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= -0.721 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -114:sc= 0.00226 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -1:sc= 0.951 USER MOD Single : A 19 MET CE :methyl 167:sc= -6.46! (180deg=-6.99!) USER MOD Single : A 20 ASN : amide:sc= -0.835 X(o=-0.83,f=-0.52) USER MOD Single : A 22 ASN : amide:sc= -0.244 K(o=-0.24,f=-1.6!) USER MOD Single : A 31 ASN : amide:sc= -0.671 K(o=-0.67,f=-2) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -49:sc= 0.285 USER MOD Single : A 40 HIS : no HE2:sc= -2.34 X(o=-2.3,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 108 N GLU A 7 5.617 -9.262 7.005 1.00 0.00 N ATOM 109 CA GLU A 7 5.655 -8.258 8.056 1.00 0.00 C ATOM 110 C GLU A 7 6.397 -7.018 7.577 1.00 0.00 C ATOM 111 O GLU A 7 6.036 -5.895 7.920 1.00 0.00 O ATOM 112 CB GLU A 7 6.318 -8.828 9.315 1.00 0.00 C ATOM 113 CG GLU A 7 5.342 -9.095 10.449 1.00 0.00 C ATOM 114 CD GLU A 7 5.805 -10.210 11.366 1.00 0.00 C ATOM 115 OE1 GLU A 7 6.563 -11.086 10.900 1.00 0.00 O ATOM 116 OE2 GLU A 7 5.408 -10.207 12.551 1.00 0.00 O ATOM 0 HA GLU A 7 4.632 -7.974 8.303 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.827 -9.757 9.059 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.082 -8.131 9.661 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.208 -8.183 11.031 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.368 -9.353 10.032 1.00 0.00 H new ATOM 123 N LEU A 8 7.430 -7.235 6.775 1.00 0.00 N ATOM 124 CA LEU A 8 8.226 -6.141 6.232 1.00 0.00 C ATOM 125 C LEU A 8 7.521 -5.495 5.046 1.00 0.00 C ATOM 126 O LEU A 8 7.576 -4.280 4.862 1.00 0.00 O ATOM 127 CB LEU A 8 9.601 -6.647 5.807 1.00 0.00 C ATOM 128 CG LEU A 8 10.646 -6.682 6.923 1.00 0.00 C ATOM 129 CD1 LEU A 8 11.091 -5.273 7.279 1.00 0.00 C ATOM 130 CD2 LEU A 8 10.106 -7.402 8.150 1.00 0.00 C ATOM 0 H LEU A 8 7.738 -8.163 6.484 1.00 0.00 H new ATOM 0 HA LEU A 8 8.349 -5.390 7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.492 -7.652 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.972 -6.014 5.001 1.00 0.00 H new ATOM 0 HG LEU A 8 11.512 -7.236 6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.835 -5.316 8.075 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.527 -4.796 6.401 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.231 -4.694 7.617 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.868 -7.414 8.930 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.220 -6.883 8.516 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.843 -8.426 7.885 1.00 0.00 H new ATOM 142 N LEU A 9 6.862 -6.322 4.244 1.00 0.00 N ATOM 143 CA LEU A 9 6.144 -5.844 3.070 1.00 0.00 C ATOM 144 C LEU A 9 4.844 -5.158 3.463 1.00 0.00 C ATOM 145 O LEU A 9 4.518 -4.082 2.958 1.00 0.00 O ATOM 146 CB LEU A 9 5.860 -7.010 2.118 1.00 0.00 C ATOM 147 CG LEU A 9 5.037 -6.657 0.876 1.00 0.00 C ATOM 148 CD1 LEU A 9 5.860 -5.823 -0.092 1.00 0.00 C ATOM 149 CD2 LEU A 9 4.534 -7.924 0.198 1.00 0.00 C ATOM 0 H LEU A 9 6.810 -7.331 4.386 1.00 0.00 H new ATOM 0 HA LEU A 9 6.771 -5.112 2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.811 -7.433 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.336 -7.789 2.671 1.00 0.00 H new ATOM 0 HG LEU A 9 4.176 -6.066 1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.258 -5.582 -0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.173 -4.901 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.740 -6.387 -0.401 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.951 -7.658 -0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.383 -8.538 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.908 -8.484 0.892 1.00 0.00 H new ATOM 161 N ILE A 10 4.103 -5.780 4.368 1.00 0.00 N ATOM 162 CA ILE A 10 2.842 -5.216 4.817 1.00 0.00 C ATOM 163 C ILE A 10 3.079 -3.960 5.644 1.00 0.00 C ATOM 164 O ILE A 10 2.299 -3.009 5.583 1.00 0.00 O ATOM 165 CB ILE A 10 2.015 -6.249 5.608 1.00 0.00 C ATOM 166 CG1 ILE A 10 1.686 -7.428 4.697 1.00 0.00 C ATOM 167 CG2 ILE A 10 0.734 -5.633 6.157 1.00 0.00 C ATOM 168 CD1 ILE A 10 1.238 -8.656 5.445 1.00 0.00 C ATOM 0 H ILE A 10 4.352 -6.669 4.802 1.00 0.00 H new ATOM 0 HA ILE A 10 2.266 -4.940 3.934 1.00 0.00 H new ATOM 0 HB ILE A 10 2.605 -6.591 6.458 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.903 -7.131 3.999 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.566 -7.675 4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.175 -6.388 6.709 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.984 -4.807 6.823 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.126 -5.262 5.332 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.021 -9.455 4.736 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.029 -8.978 6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.340 -8.425 6.018 1.00 0.00 H new ATOM 180 N GLU A 11 4.170 -3.949 6.397 1.00 0.00 N ATOM 181 CA GLU A 11 4.514 -2.790 7.207 1.00 0.00 C ATOM 182 C GLU A 11 4.756 -1.580 6.315 1.00 0.00 C ATOM 183 O GLU A 11 4.531 -0.444 6.725 1.00 0.00 O ATOM 184 CB GLU A 11 5.757 -3.072 8.048 1.00 0.00 C ATOM 185 CG GLU A 11 5.452 -3.671 9.411 1.00 0.00 C ATOM 186 CD GLU A 11 5.487 -2.641 10.522 1.00 0.00 C ATOM 187 OE1 GLU A 11 5.118 -1.476 10.264 1.00 0.00 O ATOM 188 OE2 GLU A 11 5.884 -2.999 11.651 1.00 0.00 O ATOM 0 H GLU A 11 4.829 -4.725 6.464 1.00 0.00 H new ATOM 0 HA GLU A 11 3.680 -2.579 7.877 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.408 -3.753 7.500 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.310 -2.143 8.185 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.468 -4.139 9.386 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.174 -4.458 9.628 1.00 0.00 H new ATOM 195 N SER A 12 5.204 -1.834 5.088 1.00 0.00 N ATOM 196 CA SER A 12 5.462 -0.761 4.138 1.00 0.00 C ATOM 197 C SER A 12 4.144 -0.188 3.637 1.00 0.00 C ATOM 198 O SER A 12 3.960 1.028 3.589 1.00 0.00 O ATOM 199 CB SER A 12 6.296 -1.272 2.961 1.00 0.00 C ATOM 200 OG SER A 12 7.114 -2.360 3.350 1.00 0.00 O ATOM 0 H SER A 12 5.395 -2.770 4.731 1.00 0.00 H new ATOM 0 HA SER A 12 6.025 0.024 4.642 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.636 -1.581 2.151 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.919 -0.465 2.575 1.00 0.00 H new ATOM 0 HG SER A 12 6.564 -3.166 3.441 1.00 0.00 H new ATOM 206 N TYR A 13 3.221 -1.077 3.282 1.00 0.00 N ATOM 207 CA TYR A 13 1.910 -0.657 2.807 1.00 0.00 C ATOM 208 C TYR A 13 1.148 0.034 3.927 1.00 0.00 C ATOM 209 O TYR A 13 0.437 1.013 3.702 1.00 0.00 O ATOM 210 CB TYR A 13 1.109 -1.858 2.303 1.00 0.00 C ATOM 211 CG TYR A 13 -0.182 -1.474 1.615 1.00 0.00 C ATOM 212 CD1 TYR A 13 -0.172 -0.888 0.354 1.00 0.00 C ATOM 213 CD2 TYR A 13 -1.409 -1.693 2.226 1.00 0.00 C ATOM 214 CE1 TYR A 13 -1.348 -0.533 -0.276 1.00 0.00 C ATOM 215 CE2 TYR A 13 -2.591 -1.341 1.601 1.00 0.00 C ATOM 216 CZ TYR A 13 -2.554 -0.760 0.351 1.00 0.00 C ATOM 217 OH TYR A 13 -3.729 -0.408 -0.273 1.00 0.00 O ATOM 0 H TYR A 13 3.357 -2.087 3.314 1.00 0.00 H new ATOM 0 HA TYR A 13 2.050 0.041 1.981 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.725 -2.431 1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.883 -2.513 3.144 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.771 -0.708 -0.141 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.441 -2.146 3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.323 -0.079 -1.256 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.538 -1.520 2.089 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.487 -0.637 0.304 1.00 0.00 H new ATOM 227 N PHE A 14 1.309 -0.486 5.139 1.00 0.00 N ATOM 228 CA PHE A 14 0.646 0.076 6.307 1.00 0.00 C ATOM 229 C PHE A 14 1.290 1.402 6.699 1.00 0.00 C ATOM 230 O PHE A 14 0.601 2.375 7.008 1.00 0.00 O ATOM 231 CB PHE A 14 0.706 -0.922 7.471 1.00 0.00 C ATOM 232 CG PHE A 14 -0.193 -2.135 7.318 1.00 0.00 C ATOM 233 CD1 PHE A 14 -0.833 -2.421 6.115 1.00 0.00 C ATOM 234 CD2 PHE A 14 -0.388 -2.997 8.388 1.00 0.00 C ATOM 235 CE1 PHE A 14 -1.644 -3.534 5.988 1.00 0.00 C ATOM 236 CE2 PHE A 14 -1.197 -4.113 8.264 1.00 0.00 C ATOM 237 CZ PHE A 14 -1.826 -4.382 7.063 1.00 0.00 C ATOM 0 H PHE A 14 1.894 -1.297 5.337 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.399 0.267 6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.735 -1.262 7.586 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.437 -0.402 8.391 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.694 -1.764 5.269 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.098 -2.794 9.331 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.135 -3.740 5.048 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.337 -4.774 9.106 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.458 -5.252 6.965 1.00 0.00 H new ATOM 247 N LYS A 15 2.618 1.437 6.665 1.00 0.00 N ATOM 248 CA LYS A 15 3.356 2.644 6.998 1.00 0.00 C ATOM 249 C LYS A 15 3.101 3.724 5.957 1.00 0.00 C ATOM 250 O LYS A 15 2.815 4.872 6.295 1.00 0.00 O ATOM 251 CB LYS A 15 4.856 2.349 7.080 1.00 0.00 C ATOM 252 CG LYS A 15 5.289 1.760 