USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 491 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 60 THR OG1 : rot 150:sc= -0.798 USER MOD Set 1.2: A 61 LYS NZ :NH3+ -120:sc= -0.563 (180deg=-1.49) USER MOD Single : A 10 HIS : no HD1:sc= 0.21 K(o=0.21,f=-4.8!) USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.0894 (180deg=-0.739) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -139:sc= -0.142 (180deg=-0.942) USER MOD Single : A 24 SER OG : rot 180:sc= -0.355 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -69:sc= 0.114 USER MOD Single : A 31 GLN : amide:sc= -0.518 K(o=-0.52,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.549 K(o=-0.55,f=-3!) USER MOD Single : A 46 HIS : no HD1:sc= -0.0352 X(o=-0.035,f=-0.06) USER MOD Single : A 49 LYS NZ :NH3+ 161:sc= -0.0896 (180deg=-0.671) USER MOD Single : A 52 GLN : amide:sc= -2.68 K(o=-2.7,f=-0.12) USER MOD Single : A 56 ASN : amide:sc= -1.98! C(o=-2!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 11.117 3.252 -0.277 1.00 0.00 N ATOM 111 CA ASP A 8 9.772 2.791 -0.720 1.00 0.00 C ATOM 112 C ASP A 8 9.215 3.698 -1.816 1.00 0.00 C ATOM 113 O ASP A 8 9.850 4.631 -2.269 1.00 0.00 O ATOM 114 CB ASP A 8 8.807 2.814 0.470 1.00 0.00 C ATOM 115 CG ASP A 8 9.490 2.228 1.708 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.457 1.505 1.540 1.00 0.00 O ATOM 117 OD2 ASP A 8 9.032 2.514 2.803 1.00 0.00 O ATOM 0 HA ASP A 8 9.872 1.779 -1.113 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.488 3.837 0.670 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.911 2.241 0.233 1.00 0.00 H new ATOM 122 N TRP A 9 8.006 3.425 -2.211 1.00 0.00 N ATOM 123 CA TRP A 9 7.328 4.239 -3.256 1.00 0.00 C ATOM 124 C TRP A 9 7.027 5.607 -2.654 1.00 0.00 C ATOM 125 O TRP A 9 7.915 6.359 -2.315 1.00 0.00 O ATOM 126 CB TRP A 9 6.026 3.507 -3.651 1.00 0.00 C ATOM 127 CG TRP A 9 6.355 2.381 -4.586 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.359 1.487 -4.409 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.633 1.944 -5.777 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.377 0.612 -5.478 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.317 0.828 -6.332 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.479 2.423 -6.443 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.872 0.208 -7.508 1.00 0.00 C ATOM 134 CZ3 TRP A 9 4.024 1.791 -7.622 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.721 0.688 -8.154 1.00 0.00 C ATOM 0 H TRP A 9 7.446 2.655 -1.846 1.00 0.00 H new ATOM 0 HA TRP A 9 7.945 4.369 -4.145 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.527 3.122 -2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.335 4.202 -4.129 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.036 1.463 -3.568 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.088 -0.106 -5.618 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.945 3.275 -6.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.411 -0.634 -7.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.137 2.155 -8.118 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.370 0.212 -9.058 1.00 0.00 H new ATOM 146 N HIS A 10 5.787 5.917 -2.498 1.00 0.00 N ATOM 147 CA HIS A 10 5.406 7.220 -1.892 1.00 0.00 C ATOM 148 C HIS A 10 3.901 7.209 -1.664 1.00 0.00 C ATOM 149 O HIS A 10 3.160 6.570 -2.382 1.00 0.00 O ATOM 150 CB HIS A 10 5.789 8.388 -2.816 1.00 0.00 C ATOM 151 CG HIS A 10 5.822 9.673 -2.025 1.00 0.00 C ATOM 152 ND1 HIS A 10 4.671 10.389 -1.729 1.00 0.00 N ATOM 153 CD2 HIS A 10 6.856 10.385 -1.468 1.00 0.00 C ATOM 154 CE1 HIS A 10 5.039 11.476 -1.025 1.00 0.00 C ATOM 155 NE2 HIS A 10 6.360 11.523 -0.838 1.00 0.00 N ATOM 0 H HIS A 10 5.004 5.321 -2.765 1.00 0.00 H new ATOM 0 HA HIS A 10 5.936 7.356 -0.950 1.00 0.00 H new ATOM 0 HB2 HIS A 10 6.764 8.203 -3.268 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.070 8.470 -3.631 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.898 10.104 -1.512 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.349 12.220 -0.656 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.891 12.238 -0.341 1.00 0.00 H new ATOM 163 N ARG A 11 3.443 7.892 -0.662 1.00 0.00 N ATOM 164 CA ARG A 11 1.985 7.904 -0.392 1.00 0.00 C ATOM 165 C ARG A 11 1.241 8.288 -1.673 1.00 0.00 C ATOM 166 O ARG A 11 0.115 7.897 -1.884 1.00 0.00 O ATOM 167 CB ARG A 11 1.691 8.909 0.713 1.00 0.00 C ATOM 168 CG ARG A 11 2.434 8.492 1.984 1.00 0.00 C ATOM 169 CD ARG A 11 2.274 9.584 3.043 1.00 0.00 C ATOM 170 NE ARG A 11 3.132 10.755 2.694 1.00 0.00 N ATOM 171 CZ ARG A 11 2.904 11.913 3.247 1.00 0.00 C ATOM 172 NH1 ARG A 11 1.909 12.044 4.083 1.00 0.00 N ATOM 173 NH2 ARG A 11 3.665 12.941 2.966 1.00 0.00 N ATOM 0 H ARG A 11 4.012 8.442 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 11 1.653 6.917 -0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.004 9.907 0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.619 8.955 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.039 7.547 2.357 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.490 8.332 1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.230 9.892 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.552 9.197 4.023 1.00 0.00 H new ATOM 0 HE ARG A 11 3.894 10.649 2.025 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.316 11.243 4.300 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.725 12.947 4.519 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.441 12.838 2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.482 13.845 3.402 1.00 0.00 H new ATOM 187 N ALA A 12 1.866 9.049 -2.533 1.00 0.00 N ATOM 188 CA ALA A 12 1.203 9.443 -3.810 1.00 0.00 C ATOM 189 C ALA A 12 1.551 8.411 -4.881 1.00 0.00 C ATOM 190 O ALA A 12 0.755 8.100 -5.740 1.00 0.00 O ATOM 191 CB ALA A 12 1.700 10.818 -4.244 1.00 0.00 C ATOM 0 H ALA A 12 2.809 9.415 -2.405 1.00 0.00 H new ATOM 0 HA ALA A 12 0.123 9.484 -3.670 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.214 11.103 -5.177 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.463 11.551 -3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.779 10.784 -4.393 1.00 0.00 H new ATOM 197 N ASP A 13 2.736 7.867 -4.831 1.00 0.00 N ATOM 198 CA ASP A 13 3.123 6.846 -5.841 1.00 0.00 C ATOM 199 C ASP A 13 2.274 5.605 -5.610 1.00 0.00 C ATOM 200 O ASP A 13 2.045 4.816 -6.506 1.00 0.00 O ATOM 201 CB ASP A 13 4.610 6.514 -5.694 1.00 0.00 C ATOM 202 CG ASP A 13 5.434 7.643 -6.316 1.00 0.00 C ATOM 203 OD1 ASP A 13 4.975 8.774 -6.278 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.503 7.360 -6.830 1.00 0.00 O ATOM 0 H ASP A 13 3.450 8.085 -4.136 1.00 0.00 H new ATOM 0 HA ASP A 13 2.956 7.223 -6.850 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.867 6.395 -4.641 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.835 5.568 -6.186 1.00 0.00 H new ATOM 209 N VAL A 14 1.772 5.451 -4.420 1.00 0.00 N ATOM 210 CA VAL A 14 0.904 4.285 -4.124 1.00 0.00 C ATOM 211 C VAL A 14 -0.491 4.566 -4.694 1.00 0.00 C ATOM 212 O VAL A 14 -0.991 3.841 -5.528 1.00 0.00 O ATOM 213 CB VAL A 14 0.810 4.106 -2.600 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.332 3.146 -2.248 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.131 3.542 -2.070 1.00 0.00 C ATOM 0 H VAL A 14 1.927 6.086 -3.637 1.00 0.00 H new ATOM 0 HA VAL A 14 1.314 3.379 -4.570 1.00 0.00 H new ATOM 0 HB VAL A 14 0.613 5.075 -2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.388 3.028 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.274 3.550 -2.618 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.147 2.176 -2.710 