USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -37:sc= 1.1 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.1 K(o=2.2,f=-4.6!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.877 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 155:sc= 1.18 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 140:sc= 1.1 USER MOD Single : A 1 MET CE :methyl -143:sc= -0.0249 (180deg=-1.14) USER MOD Single : A 1 MET N :NH3+ 154:sc= 1.46 (180deg=1.16) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 1.25 (180deg=1.08) 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 27 LYS NZ :NH3+ 174:sc= 1.92 (180deg=1.83) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.497 K(o=-0.5,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.603 K(o=-0.6,f=-3.4!) USER MOD Single : A 41 GLN : amide:sc= -2.26! K(o=-2.3!,f=-0.18) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.205 K(o=-0.21,f=-2.4!) USER MOD Single : A 55 THR OG1 : rot -44:sc= 1.29 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.793 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -131:sc= 0.484 USER MOD Single : A 66 THR OG1 : rot 40:sc= 0.13 USER MOD Single : A 68 HIS : no HD1:sc= -0.052 X(o=-0.052,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.762 1.533 -5.373 1.00 9.67 N ATOM 2 CA MET A 1 -13.728 2.327 -4.125 1.00 10.38 C ATOM 3 C MET A 1 -12.465 3.117 -4.177 1.00 9.62 C ATOM 4 O MET A 1 -11.621 2.777 -5.004 1.00 9.62 O ATOM 5 CB MET A 1 -13.801 1.392 -2.906 1.00 13.77 C ATOM 6 CG MET A 1 -12.760 0.298 -2.658 1.00 16.29 C ATOM 7 SD MET A 1 -12.949 -0.690 -1.144 1.00 17.17 S ATOM 8 CE MET A 1 -11.194 -1.015 -0.806 1.00 16.11 C ATOM 0 H1 MET A 1 -14.332 0.676 -5.224 1.00 9.67 H new ATOM 0 H2 MET A 1 -14.184 2.102 -6.135 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.794 1.262 -5.639 1.00 9.67 H new ATOM 0 HA MET A 1 -14.580 3.001 -4.031 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.804 2.029 -2.021 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.772 0.898 -2.947 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.773 -0.382 -3.510 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.775 0.765 -2.637 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.080 -2.024 -0.411 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.622 -0.921 -1.729 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.825 -0.295 -0.075 1.00 16.11 H new ATOM 20 N GLN A 2 -12.286 4.153 -3.339 1.00 9.27 N ATOM 21 CA GLN A 2 -10.972 4.709 -3.247 1.00 9.07 C ATOM 22 C GLN A 2 -10.492 4.282 -1.902 1.00 8.72 C ATOM 23 O GLN A 2 -11.239 4.173 -0.931 1.00 8.22 O ATOM 24 CB GLN A 2 -10.971 6.246 -3.293 1.00 14.46 C ATOM 25 CG GLN A 2 -11.954 6.801 -2.260 1.00 17.01 C ATOM 26 CD GLN A 2 -12.010 8.320 -2.331 1.00 20.10 C ATOM 27 OE1 GLN A 2 -12.507 8.827 -3.336 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.448 9.115 -1.381 1.00 19.49 N ATOM 0 H GLN A 2 -13.003 4.586 -2.757 1.00 9.27 H new ATOM 0 HA GLN A 2 -10.356 4.374 -4.082 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.968 6.623 -3.092 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -11.247 6.588 -4.290 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -12.947 6.387 -2.437 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.652 6.490 -1.260 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.035 8.698 -0.547 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.440 10.128 -1.503 1.00 19.49 H new ATOM 37 N ILE A 3 -9.158 4.283 -1.730 1.00 5.87 N ATOM 38 CA ILE A 3 -8.403 4.088 -0.531 1.00 5.07 C ATOM 39 C ILE A 3 -7.507 5.274 -0.427 1.00 4.01 C ATOM 40 O ILE A 3 -7.530 6.153 -1.287 1.00 4.61 O ATOM 41 CB ILE A 3 -7.607 2.821 -0.630 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.529 2.820 -1.728 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.622 1.669 -0.722 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.677 1.558 -1.849 1.00 10.83 C ATOM 0 H ILE A 3 -8.540 4.439 -2.526 1.00 5.87 H new ATOM 0 HA ILE A 3 -9.040 3.996 0.349 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.990 2.701 0.260 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -7.019 2.994 -2.686 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.863 3.665 -1.553 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.090 0.720 -0.796 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.249 1.665 0.169 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.247 1.804 -1.605 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.956 1.682 -2.657 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.146 1.386 -0.913 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.320 0.704 -2.064 1.00 10.83 H new ATOM 56 N PHE A 4 -6.783 5.455 0.692 1.00 4.55 N ATOM 57 CA PHE A 4 -5.722 6.409 0.783 1.00 4.68 C ATOM 58 C PHE A 4 -4.464 5.727 1.198 1.00 5.30 C ATOM 59 O PHE A 4 -4.445 4.851 2.061 1.00 5.58 O ATOM 60 CB PHE A 4 -6.007 7.484 1.846 1.00 4.83 C ATOM 61 CG PHE A 4 -7.349 8.124 1.749 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.571 9.145 0.855 1.00 8.34 C ATOM 63 CD2 PHE A 4 -8.303 7.897 2.712 1.00 6.69 C ATOM 64 CE1 PHE A 4 -8.681 9.955 0.813 1.00 10.61 C ATOM 65 CE2 PHE A 4 -9.455 8.646 2.652 1.00 9.10 C ATOM 66 CZ PHE A 4 -9.665 9.632 1.717 1.00 8.90 C ATOM 0 H PHE A 4 -6.938 4.928 1.551 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.632 6.871 -0.200 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.906 7.033 2.833 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.245 8.259 1.771 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.803 9.327 0.118 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -8.154 7.159 3.486 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -8.773 10.781 0.123 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -10.233 8.450 3.375 1.00 9.10 H new ATOM 0 HZ PHE A 4 -10.609 10.156 1.693 1.00 8.90 H new ATOM 76 N VAL A 5 -3.307 6.209 0.711 1.00 4.44 N ATOM 77 CA VAL A 5 -1.990 5.763 1.045 1.00 3.87 C ATOM 78 C VAL A 5 -1.283 6.946 1.612 1.00 4.93 C ATOM 79 O VAL A 5 -1.403 8.027 1.037 1.00 6.84 O ATOM 80 CB VAL A 5 -1.160 5.101 -0.015 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.000 4.352 0.662 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.850 4.160 -1.017 1.00 9.13 C ATOM 0 H VAL A 5 -3.293 6.969 0.031 1.00 4.44 H new ATOM 0 HA VAL A 5 -2.123 4.936 1.742 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.846 5.935 -0.643 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.612 3.866 -0.098 1.00 5.28 H new ATOM 0 HG12 VAL A 5 0.612 5.059 1.223 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.400 3.600 1.342 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.111 3.766 -1.714 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.317 3.335 -0.479 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.612 4.711 -1.569 1.00 9.13 H new ATOM 92 N LYS A 6 -0.710 6.841 2.824 1.00 6.04 N ATOM 93 CA LYS A 6 0.039 7.886 3.452 1.00 6.12 C ATOM 94 C LYS A 6 1.479 7.512 3.368 1.00 6.57 C ATOM 95 O LYS A 6 1.884 6.358 3.502 1.00 5.76 O ATOM 96 CB LYS A 6 -0.330 8.064 4.934 1.00 7.45 C ATOM 97 CG LYS A 6 -1.830 8.144 5.224 1.00 11.12 C ATOM 98 CD LYS A 6 -2.451 9.527 5.017 1.00 14.54 C ATOM 99 CE LYS A 6 -3.471 10.030 6.041 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.662 11.497 5.991 1.00 20.55 N ATOM 0 H LYS A 6 -0.771 5.994 3.390 1.00 6.04 H new ATOM 0 HA LYS A 6 -0.181 8.825 2.944 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.090 7.232 5.499 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.145 8.973 5.304 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.348 7.429 4.584 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.004 7.834 6.254 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.638 10.252 4.975 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.933 9.531 4.039 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.428 9.538 5.865 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.145 9.745 7.041 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -4.604 11.737 6.359 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.935 11.962 6.571 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.581 11.824 5.007 1.00 20.55 H new ATOM 114 N THR A 7 2.306 8.540 3.108 1.00 7.41 N ATOM 115 CA THR A 7 3.725 8.369 3.158 1.00 7.48 C ATOM 116 C THR A 7 4.259 8.453 4.546 1.00 8.75 C ATOM 117 O THR A 7 3.579 8.392 5.569 1.00 8.58 O ATOM 118 CB THR A 7 4.424 9.368 2.284 1.00 9.61 C ATOM 119 OG1 THR A 7 4.102 10.687 2.698 1.00 11.78 O ATOM 120 CG2 THR A 7 3.887 9.160 0.858 1.00 9.17 C ATOM 0 H THR A 7 1.997 9.481 2.865 1.00 7.41 H new ATOM 0 HA THR A 7 3.925 7.365 2.783 1.00 7.48 H new ATOM 0 HB THR A 7 5.504 9.235 2.339 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.564 11.332 2.123 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.367 9.867 0.182 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.103 8.142 0.533 1.00 9.17 H new ATOM 0 HG23 THR A 7 2.809 9.323 0.848 1.00 9.17 H new ATOM 128 N LEU A 8 5.584 8.636 4.694 1.00 9.84 N ATOM 129 CA LEU A 8 6.284 8.800 5.930 1.00 14.15 C ATOM 130 C LEU A 8 6.269 10.187 6.472 1.00 17.37 C ATOM 131 O LEU A 8 5.916 10.453 7.620 1.00 17.01 O ATOM 132 CB LEU A 8 7.750 8.335 5.898 1.00 16.63 C ATOM 133 CG LEU A 8 8.645 8.557 7.129 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.109 7.730 8.310 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.131 8.290 6.836 1.00 19.31 C ATOM 0 H LEU A 8 6.210 8.672 3.890 1.00 9.84 H new ATOM 0 HA LEU A 8 5.710 8.149 6.590 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.748 7.266 5.685 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.230 8.828 5.053 1.00 16.63 H new ATOM 0 HG LEU A 8 8.601 9.611 7.404 