USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 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 Single : A 10 GLN : amide:sc= -0.127 K(o=-0.13,f=-2.2!) USER MOD Single : A 12 GLN : amide:sc= -2.57 K(o=-2.6,f=-8.7!) USER MOD Single : A 15 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 165:sc= -2.01! (180deg=-2.51!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 27 ASN : amide:sc= -3.14! C(o=-3.1!,f=-6.1!) USER MOD Single : A 29 GLN : amide:sc= -0.0255 X(o=-0.026,f=-0.097) USER MOD Single : A 34 THR OG1 : rot -17:sc= -0.286 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.498 X(o=-0.5,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.349 7.664 1.552 1.00 0.00 N ATOM 84 CA PHE A 9 2.281 6.222 1.716 1.00 0.00 C ATOM 85 C PHE A 9 3.581 5.556 1.260 1.00 0.00 C ATOM 86 O PHE A 9 3.609 4.876 0.236 1.00 0.00 O ATOM 87 CB PHE A 9 1.132 5.725 0.835 1.00 0.00 C ATOM 88 CG PHE A 9 -0.167 6.515 1.004 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.798 6.539 2.208 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.692 7.194 -0.052 1.00 0.00 C ATOM 91 CE1 PHE A 9 -2.004 7.272 2.365 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.898 7.927 0.104 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.529 7.950 1.309 1.00 0.00 C ATOM 0 HA PHE A 9 2.126 5.974 2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.441 5.773 -0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.940 4.677 1.063 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.382 6.000 3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.191 7.175 -1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.504 7.291 3.322 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.314 8.466 -0.734 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.447 8.507 1.427 1.00 0.00 H new ATOM 103 N GLN A 10 4.626 5.775 2.044 1.00 0.00 N ATOM 104 CA GLN A 10 5.927 5.205 1.734 1.00 0.00 C ATOM 105 C GLN A 10 6.103 3.865 2.451 1.00 0.00 C ATOM 106 O GLN A 10 6.069 2.810 1.819 1.00 0.00 O ATOM 107 CB GLN A 10 7.052 6.175 2.101 1.00 0.00 C ATOM 108 CG GLN A 10 8.351 5.422 2.394 1.00 0.00 C ATOM 109 CD GLN A 10 9.570 6.308 2.133 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.466 7.425 1.652 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.728 5.751 2.476 1.00 0.00 N ATOM 0 H GLN A 10 4.599 6.339 2.893 1.00 0.00 H new ATOM 0 HA GLN A 10 5.979 5.030 0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.212 6.878 1.284 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.762 6.760 2.973 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.356 5.088 3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.406 4.529 1.771 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.744 4.812 2.874 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.600 6.263 2.341 1.00 0.00 H new ATOM 120 N VAL A 11 6.287 3.950 3.760 1.00 0.00 N ATOM 121 CA VAL A 11 6.468 2.756 4.569 1.00 0.00 C ATOM 122 C VAL A 11 5.505 1.669 4.089 1.00 0.00 C ATOM 123 O VAL A 11 5.888 0.506 3.967 1.00 0.00 O ATOM 124 CB VAL A 11 6.295 3.097 6.050 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.578 1.878 6.930 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.182 4.279 6.449 1.00 0.00 C ATOM 0 H VAL A 11 6.315 4.827 4.281 1.00 0.00 H new ATOM 0 HA VAL A 11 7.480 2.367 4.455 1.00 0.00 H new ATOM 0 HB VAL A 11 5.257 3.390 6.207 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.448 2.148 7.978 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.886 1.076 6.673 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.602 1.541 6.767 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.039 4.500 7.507 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.227 4.027 6.269 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.912 5.153 5.856 1.00 0.00 H new ATOM 136 N GLN A 12 4.275 2.085 3.830 1.00 0.00 N ATOM 137 CA GLN A 12 3.254 1.161 3.366 1.00 0.00 C ATOM 138 C GLN A 12 3.604 0.640 1.970 1.00 0.00 C ATOM 139 O GLN A 12 3.585 -0.566 1.732 1.00 0.00 O ATOM 140 CB GLN A 12 1.873 1.820 3.374 1.00 0.00 C ATOM 141 CG GLN A 12 1.496 2.285 4.782 1.00 0.00 C ATOM 142 CD GLN A 12 1.033 3.744 4.772 1.00 0.00 C ATOM 143 OE1 GLN A 12 0.978 4.397 3.743 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.705 4.215 5.971 1.00 0.00 N ATOM 0 H GLN A 12 3.962 3.050 3.933 1.00 0.00 H new ATOM 0 HA GLN A 12 3.220 0.314 4.051 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.868 2.671 2.693 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.127 1.114 3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.703 1.651 5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.353 2.176 5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.775 