USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 34 HIS : no HE2:sc= -5.69! C(o=-14!,f=-17!) USER MOD Set 1.2: A 37 ASN : amide:sc= -4.51! C(o=-14!,f=-10!) USER MOD Set 1.3: A 40 GLN : amide:sc= -4.25! C(o=-14!,f=-15!) USER MOD Set 2.1: A 13 MET CE :methyl 172:sc= -2.39 (180deg=-2.83!) USER MOD Set 2.2: A 27 ASN : amide:sc= -2.16 K(o=-4.6,f=-7.3!) USER MOD Set 3.1: A 9 THR OG1 : rot 180:sc= 0.0146 USER MOD Set 3.2: A 36 TYR OH : rot 157:sc= 0.0201 USER MOD Single : A 15 HIS : no HD1:sc= -0.123 K(o=-0.12,f=-1) USER MOD Single : A 19 MET CE :methyl -130:sc= -4.51 (180deg=-9.09!) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0312 K(o=-0.031,f=-1.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 95:sc= 1.24 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.413 6.434 -1.724 1.00 0.00 N ATOM 84 CA THR A 9 -4.782 5.174 -1.090 1.00 0.00 C ATOM 85 C THR A 9 -5.564 4.285 -2.050 1.00 0.00 C ATOM 86 O THR A 9 -5.036 3.303 -2.571 1.00 0.00 O ATOM 87 CB THR A 9 -5.625 5.409 0.177 1.00 0.00 C ATOM 88 OG1 THR A 9 -4.807 5.962 1.214 1.00 0.00 O ATOM 89 CG2 THR A 9 -6.254 4.110 0.657 1.00 0.00 C ATOM 0 HA THR A 9 -3.854 4.675 -0.812 1.00 0.00 H new ATOM 0 HB THR A 9 -6.422 6.111 -0.068 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.351 6.110 2.016 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.845 4.301 1.553 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.899 3.708 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.469 3.389 0.886 1.00 0.00 H new ATOM 97 N ALA A 10 -6.826 4.635 -2.279 1.00 0.00 N ATOM 98 CA ALA A 10 -7.680 3.869 -3.178 1.00 0.00 C ATOM 99 C ALA A 10 -6.932 3.486 -4.451 1.00 0.00 C ATOM 100 O ALA A 10 -7.089 2.379 -4.965 1.00 0.00 O ATOM 101 CB ALA A 10 -8.933 4.662 -3.518 1.00 0.00 C ATOM 0 H ALA A 10 -7.279 5.444 -1.854 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.972 2.951 -2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.562 4.078 -4.190 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.484 4.881 -2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.652 5.596 -4.004 1.00 0.00 H new ATOM 107 N ALA A 11 -6.120 4.409 -4.956 1.00 0.00 N ATOM 108 CA ALA A 11 -5.348 4.167 -6.168 1.00 0.00 C ATOM 109 C ALA A 11 -4.468 2.930 -6.020 1.00 0.00 C ATOM 110 O ALA A 11 -4.438 2.068 -6.899 1.00 0.00 O ATOM 111 CB ALA A 11 -4.499 5.384 -6.506 1.00 0.00 C ATOM 0 H ALA A 11 -5.980 5.332 -4.544 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.047 3.988 -6.985 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.928 5.189 -7.414 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.146 6.247 -6.663 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.814 5.590 -5.683 1.00 0.00 H new ATOM 117 N LEU A 12 -3.751 2.850 -4.904 1.00 0.00 N ATOM 118 CA LEU A 12 -2.869 1.718 -4.641 1.00 0.00 C ATOM 119 C LEU A 12 -3.672 0.477 -4.266 1.00 0.00 C ATOM 120 O LEU A 12 -3.426 -0.613 -4.783 1.00 0.00 O ATOM 121 CB LEU A 12 -1.887 2.062 -3.520 1.00 0.00 C ATOM 122 CG LEU A 12 -0.761 3.030 -3.888 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.264 2.343 -4.778 1.00 0.00 C ATOM 124 CD2 LEU A 12 -1.323 4.266 -4.574 1.00 0.00 C ATOM 0 H LEU A 12 -3.763 3.555 -4.167 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.311 1.505 -5.553 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.449 2.489 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.440 1.136 -3.159 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.263 3.344 -2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.057 3.047 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.690 1.489 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.220 2.000 -5.692 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.508 4.943 -4.828 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.847 3.971 -5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.018 4.771 -3.903 1.00 0.00 H new ATOM 136 N MET A 13 -4.634 0.651 -3.366 1.00 0.00 N ATOM 137 CA MET A 13 -5.476 -0.455 -2.925 1.00 0.00 C ATOM 138 C MET A 13 -6.048 -1.213 -4.119 1.00 0.00 C ATOM 139 O MET A 13 -6.168 -2.437 -4.089 1.00 0.00 O ATOM 140 CB MET A 13 -6.614 0.062 -2.042 1.00 0.00 C ATOM 141 CG MET A 13 -6.134 0.803 -0.804 1.00 0.00 C ATOM 142 SD MET A 13 -7.362 0.819 0.515 1.00 0.00 S ATOM 143 CE MET A 13 -6.739 -0.485 1.574 1.00 0.00 C ATOM 0 H MET A 13 -4.850 1.547 -2.928 1.00 0.00 H new ATOM 0 HA MET A 13 -4.858 -1.140 -2.345 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.247 0.726 -2.631 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.235 -0.779 -1.734 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.219 0.337 -0.438 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.883 1.829 -1.074 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.308 -0.502 2.503 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.841 -1.445 1.068 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.688 -0.302 1.796 1.00 0.00 H new ATOM 153 N ALA A 14 -6.400 -0.477 -5.168 1.00 0.00 N ATOM 154 CA ALA A 14 -6.957 -1.080 -6.372 1.00 0.00 C ATOM 155 C ALA A 14 -5.952 -2.019 -7.032 