8.413 1.00 0.00 C ATOM 253 CD LYS A 15 4.962 2.693 9.573 1.00 0.00 C ATOM 254 CE LYS A 15 3.789 2.178 10.394 1.00 0.00 C ATOM 255 NZ LYS A 15 3.649 2.913 11.683 1.00 0.00 N ATOM 0 H LYS A 15 3.203 0.641 6.410 1.00 0.00 H new ATOM 0 HA LYS A 15 3.012 2.998 7.970 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.126 1.657 6.282 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.409 3.271 6.903 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.793 0.801 8.566 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.361 1.565 8.394 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.837 2.798 10.214 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.729 3.686 9.188 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.870 2.278 9.817 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.925 1.115 10.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.840 2.266 12.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.328 3.701 11.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.682 3.286 11.766 1.00 0.00 H new ATOM 269 N ALA A 16 3.208 3.343 4.689 1.00 0.00 N ATOM 270 CA ALA A 16 2.994 4.272 3.589 1.00 0.00 C ATOM 271 C ALA A 16 1.593 4.867 3.624 1.00 0.00 C ATOM 272 O ALA A 16 1.398 6.030 3.277 1.00 0.00 O ATOM 273 CB ALA A 16 3.247 3.581 2.258 1.00 0.00 C ATOM 0 H ALA A 16 3.442 2.394 4.398 1.00 0.00 H new ATOM 0 HA ALA A 16 3.703 5.092 3.702 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.083 4.288 1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.275 3.221 2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.564 2.738 2.150 1.00 0.00 H new ATOM 279 N THR A 17 0.619 4.071 4.046 1.00 0.00 N ATOM 280 CA THR A 17 -0.756 4.544 4.124 1.00 0.00 C ATOM 281 C THR A 17 -0.906 5.559 5.252 1.00 0.00 C ATOM 282 O THR A 17 -1.712 6.485 5.166 1.00 0.00 O ATOM 283 CB THR A 17 -1.718 3.373 4.334 1.00 0.00 C ATOM 284 OG1 THR A 17 -1.316 2.584 5.439 1.00 0.00 O ATOM 285 CG2 THR A 17 -1.823 2.462 3.131 1.00 0.00 C ATOM 0 H THR A 17 0.754 3.103 4.337 1.00 0.00 H new ATOM 0 HA THR A 17 -1.005 5.030 3.181 1.00 0.00 H new ATOM 0 HB THR A 17 -2.693 3.828 4.510 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.490 2.950 5.819 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.521 1.653 3.347 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.182 3.031 2.274 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.842 2.044 2.904 1.00 0.00 H new ATOM 293 N GLU A 18 -0.123 5.372 6.312 1.00 0.00 N ATOM 294 CA GLU A 18 -0.167 6.267 7.462 1.00 0.00 C ATOM 295 C GLU A 18 0.589 7.566 7.192 1.00 0.00 C ATOM 296 O GLU A 18 0.112 8.653 7.519 1.00 0.00 O ATOM 297 CB GLU A 18 0.409 5.564 8.695 1.00 0.00 C ATOM 298 CG GLU A 18 -0.651 5.145 9.704 1.00 0.00 C ATOM 299 CD GLU A 18 -0.490 3.708 10.162 1.00 0.00 C ATOM 300 OE1 GLU A 18 0.632 3.335 10.565 1.00 0.00 O ATOM 301 OE2 GLU A 18 -1.486 2.956 10.118 1.00 0.00 O ATOM 0 H GLU A 18 0.549 4.609 6.397 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.210 6.524 7.648 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.964 4.682 8.375 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.122 6.229 9.183 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.603 5.805 10.570 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.639 5.272 9.261 1.00 0.00 H new ATOM 308 N MET A 19 1.772 7.446 6.607 1.00 0.00 N ATOM 309 CA MET A 19 2.600 8.606 6.306 1.00 0.00 C ATOM 310 C MET A 19 2.205 9.271 4.985 1.00 0.00 C ATOM 311 O MET A 19 2.601 10.404 4.713 1.00 0.00 O ATOM 312 CB MET A 19 4.072 8.192 6.260 1.00 0.00 C ATOM 313 CG MET A 19 4.446 7.347 5.052 1.00 0.00 C ATOM 314 SD MET A 19 6.226 7.117 4.891 1.00 0.00 S ATOM 315 CE MET A 19 6.341 5.334 4.985 1.00 0.00 C ATOM 0 H MET A 19 2.182 6.554 6.330 1.00 0.00 H new ATOM 0 HA MET A 19 2.443 9.337 7.099 1.00 0.00 H new ATOM 0 HB2 MET A 19 4.690 9.090 6.267 1.00 0.00 H new ATOM 0 HB3 MET A 19 4.309 7.635 7.166 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.963 6.373 5.131 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.061 7.821 4.149 1.00 0.00 H new ATOM 0 HE1 MET A 19 7.336 5.017 4.673 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.162 5.011 6.011 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.595 4.886 4.328 1.00 0.00 H new ATOM 325 N ASN A 20 1.439 8.558 4.158 1.00 0.00 N ATOM 326 CA ASN A 20 1.012 9.073 2.856 1.00 0.00 C ATOM 327 C ASN A 20 2.174 9.030 1.871 1.00 0.00 C ATOM 328 O ASN A 20 2.325 9.912 1.025 1.00 0.00 O ATOM 329 CB ASN A 20 0.465 10.501 2.966 1.00 0.00 C ATOM 330 