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 K(o=0,f=-0.54) USER MOD Single : A 12 GLN : amide:sc= -3.66! C(o=-3.7!,f=-8.1!) USER MOD Single : A 15 GLN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 162:sc= -6.53! (180deg=-7.46!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -4.61! C(o=-4.6!,f=-7.6!) USER MOD Single : A 29 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot -174:sc= -0.282 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.967 X(o=-0.97,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.623 7.880 1.503 1.00 0.00 N ATOM 84 CA PHE A 9 2.519 6.480 1.879 1.00 0.00 C ATOM 85 C PHE A 9 3.690 5.672 1.316 1.00 0.00 C ATOM 86 O PHE A 9 3.487 4.712 0.574 1.00 0.00 O ATOM 87 CB PHE A 9 1.215 5.952 1.278 1.00 0.00 C ATOM 88 CG PHE A 9 -0.010 6.813 1.594 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.337 7.082 2.887 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.772 7.309 0.583 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.473 7.881 3.180 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.909 8.108 0.877 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.235 8.377 2.169 1.00 0.00 C ATOM 0 HA PHE A 9 2.535 6.384 2.965 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.328 5.882 0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.040 4.941 1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.268 6.688 3.690 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.513 7.095 -0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.732 8.095 4.206 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.514 8.502 0.074 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.099 8.985 2.392 1.00 0.00 H new ATOM 103 N GLN A 10 4.890 6.090 1.691 1.00 0.00 N ATOM 104 CA GLN A 10 6.093 5.418 1.233 1.00 0.00 C ATOM 105 C GLN A 10 6.299 4.113 2.006 1.00 0.00 C ATOM 106 O GLN A 10 6.133 3.027 1.454 1.00 0.00 O ATOM 107 CB GLN A 10 7.315 6.330 1.362 1.00 0.00 C ATOM 108 CG GLN A 10 8.594 5.512 1.549 1.00 0.00 C ATOM 109 CD GLN A 10 9.822 6.304 1.097 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.814 7.521 1.020 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.876 5.546 0.803 1.00 0.00 N ATOM 0 H GLN A 10 5.054 6.886 2.307 1.00 0.00 H new ATOM 0 HA GLN A 10 5.971 5.177 0.177 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.404 6.952 0.471 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.183 7.003 2.209 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.702 5.234 2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.524 4.586 0.979 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.815 4.532 0.889 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.745 5.980 0.491 1.00 0.00 H new ATOM 120 N VAL A 11 6.658 4.264 3.273 1.00 0.00 N ATOM 121 CA VAL A 11 6.889 3.112 4.127 1.00 0.00 C ATOM 122 C VAL A 11 5.825 2.050 3.842 1.00 0.00 C ATOM 123 O VAL A 11 6.152 0.901 3.548 1.00 0.00 O ATOM 124 CB VAL A 11 6.921 3.546 5.594 1.00 0.00 C ATOM 125 CG1 VAL A 11 7.292 2.374 6.505 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.879 4.722 5.796 1.00 0.00 C ATOM 0 H VAL A 11 6.794 5.167 3.728 1.00 0.00 H new ATOM 0 HA VAL A 11 7.860 2.666 3.912 1.00 0.00 H new ATOM 0 HB VAL A 11 5.919 3.878 5.867 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.308 2.710 7.542 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.556 1.578 6.392 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.278 1.998 6.231 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.883 5.011 6.847 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.885 4.428 5.496 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.552 5.566 5.189 1.00 0.00 H new ATOM 136 N GLN A 12 4.572 2.472 3.938 1.00 0.00 N ATOM 137 CA GLN A 12 3.459 1.571 3.694 1.00 0.00 C ATOM 138 C GLN A 12 3.584 0.935 2.309 1.00 0.00 C ATOM 139 O GLN A 12 3.420 -0.275 2.160 1.00 0.00 O ATOM 140 CB GLN A 12 2.122 2.300 3.844 1.00 0.00 C ATOM 141 CG GLN A 12 1.903 2.753 5.289 1.00 0.00 C ATOM 142 CD GLN A 12 1.543 4.239 5.348 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.613 4.961 4.367 1.00 0.00 O ATOM 144 NE2 GLN A 12 1.156 4.654 6.551 1.00 0.00 N ATOM 0 H GLN A 12 4.304 3.426 4.181 1.00 0.00 H new ATOM 0 HA GLN A 12 3.489 0.777 4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.099 3.165 3.181 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.309 1.642 3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.106 2.164 5.742 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.806 2.570 5.872 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.120 3.997 7.330 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.895 5.630 6.694 1.00 0.00 H new ATOM 