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.065 3.415 -0.989 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.328 2.577 -2.537 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.942 4.232 -2.305 1.00 0.00 H new ATOM 225 N ILE A 15 -1.118 5.618 -4.237 1.00 0.00 N ATOM 226 CA ILE A 15 -2.489 5.965 -4.719 1.00 0.00 C ATOM 227 C ILE A 15 -2.454 6.432 -6.176 1.00 0.00 C ATOM 228 O ILE A 15 -3.219 5.975 -6.992 1.00 0.00 O ATOM 229 CB ILE A 15 -3.047 7.096 -3.846 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.082 6.646 -2.372 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.466 7.454 -4.304 1.00 0.00 C ATOM 232 CD1 ILE A 15 -2.997 7.863 -1.448 1.00 0.00 C ATOM 0 H ILE A 15 -0.735 6.259 -3.542 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.120 5.079 -4.653 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.404 7.971 -3.943 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.000 6.093 -2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.252 5.968 -2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.858 8.258 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.441 7.780 -5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.109 6.579 -4.214 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.023 7.534 -0.409 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.066 8.398 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.841 8.525 -1.640 1.00 0.00 H new ATOM 244 N ALA A 16 -1.599 7.354 -6.504 1.00 0.00 N ATOM 245 CA ALA A 16 -1.553 7.851 -7.908 1.00 0.00 C ATOM 246 C ALA A 16 -1.371 6.674 -8.865 1.00 0.00 C ATOM 247 O ALA A 16 -2.113 6.507 -9.817 1.00 0.00 O ATOM 248 CB ALA A 16 -0.382 8.822 -8.066 1.00 0.00 C ATOM 0 H ALA A 16 -0.931 7.786 -5.866 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.486 8.364 -8.140 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.347 9.186 -9.093 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.513 9.664 -7.386 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.551 8.309 -7.831 1.00 0.00 H new ATOM 254 N GLY A 17 -0.385 5.861 -8.620 1.00 0.00 N ATOM 255 CA GLY A 17 -0.127 4.698 -9.509 1.00 0.00 C ATOM 256 C GLY A 17 -1.312 3.731 -9.491 1.00 0.00 C ATOM 257 O GLY A 17 -1.785 3.293 -10.521 1.00 0.00 O ATOM 0 H GLY A 17 0.259 5.953 -7.835 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.051 5.044 -10.527 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.776 4.180 -9.186 1.00 0.00 H new ATOM 261 N LEU A 18 -1.783 3.379 -8.330 1.00 0.00 N ATOM 262 CA LEU A 18 -2.923 2.426 -8.241 1.00 0.00 C ATOM 263 C LEU A 18 -4.167 3.052 -8.889 1.00 0.00 C ATOM 264 O LEU A 18 -4.912 2.395 -9.584 1.00 0.00 O ATOM 265 CB LEU A 18 -3.201 2.127 -6.759 1.00 0.00 C ATOM 266 CG LEU A 18 -2.206 1.081 -6.214 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.203 1.132 -4.683 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.627 -0.332 -6.638 1.00 0.00 C ATOM 0 H LEU A 18 -1.426 3.711 -7.434 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.679 1.501 -8.764 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.124 3.046 -6.178 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.221 1.760 -6.643 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.217 1.307 -6.613 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.501 0.394 -4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.903 2.126 -4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.203 0.912 -4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.914 -1.057 -6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.620 -0.549 -6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.646 -0.395 -7.726 1.00 0.00 H new ATOM 280 N LYS A 19 -4.391 4.315 -8.664 1.00 0.00 N ATOM 281 CA LYS A 19 -5.583 4.989 -9.261 1.00 0.00 C ATOM 282 C LYS A 19 -5.477 4.951 -10.783 1.00 0.00 C ATOM 283 O LYS A 19 -6.447 5.139 -11.491 1.00 0.00 O ATOM 284 CB LYS A 19 -5.618 6.460 -8.807 1.00 0.00 C ATOM 285 CG LYS A 19 -6.369 6.593 -7.479 1.00 0.00 C ATOM 286 CD LYS A 19 -6.510 8.085 -7.112 1.00 0.00 C ATOM 287 CE LYS A 19 -7.783 8.673 -7.731 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.975 8.047 -7.093 1.00 0.00 N ATOM 0 H LYS A 19 -3.799 4.915 -8.090 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.488 4.476 -8.937 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.601 6.837 -8.696 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.103 7.071 -9.569 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.354 6.133 -7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.833 6.063 -6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.540 8.198 -6.028 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.639 8.636 -7.466 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.805 9.753 -7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.795 8.493 -8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.765 8.724 -7.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.247 7.196 -7.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.746 7.784 -6.113 1.00 0.00 H new ATOM 302 N LYS A 20 -4.303 4.746 -11.288 1.00 0.00 N ATOM 303 CA LYS A 20 -4.126 4.738 -12.762 1.00 0.00 C ATOM 304 C LYS A 20 -5.149 3.813 -13.401 1.00 0.00 C ATOM 305 O LYS A 20 -5.661 4.083 -14.472 1.00 0.00 O ATOM 306 CB LYS A 20 -2.699 4.299 -13.121 1.00 0.00 C ATOM 307 CG LYS A 20 -2.483 4.366 -14.658 1.00 0.00 C ATOM 308 CD LYS A 20 -1.064 4.879 -14.988 1.00 0.00 C ATOM 309 CE LYS A 20 -1.058 6.411 -15.028 1.00 0.00 C ATOM 310 NZ LYS A 20 0.335 6.896 -15.234 1.00 0.00 N ATOM 0 H LYS A 20 -3.454 4.583 -10.746 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.281 5.746 -13.146 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.976 4.941 -12.617 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.524 3.283 -12.767 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.628 3.378 -15.094 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.227 5.025 -15.106 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.356 4.524 -14.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.738 4.480 -15.949 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.701 6.767 -15.833 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.460 6.811 -14.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.340 7.936 -15.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.936 6.567 -14.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.703 6.524 -16.133 1.00 0.00 H new ATOM 324 N ARG A 21 -5.491 2.746 -12.746 1.00 0.00 N ATOM 325 CA ARG A 21 -6.518 1.840 -13.307 1.00 0.00 C ATOM 326 C ARG A 21 -7.846 2.284 -12.719 1.00 0.00 C ATOM 327 O ARG A 21 -8.459 3.217 -13.192 1.00 0.00 O ATOM 328 CB ARG A 21 -6.208 0.400 -12.889 1.00 0.00 C ATOM 329 CG ARG A 21 -4.815 -0.013 -13.424 1.00 0.00 C ATOM 330 CD ARG A 21 -4.789 -1.507 -13.809 1.00 0.00 C ATOM 331 NE ARG A 21 -5.776 -2.287 -12.992 1.00 0.00 N ATOM 332 CZ ARG A 21 -5.815 -2.186 -11.692 1.00 0.00 C ATOM 333 NH1 ARG A 21 -4.876 -1.542 -11.053 1.00 0.00 N ATOM 334 NH2 ARG A 21 -6.773 -2.777 -11.028 1.00 0.00 N ATOM 0 H ARG A 21 -5.103 2.463 -11.846 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.541 1.878 -14.396 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.231 0.314 -11.803 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.972 -0.274 -13.278 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.561 0.594 -14.293 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.058 0.184 -12.665 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.020 -1.618 -14.869 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.787 -1.909 -13.657 