USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 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 -81:sc= 0.457 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 -4:sc= 0.921 USER MOD Single : A 19 MET CE :methyl 168:sc= -6.74! (180deg=-7.01!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.0449 K(o=-0.045,f=-2.1!) USER MOD Single : A 31 ASN : amide:sc= -0.503 K(o=-0.5,f=-2.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -45:sc= 1.08 USER MOD Single : A 40 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=0) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.594 -9.303 6.939 1.00 0.00 N ATOM 109 CA GLU A 7 5.642 -8.305 7.996 1.00 0.00 C ATOM 110 C GLU A 7 6.388 -7.066 7.520 1.00 0.00 C ATOM 111 O GLU A 7 6.037 -5.945 7.878 1.00 0.00 O ATOM 112 CB GLU A 7 6.303 -8.885 9.251 1.00 0.00 C ATOM 113 CG GLU A 7 5.339 -9.081 10.410 1.00 0.00 C ATOM 114 CD GLU A 7 5.324 -7.900 11.361 1.00 0.00 C ATOM 115 OE1 GLU A 7 6.380 -7.606 11.959 1.00 0.00 O ATOM 116 OE2 GLU A 7 4.255 -7.271 11.510 1.00 0.00 O ATOM 0 HA GLU A 7 4.622 -8.017 8.249 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.758 -9.843 9.002 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.108 -8.222 9.567 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.334 -9.241 10.019 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.615 -9.981 10.959 1.00 0.00 H new ATOM 123 N LEU A 8 7.409 -7.281 6.702 1.00 0.00 N ATOM 124 CA LEU A 8 8.204 -6.186 6.161 1.00 0.00 C ATOM 125 C LEU A 8 7.494 -5.536 4.980 1.00 0.00 C ATOM 126 O LEU A 8 7.553 -4.321 4.795 1.00 0.00 O ATOM 127 CB LEU A 8 9.576 -6.691 5.727 1.00 0.00 C ATOM 128 CG LEU A 8 10.624 -6.731 6.839 1.00 0.00 C ATOM 129 CD1 LEU A 8 11.051 -5.323 7.217 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.094 -7.478 8.055 1.00 0.00 C ATOM 0 H LEU A 8 7.708 -8.207 6.397 1.00 0.00 H new ATOM 0 HA LEU A 8 8.331 -5.439 6.945 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.465 -7.694 5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.944 -6.055 4.922 1.00 0.00 H new ATOM 0 HG LEU A 8 11.497 -7.267 6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.797 -5.370 8.010 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.478 -4.826 6.346 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.185 -4.762 7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.857 -7.494 8.833 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.203 -6.976 8.431 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.842 -8.500 7.773 1.00 0.00 H new ATOM 142 N LEU A 9 6.822 -6.361 4.185 1.00 0.00 N ATOM 143 CA LEU A 9 6.097 -5.879 3.018 1.00 0.00 C ATOM 144 C LEU A 9 4.807 -5.184 3.426 1.00 0.00 C ATOM 145 O LEU A 9 4.487 -4.102 2.931 1.00 0.00 O ATOM 146 CB LEU A 9 5.793 -7.042 2.071 1.00 0.00 C ATOM 147 CG LEU A 9 5.092 -6.657 0.767 1.00 0.00 C ATOM 148 CD1 LEU A 9 6.044 -5.899 -0.146 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.552 -7.897 0.069 1.00 0.00 C ATOM 0 H LEU A 9 6.765 -7.369 4.329 1.00 0.00 H new ATOM 0 HA LEU A 9 6.725 -5.153 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.729 -7.544 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.171 -7.766 2.598 1.00 0.00 H new ATOM 0 HG LEU A 9 4.253 -6.003 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.529 -5.633 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.383 -4.992 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.903 -6.528 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.056 -7.606 -0.857 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.375 -8.575 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.837 -8.399 0.721 1.00 0.00 H new ATOM 161 N ILE A 10 4.065 -5.806 4.331 1.00 0.00 N ATOM 162 CA ILE A 10 2.813 -5.233 4.792 1.00 0.00 C ATOM 163 C ILE A 10 3.069 -3.984 5.628 1.00 0.00 C ATOM 164 O ILE A 10 2.293 -3.030 5.585 1.00 0.00 O ATOM 165 CB ILE A 10 1.979 -6.264 5.579 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.638 -7.433 4.659 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.702 -5.640 6.132 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.250 -8.687 5.396 1.00 0.00 C ATOM 0 H ILE A 10 4.307 -6.701 4.757 1.00 0.00 H new ATOM 0 HA ILE A 10 2.234 -4.944 3.915 1.00 0.00 H new ATOM 0 HB ILE A 10 2.566 -6.616 6.427 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.820 -7.140 4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.497 -7.646 4.023 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.137 -6.393 6.681 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.959 -4.819 6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.096 -5.261 5.309 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.021 -9.475 4.678 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.075 -9.005 6.033 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.372 -8.491 6.011 1.00 0.00 H new ATOM 180 N GLU A 11 4.171 -3.984 6.366 1.00 0.00 N ATOM 181 CA GLU A 11 4.529 -2.833 7.180 1.00 0.00 C ATOM 182 C GLU A 11 4.772 -1.620 6.293 1.00 0.00 C ATOM 183 O GLU A 11 4.561 -0.484 6.710 1.00 0.00 O ATOM 184 CB GLU A 11 5.776 -3.125 8.012 1.00 0.00 C ATOM 185 CG GLU A 11 5.475 -3.721 9.377 1.00 0.00 C ATOM 186 CD GLU A 11 5.351 -2.666 10.459 1.00 0.00 C ATOM 187 OE1 GLU A 11 6.394 -2.252 11.008 1.00 0.00 O ATOM 188 OE2 GLU A 11 4.211 -2.253 10.758 1.00 0.00 O ATOM 0 H GLU A 11 4.828 -4.763 6.417 1.00 0.00 H new ATOM 0 HA GLU A 11 3.701 -2.623 7.857 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.418 -3.811 7.460 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.338 -2.200 8.145 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.548 -4.292 9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.266 -4.421 9.646 1.00 0.00 H new ATOM 195 N SER A 12 5.208 -1.870 5.060 1.00 0.00 N ATOM 196 CA SER A 12 5.465 -0.793 4.114 1.00 0.00 C ATOM 197 C SER A 12 4.146 -0.212 3.627 1.00 0.00 C ATOM 198 O SER A 12 3.970 1.005 3.578 1.00 0.00 O ATOM 199 CB SER A 12 6.289 -1.301 2.930 1.00 0.00 C ATOM 200 OG SER A 12 7.231 -0.330 2.509 1.00 0.00 O ATOM 0 H SER A 12 5.389 -2.806 4.696 1.00 0.00 H new ATOM 0 HA SER A 12 6.036 -0.013 4.617 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.808 -2.217 3.211 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.626 -1.551 2.102 1.00 0.00 H new ATOM 0 HG SER A 12 6.788 0.327 1.932 1.00 0.00 H new ATOM 206 N TYR A 13 3.214 -1.097 3.287 1.00 0.00 N ATOM 207 CA TYR A 13 1.901 -0.673 2.826 1.00 0.00 C ATOM 208 C TYR A 13 1.154 0.017 3.956 1.00 0.00 C ATOM 209 O TYR A 13 0.474 1.021 3.750 1.00 0.00 O ATOM 210 CB TYR A 13 1.094 -1.870 2.327 1.00 0.00 C ATOM 211 CG TYR A 13 -0.224 -1.486 1.692 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.269 -0.935 0.418 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.422 -1.674 2.370 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.472 -0.581 -0.163 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.629 -1.323 1.795 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.649 -0.777 0.528 1.00 0.00 C ATOM 217 OH TYR A 13 -3.848 -0.427 -0.047 1.00 0.00 O ATOM 0 H TYR A 13 3.345 -2.108 3.323 1.00 0.00 H new ATOM 0 HA TYR A 13 2.033 0.026 2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.690 -2.423 1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.903 -2.543 3.163 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.650 -0.781 -0.127 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.410 -2.101 3.362 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.490 -0.153 -1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.552 -1.475 2.335 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.580 -0.631 0.572 1.00 0.00 H new ATOM 227 N PHE A 14 1.295 -0.530 5.159 1.00 0.00 N ATOM 228 CA PHE A 14 0.645 0.029 6.335 1.00 0.00 C ATOM 229 C PHE A 14 1.297 1.353 6.718 1.00 0.00 C ATOM 230 O PHE A 14 0.616 2.337 7.012 1.00 0.00 O ATOM 231 CB PHE A 14 0.726 -0.967 7.499 1.00 0.00 C ATOM 232 CG PHE A 14 -0.181 -2.176 7.372 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.766 -2.526 6.158 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.436 -2.971 8.480 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.582 -3.637 6.058 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.252 -4.086 8.382 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.826 -4.418 7.170 1.00 0.00 C ATOM 0 H PHE A 14 1.855 -1.362 5.344 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.404 0.216 6.107 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.756 -1.312 7.591 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.481 -0.443 8.423 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.580 -1.921 5.283 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.008 -2.717 9.431 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.029 -3.894 5.109 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.440 -4.696 9.253 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.464 -5.286 7.093 1.00 0.00 H new ATOM 247 N LYS A 15 2.625 1.371 6.695 1.00 0.00 N ATOM 248 CA LYS A 15 3.379 2.572 7.022 1.00 0.00 C ATOM 249 C LYS A 15 3.117 3.659 5.989 1.00 0.00 C ATOM 250 O LYS A 15 2.840 4.806 6.336 1.00 0.00 O ATOM 251 CB LYS A 15 4.876 2.259 7.079 1.00 0.00 C ATOM 