 1.00 1.32 H new ATOM 490 N GLN A 31 -3.745 -2.505 -8.031 1.00 0.41 N ATOM 491 CA GLN A 31 -4.761 -2.546 -9.036 1.00 0.48 C ATOM 492 C GLN A 31 -4.763 -3.563 -10.126 1.00 0.52 C ATOM 493 O GLN A 31 -5.796 -4.027 -10.604 1.00 0.66 O ATOM 494 CB GLN A 31 -4.872 -1.169 -9.712 1.00 0.52 C ATOM 495 CG GLN A 31 -5.979 -1.065 -10.763 1.00 0.70 C ATOM 496 CD GLN A 31 -5.839 0.234 -11.544 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.786 0.857 -11.419 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.865 0.587 -12.363 1.00 1.43 N ATOM 0 H GLN A 31 -3.312 -1.589 -7.917 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.601 -2.865 -8.419 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.045 -0.415 -8.945 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.918 -0.932 -10.183 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.926 -1.915 -11.443 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.955 -1.104 -10.279 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.705 0.010 -12.405 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.794 1.428 -12.935 1.00 1.43 H new ATOM 507 N ASP A 32 -3.544 -3.948 -10.545 1.00 0.50 N ATOM 508 CA ASP A 32 -3.432 -5.010 -11.497 1.00 0.60 C ATOM 509 C ASP A 32 -3.955 -6.277 -10.913 1.00 0.65 C ATOM 510 O ASP A 32 -4.581 -7.023 -11.665 1.00 0.81 O ATOM 511 CB ASP A 32 -1.995 -5.088 -12.039 1.00 0.67 C ATOM 512 CG ASP A 32 -1.810 -6.050 -13.204 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.661 -6.104 -14.131 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.874 -6.891 -13.137 1.00 1.51 O ATOM 0 H ASP A 32 -2.662 -3.540 -10.237 1.00 0.50 H new ATOM 0 HA ASP A 32 -4.057 -4.814 -12.369 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.685 -4.092 -12.354 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.330 -5.387 -11.228 1.00 0.67 H new ATOM 519 N LYS A 33 -3.622 -6.542 -9.637 1.00 0.62 N ATOM 520 CA LYS A 33 -3.925 -7.781 -8.992 1.00 0.73 C ATOM 521 C LYS A 33 -5.305 -7.751 -8.431 1.00 0.69 C ATOM 522 O LYS A 33 -6.092 -8.669 -8.656 1.00 0.83 O ATOM 523 CB LYS A 33 -2.908 -8.084 -7.879 1.00 0.85 C ATOM 524 CG LYS A 33 -1.457 -8.369 -8.271 1.00 1.31 C ATOM 525 CD LYS A 33 -0.690 -8.915 -7.064 1.00 1.71 C ATOM 526 CE LYS A 33 0.831 -8.891 -7.215 1.00 2.26 C ATOM 527 NZ LYS A 33 1.300 -9.085 -8.606 1.00 2.62 N ATOM 0 H LYS A 33 -3.130 -5.878 -9.039 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.864 -8.574 -9.738 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.905 -7.237 -7.193 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.275 -8.945 -7.320 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.427 -9.089 -9.089 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.983 -7.457 -8.632 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.964 -8.335 -6.183 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.008 -9.941 -6.882 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.208 -7.938 -6.845 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.261 -9.670 -6.585 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.336 -9.175 -8.614 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.874 -9.949 -8.999 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.020 -8.267 -9.184 1.00 2.62 H new ATOM 541 N GLU A 34 -5.607 -6.690 -7.661 1.00 0.63 N ATOM 542 CA GLU A 34 -6.800 -6.663 -6.874 1.00 0.67 C ATOM 543 C GLU A 34 -7.946 -5.994 -7.552 1.00 0.69 C ATOM 544 O GLU A 34 -9.097 -6.308 -7.248 1.00 0.95 O ATOM 545 CB GLU A 34 -6.511 -5.967 -5.533 1.00 0.73 C ATOM 546 CG GLU A 34 -5.379 -6.710 -4.820 1.00 0.83 C ATOM 547 CD GLU A 34 -5.611 -8.162 -4.430 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.619 -8.627 -3.834 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.707 -8.954 -4.810 1.00 1.37 O ATOM 0 H GLU A 34 -5.027 -5.854 -7.584 1.00 0.63 H new ATOM 0 HA GLU A 34 -7.098 -7.700 -6.717 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.231 -4.927 -5.701 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.407 -5.960 -4.912 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.499 -6.674 -5.462 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.135 -6.156 -3.914 1.00 0.83 H new ATOM 556 N GLY A 35 -7.644 -5.054 -8.466 1.00 0.63 N ATOM 557 CA GLY A 35 -8.559 -4.468 -9.395 1.00 0.68 C ATOM 558 C GLY A 35 -8.944 -3.069 -9.057 1.00 0.76 C ATOM 559 O GLY A 35 -9.417 -2.238 -9.831 1.00 1.12 O ATOM 0 H GLY A 35 -6.700 -4.680 -8.561 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.112 -4.482 -10.389 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.459 -5.082 -9.441 1.00 0.68 H new ATOM 563 N ILE A 36 -8.782 -2.805 -7.748 1.00 0.70 N ATOM 564 CA ILE A 36 -9.172 -1.636 -7.021 1.00 0.76 C ATOM 565 C ILE A 36 -8.482 -0.385 -7.446 1.00 0.71 C ATOM 566 O ILE A 36 -7.254 -0.434 -7.423 1.00 0.73 O ATOM 567 CB ILE A 36 -9.065 -1.827 -5.537 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.735 -3.071 -4.928 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.599 -0.528 -4.912 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.058 -3.380 -3.594 1.00 1.16 C ATOM 0 H ILE A 36 -8.329 -3.484 -7.137 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.223 -1.499 -7.276 1.00 0.76 H new ATOM 0 HB ILE A 36 -8.018 -2.028 -5.308 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.800 -2.894 -4.780 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.644 -3.920 -5.605 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.549 -0.600 -3.826 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.993 0.313 -5.248 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.634 -0.375 -5.219 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.520 -4.260 -3.147 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.998 -3.572 -3.760 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.172 -2.529 -2.922 1.00 1.16 H new ATOM 582 N PRO A 37 -9.052 0.708 -7.859 1.00 0.75 N ATOM 583 CA PRO A 37 -8.288 1.793 -8.402 1.00 0.79 C ATOM 584 C PRO A 37 -7.598 2.566 -7.331 1.00 0.75 C ATOM 585 O PRO A 37 -7.869 2.312 -6.158 1.00 0.75 O ATOM 586 CB PRO A 37 -9.388 2.625 -9.056 1.00 0.95 C ATOM 587 CG PRO A 37 -10.713 2.369 -8.321 1.00 1.02 C ATOM 588 CD PRO A 37 -10.490 0.885 -7.984 1.00 0.85 C ATOM 0 HA PRO A 37 -7.490 1.483 -9.077 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.133 3.684 -9.015 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.484 2.361 -10.109 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -10.835 2.992 -7.435 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.587 2.535 -8.950 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.997 0.616 -7.057 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.894 0.243 -8.767 1.00 0.85 H new ATOM 596 N PRO A 38 -6.559 3.287 -7.634 1.00 0.81 N ATOM 597 CA PRO A 38 -5.757 3.964 -6.657 1.00 0.85 C ATOM 598 C PRO A 38 -6.471 4.889 -5.733 1.00 0.89 C ATOM 599 O PRO A 38 -6.096 5.073 -4.575 1.00 0.99 O ATOM 600 CB PRO A 38 -4.766 4.780 -7.486 1.00 1.01 C ATOM 601 CG PRO A 38 -4.454 3.794 -8.622 1.00 1.25 C ATOM 602 CD PRO A 38 -5.834 3.173 -8.890 1.00 0.98 C ATOM 0 HA PRO A 38 -5.328 3.213 -5.993 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.202 5.709 -7.854 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.876 5.049 -6.917 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.055 4.298 -9.502 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -3.720 3.045 -8.323 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.352 3.699 -9.692 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.743 2.131 -9.198 1.00 0.98 H new ATOM 610 N ASP A 39 -7.543 5.476 -6.294 1.00 0.96 N ATOM 611 CA ASP A 39 -8.495 6.315 -5.635 1.00 1.11 C ATOM 612 C ASP A 39 -9.185 5.770 -4.432 1.00 1.00 C ATOM 613 O ASP A 39 -9.495 6.340 -3.388 1.00 1.14 O ATOM 614 CB ASP A 39 -9.547 6.860 -6.615 1.00 1.39 C ATOM 615 CG ASP A 39 -9.122 8.040 -7.477 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.881 9.161 -6.957 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.043 7.779 -8.708 1.00 2.23 O ATOM 0 H ASP A 39 -7.759 5.354 -7.283 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.856 7.109 -5.249 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.853 6.048 -7.275 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.427 7.154 -6.043 1.00 1.39 H new ATOM 622 N GLN A 40 -9.593 4.493 -4.549 1.00 0.87 N ATOM 623 CA GLN A 40 -10.308 3.930 -3.446 1.00 0.84 C ATOM 624 C GLN A 40 -9.404 3.315 -2.435 1.00 0.67 C ATOM 625 O GLN A 40 -9.664 3.204 -1.237 1.00 0.80 O ATOM 626 CB GLN A 40 -11.383 2.963 -3.969 1.00 0.95 C ATOM 627 CG GLN A 40 -12.718 3.643 -4.278 1.00 1.32 C ATOM 628 CD GLN A 40 -13.643 2.664 -4.985 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.331 1.617 -5.550 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.924 3.122 -5.030 1.00 2.02 N ATOM 0 H GLN A 40 -9.441 3.883 -5.352 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.814 4.733 -2.910 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.014 2.477 -4.872 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.546 2.179 -3.229 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.181 3.993 -3.355 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.554 4.520 -4.905 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -15.172 3.992 -4.558 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.636 2.596 -5.536 1.00 2.02 H new ATOM 639 N GLN A 41 -8.214 2.899 -2.905 1.00 0.56 N ATOM 640 CA GLN A 41 -7.229 2.287 -2.069 1.00 0.51 C ATOM 641 C GLN A 41 -6.745 3.262 -1.051 1.00 0.49 C ATOM 642 O GLN A 41 -6.470 4.432 -1.310 1.00 0.65 O ATOM 643 CB GLN A 41 -6.070 1.755 -2.929 1.00 0.67 C ATOM 644 CG GLN A 41 -6.389 0.517 -3.768 1.00 0.69 C ATOM 645 CD GLN A 41 -5.070 0.130 -4.422 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.030 -0.038 -3.786 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.064 -0.086 -5.764 1.00 0.61 N ATOM 0 H GLN A 41 -7.932 2.989 -3.881 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.675 1.444 -1.541 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.741 2.551 -3.597 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.231 1.522 -2.273 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.773 -0.292 -3.147 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.151 0.734 -4.516 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.917 0.049 -6.306 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.206 -0.383 -6.229 1.00 0.61 H new ATOM 656 N ARG A 42 -6.638 2.852 0.226 1.00 0.47 N ATOM 657 CA ARG A 42 -5.922 3.550 1.248 1.00 0.55 C ATOM 658 C ARG A 42 -4.969 2.565 1.833 1.00 0.46 C ATOM 659 O ARG A 42 -5.285 1.389 2.002 1.00 0.52 O ATOM 660 CB ARG A 42 -6.948 4.087 2.259 1.00 0.73 C ATOM 661 CG ARG A 42 -6.280 4.912 3.362 1.00 1.04 C ATOM 662 CD ARG A 42 -7.357 5.695 4.113 1.00 1.28 C ATOM 663 NE ARG A 42 -7.910 6.803 3.283 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.142 7.391 3.299 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.187 6.766 3.915 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.281 8.683 2.882 1.00 2.78 N ATOM 0 H ARG A 42 -7.072 1.992 0.561 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.355 4.408 0.888 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.683 4.702 1.739 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.489 3.253 2.706 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.741 4.259 4.048 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.548 5.595 2.931 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.162 5.020 4.403 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.937 6.103 5.032 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.264 