USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 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 12 SER OG : rot 75:sc= 1.23 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -8:sc= 0.985 USER MOD Single : A 19 MET CE :methyl -124:sc= -8.78! (180deg=-13.9!) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.226 F(o=-1.3,f=-0.23) USER MOD Single : A 31 ASN : amide:sc= -0.633 K(o=-0.63,f=-2.4!) USER MOD Single : A 34 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00494) USER MOD Single : A 37 SER OG : rot -53:sc= 0.0624 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.675 -9.369 6.859 1.00 0.00 N ATOM 109 CA GLU A 7 5.674 -8.457 7.991 1.00 0.00 C ATOM 110 C GLU A 7 6.353 -7.150 7.613 1.00 0.00 C ATOM 111 O GLU A 7 5.908 -6.073 7.998 1.00 0.00 O ATOM 112 CB GLU A 7 6.374 -9.095 9.195 1.00 0.00 C ATOM 113 CG GLU A 7 5.414 -9.622 10.248 1.00 0.00 C ATOM 114 CD GLU A 7 6.063 -10.629 11.177 1.00 0.00 C ATOM 115 OE1 GLU A 7 7.217 -10.394 11.594 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.418 -11.652 11.488 1.00 0.00 O ATOM 0 HA GLU A 7 4.641 -8.246 8.267 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.003 -9.914 8.847 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.034 -8.358 9.653 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.030 -8.787 10.834 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.559 -10.086 9.756 1.00 0.00 H new ATOM 123 N LEU A 8 7.427 -7.257 6.842 1.00 0.00 N ATOM 124 CA LEU A 8 8.166 -6.085 6.393 1.00 0.00 C ATOM 125 C LEU A 8 7.494 -5.464 5.174 1.00 0.00 C ATOM 126 O LEU A 8 7.526 -4.249 4.984 1.00 0.00 O ATOM 127 CB LEU A 8 9.608 -6.457 6.067 1.00 0.00 C ATOM 128 CG LEU A 8 10.549 -6.440 7.268 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.709 -5.024 7.800 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.034 -7.366 8.359 1.00 0.00 C ATOM 0 H LEU A 8 7.806 -8.145 6.514 1.00 0.00 H new ATOM 0 HA LEU A 8 8.169 -5.352 7.199 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.622 -7.453 5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.987 -5.767 5.314 1.00 0.00 H new ATOM 0 HG LEU A 8 11.527 -6.798 6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.383 -5.031 8.656 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.122 -4.386 7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.737 -4.639 8.107 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.717 -7.342 9.208 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.045 -7.037 8.679 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.971 -8.383 7.973 1.00 0.00 H new ATOM 142 N LEU A 9 6.881 -6.312 4.354 1.00 0.00 N ATOM 143 CA LEU A 9 6.192 -5.858 3.154 1.00 0.00 C ATOM 144 C LEU A 9 4.865 -5.201 3.510 1.00 0.00 C ATOM 145 O LEU A 9 4.511 -4.151 2.968 1.00 0.00 O ATOM 146 CB LEU A 9 5.965 -7.035 2.199 1.00 0.00 C ATOM 147 CG LEU A 9 5.135 -6.721 0.952 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.975 -5.981 -0.076 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.565 -8.001 0.358 1.00 0.00 C ATOM 0 H LEU A 9 6.848 -7.321 4.501 1.00 0.00 H new ATOM 0 HA LEU A 9 6.817 -5.116 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.936 -7.415 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.473 -7.837 2.749 1.00 0.00 H new ATOM 0 HG LEU A 9 4.305 -6.077 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.368 -5.766 -0.956 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.335 -5.046 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.825 -6.599 -0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.977 -7.761 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.381 -8.669 0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.928 -8.491 1.094 1.00 0.00 H new ATOM 161 N ILE A 10 4.134 -5.819 4.429 1.00 0.00 N ATOM 162 CA ILE A 10 2.851 -5.284 4.852 1.00 0.00 C ATOM 163 C ILE A 10 3.049 -4.019 5.679 1.00 0.00 C ATOM 164 O ILE A 10 2.280 -3.065 5.561 1.00 0.00 O ATOM 165 CB ILE A 10 2.033 -6.337 5.631 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.706 -7.502 4.701 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.745 -5.746 6.199 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.288 -8.750 5.430 1.00 0.00 C ATOM 0 H ILE A 10 4.407 -6.686 4.892 1.00 0.00 H new ATOM 0 HA ILE A 10 2.281 -5.024 3.960 1.00 0.00 H new ATOM 0 HB ILE A 10 2.632 -6.684 6.473 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.908 -7.202 4.022 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.579 -7.724 4.088 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.198 -6.518 6.740 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.988 -4.930 6.879 