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.431 -2.910 -13.464 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.108 -1.115 -11.570 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.911 -1.466 -10.036 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.484 -3.313 -11.526 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.810 -2.703 -10.011 1.00 0.00 H new ATOM 348 N LYS A 22 -8.284 1.658 -11.673 1.00 0.00 N ATOM 349 CA LYS A 22 -9.551 2.096 -11.035 1.00 0.00 C ATOM 350 C LYS A 22 -9.541 1.679 -9.568 1.00 0.00 C ATOM 351 O LYS A 22 -10.440 1.003 -9.107 1.00 0.00 O ATOM 352 CB LYS A 22 -10.751 1.468 -11.748 1.00 0.00 C ATOM 353 CG LYS A 22 -10.521 -0.037 -11.907 1.00 0.00 C ATOM 354 CD LYS A 22 -11.838 -0.723 -12.278 1.00 0.00 C ATOM 355 CE LYS A 22 -11.580 -2.205 -12.547 1.00 0.00 C ATOM 356 NZ LYS A 22 -10.591 -2.343 -13.654 1.00 0.00 N ATOM 0 H LYS A 22 -7.823 0.863 -11.230 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.635 3.180 -11.108 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.662 1.649 -11.177 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.890 1.931 -12.725 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.774 -0.221 -12.679 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.131 -0.455 -10.979 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.560 -0.609 -11.470 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.270 -0.252 -13.161 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.204 -2.689 -11.646 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.511 -2.705 -12.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.881 -3.118 -14.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.548 -1.455 -14.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.653 -2.553 -13.257 1.00 0.00 H new ATOM 370 N LEU A 23 -8.524 2.059 -8.829 1.00 0.00 N ATOM 371 CA LEU A 23 -8.449 1.660 -7.384 1.00 0.00 C ATOM 372 C LEU A 23 -8.264 2.895 -6.497 1.00 0.00 C ATOM 373 O LEU A 23 -7.563 3.826 -6.836 1.00 0.00 O ATOM 374 CB LEU A 23 -7.244 0.734 -7.171 1.00 0.00 C ATOM 375 CG LEU A 23 -7.230 -0.406 -8.198 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.898 -1.153 -8.088 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.373 -1.386 -7.911 1.00 0.00 C ATOM 0 H LEU A 23 -7.745 2.626 -9.162 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.376 1.152 -7.119 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.322 1.309 -7.250 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.275 0.319 -6.164 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.354 0.008 -9.199 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.876 -1.966 -8.813 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.077 -0.465 -8.289 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.791 -1.561 -7.083 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.355 -2.191 -8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.252 -1.803 -6.911 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.326 -0.861 -7.972 1.00 0.00 H new ATOM 389 N SER A 24 -8.876 2.886 -5.342 1.00 0.00 N ATOM 390 CA SER A 24 -8.731 4.026 -4.394 1.00 0.00 C ATOM 391 C SER A 24 -8.823 3.479 -2.972 1.00 0.00 C ATOM 392 O SER A 24 -9.798 2.853 -2.607 1.00 0.00 O ATOM 393 CB SER A 24 -9.835 5.062 -4.639 1.00 0.00 C ATOM 394 OG SER A 24 -11.078 4.402 -4.823 1.00 0.00 O ATOM 0 H SER A 24 -9.476 2.129 -5.013 1.00 0.00 H new ATOM 0 HA SER A 24 -7.769 4.517 -4.543 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.898 5.747 -3.794 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.597 5.661 -5.518 1.00 0.00 H new ATOM 0 HG SER A 24 -11.781 5.067 -4.978 1.00 0.00 H new ATOM 400 N LEU A 25 -7.798 3.682 -2.176 1.00 0.00 N ATOM 401 CA LEU A 25 -7.797 3.150 -0.774 1.00 0.00 C ATOM 402 C LEU A 25 -9.203 3.255 -0.147 1.00 0.00 C ATOM 403 O LEU A 25 -9.709 2.313 0.428 1.00 0.00 O ATOM 404 CB LEU A 25 -6.804 3.944 0.090 1.00 0.00 C ATOM 405 CG LEU A 25 -5.395 3.921 -0.519 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.522 4.945 0.216 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.771 2.524 -0.363 1.00 0.00 C ATOM 0 H LEU A 25 -6.957 4.196 -2.439 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.500 2.102 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.145 4.975 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.775 3.523 1.095 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.457 4.166 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.518 4.938 -0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.956 5.939 0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.471 4.687 1.274 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.772 2.521 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.706 2.271 0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.392 1.789 -0.875 1.00 0.00 H new ATOM 419 N SER A 26 -9.830 4.392 -0.248 1.00 0.00 N ATOM 420 CA SER A 26 -11.191 4.548 0.349 1.00 0.00 C ATOM 421 C SER A 26 -12.153 3.514 -0.250 1.00 0.00 C ATOM 422 O SER A 26 -13.034 3.013 0.421 1.00 0.00 O ATOM 423 CB SER A 26 -11.718 5.959 0.073 1.00 0.00 C ATOM 424 OG SER A 26 -10.748 6.916 0.478 1.00 0.00 O ATOM 0 H SER A 26 -9.463 5.220 -0.716 1.00 0.00 H new ATOM 0 HA SER A 26 -11.124 4.389 1.425 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.938 6.075 -0.988 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.652 6.122 0.612 1.00 0.00 H new ATOM 0 HG SER A 26 -11.085 7.819 0.300 1.00 0.00 H new ATOM 430 N ALA A 27 -11.997 3.194 -1.504 1.00 0.00 N ATOM 431 CA ALA A 27 -12.906 2.197 -2.142 1.00 0.00 C ATOM 432 C ALA A 27 -12.464 0.781 -1.775 1.00 0.00 C ATOM 433 O ALA A 27 -13.264 -0.048 -1.387 1.00 0.00 O ATOM 434 CB ALA A 27 -12.853 2.354 -3.662 1.00 0.00 C ATOM 0 H ALA A 27 -11.279 3.580 -2.117 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.922 2.367 -1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.517 1.625 -4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.171 3.360 -3.935 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.833 2.189 -4.010 1.00 0.00 H new ATOM 440 N LEU A 28 -11.199 0.490 -1.897 1.00 0.00 N ATOM 441 CA LEU A 28 -10.726 -0.880 -1.564 1.00 0.00 C ATOM 442 C LEU A 28 -11.048 -1.177 -0.106 1.00 0.00 C ATOM 443 O LEU A 28 -11.427 -2.277 0.242 1.00 0.00 O ATOM 444 CB LEU A 28 -9.210 -0.970 -1.788 1.00 0.00 C ATOM 445 CG LEU A 28 -8.919 -1.234 -3.268 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.595 -0.168 -4.131 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.407 -1.202 -3.513 1.00 0.00 C ATOM 0 H LEU A 28 -10.477 1.138 -2.211 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.225 -1.607 -2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.731 -0.043 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.790 -1.769 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.310 -2.216 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.383 -0.363 -5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.672 -0.196 -3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.212 0.816 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.205 -1.390 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.014 -0.223 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.924 -1.970 -2.908 1.00 0.00 H new ATOM 459 N SER A 29 -10.918 -0.209 0.750 1.00 0.00 N ATOM 460 CA SER A 29 -11.228 -0.457 2.179 1.00 0.00 C ATOM 461 C SER A 29 -12.717 -0.787 2.289 1.00 0.00 C ATOM 462 O SER A 29 -13.129 -1.644 3.044 1.00 0.00 O ATOM 463 CB SER A 29 -10.930 0.803 2.997 1.00 0.00 C ATOM 464 OG SER A 29 -12.073 1.650 2.989 