USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 7 THR OG1 : rot 132:sc= 1.61 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.508 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -146:sc= 0.148 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.151 USER MOD Single : A 1 MET CE :methyl -153:sc= 0 (180deg=-0.156) USER MOD Single : A 1 MET N :NH3+ 156:sc= 1.29 (180deg=1.04) USER MOD Single : A 2 GLN : amide:sc= -0.772 K(o=-0.77,f=-3.9!) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 1.26 (180deg=1.22) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0495 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00267 USER MOD Single : A 25 ASN : amide:sc= -0.21 K(o=-0.21,f=-1.9!) USER MOD Single : A 27 LYS NZ :NH3+ -128:sc= 2.9 (180deg=0.0182) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0316) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.02) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.341 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.784 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 62 GLN : amide:sc= -0.0405 K(o=-0.041,f=-3!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 79:sc= 1.24 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=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.057 -4.041 -3.916 1.00 0.78 N ATOM 2 CA MET A 1 12.729 -4.441 -2.529 1.00 0.70 C ATOM 3 C MET A 1 11.310 -4.848 -2.328 1.00 0.62 C ATOM 4 O MET A 1 10.446 -4.393 -3.076 1.00 0.68 O ATOM 5 CB MET A 1 13.102 -3.408 -1.454 1.00 0.75 C ATOM 6 CG MET A 1 12.172 -2.192 -1.476 1.00 0.79 C ATOM 7 SD MET A 1 12.341 -1.209 0.044 1.00 1.10 S ATOM 8 CE MET A 1 10.793 -0.261 0.085 1.00 0.84 C ATOM 0 H1 MET A 1 13.884 -3.411 -3.909 1.00 0.78 H new ATOM 0 H2 MET A 1 13.272 -4.888 -4.480 1.00 0.78 H new ATOM 0 H3 MET A 1 12.246 -3.543 -4.335 1.00 0.78 H new ATOM 0 HA MET A 1 13.367 -5.315 -2.395 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.061 -3.877 -0.471 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.130 -3.080 -1.608 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.402 -1.571 -2.342 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.139 -2.522 -1.586 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.951 0.670 0.630 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.477 -0.036 -0.934 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.021 -0.847 0.584 1.00 0.84 H new ATOM 20 N GLN A 2 11.112 -5.761 -1.359 1.00 0.59 N ATOM 21 CA GLN A 2 9.827 -6.370 -1.201 1.00 0.56 C ATOM 22 C GLN A 2 9.167 -5.971 0.074 1.00 0.50 C ATOM 23 O GLN A 2 9.780 -6.155 1.124 1.00 0.60 O ATOM 24 CB GLN A 2 9.769 -7.905 -1.283 1.00 0.71 C ATOM 25 CG GLN A 2 9.854 -8.462 -2.704 1.00 1.15 C ATOM 26 CD GLN A 2 10.228 -9.938 -2.716 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.392 -10.839 -2.783 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.488 -10.256 -2.318 1.00 1.72 N ATOM 0 H GLN A 2 11.824 -6.072 -0.698 1.00 0.59 H new ATOM 0 HA GLN A 2 9.300 -5.986 -2.074 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.586 -8.320 -0.693 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.840 -8.247 -0.826 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.895 -8.327 -3.204 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.593 -7.896 -3.272 1.00 1.15 H new ATOM 0 HE21 GLN A 2 12.201 -9.530 -2.253 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.721 -11.221 -2.084 1.00 1.72 H new ATOM 37 N ILE A 3 7.955 -5.399 -0.052 1.00 0.44 N ATOM 38 CA ILE A 3 7.027 -5.168 1.011 1.00 0.42 C ATOM 39 C ILE A 3 5.763 -5.954 0.962 1.00 0.40 C ATOM 40 O ILE A 3 5.382 -6.437 -0.104 1.00 0.50 O ATOM 41 CB ILE A 3 6.771 -3.697 1.157 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.196 -3.041 -0.109 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.048 -3.004 1.660 1.00 0.61 C ATOM 44 CD1 ILE A 3 6.240 -1.514 -0.074 1.00 0.72 C ATOM 0 H ILE A 3 7.602 -5.078 -0.954 1.00 0.44 H new ATOM 0 HA ILE A 3 7.515 -5.552 1.907 1.00 0.42 H new ATOM 0 HB ILE A 3 5.985 -3.568 1.901 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.753 -3.393 -0.977 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.163 -3.365 -0.240 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.864 -1.935 1.767 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.332 -3.421 2.626 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.855 -3.164 0.944 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.819 -1.117 -0.998 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.659 -1.153 0.775 1.00 0.72 H new ATOM 0 HD13 ILE A 3 7.273 -1.182 0.026 1.00 0.72 H new ATOM 56 N PHE A 4 5.057 -6.156 2.088 1.00 0.37 N ATOM 57 CA PHE A 4 3.889 -6.974 2.205 1.00 0.38 C ATOM 58 C PHE A 4 2.669 -6.121 2.271 1.00 0.39 C ATOM 59 O PHE A 4 2.593 -5.221 3.106 1.00 0.60 O ATOM 60 CB PHE A 4 3.897 -7.762 3.526 1.00 0.45 C ATOM 61 CG PHE A 4 4.994 -8.769 3.502 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.040 -9.730 2.520 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.079 -8.736 4.345 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.069 -10.625 2.343 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.184 -9.535 4.167 1.00 1.40 C ATOM 66 CZ PHE A 4 7.167 -10.469 3.157 1.00 0.85 C ATOM 0 H PHE A 4 5.318 -5.721 2.973 1.00 0.37 H new ATOM 0 HA PHE A 4 3.886 -7.639 1.341 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.033 -7.081 4.366 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.937 -8.258 3.671 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.206 -9.786 1.836 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.063 -8.054 5.182 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.018 -11.410 1.603 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.048 -9.431 4.807 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.034 -11.093 3.000 1.00 0.85 H new ATOM 76 N VAL A 5 1.650 -6.304 1.411 1.00 0.35 N ATOM 77 CA VAL A 5 0.425 -5.579 1.548 1.00 0.35 C ATOM 78 C VAL A 5 -0.639 -6.437 2.140 1.00 0.35 C ATOM 79 O VAL A 5 -0.904 -7.496 1.573 1.00 0.46 O ATOM 80 CB VAL A 5 -0.093 -4.898 0.317 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.123 -3.807 0.655 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.152 -4.253 -0.314 1.00 0.56 C ATOM 0 H VAL A 5 1.674 -6.952 0.624 1.00 0.35 H new ATOM 0 HA VAL A 5 0.689 -4.764 2.222 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.600 -5.603 -0.342 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.473 -3.339 -0.265 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.968 -4.254 1.178 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.659 -3.054 1.292 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.867 -3.729 -1.226 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.591 -3.545 0.389 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.881 -5.027 -0.553 1.00 0.56 H new ATOM 92 N LYS A 6 -1.236 -5.943 3.239 1.00 0.36 N ATOM 93 CA LYS A 6 -2.326 -6.661 3.824 1.00 0.39 C ATOM 94 C LYS A 6 -3.656 -6.204 3.331 1.00 0.46 C ATOM 95 O LYS A 6 -4.003 -5.031 3.470 1.00 0.53 O ATOM 96 CB LYS A 6 -2.291 -6.519 5.356 1.00 0.54 C ATOM 97 CG LYS A 6 -1.029 -7.054 6.034 1.00 1.22 C ATOM 98 CD LYS A 6 -0.723 -8.544 5.877 1.00 1.37 C ATOM 99 CE LYS A 6 -1.436 -9.414 6.913 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.108 -10.832 6.645 1.00 2.09 N ATOM 0 H LYS A 6 -0.976 -5.076 3.710 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.201 -7.703 3.528 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.400 -5.464 5.609 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.155 -7.038 5.772 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.177 -6.493 5.650 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -1.101 -6.835 7.099 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.016 -8.866 4.878 1.00 1.37 H new ATOM 0 HD3 LYS A 6 0.353 -8.699 5.960 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.123 -9.137 7.920 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.514 -9.258 6.860 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.927 -11.428 6.881 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.873 -10.950 5.639 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.294 -11.116 7.226 1.00 2.09 H new ATOM 114 N THR A 7 -4.455 -7.058 2.668 1.00 0.58 N ATOM 115 CA THR A 7 -5.688 -6.647 2.071 1.00 0.78 C ATOM 116 C THR A 7 -6.814 -6.906 3.012 1.00 0.94 C ATOM 117 O THR A 7 -6.642 -7.568 4.034 1.00 0.99 O ATOM 118 CB THR A 7 -5.989 -7.286 0.747 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.310 -8.668 0.790 1.00 0.90 O ATOM 120 CG2 THR A 7 -4.801 -7.069 -0.206 1.00 0.92 C ATOM 0 H THR A 7 -4.243 -8.048 2.544 1.00 0.58 H new ATOM 0 HA THR A 7 -5.575 -5.582 1.871 1.00 0.78 H new ATOM 0 HB THR A 7 -6.894 -6.793 0.392 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.123 -8.831 0.268 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.017 -7.532 -1.169 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.638 -6.000 -0.346 1.00 0.92 H new ATOM 0 HG23 THR A 7 -3.905 -7.520 0.221 1.00 0.92 H new ATOM 128 N LEU A 8 -8.035 -6.431 2.707 1.00 1.17 N ATOM 129 CA LEU A 8 -9.258 -6.718 3.393 1.00 1.39 C ATOM 130 C LEU A 8 -9.974 -7.974 3.036 1.00 1.44 C ATOM 131 O LEU A 8 -10.942 -8.274 3.734 1.00 1.60 O ATOM 132 CB LEU A 8 -10.278 -5.569 3.326 1.00 1.66 C ATOM 133 CG LEU A 8 -9.794 -4.151 3.673 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.075 -3.307 3.563 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.183 -3.919 5.065 1.00 2.43 C ATOM 0 H LEU A 8 -8.177 -5.798 1.920 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.874 -6.856 4.404 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.687 -5.544 2.316 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.101 -5.814 3.997 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.969 -3.906 3.004 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.846 -2.266 3.792 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.471 -3.377 2.550 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.818 -3.679 4.269 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.889 -2.874 5.164 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.919 -4.163 5.831 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.307 -4.556 5.189 1.00 2.43 H new ATOM 147 N THR A 9 -9.490 -8.701 2.014 1.00 1.41 N ATOM 148 CA THR A 9 -10.058 -9.929 1.549 1.00 1.51 C ATOM 149 C THR A 9 -9.401 -10.989 2.364 1.00 1.37 C ATOM 150 O THR A 9 -9.944 -12.049 2.674 1.00 1.62 O ATOM 151 CB THR A 9 -9.884 -10.102 0.069 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.568 -9.989 -0.452 1.00 1.89 O ATOM 153 CG2 THR A 9 -10.677 -9.070 -0.750 1.00 2.08 C ATOM 0 H THR A 9 -8.664 -8.420 1.487 1.00 1.41 H new ATOM 0 HA THR A 9 -11.140 -9.965 1.679 1.00 1.51 H new ATOM 0 HB THR A 9 -10.234 -11.129 -0.034 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.588 -10.123 -1.423 1.00 1.89 H new ATOM 0 HG21 THR A 9 -10.512 -9.245 -1.813 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.739 -9.167 -0.527 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.342 -8.065 -0.491 1.00 2.08 H new ATOM 161 N GLY A 10 -8.133 -10.713 2.714 1.00 1.18 N ATOM 162 CA GLY A 10 -7.264 -11.542 3.489 1.00 1.22 C ATOM 163 C GLY A 10 -6.094 -11.985 2.681 1.00 0.99 C ATOM 164 O GLY A 10 -5.680 -13.140 2.767 1.00 1.31 O ATOM 0 H GLY A 10 -7.682 -9.843 2.433 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.919 -10.995 4.366 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.812 -12.412 3.851 1.00 1.22 H new ATOM 168 N LYS A 11 -5.547 -11.121 1.806 1.00 0.73 N ATOM 169 CA LYS A 11 -4.423 -11.482 0.998 1.00 0.60 C ATOM 170 C LYS A 11 -3.198 -10.799 1.503 1.00 0.51 C ATOM 171 O LYS A 11 -3.314 -9.661 1.955 1.00 0.63 O ATOM 172 CB LYS A 11 -4.652 -11.093 -0.472 1.00 0.75 C ATOM 173 CG LYS A 11 -3.757 -11.722 -1.541 1.00 0.87 C ATOM 174 CD LYS A 11 -4.315 -11.650 -2.964 1.00 1.04 C ATOM 175 CE LYS A 11 -5.490 -12.600 -3.205 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.925 -12.541 -4.618 1.00 1.40 N ATOM 0 H LYS A 11 -5.884 -10.170 1.658 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.296 -12.563 1.057 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.685 -11.333 -0.721 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.549 -10.011 -0.548 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -2.786 -11.227 -1.520 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.587 -12.768 -1.284 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -4.635 -10.629 -3.169 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -3.519 -11.883 -3.671 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.199 -13.619 -2.951 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -6.321 -12.333 -2.552 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.869 -12.968 -4.709 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.962 -11.549 -4.929 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.250 -13.064 -5.211 1.00 1.40 H new ATOM 190 N THR A 12 -1.985 -11.379 1.469 1.00 0.49 N ATOM 191 CA THR A 12 -0.706 -10.784 1.700 1.00 0.48 C ATOM 192 C THR A 12 -0.031 -10.618 0.383 1.00 0.52 C ATOM 193 O THR A 12 0.357 -11.611 -0.230 1.00 0.72 O ATOM 194 CB THR A 12 0.276 -11.528 2.557 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.341 -11.940 3.768 1.00 0.77 O ATOM 196 CG2 THR A 12 1.452 -10.646 3.008 1.00 0.78 C ATOM 0 H THR A 12 -1.895 -12.372 1.256 1.00 0.49 H new ATOM 0 HA THR A 12 -0.949 -9.870 2.242 1.00 0.48 H new ATOM 0 HB THR A 12 0.622 -12.360 1.943 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.309 -12.426 4.318 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.132 -11.234 3.625 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.985 -10.275 2.133 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.074 -9.803 3.587 1.00 0.78 H new ATOM 204 N ILE A 13 0.242 -9.402 -0.124 1.00 0.48 N ATOM 205 CA ILE A 13 0.669 -9.223 -1.477 1.00 0.55 C ATOM 206 C ILE A 13 2.100 -8.816 -1.381 1.00 0.51 C ATOM 207 O ILE A 13 2.394 -7.791 -0.768 1.00 0.56 O ATOM 208 CB ILE A 13 -0.081 -8.176 -2.247 1.00 0.69 C ATOM 209 CG1 ILE A 13 -1.566 -8.441 -1.948 1.00 1.15 C ATOM 210 CG2 ILE A 13 0.347 -8.303 -3.719 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.489 -7.447 -2.652 1.00 1.55 C ATOM 0 H ILE A 13 0.166 -8.536 0.409 1.00 0.48 H new ATOM 0 HA ILE A 13 0.492 -10.150 -2.022 1.00 0.55 H new ATOM 0 HB ILE A 13 0.123 -7.140 -1.976 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -1.821 -9.454 -2.260 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -1.732 -8.388 -0.872 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.177 -7.557 -4.316 1.00 1.13 H new ATOM 0 HG22 ILE A 13 1.422 -8.143 -3.800 1.00 1.13 H new ATOM 0 HG23 ILE A 13 0.100 -9.299 -4.085 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.526 -7.678 -2.408 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.255 -6.435 -2.321 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.345 -7.518 -3.730 1.00 1.55 H new ATOM 223 N THR A 14 3.045 -9.615 -1.906 1.00 0.55 N ATOM 224 CA THR A 14 4.453 -9.368 -1.919 1.00 0.54 C ATOM 225 C THR A 14 4.826 -8.619 -3.151 1.00 0.55 C ATOM 226 O THR A 14 5.017 -9.166 -4.237 1.00 0.72 O ATOM 227 CB THR A 14 5.303 -10.603 -1.948 1.00 0.67 C ATOM 228 OG1 THR A 14 4.808 -11.568 -1.031 1.00 1.08 O ATOM 229 CG2 THR A 14 6.781 -10.296 -1.649 1.00 1.03 C ATOM 0 H THR A 14 2.806 -10.499 -2.355 1.00 0.55 H new ATOM 0 HA THR A 14 4.638 -8.823 -0.994 1.00 0.54 H new ATOM 0 HB THR A 14 5.250 -11.007 -2.959 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.372 -12.369 -1.062 1.00 1.08 H new ATOM 0 HG21 THR A 14 7.358 -11.220 -1.681 1.00 1.03 H new ATOM 0 HG22 THR A 14 7.167 -9.601 -2.395 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.867 -9.849 -0.659 1.00 1.03 H new ATOM 237 N LEU A 15 4.920 -7.294 -2.940 1.00 0.50 N ATOM 238 CA LEU A 15 5.319 -6.426 -4.004 1.00 0.55 C ATOM 239 C LEU A 15 6.760 -6.052 -4.048 1.00 0.52 C ATOM 240 O LEU A 15 7.273 -5.545 -3.052 1.00 0.58 O ATOM 241 CB LEU A 15 4.475 -5.142 -3.930 1.00 0.69 C ATOM 242 CG LEU A 15 2.985 -5.383 -4.220 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.254 -4.029 -4.241 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.673 -6.191 -5.491 1.00 1.55 C ATOM 0 H LEU A 15 4.724 -6.831 -2.052 1.00 0.50 H new ATOM 0 HA LEU A 15 5.152 -6.999 -4.916 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.580 -4.702 -2.938 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.865 -4.416 -4.643 1.00 0.69 H new ATOM 0 HG LEU A 15 2.623 -6.018 -3.411 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.196 -4.190 -4.446 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.366 -3.540 -3.273 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.682 -3.396 -5.019 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.594 -6.300 -5.597 1.00 1.55 H new ATOM 0 HD22 LEU A 15 3.072 -5.669 -6.361 1.00 1.55 H new ATOM 0 HD23 LEU A 15 3.132 -7.177 -5.417 1.00 1.55 H new ATOM 256 N GLU A 16 7.362 -6.176 -5.246 1.00 0.59 N ATOM 257 CA GLU A 16 8.673 -5.765 -5.640 1.00 0.63 C ATOM 258 C GLU A 16 8.636 -4.356 -6.123 1.00 0.65 C ATOM 259 O GLU A 16 8.009 -3.938 -7.095 1.00 0.81 O ATOM 260 CB GLU A 16 9.222 -6.609 -6.802 1.00 0.76 C ATOM 261 CG GLU A 16 9.186 -8.111 -6.517 1.00 1.41 C ATOM 262 CD GLU A 16 9.902 -8.862 -7.630 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.359 -8.765 -8.763 1.00 1.95 O ATOM 264 OE2 GLU A 16 10.815 -9.650 -7.261 1.00 1.92 O ATOM 0 H GLU A 16 6.869 -6.615 -6.024 1.00 0.59 H new ATOM 0 HA GLU A 16 9.310 -5.884 -4.764 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.642 -6.401 -7.701 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.249 -6.308 -7.009 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.662 -8.321 -5.559 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.153 -8.452 -6.441 1.00 1.41 H new ATOM 271 N VAL A 17 9.247 -3.432 -5.358 1.00 0.61 N ATOM 272 CA VAL A 17 9.184 -2.021 -5.581 1.00 0.63 C ATOM 273 C VAL A 17 10.531 -1.522 -5.187 1.00 0.65 C ATOM 274 O VAL A 17 11.301 -2.194 -4.503 1.00 0.76 O ATOM 275 CB VAL A 17 8.100 -1.287 -4.850 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.718 -1.463 -5.501 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.183 -1.693 -3.367 1.00 0.92 C ATOM 0 H VAL A 17 9.811 -3.682 -4.546 1.00 0.61 H new ATOM 0 HA VAL A 17 8.925 -1.835 -6.623 1.00 0.63 H new ATOM 0 HB VAL A 17 8.251 -0.210 -4.915 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.973 -0.910 -4.929 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.746 -1.084 -6.523 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.454 -2.520 -5.514 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.406 -1.176 -2.804 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.041 -2.770 -3.276 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.161 -1.421 -2.970 1.00 0.92 H new ATOM 287 N GLU A 18 10.894 -0.337 -5.709 1.00 0.68 N ATOM 288 CA GLU A 18 12.052 0.349 -5.227 1.00 0.74 C ATOM 289 C GLU A 18 11.688 1.481 -4.327 1.00 0.71 C ATOM 290 O GLU A 18 10.510 1.829 -4.306 1.00 0.74 O ATOM 291 CB GLU A 18 12.886 0.876 -6.406 1.00 0.88 C ATOM 292 CG GLU A 18 13.330 -0.192 -7.408 1.00 1.16 C ATOM 293 CD GLU A 18 14.286 -1.283 -6.949 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.497 -1.104 -6.650 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.832 -2.458 -6.910 1.00 2.33 O ATOM 0 H GLU A 18 10.392 0.142 -6.457 