7.183 2.592 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.047 5.860 4.363 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.108 7.205 3.928 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -8.466 9.205 2.560 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.200 9.126 2.892 1.00 2.78 H new ATOM 680 N LEU A 43 -3.773 3.108 2.120 1.00 0.46 N ATOM 681 CA LEU A 43 -2.679 2.368 2.667 1.00 0.42 C ATOM 682 C LEU A 43 -2.242 2.961 3.963 1.00 0.43 C ATOM 683 O LEU A 43 -1.773 4.094 4.055 1.00 0.55 O ATOM 684 CB LEU A 43 -1.413 2.218 1.805 1.00 0.55 C ATOM 685 CG LEU A 43 -1.598 1.346 0.552 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.388 1.491 -0.385 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.889 -0.139 0.826 1.00 1.12 C ATOM 0 H LEU A 43 -3.560 4.094 1.966 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.107 1.370 2.757 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.078 3.209 1.497 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.620 1.789 2.417 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.499 1.728 0.071 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.534 0.868 -1.267 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.286 2.533 -0.690 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.516 1.176 0.136 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.003 -0.668 -0.120 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.062 -0.574 1.388 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.808 -0.229 1.405 1.00 1.12 H new ATOM 699 N ILE A 44 -2.382 2.250 5.096 1.00 0.42 N ATOM 700 CA ILE A 44 -1.988 2.654 6.410 1.00 0.46 C ATOM 701 C ILE A 44 -0.740 1.953 6.822 1.00 0.42 C ATOM 702 O ILE A 44 -0.719 0.725 6.737 1.00 0.53 O ATOM 703 CB ILE A 44 -3.021 2.259 7.422 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.503 2.425 7.049 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.709 2.869 8.800 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.286 1.408 7.878 1.00 1.27 C ATOM 0 H ILE A 44 -2.803 1.321 5.091 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.853 3.735 6.375 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.919 1.174 7.454 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.843 3.439 7.260 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.655 2.253 5.983 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.475 2.566 9.514 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.735 2.518 9.141 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.696 3.956 8.722 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.348 1.489 7.646 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.939 0.402 7.642 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.130 1.606 8.939 1.00 1.27 H new ATOM 718 N PHE A 45 0.336 2.628 7.265 1.00 0.42 N ATOM 719 CA PHE A 45 1.568 2.098 7.760 1.00 0.46 C ATOM 720 C PHE A 45 1.925 2.878 8.980 1.00 0.68 C ATOM 721 O PHE A 45 2.189 4.078 8.933 1.00 1.50 O ATOM 722 CB PHE A 45 2.659 2.070 6.677 1.00 0.56 C ATOM 723 CG PHE A 45 4.023 1.722 7.166 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.344 0.420 7.469 1.00 1.08 C ATOM 725 CD2 PHE A 45 4.961 2.719 7.288 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.645 0.079 7.753 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.244 2.334 7.597 1.00 1.33 C ATOM 728 CZ PHE A 45 6.627 1.037 7.846 1.00 1.02 C ATOM 0 H PHE A 45 0.340 3.648 7.276 1.00 0.42 H new ATOM 0 HA PHE A 45 1.464 1.049 8.039 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.370 1.351 5.910 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.700 3.048 6.198 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.573 -0.336 7.484 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.702 3.758 7.147 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.900 -0.959 7.906 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.002 3.102 7.648 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.645 0.784 8.101 1.00 1.02 H new ATOM 738 N ALA A 46 2.052 2.207 10.138 1.00 0.81 N ATOM 739 CA ALA A 46 2.338 2.849 11.383 1.00 0.96 C ATOM 740 C ALA A 46 1.181 3.548 12.009 1.00 0.97 C ATOM 741 O ALA A 46 1.306 4.381 12.906 1.00 1.21 O ATOM 742 CB ALA A 46 3.662 3.632 11.332 1.00 1.20 C ATOM 0 H ALA A 46 1.954 1.194 10.211 1.00 0.81 H new ATOM 0 HA ALA A 46 2.513 2.055 12.109 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.842 4.105 12.297 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.480 2.949 11.104 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.602 4.398 10.559 1.00 1.20 H new ATOM 748 N GLY A 47 -0.033 3.408 11.448 1.00 0.99 N ATOM 749 CA GLY A 47 -1.191 4.111 11.907 1.00 1.10 C ATOM 750 C GLY A 47 -1.380 5.400 11.183 1.00 1.03 C ATOM 751 O GLY A 47 -2.487 5.936 11.180 1.00 1.30 O ATOM 0 H GLY A 47 -0.215 2.791 10.656 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -2.073 3.485 11.771 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -1.099 4.305 12.976 1.00 1.10 H new ATOM 755 N LYS A 48 -0.390 5.850 10.390 1.00 0.98 N ATOM 756 CA LYS A 48 -0.507 6.964 9.502 1.00 1.05 C ATOM 757 C LYS A 48 -0.926 6.399 8.188 1.00 0.84 C ATOM 758 O LYS A 48 -0.475 5.314 7.825 1.00 0.81 O ATOM 759 CB LYS A 48 0.878 7.615 9.354 1.00 1.42 C ATOM 760 CG LYS A 48 1.054 8.588 8.186 1.00 1.61 C ATOM 761 CD LYS A 48 2.289 9.451 8.449 1.00 1.87 C ATOM 762 CE LYS A 48 2.695 10.290 7.234 1.00 2.22 C ATOM 763 NZ LYS A 48 3.844 11.210 7.385 1.00 2.55 N ATOM 0 H LYS A 48 0.533 5.417 10.368 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.217 7.708 9.863 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.106 8.147 10.278 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.619 6.822 9.252 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.168 8.039 7.251 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.169 