3.613 6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.384 5.178 6.070 1.00 0.00 H new ATOM 153 N LEU A 13 3.916 1.575 1.085 1.00 0.00 N ATOM 154 CA LEU A 13 4.270 1.226 -0.280 1.00 0.00 C ATOM 155 C LEU A 13 5.497 0.311 -0.265 1.00 0.00 C ATOM 156 O LEU A 13 5.670 -0.516 -1.159 1.00 0.00 O ATOM 157 CB LEU A 13 4.454 2.487 -1.126 1.00 0.00 C ATOM 158 CG LEU A 13 3.176 3.100 -1.702 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.475 4.415 -2.424 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.448 2.103 -2.606 1.00 0.00 C ATOM 0 H LEU A 13 3.931 2.575 1.287 1.00 0.00 H new ATOM 0 HA LEU A 13 3.461 0.669 -0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.952 3.241 -0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.125 2.252 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 13 2.506 3.332 -0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.549 4.829 -2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.916 5.123 -1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.173 4.231 -3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.543 2.564 -3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.100 1.816 -3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.181 1.217 -2.030 1.00 0.00 H new ATOM 172 N GLU A 14 6.318 0.491 0.759 1.00 0.00 N ATOM 173 CA GLU A 14 7.523 -0.308 0.902 1.00 0.00 C ATOM 174 C GLU A 14 7.183 -1.686 1.472 1.00 0.00 C ATOM 175 O GLU A 14 7.389 -2.703 0.813 1.00 0.00 O ATOM 176 CB GLU A 14 8.555 0.408 1.776 1.00 0.00 C ATOM 177 CG GLU A 14 9.465 -0.597 2.484 1.00 0.00 C ATOM 178 CD GLU A 14 10.861 -0.011 2.707 1.00 0.00 C ATOM 179 OE1 GLU A 14 11.047 0.623 3.768 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.710 -0.210 1.812 1.00 0.00 O ATOM 0 H GLU A 14 6.172 1.179 1.498 1.00 0.00 H new ATOM 0 HA GLU A 14 7.964 -0.445 -0.086 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.156 1.078 1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.045 1.026 2.515 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.027 -0.877 3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.540 -1.507 1.889 1.00 0.00 H new ATOM 187 N GLN A 15 6.666 -1.675 2.693 1.00 0.00 N ATOM 188 CA GLN A 15 6.295 -2.911 3.359 1.00 0.00 C ATOM 189 C GLN A 15 5.385 -3.748 2.458 1.00 0.00 C ATOM 190 O GLN A 15 5.585 -4.953 2.316 1.00 0.00 O ATOM 191 CB GLN A 15 5.624 -2.628 4.705 1.00 0.00 C ATOM 192 CG GLN A 15 6.665 -2.468 5.814 1.00 0.00 C ATOM 193 CD GLN A 15 6.033 -2.670 7.193 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.701 -1.538 7.807 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 5.859 -3.780 7.667 1.00 0.00 N flip ATOM 0 H GLN A 15 6.496 -0.829 3.237 1.00 0.00 H new ATOM 0 HA GLN A 15 7.203 -3.482 3.555 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.023 -1.722 4.632 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.944 -3.442 4.955 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.469 -3.189 5.669 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.113 -1.476 5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.137 -4.608 7.141 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.435 -3.880 8.589 1.00 0.00 H new ATOM 204 N LEU A 16 4.405 -3.076 1.872 1.00 0.00 N ATOM 205 CA LEU A 16 3.464 -3.742 0.988 1.00 0.00 C ATOM 206 C LEU A 16 4.233 -4.434 -0.139 1.00 0.00 C ATOM 207 O LEU A 16 3.998 -5.606 -0.427 1.00 0.00 O ATOM 208 CB LEU A 16 2.402 -2.757 0.495 1.00 0.00 C ATOM 209 CG LEU A 16 1.436 -2.226 1.556 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.754 -0.941 1.082 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.422 -3.297 1.961 1.00 0.00 C ATOM 0 H LEU A 16 4.242 -2.076 1.992 1.00 0.00 H new ATOM 0 HA LEU A 16 2.919 -4.518 1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.908 -1.908 0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.819 -3.243 -0.288 1.00 0.00 H new ATOM 0 HG LEU A 16 2.012 -1.976 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.073 -0.584 1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.509 -0.180 0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.194 -1.142 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.252 -2.893 2.716 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.153 -3.602 1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.948 -4.160 2.369 1.00 0.00 H new ATOM 223 N ARG A 17 5.135 -3.678 -0.747 1.00 0.00 N ATOM 224 CA ARG A 17 5.939 -4.204 -1.837 1.00 0.00 C ATOM 225 C ARG A 17 6.480 -5.589 -1.478 1.00 0.00 C ATOM 226 O ARG A 17 6.447 -6.505 -2.299 1.00 0.00 O ATOM 227 CB ARG A 17 7.111 -3.273 -2.156 1.00 0.00 C ATOM 228 CG ARG A 17 7.413 -3.264 -3.656 1.00 0.00 C ATOM 229 CD ARG A 17 7.969 -1.908 -4.095 1.00 0.00 C ATOM 230 NE