CG ASN A 20 -0.445 10.684 4.165 1.00 0.00 C ATOM 331 OD1 ASN A 20 -1.579 10.206 4.178 1.00 0.00 O ATOM 332 ND2 ASN A 20 0.049 11.379 5.184 1.00 0.00 N ATOM 0 H ASN A 20 1.101 7.619 4.368 1.00 0.00 H new ATOM 0 HA ASN A 20 0.206 8.436 2.492 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.298 11.201 3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.083 10.747 2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.517 11.533 6.018 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.995 11.758 5.132 1.00 0.00 H new ATOM 339 N LEU A 21 2.993 7.988 1.995 1.00 0.00 N ATOM 340 CA LEU A 21 4.156 7.797 1.129 1.00 0.00 C ATOM 341 C LEU A 21 3.739 7.802 -0.341 1.00 0.00 C ATOM 342 O LEU A 21 2.569 7.591 -0.659 1.00 0.00 O ATOM 343 CB LEU A 21 4.843 6.473 1.480 1.00 0.00 C ATOM 344 CG LEU A 21 6.337 6.390 1.156 1.00 0.00 C ATOM 345 CD1 LEU A 21 7.025 5.386 2.074 1.00 0.00 C ATOM 346 CD2 LEU A 21 6.557 6.024 -0.310 1.00 0.00 C ATOM 0 H LEU A 21 2.871 7.256 2.694 1.00 0.00 H new ATOM 0 HA LEU A 21 4.854 8.619 1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.711 6.289 2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.331 5.669 0.952 1.00 0.00 H new ATOM 0 HG LEU A 21 6.779 7.372 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.086 5.339 1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.904 5.699 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.577 4.402 1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.626 5.971 -0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.100 5.056 -0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.102 6.783 -0.947 1.00 0.00 H new ATOM 358 N ASN A 22 4.702 8.050 -1.234 1.00 0.00 N ATOM 359 CA ASN A 22 4.443 8.090 -2.679 1.00 0.00 C ATOM 360 C ASN A 22 3.527 6.949 -3.131 1.00 0.00 C ATOM 361 O ASN A 22 3.716 5.795 -2.746 1.00 0.00 O ATOM 362 CB ASN A 22 5.763 8.029 -3.450 1.00 0.00 C ATOM 363 CG ASN A 22 5.629 8.548 -4.868 1.00 0.00 C ATOM 364 OD1 ASN A 22 4.744 9.350 -5.166 1.00 0.00 O ATOM 365 ND2 ASN A 22 6.509 8.092 -5.752 1.00 0.00 N ATOM 0 H ASN A 22 5.674 8.227 -0.981 1.00 0.00 H new ATOM 0 HA ASN A 22 3.933 9.029 -2.893 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.516 8.613 -2.922 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.119 6.999 -3.475 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.467 8.406 -6.722 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.226 7.428 -5.461 1.00 0.00 H new ATOM 372 N ARG A 23 2.529 7.288 -3.941 1.00 0.00 N ATOM 373 CA ARG A 23 1.569 6.308 -4.441 1.00 0.00 C ATOM 374 C ARG A 23 2.260 5.145 -5.147 1.00 0.00 C ATOM 375 O ARG A 23 1.710 4.048 -5.229 1.00 0.00 O ATOM 376 CB ARG A 23 0.579 6.979 -5.395 1.00 0.00 C ATOM 377 CG ARG A 23 -0.757 6.259 -5.490 1.00 0.00 C ATOM 378 CD ARG A 23 -1.703 6.696 -4.383 1.00 0.00 C ATOM 379 NE ARG A 23 -2.252 8.030 -4.626 1.00 0.00 N ATOM 380 CZ ARG A 23 -3.183 8.606 -3.865 1.00 0.00 C ATOM 381 NH1 ARG A 23 -3.677 7.974 -2.806 1.00 0.00 N ATOM 382 NH2 ARG A 23 -3.620 9.822 -4.164 1.00 0.00 N ATOM 0 H ARG A 23 2.363 8.240 -4.267 1.00 0.00 H new ATOM 0 HA ARG A 23 1.033 5.906 -3.581 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.408 8.004 -5.066 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.024 7.034 -6.388 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.212 6.460 -6.460 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.597 5.182 -5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.519 5.978 -4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.174 6.690 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.900 8.553 -5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.344 7.039 -2.569 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.389 8.423 -2.230 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.244 10.314 -4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.332 10.265 -3.584 1.00 0.00 H new ATOM 396 N ASP A 24 3.461 5.386 -5.661 1.00 0.00 N ATOM 397 CA ASP A 24 4.201 4.344 -6.360 1.00 0.00 C ATOM 398 C ASP A 24 4.649 3.251 -5.397 1.00 0.00 C ATOM 399 O ASP A 24 4.660 2.070 -5.747 1.00 0.00 O ATOM 400 CB ASP A 24 5.409 4.938 -7.084 1.00 0.00 C ATOM 401 CG ASP A 24 5.041 5.536 -8.428 1.00 0.00 C ATOM 402 OD1 ASP A 24 4.282 4.887 -9.178 1.00 0.00 O ATOM 403 OD2 ASP A 24 5.511 6.653 -8.730 1.00 0.00 O ATOM 0 H ASP A 24 3.939 6.286 -5.607 1.00 0.00 H new ATOM 0 HA ASP A 24 3.535 3.897 -7.098 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.862 5.708 -6.459 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.160 