USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 634 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 80 GLN : amide:sc= 1.67 K(o=2.9,f=0.64) USER MOD Set 1.2: A 102 THR OG1 : rot 117:sc= 1.25 USER MOD Set 2.1: A 30 THR OG1 : rot -146:sc= 1.29 USER MOD Set 2.2: A 63 TYR OH : rot -21:sc= 1.04 USER MOD Single : A 29 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.34) USER MOD Single : A 37 THR OG1 : rot 60:sc= 1.27 USER MOD Single : A 38 GLN : amide:sc= -0.0395 X(o=-0.04,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 163:sc= 0.631 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 109:sc= 0.668 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 MET CE :methyl -167:sc= 0 (180deg=-0.0248) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot -145:sc= 1.29 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc=0.000168 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0405 X(o=-0.04,f=-0.011) USER MOD Single : A 82 GLN : amide:sc=-0.00754 K(o=-0.0075,f=-1.2) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= 0.402 K(o=0.4,f=-0.48) USER MOD Single : A 86 GLN : amide:sc= 0.669 K(o=0.67,f=-0.31) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 MET CE :methyl -154:sc= -0.259 (180deg=-1.16) USER MOD Single : A 96 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.015) USER MOD Single : A 103 SER OG : rot 124:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 14.691 3.343 4.889 1.00 0.86 N ATOM 28 CA GLN A 29 14.364 2.397 3.812 1.00 0.68 C ATOM 29 C GLN A 29 14.893 0.967 4.006 1.00 0.63 C ATOM 30 O GLN A 29 15.994 0.750 4.523 1.00 0.83 O ATOM 31 CB GLN A 29 14.890 2.949 2.470 1.00 0.82 C ATOM 32 CG GLN A 29 13.700 3.231 1.555 1.00 0.87 C ATOM 33 CD GLN A 29 13.989 4.170 0.402 1.00 1.65 C ATOM 34 OE1 GLN A 29 15.123 4.488 0.052 1.00 2.15 O ATOM 35 NE2 GLN A 29 12.936 4.669 -0.196 1.00 2.27 N ATOM 0 HA GLN A 29 13.277 2.312 3.825 1.00 0.68 H new ATOM 0 HB2 GLN A 29 15.463 3.861 2.636 1.00 0.82 H new ATOM 0 HB3 GLN A 29 15.563 2.230 2.003 1.00 0.82 H new ATOM 0 HG2 GLN A 29 13.338 2.285 1.152 1.00 0.87 H new ATOM 0 HG3 GLN A 29 12.892 3.652 2.153 1.00 0.87 H new ATOM 0 HE21 GLN A 29 12.001 4.396 0.106 1.00 2.27 H new ATOM 0 HE22 GLN A 29 13.051 5.331 -0.963 1.00 2.27 H new ATOM 44 N THR A 30 14.129 0.002 3.493 1.00 0.53 N ATOM 45 CA THR A 30 14.510 -1.412 3.343 1.00 0.55 C ATOM 46 C THR A 30 14.537 -1.821 1.866 1.00 0.49 C ATOM 47 O THR A 30 14.273 -0.996 0.989 1.00 0.56 O ATOM 48 CB THR A 30 13.592 -2.325 4.168 1.00 0.68 C ATOM 49 OG1 THR A 30 12.245 -2.077 3.859 1.00 0.77 O ATOM 50 CG2 THR A 30 13.846 -2.078 5.650 1.00 0.90 C ATOM 0 H THR A 30 13.185 0.188 3.154 1.00 0.53 H new ATOM 0 HA THR A 30 15.521 -1.531 3.734 1.00 0.55 H new ATOM 0 HB THR A 30 13.809 -3.366 3.928 1.00 0.68 H new ATOM 0 HG1 THR A 30 11.698 -2.197 4.663 1.00 0.77 H new ATOM 0 HG21 THR A 30 13.197 -2.723 6.243 1.00 0.90 H new ATOM 0 HG22 THR A 30 14.888 -2.299 5.882 1.00 0.90 H new ATOM 0 HG23 THR A 30 13.635 -1.035 5.887 1.00 0.90 H new ATOM 58 N GLU A 31 14.866 -3.075 1.544 1.00 0.56 N ATOM 59 CA GLU A 31 14.675 -3.605 0.184 1.00 0.60 C ATOM 60 C GLU A 31 13.188 -3.801 -0.153 1.00 0.50 C ATOM 61 O GLU A 31 12.782 -3.577 -1.298 1.00 0.50 O ATOM 62 CB GLU A 31 15.416 -4.939 0.032 1.00 0.81 C ATOM 63 CG GLU A 31 16.909 -4.754 -0.249 1.00 0.97 C ATOM 64 CD GLU A 31 17.600 -6.113 -0.382 1.00 2.00 C ATOM 65 OE1 GLU A 31 18.416 -6.451 0.515 1.00 3.05 O ATOM 66 OE2 GLU A 31 17.322 -6.847 -1.364 1.00 2.80 O ATOM 0 H GLU A 31 15.265 -3.744 2.202 1.00 0.56 H new ATOM 0 HA GLU A 31 15.082 -2.872 -0.512 1.00 0.60 H new ATOM 0 HB2 GLU A 31 15.291 -5.525 0.942 1.00 0.81 H new ATOM 0 HB3 GLU A 31 14.965 -5.510 -0.780 1.00 0.81 H new ATOM 0 HG2 GLU A 31 17.044 -4.179 -1.165 1.00 0.97 H new ATOM 0 HG3 GLU A 31 17.369 -4.182 0.557 1.00 0.97 H new ATOM 73 N GLY A 32 12.374 -4.192 0.833 1.00 0.44 N ATOM 74 CA GLY A 32 10.935 -4.378 0.664 1.00 0.34 C ATOM 75 C GLY A 32 10.192 -3.067 0.404 1.00 0.29 C ATOM 76 O GLY A 32 9.332 -3.044 -0.468 1.00 0.30 O ATOM 0 H GLY A 32 12.702 -4.389 1.779 1.00 0.44 H new ATOM 0 HA2 GLY A 32 10.757 -5.061 -0.166 1.00 0.34 H new ATOM 0 HA3 GLY A 32 10.527 -4.850 1.558 1.00 0.34 H new ATOM 80 N GLU A 33 10.581 -1.957 1.044 1.00 0.29 N ATOM 81 CA GLU A 33 10.055 -0.604 0.805 1.00 0.28 C ATOM 82 C GLU A 33 9.961 -0.258 -0.695 1.00 0.27 C ATOM 83 O GLU A 33 8.900 0.115 -1.209 1.00 0.26 O ATOM 84 CB GLU A 33 10.999 0.356 1.556 1.00 0.30 C ATOM 85 CG GLU A 33 10.383 1.661 2.039 1.00 0.42 C ATOM 86 CD GLU A 33 10.395 2.820 1.018 1.00 0.46 C ATOM 87 OE1 GLU A 33 10.480 4.004 1.422 1.00 1.16 O ATOM 88 OE2 GLU A 33 10.430 2.601 -0.208 1.00 1.38 O ATOM 0 H GLU A 33 11.297 -1.976 1.770 1.00 0.29 H new ATOM 0 HA GLU A 33 9.031 -0.522 1.169 1.00 0.28 H new ATOM 0 HB2 GLU A 33 11.408 -0.170 2.419 1.00 0.30 H new ATOM 0 HB3 GLU A 33 11.837 0.594 0.901 1.00 0.30 H new ATOM 0 HG2 GLU A 33 9.351 1.469 2.332 1.00 0.42 H new ATOM 0 HG3 GLU A 33 10.914 1.983 2.935 1.00 0.42 H new ATOM 95 N LEU A 34 11.063 -0.482 -1.420 1.00 0.30 N ATOM 96 CA LEU A 34 11.197 -0.202 -2.846 1.00 0.32 C ATOM 97 C LEU A 34 10.351 -1.164 -3.678 1.00 0.31 C ATOM 98 O LEU A 34 9.553 -0.754 -4.516 1.00 0.31 O ATOM 99 CB LEU A 34 12.669 -0.348 -3.266 1.00 0.36 C ATOM 100 CG LEU A 34 13.724 0.247 -2.332 1.00 0.37 C ATOM 101 CD1 LEU A 34 15.102 0.035 -2.963 1.00 0.41 C ATOM 102 CD2 LEU A 34 13.524 1.739 -2.084 1.00 0.39 C ATOM 0 H LEU A 34 11.911 -0.876 -1.013 1.00 0.30 H new ATOM 0 HA LEU A 34 10.851 0.816 -3.023 1.00 0.32 H new ATOM 0 HB2 LEU A 34 12.883 -1.410 -3.384 1.00 0.36 H new ATOM 0 HB3 LEU A 34 12.788 0.112 -4.247 1.00 0.36 H new ATOM 0 HG LEU A 34 13.635 -0.257 -1.370 1.00 0.37 H new ATOM 0 HD11 LEU A 34 15.869 0.453 -2.311 1.00 0.41 H new ATOM 0 HD12 LEU A 34 15.281 -1.032 -3.096 1.00 0.41 H new ATOM 0 HD13 LEU A 34 15.139 0.533 -3.932 1.00 0.41 H new ATOM 0 HD21 LEU A 34 14.303 2.104 -1.414 1.00 0.39 H new ATOM 0 HD22 LEU A 34 13.579 2.276 -3.031 1.00 0.39 H new ATOM 0 HD23 LEU A 34 12.547 1.905 -1.629 1.00 0.39 H new ATOM 114 N ARG A 35 10.506 -2.460 -3.410 1.00 0.34 N ATOM 115 CA ARG A 35 9.805 -3.544 -4.107 1.00 0.37 C ATOM 116 C ARG A 35 8.294 -3.358 -4.019 1.00 0.33 C ATOM 117 O ARG A 35 7.600 -3.400 -5.034 1.00 0.37 O ATOM 118 CB ARG A 35 10.247 -4.876 -3.486 1.00 0.42 C ATOM 119 CG ARG A 35 9.458 -6.074 -4.034 1.00 0.48 C ATOM 120 CD ARG A 35 10.375 -7.106 -4.708 1.00 0.65 C ATOM 121 NE ARG A 35 10.888 -8.070 -3.721 1.00 1.31 N ATOM 122 CZ ARG A 35 12.075 -8.133 -3.152 1.00 2.27 C ATOM 123 NH1 ARG A 35 13.087 -7.400 -3.516 1.00 3.01 N ATOM 124 NH2 ARG A 35 12.267 -8.955 -2.166 1.00 3.00 N ATOM 0 H ARG A 35 11.138 -2.796 -2.684 1.00 0.34 H new ATOM 0 HA ARG A 35 10.059 -3.536 -5.167 1.00 0.37 H new ATOM 0 HB2 ARG A 35 11.309 -5.027 -3.678 1.00 0.42 H new ATOM 0 HB3 ARG A 35 10.122 -4.828 -2.404 1.00 0.42 H new ATOM 0 HG2 ARG A 35 8.911 -6.551 -3.221 1.00 0.48 H new ATOM 0 HG3 ARG A 35 8.718 -5.723 -4.753 1.00 0.48 H new ATOM 0 HD2 ARG A 35 9.825 -7.634 -5.487 1.00 0.65 H new ATOM 0 HD3 ARG A 35 11.208 -6.597 -5.194 1.00 0.65 H new ATOM 0 HE ARG A 35 10.229 -8.795 -3.436 1.00 1.31 H new ATOM 0 HH11 ARG A 35 12.984 -6.732 -4.280 1.00 3.01 H new ATOM 0 HH12 ARG A 35 13.983 -7.493 -3.037 1.00 3.01 H new ATOM 0 HH21 ARG A 35 11.503 -9.545 -1.838 1.00 3.00 H new ATOM 0 HH22 ARG A 35 13.182 -9.011 -1.719 1.00 3.00 H new ATOM 138 N VAL A 36 7.798 -3.098 -2.813 1.00 0.28 N ATOM 139 CA VAL A 36 6.385 -2.849 -2.559 1.00 0.27 C ATOM 140 C VAL A 36 5.973 -1.579 -3.309 1.00 0.27 C ATOM 141 O VAL A 36 4.939 -1.582 -3.973 1.00 0.29 O ATOM 142 CB VAL A 36 6.118 -2.714 -1.043 1.00 0.26 C ATOM 143 CG1 VAL A 36 4.729 -2.136 -0.740 1.00 0.28 C ATOM 144 CG2 VAL A 36 6.234 -4.086 -0.361 1.00 0.26 C ATOM 0 H VAL A 36 8.376 -3.054 -1.973 1.00 0.28 H new ATOM 0 HA VAL A 36 5.790 -3.690 -2.916 1.00 0.27 H new ATOM 0 HB VAL A 36 6.868 -2.025 -0.655 1.00 0.26 H new ATOM 0 HG11 VAL A 36 4.593 -2.062 0.339 1.00 0.28 H new ATOM 0 HG12 VAL A 36 4.642 -1.145 -1.185 1.00 0.28 H new ATOM 0 HG13 VAL A 36 3.964 -2.790 -1.158 1.00 0.28 H new ATOM 0 HG21 VAL A 36 6.044 -3.979 0.707 1.00 0.26 H new ATOM 0 HG22 VAL A 36 5.503 -4.770 -0.793 1.00 0.26 H new ATOM 0 HG23 VAL A 36 7.237 -4.484 -0.513 1.00 0.26 H new ATOM 154 N THR A 37 6.807 -0.523 -3.301 1.00 0.28 N ATOM 155 CA THR A 37 6.511 0.722 -4.029 1.00 0.28 C ATOM 156 C THR A 37 6.338 0.462 -5.525 1.00 0.26 C ATOM 157 O THR A 37 5.419 0.983 -6.151 1.00 0.28 O ATOM 158 CB THR A 37 7.616 1.773 -3.824 1.00 0.32 C ATOM 159 OG1 THR A 37 7.765 2.199 -2.490 1.00 0.35 O ATOM 160 CG2 THR A 37 7.454 3.031 -4.671 1.00 0.47 C ATOM 0 H THR A 37 7.693 -0.509 -2.796 1.00 0.28 H new ATOM 0 HA THR A 37 5.576 1.108 -3.622 1.00 0.28 H new ATOM 0 HB THR A 37 