USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 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 X(o=0,f=-0.05) USER MOD Single : A 12 GLN : amide:sc= -2.23! C(o=-2.2!,f=-5.8!) USER MOD Single : A 15 GLN : amide:sc=-0.00255 X(o=-0.0026,f=-0.051) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 162:sc= -2.77! (180deg=-3.76!) USER MOD Single : A 23 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.6!) USER MOD Single : A 27 ASN : amide:sc= 0.555 K(o=0.55,f=-3.3) USER MOD Single : A 29 GLN : amide:sc=-0.00196 X(o=-0.002,f=-0.1) USER MOD Single : A 34 THR OG1 : rot 3:sc= -0.0455 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.948 X(o=-0.95,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.500 7.713 1.611 1.00 0.00 N ATOM 84 CA PHE A 9 2.317 6.284 1.794 1.00 0.00 C ATOM 85 C PHE A 9 3.562 5.510 1.356 1.00 0.00 C ATOM 86 O PHE A 9 3.467 4.564 0.576 1.00 0.00 O ATOM 87 CB PHE A 9 1.136 5.868 0.913 1.00 0.00 C ATOM 88 CG PHE A 9 -0.087 6.778 1.042 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.705 6.921 2.244 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.555 7.445 -0.047 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.840 7.765 2.363 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.690 8.289 0.072 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.309 8.432 1.274 1.00 0.00 C ATOM 0 HA PHE A 9 2.138 6.064 2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.459 5.856 -0.128 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.846 4.849 1.169 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.332 6.392 3.109 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.063 7.333 -1.002 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.331 7.878 3.318 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.062 8.818 -0.793 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.172 9.075 1.364 1.00 0.00 H new ATOM 103 N GLN A 10 4.701 5.942 1.877 1.00 0.00 N ATOM 104 CA GLN A 10 5.964 5.302 1.549 1.00 0.00 C ATOM 105 C GLN A 10 6.108 3.987 2.319 1.00 0.00 C ATOM 106 O GLN A 10 5.986 2.909 1.740 1.00 0.00 O ATOM 107 CB GLN A 10 7.142 6.236 1.833 1.00 0.00 C ATOM 108 CG GLN A 10 8.409 5.439 2.148 1.00 0.00 C ATOM 109 CD GLN A 10 9.662 6.221 1.747 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.767 7.420 1.946 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.603 5.476 1.173 1.00 0.00 N ATOM 0 H GLN A 10 4.776 6.727 2.524 1.00 0.00 H new ATOM 0 HA GLN A 10 5.970 5.078 0.482 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.317 6.879 0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.900 6.888 2.672 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.444 5.210 3.213 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.385 4.487 1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.450 4.477 1.037 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.478 5.904 0.869 1.00 0.00 H new ATOM 120 N VAL A 11 6.365 4.121 3.611 1.00 0.00 N ATOM 121 CA VAL A 11 6.527 2.957 4.466 1.00 0.00 C ATOM 122 C VAL A 11 5.488 1.901 4.084 1.00 0.00 C ATOM 123 O VAL A 11 5.835 0.749 3.827 1.00 0.00 O ATOM 124 CB VAL A 11 6.445 3.372 5.937 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.610 2.162 6.858 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.478 4.453 6.260 1.00 0.00 C ATOM 0 H VAL A 11 6.465 5.017 4.087 1.00 0.00 H new ATOM 0 HA VAL A 11 7.511 2.512 4.322 1.00 0.00 H new ATOM 0 HB VAL A 11 5.455 3.793 6.112 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.548 2.485 7.897 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.820 1.439 6.654 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.580 1.699 6.680 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.398 4.730 7.311 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.479 4.071 6.060 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.294 5.330 5.639 1.00 0.00 H new ATOM 136 N GLN A 12 4.235 2.330 4.059 1.00 0.00 N ATOM 137 CA GLN A 12 3.144 1.436 3.712 1.00 0.00 C ATOM 138 C GLN A 12 3.400 0.789 2.349 1.00 0.00 C ATOM 139 O GLN A 12 3.237 -0.420 2.192 1.00 0.00 O ATOM 140 CB GLN A 12 1.804 2.174 3.726 1.00 0.00 C ATOM 141 CG GLN A 12 1.437 2.618 5.143 1.00 0.00 C ATOM 142 CD GLN A 12 1.573 4.134 5.296 1.00 0.00 C ATOM 143 OE1 GLN A 12 2.331 4.789 4.599 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.799 4.654 6.245 1.00 0.00 N ATOM 0 H GLN A 12 3.951 3.286 4.274 1.00 0.00 H new ATOM 0 HA GLN A 12 3.094 0.647 4.463 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.857 3.044 3.071 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.023 1.524 3.331 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.414 2.317 5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.083 