1.00 0.00 C ATOM 156 O ALA A 14 -6.235 -3.199 -7.242 1.00 0.00 O ATOM 157 CB ALA A 14 -7.394 0.000 -7.350 1.00 0.00 C ATOM 0 H ALA A 14 -6.309 0.538 -5.208 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.829 -1.668 -6.084 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.808 -0.465 -8.245 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.153 0.628 -6.883 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.535 0.612 -7.624 1.00 0.00 H new ATOM 163 N HIS A 15 -4.778 -1.488 -7.356 1.00 0.00 N ATOM 164 CA HIS A 15 -3.731 -2.279 -7.992 1.00 0.00 C ATOM 165 C HIS A 15 -3.725 -3.706 -7.454 1.00 0.00 C ATOM 166 O HIS A 15 -3.461 -4.658 -8.191 1.00 0.00 O ATOM 167 CB HIS A 15 -2.364 -1.631 -7.766 1.00 0.00 C ATOM 168 CG HIS A 15 -2.095 -0.469 -8.673 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.832 -0.215 -9.810 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.163 0.510 -8.604 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.364 0.869 -10.402 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.352 1.329 -9.690 1.00 0.00 N ATOM 0 H HIS A 15 -4.528 -0.513 -7.189 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.936 -2.314 -9.062 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.296 -1.297 -6.731 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.587 -2.382 -7.910 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.411 0.626 -7.838 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.745 1.305 -11.314 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.800 2.158 -9.911 1.00 0.00 H new ATOM 181 N LEU A 16 -4.017 -3.849 -6.166 1.00 0.00 N ATOM 182 CA LEU A 16 -4.045 -5.160 -5.529 1.00 0.00 C ATOM 183 C LEU A 16 -5.271 -5.954 -5.970 1.00 0.00 C ATOM 184 O LEU A 16 -5.152 -7.078 -6.460 1.00 0.00 O ATOM 185 CB LEU A 16 -4.043 -5.010 -4.006 1.00 0.00 C ATOM 186 CG LEU A 16 -2.726 -4.550 -3.380 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.592 -5.481 -3.778 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.412 -3.118 -3.788 1.00 0.00 C ATOM 0 H LEU A 16 -4.238 -3.073 -5.542 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.152 -5.704 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.822 -4.299 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.316 -5.969 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.831 -4.582 -2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.663 -5.138 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.813 -6.491 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.486 -5.482 -4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.471 -2.808 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.327 -3.059 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.213 -2.460 -3.451 1.00 0.00 H new ATOM 200 N PHE A 17 -6.448 -5.362 -5.795 1.00 0.00 N ATOM 201 CA PHE A 17 -7.695 -6.014 -6.177 1.00 0.00 C ATOM 202 C PHE A 17 -7.663 -6.433 -7.644 1.00 0.00 C ATOM 203 O PHE A 17 -8.186 -7.485 -8.010 1.00 0.00 O ATOM 204 CB PHE A 17 -8.880 -5.079 -5.928 1.00 0.00 C ATOM 205 CG PHE A 17 -9.443 -5.181 -4.539 1.00 0.00 C ATOM 206 CD1 PHE A 17 -10.341 -6.186 -4.214 1.00 0.00 C ATOM 207 CD2 PHE A 17 -9.076 -4.273 -3.559 1.00 0.00 C ATOM 208 CE1 PHE A 17 -10.860 -6.283 -2.937 1.00 0.00 C ATOM 209 CE2 PHE A 17 -9.592 -4.366 -2.281 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.486 -5.371 -1.969 1.00 0.00 C ATOM 0 H PHE A 17 -6.564 -4.433 -5.391 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.811 -6.908 -5.565 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.566 -4.051 -6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.667 -5.304 -6.648 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.638 -6.901 -4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.379 -3.483 -3.797 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.558 -7.071 -2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.296 -3.653 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.892 -5.444 -0.971 1.00 0.00 H new ATOM 220 N GLU A 18 -7.046 -5.601 -8.478 1.00 0.00 N ATOM 221 CA GLU A 18 -6.948 -5.885 -9.904 1.00 0.00 C ATOM 222 C GLU A 18 -5.869 -6.930 -10.178 1.00 0.00 C ATOM 223 O GLU A 18 -6.003 -7.752 -11.083 1.00 0.00 O ATOM 224 CB GLU A 18 -6.641 -4.604 -10.682 1.00 0.00 C ATOM 225 CG GLU A 18 -5.294 -3.991 -10.338 1.00 0.00 C ATOM 226 CD GLU A 18 -5.029 -2.703 -11.094 1.00 0.00 C ATOM 227 OE1 GLU A 18 -5.594 -1.660 -10.705 1.00 0.00 O ATOM 228 OE2 GLU A 18 -4.255 -2.739 -12.073 1.00 0.00 O ATOM 0 H GLU A 18 -6.607 -4.726 -8.190 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.907 -6.282 -10.236 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.670 -4.822 -11.750 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.425 -3.872 -10.485 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.251 -3.794 -9.267 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.505 -4.708 -10.562 1.00 0.00 H new ATOM 235 N MET A 19 -4.800 -6.889 -9.389 1.00 0.00 N ATOM 236 CA MET A 19 -3.699 -7.831 -9.546 1.00 0.00 C ATOM 237 C MET A 19 -4.115 -9.232 -9.108 1.00 0.00 C ATOM 238 O