252 CG LYS A 15 5.306 1.572 8.366 1.00 0.00 C ATOM 253 CD LYS A 15 5.306 2.535 9.541 1.00 0.00 C ATOM 254 CE LYS A 15 4.018 2.436 10.343 1.00 0.00 C ATOM 255 NZ LYS A 15 4.256 2.619 11.802 1.00 0.00 N ATOM 0 H LYS A 15 3.201 0.565 6.453 1.00 0.00 H new ATOM 0 HA LYS A 15 3.054 2.928 7.999 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.138 1.624 6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.437 3.187 6.967 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.634 0.740 8.577 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.304 1.152 8.239 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.156 2.321 10.188 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.432 3.555 9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.314 3.190 9.993 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.556 1.464 10.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.353 2.544 12.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.908 1.884 12.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.673 3.557 11.971 1.00 0.00 H new ATOM 269 N ALA A 16 3.210 3.285 4.716 1.00 0.00 N ATOM 270 CA ALA A 16 2.991 4.221 3.622 1.00 0.00 C ATOM 271 C ALA A 16 1.590 4.814 3.659 1.00 0.00 C ATOM 272 O ALA A 16 1.396 5.978 3.311 1.00 0.00 O ATOM 273 CB ALA A 16 3.246 3.539 2.286 1.00 0.00 C ATOM 0 H ALA A 16 3.437 2.336 4.418 1.00 0.00 H new ATOM 0 HA ALA A 16 3.697 5.043 3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.079 4.250 1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.276 3.184 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.566 2.694 2.173 1.00 0.00 H new ATOM 279 N THR A 17 0.612 4.021 4.082 1.00 0.00 N ATOM 280 CA THR A 17 -0.759 4.503 4.159 1.00 0.00 C ATOM 281 C THR A 17 -0.895 5.534 5.275 1.00 0.00 C ATOM 282 O THR A 17 -1.691 6.468 5.178 1.00 0.00 O ATOM 283 CB THR A 17 -1.731 3.344 4.386 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.351 2.581 5.516 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.826 2.403 3.206 1.00 0.00 C ATOM 0 H THR A 17 0.742 3.052 4.374 1.00 0.00 H new ATOM 0 HA THR A 17 -1.009 4.977 3.210 1.00 0.00 H new ATOM 0 HB THR A 17 -2.704 3.811 4.537 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.505 2.923 5.872 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.532 1.604 3.433 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.170 2.952 2.329 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.845 1.973 3.003 1.00 0.00 H new ATOM 293 N GLU A 18 -0.111 5.355 6.334 1.00 0.00 N ATOM 294 CA GLU A 18 -0.139 6.268 7.471 1.00 0.00 C ATOM 295 C GLU A 18 0.607 7.565 7.162 1.00 0.00 C ATOM 296 O GLU A 18 0.115 8.658 7.439 1.00 0.00 O ATOM 297 CB GLU A 18 0.464 5.592 8.706 1.00 0.00 C ATOM 298 CG GLU A 18 -0.577 5.100 9.699 1.00 0.00 C ATOM 299 CD GLU A 18 -0.095 3.915 10.510 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.523 4.134 11.574 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.336 2.766 10.085 1.00 0.00 O ATOM 0 H GLU A 18 0.552 4.585 6.428 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.180 6.520 7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.076 4.749 8.386 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.128 6.296 9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.843 5.914 10.374 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.484 4.823 9.162 1.00 0.00 H new ATOM 308 N MET A 19 1.799 7.433 6.596 1.00 0.00 N ATOM 309 CA MET A 19 2.623 8.586 6.255 1.00 0.00 C ATOM 310 C MET A 19 2.246 9.193 4.901 1.00 0.00 C ATOM 311 O MET A 19 2.745 10.258 4.535 1.00 0.00 O ATOM 312 CB MET A 19 4.094 8.178 6.243 1.00 0.00 C ATOM 313 CG MET A 19 4.486 7.274 5.082 1.00 0.00 C ATOM 314 SD MET A 19 6.266 7.014 4.977 1.00 0.00 S ATOM 315 CE MET A 19 6.343 5.226 4.952 1.00 0.00 C ATOM 0 H MET A 19 2.219 6.534 6.362 1.00 0.00 H new ATOM 0 HA MET A 19 2.448 9.349 7.014 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.708 9.078 6.210 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.325 7.668 7.179 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.988 6.311 5.192 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.131 7.712 4.149 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.349 4.909 4.677 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.098 4.837 5.940 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.629 4.841 4.224 1.00 0.00 H new ATOM 325 N ASN A 20 1.391 8.501 4.154 1.00 0.00 N ATOM 326 CA ASN A 20 0.970 8.958 2.834 1.00 0.00 C ATOM 327 C ASN A 20 2.148 8.942 1.867 1.00 0.00 C ATOM 328 O ASN A 20 2.324 9.859 1.063 1.00 0.00 O ATOM 329 CB ASN A 20 0.349 