153 N LEU A 13 3.875 1.778 1.329 1.00 0.00 N ATOM 154 CA LEU A 13 4.025 1.313 -0.039 1.00 0.00 C ATOM 155 C LEU A 13 5.232 0.377 -0.126 1.00 0.00 C ATOM 156 O LEU A 13 5.315 -0.452 -1.030 1.00 0.00 O ATOM 157 CB LEU A 13 4.095 2.499 -1.003 1.00 0.00 C ATOM 158 CG LEU A 13 2.755 3.121 -1.402 1.00 0.00 C ATOM 159 CD1 LEU A 13 2.960 4.470 -2.094 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.937 2.155 -2.260 1.00 0.00 C ATOM 0 H LEU A 13 4.011 2.781 1.456 1.00 0.00 H new ATOM 0 HA LEU A 13 3.152 0.736 -0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.712 3.275 -0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.606 2.175 -1.909 1.00 0.00 H new ATOM 0 HG LEU A 13 2.182 3.310 -0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.992 4.890 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.473 5.152 -1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.561 4.330 -2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.989 2.621 -2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.493 1.912 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.745 1.242 -1.697 1.00 0.00 H new ATOM 172 N GLU A 14 6.138 0.542 0.827 1.00 0.00 N ATOM 173 CA GLU A 14 7.336 -0.278 0.870 1.00 0.00 C ATOM 174 C GLU A 14 7.024 -1.644 1.485 1.00 0.00 C ATOM 175 O GLU A 14 7.238 -2.677 0.854 1.00 0.00 O ATOM 176 CB GLU A 14 8.456 0.427 1.638 1.00 0.00 C ATOM 177 CG GLU A 14 9.405 -0.588 2.279 1.00 0.00 C ATOM 178 CD GLU A 14 10.768 0.043 2.569 1.00 0.00 C ATOM 179 OE1 GLU A 14 11.627 -0.021 1.664 1.00 0.00 O ATOM 180 OE2 GLU A 14 10.919 0.575 3.690 1.00 0.00 O ATOM 0 H GLU A 14 6.066 1.232 1.575 1.00 0.00 H new ATOM 0 HA GLU A 14 7.683 -0.433 -0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.014 1.075 0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.026 1.066 2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.970 -0.964 3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.530 -1.444 1.615 1.00 0.00 H new ATOM 187 N GLN A 15 6.522 -1.603 2.711 1.00 0.00 N ATOM 188 CA GLN A 15 6.178 -2.825 3.419 1.00 0.00 C ATOM 189 C GLN A 15 5.230 -3.678 2.575 1.00 0.00 C ATOM 190 O GLN A 15 5.316 -4.905 2.588 1.00 0.00 O ATOM 191 CB GLN A 15 5.566 -2.512 4.786 1.00 0.00 C ATOM 192 CG GLN A 15 6.652 -2.369 5.854 1.00 0.00 C ATOM 193 CD GLN A 15 6.037 -2.292 7.253 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.792 -3.293 7.907 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.804 -1.053 7.674 1.00 0.00 N ATOM 0 H GLN A 15 6.345 -0.744 3.232 1.00 0.00 H new ATOM 0 HA GLN A 15 7.092 -3.394 3.589 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.986 -1.591 4.726 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.875 -3.306 5.069 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.335 -3.217 5.799 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.241 -1.472 5.662 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.033 -0.259 7.076 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.396 -0.896 8.596 1.00 0.00 H new ATOM 204 N LEU A 16 4.347 -2.995 1.862 1.00 0.00 N ATOM 205 CA LEU A 16 3.383 -3.676 1.014 1.00 0.00 C ATOM 206 C LEU A 16 4.123 -4.403 -0.111 1.00 0.00 C ATOM 207 O LEU A 16 3.916 -5.597 -0.325 1.00 0.00 O ATOM 208 CB LEU A 16 2.320 -2.694 0.515 1.00 0.00 C ATOM 209 CG LEU A 16 1.326 -2.193 1.564 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.517 -1.009 1.031 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.425 -3.329 2.053 1.00 0.00 C ATOM 0 H LEU A 16 4.279 -1.977 1.854 1.00 0.00 H new ATOM 0 HA LEU A 16 2.844 -4.433 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.826 -1.831 0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.760 -3.173 -0.288 1.00 0.00 H new ATOM 0 HG LEU A 16 1.890 -1.836 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.182 -0.672 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.193 -0.194 0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.037 -1.317 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.272 -2.945 2.798 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.133 -3.739 1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.037 -4.113 2.499 1.00 0.00 H new ATOM 223 N ARG A 17 4.972 -3.654 -0.799 1.00 0.00 N ATOM 224 CA ARG A 17 5.744 -4.212 -1.896 1.00 0.00 C ATOM 225 C ARG A 17 6.269 -5.600 -1.522 1.00 0.00 C ATOM 226 O ARG A 17 6.235 -6.521 -2.337 1.00 0.00 O ATOM 227 CB ARG A 17 6.924 -3.307 -2.255 1.00 0.00 C ATOM 228 CG ARG A 17 7.585 -3.760 -3.559 1.00 0.00 C ATOM 229 CD ARG A 17 7.904 -2.562 -4.456 1.00 0.00 C ATOM 230 NE ARG A 17 9.368 -2.445 -4.641 1.00 0.00 N ATOM 231 CZ ARG A 17 9.961 -1.457 -5.325 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.220 -0.496 -5.893 1.00 0.00 N ATOM 233 NH2 ARG A 17 11.296 -1.431 -5.442 1.00 0.00 N ATOM 0 H ARG A 17 5.142 -2.665 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 17 5.085 -4.290 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.580 -2.278 -2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.656 -3.321 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.501 -4.306 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.924 -4.448 -4.086 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.415 -2.681 -5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.511 -1.648 -4.010 1.00 0.00 H new ATOM 0 HE ARG A 17 9.962 -3.161 -4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.204 -0.516 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.672 0.256 -6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.860 -2.163 -5.010 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.748 -0.679 -5.963 1.00 0.00 H new ATOM 247 N SER A 18 6.743 -5.706 -0.289 1.00 0.00 N ATOM 248 CA SER A 18 7.275 -6.966 0.202 1.00 0.00 C ATOM 249 C SER A 18 6.168 -8.021 0.244 1.00 0.00 C ATOM 250 O SER A 18 6.370 -9.156 -0.184 1.00 0.00 O ATOM 251 CB SER A 18 7.900 -6.797 1.588 1.00 0.00 C ATOM 252 OG SER A 18 9.316 -6.949 1.558 1.00 0.00 O ATOM 0 H SER A 18 6.770 -4.940 0.384 1.00 0.00 H new ATOM 0 HA SER A 18 8.057 -7.296 -0.482 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.650 -5.811 1.981 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.471 -7.531 2.271 1.00 0.00 H new ATOM 0 HG SER A 18 9.677 -6.832 2.462 1.00 0.00 H new ATOM 258 N MET A 19 5.021 -7.608 0.763 1.00 0.00 N ATOM 259 CA MET A 19 3.881 -8.503 0.866 1.00 0.00 C ATOM 260 C MET A 19 3.488 -9.052 -0.508 1.00 0.00 C ATOM 261 O MET A 19 2.750 -10.031 -0.601 1.00 0.00 O ATOM 262 CB MET A 19 2.694 -7.751 1.473 1.00 0.00 C ATOM 263 CG MET A 19 2.806 -7.691 2.998 1.00 0.00 C ATOM 264 SD MET A 19 1.444 -8.571 3.745 1.00 0.00 S ATOM 265 CE MET A 19 0.614 -7.220 4.564 1.00 0.00 C ATOM 0 H MET A 19 4.857 -6.666 1.117 1.00 0.00 H new ATOM 0 HA MET A 19 4.158 -9.341 1.506 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.653 -6.740 1.068 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.764 -8.245 1.192 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.752 -8.128 3.319 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.805 -6.653 3.330 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.407 -7.514 4.807 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.147 -6.968 5.481 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.595 -6.352 3.905 1.00 0.00 H new ATOM 275 N GLY A 20 4.000 -8.397 -1.539 1.00 0.00 N ATOM 276 CA GLY A 20 3.713 -8.807 -2.903 1.00 0.00 C ATOM 277 C GLY A 20 2.798 -7.796 -3.598 1.00 0.00 C ATOM 278 O GLY A 20 2.158 -8.118 -4.598 1.00 0.00 O ATOM 0 H GLY A 20 4.612 -7.585 -1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.644 -8.904 -3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.240 -9.789 -2.900 1.00 0.00 H new ATOM 282 N PHE A 21 2.766 -6.594 -3.041 1.00 0.00 N ATOM 283 CA PHE A 21 1.941 -5.535 -3.595 1.00 0.00 C ATOM 284 C PHE A 21 2.771 -4.594 -4.471 1.00 0.00 C ATOM 285 O PHE A 21 3.185 -3.526 -4.023 1.00 0.00 O ATOM 286 CB PHE A 21 1.374 -4.745 -2.414 1.00 0.00 C ATOM 287 CG PHE A 21 0.343 -5.516 -1.587 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.785 -5.992 -2.179 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.555 -5.724 -0.260 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.741 -6.707 -1.411 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.402 -6.440 0.508 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.530 -6.916 -0.084 1.00 0.00 C ATOM 0 H PHE A 21 3.298 -6.331 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 21 1.153 -5.963 -4.214 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.195 -4.445 -1.763 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.914 -3.831 -2.789 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.953 -5.826 -3.233 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.451 -5.345 0.210 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.637 -7.085 -1.881 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.234 -6.606 1.562 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.258 -7.460 0.500 1.00 0.00 H new ATOM 302 N LEU A 22 2.989 -5.025 -5.705 1.00 0.00 N ATOM 303 CA LEU A 22 3.763 -4.235 -6.648 1.00 0.00 C ATOM 304 C LEU A 22 2.816 -3.354 -7.465 1.00 0.00 C ATOM 305 O LEU A 22 3.078 -3.071 -8.633 1.00 0.00 O ATOM 306 CB LEU A 22 4.652 -5.140 -7.503 1.00 0.00 C ATOM 307 CG LEU A 22 5.127 -6.434 -6.839 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.377 -6.224 -5.345 