MET A 19 -4.236 -10.139 -9.930 1.00 0.00 O ATOM 239 CB MET A 19 -2.486 -7.371 -8.735 1.00 0.00 C ATOM 240 CG MET A 19 -1.544 -6.466 -9.511 1.00 0.00 C ATOM 241 SD MET A 19 0.056 -6.270 -8.702 1.00 0.00 S ATOM 242 CE MET A 19 -0.428 -5.438 -7.192 1.00 0.00 C ATOM 0 H MET A 19 -4.673 -6.214 -8.635 1.00 0.00 H new ATOM 0 HA MET A 19 -3.430 -7.864 -10.602 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.832 -6.844 -7.846 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.935 -8.247 -8.392 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.394 -6.876 -10.510 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.007 -5.487 -9.634 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.198 -4.558 -7.045 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.472 -5.133 -7.263 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.305 -6.116 -6.348 1.00 0.00 H new ATOM 252 N GLY A 20 -4.334 -9.400 -7.807 1.00 0.00 N ATOM 253 CA GLY A 20 -4.735 -10.693 -7.284 1.00 0.00 C ATOM 254 C GLY A 20 -4.673 -10.750 -5.770 1.00 0.00 C ATOM 255 O GLY A 20 -4.265 -11.760 -5.196 1.00 0.00 O ATOM 0 H GLY A 20 -4.241 -8.664 -7.107 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.751 -10.915 -7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.089 -11.466 -7.701 1.00 0.00 H new ATOM 259 N PHE A 21 -5.078 -9.663 -5.122 1.00 0.00 N ATOM 260 CA PHE A 21 -5.065 -9.593 -3.665 1.00 0.00 C ATOM 261 C PHE A 21 -6.283 -8.834 -3.147 1.00 0.00 C ATOM 262 O PHE A 21 -6.350 -7.608 -3.242 1.00 0.00 O ATOM 263 CB PHE A 21 -3.782 -8.915 -3.178 1.00 0.00 C ATOM 264 CG PHE A 21 -2.529 -9.599 -3.646 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.109 -10.781 -3.059 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.770 -9.058 -4.671 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.956 -11.413 -3.487 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.617 -9.685 -5.103 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.209 -10.863 -4.510 1.00 0.00 C ATOM 0 H PHE A 21 -5.419 -8.819 -5.582 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.100 -10.611 -3.276 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.773 -7.881 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.786 -8.887 -2.088 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.689 -11.214 -2.257 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.083 -8.136 -5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.640 -12.335 -3.022 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.035 -9.254 -5.904 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.693 -11.354 -4.846 1.00 0.00 H new ATOM 279 N CYS A 22 -7.242 -9.571 -2.599 1.00 0.00 N ATOM 280 CA CYS A 22 -8.459 -8.969 -2.065 1.00 0.00 C ATOM 281 C CYS A 22 -8.192 -8.303 -0.719 1.00 0.00 C ATOM 282 O CYS A 22 -8.800 -7.286 -0.387 1.00 0.00 O ATOM 283 CB CYS A 22 -9.553 -10.026 -1.917 1.00 0.00 C ATOM 284 SG CYS A 22 -10.167 -10.680 -3.488 1.00 0.00 S ATOM 0 H CYS A 22 -7.201 -10.586 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.795 -8.205 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.167 -10.851 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.388 -9.594 -1.365 1.00 0.00 H new ATOM 0 HG CYS A 22 -11.087 -11.569 -3.258 1.00 0.00 H new ATOM 290 N ASP A 23 -7.280 -8.886 0.052 1.00 0.00 N ATOM 291 CA ASP A 23 -6.932 -8.350 1.363 1.00 0.00 C ATOM 292 C ASP A 23 -6.997 -6.826 1.361 1.00 0.00 C ATOM 293 O ASP A 23 -6.125 -6.158 0.805 1.00 0.00 O ATOM 294 CB ASP A 23 -5.533 -8.813 1.772 1.00 0.00 C ATOM 295 CG ASP A 23 -5.322 -10.296 1.535 1.00 0.00 C ATOM 296 OD1 ASP A 23 -5.125 -10.687 0.366 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.354 -11.064 2.519 1.00 0.00 O ATOM 0 H ASP A 23 -6.769 -9.729 -0.208 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.656 -8.726 2.086 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.788 -8.249 1.211 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.374 -8.590 2.827 1.00 0.00 H new ATOM 302 N ARG A 24 -8.036 -6.282 1.987 1.00 0.00 N ATOM 303 CA ARG A 24 -8.216 -4.837 2.055 1.00 0.00 C ATOM 304 C ARG A 24 -7.418 -4.245 3.213 1.00 0.00 C ATOM 305 O ARG A 24 -6.420 -3.556 3.003 1.00 0.00 O ATOM 306 CB ARG A 24 -9.698 -4.493 2.215 1.00 0.00 C ATOM 307 CG ARG A 24 -9.980 -3.000 2.208 1.00 0.00 C ATOM 308 CD ARG A 24 -10.163 -2.474 0.792 1.00 0.00 C ATOM 309 NE ARG A 24 -10.977 -1.262 0.760 1.00 0.00 N ATOM 310 CZ ARG A 24 -12.269 -1.236 1.067 1.00 0.00 C ATOM 311 NH1 ARG A 24 -12.890 -2.350 1.429 1.00 0.00 N ATOM 312 NH2 ARG A 24 -12.942 -0.093 1.014 1.00 0.00 N ATOM 0 H ARG A 24 -8.766 -6.820 2.454 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.849 -4.406 1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.261 -4.964 1.409 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.062 -4.919 3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.877 -2.795 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.158 -2.471 2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.187 -2.267 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.632 -3.242 0.178 