USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 279 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 Set 1.1: A 24 HIS : no HD1:sc= -1.68 K(o=-2.5,f=-3.3!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.842 USER MOD Single : A 19 MET CE :methyl 157:sc= -0.0544 (180deg=-0.6) USER MOD Single : A 28 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.122) USER MOD Single : A 33 THR OG1 : rot -77:sc= 0.719 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 46 HIS : no HD1:sc= -0.335 X(o=-0.33,f=0.072) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.380 2.223 1.199 1.00 0.00 N ATOM 114 CA LEU A 12 -9.037 2.052 1.743 1.00 0.00 C ATOM 115 C LEU A 12 -8.121 3.188 1.300 1.00 0.00 C ATOM 116 O LEU A 12 -7.028 3.364 1.840 1.00 0.00 O ATOM 117 CB LEU A 12 -8.454 0.709 1.300 1.00 0.00 C ATOM 118 CG LEU A 12 -8.771 -0.489 2.195 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.390 -1.789 1.503 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.051 -0.363 3.530 1.00 0.00 C ATOM 0 HA LEU A 12 -9.107 2.070 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.817 0.492 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.371 0.810 1.233 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.845 -0.503 2.383 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.623 -2.630 2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.951 -1.884 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.322 -1.785 1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.288 -1.225 4.154 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.975 -0.323 3.361 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.373 0.549 4.033 1.00 0.00 H new ATOM 132 N LEU A 13 -8.574 3.958 0.317 1.00 0.00 N ATOM 133 CA LEU A 13 -7.797 5.080 -0.197 1.00 0.00 C ATOM 134 C LEU A 13 -8.162 6.372 0.526 1.00 0.00 C ATOM 135 O LEU A 13 -7.354 7.296 0.611 1.00 0.00 O ATOM 136 CB LEU A 13 -8.029 5.240 -1.700 1.00 0.00 C ATOM 137 CG LEU A 13 -7.435 4.148 -2.591 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.943 4.369 -2.784 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.700 2.772 -1.997 1.00 0.00 C ATOM 0 H LEU A 13 -9.476 3.826 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.742 4.872 -0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.103 5.283 -1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.616 6.199 -2.011 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.918 4.200 -3.567 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.538 3.582 -3.421 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.777 5.338 -3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.443 4.345 -1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.270 2.007 -2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.245 2.709 -1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.775 2.613 -1.912 1.00 0.00 H new ATOM 151 N GLU A 14 -9.384 6.428 1.046 1.00 0.00 N ATOM 152 CA GLU A 14 -9.855 7.607 1.763 1.00 0.00 C ATOM 153 C GLU A 14 -8.769 8.152 2.687 1.00 0.00 C ATOM 154 O GLU A 14 -8.345 9.302 2.576 1.00 0.00 O ATOM 155 CB GLU A 14 -11.108 7.271 2.575 1.00 0.00 C ATOM 156 CG GLU A 14 -12.406 7.562 1.839 1.00 0.00 C ATOM 157 CD GLU A 14 -12.819 9.017 1.936 1.00 0.00 C ATOM 158 OE1 GLU A 14 -12.058 9.884 1.457 1.00 0.00 O ATOM 159 OE2 GLU A 14 -13.903 9.290 2.492 1.00 0.00 O ATOM 0 H GLU A 14 -10.065 5.671 0.984 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.101 8.373 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.083 6.216 2.847 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.092 7.840 3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.293 7.290 0.790 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.199 6.935 2.247 1.00 0.00 H new ATOM 166 N PRO A 15 -8.309 7.307 3.621 1.00 0.00 N ATOM 167 CA PRO A 15 -7.267 7.681 4.582 1.00 0.00 C ATOM 168 C PRO A 15 -5.903 7.850 3.922 1.00 0.00 C ATOM 169 O