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.144 -7.577 -7.100 1.00 0.00 C ATOM 0 H LEU A 22 2.643 -5.911 -6.074 1.00 0.00 H new ATOM 0 HA LEU A 22 4.443 -3.568 -6.118 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.107 -5.400 -8.410 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.529 -4.570 -7.810 1.00 0.00 H new ATOM 0 HG LEU A 22 6.079 -6.718 -7.288 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.714 -7.159 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.142 -5.460 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.453 -5.903 -4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.505 -8.485 -6.617 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.166 -7.315 -6.696 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.059 -7.746 -8.173 1.00 0.00 H new ATOM 321 N ASN A 23 1.735 -2.944 -6.818 1.00 0.00 N ATOM 322 CA ASN A 23 0.747 -2.100 -7.471 1.00 0.00 C ATOM 323 C ASN A 23 0.632 -0.777 -6.711 1.00 0.00 C ATOM 324 O ASN A 23 -0.310 -0.577 -5.945 1.00 0.00 O ATOM 325 CB ASN A 23 -0.630 -2.765 -7.473 1.00 0.00 C ATOM 326 CG ASN A 23 -0.984 -3.289 -8.867 1.00 0.00 C ATOM 327 OD1 ASN A 23 -0.623 -4.388 -9.255 1.00 0.00 O ATOM 328 ND2 ASN A 23 -1.707 -2.443 -9.595 1.00 0.00 N ATOM 0 H ASN A 23 1.521 -3.180 -5.849 1.00 0.00 H new ATOM 0 HA ASN A 23 1.070 -1.936 -8.499 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.642 -3.587 -6.758 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.384 -2.049 -7.147 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.993 -2.699 -10.540 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.975 -1.538 -9.208 1.00 0.00 H new ATOM 335 N ARG A 24 1.603 0.092 -6.949 1.00 0.00 N ATOM 336 CA ARG A 24 1.622 1.391 -6.297 1.00 0.00 C ATOM 337 C ARG A 24 0.241 2.045 -6.376 1.00 0.00 C ATOM 338 O ARG A 24 -0.367 2.346 -5.350 1.00 0.00 O ATOM 339 CB ARG A 24 2.655 2.316 -6.943 1.00 0.00 C ATOM 340 CG ARG A 24 3.410 3.120 -5.883 1.00 0.00 C ATOM 341 CD ARG A 24 4.823 2.568 -5.679 1.00 0.00 C ATOM 342 NE ARG A 24 5.680 3.593 -5.043 1.00 0.00 N ATOM 343 CZ ARG A 24 7.018 3.531 -4.999 1.00 0.00 C ATOM 344 NH1 ARG A 24 7.659 2.494 -5.553 1.00 0.00 N ATOM 345 NH2 ARG A 24 7.714 4.507 -4.400 1.00 0.00 N ATOM 0 H ARG A 24 2.383 -0.078 -7.584 1.00 0.00 H new ATOM 0 HA ARG A 24 1.894 1.234 -5.253 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.361 1.726 -7.528 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.157 2.996 -7.634 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.464 4.166 -6.185 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.864 3.089 -4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.787 1.675 -5.056 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.248 2.271 -6.638 1.00 0.00 H new ATOM 0 HE ARG A 24 5.224 4.397 -4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.129 1.751 -6.009 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.677 2.447 -5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.225 5.297 -3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.732 4.460 -4.366 1.00 0.00 H new ATOM 359 N GLU A 25 -0.214 2.245 -7.604 1.00 0.00 N ATOM 360 CA GLU A 25 -1.512 2.858 -7.831 1.00 0.00 C ATOM 361 C GLU A 25 -2.556 2.251 -6.891 1.00 0.00 C ATOM 362 O GLU A 25 -3.113 2.948 -6.044 1.00 0.00 O ATOM 363 CB GLU A 25 -1.939 2.713 -9.292 1.00 0.00 C ATOM 364 CG GLU A 25 -2.521 4.023 -9.826 1.00 0.00 C ATOM 365 CD GLU A 25 -2.981 3.868 -11.277 1.00 0.00 C ATOM 366 OE1 GLU A 25 -3.483 2.770 -11.599 1.00 0.00 O ATOM 367 OE2 GLU A 25 -2.820 4.852 -12.032 1.00 0.00 O ATOM 0 H GLU A 25 0.293 1.993 -8.453 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.432 3.923 -7.615 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.082 2.418 -9.897 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.680 1.919 -9.381 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.362 4.331 -9.205 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.771 4.811 -9.761 1.00 0.00 H new ATOM 374 N ALA A 26 -2.790 0.960 -7.073 1.00 0.00 N ATOM 375 CA ALA A 26 -3.758 0.252 -6.252 1.00 0.00 C ATOM 376 C ALA A 26 -3.412 0.453 -4.776 1.00 0.00 C ATOM 377 O ALA A 26 -4.244 0.917 -3.997 1.00 0.00 O ATOM 378 CB ALA A 26 -3.780 -1.226 -6.650 1.00 0.00 C ATOM 0 H ALA A 26 -2.326 0.386 -7.777 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.761 0.648 -6.412 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.506 -1.758 -6.035 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.059 -1.316 -7.700 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.791 -1.658 -6.499 1.00 0.00 H new ATOM 384 N ASN A 27 -2.183 0.095 -4.434 1.00 0.00 N ATOM 385 CA ASN A 27 -1.717 0.230 -3.065 1.00 0.00 C ATOM 386 C ASN A 27 -2.115 1.607 -2.529 1.00 0.00 C ATOM 387 O ASN A 27 -2.781 1.708 -1.500 1.00 0.00 O ATOM 388 CB ASN A 27 -0.193 0.116 -2.987 1.00 0.00 C ATOM 389 CG ASN A 27 0.281 -1.244 -3.505 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.432 -2.233 -3.473 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.523 -1.237 -3.982 1.00 0.00 N ATOM 0 H ASN A 27 -1.495 -0.289 -5.082 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.169 -0.568 -2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.266 0.913 -3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.133 0.251 -1.956 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.933 -2.095 -4.351 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.066 -0.373 -3.979 1.00 0.00 H new ATOM 398 N LEU A 28 -1.691 2.633 -3.252 1.00 0.00 N ATOM 399 CA LEU A 28 -1.995 4.000 -2.862 1.00 0.00 C ATOM 400 C LEU A 28 -3.491 4.120 -2.566 1.00 0.00 C ATOM 401 O LEU A 28 -3.884 4.366 -1.427 1.00 0.00 O ATOM 402 CB LEU A 28 -1.496 4.983 -3.923 1.00 0.00 C ATOM 403 CG LEU A 28 -1.023 6.343 -3.407 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.503 6.447 -3.456 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.700 7.485 -4.168 1.00 0.00 C ATOM 0 H LEU A 28 -1.140 2.546 -4.106 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.467 4.262 -1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.673 4.516 -4.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.298 5.148 -4.642 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.319 6.433 -2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.813 7.423 -3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.941 5.666 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.843 6.326 -4.484 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.346 8.440 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.457 7.410 -5.228 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.780 7.419 -4.038 1.00 0.00 H new ATOM 417 N GLN A 29 -4.285 3.941 -3.612 1.00 0.00 N ATOM 418 CA GLN A 29 -5.729 4.027 -3.479 1.00 0.00 C ATOM 419 C GLN A 29 -6.179 3.389 -2.163 1.00 0.00 C ATOM 420 O GLN A 29 -6.889 4.015 -1.377 1.00 0.00 O ATOM 421 CB GLN A 29 -6.429 3.374 -4.672 1.00 0.00 C ATOM 422 CG GLN A 29 -6.297 4.240 -5.927 1.00 0.00 C ATOM 423 CD GLN A 29 -7.396 5.303 -5.977 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.320 5.317 -5.180 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.246 6.191 -6.956 1.00 0.00 N ATOM 0 H GLN A 29 -3.955 3.737 -4.555 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.011 5.080 -3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.997 2.390 -4.858 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.483 3.221 -4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.319 4.722 -5.940 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.354 3.611 -6.815 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.449 6.122 -7.589 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.928 6.941 -7.073 1.00 0.00 H new ATOM 434 N ALA A 30 -5.749 2.152 -1.964 1.00 0.00 N ATOM 435 CA ALA A 30 -6.099 1.423 -0.757 1.00 0.00 C ATOM 436 C ALA A 30 -5.636 2.217 0.466 1.00 0.00 C ATOM 437 O ALA A 30 -6.415 2.453 1.388 1.00 0.00 O ATOM 438 CB ALA A 30 -5.484 0.023 -0.809 1.00 0.00 C ATOM 0 H ALA A 30 -5.161 1.636 -2.619 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.180 1.302 -0.682 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.747 -0.524 0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.867 -0.511 -1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.399 0.104 -0.882 1.00 0.00 H new ATOM 444 N LEU A 31 -4.371 2.608 0.434 1.00 0.00 N ATOM 445 CA LEU A 31 -3.795 3.371 1.528 1.00 0.00 C ATOM 446 C LEU A 31 -4.589 4.666 1.715 1.00 0.00 C ATOM 447 O LEU A 31 -4.722 5.161 2.833 1.00 0.00 O ATOM 448 CB LEU A 31 -2.300 3.595 1.297 1.00 0.00 C ATOM 449 CG LEU A 31 -1.388 2.404 1.600 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.184 2.381 0.656 1.00 0.00 C ATOM 451 CD2 LEU A 31 -0.965 2.397 3.070 1.00 0.00 C ATOM 0 H LEU A 31 -3.728 2.411 -0.333 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.869 2.813 2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.153 3.884 0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.980 4.437 1.910 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.952 1.488 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.448 1.525 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.531 2.302 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.390 3.300 0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.318 1.541 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.426 3.316 3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.850 