USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 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 -72:sc= 0.336 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 -17:sc= 1.23 USER MOD Single : A 19 MET CE :methyl 175:sc= -5.71! (180deg=-6.22!) USER MOD Single : A 20 ASN : amide:sc= -0.696 X(o=-0.7,f=-0.43) USER MOD Single : A 22 ASN : amide:sc= -0.679 X(o=-0.68,f=-0.3) USER MOD Single : A 31 ASN : amide:sc= -0.57 K(o=-0.57,f=-1.5) USER MOD Single : A 34 LYS NZ :NH3+ 173:sc= 0.883 (180deg=0.806) USER MOD Single : A 37 SER OG : rot -51:sc= 0.255 USER MOD Single : A 40 HIS : no HD1:sc= -0.188 K(o=-0.19,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.642 -9.265 6.834 1.00 0.00 N ATOM 109 CA GLU A 7 5.571 -8.316 7.936 1.00 0.00 C ATOM 110 C GLU A 7 6.245 -7.010 7.542 1.00 0.00 C ATOM 111 O GLU A 7 5.750 -5.923 7.840 1.00 0.00 O ATOM 112 CB GLU A 7 6.230 -8.900 9.188 1.00 0.00 C ATOM 113 CG GLU A 7 5.239 -9.497 10.174 1.00 0.00 C ATOM 114 CD GLU A 7 4.971 -8.585 11.353 1.00 0.00 C ATOM 115 OE1 GLU A 7 5.928 -7.941 11.837 1.00 0.00 O ATOM 116 OE2 GLU A 7 3.805 -8.511 11.795 1.00 0.00 O ATOM 0 HA GLU A 7 4.523 -8.117 8.161 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.941 -9.670 8.889 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.800 -8.117 9.688 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.301 -9.705 9.660 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.622 -10.451 10.537 1.00 0.00 H new ATOM 123 N LEU A 8 7.372 -7.132 6.855 1.00 0.00 N ATOM 124 CA LEU A 8 8.119 -5.970 6.395 1.00 0.00 C ATOM 125 C LEU A 8 7.469 -5.382 5.149 1.00 0.00 C ATOM 126 O LEU A 8 7.493 -4.170 4.934 1.00 0.00 O ATOM 127 CB LEU A 8 9.567 -6.349 6.106 1.00 0.00 C ATOM 128 CG LEU A 8 10.490 -6.305 7.322 1.00 0.00 C ATOM 129 CD1 LEU A 8 10.693 -4.870 7.783 1.00 0.00 C ATOM 130 CD2 LEU A 8 9.929 -7.156 8.451 1.00 0.00 C ATOM 0 H LEU A 8 7.790 -8.028 6.603 1.00 0.00 H new ATOM 0 HA LEU A 8 8.107 -5.217 7.183 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.589 -7.355 5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.960 -5.676 5.344 1.00 0.00 H new ATOM 0 HG LEU A 8 11.458 -6.715 7.035 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.353 -4.856 8.650 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.141 -4.289 6.977 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.731 -4.435 8.053 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.601 -7.112 9.308 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.948 -6.778 8.739 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.836 -8.189 8.116 1.00 0.00 H new ATOM 142 N LEU A 9 6.882 -6.254 4.335 1.00 0.00 N ATOM 143 CA LEU A 9 6.215 -5.831 3.112 1.00 0.00 C ATOM 144 C LEU A 9 4.877 -5.182 3.432 1.00 0.00 C ATOM 145 O LEU A 9 4.557 -4.106 2.926 1.00 0.00 O ATOM 146 CB LEU A 9 6.015 -7.031 2.177 1.00 0.00 C ATOM 147 CG LEU A 9 5.187 -6.754 0.918 1.00 0.00 C ATOM 148 CD1 LEU A 9 6.021 -6.015 -0.116 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.646 -8.056 0.341 1.00 0.00 C ATOM 0 H LEU A 9 6.856 -7.260 4.502 1.00 0.00 H new ATOM 0 HA LEU A 9 6.843 -5.095 2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.995 -7.400 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.533 -7.831 2.739 1.00 0.00 H new ATOM 0 HG LEU A 9 4.342 -6.122 1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.417 -5.827 -1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.360 -5.066 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.885 -6.621 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.060 -7.842 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.477 -8.712 0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.013 -8.547 1.081 1.00 0.00 H new ATOM 161 N ILE A 10 4.099 -5.834 4.283 1.00 0.00 N ATOM 162 CA ILE A 10 2.801 -5.306 4.664 1.00 0.00 C ATOM 163 C ILE A 10 2.965 -4.037 5.485 1.00 0.00 C ATOM 164 O ILE A 10 2.232 -3.068 5.295 1.00 0.00 O ATOM 165 CB ILE A 10 1.965 -6.350 5.429 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.686 -7.537 4.517 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.653 -5.758 5.934 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.383 -8.801 5.272 1.00 0.00 C ATOM 0 H ILE A 10 4.343 -6.723 4.719 1.00 0.00 H new ATOM 0 HA ILE A 10 2.259 -5.062 3.750 1.00 0.00 H new ATOM 0 HB ILE A 10 2.535 -6.676 6.299 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.844 -7.298 3.867 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.549 -7.704 3.873 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.090 -6.523 6.468 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.864 -4.927 6.607 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.066 -5.400 5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.193 -9.610 4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.234 -9.061 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.502 -8.650 5.896 1.00 0.00 H new ATOM 180 N GLU A 11 3.947 -4.035 6.380 1.00 0.00 N ATOM 181 CA GLU A 11 4.210 -2.859 7.195 1.00 0.00 C ATOM 182 C GLU A 11 4.523 -1.668 6.302 1.00 0.00 C ATOM 183 O GLU A 11 4.230 -0.535 6.645 1.00 0.00 O ATOM 184 CB GLU A 11 5.375 -3.102 8.148 1.00 0.00 C ATOM 185 CG GLU A 11 4.975 -3.784 9.446 1.00 0.00 C ATOM 186 CD GLU A 11 6.167 -4.114 10.322 1.00 0.00 C ATOM 187 OE1 GLU A 11 6.979 -3.204 10.587 1.00 0.00 O ATOM 188 OE2 GLU A 11 6.289 -5.284 10.743 1.00 0.00 O ATOM 0 H GLU A 11 4.567 -4.826 6.557 1.00 0.00 H new ATOM 0 HA GLU A 11 3.318 -2.650 7.785 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.123 -3.713 7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.847 -2.147 8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.292 -3.137 9.997 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.431 -4.701 9.218 1.00 0.00 H new ATOM 195 N SER A 12 5.104 -1.944 5.138 1.00 0.00 N ATOM 196 CA SER A 12 5.436 -0.889 4.190 1.00 0.00 C ATOM 197 C SER A 12 4.159 -0.277 3.633 1.00 0.00 C ATOM 198 O SER A 12 4.016 0.943 3.572 1.00 0.00 O ATOM 199 CB SER A 12 6.297 -1.442 3.051 1.00 0.00 C ATOM 200 OG SER A 12 7.257 -0.489 2.629 1.00 0.00 O ATOM 0 H SER A 12 5.353 -2.884 4.831 1.00 0.00 H new ATOM 0 HA SER A 12 6.006 -0.118 4.708 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.802 -2.350 3.380 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.660 -1.718 2.211 1.00 0.00 H new ATOM 0 HG SER A 12 6.809 0.233 2.141 1.00 0.00 H new ATOM 206 N TYR A 13 3.227 -1.141 3.245 1.00 0.00 N ATOM 207 CA TYR A 13 1.947 -0.696 2.711 1.00 0.00 C ATOM 208 C TYR A 13 1.168 0.060 3.778 1.00 0.00 C ATOM 209 O TYR A 13 0.535 1.080 3.505 1.00 0.00 O ATOM 210 CB TYR A 13 1.131 -1.896 2.231 1.00 0.00 C ATOM 211 CG TYR A 13 -0.202 -1.522 1.626 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.270 -0.842 0.417 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.392 -1.848 2.264 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.486 -0.495 -0.139 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.612 -1.506 1.714 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.654 -0.829 0.513 1.00 0.00 C ATOM 217 OH TYR A 13 -3.868 -0.486 -0.037 1.00 0.00 O ATOM 0 H TYR A 13 3.335 -2.154 3.291 1.00 0.00 H new ATOM 0 HA TYR A 13 2.134 -0.031 1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.713 -2.448 1.493 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.962 -2.569 3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.643 -0.580 -0.097 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.363 -2.377 3.205 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.522 0.035 -1.079 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.529 -1.767 2.222 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.591 -0.796 0.547 1.00 0.00 H new ATOM 227 N PHE A 14 1.221 -0.461 4.998 1.00 0.00 N ATOM 228 CA PHE A 14 0.528 0.141 6.130 1.00 0.00 C ATOM 229 C PHE A 14 1.182 1.461 6.535 1.00 0.00 C ATOM 230 O PHE A 14 0.506 2.477 6.703 1.00 0.00 O ATOM 231 CB PHE A 14 0.527 -0.836 7.313 1.00 0.00 C ATOM 232 CG PHE A 14 -0.318 -2.081 7.121 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.887 -2.396 5.890 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.533 -2.943 8.186 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.648 -3.539 5.732 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.294 -4.089 8.030 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.852 -4.387 6.802 1.00 0.00 C ATOM 0 H PHE A 14 1.742 -1.307 5.229 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.500 0.353 5.835 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.554 -1.141 7.513 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.173 -0.309 8.199 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.732 -1.739 5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.101 -2.717 9.150 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.083 -3.769 4.771 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.451 -4.750 8.869 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.446 -5.281 6.679 1.00 0.00 H new ATOM 247 N LYS A 15 2.501 1.435 6.685 1.00 0.00 N ATOM 248 CA LYS A 15 3.259 2.623 7.066 1.00 0.00 C ATOM 249 C LYS A 15 3.071 3.729 6.034 1.00 0.00 C ATOM 250 O LYS A 15 2.853 4.887 6.385 1.00 0.00 O ATOM 251 CB LYS A 15 4.753 