1.00 0.00 O ATOM 0 H SER A 29 -10.612 0.738 0.524 1.00 0.00 H new ATOM 0 HA SER A 29 -10.622 -1.280 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.670 0.533 4.021 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.071 1.328 2.578 1.00 0.00 H new ATOM 0 HG SER A 29 -12.202 2.017 2.089 1.00 0.00 H new ATOM 470 N ARG A 30 -13.520 -0.090 1.532 1.00 0.00 N ATOM 471 CA ARG A 30 -14.994 -0.317 1.552 1.00 0.00 C ATOM 472 C ARG A 30 -15.344 -1.656 0.890 1.00 0.00 C ATOM 473 O ARG A 30 -16.343 -2.271 1.209 1.00 0.00 O ATOM 474 CB ARG A 30 -15.671 0.826 0.785 1.00 0.00 C ATOM 475 CG ARG A 30 -17.193 0.779 0.979 1.00 0.00 C ATOM 476 CD ARG A 30 -17.580 1.296 2.372 1.00 0.00 C ATOM 477 NE ARG A 30 -19.019 1.678 2.375 1.00 0.00 N ATOM 478 CZ ARG A 30 -19.654 1.816 3.505 1.00 0.00 C ATOM 479 NH1 ARG A 30 -19.048 1.550 4.632 1.00 0.00 N ATOM 480 NH2 ARG A 30 -20.902 2.197 3.502 1.00 0.00 N ATOM 0 H ARG A 30 -13.212 0.640 0.889 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.342 -0.344 2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -15.284 1.784 1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -15.432 0.751 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -17.681 1.382 0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -17.549 -0.244 0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -17.395 0.527 3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.964 2.155 2.637 1.00 0.00 H new ATOM 0 HE ARG A 30 -19.508 1.832 1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.078 1.234 4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.545 1.658 5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -21.376 2.385 2.618 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -21.404 2.307 4.383 1.00 0.00 H new ATOM 494 N GLN A 31 -14.550 -2.104 -0.042 1.00 0.00 N ATOM 495 CA GLN A 31 -14.865 -3.388 -0.733 1.00 0.00 C ATOM 496 C GLN A 31 -14.706 -4.585 0.218 1.00 0.00 C ATOM 497 O GLN A 31 -15.401 -5.572 0.081 1.00 0.00 O ATOM 498 CB GLN A 31 -13.932 -3.545 -1.937 1.00 0.00 C ATOM 499 CG GLN A 31 -14.473 -2.722 -3.110 1.00 0.00 C ATOM 500 CD GLN A 31 -13.529 -2.845 -4.302 1.00 0.00 C ATOM 501 OE1 GLN A 31 -13.685 -3.719 -5.131 1.00 0.00 O ATOM 502 NE2 GLN A 31 -12.548 -1.997 -4.419 1.00 0.00 N ATOM 0 H GLN A 31 -13.698 -1.639 -0.355 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.903 -3.365 -1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.927 -3.212 -1.678 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.858 -4.595 -2.219 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.468 -3.072 -3.384 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.572 -1.676 -2.818 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.421 -1.265 -3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.907 -2.065 -5.209 1.00 0.00 H new ATOM 511 N PHE A 32 -13.805 -4.519 1.173 1.00 0.00 N ATOM 512 CA PHE A 32 -13.614 -5.675 2.118 1.00 0.00 C ATOM 513 C PHE A 32 -14.304 -5.365 3.449 1.00 0.00 C ATOM 514 O PHE A 32 -14.687 -6.262 4.177 1.00 0.00 O ATOM 515 CB PHE A 32 -12.117 -5.927 2.336 1.00 0.00 C ATOM 516 CG PHE A 32 -11.538 -6.519 1.072 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.209 -5.681 -0.009 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.345 -7.911 0.967 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.689 -6.231 -1.196 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.823 -8.462 -0.218 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.497 -7.622 -1.300 1.00 0.00 C ATOM 0 H PHE A 32 -13.195 -3.719 1.340 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.058 -6.574 1.690 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.609 -4.995 2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.966 -6.606 3.175 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.356 -4.614 0.072 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.598 -8.555 1.796 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.438 -5.587 -2.026 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.673 -9.529 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.099 -8.045 -2.211 1.00 0.00 H new ATOM 531 N GLY A 33 -14.496 -4.104 3.757 1.00 0.00 N ATOM 532 CA GLY A 33 -15.202 -3.718 5.024 1.00 0.00 C ATOM 533 C GLY A 33 -14.304 -2.859 5.916 1.00 0.00 C ATOM 534 O GLY A 33 -14.716 -1.825 6.403 1.00 0.00 O ATOM 0 H GLY A 33 -14.192 -3.319 3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.113 -3.169 4.784 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.504 -4.616 5.564 1.00 0.00 H new ATOM 538 N TYR A 34 -13.093 -3.288 6.152 1.00 0.00 N ATOM 539 CA TYR A 34 -12.174 -2.511 7.042 1.00 0.00 C ATOM 540 C TYR A 34 -12.296 -1.004 6.759 1.00 0.00 C ATOM 541 O TYR A 34 -12.016 -0.543 5.669 1.00 0.00 O ATOM 542 CB TYR A 34 -10.731 -2.962 6.808 1.00 0.00 C ATOM 543 CG TYR A 34 -10.664 -4.474 6.735 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.222 -5.272 7.760 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.035 -5.089 5.638 1.00 0.00 C ATOM 546 CE1 TYR A 34 -11.149 -6.677 7.677 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.964 -6.490 5.559 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.519 -7.285 6.575 1.00 0.00 C ATOM 549 OH TYR A 34 -10.442 -8.662 6.491 1.00 0.00 O ATOM 0 H TYR A 34 -12.697 -4.145 5.767 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.452 -2.696 8.080 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.352 -2.528 5.883 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.093 -2.600 7.615 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.704 -4.805 8.606 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.605 -4.483 4.854 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.576 -7.287 8.459 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.481 -6.957 4.714 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.976 -8.914 5.666 1.00 0.00 H new ATOM 559 N ALA A 35 -12.730 -0.240 7.737 1.00 0.00 N ATOM 560 CA ALA A 35 -12.894 1.238 7.548 1.00 0.00 C ATOM 561 C ALA A 35 -11.708 1.797 6.728 1.00 0.00 C ATOM 562 O ALA A 35 -10.671 1.166 6.658 1.00 0.00 O ATOM 563 CB ALA A 35 -12.956 1.919 8.937 1.00 0.00 C ATOM 0 H ALA A 35 -12.979 -0.581 8.665 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.816 1.442 7.004 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.075 2.995 8.810 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.803 1.524 9.498 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.034 1.718 9.482 1.00 0.00 H new ATOM 569 N PRO A 36 -11.885 2.966 6.135 1.00 0.00 N ATOM 570 CA PRO A 36 -10.810 3.590 5.336 1.00 0.00 C ATOM 571 C PRO A 36 -9.571 3.815 6.206 1.00 0.00 C ATOM 572 O PRO A 36 -8.458 3.844 5.721 1.00 0.00 O ATOM 573 CB PRO A 36 -11.400 4.940 4.854 1.00 0.00 C ATOM 574 CG PRO A 36 -12.826 5.069 5.462 1.00 0.00 C ATOM 575 CD PRO A 36 -13.140 3.750 6.205 1.00 0.00 C ATOM 0 HA PRO A 36 -10.497 2.966 4.499 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.770 5.770 5.174 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.443 4.973 3.765 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.875 5.915 6.147 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.561 5.251 4.678 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.431 3.938 7.238 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.966 3.217 5.733 1.00 0.00 H new ATOM 583 N THR A 37 -9.754 3.995 7.484 1.00 0.00 N ATOM 584 CA THR A 37 -8.579 4.239 8.364 1.00 0.00 C ATOM 585 C THR A 37 -7.696 2.992 8.417 1.00 0.00 C ATOM 586 O THR A 37 -6.492 3.071 8.303 1.00 0.00 O ATOM 587 CB THR A 37 -9.049 4.595 9.776 