10.357 2.901 1.00 0.00 C ATOM 330 CG ASN A 20 -1.127 10.317 3.247 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.983 10.284 2.363 1.00 0.00 O ATOM 332 ND2 ASN A 20 -1.432 10.321 4.539 1.00 0.00 N ATOM 0 H ASN A 20 0.974 7.616 4.443 1.00 0.00 H new ATOM 0 HA ASN A 20 0.206 8.272 2.468 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.878 10.951 3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.481 10.857 1.941 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.409 10.296 4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.690 10.349 5.238 1.00 0.00 H new ATOM 339 N LEU A 21 2.952 7.885 1.955 1.00 0.00 N ATOM 340 CA LEU A 21 4.121 7.720 1.097 1.00 0.00 C ATOM 341 C LEU A 21 3.710 7.745 -0.375 1.00 0.00 C ATOM 342 O LEU A 21 2.543 7.527 -0.700 1.00 0.00 O ATOM 343 CB LEU A 21 4.821 6.396 1.429 1.00 0.00 C ATOM 344 CG LEU A 21 6.320 6.341 1.115 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.015 5.328 2.017 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.557 6.007 -0.357 1.00 0.00 C ATOM 0 H LEU A 21 2.812 7.123 2.619 1.00 0.00 H new ATOM 0 HA LEU A 21 4.811 8.545 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.683 6.189 2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.324 5.596 0.881 1.00 0.00 H new ATOM 0 HG LEU A 21 6.746 7.325 1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.079 5.301 1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.881 5.617 3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.582 4.341 1.856 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.628 5.974 -0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.116 5.037 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.096 6.772 -0.982 1.00 0.00 H new ATOM 358 N ASN A 22 4.673 8.020 -1.261 1.00 0.00 N ATOM 359 CA ASN A 22 4.418 8.083 -2.708 1.00 0.00 C ATOM 360 C ASN A 22 3.501 6.951 -3.182 1.00 0.00 C ATOM 361 O ASN A 22 3.647 5.801 -2.765 1.00 0.00 O ATOM 362 CB ASN A 22 5.739 8.033 -3.477 1.00 0.00 C ATOM 363 CG ASN A 22 5.620 8.628 -4.867 1.00 0.00 C ATOM 364 OD1 ASN A 22 4.617 9.256 -5.202 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.648 8.430 -5.686 1.00 0.00 N ATOM 0 H ASN A 22 5.642 8.204 -1.001 1.00 0.00 H new ATOM 0 HA ASN A 22 3.910 9.027 -2.907 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.503 8.573 -2.918 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.072 6.998 -3.555 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.624 8.805 -6.634 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.461 7.903 -5.366 1.00 0.00 H new ATOM 372 N ARG A 23 2.552 7.293 -4.048 1.00 0.00 N ATOM 373 CA ARG A 23 1.596 6.323 -4.575 1.00 0.00 C ATOM 374 C ARG A 23 2.296 5.133 -5.223 1.00 0.00 C ATOM 375 O ARG A 23 1.764 4.024 -5.234 1.00 0.00 O ATOM 376 CB ARG A 23 0.670 6.995 -5.590 1.00 0.00 C ATOM 377 CG ARG A 23 -0.529 6.139 -5.977 1.00 0.00 C ATOM 378 CD ARG A 23 -1.846 6.858 -5.718 1.00 0.00 C ATOM 379 NE ARG A 23 -3.000 6.012 -6.019 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.365 4.957 -5.291 1.00 0.00 C ATOM 381 NH1 ARG A 23 -2.672 4.607 -4.212 1.00 0.00 N ATOM 382 NH2 ARG A 23 -4.430 4.248 -5.641 1.00 0.00 N ATOM 0 H ARG A 23 2.424 8.241 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 23 1.010 5.950 -3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.314 7.939 -5.177 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.240 7.235 -6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.461 5.875 -7.032 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.507 5.207 -5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.889 7.172 -4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.891 7.762 -6.325 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.561 6.244 -6.838 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.853 5.148 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.960 3.798 -3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.969 4.510 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.710 3.440 -5.085 1.00 0.00 H new ATOM 396 N ASP A 24 3.483 5.367 -5.767 1.00 0.00 N ATOM 397 CA ASP A 24 4.232 4.301 -6.417 1.00 0.00 C ATOM 398 C ASP A 24 4.668 3.243 -5.411 1.00 0.00 C ATOM 399 O ASP A 24 4.694 2.052 -5.723 1.00 0.00 O ATOM 400 CB ASP A 24 5.452 4.870 -7.144 1.00 0.00 C ATOM 401 CG ASP A 24 5.093 5.485 -8.483 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.570 6.620 -8.493 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.335 4.833 -9.520 1.00 0.00 O ATOM 0 H ASP A 24 3.944 6.277 -5.771 1.00 0.00 H new ATOM 0 HA ASP A 24 3.575 3.828 -7.146 