8.502 1.225 -4.143 1.00 0.32 H new ATOM 0 HG1 THR A 37 7.992 1.431 -1.925 1.00 0.35 H new ATOM 0 HG21 THR A 37 8.275 3.717 -4.464 1.00 0.47 H new ATOM 0 HG22 THR A 37 7.463 2.762 -5.727 1.00 0.47 H new ATOM 0 HG23 THR A 37 6.507 3.514 -4.428 1.00 0.47 H new ATOM 168 N GLN A 38 7.197 -0.377 -6.097 1.00 0.28 N ATOM 169 CA GLN A 38 7.220 -0.649 -7.538 1.00 0.32 C ATOM 170 C GLN A 38 6.010 -1.438 -8.042 1.00 0.38 C ATOM 171 O GLN A 38 5.549 -1.168 -9.154 1.00 0.52 O ATOM 172 CB GLN A 38 8.532 -1.353 -7.889 1.00 0.51 C ATOM 173 CG GLN A 38 9.638 -0.317 -8.142 1.00 0.85 C ATOM 174 CD GLN A 38 10.985 -0.835 -7.683 1.00 1.67 C ATOM 175 OE1 GLN A 38 11.553 -1.762 -8.249 1.00 3.11 O ATOM 176 NE2 GLN A 38 11.505 -0.308 -6.601 1.00 2.21 N ATOM 0 H GLN A 38 7.904 -0.893 -5.573 1.00 0.28 H new ATOM 0 HA GLN A 38 7.158 0.310 -8.052 1.00 0.32 H new ATOM 0 HB2 GLN A 38 8.825 -2.018 -7.077 1.00 0.51 H new ATOM 0 HB3 GLN A 38 8.395 -1.973 -8.775 1.00 0.51 H new ATOM 0 HG2 GLN A 38 9.680 -0.077 -9.204 1.00 0.85 H new ATOM 0 HG3 GLN A 38 9.402 0.608 -7.616 1.00 0.85 H new ATOM 0 HE21 GLN A 38 11.031 0.463 -6.131 1.00 2.21 H new ATOM 0 HE22 GLN A 38 12.383 -0.669 -6.229 1.00 2.21 H new ATOM 185 N ILE A 39 5.448 -2.351 -7.240 1.00 0.35 N ATOM 186 CA ILE A 39 4.194 -3.031 -7.614 1.00 0.36 C ATOM 187 C ILE A 39 2.982 -2.127 -7.336 1.00 0.35 C ATOM 188 O ILE A 39 2.005 -2.146 -8.085 1.00 0.38 O ATOM 189 CB ILE A 39 4.055 -4.419 -6.949 1.00 0.37 C ATOM 190 CG1 ILE A 39 5.328 -5.280 -7.125 1.00 0.37 C ATOM 191 CG2 ILE A 39 2.841 -5.117 -7.587 1.00 0.46 C ATOM 192 CD1 ILE A 39 5.262 -6.660 -6.461 1.00 0.48 C ATOM 0 H ILE A 39 5.833 -2.636 -6.339 1.00 0.35 H new ATOM 0 HA ILE A 39 4.229 -3.218 -8.687 1.00 0.36 H new ATOM 0 HB ILE A 39 3.916 -4.294 -5.875 1.00 0.37 H new ATOM 0 HG12 ILE A 39 5.517 -5.413 -8.190 1.00 0.37 H new ATOM 0 HG13 ILE A 39 6.179 -4.735 -6.716 1.00 0.37 H new ATOM 0 HG21 ILE A 39 2.712 -6.103 -7.140 1.00 0.46 H new ATOM 0 HG22 ILE A 39 1.946 -4.520 -7.414 1.00 0.46 H new ATOM 0 HG23 ILE A 39 3.004 -5.223 -8.659 1.00 0.46 H new ATOM 0 HD11 ILE A 39 6.197 -7.193 -6.636 1.00 0.48 H new ATOM 0 HD12 ILE A 39 5.107 -6.541 -5.389 1.00 0.48 H new ATOM 0 HD13 ILE A 39 4.435 -7.229 -6.886 1.00 0.48 H new ATOM 204 N LEU A 40 3.051 -1.256 -6.326 1.00 0.33 N ATOM 205 CA LEU A 40 2.023 -0.237 -6.089 1.00 0.32 C ATOM 206 C LEU A 40 1.817 0.706 -7.285 1.00 0.34 C ATOM 207 O LEU A 40 0.672 1.023 -7.605 1.00 0.36 O ATOM 208 CB LEU A 40 2.357 0.539 -4.804 1.00 0.32 C ATOM 209 CG LEU A 40 2.008 -0.254 -3.533 1.00 0.34 C ATOM 210 CD1 LEU A 40 2.397 0.565 -2.304 1.00 0.51 C ATOM 211 CD2 LEU A 40 0.527 -0.626 -3.413 1.00 0.27 C ATOM 0 H LEU A 40 3.816 -1.236 -5.652 1.00 0.33 H new ATOM 0 HA LEU A 40 1.070 -0.751 -5.962 1.00 0.32 H new ATOM 0 HB2 LEU A 40 3.419 0.784 -4.796 1.00 0.32 H new ATOM 0 HB3 LEU A 40 1.812 1.483 -4.801 1.00 0.32 H new ATOM 0 HG LEU A 40 2.568 -1.187 -3.598 1.00 0.34 H new ATOM 0 HD11 LEU A 40 2.151 0.006 -1.401 1.00 0.51 H new ATOM 0 HD12 LEU A 40 3.468 0.767 -2.325 1.00 0.51 H new ATOM 0 HD13 LEU A 40 1.850 1.508 -2.307 1.00 0.51 H new ATOM 0 HD21 LEU A 40 0.365 -1.183 -2.490 1.00 0.27 H new ATOM 0 HD22 LEU A 40 -0.076 0.282 -3.399 1.00 0.27 H new ATOM 0 HD23 LEU A 40 0.236 -1.242 -4.264 1.00 0.27 H new ATOM 223 N LYS A 41 2.885 1.069 -8.006 1.00 0.36 N ATOM 224 CA LYS A 41 2.804 1.857 -9.258 1.00 0.42 C ATOM 225 C LYS A 41 1.992 1.195 -10.360 1.00 0.43 C ATOM 226 O LYS A 41 1.499 1.865 -11.264 1.00 0.55 O ATOM 227 CB LYS A 41 4.185 2.192 -9.830 1.00 0.52 C ATOM 228 CG LYS A 41 5.022 2.862 -8.753 1.00 0.56 C ATOM 229 CD LYS A 41 5.945 3.956 -9.280 1.00 0.74 C ATOM 230 CE LYS A 41 6.683 4.550 -8.082 1.00 0.94 C ATOM 231 NZ LYS A 41 7.544 5.694 -8.480 1.00 1.33 N ATOM 0 H LYS A 41 3.840 0.826 -7.741 1.00 0.36 H new ATOM 0 HA LYS A 41 2.290 2.768 -8.950 1.00 0.42 H new ATOM 0 HB2 LYS A 41 4.678 1.284 -10.178 1.00 0.52 H new ATOM 0 HB3 LYS A 41 4.085 2.851 -10.692 1.00 0.52 H new ATOM 0 HG2 LYS A 41 4.357 3.291 -8.004 1.00 0.56 H new ATOM 0 HG3 LYS A 41 5.623 2.105 -8.250 1.00 0.56 H new ATOM 0 HD2 LYS A 41 6.652 3.547 -10.001 1.00 0.74 H new ATOM 0 HD3 LYS A 41 5.372 4.725 -9.797 1.00 0.74 H new ATOM 0 HE2 LYS A 41 5.960 4.881 -7.336 1.00 0.94 H new ATOM 0 HE3 LYS A 41 7.295 3.780 -7.613 1.00 0.94 H new ATOM 0 HZ1 LYS A 41 8.029 6.072 -7.641 1.00 1.33 H new ATOM 0 HZ2 LYS A 41 8.250 5.373 -9.173 1.00 1.33 H new ATOM 0 HZ3 LYS A 41 6.956 6.439 -8.905 1.00 1.33 H new ATOM 245 N GLU A 42 1.884 -0.126 -10.316 1.00 0.37 N ATOM 246 CA GLU A 42 1.239 -0.938 -11.297 1.00 0.37 C ATOM 247 C GLU A 42 -0.145 -1.387 -10.903 1.00 0.37 C ATOM 248 O GLU A 42 -1.010 -1.441 -11.778 1.00 0.39 O ATOM 249 CB GLU A 42 2.125 -2.135 -11.471 1.00 0.40 C ATOM 250 CG GLU A 42 3.315 -1.888 -12.382 1.00 0.49 C ATOM 251 CD GLU A 42 4.100 -3.116 -12.863 1.00 1.09 C ATOM 252 OE1 GLU A 42 3.506 -4.026 -13.491 1.00 2.08 O ATOM 253 OE2 GLU A 42 5.347 -3.117 -12.705 1.00 1.90 O ATOM 0 H GLU A 42 2.270 -0.674 -9.547 1.00 0.37 H new ATOM 0 HA GLU A 42 1.102 -0.359 -12.211 1.00 0.37 H new ATOM 0 HB2 GLU A 42 2.487 -2.453 -10.493 1.00 0.40 H new ATOM 0 HB3 GLU A 42 1.534 -2.957 -11.875 1.00 0.40 H new ATOM 0 HG2 GLU A 42 2.961 -1.349 -13.261 1.00 0.49 H new ATOM 0 HG3 GLU A 42 4.008 -1.228 -11.860 1.00 0.49 H new ATOM 260 N LYS A 43 -0.394 -1.654 -9.614 1.00 0.36 N ATOM 261 CA LYS A 43 -1.765 -1.862 -9.201 1.00 0.37 C ATOM 262 C LYS A 43 -2.541 -0.546 -9.125 1.00 0.36 C ATOM 263 O LYS A 43 -3.759 -0.563 -9.308 1.00 0.41 O ATOM 264 CB LYS A 43 -1.901 -2.691 -7.921 1.00 0.35 C ATOM 265 CG LYS A 43 -1.306 -4.102 -7.912 1.00 0.37 C ATOM 266 CD LYS A 43 -1.828 -4.977 -9.057 1.00 0.49 C ATOM 267 CE LYS A 43 -1.055 -6.292 -9.190 1.00 0.67 C ATOM 268 NZ LYS A 43 -1.547 -7.083 -10.342 1.00 1.10 N ATOM 0 H LYS A 43 0.308 -1.726 -8.878 1.00 0.36 H new ATOM 0 HA LYS A 43 -2.224 -2.466 -9.984 1.00 0.37 H new ATOM 0 HB2 LYS A 43 -1.440 -2.129 -7.109 1.00 0.35 H new ATOM 0 HB3 LYS A 43 -2.963 -2.775 -7.689 1.00 0.35 H new ATOM 0 HG2 LYS A 43 -0.220 -4.033 -7.980 1.00 0.37 H new ATOM 0 HG3 LYS A 43 -1.536 -4.582 -6.961 1.00 0.37 H new ATOM 0 HD2 LYS A 43 -2.883 -5.195 -8.891 1.00 0.49 H new ATOM 0 HD3 LYS A 43 -1.760 -4.423 -9.993 1.00 0.49 H new ATOM 0 HE2 LYS A 43 0.007 -6.082 -9.315 1.00 0.67 H new ATOM 0 HE3 LYS A 43 -1.159 -6.873 -8.274 1.00 0.67 H new ATOM 0 HZ1 LYS A 43 -1.007 -7.969 -10.410 1.00 1.10 H new ATOM 0 HZ2 LYS A 43 -2.555 -7.301 -10.208 1.00 1.10 H new ATOM 0 HZ3 LYS A 43 -1.425 -6.535 -11.217 1.00 1.10 H new ATOM 282 N PHE A 44 -1.850 0.585 -8.931 1.00 0.32 N ATOM 283 CA PHE A 44 -2.478 1.908 -8.829 1.00 0.31 C ATOM 284 C PHE A 44 -1.882 3.039 -9.701 1.00 0.34 C ATOM 285 O PHE A 44 -1.580 4.130 -9.204 1.00 0.34 O ATOM 286 CB PHE A 44 -2.620 2.292 -7.339 1.00 0.27 C ATOM 287 CG PHE A 44 -3.243 1.226 -6.453 1.00 0.27 C ATOM 288 CD1 PHE A 44 -2.431 0.325 -5.730 1.00 2.19 C ATOM 289 CD2 PHE A 44 -4.644 1.107 -6.386 1.00 1.86 C ATOM 290 CE1 PHE A 44 -3.014 -0.708 -4.975 1.00 2.21 C ATOM 291 CE2 PHE A 44 -5.227 0.084 -5.619 1.00 1.84 C ATOM 292 CZ PHE A 44 -4.412 -0.826 -4.927 1.00 0.31 C ATOM 0 H PHE A 44 -0.834 0.607 -8.840 1.00 0.32 H new ATOM 0 HA PHE A 44 -3.464 1.801 -9.282 1.00 0.31 H new ATOM 0 HB2 PHE A 44 -1.632 2.536 -6.947 1.00 0.27 H new ATOM 0 HB3 PHE A 44 -3.223 3.197 -7.269 1.00 0.27 H new ATOM 0 HD1 PHE A 44 -1.356 0.430 -5.757 1.00 2.19 H new ATOM 0 HD2 PHE A 44 -5.271 1.802 -6.924 1.00 1.86 H new ATOM 0 HE1 PHE A 44 -2.391 -1.406 -4.436 1.00 2.21 H new ATOM 0 HE2 PHE A 44 -6.302 -0.002 -5.562 1.00 1.84 H new ATOM 0 HZ PHE A 44 -4.864 -1.622 -4.354 1.00 0.31 H new ATOM 302 N PRO A 45 -1.769 2.851 -11.030 1.00 0.42 N ATOM 303 CA PRO A 45 -1.326 3.890 -11.959 1.00 0.51 C ATOM 304 C PRO A 45 -2.253 5.107 -12.008 1.00 0.55 C ATOM 305 O PRO A 45 -1.747 6.223 -12.159 1.00 0.74 O ATOM 306 CB PRO A 45 -1.171 3.204 -13.323 1.00 0.55 C ATOM 307 CG PRO A 45 -2.045 1.957 -13.212 1.00 0.52 C ATOM 308 CD PRO A 45 -1.930 1.600 -11.738 1.00 0.43 C ATOM 0 HA PRO A 45 -0.380 4.315 -11.624 1.00 0.51 H new ATOM 0 HB2 PRO A 45 -1.501 3.852 -14.135 1.00 0.55 H new ATOM 0 HB3 PRO A 45 -0.131 2.946 -13.524 1.00 0.55 H new ATOM 0 HG2 PRO A 45 -3.077 2.158 -13.501 1.00 0.52 H new ATOM 0 HG3 PRO A 45 -1.686 1.152 -13.853 1.00 0.52 H new ATOM 0 HD2 PRO A 45 -2.819 1.071 -11.395 1.00 0.43 H new ATOM 0 HD3 PRO A 45 -1.079 0.941 -11.562 1.00 0.43 H new ATOM 316 N ARG A 46 -3.570 4.966 -11.788 1.00 0.49 N ATOM 317 CA ARG A 46 -4.501 6.106 -11.844 1.00 0.56 C ATOM 318 C ARG A 46 -4.449 7.032 -10.620 1.00 0.46 C ATOM 319 O ARG A 46 -4.998 8.135 -10.673 1.00 0.64 O ATOM 320 CB ARG A 46 -5.935 5.608 -12.097 1.00 0.70 C ATOM 321 CG ARG A 46 -6.108 4.746 -13.359 1.00 0.88 C ATOM 322 CD ARG A 46 -5.751 