USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 517 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 40 ASN : amide:sc= -3.59! K(o=-6.3!,f=-3) USER MOD Set 1.2: A 41 THR OG1 : rot 180:sc= -2.75! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 74:sc= -3.7! USER MOD Single : A 24 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-0.66) USER MOD Single : A 28 GLN : amide:sc= -2.65! C(o=-2.6!,f=-4.1!) USER MOD Single : A 31 SER OG : rot 170:sc= -1.47 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 152:sc= -0.201 (180deg=-1.15) USER MOD Single : A 53 THR OG1 : rot 33:sc= 0.849 USER MOD Single : A 56 LYS NZ :NH3+ 159:sc= -1.56! (180deg=-2.83!) USER MOD Single : A 62 HIS : no HD1:sc= -1.45 K(o=-1.5,f=-5.1!) USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.758 USER MOD Single : A 67 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -8.571 -4.601 -4.291 1.00 0.00 N ATOM 78 CA ILE A 13 -8.782 -3.230 -4.746 1.00 0.00 C ATOM 79 C ILE A 13 -10.072 -2.646 -4.174 1.00 0.00 C ATOM 80 O ILE A 13 -10.961 -3.381 -3.744 1.00 0.00 O ATOM 81 CB ILE A 13 -8.828 -3.159 -6.287 1.00 0.00 C ATOM 82 CG1 ILE A 13 -7.549 -3.748 -6.882 1.00 0.00 C ATOM 83 CG2 ILE A 13 -9.018 -1.723 -6.753 1.00 0.00 C ATOM 84 CD1 ILE A 13 -6.293 -3.023 -6.450 1.00 0.00 C ATOM 0 HA ILE A 13 -7.939 -2.640 -4.385 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.678 -3.746 -6.634 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.472 -4.796 -6.592 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.618 -3.722 -7.969 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.048 -1.695 -7.842 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.954 -1.332 -6.354 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.189 -1.112 -6.397 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.424 -3.494 -6.910 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.349 -1.981 -6.764 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.200 -3.071 -5.365 1.00 0.00 H new ATOM 96 N GLY A 14 -10.166 -1.318 -4.177 1.00 0.00 N ATOM 97 CA GLY A 14 -11.348 -0.652 -3.661 1.00 0.00 C ATOM 98 C GLY A 14 -11.353 -0.550 -2.147 1.00 0.00 C ATOM 99 O GLY A 14 -12.391 -0.286 -1.540 1.00 0.00 O ATOM 0 H GLY A 14 -9.442 -0.691 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.411 0.349 -4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.236 -1.194 -3.987 1.00 0.00 H new ATOM 103 N LEU A 15 -10.194 -0.767 -1.536 1.00 0.00 N ATOM 104 CA LEU A 15 -10.070 -0.706 -0.084 1.00 0.00 C ATOM 105 C LEU A 15 -9.260 0.507 0.354 1.00 0.00 C ATOM 106 O LEU A 15 -8.392 0.981 -0.377 1.00 0.00 O ATOM 107 CB LEU A 15 -9.378 -1.966 0.428 1.00 0.00 C ATOM 108 CG LEU A 15 -9.989 -3.280 -0.044 1.00 0.00 C ATOM 109 CD1 LEU A 15 -9.102 -4.439 0.370 1.00 0.00 C ATOM 110 CD2 LEU A 15 -11.392 -3.447 0.518 1.00 0.00 C ATOM 0 H LEU A 15 -9.326 -0.987 -2.024 1.00 0.00 H new ATOM 0 HA LEU A 15 -11.075 -0.627 0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.333 -1.938 0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.389 -1.950 1.518 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.061 -3.267 -1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.544 -5.375 0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.115 -4.320 -0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.008 -4.456 1.456 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.813 -4.391 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.350 -3.447 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -12.020 -2.623 0.179 1.00 0.00 H new ATOM 122 N SER A 16 -9.518 0.979 1.567 1.00 0.00 N ATOM 123 CA SER A 16 -8.776 2.108 2.110 1.00 0.00 C ATOM 124 C SER A 16 -7.398 1.626 2.546 1.00 0.00 C ATOM 125 O SER A 16 -7.221 0.444 2.844 1.00 0.00 O ATOM 126 CB SER A 16 -9.522 2.726 3.295 1.00 0.00 C ATOM 127 OG SER A 16 -10.811 3.172 2.910 1.00 0.00 O ATOM 0 H SER A 16 -10.231 0.600 2.190 1.00 0.00 H new ATOM 0 HA SER A 16 -8.673 2.876 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.612 1.991 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.948 3.563 3.694 1.00 0.00 H new ATOM 0 HG SER A 16 -11.268 3.561 3.685 1.00 0.00 H new ATOM 133 N VAL A 17 -6.419 2.520 2.569 1.00 0.00 N ATOM 134 CA VAL A 17 -5.070 2.128 2.952 1.00 0.00 C ATOM 135 C VAL A 17 -4.328 3.245 3.676 1.00 0.00 C ATOM 136 O VAL A 17 -4.352 4.402 3.254 1.00 0.00 O ATOM 137 CB VAL A 17 -4.258 1.686 1.720 1.00 0.00 C ATOM 138 CG1 VAL A 17 -4.255 2.778 0.661 1.00 0.00 C ATOM 139 CG2 VAL A 17 -2.840 1.306 2.114 1.00 0.00 C ATOM 0 H VAL A 17 -6.530 3.506 2.331 1.00 0.00 H new ATOM 0 HA VAL A 17 -5.173 1.290 3.641 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.735 0.803 1.295 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.676 2.447 -0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.279 2.988 0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.807 3.683 1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.286 0.997 1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.346 2.165 2.569 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.869 0.483 2.828 1.00 0.00 H new ATOM 149 N ARG A 18 -3.655 2.878 4.763 1.00 0.00 N ATOM 150 CA ARG A 18 -2.884 3.833 5.550 1.00 0.00 C ATOM 151 C ARG A 18 -1.538 3.237 5.946 1.00 0.00 C ATOM 152 O ARG A 18 -1.441 2.052 6.262 1.00 0.00 O ATOM 153 CB ARG A 18 -3.655 4.253 6.802 1.00 0.00 C ATOM 154 CG ARG A 18 -4.016 3.094 7.715 1.00 0.00 C ATOM 155 CD ARG A 18 -4.607 3.584 9.028 1.00 0.00 C ATOM 156 NE ARG A 18 -5.761 4.455 8.818 1.00 0.00 N ATOM 157 CZ ARG A 18 -6.463 5.007 9.805 1.00 0.00 C ATOM 158 NH1 ARG A 18 -6.135 4.777 11.071 1.00 0.00 N ATOM 159 NH2 ARG A 18 -7.496 5.791 9.527 1.00 0.00 N ATOM 0 H ARG A 18 -3.629 1.923 5.119 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.712 4.715 4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.057 4.972 7.362 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.569 4.765 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.732 2.443 7.213 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.127 2.496 7.915 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.905 2.728 9.633 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.844 4.122 9.590 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.046 4.652 7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.342 4.175 11.291 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.676 5.203 11.823 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.753 5.971 8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.034 6.214 10.284 1.00 0.00 H new ATOM 173 N ILE A 19 -0.499 4.066 5.921 1.00 0.00 N ATOM 174 CA ILE A 19 0.842 3.618 6.272 1.00 0.00 C ATOM 175 C ILE A 19 1.230 4.079 7.675 1.00 0.00 C ATOM 176 O ILE A 19 0.938 5.209 8.068 1.00 0.00 O ATOM 177 CB ILE A 19 1.884 4.138 5.262 1.00 0.00 C ATOM 178 CG1 ILE A 19 1.441 3.811 3.833 1.00 0.00 C ATOM 179 CG2 ILE A 19 3.254 3.542 5.551 1.00 0.00 C ATOM 180 CD1 ILE A 19 2.475 4.173 2.781 1.00 0.00 C ATOM 0 H ILE A 19 -0.561 5.050 5.661 1.00 0.00 H new ATOM 0 HA ILE A 19 0.831 2.528 6.246 1.00 0.00 H new ATOM 0 HB ILE A 19 1.959 5.221 5.363 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.221 2.746 3.764 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.514 4.342 3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.976 3.921 4.827 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.568 3.821 6.557 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.201 2.456 5.476 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.095 3.914 1.793 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.677 5.243 2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.396 3.622 2.971 1.00 0.00 