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= -0.107 K(o=-0.11,f=-1.4!) USER MOD Single : A 12 GLN : amide:sc= -3.64! C(o=-3.6!,f=-6.6!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 144:sc= -2.04 (180deg=-4!) USER MOD Single : A 23 ASN : amide:sc= -1.91 K(o=-1.9,f=-0.25) USER MOD Single : A 27 ASN : amide:sc= 0.286 K(o=0.29,f=-3.5) USER MOD Single : A 29 GLN : amide:sc= -0.59 X(o=-0.59,f=-0.13) USER MOD Single : A 34 THR OG1 : rot -30:sc= -0.168 USER MOD Single : A 44 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.11) USER MOD Single : A 47 GLN : amide:sc= -0.0785 X(o=-0.078,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.506 7.652 1.439 1.00 0.00 N ATOM 84 CA PHE A 9 2.388 6.233 1.729 1.00 0.00 C ATOM 85 C PHE A 9 3.636 5.475 1.273 1.00 0.00 C ATOM 86 O PHE A 9 3.553 4.593 0.419 1.00 0.00 O ATOM 87 CB PHE A 9 1.178 5.716 0.949 1.00 0.00 C ATOM 88 CG PHE A 9 -0.090 6.551 1.143 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.653 6.656 2.377 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.655 7.187 0.082 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.829 7.430 2.557 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.831 7.961 0.262 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.394 8.066 1.496 1.00 0.00 C ATOM 0 HA PHE A 9 2.275 6.081 2.802 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.426 5.692 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.975 4.689 1.253 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.205 6.150 3.220 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.209 7.103 -0.898 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.275 7.514 3.537 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.279 8.467 -0.581 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.289 8.654 1.633 1.00 0.00 H new ATOM 103 N GLN A 10 4.764 5.846 1.861 1.00 0.00 N ATOM 104 CA GLN A 10 6.027 5.212 1.525 1.00 0.00 C ATOM 105 C GLN A 10 6.176 3.891 2.284 1.00 0.00 C ATOM 106 O GLN A 10 6.057 2.817 1.697 1.00 0.00 O ATOM 107 CB GLN A 10 7.204 6.146 1.815 1.00 0.00 C ATOM 108 CG GLN A 10 8.476 5.350 2.110 1.00 0.00 C ATOM 109 CD GLN A 10 9.725 6.175 1.791 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.736 7.016 0.908 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.773 5.888 2.558 1.00 0.00 N ATOM 0 H GLN A 10 4.829 6.578 2.568 1.00 0.00 H new ATOM 0 HA GLN A 10 6.031 4.998 0.456 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.371 6.802 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.965 6.785 2.665 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.489 5.054 3.159 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.481 4.433 1.520 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.696 5.172 3.280 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.654 6.384 2.424 1.00 0.00 H new ATOM 120 N VAL A 11 6.434 4.015 3.578 1.00 0.00 N ATOM 121 CA VAL A 11 6.601 2.845 4.422 1.00 0.00 C ATOM 122 C VAL A 11 5.561 1.791 4.037 1.00 0.00 C ATOM 123 O VAL A 11 5.909 0.649 3.739 1.00 0.00 O ATOM 124 CB VAL A 11 6.526 3.248 5.896 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.741 2.038 6.808 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.530 4.358 6.213 1.00 0.00 C ATOM 0 H VAL A 11 6.531 4.908 4.062 1.00 0.00 H new ATOM 0 HA VAL A 11 7.585 2.402 4.270 1.00 0.00 H new ATOM 0 HB VAL A 11 5.525 3.637 6.086 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.683 2.353 7.850 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.971 1.292 6.611 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.723 1.606 6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.456 4.626 7.267 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.540 4.008 5.998 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.311 5.233 5.600 1.00 0.00 H new ATOM 136 N GLN A 12 4.304 2.211 4.056 1.00 0.00 N ATOM 137 CA GLN A 12 3.211 1.318 3.713 1.00 0.00 C ATOM 138 C GLN A 12 3.453 0.686 2.341 1.00 0.00 C ATOM 139 O GLN A 12 3.234 -0.510 2.157 1.00 0.00 O ATOM 140 CB GLN A 12 1.870 2.053 3.750 1.00 0.00 C ATOM 141 CG GLN A 12 1.505 2.458 5.179 1.00 0.00 C ATOM 142 CD GLN A 12 1.333 3.974 5.293 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.520 4.719 4.345 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.967 4.388 6.503 1.00 0.00 N ATOM 0 H GLN A 12 4.019 3.158 4.304 1.00 0.00 H new ATOM 0 HA GLN A 12 3.171 0.522 4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.920 2.940 3.119 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.089 1.413 3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.582 1.960 5.477 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.283 2.124 5.865 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.827 