PRO A 15 -5.145 8.759 4.263 1.00 0.00 O ATOM 170 CB PRO A 15 -7.246 6.503 5.559 1.00 0.00 C ATOM 171 CG PRO A 15 -7.764 5.349 4.772 1.00 0.00 C ATOM 172 CD PRO A 15 -8.769 5.921 3.811 1.00 0.00 C ATOM 0 HA PRO A 15 -7.475 8.641 5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.238 6.311 5.926 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.870 6.700 6.430 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.957 4.846 4.239 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.226 4.608 5.424 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.784 5.370 2.871 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.780 5.885 4.218 1.00 0.00 H new ATOM 180 N LEU A 16 -5.596 6.969 2.976 1.00 0.00 N ATOM 181 CA LEU A 16 -4.322 7.021 2.267 1.00 0.00 C ATOM 182 C LEU A 16 -4.289 8.192 1.290 1.00 0.00 C ATOM 183 O LEU A 16 -3.230 8.561 0.781 1.00 0.00 O ATOM 184 CB LEU A 16 -4.079 5.710 1.517 1.00 0.00 C ATOM 185 CG LEU A 16 -3.998 4.449 2.378 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.695 3.233 1.517 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.945 4.612 3.465 1.00 0.00 C ATOM 0 H LEU A 16 -6.211 6.210 2.682 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.531 7.164 3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.879 5.578 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.149 5.803 0.956 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.965 4.297 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.641 2.345 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.485 3.105 0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.741 3.376 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.901 3.705 4.068 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.973 4.790 3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.206 5.458 4.101 1.00 0.00 H new ATOM 199 N LEU A 17 -5.456 8.775 1.035 1.00 0.00 N ATOM 200 CA LEU A 17 -5.561 9.906 0.120 1.00 0.00 C ATOM 201 C LEU A 17 -5.554 11.226 0.885 1.00 0.00 C ATOM 202 O LEU A 17 -4.833 12.158 0.529 1.00 0.00 O ATOM 203 CB LEU A 17 -6.837 9.795 -0.716 1.00 0.00 C ATOM 204 CG LEU A 17 -6.829 8.731 -1.814 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.211 8.594 -2.434 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.797 9.072 -2.879 1.00 0.00 C ATOM 0 H LEU A 17 -6.342 8.483 1.449 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.697 9.886 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.671 9.589 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.031 10.763 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.558 7.775 -1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.186 7.832 -3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.927 8.304 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.511 9.548 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.805 8.304 -3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.038 10.037 -3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.807 9.119 -2.425 1.00 0.00 H new ATOM 218 N ALA A 18 -6.361 11.298 1.939 1.00 0.00 N ATOM 219 CA ALA A 18 -6.444 12.502 2.756 1.00 0.00 C ATOM 220 C ALA A 18 -5.112 12.796 3.438 1.00 0.00 C ATOM 221 O ALA A 18 -4.858 13.923 3.864 1.00 0.00 O ATOM 222 CB ALA A 18 -7.549 12.360 3.793 1.00 0.00 C ATOM 0 H ALA A 18 -6.966 10.537 2.247 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.680 13.340 2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.600 13.266 4.397 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.503 12.205 3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.336 11.507 4.437 1.00 0.00 H new ATOM 228 N MET A 19 -4.265 11.777 3.537 1.00 0.00 N ATOM 229 CA MET A 19 -2.959 11.928 4.167 1.00 0.00 C ATOM 230 C MET A 19 -1.984 12.638 3.233 1.00 0.00 C ATOM 231 O MET A 19 -1.032 13.275 3.681 1.00 0.00 O ATOM 232 CB MET A 19 -2.399 10.560 4.563 1.00 0.00 C ATOM 233 CG MET A 19 -3.125 9.923 