1.00 0.68 H new ATOM 0 HA GLU A 18 12.640 -0.366 -4.652 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.304 1.631 -6.935 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.772 1.375 -6.012 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.432 -0.680 -7.788 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.795 0.320 -8.250 1.00 1.16 H new ATOM 302 N PRO A 19 12.560 1.995 -3.511 1.00 0.74 N ATOM 303 CA PRO A 19 12.167 2.905 -2.474 1.00 0.74 C ATOM 304 C PRO A 19 11.855 4.276 -2.966 1.00 0.70 C ATOM 305 O PRO A 19 11.203 5.058 -2.276 1.00 0.74 O ATOM 306 CB PRO A 19 13.278 2.903 -1.428 1.00 0.86 C ATOM 307 CG PRO A 19 14.490 2.408 -2.233 1.00 0.95 C ATOM 308 CD PRO A 19 13.784 1.339 -3.081 1.00 0.82 C ATOM 0 HA PRO A 19 11.227 2.567 -2.038 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.445 3.896 -1.012 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.048 2.242 -0.593 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.945 3.193 -2.837 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.276 1.995 -1.601 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.395 1.034 -3.931 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.574 0.441 -2.500 1.00 0.82 H new ATOM 316 N SER A 20 12.238 4.486 -4.238 1.00 0.70 N ATOM 317 CA SER A 20 11.996 5.669 -5.003 1.00 0.74 C ATOM 318 C SER A 20 10.657 5.611 -5.655 1.00 0.71 C ATOM 319 O SER A 20 10.212 6.642 -6.158 1.00 0.80 O ATOM 320 CB SER A 20 13.140 5.638 -6.030 1.00 0.89 C ATOM 321 OG SER A 20 13.222 4.420 -6.756 1.00 1.45 O ATOM 0 H SER A 20 12.751 3.781 -4.767 1.00 0.70 H new ATOM 0 HA SER A 20 11.981 6.586 -4.414 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.009 6.461 -6.732 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.085 5.807 -5.514 1.00 0.89 H new ATOM 0 HG SER A 20 13.967 4.467 -7.391 1.00 1.45 H new ATOM 327 N ASP A 21 9.944 4.474 -5.564 1.00 0.70 N ATOM 328 CA ASP A 21 8.591 4.344 -6.012 1.00 0.73 C ATOM 329 C ASP A 21 7.684 4.994 -5.023 1.00 0.64 C ATOM 330 O ASP A 21 7.960 5.141 -3.834 1.00 0.66 O ATOM 331 CB ASP A 21 8.156 2.915 -6.380 1.00 0.87 C ATOM 332 CG ASP A 21 8.917 2.467 -7.619 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.762 3.260 -8.585 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.586 1.404 -7.722 1.00 1.69 O ATOM 0 H ASP A 21 10.322 3.615 -5.165 1.00 0.70 H new ATOM 0 HA ASP A 21 8.521 4.865 -6.967 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.355 2.236 -5.551 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.083 2.885 -6.567 1.00 0.87 H new ATOM 339 N THR A 22 6.557 5.514 -5.540 1.00 0.63 N ATOM 340 CA THR A 22 5.552 6.189 -4.779 1.00 0.58 C ATOM 341 C THR A 22 4.547 5.193 -4.313 1.00 0.53 C ATOM 342 O THR A 22 4.499 4.019 -4.677 1.00 0.58 O ATOM 343 CB THR A 22 4.923 7.429 -5.339 1.00 0.63 C ATOM 344 OG1 THR A 22 4.190 7.116 -6.515 1.00 0.70 O ATOM 345 CG2 THR A 22 6.013 8.463 -5.666 1.00 0.75 C ATOM 0 H THR A 22 6.336 5.461 -6.534 1.00 0.63 H new ATOM 0 HA THR A 22 6.101 6.629 -3.947 1.00 0.58 H new ATOM 0 HB THR A 22 4.242 7.846 -4.597 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.781 7.932 -6.873 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.551 9.363 -6.073 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.560 8.715 -4.757 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.702 8.045 -6.400 1.00 0.75 H new ATOM 353 N ILE A 23 3.742 5.699 -3.361 1.00 0.51 N ATOM 354 CA ILE A 23 2.678 4.998 -2.712 1.00 0.48 C ATOM 355 C ILE A 23 1.624 4.638 -3.701 1.00 0.48 C ATOM 356 O ILE A 23 1.037 3.558 -3.710 1.00 0.51 O ATOM 357 CB ILE A 23 2.039 5.834 -1.643 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.018 6.278 -0.544 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.879 5.143 -0.907 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.950 5.207 0.021 1.00 0.73 C ATOM 0 H ILE A 23 3.841 6.657 -3.025 1.00 0.51 H new ATOM 0 HA ILE A 23 3.110 4.104 -2.262 1.00 0.48 H new ATOM 0 HB ILE A 23 1.672 6.687 -2.214 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.631 7.087 -0.942 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.438 6.693 0.280 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.475 5.817 -0.152 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.096 4.887 -1.621 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.243 4.235 -0.426 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.589 5.648 0.787 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.358 4.404 0.460 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.569 4.804 -0.780 1.00 0.73 H new ATOM 372 N GLU A 24 1.402 5.554 -4.661 1.00 0.50 N ATOM 373 CA GLU A 24 0.701 5.226 -5.864 1.00 0.53 C ATOM 374 C GLU A 24 1.116 4.078 -6.719 1.00 0.50 C ATOM 375 O GLU A 24 0.268 3.318 -7.185 1.00 0.55 O ATOM 376 CB GLU A 24 0.731 6.477 -6.757 1.00 0.64 C ATOM 377 CG GLU A 24 -0.182 6.423 -7.983 1.00 0.95 C ATOM 378 CD GLU A 24 -0.176 7.770 -8.691 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.768 8.073 -9.470 1.00 1.62 O ATOM 380 OE2 GLU A 24 -1.132 8.567 -8.495 1.00 1.56 O ATOM 0 H GLU A 24 1.709 6.525 -4.604 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.263 4.892 -5.480 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.452 7.341 -6.154 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.755 6.640 -7.093 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.155 5.642 -8.665 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.197 6.165 -7.681 1.00 0.95 H new ATOM 387 N ASN A 25 2.444 3.954 -6.892 1.00 0.51 N ATOM 388 CA ASN A 25 3.059 2.848 -7.558 1.00 0.52 C ATOM 389 C ASN A 25 2.836 1.492 -6.984 1.00 0.47 C ATOM 390 O ASN A 25 2.776 0.517 -7.732 1.00 0.53 O ATOM 391 CB ASN A 25 4.541 3.159 -7.833 1.00 0.64 C ATOM 392 CG ASN A 25 4.739 4.418 -8.665 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.753 4.897 -9.224 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.041 4.780 -8.805 1.00 1.57 N ATOM 0 H ASN A 25 3.113 4.647 -6.557 1.00 0.51 H new ATOM 0 HA ASN A 25 2.521 2.757 -8.502 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.065 3.271 -6.884 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.994 2.313 -8.350 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.294 5.538 -9.439 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.765 4.294 -8.276 1.00 1.57 H new ATOM 401 N VAL A 26 2.595 1.385 -5.666 1.00 0.45 N ATOM 402 CA VAL A 26 2.151 0.223 -4.962 1.00 0.44 C ATOM 403 C VAL A 26 0.727 -0.139 -5.211 1.00 0.40 C ATOM 404 O VAL A 26 0.418 -1.264 -5.600 1.00 0.44 O ATOM 405 CB VAL A 26 2.309 0.529 -3.501 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.008 -0.683 -2.604 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.766 0.862 -3.135 1.00 0.62 C ATOM 0 H VAL A 26 2.722 2.181 -5.041 1.00 0.45 H new ATOM 0 HA VAL A 26 2.743 -0.625 -5.306 1.00 0.44 H new ATOM 0 HB VAL A 26 1.619 1.357 -3.339 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.138 -0.403 -1.559 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.981 -1.010 -2.767 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.691 -1.496 -2.850 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.833 1.077 -2.068 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.405 0.012 -3.375 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.093 1.733 -3.702 1.00 0.62 H new ATOM 417 N LYS A 27 -0.124 0.899 -5.124 1.00 0.40 N ATOM 418 CA LYS A 27 -1.496 0.738 -5.494 1.00 0.41 C ATOM 419 C LYS A 27 -1.661 0.334 -6.918 1.00 0.38 C ATOM 420 O LYS A 27 -2.612 -0.375 -7.241 1.00 0.42 O ATOM 421 CB LYS A 27 -2.104 2.143 -5.341 1.00 0.51 C ATOM 422 CG LYS A 27 -2.024 2.660 -3.903 1.00 0.76 C ATOM 423 CD LYS A 27 -2.876 3.930 -3.956 1.00 0.82 C ATOM 424 CE LYS A 27 -2.889 4.638 -2.599 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.095 5.482 -2.759 1.00 1.11 N ATOM 0 H LYS A 27 0.131 1.833 -4.804 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.960 -0.035 -4.882 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.583 2.835 -6.003 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.146 2.121 -5.659 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.419 1.937 -3.190 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -0.997 2.873 -3.605 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.484 4.604 -4.718 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.895 3.677 -4.248 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.976 3.940 -1.766 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.988 5.227 -2.428 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.860 6.470 -2.533 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.433 5.422 -3.741 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.840 5.148 -2.115 1.00 1.11 H new ATOM 439 N ALA A 28 -0.807 0.661 -7.905 1.00 0.39 N ATOM 440 CA ALA A 28 -1.029 0.248 -9.256 1.00 0.39 C ATOM 441 C ALA A 28 -0.910 -1.207 -9.554 1.00 0.36 C ATOM 442 O ALA A 28 -1.553 -1.769 -10.439 1.00 0.42 O ATOM 443 CB ALA A 28 -0.103 1.139 -10.102 1.00 0.51 C ATOM 0 H ALA A 28 0.039 1.213 -7.766 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.082 0.385 -9.501 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.215 0.883 -11.156 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.369 2.185 -9.953 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.932 0.981 -9.798 1.00 0.51 H new ATOM 449 N LYS A 29 -0.114 -1.894 -8.714 1.00 0.39 N ATOM 450 CA LYS A 29 0.176 -3.293 -8.750 1.00 0.43 C ATOM 451 C LYS A 29 -0.982 -4.056 -8.205 1.00 0.44 C ATOM 452 O LYS A 29 -1.420 -5.065 -8.757 1.00 0.54 O ATOM 453 CB LYS A 29 1.386 -3.767 -7.927 1.00 0.54 C ATOM 454 CG LYS A 29 2.537 -2.832 -8.303 1.00 0.65 C ATOM 455 CD LYS A 29 3.001 -2.747 -9.760 1.00 1.08 C ATOM 456 