USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 250 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 28 HIS : no HE2:sc= -6.51! C(o=-5.6!,f=-13!) USER MOD Set 1.2: A 39 TYR OH : rot 123:sc= 0.927 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 73:sc= 0.0208 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.0191 (180deg=-0.115) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.9!) USER MOD Single : A 34 ASN : amide:sc= -0.702 X(o=-0.7,f=-0.78) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 71:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.266 2.769 1.946 1.00 0.00 N ATOM 73 CA LEU A 6 3.973 1.856 2.888 1.00 0.00 C ATOM 74 C LEU A 6 5.287 1.370 2.275 1.00 0.00 C ATOM 75 O LEU A 6 5.637 1.716 1.164 1.00 0.00 O ATOM 76 CB LEU A 6 3.020 0.682 3.107 1.00 0.00 C ATOM 77 CG LEU A 6 1.629 1.212 3.448 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.710 0.043 3.805 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.727 2.167 4.641 1.00 0.00 C ATOM 0 HA LEU A 6 4.224 2.354 3.824 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.976 0.064 2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.387 0.048 3.914 1.00 0.00 H new ATOM 0 HG LEU A 6 1.222 1.744 2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.283 0.422 4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.641 -0.638 2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.116 -0.490 4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.735 2.546 4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.134 1.635 5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.382 3.001 4.387 1.00 0.00 H new ATOM 91 N ASP A 7 6.014 0.567 2.997 1.00 0.00 N ATOM 92 CA ASP A 7 7.307 0.048 2.471 1.00 0.00 C ATOM 93 C ASP A 7 7.169 -1.437 2.130 1.00 0.00 C ATOM 94 O ASP A 7 8.139 -2.167 2.086 1.00 0.00 O ATOM 95 CB ASP A 7 8.304 0.248 3.613 1.00 0.00 C ATOM 96 CG ASP A 7 9.725 0.299 3.049 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.005 -0.458 2.133 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.509 1.094 3.540 1.00 0.00 O ATOM 0 H ASP A 7 5.768 0.246 3.933 1.00 0.00 H new ATOM 0 HA ASP A 7 7.625 0.558 1.561 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.080 1.171 4.147 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.216 -0.566 4.333 1.00 0.00 H new ATOM 103 N LEU A 8 5.968 -1.890 1.897 1.00 0.00 N ATOM 104 CA LEU A 8 5.764 -3.330 1.568 1.00 0.00 C ATOM 105 C LEU A 8 5.487 -3.508 0.075 1.00 0.00 C ATOM 106 O LEU A 8 4.861 -2.681 -0.556 1.00 0.00 O ATOM 107 CB LEU A 8 4.546 -3.751 2.390 1.00 0.00 C ATOM 108 CG LEU A 8 4.819 -3.499 3.874 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.497 -3.237 4.598 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.500 -4.726 4.483 1.00 0.00 C ATOM 0 H LEU A 8 5.119 -1.326 1.920 1.00 0.00 H new ATOM 0 HA LEU A 8 6.644 -3.931 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.667 -3.190 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.329 -4.806 2.223 1.00 0.00 H new ATOM 0 HG LEU A 8 5.470 -2.632 3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.691 -3.057 5.656 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.012 -2.363 4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.845 -4.104 4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.695 -4.547 5.540 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.849 -5.594 4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.442 -4.913 3.967 1.00 0.00 H new ATOM 122 N ALA A 9 5.948 -4.588 -0.490 1.00 0.00 N ATOM 123 CA ALA A 9 5.714 -4.832 -1.940 1.00 0.00 C ATOM 124 C ALA A 9 4.257 -5.238 -2.179 1.00 0.00 C ATOM 125 O ALA A 9 3.560 -5.647 -1.272 1.00 0.00 O ATOM 126 CB ALA A 9 6.657 -5.977 -2.298 1.00 0.00 C ATOM 0 H ALA A 9 6.478 -5.314 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 9 5.898 -3.946 -2.547 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.548 -6.221 -3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.686 -5.677 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.412 -6.852 -1.696 1.00 0.00 H new ATOM 132 N CYS A 10 3.791 -5.127 -3.393 1.00 0.00 N ATOM 133 CA CYS A 10 2.379 -5.505 -3.685 1.00 0.00 C ATOM 134 C CYS A 10 2.300 -6.967 -4.132 1.00 0.00 C ATOM 135 O CYS A 10 3.290 -7.670 -4.174 1.00 0.00 O ATOM 136 CB CYS A 10 1.941 -4.571 -4.815 1.00 0.00 C ATOM 137 SG CYS A 10 2.987 -4.845 -6.266 1.00 0.00 S ATOM 0 H CYS A 10 4.326 -4.791 -4.194 1.00 0.00 H new ATOM 0 HA CYS A 10 1.739 -5.409 -2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.896 -4.753 -5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.014 -3.533 -4.492 1.00 0.00 H new ATOM 142 N GLY A 11 1.127 -7.428 -4.462 1.00 0.00 N ATOM 143 CA GLY A 11 0.974 -8.843 -4.901 1.00 0.00 C ATOM 144 C GLY A 11 -0.300 -9.423 -4.288 1.00 0.00 C ATOM 145 O GLY A 11 -1.076 -10.085 -4.948 1.00 0.00 O ATOM 0 H GLY A 11 0.264 -6.884 -4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.926 -8.896 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.840 -9.428 -4.592 1.00 0.00 H new ATOM 149 N ALA A 12 -0.524 -9.171 -3.027 1.00 0.00 N ATOM 150 CA ALA A 12 -1.750 -9.700 -2.366 1.00 0.00 C ATOM 151 C ALA A 12 -2.617 -8.540 -1.864 1.00 0.00 C ATOM 152 O ALA A 12 -2.222 -7.788 -0.994 1.00 0.00 O ATOM 153 CB ALA A 12 -1.236 -10.538 -1.194 1.00 0.00 C ATOM 0 H ALA A 12 0.090 -8.621 -2.426 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.369 -10.288 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.081 -10.965 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.603 -11.342 -1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.657 -9.906 -0.521 1.00 0.00 H new ATOM 159 N SER A 13 -3.792 -8.385 -2.410 1.00 0.00 N ATOM 160 CA SER A 13 -4.680 -7.269 -1.969 1.00 0.00 C ATOM 161 C SER A 13 -4.801 -7.252 -0.443 1.00 0.00 C ATOM 162 O SER A 13 -4.481 -6.275 0.204 1.00 0.00 O ATOM 163 CB SER A 13 -6.037 -7.571 -2.602 1.00 0.00 C ATOM 164 OG SER A 13 -7.000 -6.650 -2.107 1.00 0.00 O ATOM 0 H SER A 13 -4.177 -8.982 -3.142 1.00 0.00 H new ATOM 0 HA SER A 13 -4.292 -6.295 -2.268 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.970 -7.497 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.340 -8.592 -2.371 1.00 0.00 H new ATOM 0 HG SER A 13 -7.872 -6.839 -2.512 1.00 0.00 H new ATOM 170 N ARG A 14 -5.268 -8.324 0.135 1.00 0.00 N ATOM 171 CA ARG A 14 -5.419 -8.369 1.618 1.00 0.00 C ATOM 172 C ARG A 14 -4.085 -8.058 2.307 1.00 0.00 C ATOM 173 O ARG A 14 -4.013 -7.236 3.198 1.00 0.00 O ATOM 174 CB ARG A 14 -5.859 -9.800 1.927 1.00 0.00 C ATOM 175 CG ARG A 14 -6.083 -9.950 3.434 1.00 0.00 C ATOM 176 CD ARG A 14 -5.524 -11.295 3.906 1.00 0.00 C ATOM 177 NE ARG A 14 -6.278 -12.321 3.133 1.00 0.00 N ATOM 178 CZ ARG A 14 -6.379 -13.544 3.586 1.00 0.00 C ATOM 179 NH1 ARG A 14 -5.794 -13.882 4.704 1.00 0.00 N ATOM 180 NH2 ARG A 14 -7.061 -14.432 2.917 1.00 0.00 N ATOM 0 H ARG A 14 -5.552 -9.172 -0.355 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.136 -7.631 1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.776 -10.035 1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.101 -10.506 1.589 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.594 -9.135 3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.147 -9.887 3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.453 -11.366 3.715 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.666 -11.426 4.979 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.717 -12.069 2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.256 -13.191 5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.875 -14.837 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.515 -14.173 2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.140 -15.386 3.270 1.00 0.00 H new ATOM 194 N GLU A 15 -3.031 -8.716 1.908 1.00 0.00 N ATOM 195 CA GLU A 15 -1.706 -8.465 2.549 1.00 0.00 C ATOM 196 C GLU A 15 -1.488 -6.965 2.775 1.00 0.00 C ATOM 197 O GLU A 15 -1.125 -6.539 3.854 1.00 