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.926 5.624 -6.516 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.183 4.076 -7.296 1.00 0.00 H new ATOM 408 N PHE A 25 4.991 3.678 -4.199 1.00 0.00 N ATOM 409 CA PHE A 25 5.407 2.763 -3.147 1.00 0.00 C ATOM 410 C PHE A 25 4.196 2.009 -2.623 1.00 0.00 C ATOM 411 O PHE A 25 4.232 0.794 -2.444 1.00 0.00 O ATOM 412 CB PHE A 25 6.083 3.530 -2.009 1.00 0.00 C ATOM 413 CG PHE A 25 7.045 2.697 -1.210 1.00 0.00 C ATOM 414 CD1 PHE A 25 7.979 1.895 -1.844 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.016 2.720 0.175 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.867 1.129 -1.112 1.00 0.00 C ATOM 417 CE2 PHE A 25 7.901 1.957 0.914 1.00 0.00 C ATOM 418 CZ PHE A 25 8.828 1.160 0.269 1.00 0.00 C ATOM 0 H PHE A 25 4.972 4.659 -3.922 1.00 0.00 H new ATOM 0 HA PHE A 25 6.125 2.053 -3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.615 4.386 -2.425 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.316 3.924 -1.342 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.014 1.868 -2.923 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.294 3.341 0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.590 0.507 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.868 1.984 1.993 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.521 0.563 0.843 1.00 0.00 H new ATOM 428 N ILE A 26 3.115 2.746 -2.401 1.00 0.00 N ATOM 429 CA ILE A 26 1.874 2.163 -1.920 1.00 0.00 C ATOM 430 C ILE A 26 1.343 1.147 -2.930 1.00 0.00 C ATOM 431 O ILE A 26 0.905 0.059 -2.557 1.00 0.00 O ATOM 432 CB ILE A 26 0.817 3.266 -1.658 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.291 4.182 -0.524 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.548 2.664 -1.323 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.297 5.264 -0.152 1.00 0.00 C ATOM 0 H ILE A 26 3.075 3.755 -2.548 1.00 0.00 H new ATOM 0 HA ILE A 26 2.075 1.651 -0.979 1.00 0.00 H new ATOM 0 HB ILE A 26 0.703 3.852 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.499 3.575 0.357 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.230 4.651 -0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.265 3.465 -1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.889 2.050 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.464 2.047 -0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.705 5.870 0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.106 5.897 -1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.636 4.804 0.174 1.00 0.00 H new ATOM 447 N GLU A 27 1.393 1.505 -4.208 1.00 0.00 N ATOM 448 CA GLU A 27 0.925 0.618 -5.262 1.00 0.00 C ATOM 449 C GLU A 27 1.910 -0.525 -5.465 1.00 0.00 C ATOM 450 O GLU A 27 1.521 -1.652 -5.774 1.00 0.00 O ATOM 451 CB GLU A 27 0.736 1.391 -6.568 1.00 0.00 C ATOM 452 CG GLU A 27 -0.481 0.952 -7.365 1.00 0.00 C ATOM 453 CD GLU A 27 -1.639 1.924 -7.245 1.00 0.00 C ATOM 454 OE1 GLU A 27 -2.275 1.960 -6.170 1.00 0.00 O ATOM 455 OE2 GLU A 27 -1.910 2.649 -8.226 1.00 0.00 O ATOM 0 H GLU A 27 1.752 2.401 -4.537 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.037 0.203 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.648 2.454 -6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.627 1.269 -7.184 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.205 0.849 -8.415 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.800 -0.032 -7.021 1.00 0.00 H new ATOM 462 N LEU A 28 3.189 -0.224 -5.280 1.00 0.00 N ATOM 463 CA LEU A 28 4.243 -1.216 -5.428 1.00 0.00 C ATOM 464 C LEU A 28 4.133 -2.265 -4.325 1.00 0.00 C ATOM 465 O LEU A 28 4.197 -3.467 -4.588 1.00 0.00 O ATOM 466 CB LEU A 28 5.612 -0.513 -5.401 1.00 0.00 C ATOM 467 CG LEU A 28 6.827 -1.388 -5.071 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.084 -0.805 -5.696 1.00 0.00 C ATOM 469 CD2 LEU A 28 6.993 -1.511 -3.565 1.00 0.00 C ATOM 0 H LEU A 28 3.522 0.706 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 28 4.137 -1.728 -6.384 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.778 -0.053 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.566 0.295 -4.671 1.00 0.00 H new ATOM 0 HG LEU A 28 6.663 -2.383 -5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.938 -1.437 -5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.964 -0.758 -6.778 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.253 0.199 -5.306 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.859 -2.135 -3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.139 -0.521 -3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.100 -1.966 -3.136 1.00 0.00 H new ATOM 481 N ILE A 29 3.954 -1.803 -3.095 1.00 0.00 N