5.487 -14.656 1.00 1.70 C ATOM 323 NE ARG A 46 -5.815 4.601 -15.832 1.00 2.73 N ATOM 324 CZ ARG A 46 -6.893 4.218 -16.493 1.00 3.54 C ATOM 325 NH1 ARG A 46 -8.089 4.623 -16.181 1.00 4.01 N ATOM 326 NH2 ARG A 46 -6.788 3.404 -17.502 1.00 4.70 N ATOM 0 H ARG A 46 -4.015 4.074 -11.570 1.00 0.49 H new ATOM 0 HA ARG A 46 -4.170 6.722 -12.680 1.00 0.56 H new ATOM 0 HB2 ARG A 46 -6.261 5.030 -11.232 1.00 0.70 H new ATOM 0 HB3 ARG A 46 -6.596 6.471 -12.171 1.00 0.70 H new ATOM 0 HG2 ARG A 46 -5.482 3.858 -13.272 1.00 0.88 H new ATOM 0 HG3 ARG A 46 -7.141 4.403 -13.417 1.00 0.88 H new ATOM 0 HD2 ARG A 46 -6.435 6.325 -14.795 1.00 1.70 H new ATOM 0 HD3 ARG A 46 -4.748 5.905 -14.571 1.00 1.70 H new ATOM 0 HE ARG A 46 -4.924 4.242 -16.175 1.00 2.73 H new ATOM 0 HH11 ARG A 46 -8.223 5.262 -15.398 1.00 4.01 H new ATOM 0 HH12 ARG A 46 -8.893 4.301 -16.720 1.00 4.01 H new ATOM 0 HH21 ARG A 46 -5.871 3.059 -17.786 1.00 4.70 H new ATOM 0 HH22 ARG A 46 -7.623 3.111 -18.010 1.00 4.70 H new ATOM 340 N ALA A 47 -3.779 6.608 -9.548 1.00 0.28 N ATOM 341 CA ALA A 47 -3.701 7.285 -8.259 1.00 0.24 C ATOM 342 C ALA A 47 -3.202 8.735 -8.330 1.00 0.28 C ATOM 343 O ALA A 47 -2.321 9.078 -9.123 1.00 0.41 O ATOM 344 CB ALA A 47 -2.810 6.448 -7.334 1.00 0.28 C ATOM 0 H ALA A 47 -3.249 5.737 -9.559 1.00 0.28 H new ATOM 0 HA ALA A 47 -4.716 7.363 -7.870 1.00 0.24 H new ATOM 0 HB1 ALA A 47 -2.736 6.935 -6.362 1.00 0.28 H new ATOM 0 HB2 ALA A 47 -3.244 5.456 -7.211 1.00 0.28 H new ATOM 0 HB3 ALA A 47 -1.816 6.357 -7.771 1.00 0.28 H new ATOM 350 N THR A 48 -3.719 9.575 -7.439 1.00 0.26 N ATOM 351 CA THR A 48 -3.225 10.944 -7.218 1.00 0.30 C ATOM 352 C THR A 48 -2.099 10.963 -6.183 1.00 0.46 C ATOM 353 O THR A 48 -1.180 11.776 -6.306 1.00 0.71 O ATOM 354 CB THR A 48 -4.354 11.876 -6.779 1.00 0.32 C ATOM 355 OG1 THR A 48 -4.839 11.414 -5.547 1.00 0.55 O ATOM 356 CG2 THR A 48 -5.513 11.881 -7.772 1.00 0.52 C ATOM 0 H THR A 48 -4.505 9.327 -6.838 1.00 0.26 H new ATOM 0 HA THR A 48 -2.830 11.303 -8.168 1.00 0.30 H new ATOM 0 HB THR A 48 -3.957 12.889 -6.715 1.00 0.32 H new ATOM 0 HG1 THR A 48 -5.358 12.123 -5.113 1.00 0.55 H new ATOM 0 HG21 THR A 48 -6.292 12.557 -7.419 1.00 0.52 H new ATOM 0 HG22 THR A 48 -5.156 12.216 -8.746 1.00 0.52 H new ATOM 0 HG23 THR A 48 -5.920 10.874 -7.861 1.00 0.52 H new ATOM 364 N ALA A 49 -2.110 10.042 -5.210 1.00 0.38 N ATOM 365 CA ALA A 49 -1.000 9.818 -4.282 1.00 0.39 C ATOM 366 C ALA A 49 -0.614 8.328 -4.203 1.00 0.28 C ATOM 367 O ALA A 49 -1.503 7.483 -4.136 1.00 0.20 O ATOM 368 CB ALA A 49 -1.420 10.374 -2.915 1.00 0.45 C ATOM 0 H ALA A 49 -2.904 9.423 -5.045 1.00 0.38 H new ATOM 0 HA ALA A 49 -0.107 10.334 -4.634 1.00 0.39 H new ATOM 0 HB1 ALA A 49 -0.614 10.223 -2.197 1.00 0.45 H new ATOM 0 HB2 ALA A 49 -1.631 11.440 -3.005 1.00 0.45 H new ATOM 0 HB3 ALA A 49 -2.314 9.855 -2.570 1.00 0.45 H new ATOM 374 N ILE A 50 0.692 8.017 -4.167 1.00 0.31 N ATOM 375 CA ILE A 50 1.254 6.700 -3.788 1.00 0.21 C ATOM 376 C ILE A 50 2.647 6.845 -3.158 1.00 0.24 C ATOM 377 O ILE A 50 3.579 7.288 -3.828 1.00 0.30 O ATOM 378 CB ILE A 50 1.352 5.697 -4.974 1.00 0.31 C ATOM 379 CG1 ILE A 50 1.699 6.354 -6.329 1.00 0.51 C ATOM 380 CG2 ILE A 50 0.081 4.843 -5.081 1.00 0.29 C ATOM 381 CD1 ILE A 50 2.072 5.336 -7.414 1.00 0.74 C ATOM 0 H ILE A 50 1.415 8.695 -4.408 1.00 0.31 H new ATOM 0 HA ILE A 50 0.549 6.295 -3.062 1.00 0.21 H new ATOM 0 HB ILE A 50 2.196 5.047 -4.740 1.00 0.31 H new ATOM 0 HG12 ILE A 50 0.847 6.943 -6.669 1.00 0.51 H new ATOM 0 HG13 ILE A 50 2.529 7.046 -6.188 1.00 0.51 H new ATOM 0 HG21 ILE A 50 0.177 4.151 -5.918 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -0.057 4.279 -4.158 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -0.780 5.491 -5.243 1.00 0.29 H new ATOM 0 HD11 ILE A 50 2.305 5.861 -8.341 1.00 0.74 H new ATOM 0 HD12 ILE A 50 2.942 4.764 -7.092 1.00 0.74 H new ATOM 0 HD13 ILE A 50 1.234 4.659 -7.581 1.00 0.74 H new ATOM 393 N LYS A 51 2.820 6.447 -1.890 1.00 0.24 N ATOM 394 CA LYS A 51 4.127 6.310 -1.225 1.00 0.30 C ATOM 395 C LYS A 51 4.114 5.322 -0.048 1.00 0.25 C ATOM 396 O LYS A 51 3.065 5.026 0.525 1.00 0.32 O ATOM 397 CB LYS A 51 4.716 7.672 -0.813 1.00 0.65 C ATOM 398 CG LYS A 51 3.835 8.656 -0.024 1.00 1.00 C ATOM 399 CD LYS A 51 2.789 9.440 -0.837 1.00 1.39 C ATOM 400 CE LYS A 51 3.333 10.112 -2.110 1.00 1.66 C ATOM 401 NZ LYS A 51 4.222 11.267 -1.825 1.00 2.42 N ATOM 0 H LYS A 51 2.037 6.205 -1.282 1.00 0.24 H new ATOM 0 HA LYS A 51 4.789 5.879 -1.976 1.00 0.30 H new ATOM 0 HB2 LYS A 51 5.608 7.478 -0.218 1.00 0.65 H new ATOM 0 HB3 LYS A 51 5.043 8.178 -1.722 1.00 0.65 H new ATOM 0 HG2 LYS A 51 3.315 8.100 0.756 1.00 1.00 H new ATOM 0 HG3 LYS A 51 4.486 9.373 0.476 1.00 1.00 H new ATOM 0 HD2 LYS A 51 1.984 8.761 -1.117 1.00 1.39 H new ATOM 0 HD3 LYS A 51 2.352 10.206 -0.197 1.00 1.39 H new ATOM 0 HE2 LYS A 51 3.882 9.375 -2.697 1.00 1.66 H new ATOM 0 HE3 LYS A 51 2.496 10.448 -2.722 1.00 1.66 H new ATOM 0 HZ1 LYS A 51 4.556 11.677 -2.720 1.00 2.42 H new ATOM 0 HZ2 LYS A 51 3.695 11.987 -1.290 1.00 2.42 H new ATOM 0 HZ3 LYS A 51 5.038 10.947 -1.265 1.00 2.42 H new ATOM 415 N VAL A 52 5.305 4.817 0.279 1.00 0.25 N ATOM 416 CA VAL A 52 5.609 3.761 1.261 1.00 0.23 C ATOM 417 C VAL A 52 6.639 4.259 2.284 1.00 0.22 C ATOM 418 O VAL A 52 7.583 4.973 1.937 1.00 0.31 O ATOM 419 CB VAL A 52 6.165 2.506 0.537 1.00 0.29 C ATOM 420 CG1 VAL A 52 6.356 1.311 1.478 1.00 0.37 C ATOM 421 CG2 VAL A 52 5.274 2.023 -0.619 1.00 0.32 C ATOM 0 H VAL A 52 6.154 5.160 -0.170 1.00 0.25 H new ATOM 0 HA VAL A 52 4.688 3.501 1.783 1.00 0.23 H new ATOM 0 HB VAL A 52 7.126 2.843 0.149 1.00 0.29 H new ATOM 0 HG11 VAL A 52 6.747 0.463 0.915 1.00 0.37 H new ATOM 0 HG12 VAL A 52 7.059 1.578 2.267 1.00 0.37 H new ATOM 0 HG13 VAL A 52 5.398 1.041 1.922 1.00 0.37 H new ATOM 0 HG21 VAL A 52 5.722 1.143 -1.081 1.00 0.32 H new ATOM 0 HG22 VAL A 52 4.286 1.768 -0.235 1.00 0.32 H new ATOM 0 HG23 VAL A 52 5.181 2.815 -1.362 1.00 0.32 H new ATOM 431 N THR A 53 6.497 3.830 3.540 1.00 0.23 N ATOM 432 CA THR A 53 7.508 3.949 4.599 1.00 0.23 C ATOM 433 C THR A 53 7.721 2.600 5.248 1.00 0.23 C ATOM 434 O THR A 53 6.762 2.020 5.732 1.00 0.30 O ATOM 435 CB THR A 53 7.016 4.938 5.665 1.00 0.37 C ATOM 436 OG1 THR A 53 6.863 6.215 5.091 1.00 0.45 O ATOM 437 CG2 THR A 53 8.002 5.097 6.811 1.00 0.51 C ATOM 0 H THR A 53 5.644 3.373 3.862 1.00 0.23 H new ATOM 0 HA THR A 53 8.443 4.303 4.165 1.00 0.23 H new ATOM 0 HB THR A 53 6.076 4.537 6.045 1.00 0.37 H new ATOM 0 HG1 THR A 53 6.547 6.844 5.773 1.00 0.45 H new ATOM 0 HG21 THR A 53 7.605 5.807 7.537 1.00 0.51 H new ATOM 0 HG22 THR A 53 8.157 4.132 7.294 1.00 0.51 H new ATOM 0 HG23 THR A 53 8.952 5.466 6.425 1.00 0.51 H new ATOM 445 N ASP A 54 8.956 2.115 5.323 1.00 0.25 N ATOM 446 CA ASP A 54 9.307 0.995 6.193 1.00 0.30 C ATOM 447 C ASP A 54 9.330 1.446 7.661 1.00 0.33 C ATOM 448 O ASP A 54 9.795 2.540 8.004 1.00 0.45 O ATOM 449 CB ASP A 54 10.674 0.438 5.768 1.00 0.35 C ATOM 450 CG ASP A 54 11.070 -0.750 6.643 1.00 0.87 C ATOM 451 OD1 ASP A 54 11.562 -0.522 7.772 1.00 1.20 O ATOM 452 OD2 ASP A 54 10.887 -1.896 6.181 1.00 2.47 O ATOM 0 H ASP A 54 9.740 2.485 4.785 1.00 0.25 H new ATOM 0 HA ASP A 54 8.558 0.209 6.099 1.00 0.30 H new ATOM 0 HB2 ASP A 54 10.638 0.130 4.723 1.00 0.35 H new ATOM 0 HB3 ASP A 54 11.430 1.220 5.844 1.00 0.35 H new ATOM 457 N ILE A 55 8.805 0.581 8.524 1.00 0.38 N ATOM 458 CA ILE A 55 8.748 0.732 9.987 1.00 0.52 C ATOM 459 C ILE A 55 9.178 -0.580 10.681 1.00 0.65 C ATOM 460 O ILE A 55 8.667 -0.951 11.741 1.00 0.84 O ATOM 461 CB ILE A 55 7.371 1.304 10.417 1.00 0.57 C ATOM 462 CG1 ILE A 55 6.190 0.427 9.939 1.00 0.53 C ATOM 463 CG2 ILE A 55 7.236 2.760 9.933 1.00 0.56 C ATOM 464 CD1 ILE A 55 4.807 1.087 9.904 1.00 0.56 C ATOM 0 H ILE A 55 8.383 -0.294 8.211 1.00 0.38 H new ATOM 0 HA ILE A 55 9.472 1.472 10.327 1.00 0.52 H new ATOM 0 HB ILE A 55 7.327 1.292 11.506 1.00 0.57 H new ATOM 0 HG12 ILE A 55 6.419 0.066 8.936 1.00 0.53 H new ATOM 0 HG13 ILE A 55 6.132 -0.447 10.587 1.00 0.53 H new ATOM 0 HG21 ILE A 55 6.267 3.156 10.238 1.00 0.56 H new ATOM 0 HG22 ILE A 55 8.030 3.364 10.372 1.00 0.56 H new ATOM 0 HG23 ILE A 55 7.315 2.791 8.846 1.00 0.56 H new ATOM 0 HD11 ILE A 55 4.069 0.367 9.552 1.00 0.56 H new ATOM 0 HD12 ILE A 55 4.538 1.422 10.906 1.00 0.56 H new ATOM 0 HD13 ILE A 55 4.829 1.943 9.230 1.00 0.56 H new ATOM 476 N SER A 56 10.108 -1.298 10.036 1.00 0.60 N ATOM 477 CA SER A 56 10.583 -2.650 10.345 1.00 0.79 C ATOM 478 C SER A 56 12.098 -2.809 10.143 1.00 0.79 C ATOM 479 O SER A 56 12.573 -3.642 9.370 1.00 0.83 O ATOM 480 CB SER A 56 9.746 -3.655 9.561 1.00 0.89 C ATOM 481 OG SER A 56 10.021 -4.997 9.917 1.00 1.44 O ATOM 0 H SER A 56 10.585 -0.916 9.219 1.00 0.60 H new ATOM 0 HA SER A 56 10.443 -2.848 11.408 1.00 0.79 H new ATOM 0 HB2 SER A 56 8.689 -3.449 9.729 1.00 0.89 H new ATOM 0 HB3 SER A 56 9.931 -3.522 8.495 1.00 0.89 H new ATOM 0 HG SER A 56 9.265 -5.363 10.422 1.00 1.44 H new ATOM 487 N GLY A 57 12.907 -2.063 10.900 1.00 0.89 N ATOM 488 CA GLY A 57 14.372 -2.146 10.808 1.00 1.04 C ATOM 489 C GLY A 57 14.952 -3.552 11.049 1.00 1.27 C ATOM 490 O GLY A 57 15.949 -3.927 10.427 1.00 1.80 O ATOM 0 H GLY A 57 12.572 -1.390 11.589 1.00 0.89 H new ATOM 0 HA2 GLY A 57 14.681 -1.805 9.820 1.00 1.04 H new ATOM 0 HA3 GLY A 57 14.808 -1.459 11.533 1.00 1.04 H new ATOM 494 N GLY A 58 14.287 -4.373 11.871 1.00 1.07 N ATOM 495 CA GLY A 58 14.711 -5.738 12.215 1.00 1.29 C ATOM 496 C GLY A 58 14.276 -6.854 11.249 1.00 1.23 C ATOM 497 O GLY A 58 14.740 -7.988 11.402 1.00 1.45 O ATOM 0 H GLY A 58 13.417 -4.100 12.328 1.00 1.07 H new ATOM 0 HA2 GLY A 58 15.799 -5.751 12.284 1.00 1.29 H new ATOM 0 HA3 GLY A 58 14.326 -5.975 13.207 1.00 1.29 H new ATOM 501 N CYS A 59 13.397 -6.579 10.277 1.00 1.10 N ATOM 502 CA CYS A 59 12.838 -7.597 9.364 1.00 1.25 C ATOM 503 C CYS A 59 12.509 -7.073 7.957 1.00 1.18 C ATOM 504 O CYS A 59 12.698 -7.773 6.962 1.00 1.42 O ATOM 505 CB CYS A 59 11.558 -8.152 10.018 1.00 1.57 C ATOM 506 SG CYS A 59 10.988 -9.637 9.148 1.00 2.75 S ATOM 0 H CYS A 59 13.048 -5.638 10.097 1.00 1.10 H new ATOM 0 HA CYS A 59 13.600 -8.363 9.219 1.00 1.25 H new ATOM 0 HB2 CYS A 59 11.751 -8.389 11.064 1.00 1.57 H new ATOM 0 HB3 CYS A 59 10.776 -7.392 10.002 1.00 1.57 H new ATOM 0 HG CYS A 59 9.910 -10.087 9.718 1.00 2.75 H new ATOM 512 N GLY A 60 11.988 -5.851 7.886 1.00 0.98 N ATOM 513 CA GLY A 60 11.329 -5.248 6.736 1.00 0.93 C ATOM 514 C GLY A 60 10.000 -5.936 6.390 1.00 1.07 C ATOM 515 O GLY A 60 9.734 -6.238 5.221 1.00 1.16 O ATOM 0 H GLY A 60 12.018 -5.216 8.684 1.00 0.98 H new ATOM 0 HA2 GLY A 60 11.146 -4.193 6.939 1.00 0.93 H new ATOM 0 HA3 GLY A 60 11.994 -5.296 5.874 1.00 0.93 H new ATOM 519 N ALA A 61 9.193 -6.238 7.412 1.00 1.13 N ATOM 520 CA ALA A 61 7.824 -6.750 7.284 1.00 1.28 C ATOM 521 C ALA A 61 6.745 -5.647 7.330 1.00 1.27 C ATOM 522 O ALA A 61 5.745 -5.731 6.617 1.00 1.76 O ATOM 523 CB ALA A 61 7.599 -7.764 8.411 1.00 1.40 C ATOM 0 H ALA A 61 9.484 -6.129 8.384 1.00 1.13 H new ATOM 0 HA ALA A 61 7.723 -7.213 6.302 1.00 1.28 H new ATOM 0 HB1 ALA A 61 6.587 -8.164 8.344 1.00 1.40 H new ATOM 0 HB2 ALA A 61 8.318 -8.578 8.317 1.00 1.40 H new ATOM 0 HB3 ALA A 61 7.731 -7.272 9.375 1.00 1.40 H new ATOM 529 N MET A 62 6.928 -4.624 8.171 1.00 0.87 N ATOM 530 CA MET A 62 5.952 -3.558 8.400 1.00 0.72 C ATOM 531 C MET A 62 6.204 -2.329 7.542 1.00 0.58 C ATOM 532 O MET A 62 7.335 -1.847 7.448 1.00 0.58 O ATOM 533 CB MET A 62 5.945 -3.073 9.850 1.00 0.78 C ATOM 534 CG MET A 62 5.577 -4.123 10.875 1.00 1.16 C ATOM 535 SD MET A 62 6.889 -5.221 11.457 1.00 2.82 S ATOM 536 CE MET A 62 7.442 -4.172 12.803 1.00 1.31 C ATOM 0 H MET A 62 7.779 -4.513 8.723 1.00 0.87 H new ATOM 0 HA MET A 62 4.998 -4.016 8.138 1.00 0.72 H new ATOM 0 HB2 MET A 62 6.934 -2.683 10.091 1.00 0.78 H new ATOM 0 HB3 MET A 62 5.245 -2.242 9.936 1.00 0.78 H new ATOM 0 HG2 MET A 62 5.157 -3.613 11.742 1.00 1.16 H new ATOM 0 HG3 MET A 62 4.784 -4.741 10.453 1.00 1.16 H new ATOM 0 HE1 MET A 62 8.401 -4.532 13.175 1.00 1.31 H new ATOM 0 HE2 MET A 62 7.553 -3.149 12.445 1.00 1.31 H new ATOM 0 HE3 MET A 62 6.708 -4.197 13.609 1.00 1.31 H new ATOM 546 N TYR A 63 5.109 -1.752 7.052 1.00 0.43 N ATOM 547 CA TYR A 63 5.124 -0.512 6.286 1.00 0.35 C ATOM 548 C TYR A 63 3.900 0.380 6.528 1.00 0.27 C ATOM 549 O TYR A 63 2.760 -0.073 6.605 1.00 0.34 O ATOM 550 CB TYR A 63 5.205 -0.807 4.785 1.00 0.46 C ATOM 551 CG TYR A 63 6.408 -1.612 4.323 1.00 0.56 C ATOM 552 CD1 TYR A 63 6.306 -3.015 4.353 1.00 1.81 C ATOM 553 CD2 TYR A 63 7.638 -1.018 3.967 1.00 1.90 C ATOM 554 CE1 TYR A 63 7.412 -3.834 4.106 1.00 1.85 C ATOM 555 CE2 TYR A 63 8.766 -1.833 3.768 1.00 1.87 C ATOM 556 CZ TYR A 63 8.664 -3.238 3.849 1.00 0.57 C ATOM 557 OH TYR A 63 9.769 -4.007 3.698 1.00 0.58 O ATOM 0 H TYR A 63 4.174 -2.140 7.179 1.00 0.43 H new ATOM 0 HA TYR A 63 6.006 0.027 6.632 1.00 0.35 H new ATOM 0 HB2 TYR A 63 4.302 -1.342 4.492 1.00 0.46 H new ATOM 0 HB3 TYR A 63 5.201 0.142 4.249 1.00 0.46 H new ATOM 0 HD1 TYR A 63 5.351 -3.470 4.572 1.00 1.81 H new ATOM 0 HD2 TYR A 63 7.712 0.053 3.849 1.00 1.90 H new ATOM 0 HE1 TYR A 63 7.309 -4.909 4.112 1.00 1.85 H new ATOM 0 HE2 TYR A 63 9.721 -1.379 3.551 1.00 1.87 H new ATOM 0 HH TYR A 63 9.618 -4.882 4.114 1.00 0.58 H new ATOM 567 N GLU A 64 4.132 1.682 6.532 1.00 0.23 N ATOM 568 CA GLU A 64 3.124 2.743 6.540 1.00 0.41 C ATOM 569 C GLU A 64 2.940 3.305 5.112 1.00 0.75 C ATOM 570 O GLU A 64 3.893 3.790 4.505 1.00 1.19 O ATOM 571 CB GLU A 64 3.531 3.780 7.607 1.00 0.90 C ATOM 572 CG GLU A 64 2.644 5.005 7.576 1.00 0.49 C ATOM 573 CD GLU A 64 2.880 5.992 8.739 1.00 1.20 C ATOM 574 OE1 GLU A 64 2.646 5.642 9.923 1.00 2.67 O ATOM 575 OE2 GLU A 64 3.306 7.143 8.469 1.00 1.21 O ATOM 0 H GLU A 64 5.082 2.054 6.530 1.00 0.23 H new ATOM 0 HA GLU A 64 2.137 2.375 6.821 1.00 0.41 H new ATOM 0 HB2 GLU A 64 3.482 3.322 8.595 1.00 0.90 H new ATOM 0 HB3 GLU A 64 4.567 4.079 7.446 1.00 0.90 H new ATOM 0 HG2 GLU A 64 2.801 5.529 6.633 1.00 0.49 H new ATOM 0 HG3 GLU A 64 1.602 4.685 7.593 1.00 0.49 H new ATOM 582 N ILE A 65 1.734 3.215 4.539 1.00 0.58 N ATOM 583 CA ILE A 65 1.478 3.340 3.088 1.00 0.53 C ATOM 584 C ILE A 65 0.305 4.294 2.823 1.00 0.40 C ATOM 585 O ILE A 65 -0.776 4.102 3.377 1.00 0.36 O ATOM 586 CB ILE A 65 1.170 1.949 2.470 1.00 0.56 C ATOM 587 CG1 ILE A 65 2.280 0.909 2.749 1.00 0.73 C ATOM 588 CG2 ILE A 65 0.916 2.061 0.953 1.00 0.61 C ATOM 589 CD1 ILE A 65 1.890 -0.538 2.418 1.00 0.85 C ATOM 0 H ILE A 65 0.885 3.049 5.079 1.00 0.58 H new ATOM 0 HA ILE A 65 2.375 3.748 2.621 1.00 0.53 H new ATOM 0 HB ILE A 65 0.264 1.592 2.959 1.00 0.56 H new ATOM 0 HG12 ILE A 65 3.165 1.176 2.171 1.00 0.73 H new ATOM 0 HG13 ILE A 65 2.558 0.966 3.801 1.00 0.73 H new ATOM 0 HG21 ILE A 65 0.703 1.073 0.546 1.00 0.61 H new ATOM 0 HG22 ILE A 65 0.065 2.718 0.774 1.00 0.61 H new ATOM 0 HG23 ILE A 65 1.800 2.471 0.465 1.00 0.61 H new ATOM 0 HD11 ILE A 65 2.726 -1.201 2.643 1.00 0.85 H new ATOM 0 HD12 ILE A 65 1.026 -0.828 3.016 1.00 0.85 H new ATOM 0 HD13 ILE A 65 1.641 -0.615 1.360 1.00 0.85 H new ATOM 601 N LYS A 66 0.482 5.262 1.917 1.00 0.35 N ATOM 602 CA LYS A 66 -0.546 6.240 1.499 1.00 0.30 C ATOM 603 C LYS A 66 -0.863 6.087 0.018 1.00 0.20 C ATOM 604 O LYS A 66 0.053 6.162 -0.798 1.00 0.28 O ATOM 605 CB LYS A 66 -0.069 7.678 1.782 1.00 0.56 C ATOM 606 CG LYS A 66 -0.278 8.155 3.229 1.00 0.95 C ATOM 607 CD LYS A 66 0.474 9.483 3.429 1.00 1.53 C ATOM 608 CE LYS A 66 0.306 10.056 4.841 1.00 2.15 C ATOM 609 NZ LYS A 66 1.012 11.354 4.985 1.00 2.98 N ATOM 0 H LYS A 66 1.371 5.396 1.435 1.00 0.35 H new ATOM 0 HA LYS A 66 -1.451 6.045 2.075 1.00 0.30 H new ATOM 0 HB2 LYS A 66 0.992 7.748 1.541 1.00 0.56 H new ATOM 0 HB3 LYS A 66 -0.594 8.358 1.111 1.00 0.56 H new ATOM 0 HG2 LYS A 66 -1.340 8.289 3.432 1.00 0.95 H new ATOM 0 HG3 LYS A 66 0.088 7.405 3.930 1.00 0.95 H new ATOM 0 HD2 LYS A 66 1.534 9.328 3.229 1.00 1.53 H new ATOM 0 HD3 LYS A 66 0.115 10.211 2.702 1.00 1.53 H new ATOM 0 HE2 LYS A 66 -0.754 10.190 5.057 1.00 2.15 H new ATOM 0 HE3 LYS A 66 0.693 9.346 5.572 1.00 2.15 H new ATOM 0 HZ1 LYS A 66 0.880 11.716 5.951 1.00 2.98 H new ATOM 0 HZ2 LYS A 66 2.027 11.219 4.802 1.00 2.98 H new ATOM 0 HZ3 LYS A 66 0.625 12.037 4.303 1.00 2.98 H new ATOM 623 N ILE A 67 -2.144 5.911 -0.311 1.00 0.19 N ATOM 624 CA ILE A 67 -2.715 5.854 -1.657 1.00 0.18 C ATOM 625 C ILE A 67 -3.916 6.822 -1.755 1.00 0.22 C ATOM 626 O ILE A 67 -4.559 7.129 -0.754 1.00 0.25 O ATOM 627 CB ILE A 67 -3.098 4.412 -2.063 1.00 0.17 C ATOM 628 CG1 ILE A 67 -1.998 3.415 -1.636 1.00 0.16 C ATOM 629 CG2 ILE A 67 -3.386 4.348 -3.572 1.00 0.20 C ATOM 630 CD1 ILE A 67 -1.807 2.166 -2.495 1.00 0.19 C ATOM 0 H ILE A 67 -2.860 5.797 0.407 1.00 0.19 H new ATOM 0 HA ILE A 67 -1.954 6.174 -2.369 1.00 0.18 H new ATOM 0 HB ILE A 67 -4.010 4.122 -1.541 1.00 0.17 H new ATOM 0 HG12 ILE A 67 -1.050 3.952 -1.607 1.00 0.16 H new ATOM 0 HG13 ILE A 67 -2.213 3.093 -0.617 1.00 0.16 H new ATOM 0 HG21 ILE A 67 -3.655 3.328 -3.848 1.00 0.20 H new ATOM 0 HG22 ILE A 67 -4.210 5.019 -3.814 1.00 0.20 H new ATOM 0 HG23 ILE A 67 -2.497 4.651 -4.125 1.00 0.20 H new ATOM 0 HD11 ILE A 67 -1.004 1.558 -2.079 1.00 0.19 H new ATOM 0 HD12 ILE A 67 -2.731 1.588 -2.507 1.00 0.19 H new ATOM 0 HD13 ILE A 67 -1.550 2.460 -3.513 1.00 0.19 H new ATOM 642 N GLU A 68 -4.274 7.283 -2.948 1.00 0.22 N ATOM 643 CA GLU A 68 -5.553 7.945 -3.266 1.00 0.23 C ATOM 644 C GLU A 68 -5.839 7.768 -4.756 1.00 0.24 C ATOM 645 O GLU A 68 -4.925 7.957 -5.549 1.00 0.28 O ATOM 