USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 494 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 11 LYS NZ :NH3+ -130:sc= 0.108 (180deg=-0.244) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.17 K(o=-0.062,f=-5.1!) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.13) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0297 (180deg=-0.287) USER MOD Single : A 12 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.14) USER MOD Single : A 14 THR OG1 : rot -104:sc= 1.34 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= -0.0119 (180deg=-0.136) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000408) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HE2:sc= -3.15! C(o=-3.2!,f=-8.4!) USER MOD Single : A 38 TYR OH : rot -165:sc= 0.0249 USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= 0.385 (180deg=0.352) USER MOD Single : A 44 GLN : amide:sc= -0.0685 K(o=-0.068,f=-1.2) USER MOD Single : A 47 TYR OH : rot -139:sc= 1.26 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN :FLIP amide:sc= -0.506 F(o=-1.4,f=-0.51) USER MOD Single : A 62 SER OG : rot 73:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 55 N VAL A 5 6.897 7.549 -5.355 1.00 0.00 N ATOM 56 CA VAL A 5 5.967 8.471 -5.993 1.00 0.00 C ATOM 57 C VAL A 5 4.534 7.988 -5.801 1.00 0.00 C ATOM 58 O VAL A 5 3.577 8.678 -6.147 1.00 0.00 O ATOM 59 CB VAL A 5 6.261 8.628 -7.501 1.00 0.00 C ATOM 60 CG1 VAL A 5 7.611 9.290 -7.716 1.00 0.00 C ATOM 61 CG2 VAL A 5 6.211 7.279 -8.205 1.00 0.00 C ATOM 0 HA VAL A 5 6.095 9.444 -5.520 1.00 0.00 H new ATOM 0 HB VAL A 5 5.490 9.267 -7.932 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.800 9.392 -8.785 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.611 10.276 -7.252 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.392 8.678 -7.266 1.00 0.00 H new ATOM 0 HG21 VAL A 5 6.421 7.414 -9.266 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.956 6.613 -7.769 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.220 6.842 -8.084 1.00 0.00 H new ATOM 71 N ILE A 6 4.408 6.803 -5.209 1.00 0.00 N ATOM 72 CA ILE A 6 3.114 6.153 -5.027 1.00 0.00 C ATOM 73 C ILE A 6 2.438 6.639 -3.742 1.00 0.00 C ATOM 74 O ILE A 6 1.355 6.184 -3.379 1.00 0.00 O ATOM 75 CB ILE A 6 3.277 4.613 -4.983 1.00 0.00 C ATOM 76 CG1 ILE A 6 4.219 4.147 -6.098 1.00 0.00 C ATOM 77 CG2 ILE A 6 1.926 3.917 -5.119 1.00 0.00 C ATOM 78 CD1 ILE A 6 4.498 2.660 -6.076 1.00 0.00 C ATOM 0 H ILE A 6 5.196 6.269 -4.844 1.00 0.00 H new ATOM 0 HA ILE A 6 2.485 6.417 -5.877 1.00 0.00 H new ATOM 0 HB ILE A 6 3.706 4.346 -4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.786 4.412 -7.062 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.163 4.686 -6.013 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.068 2.837 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.275 4.223 -4.300 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.468 4.193 -6.069 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.172 2.404 -6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.961 2.391 -5.127 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.563 2.113 -6.192 1.00 0.00 H new ATOM 90 N LYS A 7 3.078 7.577 -3.053 1.00 0.00 N ATOM 91 CA LYS A 7 2.504 8.141 -1.835 1.00 0.00 C ATOM 92 C LYS A 7 1.411 9.147 -2.180 1.00 0.00 C ATOM 93 O LYS A 7 0.703 9.642 -1.300 1.00 0.00 O ATOM 94 CB LYS A 7 3.574 8.818 -0.976 1.00 0.00 C ATOM 95 CG LYS A 7 4.716 7.904 -0.573 1.00 0.00 C ATOM 96 CD LYS A 7 5.578 8.548 0.503 1.00 0.00 C ATOM 97 CE LYS A 7 6.855 7.764 0.752 1.00 0.00 C ATOM 98 NZ LYS A 7 6.591 6.320 0.981 1.00 0.00 N ATOM 0 H LYS A 7 3.987 7.961 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 7 2.073 7.320 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.980 9.668 -1.524 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.105 9.214 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.317 6.958 -0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.328 7.675 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.829 9.566 0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.009 8.618 1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.522 7.879 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.371 8.179 1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.457 5.860 1.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.835 6.213 1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.296 5.875 0.088 1.00 0.00 H new ATOM 112 N GLY A 8 1.290 9.445 -3.465 1.00 0.00 N ATOM 113 CA GLY A 8 0.272 10.358 -3.938 1.00 0.00 C ATOM 114 C GLY A 8 -0.312 9.889 -5.254 1.00 0.00 C ATOM 115 O GLY A 8 0.187 8.926 -5.838 1.00 0.00 O ATOM 0 H GLY A 8 1.889 9.064 -4.198 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.520 10.441 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.700 11.353 -4.061 1.00 0.00 H new ATOM 119 N LYS A 9 -1.370 10.564 -5.713 1.00 0.00 N ATOM 120 CA LYS A 9 -2.062 10.204 -6.958 1.00 0.00 C ATOM 121 C LYS A 9 -2.701 8.824 -6.839 1.00 0.00 C ATOM 122 O LYS A 9 -3.092 8.219 -7.839 1.00 0.00 O ATOM 123 CB LYS A 9 -1.095 10.231 -8.146 1.00 0.00 C ATOM 124 CG LYS A 9 -0.368 11.551 -8.310 1.00 0.00 C ATOM 125 CD LYS A 9 0.599 11.517 -9.478 1.00 0.00 C ATOM 126 CE LYS A 9 1.361 12.825 -9.604 1.00 0.00 C ATOM 127 NZ LYS A 9 0.448 13.988 -9.765 1.00 0.00 N ATOM 0 H LYS A 9 -1.771 11.372 -5.236 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.846 10.941 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.361 9.435 -8.024 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.649 10.016 -9.059 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.094 12.350 -8.462 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.175 11.784 -7.394 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.303 10.695 -9.346 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.051 11.323 -10.400 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.981 12.970 -8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.034 12.771 -10.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.992 14.816 -10.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.281 13.762 -10.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.007 14.201 -8.854 1.00 0.00 H new ATOM 141 N TRP A 10 -2.839 8.362 -5.605 1.00 0.00 N ATOM 142 CA TRP A 10 -3.296 7.009 -5.313 1.00 0.00 C ATOM 143 C TRP A 10 -4.658 6.711 -5.942 1.00 0.00 C ATOM 144 O TRP A 10 -4.879 5.619 -6.468 1.00 0.00 O ATOM 145 CB TRP A 10 -3.352 6.815 -3.796 1.00 0.00 C ATOM 146 CG TRP A 10 -3.859 5.473 -3.373 1.00 0.00 C ATOM 147 CD1 TRP A 10 -5.060 5.204 -2.787 1.00 0.00 C ATOM 148 CD2 TRP A 10 -3.184 4.217 -3.505 1.00 0.00 C ATOM 149 NE1 TRP A 10 -5.169 3.861 -2.540 1.00 0.00 N ATOM 150 CE2 TRP A 10 -4.035 3.234 -2.973 1.00 0.00 C ATOM 151 CE3 TRP A 10 -1.945 3.827 -4.019 1.00 0.00 C ATOM 152 CZ2 TRP A 10 -3.688 1.888 -2.936 1.00 0.00 C ATOM 153 CZ3 TRP A 10 -1.602 2.488 -3.983 1.00 0.00 C ATOM 154 CH2 TRP A 10 -2.472 1.533 -3.446 1.00 0.00 C ATOM 0 H TRP A 10 -2.636 8.917 -4.773 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.587 6.308 -5.752 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.353 6.961 -3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.991 7.586 -3.365 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.814 5.941 -2.552 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.969 3.403 -2.103 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.268 4.557 -4.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.356 1.150 -2.