9.216 8.081 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.092 10.113 9.292 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.121 8.809 8.736 1.00 1.87 H new ATOM 0 HE2 LYS A 48 2.918 9.607 6.414 1.00 2.22 H new ATOM 0 HE3 LYS A 48 1.831 10.880 6.930 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.007 11.712 6.489 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.640 11.900 8.136 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.694 10.666 7.636 1.00 2.55 H new ATOM 777 N GLN A 49 -1.738 7.151 7.425 1.00 0.84 N ATOM 778 CA GLN A 49 -2.088 6.868 6.067 1.00 0.80 C ATOM 779 C GLN A 49 -1.193 7.584 5.115 1.00 0.72 C ATOM 780 O GLN A 49 -0.736 8.669 5.469 1.00 0.83 O ATOM 781 CB GLN A 49 -3.589 7.085 5.817 1.00 1.03 C ATOM 782 CG GLN A 49 -4.081 8.454 6.291 1.00 1.67 C ATOM 783 CD GLN A 49 -5.445 8.924 5.804 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.533 9.886 5.044 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.503 8.357 6.444 1.00 2.48 N ATOM 0 H GLN A 49 -2.175 8.004 7.775 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.918 5.808 5.876 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.793 6.980 4.751 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.154 6.305 6.328 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.099 8.445 7.381 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.343 9.198 5.991 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.357 7.559 7.062 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.442 8.730 6.306 1.00 2.48 H new ATOM 794 N LEU A 50 -0.805 6.965 3.986 1.00 0.69 N ATOM 795 CA LEU A 50 0.259 7.460 3.168 1.00 0.66 C ATOM 796 C LEU A 50 -0.315 8.080 1.939 1.00 0.72 C ATOM 797 O LEU A 50 -1.001 7.417 1.164 1.00 0.90 O ATOM 798 CB LEU A 50 1.240 6.370 2.704 1.00 0.65 C ATOM 799 CG LEU A 50 1.757 5.445 3.819 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.539 4.244 3.261 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.625 6.110 4.901 1.00 0.74 C ATOM 0 H LEU A 50 -1.235 6.109 3.636 1.00 0.69 H new ATOM 0 HA LEU A 50 0.806 8.172 3.785 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.750 5.761 1.945 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.094 6.850 2.226 1.00 0.65 H new ATOM 0 HG LEU A 50 0.832 5.128 4.301 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.884 3.620 4.085 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.890 3.659 2.609 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.398 4.601 2.692 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.931 5.362 5.632 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.509 6.549 4.439 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.050 6.891 5.399 1.00 0.74 H new ATOM 813 N GLU A 51 -0.015 9.359 1.653 1.00 0.70 N ATOM 814 CA GLU A 51 -0.387 10.068 0.468 1.00 0.76 C ATOM 815 C GLU A 51 0.331 9.556 -0.733 1.00 0.77 C ATOM 816 O GLU A 51 1.500 9.173 -0.709 1.00 1.23 O ATOM 817 CB GLU A 51 -0.216 11.586 0.647 1.00 0.88 C ATOM 818 CG GLU A 51 -1.143 12.169 1.717 1.00 1.35 C ATOM 819 CD GLU A 51 -0.898 13.665 1.845 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.780 14.283 0.754 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.798 14.312 2.921 1.00 1.94 O ATOM 0 H GLU A 51 0.526 9.938 2.296 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.447 9.885 0.295 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.819 11.801 0.914 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.410 12.083 -0.304 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -2.184 11.982 1.452 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.965 11.678 2.674 1.00 1.35 H new ATOM 828 N ASP A 52 -0.435 9.578 -1.836 1.00 0.66 N ATOM 829 CA ASP A 52 -0.232 9.004 -3.131 1.00 0.65 C ATOM 830 C ASP A 52 0.971 9.480 -3.868 1.00 0.60 C ATOM 831 O ASP A 52 1.833 8.699 -4.271 1.00 0.62 O ATOM 832 CB ASP A 52 -1.419 9.338 -4.051 1.00 0.81 C ATOM 833 CG ASP A 52 -2.688 8.751 -3.452 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.955 7.525 -3.572 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.384 9.503 -2.719 1.00 1.44 O ATOM 0 H ASP A 52 -1.327 10.072 -1.811 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.113 7.942 -2.918 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.519 10.418 -4.161 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.249 8.931 -5.048 1.00 0.81 H new ATOM 840 N GLY A 53 0.969 10.790 -4.173 1.00 0.68 N ATOM 841 CA GLY A 53 1.995 11.632 -4.706 1.00 0.73 C ATOM 842 C GLY A 53 3.304 11.792 -4.012 1.00 0.72 C ATOM 843 O GLY A 53 3.950 12.831 -4.140 1.00 0.97 O ATOM 0 H GLY A 53 0.119 11.333 -4.021 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.211 11.272 -5.712 1.00 0.73 H new ATOM 0 HA3 GLY A 53 1.566 12.629 -4.809 1.00 0.73 H new ATOM 847 N ARG A 54 3.746 10.849 -3.162 1.00 0.64 N ATOM 848 CA ARG A 54 5.081 10.728 -2.663 1.00 0.63 C ATOM 849 C ARG A 54 5.658 9.387 -2.960 1.00 0.59 C ATOM 850 O ARG A 54 4.915 8.438 -3.206 1.00 0.62 O ATOM 851 CB ARG A 54 5.283 11.222 -1.221 1.00 0.69 C ATOM 852 CG ARG A 54 4.877 12.674 -0.961 1.00 0.82 C ATOM 853 CD ARG A 54 5.311 13.031 0.462 1.00 1.18 C ATOM 854 NE ARG A 54 4.815 14.418 0.684 1.00 1.50 N ATOM 855 CZ ARG A 54 5.435 15.372 1.436 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.506 15.069 2.226 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.845 16.597 1.555 1.00 2.49 N ATOM 0 H ARG A 54 3.129 10.122 -2.799 1.00 0.64 H new ATOM 0 HA ARG A 54 5.681 11.443 -3.226 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.713 10.578 -0.551 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.334 11.104 -0.959 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.351 13.339 -1.683 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.800 12.796 -1.074 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.885 