646 CB GLU A 68 -5.420 9.426 -2.917 1.00 0.29 C ATOM 647 CG GLU A 68 -6.636 10.304 -3.289 1.00 0.38 C ATOM 648 CD GLU A 68 -6.528 11.743 -2.767 1.00 0.55 C ATOM 649 OE1 GLU A 68 -6.385 12.695 -3.573 1.00 1.82 O ATOM 650 OE2 GLU A 68 -6.634 11.931 -1.528 1.00 1.40 O ATOM 0 H GLU A 68 -3.662 7.207 -3.760 1.00 0.22 H new ATOM 0 HA GLU A 68 -6.375 7.511 -2.697 1.00 0.23 H new ATOM 0 HB2 GLU A 68 -5.243 9.515 -1.845 1.00 0.29 H new ATOM 0 HB3 GLU A 68 -4.538 9.823 -3.420 1.00 0.29 H new ATOM 0 HG2 GLU A 68 -6.742 10.325 -4.374 1.00 0.38 H new ATOM 0 HG3 GLU A 68 -7.541 9.847 -2.889 1.00 0.38 H new ATOM 657 N SER A 69 -7.054 7.389 -5.158 1.00 0.22 N ATOM 658 CA SER A 69 -7.370 7.113 -6.571 1.00 0.25 C ATOM 659 C SER A 69 -8.862 7.186 -6.869 1.00 0.26 C ATOM 660 O SER A 69 -9.662 6.672 -6.090 1.00 0.25 O ATOM 661 CB SER A 69 -6.909 5.703 -6.940 1.00 0.27 C ATOM 662 OG SER A 69 -7.005 5.500 -8.336 1.00 0.33 O ATOM 0 H SER A 69 -7.843 7.264 -4.524 1.00 0.22 H new ATOM 0 HA SER A 69 -6.854 7.878 -7.152 1.00 0.25 H new ATOM 0 HB2 SER A 69 -5.879 5.554 -6.615 1.00 0.27 H new ATOM 0 HB3 SER A 69 -7.518 4.966 -6.417 1.00 0.27 H new ATOM 0 HG SER A 69 -7.258 4.570 -8.515 1.00 0.33 H new ATOM 668 N GLU A 70 -9.242 7.744 -8.022 1.00 0.33 N ATOM 669 CA GLU A 70 -10.612 7.914 -8.528 1.00 0.37 C ATOM 670 C GLU A 70 -11.395 6.599 -8.756 1.00 0.48 C ATOM 671 O GLU A 70 -12.570 6.627 -9.136 1.00 0.88 O ATOM 672 CB GLU A 70 -10.533 8.755 -9.813 1.00 0.59 C ATOM 673 CG GLU A 70 -10.106 7.939 -11.044 1.00 1.87 C ATOM 674 CD GLU A 70 -9.708 8.821 -12.231 1.00 2.41 C ATOM 675 OE1 GLU A 70 -10.540 9.595 -12.761 1.00 2.49 O ATOM 676 OE2 GLU A 70 -8.544 8.734 -12.691 1.00 3.73 O ATOM 0 H GLU A 70 -8.553 8.116 -8.675 1.00 0.33 H new ATOM 0 HA GLU A 70 -11.190 8.421 -7.755 1.00 0.37 H new ATOM 0 HB2 GLU A 70 -11.506 9.207 -10.004 1.00 0.59 H new ATOM 0 HB3 GLU A 70 -9.826 9.571 -9.663 1.00 0.59 H new ATOM 0 HG2 GLU A 70 -9.266 7.298 -10.776 1.00 1.87 H new ATOM 0 HG3 GLU A 70 -10.925 7.284 -11.342 1.00 1.87 H new ATOM 683 N GLU A 71 -10.745 5.451 -8.549 1.00 0.34 N ATOM 684 CA GLU A 71 -11.336 4.110 -8.585 1.00 0.38 C ATOM 685 C GLU A 71 -11.982 3.682 -7.255 1.00 0.38 C ATOM 686 O GLU A 71 -12.863 2.825 -7.252 1.00 0.52 O ATOM 687 CB GLU A 71 -10.278 3.100 -9.069 1.00 0.43 C ATOM 688 CG GLU A 71 -9.273 2.696 -7.986 1.00 0.32 C ATOM 689 CD GLU A 71 -7.974 2.173 -8.624 1.00 0.34 C ATOM 690 OE1 GLU A 71 -6.995 2.947 -8.746 1.00 1.62 O ATOM 691 OE2 GLU A 71 -7.935 0.993 -9.055 1.00 1.66 O ATOM 0 H GLU A 71 -9.746 5.430 -8.342 1.00 0.34 H new ATOM 0 HA GLU A 71 -12.163 4.133 -9.294 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -10.783 2.206 -9.436 1.00 0.43 H new ATOM 0 HB3 GLU A 71 -9.737 3.530 -9.912 1.00 0.43 H new ATOM 0 HG2 GLU A 71 -9.053 3.552 -7.348 1.00 0.32 H new ATOM 0 HG3 GLU A 71 -9.707 1.926 -7.348 1.00 0.32 H new ATOM 698 N PHE A 72 -11.576 4.255 -6.116 1.00 0.30 N ATOM 699 CA PHE A 72 -11.881 3.729 -4.774 1.00 0.37 C ATOM 700 C PHE A 72 -13.298 4.051 -4.220 1.00 0.49 C ATOM 701 O PHE A 72 -13.554 3.841 -3.033 1.00 0.57 O ATOM 702 CB PHE A 72 -10.770 4.230 -3.827 1.00 0.31 C ATOM 703 CG PHE A 72 -9.476 3.441 -3.734 1.00 0.24 C ATOM 704 CD1 PHE A 72 -8.256 4.142 -3.687 1.00 1.61 C ATOM 705 CD2 PHE A 72 -9.477 2.043 -3.556 1.00 1.58 C ATOM 706 CE1 PHE A 72 -7.048 3.457 -3.485 1.00 1.67 C ATOM 707 CE2 PHE A 72 -8.264 1.354 -3.369 1.00 1.51 C ATOM 708 CZ PHE A 72 -7.050 2.061 -3.343 1.00 0.27 C ATOM 0 H PHE A 72 -11.019 5.109 -6.097 1.00 0.30 H new ATOM 0 HA PHE A 72 -11.900 2.642 -4.846 1.00 0.37 H new ATOM 0 HB2 PHE A 72 -10.516 5.247 -4.126 1.00 0.31 H new ATOM 0 HB3 PHE A 72 -11.193 4.289 -2.824 1.00 0.31 H new ATOM 0 HD1 PHE A 72 -8.250 5.215 -3.807 1.00 1.61 H new ATOM 0 HD2 PHE A 72 -10.410 1.499 -3.563 1.00 1.58 H new ATOM 0 HE1 PHE A 72 -6.118 4.004 -3.439 1.00 1.67 H new ATOM 0 HE2 PHE A 72 -8.266 0.281 -3.245 1.00 1.51 H new ATOM 0 HZ PHE A 72 -6.118 1.530 -3.214 1.00 0.27 H new ATOM 718 N LYS A 73 -14.220 4.591 -5.028 1.00 0.55 N ATOM 719 CA LYS A 73 -15.451 5.263 -4.546 1.00 0.59 C ATOM 720 C LYS A 73 -16.631 4.372 -4.125 1.00 0.65 C ATOM 721 O LYS A 73 -17.272 4.684 -3.125 1.00 0.84 O ATOM 722 CB LYS A 73 -15.872 6.406 -5.495 1.00 0.60 C ATOM 723 CG LYS A 73 -15.923 6.038 -6.989 1.00 0.60 C ATOM 724 CD LYS A 73 -17.355 5.911 -7.510 1.00 1.40 C ATOM 725 CE LYS A 73 -17.310 5.169 -8.845 1.00 1.64 C ATOM 726 NZ LYS A 73 -18.668 4.941 -9.383 1.00 2.88 N ATOM 0 H LYS A 73 -14.139 4.578 -6.045 1.00 0.55 H new ATOM 0 HA LYS A 73 -15.148 5.684 -3.587 1.00 0.59 H new ATOM 0 HB2 LYS A 73 -16.856 6.763 -5.192 1.00 0.60 H new ATOM 0 HB3 LYS A 73 -15.178 7.237 -5.366 1.00 0.60 H new ATOM 0 HG2 LYS A 73 -15.396 6.798 -7.566 1.00 0.60 H new ATOM 0 HG3 LYS A 73 -15.397 5.096 -7.147 1.00 0.60 H new ATOM 0 HD2 LYS A 73 -17.974 5.370 -6.794 1.00 1.40 H new ATOM 0 HD3 LYS A 73 -17.803 6.897 -7.637 1.00 1.40 H new ATOM 0 HE2 LYS A 73 -16.725 5.744 -9.563 1.00 1.64 H new ATOM 0 HE3 LYS A 73 -16.804 4.213 -8.714 1.00 1.64 H new ATOM 0 HZ1 LYS A 73 -18.602 4.435 -10.289 1.00 2.88 H new ATOM 0 HZ2 LYS A 73 -19.218 4.372 -8.708 1.00 2.88 H new ATOM 0 HZ3 LYS A 73 -19.141 5.855 -9.530 1.00 2.88 H new ATOM 740 N GLU A 74 -16.915 3.249 -4.786 1.00 0.70 N ATOM 741 CA GLU A 74 -18.018 2.331 -4.416 1.00 0.85 C ATOM 742 C GLU A 74 -17.566 1.267 -3.394 1.00 0.84 C ATOM 743 O GLU A 74 -17.858 0.072 -3.521 1.00 1.21 O ATOM 744 CB GLU A 74 -18.694 1.757 -5.677 1.00 1.16 C ATOM 745 CG GLU A 74 -20.071 1.139 -5.370 1.00 2.89 C ATOM 746 CD GLU A 74 -20.920 0.979 -6.632 1.00 3.55 C ATOM 747 OE1 GLU A 74 -21.033 -0.139 -7.190 1.00 4.13 O ATOM 748 OE2 GLU A 74 -21.519 1.987 -7.076 1.00 4.33 O ATOM 0 H GLU A 74 -16.387 2.939 -5.602 1.00 0.70 H new ATOM 0 HA GLU A 74 -18.788 2.900 -3.895 1.00 0.85 H new ATOM 0 HB2 GLU A 74 -18.810 2.549 -6.417 1.00 1.16 H new ATOM 0 HB3 GLU A 74 -18.048 0.999 -6.120 1.00 1.16 H new ATOM 0 HG2 GLU A 74 -19.935 0.166 -4.899 1.00 2.89 H new ATOM 0 HG3 GLU A 74 -20.600 1.769 -4.654 1.00 2.89 H new ATOM 755 N LYS A 75 -16.753 1.692 -2.420 1.00 0.72 N ATOM 756 CA LYS A 75 -16.012 0.831 -1.497 1.00 0.62 C ATOM 757 C LYS A 75 -16.015 1.385 -0.082 1.00 0.58 C ATOM 758 O LYS A 75 -15.745 2.569 0.119 1.00 0.58 O ATOM 759 CB LYS A 75 -14.555 0.703 -1.981 1.00 0.51 C ATOM 760 CG LYS A 75 -14.370 0.262 -3.437 1.00 0.63 C ATOM 761 CD LYS A 75 -14.881 -1.158 -3.713 1.00 0.84 C ATOM 762 CE LYS A 75 -15.570 -1.258 -5.083 1.00 1.46 C ATOM 763 NZ LYS A 75 -14.620 -1.399 -6.201 1.00 1.84 N ATOM 0 H LYS A 75 -16.588 2.684 -2.248 1.00 0.72 H new ATOM 0 HA LYS A 75 -16.502 -0.143 -1.482 1.00 0.62 H new ATOM 0 HB2 LYS A 75 -14.062 1.666 -1.848 1.00 0.51 H new ATOM 0 HB3 LYS A 75 -14.040 -0.010 -1.337 1.00 0.51 H new ATOM 0 HG2 LYS A 75 -14.892 0.961 -4.090 1.00 0.63 H new ATOM 0 HG3 LYS A 75 -13.312 0.316 -3.694 1.00 0.63 H new ATOM 0 HD2 LYS A 75 -14.047 -1.859 -3.673 1.00 0.84 H new ATOM 0 HD3 LYS A 75 -15.582 -1.451 -2.931 1.00 0.84 H new ATOM 0 HE2 LYS A 75 -16.248 -2.112 -5.080 1.00 1.46 H new ATOM 0 HE3 LYS A 75 -16.179 -0.368 -5.242 1.00 1.46 H new ATOM 0 HZ1 LYS A 75 -15.145 -1.461 -7.097 1.00 1.84 H new ATOM 0 HZ2 LYS A 75 -13.989 -0.573 -6.226 1.00 1.84 H new ATOM 0 HZ3 LYS A 75 -14.055 -2.262 -6.070 1.00 1.84 H new ATOM 777 N ARG A 76 -16.219 0.498 0.896 1.00 0.65 N ATOM 778 CA ARG A 76 -15.948 0.709 2.302 1.00 0.66 C ATOM 779 C ARG A 76 -14.453 0.801 2.581 1.00 0.53 C ATOM 780 O ARG A 76 -13.637 0.399 1.755 1.00 0.40 O ATOM 781 CB ARG A 76 -16.506 -0.476 3.086 1.00 0.76 C ATOM 782 CG ARG A 76 -17.947 -0.881 2.752 1.00 1.04 C ATOM 783 CD ARG A 76 -18.613 -1.585 3.928 1.00 1.55 C ATOM 784 NE ARG A 76 -20.008 -1.955 3.632 1.00 1.81 N ATOM 785 CZ ARG A 76 -20.802 -2.683 4.394 1.00 2.66 C ATOM 786 NH1 ARG A 76 -20.397 -3.295 5.464 1.00 3.66 N ATOM 787 NH2 ARG A 76 -22.052 -2.827 4.090 1.00 3.06 N ATOM 0 H ARG A 76 -16.597 -0.431 0.708 1.00 0.65 H new ATOM 0 HA ARG A 76 -16.415 1.648 2.601 1.00 0.66 H new ATOM 0 HB2 ARG A 76 -15.859 -1.336 2.916 1.00 0.76 H new ATOM 0 HB3 ARG A 76 -16.452 -0.241 4.149 1.00 0.76 H new ATOM 0 HG2 ARG A 76 -18.522 0.005 2.483 1.00 1.04 H new ATOM 0 HG3 ARG A 76 -17.950 -1.539 1.883 1.00 1.04 H new ATOM 0 HD2 ARG A 76 -18.047 -2.481 4.182 1.00 1.55 H new ATOM 0 HD3 ARG A 76 -18.588 -0.934 4.802 1.00 1.55 H new ATOM 0 HE ARG A 76 -20.398 -1.615 2.753 1.00 1.81 H new ATOM 0 HH11 ARG A 76 -19.421 -3.226 5.752 1.00 3.66 H new ATOM 0 HH12 ARG A 76 -21.055 -3.845 6.017 1.00 3.66 H new ATOM 0 HH21 ARG A 76 -22.429 -2.376 3.256 1.00 3.06 H new ATOM 0 HH22 ARG A 76 -22.660 -3.391 4.684 1.00 3.06 H new ATOM 801 N THR A 77 -14.114 1.156 3.811 1.00 0.60 N ATOM 802 CA THR A 77 -12.753 1.118 4.362 1.00 0.56 C ATOM 803 C THR A 77 -12.022 -0.199 4.088 1.00 