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.646 2.174 -4.376 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.176 0.494 -3.435 1.00 0.00 H new ATOM 165 N LYS A 11 -5.559 7.685 -5.914 1.00 0.00 N ATOM 166 CA LYS A 11 -6.907 7.484 -6.434 1.00 0.00 C ATOM 167 C LYS A 11 -6.887 7.289 -7.951 1.00 0.00 C ATOM 168 O LYS A 11 -7.794 6.679 -8.521 1.00 0.00 O ATOM 169 CB LYS A 11 -7.810 8.661 -6.056 1.00 0.00 C ATOM 170 CG LYS A 11 -9.272 8.437 -6.405 1.00 0.00 C ATOM 171 CD LYS A 11 -10.149 9.567 -5.898 1.00 0.00 C ATOM 172 CE LYS A 11 -11.611 9.323 -6.231 1.00 0.00 C ATOM 173 NZ LYS A 11 -12.133 8.094 -5.577 1.00 0.00 N ATOM 0 H LYS A 11 -5.383 8.617 -5.539 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.311 6.578 -5.982 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.724 8.846 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.456 9.558 -6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.379 8.350 -7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.609 7.494 -5.975 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.031 9.666 -4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.825 10.509 -6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.203 10.182 -5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.727 9.236 -7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.616 7.503 -6.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.344 7.560 -5.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.806 8.358 -4.829 1.00 0.00 H new ATOM 187 N GLN A 12 -5.847 7.791 -8.601 1.00 0.00 N ATOM 188 CA GLN A 12 -5.690 7.618 -10.042 1.00 0.00 C ATOM 189 C GLN A 12 -4.872 6.368 -10.343 1.00 0.00 C ATOM 190 O GLN A 12 -5.065 5.718 -11.370 1.00 0.00 O ATOM 191 CB GLN A 12 -5.032 8.849 -10.674 1.00 0.00 C ATOM 192 CG GLN A 12 -6.009 9.965 -11.021 1.00 0.00 C ATOM 193 CD GLN A 12 -6.762 10.498 -9.820 1.00 0.00 C ATOM 194 OE1 GLN A 12 -7.835 10.004 -9.475 1.00 0.00 O ATOM 195 NE2 GLN A 12 -6.208 11.508 -9.173 1.00 0.00 N ATOM 0 H GLN A 12 -5.098 8.322 -8.156 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.682 7.501 -10.478 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.280 9.239 -9.988 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.509 8.544 -11.580 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.463 10.783 -11.491 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.725 9.596 -11.755 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.317 11.890 -9.490 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.671 11.906 -8.356 1.00 0.00 H new ATOM 204 N LEU A 13 -3.971 6.028 -9.430 1.00 0.00 N ATOM 205 CA LEU A 13 -3.130 4.842 -9.572 1.00 0.00 C ATOM 206 C LEU A 13 -3.928 3.559 -9.346 1.00 0.00 C ATOM 207 O LEU A 13 -3.444 2.469 -9.636 1.00 0.00 O ATOM 208 CB LEU A 13 -1.951 4.900 -8.595 1.00 0.00 C ATOM 209 CG LEU A 13 -0.658 5.511 -9.147 1.00 0.00 C ATOM 210 CD1 LEU A 13 -0.897 6.898 -9.721 1.00 0.00 C ATOM 211 CD2 LEU A 13 0.405 5.563 -8.061 1.00 0.00 C ATOM 0 H LEU A 13 -3.802 6.560 -8.576 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.750 4.831 -10.593 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.257 5.473 -7.720 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.736 3.887 -8.254 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.307 4.873 -9.958 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.041 7.300 -10.103 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.622 6.836 -10.532 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.282 7.554 -8.940 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.318 5.999 -8.466 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.048 6.174 -7.232 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.612 4.554 -7.706 1.00 0.00 H new ATOM 223 N THR A 14 -5.145 3.706 -8.834 1.00 0.00 N ATOM 224 CA THR A 14 -6.029 2.575 -8.558 1.00 0.00 C ATOM 225 C THR A 14 -6.122 1.607 -9.742 1.00 0.00 C ATOM 226 O THR A 14 -5.644 0.473 -9.668 1.00 0.00 O ATOM 227 CB THR A 14 -7.442 3.076 -8.196 1.00 0.00 C ATOM 228 OG1 THR A 14 -7.829 4.118 -9.106 1.00 0.00 O ATOM 229 CG2 THR A 14 -7.491 3.599 -6.767 1.00 0.00 C ATOM 0 H THR A 14 -5.548 4.613 -8.598 1.00 0.00 H new ATOM 0 HA THR A 14 -5.598 2.034 -7.716 1.00 0.00 H new ATOM 0 HB THR A 14 -8.134 2.238 -8.275 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.749 4.987 -8.661 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.499 3.945 -6.541 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.218 2.800 -6.078 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.790 4.427 -6.658 1.00 0.00 H new ATOM 237 N GLY A 15 -6.720 2.066 -10.836 1.00 0.00 N ATOM 238 CA GLY A 15 -6.882 1.230 -12.012 1.00 0.00 C ATOM 239 C GLY A 15 -5.561 0.803 -12.619 1.00 0.00 C ATOM 240 O GLY A 15 -5.459 -0.277 -13.203 1.00 0.00 O ATOM 0 H GLY A 15 -7.098 3.009 -10.930 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.457 0.343 -11.745 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.461 1.772 -12.760 1.00 0.00 H new ATOM 244 N LYS A 16 -4.544 1.643 -12.472 1.00 0.00 N ATOM 245 CA LYS A 16 -3.224 1.348 -13.017 1.00 0.00 C ATOM 246 C LYS A 16 -2.609 0.153 -12.298 1.00 0.00 C ATOM 247 O LYS A 16 -2.053 -0.748 -12.927 1.00 0.00 O ATOM 248 CB LYS A 16 -2.306 2.566 -12.891 1.00 0.00 C ATOM 249 CG LYS A 16 -2.895 3.834 -13.487 1.00 0.00 C ATOM 250 CD LYS A 16 -1.906 4.987 -13.429 1.00 0.00 C ATOM 251 CE LYS A 16 -2.536 6.291 -13.895 1.00 0.00 C ATOM 252 NZ LYS A 16 -3.118 6.182 -15.258 1.00 0.00 N ATOM 0 H LYS A 16 -4.608 2.534 -11.980 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.336 1.104 -14.073 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.086 2.738 -11.837 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.358 2.349 -13.383 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.183 3.651 -14.522 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.803 4.104 -12.947 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.541 5.103 -12.408 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.042 4.757 -14.052 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.315 6.587 -13.192 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.783 7.079 -13.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.382 7.128 -15.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.417 5.764 -15.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.963 5.577 -15.227 1.00 0.00 H new ATOM 266 N ILE A 17 -2.722 0.150 -10.977 1.00 0.00 N ATOM 267 CA ILE A 17 -2.217 -0.946 -10.163 1.00 0.00 C ATOM 268 C ILE A 17 -3.084 -2.189 -10.352 1.00 0.00 C ATOM 269 O ILE A 17 -2.577 -3.312 -10.421 1.00 0.00 O ATOM 270 CB ILE A 17 -2.163 -0.549 -8.672 1.00 0.00 C ATOM 271 CG1 ILE A 17 -1.198 0.624 -8.484 1.00 0.00 C ATOM 272 CG2 ILE A 17 -1.739 -1.727 -7.809 1.00 0.00 C ATOM 273 CD1 ILE A 17 -1.116 1.124 -7.060 1.00 0.00 C ATOM 0 H ILE A 17 -3.162 0.900 -10.444 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.202 -1.172 -10.489 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.162 -0.246 -8.357 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.203 0.320 -8.810 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.508 1.445 -9.130 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.709 -1.420 -6.764 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.454 -2.541 -7.928 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.749 -2.066 -8.116 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.413 1.955 -7.006 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.101 1.460 -6.735 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.775 0.318 -6.410 1.00 0.00 H new ATOM 285 N LYS A 18 -4.391 -1.973 -10.461 1.00 0.00 N ATOM 286 CA LYS A 18 -5.334 -3.048 -10.751 1.00 0.00 C ATOM 287 C LYS A 18 -4.938 -3.781 -12.031 1.00 0.00 C ATOM 288 O LYS A 18 -4.845 -5.005 -12.053 1.00 0.00 O ATOM 289 CB LYS A 18 -6.752 -2.481 -10.888 1.00 0.00 C ATOM 290 CG LYS A 18 -7.749 -3.459 -11.493 1.00 0.00 C ATOM 291 CD LYS A 18 -9.113 -2.818 -11.690 1.00 0.00 C ATOM 292 CE LYS A 18 -10.022 -3.683 -12.552 1.00 0.00 C ATOM 293 NZ LYS A 18 -10.327 -4.998 -11.923 1.00 0.00 N ATOM 0 H LYS A 18 -4.824 -1.056 -10.352 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.312 -3.759 -9.925 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.108 -2.176 -9.904 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.716 -1.584 -11.506 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.373 -3.817 -12.451 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.846 -4.329 -10.844 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.581 -2.653 -10.720 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.992 -1.840 -12.156 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.954 -3.149 -12.740 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.549 -3.848 -13.