0.00 O ATOM 198 CB GLU A 15 -0.677 -9.015 1.559 1.00 0.00 C ATOM 199 CG GLU A 15 0.600 -9.404 2.308 1.00 0.00 C ATOM 200 CD GLU A 15 1.141 -10.720 1.747 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.338 -11.593 1.459 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.349 -10.833 1.614 1.00 0.00 O ATOM 0 H GLU A 15 -3.029 -9.416 1.166 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.629 -8.940 3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.085 -9.882 1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.451 -8.266 0.800 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.348 -8.618 2.205 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.392 -9.509 3.373 1.00 0.00 H new ATOM 209 N CYS A 16 -1.701 -6.159 1.771 1.00 0.00 N ATOM 210 CA CYS A 16 -1.499 -4.691 1.943 1.00 0.00 C ATOM 211 C CYS A 16 -2.760 -4.044 2.522 1.00 0.00 C ATOM 212 O CYS A 16 -2.729 -2.933 3.014 1.00 0.00 O ATOM 213 CB CYS A 16 -1.212 -4.160 0.540 1.00 0.00 C ATOM 214 SG CYS A 16 0.573 -4.208 0.241 1.00 0.00 S ATOM 0 H CYS A 16 -2.005 -6.451 0.842 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.687 -4.466 2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.734 -4.762 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.582 -3.140 0.441 1.00 0.00 H new ATOM 219 N TYR A 17 -3.866 -4.736 2.484 1.00 0.00 N ATOM 220 CA TYR A 17 -5.122 -4.165 3.050 1.00 0.00 C ATOM 221 C TYR A 17 -5.013 -4.099 4.576 1.00 0.00 C ATOM 222 O TYR A 17 -5.215 -3.065 5.179 1.00 0.00 O ATOM 223 CB TYR A 17 -6.222 -5.138 2.626 1.00 0.00 C ATOM 224 CG TYR A 17 -7.533 -4.736 3.260 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.743 -4.945 4.628 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.541 -4.159 2.477 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.960 -4.577 5.213 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.758 -3.792 3.062 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.968 -4.001 4.430 1.00 0.00 C ATOM 230 OH TYR A 17 -11.168 -3.641 5.007 1.00 0.00 O ATOM 0 H TYR A 17 -3.955 -5.671 2.086 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.323 -3.153 2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.319 -5.141 1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.958 -6.152 2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.966 -5.390 5.232 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.379 -3.997 1.422 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.122 -4.737 6.269 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.535 -3.348 2.458 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.041 -2.837 5.552 1.00 0.00 H new ATOM 240 N ASP A 18 -4.681 -5.196 5.202 1.00 0.00 N ATOM 241 CA ASP A 18 -4.543 -5.199 6.686 1.00 0.00 C ATOM 242 C ASP A 18 -3.694 -4.003 7.147 1.00 0.00 C ATOM 243 O ASP A 18 -4.105 -3.255 8.011 1.00 0.00 O ATOM 244 CB ASP A 18 -3.853 -6.529 7.015 1.00 0.00 C ATOM 245 CG ASP A 18 -3.193 -6.447 8.394 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.915 -6.460 9.377 1.00 0.00 O ATOM 247 OD2 ASP A 18 -1.976 -6.376 8.443 1.00 0.00 O ATOM 0 H ASP A 18 -4.499 -6.091 4.748 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.503 -5.107 7.194 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.581 -7.340 6.998 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.104 -6.757 6.257 1.00 0.00 H new ATOM 252 N PRO A 19 -2.531 -3.857 6.556 1.00 0.00 N ATOM 253 CA PRO A 19 -1.628 -2.734 6.924 1.00 0.00 C ATOM 254 C PRO A 19 -2.204 -1.386 6.473 1.00 0.00 C ATOM 255 O PRO A 19 -2.443 -0.508 7.279 1.00 0.00 O ATOM 256 CB PRO A 19 -0.332 -3.057 6.181 1.00 0.00 C ATOM 257 CG PRO A 19 -0.748 -3.926 5.040 1.00 0.00 C ATOM 258 CD PRO A 19 -1.951 -4.703 5.505 1.00 0.00 C ATOM 0 HA PRO A 19 -1.487 -2.642 8.001 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.157 -2.149 5.828 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.378 -3.570 6.830 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.991 -3.325 