0.43 C ATOM 804 O THR A 77 -11.009 -0.220 3.388 1.00 0.33 O ATOM 805 CB THR A 77 -12.843 1.393 5.864 1.00 0.66 C ATOM 806 OG1 THR A 77 -13.474 2.635 6.081 1.00 0.78 O ATOM 807 CG2 THR A 77 -11.489 1.437 6.559 1.00 0.66 C ATOM 0 H THR A 77 -14.801 1.493 4.485 1.00 0.60 H new ATOM 0 HA THR A 77 -12.159 1.883 3.862 1.00 0.56 H new ATOM 0 HB THR A 77 -13.411 0.564 6.286 1.00 0.66 H new ATOM 0 HG1 THR A 77 -13.532 2.809 7.044 1.00 0.78 H new ATOM 0 HG21 THR A 77 -11.632 1.636 7.621 1.00 0.66 H new ATOM 0 HG22 THR A 77 -10.985 0.479 6.434 1.00 0.66 H new ATOM 0 HG23 THR A 77 -10.880 2.228 6.120 1.00 0.66 H new ATOM 815 N VAL A 78 -12.592 -1.317 4.540 1.00 0.47 N ATOM 816 CA VAL A 78 -12.063 -2.675 4.306 1.00 0.41 C ATOM 817 C VAL A 78 -11.959 -3.022 2.820 1.00 0.29 C ATOM 818 O VAL A 78 -10.996 -3.670 2.403 1.00 0.28 O ATOM 819 CB VAL A 78 -12.922 -3.707 5.064 1.00 0.50 C ATOM 820 CG1 VAL A 78 -14.387 -3.674 4.611 1.00 0.54 C ATOM 821 CG2 VAL A 78 -12.396 -5.141 4.969 1.00 0.53 C ATOM 0 H VAL A 78 -13.451 -1.311 5.090 1.00 0.47 H new ATOM 0 HA VAL A 78 -11.044 -2.704 4.692 1.00 0.41 H new ATOM 0 HB VAL A 78 -12.855 -3.404 6.109 1.00 0.50 H new ATOM 0 HG11 VAL A 78 -14.957 -4.416 5.170 1.00 0.54 H new ATOM 0 HG12 VAL A 78 -14.802 -2.683 4.795 1.00 0.54 H new ATOM 0 HG13 VAL A 78 -14.444 -3.899 3.546 1.00 0.54 H new ATOM 0 HG21 VAL A 78 -13.054 -5.807 5.527 1.00 0.53 H new ATOM 0 HG22 VAL A 78 -12.368 -5.450 3.924 1.00 0.53 H new ATOM 0 HG23 VAL A 78 -11.391 -5.188 5.388 1.00 0.53 H new ATOM 831 N GLN A 79 -12.916 -2.551 2.010 1.00 0.33 N ATOM 832 CA GLN A 79 -12.966 -2.856 0.576 1.00 0.35 C ATOM 833 C GLN A 79 -11.958 -2.049 -0.256 1.00 0.32 C ATOM 834 O GLN A 79 -11.498 -2.548 -1.283 1.00 0.53 O ATOM 835 CB GLN A 79 -14.395 -2.699 0.031 1.00 0.52 C ATOM 836 CG GLN A 79 -15.401 -3.630 0.722 1.00 0.75 C ATOM 837 CD GLN A 79 -16.431 -4.182 -0.253 1.00 1.07 C ATOM 838 OE1 GLN A 79 -16.233 -5.235 -0.843 1.00 1.23 O ATOM 839 NE2 GLN A 79 -17.522 -3.499 -0.515 1.00 1.36 N ATOM 0 H GLN A 79 -13.675 -1.949 2.330 1.00 0.33 H new ATOM 0 HA GLN A 79 -12.667 -3.899 0.474 1.00 0.35 H new ATOM 0 HB2 GLN A 79 -14.716 -1.665 0.159 1.00 0.52 H new ATOM 0 HB3 GLN A 79 -14.395 -2.902 -1.040 1.00 0.52 H new ATOM 0 HG2 GLN A 79 -14.867 -4.456 1.191 1.00 0.75 H new ATOM 0 HG3 GLN A 79 -15.910 -3.087 1.518 1.00 0.75 H new ATOM 0 HE21 GLN A 79 -17.701 -2.619 -0.031 1.00 1.36 H new ATOM 0 HE22 GLN A 79 -18.190 -3.849 -1.202 1.00 1.36 H new ATOM 848 N GLN A 80 -11.574 -0.850 0.200 1.00 0.19 N ATOM 849 CA GLN A 80 -10.424 -0.105 -0.320 1.00 0.21 C ATOM 850 C GLN A 80 -9.114 -0.779 0.109 1.00 0.22 C ATOM 851 O GLN A 80 -8.304 -1.139 -0.745 1.00 0.28 O ATOM 852 CB GLN A 80 -10.455 1.356 0.168 1.00 0.25 C ATOM 853 CG GLN A 80 -11.618 2.176 -0.411 1.00 0.30 C ATOM 854 CD GLN A 80 -11.642 3.626 0.084 1.00 0.42 C ATOM 855 OE1 GLN A 80 -10.864 4.064 0.930 1.00 0.39 O ATOM 856 NE2 GLN A 80 -12.533 4.443 -0.428 1.00 0.72 N ATOM 0 H GLN A 80 -12.062 -0.364 0.952 1.00 0.19 H new ATOM 0 HA GLN A 80 -10.480 -0.106 -1.409 1.00 0.21 H new ATOM 0 HB2 GLN A 80 -10.522 1.365 1.256 1.00 0.25 H new ATOM 0 HB3 GLN A 80 -9.514 1.838 -0.097 1.00 0.25 H new ATOM 0 HG2 GLN A 80 -11.550 2.172 -1.499 1.00 0.30 H new ATOM 0 HG3 GLN A 80 -12.560 1.694 -0.148 1.00 0.30 H new ATOM 0 HE21 GLN A 80 -13.190 4.105 -1.131 1.00 0.72 H new ATOM 0 HE22 GLN A 80 -12.568 5.416 -0.122 1.00 0.72 H new ATOM 865 N HIS A 81 -8.919 -1.013 1.416 1.00 0.21 N ATOM 866 CA HIS A 81 -7.690 -1.607 1.960 1.00 0.26 C ATOM 867 C HIS A 81 -7.351 -2.954 1.305 1.00 0.21 C ATOM 868 O HIS A 81 -6.193 -3.172 0.953 1.00 0.20 O ATOM 869 CB HIS A 81 -7.826 -1.820 3.472 1.00 0.32 C ATOM 870 CG HIS A 81 -7.846 -0.596 4.349 1.00 0.37 C ATOM 871 ND1 HIS A 81 -8.420 -0.555 5.595 1.00 0.44 N ATOM 872 CD2 HIS A 81 -7.233 0.611 4.148 1.00 0.43 C ATOM 873 CE1 HIS A 81 -8.200 0.655 6.127 1.00 0.47 C ATOM 874 NE2 HIS A 81 -7.472 1.402 5.280 1.00 0.46 N ATOM 0 H HIS A 81 -9.615 -0.794 2.129 1.00 0.21 H new ATOM 0 HA HIS A 81 -6.884 -0.907 1.743 1.00 0.26 H new ATOM 0 HB2 HIS A 81 -8.746 -2.377 3.652 1.00 0.32 H new ATOM 0 HB3 HIS A 81 -7.001 -2.453 3.798 1.00 0.32 H new ATOM 0 HD2 HIS A 81 -6.667 0.901 3.275 1.00 0.43 H new ATOM 0 HE1 HIS A 81 -8.555 0.981 7.093 1.00 0.47 H new ATOM 0 HE2 HIS A 81 -7.155 2.359 5.432 1.00 0.46 H new ATOM 882 N GLN A 82 -8.344 -3.825 1.089 1.00 0.22 N ATOM 883 CA GLN A 82 -8.223 -5.133 0.432 1.00 0.23 C ATOM 884 C GLN A 82 -7.427 -5.075 -0.880 1.00 0.20 C ATOM 885 O GLN A 82 -6.578 -5.926 -1.130 1.00 0.24 O ATOM 886 CB GLN A 82 -9.645 -5.672 0.195 1.00 0.34 C ATOM 887 CG GLN A 82 -9.747 -6.877 -0.755 1.00 0.38 C ATOM 888 CD GLN A 82 -8.940 -8.108 -0.352 1.00 0.70 C ATOM 889 OE1 GLN A 82 -8.384 -8.217 0.735 1.00 1.15 O ATOM 890 NE2 GLN A 82 -8.877 -9.101 -1.213 1.00 0.81 N ATOM 0 H GLN A 82 -9.301 -3.627 1.382 1.00 0.22 H new ATOM 0 HA GLN A 82 -7.658 -5.802 1.081 1.00 0.23 H new ATOM 0 HB2 GLN A 82 -10.073 -5.953 1.157 1.00 0.34 H new ATOM 0 HB3 GLN A 82 -10.259 -4.864 -0.204 1.00 0.34 H new ATOM 0 HG2 GLN A 82 -10.795 -7.164 -0.837 1.00 0.38 H new ATOM 0 HG3 GLN A 82 -9.424 -6.562 -1.747 1.00 0.38 H new ATOM 0 HE21 GLN A 82 -9.337 -9.020 -2.120 1.00 0.81 H new ATOM 0 HE22 GLN A 82 -8.369 -9.952 -0.973 1.00 0.81 H new ATOM 899 N MET A 83 -7.658 -4.051 -1.700 1.00 0.20 N ATOM 900 CA MET A 83 -7.009 -3.895 -3.003 1.00 0.21 C ATOM 901 C MET A 83 -5.505 -3.653 -2.848 1.00 0.22 C ATOM 902 O MET A 83 -4.690 -4.244 -3.557 1.00 0.29 O ATOM 903 CB MET A 83 -7.665 -2.714 -3.740 1.00 0.21 C ATOM 904 CG MET A 83 -9.192 -2.839 -3.820 1.00 0.23 C ATOM 905 SD MET A 83 -10.132 -1.372 -4.320 1.00 1.15 S ATOM 906 CE MET A 83 -9.546 -1.119 -6.012 1.00 0.37 C ATOM 0 H MET A 83 -8.308 -3.297 -1.477 1.00 0.20 H new ATOM 0 HA MET A 83 -7.135 -4.813 -3.577 1.00 0.21 H new ATOM 0 HB2 MET A 83 -7.407 -1.785 -3.231 1.00 0.21 H new ATOM 0 HB3 MET A 83 -7.257 -2.649 -4.749 1.00 0.21 H new ATOM 0 HG2 MET A 83 -9.427 -3.642 -4.519 1.00 0.23 H new ATOM 0 HG3 MET A 83 -9.555 -3.152 -2.841 1.00 0.23 H new ATOM 0 HE1 MET A 83 -10.041 -0.249 -6.442 1.00 0.37 H new ATOM 0 HE2 MET A 83 -8.468 -0.956 -6.003 1.00 0.37 H new ATOM 0 HE3 MET A 83 -9.775 -2.000 -6.612 1.00 0.37 H new ATOM 916 N VAL A 84 -5.165 -2.791 -1.889 1.00 0.18 N ATOM 917 CA VAL A 84 -3.798 -2.372 -1.511 1.00 0.17 C ATOM 918 C VAL A 84 -3.044 -3.492 -0.779 1.00 0.19 C ATOM 919 O VAL A 84 -1.845 -3.656 -0.963 1.00 0.21 O ATOM 920 CB VAL A 84 -3.847 -1.127 -0.591 1.00 0.16 C ATOM 921 CG1 VAL A 84 -2.526 -0.356 -0.568 1.00 0.18 C ATOM 922 CG2 VAL A 84 -4.958 -0.135 -0.932 1.00 0.22 C ATOM 0 H VAL A 84 -5.874 -2.334 -1.315 1.00 0.18 H new ATOM 0 HA VAL A 84 -3.271 -2.135 -2.435 1.00 0.17 H new ATOM 0 HB VAL A 84 -4.053 -1.554 0.390 1.00 0.16 H new ATOM 0 HG11 VAL A 84 -2.619 0.506 0.093 1.00 0.18 H new ATOM 0 HG12 VAL A 84 -1.731 -1.007 -0.205 1.00 0.18 H new ATOM 0 HG13 VAL A 84 -2.285 -0.016 -1.575 1.00 0.18 H new ATOM 0 HG21 VAL A 84 -4.920 0.706 -0.239 1.00 0.22 H new ATOM 0 HG22 VAL A 84 -4.822 0.228 -1.951 1.00 0.22 H new ATOM 0 HG23 VAL A 84 -5.926 -0.630 -0.849 1.00 0.22 H new ATOM 932 N ASN A 85 -3.765 -4.290 0.012 1.00 0.26 N ATOM 933 CA ASN A 85 -3.307 -5.493 0.708 1.00 0.29 C ATOM 934 C ASN A 85 -2.877 -6.549 -0.321 1.00 0.32 C ATOM 935 O ASN A 85 -1.744 -7.024 -0.300 1.00 0.38 O ATOM 936 CB ASN A 85 -4.465 -6.037 1.578 1.00 0.28 C ATOM 937 CG ASN A 85 -4.541 -5.538 3.004 1.00 0.36 C ATOM 938 OD1 ASN A 85 -4.340 -6.277 3.955 1.00 0.56 O ATOM 939 ND2 ASN A 85 -4.912 -4.299 3.189 1.00 0.32 N ATOM 0 H ASN A 85 -4.750 -4.099 0.195 1.00 0.26 H new ATOM 0 HA ASN A 85 -2.454 -5.256 1.344 1.00 0.29 H new ATOM 0 HB2 ASN A 85 -5.405 -5.794 1.083 1.00 0.28 H new ATOM 0 HB3 ASN A 85 -4.390 -7.124 1.602 1.00 0.28 H new ATOM 0 HD21 ASN A 85 -5.037 -3.940 4.136 1.00 0.32 H new ATOM 0 HD22 ASN A 85 -5.077 -3.691 2.387 1.00 0.32 H new ATOM 946 N GLN A 86 -3.749 -6.877 -1.281 1.00 0.31 N ATOM 947 CA GLN A 86 -3.457 -7.906 -2.276 1.00 0.41 C ATOM 948 C GLN A 86 -2.291 -7.510 -3.198 1.00 0.48 C ATOM 949 O GLN A 86 -1.527 -8.378 -3.613 1.00 0.77 O ATOM 950 CB GLN A 86 -4.738 -8.190 -3.081 1.00 0.49 C ATOM 951 CG GLN A 86 -4.918 -9.680 -3.394 1.00 0.96 C ATOM 952 CD GLN A 86 -3.923 -10.247 -4.411 1.00 1.62 C ATOM 953 OE1 GLN A 86 -3.501 -9.587 -5.349 1.00 3.21 O ATOM 954 NE2 GLN A 86 -3.501 -11.483 -4.273 1.00 1.76 N ATOM 0 H GLN A 86 -4.665 -6.441 -1.387 1.00 0.31 H new ATOM 0 HA GLN A 86 -3.137 -8.812 -1.762 1.00 0.41 H new ATOM 0 HB2 GLN A 86 -5.602 -7.833 -2.520 1.00 0.49 H new ATOM 0 HB3 GLN A 86 -4.709 -7.627 -4.014 1.00 0.49 H new ATOM 0 HG2 GLN A 86 -4.829 -10.245 -2.466 1.00 0.96 H new ATOM 0 HG3 GLN A 86 -5.929 -9.839 -3.769 1.00 0.96 H new ATOM 0 HE21 GLN A 86 -3.839 -12.054 -3.498 1.00 1.76 