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.128 -5.368 5.384 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.071 -9.537 4.708 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.094 -9.074 6.089 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.396 -8.544 6.022 1.00 0.00 H new ATOM 180 N GLU A 11 4.098 -4.003 6.492 1.00 0.00 N ATOM 181 CA GLU A 11 4.401 -2.834 7.306 1.00 0.00 C ATOM 182 C GLU A 11 4.694 -1.637 6.409 1.00 0.00 C ATOM 183 O GLU A 11 4.460 -0.492 6.793 1.00 0.00 O ATOM 184 CB GLU A 11 5.590 -3.109 8.228 1.00 0.00 C ATOM 185 CG GLU A 11 5.190 -3.535 9.633 1.00 0.00 C ATOM 186 CD GLU A 11 4.209 -4.691 9.641 1.00 0.00 C ATOM 187 OE1 GLU A 11 3.131 -4.560 9.023 1.00 0.00 O ATOM 188 OE2 GLU A 11 4.520 -5.729 10.264 1.00 0.00 O ATOM 0 H GLU A 11 4.749 -4.780 6.605 1.00 0.00 H new ATOM 0 HA GLU A 11 3.533 -2.609 7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.210 -3.888 7.784 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.204 -2.211 8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.083 -3.819 10.189 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.747 -2.685 10.153 1.00 0.00 H new ATOM 195 N SER A 12 5.193 -1.910 5.203 1.00 0.00 N ATOM 196 CA SER A 12 5.496 -0.852 4.252 1.00 0.00 C ATOM 197 C SER A 12 4.201 -0.259 3.722 1.00 0.00 C ATOM 198 O SER A 12 4.034 0.961 3.675 1.00 0.00 O ATOM 199 CB SER A 12 6.341 -1.392 3.097 1.00 0.00 C ATOM 200 OG SER A 12 7.421 -2.174 3.577 1.00 0.00 O ATOM 0 H SER A 12 5.394 -2.852 4.867 1.00 0.00 H new ATOM 0 HA SER A 12 6.068 -0.075 4.759 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.717 -1.994 2.437 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.724 -0.562 2.504 1.00 0.00 H new ATOM 0 HG SER A 12 7.086 -3.044 3.879 1.00 0.00 H new ATOM 206 N TYR A 13 3.277 -1.134 3.342 1.00 0.00 N ATOM 207 CA TYR A 13 1.983 -0.700 2.837 1.00 0.00 C ATOM 208 C TYR A 13 1.208 0.008 3.938 1.00 0.00 C ATOM 209 O TYR A 13 0.578 1.039 3.708 1.00 0.00 O ATOM 210 CB TYR A 13 1.179 -1.896 2.325 1.00 0.00 C ATOM 211 CG TYR A 13 -0.138 -1.511 1.691 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.181 -0.933 0.429 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.338 -1.723 2.357 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.383 -0.576 -0.152 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.545 -1.369 1.783 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.562 -0.797 0.529 1.00 0.00 C ATOM 217 OH TYR A 13 -3.761 -0.443 -0.046 1.00 0.00 O ATOM 0 H TYR A 13 3.401 -2.146 3.374 1.00 0.00 H new ATOM 0 HA TYR A 13 2.147 -0.009 2.010 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.778 -2.441 1.596 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.988 -2.577 3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.740 -0.760 -0.107 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.328 -2.172 3.339 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.399 -0.126 -1.134 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.470 -1.540 2.314 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.495 -0.667 0.564 1.00 0.00 H new ATOM 227 N PHE A 14 1.269 -0.553 5.142 1.00 0.00 N ATOM 228 CA PHE A 14 0.582 0.024 6.291 1.00 0.00 C ATOM 229 C PHE A 14 1.217 1.357 6.670 1.00 0.00 C ATOM 230 O PHE A 14 0.524 2.332 6.963 1.00 0.00 O ATOM 231 CB PHE A 14 0.634 -0.944 7.478 1.00 0.00 C ATOM 232 CG PHE A 14 -0.231 -2.181 7.338 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.762 -2.568 6.111 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.504 -2.966 8.449 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.541 -3.702 6.001 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.284 -4.104 8.341 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.803 -4.472 7.116 1.00 0.00 C ATOM 0 H PHE A 14 1.788 -1.407 5.347 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.461 0.197 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.667 -1.257 7.626 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.331 -0.408 8.377 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.562 -1.973 5.233 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.102 -2.685 9.411 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.946 -3.987 5.041 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.487 -4.704 9.216 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.412 -5.360 7.030 1.00 0.00 H new ATOM 247 N LYS A 15 2.543 1.394 6.647 1.00 0.00 N ATOM 248 CA LYS A 15 3.278 2.605 6.974 1.00 0.00 C ATOM 249 C LYS A 15 3.019 3.683 5.928 1.00 0.00 C ATOM 250 O LYS A 15 2.707 4.825 6.262 1.00 0.00 O ATOM 251 CB LYS A 15 4.775 2.309 