ARG A 17 9.327 -2.077 -4.658 1.00 0.00 N ATOM 231 CZ ARG A 17 9.986 -1.122 -5.329 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.416 0.075 -5.525 1.00 0.00 N ATOM 233 NH2 ARG A 17 11.215 -1.364 -5.804 1.00 0.00 N ATOM 0 H ARG A 17 5.327 -2.706 -0.506 1.00 0.00 H new ATOM 0 HA ARG A 17 5.298 -4.277 -2.716 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.878 -2.262 -1.823 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.995 -3.594 -1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.132 -4.049 -3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.504 -3.487 -4.215 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.311 -1.459 -4.839 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.001 -1.226 -3.245 1.00 0.00 H new ATOM 0 HE ARG A 17 9.790 -2.976 -4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.480 0.260 -5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.918 0.801 -6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.649 -2.275 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.717 -0.637 -6.315 1.00 0.00 H new ATOM 247 N SER A 18 6.966 -5.699 -0.250 1.00 0.00 N ATOM 248 CA SER A 18 7.514 -6.957 0.228 1.00 0.00 C ATOM 249 C SER A 18 6.416 -8.022 0.274 1.00 0.00 C ATOM 250 O SER A 18 6.641 -9.168 -0.110 1.00 0.00 O ATOM 251 CB SER A 18 8.150 -6.791 1.610 1.00 0.00 C ATOM 252 OG SER A 18 9.536 -7.123 1.602 1.00 0.00 O ATOM 0 H SER A 18 6.992 -4.938 0.428 1.00 0.00 H new ATOM 0 HA SER A 18 8.293 -7.276 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.026 -5.761 1.945 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.629 -7.425 2.328 1.00 0.00 H new ATOM 0 HG SER A 18 9.906 -7.003 2.501 1.00 0.00 H new ATOM 258 N MET A 19 5.251 -7.604 0.747 1.00 0.00 N ATOM 259 CA MET A 19 4.117 -8.508 0.848 1.00 0.00 C ATOM 260 C MET A 19 3.718 -9.043 -0.529 1.00 0.00 C ATOM 261 O MET A 19 2.947 -9.996 -0.629 1.00 0.00 O ATOM 262 CB MET A 19 2.931 -7.771 1.474 1.00 0.00 C ATOM 263 CG MET A 19 3.074 -7.694 2.995 1.00 0.00 C ATOM 264 SD MET A 19 1.772 -8.630 3.779 1.00 0.00 S ATOM 265 CE MET A 19 0.926 -7.319 4.646 1.00 0.00 C ATOM 0 H MET A 19 5.068 -6.652 1.064 1.00 0.00 H new ATOM 0 HA MET A 19 4.403 -9.352 1.475 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.864 -6.765 1.060 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.004 -8.283 1.218 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.046 -8.084 3.297 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.032 -6.654 3.320 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.054 -7.670 4.968 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.510 -7.023 5.517 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.805 -6.463 3.982 1.00 0.00 H new ATOM 275 N GLY A 20 4.260 -8.406 -1.556 1.00 0.00 N ATOM 276 CA GLY A 20 3.970 -8.805 -2.922 1.00 0.00 C ATOM 277 C GLY A 20 3.054 -7.790 -3.608 1.00 0.00 C ATOM 278 O GLY A 20 2.411 -8.105 -4.608 1.00 0.00 O ATOM 0 H GLY A 20 4.899 -7.616 -1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.900 -8.898 -3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.497 -9.787 -2.925 1.00 0.00 H new ATOM 282 N PHE A 21 3.024 -6.592 -3.042 1.00 0.00 N ATOM 283 CA PHE A 21 2.197 -5.528 -3.587 1.00 0.00 C ATOM 284 C PHE A 21 3.032 -4.558 -4.423 1.00 0.00 C ATOM 285 O PHE A 21 3.424 -3.495 -3.942 1.00 0.00 O ATOM 286 CB PHE A 21 1.599 -4.774 -2.398 1.00 0.00 C ATOM 287 CG PHE A 21 0.475 -5.528 -1.684 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.651 -5.874 -2.364 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.602 -5.852 -0.369 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.694 -6.574 -1.701 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.441 -6.552 0.294 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.567 -6.898 -0.386 1.00 0.00 C ATOM 0 H PHE A 21 3.559 -6.335 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 21 1.426 -5.949 -4.232 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.392 -4.560 -1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.216 -3.815 -2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.752 -5.616 -3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.496 -5.577 0.171 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.588 -6.849 -2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.340 -6.810 1.338 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.360 -7.430 0.118 1.00 0.00 H new ATOM 302 N LEU A 22 3.282 -4.957 -5.662 1.00 0.00 N ATOM 303 CA LEU A 22 4.064 -4.136 -6.570 1.00 0.00 C ATOM 304 C LEU A 22 3.122 -3.250 -7.389 1.00 0.00 C ATOM 305 O LEU A 22 3.414 -2.926 -8.539 1.00 0.00 O ATOM 306 CB LEU A 22 4.985 -5.009 -7.424 1.00 0.00 C ATOM 307 CG LEU A 22 5.399 -6.348 -6.810 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.642 -6.209 -5.306 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.372 -7.437 -7.126 1.00 0.00 C ATOM 0 H LEU A 22 2.956 -5.839 -6.058 1.00 0.00 H new ATOM 0 HA LEU A 22 4.722 -3.471 -6.011 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.488 -5.206 -8.374 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.887 -4.440 -7.648 1.00 0.00 H new ATOM 0 HG LEU A 22 6.342 -6.654 -7.262 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.935 -7.175 -4.894 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.437 -5.484 -5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.728 -5.869 -4.820 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.690 -8.378 -6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.402 -7.151 -6.719 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.291 -7.558 -8.206 1.00 0.00 H new ATOM 321 N ASN A 23 2.012 -2.885 -6.765 1.00 0.00 N ATOM 322 CA ASN A 23 1.026 -2.044 -7.422 1.00 0.00 C ATOM 323 C ASN A 23 0.791 -0.789 -6.579 1.00 0.00 C ATOM 324 O ASN A 23 -0.167 -0.724 -5.810 1.00 0.00 O ATOM 325 CB ASN A 23 -0.311 -2.774 -7.568 1.00 0.00 C ATOM 326 CG ASN A 23 -0.582 -3.135 -9.030 1.00 0.00 C ATOM 327 OD1 ASN A 23 0.281 -3.612 -9.748 1.00 0.00 O ATOM 328 ND2 ASN A 23 -1.825 -2.882 -9.428 1.00 0.00 N ATOM 0 H ASN A 23 1.773 -3.156 -5.811 1.00 0.00 H new ATOM 0 HA ASN A 23 1.406 -1.787 -8.411 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.303 -3.680 -6.962 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.116 -2.144 -7.190 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.105 -3.088 -10.387 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.498 -2.482 -8.775 1.00 0.00 H new ATOM 335 N ARG A 24 1.680 0.177 -6.754 1.00 0.00 N ATOM 336 CA ARG A 24 1.581 1.427 -6.019 1.00 0.00 C ATOM 337 C ARG A 24 0.247 2.114 -6.318 1.00 0.00 C ATOM 338 O ARG A 24 -0.434 2.579 -5.406 1.00 0.00 O ATOM 339 CB ARG A 24 2.727 2.373 -6.383 1.00 0.00 C ATOM 340 CG ARG A 24 4.082 1.750 -6.040 1.00 0.00 C ATOM 341 CD ARG A 24 5.030 2.793 -5.446 1.00 0.00 C ATOM 342 NE ARG A 24 6.241 2.915 -6.290 1.00 0.00 N ATOM 343 CZ ARG A 24 6.283 3.581 -7.452 1.00 0.00 C ATOM 344 NH1 ARG A 24 5.182 4.189 -7.916 1.00 0.00 N ATOM 345 NH2 ARG A 24 7.425 3.638 -8.150 1.00 0.00 N ATOM 0 H ARG A 24 2.472 0.120 -7.394 1.00 0.00 H new ATOM 0 HA ARG A 24 1.643 1.192 -4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.688 2.604 -7.447 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.610 3.315 -5.847 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.942 0.934 -5.330 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.526 1.319 -6.937 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.526 3.757 -5.377 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.310 2.506 -4.432 1.00 0.00 H new ATOM 0 HE ARG A 24 7.097 2.464 -5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.313 4.145 -7.385 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.214 4.696 -8.800 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.262 3.175 -7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.457 4.145 -9.035 1.00 0.00 H new ATOM 359 N GLU A 25 -0.086 2.157 -7.600 1.00 0.00 N ATOM 360 CA GLU A 25 -1.326 2.780 -8.031 1.00 0.00 C ATOM 361 C GLU A 25 -2.487 2.317 -7.149 1.00 0.00 C ATOM 362 O GLU A 25 -3.227 3.138 -6.609 1.00 0.00 O ATOM 363 CB GLU A 25 -1.605 2.482 -9.506 1.00 0.00 C ATOM 364 CG GLU A 25 -1.956 3.763 -10.266 1.00 0.00 C ATOM 365 CD GLU A 25 -3.319 3.638 -10.950 1.00 0.00 C ATOM 366 OE1 GLU A 25 -3.349 3.046 -12.051 1.00 0.00 O ATOM 367 OE2 GLU A 25 -4.299 4.136 -10.357 1.00 0.00 O ATOM 0 H GLU A 25 0.482 1.770 -8.354 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.224 3.860 -7.925 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.730 2.014 -9.958 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.426 1.769 -9.588 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.967 4.608 -9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.188 3.970 -11.012 1.00 0.00 H new ATOM 374 N ALA A 26 -2.610 1.003 -7.030 1.00 0.00 N ATOM 375 CA ALA A 26 -3.669 0.421 -6.222 1.00 0.00 C ATOM 376 C ALA A 26 -3.368 0.664 -4.742 1.00 0.00 C ATOM 377 O ALA A 26 -4.204 1.196 -4.014 1.00 0.00 O ATOM 378 CB ALA A 26 -3.804 -1.067 -6.553 1.00 0.00 C ATOM 0 H ALA A 26 -1.994 0.325 -7.479 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.626 0.893 -6.445 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.598 -1.504 -5.947 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.047 -1.184 -7.609 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.863 -1.574 -6.339 1.00 0.00 H new ATOM 384 N ASN A 27 -2.170 0.263 -4.341 