2.117 5.864 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.187 4.049 6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.818 5.658 6.425 1.00 0.00 H new ATOM 153 N LEU A 13 3.796 1.623 1.399 1.00 0.00 N ATOM 154 CA LEU A 13 4.076 1.148 0.055 1.00 0.00 C ATOM 155 C LEU A 13 5.245 0.162 0.101 1.00 0.00 C ATOM 156 O LEU A 13 5.292 -0.787 -0.680 1.00 0.00 O ATOM 157 CB LEU A 13 4.303 2.327 -0.894 1.00 0.00 C ATOM 158 CG LEU A 13 3.046 2.938 -1.516 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.373 4.245 -2.241 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.344 1.934 -2.433 1.00 0.00 C ATOM 0 H LEU A 13 3.930 2.625 1.534 1.00 0.00 H new ATOM 0 HA LEU A 13 3.218 0.608 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.832 3.109 -0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.960 1.998 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 13 2.351 3.181 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.462 4.659 -2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.794 4.958 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.096 4.051 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.454 2.394 -2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.021 1.638 -3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.056 1.054 -1.857 1.00 0.00 H new ATOM 172 N GLU A 14 6.160 0.421 1.023 1.00 0.00 N ATOM 173 CA GLU A 14 7.326 -0.433 1.181 1.00 0.00 C ATOM 174 C GLU A 14 6.920 -1.780 1.780 1.00 0.00 C ATOM 175 O GLU A 14 7.194 -2.830 1.199 1.00 0.00 O ATOM 176 CB GLU A 14 8.393 0.250 2.039 1.00 0.00 C ATOM 177 CG GLU A 14 9.231 -0.782 2.795 1.00 0.00 C ATOM 178 CD GLU A 14 10.633 -0.243 3.086 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.771 0.454 4.114 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.536 -0.541 2.274 1.00 0.00 O ATOM 0 H GLU A 14 6.118 1.210 1.668 1.00 0.00 H new ATOM 0 HA GLU A 14 7.758 -0.611 0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.041 0.856 1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.916 0.927 2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.736 -1.042 3.731 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.304 -1.697 2.208 1.00 0.00 H new ATOM 187 N GLN A 15 6.273 -1.708 2.934 1.00 0.00 N ATOM 188 CA GLN A 15 5.827 -2.910 3.618 1.00 0.00 C ATOM 189 C GLN A 15 4.987 -3.776 2.677 1.00 0.00 C ATOM 190 O GLN A 15 5.084 -5.002 2.704 1.00 0.00 O ATOM 191 CB GLN A 15 5.045 -2.560 4.886 1.00 0.00 C ATOM 192 CG GLN A 15 5.983 -2.414 6.086 1.00 0.00 C ATOM 193 CD GLN A 15 5.202 -2.460 7.401 1.00 0.00 C ATOM 194 OE1 GLN A 15 4.486 -3.404 7.695 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.379 -1.392 8.173 1.00 0.00 N ATOM 0 H GLN A 15 6.047 -0.836 3.413 1.00 0.00 H new ATOM 0 HA GLN A 15 6.705 -3.481 3.918 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.496 -1.631 4.734 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.308 -3.337 5.089 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.725 -3.212 6.071 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.527 -1.472 6.015 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.993 -0.637 7.866 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.901 -1.328 9.072 1.00 0.00 H new ATOM 204 N LEU A 16 4.182 -3.104 1.867 1.00 0.00 N ATOM 205 CA LEU A 16 3.326 -3.796 0.919 1.00 0.00 C ATOM 206 C LEU A 16 4.186 -4.397 -0.194 1.00 0.00 C ATOM 207 O LEU A 16 4.065 -5.581 -0.507 1.00 0.00 O ATOM 208 CB LEU A 16 2.225 -2.863 0.410 1.00 0.00 C ATOM 209 CG LEU A 16 1.204 -2.401 1.451 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.361 -1.242 0.914 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.336 -3.569 1.924 1.00 0.00 C ATOM 0 H LEU A 16 4.105 -2.087 1.848 1.00 0.00 H new ATOM 0 HA LEU A 16 2.810 -4.624 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.696 -1.981 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.691 -3.369 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 16 1.746 -2.030 2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.357 -0.932 1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.012 -0.403 0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.173 -1.564 0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.381 -3.213 2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.199 -3.992 1.074 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.969 -4.335 2.372 1.00 0.00 H new ATOM 223 N ARG A 17 5.036 -3.554 -0.762 1.00 0.00 N ATOM 224 CA ARG A 17 5.916 -3.988 -1.834 1.00 0.00 C ATOM 225 C ARG A 17 6.440 -5.398 -1.553 1.00 0.00 C ATOM 226 O ARG A 17 6.386 -6.268 -2.421 1.00 0.00 O ATOM 227 CB ARG A 17 7.102 -3.033 -1.992 1.00 0.00 C ATOM 228 CG ARG A 17 7.542 -2.945 -3.455 1.00 0.00 C ATOM 229 CD ARG A 17 8.003 -1.528 -3.804 1.00 0.00 C ATOM 230 NE ARG A 17 9.476 -1.493 -3.937 1.00 0.00 N ATOM 231 CZ ARG A 17 10.164 -2.182 -4.858 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.515 -2.963 -5.733 1.00 0.00 N ATOM 233 NH2 ARG A 17 11.500 -2.090 -4.905 1.00 0.00 N ATOM 0 H ARG A 17 5.134 -2.573 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 17 5.338 -3.989 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.827 -2.042 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.935 -3.376 -1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.353 -3.650 -3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.716 -3.233 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.538 -1.204 -4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.683 -0.831 -3.029 1.00 0.00 H new ATOM 0 HE ARG A 17 10.001 -0.908 -3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.498 -3.033 -5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.038 -3.488 -6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.994 -1.495 -4.240 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.023 -2.615 -5.606 1.00 0.00 H new ATOM 247 N SER A 18 6.935 -5.580 -0.338 1.00 0.00 N ATOM 248 CA SER A 18 7.467 -6.870 0.068 1.00 0.00 C ATOM 249 C SER A 18 6.389 -7.947 -0.067 1.00 0.00 C ATOM 250 O SER A 18 6.602 -8.965 -0.724 1.00 0.00 O ATOM 251 CB SER A 18 7.994 -6.821 1.504 1.00 0.00 C ATOM 252 OG SER A 18 8.315 -8.119 1.998 1.00 0.00 O ATOM 0 H SER A 18 6.979 -4.856 0.379 1.00 0.00 H new ATOM 0 HA SER A 18 8.302 -7.118 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.881 -6.188 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.245 -6.362 2.150 1.00 0.00 H new ATOM 0 HG SER A 18 8.649 -8.046 2.916 1.00 0.00 H new ATOM 258 N MET A 19 5.255 -7.686 0.567 1.00 0.00 N ATOM 259 CA MET A 19 4.143 -8.621 0.526 1.00 0.00 C ATOM 260 C MET A 19 3.875 -9.092 -0.904 1.00 0.00 C ATOM 261 O MET A 19 3.303 -10.160 -1.113 1.00 0.00 O ATOM 262 CB MET A 19 2.889 -7.947 1.086 1.00 0.00 C ATOM 263 CG MET A 19 2.901 -7.949 2.616 1.00 0.00 C ATOM 264 SD MET A 19 1.550 -8.937 3.236 1.00 0.00 S ATOM 265 CE MET A 19 0.665 -7.700 4.170 1.00 0.00 C ATOM 0 H MET A 19 5.082 -6.841 1.112 1.00 0.00 H new ATOM 0 HA MET A 19 4.400 -9.490 1.132 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.829 -6.922 0.721 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.001 -8.466 0.725 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.849 -8.345 2.980 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.818 -6.929 2.990 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.352 -8.044 4.357 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.171 -7.530 5.120 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.634 -6.769 3.604 1.00 0.00 H new ATOM 275 N GLY A 20 4.301 -8.271 -1.853 1.00 0.00 N ATOM 276 CA GLY A 20 4.114 -8.590 -3.258 1.00 0.00 C ATOM 277 C GLY A 20 3.063 -7.677 -3.893 1.00 0.00 C ATOM 278 O GLY A 20 2.432 -8.044 -4.883 1.00 0.00 O ATOM 0 H GLY A 20 4.775 -7.385 -1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.061 -8.484 -3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.806 -9.631 -3.360 1.00 0.00 H new ATOM 282 N PHE A 21 2.907 -6.504 -3.297 1.00 0.00 N ATOM 283 CA PHE A 21 1.944 -5.535 -3.791 1.00 0.00 C ATOM 284 C PHE A 21 2.601 -4.557 -4.767 1.00 0.00 C ATOM 285 O PHE A 21 2.818 -3.393 -4.434 1.00 0.00 O ATOM 286 CB PHE A 21 1.429 -4.757 -2.579 1.00 0.00 C ATOM 287 CG PHE A 21 0.451 -5.545 -1.704 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.709 -6.016 -2.236 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.741 -5.774 -0.396 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.617 -6.747 -1.424 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.166 -6.505 0.416 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.326 -6.976 -0.116 1.00 0.00 C ATOM 0 H PHE A 21 3.432 -6.203 -2.476 1.00 0.00 H new ATOM 0 HA PHE A 21 1.139 -6.047 -4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.279 -4.449 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.939 -3.847 -2.925 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.940 -5.834 -3.275 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.662 -5.400 0.026 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.538 -7.121 -1.846 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.065 -6.687 1.455 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.016 -7.532 0.501 1.00 0.00 H new ATOM 302 N LEU A 22 2.900 -5.066 -5.954 1.00 0.00 N ATOM 303 CA LEU A 22 3.528 -4.252 -6.980 1.00 0.00 C ATOM 304 C LEU A 22 2.449 -3.488 -7.751 1.00 0.00 C ATOM 305 O LEU A 22 2.427 -3.510 -8.981 1.00 0.00 O ATOM 306 CB LEU A 22 4.427 -5.112 -7.871 1.00 0.00 C ATOM 307 CG LEU A 22 5.264 -6.173 -7.153 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.722 -5.674 -5.781 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.505 -7.498 -7.057 1.00 0.00 C ATOM 0 H LEU A 22 2.719 -6.032 -6.227 1.00 0.00 H new ATOM 0 HA LEU A 22 4.184 -3.509 -6.527 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.801 -5.611 -8.611 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.102 -4.453 -8.416 1.00 0.00 H new ATOM 0 HG LEU A 22 6.161 -6.358 -7.744 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.315 -6.447 -5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.327 -4.776 -5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.851 -5.443 -5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.122 -8.234 -6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.580 -7.348 -6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.271 -7.857 -8.059 1.00 0.00 H new ATOM 321 N ASN A 23 1.581 -2.831 -6.996 1.00 0.00 N ATOM 322 CA ASN A 23 0.502 -2.063 -7.593 1.00 0.00 C ATOM 323 C ASN A 23 0.402 -0.705 -6.895 1.00 0.00 C ATOM 324 O ASN A 23 -0.618 -0.390 -6.285 1.00 0.00 O ATOM 325 CB ASN A 23 -0.840 -2.778 -7.429 1.00 0.00 C ATOM 326 CG ASN A 23 -1.768 -2.480 -8.608 1.00 0.00 C ATOM 327 OD1 ASN A 23 -1.451 -1.714 -9.503 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.929 -3.127 -8.560 1.00 0.00 N ATOM 0 H ASN A 23 1.603 -2.815 -5.976 1.00 0.00 H new ATOM 0 HA ASN A 23 0.720 -1.945 -8.654 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.676 -3.853 -7.353 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.314 -2.461 -6.500 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.617 -2.996 -9.302 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.131 -3.754 -7.782 1.00 0.00 H new ATOM 335 N ARG A 24 1.476 0.063 -7.008 1.00 0.00 N ATOM 336 CA ARG A 24 1.522 1.380 -6.395 1.00 0.00 C ATOM 337 C ARG A 24 0.166 2.074 -6.526 1.00 0.00 C ATOM 338 O ARG A 24 -0.455 2.427 -5.525 1.00 0.00 O ATOM 339 CB ARG A 24 2.599 2.252 -7.044 1.00 0.00 C ATOM 340 CG ARG A 24 3.033 3.378 -6.103 1.00 0.00 C ATOM 341 CD ARG A 24 4.545 3.345 -5.870 1.00 0.00 C ATOM 342 NE ARG A 24 5.061 4.723 -5.706 1.00 0.00 N ATOM 343 CZ ARG A 24 6.333 5.080 -5.931 1.00 0.00 C ATOM 344 NH1 ARG A 24 7.225 4.164 -6.332 1.00 0.00 N ATOM 345 NH2 ARG A 24 6.712 6.353 -5.756 1.00 0.00 N ATOM 0 H ARG A 24 2.321 -0.201 -7.515 1.00 0.00 H new ATOM 0 HA ARG A 24 1.765 1.247 -5.341 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.461 1.638 -7.304 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.218 2.676 -7.973 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.748 4.341 -6.526 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.512 3.282 -5.150 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.772 2.755 -4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.041 2.860 -6.711 1.00 0.00 H new ATOM 0 HE ARG A 24 4.408 5.445 -5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.936 3.195 -6.466 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.193 4.436 -6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.033 7.050 -5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.680 6.625 -5.927 1.00 0.00 H new ATOM 359 N GLU A 25 -0.255 2.251 -7.771 1.00 0.00 N ATOM 360 CA GLU A 25 -1.527 2.897 -8.046 1.00 0.00 C ATOM 361 C GLU A 25 -2.601 2.386 -7.084 1.00 0.00 C ATOM 362 O GLU A 25 -3.184 3.163 -6.329 1.00 0.00 O ATOM 363 CB GLU A 25 -1.947 2.682 -9.501 1.00 0.00 C ATOM 364 CG GLU A 25 -1.815 3.976 -10.307 1.00 0.00 C ATOM 365 CD GLU A 25 -3.191 4.560 -10.636 1.00 0.00 C ATOM 366 OE1 GLU A 25 -4.041 3.776 -11.110 1.00 0.00 O ATOM 367 OE2 GLU A 25 -3.360 5.777 -10.407 1.00 0.00 O ATOM 0 H GLU A 25 0.263 1.958 -8.600 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.409 3.969 -7.891 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.329 1.905 -9.951 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.978 2.330 -9.537 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.233 4.703 -9.741 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.269 3.780 -11.230 1.00 0.00 H new ATOM 374 N ALA A 26 -2.831 1.082 -7.143 1.00 0.00 N ATOM 375 CA ALA A 26 -3.825 0.458 -6.286 1.00 0.00 C ATOM 376 C ALA A 26 -3.450 0.693 -4.822 1.00 0.00 C ATOM 377 O ALA A 26 -4.227 1.269 -4.062 1.00 0.00 O ATOM 378 CB ALA A 26 -3.934 -1.029 -6.629 1.00 0.00 C ATOM 0 H ALA A 26 -2.346 0.441 -7.771 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.806 0.903 -6.450 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.680 -1.497 -5.986 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.232 -1.141 -7.671 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.968 -1.510 -6.474 1.00 0.00 H new ATOM 384 N ASN A 27 -2.258 0.235 -4.469 1.00 0.00 N ATOM 385 