2.290 7.201 1.00 0.00 C ATOM 252 CG LYS A 15 5.181 1.865 8.604 1.00 0.00 C ATOM 253 CD LYS A 15 4.450 0.620 9.085 1.00 0.00 C ATOM 254 CE LYS A 15 4.101 0.710 10.563 1.00 0.00 C ATOM 255 NZ LYS A 15 5.018 -0.110 11.401 1.00 0.00 N ATOM 0 H LYS A 15 3.071 0.600 6.548 1.00 0.00 H new ATOM 0 HA LYS A 15 2.885 2.969 8.030 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.999 1.491 6.502 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.335 3.163 6.906 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.255 1.677 8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.995 2.683 9.300 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.538 0.485 8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.072 -0.258 8.910 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.148 1.750 10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.075 0.376 10.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.747 -0.022 12.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.954 -1.107 11.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.995 0.225 11.276 1.00 0.00 H new ATOM 269 N ALA A 16 3.165 3.358 4.761 1.00 0.00 N ATOM 270 CA ALA A 16 3.020 4.310 3.667 1.00 0.00 C ATOM 271 C ALA A 16 1.643 4.961 3.652 1.00 0.00 C ATOM 272 O ALA A 16 1.516 6.145 3.346 1.00 0.00 O ATOM 273 CB ALA A 16 3.297 3.627 2.337 1.00 0.00 C ATOM 0 H ALA A 16 3.342 2.399 4.461 1.00 0.00 H new ATOM 0 HA ALA A 16 3.751 5.103 3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.186 4.348 1.527 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.313 3.233 2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.591 2.809 2.194 1.00 0.00 H new ATOM 279 N THR A 17 0.613 4.193 3.977 1.00 0.00 N ATOM 280 CA THR A 17 -0.742 4.724 3.991 1.00 0.00 C ATOM 281 C THR A 17 -0.906 5.747 5.111 1.00 0.00 C ATOM 282 O THR A 17 -1.672 6.702 4.987 1.00 0.00 O ATOM 283 CB THR A 17 -1.759 3.596 4.152 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.550 2.897 5.366 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.711 2.588 3.026 1.00 0.00 C ATOM 0 H THR A 17 0.688 3.208 4.232 1.00 0.00 H new ATOM 0 HA THR A 17 -0.923 5.221 3.038 1.00 0.00 H new ATOM 0 HB THR A 17 -2.734 4.083 4.144 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.657 3.103 5.712 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.457 1.813 3.200 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.921 3.088 2.081 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.720 2.135 2.985 1.00 0.00 H new ATOM 293 N GLU A 18 -0.181 5.535 6.206 1.00 0.00 N ATOM 294 CA GLU A 18 -0.246 6.435 7.351 1.00 0.00 C ATOM 295 C GLU A 18 0.558 7.710 7.107 1.00 0.00 C ATOM 296 O GLU A 18 0.085 8.814 7.373 1.00 0.00 O ATOM 297 CB GLU A 18 0.258 5.723 8.611 1.00 0.00 C ATOM 298 CG GLU A 18 -0.861 5.257 9.529 1.00 0.00 C ATOM 299 CD GLU A 18 -0.397 5.049 10.958 1.00 0.00 C ATOM 300 OE1 GLU A 18 -0.091 6.054 11.634 1.00 0.00 O ATOM 301 OE2 GLU A 18 -0.337 3.882 11.399 1.00 0.00 O ATOM 0 H GLU A 18 0.457 4.748 6.323 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.288 6.721 7.493 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.859 4.863 8.317 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.914 6.397 9.163 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.666 5.992 9.516 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.275 4.324 9.146 1.00 0.00 H new ATOM 308 N MET A 19 1.775 7.548 6.605 1.00 0.00 N ATOM 309 CA MET A 19 2.648 8.683 6.331 1.00 0.00 C ATOM 310 C MET A 19 2.311 9.356 4.998 1.00 0.00 C ATOM 311 O MET A 19 2.760 10.472 4.730 1.00 0.00 O ATOM 312 CB MET A 19 4.106 8.224 6.332 1.00 0.00 C ATOM 313 CG MET A 19 4.488 7.354 5.144 1.00 0.00 C ATOM 314 SD MET A 19 6.268 7.101 5.010 1.00 0.00 S ATOM 315 CE MET A 19 6.368 5.320 5.174 1.00 0.00 C ATOM 0 H MET A 19 2.181 6.640 6.379 1.00 0.00 H new ATOM 0 HA MET A 19 2.492 9.421 7.118 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.751 9.102 6.347 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.300 7.670 7.251 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.993 6.387 5.233 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.121 7.816 4.228 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.398 4.998 5.023 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.039 5.027 6.171 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.728 4.849 4.428 1.00 0.00 H new ATOM 325 N ASN A 20 1.537 8.669 4.158 1.00 0.00 N ATOM 326 CA ASN A 20 1.156 9.189 2.844 1.00 0.00 C ATOM 327 C ASN A 20 2.332 9.092 1.881 1.00 0.00 C ATOM 328 O ASN A 20 2.539 9.967 1.039 1.00 0.00 O ATOM 329 CB ASN A 20 0.664 