3.711 7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.826 5.382 6.681 1.00 0.00 H new ATOM 153 N LEU A 13 3.900 1.519 1.412 1.00 0.00 N ATOM 154 CA LEU A 13 4.174 1.056 0.062 1.00 0.00 C ATOM 155 C LEU A 13 5.372 0.105 0.086 1.00 0.00 C ATOM 156 O LEU A 13 5.467 -0.800 -0.741 1.00 0.00 O ATOM 157 CB LEU A 13 4.351 2.245 -0.885 1.00 0.00 C ATOM 158 CG LEU A 13 3.064 2.845 -1.456 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.344 4.177 -2.155 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.358 1.850 -2.379 1.00 0.00 C ATOM 0 H LEU A 13 4.079 2.511 1.568 1.00 0.00 H new ATOM 0 HA LEU A 13 3.327 0.491 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.890 3.030 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.982 1.931 -1.716 1.00 0.00 H new ATOM 0 HG LEU A 13 2.386 3.052 -0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.413 4.582 -2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.770 4.881 -1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.048 4.018 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.447 2.301 -2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.019 1.589 -3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.105 0.950 -1.818 1.00 0.00 H new ATOM 172 N GLU A 14 6.257 0.344 1.043 1.00 0.00 N ATOM 173 CA GLU A 14 7.446 -0.480 1.186 1.00 0.00 C ATOM 174 C GLU A 14 7.071 -1.864 1.720 1.00 0.00 C ATOM 175 O GLU A 14 7.434 -2.880 1.131 1.00 0.00 O ATOM 176 CB GLU A 14 8.477 0.197 2.091 1.00 0.00 C ATOM 177 CG GLU A 14 9.336 -0.841 2.815 1.00 0.00 C ATOM 178 CD GLU A 14 10.712 -0.269 3.162 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.795 0.419 4.202 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.650 -0.533 2.378 1.00 0.00 O ATOM 0 H GLU A 14 6.175 1.096 1.727 1.00 0.00 H new ATOM 0 HA GLU A 14 7.900 -0.602 0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.115 0.851 1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.968 0.826 2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.832 -1.163 3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.453 -1.724 2.186 1.00 0.00 H new ATOM 187 N GLN A 15 6.349 -1.858 2.831 1.00 0.00 N ATOM 188 CA GLN A 15 5.921 -3.100 3.452 1.00 0.00 C ATOM 189 C GLN A 15 5.072 -3.917 2.475 1.00 0.00 C ATOM 190 O GLN A 15 5.232 -5.132 2.375 1.00 0.00 O ATOM 191 CB GLN A 15 5.157 -2.830 4.749 1.00 0.00 C ATOM 192 CG GLN A 15 6.117 -2.691 5.933 1.00 0.00 C ATOM 193 CD GLN A 15 5.390 -2.924 7.259 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.424 -4.000 7.834 1.00 0.00 O ATOM 195 NE2 GLN A 15 4.732 -1.860 7.710 1.00 0.00 N ATOM 0 H GLN A 15 6.050 -1.013 3.317 1.00 0.00 H new ATOM 0 HA GLN A 15 6.808 -3.681 3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.568 -1.919 4.645 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.456 -3.643 4.938 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.932 -3.407 5.831 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.564 -1.697 5.929 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.745 -0.989 7.179 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.214 -1.915 8.587 1.00 0.00 H new ATOM 204 N LEU A 16 4.188 -3.216 1.780 1.00 0.00 N ATOM 205 CA LEU A 16 3.314 -3.861 0.815 1.00 0.00 C ATOM 206 C LEU A 16 4.160 -4.473 -0.303 1.00 0.00 C ATOM 207 O LEU A 16 4.009 -5.650 -0.627 1.00 0.00 O ATOM 208 CB LEU A 16 2.251 -2.880 0.316 1.00 0.00 C ATOM 209 CG LEU A 16 1.216 -2.430 1.349 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.452 -1.198 0.859 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.275 -3.579 1.718 1.00 0.00 C ATOM 0 H LEU A 16 4.058 -2.208 1.866 1.00 0.00 H new ATOM 0 HA LEU A 16 2.765 -4.678 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.755 -1.995 -0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.724 -3.340 -0.520 1.00 0.00 H new ATOM 0 HG LEU A 16 1.743 -2.141 2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.277 -0.899 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.152 -0.380 0.687 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.064 -1.436 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.451 -3.233 2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.248 -3.922 0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.853 -4.402 2.138 1.00 0.00 H new ATOM 223 N ARG A 17 5.031 -3.646 -0.862 1.00 0.00 N ATOM 224 CA ARG A 17 5.901 -4.092 -1.938 1.00 0.00 C ATOM 225 C ARG A 17 6.385 -5.519 -1.673 1.00 0.00 C ATOM 226 O ARG A 17 6.304 -6.378 -2.549 1.00 0.00 O ATOM 227 CB ARG A 17 7.113 -3.169 -2.084 1.00 0.00 C ATOM 228 CG ARG A 17 7.644 -3.185 -3.519 1.00 0.00 C ATOM 229 CD ARG A 17 7.991 -1.772 -3.991 1.00 0.00 C ATOM 230 NE ARG A 17 8.688 -1.831 -5.296 1.00 