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.529 -0.387 0.487 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.376 -3.230 1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.882 -2.327 1.664 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.467 0.766 0.737 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.934 -0.074 1.250 1.00 0.00 H new ATOM 326 N GLN A 25 -7.866 -4.518 4.435 1.00 0.00 N ATOM 327 CA GLN A 25 -7.194 -4.010 5.625 1.00 0.00 C ATOM 328 C GLN A 25 -5.682 -4.174 5.509 1.00 0.00 C ATOM 329 O GLN A 25 -4.925 -3.232 5.745 1.00 0.00 O ATOM 330 CB GLN A 25 -7.703 -4.736 6.872 1.00 0.00 C ATOM 331 CG GLN A 25 -7.482 -6.239 6.833 1.00 0.00 C ATOM 332 CD GLN A 25 -8.290 -6.975 7.884 1.00 0.00 C ATOM 333 OE1 GLN A 25 -9.218 -6.418 8.473 1.00 0.00 O ATOM 334 NE2 GLN A 25 -7.943 -8.233 8.125 1.00 0.00 N ATOM 0 H GLN A 25 -8.690 -5.087 4.626 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.420 -2.947 5.713 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.204 -4.326 7.750 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.768 -4.537 6.989 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.748 -6.616 5.846 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.423 -6.451 6.980 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.168 -8.655 7.614 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.452 -8.778 8.821 1.00 0.00 H new ATOM 343 N LEU A 26 -5.249 -5.376 5.143 1.00 0.00 N ATOM 344 CA LEU A 26 -3.826 -5.664 4.996 1.00 0.00 C ATOM 345 C LEU A 26 -3.132 -4.575 4.183 1.00 0.00 C ATOM 346 O LEU A 26 -2.161 -3.972 4.638 1.00 0.00 O ATOM 347 CB LEU A 26 -3.628 -7.023 4.323 1.00 0.00 C ATOM 348 CG LEU A 26 -2.180 -7.479 4.143 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.507 -7.665 5.494 1.00 0.00 C ATOM 350 CD2 LEU A 26 -2.122 -8.766 3.334 1.00 0.00 C ATOM 0 H LEU A 26 -5.862 -6.166 4.943 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.380 -5.690 5.990 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.155 -7.776 4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.103 -6.993 3.342 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.641 -6.706 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.477 -7.990 5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.515 -6.720 6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.046 -8.419 6.068 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.083 -9.075 3.216 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.677 -9.548 3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.564 -8.599 2.352 1.00 0.00 H new ATOM 362 N ASN A 27 -3.638 -4.329 2.979 1.00 0.00 N ATOM 363 CA ASN A 27 -3.067 -3.312 2.104 1.00 0.00 C ATOM 364 C ASN A 27 -2.555 -2.124 2.912 1.00 0.00 C ATOM 365 O ASN A 27 -1.347 -1.931 3.057 1.00 0.00 O ATOM 366 CB ASN A 27 -4.109 -2.841 1.087 1.00 0.00 C ATOM 367 CG ASN A 27 -4.579 -3.961 0.180 1.00 0.00 C ATOM 368 OD1 ASN A 27 -4.037 -5.066 0.207 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.593 -3.680 -0.631 1.00 0.00 N ATOM 0 H ASN A 27 -4.442 -4.820 2.587 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.225 -3.756 1.573 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.965 -2.422 1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.685 -2.040 0.481 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.952 -4.394 -1.265 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.012 -2.750 -0.620 1.00 0.00 H new ATOM 376 N LEU A 28 -3.481 -1.330 3.438 1.00 0.00 N ATOM 377 CA LEU A 28 -3.125 -0.160 4.233 1.00 0.00 C ATOM 378 C LEU A 28 -1.886 -0.434 5.080 1.00 0.00 C ATOM 379 O LEU A 28 -0.837 0.177 4.880 1.00 0.00 O ATOM 380 CB LEU A 28 -4.293 0.245 5.133 1.00 0.00 C ATOM 381 CG LEU A 28 -5.404 1.057 4.466 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.481 1.419 5.476 1.00 0.00 C ATOM 383 CD2 LEU A 28 -4.834 2.310 3.819 1.00 0.00 C ATOM 0 H LEU A 28 -4.485 -1.475 3.328 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.901 0.659 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.733 -0.660 5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.898 0.824 5.968 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.857 0.444 3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.263 1.997 4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.911 0.508 5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.043 2.013 6.278 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.639 2.875 3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.354 2.926 4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.100 2.028 3.064 1.00 0.00 H new ATOM 395 N ARG A 29 -2.016 -1.359 6.027 1.00 0.00 N ATOM 396 CA ARG A 29 -0.908 -1.715 6.904 1.00 0.00 C ATOM 397 C ARG A 29 0.408 -1.748 6.132 1.00 0.00 C ATOM 398 O ARG A 29 1.442 -1.299 6.627 1.00 0.00 O ATOM 399 CB ARG A 29 -1.163 -3.075 7.556 1.00 0.00 C ATOM 400 CG ARG A 29 -0.280 -3.347 8.763 1.00 0.00 C ATOM 401 CD ARG A 29 -0.166 -4.837 9.046 1.00 0.00 C ATOM 402 NE ARG A 29 -1.239 -5.312 9.916 1.00 0.00 N ATOM 403 CZ ARG A 29 -1.142 -6.395 10.678 1.00 0.00 