CE LYS A 29 4.099 -1.690 -9.898 1.00 1.24 C ATOM 457 NZ LYS A 29 4.243 -1.392 -11.341 1.00 1.44 N ATOM 0 H LYS A 29 0.367 -1.428 -7.945 1.00 0.39 H new ATOM 0 HA LYS A 29 0.396 -3.473 -9.802 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.176 -3.718 -6.859 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.633 -4.804 -8.156 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.254 -1.826 -7.992 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.400 -3.120 -7.703 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.375 -3.717 -10.089 1.00 1.08 H new ATOM 0 HD3 LYS A 29 2.159 -2.495 -10.405 1.00 1.08 H new ATOM 0 HE2 LYS A 29 3.837 -0.789 -9.344 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.039 -2.056 -9.485 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 4.984 -0.674 -11.475 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.506 -2.260 -11.850 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 3.341 -1.032 -11.713 1.00 1.44 H new ATOM 471 N ILE A 30 -1.643 -3.459 -7.198 1.00 0.41 N ATOM 472 CA ILE A 30 -2.847 -3.924 -6.582 1.00 0.44 C ATOM 473 C ILE A 30 -3.979 -3.736 -7.533 1.00 0.45 C ATOM 474 O ILE A 30 -4.921 -4.520 -7.636 1.00 0.56 O ATOM 475 CB ILE A 30 -3.035 -3.341 -5.213 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.784 -3.763 -4.425 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.390 -3.787 -4.635 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.615 -2.993 -3.117 1.00 1.32 C ATOM 0 H ILE A 30 -1.311 -2.588 -6.785 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.792 -4.994 -6.383 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.102 -2.253 -5.185 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.841 -4.830 -4.208 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.901 -3.611 -5.046 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.520 -3.360 -3.641 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.194 -3.443 -5.285 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.417 -4.875 -4.569 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.715 -3.336 -2.607 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.528 -1.928 -3.331 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.482 -3.165 -2.479 1.00 1.32 H new ATOM 490 N GLN A 31 -3.987 -2.698 -8.388 1.00 0.41 N ATOM 491 CA GLN A 31 -4.952 -2.505 -9.425 1.00 0.48 C ATOM 492 C GLN A 31 -4.908 -3.600 -10.436 1.00 0.52 C ATOM 493 O GLN A 31 -5.950 -4.069 -10.892 1.00 0.66 O ATOM 494 CB GLN A 31 -4.871 -1.088 -10.018 1.00 0.52 C ATOM 495 CG GLN A 31 -6.030 -0.772 -10.965 1.00 0.70 C ATOM 496 CD GLN A 31 -5.823 0.510 -11.759 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.829 1.207 -11.558 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.781 0.837 -12.667 1.00 1.43 N ATOM 0 H GLN A 31 -3.286 -1.958 -8.354 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.945 -2.573 -8.981 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.862 -0.360 -9.207 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.929 -0.978 -10.555 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.162 -1.603 -11.658 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.951 -0.689 -10.387 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.588 0.227 -12.799 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.693 1.692 -13.216 1.00 1.43 H new ATOM 507 N ASP A 32 -3.688 -3.968 -10.865 1.00 0.50 N ATOM 508 CA ASP A 32 -3.421 -5.144 -11.635 1.00 0.60 C ATOM 509 C ASP A 32 -3.977 -6.420 -11.102 1.00 0.65 C ATOM 510 O ASP A 32 -4.913 -6.979 -11.671 1.00 0.81 O ATOM 511 CB ASP A 32 -1.915 -5.272 -11.924 1.00 0.67 C ATOM 512 CG ASP A 32 -1.351 -4.247 -12.897 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.094 -3.485 -13.573 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.100 -4.322 -13.035 1.00 1.55 O ATOM 0 H ASP A 32 -2.850 -3.422 -10.667 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.971 -4.990 -12.564 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.373 -5.191 -10.982 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.721 -6.269 -12.319 1.00 0.67 H new ATOM 519 N LYS A 33 -3.534 -6.785 -9.886 1.00 0.62 N ATOM 520 CA LYS A 33 -3.803 -7.997 -9.177 1.00 0.73 C ATOM 521 C LYS A 33 -5.246 -8.112 -8.822 1.00 0.69 C ATOM 522 O LYS A 33 -5.940 -9.053 -9.203 1.00 0.83 O ATOM 523 CB LYS A 33 -2.828 -8.233 -8.011 1.00 0.85 C ATOM 524 CG LYS A 33 -1.357 -8.343 -8.421 1.00 1.31 C ATOM 525 CD LYS A 33 -0.333 -8.439 -7.288 1.00 1.71 C ATOM 526 CE LYS A 33 1.081 -8.495 -7.865 1.00 2.26 C ATOM 527 NZ LYS A 33 1.379 -9.803 -8.490 1.00 2.62 N ATOM 0 H LYS A 33 -2.927 -6.167 -9.348 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.606 -8.830 -9.852 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.932 -7.416 -7.297 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.116 -9.148 -7.493 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.246 -9.222 -9.056 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.108 -7.475 -9.032 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.430 -7.579 -6.625 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.525 -9.328 -6.687 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.201 -7.705 -8.606 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.803 -8.300 -7.072 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.378 -9.831 -8.776 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.193 -10.565 -7.807 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.775 -9.933 -9.327 1.00 2.62 H new ATOM 541 N GLU A 34 -5.757 -7.176 -8.003 1.00 0.63 N ATOM 542 CA GLU A 34 -6.966 -7.344 -7.258 1.00 0.67 C ATOM 543 C GLU A 34 -8.061 -6.547 -7.880 1.00 0.69 C ATOM 544 O GLU A 34 -9.206 -6.997 -7.857 1.00 0.95 O ATOM 545 CB GLU A 34 -6.849 -6.952 -5.776 1.00 0.73 C ATOM 546 CG GLU A 34 -5.898 -7.865 -5.000 1.00 0.83 C ATOM 547 CD GLU A 34 -6.668 -9.139 -4.681 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.742 -10.108 -5.483 1.00 1.48 O ATOM 549 OE2 GLU A 34 -7.229 -9.221 -3.556 1.00 1.37 O ATOM 0 H GLU A 34 -5.313 -6.270 -7.854 1.00 0.63 H new ATOM 0 HA GLU A 34 -7.186 -8.411 -7.288 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.499 -5.922 -5.703 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.836 -6.986 -5.316 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -5.010 -8.089 -5.591 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.558 -7.380 -4.085 1.00 0.83 H new ATOM 556 N GLY A 35 -7.883 -5.324 -8.412 1.00 0.63 N ATOM 557 CA GLY A 35 -8.864 -4.667 -9.219 1.00 0.68 C ATOM 558 C GLY A 35 -9.235 -3.305 -8.737 1.00 0.76 C ATOM 559 O GLY A 35 -9.827 -2.474 -9.423 1.00 1.12 O ATOM 0 H GLY A 35 -7.033 -4.777 -8.277 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.488 -4.590 -10.239 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.761 -5.285 -9.256 1.00 0.68 H new ATOM 563 N ILE A 36 -8.795 -2.969 -7.511 1.00 0.70 N ATOM 564 CA ILE A 36 -9.118 -1.771 -6.802 1.00 0.76 C ATOM 565 C ILE A 36 -8.508 -0.616 -7.520 1.00 0.71 C ATOM 566 O ILE A 36 -7.334 -0.733 -7.869 1.00 0.73 O ATOM 567 CB ILE A 36 -8.554 -1.854 -5.415 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.752 -3.213 -4.723 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.257 -0.770 -4.581 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.151 -3.362 -3.327 1.00 1.16 C ATOM 0 H ILE A 36 -8.171 -3.577 -6.980 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.199 -1.644 -6.745 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.475 -1.716 -5.491 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.822 -3.409 -4.656 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.326 -3.986 -5.362 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.877 -0.793 -3.560 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.062 0.209 -5.019 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.331 -0.957 -4.573 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.358 -4.362 -2.947 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.073 -3.208 -3.377 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.593 -2.622 -2.660 1.00 1.16 H new ATOM 582 N PRO A 37 -9.238 0.383 -7.916 1.00 0.75 N ATOM 583 CA PRO A 37 -8.601 1.544 -8.467 1.00 0.79 C ATOM 584 C PRO A 37 -7.954 2.325 -7.374 1.00 0.75 C ATOM 585 O PRO A 37 -8.547 2.380 -6.299 1.00 0.75 O ATOM 586 CB PRO A 37 -9.800 2.293 -9.042 1.00 0.95 C ATOM 587 CG PRO A 37 -11.076 1.899 -8.281 1.00 1.02 C ATOM 588 CD PRO A 37 -10.684 0.494 -7.799 1.00 0.85 C ATOM 0 HA PRO A 37 -7.817 1.342 -9.197 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.638 3.368 -8.967 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.911 2.061 -10.101 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.293 2.576 -7.455 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.956 1.887 -8.924 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.999 0.340 -6.767 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.178 -0.270 -8.400 1.00 0.85 H new ATOM 596 N PRO A 38 -6.836 2.962 -7.558 1.00 0.81 N ATOM 597 CA PRO A 38 -6.004 3.576 -6.564 1.00 0.85 C ATOM 598 C PRO A 38 -6.592 4.747 -5.853 1.00 0.89 C ATOM 599 O PRO A 38 -5.882 5.220 -4.968 1.00 0.99 O ATOM 600 CB PRO A 38 -4.793 4.122 -7.315 1.00 1.01 C ATOM 601 CG PRO A 38 -5.272 4.311 -8.763 1.00 1.25 C ATOM 602 CD PRO A 38 -6.233 3.117 -8.873 1.00 0.98 C ATOM 0 HA PRO A 38 -5.811 2.814 -5.809 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.455 5.065 -6.885 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.953 3.429 -7.265 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.773 5.267 -8.917 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.456 4.259 -9.484 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.994 3.298 -9.632 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.699 2.213 -9.166 1.00 0.98 H new ATOM 610 N ASP A 39 -7.827 5.190 -6.147 1.00 0.96 N ATOM 611 CA ASP A 39 -8.488 6.169 -5.341 1.00 1.11 C ATOM 612 C ASP A 39 -9.324 5.569 -4.264 1.00 1.00 C ATOM 613 O ASP A 39 -9.584 6.270 -3.288 1.00 1.14 O ATOM 614 CB ASP A 39 -9.372 7.105 -6.183 1.00 1.39 C ATOM 615 CG ASP A 39 -8.525 8.023 -7.052 1.00 1.73 C ATOM 616 OD1 ASP A 39 -7.688 8.850 -6.602 1.00 2.25 O ATOM 617 OD2 ASP A 39 -8.640 7.936 -8.304 1.00 2.23 O ATOM 0 H ASP A 39 -8.371 4.868 -6.948 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.684 6.741 -4.878 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.036 6.514 -6.813 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.004 7.702 -5.526 1.00 1.39 H new ATOM 622 N GLN A 40 -9.641 4.261 -4.267 1.00 0.87 N ATOM 623 CA GLN A 40 -10.419 3.627 -3.247 1.00 0.84 C ATOM 624 C GLN A 40 -9.569 3.144 -2.123 1.00 0.67 C ATOM 625 O GLN A 40 -9.985 3.141 -0.966 1.00 0.80 O ATOM 626 CB GLN A 40 -11.311 2.508 -3.808 1.00 0.95 C ATOM 627 CG GLN A 40 -12.352 3.015 -4.808 1.00 1.32 C ATOM 628 CD GLN A 40 -13.119 1.825 -5.369 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.049 0.646 -5.024 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.931 2.201 -6.392 1.00 2.02 N ATOM 0 H GLN A 40 -9.345 3.623 -5.005 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.086 4.388 -2.843 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.684 1.760 -4.293 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.821 2.010 -2.983 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.037 3.708 -4.320 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.864 3.563 -5.614 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.981 3.181 -6.669 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.490 1.503 -6.882 1.00 2.02 H new ATOM 639 N GLN A 41 -8.451 2.487 -2.484 1.00 0.56 N ATOM 640 CA GLN A 41 -7.510 1.864 -1.606 1.00 0.51 C ATOM 641 C GLN A 41 -6.592 2.872 -1.007 1.00 0.49 C ATOM 642 O GLN A 41 -5.967 3.727 -1.633 1.00 0.65 O ATOM 643 CB GLN A 41 -6.726 0.731 -2.290 1.00 0.67 C ATOM 644 CG GLN A 41 -6.044 1.230 -3.564 1.00 0.69 C ATOM 645 CD GLN A 41 -5.181 0.218 -4.304 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.338 -0.453 -3.711 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.347 0.086 -5.648 1.00 0.61 N ATOM 0 H GLN A 41 -8.187 2.385 -3.464 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.083 1.403 -0.802 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.978 0.335 -1.603 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -7.402 -0.089 -2.532 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.814 1.588 -4.247 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -5.422 2.087 -3.307 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.048 0.646 -6.133 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.770 -0.573 -6.171 1.00 0.61 H new ATOM 656 N ARG A 42 -6.488 2.883 0.334 1.00 0.47 N ATOM 657 CA ARG A 42 -5.540 3.651 1.078 1.00 0.55 C ATOM 658 C ARG A 42 -4.602 2.698 1.736 1.00 0.46 C ATOM 659 O ARG A 42 -5.001 1.594 2.105 1.00 0.52 O ATOM 660 CB ARG A 42 -6.111 4.663 2.087 1.00 0.73 C ATOM 661 CG ARG A 42 -6.924 5.715 1.330 1.00 1.04 C ATOM 662 CD ARG A 42 -7.674 6.732 2.192 1.00 1.28 C ATOM 663 NE ARG A 42 -8.310 7.719 1.274 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.370 8.488 1.658 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.886 8.457 2.921 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.965 9.384 0.818 1.00 2.78 N ATOM 0 H ARG A 42 -7.099 2.325 0.931 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.036 4.298 0.360 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -6.741 4.153 2.816 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.302 5.139 2.642 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.250 6.258 0.667 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.648 5.200 0.698 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.428 6.235 2.802 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.989 7.232 2.877 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.941 7.823 0.329 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.478 7.841 3.624 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.680 9.050 3.162 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.619 9.497 -0.135 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.756 9.941 1.143 1.00 2.78 H new ATOM 680 N LEU A 43 -3.373 3.206 1.935 1.00 0.46 N ATOM 681 CA LEU A 43 -2.380 2.436 2.618 1.00 0.42 C ATOM 682 C LEU A 43 -2.000 3.057 3.918 1.00 0.43 C ATOM 683 O LEU A 43 -1.606 4.221 3.936 1.00 0.55 O ATOM 684 CB LEU A 43 -1.084 2.230 1.815 1.00 0.55 C ATOM 685 CG LEU A 43 -1.150 1.562 0.431 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.215 1.467 -0.270 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.746 0.149 0.537 1.00 1.12 C ATOM 0 H LEU A 43 -3.070 4.131 1.630 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.856 1.467 2.768 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.622 3.208 1.684 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.408 1.638 2.432 1.00 0.55 H new ATOM 0 HG LEU A 43 -1.790 2.206 -0.173 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.093 0.985 -1.240 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.622 2.468 -0.410 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.899 0.880 0.343 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.784 -0.305 -0.453 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.124 -0.460 1.192 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.754 0.209 0.947 1.00 1.12 H new ATOM 699 N ILE A 44 -2.203 2.302 5.012 1.00 0.42 N ATOM 700 CA ILE A 44 -1.816 2.701 6.329 1.00 0.46 C ATOM 701 C ILE A 44 -0.614 2.009 6.874 1.00 0.42 C ATOM 702 O ILE A 44 -0.420 0.806 6.700 1.00 0.53 O ATOM 703 CB ILE A 44 -2.976 2.754 7.279 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.052 3.758 6.831 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.489 3.040 8.709 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.422 3.727 7.506 1.00 1.27 C ATOM 0 H ILE A 44 -2.650 1.386 4.979 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.472 3.729 6.216 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.452 1.774 7.272 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.643 4.760 6.963 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.209 3.617 5.762 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.344 3.075 9.384 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.808 2.250 9.026 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.969 3.998 8.732 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.059 4.498 7.072 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.881 2.750 7.354 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.306 3.911 8.574 1.00 1.27 H new ATOM 718 N PHE A 45 0.352 2.749 7.443 1.00 0.42 N ATOM 719 CA PHE A 45 1.464 2.128 8.096 1.00 0.46 C ATOM 720 C PHE A 45 1.977 2.932 9.240 1.00 0.68 C ATOM 721 O PHE A 45 2.136 4.144 9.104 1.00 1.50 O ATOM 722 CB PHE A 45 2.563 1.939 7.038 1.00 0.56 C ATOM 723 CG PHE A 45 3.849 1.334 7.487 1.00 0.64 C ATOM 724 CD1 PHE A 45 3.862 0.023 7.901 1.00 1.19 C ATOM 725 CD2 PHE A 45 4.965 2.123 7.637 1.00 1.08 C ATOM 726 CE1 PHE A 45 5.021 -0.529 8.393 1.00 1.33 C ATOM 727 CE2 PHE A 45 6.091 1.555 8.187 1.00 1.20 C ATOM 728 CZ PHE A 45 6.153 0.233 8.562 1.00 1.02 C ATOM 0 H PHE A 45 0.366 3.769 7.452 1.00 0.42 H new ATOM 0 HA PHE A 45 1.147 1.174 8.518 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.159 1.317 6.239 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.783 2.914 6.603 1.00 0.56 H new ATOM 0 HD1 PHE A 45 2.963 -0.572 7.840 1.00 1.19 H new ATOM 0 HD2 PHE A 45 4.958 3.159 7.332 1.00 1.08 H new ATOM 0 HE1 PHE A 45 5.043 -1.578 8.651 1.00 1.33 H new ATOM 0 HE2 PHE A 45 6.964 2.174 8.331 1.00 1.20 H new ATOM 0 HZ PHE A 45 7.057 -0.191 8.974 1.00 1.02 H new ATOM 738 N ALA A 46 2.103 2.371 10.457 1.00 0.81 N ATOM 739 CA ALA A 46 2.501 3.095 11.624 1.00 0.96 C ATOM 740 C ALA A 46 1.517 4.086 12.141 1.00 0.97 C ATOM 741 O ALA A 46 1.878 5.019 12.857 1.00 1.21 O ATOM 742 CB ALA A 46 3.862 3.792 11.459 1.00 1.20 C ATOM 0 H ALA A 46 1.922 1.383 10.634 1.00 0.81 H new ATOM 0 HA ALA A 46 2.571 2.303 12.369 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.111 4.325 12.376 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.630 3.046 11.253 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.811 4.499 10.631 1.00 1.20 H new ATOM 748 N GLY A 47 0.246 3.870 11.756 1.00 0.99 N ATOM 749 CA GLY A 47 -0.948 4.637 11.927 1.00 1.10 C ATOM 750 C GLY A 47 -1.010 5.845 11.057 1.00 1.03 C ATOM 751 O GLY A 47 -1.939 6.640 11.197 1.00 1.30 O ATOM 0 H GLY A 47 0.030 3.016 11.242 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.810 4.004 11.717 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -1.025 4.946 12.969 1.00 1.10 H new ATOM 755 N LYS A 48 -0.060 5.980 10.114 1.00 0.98 N ATOM 756 CA LYS A 48 -0.078 7.109 9.237 1.00 1.05 C ATOM 757 C LYS A 48 -0.646 6.641 7.942 1.00 0.84 C ATOM 758 O LYS A 48 -0.232 5.631 7.376 1.00 0.81 O ATOM 759 CB LYS A 48 1.316 7.693 8.950 1.00 1.42 C ATOM 760 CG LYS A 48 2.054 8.142 10.212 1.00 1.61 C ATOM 761 CD LYS A 48 3.012 9.309 9.969 1.00 1.87 C ATOM 762 CE LYS A 48 3.609 9.767 11.301 1.00 2.22 C ATOM 763 NZ LYS A 48 4.698 10.752 11.109 1.00 2.55 N ATOM 0 H LYS A 48 0.705 5.323 9.960 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.661 7.895 9.717 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.917 6.945 8.433 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.215 8.543 8.275 