5.736 1.00 0.00 C ATOM 234 SD MET A 19 -2.404 10.372 7.327 1.00 0.00 S ATOM 235 CE MET A 19 -2.087 8.753 8.024 1.00 0.00 C ATOM 0 H MET A 19 -4.460 10.838 3.189 1.00 0.00 H new ATOM 0 HA MET A 19 -3.084 12.535 5.064 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.456 9.891 3.704 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.344 10.667 4.814 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.172 10.226 5.718 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.105 8.839 5.625 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.304 8.829 8.779 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.998 8.370 8.484 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.765 8.074 7.235 1.00 0.00 H new ATOM 245 N GLY A 20 -2.229 12.524 1.931 1.00 0.00 N ATOM 246 CA GLY A 20 -1.364 13.160 0.955 1.00 0.00 C ATOM 247 C GLY A 20 -0.902 12.200 -0.124 1.00 0.00 C ATOM 248 O GLY A 20 -0.635 12.606 -1.255 1.00 0.00 O ATOM 0 H GLY A 20 -3.011 12.003 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.894 13.993 0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.494 13.577 1.462 1.00 0.00 H new ATOM 252 N PHE A 21 -0.805 10.921 0.227 1.00 0.00 N ATOM 253 CA PHE A 21 -0.369 9.901 -0.719 1.00 0.00 C ATOM 254 C PHE A 21 -1.363 9.765 -1.869 1.00 0.00 C ATOM 255 O PHE A 21 -2.578 9.820 -1.682 1.00 0.00 O ATOM 256 CB PHE A 21 -0.205 8.555 -0.010 1.00 0.00 C ATOM 257 CG PHE A 21 0.450 8.663 1.338 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.831 8.684 1.452 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.315 8.745 2.490 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.435 8.783 2.691 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.284 8.844 3.731 1.00 0.00 C ATOM 262 CZ PHE A 21 1.661 8.864 3.832 1.00 0.00 C ATOM 0 H PHE A 21 -1.022 10.567 1.159 1.00 0.00 H new ATOM 0 HA PHE A 21 0.593 10.208 -1.128 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.185 8.093 0.107 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.387 7.891 -0.640 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.442 8.622 0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.392 8.731 2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.512 8.797 2.767 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.324 8.906 4.621 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.132 8.943 4.801 1.00 0.00 H new ATOM 272 N PRO A 22 -0.834 9.582 -3.088 1.00 0.00 N ATOM 273 CA PRO A 22 -1.656 9.434 -4.293 1.00 0.00 C ATOM 274 C PRO A 22 -2.417 8.113 -4.317 1.00 0.00 C ATOM 275 O PRO A 22 -2.550 7.443 -3.293 1.00 0.00 O ATOM 276 CB PRO A 22 -0.632 9.483 -5.429 1.00 0.00 C ATOM 277 CG PRO A 22 0.643 9.026 -4.810 1.00 0.00 C ATOM 278 CD PRO A 22 0.606 9.505 -3.385 1.00 0.00 C ATOM 0 HA PRO A 22 -2.424 10.205 -4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.926 8.835 -6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.537 10.491 -5.833 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.732 7.941 -4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.503 9.438 -5.338 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.118 8.814 -2.715 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.091 10.475 -3.274 1.00 0.00 H new ATOM 286 N VAL A 23 -2.914 7.743 -5.494 1.00 0.00 N ATOM 287 CA VAL A 23 -3.660 6.500 -5.651 1.00 0.00 C ATOM 288 C VAL A 23 -2.725 5.331 -5.939 1.00 0.00 C ATOM 289 O VAL A 23 -2.718 4.334 -5.215 1.00 0.00 O ATOM 290 CB VAL A 23 -4.695 6.607 -6.787 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.141 5.224 -7.235 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.886 7.443 -6.344 1.00 0.00 C ATOM 0 H VAL A 23 -2.813 8.286 -6.352 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.181 6.322 -4.710 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.227 7.104 -7.637 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.872 5.320 -8.038 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.279 