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.962 -5.540 -12.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.444 -5.529 -11.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.788 -4.844 -11.004 1.00 0.00 H new ATOM 307 N GLU A 19 -4.688 -3.020 -13.087 1.00 0.00 N ATOM 308 CA GLU A 19 -4.331 -3.591 -14.383 1.00 0.00 C ATOM 309 C GLU A 19 -2.896 -4.119 -14.373 1.00 0.00 C ATOM 310 O GLU A 19 -2.515 -4.944 -15.204 1.00 0.00 O ATOM 311 CB GLU A 19 -4.509 -2.529 -15.471 1.00 0.00 C ATOM 312 CG GLU A 19 -4.285 -3.040 -16.882 1.00 0.00 C ATOM 313 CD GLU A 19 -4.648 -2.008 -17.923 1.00 0.00 C ATOM 314 OE1 GLU A 19 -5.841 -1.917 -18.280 1.00 0.00 O ATOM 315 OE2 GLU A 19 -3.749 -1.273 -18.381 1.00 0.00 O ATOM 0 H GLU A 19 -4.725 -2.001 -13.074 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.990 -4.434 -14.592 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.516 -2.119 -15.401 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.817 -1.709 -15.279 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.240 -3.324 -17.003 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.880 -3.939 -17.040 1.00 0.00 H new ATOM 322 N ARG A 20 -2.111 -3.652 -13.414 1.00 0.00 N ATOM 323 CA ARG A 20 -0.713 -4.045 -13.307 1.00 0.00 C ATOM 324 C ARG A 20 -0.575 -5.463 -12.754 1.00 0.00 C ATOM 325 O ARG A 20 0.265 -6.236 -13.218 1.00 0.00 O ATOM 326 CB ARG A 20 0.047 -3.039 -12.432 1.00 0.00 C ATOM 327 CG ARG A 20 1.479 -3.435 -12.109 1.00 0.00 C ATOM 328 CD ARG A 20 2.300 -3.713 -13.359 1.00 0.00 C ATOM 329 NE ARG A 20 2.834 -5.075 -13.345 1.00 0.00 N ATOM 330 CZ ARG A 20 4.132 -5.366 -13.318 1.00 0.00 C ATOM 331 NH1 ARG A 20 5.030 -4.395 -13.371 1.00 0.00 N ATOM 332 NH2 ARG A 20 4.532 -6.629 -13.242 1.00 0.00 N ATOM 0 H ARG A 20 -2.420 -2.997 -12.695 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.277 -4.042 -14.306 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.056 -2.073 -12.937 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.498 -2.905 -11.498 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.953 -2.638 -11.536 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.474 -4.323 -11.476 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.680 -3.571 -14.244 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.120 -2.998 -13.426 1.00 0.00 H new ATOM 0 HE ARG A 20 2.170 -5.849 -13.357 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.727 -3.423 -13.433 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.025 -4.619 -13.350 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.843 -7.381 -13.204 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.528 -6.848 -13.222 1.00 0.00 H new ATOM 346 N TRP A 21 -1.394 -5.815 -11.774 1.00 0.00 N ATOM 347 CA TRP A 21 -1.285 -7.134 -11.162 1.00 0.00 C ATOM 348 C TRP A 21 -2.574 -7.938 -11.264 1.00 0.00 C ATOM 349 O TRP A 21 -2.671 -9.023 -10.698 1.00 0.00 O ATOM 350 CB TRP A 21 -0.831 -7.016 -9.711 1.00 0.00 C ATOM 351 CG TRP A 21 0.617 -6.668 -9.594 1.00 0.00 C ATOM 352 CD1 TRP A 21 1.670 -7.461 -9.940 1.00 0.00 C ATOM 353 CD2 TRP A 21 1.177 -5.448 -9.100 1.00 0.00 C ATOM 354 NE1 TRP A 21 2.852 -6.808 -9.701 1.00 0.00 N ATOM 355 CE2 TRP A 21 2.575 -5.570 -9.182 1.00 0.00 C ATOM 356 CE3 TRP A 21 0.634 -4.261 -8.602 1.00 0.00 C ATOM 357 CZ2 TRP A 21 3.435 -4.556 -8.781 1.00 0.00 C ATOM 358 CZ3 TRP A 21 1.489 -3.253 -8.202 1.00 0.00 C ATOM 359 CH2 TRP A 21 2.877 -3.405 -8.293 1.00 0.00 C ATOM 0 H TRP A 21 -2.128 -5.220 -11.390 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.530 -7.683 -11.725 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.427 -6.255 -9.208 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.018 -7.959 -9.197 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.586 -8.459 -10.344 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.784 -7.182 -9.880 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.436 -4.134 -8.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.506 -4.671 -8.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 1.080 -2.333 -7.813 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.520 -2.599 -7.972 1.00 0.00 H new ATOM 370 N GLY A 22 -3.557 -7.404 -11.975 1.00 0.00 N ATOM 371 CA GLY A 22 -4.751 -8.166 -12.299 1.00 0.00 C ATOM 372 C GLY A 22 -5.703 -8.363 -11.132 1.00 0.00 C ATOM 373 O GLY A 22 -6.772 -7.757 -11.090 1.00 0.00 O ATOM 0 H GLY A 22 -3.550 -6.450 -12.336 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.283 -7.660 -13.105 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.452 -9.143 -12.678 1.00 0.00 H new ATOM 377 N ASP A 23 -5.311 -9.201 -10.179 1.00 0.00 N ATOM 378 CA ASP A 23 -6.205 -9.627 -9.100 1.00 0.00 C ATOM 379 C ASP A 23 -6.499 -8.493 -8.123 1.00 0.00 C ATOM 380 O ASP A 23 -7.529 -8.503 -7.447 1.00 0.00 O ATOM 381 CB ASP A 23 -5.601 -10.819 -8.355 1.00 0.00 C ATOM 382 CG ASP A 23 -6.598 -11.509 -7.445 1.00 0.00 C ATOM 383 OD1 ASP A 23 -7.460 -12.256 -7.959 1.00 0.00 O ATOM 384 OD2 ASP A 23 -6.518 -11.321 -6.215 1.00 0.00 O ATOM 0 H ASP A 23 -4.375 -9.603 -10.129 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.150 -9.924 -9.555 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.218 -11.538 -9.079 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.751 -10.479 -7.764 1.00 0.00 H new ATOM 389 N LEU A 24 -5.599 -7.515 -8.059 1.00 0.00 N ATOM 390 CA LEU A 24 -5.782 -6.360 -7.187 1.00 0.00 C ATOM 391 C LEU A 24 -7.060 -5.612 -7.544 1.00 0.00 C ATOM 392 O LEU A 24 -7.128 -4.927 -8.562 1.00 0.00 O ATOM 393 CB LEU A 24 -4.577 -5.422 -7.274 1.00 0.00 C ATOM 394 CG LEU A 24 -3.374 -5.844 -6.431 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.154 -5.020 -6.794 1.00 0.00 C ATOM 396 CD2 LEU A 24 -3.691 -5.684 -4.954 1.00 0.00 C ATOM 0 H LEU A 24 -4.735 -7.500 -8.601 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.868 -6.720 -6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.265 -5.350 -8.316 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.888 -4.424 -6.964 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.157 -6.892 -6.637 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.308 -5.335 -6.184 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.916 -5.167 -7.848 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.360 -3.965 -6.612 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.828 -5.987 -4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.927 -4.641 -4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.546 -6.309 -4.696 1.00 0.00 H new ATOM 408 N THR A 25 -8.071 -5.777 -6.706 1.00 0.00 N ATOM 409 CA THR A 25 -9.376 -5.187 -6.940 1.00 0.00 C ATOM 410 C THR A 25 -9.380 -3.711 -6.539 1.00 