7.062 1.00 0.00 C ATOM 252 CG LYS A 15 5.204 1.725 8.399 1.00 0.00 C ATOM 253 CD LYS A 15 4.984 2.714 9.534 1.00 0.00 C ATOM 254 CE LYS A 15 3.704 2.412 10.297 1.00 0.00 C ATOM 255 NZ LYS A 15 3.861 2.637 11.760 1.00 0.00 N ATOM 0 H LYS A 15 3.131 0.597 6.405 1.00 0.00 H new ATOM 0 HA LYS A 15 2.933 2.967 7.942 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.046 1.614 6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.330 3.230 6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.642 0.812 8.596 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.257 1.448 8.355 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.833 2.680 10.217 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.939 3.726 9.132 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.899 3.041 9.918 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.411 1.377 10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.966 2.420 12.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.612 2.018 12.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.115 3.630 11.933 1.00 0.00 H new ATOM 269 N ALA A 16 3.152 3.307 4.660 1.00 0.00 N ATOM 270 CA ALA A 16 2.940 4.237 3.559 1.00 0.00 C ATOM 271 C ALA A 16 1.528 4.804 3.567 1.00 0.00 C ATOM 272 O ALA A 16 1.313 5.942 3.156 1.00 0.00 O ATOM 273 CB ALA A 16 3.236 3.561 2.229 1.00 0.00 C ATOM 0 H ALA A 16 3.406 2.363 4.370 1.00 0.00 H new ATOM 0 HA ALA A 16 3.630 5.070 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.073 4.269 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.273 3.225 2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.575 2.704 2.101 1.00 0.00 H new ATOM 279 N THR A 17 0.568 4.022 4.044 1.00 0.00 N ATOM 280 CA THR A 17 -0.809 4.490 4.105 1.00 0.00 C ATOM 281 C THR A 17 -0.953 5.522 5.218 1.00 0.00 C ATOM 282 O THR A 17 -1.748 6.457 5.115 1.00 0.00 O ATOM 283 CB THR A 17 -1.778 3.326 4.326 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.458 2.619 5.510 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.787 2.332 3.184 1.00 0.00 C ATOM 0 H THR A 17 0.715 3.074 4.390 1.00 0.00 H new ATOM 0 HA THR A 17 -1.059 4.954 3.151 1.00 0.00 H new ATOM 0 HB THR A 17 -2.765 3.783 4.398 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.606 2.946 5.866 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.494 1.532 3.403 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.084 2.837 2.265 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.789 1.910 3.061 1.00 0.00 H new ATOM 293 N GLU A 18 -0.168 5.349 6.280 1.00 0.00 N ATOM 294 CA GLU A 18 -0.194 6.267 7.411 1.00 0.00 C ATOM 295 C GLU A 18 0.539 7.564 7.081 1.00 0.00 C ATOM 296 O GLU A 18 0.010 8.658 7.279 1.00 0.00 O ATOM 297 CB GLU A 18 0.434 5.608 8.642 1.00 0.00 C ATOM 298 CG GLU A 18 -0.579 4.950 9.564 1.00 0.00 C ATOM 299 CD GLU A 18 -0.158 4.995 11.020 1.00 0.00 C ATOM 300 OE1 GLU A 18 1.004 4.641 11.312 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.988 5.383 11.867 1.00 0.00 O ATOM 0 H GLU A 18 0.494 4.579 6.378 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.235 6.508 7.627 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.155 4.859 8.315 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.989 6.360 9.203 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.543 5.447 9.453 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.719 3.912 9.262 1.00 0.00 H new ATOM 308 N MET A 19 1.760 7.432 6.579 1.00 0.00 N ATOM 309 CA MET A 19 2.575 8.586 6.221 1.00 0.00 C ATOM 310 C MET A 19 2.218 9.144 4.843 1.00 0.00 C ATOM 311 O MET A 19 2.692 10.214 4.461 1.00 0.00 O ATOM 312 CB MET A 19 4.051 8.206 6.248 1.00 0.00 C ATOM 313 CG MET A 19 4.411 7.016 5.371 1.00 0.00 C ATOM 314 SD MET A 19 5.452 5.813 6.226 1.00 0.00 S ATOM 315 CE MET A 19 5.974 4.781 4.861 1.00 0.00 C ATOM 0 H MET A 19 2.210 6.532 6.410 1.00 0.00 H new ATOM 0 HA MET A 19 2.373 9.365 6.956 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.641 9.066 5.932 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.337 7.984 7.276 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.497 6.526 5.036 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.928 7.370 4.479 1.00 0.00 H new ATOM 0 HE1 MET A 19 5.707 3.744 5.066 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.480 5.109 3.947 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.054 4.860 4.738 1.00 0.00 H new ATOM 325 N ASN A 20 1.401 8.408 4.099 1.00 0.00 N ATOM 326 CA ASN A 20 0.994 8.819 2.759 1.00 0.00 C ATOM 327 C ASN A 20 2.191 8.839 1.818 1.00 0.00 C ATOM 328 O ASN A 20 2.385 9.784 1.054 1.00 0.00 O ATOM 329 CB ASN A 20 0.310 10.190 2.790 1.00 0.00 C