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.615 3.447 10.390 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.095 5.713 9.713 1.00 0.00 C ATOM 0 H THR A 37 -10.659 3.984 7.954 1.00 0.00 H new ATOM 0 HA THR A 37 -8.002 5.069 7.957 1.00 0.00 H new ATOM 0 HB THR A 37 -8.196 4.938 10.361 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.915 3.674 11.295 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.424 5.960 10.722 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.656 6.596 9.248 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.949 5.379 9.124 1.00 0.00 H new ATOM 597 N THR A 38 -8.275 1.837 8.584 1.00 0.00 N ATOM 598 CA THR A 38 -7.443 0.602 8.642 1.00 0.00 C ATOM 599 C THR A 38 -6.584 0.492 7.380 1.00 0.00 C ATOM 600 O THR A 38 -5.368 0.513 7.432 1.00 0.00 O ATOM 601 CB THR A 38 -8.360 -0.625 8.742 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.928 -0.685 10.044 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.556 -1.905 8.475 1.00 0.00 C ATOM 0 H THR A 38 -9.280 1.694 8.682 1.00 0.00 H new ATOM 0 HA THR A 38 -6.793 0.648 9.515 1.00 0.00 H new ATOM 0 HB THR A 38 -9.153 -0.541 7.999 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.515 -1.467 10.109 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.215 -2.770 8.548 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.124 -1.861 7.475 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.758 -1.994 9.212 1.00 0.00 H new ATOM 611 N LEU A 39 -7.216 0.350 6.252 1.00 0.00 N ATOM 612 CA LEU A 39 -6.462 0.202 4.978 1.00 0.00 C ATOM 613 C LEU A 39 -5.390 1.296 4.866 1.00 0.00 C ATOM 614 O LEU A 39 -4.211 1.015 4.778 1.00 0.00 O ATOM 615 CB LEU A 39 -7.452 0.314 3.820 1.00 0.00 C ATOM 616 CG LEU A 39 -6.777 -0.057 2.494 1.00 0.00 C ATOM 617 CD1 LEU A 39 -6.586 -1.578 2.379 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.660 0.412 1.346 1.00 0.00 C ATOM 0 H LEU A 39 -8.231 0.330 6.156 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.962 -0.766 4.950 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.303 -0.344 3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.841 1.331 3.764 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.799 0.423 2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.105 -1.814 1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.960 -1.929 3.199 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.557 -2.071 2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.190 0.154 0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.633 -0.074 1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.789 1.493 1.405 1.00 0.00 H new ATOM 630 N ALA A 40 -5.790 2.540 4.845 1.00 0.00 N ATOM 631 CA ALA A 40 -4.794 3.648 4.725 1.00 0.00 C ATOM 632 C ALA A 40 -3.751 3.550 5.846 1.00 0.00 C ATOM 633 O ALA A 40 -2.561 3.519 5.603 1.00 0.00 O ATOM 634 CB ALA A 40 -5.524 4.989 4.825 1.00 0.00 C ATOM 0 H ALA A 40 -6.764 2.838 4.906 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.286 3.570 3.764 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.804 5.803 4.738 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.256 5.065 4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.033 5.056 5.787 1.00 0.00 H new ATOM 640 N ASN A 41 -4.196 3.523 7.071 1.00 0.00 N ATOM 641 CA ASN A 41 -3.252 3.454 8.226 1.00 0.00 C ATOM 642 C ASN A 41 -2.331 2.233 8.112 1.00 0.00 C ATOM 643 O ASN A 41 -1.457 2.042 8.932 1.00 0.00 O ATOM 644 CB ASN A 41 -4.052 3.363 9.528 1.00 0.00 C ATOM 645 CG ASN A 41 -3.117 3.552 10.724 1.00 0.00 C ATOM 646 OD1 ASN A 41 -1.991 3.983 10.573 1.00 0.00 O ATOM 647 ND2 ASN A 41 -3.544 3.246 11.921 1.00 0.00 N ATOM 0 H ASN A 41 -5.183 3.546 7.326 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.636 4.353 8.223 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.832 4.124 9.540 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.550 2.396 9.593 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.932 3.369 12.728 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.489 2.884 12.048 1.00 0.00 H new ATOM 654 N ALA A 42 -2.511 1.396 7.126 1.00 0.00 N ATOM 655 CA ALA A 42 -1.616 0.205 7.017 1.00 0.00 C ATOM 656 C ALA A 42 -0.223 0.661 6.565 1.00 0.00 C ATOM 657 O ALA A 42 0.713 -0.115 6.516 1.00 0.00 O ATOM 658 CB ALA A 42 -2.186 -0.793 5.996 1.00 0.00 C ATOM 0 H ALA A 42 -3.225 1.481 6.403 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.548 -0.284 7.989 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.526 -1.657 5.924 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.175 -1.118 6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.262 -0.312 5.021 1.00 0.00 H new ATOM 664 N LEU A 43 -0.089 1.915 6.224 1.00 0.00 N ATOM 665 CA LEU A 43 1.230 2.441 5.764 1.00 0.00 C ATOM 666 C LEU A 43 2.077 2.851 6.977 1.00 0.00 C ATOM 667 O LEU A 43 3.176 3.351 6.824 1.00 0.00 O ATOM 668 CB LEU A 43 1.016 3.676 4.865 1.00 0.00 C ATOM 669 CG LEU A 43 0.057 3.345 3.705 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.524 4.637 3.118 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.815 2.592 2.604 1.00 0.00 C ATOM 0 H LEU A 43 -0.842 2.603 6.244 1.00 0.00 H new ATOM 0 HA LEU A 43 1.743 1.661 5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.610 4.497 5.456 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.973 4.013 4.467 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.753 2.723 4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.200 4.393 2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.071 5.175 3.892 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.286 5.264 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.133 2.360 1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.629 3.214 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.222 1.666 3.010 1.00 0.00 H new ATOM 683 N GLU A 44 1.568 2.674 8.179 1.00 0.00 N ATOM 684 CA GLU A 44 2.341 3.092 9.399 1.00 0.00 C ATOM 685 C GLU A 44 2.482 1.942 10.397 1.00 0.00 C ATOM 686 O GLU A 44 3.576 1.498 10.691 1.00 0.00 O ATOM 687 CB GLU A 44 1.609 4.246 10.091 1.00 0.00 C ATOM 688 CG GLU A 44 1.644 5.482 9.189 1.00 0.00 C ATOM 689 CD GLU A 44 1.024 6.679 9.918 1.00 0.00 C ATOM 690 OE1 GLU A 44 1.442 6.952 11.030 1.00 0.00 O ATOM 691 OE2 GLU A 44 0.143 7.300 9.346 1.00 0.00 O ATOM 0 H GLU A 44 0.655 2.260 8.367 1.00 0.00 H new ATOM 0 HA GLU A 44 3.336 3.398 9.075 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.577 3.964 10.300 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.079 4.468 11.049 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.673 5.709 8.909 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.098 5.285 8.266 1.00 0.00 H new ATOM 698 N ARG A 45 1.404 1.477 10.957 1.00 0.00 N ATOM 699 CA ARG A 45 1.520 0.386 11.959 1.00 0.00 C ATOM 700 C ARG A 45 1.899 -0.918 11.261 1.00 0.00 C ATOM 701 O ARG A 45 1.587 -1.131 10.107 1.00 0.00 O ATOM 702 CB ARG A 45 0.186 0.218 12.698 1.00 0.00 C ATOM 703 CG ARG A 45 -0.913 -0.186 11.709 1.00 0.00 C ATOM 704 CD ARG A 45 -2.252 -0.302 12.441 1.00 0.00 C ATOM 705 NE ARG A 45 -3.298 -0.793 11.493 1.00 0.00 N ATOM 706 CZ ARG A 45 -4.435 -1.251 11.954 1.00 0.00 C ATOM 707 NH1 ARG A 45 -4.627 -1.332 13.239 1.00 0.00 N ATOM 708 NH2 ARG A 45 -5.369 -1.653 11.136 1.00 0.00 N ATOM 0 H ARG A 45 0.456 1.801 10.767 1.00 0.00 H new ATOM 0 HA ARG A 45 2.296 0.641 12.680 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.284 -0.540 13.475 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.084 1.150 13.194 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.987 0.553 10.911 