10.639 2.933 1.00 0.00 C ATOM 330 CG ASN A 20 -0.265 10.867 4.110 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.418 10.437 4.100 1.00 0.00 O ATOM 332 ND2 ASN A 20 0.236 11.548 5.135 1.00 0.00 N ATOM 0 H ASN A 20 1.159 7.745 4.366 1.00 0.00 H new ATOM 0 HA ASN A 20 0.333 8.580 2.470 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.522 11.306 3.017 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.147 10.901 2.010 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.341 11.732 5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.198 11.886 5.101 1.00 0.00 H new ATOM 339 N LEU A 21 3.100 8.013 2.015 1.00 0.00 N ATOM 340 CA LEU A 21 4.265 7.772 1.168 1.00 0.00 C ATOM 341 C LEU A 21 3.861 7.765 -0.305 1.00 0.00 C ATOM 342 O LEU A 21 2.692 7.559 -0.631 1.00 0.00 O ATOM 343 CB LEU A 21 4.901 6.430 1.552 1.00 0.00 C ATOM 344 CG LEU A 21 6.400 6.293 1.265 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.022 5.229 2.168 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.644 5.968 -0.208 1.00 0.00 C ATOM 0 H LEU A 21 2.933 7.285 2.710 1.00 0.00 H new ATOM 0 HA LEU A 21 4.990 8.572 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.738 6.264 2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.375 5.636 1.022 1.00 0.00 H new ATOM 0 HG LEU A 21 6.879 7.248 1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.087 5.145 1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.886 5.513 3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.538 4.269 1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.715 5.876 -0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.151 5.029 -0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.240 6.768 -0.829 1.00 0.00 H new ATOM 358 N ASN A 22 4.831 8.001 -1.194 1.00 0.00 N ATOM 359 CA ASN A 22 4.582 8.033 -2.643 1.00 0.00 C ATOM 360 C ASN A 22 3.654 6.900 -3.093 1.00 0.00 C ATOM 361 O ASN A 22 3.812 5.751 -2.679 1.00 0.00 O ATOM 362 CB ASN A 22 5.906 7.947 -3.405 1.00 0.00 C ATOM 363 CG ASN A 22 5.800 8.504 -4.811 1.00 0.00 C ATOM 364 OD1 ASN A 22 5.321 9.619 -5.016 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.249 7.727 -5.791 1.00 0.00 N ATOM 0 H ASN A 22 5.802 8.174 -0.936 1.00 0.00 H new ATOM 0 HA ASN A 22 4.086 8.978 -2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.674 8.494 -2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.228 6.907 -3.452 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.204 8.048 -6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.639 6.809 -5.576 1.00 0.00 H new ATOM 372 N ARG A 23 2.681 7.242 -3.933 1.00 0.00 N ATOM 373 CA ARG A 23 1.715 6.268 -4.434 1.00 0.00 C ATOM 374 C ARG A 23 2.401 5.095 -5.124 1.00 0.00 C ATOM 375 O ARG A 23 1.867 3.988 -5.151 1.00 0.00 O ATOM 376 CB ARG A 23 0.738 6.940 -5.400 1.00 0.00 C ATOM 377 CG ARG A 23 -0.551 6.157 -5.600 1.00 0.00 C ATOM 378 CD ARG A 23 -1.767 7.070 -5.635 1.00 0.00 C ATOM 379 NE ARG A 23 -2.892 6.513 -4.886 1.00 0.00 N ATOM 380 CZ ARG A 23 -4.110 7.055 -4.851 1.00 0.00 C ATOM 381 NH1 ARG A 23 -4.373 8.172 -5.520 1.00 0.00 N ATOM 382 NH2 ARG A 23 -5.070 6.476 -4.142 1.00 0.00 N ATOM 0 H ARG A 23 2.540 8.190 -4.282 1.00 0.00 H new ATOM 0 HA ARG A 23 1.168 5.878 -3.576 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.496 7.935 -5.026 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.227 7.073 -6.365 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.493 5.593 -6.531 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.664 5.431 -4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.502 8.043 -5.221 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.067 7.235 -6.670 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.735 5.655 -4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.640 8.623 -6.067 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.308 8.578 -5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.876 5.618 -3.625 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.002 6.888 -4.114 1.00 0.00 H new ATOM 396 N ASP A 24 3.580 5.337 -5.681 1.00 0.00 N ATOM 397 CA ASP A 24 4.314 4.284 -6.367 1.00 0.00 C ATOM 398 C ASP A 24 4.741 3.198 -5.386 1.00 0.00 C ATOM 399 O ASP A 24 4.720 2.011 -5.711 1.00 0.00 O ATOM 400 CB ASP A 24 5.536 4.858 -7.086 1.00 0.00 C ATOM 401 CG ASP A 24 5.773 4.205 -8.434 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.781 3.902 -9.130 1.00 0.00 O ATOM 403 OD2 ASP A 24 6.951 3.996 -8.794 1.00 0.00 O ATOM 0 H ASP A 24 4.045 6.245 -5.672 1.00 0.00 H new ATOM 0 HA ASP A 24 3.652 3.839 -7.110 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.402 5.931 -7.224 