ATOM 330 CG ASN A 20 -1.169 10.090 3.102 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.620 9.132 3.730 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.935 11.082 2.664 1.00 0.00 N ATOM 0 H ASN A 20 1.005 7.518 4.402 1.00 0.00 H new ATOM 0 HA ASN A 20 0.274 8.090 2.386 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.795 10.818 3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.443 10.681 1.826 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.939 11.069 2.844 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.520 11.857 2.147 1.00 0.00 H new ATOM 339 N LEU A 21 2.993 7.778 1.881 1.00 0.00 N ATOM 340 CA LEU A 21 4.177 7.651 1.040 1.00 0.00 C ATOM 341 C LEU A 21 3.786 7.703 -0.436 1.00 0.00 C ATOM 342 O LEU A 21 2.620 7.506 -0.778 1.00 0.00 O ATOM 343 CB LEU A 21 4.893 6.332 1.350 1.00 0.00 C ATOM 344 CG LEU A 21 6.399 6.317 1.066 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.107 5.342 1.995 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.676 5.965 -0.393 1.00 0.00 C ATOM 0 H LEU A 21 2.841 6.990 2.511 1.00 0.00 H new ATOM 0 HA LEU A 21 4.851 8.481 1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.737 6.092 2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.423 5.538 0.769 1.00 0.00 H new ATOM 0 HG LEU A 21 6.789 7.318 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.175 5.344 1.779 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.945 5.643 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.708 4.339 1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.752 5.961 -0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.269 4.978 -0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.205 6.704 -1.041 1.00 0.00 H new ATOM 358 N ASN A 22 4.765 7.976 -1.305 1.00 0.00 N ATOM 359 CA ASN A 22 4.534 8.062 -2.755 1.00 0.00 C ATOM 360 C ASN A 22 3.588 6.966 -3.256 1.00 0.00 C ATOM 361 O ASN A 22 3.739 5.793 -2.913 1.00 0.00 O ATOM 362 CB ASN A 22 5.866 7.972 -3.503 1.00 0.00 C ATOM 363 CG ASN A 22 5.792 8.580 -4.890 1.00 0.00 C ATOM 364 OD1 ASN A 22 6.002 7.756 -5.910 1.00 0.00 O flip ATOM 365 ND2 ASN A 22 5.550 9.778 -5.044 1.00 0.00 N flip ATOM 0 H ASN A 22 5.733 8.143 -1.029 1.00 0.00 H new ATOM 0 HA ASN A 22 4.060 9.024 -2.951 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.638 8.481 -2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.165 6.927 -3.583 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.395 10.375 -4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.505 10.172 -5.984 1.00 0.00 H new ATOM 372 N ARG A 23 2.605 7.368 -4.059 1.00 0.00 N ATOM 373 CA ARG A 23 1.616 6.439 -4.604 1.00 0.00 C ATOM 374 C ARG A 23 2.269 5.240 -5.287 1.00 0.00 C ATOM 375 O ARG A 23 1.661 4.174 -5.395 1.00 0.00 O ATOM 376 CB ARG A 23 0.704 7.165 -5.595 1.00 0.00 C ATOM 377 CG ARG A 23 -0.657 6.510 -5.762 1.00 0.00 C ATOM 378 CD ARG A 23 -1.450 6.536 -4.464 1.00 0.00 C ATOM 379 NE ARG A 23 -2.888 6.650 -4.704 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.477 7.728 -5.223 1.00 0.00 C ATOM 381 NH1 ARG A 23 -2.759 8.794 -5.563 1.00 0.00 N ATOM 382 NH2 ARG A 23 -4.790 7.740 -5.404 1.00 0.00 N ATOM 0 H ARG A 23 2.472 8.337 -4.348 1.00 0.00 H new ATOM 0 HA ARG A 23 1.027 6.063 -3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.565 8.193 -5.261 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.198 7.209 -6.566 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.217 7.025 -6.542 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.528 5.479 -6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.248 5.627 -3.897 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.117 7.374 -3.852 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.478 5.855 -4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.748 8.792 -5.428 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.219 9.614 -5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.348 6.926 -5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.243 8.563 -5.801 1.00 0.00 H new ATOM 396 N ASP A 24 3.501 5.412 -5.750 1.00 0.00 N ATOM 397 CA ASP A 24 4.210 4.332 -6.424 1.00 0.00 C ATOM 398 C ASP A 24 4.647 3.257 -5.436 1.00 0.00 C ATOM 399 O ASP A 24 4.659 2.070 -5.764 1.00 0.00 O ATOM 400 CB ASP A 24 5.425 4.878 -7.177 1.00 0.00 C ATOM 401 CG ASP A 24 5.635 4.190 -8.512 1.00 0.00 C ATOM 402 OD1 ASP A 24 6.338 3.157 -8.543 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.098 4.683 -9.525 1.00 0.00 O ATOM 0 H ASP A 24 4.027 6.283 -5.672 1.00 0.00 H new ATOM 0 HA ASP A 24 3.523 3.878 -7.139 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.298 5.948 -7.339 