0.00 C ATOM 411 O THR A 25 -8.650 -3.306 -5.631 1.00 0.00 O ATOM 412 CB THR A 25 -10.446 -5.966 -6.150 1.00 0.00 C ATOM 413 OG1 THR A 25 -10.359 -7.359 -6.479 1.00 0.00 O ATOM 414 CG2 THR A 25 -11.850 -5.466 -6.454 1.00 0.00 C ATOM 0 H THR A 25 -8.009 -6.323 -5.847 1.00 0.00 H new ATOM 0 HA THR A 25 -9.606 -5.247 -8.004 1.00 0.00 H new ATOM 0 HB THR A 25 -10.256 -5.811 -5.088 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.037 -7.857 -5.977 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.574 -6.041 -5.877 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.927 -4.412 -6.186 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.056 -5.586 -7.518 1.00 0.00 H new ATOM 422 N ASP A 26 -10.197 -2.913 -7.228 1.00 0.00 N ATOM 423 CA ASP A 26 -10.290 -1.474 -6.970 1.00 0.00 C ATOM 424 C ASP A 26 -10.582 -1.199 -5.498 1.00 0.00 C ATOM 425 O ASP A 26 -10.030 -0.271 -4.907 1.00 0.00 O ATOM 426 CB ASP A 26 -11.399 -0.837 -7.815 1.00 0.00 C ATOM 427 CG ASP A 26 -11.266 -1.120 -9.296 1.00 0.00 C ATOM 428 OD1 ASP A 26 -10.583 -0.351 -9.998 1.00 0.00 O ATOM 429 OD2 ASP A 26 -11.866 -2.111 -9.765 1.00 0.00 O ATOM 0 H ASP A 26 -10.809 -3.242 -7.975 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.328 -1.037 -7.238 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.365 -1.203 -7.468 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.392 0.241 -7.657 1.00 0.00 H new ATOM 434 N ASP A 27 -11.439 -2.029 -4.913 1.00 0.00 N ATOM 435 CA ASP A 27 -11.879 -1.854 -3.529 1.00 0.00 C ATOM 436 C ASP A 27 -10.714 -2.008 -2.553 1.00 0.00 C ATOM 437 O ASP A 27 -10.633 -1.292 -1.556 1.00 0.00 O ATOM 438 CB ASP A 27 -12.984 -2.860 -3.198 1.00 0.00 C ATOM 439 CG ASP A 27 -13.542 -2.672 -1.802 1.00 0.00 C ATOM 440 OD1 ASP A 27 -14.351 -1.741 -1.601 1.00 0.00 O ATOM 441 OD2 ASP A 27 -13.182 -3.454 -0.900 1.00 0.00 O ATOM 0 H ASP A 27 -11.848 -2.839 -5.380 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.272 -0.843 -3.424 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.791 -2.761 -3.924 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.590 -3.872 -3.295 1.00 0.00 H new ATOM 446 N ASP A 28 -9.802 -2.925 -2.862 1.00 0.00 N ATOM 447 CA ASP A 28 -8.649 -3.191 -2.003 1.00 0.00 C ATOM 448 C ASP A 28 -7.675 -2.024 -2.028 1.00 0.00 C ATOM 449 O ASP A 28 -6.933 -1.792 -1.073 1.00 0.00 O ATOM 450 CB ASP A 28 -7.919 -4.460 -2.449 1.00 0.00 C ATOM 451 CG ASP A 28 -8.778 -5.701 -2.337 1.00 0.00 C ATOM 452 OD1 ASP A 28 -8.824 -6.297 -1.243 1.00 0.00 O ATOM 453 OD2 ASP A 28 -9.403 -6.084 -3.344 1.00 0.00 O ATOM 0 H ASP A 28 -9.838 -3.499 -3.704 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.022 -3.327 -0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.593 -4.342 -3.482 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.022 -4.589 -1.844 1.00 0.00 H new ATOM 458 N LEU A 29 -7.681 -1.293 -3.134 1.00 0.00 N ATOM 459 CA LEU A 29 -6.773 -0.170 -3.306 1.00 0.00 C ATOM 460 C LEU A 29 -7.400 1.116 -2.781 1.00 0.00 C ATOM 461 O LEU A 29 -6.791 1.832 -1.990 1.00 0.00 O ATOM 462 CB LEU A 29 -6.410 -0.021 -4.788 1.00 0.00 C ATOM 463 CG LEU A 29 -5.757 -1.256 -5.414 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.548 -1.051 -6.902 1.00 0.00 C ATOM 465 CD2 LEU A 29 -4.438 -1.571 -4.726 1.00 0.00 C ATOM 0 H LEU A 29 -8.304 -1.458 -3.924 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.865 -0.362 -2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.315 0.218 -5.347 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.734 0.826 -4.899 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.426 -2.105 -5.275 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.083 -1.939 -7.330 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.510 -0.877 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.901 -0.189 -7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.989 -2.452 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.761 -0.723 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.616 -1.764 -3.668 1.00 0.00 H new ATOM 477 N GLN A 30 -8.641 1.372 -3.172 1.00 0.00 N ATOM 478 CA GLN A 30 -9.349 2.591 -2.778 1.00 0.00 C ATOM 479 C GLN A 30 -9.729 2.548 -1.287 1.00 0.00 C ATOM 480 O GLN A 30 -10.379 3.456 -0.765 1.00 0.00 O ATOM 481 CB GLN A 30 -10.596 2.761 -3.663 1.00 0.00 C ATOM 482 CG GLN A 30 -11.383 4.045 -3.429 1.00 0.00 C ATOM 483 CD GLN A 30 -10.555 5.300 -3.634 1.00 0.00 C ATOM 484 OE1 GLN A 30 -10.477 5.836 -4.741 1.00 0.00 O ATOM 485 NE2 GLN A 30 -9.942 5.784 -2.564 1.00 0.00 N ATOM 0 H GLN A 30 -9.186 0.748 -3.767 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.693 3.449 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.288 2.727 -4.708 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.259 1.911 -3.498 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.238 4.067 -4.105 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.779 4.041 -2.413 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.033 5.309 -1.666 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.379 6.632 -2.638 1.00 0.00 H new ATOM 494 N ALA A 31 -9.291 1.496 -0.607 1.00 0.00 N ATOM 495 CA ALA A 31 -9.598 1.296 0.801 1.00 0.00 C ATOM 496 C ALA A 31 -8.965 2.369 1.689 1.00 0.00 C ATOM 497 O ALA A 31 -9.675 3.155 2.320 1.00 0.00 O ATOM 498 CB ALA A 31 -9.138 -0.086 1.235 1.00 0.00 C ATOM 0 H ALA A 31 -8.715 0.760 -1.016 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.678 1.378 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.370 -0.232 2.290 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.652 -0.843 0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.062 -0.175 1.084 1.00 0.00 H new ATOM 504 N ALA A 32 -7.634 2.417 1.733 1.00 0.00 N ATOM 505 CA ALA A 32 -6.953 3.307 2.669 1.00 0.00 C ATOM 506 C ALA A 32 -6.105 4.376 1.973 1.00 0.00 C ATOM 507 O ALA A 32 -6.624 5.420 1.569 1.00 0.00 O ATOM 508 CB ALA A 32 -6.105 2.504 3.646 1.00 0.00 C ATOM 0 H ALA A 32 -7.016 1.860 1.142 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.731 3.838 3.217 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.604 3.183 4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.744 1.822 4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.359 1.932 3.095 1.00 0.00 H new ATOM 514 N ASP A 33 -4.809 4.117 1.824 1.00 0.00 N ATOM 515 CA ASP A 33 -3.872 5.140 1.359 1.00 0.00 C ATOM 516 C ASP A 33 -2.779 4.554 0.482 1.00 0.00 C ATOM 517 O ASP A 33 -2.657 3.337 0.351 1.00 0.00 O ATOM 518 CB ASP A 33 -3.236 5.870 2.546 1.00 0.00 C ATOM 519 CG ASP A 33 -2.664 4.931 3.589 1.00 0.00 C ATOM 520 OD1 ASP A 33 -3.425 4.461 4.461 1.00 0.00 O ATOM 521 OD2 ASP A 33 -1.450 4.663 3.556 1.00 0.00 O ATOM 0 H ASP A 33 -4.383 3.211 2.017 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.446 5.847 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.443 6.522 2.180 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.984 6.510 3.014 1.00 0.00 H new ATOM 526 N GLY A 34 -1.978 5.436 -0.104 1.00 0.00 N ATOM 527 CA GLY A 34 -0.939 5.010 -1.015 1.00 0.00 C ATOM 528 C GLY A 34 0.460 5.181 -0.455 1.00 0.00 C ATOM 529 O GLY A 34 0.813 6.245 0.054 1.00 0.00 O ATOM 0 H GLY A 34 -2.033 6.445 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.095 3.961 -1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.023 5.578 -1.942 1.00 0.00 H new ATOM 533 N HIS A 35 1.237 4.105 -0.543 1.00 0.00 N ATOM 534 CA HIS A 35 2.654 4.085 -0.170 1.00 0.00 C ATOM 535 C HIS A 35 3.182 2.673 -0.388 1.00 0.00 C ATOM 536 O HIS A 35 2.401 1.724 -0.336 1.00 0.00 O ATOM 537 CB HIS A 35 2.891 4.539 1.288 1.00 0.00 C ATOM 538 CG HIS A 35 2.194 3.723 2.341 1.00 0.00 C ATOM 539 ND1 HIS A 35 2.840 3.196 3.437 1.00 