4.662 -7.594 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.592 4.697 -6.394 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.608 7.509 -7.158 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.357 6.976 -5.479 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.548 8.444 -6.077 1.00 0.00 H new ATOM 302 N HIS A 24 -1.936 5.458 -7.002 1.00 0.00 N ATOM 303 CA HIS A 24 -0.995 4.412 -7.386 1.00 0.00 C ATOM 304 C HIS A 24 -0.142 3.985 -6.195 1.00 0.00 C ATOM 305 O HIS A 24 0.173 2.805 -6.034 1.00 0.00 O ATOM 306 CB HIS A 24 -0.096 4.897 -8.523 1.00 0.00 C ATOM 307 CG HIS A 24 0.143 6.376 -8.509 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.241 7.211 -9.537 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.730 7.168 -7.582 1.00 0.00 C ATOM 310 CE1 HIS A 24 0.101 8.452 -9.244 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.691 8.454 -8.062 1.00 0.00 N ATOM 0 H HIS A 24 -1.930 6.275 -7.612 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.568 3.550 -7.728 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.863 4.382 -8.462 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.547 4.619 -9.476 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.151 6.848 -6.640 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.072 9.318 -9.865 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.058 9.277 -7.584 1.00 0.00 H new ATOM 320 N THR A 25 0.230 4.952 -5.362 1.00 0.00 N ATOM 321 CA THR A 25 1.047 4.677 -4.187 1.00 0.00 C ATOM 322 C THR A 25 0.229 3.998 -3.095 1.00 0.00 C ATOM 323 O THR A 25 0.585 2.921 -2.618 1.00 0.00 O ATOM 324 CB THR A 25 1.669 5.967 -3.621 1.00 0.00 C ATOM 325 OG1 THR A 25 2.484 6.596 -4.616 1.00 0.00 O ATOM 326 CG2 THR A 25 2.507 5.668 -2.387 1.00 0.00 C ATOM 0 H THR A 25 -0.022 5.933 -5.480 1.00 0.00 H new ATOM 0 HA THR A 25 1.846 4.008 -4.507 1.00 0.00 H new ATOM 0 HB THR A 25 0.860 6.639 -3.337 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.874 7.416 -4.248 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.936 6.594 -2.005 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.877 5.217 -1.620 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.309 4.978 -2.650 1.00 0.00 H new ATOM 334 N ALA A 26 -0.869 4.635 -2.702 1.00 0.00 N ATOM 335 CA ALA A 26 -1.739 4.091 -1.667 1.00 0.00 C ATOM 336 C ALA A 26 -2.153 2.660 -1.994 1.00 0.00 C ATOM 337 O ALA A 26 -2.333 1.835 -1.098 1.00 0.00 O ATOM 338 CB ALA A 26 -2.968 4.971 -1.494 1.00 0.00 C ATOM 0 H ALA A 26 -1.177 5.529 -3.085 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.182 4.076 -0.730 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.609 4.553 -0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.658 5.976 -1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.518 5.016 -2.434 1.00 0.00 H new ATOM 344 N LEU A 27 -2.302 2.372 -3.282 1.00 0.00 N ATOM 345 CA LEU A 27 -2.696 1.040 -3.728 1.00 0.00 C ATOM 346 C LEU A 27 -1.574 0.034 -3.492 1.00 0.00 C ATOM 347 O LEU A 27 -1.807 -1.064 -2.985 1.00 0.00 O ATOM 348 CB LEU A 27 -3.069 1.067 -5.211 1.00 0.00 C ATOM 349 CG LEU A 27 -4.293 1.905 -5.580 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.172 2.430 -7.003 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.567 1.088 -5.419 1.00 0.00 C ATOM 0 H LEU A 27 -2.156 3.043 -4.036 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.565 0.731 -3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.214 1.442 -5.773 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.242 0.042 -5.540 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.343 2.757 -4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.052 3.024 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.280 3.051 -7.087 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.096 1.591 -7.695 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.428 1.701 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.525 