4.162 -7.228 1.00 0.00 H new ATOM 408 N PHE A 25 5.004 3.644 -4.179 1.00 0.00 N ATOM 409 CA PHE A 25 5.432 2.685 -3.171 1.00 0.00 C ATOM 410 C PHE A 25 4.221 1.945 -2.630 1.00 0.00 C ATOM 411 O PHE A 25 4.248 0.730 -2.446 1.00 0.00 O ATOM 412 CB PHE A 25 6.176 3.391 -2.035 1.00 0.00 C ATOM 413 CG PHE A 25 7.134 2.497 -1.298 1.00 0.00 C ATOM 414 CD1 PHE A 25 7.985 1.649 -1.989 1.00 0.00 C ATOM 415 CD2 PHE A 25 7.181 2.503 0.087 1.00 0.00 C ATOM 416 CE1 PHE A 25 8.865 0.825 -1.314 1.00 0.00 C ATOM 417 CE2 PHE A 25 8.059 1.682 0.768 1.00 0.00 C ATOM 418 CZ PHE A 25 8.902 0.842 0.067 1.00 0.00 C ATOM 0 H PHE A 25 5.004 4.615 -3.868 1.00 0.00 H new ATOM 0 HA PHE A 25 6.115 1.970 -3.629 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.725 4.240 -2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.449 3.791 -1.329 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.960 1.632 -3.069 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.524 3.157 0.640 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.523 0.169 -1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.086 1.697 1.848 1.00 0.00 H new ATOM 0 HZ PHE A 25 9.589 0.199 0.598 1.00 0.00 H new ATOM 428 N ILE A 26 3.145 2.692 -2.403 1.00 0.00 N ATOM 429 CA ILE A 26 1.904 2.117 -1.910 1.00 0.00 C ATOM 430 C ILE A 26 1.366 1.102 -2.918 1.00 0.00 C ATOM 431 O ILE A 26 0.950 0.005 -2.546 1.00 0.00 O ATOM 432 CB ILE A 26 0.849 3.222 -1.645 1.00 0.00 C ATOM 433 CG1 ILE A 26 1.330 4.144 -0.521 1.00 0.00 C ATOM 434 CG2 ILE A 26 -0.512 2.621 -1.297 1.00 0.00 C ATOM 435 CD1 ILE A 26 0.346 5.239 -0.163 1.00 0.00 C ATOM 0 H ILE A 26 3.110 3.700 -2.554 1.00 0.00 H new ATOM 0 HA ILE A 26 2.108 1.611 -0.966 1.00 0.00 H new ATOM 0 HB ILE A 26 0.729 3.804 -2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.530 3.544 0.367 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.274 4.600 -0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.228 3.423 -1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.859 2.003 -2.125 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.421 2.008 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.758 5.850 0.640 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.163 5.864 -1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.592 4.792 0.166 1.00 0.00 H new ATOM 447 N GLU A 27 1.390 1.472 -4.193 1.00 0.00 N ATOM 448 CA GLU A 27 0.918 0.588 -5.246 1.00 0.00 C ATOM 449 C GLU A 27 1.908 -0.550 -5.461 1.00 0.00 C ATOM 450 O GLU A 27 1.522 -1.674 -5.782 1.00 0.00 O ATOM 451 CB GLU A 27 0.717 1.367 -6.548 1.00 0.00 C ATOM 452 CG GLU A 27 -0.520 0.947 -7.325 1.00 0.00 C ATOM 453 CD GLU A 27 -0.711 1.749 -8.596 1.00 0.00 C ATOM 454 OE1 GLU A 27 -1.275 2.861 -8.520 1.00 0.00 O ATOM 455 OE2 GLU A 27 -0.296 1.265 -9.671 1.00 0.00 O ATOM 0 H GLU A 27 1.731 2.376 -4.520 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.040 0.167 -4.942 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.648 2.430 -6.318 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.595 1.234 -7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.445 -0.111 -7.576 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.399 1.063 -6.691 1.00 0.00 H new ATOM 462 N LEU A 28 3.186 -0.246 -5.271 1.00 0.00 N ATOM 463 CA LEU A 28 4.242 -1.234 -5.429 1.00 0.00 C ATOM 464 C LEU A 28 4.131 -2.301 -4.342 1.00 0.00 C ATOM 465 O LEU A 28 4.201 -3.498 -4.624 1.00 0.00 O ATOM 466 CB LEU A 28 5.612 -0.532 -5.392 1.00 0.00 C ATOM 467 CG LEU A 28 6.825 -1.410 -5.060 1.00 0.00 C ATOM 468 CD1 LEU A 28 8.087 -0.825 -5.676 1.00 0.00 C ATOM 469 CD2 LEU A 28 6.983 -1.543 -3.554 1.00 0.00 C ATOM 0 H LEU A 28 3.516 0.682 -5.006 1.00 0.00 H new ATOM 0 HA LEU A 28 4.138 -1.732 -6.393 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.783 -0.068 -6.363 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.563 0.273 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 28 6.662 -2.402 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.939 -1.459 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.973 -0.772 -6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.255 0.176 -5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.848 -2.169 -3.333 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.127 -0.556 -3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.087 -2.000 -3.133 1.00 0.00 H new ATOM 481 N ILE A 29 3.940 -1.862 -3.103 1.00 0.00 N ATOM 482 CA ILE A 29 3.801 -2.785 -1.990 1.00 0.00 C ATOM 483 C ILE A 29 2.484 -3.544 -2.099 1.00 