4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.060 -4.599 4.751 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.657 -4.871 4.692 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.670 -5.683 5.890 1.00 0.00 H new ATOM 266 N CYS A 20 -2.431 -1.208 5.199 1.00 0.00 N ATOM 267 CA CYS A 20 -2.991 0.092 4.726 1.00 0.00 C ATOM 268 C CYS A 20 -4.298 0.386 5.466 1.00 0.00 C ATOM 269 O CYS A 20 -4.623 1.523 5.749 1.00 0.00 O ATOM 270 CB CYS A 20 -3.245 -0.094 3.227 1.00 0.00 C ATOM 271 SG CYS A 20 -3.921 1.439 2.535 1.00 0.00 S ATOM 0 H CYS A 20 -2.255 -1.900 4.470 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.317 0.928 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.317 -0.356 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.941 -0.917 3.064 1.00 0.00 H new ATOM 276 N PHE A 21 -5.042 -0.635 5.790 1.00 0.00 N ATOM 277 CA PHE A 21 -6.326 -0.428 6.520 1.00 0.00 C ATOM 278 C PHE A 21 -6.041 -0.056 7.979 1.00 0.00 C ATOM 279 O PHE A 21 -6.788 0.672 8.603 1.00 0.00 O ATOM 280 CB PHE A 21 -7.047 -1.775 6.429 1.00 0.00 C ATOM 281 CG PHE A 21 -8.443 -1.652 6.991 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.337 -0.715 6.458 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.845 -2.485 8.041 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.633 -0.612 6.978 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.139 -2.380 8.561 1.00 0.00 C ATOM 286 CZ PHE A 21 -11.034 -1.444 8.030 1.00 0.00 C ATOM 0 H PHE A 21 -4.816 -1.607 5.580 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.925 0.380 6.100 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.092 -2.104 5.391 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.490 -2.533 6.980 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.027 -0.073 5.647 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.156 -3.209 8.450 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.324 0.110 6.567 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.448 -3.022 9.373 1.00 0.00 H new ATOM 0 HZ PHE A 21 -12.033 -1.364 8.432 1.00 0.00 H new ATOM 296 N LYS A 22 -4.962 -0.550 8.524 1.00 0.00 N ATOM 297 CA LYS A 22 -4.619 -0.225 9.938 1.00 0.00 C ATOM 298 C LYS A 22 -3.754 1.038 9.997 1.00 0.00 C ATOM 299 O LYS A 22 -3.679 1.704 11.009 1.00 0.00 O ATOM 300 CB LYS A 22 -3.825 -1.431 10.438 1.00 0.00 C ATOM 301 CG LYS A 22 -4.118 -1.661 11.920 1.00 0.00 C ATOM 302 CD LYS A 22 -4.850 -2.991 12.089 1.00 0.00 C ATOM 303 CE LYS A 22 -4.328 -3.706 13.337 1.00 0.00 C ATOM 304 NZ LYS A 22 -5.175 -4.924 13.464 1.00 0.00 N ATOM 0 H LYS A 22 -4.302 -1.166 8.049 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.506 -0.035 10.543 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.091 -2.318 9.863 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.758 -1.263 10.290 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.189 -1.669 12.489 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.725 -0.846 12.313 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.923 -2.819 12.177 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.699 -3.616 11.209 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.275 -3.967 13.231 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.413 -3.072 14.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.878 -5.468 14.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.171 -4.645 13.