CA ASN A 27 -1.769 0.387 -3.109 1.00 0.00 C ATOM 386 C ASN A 27 -2.108 1.792 -2.605 1.00 0.00 C ATOM 387 O ASN A 27 -2.670 1.948 -1.522 1.00 0.00 O ATOM 388 CB ASN A 27 -0.250 0.216 -3.046 1.00 0.00 C ATOM 389 CG ASN A 27 0.166 -1.170 -3.542 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.620 -2.102 -3.593 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.443 -1.255 -3.904 1.00 0.00 N ATOM 0 H ASN A 27 -1.616 -0.242 -5.102 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.243 -0.377 -2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.231 0.983 -3.653 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.093 0.358 -2.021 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.818 -2.139 -4.249 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.048 -0.436 -3.837 1.00 0.00 H new ATOM 398 N LEU A 28 -1.750 2.778 -3.414 1.00 0.00 N ATOM 399 CA LEU A 28 -2.009 4.165 -3.064 1.00 0.00 C ATOM 400 C LEU A 28 -3.495 4.336 -2.744 1.00 0.00 C ATOM 401 O LEU A 28 -3.866 4.537 -1.588 1.00 0.00 O ATOM 402 CB LEU A 28 -1.505 5.099 -4.166 1.00 0.00 C ATOM 403 CG LEU A 28 -1.038 6.483 -3.710 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.487 6.593 -3.769 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.724 7.586 -4.518 1.00 0.00 C ATOM 0 H LEU A 28 -1.283 2.644 -4.311 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.455 4.442 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.678 4.609 -4.680 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.302 5.229 -4.898 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.331 6.617 -2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.793 7.586 -3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.932 5.841 -3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.824 6.430 -4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.375 8.560 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.483 7.466 -5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.803 7.519 -4.382 1.00 0.00 H new ATOM 417 N GLN A 29 -4.307 4.251 -3.788 1.00 0.00 N ATOM 418 CA GLN A 29 -5.744 4.394 -3.632 1.00 0.00 C ATOM 419 C GLN A 29 -6.214 3.685 -2.361 1.00 0.00 C ATOM 420 O GLN A 29 -6.828 4.302 -1.492 1.00 0.00 O ATOM 421 CB GLN A 29 -6.484 3.864 -4.862 1.00 0.00 C ATOM 422 CG GLN A 29 -6.152 4.695 -6.103 1.00 0.00 C ATOM 423 CD GLN A 29 -7.206 5.779 -6.335 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.395 5.520 -6.408 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.704 7.006 -6.446 1.00 0.00 N ATOM 0 H GLN A 29 -3.996 4.085 -4.745 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.976 5.455 -3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.211 2.823 -5.034 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.559 3.887 -4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.171 5.156 -5.985 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.096 4.045 -6.976 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.697 7.153 -6.375 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.326 7.799 -6.602 1.00 0.00 H new ATOM 434 N ALA A 30 -5.907 2.398 -2.292 1.00 0.00 N ATOM 435 CA ALA A 30 -6.290 1.597 -1.141 1.00 0.00 C ATOM 436 C ALA A 30 -5.843 2.306 0.139 1.00 0.00 C ATOM 437 O ALA A 30 -6.622 2.443 1.081 1.00 0.00 O ATOM 438 CB ALA A 30 -5.691 0.196 -1.272 1.00 0.00 C ATOM 0 H ALA A 30 -5.397 1.890 -3.015 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.373 1.485 -1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.978 -0.405 -0.409 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.063 -0.275 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.604 0.268 -1.319 1.00 0.00 H new ATOM 444 N LEU A 31 -4.591 2.738 0.132 1.00 0.00 N ATOM 445 CA LEU A 31 -4.031 3.429 1.281 1.00 0.00 C ATOM 446 C LEU A 31 -4.833 4.704 1.544 1.00 0.00 C ATOM 447 O LEU A 31 -5.302 4.928 2.659 1.00 0.00 O ATOM 448 CB LEU A 31 -2.534 3.675 1.081 1.00 0.00 C ATOM 449 CG LEU A 31 -1.611 2.498 1.408 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.307 2.587 0.613 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.360 2.401 2.914 1.00 0.00 C ATOM 0 H LEU A 31 -3.948 2.623 -0.651 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.113 2.810 2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.369 3.963 0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.240 4.524 1.698 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.110 1.577 1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.331 1.739 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.529 2.571 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.208 3.515 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.702 1.557 3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.891 3.321 