1.00 0.00 N ATOM 385 CA ASN A 27 -1.748 0.431 -2.961 1.00 0.00 C ATOM 386 C ASN A 27 -2.114 1.839 -2.488 1.00 0.00 C ATOM 387 O ASN A 27 -2.644 2.012 -1.391 1.00 0.00 O ATOM 388 CB ASN A 27 -0.234 0.265 -2.824 1.00 0.00 C ATOM 389 CG ASN A 27 0.207 -1.130 -3.270 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.552 -2.085 -3.251 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.474 -1.195 -3.671 1.00 0.00 N ATOM 0 H ASN A 27 -1.479 -0.178 -4.948 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.250 -0.328 -2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.274 1.020 -3.424 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.061 0.430 -1.788 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.864 -2.083 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.055 -0.357 -3.662 1.00 0.00 H new ATOM 398 N LEU A 28 -1.817 2.811 -3.339 1.00 0.00 N ATOM 399 CA LEU A 28 -2.109 4.198 -3.022 1.00 0.00 C ATOM 400 C LEU A 28 -3.605 4.350 -2.742 1.00 0.00 C ATOM 401 O LEU A 28 -4.009 4.562 -1.600 1.00 0.00 O ATOM 402 CB LEU A 28 -1.593 5.120 -4.129 1.00 0.00 C ATOM 403 CG LEU A 28 -1.106 6.500 -3.680 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.421 6.583 -3.723 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.764 7.608 -4.505 1.00 0.00 C ATOM 0 H LEU A 28 -1.377 2.665 -4.248 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.584 4.500 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.773 4.616 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.389 5.258 -4.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.407 6.648 -2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.741 7.573 -3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.845 5.830 -3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.767 6.405 -4.741 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.401 8.578 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.515 7.475 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.846 7.561 -4.380 1.00 0.00 H new ATOM 417 N GLN A 29 -4.388 4.236 -3.805 1.00 0.00 N ATOM 418 CA GLN A 29 -5.831 4.357 -3.689 1.00 0.00 C ATOM 419 C GLN A 29 -6.330 3.599 -2.458 1.00 0.00 C ATOM 420 O GLN A 29 -7.009 4.169 -1.605 1.00 0.00 O ATOM 421 CB GLN A 29 -6.527 3.862 -4.958 1.00 0.00 C ATOM 422 CG GLN A 29 -6.623 4.976 -6.002 1.00 0.00 C ATOM 423 CD GLN A 29 -7.883 5.818 -5.791 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.994 5.317 -5.740 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.649 7.122 -5.673 1.00 0.00 N ATOM 0 H GLN A 29 -4.050 4.061 -4.751 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.079 5.411 -3.567 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.977 3.017 -5.372 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.526 3.502 -4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.741 5.613 -5.941 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.634 4.542 -7.002 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.694 7.475 -5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.425 7.769 -5.530 1.00 0.00 H new ATOM 434 N ALA A 30 -5.974 2.323 -2.403 1.00 0.00 N ATOM 435 CA ALA A 30 -6.377 1.481 -1.291 1.00 0.00 C ATOM 436 C ALA A 30 -5.932 2.129 0.022 1.00 0.00 C ATOM 437 O ALA A 30 -6.732 2.287 0.943 1.00 0.00 O ATOM 438 CB ALA A 30 -5.795 0.078 -1.475 1.00 0.00 C ATOM 0 H ALA A 30 -5.411 1.853 -3.111 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.462 1.382 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.098 -0.554 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.165 -0.350 -2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.707 0.137 -1.510 1.00 0.00 H new ATOM 444 N LEU A 31 -4.657 2.486 0.066 1.00 0.00 N ATOM 445 CA LEU A 31 -4.096 3.113 1.250 1.00 0.00 C ATOM 446 C LEU A 31 -4.888 4.381 1.574 1.00 0.00 C ATOM 447 O LEU A 31 -5.188 4.649 2.737 1.00 0.00 O ATOM 448 CB LEU A 31 -2.596 3.355 1.069 1.00 0.00 C ATOM 449 CG LEU A 31 -1.687 2.150 1.320 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.348 2.312 0.596 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.502 1.905 2.819 1.00 0.00 C ATOM 0 H LEU A 31 -3.996 2.353 -0.700 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.187 2.451 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.425 3.708 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.294 4.159 1.740 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.171 1.265 0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.279 1.442 0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.523 2.400 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.154 3.209 0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.852 1.043 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.051 