12.339 1.189 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.395 12.978 0.568 1.00 1.18 H new ATOM 0 HE ARG A 54 3.936 14.676 0.235 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.858 14.113 2.262 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.954 15.799 2.780 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.958 16.784 1.087 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.291 17.326 2.112 1.00 2.49 H new ATOM 871 N THR A 55 6.996 9.313 -2.854 1.00 0.63 N ATOM 872 CA THR A 55 7.755 8.101 -2.862 1.00 0.61 C ATOM 873 C THR A 55 7.842 7.443 -1.527 1.00 0.59 C ATOM 874 O THR A 55 7.763 8.015 -0.442 1.00 0.64 O ATOM 875 CB THR A 55 9.115 8.397 -3.422 1.00 0.68 C ATOM 876 OG1 THR A 55 9.678 9.466 -2.674 1.00 0.75 O ATOM 877 CG2 THR A 55 9.117 8.931 -4.865 1.00 0.76 C ATOM 0 H THR A 55 7.580 10.144 -2.757 1.00 0.63 H new ATOM 0 HA THR A 55 7.236 7.380 -3.493 1.00 0.61 H new ATOM 0 HB THR A 55 9.650 7.448 -3.382 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.570 9.675 -3.023 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.143 9.116 -5.183 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.659 8.195 -5.526 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.550 9.861 -4.910 1.00 0.76 H new ATOM 885 N LEU A 56 8.046 6.115 -1.474 1.00 0.58 N ATOM 886 CA LEU A 56 8.253 5.249 -0.355 1.00 0.59 C ATOM 887 C LEU A 56 9.325 5.708 0.573 1.00 0.64 C ATOM 888 O LEU A 56 9.220 5.496 1.780 1.00 0.70 O ATOM 889 CB LEU A 56 8.648 3.887 -0.949 1.00 0.60 C ATOM 890 CG LEU A 56 7.500 3.097 -1.599 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.015 2.246 -2.771 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.575 2.301 -0.663 1.00 1.03 C ATOM 0 H LEU A 56 8.068 5.579 -2.341 1.00 0.58 H new ATOM 0 HA LEU A 56 7.342 5.219 0.243 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.426 4.046 -1.696 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.085 3.277 -0.158 1.00 0.60 H new ATOM 0 HG LEU A 56 6.832 3.873 -1.973 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.184 1.697 -3.214 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.463 2.896 -3.523 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.763 1.542 -2.408 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.811 1.793 -1.252 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.160 1.564 -0.114 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.097 2.982 0.041 1.00 1.03 H new ATOM 904 N SER A 57 10.398 6.346 0.071 1.00 0.68 N ATOM 905 CA SER A 57 11.479 6.830 0.873 1.00 0.75 C ATOM 906 C SER A 57 11.279 8.116 1.596 1.00 0.76 C ATOM 907 O SER A 57 11.975 8.380 2.576 1.00 0.84 O ATOM 908 CB SER A 57 12.769 6.995 0.052 1.00 0.84 C ATOM 909 OG SER A 57 12.585 7.822 -1.087 1.00 1.19 O ATOM 0 H SER A 57 10.517 6.531 -0.925 1.00 0.68 H new ATOM 0 HA SER A 57 11.543 6.046 1.628 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.547 7.422 0.685 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.121 6.014 -0.268 1.00 0.84 H new ATOM 0 HG SER A 57 13.431 7.899 -1.576 1.00 1.19 H new ATOM 915 N ASP A 58 10.200 8.831 1.229 1.00 0.75 N ATOM 916 CA ASP A 58 9.727 9.995 1.911 1.00 0.78 C ATOM 917 C ASP A 58 9.212 9.583 3.247 1.00 0.77 C ATOM 918 O ASP A 58 9.532 10.048 4.340 1.00 0.86 O ATOM 919 CB ASP A 58 8.566 10.676 1.167 1.00 0.83 C ATOM 920 CG ASP A 58 8.743 12.183 1.299 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.321 12.761 0.341 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.136 12.826 2.196 1.00 1.86 O ATOM 0 H ASP A 58 9.631 8.585 0.419 1.00 0.75 H new ATOM 0 HA ASP A 58 10.559 10.696 1.980 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.562 10.383 0.117 1.00 0.83 H new ATOM 0 HB3 ASP A 58 7.609 10.366 1.588 1.00 0.83 H new ATOM 927 N TYR A 59 8.326 8.572 3.227 1.00 0.72 N ATOM 928 CA TYR A 59 7.757 7.854 4.326 1.00 0.73 C ATOM 929 C TYR A 59 8.678 7.005 5.133 1.00 0.76 C ATOM 930 O TYR A 59 8.393 6.683 6.286 1.00 0.89 O ATOM 931 CB TYR A 59 6.540 7.034 3.863 1.00 0.73 C ATOM 932 CG TYR A 59 5.616 7.928 3.112 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.938 8.894 3.817 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.429 7.770 1.760 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.132 9.737 3.089 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.576 8.603 1.074 1.00 0.70 C ATOM 937 CZ TYR A 59 3.940 9.629 1.732 1.00 0.74 C ATOM 938 OH TYR A 59 2.890 10.431 1.236 1.00 0.86 O ATOM 0 H TYR A 59 7.970 8.220 2.338 1.00 0.72 H new ATOM 0 HA TYR A 59 7.462 8.643 5.018 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.861 6.206 3.231 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.029 6.599 4.722 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.034 8.986 4.889 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.955 6.987 1.233 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.620 10.530 3.614 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.406 8.451 0.018 1.00 0.70 H new ATOM 0 HH TYR A 59 2.555 10.050 0.398 1.00 0.86 H new ATOM 948 N ASN A 60 9.828 6.624 4.551 1.00 0.74 N ATOM 949 CA ASN A 60 10.871 5.779 5.044 1.00 0.79 C ATOM 950 C ASN A 60 10.443 4.354 5.126 1.00 0.75 C ATOM 951 O ASN A 60 10.556 3.678 6.147 1.00 0.86 O ATOM 952 CB ASN A 60 11.581 6.253 6.323 1.00 0.95 C ATOM 953 CG ASN A 60 12.464 7.476 6.121 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.663 7.321 6.344 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.912 8.675 5.791 1.00 1.83 N ATOM 0 H ASN A 60 10.051 6.954 3.612 1.00 0.74 H new ATOM 0 HA ASN A 60 11.649 5.859 4.284 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.831 6.480 7.080 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.190 5.437 6.712 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.501 9.505 5.718 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.909 