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.744 7.888 9.182 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.091 8.043 8.541 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.112 6.673 8.045 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.717 8.462 7.739 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.258 7.257 6.512 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.473 8.962 6.049 1.00 19.31 H new ATOM 147 N THR A 9 6.586 11.173 5.613 1.00 18.33 N ATOM 148 CA THR A 9 6.438 12.560 5.925 1.00 19.24 C ATOM 149 C THR A 9 5.018 12.975 6.106 1.00 19.48 C ATOM 150 O THR A 9 4.724 13.678 7.071 1.00 23.14 O ATOM 151 CB THR A 9 7.070 13.472 4.916 1.00 18.97 C ATOM 152 OG1 THR A 9 6.569 13.234 3.608 1.00 20.24 O ATOM 153 CG2 THR A 9 8.579 13.202 4.795 1.00 19.70 C ATOM 0 H THR A 9 6.955 11.001 4.678 1.00 18.33 H new ATOM 0 HA THR A 9 6.965 12.663 6.873 1.00 19.24 H new ATOM 0 HB THR A 9 6.850 14.482 5.263 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.001 13.846 2.976 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.011 13.877 4.057 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.057 13.366 5.761 1.00 19.70 H new ATOM 0 HG23 THR A 9 8.740 12.171 4.482 1.00 19.70 H new ATOM 161 N GLY A 10 4.129 12.457 5.240 1.00 19.43 N ATOM 162 CA GLY A 10 2.719 12.674 5.329 1.00 18.74 C ATOM 163 C GLY A 10 2.044 13.334 4.176 1.00 17.62 C ATOM 164 O GLY A 10 1.554 14.448 4.360 1.00 19.74 O ATOM 0 H GLY A 10 4.400 11.868 4.453 1.00 19.43 H new ATOM 0 HA2 GLY A 10 2.241 11.708 5.489 1.00 18.74 H new ATOM 0 HA3 GLY A 10 2.528 13.275 6.218 1.00 18.74 H new ATOM 168 N LYS A 11 2.045 12.733 2.973 1.00 13.56 N ATOM 169 CA LYS A 11 1.198 13.188 1.915 1.00 11.91 C ATOM 170 C LYS A 11 0.198 12.106 1.692 1.00 10.18 C ATOM 171 O LYS A 11 0.561 10.942 1.851 1.00 9.10 O ATOM 172 CB LYS A 11 1.976 13.479 0.621 1.00 13.43 C ATOM 173 CG LYS A 11 1.219 14.120 -0.544 1.00 16.69 C ATOM 174 CD LYS A 11 2.059 14.288 -1.811 1.00 17.92 C ATOM 175 CE LYS A 11 2.034 13.031 -2.683 1.00 20.81 C ATOM 176 NZ LYS A 11 2.648 13.348 -3.992 1.00 21.93 N ATOM 0 H LYS A 11 2.631 11.933 2.733 1.00 13.56 H new ATOM 0 HA LYS A 11 0.727 14.131 2.192 1.00 11.91 H new ATOM 0 HB2 LYS A 11 2.813 14.130 0.874 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.399 12.539 0.267 1.00 13.43 H new ATOM 0 HG2 LYS A 11 0.346 13.510 -0.777 1.00 16.69 H new ATOM 0 HG3 LYS A 11 0.851 15.097 -0.232 1.00 16.69 H new ATOM 0 HD2 LYS A 11 1.685 15.136 -2.385 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.088 14.519 -1.536 1.00 17.92 H new ATOM 0 HE2 LYS A 11 2.579 12.223 -2.196 1.00 20.81 H new ATOM 0 HE3 LYS A 11 1.009 12.687 -2.820 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 2.776 12.471 -4.537 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 2.027 13.995 -4.519 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.572 13.801 -3.841 1.00 21.93 H new ATOM 190 N THR A 12 -1.063 12.399 1.326 1.00 9.63 N ATOM 191 CA THR A 12 -2.152 11.473 1.360 1.00 9.85 C ATOM 192 C THR A 12 -2.453 11.299 -0.089 1.00 11.66 C ATOM 193 O THR A 12 -2.891 12.230 -0.763 1.00 12.33 O ATOM 194 CB THR A 12 -3.459 11.917 1.947 1.00 10.85 C ATOM 195 OG1 THR A 12 -3.345 12.187 3.336 1.00 10.91 O ATOM 196 CG2 THR A 12 -4.521 10.813 1.807 1.00 9.63 C ATOM 0 H THR A 12 -1.335 13.323 0.991 1.00 9.63 H new ATOM 0 HA THR A 12 -1.835 10.631 1.976 1.00 9.85 H new ATOM 0 HB THR A 12 -3.745 12.818 1.404 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.866 12.987 3.558 1.00 10.91 H new ATOM 0 HG21 THR A 12 -5.461 11.156 2.239 1.00 9.63 H new ATOM 0 HG22 THR A 12 -4.669 10.582 0.752 1.00 9.63 H new ATOM 0 HG23 THR A 12 -4.186 9.918 2.331 1.00 9.63 H new ATOM 204 N ILE A 13 -2.058 10.112 -0.583 1.00 10.42 N ATOM 205 CA ILE A 13 -2.060 9.695 -1.950 1.00 11.84 C ATOM 206 C ILE A 13 -3.397 9.045 -2.052 1.00 10.55 C ATOM 207 O ILE A 13 -3.619 8.074 -1.331 1.00 11.92 O ATOM 208 CB ILE A 13 -0.852 8.835 -2.178 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.401 9.701 -1.969 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.912 8.165 -3.561 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.749 9.097 -2.363 1.00 16.46 C ATOM 0 H ILE A 13 -1.706 9.379 0.033 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.964 10.453 -2.727 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.818 8.014 -1.462 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.269 10.625 -2.532 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.450 9.974 -0.915 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.026 7.546 -3.704 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.804 7.542 -3.625 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.949 8.931 -4.335 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.543 9.816 -2.162 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.925 8.191 -1.783 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.742 8.853 -3.425 1.00 16.46 H new ATOM 223 N THR A 14 -4.293 9.574 -2.905 1.00 9.39 N ATOM 224 CA THR A 14 -5.523 8.863 -3.071 1.00 9.63 C ATOM 225 C THR A 14 -5.427 7.946 -4.242 1.00 11.20 C ATOM 226 O THR A 14 -4.992 8.422 -5.289 1.00 11.63 O ATOM 227 CB THR A 14 -6.566 9.890 -3.399 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.714 10.826 -2.342 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.927 9.210 -3.628 1.00 11.66 C ATOM 0 H THR A 14 -4.182 10.432 -3.445 1.00 9.39 H new ATOM 0 HA THR A 14 -5.755 8.290 -2.173 1.00 9.63 H new ATOM 0 HB THR A 14 -6.241 10.408 -4.301 1.00 10.38 H new ATOM 0 HG1 THR A 14 -7.399 11.485 -2.582 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.676 9.966 -3.865 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.847 8.506 -4.456 1.00 11.66 H new ATOM 0 HG23 THR A 14 -8.224 8.676 -2.725 1.00 11.66 H new ATOM 237 N LEU A 15 -5.794 6.662 -4.080 1.00 8.29 N ATOM 238 CA LEU A 15 -5.763 5.733 -5.167 1.00 9.03 C ATOM 239 C LEU A 15 -7.054 4.998 -5.280 1.00 8.59 C ATOM 240 O LEU A 15 -7.722 4.680 -4.298 1.00 7.79 O ATOM 241 CB LEU A 15 -4.636 4.697 -5.017 1.00 11.08 C ATOM 242 CG LEU A 15 -3.209 5.261 -5.107 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.246 4.079 -4.909 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.959 5.979 -6.444 1.00 15.88 C ATOM 0 H LEU A 15 -6.113 6.267 -3.195 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.585 6.326 -6.064 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.751 4.196 -4.056 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.758 3.937 -5.789 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.052 6.016 -4.337 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.217 4.435 -4.965 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.421 3.627 -3.933 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.416 3.336 -5.688 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.939 6.362 -6.466 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.101 5.277 -7.266 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.660 6.807 -6.549 1.00 15.88 H new ATOM 256 N GLU A 16 -7.535 4.708 -6.502 1.00 11.04 N ATOM 257 CA GLU A 16 -8.741 4.011 -6.824 1.00 11.50 C ATOM 258 C GLU A 16 -8.566 2.560 -7.115 1.00 10.13 C ATOM 259 O GLU A 16 -7.676 2.097 -7.827 1.00 9.83 O ATOM 260 CB GLU A 16 -9.519 4.653 -7.986 1.00 17.22 C ATOM 261 CG GLU A 16 -10.948 4.195 -8.285 1.00 23.33 C ATOM 262 CD GLU A 16 -11.617 4.955 -9.421 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.841 6.180 -9.227 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.919 4.410 -10.516 1.00 28.90 O ATOM 0 H GLU A 16 -7.030 4.989 -7.342 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.319 4.098 -5.904 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.553 5.727 -7.802 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.933 4.504 -8.893 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.934 3.133 -8.531 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -11.550 4.306 -7.383 1.00 23.33 H new ATOM 271 N VAL A 17 -9.371 1.737 -6.420 1.00 8.99 N ATOM 272 CA VAL A 17 -9.202 0.321 -6.525 1.00 8.85 C ATOM 273 C VAL A 17 -10.496 -0.396 -6.349 1.00 8.04 C ATOM 274 O VAL A 17 -11.490 0.264 -6.051 1.00 8.99 O ATOM 275 CB VAL A 17 -8.413 -0.175 -5.349 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.917 0.177 -5.409 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.940 0.212 -3.956 1.00 10.54 C ATOM 0 H VAL A 17 -10.121 2.041 -5.800 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.742 0.143 -7.497 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.551 -1.251 -5.458 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.415 -0.215 -4.525 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.475 -0.264 -6.303 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.799 1.260 -5.442 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -8.285 -0.205 -3.191 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.961 1.298 -3.864 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.948 -0.182 -3.826 1.00 10.54 H new ATOM 287 N GLU A 18 -10.543 -1.734 -6.479 1.00 7.29 N ATOM 288 CA GLU A 18 -11.679 -2.509 -6.086 1.00 7.08 C ATOM 289 C GLU A 18 -11.385 -3.349 -4.891 1.00 6.45 C ATOM 290 O GLU A 18 -10.265 -3.281 -4.386 1.00 5.28 O ATOM 291 CB GLU A 18 -12.044 -3.350 -7.321 1.00 10.28 C ATOM 292 CG GLU A 18 -12.257 -2.561 -8.615 1.00 12.65 C ATOM 293 CD GLU A 18 -12.513 -3.472 -9.807 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.402 -4.364 -9.813 1.00 18.17 O ATOM 295 OE2 GLU A 18 -11.766 -3.361 -10.816 1.00 14.33 O ATOM 0 H GLU A 18 -9.778 -2.288 -6.864 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.514 -1.879 -5.781 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.253 -4.081 -7.488 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.954 -3.909 -7.103 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.101 -1.883 -8.490 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.379 -1.945 -8.812 1.00 12.65 H new ATOM 302 N PRO A 19 -12.260 -4.136 -4.340 1.00 7.24 N ATOM 303 CA PRO A 19 -11.926 -5.032 -3.271 1.00 7.07 C ATOM 304 C PRO A 19 -11.088 -6.140 -3.810 1.00 6.65 C ATOM 305 O PRO A 19 -10.377 -6.805 -3.058 1.00 6.37 O ATOM 306 CB PRO A 19 -13.234 -5.581 -2.705 1.00 7.61 C ATOM 307 CG PRO A 19 -14.194 -4.411 -2.974 1.00 8.16 C ATOM 308 CD PRO A 19 -13.689 -3.865 -4.319 1.00 7.49 C ATOM 0 HA PRO A 19 -11.365 -4.523 -2.487 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.548 -6.495 -3.209 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.157 -5.813 -1.643 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.230 -4.743 -3.035 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.146 -3.658 -2.187 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.193 -4.352 -5.154 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.887 -2.797 -4.407 1.00 7.49 H new ATOM 316 N SER A 20 -11.154 -6.422 -5.123 1.00 6.80 N ATOM 317 CA SER A 20 -10.648 -7.634 -5.689 1.00 6.28 C ATOM 318 C SER A 20 -9.266 -7.432 -6.206 1.00 8.45 C ATOM 319 O SER A 20 -8.603 -8.333 -6.718 1.00 7.26 O ATOM 320 CB SER A 20 -11.500 -8.083 -6.888 1.00 8.57 C ATOM 321 OG SER A 20 -12.725 -8.628 -6.421 1.00 11.13 O ATOM 0 H SER A 20 -11.570 -5.792 -5.809 1.00 6.80 H new ATOM 0 HA SER A 20 -10.670 -8.383 -4.897 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.694 -7.237 -7.547 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.959 -8.826 -7.474 1.00 8.57 H new ATOM 0 HG SER A 20 -13.269 -8.913 -7.185 1.00 11.13 H new ATOM 327 N ASP A 21 -8.632 -6.251 -6.085 1.00 7.50 N ATOM 328 CA ASP A 21 -7.343 -5.897 -6.593 1.00 7.70 C ATOM 329 C ASP A 21 -6.308 -6.328 -5.612 1.00 7.08 C ATOM 330 O ASP A 21 -6.477 -6.203 -4.400 1.00 8.11 O ATOM 331 CB ASP A 21 -7.295 -4.361 -6.662 1.00 11.00 C ATOM 332 CG ASP A 21 -7.688 -3.814 -8.027 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.549 -4.503 -9.073 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.232 -2.678 -8.032 1.00 18.03 O ATOM 0 H ASP A 21 -9.064 -5.474 -5.585 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.167 -6.360 -7.564 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.962 -3.948 -5.905 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.288 -4.023 -6.418 1.00 11.00 H new ATOM 339 N THR A 22 -5.183 -6.865 -6.117 1.00 5.37 N ATOM 340 CA THR A 22 -4.088 -7.162 -5.246 1.00 6.01 C ATOM 341 C THR A 22 -3.302 -5.968 -4.827 1.00 8.01 C ATOM 342 O THR A 22 -3.500 -4.862 -5.329 1.00 8.11 O ATOM 343 CB THR A 22 -3.174 -8.190 -5.843 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.586 -7.806 -7.077 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.856 -9.560 -6.000 1.00 9.65 C ATOM 0 H THR A 22 -5.032 -7.089 -7.101 1.00 5.37 H new ATOM 0 HA THR A 22 -4.550 -7.564 -4.344 1.00 6.01 H new ATOM 0 HB THR A 22 -2.365 -8.273 -5.117 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.236 -7.296 -7.604 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.152 -10.269 -6.436 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.176 -9.921 -5.023 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.724 -9.462 -6.652 1.00 9.65 H new ATOM 353 N ILE A 23 -2.451 -6.155 -3.802 1.00 8.32 N ATOM 354 CA ILE A 23 -1.673 -5.053 -3.327 1.00 9.92 C ATOM 355 C ILE A 23 -0.644 -4.716 -4.350 1.00 10.01 C ATOM 356 O ILE A 23 -0.251 -3.560 -4.504 1.00 8.71 O ATOM 357 CB ILE A 23 -1.156 -5.363 -1.954 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.271 -5.361 -0.895 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.056 -4.360 -1.569 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.029 -4.065 -0.610 1.00 12.30 C ATOM 0 H ILE A 23 -2.303 -7.039 -3.315 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.266 -4.147 -3.202 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.741 -6.370 -1.981 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.004 -6.111 -1.190 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.831 -5.697 0.044 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.314 -4.592 -0.570 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.764 -4.426 -2.285 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.465 -3.350 -1.579 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.778 -4.244 0.162 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.330 -3.302 -0.267 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.521 -3.723 -1.521 1.00 12.30 H new ATOM 372 N GLU A 24 -0.327 -5.629 -5.285 1.00 9.54 N ATOM 373 CA GLU A 24 0.519 -5.433 -6.421 1.00 11.81 C ATOM 374 C GLU A 24 -0.036 -4.545 -7.481 1.00 11.14 C ATOM 375 O GLU A 24 0.655 -3.823 -8.198 1.00 10.62 O ATOM 376 CB GLU A 24 0.891 -6.787 -7.049 1.00 19.24 C ATOM 377 CG GLU A 24 2.238 -6.781 -7.775 1.00 27.76 C ATOM 378 CD GLU A 24 2.935 -8.131 -7.695 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.367 -9.088 -8.286 1.00 36.51 O ATOM 380 OE2 GLU A 24 4.062 -8.236 -7.141 1.00 34.80 O ATOM 0 H GLU A 24 -0.693 -6.580 -5.242 1.00 9.54 H new ATOM 0 HA GLU A 24 1.396 -4.921 -6.026 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.914 -7.546 -6.267 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.111 -7.077 -7.753 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.085 -6.513 -8.821 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.880 -6.015 -7.341 1.00 27.76 H new ATOM 387 N ASN A 25 -1.373 -4.541 -7.634 1.00 9.43 N ATOM 388 CA ASN A 25 -2.186 -3.635 -8.384 1.00 10.96 C ATOM 389 C ASN A 25 -2.119 -2.281 -7.767 1.00 9.68 C ATOM 390 O ASN A 25 -1.977 -1.319 -8.521 1.00 9.33 O ATOM 391 CB ASN A 25 -3.620 -4.106 -8.678 1.00 16.78 C ATOM 392 CG ASN A 25 -3.644 -5.408 -9.464 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.044 -6.456 -8.958 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.158 -5.319 -10.731 1.00 24.70 N ATOM 0 H ASN A 25 -1.944 -5.254 -7.180 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.759 -3.594 -9.386 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.157 -4.240 -7.739 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.147 -3.334 -9.239 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.110 -6.151 -11.319 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -2.841 -4.420 -11.094 1.00 24.70 H new ATOM 401 N VAL A 26 -2.172 -2.221 -6.424 1.00 6.52 N ATOM 402 CA VAL A 26 -2.035 -0.976 -5.734 1.00 5.53 C ATOM 403 C VAL A 26 -0.685 -0.389 -5.963 1.00 4.42 C ATOM 404 O VAL A 26 -0.594 0.803 -6.250 1.00 3.40 O ATOM 405 CB VAL A 26 -2.336 -1.094 -4.269 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.280 0.263 -3.549 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.804 -1.554 -4.245 1.00 8.12 C ATOM 0 H VAL A 26 -2.309 -3.030 -5.819 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.780 -0.298 -6.150 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.621 -1.754 -3.778 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.505 0.123 -2.492 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.283 0.690 -3.654 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -3.013 0.939 -3.990 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.131 -1.673 -3.212 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.427 -0.809 -4.739 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.895 -2.507 -4.767 1.00 8.12 H new ATOM 417 N LYS A 27 0.404 -1.149 -5.751 1.00 2.64 N ATOM 418 CA LYS A 27 1.721 -0.600 -5.848 1.00 4.14 C ATOM 419 C LYS A 27 2.109 -0.079 -7.189 1.00 5.58 C ATOM 420 O LYS A 27 3.042 0.716 -7.289 1.00 4.11 O ATOM 421 CB LYS A 27 2.788 -1.616 -5.407 1.00 3.97 C ATOM 422 CG LYS A 27 2.895 -1.994 -3.928 1.00 7.45 C ATOM 423 CD LYS A 27 4.037 -2.981 -3.677 1.00 9.02 C ATOM 424 CE LYS A 27 4.254 -3.119 -2.169 1.00 12.90 C ATOM 425 NZ LYS A 27 5.288 -4.145 -1.908 1.00 15.47 N ATOM 0 H LYS A 27 0.373 -2.140 -5.513 1.00 2.64 H new ATOM 0 HA LYS A 27 1.680 0.257 -5.175 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.618 -2.535 -5.969 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.758 -1.228 -5.717 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.054 -1.095 -3.333 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.955 -2.434 -3.596 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.799 -3.951 -4.113 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.950 -2.631 -4.158 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.562 -2.162 -1.747 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.320 -3.397 -1.681 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.507 -4.166 -0.892 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.935 -5.077 -2.205 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.149 -3.914 -2.443 1.00 15.47 H new ATOM 439 N ALA A 28 1.410 -0.518 -8.251 1.00 6.61 N ATOM 440 CA ALA A 28 1.514 -0.039 -9.594 1.00 7.74 C ATOM 441 C ALA A 28 1.028 1.354 -9.799 1.00 9.17 C ATOM 442 O ALA A 28 1.581 2.030 -10.666 1.00 11.45 O ATOM 443 CB ALA A 28 0.686 -0.940 -10.527 1.00 7.68 C ATOM 0 H ALA A 28 0.720 -1.264 -8.162 1.00 6.61 H new ATOM 0 HA ALA A 28 2.581 -0.056 -9.817 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.766 -0.574 -11.551 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.064 -1.961 -10.476 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.359 -0.923 -10.216 1.00 7.68 H new ATOM 449 N LYS A 29 0.076 1.821 -8.972 1.00 8.96 N ATOM 450 CA LYS A 29 -0.543 3.105 -9.090 1.00 7.90 C ATOM 451 C LYS A 29 0.235 4.027 -8.215 1.00 6.92 C ATOM 452 O LYS A 29 