0.00 N ATOM 231 CZ ARG A 17 8.068 -1.994 -6.472 1.00 0.00 C ATOM 232 NH1 ARG A 17 6.734 -2.114 -6.515 1.00 0.00 N ATOM 233 NH2 ARG A 17 8.781 -2.036 -7.606 1.00 0.00 N ATOM 0 H ARG A 17 5.153 -2.670 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 17 5.325 -4.066 -2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.836 -2.152 -1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.899 -3.484 -1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.529 -3.819 -3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.897 -3.621 -4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.083 -1.176 -4.081 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.624 -1.278 -3.253 1.00 0.00 H new ATOM 0 HE ARG A 17 9.704 -1.742 -5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.191 -2.081 -5.652 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.262 -2.238 -7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.796 -1.944 -7.574 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.308 -2.160 -8.501 1.00 0.00 H new ATOM 247 N SER A 18 6.877 -5.727 -0.461 1.00 0.00 N ATOM 248 CA SER A 18 7.374 -7.035 -0.069 1.00 0.00 C ATOM 249 C SER A 18 6.270 -8.083 -0.229 1.00 0.00 C ATOM 250 O SER A 18 6.454 -9.084 -0.920 1.00 0.00 O ATOM 251 CB SER A 18 7.888 -7.021 1.372 1.00 0.00 C ATOM 252 OG SER A 18 9.145 -7.680 1.496 1.00 0.00 O ATOM 0 H SER A 18 6.942 -5.012 0.263 1.00 0.00 H new ATOM 0 HA SER A 18 8.209 -7.293 -0.720 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.984 -5.990 1.713 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.159 -7.505 2.022 1.00 0.00 H new ATOM 0 HG SER A 18 9.440 -7.648 2.430 1.00 0.00 H new ATOM 258 N MET A 19 5.147 -7.817 0.423 1.00 0.00 N ATOM 259 CA MET A 19 4.014 -8.725 0.362 1.00 0.00 C ATOM 260 C MET A 19 3.749 -9.176 -1.076 1.00 0.00 C ATOM 261 O MET A 19 3.191 -10.249 -1.301 1.00 0.00 O ATOM 262 CB MET A 19 2.770 -8.026 0.916 1.00 0.00 C ATOM 263 CG MET A 19 2.721 -8.123 2.442 1.00 0.00 C ATOM 264 SD MET A 19 1.313 -9.096 2.947 1.00 0.00 S ATOM 265 CE MET A 19 0.338 -7.836 3.752 1.00 0.00 C ATOM 0 H MET A 19 4.998 -6.986 0.996 1.00 0.00 H new ATOM 0 HA MET A 19 4.245 -9.605 0.962 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.772 -6.979 0.614 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.874 -8.478 0.490 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.639 -8.576 2.815 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.658 -7.125 2.876 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.720 -8.020 3.565 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.526 -7.861 4.825 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.612 -6.857 3.358 1.00 0.00 H new ATOM 275 N GLY A 20 4.162 -8.334 -2.012 1.00 0.00 N ATOM 276 CA GLY A 20 3.977 -8.632 -3.422 1.00 0.00 C ATOM 277 C GLY A 20 2.946 -7.692 -4.050 1.00 0.00 C ATOM 278 O GLY A 20 2.297 -8.045 -5.034 1.00 0.00 O ATOM 0 H GLY A 20 4.624 -7.445 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.928 -8.536 -3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.651 -9.666 -3.539 1.00 0.00 H new ATOM 282 N PHE A 21 2.828 -6.514 -3.456 1.00 0.00 N ATOM 283 CA PHE A 21 1.888 -5.520 -3.946 1.00 0.00 C ATOM 284 C PHE A 21 2.577 -4.528 -4.885 1.00 0.00 C ATOM 285 O PHE A 21 2.812 -3.379 -4.516 1.00 0.00 O ATOM 286 CB PHE A 21 1.359 -4.765 -2.725 1.00 0.00 C ATOM 287 CG PHE A 21 0.389 -5.576 -1.863 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.759 -6.062 -2.407 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.674 -5.810 -0.554 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.660 -6.815 -1.607 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.227 -6.562 0.245 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.374 -7.049 -0.298 1.00 0.00 C ATOM 0 H PHE A 21 3.368 -6.225 -2.640 1.00 0.00 H new ATOM 0 HA PHE A 21 1.087 -6.008 -4.502 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.203 -4.454 -2.109 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.858 -3.857 -3.061 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.986 -5.876 -3.446 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.586 -5.424 -0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.572 -7.201 -2.038 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.001 -6.747 1.285 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.058 -7.622 0.310 1.00 0.00 H new ATOM 302 N LEU A 22 2.881 -5.009 -6.082 1.00 0.00 N ATOM 303 CA LEU A 22 3.539 -4.179 -7.077 1.00 0.00 C ATOM 304 C LEU A 22 2.483 -3.396 -7.860 1.00 0.00 C ATOM 305 O LEU A 22 2.497 -3.388 -9.090 1.00 0.00 O ATOM 306 CB LEU A 22 4.456 -5.027 -7.960 1.00 0.00 C ATOM 307 CG LEU A 22 5.239 -6.133 -7.248 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.698 -5.674 -5.862 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.424 -7.426 -7.182 1.00 0.00 C ATOM 0 H LEU A 22 2.684 -5.963 -6.385 1.00 0.00 H new ATOM 0 HA LEU A 22 4.187 -3.447 -6.595 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.852 -5.484 -8.744 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.168 -4.364 -8.452 1.00 0.00 H new ATOM 0 HG LEU A 22 6.135 -6.346 -7.830 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.252 -6.478 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.341 -4.800 -5.963 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.828 -5.417 -5.257 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.003 -8.195 -6.671 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.499 -7.245 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.189 -7.760 -8.193 1.00 0.00 H new ATOM 321 N ASN A 23 1.593 -2.757 -7.115 1.00 0.00 N ATOM 322 CA ASN A 23 0.532 -1.973 -7.724 1.00 0.00 C ATOM 323 C ASN A 23 0.408 -0.635 -6.992 1.00 0.00 C ATOM 324 O ASN A 23 -0.631 -0.339 -6.406 1.00 0.00 O ATOM 325 CB ASN A 23 -0.813 -2.694 -7.623 1.00 0.00 C ATOM 326 CG ASN A 23 -1.675 -2.424 -8.858 1.00 0.00 C ATOM 327 OD1 ASN A 23 -2.422 -3.269 -9.322 1.00 0.00 O ATOM 328 ND2 ASN A 23 -1.529 -1.202 -9.362 1.00 0.00 N ATOM 0 H ASN A 23 1.585 -2.766 -6.095 1.00 0.00 H new ATOM 0 HA ASN A 23 0.783 -1.824 -8.774 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.648 -3.766 -7.518 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.340 -2.364 -6.728 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.060 -0.924 -10.187 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.886 -0.543 -8.924 1.00 0.00 H new ATOM 335 N ARG A 24 1.483 0.137 -7.051 1.00 0.00 N ATOM 336 CA ARG A 24 1.508 1.436 -6.401 1.00 0.00 C ATOM 337 C ARG A 24 0.153 2.130 -6.551 1.00 0.00 C ATOM 338 O ARG A 24 -0.521 2.405 -5.559 1.00 0.00 O ATOM 339 CB ARG A 24 2.599 2.329 -6.996 1.00 0.00 C ATOM 340 CG ARG A 24 3.069 3.371 -5.980 1.00 0.00 C ATOM 341 CD ARG A 24 4.563 3.220 -5.690 1.00 0.00 C ATOM 342 NE ARG A 24 5.175 4.551 -5.478 1.00 0.00 N ATOM 343 CZ ARG A 24 5.472 5.407 -6.465 1.00 0.00 C ATOM 344 NH1 ARG A 24 5.215 5.078 -7.738 1.00 0.00 N ATOM 345 NH2 ARG A 24 6.026 6.594 -6.179 1.00 0.00 N ATOM 0 H ARG A 24 2.343 -0.112 -7.539 1.00 0.00 H new ATOM 0 HA ARG A 24 1.723 1.274 -5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.444 1.716 -7.311 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.219 2.830 -7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.869 4.372 -6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.503 3.263 -5.055 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.709 2.599 -4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.054 2.713 -6.521 1.00 0.00 H new ATOM 0 HE ARG A 24 5.384 4.834 -4.521 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.793 4.175 -7.956 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.441 5.730 -8.489 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.221 6.845 -5.210 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.252 7.246 -6.930 1.00 0.00 H new ATOM 359 N GLU A 25 -0.207 2.394 -7.799 1.00 0.00 N ATOM 360 CA GLU A 25 -1.469 3.051 -8.091 1.00 0.00 C ATOM 361 C GLU A 25 -2.572 2.512 -7.177 1.00 0.00 C ATOM 362 O GLU A 25 -3.191 3.270 -6.432 1.00 0.00 O ATOM 363 CB GLU A 25 -1.847 2.882 -9.564 1.00 0.00 C ATOM 364 CG GLU A 25 -2.537 4.138 -10.100 1.00 0.00 C ATOM 365 CD GLU A 25 -3.536 3.786 -11.204 1.00 0.00 C ATOM 366 OE1 GLU A 25 -4.454 2.991 -10.907 1.00 0.00 O ATOM 367 OE2 GLU A 25 -3.359 4.319 -12.321 1.00 0.00 O ATOM 0 H GLU A 25 0.354 2.164 -8.619 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.354 4.118 -7.899 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.952 2.675 -10.151 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.508 2.023 -9.677 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.053 4.649 -9.287 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.790 4.830 -10.488 1.00 0.00 H new ATOM 374 N ALA A 26 -2.784 1.207 -7.265 1.00 0.00 N ATOM 375 CA ALA A 26 -3.801 0.558 -6.456 1.00 0.00 C ATOM 376 C ALA A 26 -3.466 0.748 -4.975 1.00 0.00 C ATOM 377 O ALA A 26 -4.277 1.275 -4.214 1.00 0.00 O ATOM 378 CB ALA A 26 -3.899 -0.918 -6.846 1.00 0.00 C ATOM 0 H ALA A 26 -2.269 0.582 -7.884 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.778 1.008 -6.634 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.662 -1.405 -6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.167 -0.999 -7.899 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.938 -1.403 -6.678 1.00 0.00 H new ATOM 384 N ASN A 27 -2.271 0.309 -4.610 1.00 0.00 N ATOM 385 CA ASN A 27 -1.819 0.425 -3.234 1.00 0.00 C