2.329 3.703 1.00 0.00 H new ATOM 463 N ILE A 32 -5.097 5.177 0.602 1.00 0.00 N ATOM 464 CA ILE A 32 -5.874 6.404 0.629 1.00 0.00 C ATOM 465 C ILE A 32 -7.227 6.131 1.290 1.00 0.00 C ATOM 466 O ILE A 32 -7.690 6.921 2.112 1.00 0.00 O ATOM 467 CB ILE A 32 -5.985 6.998 -0.776 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.604 7.339 -1.339 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.923 8.207 -0.788 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.612 7.311 -2.869 1.00 0.00 C ATOM 0 H ILE A 32 -4.985 4.763 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.371 7.161 1.231 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.422 6.244 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.300 8.326 -0.992 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.868 6.628 -0.963 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.984 8.610 -1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.916 7.900 -0.459 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.538 8.973 -0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.618 7.557 -3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.893 6.316 -3.213 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.331 8.040 -3.242 1.00 0.00 H new ATOM 482 N ALA A 33 -7.822 5.012 0.907 1.00 0.00 N ATOM 483 CA ALA A 33 -9.112 4.626 1.452 1.00 0.00 C ATOM 484 C ALA A 33 -8.988 4.447 2.967 1.00 0.00 C ATOM 485 O ALA A 33 -9.770 5.014 3.728 1.00 0.00 O ATOM 486 CB ALA A 33 -9.603 3.356 0.754 1.00 0.00 C ATOM 0 H ALA A 33 -7.435 4.360 0.225 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.853 5.405 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.571 3.067 1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.703 3.544 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.886 2.551 0.916 1.00 0.00 H new ATOM 492 N THR A 34 -7.999 3.657 3.358 1.00 0.00 N ATOM 493 CA THR A 34 -7.763 3.397 4.768 1.00 0.00 C ATOM 494 C THR A 34 -7.365 4.687 5.489 1.00 0.00 C ATOM 495 O THR A 34 -7.934 5.023 6.527 1.00 0.00 O ATOM 496 CB THR A 34 -6.710 2.292 4.875 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.535 2.877 4.319 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.008 1.108 3.953 1.00 0.00 C ATOM 0 H THR A 34 -7.352 3.189 2.723 1.00 0.00 H new ATOM 0 HA THR A 34 -8.670 3.051 5.264 1.00 0.00 H new ATOM 0 HB THR A 34 -6.653 1.944 5.906 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.828 2.200 4.262 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.231 0.353 4.068 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.974 0.677 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.032 1.450 2.918 1.00 0.00 H new ATOM 506 N GLY A 35 -6.392 5.375 4.910 1.00 0.00 N ATOM 507 CA GLY A 35 -5.912 6.620 5.485 1.00 0.00 C ATOM 508 C GLY A 35 -4.450 6.497 5.917 1.00 0.00 C ATOM 509 O GLY A 35 -4.050 7.060 6.935 1.00 0.00 O ATOM 0 H GLY A 35 -5.923 5.094 4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.013 7.424 4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.527 6.889 6.344 1.00 0.00 H new ATOM 513 N GLY A 36 -3.691 5.756 5.123 1.00 0.00 N ATOM 514 CA GLY A 36 -2.282 5.551 5.411 1.00 0.00 C ATOM 515 C GLY A 36 -2.080 4.348 6.335 1.00 0.00 C ATOM 516 O GLY A 36 -1.236 4.382 7.229 1.00 0.00 O ATOM 0 H GLY A 36 -4.026 5.290 4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.736 5.395 4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.869 6.445 5.877 1.00 0.00 H new ATOM 520 N ASP A 37 -2.869 3.313 6.087 1.00 0.00 N ATOM 521 CA ASP A 37 -2.788 2.102 6.886 1.00 0.00 C ATOM 522 C ASP A 37 -2.456 0.918 5.976 1.00 0.00 C ATOM 523 O ASP A 37 -2.997 0.804 4.877 1.00 0.00 O ATOM 524 CB ASP A 37 -4.121 1.808 7.577 1.00 0.00 C ATOM 525 CG ASP A 37 -4.048 0.786 8.714 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.062 0.018 8.725 1.00 0.00 O ATOM 527 OD2 ASP A 37 -4.980 0.796 9.547 1.00 0.00 O ATOM 0 H ASP A 37 -3.567 3.288 5.344 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.015 2.247 7.641 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.522 2.741 7.973 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.829 1.448 6.830 1.00 0.00 H new ATOM 532 N VAL A 38 -1.568 0.066 6.467 1.00 0.00 N ATOM 533 CA VAL A 38 -1.158 -1.106 5.712 1.00 0.00 C ATOM 534 C VAL A 38 -2.123 -2.257 6.001 1.00 0.00 C ATOM 535 O VAL A 38 -2.813 -2.734 5.101 1.00 0.00 O ATOM 536 CB VAL A 38 0.298 -1.451 6.032 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.695 -2.788 5.403 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.239 -0.332 5.582 1.00 0.00 C ATOM 0 H VAL A 38 -1.121 0.164 7.379 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.203 -0.906 4.641 1.00 0.00 