0.260 5.237 -8.435 1.00 6.87 O ATOM 453 CB LYS A 29 -2.009 2.912 -8.665 1.00 10.28 C ATOM 454 CG LYS A 29 -2.760 1.865 -9.491 1.00 14.94 C ATOM 455 CD LYS A 29 -4.160 1.698 -8.898 1.00 19.69 C ATOM 456 CE LYS A 29 -4.802 0.347 -9.221 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.335 0.413 -10.600 1.00 24.98 N ATOM 0 H LYS A 29 -0.279 1.278 -8.185 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.545 3.534 -10.092 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.038 2.621 -7.615 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.529 3.866 -8.746 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.824 2.178 -10.533 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.226 0.915 -9.476 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.104 1.815 -7.816 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.802 2.495 -9.272 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.068 -0.454 -9.134 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.601 0.126 -8.514 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.778 -0.496 -10.845 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.044 1.172 -10.662 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.558 0.609 -11.263 1.00 24.98 H new ATOM 471 N ILE A 30 0.992 3.508 -7.232 1.00 4.57 N ATOM 472 CA ILE A 30 1.979 4.229 -6.490 1.00 5.58 C ATOM 473 C ILE A 30 3.235 4.476 -7.253 1.00 7.26 C ATOM 474 O ILE A 30 3.708 5.611 -7.299 1.00 9.46 O ATOM 475 CB ILE A 30 2.296 3.660 -5.139 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.045 3.569 -4.249 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.406 4.380 -4.356 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.317 2.764 -2.979 1.00 2.00 C ATOM 0 H ILE A 30 0.911 2.534 -6.940 1.00 4.57 H new ATOM 0 HA ILE A 30 1.492 5.189 -6.316 1.00 5.58 H new ATOM 0 HB ILE A 30 2.677 2.667 -5.375 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.714 4.572 -3.981 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.233 3.105 -4.808 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.553 3.886 -3.395 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.334 4.347 -4.927 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.119 5.418 -4.190 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.411 2.721 -2.375 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.623 1.753 -3.248 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.112 3.243 -2.408 1.00 2.00 H new ATOM 490 N GLN A 31 3.818 3.513 -7.989 1.00 7.06 N ATOM 491 CA GLN A 31 4.862 3.679 -8.953 1.00 8.67 C ATOM 492 C GLN A 31 4.540 4.632 -10.052 1.00 10.90 C ATOM 493 O GLN A 31 5.355 5.449 -10.478 1.00 9.63 O ATOM 494 CB GLN A 31 5.229 2.279 -9.473 1.00 9.12 C ATOM 495 CG GLN A 31 6.510 2.313 -10.310 1.00 10.76 C ATOM 496 CD GLN A 31 7.026 0.931 -10.686 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.493 -0.171 -10.566 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.305 0.980 -11.144 1.00 14.76 N ATOM 0 H GLN A 31 3.534 2.537 -7.901 1.00 7.06 H new ATOM 0 HA GLN A 31 5.718 4.147 -8.467 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.360 1.599 -8.631 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.409 1.886 -10.075 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.325 2.883 -11.220 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.284 2.842 -9.754 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.773 1.879 -11.254 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.796 0.117 -11.378 1.00 14.76 H new ATOM 507 N ASP A 32 3.275 4.796 -10.478 1.00 10.93 N ATOM 508 CA ASP A 32 2.785 5.679 -11.491 1.00 14.01 C ATOM 509 C ASP A 32 2.832 7.073 -10.967 1.00 14.04 C ATOM 510 O ASP A 32 3.496 7.897 -11.594 1.00 13.39 O ATOM 511 CB ASP A 32 1.326 5.419 -11.901 1.00 18.01 C ATOM 512 CG ASP A 32 1.030 6.074 -13.242 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.749 5.707 -14.209 1.00 26.29 O ATOM 514 OD2 ASP A 32 0.253 7.066 -13.278 1.00 25.17 O ATOM 0 H ASP A 32 2.517 4.251 -10.067 1.00 10.93 H new ATOM 0 HA ASP A 32 3.417 5.515 -12.364 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.145 4.346 -11.965 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.652 5.812 -11.140 1.00 18.01 H new ATOM 519 N LYS A 33 2.235 7.307 -9.784 1.00 14.22 N ATOM 520 CA LYS A 33 2.416 8.594 -9.188 1.00 14.00 C ATOM 521 C LYS A 33 3.790 8.958 -8.739 1.00 12.37 C ATOM 522 O LYS A 33 4.320 9.981 -9.170 1.00 12.17 O ATOM 523 CB LYS A 33 1.508 8.548 -7.948 1.00 18.62 C ATOM 524 CG LYS A 33 -0.001 8.614 -8.189 1.00 24.00 C ATOM 525 CD LYS A 33 -0.658 9.057 -6.879 1.00 27.61 C ATOM 526 CE LYS A 33 -2.085 9.603 -6.963 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.237 10.948 -7.562 1.00 30.06 N ATOM 0 H LYS A 33 1.658 6.646 -9.264 1.00 14.22 H new ATOM 0 HA LYS A 33 2.192 9.346 -9.945 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.724 7.629 -7.404 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.783 9.377 -7.296 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.231 9.317 -8.990 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.382 7.641 -8.499 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.661 8.206 -6.198 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.029 9.824 -6.428 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -2.687 8.901 -7.540 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.502 9.627 -5.956 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.242 11.214 -7.567 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.698 11.640 -7.003 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.877 10.936 -8.538 1.00 30.06 H new ATOM 541 N GLU A 34 4.404 8.200 -7.813 1.00 10.11 N ATOM 542 CA GLU A 34 5.613 8.683 -7.222 1.00 10.07 C ATOM 543 C GLU A 34 6.922 8.208 -7.755 1.00 9.32 C ATOM 544 O GLU A 34 7.996 8.729 -7.461 1.00 11.61 O ATOM 545 CB GLU A 34 5.558 8.239 -5.750 1.00 14.77 C ATOM 546 CG GLU A 34 4.419 8.859 -4.938 1.00 18.75 C ATOM 547 CD GLU A 34 4.520 10.367 -4.753 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.539 10.950 -4.296 1.00 21.95 O ATOM 549 OE2 GLU A 34 3.513 11.003 -5.164 1.00 25.19 O ATOM 0 H GLU A 34 4.081 7.290 -7.484 1.00 10.11 H new ATOM 0 HA GLU A 34 5.617 9.752 -7.432 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.462 7.154 -5.715 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.505 8.491 -5.273 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.473 8.629 -5.429 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.392 8.387 -3.956 1.00 18.75 H new ATOM 556 N GLY A 35 6.933 7.165 -8.603 1.00 7.22 N ATOM 557 CA GLY A 35 8.087 6.528 -9.158 1.00 6.29 C ATOM 558 C GLY A 35 8.844 5.647 -8.225 1.00 6.93 C ATOM 559 O GLY A 35 10.065 5.557 -8.341 1.00 7.41 O ATOM 0 H GLY A 35 6.066 6.734 -8.925 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.775 5.935 -10.018 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.762 7.299 -9.531 1.00 6.29 H new ATOM 563 N ILE A 36 8.146 5.090 -7.218 1.00 5.86 N ATOM 564 CA ILE A 36 8.769 4.317 -6.189 1.00 6.07 C ATOM 565 C ILE A 36 8.509 2.876 -6.467 1.00 6.36 C ATOM 566 O ILE A 36 7.349 2.474 -6.393 1.00 6.18 O ATOM 567 CB ILE A 36 8.357 4.670 -4.790 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.602 6.162 -4.508 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.122 3.814 -3.766 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.299 6.691 -3.107 1.00 9.49 C ATOM 0 H ILE A 36 7.135 5.178 -7.117 1.00 5.86 H new ATOM 0 HA ILE A 36 9.834 4.547 -6.221 1.00 6.07 H new ATOM 0 HB ILE A 36 7.291 4.466 -4.695 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.649 6.374 -4.725 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.007 6.737 -5.217 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.809 4.086 -2.758 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.908 2.760 -3.941 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.193 3.989 -3.873 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.522 7.757 -3.065 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.245 6.531 -2.878 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.913 6.163 -2.378 1.00 9.49 H new ATOM 582 N PRO A 37 9.440 2.058 -6.861 1.00 8.65 N ATOM 583 CA PRO A 37 9.043 0.776 -7.365 1.00 9.18 C ATOM 584 C PRO A 37 8.640 -0.234 -6.346 1.00 9.85 C ATOM 585 O PRO A 37 8.812 0.034 -5.158 1.00 8.51 O ATOM 586 CB PRO A 37 10.284 0.443 -8.192 1.00 11.42 C ATOM 587 CG PRO A 37 11.456 1.020 -7.383 1.00 9.27 C ATOM 588 CD PRO A 37 10.868 2.336 -6.851 1.00 8.33 C ATOM 0 HA PRO A 37 8.110 0.778 -7.928 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.390 -0.633 -8.331 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.230 0.889 -9.185 1.00 11.42 H new ATOM 0 HG2 PRO A 37 11.760 0.354 -6.575 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.335 1.189 -8.005 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.231 2.569 -5.850 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.123 3.183 -7.488 1.00 8.33 H new ATOM 596 N PRO A 38 8.026 -1.340 -6.646 1.00 8.71 N ATOM 597 CA PRO A 38 7.222 -2.036 -5.684 1.00 9.08 C ATOM 598 C PRO A 38 7.992 -2.778 -4.647 1.00 9.28 C ATOM 599 O PRO A 38 7.439 -3.050 -3.582 1.00 6.50 O ATOM 600 CB PRO A 38 6.329 -2.949 -6.521 1.00 10.31 C ATOM 601 CG PRO A 38 7.127 -3.209 -7.808 1.00 10.81 C ATOM 602 CD PRO A 38 7.831 -1.855 -7.993 1.00 12.00 C ATOM 0 HA PRO A 38 6.652 -1.330 -5.080 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.112 -3.879 -5.996 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.372 -2.475 -6.738 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.835 -4.030 -7.696 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.482 -3.457 -8.651 