ATOM 386 C ASN A 27 -2.185 1.809 -2.696 1.00 0.00 C ATOM 387 O ASN A 27 -2.813 1.924 -1.644 1.00 0.00 O ATOM 388 CB ASN A 27 -0.300 0.267 -3.137 1.00 0.00 C ATOM 389 CG ASN A 27 0.150 -1.077 -3.716 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.625 -2.007 -3.868 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.441 -1.126 -4.028 1.00 0.00 N ATOM 0 H ASN A 27 -1.601 -0.128 -5.243 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.301 -0.362 -2.654 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.189 1.080 -3.674 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.011 0.341 -2.095 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.839 -1.979 -4.421 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.034 -0.310 -3.875 1.00 0.00 H new ATOM 398 N LEU A 28 -1.778 2.826 -3.441 1.00 0.00 N ATOM 399 CA LEU A 28 -2.055 4.198 -3.052 1.00 0.00 C ATOM 400 C LEU A 28 -3.547 4.344 -2.744 1.00 0.00 C ATOM 401 O LEU A 28 -3.929 4.557 -1.595 1.00 0.00 O ATOM 402 CB LEU A 28 -1.550 5.170 -4.120 1.00 0.00 C ATOM 403 CG LEU A 28 -1.081 6.536 -3.615 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.444 6.646 -3.665 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.763 7.669 -4.385 1.00 0.00 C ATOM 0 H LEU A 28 -1.258 2.727 -4.313 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.514 4.453 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.724 4.698 -4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.347 5.327 -4.846 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.376 6.633 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.750 7.627 -3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.885 5.872 -3.038 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.785 6.518 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.412 8.629 -4.006 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.521 7.586 -5.444 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.843 7.600 -4.253 1.00 0.00 H new ATOM 417 N GLN A 29 -4.349 4.224 -3.792 1.00 0.00 N ATOM 418 CA GLN A 29 -5.790 4.340 -3.648 1.00 0.00 C ATOM 419 C GLN A 29 -6.254 3.640 -2.368 1.00 0.00 C ATOM 420 O GLN A 29 -6.887 4.258 -1.513 1.00 0.00 O ATOM 421 CB GLN A 29 -6.511 3.776 -4.873 1.00 0.00 C ATOM 422 CG GLN A 29 -6.191 4.597 -6.124 1.00 0.00 C ATOM 423 CD GLN A 29 -6.825 5.987 -6.045 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.002 6.176 -6.305 1.00 0.00 O ATOM 425 NE2 GLN A 29 -5.982 6.946 -5.672 1.00 0.00 N ATOM 0 H GLN A 29 -4.028 4.048 -4.744 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.044 5.397 -3.573 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.214 2.739 -5.029 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.587 3.777 -4.699 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.111 4.692 -6.234 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.557 4.076 -7.009 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.009 6.719 -5.469 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.309 7.909 -5.589 1.00 0.00 H new ATOM 434 N ALA A 30 -5.921 2.361 -2.277 1.00 0.00 N ATOM 435 CA ALA A 30 -6.295 1.571 -1.117 1.00 0.00 C ATOM 436 C ALA A 30 -5.860 2.302 0.155 1.00 0.00 C ATOM 437 O ALA A 30 -6.671 2.535 1.049 1.00 0.00 O ATOM 438 CB ALA A 30 -5.676 0.176 -1.228 1.00 0.00 C ATOM 0 H ALA A 30 -5.396 1.852 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.377 1.445 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.957 -0.417 -0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.039 -0.312 -2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.590 0.262 -1.274 1.00 0.00 H new ATOM 444 N LEU A 31 -4.580 2.644 0.194 1.00 0.00 N ATOM 445 CA LEU A 31 -4.028 3.344 1.341 1.00 0.00 C ATOM 446 C LEU A 31 -4.820 4.631 1.578 1.00 0.00 C ATOM 447 O LEU A 31 -5.197 4.932 2.710 1.00 0.00 O ATOM 448 CB LEU A 31 -2.526 3.572 1.157 1.00 0.00 C ATOM 449 CG LEU A 31 -1.621 2.383 1.489 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.328 2.434 0.674 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.349 2.304 2.992 1.00 0.00 C ATOM 0 H LEU A 31 -3.910 2.449 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.128 2.738 2.241 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.347 3.861 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.228 4.415 1.780 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.142 1.468 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.297 1.578 0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.567 2.405 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.209 3.355 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.704 1.451 3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.858 3.220 3.321 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.291 