H new ATOM 0 HB VAL A 38 0.389 -1.549 7.114 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.734 -3.010 5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.054 -3.579 5.794 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.579 -2.729 4.321 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.267 -0.603 5.821 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.143 -0.187 4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.978 0.592 6.098 1.00 0.00 H new ATOM 548 N ASP A 39 -2.141 -2.671 7.260 1.00 0.00 N ATOM 549 CA ASP A 39 -3.010 -3.757 7.678 1.00 0.00 C ATOM 550 C ASP A 39 -4.376 -3.600 7.006 1.00 0.00 C ATOM 551 O ASP A 39 -4.900 -4.551 6.428 1.00 0.00 O ATOM 552 CB ASP A 39 -3.224 -3.739 9.193 1.00 0.00 C ATOM 553 CG ASP A 39 -3.843 -5.012 9.774 1.00 0.00 C ATOM 554 OD1 ASP A 39 -4.944 -5.373 9.303 1.00 0.00 O ATOM 555 OD2 ASP A 39 -3.203 -5.595 10.675 1.00 0.00 O ATOM 0 H ASP A 39 -1.567 -2.273 8.004 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.537 -4.696 7.391 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.264 -3.566 9.678 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.865 -2.894 9.444 1.00 0.00 H new ATOM 560 N ALA A 40 -4.913 -2.393 7.105 1.00 0.00 N ATOM 561 CA ALA A 40 -6.207 -2.099 6.514 1.00 0.00 C ATOM 562 C ALA A 40 -6.121 -2.271 4.996 1.00 0.00 C ATOM 563 O ALA A 40 -6.916 -2.999 4.404 1.00 0.00 O ATOM 564 CB ALA A 40 -6.645 -0.690 6.918 1.00 0.00 C ATOM 0 H ALA A 40 -4.475 -1.607 7.586 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.963 -2.793 6.882 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.616 -0.470 6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.720 -0.630 8.004 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.912 0.035 6.564 1.00 0.00 H new ATOM 570 N ALA A 41 -5.149 -1.587 4.410 1.00 0.00 N ATOM 571 CA ALA A 41 -4.949 -1.655 2.972 1.00 0.00 C ATOM 572 C ALA A 41 -5.000 -3.117 2.523 1.00 0.00 C ATOM 573 O ALA A 41 -5.749 -3.464 1.611 1.00 0.00 O ATOM 574 CB ALA A 41 -3.625 -0.979 2.609 1.00 0.00 C ATOM 0 H ALA A 41 -4.492 -0.983 4.904 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.742 -1.122 2.448 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.474 -1.030 1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.651 0.064 2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.805 -1.490 3.114 1.00 0.00 H new ATOM 580 N VAL A 42 -4.193 -3.934 3.184 1.00 0.00 N ATOM 581 CA VAL A 42 -4.137 -5.350 2.864 1.00 0.00 C ATOM 582 C VAL A 42 -5.560 -5.899 2.746 1.00 0.00 C ATOM 583 O VAL A 42 -5.920 -6.487 1.727 1.00 0.00 O ATOM 584 CB VAL A 42 -3.296 -6.089 3.907 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.491 -7.603 3.795 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.817 -5.716 3.783 1.00 0.00 C ATOM 0 H VAL A 42 -3.573 -3.642 3.939 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.648 -5.505 1.902 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.638 -5.779 4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.882 -8.105 4.547 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.541 -7.847 3.956 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.189 -7.936 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.242 -6.255 4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.456 -5.984 2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.698 -4.643 3.935 1.00 0.00 H new ATOM 596 N GLU A 43 -6.331 -5.688 3.803 1.00 0.00 N ATOM 597 CA GLU A 43 -7.707 -6.154 3.830 1.00 0.00 C ATOM 598 C GLU A 43 -8.428 -5.757 2.540 1.00 0.00 C ATOM 599 O GLU A 43 -9.263 -6.506 2.036 1.00 0.00 O ATOM 600 CB GLU A 43 -8.444 -5.615 5.058 1.00 0.00 C ATOM 601 CG GLU A 43 -7.906 -6.250 6.342 1.00 0.00 C ATOM 602 CD GLU A 43 -8.826 -7.374 6.825 1.00 0.00 C ATOM 603 OE1 GLU A 43 -8.668 -8.499 6.305 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.666 -7.082 7.704 1.00 0.00 O ATOM 0 H GLU A 43 -6.029 -5.201 4.647 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.700 -7.242 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.331 -4.532 5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.511 -5.820 4.966 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.905 -6.645 6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.816 -5.490 7.118 1.00 0.00 H new ATOM 611 N LYS A 44 -8.079 -4.580 2.043 1.00 0.00 N ATOM 612 CA LYS A 44 -8.682 -4.074 0.822 1.00 0.00 C ATOM 613 C LYS A 44 -7.983 -4.702 -0.385 1.00 0.00 C ATOM 614 O LYS A 44 -8.608 -5.415 -1.168 1.00 0.00 O ATOM 615 CB LYS A 44 -8.671 -2.544 0.812 1.00 0.00 C ATOM 616 CG LYS A 44 -10.060 -1.983 1.121 1.00 0.00 C ATOM 617 CD LYS A 44 -10.192 -1.631 2.604 1.00 0.00 C ATOM 618 CE LYS A 44 -11.540 -0.968 