0.00 C ATOM 484 O ILE A 29 2.390 -4.708 -1.709 1.00 0.00 O ATOM 485 CB ILE A 29 3.859 -2.053 -0.634 1.00 0.00 C ATOM 486 CG1 ILE A 29 5.103 -1.165 -0.556 1.00 0.00 C ATOM 487 CG2 ILE A 29 3.855 -3.056 0.508 1.00 0.00 C ATOM 488 CD1 ILE A 29 4.865 0.150 0.156 1.00 0.00 C ATOM 0 H ILE A 29 3.879 -0.876 -2.848 1.00 0.00 H new ATOM 0 HA ILE A 29 4.636 -3.484 -2.038 1.00 0.00 H new ATOM 0 HB ILE A 29 2.976 -1.420 -0.546 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.896 -1.709 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.459 -0.963 -1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.896 -2.525 1.459 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.944 -3.653 0.465 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.722 -3.711 0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.790 0.727 0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.095 0.714 -0.370 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.539 -0.043 1.178 1.00 0.00 H new ATOM 500 N GLU A 30 1.472 -2.878 -2.649 1.00 0.00 N ATOM 501 CA GLU A 30 0.161 -3.488 -2.831 1.00 0.00 C ATOM 502 C GLU A 30 0.179 -4.439 -4.021 1.00 0.00 C ATOM 503 O GLU A 30 -0.520 -5.451 -4.031 1.00 0.00 O ATOM 504 CB GLU A 30 -0.906 -2.413 -3.038 1.00 0.00 C ATOM 505 CG GLU A 30 -2.305 -2.862 -2.651 1.00 0.00 C ATOM 506 CD GLU A 30 -3.381 -2.227 -3.509 1.00 0.00 C ATOM 507 OE1 GLU A 30 -3.065 -1.803 -4.641 1.00 0.00 O ATOM 508 OE2 GLU A 30 -4.540 -2.153 -3.051 1.00 0.00 O ATOM 0 H GLU A 30 1.537 -1.914 -2.976 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.082 -4.053 -1.931 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.641 -1.533 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.907 -2.111 -4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.371 -3.947 -2.737 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.486 -2.613 -1.605 1.00 0.00 H new ATOM 515 N ASN A 31 0.985 -4.101 -5.024 1.00 0.00 N ATOM 516 CA ASN A 31 1.100 -4.921 -6.223 1.00 0.00 C ATOM 517 C ASN A 31 1.795 -6.241 -5.913 1.00 0.00 C ATOM 518 O ASN A 31 1.508 -7.265 -6.535 1.00 0.00 O ATOM 519 CB ASN A 31 1.865 -4.162 -7.309 1.00 0.00 C ATOM 520 CG ASN A 31 0.964 -3.256 -8.126 1.00 0.00 C ATOM 521 OD1 ASN A 31 -0.023 -2.723 -7.620 1.00 0.00 O ATOM 522 ND2 ASN A 31 1.300 -3.079 -9.399 1.00 0.00 N ATOM 0 H ASN A 31 1.568 -3.264 -5.029 1.00 0.00 H new ATOM 0 HA ASN A 31 0.096 -5.141 -6.585 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.651 -3.566 -6.846 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.354 -4.876 -7.971 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.731 -2.481 -9.998 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.127 -3.541 -9.777 1.00 0.00 H new ATOM 529 N GLU A 32 2.696 -6.216 -4.939 1.00 0.00 N ATOM 530 CA GLU A 32 3.414 -7.418 -4.538 1.00 0.00 C ATOM 531 C GLU A 32 2.528 -8.257 -3.631 1.00 0.00 C ATOM 532 O GLU A 32 2.405 -9.469 -3.803 1.00 0.00 O ATOM 533 CB GLU A 32 4.716 -7.057 -3.821 1.00 0.00 C ATOM 534 CG GLU A 32 5.519 -8.268 -3.374 1.00 0.00 C ATOM 535 CD GLU A 32 5.963 -9.133 -4.538 1.00 0.00 C ATOM 536 OE1 GLU A 32 6.787 -8.660 -5.348 1.00 0.00 O ATOM 537 OE2 GLU A 32 5.487 -10.283 -4.638 1.00 0.00 O ATOM 0 H GLU A 32 2.946 -5.378 -4.413 1.00 0.00 H new ATOM 0 HA GLU A 32 3.667 -7.993 -5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.330 -6.449 -4.485 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.484 -6.444 -2.950 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.396 -7.934 -2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.917 -8.866 -2.690 1.00 0.00 H new ATOM 544 N ILE A 33 1.889 -7.586 -2.681 1.00 0.00 N ATOM 545 CA ILE A 33 0.983 -8.244 -1.757 1.00 0.00 C ATOM 546 C ILE A 33 -0.205 -8.814 -2.529 1.00 0.00 C ATOM 547 O ILE A 33 -0.724 -9.878 -2.196 1.00 0.00 O ATOM 548 CB ILE A 33 0.489 -7.252 -0.674 1.00 0.00 C ATOM 549 CG1 ILE A 33 1.668 -6.774 0.176 1.00 0.00 C ATOM 550 CG2 ILE A 33 -0.591 -7.876 0.211 1.00 0.00 C ATOM 551 CD1 ILE A 33 1.374 -5.514 0.960 1.00 0.00 C ATOM 0 H ILE A 33 1.984 -6.581 -2.532 1.00 0.00 H new ATOM 0 HA ILE A 33 1.515 -9.054 -1.258 1.00 0.00 H new ATOM 0 HB ILE A 33 0.043 -6.396 -1.180 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.951 -7.566 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.526 -6.597 -0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.913 -7.151 0.958 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.443 -8.165 -0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.188 -8.757 