0.00 N ATOM 540 CD2 HIS A 35 0.894 3.381 2.481 1.00 0.00 C ATOM 541 CE1 HIS A 35 1.969 2.569 4.203 1.00 0.00 C ATOM 542 NE2 HIS A 35 0.779 2.664 3.648 1.00 0.00 N ATOM 0 H HIS A 35 0.896 3.205 -0.881 1.00 0.00 H new ATOM 0 HA HIS A 35 3.191 4.797 -0.797 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.962 4.518 1.487 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.569 5.576 1.384 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.839 3.278 3.627 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.092 3.626 1.800 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.194 2.063 5.130 1.00 0.00 H new ATOM 551 N ALA A 36 4.483 2.539 -0.641 1.00 0.00 N ATOM 552 CA ALA A 36 5.094 1.241 -0.965 1.00 0.00 C ATOM 553 C ALA A 36 4.626 0.114 -0.039 1.00 0.00 C ATOM 554 O ALA A 36 4.236 -0.958 -0.506 1.00 0.00 O ATOM 555 CB ALA A 36 6.610 1.352 -0.921 1.00 0.00 C ATOM 0 H ALA A 36 5.143 3.317 -0.629 1.00 0.00 H new ATOM 0 HA ALA A 36 4.768 0.982 -1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.053 0.386 -1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.942 2.095 -1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.924 1.656 0.078 1.00 0.00 H new ATOM 561 N GLU A 37 4.648 0.370 1.264 1.00 0.00 N ATOM 562 CA GLU A 37 4.270 -0.630 2.266 1.00 0.00 C ATOM 563 C GLU A 37 2.836 -1.133 2.062 1.00 0.00 C ATOM 564 O GLU A 37 2.514 -2.268 2.416 1.00 0.00 O ATOM 565 CB GLU A 37 4.407 -0.060 3.683 1.00 0.00 C ATOM 566 CG GLU A 37 5.761 0.572 3.986 1.00 0.00 C ATOM 567 CD GLU A 37 5.889 1.977 3.433 1.00 0.00 C ATOM 568 OE1 GLU A 37 5.376 2.918 4.068 1.00 0.00 O ATOM 569 OE2 GLU A 37 6.484 2.149 2.353 1.00 0.00 O ATOM 0 H GLU A 37 4.926 1.269 1.658 1.00 0.00 H new ATOM 0 HA GLU A 37 4.951 -1.472 2.142 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.629 0.688 3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.225 -0.860 4.401 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.913 0.596 5.065 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.550 -0.052 3.567 1.00 0.00 H new ATOM 576 N TYR A 38 1.981 -0.294 1.488 1.00 0.00 N ATOM 577 CA TYR A 38 0.584 -0.658 1.271 1.00 0.00 C ATOM 578 C TYR A 38 0.478 -1.642 0.111 1.00 0.00 C ATOM 579 O TYR A 38 -0.290 -2.604 0.165 1.00 0.00 O ATOM 580 CB TYR A 38 -0.260 0.595 0.989 1.00 0.00 C ATOM 581 CG TYR A 38 -1.754 0.351 0.962 1.00 0.00 C ATOM 582 CD1 TYR A 38 -2.512 0.469 2.120 1.00 0.00 C ATOM 583 CD2 TYR A 38 -2.412 0.025 -0.219 1.00 0.00 C ATOM 584 CE1 TYR A 38 -3.879 0.272 2.103 1.00 0.00 C ATOM 585 CE2 TYR A 38 -3.779 -0.179 -0.241 1.00 0.00 C ATOM 586 CZ TYR A 38 -4.507 -0.052 0.921 1.00 0.00 C ATOM 587 OH TYR A 38 -5.872 -0.234 0.899 1.00 0.00 O ATOM 0 H TYR A 38 2.229 0.641 1.165 1.00 0.00 H new ATOM 0 HA TYR A 38 0.200 -1.134 2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.040 1.344 1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 38 0.044 1.015 0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.024 0.719 3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.846 -0.070 -1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.453 0.372 3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.274 -0.437 -1.166 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.129 -0.683 0.067 1.00 0.00 H new ATOM 597 N LEU A 39 1.275 -1.406 -0.929 1.00 0.00 N ATOM 598 CA LEU A 39 1.287 -2.275 -2.103 1.00 0.00 C ATOM 599 C LEU A 39 1.795 -3.663 -1.737 1.00 0.00 C ATOM 600 O LEU A 39 1.174 -4.667 -2.083 1.00 0.00 O ATOM 601 CB LEU A 39 2.153 -1.689 -3.226 1.00 0.00 C ATOM 602 CG LEU A 39 1.524 -0.547 -4.033 1.00 0.00 C ATOM 603 CD1 LEU A 39 1.375 0.709 -3.188 1.00 0.00 C ATOM 604 CD2 LEU A 39 2.355 -0.260 -5.275 1.00 0.00 C ATOM 0 H LEU A 39 1.922 -0.619 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 39 0.261 -2.350 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.084 -1.329 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.414 -2.493 -3.914 1.00 0.00 H new ATOM 0 HG LEU A 39 0.527 -0.860 -4.342 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.926 1.500 -3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.736 0.497 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.356 1.031 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.897 0.553 -5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.364 0.027 -4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.399 -1.154 -5.898 1.00 0.00 H new ATOM 616 N VAL A 40 2.919 -3.703 -1.024 1.00 0.00 N ATOM 617 CA VAL A 40 3.523 -4.962 -0.593 1.00 0.00 C ATOM 618 C VAL A 40 2.502 -5.825 0.141 1.00 0.00 C ATOM 619 O VAL A 40 2.353 -7.015 -0.146 1.00 0.00 O ATOM 620 CB VAL A 40 4.739 -4.720 0.332 1.00 0.00 C ATOM 621 CG1 VAL A 40 5.363 -6.036 0.771 1.00 0.00 C ATOM 622 CG2 VAL A 40 5.775 -3.848 -0.360 1.00 0.00 C ATOM 0 H VAL A 40 3.433 -2.872 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 40 3.862 -5.479 -1.490 1.00 0.00 H new ATOM 0 HB VAL A 40 4.384 -4.199 1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.215 -5.836 1.420 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.624 -6.626 1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.697 -6.591 -0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.622 -3.690 0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.117 -4.342 -1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.329 -2.886 -0.615 1.00 0.00 H new ATOM 632 N GLY A 41 1.783 -5.204 1.068 1.00 0.00 N ATOM 633 CA GLY A 41 0.765 -5.906 1.822 1.00 0.00 C ATOM 634 C GLY A 41 -0.324 -6.483 0.936 1.00 0.00 C ATOM 635 O GLY A 41 -0.683 -7.651 1.071 1.00 0.00 O ATOM 0 H GLY A 41 1.889 -4.219 1.311 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.230 -6.711 2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.317 -5.223 2.544 1.00 0.00 H new ATOM 639 N LYS A 42 -0.834 -5.675 0.013 1.00 0.00 N ATOM 640 CA LYS A 42 -1.922 -6.103 -0.861 1.00 0.00 C ATOM 641 C LYS A 42 -1.480 -7.228 -1.793 1.00 0.00 C ATOM 642 O LYS A 42 -2.274 -8.102 -2.142 1.00 0.00 O ATOM 643 CB LYS A 42 -2.465 -4.924 -1.673 1.00 0.00 C ATOM 644 CG LYS A 42 -3.230 -3.915 -0.833 1.00 0.00 C ATOM 645 CD LYS A 42 -4.367 -4.584 -0.073 1.00 0.00 C ATOM 646 CE LYS A 42 -5.051 -3.621 0.876 1.00 0.00 C ATOM 647 NZ LYS A 42 -5.979 -4.319 1.808 1.00 0.00 N ATOM 0 H LYS A 42 -0.512 -4.721 -0.150 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.720 -6.486 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.635 -4.419 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.120 -5.303 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.551 -3.434 -0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.630 -3.131 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.097 -4.976 -0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -3.979 -5.434 0.488 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.298 -3.082 1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.605 -2.878 0.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.549 -3.617 2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.608 -4.946 1.