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.418 4.724 -6.460 1.00 0.00 H new ATOM 408 N PHE A 25 5.107 3.610 -4.178 1.00 0.00 N ATOM 409 CA PHE A 25 5.513 2.669 -3.146 1.00 0.00 C ATOM 410 C PHE A 25 4.284 1.955 -2.609 1.00 0.00 C ATOM 411 O PHE A 25 4.284 0.740 -2.415 1.00 0.00 O ATOM 412 CB PHE A 25 6.243 3.395 -2.014 1.00 0.00 C ATOM 413 CG PHE A 25 7.188 2.517 -1.245 1.00 0.00 C ATOM 414 CD1 PHE A 25 8.112 1.723 -1.906 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.152 2.485 0.140 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.983 0.914 -1.200 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.019 1.677 0.852 1.00 0.00 C ATOM 418 CZ PHE A 25 8.936 0.892 0.180 1.00 0.00 C ATOM 0 H PHE A 25 5.130 4.589 -3.891 1.00 0.00 H new ATOM 0 HA PHE A 25 6.198 1.938 -3.576 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.799 4.234 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.507 3.811 -1.327 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.152 1.736 -2.985 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.438 3.099 0.669 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.699 0.300 -1.727 1.00 0.00 H new ATOM 0 HE2 PHE A 25 7.980 1.660 1.931 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.616 0.261 0.734 1.00 0.00 H new ATOM 428 N ILE A 26 3.224 2.728 -2.398 1.00 0.00 N ATOM 429 CA ILE A 26 1.965 2.191 -1.910 1.00 0.00 C ATOM 430 C ILE A 26 1.413 1.166 -2.899 1.00 0.00 C ATOM 431 O ILE A 26 0.978 0.083 -2.510 1.00 0.00 O ATOM 432 CB ILE A 26 0.935 3.326 -1.694 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.438 4.295 -0.622 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.433 2.772 -1.305 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.504 5.458 -0.367 1.00 0.00 C ATOM 0 H ILE A 26 3.215 3.735 -2.560 1.00 0.00 H new ATOM 0 HA ILE A 26 2.147 1.701 -0.953 1.00 0.00 H new ATOM 0 HB ILE A 26 0.822 3.861 -2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.586 3.748 0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.412 4.682 -0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.132 3.596 -1.161 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.800 2.119 -2.097 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.346 2.204 -0.379 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.927 6.102 0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.375 6.030 -1.286 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.464 5.082 -0.035 1.00 0.00 H new ATOM 447 N GLU A 27 1.443 1.517 -4.179 1.00 0.00 N ATOM 448 CA GLU A 27 0.952 0.628 -5.222 1.00 0.00 C ATOM 449 C GLU A 27 1.927 -0.521 -5.444 1.00 0.00 C ATOM 450 O GLU A 27 1.523 -1.642 -5.755 1.00 0.00 O ATOM 451 CB GLU A 27 0.741 1.404 -6.526 1.00 0.00 C ATOM 452 CG GLU A 27 -0.528 1.014 -7.268 1.00 0.00 C ATOM 453 CD GLU A 27 -1.548 2.137 -7.316 1.00 0.00 C ATOM 454 OE1 GLU A 27 -1.783 2.770 -6.267 1.00 0.00 O ATOM 455 OE2 GLU A 27 -2.110 2.381 -8.405 1.00 0.00 O ATOM 0 H GLU A 27 1.802 2.410 -4.518 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.005 0.215 -4.902 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.708 2.470 -6.303 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.598 1.241 -7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.272 0.717 -8.285 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.974 0.144 -6.785 1.00 0.00 H new ATOM 462 N LEU A 28 3.210 -0.235 -5.271 1.00 0.00 N ATOM 463 CA LEU A 28 4.248 -1.240 -5.439 1.00 0.00 C ATOM 464 C LEU A 28 4.132 -2.300 -4.349 1.00 0.00 C ATOM 465 O LEU A 28 4.168 -3.499 -4.627 1.00 0.00 O ATOM 466 CB LEU A 28 5.632 -0.562 -5.419 1.00 0.00 C ATOM 467 CG LEU A 28 6.831 -1.466 -5.111 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.097 -0.907 -5.742 1.00 0.00 C ATOM 469 CD2 LEU A 28 7.010 -1.610 -3.608 1.00 0.00 C ATOM 0 H LEU A 28 3.557 0.689 -5.013 1.00 0.00 H new ATOM 0 HA LEU A 28 4.124 -1.737 -6.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.797 -0.095 -6.390 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.609 0.239 -4.680 1.00 0.00 H new ATOM 0 HG LEU A 28 6.639 -2.451 -5.537 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.938 -1.562 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.969 -0.846 -6.823 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.293 0.088 -5.