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.783 -1.973 -8.511 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.225 -1.174 -8.591 1.00 12.00 H new ATOM 610 N ASP A 39 9.257 -3.050 -5.012 1.00 11.20 N ATOM 611 CA ASP A 39 10.232 -3.724 -4.212 1.00 14.96 C ATOM 612 C ASP A 39 10.957 -2.853 -3.245 1.00 13.99 C ATOM 613 O ASP A 39 11.622 -3.461 -2.407 1.00 13.75 O ATOM 614 CB ASP A 39 11.181 -4.538 -5.109 1.00 24.16 C ATOM 615 CG ASP A 39 12.002 -3.711 -6.087 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.493 -3.100 -7.065 1.00 35.55 O ATOM 617 OD2 ASP A 39 13.244 -3.718 -5.874 1.00 34.22 O ATOM 0 H ASP A 39 9.622 -2.781 -5.926 1.00 11.20 H new ATOM 0 HA ASP A 39 9.682 -4.411 -3.569 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.862 -5.105 -4.474 1.00 24.16 H new ATOM 0 HB3 ASP A 39 10.593 -5.263 -5.672 1.00 24.16 H new ATOM 622 N GLN A 40 10.921 -1.522 -3.435 1.00 11.60 N ATOM 623 CA GLN A 40 11.604 -0.632 -2.549 1.00 10.76 C ATOM 624 C GLN A 40 10.725 -0.514 -1.352 1.00 8.01 C ATOM 625 O GLN A 40 11.273 -0.296 -0.272 1.00 8.96 O ATOM 626 CB GLN A 40 11.858 0.704 -3.268 1.00 11.14 C ATOM 627 CG GLN A 40 12.898 1.458 -2.437 1.00 14.85 C ATOM 628 CD GLN A 40 13.229 2.765 -3.144 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.444 3.494 -3.748 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.478 3.260 -2.936 1.00 18.16 N ATOM 0 H GLN A 40 10.422 -1.064 -4.198 1.00 11.60 H new ATOM 0 HA GLN A 40 12.587 -0.986 -2.240 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.221 0.535 -4.282 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.937 1.280 -3.351 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.512 1.656 -1.437 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.797 0.854 -2.318 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.172 2.701 -2.441 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.721 4.191 -3.275 1.00 18.16 H new ATOM 639 N GLN A 41 9.386 -0.598 -1.450 1.00 6.52 N ATOM 640 CA GLN A 41 8.483 -0.300 -0.382 1.00 3.87 C ATOM 641 C GLN A 41 7.748 -1.470 0.175 1.00 4.79 C ATOM 642 O GLN A 41 7.836 -2.566 -0.377 1.00 6.34 O ATOM 643 CB GLN A 41 7.423 0.690 -0.896 1.00 4.20 C ATOM 644 CG GLN A 41 6.559 0.191 -2.056 1.00 3.20 C ATOM 645 CD GLN A 41 5.726 1.230 -2.793 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.501 1.140 -2.849 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.354 2.230 -3.467 1.00 7.13 N ATOM 0 H GLN A 41 8.914 -0.885 -2.307 1.00 6.52 H new ATOM 0 HA GLN A 41 9.107 0.097 0.419 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.768 0.956 -0.067 1.00 4.20 H new ATOM 0 HB3 GLN A 41 7.927 1.604 -1.209 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.212 -0.295 -2.780 1.00 3.20 H new ATOM 0 HG3 GLN A 41 5.884 -0.574 -1.671 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.370 2.313 -3.427 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.809 2.897 -4.013 1.00 7.13 H new ATOM 656 N ARG A 42 6.965 -1.195 1.233 1.00 5.73 N ATOM 657 CA ARG A 42 6.029 -2.135 1.767 1.00 6.97 C ATOM 658 C ARG A 42 4.709 -1.472 1.962 1.00 7.15 C ATOM 659 O ARG A 42 4.808 -0.293 2.301 1.00 7.33 O ATOM 660 CB ARG A 42 6.502 -2.643 3.139 1.00 13.23 C ATOM 661 CG ARG A 42 7.935 -3.165 3.016 1.00 21.27 C ATOM 662 CD ARG A 42 8.642 -3.398 4.353 1.00 26.14 C ATOM 663 NE ARG A 42 7.852 -4.363 5.169 1.00 32.26 N ATOM 664 CZ ARG A 42 7.560 -4.162 6.487 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.908 -3.129 7.309 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.664 -5.044 7.019 1.00 36.39 N ATOM 0 H ARG A 42 6.982 -0.303 1.727 1.00 5.73 H new ATOM 0 HA ARG A 42 5.947 -2.967 1.067 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.457 -1.839 3.873 1.00 13.23 H new ATOM 0 HB3 ARG A 42 5.843 -3.435 3.494 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.921 -4.102 2.459 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.518 -2.455 2.430 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.647 -3.785 4.183 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.750 -2.455 4.889 1.00 26.14 H new ATOM 0 HE ARG A 42 7.513 -5.214 4.721 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.470 -2.358 6.949 1.00 35.30 H new ATOM 0 HH12 ARG A 42 7.606 -3.128 8.283 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.268 -5.782 6.437 1.00 36.39 H new ATOM 0 HH22 ARG A 42 6.390 -4.965 7.998 1.00 36.39 H new ATOM 680 N LEU A 43 3.558 -2.146 1.792 1.00 4.65 N ATOM 681 CA LEU A 43 2.300 -1.557 2.133 1.00 3.51 C ATOM 682 C LEU A 43 1.811 -2.268 3.347 1.00 5.56 C ATOM 683 O LEU A 43 1.784 -3.497 3.409 1.00 4.19 O ATOM 684 CB LEU A 43 1.393 -1.659 0.895 1.00 3.74 C ATOM 685 CG LEU A 43 1.425 -0.361 0.071 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.615 -0.672 -1.199 1.00 6.41 C ATOM 687 CD2 LEU A 43 0.893 0.886 0.796 1.00 9.55 C ATOM 0 H LEU A 43 3.498 -3.094 1.420 1.00 4.65 H new ATOM 0 HA LEU A 43 2.343 -0.498 2.386 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.715 -2.495 0.274 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.370 -1.869 1.207 1.00 3.74 H new ATOM 0 HG LEU A 43 2.459 -0.089 -0.139 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.592 0.209 -1.841 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.081 -1.499 -1.735 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.403 -0.947 -0.923 1.00 6.41 H new ATOM 0 HD21 LEU A 43 0.958 1.748 0.132 1.00 9.55 H new ATOM 0 HD22 LEU A 43 -0.147 0.725 1.082 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.490 1.070 1.689 1.00 9.55 H new ATOM 699 N ILE A 44 1.345 -1.420 4.281 1.00 4.58 N ATOM 700 CA ILE A 44 1.008 -1.778 5.624 1.00 5.55 C ATOM 701 C ILE A 44 -0.428 -1.400 5.740 1.00 5.46 C ATOM 702 O ILE A 44 -0.882 -0.362 5.262 1.00 6.04 O ATOM 703 CB ILE A 44 1.848 -1.026 6.614 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.336 -1.099 6.233 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.564 -1.596 8.014 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.964 -2.490 6.293 1.00 13.90 C ATOM 0 H ILE A 44 1.195 -0.430 4.088 1.00 4.58 H new ATOM 0 HA ILE A 44 1.185 -2.833 5.835 1.00 5.55 H new ATOM 0 HB ILE A 44 1.591 0.033 6.611 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.453 -0.710 5.222 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.895 -0.438 6.895 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.164 -1.064 8.752 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.507 -1.473 8.249 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.819 -2.656 8.034 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.014 -2.428 6.006 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.888 -2.880 7.308 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.439 -3.156 5.608 1.00 13.90 H new ATOM 718 N PHE A 45 -1.218 -2.205 6.473 1.00 6.75 N ATOM 719 CA PHE A 45 -2.516 -1.932 7.007 1.00 4.70 C ATOM 720 C PHE A 45 -2.645 -2.262 8.455 1.00 6.34 C ATOM 721 O PHE A 45 -2.630 -3.423 8.861 1.00 5.45 O ATOM 722 CB PHE A 45 -3.653 -2.621 6.233 1.00 5.51 C ATOM 723 CG PHE A 45 -4.942 -1.978 6.613 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.215 -0.682 6.243 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.931 -2.722 7.211 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.506 -0.249 6.436 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.232 -2.279 7.272 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.551 -0.981 6.947 1.00 6.84 C ATOM 0 H PHE A 45 -0.911 -3.147 6.716 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.619 -0.853 6.888 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.488 -2.533 5.159 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.678 -3.686 6.465 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.456 -0.038 5.823 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.680 -3.679 7.644 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.721 0.772 6.157 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.013 -2.959 7.579 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.541 -0.571 7.082 1.00 6.84 H new ATOM 738 N ALA A 46 -2.559 -1.198 9.273 1.00 6.53 N ATOM 739 CA ALA A 46 -2.361 -1.240 10.689 1.00 7.15 C ATOM 740 C ALA A 46 -1.040 -1.844 11.020 1.00 9.00 C ATOM 741 O ALA A 46 0.021 -1.256 10.819 1.00 11.15 O ATOM 742 CB ALA A 46 -3.544 -1.894 11.422 1.00 8.99 C ATOM 0 H ALA A 46 -2.633 -0.244 8.920 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.334 -0.216 11.061 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.348 -1.903 12.494 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.453 -1.326 11.224 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.671 -2.917 11.068 1.00 8.99 H new ATOM 748 N GLY A 47 -1.041 -3.085 11.540 1.00 9.35 N ATOM 749 CA GLY A 47 0.141 -3.826 11.854 1.00 11.68 C ATOM 750 C GLY A 47 0.407 -4.870 10.825 1.00 11.14 C ATOM 751 O GLY A 47 1.559 -5.296 10.776 1.00 13.93 O ATOM 0 H GLY A 47 -1.901 -3.592 11.750 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.993 -3.149 11.918 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.032 -4.294 12.832 1.00 11.68 H new ATOM 755 N LYS A 48 -0.636 -5.256 10.068 1.00 10.47 N ATOM 756 CA LYS A 48 -0.587 -6.380 9.185 1.00 8.82 C ATOM 757 C LYS A 48 0.166 -5.895 7.994 1.00 7.68 C ATOM 758 O LYS A 48 -0.036 -4.865 7.353 1.00 6.47 O ATOM 759 CB LYS A 48 -1.981 -6.884 8.776 1.00 9.74 C ATOM 760 CG LYS A 48 -1.653 -8.169 8.014 1.00 14.14 C ATOM 761 CD LYS A 48 -2.841 -9.132 7.987 1.00 16.32 C ATOM 762 CE LYS A 48 -3.211 -9.833 9.296 1.00 20.04 C ATOM 763 NZ LYS A 48 -3.993 -11.027 8.906 1.00 23.92 N ATOM 0 H LYS A 48 -1.535 -4.775 10.070 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.113 -7.232 9.672 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.614 -7.075 9.642 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.507 -6.163 8.150 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.362 -7.922 6.993 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.798 -8.659 8.479 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.715 -8.579 7.643 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.635 -9.899 7.241 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.318 -10.115 9.854 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.795 -9.176 9.940 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.276 -11.550 9.759 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.842 -10.731 8.384 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.411 -11.641 8.301 1.00 23.92 H new ATOM 777 N GLN A 49 1.274 -6.602 7.706 1.00 8.89 N ATOM 778 CA GLN A 49 2.073 -6.261 6.570 1.00 7.18 C ATOM 779 C GLN A 49 1.528 -7.021 5.410 1.00 8.23 C ATOM 780 O GLN A 49 1.083 -8.163 5.512 1.00 9.70 O ATOM 781 CB GLN A 49 3.560 -6.487 6.889 1.00 11.67 C ATOM 782 CG GLN A 49 3.905 -7.929 7.263 1.00 15.82 C ATOM 783 CD GLN A 49 5.232 -7.895 8.007 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.219 -7.709 7.297 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.244 -8.079 9.355 1.00 20.67 N ATOM 0 H GLN A 49 1.612 -7.396 8.249 1.00 8.89 H new ATOM 0 HA GLN A 49 2.023 -5.205 6.307 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.155 -6.195 6.024 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.848 -5.831 7.710 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.124 -8.362 7.888 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.980 -8.551 6.371 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.369 -8.226 9.857 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.128 -8.069 9.863 1.00 20.67 H new ATOM 794 N LEU A 50 1.408 -6.421 4.212 1.00 6.51 N ATOM 795 CA LEU A 50 0.565 -6.909 3.166 1.00 7.41 C ATOM 796 C LEU A 50 1.333 -7.545 2.059 1.00 8.27 C ATOM 797 O LEU A 50 2.350 -6.992 1.643 1.00 8.34 O ATOM 798 CB LEU A 50 -0.314 -5.796 2.571 1.00 7.13 C ATOM 799 CG LEU A 50 -1.130 -4.961 3.572 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.065 -4.004 2.813 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.056 -5.729 4.531 1.00 8.14 C ATOM 0 H LEU A 50 1.913 -5.570 3.964 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.066 -7.663 3.636 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.327 -5.120 2.005 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.005 -6.249 1.861 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.354 -4.481 4.168 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.641 -3.415 3.527 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.473 -3.337 2.187 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.745 -4.581 2.187 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.572 -5.023 5.182 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.789 -6.293 3.955 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.464 -6.415 5.137 1.00 8.14 H new ATOM 813 N GLU A 51 1.040 -8.781 1.618 1.00 9.43 N ATOM 814 CA GLU A 51 1.736 -9.559 0.641 1.00 11.90 C ATOM 815 C GLU A 51 1.339 -8.997 -0.681 1.00 11.49 C ATOM 816 O GLU A 51 0.223 -8.524 -0.887 1.00 9.88 O ATOM 817 CB GLU A 51 1.298 -11.032 0.576 1.00 16.56 C ATOM 818 CG GLU A 51 1.561 -11.851 1.841 1.00 26.06 C ATOM 819 CD GLU A 51 2.998 -11.837 2.342 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.888 -12.335 1.603 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.249 -11.315 3.461 1.00 32.13 O ATOM 0 H GLU A 51 0.232 -9.284 1.985 1.00 9.43 H new ATOM 0 HA GLU A 51 2.796 -9.522 0.892 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.231 -11.067 0.356 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.811 -11.510 -0.259 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.914 -11.479 2.635 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.271 -12.884 1.651 1.00 26.06 H new ATOM 828 N ASP A 52 2.248 -8.996 -1.673 1.00 12.71 N ATOM 829 CA ASP A 52 1.968 -8.308 -2.895 1.00 16.56 C ATOM 830 C ASP A 52 0.840 -8.919 -3.653 1.00 15.83 C ATOM 831 O ASP A 52 -0.103 -8.200 -3.978 1.00 17.21 O ATOM 832 CB ASP A 52 3.167 -8.249 -3.856 1.00 21.05 C ATOM 833 CG ASP A 52 4.353 -7.460 -3.318 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.337 -6.201 -3.362 1.00 28.37 O ATOM 835 OD2 ASP A 52 5.341 -8.069 -2.829 1.00 25.82 O ATOM 0 H ASP A 52 3.156 -9.460 -1.633 1.00 12.71 H new ATOM 0 HA ASP A 52 1.710 -7.301 -2.566 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.491 -9.265 -4.079 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.844 -7.804 -4.797 1.00 21.05 H new ATOM 840 N GLY A 53 0.824 -10.257 -3.787 1.00 15.00 N ATOM 841 CA GLY A 53 -0.211 -10.990 -4.447 1.00 11.77 C ATOM 842 C GLY A 53 -1.329 -11.411 -3.557 1.00 11.10 C ATOM 843 O GLY A 53 -1.696 -12.583 -3.622 1.00 11.25 O ATOM 0 H GLY A 53 1.565 -10.854 -3.419 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.615 -10.378 -5.254 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.225 -11.877 -4.907 1.00 11.77 H new ATOM 847 N ARG A 54 -1.810 -10.557 -2.635 1.00 8.53 N ATOM 848 CA ARG A 54 -3.023 -10.785 -1.914 1.00 9.05 C ATOM 849 C ARG A 54 -3.918 -9.610 -2.107 1.00 8.96 C ATOM 850 O ARG A 54 -3.500 -8.488 -2.392 1.00 11.60 O ATOM 851 CB ARG A 54 -2.906 -10.988 -0.394 1.00 7.97 C ATOM 852 CG ARG A 54 -2.241 -12.334 -0.097 1.00 9.62 C ATOM 853 CD ARG A 54 -3.150 -13.545 -0.315 1.00 12.20 C ATOM 854 NE ARG A 54 -2.324 -14.759 -0.060 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.745 -16.049 -0.206 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.998 -16.342 -0.660 1.00 23.38 N ATOM 857 NH2 ARG A 54 -1.978 -17.132 0.114 1.00 25.50 N ATOM 0 H ARG A 54 -1.343 -9.685 -2.385 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.396 -11.725 -2.322 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.322 -10.179 0.046 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.895 -10.952 0.063 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.359 -12.438 -0.729 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.895 -12.335 0.937 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.006 -13.512 0.359 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.545 -13.553 -1.331 1.00 12.20 H new ATOM 0 HE ARG A 54 -1.363 -14.614 0.250 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.643 -15.589 -0.899 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.290 -17.314 -0.761 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -1.037 -16.999 0.484 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.346 -18.074 -0.017 1.00 25.50 H new ATOM 871 N THR A 55 -5.245 -9.742 -1.934 1.00 9.05 N ATOM 872 CA THR A 55 -6.114 -8.633 -2.176 1.00 9.03 C ATOM 873 C THR A 55 -6.420 -7.746 -1.019 1.00 8.15 C ATOM 874 O THR A 55 -6.271 -8.098 0.150 1.00 5.91 O ATOM 875 CB THR A 55 -7.442 -9.032 -2.747 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.214 -9.993 -2.041 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.123 -9.843 -4.014 1.00 11.71 C ATOM 0 H THR A 55 -5.709 -10.599 -1.633 1.00 9.05 H new ATOM 0 HA THR A 55 -5.507 -8.072 -2.886 1.00 9.03 H new ATOM 0 HB THR A 55 -7.992 -8.093 -2.801 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.634 -10.727 -1.748 1.00 11.95 H new ATOM 0 HG21 THR A 55 -8.052 -10.167 -4.482 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.562 -9.222 -4.712 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.528 -10.716 -3.747 1.00 11.71 H new ATOM 885 N LEU A 56 -6.950 -6.562 -1.376 1.00 6.91 N ATOM 886 CA LEU A 56 -7.630 -5.681 -0.478 1.00 8.29 C ATOM 887 C LEU A 56 -8.749 -6.349 0.245 1.00 8.05 C ATOM 888 O LEU A 56 -8.840 -6.314 1.471 1.00 10.17 O ATOM 889 CB LEU A 56 -8.052 -4.394 -1.207 1.00 6.60 C ATOM 890 CG LEU A 56 -6.926 -3.510 -1.771 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.427 -2.564 -2.875 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.573 -2.568 -0.608 1.00 9.85 C ATOM 0 H LEU A 56 -6.903 -6.204 -2.330 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.931 -5.392 0.307 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.710 -4.671 -2.031 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.642 -3.791 -0.517 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.127 -4.140 -2.162 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.597 -1.961 -3.242 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.840 -3.150 -3.696 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.200 -1.910 -2.471 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.773 -1.894 -0.915 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.452 -1.986 -0.332 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.243 -3.155 0.249 1.00 9.85 H new ATOM 904 N SER A 57 -9.593 -7.164 -0.413 1.00 8.92 N ATOM 905 CA SER A 57 -10.527 -8.039 0.224 1.00 9.00 C ATOM 906 C SER A 57 -10.010 -9.018 1.221 1.00 9.44 C ATOM 907 O SER A 57 -10.562 -9.152 2.312 1.00 10.91 O ATOM 908 CB SER A 57 -11.450 -8.764 -0.770 1.00 10.32 C ATOM 909 OG SER A 57 -12.714 -9.044 -0.188 1.00 13.59 O ATOM 0 H SER A 57 -9.626 -7.215 -1.431 1.00 8.92 H new ATOM 0 HA SER A 57 -11.088 -7.316 0.816 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.585 -8.149 -1.660 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.982 -9.694 -1.093 1.00 10.32 H new ATOM 0 HG SER A 57 -13.281 -9.504 -0.842 1.00 13.59 H new ATOM 915 N ASP A 58 -8.871 -9.685 0.960 1.00 9.11 N ATOM 916 CA ASP A 58 -8.268 -10.635 1.842 1.00 7.91 C ATOM 917 C ASP A 58 -7.960 -10.087 3.193 1.00 9.12 C ATOM 918 O ASP A 58 -8.195 -10.697 4.234 1.00 8.61 O ATOM 919 CB ASP A 58 -6.950 -11.185 1.272 1.00 8.41 C