C ATOM 404 NH1 ARG A 29 -0.027 -7.112 10.678 1.00 0.00 N ATOM 405 NH2 ARG A 29 -2.163 -6.764 11.442 1.00 0.00 N ATOM 0 H ARG A 29 -2.878 -1.875 6.206 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.834 -0.955 7.681 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.208 -3.132 7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.004 -3.859 6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.713 -2.932 8.590 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.690 -2.840 9.637 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.191 -5.388 8.106 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.797 -5.045 9.512 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.111 -4.783 9.939 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.759 -6.832 10.092 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.045 -7.943 11.264 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.023 -6.215 11.444 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.088 -7.596 12.027 1.00 0.00 H new ATOM 419 N LEU A 30 0.361 -2.282 4.916 1.00 0.00 N ATOM 420 CA LEU A 30 1.549 -2.374 4.075 1.00 0.00 C ATOM 421 C LEU A 30 1.899 -1.015 3.476 1.00 0.00 C ATOM 422 O LEU A 30 3.038 -0.557 3.572 1.00 0.00 O ATOM 423 CB LEU A 30 1.330 -3.395 2.958 1.00 0.00 C ATOM 424 CG LEU A 30 1.337 -4.865 3.382 1.00 0.00 C ATOM 425 CD1 LEU A 30 0.963 -5.760 2.210 1.00 0.00 C ATOM 426 CD2 LEU A 30 2.699 -5.253 3.938 1.00 0.00 C ATOM 0 H LEU A 30 -0.487 -2.658 4.491 1.00 0.00 H new ATOM 0 HA LEU A 30 2.381 -2.701 4.699 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.375 -3.180 2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.104 -3.251 2.204 1.00 0.00 H new ATOM 0 HG LEU A 30 0.594 -5.000 4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.973 -6.802 2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.034 -5.499 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.682 -5.622 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.686 -6.302 4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.461 -5.102 3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.928 -4.634 4.805 1.00 0.00 H new ATOM 438 N LEU A 31 0.911 -0.375 2.860 1.00 0.00 N ATOM 439 CA LEU A 31 1.113 0.933 2.246 1.00 0.00 C ATOM 440 C LEU A 31 1.789 1.893 3.220 1.00 0.00 C ATOM 441 O LEU A 31 2.813 2.499 2.903 1.00 0.00 O ATOM 442 CB LEU A 31 -0.225 1.514 1.785 1.00 0.00 C ATOM 443 CG LEU A 31 -1.075 0.613 0.889 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.443 1.233 0.652 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.368 0.356 -0.433 1.00 0.00 C ATOM 0 H LEU A 31 -0.037 -0.740 2.772 1.00 0.00 H new ATOM 0 HA LEU A 31 1.764 0.805 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.810 1.771 2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.030 2.444 1.251 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.215 -0.342 1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.034 0.577 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.953 1.365 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.324 2.202 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.988 -0.287 -1.058 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.197 1.303 -0.944 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.588 -0.133 -0.245 1.00 0.00 H new ATOM 457 N LYS A 32 1.211 2.025 4.409 1.00 0.00 N ATOM 458 CA LYS A 32 1.758 2.908 5.432 1.00 0.00 C ATOM 459 C LYS A 32 3.131 2.427 5.889 1.00 0.00 C ATOM 460 O LYS A 32 3.810 3.099 6.666 1.00 0.00 O ATOM 461 CB LYS A 32 0.808 2.985 6.630 1.00 0.00 C ATOM 462 CG LYS A 32 -0.475 3.745 6.342 1.00 0.00 C ATOM 463 CD LYS A 32 -1.191 4.137 7.623 1.00 0.00 C ATOM 464 CE LYS A 32 -2.138 5.305 7.398 1.00 0.00 C ATOM 465 NZ LYS A 32 -1.418 6.609 7.387 1.00 0.00 N ATOM 0 H LYS A 32 0.363 1.531 4.688 1.00 0.00 H new ATOM 0 HA LYS A 32 1.867 3.902 4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.557 1.974 6.949 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.324 3.463 7.462 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.247 4.640 5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.134 3.129 5.730 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.750 3.283 8.005 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.457 4.404 8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.661 5.171 6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.895 5.315 8.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.098 7.380 7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.939 6.749 8.