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.069 -5.511 12.612 1.00 0.00 H new ATOM 318 N ALA A 23 -3.093 1.364 8.919 1.00 0.00 N ATOM 319 CA ALA A 23 -2.224 2.576 8.914 1.00 0.00 C ATOM 320 C ALA A 23 -3.025 3.817 8.506 1.00 0.00 C ATOM 321 O ALA A 23 -3.259 4.703 9.302 1.00 0.00 O ATOM 322 CB ALA A 23 -1.135 2.277 7.883 1.00 0.00 C ATOM 0 H ALA A 23 -3.117 0.844 8.042 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.810 2.785 9.900 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.452 3.124 7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.583 1.387 8.185 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.593 2.106 6.909 1.00 0.00 H new ATOM 328 N PHE A 24 -3.440 3.894 7.270 1.00 0.00 N ATOM 329 CA PHE A 24 -4.216 5.087 6.819 1.00 0.00 C ATOM 330 C PHE A 24 -5.692 4.936 7.191 1.00 0.00 C ATOM 331 O PHE A 24 -6.318 5.861 7.669 1.00 0.00 O ATOM 332 CB PHE A 24 -4.037 5.119 5.300 1.00 0.00 C ATOM 333 CG PHE A 24 -2.563 5.178 4.976 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.739 6.093 5.640 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.019 4.314 4.017 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.373 6.146 5.347 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.650 4.366 3.723 1.00 0.00 C ATOM 338 CZ PHE A 24 0.173 5.282 4.389 1.00 0.00 C ATOM 0 H PHE A 24 -3.276 3.185 6.555 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.871 6.008 7.289 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.486 4.233 4.850 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.549 5.984 4.879 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.158 6.759 6.380 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.655 3.608 3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.262 6.854 5.860 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.230 3.700 2.983 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.229 5.323 4.164 1.00 0.00 H new ATOM 348 N GLY A 25 -6.253 3.779 6.977 1.00 0.00 N ATOM 349 CA GLY A 25 -7.688 3.571 7.321 1.00 0.00 C ATOM 350 C GLY A 25 -8.432 3.034 6.098 1.00 0.00 C ATOM 351 O GLY A 25 -9.029 1.977 6.138 1.00 0.00 O ATOM 0 H GLY A 25 -5.780 2.968 6.579 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.776 2.870 8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.134 4.510 7.648 1.00 0.00 H new ATOM 355 N ARG A 26 -8.395 3.752 5.010 1.00 0.00 N ATOM 356 CA ARG A 26 -9.095 3.281 3.781 1.00 0.00 C ATOM 357 C ARG A 26 -8.201 2.308 3.012 1.00 0.00 C ATOM 358 O ARG A 26 -7.164 2.680 2.502 1.00 0.00 O ATOM 359 CB ARG A 26 -9.337 4.542 2.951 1.00 0.00 C ATOM 360 CG ARG A 26 -10.693 5.150 3.315 1.00 0.00 C ATOM 361 CD ARG A 26 -11.205 5.989 2.140 1.00 0.00 C ATOM 362 NE ARG A 26 -11.886 7.157 2.763 1.00 0.00 N ATOM 363 CZ ARG A 26 -12.091 8.244 2.066 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.712 8.304 0.818 1.00 0.00 N ATOM 365 NH2 ARG A 26 -12.680 9.270 2.617 1.00 0.00 N ATOM 0 H ARG A 26 -7.910 4.645 4.918 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.024 2.758 4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.543 5.266 3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.310 4.300 1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.407 4.361 3.551 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.598 5.771 4.206 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.385 6.308 1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.894 5.417 1.518 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.193 7.109 3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.255 7.502 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.873 9.153 0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.980 9.224 3.591 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.840 10.118 2.074 1.00 0.00 H new ATOM 379 N ALA A 27 -8.591 1.066 2.919 1.00 0.00 N ATOM 380 CA ALA A 27 -7.753 0.084 2.174 1.00 0.00 C ATOM 381 C ALA A 27 -7.892 0.320 0.667 1.00 0.00 C ATOM 382 O ALA A 27 -8.233 -0.571 -0.086 1.00 0.00 O ATOM 383 CB ALA A 27 -8.298 -1.291 2.565 1.00 0.00 C ATOM 0 H ALA A 27 -9.448 0.690 3.324 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.694 0.174 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.728 -2.067 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.207 -1.425 3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.347 -1.362 2.277 1.00 0.00 H new ATOM 389 N HIS A 28 -7.629 1.520 0.225 1.00 0.00 N ATOM 390 CA HIS A 28 -7.740 1.829 -1.227 1.00 0.00 C ATOM 391 C HIS A 28 -6.413 2.405 -1.732 1.00 0.00 C ATOM 392 O HIS A 28 -6.167 3.595 -1.659 1.00 0.00 O ATOM 393 CB HIS A 28 -8.864 2.865 -1.317 1.00 0.00 C ATOM 394 CG HIS A 28 -8.778 3.608 -2.621 1.00 0.00 C ATOM 395 ND1 HIS A 28 -8.913 4.984 -2.692 1.00 0.00 N ATOM 396 CD2 HIS A 28 -8.581 3.183 -3.912 1.00 0.00 C ATOM 397 CE1 HIS A 28 -8.797 5.337 -3.984 1.00 0.00 C ATOM 398 NE2 HIS A 28 -8.594 4.277 -4.772 1.00 0.00 N ATOM 0 H HIS A 28 -7.341 2.303 0.812 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.955 0.951 -1.837 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.832 2.371 -1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.791 3.565 -0.485 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -9.072 5.615 -1.907 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.438 2.156 -4.214 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.860 6.354 -4.342 1.00 0.00 H new ATOM 406 N GLY A 29 -5.553 1.565 -2.234 1.00 0.00 N ATOM 407 CA GLY A 29 -4.240 2.056 -2.733 1.00 0.00 C ATOM 408 C GLY A 29 -3.894 1.364 -4.051 1.00 0.00 C ATOM 409 O GLY A 29 -4.761 0.983 -4.813 1.00 0.00 O ATOM 0 H GLY A 29 -5.703 0.560 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.277 3.136 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.463 1.859 -1.994 1.00 0.00 H new ATOM 413 N LYS A 30 -2.629 1.202 -4.324 1.00 0.00 N ATOM 414 CA LYS A 30 -2.217 0.537 -5.595 1.00 0.00 C ATOM 415 C LYS A 30 -0.763 0.067 -5.501 1.00 0.00 C ATOM 416 O LYS A 30 -0.023 0.485 -4.637 1.00 0.00 O ATOM 417 CB LYS A 30 -2.358 1.617 -6.667 1.00 0.00 C ATOM 418 CG LYS A 30 -3.193 1.078 -7.830 1.00 0.00 C ATOM 419 CD LYS A 30 -2.638 1.614 -9.150 1.00 0.00 C ATOM 420 CE LYS A 30 -1.372 0.839 -9.521 1.00 0.00 C ATOM 421 NZ LYS A 30 -0.303 1.872 -9.609 1.00 0.00 N ATOM 0 H LYS A 30 -1.861 1.501 -3.723 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.822 -0.343 -5.815 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.832 2.503 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.374 1.921 -7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.173 -0.012 -7.831 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.234 1.378 -7.713 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.384 1.513 -9.939 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.413 2.677 -9.058 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.134 0.087 -8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.493 0.314 -10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.628 1.409 -9.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.417 2.415 -10.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.373 2.514 -8.794 1.00 0.00 H new ATOM 435 N CYS A 31 -0.347 -0.797 -6.386 1.00 0.00 N ATOM 436 CA CYS A 31 1.062 -1.283 -6.344 1.00 0.00 C ATOM 437 C CYS A 31 1.969 -0.325 -7.124 1.00 0.00 C ATOM 438 O CYS A 31 2.191 -0.492 -8.307 1.00 0.00 O ATOM 439 CB CYS A 31 1.027 -2.659 -7.012 1.00 0.00 C ATOM 440 SG CYS A 31 2.715 -3.192 -7.396 1.00 0.00 S ATOM 0 H CYS A 31 -0.920 -1.187 -7.135 1.00 0.00 H new ATOM 0 HA CYS A 31 1.454 -1.337 -5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.548 -3.382 -6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.432 -2.616 -7.924 1.00 0.00 H new ATOM 445 N MET A 32 2.489 0.679 -6.471 1.00 0.00 N ATOM 446 CA MET A 32 3.377 1.647 -7.178 1.00 0.00 C ATOM 447 C MET A 32 4.836 1.185 -7.106 1.00 0.00 C ATOM 448 O MET A 32 5.361 0.912 -6.044 1.00 0.00 O ATOM 449 CB MET A 32 3.195 2.969 -6.434 1.00 0.00 C ATOM 450 CG MET A 32 2.105 3.794 -7.120 1.00 0.00 C ATOM 451 SD MET A 32 2.872 5.091 -8.122 1.00 0.00 S ATOM 452 CE MET A 32 1.554 6.316 -7.945 1.00 0.00 C ATOM 0 H MET A 32 2.338 0.871 -5.481 1.00 0.00 H new ATOM 0 HA MET A 32 3.127 1.736 -8.235 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.923 2.780 -5.395 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.133 3.524 -6.422 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.488 3.151 -7.748 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.446 4.238 -6.374 