H new ATOM 0 HE22 GLN A 86 -2.835 -11.872 -4.941 1.00 1.76 H new ATOM 963 N ALA A 87 -2.100 -6.208 -3.451 1.00 0.28 N ATOM 964 CA ALA A 87 -1.143 -5.657 -4.414 1.00 0.22 C ATOM 965 C ALA A 87 0.291 -6.125 -4.156 1.00 0.27 C ATOM 966 O ALA A 87 1.043 -6.353 -5.106 1.00 0.39 O ATOM 967 CB ALA A 87 -1.225 -4.127 -4.341 1.00 0.23 C ATOM 0 H ALA A 87 -2.631 -5.482 -2.969 1.00 0.28 H new ATOM 0 HA ALA A 87 -1.406 -6.016 -5.409 1.00 0.22 H new ATOM 0 HB1 ALA A 87 -0.521 -3.691 -5.050 1.00 0.23 H new ATOM 0 HB2 ALA A 87 -2.236 -3.805 -4.589 1.00 0.23 H new ATOM 0 HB3 ALA A 87 -0.976 -3.797 -3.332 1.00 0.23 H new ATOM 973 N LEU A 88 0.642 -6.309 -2.879 1.00 0.27 N ATOM 974 CA LEU A 88 1.962 -6.805 -2.474 1.00 0.32 C ATOM 975 C LEU A 88 1.945 -8.093 -1.652 1.00 0.35 C ATOM 976 O LEU A 88 3.013 -8.632 -1.374 1.00 0.41 O ATOM 977 CB LEU A 88 2.785 -5.676 -1.838 1.00 0.35 C ATOM 978 CG LEU A 88 2.517 -5.278 -0.370 1.00 0.34 C ATOM 979 CD1 LEU A 88 1.044 -5.029 -0.068 1.00 0.36 C ATOM 980 CD2 LEU A 88 3.126 -6.264 0.629 1.00 0.30 C ATOM 0 H LEU A 88 0.018 -6.118 -2.095 1.00 0.27 H new ATOM 0 HA LEU A 88 2.468 -7.117 -3.388 1.00 0.32 H new ATOM 0 HB2 LEU A 88 3.836 -5.954 -1.915 1.00 0.35 H new ATOM 0 HB3 LEU A 88 2.645 -4.785 -2.450 1.00 0.35 H new ATOM 0 HG LEU A 88 3.027 -4.323 -0.241 1.00 0.34 H new ATOM 0 HD11 LEU A 88 0.929 -4.754 0.980 1.00 0.36 H new ATOM 0 HD12 LEU A 88 0.675 -4.220 -0.698 1.00 0.36 H new ATOM 0 HD13 LEU A 88 0.473 -5.935 -0.270 1.00 0.36 H new ATOM 0 HD21 LEU A 88 2.907 -5.935 1.645 1.00 0.30 H new ATOM 0 HD22 LEU A 88 2.700 -7.254 0.469 1.00 0.30 H new ATOM 0 HD23 LEU A 88 4.206 -6.306 0.486 1.00 0.30 H new ATOM 992 N LYS A 89 0.768 -8.635 -1.316 1.00 0.37 N ATOM 993 CA LYS A 89 0.627 -9.885 -0.558 1.00 0.46 C ATOM 994 C LYS A 89 1.442 -11.021 -1.154 1.00 0.47 C ATOM 995 O LYS A 89 2.032 -11.822 -0.434 1.00 0.58 O ATOM 996 CB LYS A 89 -0.864 -10.233 -0.462 1.00 0.56 C ATOM 997 CG LYS A 89 -1.098 -11.646 0.086 1.00 0.63 C ATOM 998 CD LYS A 89 -2.428 -11.754 0.841 1.00 1.00 C ATOM 999 CE LYS A 89 -3.638 -11.567 -0.080 1.00 1.64 C ATOM 1000 NZ LYS A 89 -4.903 -11.836 0.635 1.00 1.94 N ATOM 0 H LYS A 89 -0.126 -8.212 -1.566 1.00 0.37 H new ATOM 0 HA LYS A 89 1.030 -9.739 0.444 1.00 0.46 H new ATOM 0 HB2 LYS A 89 -1.363 -9.509 0.182 1.00 0.56 H new ATOM 0 HB3 LYS A 89 -1.319 -10.149 -1.449 1.00 0.56 H new ATOM 0 HG2 LYS A 89 -1.089 -12.361 -0.737 1.00 0.63 H new ATOM 0 HG3 LYS A 89 -0.279 -11.917 0.753 1.00 0.63 H new ATOM 0 HD2 LYS A 89 -2.490 -12.729 1.325 1.00 1.00 H new ATOM 0 HD3 LYS A 89 -2.456 -11.004 1.631 1.00 1.00 H new ATOM 0 HE2 LYS A 89 -3.647 -10.549 -0.470 1.00 1.64 H new ATOM 0 HE3 LYS A 89 -3.553 -12.236 -0.937 1.00 1.64 H new ATOM 0 HZ1 LYS A 89 -5.704 -11.701 -0.014 1.00 1.94 H new ATOM 0 HZ2 LYS A 89 -4.902 -12.815 0.985 1.00 1.94 H new ATOM 0 HZ3 LYS A 89 -4.994 -11.181 1.438 1.00 1.94 H new ATOM 1014 N GLU A 90 1.535 -11.076 -2.477 1.00 0.48 N ATOM 1015 CA GLU A 90 2.227 -12.147 -3.143 1.00 0.62 C ATOM 1016 C GLU A 90 3.767 -12.010 -3.032 1.00 0.65 C ATOM 1017 O GLU A 90 4.475 -12.995 -3.245 1.00 0.84 O ATOM 1018 CB GLU A 90 1.693 -12.168 -4.577 1.00 0.74 C ATOM 1019 CG GLU A 90 0.327 -12.876 -4.670 1.00 0.90 C ATOM 1020 CD GLU A 90 -0.306 -12.816 -6.069 1.00 1.10 C ATOM 1021 OE1 GLU A 90 -1.407 -12.223 -6.216 1.00 2.24 O ATOM 1022 OE2 GLU A 90 0.252 -13.411 -7.028 1.00 1.99 O ATOM 0 H GLU A 90 1.133 -10.380 -3.105 1.00 0.48 H new ATOM 0 HA GLU A 90 2.035 -13.110 -2.670 1.00 0.62 H new ATOM 0 HB2 GLU A 90 1.598 -11.146 -4.944 1.00 0.74 H new ATOM 0 HB3 GLU A 90 2.409 -12.674 -5.224 1.00 0.74 H new ATOM 0 HG2 GLU A 90 0.448 -13.920 -4.380 1.00 0.90 H new ATOM 0 HG3 GLU A 90 -0.357 -12.423 -3.952 1.00 0.90 H new ATOM 1029 N GLU A 91 4.282 -10.844 -2.617 1.00 0.58 N ATOM 1030 CA GLU A 91 5.686 -10.525 -2.288 1.00 0.62 C ATOM 1031 C GLU A 91 6.010 -10.656 -0.782 1.00 0.60 C ATOM 1032 O GLU A 91 6.998 -11.308 -0.431 1.00 0.69 O ATOM 1033 CB GLU A 91 5.982 -9.077 -2.746 1.00 0.73 C ATOM 1034 CG GLU A 91 6.601 -8.949 -4.141 1.00 0.54 C ATOM 1035 CD GLU A 91 7.974 -9.612 -4.286 1.00 1.80 C ATOM 1036 OE1 GLU A 91 8.712 -9.747 -3.283 1.00 3.00 O ATOM 1037 OE2 GLU A 91 8.342 -9.968 -5.432 1.00 2.70 O ATOM 0 H GLU A 91 3.681 -10.030 -2.491 1.00 0.58 H new ATOM 0 HA GLU A 91 6.313 -11.250 -2.807 1.00 0.62 H new ATOM 0 HB2 GLU A 91 5.052 -8.509 -2.725 1.00 0.73 H new ATOM 0 HB3 GLU A 91 6.655 -8.615 -2.024 1.00 0.73 H new ATOM 0 HG2 GLU A 91 5.920 -9.389 -4.869 1.00 0.54 H new ATOM 0 HG3 GLU A 91 6.693 -7.892 -4.389 1.00 0.54 H new ATOM 1044 N ILE A 92 5.187 -10.054 0.091 1.00 0.57 N ATOM 1045 CA ILE A 92 5.254 -10.086 1.568 1.00 0.60 C ATOM 1046 C ILE A 92 3.820 -10.179 2.104 1.00 0.55 C ATOM 1047 O ILE A 92 2.986 -9.362 1.723 1.00 0.61 O ATOM 1048 CB ILE A 92 5.929 -8.812 2.135 1.00 0.66 C ATOM 1049 CG1 ILE A 92 7.372 -8.699 1.592 1.00 0.93 C ATOM 1050 CG2 ILE A 92 5.882 -8.795 3.682 1.00 0.72 C ATOM 1051 CD1 ILE A 92 8.207 -7.564 2.193 1.00 1.13 C ATOM 0 H ILE A 92 4.401 -9.492 -0.235 1.00 0.57 H new ATOM 0 HA ILE A 92 5.850 -10.944 1.878 1.00 0.60 H new ATOM 0 HB ILE A 92 5.374 -7.936 1.800 1.00 0.66 H new ATOM 0 HG12 ILE A 92 7.887 -9.643 1.773 1.00 0.93 H new ATOM 0 HG13 ILE A 92 7.327 -8.563 0.511 1.00 0.93 H new ATOM 0 HG21 ILE A 92 6.363 -7.889 4.051 1.00 0.72 H new ATOM 0 HG22 ILE A 92 4.844 -8.816 4.015 1.00 0.72 H new ATOM 0 HG23 ILE A 92 6.405 -9.668 4.072 1.00 0.72 H new ATOM 0 HD11 ILE A 92 9.202 -7.569 1.748 1.00 1.13 H new ATOM 0 HD12 ILE A 92 7.723 -6.609 1.989 1.00 1.13 H new ATOM 0 HD13 ILE A 92 8.291 -7.705 3.271 1.00 1.13 H new ATOM 1063 N LYS A 93 3.504 -11.118 3.005 1.00 0.68 N ATOM 1064 CA LYS A 93 2.092 -11.360 3.383 1.00 0.63 C ATOM 1065 C LYS A 93 1.609 -10.680 4.672 1.00 0.62 C ATOM 1066 O LYS A 93 0.409 -10.714 4.953 1.00 0.57 O ATOM 1067 CB LYS A 93 1.801 -12.855 3.520 1.00 0.80 C ATOM 1068 CG LYS A 93 2.239 -13.752 2.363 1.00 1.36 C ATOM 1069 CD LYS A 93 1.861 -15.210 2.645 1.00 1.38 C ATOM 1070 CE LYS A 93 2.353 -16.112 1.513 1.00 2.26 C ATOM 1071 NZ LYS A 93 3.793 -16.436 1.641 1.00 3.30 N ATOM 0 H LYS A 93 4.183 -11.713 3.480 1.00 0.68 H new ATOM 0 HA LYS A 93 1.544 -10.905 2.558 1.00 0.63 H new ATOM 0 HB2 LYS A 93 2.284 -13.213 4.429 1.00 0.80 H new ATOM 0 HB3 LYS A 93 0.727 -12.981 3.659 1.00 0.80 H new ATOM 0 HG2 LYS A 93 1.767 -13.420 1.438 1.00 1.36 H new ATOM 0 HG3 LYS A 93 3.316 -13.670 2.219 1.00 1.36 H new ATOM 0 HD2 LYS A 93 2.298 -15.530 3.591 1.00 1.38 H new ATOM 0 HD3 LYS A 93 0.780 -15.300 2.747 1.00 1.38 H new ATOM 0 HE2 LYS A 93 1.774 -17.035 1.509 1.00 2.26 H new ATOM 0 HE3 LYS A 93 2.177 -15.620 0.556 1.00 2.26 H new ATOM 0 HZ1 LYS A 93 4.082 -17.049 0.852 1.00 3.30 H new ATOM 0 HZ2 LYS A 93 4.350 -15.558 1.619 1.00 3.30 H new ATOM 0 HZ3 LYS A 93 3.959 -16.929 2.542 1.00 3.30 H new ATOM 1085 N GLU A 94 2.513 -10.178 5.518 1.00 0.75 N ATOM 1086 CA GLU A 94 2.228 -9.884 6.925 1.00 0.82 C ATOM 1087 C GLU A 94 1.474 -8.565 7.184 1.00 0.76 C ATOM 1088 O GLU A 94 2.008 -7.625 7.773 1.00 0.82 O ATOM 1089 CB GLU A 94 3.518 -10.040 7.758 1.00 1.21 C ATOM 1090 CG GLU A 94 3.143 -10.451 9.183 1.00 2.90 C ATOM 1091 CD GLU A 94 4.335 -10.838 10.068 1.00 3.57 C ATOM 1092 OE1 GLU A 94 5.127 -11.726 9.668 1.00 3.47 O ATOM 1093 OE2 GLU A 94 4.438 -10.355 11.223 1.00 4.96 O ATOM 0 H GLU A 94 3.471 -9.962 5.243 1.00 0.75 H new ATOM 0 HA GLU A 94 1.504 -10.625 7.263 1.00 0.82 H new ATOM 0 HB2 GLU A 94 4.168 -10.790 7.308 1.00 1.21 H new ATOM 0 HB3 GLU A 94 4.074 -9.103 7.770 1.00 1.21 H new ATOM 0 HG2 GLU A 94 2.608 -9.628 9.656 1.00 2.90 H new ATOM 0 HG3 GLU A 94 2.454 -11.294 9.135 1.00 2.90 H new ATOM 1100 N MET A 95 0.202 -8.480 6.779 1.00 0.78 N ATOM 1101 CA MET A 95 -0.615 -7.269 6.949 1.00 0.84 C ATOM 1102 C MET A 95 -1.035 -6.923 8.384 1.00 0.79 C ATOM 1103 O MET A 95 -1.597 -5.844 8.590 1.00 0.82 O ATOM 1104 CB MET A 95 -1.771 -7.219 5.940 1.00 0.94 C ATOM 1105 CG MET A 95 -1.216 -6.890 4.550 1.00 1.02 C ATOM 1106 SD MET A 95 -1.088 -8.275 3.401 1.00 1.26 S ATOM 1107 CE MET A 95 0.084 -7.494 2.272 1.00 1.77 C ATOM 0 H MET A 95 -0.292 -9.248 6.324 1.00 0.78 H new ATOM 0 HA MET A 95 0.066 -6.451 6.714 1.00 0.84 H new ATOM 0 HB2 MET A 95 -2.292 -8.176 5.919 1.00 0.94 H new ATOM 0 HB3 MET A 95 -2.499 -6.466 6.241 1.00 0.94 H new ATOM 0 HG2 MET A 95 -1.850 -6.127 4.099 1.00 1.02 H new ATOM 0 HG3 MET A 95 -0.226 -6.451 4.671 1.00 1.02 H new ATOM 0 HE1 MET A 95 -0.024 -7.928 1.278 1.00 1.77 H new ATOM 0 HE2 MET A 95 -0.115 -6.423 2.224 1.00 1.77 H new ATOM 0 HE3 MET A 95 1.100 -7.659 2.631 1.00 1.77 H new ATOM 1117 N HIS A 96 -0.620 -7.703 9.389 1.00 0.74 N ATOM 1118 CA HIS A 96 -0.474 -7.193 10.764 1.00 0.68 C ATOM 1119 C HIS A 96 0.436 -5.948 10.827 1.00 0.56 C ATOM 1120 O HIS A 96 