2.784 3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.471 1.713 3.279 1.00 0.00 H new ATOM 463 N ILE A 32 -5.204 5.127 0.526 1.00 0.00 N ATOM 464 CA ILE A 32 -5.956 6.361 0.685 1.00 0.00 C ATOM 465 C ILE A 32 -7.275 6.060 1.401 1.00 0.00 C ATOM 466 O ILE A 32 -7.606 6.704 2.395 1.00 0.00 O ATOM 467 CB ILE A 32 -6.134 7.057 -0.665 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.783 7.482 -1.246 1.00 0.00 C ATOM 469 CG2 ILE A 32 -7.104 8.235 -0.551 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.827 7.507 -2.775 1.00 0.00 C ATOM 0 H ILE A 32 -4.953 4.901 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.407 7.065 1.310 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.574 6.343 -1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.516 8.470 -0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -4.007 6.793 -0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -7.213 8.712 -1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -8.076 7.875 -0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.716 8.958 0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.855 7.812 -3.162 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.070 6.512 -3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.587 8.215 -3.106 1.00 0.00 H new ATOM 482 N ALA A 33 -7.992 5.083 0.866 1.00 0.00 N ATOM 483 CA ALA A 33 -9.267 4.689 1.441 1.00 0.00 C ATOM 484 C ALA A 33 -9.108 4.519 2.954 1.00 0.00 C ATOM 485 O ALA A 33 -9.791 5.183 3.732 1.00 0.00 O ATOM 486 CB ALA A 33 -9.763 3.413 0.759 1.00 0.00 C ATOM 0 H ALA A 33 -7.714 4.552 0.040 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.019 5.460 1.273 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.719 3.118 1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.888 3.596 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.036 2.615 0.908 1.00 0.00 H new ATOM 492 N THR A 34 -8.203 3.625 3.324 1.00 0.00 N ATOM 493 CA THR A 34 -7.947 3.358 4.729 1.00 0.00 C ATOM 494 C THR A 34 -7.438 4.621 5.427 1.00 0.00 C ATOM 495 O THR A 34 -7.866 4.936 6.537 1.00 0.00 O ATOM 496 CB THR A 34 -6.973 2.181 4.817 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.841 2.610 4.065 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.475 0.948 4.063 1.00 0.00 C ATOM 0 H THR A 34 -7.638 3.077 2.675 1.00 0.00 H new ATOM 0 HA THR A 34 -8.862 3.081 5.252 1.00 0.00 H new ATOM 0 HB THR A 34 -6.808 1.924 5.863 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.094 3.367 3.497 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.747 0.142 4.157 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.428 0.627 4.484 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.608 1.195 3.010 1.00 0.00 H new ATOM 506 N GLY A 35 -6.531 5.309 4.749 1.00 0.00 N ATOM 507 CA GLY A 35 -5.960 6.530 5.290 1.00 0.00 C ATOM 508 C GLY A 35 -4.515 6.306 5.741 1.00 0.00 C ATOM 509 O GLY A 35 -4.071 6.890 6.729 1.00 0.00 O ATOM 0 H GLY A 35 -6.178 5.044 3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.992 7.316 4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.559 6.873 6.133 1.00 0.00 H new ATOM 513 N GLY A 36 -3.820 5.459 4.996 1.00 0.00 N ATOM 514 CA GLY A 36 -2.435 5.151 5.306 1.00 0.00 C ATOM 515 C GLY A 36 -2.342 4.043 6.358 1.00 0.00 C ATOM 516 O GLY A 36 -1.907 4.286 7.483 1.00 0.00 O ATOM 0 H GLY A 36 -4.191 4.976 4.178 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.916 4.841 4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.932 6.047 5.671 1.00 0.00 H new ATOM 520 N ASP A 37 -2.759 2.852 5.955 1.00 0.00 N ATOM 521 CA ASP A 37 -2.728 1.707 6.849 1.00 0.00 C ATOM 522 C ASP A 37 -2.484 0.435 6.033 1.00 0.00 C ATOM 523 O ASP A 37 -3.310 0.058 5.204 1.00 0.00 O ATOM 524 CB ASP A 37 -4.059 1.547 7.586 1.00 0.00 C ATOM 525 CG ASP A 37 -3.994 0.712 8.866 1.00 0.00 C ATOM 526 OD1 ASP A 37 -2.930 0.094 9.086 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.009 0.710 9.595 1.00 0.00 O ATOM 0 H ASP A 37 -3.120 2.655 5.022 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.931 1.868 7.575 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.440 2.537 7.835 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.780 1.090 6.908 1.00 0.00 H new ATOM 532 N VAL A 38 -1.346 -0.190 6.298 1.00 0.00 N ATOM 533 CA VAL A 38 -0.983 -1.411 5.599 1.00 0.00 C ATOM 534 C VAL A 38 -1.984 -2.513 5.952 1.00 0.00 C ATOM 535 O VAL A 38 -2.596 -3.107 5.067 1.00 0.00 O ATOM 536 CB VAL A 38 0.463 -1.790 5.925 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.795 -3.188 5.400 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.440 -0.751 5.373 1.00 0.00 C ATOM 0 H VAL A 38 -0.664 0.126 6.987 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.031 -1.262 4.520 1.00 0.00 H new ATOM 0 HB VAL A 38 0.569 -1.806 7.010 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.829 -3.433 5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.130 -3.918 5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.663 -3.211 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.461 -1.045 5.619 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.331 -0.688 4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.226 0.222 5.816 1.00 0.00 H new ATOM 548 N ASP A 39 -2.120 -2.751 7.249 1.00 0.00 N ATOM 549 CA ASP A 39 -3.036 -3.771 7.730 1.00 0.00 C ATOM 550 C ASP A 39 -4.394 -3.594 7.047 1.00 0.00 C ATOM 551 O ASP A 39 -4.884 -4.508 6.385 1.00 0.00 O ATOM 552 CB ASP A 39 -3.248 -3.653 9.240 1.00 0.00 C ATOM 553 CG ASP A 39 -3.236 -4.980 10.001 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.125 -6.023 9.321 1.00 0.00 O ATOM 555 OD2 ASP A 39 -3.338 -4.922 11.246 1.00 0.00 O ATOM 0 H ASP A 39 -1.611 -2.255 7.981 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.605 -4.746 7.501 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.471 -3.009 9.651 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.202 -3.157 9.420 1.00 0.00 H new ATOM 560 N ALA A 40 -4.963 -2.412 7.230 1.00 0.00 N ATOM 561 CA ALA A 40 -6.255 -2.103 6.640 1.00 0.00 C ATOM 562 C ALA A 40 -6.157 -2.225 5.118 1.00 0.00 C ATOM 563 O ALA A 40 -6.964 -2.910 4.493 1.00 0.00 O ATOM 564 CB ALA A 40 -6.700 -0.709 7.086 1.00 0.00 C ATOM 0 H ALA A 40 -4.553 -1.656 7.779 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.012 -2.810 6.980 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.669 -0.477 6.643 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.782 -0.684 8.173 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.967 0.029 6.760 1.00 0.00 H new ATOM 570 N ALA A 41 -5.160 -1.548 4.565 1.00 0.00 N ATOM 571 CA ALA A 41 -4.946 -1.572 3.128 1.00 0.00 C ATOM 572 C ALA A 41 -4.982 -3.020 2.635 1.00 0.00 C ATOM 573 O ALA A 41 -5.716 -3.344 1.702 1.00 0.00 O ATOM 574 CB ALA A 41 -3.625 -0.876 2.797 1.00 0.00 C ATOM 0 H ALA A 41 -4.492 -0.980 5.086 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.738 -1.029 2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.464 -0.894 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.662 0.158 3.141 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.806 -1.395 3.295 1.00 0.00 H new ATOM 580 N VAL A 42 -4.180 -3.852 3.283 1.00 0.00 N ATOM 581 CA VAL A 42 -4.111 -5.258 2.922 1.00 0.00 C ATOM 582 C VAL A 42 -5.529 -5.820 2.805 1.00 0.00 C ATOM 583 O VAL A 42 -5.895 -6.381 1.773 1.00 0.00 O ATOM 584 CB VAL A 42 -3.249 -6.016 3.934 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.349 -7.527 3.716 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.793 -5.548 3.872 1.00 0.00 C ATOM 0 H VAL A 42 -3.572 -3.580 4.056 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.632 -5.380 1.951 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.630 -5.796 4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.727 -8.042 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.385 -7.844 3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.006 -7.773 2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.201 -6.102 4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.396 -5.725 2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.743 -4.483 4.099 1.00 0.00 H new ATOM 596 N GLU A 43 -6.289 -5.651 3.877 1.00 0.00 N ATOM 597 CA GLU A 43 -7.659 -6.135 3.908 1.00 0.00 C ATOM 598 C GLU A 43 -8.392 -5.733 2.627 1.00 0.00 C ATOM 599 O GLU A 43 -9.201 -6.499 2.104 1.00 0.00 O ATOM 600 CB GLU A 43 -8.395 -5.619 5.146 1.00 0.00 C ATOM 601 CG GLU A 43 -7.943 -6.366 6.403 1.00 0.00 C ATOM 602 CD GLU A 43 -8.813 -7.600 6.651 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.912 -7.415 7.217 1.00 0.00 O ATOM 604 OE2 GLU A 43 -8.359 -8.700 6.268 1.00 0.00 O ATOM 0 H GLU A 43 -5.982 -5.185 4.731 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.638 -7.223 3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.209 -4.552 5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.470 -5.742 5.012 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.901 -6.667 6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.996 -5.700 7.265 1.00 0.00 H new ATOM 611 N LYS A 44 -8.084 -4.533 2.158 1.00 0.00 N ATOM 612 CA LYS A 44 -8.704 -4.020 0.948 1.00 0.00 C ATOM 613 C LYS A 44 -8.001 -4.619 -0.273 1.00 0.00 C ATOM 614 O LYS A 44 -8.631 -5.291 -1.088 1.00 0.00 O ATOM 615 CB LYS A 44 -8.718 -2.490 0.961 1.00 0.00 C ATOM 616 CG LYS A 44 -10.116 -1.958 1.284 1.00 0.00 C ATOM 617 CD LYS A 44 -10.258 -1.664 2.779 1.00 0.00 C ATOM 618 CE LYS A 44 -11.715 -1.376 3.145 1.00 0.00 C ATOM 619 NZ LYS A 44 -11.924 0.076 3.341 1.00 0.00 N ATOM 0 H LYS A 44 -7.413 -3.901 2.594 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.749 -4.325 0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.005 -2.122 1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.396 -2.111 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.305 -1.050 0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.866 -2.688 0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.895 -2.514 3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.636 -0.809 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -12.373 -1.741 2.356 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.980 -1.914 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.918 0.253 3.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.310 0.415 4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.691 0.582 2.463 1.00 0.00 H new ATOM 633 N LEU A 45 -6.706 -4.352 -0.360 1.00 0.00 N ATOM 634 CA LEU A 45 -5.912 -4.855 -1.467 1.00 0.00 C ATOM 635 C LEU A 45 -6.274 -6.319 -1.725 1.00 0.00 C ATOM 636 O LEU A 45 -6.496 -6.716 -2.868 1.00 0.00 O ATOM 637 CB LEU A 45 -4.422 -4.627 -1.205 1.00 0.00 C ATOM 638 CG LEU A 45 -3.882 -3.242 -1.565 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.496 -3.018 -0.956 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.883 -3.030 -3.081 1.00 0.00 C ATOM 0 H LEU A 45 -6.187 -3.794 0.318 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.139 -4.304 -2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.228 -4.807 -0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.857 -5.372 -1.765 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.547 -2.494 -1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.135 -2.026 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.558 -3.097 0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.806 -3.771 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.494 -2.038 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.254 -3.784 -3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.901 -3.117 -3.460 1.00 0.00 H new ATOM 652 N ARG A 46 -6.323 -7.083 -0.643 1.00 0.00 N ATOM 653 CA ARG A 46 -6.654 -8.494 -0.738 1.00 0.00 C ATOM 654 C ARG A 46 -8.007 -8.677 -1.428 1.00 0.00 C ATOM 655 O ARG A 46 -8.100 -9.354 -2.451 1.00 0.00 O ATOM 656 CB ARG A 46 -6.704 -9.142 0.647 1.00 0.00 C ATOM 657 CG ARG A 46 -5.297 -9.329 1.217 1.00 0.00 C ATOM 658 CD ARG A 46 -5.318 -10.244 2.443 1.00 0.00 C ATOM 659 NE ARG A 46 -4.822 -11.590 2.079 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.555 -12.558 2.966 1.00 0.00 C ATOM 661 NH1 ARG A 46 -4.735 -12.335 4.275 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.108 -13.749 2.545 1.00 0.00 N ATOM 0 H ARG A 46 -6.139 -6.751 0.304 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.874 -8.978 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.294 -8.521 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.205 -10.108 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.645 -9.753 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.880 -8.360 1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.698 -9.821 3.234 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.332 -10.315 2.836 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.674 -11.794 1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.075 -11.429 4.596 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.532 -13.072 4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.971 -13.919 1.549 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.905 -14.485 3.221 1.00 0.00 H new ATOM 676 N GLN A 47 -9.023 -8.061 -0.841 1.00 0.00 N ATOM 677 CA GLN A 47 -10.367 -8.147 -1.387 1.00 0.00 C ATOM 678 C GLN A 47 -10.354 -7.824 -2.883 1.00 0.00 C ATOM 679 O GLN A 47 -10.817 -8.621 -3.698 1.00 0.00 O ATOM 680 CB GLN A 47 -11.324 -7.221 -0.635 1.00 0.00 C ATOM 681 CG GLN A 47 -12.092 -7.986 0.445 1.00 0.00 C ATOM 682 CD GLN A 47 -12.898 -9.135 -0.165 1.00 0.00 C ATOM 683 OE1 GLN A 47 -13.455 -9.031 -1.246 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.930 -10.232 0.586 1.00 0.00 N ATOM 0 H GLN A 47 -8.942 -7.500 0.007 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.726 -9.168 -1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.763 -6.405 -0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.027 -6.771 -1.336 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.393 -8.379 1.184 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.762 -7.306 0.971 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.442 -10.252 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.443 -11.054 0.267 1.00 0.00 H new