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.324 8.431 10.968 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.614 7.299 10.616 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.807 9.005 9.288 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.483 10.134 9.493 1.00 1.87 H new ATOM 0 HE2 LYS A 48 2.826 10.208 11.917 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.993 8.903 11.843 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.076 11.037 12.035 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.458 10.324 10.542 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.327 11.588 10.614 1.00 2.55 H new ATOM 777 N GLN A 49 -1.659 7.353 7.413 1.00 0.84 N ATOM 778 CA GLN A 49 -2.237 7.224 6.113 1.00 0.80 C ATOM 779 C GLN A 49 -1.389 7.767 5.016 1.00 0.72 C ATOM 780 O GLN A 49 -1.199 8.976 4.887 1.00 0.83 O ATOM 781 CB GLN A 49 -3.602 7.914 6.277 1.00 1.03 C ATOM 782 CG GLN A 49 -4.556 7.543 5.139 1.00 1.67 C ATOM 783 CD GLN A 49 -5.856 8.281 5.423 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.520 8.117 6.446 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.218 9.155 4.446 1.00 2.48 N ATOM 0 H GLN A 49 -2.115 8.090 7.952 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.337 6.187 5.792 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.044 7.628 7.232 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.464 8.995 6.301 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.144 7.836 4.173 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.719 6.466 5.102 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.637 9.259 3.614 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.070 9.706 4.545 1.00 2.48 H new ATOM 794 N LEU A 50 -0.861 6.894 4.139 1.00 0.69 N ATOM 795 CA LEU A 50 0.224 7.344 3.323 1.00 0.66 C ATOM 796 C LEU A 50 -0.184 8.097 2.103 1.00 0.72 C ATOM 797 O LEU A 50 -0.948 7.645 1.253 1.00 0.90 O ATOM 798 CB LEU A 50 1.180 6.177 3.023 1.00 0.65 C ATOM 799 CG LEU A 50 1.464 5.141 4.124 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.981 3.828 3.512 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.454 5.816 5.088 1.00 0.74 C ATOM 0 H LEU A 50 -1.163 5.930 3.998 1.00 0.69 H new ATOM 0 HA LEU A 50 0.764 8.091 3.905 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.783 5.640 2.161 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.136 6.605 2.720 1.00 0.65 H new ATOM 0 HG LEU A 50 0.568 4.850 4.672 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.176 3.108 4.307 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.231 3.424 2.832 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.903 4.021 2.963 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.698 5.129 5.898 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.364 6.080 4.549 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.002 6.718 5.501 1.00 0.74 H new ATOM 813 N GLU A 51 0.304 9.334 1.900 1.00 0.70 N ATOM 814 CA GLU A 51 -0.037 10.151 0.777 1.00 0.76 C ATOM 815 C GLU A 51 0.665 9.684 -0.451 1.00 0.77 C ATOM 816 O GLU A 51 1.872 9.475 -0.550 1.00 1.23 O ATOM 817 CB GLU A 51 0.236 11.643 1.036 1.00 0.88 C ATOM 818 CG GLU A 51 -0.560 12.202 2.218 1.00 1.35 C ATOM 819 CD GLU A 51 -0.591 13.722 2.294 1.00 1.46 C ATOM 820 OE1 GLU A 51 -1.321 14.410 1.531 1.00 1.94 O ATOM 821 OE2 GLU A 51 0.139 14.339 3.113 1.00 1.89 O ATOM 0 H GLU A 51 0.960 9.781 2.541 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.111 10.048 0.621 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.300 11.784 1.223 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.009 12.212 0.139 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.584 11.833 2.158 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.135 11.813 3.143 1.00 1.35 H new ATOM 828 N ASP A 52 -0.205 9.665 -1.476 1.00 0.66 N ATOM 829 CA ASP A 52 0.044 9.052 -2.744 1.00 0.65 C ATOM 830 C ASP A 52 1.165 9.629 -3.538 1.00 0.60 C ATOM 831 O ASP A 52 1.993 8.883 -4.059 1.00 0.62 O ATOM 832 CB ASP A 52 -1.234 9.089 -3.599 1.00 0.81 C ATOM 833 CG ASP A 52 -2.554 9.095 -2.842 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.926 10.169 -2.300 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.323 8.100 -2.930 1.00 1.56 O ATOM 0 H ASP A 52 -1.127 10.098 -1.418 1.00 0.66 H new ATOM 0 HA ASP A 52 0.350 8.035 -2.499 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.198 9.977 -4.230 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.225 8.225 -4.264 1.00 0.81 H new ATOM 840 N GLY A 53 1.292 10.962 -3.661 1.00 0.68 N ATOM 841 CA GLY A 53 2.442 11.655 -4.154 1.00 0.73 C ATOM 842 C GLY A 53 3.615 11.807 -3.249 1.00 0.72 C ATOM 843 O GLY A 53 4.338 12.793 -3.383 1.00 0.97 O ATOM 0 H GLY A 53 0.540 11.598 -3.398 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.780 11.141 -5.053 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.125 12.653 -4.458 1.00 0.73 H new ATOM 847 N ARG A 54 3.823 10.848 -2.329 1.00 0.64 N ATOM 848 CA ARG A 54 5.082 10.715 -1.663 1.00 0.63 C ATOM 849 C ARG A 54 5.692 9.376 -1.899 1.00 0.59 C ATOM 850 O ARG A 54 5.056 8.373 -2.217 1.00 0.62 O ATOM 851 CB ARG A 54 4.960 10.841 -0.135 1.00 0.69 C ATOM 852 CG ARG A 54 4.763 12.291 0.311 1.00 0.82 C ATOM 853 CD ARG A 54 4.736 12.461 1.832 1.00 1.18 C ATOM 854 NE ARG A 54 6.090 12.646 2.426 1.00 1.50 N ATOM 855 CZ ARG A 54 6.366 12.817 3.751 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.350 12.906 4.659 1.00 2.48 N ATOM 857 NH2 ARG A 54 7.644 12.929 4.218 1.00 2.49 N ATOM 0 H ARG A 54 3.120 10.165 -2.046 1.00 0.64 H new ATOM 0 HA ARG A 54 5.693 11.519 -2.074 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.120 10.239 0.212 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.857 10.437 0.334 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.566 12.902 -0.101 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.829 12.668 -0.106 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.115 13.321 2.084 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.266 11.586 2.281 1.00 1.18 H new ATOM 0 HE ARG A 54 6.882 12.645 1.784 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.381 12.845 4.347 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.560 13.034 5.649 1.00 2.48 H new ATOM 0 HH21 ARG A 54 8.430 12.886 3.569 1.00 2.49 H new ATOM 0 HH22 ARG A 54 7.813 13.056 5.216 1.00 2.49 H new ATOM 871 N THR A 55 7.023 9.306 -1.721 1.00 0.63 N ATOM 872 CA THR A 55 7.618 8.007 -1.756 1.00 0.61 C ATOM 873 C THR A 55 7.670 7.321 -0.436 1.00 0.59 C ATOM 874 O THR A 55 7.582 7.898 0.648 1.00 0.64 O ATOM 875 CB THR A 55 8.954 8.074 -2.435 1.00 0.68 C ATOM 876 OG1 THR A 55 9.926 8.643 -1.570 1.00 0.75 O ATOM 877 CG2 THR A 55 9.104 8.712 -3.826 1.00 0.76 C ATOM 0 H THR A 55 7.653 10.092 -1.563 1.00 0.63 H new ATOM 0 HA THR A 55 6.960 7.371 -2.348 1.00 0.61 H new ATOM 0 HB THR A 55 9.103 7.016 -2.651 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.792 8.677 -2.028 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.147 8.660 -4.139 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.483 8.174 -4.542 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.789 9.755 -3.784 1.00 0.76 H new ATOM 885 N LEU A 56 8.007 6.027 -0.582 1.00 0.58 N ATOM 886 CA LEU A 56 8.252 5.114 0.492 1.00 0.59 C ATOM 887 C LEU A 56 9.491 5.611 1.154 1.00 0.64 C ATOM 888 O LEU A 56 9.631 5.567 2.375 1.00 0.70 O ATOM 889 CB LEU A 56 8.637 3.802 -0.212 1.00 0.60 C ATOM 890 CG LEU A 56 7.597 3.283 -1.217 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.111 2.425 -2.385 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.492 2.539 -0.447 1.00 1.03 C ATOM 0 H LEU A 56 8.114 5.594 -1.499 1.00 0.58 H new ATOM 0 HA LEU A 56 7.421 5.006 1.189 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.583 3.949 -0.733 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.805 3.035 0.544 1.00 0.60 H new ATOM 0 HG LEU A 56 7.225 4.176 -1.718 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.272 2.128 -3.015 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.821 3.003 -2.976 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.604 1.535 -1.993 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.747 2.166 -1.150 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.929 1.702 0.098 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.016 3.222 0.257 1.00 1.03 H new ATOM 904 N SER A 57 10.503 6.111 0.422 1.00 0.68 N ATOM 905 CA SER A 57 11.727 6.586 0.990 1.00 0.75 C ATOM 906 C SER A 57 11.525 7.828 1.787 1.00 0.76 C ATOM 907 O SER A 57 12.176 8.007 2.816 1.00 0.84 O ATOM 908 CB SER A 57 12.784 6.885 -0.086 1.00 0.84 C ATOM 909 OG SER A 57 14.129 7.040 0.343 1.00 1.19 O ATOM 0 H SER A 57 10.469 6.187 -0.595 1.00 0.68 H new ATOM 0 HA SER A 57 12.078 5.783 1.638 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.755 6.079 -0.819 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.489 7.798 -0.604 1.00 0.84 H new ATOM 0 HG SER A 57 14.700 7.224 -0.432 1.00 1.19 H new ATOM 915 N ASP A 58 10.560 8.664 1.365 1.00 0.75 N ATOM 916 CA ASP A 58 10.134 9.842 2.055 1.00 0.78 C ATOM 917 C ASP A 58 9.528 9.641 3.401 1.00 0.77 C ATOM 918 O ASP A 58 9.960 10.249 4.380 1.00 0.86 O ATOM 919 CB ASP A 58 9.390 10.770 1.080 1.00 0.83 C ATOM 920 CG ASP A 58 9.150 12.237 1.409 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.798 12.836 2.308 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.162 12.739 0.811 1.00 1.86 O ATOM 0 H ASP A 58 10.050 8.509 0.495 1.00 0.75 H new ATOM 0 HA ASP A 58 11.027 10.378 2.376 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.935 10.741 0.136 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.413 10.322 0.898 1.00 0.83 H new ATOM 927 N TYR A 59 8.574 8.723 3.639 1.00 0.72 N ATOM 928 CA TYR A 59 8.027 8.235 4.867 1.00 0.73 C