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.429 -4.882 2.488 1.00 0.00 H new ATOM 661 N LEU A 43 -0.216 -7.212 -2.185 1.00 0.00 N ATOM 662 CA LEU A 43 0.334 -8.271 -3.022 1.00 0.00 C ATOM 663 C LEU A 43 0.358 -9.591 -2.256 1.00 0.00 C ATOM 664 O LEU A 43 0.147 -10.663 -2.829 1.00 0.00 O ATOM 665 CB LEU A 43 1.744 -7.900 -3.487 1.00 0.00 C ATOM 666 CG LEU A 43 1.830 -6.632 -4.342 1.00 0.00 C ATOM 667 CD1 LEU A 43 3.275 -6.307 -4.677 1.00 0.00 C ATOM 668 CD2 LEU A 43 1.010 -6.793 -5.613 1.00 0.00 C ATOM 0 H LEU A 43 0.449 -6.479 -1.938 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.302 -8.389 -3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.378 -7.772 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.153 -8.734 -4.058 1.00 0.00 H new ATOM 0 HG LEU A 43 1.419 -5.802 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.313 -5.403 -5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.835 -6.149 -3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.715 -7.136 -5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.081 -5.884 -6.210 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.393 -7.636 -6.189 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.033 -6.975 -5.353 1.00 0.00 H new ATOM 680 N GLN A 44 0.591 -9.505 -0.951 1.00 0.00 N ATOM 681 CA GLN A 44 0.612 -10.685 -0.094 1.00 0.00 C ATOM 682 C GLN A 44 -0.801 -11.067 0.347 1.00 0.00 C ATOM 683 O GLN A 44 -1.030 -12.170 0.846 1.00 0.00 O ATOM 684 CB GLN A 44 1.504 -10.442 1.125 1.00 0.00 C ATOM 685 CG GLN A 44 2.971 -10.249 0.773 1.00 0.00 C ATOM 686 CD GLN A 44 3.828 -9.952 1.986 1.00 0.00 C ATOM 687 OE1 GLN A 44 4.018 -8.796 2.358 1.00 0.00 O ATOM 688 NE2 GLN A 44 4.357 -10.992 2.609 1.00 0.00 N ATOM 0 H GLN A 44 0.769 -8.628 -0.462 1.00 0.00 H new ATOM 0 HA GLN A 44 1.023 -11.515 -0.669 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.147 -9.560 1.657 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.410 -11.286 1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.344 -11.147 0.281 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.065 -9.432 0.058 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.176 -11.936 2.269 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.946 -10.850 3.429 1.00 0.00 H new ATOM 697 N GLU A 45 -1.743 -10.150 0.170 1.00 0.00 N ATOM 698 CA GLU A 45 -3.147 -10.435 0.442 1.00 0.00 C ATOM 699 C GLU A 45 -3.787 -11.142 -0.748 1.00 0.00 C ATOM 700 O GLU A 45 -4.407 -12.193 -0.600 1.00 0.00 O ATOM 701 CB GLU A 45 -3.922 -9.151 0.755 1.00 0.00 C ATOM 702 CG GLU A 45 -3.565 -8.521 2.090 1.00 0.00 C ATOM 703 CD GLU A 45 -4.411 -7.300 2.399 1.00 0.00 C ATOM 704 OE1 GLU A 45 -5.650 -7.436 2.476 1.00 0.00 O ATOM 705 OE2 GLU A 45 -3.846 -6.199 2.580 1.00 0.00 O ATOM 0 H GLU A 45 -1.561 -9.202 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.190 -11.087 1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.738 -8.426 -0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.989 -9.372 0.743 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.693 -9.258 2.882 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.512 -8.238 2.085 1.00 0.00 H new ATOM 712 N ARG A 46 -3.620 -10.562 -1.930 1.00 0.00 N ATOM 713 CA ARG A 46 -4.219 -11.107 -3.142 1.00 0.00 C ATOM 714 C ARG A 46 -3.539 -12.407 -3.570 1.00 0.00 C ATOM 715 O ARG A 46 -4.187 -13.445 -3.687 1.00 0.00 O ATOM 716 CB ARG A 46 -4.144 -10.087 -4.280 1.00 0.00 C ATOM 717 CG ARG A 46 -4.946 -8.813 -4.041 1.00 0.00 C ATOM 718 CD ARG A 46 -6.450 -9.056 -4.087 1.00 0.00 C ATOM 719 NE ARG A 46 -6.958 -9.697 -2.876 1.00 0.00 N ATOM 720 CZ ARG A 46 -7.796 -10.732 -2.882 1.00 0.00 C ATOM 721 NH1 ARG A 46 -8.127 -11.318 -4.026 1.00 0.00 N ATOM 722 NH2 ARG A 46 -8.271 -11.203 -1.737 1.00 0.00 N ATOM 0 H ARG A 46 -3.074 -9.713 -2.075 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.263 -11.326 -2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.100 -9.819 -4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.499 -10.558 -5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.678 -8.395 -3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.677 -8.071 -4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.963 -8.105 -4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.686 -9.680 -4.949 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.653 -9.331 -1.974 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.739 -10.976 -4.905 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.769 -12.110 -4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.994 -10.773 -0.855 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.913 -11.996 -1.739 1.00 0.00 H new ATOM 736 N TYR A 47 -2.237 -12.348 -3.811 1.00 0.00 N ATOM 737 CA TYR A 47 -1.498 -13.516 -4.281 1.00 0.00 C ATOM 738 C TYR A 47 -0.789 -14.216 -3.134 1.00 0.00 C ATOM 739 O TYR A 47 -0.833 -15.442 -3.014 1.00 0.00 O ATOM 740 CB TYR A 47 -0.478 -13.115 -5.347 1.00 0.00 C ATOM 741 CG TYR A 47 -1.104 -12.700 -6.657 1.00 0.00 C ATOM 742 CD1 TYR A 47 -1.381 -13.643 -7.637 1.00 0.00 C ATOM 743 CD2 TYR A 47 -1.416 -11.373 -6.913 1.00 0.00 C ATOM 744 CE1 TYR A 47 -1.956 -13.276 -8.836 1.00 0.00 C ATOM 745 CE2 TYR A 47 -1.993 -10.997 -8.108 1.00 0.00 C ATOM 746 CZ TYR A 47 -2.260 -11.955 -9.070 1.00 0.00 C ATOM 747 OH TYR A 47 -2.839 -11.593 -10.267 1.00 0.00 O ATOM 0 H TYR A 47 -1.670 -11.508 -3.690 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.219 -14.207 -4.717 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.128 -12.293 -4.967 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.197 -13.952 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.142 -14.681 -7.458 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.204 -10.623 -6.165 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.167 -14.022 -9.588 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.235 -9.961 -8.292 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.435 -10.759 -10.587 1.00 0.00 H new ATOM 757 N GLY A 48 -0.132 -13.435 -2.297 1.00 0.00 N ATOM 758 CA GLY A 48 0.619 -14.000 -1.202 1.00 0.00 C ATOM 759 C GLY A 48 2.022 -14.373 -1.623 1.00 0.00 C ATOM 760 O GLY A 48 2.422 -15.532 -1.519 1.00 0.00 O ATOM 0 H GLY A 48 -0.105 -12.417 -2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.663 -13.283 -0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.105 -14.884 -0.825 1.00 0.00 H new ATOM 764 N TRP A 49 2.760 -13.394 -2.129 1.00 0.00 N ATOM 765 CA TRP A 49 4.148 -13.606 -2.509 1.00 0.00 C ATOM 766 C TRP A 49 5.057 -13.453 -1.302 1.00 0.00 C ATOM 767 O TRP A 49 4.612 -13.074 -0.216 1.00 0.00 O ATOM 768 CB TRP A 49 4.598 -12.595 -3.566 1.00 0.00 C ATOM 769 CG TRP A 49 3.873 -12.664 -4.874 1.00 0.00 C ATOM 770 CD1 TRP A 49 3.399 -13.775 -5.513 1.00 0.00 C ATOM 771 CD2 TRP A 49 3.579 -11.554 -5.725 1.00 0.00 C ATOM 772 NE1 TRP A 49 2.819 -13.416 -6.707 1.00 0.00 N ATOM 773 CE2 TRP A 49 2.918 -12.056 -6.859 1.00 0.00 C ATOM 774 CE3 TRP A 49 3.809 -10.179 -5.631 1.00 0.00 C ATOM 775 CZ2 TRP A 49 2.485 -11.229 -7.896 1.00 0.00 C ATOM 776 CZ3 TRP A 49 3.382 -9.362 -6.657 1.00 0.00 C ATOM 777 CH2 TRP A 49 2.727 -9.885 -7.775 1.00 0.00 C ATOM 0 H TRP A 49 2.419 -12.445 -2.285 1.00 0.00 H new ATOM 0 HA TRP A 49 4.217 -14.615 -2.915 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.480 -11.591 -3.157 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.662 -12.740 -3.752 1.00 0.00 H new ATOM 0 HD1 TRP A 49 3.469 -14.785 -5.136 1.00 0.00 H new ATOM 0 HE1 TRP A 49 2.386 -14.057 -7.372 1.00 0.00 H new ATOM 0 HE3 TRP A 49 4.312 -9.763 -4.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 1.979 -11.632 -8.