H new ATOM 192 N ALA A 20 1.893 3.201 8.422 1.00 0.00 N ATOM 193 CA ALA A 20 2.325 3.522 9.778 1.00 0.00 C ATOM 194 C ALA A 20 3.779 3.977 9.793 1.00 0.00 C ATOM 195 O ALA A 20 4.176 4.807 10.612 1.00 0.00 O ATOM 196 CB ALA A 20 2.132 2.322 10.693 1.00 0.00 C ATOM 0 H ALA A 20 2.143 2.262 8.111 1.00 0.00 H new ATOM 0 HA ALA A 20 1.710 4.343 10.146 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.459 2.577 11.701 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.078 2.045 10.712 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.721 1.483 10.322 1.00 0.00 H new ATOM 202 N ARG A 21 4.561 3.432 8.875 1.00 0.00 N ATOM 203 CA ARG A 21 5.969 3.774 8.759 1.00 0.00 C ATOM 204 C ARG A 21 6.461 3.535 7.335 1.00 0.00 C ATOM 205 O ARG A 21 6.202 2.485 6.747 1.00 0.00 O ATOM 206 CB ARG A 21 6.804 2.962 9.751 1.00 0.00 C ATOM 207 CG ARG A 21 6.424 3.199 11.203 1.00 0.00 C ATOM 208 CD ARG A 21 7.316 2.406 12.147 1.00 0.00 C ATOM 209 NE ARG A 21 8.723 2.779 12.018 1.00 0.00 N ATOM 210 CZ ARG A 21 9.208 3.973 12.348 1.00 0.00 C ATOM 211 NH1 ARG A 21 8.417 4.899 12.877 1.00 0.00 N ATOM 212 NH2 ARG A 21 10.494 4.240 12.162 1.00 0.00 N ATOM 0 H ARG A 21 4.240 2.744 8.193 1.00 0.00 H new ATOM 0 HA ARG A 21 6.084 4.832 8.994 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.693 1.902 9.524 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.857 3.209 9.615 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.503 4.262 11.432 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.383 2.915 11.359 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.991 2.569 13.175 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.204 1.341 11.942 1.00 0.00 H new ATOM 0 HE ARG A 21 9.372 2.082 11.653 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.429 4.697 13.033 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.797 5.812 13.127 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.110 3.530 11.766 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.867 5.155 12.415 1.00 0.00 H new ATOM 226 N SER A 22 7.159 4.520 6.781 1.00 0.00 N ATOM 227 CA SER A 22 7.672 4.419 5.418 1.00 0.00 C ATOM 228 C SER A 22 9.086 4.982 5.310 1.00 0.00 C ATOM 229 O SER A 22 9.552 5.696 6.198 1.00 0.00 O ATOM 230 CB SER A 22 6.743 5.158 4.458 1.00 0.00 C ATOM 231 OG SER A 22 6.559 6.501 4.866 1.00 0.00 O ATOM 0 H SER A 22 7.383 5.396 7.253 1.00 0.00 H new ATOM 0 HA SER A 22 7.710 3.363 5.150 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.160 5.134 3.451 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.779 4.651 4.416 1.00 0.00 H new ATOM 0 HG SER A 22 7.371 7.016 4.673 1.00 0.00 H new ATOM 237 N VAL A 23 9.761 4.651 4.212 1.00 0.00 N ATOM 238 CA VAL A 23 11.125 5.116 3.974 1.00 0.00 C ATOM 239 C VAL A 23 11.229 6.633 4.104 1.00 0.00 C ATOM 240 O VAL A 23 12.138 7.148 4.755 1.00 0.00 O ATOM 241 CB VAL A 23 11.625 4.692 2.578 1.00 0.00 C ATOM 242 CG1 VAL A 23 10.735 5.273 1.487 1.00 0.00 C ATOM 243 CG2 VAL A 23 13.074 5.112 2.374 1.00 0.00 C ATOM 0 H VAL A 23 9.384 4.060 3.471 1.00 0.00 H new ATOM 0 HA VAL A 23 11.752 4.652 4.735 1.00 0.00 H new ATOM 0 HB VAL A 23 11.575 3.605 2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.106 4.961 0.511 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.715 4.913 1.620 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.747 6.361 1.549 1.00 0.00 H new ATOM 0 HG21 VAL A 23 13.406 4.803 1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.155 6.195 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.700 4.639 3.130 1.00 0.00 H new ATOM 253 N HIS A 24 10.296 7.346 3.480 1.00 0.00 N ATOM 254 CA HIS A 24 10.293 8.803 3.529 1.00 0.00 C ATOM 255 C HIS A 24 9.327 9.310 4.597 1.00 0.00 C ATOM 256 O HIS A 24 8.202 8.824 4.712 1.00 0.00 O ATOM 257 CB HIS A 24 9.920 9.382 2.162 1.00 0.00 C ATOM 258 CG HIS A 24 10.864 8.987 1.069 1.00 0.00 C ATOM 259 ND1 HIS A 24 12.207 9.299 1.085 1.00 0.00 N ATOM 260 CD2 HIS A 24 10.652 8.303 -0.081 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.781 8.824 -0.006 1.00 0.00 C ATOM 262 NE2 HIS A 24 11.860 8.215 -0.728 1.00 0.00 N ATOM 0 H HIS A 24 9.535 6.939 2.936 1.00 0.00 H new ATOM 0 HA HIS A 24 11.298 9.135 3.790 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.914 9.054 1.899 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.892 10.469 2.232 1.00 0.00 H new ATOM 0 HD2 HIS A 24 9.710 7.902 -0.424 1.00 0.00 H new ATOM 0 HE1 HIS A 24 13.826 8.918 -0.263 1.00 0.00 H new ATOM 0 HE2 HIS A 24 12.020 7.753 -1.623 1.00 0.00 H new ATOM 271 N ARG A 25 9.781 10.283 5.378 1.00 0.00 N ATOM 272 CA ARG A 25 8.968 10.858 6.444 1.00 0.00 C ATOM 273 C ARG A 25 7.789 11.654 5.886 1.00 0.00 C ATOM 274 O ARG A 25 6.815 11.914 6.593 1.00 0.00 O ATOM 275 CB ARG A 25 9.830 11.761 7.331 1.00 0.00 C ATOM 276 CG ARG A 25 9.060 12.427 8.461 1.00 0.00 C ATOM 277 CD ARG A 25 9.964 13.316 9.304 1.00 0.00 C ATOM 278 NE ARG A 25 9.240 13.950 10.404 1.00 0.00 N ATOM 279 CZ ARG A 25 8.712 13.285 11.430 1.00 0.00 C ATOM 280 NH1 ARG A 25 8.862 11.969 11.526 1.00 0.00 N ATOM 281 NH2 ARG A 25 8.044 13.939 12.369 1.00 0.00 N ATOM 0 H ARG A 25 10.712 10.692 5.293 1.00 0.00 H new ATOM 0 HA ARG A 25 8.568 10.036 7.037 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.641 11.170 7.756 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.288 12.532 6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.246 13.022 8.047 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.607 11.664 9.093 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.784 12.721 9.706 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.408 14.085 8.672 1.00 0.00 H new ATOM 0 HE ARG A 25 9.133 14.964 10.385 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.384 11.462 10.811 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.455 11.465 12.314 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.934 14.951 12.306 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.639 13.430 13.155 1.00 0.00 H new ATOM 295 N ASP A 26 7.887 12.046 4.622 1.00 0.00 N ATOM 296 CA ASP A 26 6.834 12.821 3.980 1.00 0.00 C ATOM 297 C ASP A 26 5.686 11.936 3.494 1.00 0.00 C ATOM 298 O ASP A 26 4.724 12.430 2.907 1.00 0.00 O ATOM 299 CB ASP A 26 7.406 13.618 2.806 1.00 0.00 C ATOM 300 CG ASP A 26 8.006 12.725 1.736 1.00 0.00 C ATOM 301 OD1 ASP A 26 7.966 11.487 1.903 1.00 0.00 O ATOM 302 OD2 ASP A 26 8.514 13.264 0.731 1.00 0.00 O ATOM 0 H ASP A 26 8.685 11.840 4.021 1.00 0.00 H new ATOM 0 HA ASP A 26 6.433 13.505 4.728 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.617 14.227 2.366 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.170 14.303 3.174 1.00 0.00 H new ATOM 307 N ILE A 27 5.788 10.629 3.729 1.00 0.00 N ATOM 308 CA ILE A 27 4.751 9.703 3.298 1.00 0.00 C ATOM 309 C ILE A 27 4.389 8.689 4.386 1.00 0.00 C ATOM 310 O ILE A 27 3.533 7.829 4.174 1.00 0.00 O ATOM 311 CB ILE A 27 5.173 8.946 2.024 1.00 0.00 C ATOM 312 CG1 ILE A 27 6.448 8.140 2.288 1.00 0.00 C ATOM 313 CG2 ILE A 27 5.372 9.919 0.869 1.00 0.00 C ATOM 314 CD1 ILE A 27 7.011 7.460 1.054 1.00 0.00 C ATOM 0 H ILE A 27 6.573 10.193 4.212 1.00 0.00 H new ATOM 0 HA ILE A 27 3.871 10.310 3.087 1.00 0.00 H new ATOM 0 HB ILE A 27 4.380 8.252 1.747 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.206 8.804 2.703 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.238 7.383 3.044 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.670 9.368 -0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.439 10.448 0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.150 10.637 1.128 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.913 6.909 1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.271 6.770 0.649 