ATOM 482 CA ILE A 29 3.820 -2.704 -1.963 1.00 0.00 C ATOM 483 C ILE A 29 2.502 -3.465 -2.051 1.00 0.00 C ATOM 484 O ILE A 29 2.409 -4.619 -1.635 1.00 0.00 O ATOM 485 CB ILE A 29 3.887 -1.947 -0.622 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.139 -1.070 -0.567 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.876 -2.927 0.538 1.00 0.00 C ATOM 488 CD1 ILE A 29 4.925 0.244 0.152 1.00 0.00 C ATOM 0 H ILE A 29 3.899 -0.812 -2.858 1.00 0.00 H new ATOM 0 HA ILE A 29 4.654 -3.405 -2.001 1.00 0.00 H new ATOM 0 HB ILE A 29 3.010 -1.304 -0.542 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.937 -1.621 -0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.476 -0.868 -1.584 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.924 -2.378 1.478 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.959 -3.516 0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.737 -3.591 0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.854 0.814 0.153 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.149 0.815 -0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.617 0.051 1.180 1.00 0.00 H new ATOM 500 N GLU A 30 1.489 -2.812 -2.613 1.00 0.00 N ATOM 501 CA GLU A 30 0.180 -3.429 -2.774 1.00 0.00 C ATOM 502 C GLU A 30 0.203 -4.413 -3.937 1.00 0.00 C ATOM 503 O GLU A 30 -0.484 -5.433 -3.915 1.00 0.00 O ATOM 504 CB GLU A 30 -0.889 -2.362 -3.010 1.00 0.00 C ATOM 505 CG GLU A 30 -2.303 -2.843 -2.722 1.00 0.00 C ATOM 506 CD GLU A 30 -3.300 -2.389 -3.771 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.438 -1.164 -3.969 1.00 0.00 O ATOM 508 OE2 GLU A 30 -3.941 -3.260 -4.396 1.00 0.00 O ATOM 0 H GLU A 30 1.551 -1.856 -2.964 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.064 -3.969 -1.859 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.673 -1.498 -2.382 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.832 -2.025 -4.045 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.308 -3.932 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.616 -2.474 -1.745 1.00 0.00 H new ATOM 515 N ASN A 31 1.004 -4.096 -4.950 1.00 0.00 N ATOM 516 CA ASN A 31 1.128 -4.947 -6.125 1.00 0.00 C ATOM 517 C ASN A 31 1.859 -6.243 -5.787 1.00 0.00 C ATOM 518 O ASN A 31 1.628 -7.277 -6.414 1.00 0.00 O ATOM 519 CB ASN A 31 1.868 -4.201 -7.238 1.00 0.00 C ATOM 520 CG ASN A 31 0.939 -3.341 -8.074 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.281 -3.389 -7.915 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.515 -2.548 -8.970 1.00 0.00 N ATOM 0 H ASN A 31 1.578 -3.253 -4.979 1.00 0.00 H new ATOM 0 HA ASN A 31 0.126 -5.201 -6.469 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.643 -3.573 -6.798 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.370 -4.922 -7.883 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.942 -1.946 -9.561 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.530 -2.541 -9.067 1.00 0.00 H new ATOM 529 N GLU A 32 2.729 -6.188 -4.784 1.00 0.00 N ATOM 530 CA GLU A 32 3.475 -7.365 -4.358 1.00 0.00 C ATOM 531 C GLU A 32 2.596 -8.224 -3.465 1.00 0.00 C ATOM 532 O GLU A 32 2.495 -9.437 -3.646 1.00 0.00 O ATOM 533 CB GLU A 32 4.748 -6.958 -3.613 1.00 0.00 C ATOM 534 CG GLU A 32 5.761 -8.083 -3.480 1.00 0.00 C ATOM 535 CD GLU A 32 6.588 -8.274 -4.736 1.00 0.00 C ATOM 536 OE1 GLU A 32 7.213 -7.293 -5.192 1.00 0.00 O ATOM 537 OE2 GLU A 32 6.611 -9.406 -5.264 1.00 0.00 O ATOM 0 H GLU A 32 2.934 -5.342 -4.252 1.00 0.00 H new ATOM 0 HA GLU A 32 3.766 -7.937 -5.239 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.213 -6.122 -4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.479 -6.603 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.424 -7.872 -2.641 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.239 -9.011 -3.248 1.00 0.00 H new ATOM 544 N ILE A 33 1.941 -7.569 -2.516 1.00 0.00 N ATOM 545 CA ILE A 33 1.038 -8.243 -1.601 1.00 0.00 C ATOM 546 C ILE A 33 -0.149 -8.810 -2.374 1.00 0.00 C ATOM 547 O ILE A 33 -0.686 -9.861 -2.026 1.00 0.00 O ATOM 548 CB ILE A 33 0.542 -7.267 -0.511 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.732 -6.691 0.257 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.425 -7.947 0.453 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.418 -5.396 0.975 1.00 0.00 C ATOM 0 H ILE A 33 2.021 -6.564 -2.362 1.00 0.00 H new ATOM 0 HA ILE A 33 1.575 -9.058 -1.116 1.00 0.00 H new ATOM 0 HB ILE A 33 0.005 -6.458 -1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.075 -7.427 0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.555 -6.522 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.753 -7.230 