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 3.557 -8.298 -6.595 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.405 -9.217 -8.560 1.00 0.00 H new ATOM 788 N SER A 50 6.332 -13.745 -1.502 1.00 0.00 N ATOM 789 CA SER A 50 7.345 -13.400 -0.526 1.00 0.00 C ATOM 790 C SER A 50 7.524 -11.883 -0.534 1.00 0.00 C ATOM 791 O SER A 50 7.389 -11.256 -1.587 1.00 0.00 O ATOM 792 CB SER A 50 8.661 -14.098 -0.875 1.00 0.00 C ATOM 793 OG SER A 50 8.441 -15.466 -1.176 1.00 0.00 O ATOM 0 H SER A 50 6.687 -14.220 -2.332 1.00 0.00 H new ATOM 0 HA SER A 50 7.040 -13.727 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.125 -13.603 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.356 -14.012 -0.040 1.00 0.00 H new ATOM 0 HG SER A 50 9.294 -15.893 -1.398 1.00 0.00 H new ATOM 799 N LYS A 51 7.817 -11.295 0.618 1.00 0.00 N ATOM 800 CA LYS A 51 7.943 -9.842 0.714 1.00 0.00 C ATOM 801 C LYS A 51 9.058 -9.338 -0.198 1.00 0.00 C ATOM 802 O LYS A 51 8.948 -8.269 -0.796 1.00 0.00 O ATOM 803 CB LYS A 51 8.193 -9.404 2.162 1.00 0.00 C ATOM 804 CG LYS A 51 8.232 -7.893 2.328 1.00 0.00 C ATOM 805 CD LYS A 51 8.249 -7.478 3.789 1.00 0.00 C ATOM 806 CE LYS A 51 8.191 -5.965 3.927 1.00 0.00 C ATOM 807 NZ LYS A 51 8.049 -5.534 5.343 1.00 0.00 N ATOM 0 H LYS A 51 7.971 -11.794 1.494 1.00 0.00 H new ATOM 0 HA LYS A 51 7.002 -9.401 0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 51 7.410 -9.814 2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.137 -9.826 2.505 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.116 -7.497 1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.364 -7.452 1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.402 -7.927 4.308 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.153 -7.856 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.097 -5.529 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.352 -5.581 3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.014 -4.496 5.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.172 -5.928 5.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.862 -5.877 5.893 1.00 0.00 H new ATOM 821 N GLU A 52 10.116 -10.130 -0.322 1.00 0.00 N ATOM 822 CA GLU A 52 11.218 -9.806 -1.219 1.00 0.00 C ATOM 823 C GLU A 52 10.729 -9.729 -2.665 1.00 0.00 C ATOM 824 O GLU A 52 11.085 -8.809 -3.407 1.00 0.00 O ATOM 825 CB GLU A 52 12.325 -10.851 -1.078 1.00 0.00 C ATOM 826 CG GLU A 52 13.471 -10.676 -2.057 1.00 0.00 C ATOM 827 CD GLU A 52 14.624 -11.606 -1.757 1.00 0.00 C ATOM 828 OE1 GLU A 52 14.406 -12.830 -1.674 1.00 0.00 O ATOM 829 OE2 GLU A 52 15.758 -11.114 -1.579 1.00 0.00 O ATOM 0 H GLU A 52 10.234 -11.005 0.190 1.00 0.00 H new ATOM 0 HA GLU A 52 11.620 -8.830 -0.947 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.720 -10.812 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 52 11.893 -11.843 -1.214 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.113 -10.859 -3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.821 -9.644 -2.024 1.00 0.00 H new ATOM 836 N ARG A 53 9.891 -10.688 -3.047 1.00 0.00 N ATOM 837 CA ARG A 53 9.316 -10.719 -4.386 1.00 0.00 C ATOM 838 C ARG A 53 8.339 -9.564 -4.573 1.00 0.00 C ATOM 839 O ARG A 53 8.251 -8.980 -5.652 1.00 0.00 O ATOM 840 CB ARG A 53 8.616 -12.061 -4.638 1.00 0.00 C ATOM 841 CG ARG A 53 7.819 -12.094 -5.937 1.00 0.00 C ATOM 842 CD ARG A 53 7.694 -13.503 -6.496 1.00 0.00 C ATOM 843 NE ARG A 53 7.004 -14.422 -5.589 1.00 0.00 N ATOM 844 CZ ARG A 53 7.573 -15.514 -5.077 1.00 0.00 C ATOM 845 NH1 ARG A 53 8.859 -15.758 -5.303 1.00 0.00 N ATOM 846 NH2 ARG A 53 6.864 -16.357 -4.335 1.00 0.00 N ATOM 0 H ARG A 53 9.595 -11.456 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 53 10.122 -10.609 -5.111 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.364 -12.854 -4.659 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.947 -12.276 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.824 -11.684 -5.762 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.302 -11.453 -6.675 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.156 -13.465 -7.443 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.689 -13.892 -6.710 1.00 0.00 H new ATOM 0 HE ARG A 53 6.038 -14.216 -5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.409 -15.111 -5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.296 -16.593 -4.912 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.878 -16.171 -4.154 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.306 -17.190 -3.947 1.00 0.00 H new ATOM 860 N ALA A 54 7.614 -9.234 -3.513 1.00 0.00 N ATOM 861 CA ALA A 54 6.684 -8.119 -3.544 1.00 0.00 C ATOM 862 C ALA A 54 7.425 -6.808 -3.795 1.00 0.00 C ATOM 863 O ALA A 54 7.004 -6.002 -4.621 1.00 0.00 O ATOM 864 CB ALA A 54 5.893 -8.049 -2.247 1.00 0.00 C ATOM 0 H ALA A 54 7.654 -9.725 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 54 5.984 -8.277 -4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 54 5.201 -7.208 -2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.332 -8.974 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 54 6.578 -7.915 -1.410 1.00 0.00 H new ATOM 870 N GLU A 55 8.541 -6.614 -3.093 1.00 0.00 N ATOM 871 CA GLU A 55 9.358 -5.415 -3.261 1.00 0.00 C ATOM 872 C GLU A 55 9.833 -5.270 -4.704 1.00 0.00 C ATOM 873 O GLU A 55 9.849 -4.164 -5.249 1.00 0.00 O ATOM 874 CB GLU A 55 10.561 -5.443 -2.320 1.00 0.00 C ATOM 875 CG GLU A 55 10.202 -5.243 -0.857 1.00 0.00 C ATOM 876 CD GLU A 55 11.424 -5.120 0.030 1.00 0.00 C ATOM 877 OE1 GLU A 55 12.013 -4.022 0.088 1.00 0.00 O ATOM 878 OE2 GLU A 55 11.806 -6.119 0.672 1.00 0.00 O ATOM 0 H GLU A 55 8.899 -7.273 -2.402 1.00 0.00 H new ATOM 0 HA GLU A 55 8.735 -4.556 -3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.075 -6.398 -2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.264 -4.666 -2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.592 -4.345 -0.756 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.594 -6.082 -0.518 1.00 0.00 H new ATOM 885 N GLN A 56 10.220 -6.391 -5.311 1.00 0.00 N ATOM 886 CA GLN A 56 10.601 -6.415 -6.724 1.00 0.00 C ATOM 887 C GLN A 56 9.512 -5.776 -7.574 1.00 0.00 C ATOM 888 O GLN A 56 9.756 -4.819 -8.310 1.00 0.00 O ATOM 889 CB GLN A 56 10.809 -7.852 -7.205 1.00 0.00 C ATOM 890 CG GLN A 56 11.955 -8.590 -6.539 1.00 0.00 C ATOM 891 CD GLN A 56 11.989 -10.052 -6.943 1.00 0.00 C ATOM 892 OE1 GLN A 56 11.499 -10.346 -8.140 1.00 0.00 O flip ATOM 893 NE2 GLN A 56 12.438 -10.911 -6.186 1.00 0.00 N flip ATOM 0 H GLN A 56 10.278 -7.297 -4.846 1.00 0.00 H new ATOM 0 HA GLN A 56 11.532 -5.857 -6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 56 9.889 -8.412 -7.037 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.982 -7.838 -8.281 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.899 -8.116 -6.808 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.857 -8.514 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 56 12.806 -10.644 -5.273 1.00 0.00 H new ATOM 0 HE22 GLN A 56 12.442 -11.890 -6.471 1.00 0.00 H new ATOM 902 N GLU A 57 8.305 -6.312 -7.442 1.00 0.00 N ATOM 903 CA GLU A 57 7.155 -5.843 -8.200 1.00 0.00 C ATOM 904 C GLU A 57 6.839 -4.381 -7.890 1.00 0.00 C ATOM 905 O GLU A 57 6.512 -3.605 -8.790 1.00 0.00 O ATOM 906 CB GLU A 57 5.947 -6.726 -7.897 1.00 0.00 C ATOM 907 CG GLU A 57 6.096 -8.147 -8.412 1.00 0.00 C ATOM 908 CD GLU A 57 6.171 -8.210 -9.924 1.00 0.00 C ATOM 909 OE1 GLU A 57 5.115 -8.089 -10.580 1.00 0.00 O ATOM 910 OE2 GLU A 57 7.285 -8.383 -10.467 1.00 0.00 O ATOM 0 H GLU A 57 8.097 -7.083 -6.807 1.00 0.00 H new ATOM 0 HA GLU A 57 7.394 -5.908 -9.261 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.787 -6.753 -6.819 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.058 -6.278 -8.340 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.996 -8.591 -7.988 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.252 -8.745 -8.068 1.00 0.00 H new ATOM 917 N VAL A 58 6.943 -4.007 -6.619 1.00 0.00 N ATOM 918 CA VAL A 58 6.697 -2.630 -6.208 1.00 0.00 C ATOM 919 C VAL A 58 7.675 -1.679 -6.893 1.00 0.00 C ATOM 920 O VAL A 58 7.271 -0.646 -7.435 1.00 0.00 O ATOM 921 CB VAL A 58 6.784 -2.457 -4.673 1.00 0.00 C ATOM 922 CG1 VAL A 58 6.653 -0.993 -4.282 1.00 0.00 C ATOM 923 CG2 VAL A 58 5.709 -3.280 -3.985 1.00 0.00 C ATOM 0 H VAL A 58 7.195 -4.637 -5.857 1.00 0.00 H new ATOM 0 HA