0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.253 -5.233 1.540 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.120 -4.708 0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.537 -5.692 1.635 1.00 0.00 H new ATOM 563 N LYS A 34 -0.618 -8.097 -3.569 1.00 0.00 N ATOM 564 CA LYS A 34 -1.733 -8.531 -4.393 1.00 0.00 C ATOM 565 C LYS A 34 -1.365 -9.806 -5.140 1.00 0.00 C ATOM 566 O LYS A 34 -2.124 -10.776 -5.152 1.00 0.00 O ATOM 567 CB LYS A 34 -2.113 -7.431 -5.386 1.00 0.00 C ATOM 568 CG LYS A 34 -3.173 -6.477 -4.862 1.00 0.00 C ATOM 569 CD LYS A 34 -3.739 -5.606 -5.972 1.00 0.00 C ATOM 570 CE LYS A 34 -4.698 -4.557 -5.429 1.00 0.00 C ATOM 571 NZ LYS A 34 -5.947 -4.478 -6.236 1.00 0.00 N ATOM 0 H LYS A 34 -0.196 -7.215 -3.858 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.589 -8.734 -3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.220 -6.862 -5.644 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.474 -7.892 -6.305 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.979 -7.046 -4.399 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.742 -5.844 -4.086 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.923 -5.114 -6.501 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.257 -6.232 -6.698 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.948 -4.794 -4.395 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.207 -3.584 -5.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.574 -3.752 -5.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.711 -4.227 -7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.429 -5.399 -6.221 1.00 0.00 H new ATOM 585 N ARG A 35 -0.182 -9.803 -5.748 1.00 0.00 N ATOM 586 CA ARG A 35 0.303 -10.964 -6.484 1.00 0.00 C ATOM 587 C ARG A 35 0.672 -12.095 -5.525 1.00 0.00 C ATOM 588 O ARG A 35 0.656 -13.268 -5.900 1.00 0.00 O ATOM 589 CB ARG A 35 1.517 -10.583 -7.333 1.00 0.00 C ATOM 590 CG ARG A 35 1.656 -11.410 -8.601 1.00 0.00 C ATOM 591 CD ARG A 35 1.063 -10.696 -9.808 1.00 0.00 C ATOM 592 NE ARG A 35 1.959 -10.737 -10.962 1.00 0.00 N ATOM 593 CZ ARG A 35 2.332 -11.858 -11.582 1.00 0.00 C ATOM 594 NH1 ARG A 35 1.882 -13.040 -11.172 1.00 0.00 N ATOM 595 NH2 ARG A 35 3.156 -11.796 -12.619 1.00 0.00 N ATOM 0 H ARG A 35 0.458 -9.009 -5.745 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.495 -11.311 -7.140 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.445 -9.529 -7.602 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.420 -10.698 -6.733 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.710 -11.620 -8.784 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.158 -12.370 -8.465 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.111 -11.158 -10.071 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.853 -9.658 -9.549 1.00 0.00 H new ATOM 0 HE ARG A 35 2.322 -9.852 -11.316 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.246 -13.096 -10.377 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.173 -13.891 -11.653 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.503 -10.893 -12.941 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.443 -12.652 -13.095 1.00 0.00 H new ATOM 609 N ARG A 36 1.000 -11.735 -4.284 1.00 0.00 N ATOM 610 CA ARG A 36 1.370 -12.717 -3.271 1.00 0.00 C ATOM 611 C ARG A 36 0.142 -13.376 -2.635 1.00 0.00 C ATOM 612 O ARG A 36 0.279 -14.181 -1.715 1.00 0.00 O ATOM 613 CB ARG A 36 2.212 -12.046 -2.181 1.00 0.00 C ATOM 614 CG ARG A 36 3.687 -11.934 -2.536 1.00 0.00 C ATOM 615 CD ARG A 36 4.575 -12.106 -1.313 1.00 0.00 C ATOM 616 NE ARG A 36 5.659 -13.058 -1.554 1.00 0.00 N ATOM 617 CZ ARG A 36 6.784 -12.759 -2.204 1.00 0.00 C ATOM 618 NH1 ARG A 36 6.985 -11.535 -2.682 1.00 0.00 N ATOM 619 NH2 ARG A 36 7.713 -13.689 -2.375 1.00 0.00 N ATOM 0 H ARG A 36 1.016 -10.769 -3.958 1.00 0.00 H new ATOM 0 HA ARG A 36 1.949 -13.497 -3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.816 -11.049 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.111 -12.612 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.941 -12.690 -3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.879 -10.962 -2.991 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.996 -11.141 -1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.972 -12.448 -0.472 1.00 0.00 H new ATOM 0 HE ARG A 36 5.547 -14.009 -1.203 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.275 -10.814 -2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.849 -11.317 -3.178 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.566 -14.630 -2.010 