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.254 8.212 0.303 1.00 0.00 H new ATOM 326 N GLN A 28 5.036 8.782 5.547 1.00 0.00 N ATOM 327 CA GLN A 28 4.763 7.862 6.642 1.00 0.00 C ATOM 328 C GLN A 28 3.609 8.359 7.507 1.00 0.00 C ATOM 329 O GLN A 28 3.367 9.562 7.606 1.00 0.00 O ATOM 330 CB GLN A 28 6.010 7.664 7.508 1.00 0.00 C ATOM 331 CG GLN A 28 6.459 8.923 8.234 1.00 0.00 C ATOM 332 CD GLN A 28 7.668 8.705 9.136 1.00 0.00 C ATOM 333 OE1 GLN A 28 8.140 9.639 9.785 1.00 0.00 O ATOM 334 NE2 GLN A 28 8.180 7.476 9.190 1.00 0.00 N ATOM 0 H GLN A 28 5.749 9.483 5.750 1.00 0.00 H new ATOM 0 HA GLN A 28 4.480 6.906 6.203 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.811 6.884 8.243 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.826 7.308 6.878 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.698 9.691 7.499 1.00 0.00 H new ATOM 0 HG3 GLN A 28 5.632 9.302 8.834 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.764 6.725 8.639 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.988 7.286 9.783 1.00 0.00 H new ATOM 343 N GLY A 29 2.904 7.423 8.137 1.00 0.00 N ATOM 344 CA GLY A 29 1.789 7.786 8.995 1.00 0.00 C ATOM 345 C GLY A 29 0.675 8.494 8.247 1.00 0.00 C ATOM 346 O GLY A 29 -0.166 9.153 8.859 1.00 0.00 O ATOM 0 H GLY A 29 3.084 6.421 8.069 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.390 6.887 9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.149 8.431 9.797 1.00 0.00 H new ATOM 350 N ILE A 30 0.668 8.365 6.924 1.00 0.00 N ATOM 351 CA ILE A 30 -0.346 9.003 6.104 1.00 0.00 C ATOM 352 C ILE A 30 -1.397 8.001 5.636 1.00 0.00 C ATOM 353 O ILE A 30 -1.083 7.034 4.941 1.00 0.00 O ATOM 354 CB ILE A 30 0.279 9.693 4.875 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.343 10.701 5.314 1.00 0.00 C ATOM 356 CG2 ILE A 30 -0.793 10.383 4.043 1.00 0.00 C ATOM 357 CD1 ILE A 30 0.803 11.793 6.217 1.00 0.00 C ATOM 0 H ILE A 30 1.355 7.823 6.400 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.827 9.755 6.729 1.00 0.00 H new ATOM 0 HB ILE A 30 0.754 8.930 4.258 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.141 10.172 5.834 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.787 11.158 4.429 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.331 10.864 3.181 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.519 9.645 3.701 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.297 11.135 4.650 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.611 12.472 6.490 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.025 12.347 5.692 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.385 11.346 7.119 1.00 0.00 H new ATOM 369 N SER A 31 -2.649 8.244 6.014 1.00 0.00 N ATOM 370 CA SER A 31 -3.750 7.370 5.627 1.00 0.00 C ATOM 371 C SER A 31 -4.401 7.877 4.345 1.00 0.00 C ATOM 372 O SER A 31 -4.403 9.080 4.079 1.00 0.00 O ATOM 373 CB SER A 31 -4.791 7.293 6.745 1.00 0.00 C ATOM 374 OG SER A 31 -4.220 6.782 7.937 1.00 0.00 O ATOM 0 H SER A 31 -2.926 9.040 6.589 1.00 0.00 H new ATOM 0 HA SER A 31 -3.351 6.371 5.451 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.204 8.285 6.931 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.619 6.657 6.432 1.00 0.00 H new ATOM 0 HG SER A 31 -4.854 6.892 8.676 1.00 0.00 H new ATOM 380 N GLY A 32 -4.947 6.965 3.545 1.00 0.00 N ATOM 381 CA GLY A 32 -5.577 7.372 2.306 1.00 0.00 C ATOM 382 C GLY A 32 -6.341 6.257 1.616 1.00 0.00 C ATOM 383 O GLY A 32 -6.687 5.247 2.231 1.00 0.00 O ATOM 0 H GLY A 32 -4.964 5.962 3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.260 8.197 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.813 7.751 1.627 1.00 0.00 H new ATOM 387 N ARG A 33 -6.610 6.464 0.333 1.00 0.00 N ATOM 388 CA ARG A 33 -7.346 5.507 -0.484 1.00 0.00 C ATOM 389 C ARG A 33 -6.442 4.728 -1.423 1.00 0.00 C ATOM 390 O ARG A 33 -5.248 4.957 -1.492 1.00 0.00 O ATOM 391 CB ARG A 33 -8.483 6.157 -1.234 1.00 0.00 C ATOM 392 CG ARG A 33 -9.777 6.142 -0.458 1.00 0.00 C ATOM 393 CD ARG A 33 -10.409 4.760 -0.454 1.00 0.00 C ATOM 394 NE ARG A 33 -10.769 4.324 -1.802 1.00 0.00 N ATOM 395 CZ ARG A 33 -11.435 3.202 -2.066 1.00 0.00 C ATOM 396 NH1 ARG A 33 -11.824 2.406 -1.077 1.00 0.00 N ATOM 397 NH2 ARG A 33 -11.716 2.878 -3.320 1.00 0.00 N ATOM 0 H ARG A 33 -6.323 7.303 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.780 4.788 0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.216 7.188 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.628 5.642 -2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.591 6.461 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.472 6.860 -0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.715 4.044 -0.014 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.299 4.769 0.175 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.494 4.914 -2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.613 2.653 -0.110 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.334 1.547 -1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.422 3.488 -4.083 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.226 2.018 -3.523 1.00 0.00 H new ATOM 411 N VAL A 34 -7.024 3.742 -2.076 1.00 0.00 N ATOM 412 CA VAL A 34 -6.266 2.846 -2.970 1.00 0.00 C ATOM 413 C VAL A 34 -6.432 3.144 -4.467 1.00 0.00 C ATOM 414 O VAL A 34 -7.479 3.616 -4.896 1.00 0.00 O ATOM 415 CB VAL A 34 -6.665 1.375 -2.728 1.00 0.00 C ATOM 416 CG1 VAL A 34 -8.105 1.129 -3.155 1.00 0.00 C ATOM 417 CG2 VAL A 34 -5.716 0.437 -3.458 1.00 0.00 C ATOM 0 H VAL A 34 -8.020 3.529 -2.014 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.221 3.026 -2.718 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.591 1.171 -1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.365 0.086 -2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.770 1.773 -2.579 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.213 1.352 -4.216 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.013 -0.596 -3.276 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.754 0.642 -4.528 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.700 0.592 -3.094 1.00 0.00 H new ATOM 427 N VAL A 35 -5.415 2.780 -5.268 1.00 0.00 N ATOM 428 CA VAL A 35 -5.502 2.909 -6.729 1.00 0.00 C ATOM 429 C VAL A 35 -4.946 1.650 -7.373 1.00 0.00 C ATOM 430 O VAL A 35 -5.577 1.041 -8.237 1.00 0.00 O ATOM 431 CB VAL A 35 -4.721 4.084 -7.363 1.00 0.00 C ATOM 432 CG1 VAL A 35 -5.553 4.764 -8.437 1.00 0.00 C ATOM 433 CG2 VAL A 35 -4.215 5.076 -6.340 1.00 0.00 C ATOM 0 H VAL A 35 -4.532 2.398 -4.930 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.562 3.088 -6.912 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.834 3.659 -7.832 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.985 5.588 -8.870 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.800 4.044 -9.217 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.472 5.150 -7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.675 5.877 -6.846 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.059 5.496 -5.792 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.546 4.571 -5.644 1.00 0.00 H new ATOM 443 N ASP A 36 -3.740 1.278 -6.942 1.00 0.00 N ATOM 444 CA ASP A 36 -3.066 0.100 -7.472 1.00 0.00 C ATOM 445 C ASP A 36 -1.960 -0.384 -6.533 1.00 0.00 C ATOM 446 O ASP A 36 -1.550 0.332 -5.618 1.00 0.00 O ATOM 447 CB ASP A 36 -2.487 0.414 -8.854 1.00 0.00 C ATOM 448 CG ASP A 36 -1.830 -0.789 -9.505 1.00 0.00 C ATOM 449 OD1 ASP A 36 -2.529 -1.798 -9.726 1.00 0.00 O ATOM 450 OD2 ASP A 36 -0.616 -0.720 -9.792 1.00 0.00 O ATOM 0 H ASP A 36 -3.212 1.778 -6.227 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.800 -0.701 -7.558 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.283 0.782 -9.501 