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.661 -1.137 11.240 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.160 -0.987 13.284 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.541 0.667 12.848 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.126 -0.771 10.488 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.893 -1.039 13.884 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.512 -1.688 13.601 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.217 -1.612 10.128 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.251 -2.008 11.504 1.00 0.00 H new ATOM 722 N HIS A 46 2.565 -1.795 11.958 1.00 0.00 N ATOM 723 CA HIS A 46 2.970 -3.087 11.341 1.00 0.00 C ATOM 724 C HIS A 46 1.733 -3.942 11.064 1.00 0.00 C ATOM 725 O HIS A 46 1.067 -4.404 11.970 1.00 0.00 O ATOM 726 CB HIS A 46 3.881 -3.843 12.299 1.00 0.00 C ATOM 727 CG HIS A 46 4.426 -5.055 11.603 1.00 0.00 C ATOM 728 ND1 HIS A 46 5.221 -4.965 10.469 1.00 0.00 N ATOM 729 CD2 HIS A 46 4.304 -6.392 11.874 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.546 -6.218 10.104 1.00 0.00 C ATOM 731 NE2 HIS A 46 5.012 -7.127 10.927 1.00 0.00 N ATOM 0 H HIS A 46 2.847 -1.672 12.931 1.00 0.00 H new ATOM 0 HA HIS A 46 3.493 -2.884 10.407 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.697 -3.200 12.629 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.328 -4.138 13.190 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.744 -6.812 12.697 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.163 -6.460 9.251 1.00 0.00 H new ATOM 0 HE2 HIS A 46 5.104 -8.141 10.873 1.00 0.00 H new ATOM 739 N TRP A 47 1.436 -4.166 9.814 1.00 0.00 N ATOM 740 CA TRP A 47 0.256 -5.000 9.452 1.00 0.00 C ATOM 741 C TRP A 47 0.370 -5.360 7.959 1.00 0.00 C ATOM 742 O TRP A 47 -0.366 -4.832 7.149 1.00 0.00 O ATOM 743 CB TRP A 47 -1.030 -4.197 9.702 1.00 0.00 C ATOM 744 CG TRP A 47 -2.231 -5.043 9.402 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.439 -6.309 9.848 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.398 -4.701 8.601 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.645 -6.767 9.352 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.277 -5.815 8.582 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.773 -3.542 7.891 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.490 -5.781 7.879 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -4.994 -3.501 7.183 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.848 -4.621 7.177 1.00 0.00 C ATOM 0 H TRP A 47 1.965 -3.804 9.021 1.00 0.00 H new ATOM 0 HA TRP A 47 0.225 -5.908 10.055 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.062 -3.860 10.738 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.038 -3.305 9.076 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.770 -6.867 10.487 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.022 -7.697 9.534 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.122 -2.680 7.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.143 -6.641 7.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.274 -2.608 6.644 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.779 -4.586 6.631 1.00 0.00 H new ATOM 763 N PRO A 48 1.324 -6.217 7.629 1.00 0.00 N ATOM 764 CA PRO A 48 1.574 -6.617 6.225 1.00 0.00 C ATOM 765 C PRO A 48 0.322 -7.216 5.562 1.00 0.00 C ATOM 766 O PRO A 48 0.239 -7.297 4.353 1.00 0.00 O ATOM 767 CB PRO A 48 2.720 -7.653 6.304 1.00 0.00 C ATOM 768 CG PRO A 48 3.238 -7.654 7.771 1.00 0.00 C ATOM 769 CD PRO A 48 2.229 -6.848 8.618 1.00 0.00 C ATOM 0 HA PRO A 48 1.837 -5.759 5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.364 -8.643 6.021 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.522 -7.393 5.613 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.326 -8.674 8.146 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.230 -7.207 7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.679 -7.496 9.301 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.734 -6.098 9.227 1.00 0.00 H new ATOM 777 N LYS A 49 -0.651 -7.634 6.322 1.00 0.00 N ATOM 778 CA LYS A 49 -1.866 -8.218 5.686 1.00 0.00 C ATOM 779 C LYS A 49 -2.637 -7.097 4.971 1.00 0.00 C ATOM 780 O LYS A 49 -3.308 -7.330 3.984 1.00 0.00 O ATOM 781 CB LYS A 49 -2.728 -8.888 6.770 1.00 0.00 C ATOM 782 CG LYS A 49 -3.975 -9.551 6.153 1.00 0.00 C ATOM 783 CD LYS A 49 -3.620 -10.939 5.606 1.00 0.00 C ATOM 784 CE LYS A 49 -4.882 -11.620 5.064 1.00 0.00 C ATOM 785 NZ LYS A 49 -5.565 -10.721 4.089 1.00 0.00 N ATOM 0 H LYS A 49 -0.660 -7.598 7.341 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.594 -8.975 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.137 -9.637 7.298 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.034 -8.145 7.507 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.759 -9.638 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.369 -8.926 5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.876 -10.849 4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.176 -11.548 6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.619 -12.561 4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.557 -11.860 5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.211 -11.280 3.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.106 -9.998 4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.854 -10.258 3.487 1.00 0.00 H new ATOM 799 N GLY A 50 -2.518 -5.880 5.430 1.00 0.00 N ATOM 800 CA GLY A 50 -3.218 -4.759 4.738 1.00 0.00 C ATOM 801 C GLY A 50 -2.502 -4.503 3.418 1.00 0.00 C ATOM 802 O GLY A 50 -3.082 -4.037 2.457 1.00 0.00 O ATOM 0 H GLY A 50 -1.970 -5.614 6.249 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.263 -5.013 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.208 -3.862 5.358 1.00 0.00 H new ATOM 806 N GLU A 51 -1.240 -4.819 3.364 1.00 0.00 N ATOM 807 CA GLU A 51 -0.481 -4.617 2.105 1.00 0.00 C ATOM 808 C GLU A 51 -0.969 -5.649 1.096 1.00 0.00 C ATOM 809 O GLU A 51 -1.003 -5.405 -0.093 1.00 0.00 O ATOM 810 CB GLU A 51 1.013 -4.817 2.360 1.00 0.00 C ATOM 811 CG GLU A 51 1.450 -4.025 3.597 1.00 0.00 C ATOM 812 CD GLU A 51 1.479 -2.530 3.270 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.427 -1.987 2.972 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.550 -1.952 3.327 1.00 0.00 O ATOM 0 H GLU A 51 -0.703 -5.208 4.139 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.637 -3.606 1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.226 -5.876 2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.584 -4.492 1.491 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.763 -4.213 4.422 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.437 -4.355 3.922 1.00 0.00 H new ATOM 821 N GLN A 52 -1.362 -6.802 1.570 1.00 0.00 N ATOM 822 CA GLN A 52 -1.869 -7.849 0.647 1.00 0.00 C ATOM 823 C GLN A 52 -3.112 -7.309 -0.059 1.00 0.00 C ATOM 824 O GLN A 52 -3.316 -7.533 -1.233 1.00 0.00 O ATOM 825 CB GLN A 52 -2.238 -9.106 1.440 1.00 0.00 C ATOM 826 CG GLN A 52 -0.976 -9.750 2.045 1.00 0.00 C ATOM 827 CD GLN A 52 -0.319 -10.688 1.025 1.00 0.00 C ATOM 828 OE1 GLN A 52 -0.351 -11.892 1.184 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.277 -10.190 -0.024 1.00 0.00 N ATOM 0 H GLN A 52 -1.352 -7.060 2.557 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.101 -8.105 -0.083 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.939 -8.850 2.234 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.741 -9.820 0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.271 -8.974 2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.238 -10.306 2.945 