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.713 6.610 6.623 1.00 0.00 H new ATOM 479 N LYS A 33 3.536 1.259 5.401 1.00 0.00 N ATOM 480 CA LYS A 33 4.830 0.688 5.756 1.00 0.00 C ATOM 481 C LYS A 33 5.836 0.875 4.625 1.00 0.00 C ATOM 482 O LYS A 33 7.015 1.137 4.866 1.00 0.00 O ATOM 483 CB LYS A 33 4.682 -0.800 6.080 1.00 0.00 C ATOM 484 CG LYS A 33 5.984 -1.466 6.489 1.00 0.00 C ATOM 485 CD LYS A 33 6.723 -2.030 5.287 1.00 0.00 C ATOM 486 CE LYS A 33 7.983 -2.773 5.706 1.00 0.00 C ATOM 487 NZ LYS A 33 9.079 -1.837 6.083 1.00 0.00 N ATOM 0 H LYS A 33 2.986 0.689 4.758 1.00 0.00 H new ATOM 0 HA LYS A 33 5.200 1.211 6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.955 -0.918 6.884 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.279 -1.315 5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.619 -0.743 7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.777 -2.267 7.199 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.066 -2.705 4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.986 -1.220 4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.756 -3.426 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.316 -3.412 4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.920 -2.382 6.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.313 -1.231 5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.770 -1.244 6.880 1.00 0.00 H new ATOM 501 N HIS A 34 5.363 0.741 3.390 1.00 0.00 N ATOM 502 CA HIS A 34 6.222 0.897 2.221 1.00 0.00 C ATOM 503 C HIS A 34 5.936 2.216 1.510 1.00 0.00 C ATOM 504 O HIS A 34 5.996 2.296 0.284 1.00 0.00 O ATOM 505 CB HIS A 34 6.022 -0.271 1.255 1.00 0.00 C ATOM 506 CG HIS A 34 6.592 -1.564 1.751 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.915 -1.714 2.111 1.00 0.00 N ATOM 508 CD2 HIS A 34 6.011 -2.770 1.949 1.00 0.00 C ATOM 509 CE1 HIS A 34 8.123 -2.957 2.506 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.983 -3.618 2.418 1.00 0.00 N ATOM 0 H HIS A 34 4.390 0.525 3.173 1.00 0.00 H new ATOM 0 HA HIS A 34 7.258 0.904 2.560 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.956 -0.401 1.071 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.483 -0.024 0.299 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.622 -0.980 2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.975 -3.019 1.771 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.065 -3.364 2.843 1.00 0.00 H new ATOM 519 N ASN A 35 5.626 3.248 2.288 1.00 0.00 N ATOM 520 CA ASN A 35 5.329 4.563 1.732 1.00 0.00 C ATOM 521 C ASN A 35 4.541 4.439 0.432 1.00 0.00 C ATOM 522 O ASN A 35 4.891 5.048 -0.579 1.00 0.00 O ATOM 523 CB ASN A 35 6.625 5.338 1.484 1.00 0.00 C ATOM 524 CG ASN A 35 6.434 6.838 1.610 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.239 7.359 2.708 1.00 0.00 O ATOM 526 ND2 ASN A 35 6.490 7.538 0.483 1.00 0.00 N ATOM 0 H ASN A 35 5.574 3.199 3.305 1.00 0.00 H new ATOM 0 HA ASN A 35 4.720 5.107 2.454 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.383 5.010 2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.000 5.104 0.488 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.369 8.551 0.505 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.654 7.063 -0.405 1.00 0.00 H new ATOM 533 N TYR A 36 3.475 3.647 0.466 1.00 0.00 N ATOM 534 CA TYR A 36 2.638 3.441 -0.710 1.00 0.00 C ATOM 535 C TYR A 36 3.486 3.083 -1.926 1.00 0.00 C ATOM 536 O TYR A 36 3.362 3.698 -2.985 1.00 0.00 O ATOM 537 CB TYR A 36 1.812 4.695 -1.000 1.00 0.00 C ATOM 538 CG TYR A 36 0.786 5.005 0.066 1.00 0.00 C ATOM 539 CD1 TYR A 36 1.156 5.608 1.261 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.555 4.693 -0.122 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.222 5.892 2.239 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.497 4.974 0.849 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.104 5.574 2.027 1.00 0.00 C ATOM 544 OH TYR A 36 -2.038 5.854 2.997 1.00 0.00 O ATOM 0 H TYR A 36 3.170 3.137 1.295 1.00 0.00 H new ATOM 0 HA TYR A 36 1.963 2.610 -0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.484 5.547 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.304 4.572 -1.956 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.193 5.860 1.429 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.866 4.223 -1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.528 6.360 3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.535 4.725 0.686 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.926 5.915 2.588 1.00 0.00 H new ATOM 554 N ASN A 37 4.347 2.084 -1.766 1.00 0.00 N ATOM 555 CA ASN A 37 5.216 1.643 -2.851 1.00 0.00 C ATOM 556 C ASN A 37 4.741 0.309 -3.421 1.00 0.00 C ATOM 557 O ASN A 37 5.211 -0.754 -3.014 1.00 0.00 O ATOM 558 CB ASN A 37 6.658 1.514 -2.357 1.00 0.00 C ATOM 559 CG ASN A 37 7.659 1.480 -3.496 1.00 0.00 C ATOM 560 OD1 ASN A 37 7.335 1.825 -4.633 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.883 1.062 -3.196 1.00 0.00 N ATOM 0 H ASN A 37 4.462 1.564 -0.896 1.00 0.00 H new ATOM 0 HA ASN A 37 5.175 2.391 -3.642 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.890 2.351 -1.698 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.756 0.605 -1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.599 1.017 -3.921 1.00 0.00 H new ATOM 0 HD22 ASN A 37 9.108 0.786 -2.240 1.00 0.00 H new ATOM 568 N ILE A 38 3.808 0.374 -4.365 1.00 0.00 N ATOM 569 CA ILE A 38 3.272 -0.828 -4.991 1.00 0.00 C ATOM 570 C ILE A 38 4.371 -1.855 -5.241 1.00 0.00 C ATOM 571 O ILE A 38 4.144 -3.061 -5.136 1.00 0.00 O ATOM 572 CB ILE A 38 2.574 -0.504 -6.326 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.628 -1.639 -6.721 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.606 -0.262 -7.417 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.418 -1.759 -5.821 1.00 0.00 C ATOM 0 H ILE A 38 3.408 1.246 -4.713 1.00 0.00 H new ATOM 0 HA ILE A 38 2.540 -1.244 -4.299 1.00 0.00 H new ATOM 0 HB ILE A 38 1.986 0.405 -6.201 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.294 -1.482 -7.746 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.177 -2.581 -6.705 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.098 -0.034 -8.354 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.243 0.577 -7.136 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.218 -1.155 -7.544 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.208 -2.584 -6.161 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.743 -1.947 -4.798 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.154 -0.832 -5.855 1.00 0.00 H new ATOM 587 N LEU A 39 5.562 -1.370 -5.572 1.00 0.00 N ATOM 588 CA LEU A 39 6.699 -2.245 -5.835 1.00 0.00 C ATOM 589 C LEU A 39 7.013 -3.112 -4.619 1.00 0.00 C ATOM 590 O LEU A 39 7.251 -4.312 -4.746 1.00 0.00 O ATOM 591 CB LEU A 39 7.928 -1.418 -6.216 1.00 0.00 C ATOM 592 CG LEU A 39 7.928 -0.826 -7.626 1.00 0.00 C ATOM 593 CD1 LEU A 39 7.293 0.556 -7.625 1.00 0.00 C ATOM 594 CD2 LEU A 39 9.344 -0.764 -8.179 1.00 0.00 C ATOM 0 H LEU A 39 5.766 -0.375 -5.665 1.00 0.00 H new ATOM 0 HA LEU A 39 6.437 -2.899 -6.667 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.028 -0.602 -5.501 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.812 -2.046 -6.107 1.00 0.00 H new ATOM 0 HG LEU A 39 7.336 -1.475 -8.271 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.302 0.961 -8.637 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.264 0.483 -7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.857 1.215 -6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.324 -0.340 -9.183 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.960 -0.138 -7.533 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.764 -1.769 -8.218 1.00 0.00 H new ATOM 606 N GLN A 40 7.008 -2.494 -3.442 1.00 0.00 N ATOM 607 CA GLN A 40 7.290 -3.210 -2.204 1.00 0.00 C ATOM 608 C GLN A 40 6.061 -3.977 -1.726 1.00 0.00 C ATOM 609 O GLN A 40 6.073 -5.206 -1.655 1.00 0.00 O ATOM 610 CB GLN A 40 7.750 -2.234 -1.119 1.00 0.00 C ATOM 611 CG GLN A 40 9.231 -1.900 -1.190 1.00 0.00 C ATOM 612 CD GLN A 40 9.560 -0.565 -0.550 1.00 0.00 C ATOM 613 OE1 GLN A 40 8.940 -0.167 0.436 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.541 0.134 -1.110 1.00 0.00 N ATOM 0 H GLN A 40 6.812 -1.500 -3.320 1.00 0.00 H new ATOM 0 HA GLN A 40 8.088 -3.926 -2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.174 -1.313 -1.203 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.529 -2.661 -0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.801 -2.686 -0.695 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.547 -1.886 -2.233 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.028 -0.235 -1.927 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.807 1.039 -0.723 1.00 0.00 H new ATOM 623 N VAL A 41 5.002 -3.244 -1.399 1.00 0.00 N ATOM 624 CA VAL A 41 3.765 -3.855 -0.928 1.00 0.00 C ATOM 625 C VAL A 41 3.496 -5.173 -1.646 1.00 0.00 C ATOM 626 O VAL A 41 3.044 -6.143 -1.037 1.00 0.00 O ATOM 627 CB VAL A 41 2.561 -2.916 -1.134 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.273 -3.594 -0.693 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.771 -1.610 -0.383 1.00 0.00 C ATOM 0 H VAL A 41 4.976 -2.226 -1.452 1.00 0.00 H new ATOM 0 HA VAL A 41 3.891 -4.044 0.138 1.00 0.00 H new ATOM 0 HB VAL A 41 2.477 -2.688 -2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.434 -2.915 -0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.119 -4.500 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.342 -3.854 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.911 -0.958 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.881 -1.816 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.671 -1.118 -0.753 1.00 0.00 H new ATOM 639 N VAL A 42 3.776 -5.201 -2.945 1.00 0.00 N ATOM 640 CA VAL A 42 3.566 -6.401 -3.746 1.00 0.00 C ATOM 641 C VAL A 42 4.621 -7.459 -3.439 1.00 0.00 C ATOM 642 O VAL A 42 4.309 -8.532 -2.921 1.00 0.00 O ATOM 643 CB VAL A 42 3.598 -6.083 -5.253 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.722 -7.362 -6.067 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.357 -5.302 -5.657 1.00 0.00 C ATOM 0 H VAL A 42 4.149 -4.407 -3.465 1.00 0.00 H new ATOM 0 HA VAL A 42 2.581 -6.787 -3.484 1.00 0.00 H new ATOM 0 HB VAL A 42 4.472 -5.465 -5.458 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.743 -7.117 -7.129 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.643 -7.878 -5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.869 -8.009 -5.861 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.395 -5.085 -6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.468 -5.893 -5.438 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.318 -4.367 -5.098 1.00 0.00 H new ATOM 