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.755 1.216 -8.762 1.00 0.00 H new ATOM 455 N GLU A 37 -1.461 -1.593 -6.785 1.00 0.00 N ATOM 456 CA GLU A 37 -0.379 -2.167 -5.989 1.00 0.00 C ATOM 457 C GLU A 37 0.769 -2.592 -6.906 1.00 0.00 C ATOM 458 O GLU A 37 0.562 -3.348 -7.854 1.00 0.00 O ATOM 459 CB GLU A 37 -0.885 -3.368 -5.187 1.00 0.00 C ATOM 460 CG GLU A 37 -2.001 -3.024 -4.215 1.00 0.00 C ATOM 461 CD GLU A 37 -2.480 -4.228 -3.427 1.00 0.00 C ATOM 462 OE1 GLU A 37 -1.657 -4.833 -2.710 1.00 0.00 O ATOM 463 OE2 GLU A 37 -3.678 -4.565 -3.529 1.00 0.00 O ATOM 0 H GLU A 37 -1.791 -2.196 -7.538 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.018 -1.413 -5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.240 -4.133 -5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.052 -3.801 -4.633 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.652 -2.257 -3.523 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.839 -2.598 -4.766 1.00 0.00 H new ATOM 470 N THR A 38 1.975 -2.092 -6.637 1.00 0.00 N ATOM 471 CA THR A 38 3.132 -2.420 -7.466 1.00 0.00 C ATOM 472 C THR A 38 4.192 -3.188 -6.680 1.00 0.00 C ATOM 473 O THR A 38 4.258 -3.106 -5.453 1.00 0.00 O ATOM 474 CB THR A 38 3.737 -1.145 -8.052 1.00 0.00 C ATOM 475 OG1 THR A 38 2.782 -0.453 -8.838 1.00 0.00 O ATOM 476 CG2 THR A 38 4.949 -1.398 -8.923 1.00 0.00 C ATOM 0 H THR A 38 2.174 -1.464 -5.858 1.00 0.00 H new ATOM 0 HA THR A 38 2.787 -3.064 -8.275 1.00 0.00 H new ATOM 0 HB THR A 38 4.047 -0.553 -7.191 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.187 0.361 -9.203 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.327 -0.450 -9.305 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.725 -1.887 -8.334 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.669 -2.040 -9.758 1.00 0.00 H new ATOM 484 N ARG A 39 5.022 -3.932 -7.413 1.00 0.00 N ATOM 485 CA ARG A 39 6.091 -4.739 -6.825 1.00 0.00 C ATOM 486 C ARG A 39 6.797 -4.013 -5.681 1.00 0.00 C ATOM 487 O ARG A 39 7.013 -4.586 -4.614 1.00 0.00 O ATOM 488 CB ARG A 39 7.113 -5.107 -7.905 1.00 0.00 C ATOM 489 CG ARG A 39 7.771 -3.896 -8.549 1.00 0.00 C ATOM 490 CD ARG A 39 8.721 -4.291 -9.670 1.00 0.00 C ATOM 491 NE ARG A 39 9.376 -3.127 -10.262 1.00 0.00 N ATOM 492 CZ ARG A 39 10.246 -3.192 -11.268 1.00 0.00 C ATOM 493 NH1 ARG A 39 10.564 -4.363 -11.804 1.00 0.00 N ATOM 494 NH2 ARG A 39 10.795 -2.083 -11.741 1.00 0.00 N ATOM 0 H ARG A 39 4.972 -3.992 -8.430 1.00 0.00 H new ATOM 0 HA ARG A 39 5.635 -5.640 -6.415 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.884 -5.740 -7.465 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.619 -5.697 -8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.001 -3.232 -8.943 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.318 -3.335 -7.791 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.476 -4.975 -9.282 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.170 -4.829 -10.441 1.00 0.00 H new ATOM 0 HE ARG A 39 9.153 -2.207 -9.881 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.141 -5.219 -11.446 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.231 -4.407 -12.574 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.551 -1.180 -11.335 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.461 -2.132 -12.512 1.00 0.00 H new ATOM 508 N ASN A 40 7.157 -2.758 -5.908 1.00 0.00 N ATOM 509 CA ASN A 40 7.843 -1.974 -4.888 1.00 0.00 C ATOM 510 C ASN A 40 7.267 -0.569 -4.771 1.00 0.00 C ATOM 511 O ASN A 40 7.970 0.368 -4.393 1.00 0.00 O ATOM 512 CB ASN A 40 9.349 -1.906 -5.179 1.00 0.00 C ATOM 513 CG ASN A 40 9.708 -1.254 -6.514 1.00 0.00 C ATOM 514 OD1 ASN A 40 10.884 -1.194 -6.873 1.00 0.00 O ATOM 515 ND2 ASN A 40 8.721 -0.754 -7.257 1.00 0.00 N ATOM 0 H ASN A 40 6.987 -2.262 -6.783 1.00 0.00 H new ATOM 0 HA ASN A 40 7.688 -2.478 -3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.837 -1.353 -4.376 1.00 0.00 H new ATOM 0 HB3 ASN A 40 9.755 -2.917 -5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.931 -0.307 -8.149 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.756 -0.819 -6.933 1.00 0.00 H new ATOM 522 N THR A 41 5.986 -0.425 -5.089 1.00 0.00 N ATOM 523 CA THR A 41 5.334 0.875 -5.008 1.00 0.00 C ATOM 524 C THR A 41 3.834 0.730 -4.834 1.00 0.00 C ATOM 525 O THR A 41 3.242 -0.275 -5.227 1.00 0.00 O ATOM 526 CB THR A 41 5.647 1.722 -6.243 1.00 0.00 C ATOM 527 OG1 THR A 41 5.538 0.957 -7.430 1.00 0.00 O ATOM 528 CG2 THR A 41 7.028 2.336 -6.207 1.00 0.00 C ATOM 0 H THR A 41 5.383 -1.186 -5.403 1.00 0.00 H new ATOM 0 HA THR A 41 5.729 1.385 -4.130 1.00 0.00 H new ATOM 0 HB THR A 41 4.909 2.525 -6.235 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.741 1.523 -8.204 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.188 2.924 -7.111 1.00 0.00 H new ATOM 0 HG22 THR A 41 7.116 2.982 -5.333 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.776 1.545 -6.151 1.00 0.00 H new ATOM 536 N LEU A 42 3.226 1.741 -4.234 1.00 0.00 N ATOM 537 CA LEU A 42 1.790 1.732 -4.000 1.00 0.00 C ATOM 538 C LEU A 42 1.110 2.897 -4.694 1.00 0.00 C ATOM 539 O LEU A 42 1.749 3.877 -5.076 1.00 0.00 O ATOM 540 CB LEU A 42 1.481 1.788 -2.504 1.00 0.00 C ATOM 541 CG LEU A 42 1.755 0.498 -1.732 1.00 0.00 C ATOM 542 CD1 LEU A 42 1.385 0.669 -0.262 1.00 0.00 C ATOM 543 CD2 LEU A 42 0.979 -0.661 -2.348 1.00 0.00 C ATOM 0 H LEU A 42 3.704 2.578 -3.900 1.00 0.00 H new ATOM 0 HA LEU A 42 1.403 0.801 -4.414 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.069 2.591 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.431 2.053 -2.376 1.00 0.00 H new ATOM 0 HG LEU A 42 2.820 0.274 -1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.586 -0.259 0.274 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.978 1.474 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.326 0.914 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.183 -1.574 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.089 -0.444 -2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.287 -0.795 -3.385 1.00 0.00 H new ATOM 555 N ARG A 43 -0.198 2.777 -4.837 1.00 0.00 N ATOM 556 CA ARG A 43 -1.003 3.806 -5.463 1.00 0.00 C ATOM 557 C ARG A 43 -2.246 4.060 -4.620 1.00 0.00 C ATOM 558 O ARG A 43 -3.052 3.150 -4.403 1.00 0.00 O ATOM 559 CB ARG A 43 -1.372 3.393 -6.887 1.00 0.00 C ATOM 560 CG ARG A 43 -0.629 4.179 -7.954 1.00 0.00 C ATOM 561 CD ARG A 43 -0.996 3.711 -9.354 1.00 0.00 C ATOM 562 NE ARG A 43 -0.312 4.483 -10.389 1.00 0.00 N ATOM 563 CZ ARG A 43 1.004 4.456 -10.588 1.00 0.00 C ATOM 564 NH1 ARG A 43 1.778 3.663 -9.857 1.00 0.00 N ATOM 565 NH2 ARG A 43 1.547 5.214 -11.531 1.00 0.00 N ATOM 0 H ARG A 43 -0.729 1.965 -4.523 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.432 4.732 -5.524 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.162 2.331 -7.016 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.445 3.525 -7.029 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.860 5.239 -7.852 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.445 4.071 -7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.742 2.657 -9.461 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.074 3.795 -9.493 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.877 5.078 -10.995 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.365 3.069 -9.138 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.786 3.647 -10.015 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.956 5.817 -12.103 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.555 5.194 -11.684 1.00 0.00 H new ATOM 579 N ILE A 44 -2.376 5.296 -4.128 1.00 0.00 N ATOM 580 CA ILE A 44 -3.494 5.689 -3.264 1.00 0.00 C ATOM 581 C ILE A 44 -4.526 6.571 -3.968 1.00 0.00 C ATOM 582 O ILE A 44 -4.289 7.754 -4.195 1.00 0.00 O ATOM 583 CB ILE A 44 -2.954 6.450 -2.019 1.00 0.00 C ATOM 584 CG1 ILE A 44 -2.080 5.522 -1.174 1.00 0.00 C ATOM 585 CG2 ILE A 44 -4.074 7.053 -1.173 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.492 6.191 0.050 1.00 0.00 C ATOM 0 H ILE A 44 -1.714 6.048 -4.316 1.00 0.00 H new ATOM 0 HA ILE A 44 -3.997 4.766 -2.976 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.350 7.282 -2.382 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.674 4.664 -0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.269 5.138 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.644 7.573 -0.317 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.646 7.758 -1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.733 6.259 -0.822 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.884 5.473 0.601 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.870 7.032 -0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.297 6.551 0.690 1.00 0.00 H new ATOM 598 N GLU A 45 -5.688 5.994 -4.276 1.00 0.00 N ATOM 599 CA GLU A 45 -6.757 6.740 -4.914 1.00 0.00 C ATOM 600 C GLU A 45 -8.040 6.605 -4.119 1.00 0.00 C ATOM 601 O GLU A 45 -8.379 5.505 -3.629 1.00 0.00 O ATOM 602 CB GLU A 45 -6.999 6.283 -6.354 1.00 0.00 C ATOM 603 CG GLU A 45 -8.227 6.911 -6.996 1.00 0.00 C ATOM 604 CD GLU A 45 -8.475 6.410 -8.405 1.00 0.00 C ATOM 605 OE1 GLU A 45 -8.715 5.195 -8.570 1.00 0.00 O ATOM 606 OE2 GLU A 45 -8.428 7.232 -9.344 1.00 0.00 O ATOM 0 H GLU A 45 -5.906 5.015 -4.092 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.446 7.784 -4.941 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.122 6.524 -6.955 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.107 5.198 -6.369 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.101 6.699 -6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.107 7.994 -7.016 1.00 0.00 H new ATOM 613 N MET A 46 -8.737 7.735 -4.008 1.00 0.00 N ATOM 614 CA MET A 46 -10.004 7.820 -3.290 1.00 0.00 C ATOM 615 C MET A 46 -11.135 8.179 -4.248 1.00 0.00 C ATOM 616 O MET A 46 -10.945 8.977 -5.177 1.00 0.00 O ATOM 617 CB MET A 46 -9.909 8.852 -2.162 1.00 0.00 C ATOM 618 CG MET A 46 -9.473 10.230 -2.625 1.00 0.00 C ATOM 619 SD MET A 46 -8.498 11.098 -1.379 1.00 0.00 S ATOM 620 CE MET A 46 -7.023 10.078 -1.342 1.00 0.00 C ATOM 0 H MET A 46 -8.436 8.620 -4.416 1.00 0.00 H new ATOM 0 HA MET A 46 -10.220 6.846 -2.851 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.881 8.934 -1.675 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.205 8.492 -1.412 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.887 10.135 -3.539 1.00 0.00 H new ATOM 0 HG3 MET A 46 -10.354 10.823 -2.871 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.168 10.685 -1.046 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.159 9.268 -0.625 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.845 9.660 -2.333 1.00 0.00 H new ATOM 630 N ASP A 47 -12.302 7.568 -4.017 1.00 0.00 N ATOM 631 CA ASP A 47 -13.490 7.771 -4.850 1.00 0.00 C ATOM 632 C ASP A 47 -13.689 9.232 -5.230 1.00 0.00 C ATOM 633 O ASP A 47 -14.241 9.536 -6.289 1.00 0.00 O ATOM 634 CB ASP A 47 -14.733 7.251 -4.122 1.00 0.00 C ATOM 635 CG ASP A 47 -15.985 7.326 -4.975 1.00 0.00 C ATOM 636 OD1 ASP A 47 -15.885 7.741 -6.148 1.00 0.00 O ATOM 637 OD2 ASP A 47 -17.069 6.962 -4.469 1.00 0.00 O ATOM 0 H ASP A 47 -12.449 6.918 -3.245 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.337 7.212 -5.773 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -14.566 6.217 -3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.884 7.830 -3.211 1.00 0.00 H new ATOM 642 N ASP A 48 -13.225 10.134 -4.383 1.00 0.00 N ATOM 643 CA ASP A 48 -13.345 11.561 -4.659 1.00 0.00 C ATOM 644 C ASP A 48 -12.648 11.914 -5.973 1.00 0.00 C ATOM 645 O ASP A 48 -12.841 13.001 -6.519 1.00 0.00 O ATOM 646 CB ASP A 48 -12.748 12.379 -3.514 1.00 0.00 C ATOM 647 CG ASP A 48 -13.427 12.101 -2.189 1.00 0.00 C ATOM 648 OD1 ASP A 48 -14.650 12.330 -2.088 1.00 0.00 O ATOM 649 OD2 ASP A 48 -12.736 11.654 -1.249 1.00 0.00 O ATOM 0 H ASP A 48 -12.763 9.909 -3.502 1.00 0.00 H new ATOM 0 HA ASP A 48 -14.404 11.803 -4.749 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.685 12.156 -3.428 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -12.833 13.440 -3.747 1.00 0.00 H new ATOM 654 N GLY A 49 -11.829 10.987 -6.470 1.00 0.00 N ATOM 655 CA GLY A 49 -11.105 11.208 -7.704 1.00 0.00 C ATOM 656 C GLY A 49 -9.692 11.681 -7.451 1.00 0.00 C ATOM 657 O GLY A 49 -9.042 12.232 -8.339 1.00 0.00 O ATOM 0 H GLY A 49 -11.656 10.082 -6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.081 10.284 -8.281 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.633 11.947 -8.307 1.00 0.00 H new ATOM 661 N ARG A 50 -9.217 11.465 -6.231 1.00 0.00 N ATOM 662 CA ARG A 50 -7.863 11.874 -5.855 1.00 0.00 C ATOM 663 C ARG A 50 -6.931 10.672 -5.769 1.00 0.00 C ATOM 664 O ARG A 50 -7.170 9.753 -4.989 1.00 0.00 O ATOM 665 CB ARG A 50 -7.876 12.629 -4.524 1.00 0.00 C ATOM 666 CG ARG A 50 -8.692 13.914 -4.539 1.00 0.00 C ATOM 667 CD ARG A 50 -8.064 14.981 -5.426 1.00 0.00 C ATOM 668 NE ARG A 50 -8.212 14.684 -6.849 1.00 0.00 N ATOM 669 CZ ARG A 50 -7.699 15.434 -7.821 1.00 0.00 C ATOM 670 NH1 ARG A 50 -6.991 16.518 -7.530 1.00 0.00 N ATOM 671 NH2 ARG A 50 -7.895 15.099 -9.090 1.00 0.00 N ATOM 0 H ARG A 50 -9.744 11.011 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.490 12.541 -6.632 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.271 11.971 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.850 12.868 -4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.701 13.698 -4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.784 14.296 -3.522 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.524 15.945 -5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.005 15.072 -5.185 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.740 13.852 -7.113 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.837 16.781 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.600 17.089 -8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.439 14.267 -9.320 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.502 15.673 -9.836 1.00 0.00 H new ATOM 685 N GLU A 51 -5.869 10.687 -6.568 1.00 0.00 N ATOM 686 CA GLU A 51 -4.907 9.595 -6.575 1.00 0.00 C ATOM 687 C GLU A 51 -3.506 10.092 -6.209 1.00 0.00 C ATOM 688 O GLU A 51 -3.138 11.224 -6.520 1.00 0.00 O ATOM 689 CB GLU A 51 -4.881 8.918 -7.947 1.00 0.00 C ATOM 690 CG GLU A 51 -4.260 9.764 -9.052 1.00 0.00 C ATOM 691 CD GLU A 51 -5.079 10.996 -9.384 1.00 0.00 C ATOM 692 OE1 GLU A 51 -6.251 10.840 -9.787 1.00 0.00 O ATOM 693 OE2 GLU A 51 -4.546 12.118 -9.245 1.00 0.00 O ATOM 0 H GLU A 51 -5.654 11.443 -7.218 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.219 8.868 -5.825 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.327 7.982 -7.867 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.901 8.661 -8.232 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.259 10.071 -8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.149 9.155 -9.949 1.00 0.00 H new ATOM 700 N ILE A 52 -2.730 9.235 -5.546 1.00 0.00 N ATOM 701 CA ILE A 52 -1.371 9.585 -5.137 1.00 0.00 C ATOM 702 C ILE A 52 -0.528 8.334 -4.870 1.00 0.00 C ATOM 703 O ILE A 52 -0.887 7.501 -4.040 1.00 0.00 O ATOM 704 CB ILE A 52 -1.382 10.466 -3.873 1.00 0.00 C ATOM 705 CG1 ILE A 52 0.039 10.902 -3.509 1.00 0.00 C ATOM 706 CG2 ILE A 52 -2.029 9.722 -2.714 1.00 0.00 C ATOM 707 CD1 ILE A 52 0.103 11.784 -2.272 1.00 0.00 C ATOM 0 H ILE A 52 -3.020 8.294 -5.281 1.00 0.00 H new ATOM 0 HA ILE A 52 -0.926 10.143 -5.961 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.970 