0.216 -6.072 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.661 0.761 -4.383 1.00 0.00 H new ATOM 363 N LYS A 28 -0.356 0.416 -3.861 1.00 0.00 N ATOM 364 CA LYS A 28 0.803 -0.451 -3.686 1.00 0.00 C ATOM 365 C LYS A 28 0.914 -0.928 -2.242 1.00 0.00 C ATOM 366 O LYS A 28 1.062 -2.122 -1.982 1.00 0.00 O ATOM 367 CB LYS A 28 2.082 0.286 -4.090 1.00 0.00 C ATOM 368 CG LYS A 28 2.455 0.101 -5.551 1.00 0.00 C ATOM 369 CD LYS A 28 3.648 0.961 -5.935 1.00 0.00 C ATOM 370 CE LYS A 28 3.211 2.328 -6.437 1.00 0.00 C ATOM 371 NZ LYS A 28 2.832 2.295 -7.877 1.00 0.00 N ATOM 0 H LYS A 28 -0.146 1.320 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 28 0.673 -1.322 -4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.958 1.350 -3.887 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.905 -0.063 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.686 -0.948 -5.739 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.603 0.357 -6.180 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.304 1.081 -5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.228 0.457 -6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.364 2.678 -5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.020 3.044 -6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.704 3.267 -8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.584 1.828 -8.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.943 1.767 -7.990 1.00 0.00 H new ATOM 385 N ALA A 29 0.839 0.012 -1.306 1.00 0.00 N ATOM 386 CA ALA A 29 0.927 -0.314 0.113 1.00 0.00 C ATOM 387 C ALA A 29 -0.221 -1.222 0.539 1.00 0.00 C ATOM 388 O ALA A 29 -0.029 -2.159 1.316 1.00 0.00 O ATOM 389 CB ALA A 29 0.934 0.959 0.947 1.00 0.00 C ATOM 0 H ALA A 29 0.718 1.005 -1.504 1.00 0.00 H new ATOM 0 HA ALA A 29 1.861 -0.850 0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.000 0.701 2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.792 1.572 0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.015 1.517 0.766 1.00 0.00 H new ATOM 395 N LEU A 30 -1.414 -0.940 0.028 1.00 0.00 N ATOM 396 CA LEU A 30 -2.594 -1.732 0.357 1.00 0.00 C ATOM 397 C LEU A 30 -2.396 -3.193 -0.035 1.00 0.00 C ATOM 398 O LEU A 30 -2.492 -4.090 0.802 1.00 0.00 O ATOM 399 CB LEU A 30 -3.826 -1.165 -0.349 1.00 0.00 C ATOM 400 CG LEU A 30 -4.493 0.035 0.324 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.446 0.726 -0.639 1.00 0.00 C ATOM 402 CD2 LEU A 30 -5.227 -0.400 1.584 1.00 0.00 C ATOM 0 H LEU A 30 -1.590 -0.169 -0.616 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.746 -1.682 1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.540 -0.876 -1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.565 -1.961 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.717 0.746 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.911 1.577 -0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.893 1.073 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.218 0.024 -0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.696 0.467 2.050 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.993 -1.131 1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.519 -0.848 2.281 1.00 0.00 H new ATOM 414 N ALA A 31 -2.117 -3.424 -1.314 1.00 0.00 N ATOM 415 CA ALA A 31 -1.901 -4.775 -1.816 1.00 0.00 C ATOM 416 C ALA A 31 -0.641 -5.390 -1.215 1.00 0.00 C ATOM 417 O ALA A 31 -0.564 -6.602 -1.016 1.00 0.00 O ATOM 418 CB ALA A 31 -1.812 -4.766 -3.335 1.00 0.00 C ATOM 0 H ALA A 31 -2.035 -2.693 -2.021 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.752 -5.387 -1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.651 -5.782 -3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.741 -4.376 -3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.981 -4.134 -3.647 1.00 0.00 H new ATOM 424 N ALA A 32 0.345 -4.546 -0.928 1.00 0.00 N ATOM 425 CA ALA A 32 1.600 -5.006 -0.349 1.00 0.00 C ATOM 426 C ALA