0.244 -5.040 11.640 1.00 0.77 O ATOM 1121 CB HIS A 96 0.079 -8.328 11.647 1.00 0.80 C ATOM 1122 CG HIS A 96 0.699 -7.871 12.946 1.00 2.06 C ATOM 1123 ND1 HIS A 96 0.074 -7.768 14.168 1.00 3.48 N ATOM 1124 CD2 HIS A 96 1.997 -7.470 13.125 1.00 2.56 C ATOM 1125 CE1 HIS A 96 0.968 -7.301 15.056 1.00 4.48 C ATOM 1126 NE2 HIS A 96 2.157 -7.098 14.466 1.00 3.93 N ATOM 0 H HIS A 96 -0.379 -8.688 9.280 1.00 0.74 H new ATOM 0 HA HIS A 96 -1.450 -6.876 11.131 1.00 0.68 H new ATOM 0 HB2 HIS A 96 -0.730 -9.023 11.871 1.00 0.80 H new ATOM 0 HB3 HIS A 96 0.826 -8.881 11.078 1.00 0.80 H new ATOM 0 HD2 HIS A 96 2.763 -7.445 12.364 1.00 2.56 H new ATOM 0 HE1 HIS A 96 0.759 -7.115 16.099 1.00 4.48 H new ATOM 0 HE2 HIS A 96 3.006 -6.744 14.906 1.00 3.93 H new ATOM 1134 N GLY A 97 1.426 -5.909 9.938 1.00 0.42 N ATOM 1135 CA GLY A 97 2.461 -4.888 9.848 1.00 0.42 C ATOM 1136 C GLY A 97 2.101 -3.622 9.092 1.00 0.39 C ATOM 1137 O GLY A 97 2.810 -2.625 9.222 1.00 0.50 O ATOM 0 H GLY A 97 1.531 -6.629 9.223 1.00 0.42 H new ATOM 0 HA2 GLY A 97 2.754 -4.609 10.860 1.00 0.42 H new ATOM 0 HA3 GLY A 97 3.337 -5.331 9.374 1.00 0.42 H new ATOM 1141 N LEU A 98 1.057 -3.649 8.270 1.00 0.46 N ATOM 1142 CA LEU A 98 0.783 -2.571 7.319 1.00 0.48 C ATOM 1143 C LEU A 98 -0.181 -1.552 7.920 1.00 0.48 C ATOM 1144 O LEU A 98 -1.147 -1.907 8.600 1.00 0.74 O ATOM 1145 CB LEU A 98 0.333 -3.155 5.969 1.00 0.69 C ATOM 1146 CG LEU A 98 1.397 -4.093 5.368 1.00 0.97 C ATOM 1147 CD1 LEU A 98 1.237 -4.288 3.874 1.00 2.27 C ATOM 1148 CD2 LEU A 98 2.793 -3.519 5.445 1.00 1.35 C ATOM 0 H LEU A 98 0.380 -4.411 8.242 1.00 0.46 H new ATOM 0 HA LEU A 98 1.697 -2.015 7.113 1.00 0.48 H new ATOM 0 HB2 LEU A 98 -0.600 -3.702 6.103 1.00 0.69 H new ATOM 0 HB3 LEU A 98 0.129 -2.343 5.271 1.00 0.69 H new ATOM 0 HG LEU A 98 1.262 -5.007 5.947 1.00 0.97 H new ATOM 0 HD11 LEU A 98 2.015 -4.958 3.509 1.00 2.27 H new ATOM 0 HD12 LEU A 98 0.259 -4.721 3.666 1.00 2.27 H new ATOM 0 HD13 LEU A 98 1.322 -3.325 3.370 1.00 2.27 H new ATOM 0 HD21 LEU A 98 3.501 -4.223 5.007 1.00 1.35 H new ATOM 0 HD22 LEU A 98 2.830 -2.578 4.896 1.00 1.35 H new ATOM 0 HD23 LEU A 98 3.056 -3.341 6.488 1.00 1.35 H new ATOM 1160 N ARG A 99 0.094 -0.278 7.659 1.00 0.44 N ATOM 1161 CA ARG A 99 -0.681 0.874 8.127 1.00 0.43 C ATOM 1162 C ARG A 99 -1.105 1.678 6.909 1.00 0.45 C ATOM 1163 O ARG A 99 -0.294 2.414 6.352 1.00 0.45 O ATOM 1164 CB ARG A 99 0.169 1.669 9.125 1.00 0.39 C ATOM 1165 CG ARG A 99 -0.737 2.529 10.006 1.00 0.51 C ATOM 1166 CD ARG A 99 0.109 3.502 10.815 1.00 0.65 C ATOM 1167 NE ARG A 99 -0.738 4.306 11.706 1.00 1.62 N ATOM 1168 CZ ARG A 99 -0.545 5.555 12.080 1.00 2.38 C ATOM 1169 NH1 ARG A 99 0.471 6.271 11.694 1.00 2.56 N ATOM 1170 NH2 ARG A 99 -1.411 6.149 12.842 1.00 3.40 N ATOM 0 H ARG A 99 0.896 -0.005 7.092 1.00 0.44 H new ATOM 0 HA ARG A 99 -1.587 0.580 8.656 1.00 0.43 H new ATOM 0 HB2 ARG A 99 0.753 0.987 9.744 1.00 0.39 H new ATOM 0 HB3 ARG A 99 0.878 2.301 8.590 1.00 0.39 H new ATOM 0 HG2 ARG A 99 -1.448 3.077 9.388 1.00 0.51 H new ATOM 0 HG3 ARG A 99 -1.319 1.895 10.675 1.00 0.51 H new ATOM 0 HD2 ARG A 99 0.844 2.952 11.402 1.00 0.65 H new ATOM 0 HD3 ARG A 99 0.663 4.157 10.142 1.00 0.65 H new ATOM 0 HE ARG A 99 -1.569 3.846 12.077 1.00 1.62 H new ATOM 0 HH11 ARG A 99 1.170 5.869 11.069 1.00 2.56 H new ATOM 0 HH12 ARG A 99 0.568 7.234 12.016 1.00 2.56 H new ATOM 0 HH21 ARG A 99 -2.244 5.649 13.153 1.00 3.40 H new ATOM 0 HH22 ARG A 99 -1.259 7.116 13.130 1.00 3.40 H new ATOM 1184 N ILE A 100 -2.320 1.433 6.428 1.00 0.44 N ATOM 1185 CA ILE A 100 -2.728 1.816 5.071 1.00 0.33 C ATOM 1186 C ILE A 100 -3.812 2.871 5.070 1.00 0.35 C ATOM 1187 O ILE A 100 -4.799 2.820 5.800 1.00 0.46 O ATOM 1188 CB ILE A 100 -3.118 0.605 4.180 1.00 0.28 C ATOM 1189 CG1 ILE A 100 -2.457 -0.737 4.567 1.00 0.43 C ATOM 1190 CG2 ILE A 100 -2.802 0.930 2.711 1.00 0.40 C ATOM 1191 CD1 ILE A 100 -2.783 -1.886 3.600 1.00 0.47 C ATOM 0 H ILE A 100 -3.052 0.965 6.963 1.00 0.44 H new ATOM 0 HA ILE A 100 -1.840 2.258 4.620 1.00 0.33 H new ATOM 0 HB ILE A 100 -4.186 0.457 4.339 1.00 0.28 H new ATOM 0 HG12 ILE A 100 -1.376 -0.602 4.606 1.00 0.43 H new ATOM 0 HG13 ILE A 100 -2.780 -1.015 5.570 1.00 0.43 H new ATOM 0 HG21 ILE A 100 -3.075 0.081 2.084 1.00 0.40 H new ATOM 0 HG22 ILE A 100 -3.370 1.807 2.402 1.00 0.40 H new ATOM 0 HG23 ILE A 100 -1.736 1.132 2.604 1.00 0.40 H new ATOM 0 HD11 ILE A 100 -2.285 -2.796 3.935 1.00 0.47 H new ATOM 0 HD12 ILE A 100 -3.861 -2.049 3.579 1.00 0.47 H new ATOM 0 HD13 ILE A 100 -2.435 -1.629 2.599 1.00 0.47 H new ATOM 1203 N PHE A 101 -3.574 3.829 4.194 1.00 0.34 N ATOM 1204 CA PHE A 101 -4.264 5.084 4.094 1.00 0.34 C ATOM 1205 C PHE A 101 -4.728 5.247 2.647 1.00 0.33 C ATOM 1206 O PHE A 101 -3.909 5.314 1.736 1.00 0.53 O ATOM 1207 CB PHE A 101 -3.223 6.117 4.522 1.00 0.35 C ATOM 1208 CG PHE A 101 -2.888 6.102 5.996 1.00 0.39 C ATOM 1209 CD1 PHE A 101 -1.703 5.485 6.431 1.00 1.63 C ATOM 1210 CD2 PHE A 101 -3.761 6.689 6.928 1.00 1.94 C ATOM 1211 CE1 PHE A 101 -1.391 5.453 7.798 1.00 1.57 C ATOM 1212 CE2 PHE A 101 -3.438 6.675 8.297 1.00 2.06 C ATOM 1213 CZ PHE A 101 -2.251 6.060 8.731 1.00 0.67 C ATOM 0 H PHE A 101 -2.842 3.736 3.490 1.00 0.34 H new ATOM 0 HA PHE A 101 -5.155 5.179 4.714 1.00 0.34 H new ATOM 0 HB2 PHE A 101 -2.308 5.948 3.954 1.00 0.35 H new ATOM 0 HB3 PHE A 101 -3.585 7.110 4.256 1.00 0.35 H new ATOM 0 HD1 PHE A 101 -1.033 5.036 5.713 1.00 1.63 H new ATOM 0 HD2 PHE A 101 -4.679 7.150 6.594 1.00 1.94 H new ATOM 0 HE1 PHE A 101 -0.490 4.962 8.135 1.00 1.57 H new ATOM 0 HE2 PHE A 101 -4.101 7.136 9.014 1.00 2.06 H new ATOM 0 HZ PHE A 101 -1.999 6.053 9.781 1.00 0.67 H new ATOM 1223 N THR A 102 -6.038 5.250 2.423 1.00 0.18 N ATOM 1224 CA THR A 102 -6.675 5.403 1.105 1.00 0.20 C ATOM 1225 C THR A 102 -7.699 6.520 1.135 1.00 0.21 C ATOM 1226 O THR A 102 -8.365 6.778 2.144 1.00 0.25 O ATOM 1227 CB THR A 102 -7.426 4.126 0.680 1.00 0.24 C ATOM 1228 OG1 THR A 102 -8.281 3.660 1.707 1.00 0.30 O ATOM 1229 CG2 THR A 102 -6.481 2.979 0.338 1.00 0.26 C ATOM 0 H THR A 102 -6.716 5.142 3.177 1.00 0.18 H new ATOM 0 HA THR A 102 -5.871 5.618 0.401 1.00 0.20 H new ATOM 0 HB THR A 102 -7.997 4.413 -0.203 1.00 0.24 H new ATOM 0 HG1 THR A 102 -9.211 3.696 1.400 1.00 0.30 H new ATOM 0 HG21 THR A 102 -7.062 2.104 0.045 1.00 0.26 H new ATOM 0 HG22 THR A 102 -5.832 3.276 -0.486 1.00 0.26 H new ATOM 0 HG23 THR A 102 -5.873 2.736 1.210 1.00 0.26 H new ATOM 1237 N SER A 103 -7.862 7.138 -0.023 1.00 0.26 N ATOM 1238 CA SER A 103 -8.878 8.142 -0.287 1.00 0.27 C ATOM 1239 C SER A 103 -9.290 8.135 -1.759 1.00 0.22 C ATOM 1240 O SER A 103 -8.688 7.441 -2.584 1.00 0.22 O ATOM 1241 CB SER A 103 -8.380 9.527 0.155 1.00 0.35 C ATOM 1242 OG SER A 103 -6.997 9.751 -0.064 1.00 0.64 O ATOM 0 H SER A 103 -7.271 6.948 -0.832 1.00 0.26 H new ATOM 0 HA SER A 103 -9.767 7.900 0.295 1.00 0.27 H new ATOM 0 HB2 SER A 103 -8.948 10.290 -0.377 1.00 0.35 H new ATOM 0 HB3 SER A 103 -8.592 9.654 1.217 1.00 0.35 H new ATOM 0 HG SER A 103 -6.878 10.558 -0.607 1.00 0.64 H new ATOM 1248 N VAL A 104 -10.320 8.905 -2.105 1.00 0.25 N ATOM 1249 CA VAL A 104 -10.809 9.022 -3.488 1.00 0.27 C ATOM 1250 C VAL A 104 -11.202 10.466 -3.828 1.00 0.40 C ATOM 1251 O VAL A 104 -11.937 11.088 -3.060 1.00 0.52 O ATOM 1252 CB VAL A 104 -11.938 8.005 -3.737 1.00 0.28 C ATOM 1253 CG1 VAL A 104 -13.158 8.141 -2.836 1.00 0.35 C ATOM 1254 CG2 VAL A 104 -12.425 8.013 -5.183 1.00 0.36 C ATOM 0 H VAL A 104 -10.844 9.469 -1.436 1.00 0.25 H new ATOM 0 HA VAL A 104 -9.999 8.774 -4.174 1.00 0.27 H new ATOM 0 HB VAL A 104 -11.453 7.060 -3.494 1.00 0.28 H new ATOM 0 HG11 VAL A 104 -13.890 7.377 -3.097 1.00 0.35 H new ATOM 0 HG12 VAL A 104 -12.858 8.016 -1.796 1.00 0.35 H new ATOM 0 HG13 VAL A 104 -13.601 9.128 -2.970 1.00 0.35 H new ATOM 0 HG21 VAL A 104 -13.221 7.278 -5.303 1.00 0.36 H new ATOM 0 HG22 VAL A 104 -12.805 9.003 -5.433 1.00 0.36 H new ATOM 0 HG23 VAL A 104 -11.597 7.764 -5.847 1.00 0.36 H new ATOM 1264 N PRO A 105 -10.717 11.034 -4.952 1.00 0.44 N ATOM 1265 CA PRO A 105 -10.983 12.418 -5.343 1.00 0.54 C ATOM 1266 C PRO A 105 -12.382 12.567 -5.965 1.00 0.64 C ATOM 1267 O PRO A 105 -12.662 12.058 -7.057 1.00 0.68 O ATOM 1268 CB PRO A 105 -9.847 12.782 -6.299 1.00 0.59 C ATOM 1269 CG PRO A 105 -9.489 11.448 -6.957 1.00 0.48 C ATOM 1270 CD PRO A 105 -9.740 10.442 -5.850 1.00 0.39 C ATOM 0 HA PRO A 105 -11.000 13.100 -4.493 1.00 0.54 H new ATOM 0 HB2 PRO A 105 -10.164 13.520 -7.036 1.00 0.59 H new ATOM 0 HB3 PRO A 105 -8.996 13.208 -5.767 1.00 0.59 H new ATOM 0 HG2 PRO A 105 -10.110 11.250 -7.831 1.00 0.48 H new ATOM 0 HG3 PRO A 105 -8.452 11.429 -7.292 1.00 0.48 H new ATOM 0 HD2 PRO A 105 -10.112 9.503 -6.259 1.00 0.39 H new ATOM 0 HD3 PRO A 105 -8.816 10.214 -5.319 1.00 0.39 H new