11.360 -4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.652 10.016 -3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.473 11.440 -4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.029 10.358 -1.828 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -3.055 9.463 -2.975 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.467 8.811 -2.507 1.00 0.00 H new ATOM 0 HD11 ILE A 52 1.139 12.056 -2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.483 12.688 -2.439 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.301 11.242 -1.417 1.00 0.00 H new ATOM 719 N THR A 53 0.593 8.212 -5.580 1.00 0.00 N ATOM 720 CA THR A 53 1.485 7.062 -5.425 1.00 0.00 C ATOM 721 C THR A 53 2.319 7.160 -4.149 1.00 0.00 C ATOM 722 O THR A 53 2.572 8.253 -3.643 1.00 0.00 O ATOM 723 CB THR A 53 2.407 6.944 -6.639 1.00 0.00 C ATOM 724 OG1 THR A 53 3.276 5.834 -6.503 1.00 0.00 O ATOM 725 CG2 THR A 53 3.261 8.172 -6.863 1.00 0.00 C ATOM 0 H THR A 53 0.906 8.896 -6.269 1.00 0.00 H new ATOM 0 HA THR A 53 0.862 6.170 -5.351 1.00 0.00 H new ATOM 0 HB THR A 53 1.743 6.822 -7.495 1.00 0.00 H new ATOM 0 HG1 THR A 53 2.817 5.117 -6.017 1.00 0.00 H new ATOM 0 HG21 THR A 53 3.891 8.022 -7.740 1.00 0.00 H new ATOM 0 HG22 THR A 53 2.618 9.038 -7.022 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.890 8.342 -5.989 1.00 0.00 H new ATOM 733 N VAL A 54 2.744 6.004 -3.631 1.00 0.00 N ATOM 734 CA VAL A 54 3.552 5.958 -2.413 1.00 0.00 C ATOM 735 C VAL A 54 4.475 4.730 -2.397 1.00 0.00 C ATOM 736 O VAL A 54 4.007 3.594 -2.476 1.00 0.00 O ATOM 737 CB VAL A 54 2.659 5.932 -1.157 1.00 0.00 C ATOM 738 CG1 VAL A 54 3.507 5.993 0.105 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.657 7.077 -1.192 1.00 0.00 C ATOM 0 H VAL A 54 2.542 5.090 -4.036 1.00 0.00 H new ATOM 0 HA VAL A 54 4.163 6.861 -2.404 1.00 0.00 H new ATOM 0 HB VAL A 54 2.104 4.994 -1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.858 5.974 0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 54 4.180 5.136 0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 54 4.091 6.913 0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.035 7.043 -0.298 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.191 8.027 -1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.027 6.982 -2.076 1.00 0.00 H new ATOM 749 N PRO A 55 5.805 4.944 -2.302 1.00 0.00 N ATOM 750 CA PRO A 55 6.796 3.850 -2.284 1.00 0.00 C ATOM 751 C PRO A 55 6.628 2.896 -1.098 1.00 0.00 C ATOM 752 O PRO A 55 6.773 3.295 0.057 1.00 0.00 O ATOM 753 CB PRO A 55 8.141 4.580 -2.177 1.00 0.00 C ATOM 754 CG PRO A 55 7.865 5.972 -2.630 1.00 0.00 C ATOM 755 CD PRO A 55 6.453 6.263 -2.216 1.00 0.00 C ATOM 0 HA PRO A 55 6.694 3.219 -3.167 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.517 4.566 -1.154 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.898 4.105 -2.801 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.560 6.677 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.983 6.063 -3.710 1.00 0.00 H new ATOM 0 HD2 PRO A 55 6.404 6.672 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.980 6.989 -2.877 1.00 0.00 H new ATOM 763 N LYS A 56 6.333 1.629 -1.397 1.00 0.00 N ATOM 764 CA LYS A 56 6.158 0.610 -0.362 1.00 0.00 C ATOM 765 C LYS A 56 7.393 -0.274 -0.210 1.00 0.00 C ATOM 766 O LYS A 56 7.419 -1.163 0.641 1.00 0.00 O ATOM 767 CB LYS A 56 4.954 -0.275 -0.669 1.00 0.00 C ATOM 768 CG LYS A 56 5.032 -0.950 -2.031 1.00 0.00 C ATOM 769 CD LYS A 56 3.980 -2.038 -2.190 1.00 0.00 C ATOM 770 CE LYS A 56 4.424 -3.358 -1.572 1.00 0.00 C ATOM 771 NZ LYS A 56 4.592 -3.268 -0.095 1.00 0.00 N ATOM 0 H LYS A 56 6.210 1.285 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 56 5.997 1.145 0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.868 -1.040 0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.047 0.328 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.902 -0.203 -2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.024 -1.382 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.050 -1.714 -1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.770 -2.186 -3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.690 -4.130 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.366 -3.668 -2.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.541 -4.221 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.516 -2.844 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.836 -2.676 0.305 1.00 0.00 H new ATOM 785 N GLY A 57 8.410 -0.051 -1.041 1.00 0.00 N ATOM 786 CA GLY A 57 9.612 -0.869 -0.968 1.00 0.00 C ATOM 787 C GLY A 57 10.144 -0.996 0.448 1.00 0.00 C ATOM 788 O GLY A 57 10.816 -1.971 0.782 1.00 0.00 O ATOM 0 H GLY A 57 8.425 0.675 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.396 -1.862 -1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.383 -0.434 -1.605 1.00 0.00 H new ATOM 792 N ILE A 58 9.823 -0.015 1.281 1.00 0.00 N ATOM 793 CA ILE A 58 10.244 -0.008 2.667 1.00 0.00 C ATOM 794 C ILE A 58 9.221 0.754 3.500 1.00 0.00 C ATOM 795 O ILE A 58 9.534 1.784 4.097 1.00 0.00 O ATOM 796 CB ILE A 58 11.637 0.639 2.855 1.00 0.00 C ATOM 797 CG1 ILE A 58 12.667 0.017 1.903 1.00 0.00 C ATOM 798 CG2 ILE A 58 12.096 0.505 4.303 1.00 0.00 C ATOM 799 CD1 ILE A 58 12.558 0.519 0.479 1.00 0.00 C ATOM 0 H ILE A 58 9.264 0.795 1.011 1.00 0.00 H new ATOM 0 HA ILE A 58 10.314 -1.045 2.995 1.00 0.00 H new ATOM 0 HB ILE A 58 11.553 1.699 2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.669 0.227 2.278 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.546 -1.066 1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.077 0.965 4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 58 11.382 1.004 4.959 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.157 -0.550 4.569 1.00 0.00 H new ATOM 0 HD11 ILE A 58 13.317 0.036 -0.136 1.00 0.00 H new ATOM 0 HD12 ILE A 58 11.569 0.285 0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.709 1.598 0.461 1.00 0.00 H new ATOM 811 N ALA A 59 7.982 0.263 3.511 1.00 0.00 N ATOM 812 CA ALA A 59 6.920 0.943 4.251 1.00 0.00 C ATOM 813 C ALA A 59 5.830 0.003 4.771 1.00 0.00 C ATOM 814 O ALA A 59 5.138 -0.655 3.999 1.00 0.00 O ATOM 815 CB ALA A 59 6.296 2.019 3.376 1.00 0.00 C ATOM 0 H ALA A 59 7.692 -0.586 3.026 1.00 0.00 H new ATOM 0 HA ALA A 59 7.390 1.384 5.130 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.505 2.525 3.930 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.059 2.743 3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.877 1.561 2.480 1.00 0.00 H new ATOM 821 N VAL A 60 5.645 -0.012 6.091 1.00 0.00 N ATOM 822 CA VAL A 60 4.604 -0.831 6.703 1.00 0.00 C ATOM 823 C VAL A 60 3.258 -0.125 6.584 1.00 0.00 C ATOM 824 O VAL A 60 3.180 1.093 6.737 1.00 0.00 O ATOM 825 CB VAL A 60 4.895 -1.117 8.191 1.00 0.00 C ATOM 826 CG1 VAL A 60 4.980 0.180 8.981 1.00 0.00 C ATOM 827 CG2 VAL A 60 3.831 -2.036 8.776 1.00 0.00 C ATOM 0 H VAL A 60 6.200 0.531 6.752 1.00 0.00 H new ATOM 0 HA VAL A 60 4.582 -1.783 6.173 1.00 0.00 H new ATOM 0 HB VAL A 60 5.859 -1.621 8.262 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.186 -0.044 10.028 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.781 0.799 8.578 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.034 0.716 8.904 1.00 0.00 H new ATOM 0 HG21 VAL A 60 4.052 -2.227 9.826 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.854 -1.561 8.692 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.824 -2.979 8.229 1.00 0.00 H new ATOM 837 N PHE A 61 2.202 -0.878 6.302 1.00 0.00 N ATOM 838 CA PHE A 61 0.880 -0.282 6.157 1.00 0.00 C ATOM 839 C PHE A 61 -0.230 -1.291 6.418 1.00 0.00 C ATOM 840 O PHE A 61 0.015 -2.493 6.504 1.00 0.00 O ATOM 841 CB PHE A 61 0.732 0.327 