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.316 4.752 -6.562 1.00 0.00 H new ATOM 408 N PHE A 25 4.991 3.672 -4.221 1.00 0.00 N ATOM 409 CA PHE A 25 5.410 2.733 -3.192 1.00 0.00 C ATOM 410 C PHE A 25 4.193 2.012 -2.634 1.00 0.00 C ATOM 411 O PHE A 25 4.213 0.801 -2.424 1.00 0.00 O ATOM 412 CB PHE A 25 6.159 3.456 -2.071 1.00 0.00 C ATOM 413 CG PHE A 25 7.112 2.571 -1.319 1.00 0.00 C ATOM 414 CD1 PHE A 25 7.972 1.724 -1.999 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.148 2.585 0.066 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.849 0.907 -1.312 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.024 1.770 0.759 1.00 0.00 C ATOM 418 CZ PHE A 25 8.876 0.930 0.069 1.00 0.00 C ATOM 0 H PHE A 25 4.987 4.649 -3.928 1.00 0.00 H new ATOM 0 HA PHE A 25 6.088 2.004 -3.636 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.712 4.294 -2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.435 3.874 -1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.957 1.702 -3.079 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.484 3.240 0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.513 0.251 -1.854 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.042 1.790 1.839 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.562 0.293 0.608 1.00 0.00 H new ATOM 428 N ILE A 26 3.123 2.770 -2.419 1.00 0.00 N ATOM 429 CA ILE A 26 1.880 2.211 -1.911 1.00 0.00 C ATOM 430 C ILE A 26 1.334 1.180 -2.898 1.00 0.00 C ATOM 431 O ILE A 26 0.888 0.104 -2.503 1.00 0.00 O ATOM 432 CB ILE A 26 0.832 3.325 -1.664 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.317 4.259 -0.549 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.535 2.737 -1.310 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.331 5.354 -0.190 1.00 0.00 C ATOM 0 H ILE A 26 3.094 3.775 -2.590 1.00 0.00 H new ATOM 0 HA ILE A 26 2.084 1.722 -0.958 1.00 0.00 H new ATOM 0 HB ILE A 26 0.718 3.895 -2.586 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.527 3.667 0.342 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.257 4.717 -0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.247 3.546 -1.143 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.884 2.109 -2.130 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.449 2.136 -0.404 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.747 5.972 0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.139 5.972 -1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.603 4.906 0.149 1.00 0.00 H new ATOM 447 N GLU A 27 1.388 1.513 -4.183 1.00 0.00 N ATOM 448 CA GLU A 27 0.910 0.611 -5.220 1.00 0.00 C ATOM 449 C GLU A 27 1.902 -0.525 -5.430 1.00 0.00 C ATOM 450 O GLU A 27 1.519 -1.655 -5.730 1.00 0.00 O ATOM 451 CB GLU A 27 0.692 1.370 -6.531 1.00 0.00 C ATOM 452 CG GLU A 27 -0.560 0.943 -7.281 1.00 0.00 C ATOM 453 CD GLU A 27 -0.898 1.874 -8.429 1.00 0.00 C ATOM 454 OE1 GLU A 27 -0.002 2.145 -9.256 1.00 0.00 O ATOM 455 OE2 GLU A 27 -2.058 2.331 -8.501 1.00 0.00 O ATOM 0 H GLU A 27 1.757 2.399 -4.529 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.043 0.190 -4.899 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.631 2.437 -6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.559 1.223 -7.175 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.422 -0.067 -7.666 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.400 0.907 -6.587 1.00 0.00 H new ATOM 462 N LEU A 28 3.180 -0.212 -5.260 1.00 0.00 N ATOM 463 CA LEU A 28 4.240 -1.197 -5.419 1.00 0.00 C ATOM 464 C LEU A 28 4.146 -2.254 -4.321 1.00 0.00 C ATOM 465 O LEU A 28 4.207 -3.454 -4.593 1.00 0.00 O ATOM 466 CB LEU A 28 5.605 -0.487 -5.400 1.00 0.00 C ATOM 467 CG LEU A 28 6.827 -1.365 -5.104 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.069 -0.789 -5.768 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.035 -1.489 -3.604 1.00 0.00 C ATOM 0 H LEU A 28 3.508 0.721 -5.011 1.00 0.00 H new ATOM 0 HA LEU A 28 4.129 -1.705 -6.377 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.755 -0.009 -6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.566 0.307 -4.654 1.00 0.00 H new ATOM 0 HG LEU A 28 6.648 -2.359 -5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.927 -1.424 -5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.918 -0.745 -6.847 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.253 0.215 -5.386 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.906 -2.115 -3.408 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.196 -0.500 -3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.153 -1.942 -3.151 1.00 0.00 H new ATOM 481 N ILE A 29 3.979 -1.802 -3.084 1.00 0.00 N ATOM 482 CA ILE A 29 3.860 -2.715 -1.959 1.00 0.00 C ATOM 483 C ILE A 29 2.546 -3.481 -2.046 1.00 0.00 C ATOM 484 O ILE A 29 2.463 -4.640 -1.645 1.00 0.00 O ATOM 485 CB ILE A 29 3.932 -1.972 -0.610 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.163 -1.066 -0.560 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.963 -2.967 0.538 1.00 0.00 C ATOM 488 CD1 ILE A 29 4.922 0.239 0.168 1.00 0.00 C ATOM 0 H ILE A 29 3.923 -0.814 -2.837 1.00 0.00 H new ATOM 0 HA ILE A 29 4.699 -3.409 -2.009 1.00 0.00 H new ATOM 0 HB ILE A 29 3.042 -1.350 -0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.978 -1.600 -0.072 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.488 -0.851 -1.578 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.014 -2.429 1.485 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.060 -3.577 0.515 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.838 -3.610 0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.837 0.832 0.165 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.129 0.794 -0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.627 0.033 1.197 1.00 0.00 H new ATOM 500 N GLU A 30 1.523 -2.825 -2.587 1.00 0.00 N ATOM 501 CA GLU A 30 0.214 -3.448 -2.745 1.00 0.00 C ATOM 502 C GLU A 30 0.224 -4.410 -3.925 1.00 0.00 C ATOM 503 O GLU A 30 -0.463 -5.431 -3.913 1.00 0.00 O ATOM 504 CB GLU A 30 -0.864 -2.383 -2.948 1.00 0.00 C ATOM 505 CG GLU A 30 -2.263 -2.855 -2.587 1.00 0.00 C ATOM 506 CD GLU A 30 -3.313 -2.378 -3.573 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.230 -1.211 -4.010 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.218 -3.172 -3.907 1.00 0.00 O ATOM 0 H GLU A 30 1.576 -1.863 -2.923 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.012 -4.007 -1.837 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.618 -1.509 -2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.855 -2.063 -3.990 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.276 -3.944 -2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.517 -2.496 -1.590 1.00 0.00 H new ATOM 515 N ASN A 31 1.010 -4.074 -4.944 1.00 0.00 N ATOM 516 CA ASN A 31 1.116 -4.904 -6.137 1.00 0.00 C ATOM 517 C ASN A 31 1.812 -6.223 -5.825 1.00 0.00 C ATOM 518 O ASN A 31 1.527 -7.248 -6.445 1.00 0.00 O ATOM 519 CB ASN A 31 1.873 -4.154 -7.235 1.00 0.00 C ATOM 520 CG ASN A 31 0.967 -3.255 -8.052 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.241 -3.193 -7.819 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.546 -2.551 -9.018 1.00 0.00 N ATOM 0 H ASN A 31 1.583 -3.231 -4.966 1.00 0.00 H new ATOM 0 HA ASN A 31 0.108 -5.127 -6.488 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.663 -3.554 -6.783 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.357 -4.874 -7.895 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.986 -1.929 -9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.550 -2.633 -9.177 1.00 0.00 H new ATOM 529 N GLU A 32 2.712 -6.198 -4.848 1.00 0.00 N ATOM 530 CA GLU A 32 3.427 -7.401 -4.445 1.00 0.00 C ATOM 531 C GLU A 32 2.541 -8.233 -3.535 1.00 0.00 C ATOM 532 O GLU A 32 2.391 -9.441 -3.718 1.00 0.00 O ATOM 533 CB GLU A 32 4.732 -7.042 -3.732 1.00 0.00 C ATOM 534 CG GLU A 32 5.667 -8.224 -3.541 1.00 0.00 C ATOM 535 CD GLU A 32 6.835 -8.206 -4.507 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.567 -7.194 -4.535 1.00 0.00 O ATOM 537 OE2 GLU A 32 7.020 -9.204 -5.235 1.00 0.00 O ATOM 0 H GLU A 32 2.962 -5.360 -4.323 1.00 0.00 H new ATOM 0 HA GLU A 32 3.677 -7.979 -5.335 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.248 -6.270 -4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.498 -6.614 -2.757 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.046 -8.221 -2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.107 -9.150 -3.671 1.00 0.00 H new ATOM 544 N ILE A 33 1.933 -7.560 -2.567 1.00 0.00 N ATOM 545 CA ILE A 33 1.028 -8.209 -1.633 1.00 0.00 C ATOM 546 C ILE A 33 -0.178 -8.765 -2.390 1.00 0.00 C ATOM 547 O ILE A 33 -0.741 -9.792 -2.011 1.00 0.00 O ATOM 548 CB ILE A 33 0.565 -7.212 -0.542 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.771 -6.694 0.241 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.440 -7.847 0.412 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.495 -5.412 0.995 1.00 0.00 C ATOM 0 H ILE A 33 2.052 -6.559 -2.409 1.00 0.00 H new ATOM 0 HA ILE A 33 1.553 -9.029 -1.144 1.00 0.00 H new ATOM 0 HB ILE A 33 0.070 -6.380 -1.043 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.092 -7.460 0.947 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.599 -6.530 -0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.741 -7.116 