8.744 5.617 1.00 1.83 H new ATOM 962 N ILE A 61 9.813 3.804 4.074 1.00 0.67 N ATOM 963 CA ILE A 61 9.317 2.467 3.967 1.00 0.65 C ATOM 964 C ILE A 61 10.491 1.597 3.673 1.00 0.66 C ATOM 965 O ILE A 61 11.109 1.856 2.642 1.00 0.75 O ATOM 966 CB ILE A 61 8.246 2.277 2.934 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.101 3.285 3.133 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.760 0.824 3.065 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.240 3.061 4.376 1.00 0.82 C ATOM 0 H ILE A 61 9.636 4.342 3.226 1.00 0.67 H new ATOM 0 HA ILE A 61 8.830 2.207 4.907 1.00 0.65 H new ATOM 0 HB ILE A 61 8.631 2.458 1.930 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.526 4.287 3.182 1.00 0.70 H new ATOM 0 HG13 ILE A 61 6.456 3.255 2.255 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.976 0.635 2.331 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.594 0.144 2.889 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.365 0.662 4.068 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.463 3.824 4.423 1.00 0.82 H new ATOM 0 HD12 ILE A 61 5.778 2.075 4.326 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.864 3.124 5.267 1.00 0.82 H new ATOM 981 N GLN A 62 10.906 0.686 4.570 1.00 0.67 N ATOM 982 CA GLN A 62 12.041 -0.174 4.433 1.00 0.70 C ATOM 983 C GLN A 62 11.679 -1.538 3.954 1.00 0.62 C ATOM 984 O GLN A 62 10.494 -1.857 3.866 1.00 0.64 O ATOM 985 CB GLN A 62 12.857 -0.293 5.731 1.00 0.85 C ATOM 986 CG GLN A 62 13.510 1.011 6.191 1.00 1.27 C ATOM 987 CD GLN A 62 13.746 0.833 7.684 1.00 1.57 C ATOM 988 OE1 GLN A 62 12.998 1.408 8.473 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.870 0.149 8.031 1.00 2.16 N ATOM 0 H GLN A 62 10.414 0.540 5.452 1.00 0.67 H new ATOM 0 HA GLN A 62 12.661 0.306 3.675 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.204 -0.657 6.524 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.634 -1.044 5.589 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.446 1.190 5.663 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.864 1.866 5.994 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.436 -0.301 7.311 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.146 0.086 9.011 1.00 2.16 H new ATOM 998 N LYS A 63 12.693 -2.383 3.700 1.00 0.64 N ATOM 999 CA LYS A 63 12.527 -3.766 3.374 1.00 0.62 C ATOM 1000 C LYS A 63 11.831 -4.570 4.418 1.00 0.59 C ATOM 1001 O LYS A 63 12.139 -4.458 5.604 1.00 0.66 O ATOM 1002 CB LYS A 63 13.811 -4.455 2.884 1.00 0.74 C ATOM 1003 CG LYS A 63 14.975 -4.364 3.874 1.00 0.89 C ATOM 1004 CD LYS A 63 16.332 -4.495 3.180 1.00 1.11 C ATOM 1005 CE LYS A 63 16.681 -5.872 2.613 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.808 -5.604 1.691 1.00 2.12 N ATOM 0 H LYS A 63 13.670 -2.091 3.723 1.00 0.64 H new ATOM 0 HA LYS A 63 11.849 -3.737 2.521 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.596 -5.505 2.685 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.115 -4.007 1.938 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.928 -3.411 4.401 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.875 -5.148 4.624 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.369 -3.772 2.365 1.00 1.11 H new ATOM 0 HD3 LYS A 63 17.108 -4.213 3.892 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.967 -6.568 3.402 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.834 -6.315 2.090 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.117 -6.495 1.252 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.501 -4.942 0.950 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.599 -5.187 2.222 1.00 2.12 H new ATOM 1020 N GLU A 64 10.840 -5.385 4.016 1.00 0.57 N ATOM 1021 CA GLU A 64 10.068 -6.225 4.878 1.00 0.58 C ATOM 1022 C GLU A 64 8.915 -5.492 5.472 1.00 0.56 C ATOM 1023 O GLU A 64 8.280 -5.897 6.446 1.00 0.70 O ATOM 1024 CB GLU A 64 10.776 -7.148 5.884 1.00 0.72 C ATOM 1025 CG GLU A 64 11.627 -8.218 5.197 1.00 0.96 C ATOM 1026 CD GLU A 64 12.444 -9.022 6.200 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.430 -8.545 6.820 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.032 -10.208 6.317 1.00 1.69 O ATOM 0 H GLU A 64 10.563 -5.462 3.037 1.00 0.57 H new ATOM 0 HA GLU A 64 9.713 -6.976 4.173 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.409 -6.549 6.539 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.031 -7.631 6.516 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.980 -8.890 4.633 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.297 -7.744 4.479 1.00 0.96 H new ATOM 1035 N SER A 65 8.549 -4.337 4.888 1.00 0.51 N ATOM 1036 CA SER A 65 7.541 -3.497 5.456 1.00 0.51 C ATOM 1037 C SER A 65 6.154 -3.939 5.136 1.00 0.43 C ATOM 1038 O SER A 65 5.855 -4.173 3.966 1.00 0.50 O ATOM 1039 CB SER A 65 7.471 -2.058 4.917 1.00 0.65 C ATOM 1040 OG SER A 65 8.471 -1.238 5.503 1.00 1.04 O ATOM 0 H SER A 65 8.952 -3.984 4.020 1.00 0.51 H new ATOM 0 HA SER A 65 7.836 -3.553 6.504 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.594 -2.067 3.834 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.487 -1.638 5.123 1.00 0.65 H new ATOM 0 HG SER A 65 9.249 -1.195 4.908 1.00 1.04 H new ATOM 1046 N THR A 66 5.367 -4.024 6.223 1.00 0.45 N ATOM 1047 CA THR A 66 4.045 -4.532 6.034 1.00 0.45 C ATOM 1048 C THR A 66 3.063 -3.411 6.056 1.00 0.43 C ATOM 1049 O THR A 66 2.751 -2.922 7.141 1.00 0.58 O ATOM 1050 CB THR A 66 3.625 -5.571 7.031 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.589 -6.613 7.055 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.223 -6.116 6.709 1.00 0.78 C ATOM 0 H THR A 66 5.622 -3.760 7.175 1.00 0.45 H new ATOM 0 HA THR A 66 4.061 -5.028 5.064 1.00 0.45 H new ATOM 0 HB THR A 66 3.570 -5.115 8.019 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.319 -7.293 7.707 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.946 -6.867 7.449 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.501 -5.300 6.733 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.227 -6.568 5.717 1.00 0.78 H new ATOM 1060 N LEU A 67 2.523 -3.048 4.878 1.00 0.38 N ATOM 1061 CA LEU A 67 1.454 -2.108 4.751 1.00 0.38 C ATOM 1062 C LEU A 67 0.121 -2.762 4.875 1.00 0.37 C ATOM 1063 O LEU A 67 -0.148 -3.922 4.565 1.00 0.50 O ATOM 1064 CB LEU A 67 1.479 -1.433 3.369 1.00 0.46 C ATOM 1065 CG LEU A 67 2.740 -1.157 2.533 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.391 -0.578 1.151 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.678 -0.155 3.227 1.00 1.31 C ATOM 0 H LEU A 67 2.842 -3.422 3.984 1.00 0.38 H new ATOM 0 HA LEU A 67 1.598 -1.383 5.552 1.00 0.38 H new ATOM 0 HB2 LEU A 67 0.827 -2.033 2.734 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.993 -0.466 3.502 1.00 0.46 H new ATOM 0 HG LEU A 67 3.237 -2.121 2.423 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.308 -0.397 0.590 1.00 1.40 H new ATOM 0 HD12 LEU A 67 1.767 -1.287 0.607 1.00 1.40 H new ATOM 0 HD13 LEU A 67 1.850 0.360 1.276 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.557 0.013 2.604 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.155 0.789 3.378 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.989 -0.556 4.192 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.856 -1.931 5.277 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.197 -2.390 5.469 1.00 0.37 C ATOM 1081 C HIS A 68 -3.149 -1.686 4.564 1.00 0.35 C ATOM 1082 O HIS A 68 -3.189 -0.462 4.675 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.513 -2.328 6.974 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.566 -2.953 7.956 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.568 -2.241 8.589 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.495 -4.238 8.396 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.074 -3.167 9.351 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.423 -4.386 9.253 1.00 1.51 N ATOM 0 H HIS A 68 -0.718 -0.939 5.470 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.314 -3.433 5.173 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.615 -1.277 7.243 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.489 -2.791 7.122 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.177 -5.027 8.116 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.917 -2.926 9.981 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.092 -5.238 9.705 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.879 -2.408 3.696 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.847 -1.895 2.777 1.00 0.38 C ATOM 1098 C LEU A 69 -6.127 -1.722 3.519 1.00 0.41 C ATOM 1099 O LEU A 69 -6.502 -2.597 4.297 1.00 0.56 O ATOM 1100 CB LEU A 69 -5.058 -2.862 1.599 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.922 -2.393 0.416 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.300 -1.224 -0.367 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.458 -3.478 -0.531 1.00 1.14 C ATOM 0 H LEU A 69 -3.786 -3.422 3.633 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.499 -0.946 2.368 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -4.076 -3.129 1.208 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.503 -3.775 1.994 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.812 -2.031 0.930 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.961 -0.943 -1.187 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.165 -0.371 0.298 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.333 -1.528 -0.768 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.050 -3.013 -1.319 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -5.622 -4.018 -0.976 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.083 -4.174 0.029 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.807 -0.572 3.364 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.089 -0.268 3.921 1.00 0.56 C ATOM 1117 C VAL A 70 -8.759 0.461 2.810 1.00 0.55 C ATOM 1118 O VAL A 70 -8.092 0.971 1.910 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.038 0.485 5.218 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.496 1.923 5.181 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -9.406 0.438 5.920 1.00 0.97 C ATOM 0 H VAL A 70 -6.434 0.199 2.810 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.637 -1.158 4.231 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.281 -0.050 5.791 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.516 2.345 6.186 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -6.471 1.916 4.811 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -8.116 2.529 4.520 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -9.352 0.989 6.859 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -10.161 0.890 5.277 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -9.676 -0.599 6.122 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.102 0.531 2.751 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.831 1.017 1.621 1.00 0.84 C ATOM 1133 C LEU A 71 -11.712 2.157 2.002 1.00 0.85 C ATOM 1134 O LEU A 71 -12.292 2.300 3.078 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.642 -0.163 1.060 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.985 -1.131 0.061 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.877 -2.326 -0.314 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.416 -0.363 -1.143 1.00 2.78 C ATOM 0 H LEU A 71 -10.703 0.237 3.521 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.151 1.399 0.860 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.986 -0.754 1.908 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.528 0.250 0.579 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.138 -1.599 0.563 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.350 -2.966 -1.021 