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.865 -2.255 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.182 -0.628 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.112 -2.050 -3.175 1.00 0.00 H new ATOM 481 N ILE A 29 3.977 -1.850 -3.110 1.00 0.00 N ATOM 482 CA ILE A 29 3.839 -2.764 -1.990 1.00 0.00 C ATOM 483 C ILE A 29 2.506 -3.497 -2.072 1.00 0.00 C ATOM 484 O ILE A 29 2.396 -4.656 -1.678 1.00 0.00 O ATOM 485 CB ILE A 29 3.941 -2.026 -0.640 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.220 -1.190 -0.584 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.909 -3.017 0.511 1.00 0.00 C ATOM 488 CD1 ILE A 29 5.072 0.087 0.214 1.00 0.00 C ATOM 0 H ILE A 29 3.944 -0.862 -2.859 1.00 0.00 H new ATOM 0 HA ILE A 29 4.657 -3.482 -2.048 1.00 0.00 H new ATOM 0 HB ILE A 29 3.085 -1.358 -0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.018 -1.791 -0.148 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.526 -0.941 -1.600 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.982 -2.479 1.456 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.974 -3.577 0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.748 -3.707 0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.017 0.629 0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.296 0.708 -0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.796 -0.155 1.240 1.00 0.00 H new ATOM 500 N GLU A 30 1.497 -2.812 -2.601 1.00 0.00 N ATOM 501 CA GLU A 30 0.173 -3.400 -2.752 1.00 0.00 C ATOM 502 C GLU A 30 0.152 -4.356 -3.938 1.00 0.00 C ATOM 503 O GLU A 30 -0.567 -5.356 -3.930 1.00 0.00 O ATOM 504 CB GLU A 30 -0.879 -2.305 -2.940 1.00 0.00 C ATOM 505 CG GLU A 30 -2.288 -2.747 -2.583 1.00 0.00 C ATOM 506 CD GLU A 30 -3.329 -2.202 -3.540 1.00 0.00 C ATOM 507 OE1 GLU A 30 -2.991 -1.980 -4.721 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.483 -1.996 -3.109 1.00 0.00 O ATOM 0 H GLU A 30 1.572 -1.850 -2.932 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.063 -3.959 -1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.610 -1.446 -2.326 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.864 -1.972 -3.978 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.334 -3.836 -2.583 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.523 -2.418 -1.571 1.00 0.00 H new ATOM 515 N ASN A 31 0.951 -4.043 -4.955 1.00 0.00 N ATOM 516 CA ASN A 31 1.033 -4.871 -6.150 1.00 0.00 C ATOM 517 C ASN A 31 1.732 -6.195 -5.853 1.00 0.00 C ATOM 518 O ASN A 31 1.455 -7.209 -6.493 1.00 0.00 O ATOM 519 CB ASN A 31 1.774 -4.121 -7.259 1.00 0.00 C ATOM 520 CG ASN A 31 0.856 -3.217 -8.059 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.178 -2.769 -7.564 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.230 -2.946 -9.303 1.00 0.00 N ATOM 0 H ASN A 31 1.552 -3.219 -4.973 1.00 0.00 H new ATOM 0 HA ASN A 31 0.018 -5.090 -6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.573 -3.525 -6.819 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.245 -4.841 -7.929 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.652 -2.344 -9.890 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.096 -3.339 -9.672 1.00 0.00 H new ATOM 529 N GLU A 32 2.627 -6.182 -4.871 1.00 0.00 N ATOM 530 CA GLU A 32 3.345 -7.390 -4.486 1.00 0.00 C ATOM 531 C GLU A 32 2.463 -8.242 -3.590 1.00 0.00 C ATOM 532 O GLU A 32 2.337 -9.451 -3.781 1.00 0.00 O ATOM 533 CB GLU A 32 4.647 -7.036 -3.763 1.00 0.00 C ATOM 534 CG GLU A 32 5.594 -8.213 -3.604 1.00 0.00 C ATOM 535 CD GLU A 32 6.010 -8.809 -4.934 1.00 0.00 C ATOM 536 OE1 GLU A 32 6.583 -8.070 -5.763 1.00 0.00 O ATOM 537 OE2 GLU A 32 5.764 -10.015 -5.148 1.00 0.00 O ATOM 0 H GLU A 32 2.871 -5.353 -4.330 1.00 0.00 H new ATOM 0 HA GLU A 32 3.596 -7.953 -5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.155 -6.244 -4.313 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.408 -6.637 -2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.482 -7.889 -3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.114 -8.982 -2.999 1.00 0.00 H new ATOM 544 N ILE A 33 1.834 -7.586 -2.624 1.00 0.00 N ATOM 545 CA ILE A 33 0.934 -8.254 -1.703 1.00 0.00 C ATOM 546 C ILE A 33 -0.267 -8.810 -2.465 1.00 0.00 C ATOM 547 O ILE A 33 -0.818 -9.849 -2.102 1.00 0.00 O ATOM 548 CB ILE A 33 0.463 -7.277 -0.600 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.668 -6.737 0.169 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.515 -7.944 0.362 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.388 -5.442 0.899 1.00 0.00 C ATOM 0 H ILE A 33 1.934 -6.584 -2.460 1.00 0.00 H new ATOM 0 HA ILE A 33 1.466 -9.078 -1.227 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.058 -6.452 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.995 -7.487 0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.493 -6.582 -0.527 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.823 -7.227 1.123 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.390 -8.287 -0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.031 -8.795 0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.287 -5.118 1.423 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.090 -4.677 0.182 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.585 -5.597 1.619 1.00 0.00 H new ATOM 563 N LYS A 34 -0.658 -8.116 -3.532 1.00 0.00 N ATOM 564 CA LYS A 34 -1.781 -8.549 -4.352 1.00 0.00 C ATOM 565 C LYS A 34 -1.404 -9.796 -5.141 1.00 0.00 C ATOM 566 O LYS A 34 -2.147 -10.778 -5.165 1.00 0.00 O ATOM 567 CB LYS A 34 -2.212 -7.428 -5.300 1.00 0.00 C ATOM 568 CG LYS A 34 -3.370 -6.599 -4.770 1.00 0.00 C ATOM 569 CD LYS A 34 -3.714 -5.453 -5.705 1.00 0.00 C ATOM 570 CE LYS A 34 -4.793 -4.560 -5.113 1.00 0.00 C ATOM 571 NZ LYS A 34 -4.961 -3.301 -5.890 1.00 0.00 N ATOM 0 H LYS A 34 -0.213 -7.254 -3.846 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.619 -8.789 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.361 -6.773 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.495 -7.862 -6.259 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.244 -7.237 -4.639 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.114 -6.203 -3.787 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.820 -4.863 -5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.053 -5.851 -6.662 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.739 -5.101 -5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.538 -4.318 -4.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.782 -2.776 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.106 -2.717 -5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.112 -3.530 -6.893 1.00 0.00 H new ATOM 585 N ARG A 35 -0.234 -9.757 -5.771 1.00 0.00 N ATOM 586 CA ARG A 35 0.254 -10.891 -6.544 1.00 0.00 C ATOM 587 C ARG A 35 0.652 -12.042 -5.618 1.00 0.00 C ATOM 588 O ARG A 35 0.671 -13.202 -6.029 1.00 0.00 O ATOM 589 CB ARG A 35 1.449 -10.473 -7.403 1.00 0.00 C ATOM 590 CG ARG A 35 1.500 -11.167 -8.754 1.00 0.00 C ATOM 591 CD ARG A 35 2.407 -10.427 -9.725 1.00 0.00 C ATOM 592 NE ARG A 35 2.680 -11.215 -10.926 1.00 0.00 N ATOM 593 CZ ARG A 35 1.797 -11.419 -11.903 1.00 0.00 C ATOM 594 NH1 ARG A 35 0.575 -10.900 -11.832 1.00 0.00 N ATOM 595 NH2 ARG A 35 2.136 -12.148 -12.957 1.00 0.00 N ATOM 0 H ARG A 35 0.393 -8.952 -5.761 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.549 -11.232 -7.197 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.414 -9.395 -7.559 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.369 -10.687 -6.859 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.858 -12.189 -8.626 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.495 -11.231 -9.170 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.942 -9.483 -10.008 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.347 -10.183 -9.230 1.00 0.00 H new ATOM 0 HE ARG A 35 3.605 -11.635 -11.022 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.305 -10.339 -11.024 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.093 -11.063 -12.586 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.071 -12.551 -13.019 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.462 -12.306 -13.706 1.00 0.00 H new ATOM 609 N ARG A 36 0.970 -11.711 -4.365 1.00 0.00 N ATOM 610 CA ARG A 36 1.366 -12.711 -3.381 1.00 0.00 C ATOM 611 C ARG A 36 0.154 -13.387 -2.727 1.00 0.00 C ATOM 612 O ARG A 36 0.315 -14.178 -1.797 1.00 0.00 O ATOM 613 CB ARG A 36 2.236 -12.057 -2.304 1.00 0.00 C ATOM 614 CG ARG A 36 3.708 -11.978 -2.676 1.00 0.00 C ATOM 615 CD ARG A 36 4.590 -11.773 -1.453 1.00 0.00 C ATOM 616 NE ARG A 36 5.703 -12.722 -1.416 1.00 0.00 N ATOM 617 CZ ARG A 36 6.666 -12.707 -0.495 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.666 -11.795 0.472 1.00 0.00 N ATOM 619 NH2 ARG A 36 7.636 -13.610 -0.540 1.00 0.00 N ATOM 0 H ARG A 36 0.960 -10.755 -4.011 1.00 0.00 H new ATOM 0 HA ARG A 36 1.932 -13.483 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.864 -11.051 -2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.134 -12.619 -1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.003 -12.894 -3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.862 -11.158 -3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.981 -10.755 -1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.989 -11.883 -0.550 1.00 0.00 H new ATOM 0 HE ARG A 36 5.744 -13.439 -2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.924 -11.097 0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.408 -11.793 1.171 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.644 -14.314 -1.278 