655 N THR A 43 5.873 -7.149 -3.762 1.00 0.00 N ATOM 656 CA THR A 43 6.975 -8.072 -3.522 1.00 0.00 C ATOM 657 C THR A 43 6.863 -8.715 -2.144 1.00 0.00 C ATOM 658 O THR A 43 7.196 -9.886 -1.967 1.00 0.00 O ATOM 659 CB THR A 43 8.337 -7.363 -3.636 1.00 0.00 C ATOM 660 OG1 THR A 43 8.470 -6.762 -4.929 1.00 0.00 O ATOM 661 CG2 THR A 43 9.478 -8.343 -3.408 1.00 0.00 C ATOM 0 H THR A 43 6.149 -6.265 -4.191 1.00 0.00 H new ATOM 0 HA THR A 43 6.912 -8.846 -4.287 1.00 0.00 H new ATOM 0 HB THR A 43 8.384 -6.590 -2.869 1.00 0.00 H new ATOM 0 HG1 THR A 43 8.194 -5.823 -4.883 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.430 -7.819 -3.494 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.391 -8.777 -2.412 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.432 -9.136 -4.155 1.00 0.00 H new ATOM 669 N GLU A 44 6.393 -7.941 -1.171 1.00 0.00 N ATOM 670 CA GLU A 44 6.238 -8.436 0.191 1.00 0.00 C ATOM 671 C GLU A 44 5.064 -9.406 0.287 1.00 0.00 C ATOM 672 O GLU A 44 5.147 -10.436 0.959 1.00 0.00 O ATOM 673 CB GLU A 44 6.032 -7.271 1.161 1.00 0.00 C ATOM 674 CG GLU A 44 6.172 -7.663 2.622 1.00 0.00 C ATOM 675 CD GLU A 44 7.617 -7.702 3.080 1.00 0.00 C ATOM 676 OE1 GLU A 44 8.166 -6.630 3.407 1.00 0.00 O ATOM 677 OE2 GLU A 44 8.199 -8.807 3.111 1.00 0.00 O ATOM 0 H GLU A 44 6.113 -6.969 -1.301 1.00 0.00 H new ATOM 0 HA GLU A 44 7.150 -8.968 0.463 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.755 -6.487 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.041 -6.847 1.001 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.618 -6.955 3.239 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.719 -8.642 2.776 1.00 0.00 H new ATOM 684 N LEU A 45 3.970 -9.070 -0.387 1.00 0.00 N ATOM 685 CA LEU A 45 2.777 -9.910 -0.378 1.00 0.00 C ATOM 686 C LEU A 45 3.082 -11.294 -0.942 1.00 0.00 C ATOM 687 O LEU A 45 2.465 -12.285 -0.550 1.00 0.00 O ATOM 688 CB LEU A 45 1.660 -9.251 -1.189 1.00 0.00 C ATOM 689 CG LEU A 45 0.917 -8.105 -0.500 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.286 -7.182 -1.531 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.141 -8.650 0.449 1.00 0.00 C ATOM 0 H LEU A 45 3.884 -8.222 -0.947 1.00 0.00 H new ATOM 0 HA LEU A 45 2.449 -10.023 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.087 -8.874 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.934 -10.018 -1.460 1.00 0.00 H new ATOM 0 HG LEU A 45 1.636 -7.529 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.238 -6.373 -1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.064 -6.765 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.421 -7.746 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.660 -7.821 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.858 -9.250 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.336 -9.270 1.208 1.00 0.00 H new ATOM 703 N LEU A 46 4.038 -11.355 -1.863 1.00 0.00 N ATOM 704 CA LEU A 46 4.427 -12.618 -2.480 1.00 0.00 C ATOM 705 C LEU A 46 5.321 -13.428 -1.546 1.00 0.00 C ATOM 706 O LEU A 46 5.643 -14.582 -1.826 1.00 0.00 O ATOM 707 CB LEU A 46 5.151 -12.361 -3.802 1.00 0.00 C ATOM 708 CG LEU A 46 4.297 -11.793 -4.936 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.168 -11.417 -6.124 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.227 -12.793 -5.351 1.00 0.00 C ATOM 0 H LEU A 46 4.558 -10.544 -2.199 1.00 0.00 H new ATOM 0 HA LEU A 46 3.522 -13.193 -2.675 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.974 -11.672 -3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.591 -13.299 -4.140 1.00 0.00 H new ATOM 0 HG LEU A 46 3.802 -10.891 -4.575 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.543 -11.015 -6.921 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.895 -10.665 -5.818 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.692 -12.302 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.629 -12.372 -6.159 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.702 -13.713 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.583 -13.012 -4.499 1.00 0.00 H new ATOM 722 N GLN A 47 5.716 -12.815 -0.435 1.00 0.00 N ATOM 723 CA GLN A 47 6.572 -13.479 0.541 1.00 0.00 C ATOM 724 C GLN A 47 5.740 -14.273 1.543 1.00 0.00 C ATOM 725 O GLN A 47 6.117 -15.375 1.943 1.00 0.00 O ATOM 726 CB GLN A 47 7.436 -12.453 1.276 1.00 0.00 C ATOM 727 CG GLN A 47 8.374 -11.681 0.362 1.00 0.00 C ATOM 728 CD GLN A 47 9.718 -12.361 0.197 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.826 -13.583 0.306 1.00 0.00 O ATOM 730 NE2 GLN A 47 10.753 -11.572 -0.068 1.00 0.00 N ATOM 0 H GLN A 47 5.457 -11.860 -0.188 1.00 0.00 H new ATOM 0 HA GLN A 47 7.221 -14.172 0.006 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.786 -11.748 1.795 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.024 -12.965 2.038 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.908 -11.564 -0.616 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.525 -10.679 0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.618 -10.564 -0.150 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.683 -11.974 -0.190 1.00 0.00 H new