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.820 7.219 -8.495 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.624 5.910 -8.342 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.422 6.559 -6.891 1.00 0.00 H new ATOM 462 N ASN A 33 5.494 1.098 -8.231 1.00 0.00 N ATOM 463 CA ASN A 33 6.918 0.654 -8.236 1.00 0.00 C ATOM 464 C ASN A 33 7.062 -0.661 -7.467 1.00 0.00 C ATOM 465 O ASN A 33 7.971 -0.837 -6.681 1.00 0.00 O ATOM 466 CB ASN A 33 7.689 1.778 -7.541 1.00 0.00 C ATOM 467 CG ASN A 33 9.173 1.410 -7.462 1.00 0.00 C ATOM 468 OD1 ASN A 33 9.629 0.889 -6.463 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.950 1.659 -8.480 1.00 0.00 N ATOM 0 H ASN A 33 5.106 1.316 -9.149 1.00 0.00 H new ATOM 0 HA ASN A 33 7.292 0.473 -9.244 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.564 2.712 -8.090 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.290 1.941 -6.540 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.940 1.416 -8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.568 2.096 -9.318 1.00 0.00 H new ATOM 476 N ASN A 34 6.167 -1.584 -7.691 1.00 0.00 N ATOM 477 CA ASN A 34 6.239 -2.893 -6.978 1.00 0.00 C ATOM 478 C ASN A 34 5.983 -2.690 -5.483 1.00 0.00 C ATOM 479 O ASN A 34 6.170 -3.585 -4.682 1.00 0.00 O ATOM 480 CB ASN A 34 7.659 -3.411 -7.222 1.00 0.00 C ATOM 481 CG ASN A 34 8.034 -3.200 -8.689 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.004 -2.534 -8.990 1.00 0.00 O ATOM 483 ND2 ASN A 34 7.300 -3.742 -9.621 1.00 0.00 N ATOM 0 H ASN A 34 5.386 -1.488 -8.340 1.00 0.00 H new ATOM 0 HA ASN A 34 5.490 -3.600 -7.336 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.364 -2.888 -6.576 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.720 -4.469 -6.969 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.541 -3.607 -10.603 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.485 -4.301 -9.368 1.00 0.00 H new ATOM 490 N LYS A 35 5.545 -1.522 -5.103 1.00 0.00 N ATOM 491 CA LYS A 35 5.265 -1.261 -3.663 1.00 0.00 C ATOM 492 C LYS A 35 3.786 -0.913 -3.485 1.00 0.00 C ATOM 493 O LYS A 35 3.107 -0.568 -4.428 1.00 0.00 O ATOM 494 CB LYS A 35 6.149 -0.067 -3.289 1.00 0.00 C ATOM 495 CG LYS A 35 7.593 -0.333 -3.725 1.00 0.00 C ATOM 496 CD LYS A 35 8.364 -0.996 -2.581 1.00 0.00 C ATOM 497 CE LYS A 35 8.150 -2.513 -2.629 1.00 0.00 C ATOM 498 NZ LYS A 35 9.434 -3.110 -2.158 1.00 0.00 N ATOM 0 H LYS A 35 5.369 -0.736 -5.728 1.00 0.00 H new ATOM 0 HA LYS A 35 5.475 -2.126 -3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.776 0.838 -3.769 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.110 0.103 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.605 -0.976 -4.605 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.076 0.602 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.426 -0.766 -2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.025 -0.601 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.320 -2.813 -1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.910 -2.844 -3.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.358 -4.147 -2.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.206 -2.815 -2.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.634 -2.785 -1.191 1.00 0.00 H new ATOM 512 N CYS A 36 3.279 -1.003 -2.288 1.00 0.00 N ATOM 513 CA CYS A 36 1.840 -0.676 -2.069 1.00 0.00 C ATOM 514 C CYS A 36 1.671 0.821 -1.788 1.00 0.00 C ATOM 515 O CYS A 36 2.244 1.360 -0.861 1.00 0.00 O ATOM 516 CB CYS A 36 1.422 -1.516 -0.863 1.00 0.00 C ATOM 517 SG CYS A 36 0.820 -3.122 -1.443 1.00 0.00 S ATOM 0 H CYS A 36 3.794 -1.287 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 36 1.226 -0.896 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.267 -1.652 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.643 -1.003 -0.299 1.00 0.00 H new ATOM 522 N ARG A 37 0.891 1.494 -2.592 1.00 0.00 N ATOM 523 CA ARG A 37 0.680 2.957 -2.395 1.00 0.00 C ATOM 524 C ARG A 37 -0.797 3.243 -2.101 1.00 0.00 C ATOM 