3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.308 2.256 3.432 1.00 0.00 H new ATOM 463 N ILE A 32 -4.967 5.508 0.499 1.00 0.00 N ATOM 464 CA ILE A 32 -5.705 6.755 0.604 1.00 0.00 C ATOM 465 C ILE A 32 -7.042 6.495 1.300 1.00 0.00 C ATOM 466 O ILE A 32 -7.483 7.294 2.124 1.00 0.00 O ATOM 467 CB ILE A 32 -5.845 7.412 -0.771 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.473 7.685 -1.391 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.699 8.678 -0.689 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.527 7.572 -2.915 1.00 0.00 C ATOM 0 H ILE A 32 -4.577 5.320 -0.424 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.159 7.470 1.220 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.363 6.716 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.134 8.682 -1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.744 6.977 -0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.783 9.125 -1.679 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.693 8.423 -0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.231 9.389 -0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.539 7.771 -3.330 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.842 6.567 -3.194 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.238 8.298 -3.309 1.00 0.00 H new ATOM 482 N ALA A 33 -7.650 5.373 0.943 1.00 0.00 N ATOM 483 CA ALA A 33 -8.928 4.997 1.523 1.00 0.00 C ATOM 484 C ALA A 33 -8.740 4.698 3.012 1.00 0.00 C ATOM 485 O ALA A 33 -9.564 5.091 3.836 1.00 0.00 O ATOM 486 CB ALA A 33 -9.506 3.805 0.758 1.00 0.00 C ATOM 0 H ALA A 33 -7.281 4.712 0.259 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.642 5.816 1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.465 3.523 1.194 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.649 4.078 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.817 2.963 0.822 1.00 0.00 H new ATOM 492 N THR A 34 -7.650 4.007 3.310 1.00 0.00 N ATOM 493 CA THR A 34 -7.343 3.651 4.685 1.00 0.00 C ATOM 494 C THR A 34 -6.448 4.715 5.324 1.00 0.00 C ATOM 495 O THR A 34 -5.542 4.391 6.090 1.00 0.00 O ATOM 496 CB THR A 34 -6.719 2.254 4.683 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.540 2.401 3.896 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.560 1.237 3.909 1.00 0.00 C ATOM 0 H THR A 34 -6.968 3.684 2.623 1.00 0.00 H new ATOM 0 HA THR A 34 -8.245 3.620 5.297 1.00 0.00 H new ATOM 0 HB THR A 34 -6.592 1.912 5.710 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.440 3.339 3.629 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.072 0.263 3.939 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.548 1.162 4.362 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.660 1.561 2.873 1.00 0.00 H new ATOM 506 N GLY A 35 -6.734 5.963 4.985 1.00 0.00 N ATOM 507 CA GLY A 35 -5.967 7.077 5.517 1.00 0.00 C ATOM 508 C GLY A 35 -4.483 6.719 5.624 1.00 0.00 C ATOM 509 O GLY A 35 -3.783 7.219 6.504 1.00 0.00 O ATOM 0 H GLY A 35 -7.486 6.228 4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.089 7.948 4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.351 7.351 6.500 1.00 0.00 H new ATOM 513 N GLY A 36 -4.048 5.857 4.718 1.00 0.00 N ATOM 514 CA GLY A 36 -2.660 5.426 4.700 1.00 0.00 C ATOM 515 C GLY A 36 -2.409 4.342 5.750 1.00 0.00 C ATOM 516 O GLY A 36 -1.657 4.555 6.699 1.00 0.00 O ATOM 0 H GLY A 36 -4.632 5.445 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.407 5.045 3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.008 6.279 4.889 1.00 0.00 H new ATOM 520 N ASP A 37 -3.053 3.203 5.544 1.00 0.00 N ATOM 521 CA ASP A 37 -2.909 2.085 6.461 1.00 0.00 C ATOM 522 C ASP A 37 -2.443 0.852 5.685 1.00 0.00 C ATOM 523 O ASP A 37 -2.819 0.662 4.529 1.00 0.00 O ATOM 524 CB ASP A 37 -4.242 1.747 7.131 1.00 0.00 C ATOM 525 CG ASP A 37 -4.126 0.994 8.457 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.031 0.444 8.704 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.136 0.984 9.195 1.00 0.00 O ATOM 0 H ASP A 37 -3.676 3.030 4.755 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.183 2.366 7.224 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.790 2.673 7.303 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.837 1.148 6.441 1.00 0.00 H new ATOM 532 N VAL A 38 -1.632 0.044 6.352 1.00 0.00 N ATOM 533 CA VAL A 38 -1.111 -1.166 5.740 1.00 0.00 C ATOM 534 C VAL A 38 -2.068 -2.327 6.019 1.00 0.00 C ATOM 535 O VAL A 38 -2.684 -2.863 5.100 1.00 0.00 O ATOM 536 CB VAL A 38 0.312 -1.432 6.234 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.729 -2.877 5.953 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.302 -0.445 5.613 1.00 0.00 C ATOM 0 H VAL A 38 -1.323 0.204 7.311 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.048 -1.050 