2.893 1.00 0.00 C ATOM 619 NZ LYS A 44 -11.733 -0.800 4.351 1.00 0.00 N ATOM 0 H LYS A 44 -7.386 -3.962 2.464 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.732 -4.362 0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.955 -2.177 1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.339 -2.186 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.240 -1.095 0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.821 -2.715 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.090 -2.534 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.383 -0.961 2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.588 0.003 2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.346 -1.575 2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.653 -0.349 4.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.708 -1.731 4.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.974 -0.202 4.735 1.00 0.00 H new ATOM 633 N LEU A 45 -6.694 -4.415 -0.498 1.00 0.00 N ATOM 634 CA LEU A 45 -5.903 -4.943 -1.596 1.00 0.00 C ATOM 635 C LEU A 45 -6.287 -6.404 -1.839 1.00 0.00 C ATOM 636 O LEU A 45 -6.447 -6.825 -2.984 1.00 0.00 O ATOM 637 CB LEU A 45 -4.411 -4.735 -1.330 1.00 0.00 C ATOM 638 CG LEU A 45 -3.855 -3.350 -1.670 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.475 -3.144 -1.043 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.836 -3.124 -3.183 1.00 0.00 C ATOM 0 H LEU A 45 -6.178 -3.823 0.153 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.118 -4.399 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.219 -4.933 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.854 -5.478 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.519 -2.600 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.103 -2.152 -1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.551 -3.234 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.787 -3.899 -1.422 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.437 -2.133 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.207 -3.879 -3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.850 -3.199 -3.575 1.00 0.00 H new ATOM 652 N ARG A 46 -6.423 -7.136 -0.744 1.00 0.00 N ATOM 653 CA ARG A 46 -6.785 -8.541 -0.824 1.00 0.00 C ATOM 654 C ARG A 46 -8.139 -8.702 -1.517 1.00 0.00 C ATOM 655 O ARG A 46 -8.258 -9.444 -2.491 1.00 0.00 O ATOM 656 CB ARG A 46 -6.854 -9.172 0.568 1.00 0.00 C ATOM 657 CG ARG A 46 -5.453 -9.471 1.105 1.00 0.00 C ATOM 658 CD ARG A 46 -5.524 -10.253 2.418 1.00 0.00 C ATOM 659 NE ARG A 46 -4.551 -11.368 2.396 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.278 -12.147 3.452 1.00 0.00 C ATOM 661 NH1 ARG A 46 -4.902 -11.938 4.619 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.380 -13.136 3.340 1.00 0.00 N ATOM 0 H ARG A 46 -6.289 -6.783 0.204 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.014 -9.049 -1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.373 -8.499 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.435 -10.093 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.891 -10.043 0.367 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.913 -8.537 1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.312 -9.591 3.257 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.532 -10.642 2.565 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.058 -11.555 1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.585 -11.186 4.704 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.694 -12.531 5.422 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.905 -13.295 2.452 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.172 -13.729 4.143 1.00 0.00 H new ATOM 676 N GLN A 47 -9.127 -7.995 -0.988 1.00 0.00 N ATOM 677 CA GLN A 47 -10.468 -8.050 -1.543 1.00 0.00 C ATOM 678 C GLN A 47 -10.416 -7.932 -3.068 1.00 0.00 C ATOM 679 O GLN A 47 -10.910 -8.806 -3.779 1.00 0.00 O ATOM 680 CB GLN A 47 -11.357 -6.961 -0.939 1.00 0.00 C ATOM 681 CG GLN A 47 -11.761 -7.315 0.494 1.00 0.00 C ATOM 682 CD GLN A 47 -12.212 -6.070 1.260 1.00 0.00 C ATOM 683 OE1 GLN A 47 -12.925 -5.221 0.751 1.00 0.00 O ATOM 684 NE2 GLN A 47 -11.758 -6.009 2.508 1.00 0.00 N ATOM 0 H GLN A 47 -9.025 -7.381 -0.180 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.907 -9.014 -1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.827 -6.008 -0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.250 -6.834 -1.551 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.567 -8.048 0.478 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.919 -7.778 1.009 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.165 -6.755 2.872 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.003 -5.217 3.102 1.00 0.00 H new