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.575 -13.464 -2.872 1.00 0.00 H new ATOM 633 N SER A 37 -1.058 -13.033 -3.112 1.00 0.00 N ATOM 634 CA SER A 37 -2.281 -13.605 -2.560 1.00 0.00 C ATOM 635 C SER A 37 -2.419 -13.239 -1.088 1.00 0.00 C ATOM 636 O SER A 37 -2.934 -14.017 -0.286 1.00 0.00 O ATOM 637 CB SER A 37 -2.284 -15.127 -2.724 1.00 0.00 C ATOM 638 OG SER A 37 -3.571 -15.665 -2.475 1.00 0.00 O ATOM 0 H SER A 37 -1.204 -12.368 -3.872 1.00 0.00 H new ATOM 0 HA SER A 37 -3.129 -13.194 -3.107 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.967 -15.388 -3.734 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.562 -15.571 -2.039 1.00 0.00 H new ATOM 0 HG SER A 37 -3.918 -15.307 -1.631 1.00 0.00 H new ATOM 644 N LEU A 38 -1.944 -12.046 -0.743 1.00 0.00 N ATOM 645 CA LEU A 38 -2.001 -11.565 0.632 1.00 0.00 C ATOM 646 C LEU A 38 -2.745 -10.231 0.718 1.00 0.00 C ATOM 647 O LEU A 38 -2.618 -9.509 1.702 1.00 0.00 O ATOM 648 CB LEU A 38 -0.584 -11.421 1.183 1.00 0.00 C ATOM 649 CG LEU A 38 -0.470 -11.560 2.696 1.00 0.00 C ATOM 650 CD1 LEU A 38 -0.658 -13.011 3.106 1.00 0.00 C ATOM 651 CD2 LEU A 38 0.873 -11.043 3.175 1.00 0.00 C ATOM 0 H LEU A 38 -1.514 -11.394 -1.399 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.549 -12.291 1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.051 -12.173 0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.193 -10.446 0.891 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.254 -10.963 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.574 -13.097 4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.643 -13.354 2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.109 -13.625 2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.939 -11.149 4.258 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.672 -11.616 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.975 -9.991 2.907 1.00 0.00 H new ATOM 663 N GLY A 39 -3.536 -9.913 -0.310 1.00 0.00 N ATOM 664 CA GLY A 39 -4.293 -8.674 -0.305 1.00 0.00 C ATOM 665 C GLY A 39 -5.253 -8.608 0.864 1.00 0.00 C ATOM 666 O GLY A 39 -5.556 -7.530 1.370 1.00 0.00 O ATOM 0 H GLY A 39 -3.663 -10.491 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.607 -7.829 -0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.849 -8.584 -1.238 1.00 0.00 H new ATOM 670 N HIS A 40 -5.724 -9.771 1.307 1.00 0.00 N ATOM 671 CA HIS A 40 -6.643 -9.842 2.439 1.00 0.00 C ATOM 672 C HIS A 40 -6.018 -9.202 3.677 1.00 0.00 C ATOM 673 O HIS A 40 -6.722 -8.684 4.544 1.00 0.00 O ATOM 674 CB HIS A 40 -7.012 -11.297 2.734 1.00 0.00 C ATOM 675 CG HIS A 40 -5.828 -12.209 2.820 1.00 0.00 C ATOM 676 ND1 HIS A 40 -5.603 -13.236 1.928 1.00 0.00 N ATOM 677 CD2 HIS A 40 -4.798 -12.245 3.699 1.00 0.00 C ATOM 678 CE1 HIS A 40 -4.487 -13.864 2.256 1.00 0.00 C ATOM 679 NE2 HIS A 40 -3.979 -13.281 3.325 1.00 0.00 N ATOM 0 H HIS A 40 -5.485 -10.675 0.900 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.548 -9.293 2.180 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -7.563 -11.340 3.674 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -7.683 -11.658 1.955 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -6.204 -13.474 1.139 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.649 -11.582 4.538 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.063 -14.711 1.737 1.00 0.00 H new ATOM 688 N ILE A 41 -4.688 -9.238 3.747 1.00 0.00 N ATOM 689 CA ILE A 41 -3.964 -8.658 4.869 1.00 0.00 C ATOM 690 C ILE A 41 -4.020 -7.126 4.805 1.00 0.00 C ATOM 691 O ILE A 41 -3.988 -6.446 5.831 1.00 0.00 O ATOM 692 CB ILE A 41 -2.489 -9.167 4.893 1.00 0.00 C ATOM 693 CG1 ILE A 41 -1.932 -9.143 6.314 1.00 0.00 C ATOM 694 CG2 ILE A 41 -1.584 -8.374 3.951 1.00 0.00 C ATOM 695 CD1 ILE A 41 -2.730 -9.995 7.274 1.00 0.00 C ATOM 0 H ILE A 41 -4.092 -9.664 3.037 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.442 -8.976 5.795 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.503 -10.197 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.899 -9.491 6.300 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.917 -8.115 6.675 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.569 -8.767 4.005 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.954 -8.464 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.583 -7.325 4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.285 -9.937 8.268 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.757 -9.633 7.315 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.724 -11.030 6.933 1.00 0.00 H new