ATOM 920 CG ASP A 58 -7.289 -12.232 0.220 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.001 -13.243 0.460 1.00 11.70 O ATOM 922 OD2 ASP A 58 -6.814 -12.095 -0.939 1.00 10.05 O ATOM 0 H ASP A 58 -8.347 -9.556 0.094 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.017 -11.422 1.936 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.361 -10.380 0.832 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.346 -11.625 2.066 1.00 8.41 H new ATOM 927 N TYR A 59 -7.491 -8.826 3.220 1.00 7.97 N ATOM 928 CA TYR A 59 -7.223 -8.083 4.412 1.00 8.45 C ATOM 929 C TYR A 59 -8.413 -7.408 5.003 1.00 10.98 C ATOM 930 O TYR A 59 -8.340 -7.020 6.168 1.00 12.95 O ATOM 931 CB TYR A 59 -6.083 -7.111 4.066 1.00 7.94 C ATOM 932 CG TYR A 59 -4.882 -7.869 3.616 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.301 -8.813 4.428 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.291 -7.652 2.393 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.112 -9.422 4.102 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.138 -8.282 1.988 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.548 -9.147 2.879 1.00 6.76 C ATOM 938 OH TYR A 59 -1.465 -9.932 2.430 1.00 7.63 O ATOM 0 H TYR A 59 -7.289 -8.300 2.370 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.928 -8.765 5.210 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.405 -6.426 3.282 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.835 -6.505 4.937 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.793 -9.085 5.350 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.757 -6.951 1.716 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.632 -10.101 4.791 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.714 -8.105 1.011 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.542 -10.837 2.798 1.00 7.63 H new ATOM 948 N ASN A 60 -9.543 -7.296 4.282 1.00 12.38 N ATOM 949 CA ASN A 60 -10.629 -6.447 4.662 1.00 13.94 C ATOM 950 C ASN A 60 -10.319 -4.993 4.765 1.00 14.16 C ATOM 951 O ASN A 60 -10.727 -4.349 5.730 1.00 14.26 O ATOM 952 CB ASN A 60 -11.399 -6.866 5.926 1.00 19.23 C ATOM 953 CG ASN A 60 -11.908 -8.281 5.690 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.312 -9.297 6.042 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.153 -8.365 5.148 1.00 24.09 N ATOM 0 H ASN A 60 -9.706 -7.808 3.415 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.275 -6.599 3.797 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.751 -6.831 6.802 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.228 -6.185 6.116 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.598 -9.275 5.031 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.641 -7.518 4.858 1.00 24.09 H new ATOM 962 N ILE A 61 -9.729 -4.424 3.699 1.00 11.08 N ATOM 963 CA ILE A 61 -9.430 -3.028 3.616 1.00 11.78 C ATOM 964 C ILE A 61 -10.693 -2.466 3.060 1.00 13.74 C ATOM 965 O ILE A 61 -11.142 -2.871 1.989 1.00 14.60 O ATOM 966 CB ILE A 61 -8.108 -2.698 2.987 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.955 -3.271 3.829 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.950 -1.197 2.695 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.750 -3.761 3.028 1.00 11.42 C ATOM 0 H ILE A 61 -9.452 -4.950 2.870 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.203 -2.539 4.563 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.072 -3.181 2.011 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.620 -2.504 4.528 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.337 -4.100 4.425 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.976 -1.015 2.241 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.735 -0.875 2.011 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.027 -0.635 3.626 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.992 -4.146 3.710 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.063 -4.554 2.348 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.334 -2.933 2.453 1.00 11.42 H new ATOM 981 N GLN A 62 -11.339 -1.493 3.726 1.00 13.97 N ATOM 982 CA GLN A 62 -12.548 -0.848 3.319 1.00 15.52 C ATOM 983 C GLN A 62 -12.360 0.495 2.701 1.00 13.94 C ATOM 984 O GLN A 62 -11.247 0.967 2.472 1.00 12.15 O ATOM 985 CB GLN A 62 -13.668 -0.867 4.373 1.00 19.53 C ATOM 986 CG GLN A 62 -13.710 -2.226 5.076 1.00 26.38 C ATOM 987 CD GLN A 62 -14.830 -2.297 6.104 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.787 -1.713 7.186 1.00 33.23 O ATOM 989 NE2 GLN A 62 -16.027 -2.810 5.714 1.00 32.71 N ATOM 0 H GLN A 62 -10.990 -1.132 4.614 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.903 -1.486 2.510 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.502 -0.076 5.104 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.628 -0.666 3.898 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.846 -3.014 4.335 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.754 -2.411 5.566 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.105 -3.302 4.824 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.847 -2.703 6.312 1.00 32.71 H new ATOM 998 N LYS A 63 -13.444 1.172 2.284 1.00 11.73 N ATOM 999 CA LYS A 63 -13.450 2.410 1.567 1.00 11.97 C ATOM 1000 C LYS A 63 -12.873 3.503 2.399 1.00 10.41 C ATOM 1001 O LYS A 63 -12.910 3.461 3.628 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.882 2.865 1.239 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.950 2.977 2.329 1.00 16.98 C ATOM 1004 CD LYS A 63 -17.306 3.306 1.701 1.00 20.19 C ATOM 1005 CE LYS A 63 -18.460 3.075 2.679 1.00 23.42 C ATOM 1006 NZ LYS A 63 -18.497 4.020 3.817 1.00 25.97 N ATOM 0 H LYS A 63 -14.387 0.827 2.462 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.872 2.234 0.660 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.804 3.845 0.769 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -15.268 2.179 0.485 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -16.014 2.041 2.884 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -15.673 3.753 3.043 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -17.311 4.345 1.373 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -17.454 2.691 0.814 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -19.401 3.145 2.134 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -18.392 2.059 3.068 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -19.307 3.794 4.429 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.616 3.939 4.364 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -18.594 4.991 3.459 1.00 25.97 H new ATOM 1020 N GLU A 64 -12.201 4.461 1.736 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.552 5.617 2.272 1.00 10.94 C ATOM 1022 C GLU A 64 -10.644 5.402 3.435 1.00 9.74 C ATOM 1023 O GLU A 64 -10.624 6.222 4.351 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.541 6.738 2.631 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.418 7.135 1.442 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.508 8.132 1.808 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.217 9.349 1.960 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -15.709 7.756 1.850 1.00 32.61 O ATOM 0 H GLU A 64 -12.104 4.419 0.721 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.914 5.909 1.438 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -13.175 6.411 3.455 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.988 7.610 2.980 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.789 7.564 0.662 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.879 6.240 1.024 1.00 24.16 H new ATOM 1035 N SER A 65 -9.894 4.285 3.449 1.00 6.85 N ATOM 1036 CA SER A 65 -9.130 3.788 4.550 1.00 6.90 C ATOM 1037 C SER A 65 -7.683 3.988 4.254 1.00 4.72 C ATOM 1038 O SER A 65 -7.229 3.994 3.111 1.00 3.91 O ATOM 1039 CB SER A 65 -9.472 2.307 4.782 1.00 7.28 C ATOM 1040 OG SER A 65 -9.091 1.851 6.071 1.00 10.56 O ATOM 0 H SER A 65 -9.817 3.685 2.627 1.00 6.85 H new ATOM 0 HA SER A 65 -9.370 4.327 5.466 1.00 6.90 H new ATOM 0 HB2 SER A 65 -10.544 2.162 4.652 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.974 1.701 4.025 1.00 7.28 H new ATOM 0 HG SER A 65 -8.601 1.007 5.988 1.00 10.56 H new ATOM 1046 N THR A 66 -6.836 4.157 5.285 1.00 4.48 N ATOM 1047 CA THR A 66 -5.491 4.639 5.230 1.00 3.80 C ATOM 1048 C THR A 66 -4.515 3.519 5.341 1.00 4.60 C ATOM 1049 O THR A 66 -4.464 2.873 6.387 1.00 5.33 O ATOM 1050 CB THR A 66 -4.962 5.705 6.143 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.129 5.458 7.531 1.00 2.15 O ATOM 1052 CG2 THR A 66 -5.690 7.005 5.760 1.00 3.40 C ATOM 0 H THR A 66 -7.119 3.936 6.240 1.00 4.48 H new ATOM 0 HA THR A 66 -5.581 5.143 4.268 1.00 3.80 H new ATOM 0 HB THR A 66 -3.882 5.750 6.006 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.964 4.510 7.717 1.00 2.15 H new ATOM 0 HG21 THR A 66 -5.341 7.818 6.397 1.00 3.40 H new ATOM 0 HG22 THR A 66 -5.481 7.245 4.717 1.00 3.40 H new ATOM 0 HG23 THR A 66 -6.764 6.874 5.894 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.714 3.259 4.292 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.611 2.354 4.194 1.00 3.85 C ATOM 1062 C LEU A 67 -1.427 3.224 4.438 1.00 3.80 C ATOM 1063 O LEU A 67 -1.424 4.437 4.232 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.491 1.668 2.822 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.543 0.614 2.437 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.915 1.243 2.140 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.044 -0.369 1.365 1.00 8.12 C ATOM 0 H LEU A 67 -3.861 3.745 3.407 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.720 1.530 4.899 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.506 2.446 2.059 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.511 1.193 2.773 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.703 -0.011 3.316 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.624 0.460 1.873 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -5.273 1.770 3.024 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.822 1.946 1.312 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.831 -1.088 1.136 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.781 0.181 0.461 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -2.166 -0.898 1.737 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.374 2.624 5.022 1.00 2.94 N ATOM 1080 CA HIS A 68 0.855 3.300 5.298 1.00 4.17 C ATOM 1081 C HIS A 68 1.936 2.696 4.469 1.00 5.32 C ATOM 1082 O HIS A 68 2.115 1.479 4.451 1.00 7.70 O ATOM 1083 CB HIS A 68 1.335 3.224 6.757 1.00 5.57 C ATOM 1084 CG HIS A 68 0.289 3.505 7.795 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.452 3.239 9.139 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.868 4.213 7.704 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.594 3.793 9.809 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.404 4.400 8.962 1.00 16.30 N ATOM 0 H HIS A 68 -0.377 1.645 5.309 1.00 2.94 H new ATOM 0 HA HIS A 68 0.654 4.347 5.073 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.742 2.229 6.936 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.153 3.932 6.890 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.303 4.575 6.784 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.740 3.743 10.878 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.258 4.908 9.192 1.00 16.30 H new ATOM 1096 N LEU A 69 2.709 3.556 3.782 1.00 5.29 N ATOM 1097 CA LEU A 69 3.780 3.205 2.902 1.00 3.97 C ATOM 1098 C LEU A 69 5.092 3.481 3.551 1.00 5.07 C ATOM 1099 O LEU A 69 5.398 4.602 3.954 1.00 4.34 O ATOM 1100 CB LEU A 69 3.550 4.117 1.685 1.00 6.08 C ATOM 1101 CG LEU A 69 4.422 3.916 0.434 1.00 7.37 C ATOM 1102 CD1 LEU A 69 3.839 4.820 -0.666 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.916 4.255 0.572 1.00 6.87 C ATOM 0 H LEU A 69 2.576 4.565 3.847 1.00 5.29 H new ATOM 0 HA LEU A 69 3.798 2.149 2.634 1.00 3.97 H new ATOM 0 HB2 LEU A 69 2.509 4.008 1.383 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.679 5.148 2.016 1.00 6.08 H new ATOM 0 HG LEU A 69 4.393 2.848 0.220 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.428 4.711 -1.577 1.00 9.96 H new ATOM 0 HD12 LEU A 69 2.807 4.532 -0.864 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.869 5.859 -0.337 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.420 4.071 -0.377 1.00 6.87 H new ATOM 0 HD22 LEU A 69 6.027 5.304 0.845 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.361 3.630 1.346 1.00 6.87 H new ATOM 1115 N VAL A 70 5.945 2.453 3.713 1.00 4.29 N ATOM 1116 CA VAL A 70 7.197 2.629 4.380 1.00 6.26 C ATOM 1117 C VAL A 70 8.130 1.910 3.468 1.00 9.22 C ATOM 1118 O VAL A 70 7.755 0.989 2.744 1.00 9.36 O ATOM 1119 CB VAL A 70 7.269 2.151 5.800 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.845 3.212 6.830 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.383 0.904 5.960 1.00 8.54 C ATOM 0 H VAL A 70 5.768 1.504 3.383 1.00 4.29 H new ATOM 0 HA VAL A 70 7.427 3.684 4.531 1.00 6.26 H new ATOM 0 HB VAL A 70 8.315 1.921 6.001 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.922 2.796 7.834 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.497 4.081 6.746 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.814 3.512 6.640 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.432 0.553 6.991 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.352 1.156 5.711 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.736 0.119 5.292 1.00 8.54 H new ATOM 1131 N LEU A 71 9.384 2.388 3.376 1.00 12.71 N ATOM 1132 CA LEU A 71 10.369 1.744 2.563 1.00 16.06 C ATOM 1133 C LEU A 71 10.950 0.598 3.317 1.00 18.09 C ATOM 1134 O LEU A 71 10.866 0.467 4.538 1.00 19.26 O ATOM 1135 CB LEU A 71 11.546 2.635 2.131 1.00 17.10 C ATOM 1136 CG LEU A 71 11.163 3.898 1.343 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.325 4.897 1.473 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.731 3.586 -0.100 1.00 17.51 C ATOM 0 H LEU A 71 9.716 3.220 3.864 1.00 12.71 H new ATOM 0 HA LEU A 71 9.837 1.447 1.659 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.097 2.936 3.022 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.226 2.039 1.522 1.00 17.10 H new ATOM 0 HG LEU A 71 10.270 4.360 1.764 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.085 5.807 0.924 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.482 5.138 2.524 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.233 4.454 1.063 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.472 4.513 -0.611 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.551 3.098 -0.628 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.864 2.925 -0.086 1.00 17.51 H new ATOM 1150 N ARG A 72 11.416 -0.386 2.527 1.00 21.47 N ATOM 1151 CA ARG A 72 11.764 -1.651 3.094 1.00 25.83 C ATOM 1152 C ARG A 72 13.109 -1.543 3.726 1.00 27.74 C ATOM 1153 O ARG A 72 14.009 -1.105 3.010 1.00 30.65 O ATOM 1154 CB ARG A 72 11.782 -2.795 2.066 1.00 28.49 C ATOM 1155 CG ARG A 72 11.949 -4.210 2.625 1.00 31.79 C ATOM 1156 CD ARG A 72 11.711 -5.215 1.496 1.00 34.05 C ATOM 1157 NE ARG A 72 11.911 -6.493 2.236 1.00 35.08 N ATOM 1158 CZ ARG A 72 11.847 -7.760 1.732 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.755 -7.996 0.390 1.00 35.02 N ATOM 1160 NH2 ARG A 72 12.143 -8.814 2.546 1.00 34.97 N ATOM 0 H ARG A 72 11.550 -0.310 1.519 1.00 21.47 H new ATOM 0 HA ARG A 72 10.996 -1.896 3.828 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.852 -2.759 1.499 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.592 -2.608 1.361 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.949 -4.337 3.039 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.243 -4.381 3.438 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.711 -5.133 1.070 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.418 -5.094 0.675 1.00 34.05 H new ATOM 0 HE ARG A 72 12.119 -6.412 3.231 1.00 35.08 H new ATOM 0 HH11 ARG A 72 11.733 -7.214 -0.265 1.00 35.02 H new ATOM 0 HH12 ARG A 72 11.709 -8.954 0.043 1.00 35.02 H new ATOM 0 HH21 ARG A 72 12.408 -8.650 3.517 1.00 34.97 H new ATOM 0 HH22 ARG A 72 12.099 -9.766 2.183 1.00 34.97 H new ATOM 1174 N LEU A 73 13.342 -1.812 5.023 1.00 28.93 N ATOM 1175 CA LEU A 73 14.630 -1.713 5.636 1.00 30.76 C ATOM 1176 C LEU A 73 15.348 -3.018 5.615 1.00 32.18 C ATOM 1177 O LEU A 73 14.699 -3.927 5.100 1.00 32.31 O ATOM 1178 CB LEU A 73 14.433 -1.298 7.104 1.00 30.53 C ATOM 1179 CG LEU A 73 13.723 0.038 7.379 1.00 30.16 C ATOM 1180 CD1 LEU A 73 13.345 0.343 8.839 1.00 29.11 C ATOM 1181 CD2 LEU A 73 14.485 1.198 6.716 1.00 29.57 C ATOM 0 H LEU A 73 12.609 -2.109 5.667 1.00 28.93 H new ATOM 0 HA LEU A 73 15.221 -0.983 5.083 1.00 30.76 H new ATOM 0 HB2 LEU A 73 13.869 -2.086 7.603 1.00 30.53 H new ATOM 0 HB3 LEU A 73 15.414 -1.260 7.577 1.00 30.53 H new ATOM 0 HG LEU A 73 12.744 -0.077 6.913 1.00 30.16 H new ATOM 0 HD11 LEU A 73 12.852 1.314 8.892 1.00 29.11 H new ATOM 0 HD12 LEU A 73 12.669 -0.428 9.209 1.00 29.11 H new ATOM 0 HD13 LEU A 73 14.246 0.360 9.452 1.00 29.11 H new ATOM 0 HD21 LEU A 73 13.969 2.136 6.920 1.00 29.57 H new ATOM 0 HD22 LEU A 73 15.497 1.245 7.118 1.00 29.57 H new ATOM 0 HD23 LEU A 73 14.530 1.036 5.639 1.00 29.57 H new ATOM 1193 N ARG A 74 16.676 -3.113 5.803 1.00 33.82 N ATOM 1194 CA ARG A 74 17.449 -4.283 5.522 1.00 35.33 C ATOM 1195 C ARG A 74 17.557 -5.108 6.758 1.00 36.22 C ATOM 1196 O ARG A 74 18.128 -4.659 7.751 1.00 36.70 O ATOM 1197 CB ARG A 74 18.843 -3.976 4.949 1.00 36.91 C ATOM 1198 CG ARG A 74 19.647 -5.108 4.307 1.00 38.62 C ATOM 1199 CD ARG A 74 18.981 -5.781 3.105 1.00 39.75 C ATOM 1200 NE ARG A 74 18.820 -4.697 2.095 1.00 41.13 N ATOM 1201 CZ ARG A 74 18.344 -4.967 0.844 1.00 41.91 C ATOM 1202 NH1 ARG A 74 18.112 -6.236 0.397 1.00 42.75 N ATOM 1203 NH2 ARG A 74 18.284 -3.890 0.009 1.00 41.93 N ATOM 0 H ARG A 74 17.235 -2.341 6.166 1.00 33.82 H new ATOM 0 HA ARG A 74 16.926 -4.837 4.742 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.726 -3.191 4.202 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.446 -3.561 5.756 1.00 36.91 H new ATOM 0 HG2 ARG A 74 20.613 -4.713 3.992 1.00 38.62 H new ATOM 0 HG3 ARG A 74 19.844 -5.867 5.064 1.00 38.62 H new ATOM 0 HD2 ARG A 74 19.596 -6.593 2.717 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.018 -6.212 3.378 1.00 39.75 H new ATOM 0 HE ARG A 74 19.069 -3.739 2.342 1.00 41.13 H new ATOM 0 HH11 ARG A 74 18.295 -7.033 1.007 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.756 -6.387 -0.547 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.583 -2.972 0.338 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.940 -4.003 -0.945 1.00 41.93 H new ATOM 1217 N GLY A 75 16.984 -6.323 6.700 1.00 36.31 N ATOM 1218 CA GLY A 75 16.786 -7.118 7.872 1.00 36.07 C ATOM 1219 C GLY A 75 15.324 -7.230 8.138 1.00 36.16 C ATOM 1220 O GLY A 75 14.845 -6.728 9.154 1.00 36.26 O ATOM 0 H GLY A 75 16.656 -6.757 5.837 1.00 36.31 H new ATOM 0 HA2 GLY A 75 17.221 -8.108 7.734 1.00 36.07 H new ATOM 0 HA3 GLY A 75 17.291 -6.664 8.725 1.00 36.07 H new ATOM 1224 N GLY A 76 14.776 -7.968 7.156 1.00 36.05 N ATOM 1225 CA GLY A 76 13.557 -8.703 7.298 1.00 36.19 C ATOM 1226 C GLY A 76 13.227 -9.200 5.898 1.00 36.20 C ATOM 1227 O GLY A 76 13.200 -8.357 4.963 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.126 -10.442 5.710 1.00 36.27 O ATOM 0 H GLY A 76 15.196 -8.056 6.231 1.00 36.05 H new ATOM 0 HA2 GLY A 76 13.677 -9.534 7.993 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.760 -8.072 7.690 1.00 36.19 H new TER 1232 GLY A 76