2.185 3.527 1.00 0.00 H new ATOM 463 N ILE A 32 -5.050 5.355 0.493 1.00 0.00 N ATOM 464 CA ILE A 32 -5.791 6.602 0.569 1.00 0.00 C ATOM 465 C ILE A 32 -7.125 6.356 1.277 1.00 0.00 C ATOM 466 O ILE A 32 -7.509 7.114 2.166 1.00 0.00 O ATOM 467 CB ILE A 32 -5.939 7.223 -0.822 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.572 7.568 -1.416 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.871 8.436 -0.785 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.638 7.627 -2.944 1.00 0.00 C ATOM 0 H ILE A 32 -4.736 5.102 -0.444 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.244 7.334 1.164 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.399 6.484 -1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.233 8.528 -1.026 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.839 6.822 -1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.959 8.858 -1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.856 8.128 -0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.463 9.187 -0.109 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.654 7.874 -3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.954 6.659 -3.332 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.354 8.391 -3.248 1.00 0.00 H new ATOM 482 N ALA A 33 -7.794 5.293 0.857 1.00 0.00 N ATOM 483 CA ALA A 33 -9.077 4.937 1.440 1.00 0.00 C ATOM 484 C ALA A 33 -8.924 4.806 2.956 1.00 0.00 C ATOM 485 O ALA A 33 -9.552 5.546 3.713 1.00 0.00 O ATOM 486 CB ALA A 33 -9.592 3.650 0.793 1.00 0.00 C ATOM 0 H ALA A 33 -7.472 4.666 0.120 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.815 5.716 1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.554 3.383 1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.711 3.804 -0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.878 2.845 0.967 1.00 0.00 H new ATOM 492 N THR A 34 -8.086 3.861 3.355 1.00 0.00 N ATOM 493 CA THR A 34 -7.843 3.624 4.768 1.00 0.00 C ATOM 494 C THR A 34 -7.391 4.914 5.455 1.00 0.00 C ATOM 495 O THR A 34 -7.896 5.265 6.520 1.00 0.00 O ATOM 496 CB THR A 34 -6.829 2.484 4.889 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.688 2.958 4.180 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.257 1.236 4.115 1.00 0.00 C ATOM 0 H THR A 34 -7.567 3.250 2.725 1.00 0.00 H new ATOM 0 HA THR A 34 -8.756 3.322 5.281 1.00 0.00 H new ATOM 0 HB THR A 34 -6.692 2.230 5.940 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.975 3.565 3.466 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.503 0.458 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.212 0.878 4.501 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.362 1.481 3.058 1.00 0.00 H new ATOM 506 N GLY A 35 -6.444 5.586 4.817 1.00 0.00 N ATOM 507 CA GLY A 35 -5.918 6.830 5.353 1.00 0.00 C ATOM 508 C GLY A 35 -4.446 6.681 5.742 1.00 0.00 C ATOM 509 O GLY A 35 -3.965 7.367 6.643 1.00 0.00 O ATOM 0 H GLY A 35 -6.027 5.292 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.024 7.623 4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.500 7.129 6.225 1.00 0.00 H new ATOM 513 N GLY A 36 -3.771 5.779 5.045 1.00 0.00 N ATOM 514 CA GLY A 36 -2.364 5.530 5.306 1.00 0.00 C ATOM 515 C GLY A 36 -2.184 4.372 6.290 1.00 0.00 C ATOM 516 O GLY A 36 -1.418 4.478 7.246 1.00 0.00 O ATOM 0 H GLY A 36 -4.173 5.211 4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.852 5.300 4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.901 6.430 5.710 1.00 0.00 H new ATOM 520 N ASP A 37 -2.905 3.293 6.021 1.00 0.00 N ATOM 521 CA ASP A 37 -2.835 2.117 6.871 1.00 0.00 C ATOM 522 C ASP A 37 -2.492 0.895 6.016 1.00 0.00 C ATOM 523 O ASP A 37 -2.971 0.767 4.890 1.00 0.00 O ATOM 524 CB ASP A 37 -4.177 1.852 7.557 1.00 0.00 C ATOM 525 CG ASP A 37 -4.085 1.110 8.891 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.191 1.477 9.685 1.00 0.00 O ATOM 527 OD2 ASP A 37 -4.911 0.193 9.089 1.00 0.00 O ATOM 0 H ASP A 37 -3.540 3.209 5.227 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.071 2.294 7.629 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.678 2.806 7.723 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.806 1.275 6.880 1.00 0.00 H new ATOM 532 N VAL A 38 -1.666 0.028 6.583 1.00 0.00 N ATOM 533 CA VAL A 38 -1.254 -1.179 5.887 1.00 0.00 C ATOM 534 C VAL A 38 -2.225 -2.313 6.222 1.00 0.00 C ATOM 535 O VAL A 38 -2.839 -2.894 5.329 1.00 0.00 O ATOM 536 CB VAL A 38 0.198 -1.513 6.233 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.556 -2.932 5.786 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.157 -0.488 5.624 1.00 0.00 C ATOM 0 H VAL A 38 -1.271 0.138 7.517 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.290 -1.029 4.808 1.00 0.00 H new ATOM 0 HB VAL A 38 