VAL A 58 5.681 -2.384 -6.515 1.00 0.00 H new ATOM 0 HB VAL A 58 7.762 -2.812 -4.349 1.00 0.00 H new ATOM 0 HG11 VAL A 58 6.717 -0.899 -3.198 1.00 0.00 H new ATOM 0 HG12 VAL A 58 7.456 -0.420 -4.744 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.691 -0.610 -4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 58 5.784 -3.147 -2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.727 -2.951 -4.324 1.00 0.00 H new ATOM 0 HG23 VAL A 58 5.844 -4.333 -4.231 1.00 0.00 H new ATOM 933 N ARG A 59 8.958 -2.033 -6.894 1.00 0.00 N ATOM 934 CA ARG A 59 9.959 -1.205 -7.554 1.00 0.00 C ATOM 935 C ARG A 59 9.732 -1.207 -9.061 1.00 0.00 C ATOM 936 O ARG A 59 9.885 -0.181 -9.718 1.00 0.00 O ATOM 937 CB ARG A 59 11.385 -1.673 -7.258 1.00 0.00 C ATOM 938 CG ARG A 59 12.426 -0.751 -7.873 1.00 0.00 C ATOM 939 CD ARG A 59 13.841 -1.292 -7.761 1.00 0.00 C ATOM 940 NE ARG A 59 14.798 -0.359 -8.354 1.00 0.00 N ATOM 941 CZ ARG A 59 16.061 -0.653 -8.651 1.00 0.00 C ATOM 942 NH1 ARG A 59 16.537 -1.874 -8.451 1.00 0.00 N ATOM 943 NH2 ARG A 59 16.839 0.283 -9.174 1.00 0.00 N ATOM 0 H ARG A 59 9.324 -2.876 -6.451 1.00 0.00 H new ATOM 0 HA ARG A 59 9.848 -0.195 -7.159 1.00 0.00 H new ATOM 0 HB2 ARG A 59 11.535 -1.720 -6.179 1.00 0.00 H new ATOM 0 HB3 ARG A 59 11.522 -2.683 -7.643 1.00 0.00 H new ATOM 0 HG2 ARG A 59 12.186 -0.592 -8.924 1.00 0.00 H new ATOM 0 HG3 ARG A 59 12.375 0.222 -7.384 1.00 0.00 H new ATOM 0 HD2 ARG A 59 14.090 -1.459 -6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 59 13.908 -2.257 -8.263 1.00 0.00 H new ATOM 0 HE ARG A 59 14.473 0.587 -8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 59 15.933 -2.600 -8.066 1.00 0.00 H new ATOM 0 HH12 ARG A 59 17.507 -2.087 -8.683 1.00 0.00 H new ATOM 0 HH21 ARG A 59 16.468 1.218 -9.345 1.00 0.00 H new ATOM 0 HH22 ARG A 59 17.809 0.069 -9.406 1.00 0.00 H new ATOM 957 N ASP A 60 9.356 -2.362 -9.593 1.00 0.00 N ATOM 958 CA ASP A 60 9.105 -2.512 -11.024 1.00 0.00 C ATOM 959 C ASP A 60 8.006 -1.554 -11.481 1.00 0.00 C ATOM 960 O ASP A 60 8.075 -0.976 -12.567 1.00 0.00 O ATOM 961 CB ASP A 60 8.716 -3.960 -11.332 1.00 0.00 C ATOM 962 CG ASP A 60 8.564 -4.229 -12.814 1.00 0.00 C ATOM 963 OD1 ASP A 60 9.442 -3.820 -13.593 1.00 0.00 O ATOM 964 OD2 ASP A 60 7.574 -4.877 -13.208 1.00 0.00 O ATOM 0 H ASP A 60 9.217 -3.216 -9.052 1.00 0.00 H new ATOM 0 HA ASP A 60 10.016 -2.266 -11.569 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.473 -4.629 -10.923 1.00 0.00 H new ATOM 0 HB3 ASP A 60 7.778 -4.194 -10.828 1.00 0.00 H new ATOM 969 N PHE A 61 7.002 -1.377 -10.631 1.00 0.00 N ATOM 970 CA PHE A 61 5.927 -0.434 -10.905 1.00 0.00 C ATOM 971 C PHE A 61 6.394 1.003 -10.667 1.00 0.00 C ATOM 972 O PHE A 61 6.094 1.899 -11.456 1.00 0.00 O ATOM 973 CB PHE A 61 4.709 -0.753 -10.027 1.00 0.00 C ATOM 974 CG PHE A 61 3.551 0.189 -10.217 1.00 0.00 C ATOM 975 CD1 PHE A 61 2.800 0.163 -11.383 1.00 0.00 C ATOM 976 CD2 PHE A 61 3.214 1.099 -9.228 1.00 0.00 C ATOM 977 CE1 PHE A 61 1.737 1.029 -11.557 1.00 0.00 C ATOM 978 CE2 PHE A 61 2.152 1.966 -9.397 1.00 0.00 C ATOM 979 CZ PHE A 61 1.412 1.931 -10.562 1.00 0.00 C ATOM 0 H PHE A 61 6.911 -1.875 -9.746 1.00 0.00 H new ATOM 0 HA PHE A 61 5.641 -0.530 -11.952 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.376 -1.769 -10.241 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.013 -0.731 -8.981 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.049 -0.541 -12.163 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.789 1.131 -8.314 1.00 0.00 H new ATOM 0 HE1 PHE A 61 1.161 1.001 -12.470 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.901 2.671 -8.618 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.581 2.607 -10.695 1.00 0.00 H new ATOM 989 N SER A 62 7.144 1.209 -9.590 1.00 0.00 N ATOM 990 CA SER A 62 7.633 2.538 -9.228 1.00 0.00 C ATOM 991 C SER A 62 8.589 3.088 -10.286 1.00 0.00 C ATOM 992 O SER A 62 8.602 4.286 -10.561 1.00 0.00 O ATOM 993 CB SER A 62 8.350 2.487 -7.879 1.00 0.00 C ATOM 994 OG SER A 62 7.504 1.986 -6.860 1.00 0.00 O ATOM 0 H SER A 62 7.429 0.469 -8.948 1.00 0.00 H new ATOM 0 HA SER A 62 6.770 3.200 -9.163 1.00 0.00 H new ATOM 0 HB2 SER A 62 9.236 1.857 -7.960 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.693 3.486 -7.610 1.00 0.00 H new ATOM 0 HG SER A 62 7.376 1.022 -6.985 1.00 0.00 H new ATOM 1000 N ASP A 63 9.382 2.200 -10.874 1.00 0.00 N ATOM 1001 CA ASP A 63 10.386 2.588 -11.860 1.00 0.00 C ATOM 1002 C ASP A 63 9.720 2.931 -13.189 1.00 0.00 C ATOM 1003 O ASP A 63 10.309 3.581 -14.050 1.00 0.00 O ATOM 1004 CB ASP A 63 11.396 1.450 -12.047 1.00 0.00 C ATOM 1005 CG ASP A 63 12.655 1.887 -12.770 1.00 0.00 C ATOM 1006 OD1 ASP A 63 12.678 1.848 -14.016 1.00 0.00 O ATOM 1007 OD2 ASP A 63 13.634 2.266 -12.086 1.00 0.00 O ATOM 0 H ASP A 63 9.349 1.198 -10.684 1.00 0.00 H new ATOM 0 HA ASP A 63 10.912 3.473 -11.501 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.666 1.047 -11.071 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.925 0.642 -12.606 1.00 0.00 H new ATOM 1012 N ARG A 64 8.478 2.494 -13.343 1.00 0.00 N ATOM 1013 CA ARG A 64 7.725 2.744 -14.563 1.00 0.00 C ATOM 1014 C ARG A 64 7.042 4.110 -14.504 1.00 0.00 C ATOM 1015 O ARG A 64 6.668 4.676 -15.531 1.00 0.00 O ATOM 1016 CB ARG A 64 6.687 1.637 -14.769 1.00 0.00 C ATOM 1017 CG ARG A 64 5.907 1.759 -16.065 1.00 0.00 C ATOM 1018 CD ARG A 64 4.939 0.606 -16.241 1.00 0.00 C ATOM 1019 NE ARG A 64 4.221 0.687 -17.509 1.00 0.00 N ATOM 1020 CZ ARG A 64 3.764 -0.369 -18.178 1.00 0.00 C ATOM 1021 NH1 ARG A 64 3.946 -1.594 -17.701 1.00 0.00 N ATOM 1022 NH2 ARG A 64 3.135 -0.191 -19.330 1.00 0.00 N ATOM 0 H ARG A 64 7.970 1.963 -12.636 1.00 0.00 H new ATOM 0 HA ARG A 64 8.415 2.745 -15.407 1.00 0.00 H new ATOM 0 HB2 ARG A 64 7.192 0.671 -14.750 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.988 1.648 -13.933 1.00 0.00 H new ATOM 0 HG2 ARG A 64 5.358 2.701 -16.073 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.599 1.786 -16.906 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.484 -0.337 -16.192 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.224 0.604 -15.418 1.00 0.00 H new ATOM 0 HE ARG A 64 4.059 1.612 -17.908 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.438 -1.730 -16.818 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.594 -2.400 -18.218 1.00 0.00 H new ATOM 0 HH21 ARG A 64 3.004 0.751 -19.699 1.00 0.00 H new ATOM 0 HH22 ARG A 64 2.782 -0.996 -19.848 1.00 0.00 H new ATOM 1036 N LEU A 65 6.893 4.641 -13.300 1.00 0.00 N ATOM 1037 CA LEU A 65 6.219 5.916 -13.107 1.00 0.00 C ATOM 1038 C LEU A 65 7.193 7.073 -13.286 1.00 0.00 C ATOM 1039 O LEU A 65 7.147 7.733 -14.344 1.00 0.00 O ATOM 1040 CB LEU A 65 5.571 5.976 -11.723 1.00 0.00 C ATOM 1041 CG LEU A 65 4.492 4.921 -11.466 1.00 0.00 C ATOM 1042 CD1 LEU A 65 3.918 5.077 -10.068 1.00 0.00 C ATOM 1043 CD2 LEU A 65 3.386 5.020 -12.508 1.00 0.00 C ATOM 1044 OXT LEU A 65 8.014 7.306 -12.381 1.00 0.00 O ATOM 0 H LEU A 65 7.230 4.208 -12.440 1.00 0.00 H new ATOM 0 HA LEU A 65 5.437 6.005 -13.861 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.350 5.868 -10.969 1.00 0.00 H new ATOM 0 HB3 LEU A 65 5.131 6.964 -11.587 1.00 0.00 H new ATOM 0 HG LEU A 65 4.951 3.936 -11.544 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.152 4.319 -9.902 1.00 0.00 H new ATOM 0 HD12 LEU A 65 4.713 4.956 -9.333 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.476 6.068 -9.965 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.629 4.262 -12.308 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.930 6.009 -12.462 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.806 4.860 -13.501 1.00 0.00 H new