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.290 -8.315 -0.099 1.00 0.00 H new ATOM 0 HG23 ILE A 33 0.076 -8.783 0.942 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.307 -5.045 1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.104 -4.645 0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.616 -5.564 1.694 1.00 0.00 H new ATOM 563 N LYS A 34 -0.544 -8.111 -3.437 1.00 0.00 N ATOM 564 CA LYS A 34 -1.655 -8.552 -4.267 1.00 0.00 C ATOM 565 C LYS A 34 -1.262 -9.798 -5.048 1.00 0.00 C ATOM 566 O LYS A 34 -2.016 -10.770 -5.110 1.00 0.00 O ATOM 567 CB LYS A 34 -2.079 -7.437 -5.222 1.00 0.00 C ATOM 568 CG LYS A 34 -3.120 -6.501 -4.630 1.00 0.00 C ATOM 569 CD LYS A 34 -4.514 -6.807 -5.154 1.00 0.00 C ATOM 570 CE LYS A 34 -5.580 -6.088 -4.343 1.00 0.00 C ATOM 571 NZ LYS A 34 -6.952 -6.384 -4.842 1.00 0.00 N ATOM 0 H LYS A 34 -0.110 -7.239 -3.740 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.500 -8.795 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.200 -6.858 -5.507 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.477 -7.881 -6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.112 -6.589 -3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.860 -5.470 -4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.586 -6.507 -6.199 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.690 -7.882 -5.118 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.502 -6.385 -3.297 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.403 -5.013 -4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.650 -5.875 -4.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.035 -6.078 -5.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.131 -7.407 -4.780 1.00 0.00 H new ATOM 585 N ARG A 35 -0.065 -9.770 -5.624 1.00 0.00 N ATOM 586 CA ARG A 35 0.443 -10.908 -6.380 1.00 0.00 C ATOM 587 C ARG A 35 0.790 -12.063 -5.440 1.00 0.00 C ATOM 588 O ARG A 35 0.797 -13.225 -5.845 1.00 0.00 O ATOM 589 CB ARG A 35 1.678 -10.501 -7.187 1.00 0.00 C ATOM 590 CG ARG A 35 1.979 -11.435 -8.349 1.00 0.00 C ATOM 591 CD ARG A 35 2.627 -10.692 -9.506 1.00 0.00 C ATOM 592 NE ARG A 35 2.162 -11.185 -10.802 1.00 0.00 N ATOM 593 CZ ARG A 35 2.623 -12.290 -11.390 1.00 0.00 C ATOM 594 NH1 ARG A 35 3.563 -13.027 -10.805 1.00 0.00 N ATOM 595 NH2 ARG A 35 2.141 -12.660 -12.568 1.00 0.00 N ATOM 0 H ARG A 35 0.570 -8.973 -5.582 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.335 -11.239 -7.068 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.535 -9.491 -7.571 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.542 -10.470 -6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.639 -12.235 -8.013 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.056 -11.905 -8.688 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.407 -9.628 -9.422 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.710 -10.799 -9.445 1.00 0.00 H new ATOM 0 HE ARG A 35 1.441 -10.651 -11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.938 -12.749 -9.898 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.909 -13.870 -11.263 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.420 -12.100 -13.022 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.492 -13.504 -13.020 1.00 0.00 H new ATOM 609 N ARG A 36 1.075 -11.732 -4.179 1.00 0.00 N ATOM 610 CA ARG A 36 1.418 -12.732 -3.176 1.00 0.00 C ATOM 611 C ARG A 36 0.172 -13.379 -2.561 1.00 0.00 C ATOM 612 O ARG A 36 0.282 -14.161 -1.616 1.00 0.00 O ATOM 613 CB ARG A 36 2.259 -12.085 -2.070 1.00 0.00 C ATOM 614 CG ARG A 36 3.745 -12.033 -2.384 1.00 0.00 C ATOM 615 CD ARG A 36 4.530 -11.352 -1.271 1.00 0.00 C ATOM 616 NE ARG A 36 5.750 -12.084 -0.935 1.00 0.00 N ATOM 617 CZ ARG A 36 6.414 -11.943 0.213 1.00 0.00 C ATOM 618 NH1 ARG A 36 5.985 -11.097 1.145 1.00 0.00 N ATOM 619 NH2 ARG A 36 7.514 -12.652 0.431 1.00 0.00 N ATOM 0 H ARG A 36 1.074 -10.773 -3.831 1.00 0.00 H new ATOM 0 HA ARG A 36 1.989 -13.516 -3.673 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.898 -11.071 -1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.112 -12.639 -1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.122 -13.045 -2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.901 -11.497 -3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.788 -10.338 -1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.902 -11.267 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 36 6.116 -12.744 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.140 -10.548 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.501 -10.997 2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.850 -13.303 -0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.024 -12.546 1.308 1.00 0.00 H new ATOM 633 N SER A 37 -1.015 -13.053 -3.083 1.00 0.00 N ATOM 634 CA SER A 37 -2.255 -13.614 -2.556 1.00 0.00 C ATOM 635 C SER A 37 -2.426 -13.236 -1.090 1.00 0.00 C ATOM 636 O SER A 37 -2.945 -14.014 -0.288 1.00 0.00 O ATOM 637 CB SER A 37 -2.259 -15.136 -2.709 1.00 0.00 C ATOM 638 OG SER A 37 -3.454 -15.697 -2.193 1.00 0.00 O ATOM 0 H SER A 37 -1.139 -12.408 -3.864 1.00 0.00 H new ATOM 0 HA SER A 37 -3.089 -13.203 -3.125 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.155 -15.399 -3.762 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.400 -15.559 -2.188 1.00 0.00 H new ATOM 0 HG SER A 37 -3.659 -15.289 -1.326 1.00 0.00 H new ATOM 644 N LEU A 38 -1.970 -12.036 -0.747 1.00 0.00 N ATOM 645 CA LEU A 38 -2.050 -11.543 0.622 1.00 0.00 C ATOM 646 C LEU A 38 -2.810 -10.218 0.700 1.00 0.00 C ATOM 647 O LEU A 38 -2.717 -9.509 1.700 1.00 0.00 O ATOM 648 CB LEU A 38 -0.641 -11.370 1.181 1.00 0.00 C ATOM 649 CG LEU A 38 -0.534 -11.474 2.699 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.719 -12.915 3.146 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.806 -10.938 3.170 1.00 0.00 C ATOM 0 H LEU A 38 -1.539 -11.384 -1.403 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.598 -12.274 1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.007 -12.124 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.260 -10.397 0.870 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.324 -10.871 3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.640 -12.972 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.702 -13.269 2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.052 -13.538 2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.869 -11.018 4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.610 -11.518 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.903 -9.893 2.877 1.00 0.00 H new ATOM 663 N GLY A 39 -3.566 -9.883 -0.349 1.00 0.00 N ATOM 664 CA GLY A 39 -4.321 -8.640 -0.340 1.00 0.00 C ATOM 665 C GLY A 39 -5.310 -8.583 0.811 1.00 0.00 C ATOM 666 O GLY A 39 -5.673 -7.507 1.276 1.00 0.00 O ATOM 0 H GLY A 39 -3.667 -10.444 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.632 -7.798 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.856 -8.534 -1.284 1.00 0.00 H new ATOM 670 N HIS A 40 -5.739 -9.749 1.286 1.00 0.00 N ATOM 671 CA HIS A 40 -6.674 -9.811 2.403 1.00 0.00 C ATOM 672 C HIS A 40 -6.063 -9.171 3.650 1.00 0.00 C ATOM 673 O HIS A 40 -6.780 -8.680 4.523 1.00 0.00 O ATOM 674 CB HIS A 40 -7.059 -11.257 2.694 1.00 0.00 C ATOM 675 CG HIS A 40 -8.259 -11.393 3.578 1.00 0.00 C ATOM 676 ND1 HIS A 40 -9.517 -11.696 3.100 1.00 0.00 N ATOM 677 CD2 HIS A 40 -8.390 -11.267 4.920 1.00 0.00 C ATOM 678 CE1 HIS A 40 -10.369 -11.750 4.108 1.00 0.00 C ATOM 679 NE2 HIS A 40 -9.710 -11.495 5.224 1.00 0.00 N ATOM 0 H HIS A 40 -5.456 -10.657 0.917 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.571 -9.256 2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.253 -11.769 1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -6.214 -11.762 3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -7.603 -11.031 5.621 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -11.425 -11.966 4.033 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -10.115 -11.471 6.160 1.00 0.00 H new ATOM 688 N ILE A 41 -4.732 -9.182 3.724 1.00 0.00 N ATOM 689 CA ILE A 41 -4.015 -8.608 4.854 1.00 0.00 C ATOM 690 C ILE A 41 -4.082 -7.075 4.822 1.00 0.00 C ATOM 691 O ILE A 41 -4.070 -6.416 5.863 1.00 0.00 O ATOM 692 CB ILE A 41 -2.537 -9.100 4.860 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.961 -9.077 6.277 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.655 -8.295 3.905 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.746 -9.931 7.247 1.00 0.00 C ATOM 0 H ILE A 41 -4.129 -9.586 3.008 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.494 -8.943 5.774 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.542 -10.130 4.502 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.928 -9.424 6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.942 -8.049 6.639 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.634 -8.675 3.945 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.038 -8.389 2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.663 -7.246 4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.289 -9.874 8.235 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.773 -9.570 7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.743 -10.966 6.905 1.00 0.00 H new