ATOM 929 C TYR A 59 8.918 7.318 5.632 1.00 0.76 C ATOM 930 O TYR A 59 8.646 6.835 6.730 1.00 0.89 O ATOM 931 CB TYR A 59 6.758 7.440 4.519 1.00 0.73 C ATOM 932 CG TYR A 59 5.613 8.367 4.297 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.059 8.927 5.424 1.00 0.74 C ATOM 934 CD2 TYR A 59 4.954 8.413 3.091 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.839 9.554 5.328 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.783 9.123 2.971 1.00 0.70 C ATOM 937 CZ TYR A 59 3.249 9.707 4.096 1.00 0.74 C ATOM 938 OH TYR A 59 2.018 10.386 3.965 1.00 0.86 O ATOM 0 H TYR A 59 8.125 8.259 2.850 1.00 0.72 H new ATOM 0 HA TYR A 59 7.856 9.108 5.497 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.929 6.842 3.624 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.522 6.746 5.326 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.575 8.875 6.371 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.357 7.890 2.236 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.347 9.924 6.215 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.293 9.220 2.014 1.00 0.70 H new ATOM 0 HH TYR A 59 2.091 11.062 3.259 1.00 0.86 H new ATOM 948 N ASN A 60 10.026 6.911 4.987 1.00 0.74 N ATOM 949 CA ASN A 60 11.038 6.021 5.465 1.00 0.79 C ATOM 950 C ASN A 60 10.565 4.623 5.661 1.00 0.75 C ATOM 951 O ASN A 60 10.671 4.073 6.757 1.00 0.86 O ATOM 952 CB ASN A 60 11.733 6.652 6.683 1.00 0.95 C ATOM 953 CG ASN A 60 13.056 6.044 7.131 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.732 5.250 6.479 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.451 6.396 8.384 1.00 1.83 N ATOM 0 H ASN A 60 10.230 7.237 4.042 1.00 0.74 H new ATOM 0 HA ASN A 60 11.793 5.898 4.689 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.904 7.706 6.464 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.041 6.610 7.524 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.305 6.002 8.779 1.00 1.83 H new ATOM 0 HD22 ASN A 60 12.894 7.054 8.928 1.00 1.83 H new ATOM 962 N ILE A 61 10.052 3.978 4.597 1.00 0.67 N ATOM 963 CA ILE A 61 9.514 2.654 4.590 1.00 0.65 C ATOM 964 C ILE A 61 10.515 1.698 4.040 1.00 0.66 C ATOM 965 O ILE A 61 10.909 1.878 2.889 1.00 0.75 O ATOM 966 CB ILE A 61 8.164 2.630 3.936 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.171 3.707 4.405 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.567 1.219 4.067 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.865 3.778 3.614 1.00 0.82 C ATOM 0 H ILE A 61 10.011 4.415 3.676 1.00 0.67 H new ATOM 0 HA ILE A 61 9.325 2.312 5.608 1.00 0.65 H new ATOM 0 HB ILE A 61 8.334 2.885 2.890 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.933 3.527 5.453 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.662 4.679 4.352 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.585 1.194 3.594 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.224 0.499 3.579 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.468 0.962 5.122 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.235 4.568 4.023 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.084 3.993 2.568 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.344 2.824 3.686 1.00 0.82 H new ATOM 981 N GLN A 62 10.929 0.673 4.808 1.00 0.67 N ATOM 982 CA GLN A 62 11.972 -0.199 4.365 1.00 0.70 C ATOM 983 C GLN A 62 11.431 -1.476 3.819 1.00 0.62 C ATOM 984 O GLN A 62 10.237 -1.768 3.831 1.00 0.64 O ATOM 985 CB GLN A 62 12.974 -0.520 5.487 1.00 0.85 C ATOM 986 CG GLN A 62 12.330 -0.829 6.839 1.00 1.27 C ATOM 987 CD GLN A 62 11.957 0.379 7.686 1.00 1.57 C ATOM 988 OE1 GLN A 62 10.820 0.848 7.660 1.00 2.08 O ATOM 989 NE2 GLN A 62 12.949 0.942 8.427 1.00 2.16 N ATOM 0 H GLN A 62 10.546 0.450 5.727 1.00 0.67 H new ATOM 0 HA GLN A 62 12.492 0.338 3.572 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.580 -1.374 5.183 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.651 0.326 5.606 1.00 0.85 H new ATOM 0 HG2 GLN A 62 11.430 -1.419 6.665 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.015 -1.454 7.412 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.882 0.529 8.428 1.00 2.16 H new ATOM 0 HE22 GLN A 62 12.760 1.777 8.982 1.00 2.16 H new ATOM 998 N LYS A 63 12.269 -2.367 3.261 1.00 0.64 N ATOM 999 CA LYS A 63 11.892 -3.702 2.913 1.00 0.62 C ATOM 1000 C LYS A 63 11.281 -4.492 4.020 1.00 0.59 C ATOM 1001 O LYS A 63 11.588 -4.300 5.195 1.00 0.66 O ATOM 1002 CB LYS A 63 13.066 -4.433 2.241 1.00 0.74 C ATOM 1003 CG LYS A 63 14.163 -4.798 3.244 1.00 0.89 C ATOM 1004 CD LYS A 63 15.324 -5.583 2.630 1.00 1.11 C ATOM 1005 CE LYS A 63 16.187 -6.210 3.727 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.139 -7.190 3.158 1.00 2.12 N ATOM 0 H LYS A 63 13.242 -2.151 3.045 1.00 0.64 H new ATOM 0 HA LYS A 63 11.080 -3.608 2.192 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.700 -5.339 1.758 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.486 -3.802 1.458 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.552 -3.884 3.692 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.724 -5.387 4.050 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.937 -6.362 1.974 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.933 -4.921 2.014 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.735 -5.429 4.254 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.548 -6.702 4.461 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.712 -7.601 3.922 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.612 -7.946 2.676 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.762 -6.713 2.476 1.00 2.12 H new ATOM 1020 N GLU A 64 10.370 -5.394 3.616 1.00 0.57 N ATOM 1021 CA GLU A 64 9.580 -6.358 4.320 1.00 0.58 C ATOM 1022 C GLU A 64 8.575 -5.675 5.182 1.00 0.56 C ATOM 1023 O GLU A 64 8.048 -6.260 6.126 1.00 0.70 O ATOM 1024 CB GLU A 64 10.347 -7.467 5.060 1.00 0.72 C ATOM 1025 CG GLU A 64 11.274 -8.277 4.152 1.00 0.96 C ATOM 1026 CD GLU A 64 12.104 -9.286 4.932 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.934 -9.405 6.175 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.869 -10.069 4.310 1.00 1.71 O ATOM 0 H GLU A 64 10.156 -5.450 2.620 1.00 0.57 H new ATOM 0 HA GLU A 64 9.065 -6.921 3.542 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.936 -7.019 5.860 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.631 -8.141 5.530 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.680 -8.800 3.402 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.938 -7.599 3.616 1.00 0.96 H new ATOM 1035 N SER A 65 8.189 -4.438 4.823 1.00 0.51 N ATOM 1036 CA SER A 65 7.269 -3.695 5.626 1.00 0.51 C ATOM 1037 C SER A 65 5.882 -4.209 5.441 1.00 0.43 C ATOM 1038 O SER A 65 5.406 -4.619 4.384 1.00 0.50 O ATOM 1039 CB SER A 65 7.342 -2.177 5.385 1.00 0.65 C ATOM 1040 OG SER A 65 8.613 -1.753 5.860 1.00 1.04 O ATOM 0 H SER A 65 8.511 -3.955 3.984 1.00 0.51 H new ATOM 0 HA SER A 65 7.564 -3.845 6.664 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.227 -1.947 4.326 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.539 -1.662 5.912 1.00 0.65 H new ATOM 0 HG SER A 65 9.300 -1.972 5.196 1.00 1.04 H new ATOM 1046 N THR A 66 5.074 -4.216 6.517 1.00 0.45 N ATOM 1047 CA THR A 66 3.720 -4.673 6.560 1.00 0.45 C ATOM 1048 C THR A 66 2.784 -3.515 6.507 1.00 0.43 C ATOM 1049 O THR A 66 2.469 -2.923 7.538 1.00 0.58 O ATOM 1050 CB THR A 66 3.355 -5.520 7.743 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.313 -6.554 7.923 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.974 -6.163 7.523 1.00 0.78 C ATOM 0 H THR A 66 5.393 -3.876 7.424 1.00 0.45 H new ATOM 0 HA THR A 66 3.629 -5.317 5.685 1.00 0.45 H new ATOM 0 HB THR A 66 3.333 -4.882 8.627 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.065 -7.099 8.699 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.717 -6.776 8.386 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.225 -5.381 7.397 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.001 -6.787 6.630 1.00 0.78 H new ATOM 1060 N LEU A 67 2.311 -3.262 5.273 1.00 0.38 N ATOM 1061 CA LEU A 67 1.421 -2.192 4.949 1.00 0.38 C ATOM 1062 C LEU A 67 -0.004 -2.621 5.033 1.00 0.37 C ATOM 1063 O LEU A 67 -0.476 -3.557 4.391 1.00 0.50 O ATOM 1064 CB LEU A 67 1.720 -1.582 3.570 1.00 0.46 C ATOM 1065 CG LEU A 67 3.166 -1.187 3.224 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.344 -0.348 1.947 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.849 -0.401 4.356 1.00 1.31 C ATOM 0 H LEU A 67 2.561 -3.831 4.464 1.00 0.38 H new ATOM 0 HA LEU A 67 1.589 -1.415 5.695 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.385 -2.294 2.816 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.102 -0.691 3.464 1.00 0.46 H new ATOM 0 HG LEU A 67 3.629 -2.161 3.065 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.401 -0.128 1.801 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.968 -0.906 1.090 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.789 0.585 2.044 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.867 -0.147 4.060 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.290 0.514 4.553 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.875 -1.012 5.259 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.864 -1.884 5.756 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.265 -2.138 5.885 1.00 0.37 C ATOM 1081 C HIS A 68 -3.080 -1.470 4.830 1.00 0.35 C ATOM 1082 O HIS A 68 -3.037 -0.243 4.755 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.846 -1.650 7.223 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.255 -2.363 8.403 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.071 -1.878 8.920 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.631 -3.424 9.166 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.783 -2.683 9.978 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.678 -3.639 10.141 1.00 1.51 N ATOM 0 H HIS A 68 -0.564 -1.063 6.281 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.329 -3.223 5.802 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.668 -0.579 7.323 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.926 -1.794 7.220 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.531 -4.005 9.031 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.081 -2.554 10.613 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.668 -4.381 10.841 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.793 -2.168 3.929 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.565 -1.620 2.857 1.00 0.38 C ATOM 1098 C LEU A 69 -5.963 -1.584 3.370 1.00 0.41 C ATOM 1099 O LEU A 69 -6.535 -2.552 3.867 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.430 -2.461 1.576 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.372 -2.096 0.417 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.593 -2.225 -0.903 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.554 -3.068 0.265 1.00 1.14 C ATOM 0 H LEU A 69 -3.832 -3.187 3.952 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.224 -0.625 2.570 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.403 -2.379 1.220 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.596 -3.507 1.835 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.741 -1.093 0.631 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.246 -1.970 -1.737 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -3.740 -1.547 -0.890 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.240 -3.250 -1.019 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.179 -2.753 -0.570 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -6.177 -4.073 0.077 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.145 -3.068 1.181 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.587 -0.392 3.376 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.952 -0.149 3.722 1.00 0.56 C ATOM 1117 C VAL A 70 -8.605 0.373 2.489 1.00 0.55 C ATOM 1118 O VAL A 70 -7.962 0.555 1.456 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.180 0.795 4.866 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.445 0.177 6.067 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.758 2.239 4.551 1.00 0.97 C ATOM 0 H VAL A 70 -6.098 0.466 3.119 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.375 -1.088 4.079 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.242 0.902 5.085 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.571 0.818 6.940 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -7.858 -0.809 6.278 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.384 0.084 5.835 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.948 2.871 5.418 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.695 2.263 4.311 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.331 2.608 3.700 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.928 0.599 2.577 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.679 1.227 1.533 1.00 0.84 C ATOM 1133 C LEU A 71 -11.223 2.479 2.129 1.00 0.85 C ATOM 1134 O LEU A 71 -11.258 2.733 3.332 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.840 0.376 0.993 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.362 -0.882 0.249 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.472 -1.942 0.156 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.724 -0.659 -1.133 1.00 2.78 C ATOM 0 H LEU A 71 -10.488 0.341 3.389 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.024 1.394 0.678 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.483 0.080 1.822 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.446 0.982 0.320 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.547 -1.243 0.876 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.097 -2.816 -0.376 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.782 -2.234 1.160 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.326 -1.529 -0.381 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.428 -1.619 -1.556 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.445 -0.178 -1.793 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.846 -0.022 -1.030 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.669 3.448 1.309 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.325 4.613 1.818 1.00 1.10 C ATOM 1152 C ARG A 72 -13.534 4.336 2.644 1.00 1.35 C ATOM 1153 O ARG A 72 -14.134 3.277 2.469 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.717 5.505 0.629 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.636 6.223 -0.181 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.229 7.180 -1.215 1.00 1.99 C ATOM 1157 NE ARG A 72 -13.046 6.366 -2.157 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.277 6.807 -3.428 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.613 7.845 -4.017 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.142 6.065 -4.178 1.00 3.75 N ATOM 0 H ARG A 72 -11.575 3.425 0.294 1.00 0.92 H new ATOM 0 HA ARG A 72 -11.617 5.102 2.487 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -13.285 4.887 -0.066 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -13.398 6.267 1.007 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -10.987 6.779 0.495 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.013 5.485 -0.687 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -12.844 7.937 -0.729 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.438 7.706 -1.749 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.435 5.474 -1.851 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.890 8.346 -3.501 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.840 8.119 -4.973 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.576 5.232 -3.781 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -14.355 6.344 -5.136 1.00 3.75 H new ATOM 1174 N LEU A 73 -13.953 5.290 3.496 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.211 5.210 4.171 1.00 1.93 C ATOM 1176 C LEU A 73 -15.996 6.316 3.554 1.00 2.13 C ATOM 1177 O LEU A 73 -15.757 6.746 2.427 1.00 2.57 O ATOM 1178 CB LEU A 73 -15.017 5.220 5.697 1.00 2.23 C ATOM 1179 CG LEU A 73 -14.223 4.025 6.252 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -13.845 4.223 7.729 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -14.951 2.689 6.024 1.00 3.14 C ATOM 0 H LEU A 73 -13.413 6.126 3.719 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.765 4.279 4.049 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -14.506 6.141 5.979 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -15.997 5.241 6.174 1.00 2.23 H new ATOM 0 HG LEU A 73 -13.292 3.978 5.687 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -13.286 3.356 8.081 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -13.230 5.117 7.830 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -14.751 4.336 8.324 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -14.353 1.874 6.432 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -15.920 2.713 6.523 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.097 2.532 4.955 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.857 6.909 4.399 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.698 8.050 4.204 1.00 2.55 C ATOM 1195 C ARG A 74 -17.002 9.226 4.798 1.00 2.58 C ATOM 1196 O ARG A 74 -16.140 9.000 5.644 1.00 3.08 O ATOM 1197 CB ARG A 74 -19.058 7.966 4.920 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.802 6.662 4.630 1.00 4.01 C ATOM 1199 CD ARG A 74 -19.933 6.240 3.165 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.286 7.454 2.376 1.00 5.36 N ATOM 1201 CZ ARG A 74 -20.581 7.505 1.045 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -20.822 6.365 0.332 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -20.640 8.715 0.416 1.00 6.80 N ATOM 0 H ARG A 74 -16.976 6.536 5.341 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.882 8.117 3.132 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -18.904 8.059 5.995 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -19.678 8.808 4.613 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -19.298 5.859 5.169 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -20.805 6.746 5.048 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -18.999 5.808 2.806 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -20.701 5.475 3.054 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.309 8.338 2.884 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -20.783 5.457 0.794 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -21.041 6.422 -0.663 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -20.464 9.572 0.941 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -20.860 8.762 -0.579 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.268 10.495 4.439 1.00 2.73 N ATOM 1218 CA GLY A 75 -16.461 11.646 4.701 1.00 3.22 C ATOM 1219 C GLY A 75 -15.341 11.935 3.763 1.00 3.16 C ATOM 1220 O GLY A 75 -15.583 12.232 2.593 1.00 3.57 O ATOM 0 H GLY A 75 -18.116 10.733 3.924 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -17.116 12.517 4.720 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -16.042 11.541 5.702 1.00 3.22 H new ATOM 1224 N GLY A 76 -14.088 12.031 4.244 1.00 3.14 N ATOM 1225 CA GLY A 76 -12.918 12.314 3.471 1.00 3.37 C ATOM 1226 C GLY A 76 -12.113 11.026 3.396 1.00 3.48 C ATOM 1227 O GLY A 76 -11.874 10.425 4.478 1.00 3.87 O ATOM 1228 OXT GLY A 76 -11.860 10.660 2.217 1.00 3.70 O ATOM 0 H GLY A 76 -13.880 11.903 5.234 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -13.189 12.658 2.473 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -12.333 13.108 3.934 1.00 3.37 H new TER 1232 GLY A 76