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.374 -13.601 0.164 1.00 0.00 H new ATOM 633 N SER A 37 -1.055 -13.081 -3.206 1.00 0.00 N ATOM 634 CA SER A 37 -2.264 -13.672 -2.643 1.00 0.00 C ATOM 635 C SER A 37 -2.403 -13.301 -1.171 1.00 0.00 C ATOM 636 O SER A 37 -2.888 -14.091 -0.360 1.00 0.00 O ATOM 637 CB SER A 37 -2.237 -15.194 -2.799 1.00 0.00 C ATOM 638 OG SER A 37 -3.515 -15.755 -2.554 1.00 0.00 O ATOM 0 H SER A 37 -1.218 -12.432 -3.976 1.00 0.00 H new ATOM 0 HA SER A 37 -3.123 -13.278 -3.186 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.909 -15.454 -3.806 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.511 -15.621 -2.107 1.00 0.00 H new ATOM 0 HG SER A 37 -3.863 -15.417 -1.702 1.00 0.00 H new ATOM 644 N LEU A 38 -1.966 -12.094 -0.839 1.00 0.00 N ATOM 645 CA LEU A 38 -2.025 -11.600 0.530 1.00 0.00 C ATOM 646 C LEU A 38 -2.825 -10.297 0.595 1.00 0.00 C ATOM 647 O LEU A 38 -2.611 -9.469 1.479 1.00 0.00 O ATOM 648 CB LEU A 38 -0.604 -11.383 1.048 1.00 0.00 C ATOM 649 CG LEU A 38 -0.436 -11.512 2.560 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.599 -12.961 2.987 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.923 -10.981 2.986 1.00 0.00 C ATOM 0 H LEU A 38 -1.564 -11.434 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.528 -12.335 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.056 -12.102 0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.272 -10.390 0.745 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.208 -10.919 3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.477 -13.038 4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.592 -13.313 2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.155 -13.573 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.030 -11.079 4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.708 -11.552 2.491 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.007 -9.931 2.707 1.00 0.00 H new ATOM 663 N GLY A 39 -3.751 -10.126 -0.353 1.00 0.00 N ATOM 664 CA GLY A 39 -4.574 -8.928 -0.391 1.00 0.00 C ATOM 665 C GLY A 39 -5.588 -8.865 0.736 1.00 0.00 C ATOM 666 O GLY A 39 -6.243 -7.843 0.926 1.00 0.00 O ATOM 0 H GLY A 39 -3.944 -10.799 -1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.930 -8.050 -0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.098 -8.885 -1.346 1.00 0.00 H new ATOM 670 N HIS A 40 -5.717 -9.944 1.500 1.00 0.00 N ATOM 671 CA HIS A 40 -6.647 -9.961 2.618 1.00 0.00 C ATOM 672 C HIS A 40 -5.991 -9.323 3.837 1.00 0.00 C ATOM 673 O HIS A 40 -6.657 -8.695 4.662 1.00 0.00 O ATOM 674 CB HIS A 40 -7.080 -11.393 2.938 1.00 0.00 C ATOM 675 CG HIS A 40 -5.936 -12.309 3.244 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.262 -13.022 2.276 1.00 0.00 N ATOM 677 CD2 HIS A 40 -5.345 -12.625 4.422 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.307 -13.738 2.844 1.00 0.00 C ATOM 679 NE2 HIS A 40 -4.336 -13.514 4.144 1.00 0.00 N ATOM 0 H HIS A 40 -5.194 -10.809 1.366 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.535 -9.390 2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.760 -11.377 3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.639 -11.793 2.092 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.617 -12.248 5.397 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.620 -14.395 2.331 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.710 -13.933 4.831 1.00 0.00 H new ATOM 688 N ILE A 41 -4.672 -9.476 3.932 1.00 0.00 N ATOM 689 CA ILE A 41 -3.906 -8.908 5.030 1.00 0.00 C ATOM 690 C ILE A 41 -4.038 -7.381 5.028 1.00 0.00 C ATOM 691 O ILE A 41 -4.042 -6.738 6.076 1.00 0.00 O ATOM 692 CB ILE A 41 -2.411 -9.338 4.933 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.765 -9.334 6.317 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.614 -8.465 3.959 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.442 -10.277 7.285 1.00 0.00 C ATOM 0 H ILE A 41 -4.112 -9.993 3.255 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.304 -9.287 5.971 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.392 -10.353 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.715 -9.610 6.223 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.793 -8.323 6.723 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.579 -8.806 3.928 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.050 -8.539 2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.644 -7.428 4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.939 -10.230 8.251 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.486 -9.987 7.405 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.390 -11.295 6.898 1.00 0.00 H new