525 O ARG A 37 -1.658 2.991 -2.920 1.00 0.00 O ATOM 526 CB ARG A 37 1.080 3.584 -3.731 1.00 0.00 C ATOM 527 CG ARG A 37 2.354 4.413 -3.559 1.00 0.00 C ATOM 528 CD ARG A 37 3.407 3.599 -2.803 1.00 0.00 C ATOM 529 NE ARG A 37 4.712 4.107 -3.315 1.00 0.00 N ATOM 530 CZ ARG A 37 5.782 4.070 -2.564 1.00 0.00 C ATOM 531 NH1 ARG A 37 5.733 3.560 -1.364 1.00 0.00 N ATOM 532 NH2 ARG A 37 6.908 4.541 -3.022 1.00 0.00 N ATOM 0 H ARG A 37 0.388 1.090 -3.382 1.00 0.00 H new ATOM 0 HA ARG A 37 1.256 3.352 -1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.242 2.804 -4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.273 4.215 -4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.741 4.708 -4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.131 5.330 -3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.321 3.742 -1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.295 2.532 -2.993 1.00 0.00 H new ATOM 0 HE ARG A 37 4.771 4.487 -4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.855 3.186 -1.004 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.573 3.535 -0.786 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.951 4.936 -3.962 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.746 4.515 -2.441 1.00 0.00 H new ATOM 546 N CYS A 38 -1.101 3.773 -0.948 1.00 0.00 N ATOM 547 CA CYS A 38 -2.527 4.073 -0.626 1.00 0.00 C ATOM 548 C CYS A 38 -2.793 5.574 -0.780 1.00 0.00 C ATOM 549 O CYS A 38 -2.015 6.397 -0.346 1.00 0.00 O ATOM 550 CB CYS A 38 -2.709 3.635 0.831 1.00 0.00 C ATOM 551 SG CYS A 38 -2.760 1.826 0.924 1.00 0.00 S ATOM 0 H CYS A 38 -0.429 4.010 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.221 3.557 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.890 4.017 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.630 4.056 1.235 1.00 0.00 H new ATOM 556 N TYR A 39 -3.881 5.946 -1.399 1.00 0.00 N ATOM 557 CA TYR A 39 -4.161 7.402 -1.570 1.00 0.00 C ATOM 558 C TYR A 39 -5.620 7.724 -1.242 1.00 0.00 C ATOM 559 O TYR A 39 -6.500 6.900 -1.389 1.00 0.00 O ATOM 560 CB TYR A 39 -3.860 7.700 -3.041 1.00 0.00 C ATOM 561 CG TYR A 39 -4.587 6.713 -3.925 1.00 0.00 C ATOM 562 CD1 TYR A 39 -4.038 5.447 -4.165 1.00 0.00 C ATOM 563 CD2 TYR A 39 -5.809 7.069 -4.510 1.00 0.00 C ATOM 564 CE1 TYR A 39 -4.713 4.537 -4.990 1.00 0.00 C ATOM 565 CE2 TYR A 39 -6.483 6.158 -5.334 1.00 0.00 C ATOM 566 CZ TYR A 39 -5.935 4.892 -5.574 1.00 0.00 C ATOM 567 OH TYR A 39 -6.600 3.995 -6.388 1.00 0.00 O ATOM 0 H TYR A 39 -4.580 5.315 -1.789 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.555 8.009 -0.897 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.168 8.716 -3.286 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.787 7.641 -3.221 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.096 5.172 -3.715 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.232 8.046 -4.326 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.290 3.561 -5.175 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.426 6.432 -5.784 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.502 3.842 -6.038 1.00 0.00 H new ATOM 577 N THR A 40 -5.878 8.924 -0.798 1.00 0.00 N ATOM 578 CA THR A 40 -7.276 9.313 -0.458 1.00 0.00 C ATOM 579 C THR A 40 -7.606 10.678 -1.068 1.00 0.00 C ATOM 580 O THR A 40 -8.103 11.524 -0.342 1.00 0.00 O ATOM 581 CB THR A 40 -7.305 9.388 1.068 1.00 0.00 C ATOM 582 OG1 THR A 40 -6.542 10.507 1.500 1.00 0.00 O ATOM 583 CG2 THR A 40 -6.713 8.105 1.656 1.00 0.00 C ATOM 584 OXT THR A 40 -7.352 10.855 -2.247 1.00 0.00 O ATOM 0 H THR A 40 -5.179 9.653 -0.656 1.00 0.00 H new ATOM 0 HA THR A 40 -8.009 8.605 -0.846 1.00 0.00 H new ATOM 0 HB THR A 40 -8.335 9.498 1.407 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.013 11.334 1.267 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.734 8.160 2.744 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.300 7.248 1.324 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.683 7.992 1.319 1.00 0.00 H new