4.658 1.00 0.00 H new ATOM 0 HB VAL A 38 0.324 -1.284 7.314 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.745 -3.039 6.314 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.049 -3.558 6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.691 -3.064 4.880 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.306 -0.656 5.981 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.285 -0.546 4.528 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.022 0.572 5.887 1.00 0.00 H new ATOM 548 N ASP A 39 -2.163 -2.680 7.293 1.00 0.00 N ATOM 549 CA ASP A 39 -3.034 -3.767 7.705 1.00 0.00 C ATOM 550 C ASP A 39 -4.387 -3.624 7.005 1.00 0.00 C ATOM 551 O ASP A 39 -4.830 -4.539 6.311 1.00 0.00 O ATOM 552 CB ASP A 39 -3.278 -3.734 9.215 1.00 0.00 C ATOM 553 CG ASP A 39 -4.018 -4.950 9.777 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.910 -6.022 9.144 1.00 0.00 O ATOM 555 OD2 ASP A 39 -4.675 -4.780 10.827 1.00 0.00 O ATOM 0 H ASP A 39 -1.651 -2.232 8.053 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.551 -4.707 7.437 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.317 -3.646 9.721 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.848 -2.837 9.456 1.00 0.00 H new ATOM 560 N ALA A 40 -5.005 -2.471 7.210 1.00 0.00 N ATOM 561 CA ALA A 40 -6.298 -2.197 6.606 1.00 0.00 C ATOM 562 C ALA A 40 -6.199 -2.385 5.091 1.00 0.00 C ATOM 563 O ALA A 40 -6.975 -3.138 4.504 1.00 0.00 O ATOM 564 CB ALA A 40 -6.752 -0.787 6.990 1.00 0.00 C ATOM 0 H ALA A 40 -4.635 -1.715 7.786 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.050 -2.894 6.976 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.722 -0.581 6.537 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.835 -0.714 8.074 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.023 -0.060 6.632 1.00 0.00 H new ATOM 570 N ALA A 41 -5.238 -1.690 4.502 1.00 0.00 N ATOM 571 CA ALA A 41 -5.027 -1.771 3.066 1.00 0.00 C ATOM 572 C ALA A 41 -5.041 -3.239 2.636 1.00 0.00 C ATOM 573 O ALA A 41 -5.850 -3.637 1.800 1.00 0.00 O ATOM 574 CB ALA A 41 -3.718 -1.068 2.701 1.00 0.00 C ATOM 0 H ALA A 41 -4.596 -1.068 4.993 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.829 -1.263 2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.560 -1.129 1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.771 -0.022 3.001 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.889 -1.552 3.217 1.00 0.00 H new ATOM 580 N VAL A 42 -4.134 -4.004 3.227 1.00 0.00 N ATOM 581 CA VAL A 42 -4.032 -5.420 2.915 1.00 0.00 C ATOM 582 C VAL A 42 -5.436 -6.021 2.826 1.00 0.00 C ATOM 583 O VAL A 42 -5.793 -6.629 1.818 1.00 0.00 O ATOM 584 CB VAL A 42 -3.145 -6.120 3.946 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.205 -7.640 3.779 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.703 -5.615 3.862 1.00 0.00 C ATOM 0 H VAL A 42 -3.464 -3.670 3.920 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.556 -5.564 1.945 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.527 -5.877 4.937 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.566 -8.113 4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.232 -7.980 3.913 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.860 -7.910 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.094 -6.129 4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.305 -5.814 2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.681 -4.542 4.054 1.00 0.00 H new ATOM 596 N GLU A 43 -6.195 -5.830 3.896 1.00 0.00 N ATOM 597 CA GLU A 43 -7.552 -6.346 3.952 1.00 0.00 C ATOM 598 C GLU A 43 -8.302 -6.010 2.661 1.00 0.00 C ATOM 599 O GLU A 43 -9.083 -6.819 2.164 1.00 0.00 O ATOM 600 CB GLU A 43 -8.295 -5.804 5.174 1.00 0.00 C ATOM 601 CG GLU A 43 -7.565 -6.173 6.468 1.00 0.00 C ATOM 602 CD GLU A 43 -8.541 -6.723 7.510 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.095 -7.813 7.249 1.00 0.00 O ATOM 604 OE2 GLU A 43 -8.711 -6.041 8.544 1.00 0.00 O ATOM 0 H GLU A 43 -5.896 -5.325 4.730 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.503 -7.431 4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.384 -4.720 5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.308 -6.206 5.196 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.796 -6.916 6.257 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.058 -5.294 6.867 1.00 0.00 H new ATOM 611 N LYS A 44 -8.037 -4.815 2.155 1.00 0.00 N ATOM 612 CA LYS A 44 -8.677 -4.361 0.932 1.00 0.00 C ATOM 613 C LYS A 44 -7.932 -4.940 -0.273 1.00 0.00 C ATOM 614 O LYS A 44 -8.512 -5.676 -1.070 1.00 0.00 O ATOM 615 CB LYS A 44 -8.780 -2.835 0.915 1.00 0.00 C ATOM 616 CG LYS A 44 -10.011 -2.360 1.690 1.00 0.00 C ATOM 617 CD LYS A 44 -9.636 -1.948 3.115 1.00 0.00 C ATOM 618 CE LYS A 44 -10.865 -1.948 