1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.316 -8.174 -0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.018 -8.705 0.904 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.394 -5.102 1.528 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.203 -4.632 0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.688 -5.577 1.710 1.00 0.00 H new ATOM 563 N LYS A 34 -0.561 -8.081 -3.467 1.00 0.00 N ATOM 564 CA LYS A 34 -1.688 -8.513 -4.282 1.00 0.00 C ATOM 565 C LYS A 34 -1.324 -9.772 -5.058 1.00 0.00 C ATOM 566 O LYS A 34 -2.060 -10.758 -5.043 1.00 0.00 O ATOM 567 CB LYS A 34 -2.103 -7.399 -5.243 1.00 0.00 C ATOM 568 CG LYS A 34 -3.155 -6.466 -4.668 1.00 0.00 C ATOM 569 CD LYS A 34 -4.488 -7.172 -4.488 1.00 0.00 C ATOM 570 CE LYS A 34 -5.546 -6.230 -3.935 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.699 -6.970 -3.353 1.00 0.00 N ATOM 0 H LYS A 34 -0.107 -7.228 -3.792 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.529 -8.738 -3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.222 -6.817 -5.515 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.486 -7.845 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.814 -6.080 -3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.283 -5.609 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.821 -7.573 -5.445 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.364 -8.019 -3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.101 -5.593 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.900 -5.574 -4.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.449 -6.297 -3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.066 -7.646 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.389 -7.484 -2.504 1.00 0.00 H new ATOM 585 N ARG A 35 -0.171 -9.739 -5.719 1.00 0.00 N ATOM 586 CA ARG A 35 0.302 -10.887 -6.480 1.00 0.00 C ATOM 587 C ARG A 35 0.672 -12.039 -5.543 1.00 0.00 C ATOM 588 O ARG A 35 0.689 -13.200 -5.951 1.00 0.00 O ATOM 589 CB ARG A 35 1.509 -10.499 -7.335 1.00 0.00 C ATOM 590 CG ARG A 35 1.729 -11.413 -8.530 1.00 0.00 C ATOM 591 CD ARG A 35 2.829 -12.429 -8.263 1.00 0.00 C ATOM 592 NE ARG A 35 4.160 -11.836 -8.376 1.00 0.00 N ATOM 593 CZ ARG A 35 5.295 -12.500 -8.155 1.00 0.00 C ATOM 594 NH1 ARG A 35 5.272 -13.783 -7.808 1.00 0.00 N ATOM 595 NH2 ARG A 35 6.459 -11.877 -8.281 1.00 0.00 N ATOM 0 H ARG A 35 0.451 -8.931 -5.742 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.503 -11.217 -7.136 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.379 -9.477 -7.690 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.403 -10.509 -6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.801 -11.934 -8.766 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.990 -10.815 -9.403 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.702 -12.847 -7.264 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.739 -13.255 -8.968 1.00 0.00 H new ATOM 0 HE ARG A 35 4.225 -10.853 -8.640 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.380 -14.269 -7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.146 -14.282 -7.641 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.484 -10.892 -8.546 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.329 -12.382 -8.113 1.00 0.00 H new ATOM 609 N ARG A 36 0.967 -11.706 -4.286 1.00 0.00 N ATOM 610 CA ARG A 36 1.335 -12.705 -3.289 1.00 0.00 C ATOM 611 C ARG A 36 0.104 -13.351 -2.643 1.00 0.00 C ATOM 612 O ARG A 36 0.237 -14.115 -1.687 1.00 0.00 O ATOM 613 CB ARG A 36 2.206 -12.055 -2.210 1.00 0.00 C ATOM 614 CG ARG A 36 3.683 -12.007 -2.567 1.00 0.00 C ATOM 615 CD ARG A 36 4.554 -11.914 -1.324 1.00 0.00 C ATOM 616 NE ARG A 36 5.793 -12.677 -1.465 1.00 0.00 N ATOM 617 CZ ARG A 36 6.704 -12.809 -0.500 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.524 -12.232 0.684 1.00 0.00 N ATOM 619 NH2 ARG A 36 7.800 -13.522 -0.720 1.00 0.00 N ATOM 0 H ARG A 36 0.957 -10.748 -3.936 1.00 0.00 H new ATOM 0 HA ARG A 36 1.892 -13.493 -3.796 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.851 -11.040 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.084 -12.605 -1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.950 -12.899 -3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.875 -11.150 -3.212 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.792 -10.869 -1.126 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.997 -12.283 -0.463 1.00 0.00 H new ATOM 0 HE ARG A 36 5.972 -13.137 -2.357 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.683 -11.682 0.861 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.227 -12.339 1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.945 -13.968 -1.626 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.498 -13.624 0.017 1.00 0.00 H new ATOM 633 N SER A 37 -1.093 -13.045 -3.153 1.00 0.00 N ATOM 634 CA SER A 37 -2.320 -13.607 -2.596 1.00 0.00 C ATOM 635 C SER A 37 -2.473 -13.207 -1.132 1.00 0.00 C ATOM 636 O SER A 37 -3.007 -13.963 -0.320 1.00 0.00 O ATOM 637 CB SER A 37 -2.314 -15.132 -2.724 1.00 0.00 C ATOM 638 OG SER A 37 -3.624 -15.659 -2.615 1.00 0.00 O ATOM 0 H SER A 37 -1.235 -12.416 -3.944 1.00 0.00 H new ATOM 0 HA SER A 37 -3.165 -13.210 -3.158 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.883 -15.418 -3.683 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.680 -15.562 -1.949 1.00 0.00 H new ATOM 0 HG SER A 37 -4.044 -15.325 -1.795 1.00 0.00 H new ATOM 644 N LEU A 38 -1.988 -12.015 -0.806 1.00 0.00 N ATOM 645 CA LEU A 38 -2.049 -11.501 0.555 1.00 0.00 C ATOM 646 C LEU A 38 -2.773 -10.154 0.598 1.00 0.00 C ATOM 647 O LEU A 38 -2.571 -9.363 1.519 1.00 0.00 O ATOM 648 CB LEU A 38 -0.631 -11.359 1.101 1.00 0.00 C ATOM 649 CG LEU A 38 -0.506 -11.459 2.617 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.637 -12.905 3.066 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.820 -10.877 3.073 1.00 0.00 C ATOM 0 H LEU A 38 -1.545 -11.382 -1.472 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.610 -12.201 1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.006 -12.129 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.231 -10.397 0.782 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.312 -10.884 3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.545 -12.959 4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.610 -13.293 2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.150 -13.502 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.898 -10.954 4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.638 -11.429 2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.878 -9.829 2.779 1.00 0.00 H new ATOM 663 N GLY A 39 -3.621 -9.896 -0.403 1.00 0.00 N ATOM 664 CA GLY A 39 -4.359 -8.645 -0.449 1.00 0.00 C ATOM 665 C GLY A 39 -5.424 -8.543 0.630 1.00 0.00 C ATOM 666 O GLY A 39 -6.010 -7.481 0.823 1.00 0.00 O ATOM 0 H GLY A 39 -3.807 -10.532 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.662 -7.814 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.830 -8.543 -1.427 1.00 0.00 H new ATOM 670 N HIS A 40 -5.673 -9.634 1.348 1.00 0.00 N ATOM 671 CA HIS A 40 -6.657 -9.613 2.419 1.00 0.00 C ATOM 672 C HIS A 40 -6.027 -9.017 3.672 1.00 0.00 C ATOM 673 O HIS A 40 -6.691 -8.336 4.454 1.00 0.00 O ATOM 674 CB HIS A 40 -7.180 -11.016 2.702 1.00 0.00 C ATOM 675 CG HIS A 40 -8.228 -11.060 3.772 1.00 0.00 C ATOM 676 ND1 HIS A 40 -9.544 -10.712 3.552 1.00 0.00 N ATOM 677 CD2 HIS A 40 -8.148 -11.414 5.077 1.00 0.00 C ATOM 678 CE1 HIS A 40 -10.228 -10.848 4.675 1.00 0.00 C ATOM 679 NE2 HIS A 40 -9.403 -11.273 5.614 1.00 0.00 N ATOM 0 H HIS A 40 -5.212 -10.533 1.208 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.502 -8.997 2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.593 -11.433 1.783 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -6.346 -11.654 2.995 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -7.262 -11.745 5.598 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -11.281 -10.646 4.802 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -9.657 -11.466 6.583 1.00 0.00 H new ATOM 688 N ILE A 41 -4.728 -9.263 3.838 1.00 0.00 N ATOM 689 CA ILE A 41 -3.979 -8.740 4.973 1.00 0.00 C ATOM 690 C ILE A 41 -4.046 -7.207 4.984 1.00 0.00 C ATOM 691 O ILE A 41 -4.024 -6.573 6.039 1.00 0.00 O ATOM 692 CB ILE A 41 -2.500 -9.230 4.916 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.884 -9.265 6.314 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.645 -8.383 3.969 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.649 -10.142 7.279 1.00 0.00 C ATOM 0 H ILE A 41 -4.172 -9.826 3.194 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.425 -9.112 5.895 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.515 -10.244 4.516 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.857 -9.623 6.243 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.841 -8.251 6.711 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.623 -8.763 3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.057 -8.435 2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.645 -7.347 4.307 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.160 -10.124 8.253 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.669 -9.771 7.378 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.670 -11.165 6.903 1.00 0.00 H new