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.116 -2.897 0.583 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.798 -1.963 -0.770 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.956 -1.065 -1.838 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.221 0.171 -1.647 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.667 0.350 -0.799 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.737 3.107 1.051 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.356 4.387 1.199 1.00 1.10 C ATOM 1152 C ARG A 72 -13.735 4.340 0.636 1.00 1.35 C ATOM 1153 O ARG A 72 -14.091 4.570 -0.519 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.398 5.379 0.518 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.713 6.868 0.672 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.713 7.752 -0.076 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.090 9.192 -0.003 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.363 10.232 -0.507 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -9.195 10.115 -1.202 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.953 11.461 -0.422 1.00 3.75 N ATOM 0 H ARG A 72 -11.305 2.976 0.136 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.502 4.702 2.232 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.395 5.203 0.908 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.371 5.147 -0.547 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.718 7.065 0.300 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.707 7.131 1.730 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -9.718 7.614 0.347 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.662 7.441 -1.120 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.967 9.420 0.464 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.798 9.193 -1.381 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -8.718 10.950 -1.542 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.878 11.555 -0.002 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -10.469 12.285 -0.778 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.640 3.962 1.556 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.058 4.027 1.382 1.00 1.93 C ATOM 1176 C LEU A 73 -16.527 5.419 1.128 1.00 2.13 C ATOM 1177 O LEU A 73 -15.763 6.357 1.347 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.753 3.522 2.659 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.428 2.038 2.895 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.993 1.556 4.241 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.873 1.131 1.735 1.00 3.14 C ATOM 0 H LEU A 73 -14.369 3.592 2.467 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.307 3.408 0.520 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.428 4.113 3.515 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.831 3.655 2.571 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.342 1.960 2.935 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -16.749 0.503 4.382 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.556 2.142 5.050 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.076 1.681 4.247 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.615 0.097 1.962 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.951 1.215 1.600 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.368 1.438 0.819 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.827 5.528 0.804 1.00 2.32 N ATOM 1194 CA ARG A 74 -18.486 6.797 0.762 1.00 2.55 C ATOM 1195 C ARG A 74 -18.955 7.376 2.052 1.00 2.58 C ATOM 1196 O ARG A 74 -19.335 6.653 2.972 1.00 3.08 O ATOM 1197 CB ARG A 74 -19.649 6.898 -0.241 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.239 6.607 -1.686 1.00 4.01 C ATOM 1199 CD ARG A 74 -20.219 7.064 -2.768 1.00 4.67 C ATOM 1200 NE ARG A 74 -19.665 6.687 -4.099 1.00 5.36 N ATOM 1201 CZ ARG A 74 -18.835 7.433 -4.885 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.762 8.772 -4.628 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -18.153 6.778 -5.869 1.00 6.80 N ATOM 0 H ARG A 74 -18.424 4.735 0.570 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.641 7.397 0.424 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -20.433 6.200 0.053 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -20.077 7.899 -0.188 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.276 7.083 -1.872 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.089 5.532 -1.790 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -21.193 6.598 -2.618 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -20.369 8.142 -2.712 1.00 4.67 H new ATOM 0 HE ARG A 74 -19.935 5.773 -4.462 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -19.315 9.177 -3.873 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.154 9.367 -5.191 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -18.275 5.773 -5.992 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -17.521 7.294 -6.481 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.900 8.697 2.302 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.145 9.285 3.582 1.00 3.22 C ATOM 1219 C GLY A 75 -18.694 10.704 3.606 1.00 3.16 C ATOM 1220 O GLY A 75 -19.250 11.580 4.267 1.00 3.57 O ATOM 0 H GLY A 75 -18.675 9.383 1.582 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.209 9.233 3.814 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -18.622 8.719 4.353 1.00 3.22 H new ATOM 1224 N GLY A 76 -17.622 10.987 2.845 1.00 3.14 N ATOM 1225 CA GLY A 76 -16.965 12.257 2.802 1.00 3.37 C ATOM 1226 C GLY A 76 -15.530 11.935 2.407 1.00 3.48 C ATOM 1227 O GLY A 76 -14.560 12.655 2.762 1.00 3.87 O ATOM 1228 OXT GLY A 76 -15.343 10.886 1.737 1.00 3.70 O ATOM 0 H GLY A 76 -17.192 10.296 2.230 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -17.436 12.922 2.078 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -17.007 12.758 3.769 1.00 3.37 H new TER 1232 GLY A 76