A 32 1.390 -5.538 1.065 1.00 0.00 C ATOM 427 O ALA A 32 1.851 -6.628 1.405 1.00 0.00 O ATOM 428 CB ALA A 32 2.624 -3.881 -0.344 1.00 0.00 C ATOM 0 H ALA A 32 0.298 -3.540 -1.087 1.00 0.00 H new ATOM 0 HA ALA A 32 1.977 -5.823 -0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.557 -4.240 0.092 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.805 -3.549 -1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.245 -3.047 0.246 1.00 0.00 H new ATOM 434 N THR A 33 0.692 -4.761 1.887 1.00 0.00 N ATOM 435 CA THR A 33 0.422 -5.152 3.265 1.00 0.00 C ATOM 436 C THR A 33 -0.562 -6.315 3.323 1.00 0.00 C ATOM 437 O THR A 33 -0.342 -7.292 4.038 1.00 0.00 O ATOM 438 CB THR A 33 -0.142 -3.975 4.083 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.341 -3.485 3.474 1.00 0.00 O ATOM 440 CG2 THR A 33 0.877 -2.851 4.187 1.00 0.00 C ATOM 0 H THR A 33 0.303 -3.856 1.622 1.00 0.00 H new ATOM 0 HA THR A 33 1.373 -5.462 3.698 1.00 0.00 H new ATOM 0 HB THR A 33 -0.367 -4.334 5.087 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.112 -2.944 2.689 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.456 -2.031 4.769 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.777 -3.220 4.678 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.129 -2.495 3.188 1.00 0.00 H new ATOM 448 N GLY A 34 -1.650 -6.203 2.566 1.00 0.00 N ATOM 449 CA GLY A 34 -2.651 -7.253 2.546 1.00 0.00 C ATOM 450 C GLY A 34 -4.041 -6.734 2.858 1.00 0.00 C ATOM 451 O GLY A 34 -4.826 -7.406 3.527 1.00 0.00 O ATOM 0 H GLY A 34 -1.855 -5.404 1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.655 -7.728 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.382 -8.021 3.271 1.00 0.00 H new ATOM 455 N ARG A 35 -4.346 -5.534 2.373 1.00 0.00 N ATOM 456 CA ARG A 35 -5.649 -4.925 2.607 1.00 0.00 C ATOM 457 C ARG A 35 -6.087 -5.115 4.056 1.00 0.00 C ATOM 458 O ARG A 35 -7.253 -5.399 4.332 1.00 0.00 O ATOM 459 CB ARG A 35 -6.693 -5.527 1.664 1.00 0.00 C ATOM 460 CG ARG A 35 -6.419 -5.250 0.195 1.00 0.00 C ATOM 461 CD ARG A 35 -7.092 -6.278 -0.700 1.00 0.00 C ATOM 462 NE ARG A 35 -6.994 -5.921 -2.113 1.00 0.00 N ATOM 463 CZ ARG A 35 -7.066 -6.806 -3.102 1.00 0.00 C ATOM 464 NH1 ARG A 35 -7.235 -8.093 -2.832 1.00 0.00 N ATOM 465 NH2 ARG A 35 -6.968 -6.404 -4.362 1.00 0.00 N ATOM 0 H ARG A 35 -3.708 -4.965 1.816 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.563 -3.856 2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.733 -6.605 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.675 -5.131 1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.777 -4.253 -0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.344 -5.259 0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.633 -7.254 -0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.142 -6.370 -0.421 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.863 -4.939 -2.354 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.310 -8.405 -1.864 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.290 -8.771 -3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.837 -5.415 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.023 -7.084 -5.120 1.00 0.00 H new ATOM 479 N LYS A 36 -5.144 -4.957 4.979 1.00 0.00 N ATOM 480 CA LYS A 36 -5.431 -5.110 6.400 1.00 0.00 C ATOM 481 C LYS A 36 -6.121 -3.868 6.953 1.00 0.00 C ATOM 482 O LYS A 36 -7.318 -3.887 7.244 1.00 0.00 O ATOM 483 CB LYS A 36 -4.139 -5.377 7.176 1.00 0.00 C ATOM 484 CG LYS A 36 -3.679 -6.823 7.114 1.00 0.00 C ATOM 485 CD LYS A 36 -2.791 -7.177 8.295 1.00 0.00 C ATOM 486 CE LYS A 36 -3.610 -7.659 9.483 1.00 0.00 C ATOM 487 NZ LYS A 36 -2.749 -8.233 10.553 1.00 0.00 N ATOM 0 H LYS A 36 -4.174 -4.723 4.768 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.102 -5.960 6.520 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.350 -4.736 6.782 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.287 -5.096 8.219 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.547 -7.482 7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.135 -6.993 6.185 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.084 -7.952 8.000 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.205 -6.305 8.585 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.187 -6.827 9.888 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.325 -8.411 9.