0.303 -1.467 7.317 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.594 -3.144 6.044 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.096 -3.647 6.288 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.426 -3.017 4.707 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.183 -0.749 5.885 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.048 -0.487 4.539 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.925 0.503 6.013 1.00 0.00 H new ATOM 548 N ASP A 39 -2.334 -2.593 7.513 1.00 0.00 N ATOM 549 CA ASP A 39 -3.219 -3.647 7.977 1.00 0.00 C ATOM 550 C ASP A 39 -4.552 -3.553 7.233 1.00 0.00 C ATOM 551 O ASP A 39 -5.003 -4.528 6.634 1.00 0.00 O ATOM 552 CB ASP A 39 -3.503 -3.508 9.474 1.00 0.00 C ATOM 553 CG ASP A 39 -3.847 -4.815 10.192 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.168 -5.821 9.894 1.00 0.00 O ATOM 555 OD2 ASP A 39 -4.781 -4.778 11.022 1.00 0.00 O ATOM 0 H ASP A 39 -1.824 -2.108 8.251 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.731 -4.603 7.789 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.630 -3.066 9.954 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.329 -2.809 9.608 1.00 0.00 H new ATOM 560 N ALA A 40 -5.146 -2.370 7.294 1.00 0.00 N ATOM 561 CA ALA A 40 -6.418 -2.135 6.633 1.00 0.00 C ATOM 562 C ALA A 40 -6.238 -2.289 5.122 1.00 0.00 C ATOM 563 O ALA A 40 -6.960 -3.051 4.481 1.00 0.00 O ATOM 564 CB ALA A 40 -6.947 -0.753 7.020 1.00 0.00 C ATOM 0 H ALA A 40 -4.769 -1.563 7.792 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.158 -2.868 6.953 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.901 -0.577 6.524 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.085 -0.706 8.100 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.232 0.010 6.712 1.00 0.00 H new ATOM 570 N ALA A 41 -5.271 -1.552 4.595 1.00 0.00 N ATOM 571 CA ALA A 41 -4.987 -1.596 3.171 1.00 0.00 C ATOM 572 C ALA A 41 -4.961 -3.054 2.706 1.00 0.00 C ATOM 573 O ALA A 41 -5.607 -3.406 1.720 1.00 0.00 O ATOM 574 CB ALA A 41 -3.670 -0.871 2.889 1.00 0.00 C ATOM 0 H ALA A 41 -4.674 -0.921 5.129 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.767 -1.083 2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.458 -0.905 1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.750 0.167 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.862 -1.358 3.435 1.00 0.00 H new ATOM 580 N VAL A 42 -4.208 -3.861 3.437 1.00 0.00 N ATOM 581 CA VAL A 42 -4.090 -5.273 3.112 1.00 0.00 C ATOM 582 C VAL A 42 -5.487 -5.874 2.951 1.00 0.00 C ATOM 583 O VAL A 42 -5.792 -6.479 1.924 1.00 0.00 O ATOM 584 CB VAL A 42 -3.251 -5.986 4.175 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.407 -7.504 4.068 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.780 -5.577 4.078 1.00 0.00 C ATOM 0 H VAL A 42 -3.673 -3.565 4.253 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.569 -5.404 2.164 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.619 -5.680 5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.801 -7.987 4.834 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.454 -7.773 4.210 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.078 -7.835 3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.206 -6.098 4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.393 -5.840 3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.691 -4.501 4.227 1.00 0.00 H new ATOM 596 N GLU A 43 -6.300 -5.686 3.980 1.00 0.00 N ATOM 597 CA GLU A 43 -7.658 -6.202 3.965 1.00 0.00 C ATOM 598 C GLU A 43 -8.355 -5.824 2.657 1.00 0.00 C ATOM 599 O GLU A 43 -9.184 -6.579 2.150 1.00 0.00 O ATOM 600 CB GLU A 43 -8.450 -5.698 5.174 1.00 0.00 C ATOM 601 CG GLU A 43 -8.016 -6.418 6.452 1.00 0.00 C ATOM 602 CD GLU A 43 -9.041 -7.477 6.860 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.240 -8.414 6.056 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.603 -7.327 7.966 1.00 0.00 O ATOM 0 H GLU A 43 -6.044 -5.183 4.830 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.613 -7.289 4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.301 -4.624 5.289 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.515 -5.856 5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.045 -6.888 6.297 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.895 -5.694 7.258 1.00 0.00 H new ATOM 611 N LYS A 44 -7.994 -4.655 2.147 1.00 0.00 N ATOM 612 CA LYS A 44 -8.575 -4.168 0.908 1.00 0.00 C ATOM 613 C LYS A 44 -7.826 -4.781 -0.277 1.00 0.00 C ATOM 614 O LYS A 44 -8.417 -5.488 -1.092 1.00 0.00 O ATOM 615 CB LYS A 44 -8.601 -2.638 0.893 1.00 0.00 C ATOM 616 CG LYS A 44 -9.798 -2.103 1.682 1.00 0.00 C ATOM 617 CD LYS A 44 -9.424 -1.855 3.145 1.00 0.00 C ATOM 618 CE LYS A 44 -10.661 -1.510 3.976 1.00 0.00 C