4.764 1.00 0.00 C ATOM 842 CG PHE A 61 1.068 -0.621 3.647 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.338 -1.785 3.457 1.00 0.00 C ATOM 844 CD2 PHE A 61 2.118 -0.345 2.789 1.00 0.00 C ATOM 845 CE1 PHE A 61 0.653 -2.653 2.429 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.436 -1.211 1.761 1.00 0.00 C ATOM 847 CZ PHE A 61 1.703 -2.366 1.581 1.00 0.00 C ATOM 0 H PHE A 61 2.233 -1.889 6.171 1.00 0.00 H new ATOM 0 HA PHE A 61 0.785 0.504 6.906 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.293 0.674 4.637 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.377 1.203 4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.484 -2.015 4.119 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.695 0.558 2.925 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.077 -3.556 2.289 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.258 -0.984 1.098 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.951 -3.044 0.778 1.00 0.00 H new ATOM 857 N HIS A 62 -1.451 -0.783 6.548 1.00 0.00 N ATOM 858 CA HIS A 62 -2.609 -1.631 6.806 1.00 0.00 C ATOM 859 C HIS A 62 -3.800 -1.192 5.954 1.00 0.00 C ATOM 860 O HIS A 62 -4.164 -0.016 5.942 1.00 0.00 O ATOM 861 CB HIS A 62 -2.979 -1.564 8.289 1.00 0.00 C ATOM 862 CG HIS A 62 -1.808 -1.709 9.213 1.00 0.00 C ATOM 863 ND1 HIS A 62 -0.985 -2.816 9.222 1.00 0.00 N ATOM 864 CD2 HIS A 62 -1.322 -0.874 10.162 1.00 0.00 C ATOM 865 CE1 HIS A 62 -0.045 -2.655 10.137 1.00 0.00 C ATOM 866 NE2 HIS A 62 -0.226 -1.485 10.720 1.00 0.00 N ATOM 0 H HIS A 62 -1.664 0.212 6.479 1.00 0.00 H new ATOM 0 HA HIS A 62 -2.354 -2.657 6.542 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -3.471 -0.612 8.488 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -3.703 -2.349 8.509 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -1.722 0.093 10.430 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.739 -3.361 10.368 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.354 -1.097 11.464 1.00 0.00 H new ATOM 875 N PHE A 63 -4.405 -2.142 5.245 1.00 0.00 N ATOM 876 CA PHE A 63 -5.557 -1.847 4.395 1.00 0.00 C ATOM 877 C PHE A 63 -6.867 -2.100 5.136 1.00 0.00 C ATOM 878 O PHE A 63 -7.036 -3.134 5.779 1.00 0.00 O ATOM 879 CB PHE A 63 -5.527 -2.701 3.123 1.00 0.00 C ATOM 880 CG PHE A 63 -4.538 -2.241 2.088 1.00 0.00 C ATOM 881 CD1 PHE A 63 -3.227 -1.949 2.432 1.00 0.00 C ATOM 882 CD2 PHE A 63 -4.926 -2.104 0.765 1.00 0.00 C ATOM 883 CE1 PHE A 63 -2.324 -1.530 1.472 1.00 0.00 C ATOM 884 CE2 PHE A 63 -4.026 -1.687 -0.197 1.00 0.00 C ATOM 885 CZ PHE A 63 -2.725 -1.399 0.157 1.00 0.00 C ATOM 0 H PHE A 63 -4.118 -3.121 5.242 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.499 -0.793 4.125 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.295 -3.730 3.397 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.523 -2.705 2.680 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -2.908 -2.050 3.459 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.944 -2.326 0.482 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.305 -1.305 1.751 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -4.341 -1.587 -1.225 1.00 0.00 H new ATOM 0 HZ PHE A 63 -2.020 -1.071 -0.593 1.00 0.00 H new ATOM 895 N ARG A 64 -7.797 -1.154 5.033 1.00 0.00 N ATOM 896 CA ARG A 64 -9.096 -1.287 5.685 1.00 0.00 C ATOM 897 C ARG A 64 -10.196 -1.513 4.653 1.00 0.00 C ATOM 898 O ARG A 64 -10.142 -0.975 3.548 1.00 0.00 O ATOM 899 CB ARG A 64 -9.421 -0.042 6.513 1.00 0.00 C ATOM 900 CG ARG A 64 -8.494 0.181 7.699 1.00 0.00 C ATOM 901 CD ARG A 64 -7.079 0.525 7.256 1.00 0.00 C ATOM 902 NE ARG A 64 -7.058 1.613 6.279 1.00 0.00 N ATOM 903 CZ ARG A 64 -7.457 2.856 6.540 1.00 0.00 C ATOM 904 NH1 ARG A 64 -7.865 3.190 7.758 1.00 0.00 N ATOM 905 NH2 ARG A 64 -7.433 3.773 5.582 1.00 0.00 N ATOM 0 H ARG A 64 -7.675 -0.289 4.506 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.046 -2.150 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -9.379 0.833 5.864 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.445 -0.119 6.877 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -8.886 0.987 8.320 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -8.473 -0.716 8.317 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -6.486 0.808 8.126 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -6.610 -0.359 6.824 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.717 1.407 5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.874 2.492 8.502 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.169 4.144 7.950 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.109 3.525 4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.738 4.726 5.780 1.00 0.00 H new ATOM 919 N THR A 65 -11.197 -2.308 5.020 1.00 0.00 N ATOM 920 CA THR A 65 -12.310 -2.596 4.121 1.00 0.00 C ATOM 921 C THR A 65 -13.608 -2.001 4.666 1.00 0.00 C ATOM 922 O THR A 65 -13.940 -2.198 5.837 1.00 0.00 O ATOM 923 CB THR A 65 -12.472 -4.104 3.938 1.00 0.00 C ATOM 924 OG1 THR A 65 -11.250 -4.695 3.534 1.00 0.00 O ATOM 925 CG2 THR A 65 -13.518 -4.473 2.909 1.00 0.00 C ATOM 0 H THR A 65 -11.260 -2.763 5.931 1.00 0.00 H new ATOM 0 HA THR A 65 -12.092 -2.142 3.154 1.00 0.00 H new ATOM 0 HB THR A 65 -12.791 -4.479 4.910 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.374 -5.661 3.424 1.00 0.00 H new ATOM 0 HG21 THR A 65 -13.582 -5.558 2.828 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.485 -4.074 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.241 -4.053 1.942 1.00 0.00 H new ATOM 933 N PRO A 66 -14.359 -1.262 3.824 1.00 0.00 N ATOM 934 CA PRO A 66 -15.623 -0.636 4.228 1.00 0.00 C ATOM 935 C PRO A 66 -16.552 -1.596 4.966 1.00 0.00 C ATOM 936 O PRO A 66 -17.323 -1.182 5.832 1.00 0.00 O ATOM 937 CB PRO A 66 -16.241 -0.205 2.898 1.00 0.00 C ATOM 938 CG PRO A 66 -15.075 0.028 2.004 1.00 0.00 C ATOM 939 CD PRO A 66 -14.033 -0.978 2.412 1.00 0.00 C ATOM 0 HA PRO A 66 -15.463 0.183 4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -16.900 -0.976 2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -16.840 0.698 3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -15.353 -0.101 0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -14.698 1.045 2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -14.084 -1.878 1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -13.025 -0.577 2.306 1.00 0.00 H new ATOM 947 N GLN A 67 -16.476 -2.878 4.622 1.00 0.00 N ATOM 948 CA GLN A 67 -17.310 -3.886 5.257 1.00 0.00 C ATOM 949 C GLN A 67 -16.896 -4.101 6.714 1.00 0.00 C ATOM 950 O GLN A 67 -17.617 -4.735 7.484 1.00 0.00 O ATOM 951 CB GLN A 67 -17.217 -5.197 4.478 1.00 0.00 C ATOM 952 CG GLN A 67 -17.920 -6.363 5.149 1.00 0.00 C ATOM 953 CD GLN A 67 -17.760 -7.649 4.372 1.00 0.00 C ATOM 954 OE1 GLN A 67 -18.426 -7.868 3.360 1.00 0.00 O ATOM 955 NE2 GLN A 67 -16.844 -8.491 4.826 1.00 0.00 N ATOM 0 H GLN A 67 -15.845 -3.241 3.907 1.00 0.00 H new ATOM 0 HA GLN A 67 -18.343 -3.537 5.250 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -17.645 -5.050 3.486 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -16.166 -5.451 4.338 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -17.521 -6.496 6.155 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -18.980 -6.134 5.255 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -16.317 -8.265 5.670 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -16.665 -9.365 4.332 1.00 0.00 H new ATOM 964 N GLY A 68 -15.737 -3.566 7.087 1.00 0.00 N ATOM 965 CA GLY A 68 -15.258 -3.710 8.448 1.00 0.00 C ATOM 966 C GLY A 68 -14.162 -4.749 8.576 1.00 0.00 C ATOM 967 O GLY A 68 -14.194 -5.585 9.478 1.00 0.00 O ATOM 0 H GLY A 68 -15.122 -3.036 6.470 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.885 -2.749 8.801 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -16.091 -3.985 9.095 1.00 0.00 H new ATOM 971 N GLU A 69 -13.181 -4.693 7.678 1.00 0.00 N ATOM 972 CA GLU A 69 -12.067 -5.638 7.712 1.00 0.00 C ATOM 973 C GLU A 69 -10.740 -4.904 7.865 1.00 0.00 C ATOM 974 O GLU A 69 -10.601 -3.758 7.437 1.00 0.00 O ATOM 975 CB GLU A 69 -12.041 -6.496 6.446 1.00 0.00 C ATOM 976 CG GLU A 69 -13.338 -7.245 6.188 1.00 0.00 C ATOM 977 CD GLU A 69 -13.278 -8.100 4.936 1.00 0.00 C ATOM 978 OE1 GLU A 69 -12.222 -8.106 4.269 1.00 0.00 O ATOM 979 OE2 GLU A 69 -14.287 -8.766 4.624 1.00 0.00 O ATOM 0 H GLU A 69 -13.134 -4.009 6.923 1.00 0.00 H new ATOM 0 HA GLU A 69 -12.211 -6.290 8.574 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -11.824 -5.858 5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -11.226 -7.215 6.522 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -13.564 -7.878 7.046 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -14.155 -6.529 6.096 1.00 0.00 H new ATOM 986 N LEU A 70 -9.768 -5.569 8.481 1.00 0.00 N ATOM 987 CA LEU A 70 -8.454 -4.974 8.691 1.00 0.00 C ATOM 988 C LEU A 70 -7.353 -5.890 8.162 1.00 0.00 C ATOM 989 O LEU A 70 -7.215 -7.032 8.597 1.00 0.00 O ATOM 990 CB LEU A 70 -8.239 -4.688 10.183 1.00 0.00 C ATOM 991 CG LEU A 70 -6.961 -3.919 10.531 1.00 0.00 C ATOM 992 CD1 LEU A 70 -5.724 -4.763 10.254 1.00 0.00 C ATOM 993 CD2 LEU A 70 -6.900 -2.611 9.753 1.00 0.00 C ATOM 0 H LEU A 70 -9.865 -6.518 8.843 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.408 -4.035 8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -9.094 -4.123 10.553 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -8.228 -5.637 10.719 1.00 0.00 H new ATOM 0 HG LEU A 70 -6.982 -3.690 11.597 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -4.830 -4.194 10.510 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -5.761 -5.671 10.856 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.695 -5.030 9.198 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -5.986 -2.076 10.011 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -6.906 -2.823 8.684 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -7.764 -1.996 10.006 1.00 0.00 H new ATOM 1005 N VAL A 71 -6.564 -5.371 7.226 1.00 0.00 N ATOM 1006 CA VAL A 71 -5.464 -6.127 6.640 1.00 0.00 C ATOM 1007 C VAL A 71 -4.131 -5.478 6.991 1.00 0.00 C ATOM 1008 O VAL A 71 -4.048 -4.259 7.144 1.00 0.00 O ATOM 1009 CB VAL A 71 -5.596 -6.218 5.106 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -4.475 -7.065 4.518 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -6.956 -6.779 4.720 1.00 0.00 C ATOM 0 H VAL A 71 -6.667 -4.426 6.856 1.00 0.00 H new ATOM 0 HA VAL A 71 -5.504 -7.135 7.052 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.512 -5.212 4.694 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -4.587 -7.116 3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -3.513 -6.615 4.762 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.522 -8.071 4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -7.031 -6.836 3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -7.072 -7.776 5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -7.741 -6.127 5.104 1.00 0.00 H new ATOM 1021 N GLU A 72 -3.090 -6.290 7.131 1.00 0.00 N ATOM 1022 CA GLU A 72 -1.773 -5.773 7.477 1.00 0.00 C ATOM 1023 C GLU A 72 -0.687 -6.346 6.573 1.00 0.00 C ATOM 1024 O GLU A 72 -0.718 -7.522 6.212 1.00 0.00 O ATOM 1025 CB GLU A 72 -1.450 -6.090 8.939 1.00 0.00 C ATOM 1026 CG GLU A 72 -2.472 -5.543 9.921 1.00 0.00 C ATOM 1027 CD GLU A 72 -2.137 -5.876 11.363 1.00 0.00 C ATOM 1028 OE1 GLU A 72 -1.103 -6.539 11.594 1.00 0.00 O ATOM 1029 OE2 GLU A 72 -2.909 -5.476 12.258 1.00 0.00 O ATOM 0 H GLU A 72 -3.132 -7.302 7.011 1.00 0.00 H new ATOM 0 HA GLU A 72 -1.795 -4.693 7.333 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -1.384 -7.171 9.061 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -0.470 -5.681 9.183 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -2.535 -4.461 9.808 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.455 -5.947 9.678 1.00 0.00 H new ATOM 1036 N ILE A 73 0.277 -5.501 6.220 1.00 0.00 N ATOM 1037 CA ILE A 73 1.385 -5.910 5.368 1.00 0.00 C ATOM 1038 C ILE A 73 2.636 -5.115 5.722 1.00 0.00 C ATOM 1039 O ILE A 73 2.548 -3.983 6.198 1.00 0.00 O ATOM 1040 CB ILE A 73 1.052 -5.713 3.877 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.208 -6.497 3.507 1.00 0.00 C ATOM 1042 CG2 ILE A 73 2.223 -6.144 3.005 1.00 0.00 C ATOM 1043 CD1 ILE A 73 -0.607 -6.353 2.052 1.00 0.00 C ATOM 0 H ILE A 73 0.312 -4.525 6.513 1.00 0.00 H new ATOM 0 HA ILE A 73 1.563 -6.972 5.540 1.00 0.00 H new ATOM 0 HB ILE A 73 0.867 -4.653 3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.047 -7.552 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.032 -6.161 4.136 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.968 -5.997 1.955 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.100 -5.546 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 73 2.440 -7.197 3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.508 -6.936 1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -0.800 -5.304 1.830 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.200 -6.716 1.416 1.00 0.00 H new ATOM 1055 N ASP A 74 3.801 -5.711 5.502 1.00 0.00 N ATOM 1056 CA ASP A 74 5.060 -5.050 5.819 1.00 0.00 C ATOM 1057 C ASP A 74 5.820 -4.640 4.559 1.00 0.00 C ATOM 1058 O ASP A 74 6.507 -5.452 3.941 1.00 0.00 O ATOM 1059 CB ASP A 74 5.929 -5.966 6.681 1.00 0.00 C ATOM 1060 CG ASP A 74 6.138 -7.326 6.046 1.00 0.00 C ATOM 1061 OD1 ASP A 74 5.133 -8.027 5.803 1.00 0.00 O ATOM 1062 OD2 ASP A 74 7.303 -7.691 5.792 1.00 0.00 O ATOM 0 H ASP A 74 3.900 -6.646 5.107 1.00 0.00 H new ATOM 0 HA ASP A 74 4.826 -4.141 6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 74 6.897 -5.493 6.848 1.00 0.00 H new ATOM 0 HB3 ASP A 74 5.463 -6.092 7.658 1.00 0.00 H new ATOM 1067 N GLY A 75 5.706 -3.365 4.204 1.00 0.00 N ATOM 1068 CA GLY A 75 6.394 -2.840 3.041 1.00 0.00 C ATOM 1069 C GLY A 75 7.901 -2.863 3.196 1.00 0.00 C ATOM 1070 O GLY A 75 8.624 -2.620 2.234 1.00 0.00 O ATOM 0 H GLY A 75 5.143 -2.680 4.708 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.114 -3.423 2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.067 -1.816 2.861 1.00 0.00 H new ATOM 1074 N ARG A 76 8.378 -3.101 4.415 1.00 0.00 N ATOM 1075 CA ARG A 76 9.807 -3.118 4.681 1.00 0.00 C ATOM 1076 C ARG A 76 10.383 -4.524 4.581 1.00 0.00 C ATOM 1077 O ARG A 76 11.464 -4.727 4.025 1.00 0.00 O ATOM 1078 CB ARG A 76 10.103 -2.535 6.065 1.00 0.00 C ATOM 1079 CG ARG A 76 9.698 -1.078 6.214 1.00 0.00 C ATOM 1080 CD ARG A 76 10.134 -0.513 7.557 1.00 0.00 C ATOM 1081 NE ARG A 76 9.875 0.922 7.658 1.00 0.00 N ATOM 1082 CZ ARG A 76 10.208 1.660 8.714 1.00 0.00 C ATOM 1083 NH1 ARG A 76 10.798 1.103 9.764 1.00 0.00 N ATOM 1084 NH2 ARG A 76 9.949 2.960 8.721 1.00 0.00 N ATOM 0 H ARG A 76 7.794 -3.284 5.231 1.00 0.00 H new ATOM 0 HA ARG A 76 10.285 -2.501 3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 76 9.582 -3.127 6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.170 -2.629 6.268 1.00 0.00 H new ATOM 0 HG2 ARG A 76 10.142 -0.492 5.410 1.00 0.00 H new ATOM 0 HG3 ARG A 76 8.616 -0.988 6.114 1.00 0.00 H new ATOM 0 HD2 ARG A 76 9.608 -1.033 8.357 1.00 0.00 H new ATOM 0 HD3 ARG A 76 11.198 -0.700 7.701 1.00 0.00 H new ATOM 0 HE ARG A 76 9.413 1.384 6.875 1.00 0.00 H new ATOM 0 HH11 ARG A 76 10.999 0.103 9.765 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.050 1.675 10.570 1.00 0.00 H new ATOM 0 HH21 ARG A 76 9.495 3.394 7.917 1.00 0.00 H new ATOM 0 HH22 ARG A 76 10.204 3.526 9.530 1.00 0.00 H new