4.027 1.00 0.00 C ATOM 619 NZ LYS A 44 -10.486 -1.569 5.407 1.00 0.00 N ATOM 0 H LYS A 44 -7.387 -4.147 2.570 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.702 -4.727 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.881 -2.401 1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.836 -2.482 -0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.468 -1.517 1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.755 -3.156 1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.886 -2.633 3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.187 -0.955 3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.610 -1.251 3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.324 -2.936 4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.331 -1.574 6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.792 -2.250 5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.068 -0.617 5.403 1.00 0.00 H new ATOM 633 N LEU A 45 -6.659 -4.586 -0.367 1.00 0.00 N ATOM 634 CA LEU A 45 -5.829 -5.062 -1.461 1.00 0.00 C ATOM 635 C LEU A 45 -6.148 -6.533 -1.735 1.00 0.00 C ATOM 636 O LEU A 45 -6.126 -6.973 -2.884 1.00 0.00 O ATOM 637 CB LEU A 45 -4.351 -4.797 -1.167 1.00 0.00 C ATOM 638 CG LEU A 45 -3.858 -3.373 -1.432 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.469 -3.153 -0.831 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.894 -3.051 -2.927 1.00 0.00 C ATOM 0 H LEU A 45 -6.182 -3.975 0.296 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.052 -4.512 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.161 -5.037 -0.121 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.753 -5.484 -1.766 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.536 -2.678 -0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.142 -2.133 -1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.509 -3.314 0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.764 -3.855 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.539 -2.033 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.253 -3.749 -3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.916 -3.141 -3.294 1.00 0.00 H new ATOM 652 N ARG A 46 -6.437 -7.253 -0.661 1.00 0.00 N ATOM 653 CA ARG A 46 -6.760 -8.665 -0.772 1.00 0.00 C ATOM 654 C ARG A 46 -8.131 -8.846 -1.427 1.00 0.00 C ATOM 655 O ARG A 46 -8.261 -9.569 -2.414 1.00 0.00 O ATOM 656 CB ARG A 46 -6.766 -9.338 0.602 1.00 0.00 C ATOM 657 CG ARG A 46 -5.339 -9.594 1.093 1.00 0.00 C ATOM 658 CD ARG A 46 -5.329 -10.595 2.251 1.00 0.00 C ATOM 659 NE ARG A 46 -4.409 -11.712 1.945 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.182 -12.745 2.769 1.00 0.00 C ATOM 661 NH1 ARG A 46 -4.806 -12.807 3.953 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.330 -13.714 2.409 1.00 0.00 N ATOM 0 H ARG A 46 -6.454 -6.885 0.290 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.994 -9.133 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.293 -8.707 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.310 -10.281 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.731 -9.975 0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.887 -8.656 1.415 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.018 -10.098 3.170 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.335 -10.978 2.421 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.917 -11.695 1.052 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.454 -12.068 4.227 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.633 -13.593 4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.854 -13.666 1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.157 -14.500 3.036 1.00 0.00 H new ATOM 676 N GLN A 47 -9.119 -8.178 -0.851 1.00 0.00 N ATOM 677 CA GLN A 47 -10.476 -8.257 -1.366 1.00 0.00 C ATOM 678 C GLN A 47 -10.473 -8.121 -2.890 1.00 0.00 C ATOM 679 O GLN A 47 -11.019 -8.969 -3.593 1.00 0.00 O ATOM 680 CB GLN A 47 -11.369 -7.194 -0.722 1.00 0.00 C ATOM 681 CG GLN A 47 -12.021 -7.727 0.556 1.00 0.00 C ATOM 682 CD GLN A 47 -13.065 -8.798 0.233 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.206 -8.511 -0.092 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.613 -10.044 0.341 1.00 0.00 N ATOM 0 H GLN A 47 -9.007 -7.579 -0.033 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.886 -9.233 -1.108 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.777 -6.308 -0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.141 -6.886 -1.427 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.257 -8.145 1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.492 -6.907 1.098 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.646 -10.214 0.618 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.233 -10.830 0.147 1.00 0.00 H new