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.307 -9.180 -0.162 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.713 -10.811 -0.706 1.00 0.00 H new ATOM 838 N ILE A 53 -3.939 -6.588 0.652 1.00 0.00 N ATOM 839 CA ILE A 53 -5.168 -6.020 0.024 1.00 0.00 C ATOM 840 C ILE A 53 -4.761 -5.164 -1.176 1.00 0.00 C ATOM 841 O ILE A 53 -5.243 -5.345 -2.281 1.00 0.00 O ATOM 842 CB ILE A 53 -5.901 -5.136 1.048 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.138 -5.942 2.331 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.248 -4.671 0.476 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.832 -5.069 3.383 1.00 0.00 C ATOM 0 H ILE A 53 -3.816 -6.368 1.640 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.825 -6.828 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.291 -4.260 1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.750 -6.817 2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.188 -6.308 2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.758 -4.046 1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -7.078 -4.097 -0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.865 -5.540 0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -6.995 -5.652 4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.204 -4.208 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.791 -4.725 2.995 1.00 0.00 H new ATOM 857 N ILE A 54 -3.887 -4.224 -0.955 1.00 0.00 N ATOM 858 CA ILE A 54 -3.446 -3.323 -2.055 1.00 0.00 C ATOM 859 C ILE A 54 -2.684 -4.107 -3.128 1.00 0.00 C ATOM 860 O ILE A 54 -3.032 -4.079 -4.291 1.00 0.00 O ATOM 861 CB ILE A 54 -2.524 -2.250 -1.470 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.353 -1.301 -0.593 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.864 -1.458 -2.603 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.431 -0.327 0.175 1.00 0.00 C ATOM 0 H ILE A 54 -3.455 -4.039 -0.050 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.324 -2.868 -2.514 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.748 -2.724 -0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.049 -0.738 -1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.950 -1.878 0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.209 -0.696 -2.181 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.279 -2.134 -3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.634 -0.980 -3.209 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.037 0.338 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.752 -0.894 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.853 0.264 -0.536 1.00 0.00 H new ATOM 876 N ALA A 55 -1.634 -4.778 -2.758 1.00 0.00 N ATOM 877 CA ALA A 55 -0.846 -5.525 -3.772 1.00 0.00 C ATOM 878 C ALA A 55 -1.755 -6.509 -4.507 1.00 0.00 C ATOM 879 O ALA A 55 -1.616 -6.730 -5.693 1.00 0.00 O ATOM 880 CB ALA A 55 0.284 -6.283 -3.072 1.00 0.00 C ATOM 0 H ALA A 55 -1.288 -4.842 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.422 -4.827 -4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.866 -6.833 -3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.931 -5.575 -2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.139 -6.982 -2.350 1.00 0.00 H new ATOM 886 N ASN A 56 -2.686 -7.100 -3.817 1.00 0.00 N ATOM 887 CA ASN A 56 -3.597 -8.069 -4.485 1.00 0.00 C ATOM 888 C ASN A 56 -4.264 -7.403 -5.687 1.00 0.00 C ATOM 889 O ASN A 56 -4.491 -8.020 -6.708 1.00 0.00 O ATOM 890 CB ASN A 56 -4.669 -8.535 -3.487 1.00 0.00 C ATOM 891 CG ASN A 56 -4.106 -9.663 -2.618 1.00 0.00 C ATOM 892 OD1 ASN A 56 -2.955 -10.026 -2.747 1.00 0.00 O ATOM 893 ND2 ASN A 56 -4.874 -10.239 -1.735 1.00 0.00 N ATOM 0 H ASN A 56 -2.856 -6.955 -2.822 1.00 0.00 H new ATOM 0 HA ASN A 56 -3.023 -8.930 -4.827 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.983 -7.701 -2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.553 -8.881 -4.023 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.507 -10.993 -1.154 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.842 -9.935 -1.625 1.00 0.00 H new ATOM 900 N ALA A 57 -4.598 -6.151 -5.567 1.00 0.00 N ATOM 901 CA ALA A 57 -5.269 -5.447 -6.692 1.00 0.00 C ATOM 902 C ALA A 57 -4.368 -5.417 -7.934 1.00 0.00 C ATOM 903 O ALA A 57 -4.842 -5.497 -9.050 1.00 0.00 O ATOM 904 CB ALA A 57 -5.587 -4.019 -6.256 1.00 0.00 C ATOM 0 H ALA A 57 -4.435 -5.583 -4.736 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.185 -5.979 -6.949 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.080 -3.491 -7.072 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.246 -4.042 -5.388 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.662 -3.504 -5.996 1.00 0.00 H new ATOM 910 N LEU A 58 -3.082 -5.291 -7.762 1.00 0.00 N ATOM 911 CA LEU A 58 -2.175 -5.242 -8.948 1.00 0.00 C ATOM 912 C LEU A 58 -1.759 -6.661 -9.337 1.00 0.00 C ATOM 913 O LEU A 58 -0.868 -6.855 -10.141 1.00 0.00 O ATOM 914 CB LEU A 58 -0.919 -4.442 -8.595 1.00 0.00 C ATOM 915 CG LEU A 58 -1.247 -2.945 -8.436 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.134 -2.278 -7.621 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.338 -2.261 -9.811 1.00 0.00 C ATOM 0 H LEU A 58 -2.619 -5.220 -6.856 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.699 -4.769 -9.779 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.488 -4.824 -7.670 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.168 -4.573 -9.374 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.207 -2.845 -7.929 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.356 -1.217 -7.502 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.070 -2.748 -6.639 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.817 -2.394 -8.141 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.570 -1.205 -9.677 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.385 -2.360 -10.330 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.123 -2.733 -10.401 1.00 0.00 H new ATOM 929 N GLU A 59 -2.395 -7.654 -8.781 1.00 0.00 N ATOM 930 CA GLU A 59 -2.029 -9.055 -9.130 1.00 0.00 C ATOM 931 C GLU A 59 -0.529 -9.264 -8.864 1.00 0.00 C ATOM 932 O GLU A 59 0.058 -10.228 -9.307 1.00 0.00 O ATOM 933 CB GLU A 59 -2.366 -9.302 -10.617 1.00 0.00 C ATOM 934 CG GLU A 59 -2.925 -10.717 -10.818 1.00 0.00 C ATOM 935 CD GLU A 59 -1.826 -11.746 -10.561 1.00 0.00 C ATOM 936 OE1 GLU A 59 -0.728 -11.544 -11.056 1.00 0.00 O ATOM 937 OE2 GLU A 59 -2.099 -12.719 -9.877 1.00 0.00 O ATOM 0 H GLU A 59 -3.150 -7.557 -8.102 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.591 -9.763 -8.520 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.094 -8.566 -10.957 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.471 -9.169 -11.225 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.762 -10.887 -10.141 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.309 -10.826 -11.832 1.00 0.00 H new ATOM 944 N THR A 60 0.094 -8.368 -8.133 1.00 0.00 N ATOM 945 CA THR A 60 1.557 -8.518 -7.831 1.00 0.00 C ATOM 946 C THR A 60 1.750 -8.812 -6.344 1.00 0.00 C ATOM 947 O THR A 60 0.806 -9.040 -5.614 1.00 0.00 O ATOM 948 CB THR A 60 2.309 -7.228 -8.209 1.00 0.00 C ATOM 949 OG1 THR A 60 3.692 -7.524 -8.322 1.00 0.00 O ATOM 950 CG2 THR A 60 2.112 -6.139 -7.143 1.00 0.00 C ATOM 0 H THR A 60 -0.346 -7.540 -7.732 1.00 0.00 H new ATOM 0 HA THR A 60 1.957 -9.346 -8.416 1.00 0.00 H new ATOM 0 HB THR A 60 1.915 -6.857 -9.155 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.101 -6.927 -8.983 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.654 -5.240 -7.437 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.051 -5.909 -7.050 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.491 -6.495 -6.185 1.00 0.00 H new ATOM 958 N LYS A 61 2.977 -8.797 -5.894 1.00 0.00 N ATOM 959 CA LYS A 61 3.263 -9.063 -4.454 1.00 0.00 C ATOM 960 C LYS A 61 3.571 -7.711 -3.775 1.00 0.00 C ATOM 961 O LYS A 61 4.085 -6.823 -4.425 1.00 0.00 O ATOM 962 CB LYS A 61 4.497 -9.984 -4.351 1.00 0.00 C ATOM 963 CG LYS A 61 4.475 -11.047 -5.478 1.00 0.00 C ATOM 964 CD LYS A 61 5.367 -10.593 -6.638 1.00 0.00 C ATOM 965 CE LYS A 61 5.143 -11.497 -7.847 1.00 0.00 C ATOM 966 NZ LYS A 61 3.731 -11.374 -8.304 1.00 0.00 N ATOM 0 H LYS A 61 3.800 -8.610 -6.467 1.00 0.00 H new ATOM 0 HA LYS A 61 2.413 -9.544 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.408 -9.390 -4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.511 -10.476 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.823 -12.005 -5.093 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.454 -11.197 -5.829 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.142 -9.559 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.414 -10.625 -6.338 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.823 -11.220 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.363 -12.532 -7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.267 -12.303 -8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 3.226 -10.701 -7.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.712 -11.032 -9.286 1.00 0.00 H new ATOM 980 N PRO A 62 3.278 -7.577 -2.498 1.00 0.00 N ATOM 981 CA PRO A 62 3.565 -6.318 -1.782 1.00 0.00 C ATOM 982 C PRO A 62 5.079 -6.050 -1.815 1.00 0.00 C ATOM 983 O PRO A 62 5.524 -4.926 -1.689 1.00 0.00 O ATOM 984 CB PRO A 62 3.070 -6.566 -0.339 1.00 0.00 C ATOM 985 CG PRO A 62 2.669 -8.064 -0.236 1.00 0.00 C ATOM 986 CD PRO A 62 2.644 -8.628 -1.672 1.00 0.00 C ATOM 0 HA PRO A 62 3.078 -5.449 -2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 62 3.853 -6.328 0.381 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.219 -5.924 -0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.382 -8.612 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.692 -8.169 0.236 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.192 -9.568 -1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.625 -8.829 -2.001 1.00 0.00 H new ATOM 994 N GLU A 63 5.860 -7.083 -1.968 1.00 0.00 N ATOM 995 CA GLU A 63 7.342 -6.919 -2.001 1.00 0.00 C ATOM 996 C GLU A 63 7.751 -6.034 -3.182 1.00 0.00 C ATOM 997 O GLU A 63 8.900 -5.659 -3.317 1.00 0.00 O ATOM 998 CB GLU A 63 8.004 -8.290 -2.147 1.00 0.00 C ATOM 999 CG GLU A 63 7.369 -9.276 -1.165 1.00 0.00 C ATOM 1000 CD GLU A 63 8.086 -10.622 -1.261 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.283 -10.653 -1.028 1.00 0.00 O ATOM 1002 OE2 GLU A 63 7.425 -11.600 -1.571 1.00 0.00 O ATOM 0 H GLU A 63 5.532 -8.043 -2.073 1.00 0.00 H new ATOM 0 HA GLU A 63 7.665 -6.448 -1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.889 -8.653 -3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.074 -8.210 -1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.436 -8.888 -0.149 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.310 -9.399 -1.390 1.00 0.00 H new ATOM 1009 N VAL A 64 6.829 -5.702 -4.047 1.00 0.00 N ATOM 1010 CA VAL A 64 7.179 -4.850 -5.226 1.00 0.00 C ATOM 1011 C VAL A 64 6.984 -3.374 -4.861 1.00 0.00 C ATOM 1012 O VAL A 64 7.694 -2.513 -5.340 1.00 0.00 O ATOM 1013 CB VAL A 64 6.263 -5.209 -6.402 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.680 -4.421 -7.650 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.360 -6.712 -6.692 1.00 0.00 C ATOM 0 H VAL A 64 5.850 -5.982 -3.990 1.00 0.00 H new ATOM 0 HA VAL A 64 8.218 -5.023 -5.507 1.00 0.00 H new ATOM 0 HB VAL A 64 5.236 -4.953 -6.142 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.024 -4.682 -8.481 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.603 -3.353 -7.448 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.710 -4.668 -7.909 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.708 -6.964 -7.528 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.389 -6.968 -6.944 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.052 -7.273 -5.810 1.00 0.00 H new ATOM 1025 N ILE A 65 6.036 -3.072 -4.008 1.00 0.00 N ATOM 1026 CA ILE A 65 5.810 -1.645 -3.617 1.00 0.00 C ATOM 1027 C ILE A 65 6.763 -1.297 -2.464 1.00 0.00 C ATOM 1028 O ILE A 65 7.072 -0.146 -2.228 1.00 0.00 O ATOM 1029 CB ILE A 65 4.345 -1.439 -3.184 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.400 -1.651 -4.403 1.00 0.00 C ATOM 1031 CG2 ILE A 65 4.173 -0.013 -2.628 1.00 0.00 C ATOM 1032 CD1 ILE A 65 2.969 -3.123 -4.486 1.00 0.00 C ATOM 0 H ILE A 65 5.412 -3.748 -3.567 1.00 0.00 H new ATOM 0 HA ILE A 65 6.007 -0.991 -4.466 1.00 0.00 H new ATOM 0 HB ILE A 65 4.090 -2.162 -2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.522 -1.012 -4.308 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.908 -1.360 -5.322 1.00 0.00 H new ATOM 0 HG21 ILE A 65 3.138 0.135 -2.321 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.830 0.124 -1.769 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.430 0.712 -3.400 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.308 -3.261 -5.342 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.850 -3.754 -4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.442 -3.400 -3.573 1.00 0.00 H new ATOM 1044 N TRP A 66 7.259 -2.296 -1.770 1.00 0.00 N ATOM 1045 CA TRP A 66 8.225 -2.055 -0.646 1.00 0.00 C ATOM 1046 C TRP A 66 9.400 -3.044 -0.782 1.00 0.00 C ATOM 1047 O TRP A 66 9.475 -3.997 -0.040 1.00 0.00 O ATOM 1048 CB TRP A 66 7.515 -2.284 0.694 1.00 0.00 C ATOM 1049 CG TRP A 66 6.459 -1.249 0.876 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.681 0.001 1.341 1.00 0.00 C ATOM 1051 CD2 TRP A 66 5.030 -1.343 0.610 1.00 0.00 C ATOM 1052 NE1 TRP A 66 5.483 0.691 1.367 1.00 0.00 N ATOM 1053 CE2 TRP A 66 4.433 -0.090 0.927 1.00 0.00 C ATOM 1054 CE3 TRP A 66 4.196 -2.379 0.125 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 3.059 0.128 0.766 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.811 -2.162 -0.039 1.00 0.00 C ATOM 1057 CH2 TRP A 66 2.243 -0.911 0.281 1.00 0.00 C ATOM 0 H TRP A 66 7.034 -3.277 -1.935 1.00 0.00 H new ATOM 0 HA TRP A 66 8.596 -1.031 -0.686 1.00 0.00 H new ATOM 0 HB2 TRP A 66 7.072 -3.280 0.718 1.00 0.00 H new ATOM 0 HB3 TRP A 66 8.233 -2.235 1.512 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.639 0.397 1.643 1.00 0.00 H new ATOM 0 HE1 TRP A 66 5.387 1.659 1.674 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.622 -3.341 -0.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.628 1.087 1.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 2.183 -2.958 -0.411 1.00 0.00 H new ATOM 0 HH2 TRP A 66 1.183 -0.751 0.154 1.00 0.00 H new ATOM 1068 N PRO A 67 10.271 -2.810 -1.745 1.00 0.00 N ATOM 1069 CA PRO A 67 11.422 -3.710 -2.005 1.00 0.00 C ATOM 1070 C PRO A 67 12.505 -3.619 -0.905 1.00 0.00 C ATOM 1071 O PRO A 67 12.749 -4.568 -0.187 1.00 0.00 O ATOM 1072 CB PRO A 67 11.983 -3.232 -3.366 1.00 0.00 C ATOM 1073 CG PRO A 67 11.325 -1.855 -3.676 1.00 0.00 C ATOM 1074 CD PRO A 67 10.186 -1.646 -2.654 1.00 0.00 C ATOM 0 HA PRO A 67 11.114 -4.755 -2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 67 13.068 -3.139 -3.324 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.755 -3.953 -4.151 1.00 0.00 H new ATOM 0 HG2 PRO A 67 12.060 -1.053 -3.601 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.935 -1.836 -4.694 1.00 0.00 H new ATOM 0 HD2 PRO A 67 10.311 -0.710 -2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.215 -1.601 -3.148 1.00 0.00 H new