ATOM 619 NZ LYS A 44 -10.455 -1.887 5.392 1.00 0.00 N ATOM 0 H LYS A 44 -7.306 -4.031 2.570 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.615 -4.483 0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.676 -2.251 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.650 -2.281 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.150 -1.175 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.621 -2.816 1.629 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.941 -2.742 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.702 -1.041 3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.869 -0.442 3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.531 -2.031 3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.025 -1.267 6.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.746 -2.875 5.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.449 -1.784 5.636 1.00 0.00 H new ATOM 633 N LEU A 45 -6.535 -4.489 -0.335 1.00 0.00 N ATOM 634 CA LEU A 45 -5.698 -5.003 -1.407 1.00 0.00 C ATOM 635 C LEU A 45 -6.005 -6.487 -1.620 1.00 0.00 C ATOM 636 O LEU A 45 -6.093 -6.949 -2.757 1.00 0.00 O ATOM 637 CB LEU A 45 -4.223 -4.716 -1.120 1.00 0.00 C ATOM 638 CG LEU A 45 -3.739 -3.302 -1.450 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.394 -3.013 -0.781 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.686 -3.080 -2.963 1.00 0.00 C ATOM 0 H LEU A 45 -6.048 -3.903 0.343 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.922 -4.492 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.035 -4.906 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.619 -5.427 -1.684 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.459 -2.591 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.073 -2.002 -1.032 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.499 -3.103 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.651 -3.728 -1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.339 -2.068 -3.170 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.000 -3.798 -3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.681 -3.216 -3.386 1.00 0.00 H new ATOM 652 N ARG A 46 -6.160 -7.192 -0.509 1.00 0.00 N ATOM 653 CA ARG A 46 -6.456 -8.614 -0.561 1.00 0.00 C ATOM 654 C ARG A 46 -7.780 -8.855 -1.289 1.00 0.00 C ATOM 655 O ARG A 46 -7.835 -9.627 -2.245 1.00 0.00 O ATOM 656 CB ARG A 46 -6.539 -9.210 0.846 1.00 0.00 C ATOM 657 CG ARG A 46 -5.146 -9.356 1.462 1.00 0.00 C ATOM 658 CD ARG A 46 -5.220 -10.049 2.824 1.00 0.00 C ATOM 659 NE ARG A 46 -5.296 -11.516 2.643 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.292 -12.268 2.172 1.00 0.00 C ATOM 661 NH1 ARG A 46 -3.128 -11.696 1.833 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.451 -13.592 2.040 1.00 0.00 N ATOM 0 H ARG A 46 -6.086 -6.806 0.432 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.646 -9.102 -1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.156 -8.572 1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.026 -10.184 0.804 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.506 -9.930 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.689 -8.373 1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.344 -9.793 3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.093 -9.697 3.373 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.167 -11.984 2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.007 -10.688 1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.364 -12.269 1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.336 -14.028 2.298 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.687 -14.164 1.681 1.00 0.00 H new ATOM 676 N GLN A 47 -8.814 -8.181 -0.808 1.00 0.00 N ATOM 677 CA GLN A 47 -10.134 -8.312 -1.401 1.00 0.00 C ATOM 678 C GLN A 47 -10.054 -8.140 -2.919 1.00 0.00 C ATOM 679 O GLN A 47 -10.506 -9.004 -3.669 1.00 0.00 O ATOM 680 CB GLN A 47 -11.113 -7.309 -0.787 1.00 0.00 C ATOM 681 CG GLN A 47 -11.979 -7.974 0.285 1.00 0.00 C ATOM 682 CD GLN A 47 -13.073 -8.835 -0.350 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.039 -8.343 -0.910 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.868 -10.144 -0.232 1.00 0.00 N ATOM 0 H GLN A 47 -8.764 -7.542 -0.014 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.508 -9.313 -1.188 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.561 -6.478 -0.349 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -11.750 -6.893 -1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.354 -8.591 0.931 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.433 -7.210 0.916 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.038 -10.489 0.249 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.541 -10.803 -0.623 1.00 0.00 H new