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.344 -8.550 11.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.217 -9.042 10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.083 -7.508 10.889 1.00 0.00 H new ATOM 501 N THR A 37 -5.361 -2.787 7.095 1.00 0.00 N ATOM 502 CA THR A 37 -5.899 -1.535 7.612 1.00 0.00 C ATOM 503 C THR A 37 -5.183 -0.335 7.003 1.00 0.00 C ATOM 504 O THR A 37 -4.057 -0.452 6.520 1.00 0.00 O ATOM 505 CB THR A 37 -5.782 -1.465 9.146 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.202 -0.177 9.611 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.352 -1.729 9.592 1.00 0.00 C ATOM 0 H THR A 37 -4.369 -2.753 6.859 1.00 0.00 H new ATOM 0 HA THR A 37 -6.952 -1.505 7.334 1.00 0.00 H new ATOM 0 HB THR A 37 -6.427 -2.233 9.573 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.126 -0.141 10.587 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.294 -1.674 10.679 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.045 -2.721 9.262 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.691 -0.981 9.155 1.00 0.00 H new ATOM 515 N ALA A 38 -5.843 0.818 7.031 1.00 0.00 N ATOM 516 CA ALA A 38 -5.267 2.041 6.484 1.00 0.00 C ATOM 517 C ALA A 38 -3.875 2.294 7.052 1.00 0.00 C ATOM 518 O ALA A 38 -2.979 2.750 6.342 1.00 0.00 O ATOM 519 CB ALA A 38 -6.178 3.226 6.767 1.00 0.00 C ATOM 0 H ALA A 38 -6.776 0.931 7.426 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.174 1.918 5.405 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.736 4.132 6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.151 3.055 6.307 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.301 3.341 7.844 1.00 0.00 H new ATOM 525 N GLU A 39 -3.701 1.995 8.336 1.00 0.00 N ATOM 526 CA GLU A 39 -2.417 2.192 8.998 1.00 0.00 C ATOM 527 C GLU A 39 -1.334 1.331 8.354 1.00 0.00 C ATOM 528 O GLU A 39 -0.286 1.833 7.952 1.00 0.00 O ATOM 529 CB GLU A 39 -2.530 1.860 10.487 1.00 0.00 C ATOM 530 CG GLU A 39 -1.210 1.955 11.234 1.00 0.00 C ATOM 531 CD GLU A 39 -0.962 3.337 11.806 1.00 0.00 C ATOM 532 OE1 GLU A 39 -0.819 4.290 11.011 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.909 3.466 13.047 1.00 0.00 O ATOM 0 H GLU A 39 -4.432 1.616 8.937 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.137 3.240 8.887 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.248 2.538 10.948 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.928 0.851 10.596 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.201 1.224 12.043 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.395 1.694 10.559 1.00 0.00 H new ATOM 540 N GLU A 40 -1.598 0.031 8.262 1.00 0.00 N ATOM 541 CA GLU A 40 -0.646 -0.900 7.668 1.00 0.00 C ATOM 542 C GLU A 40 0.010 -0.293 6.431 1.00 0.00 C ATOM 543 O GLU A 40 1.218 -0.419 6.232 1.00 0.00 O ATOM 544 CB GLU A 40 -1.343 -2.211 7.298 1.00 0.00 C ATOM 545 CG GLU A 40 -1.324 -3.246 8.410 1.00 0.00 C ATOM 546 CD GLU A 40 -0.114 -4.156 8.339 1.00 0.00 C ATOM 547 OE1 GLU A 40 -0.031 -4.960 7.386 1.00 0.00 O ATOM 548 OE2 GLU A 40 0.750 -4.066 9.236 1.00 0.00 O ATOM 0 H GLU A 40 -2.462 -0.400 8.591 1.00 0.00 H new ATOM 0 HA GLU A 40 0.130 -1.105 8.406 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.378 -1.999 7.028 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.863 -2.631 6.414 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.336 -2.738 9.374 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.231 -3.849 8.356 1.00 0.00 H new ATOM 555 N ALA A 41 -0.795 0.364 5.604 1.00 0.00 N ATOM 556 CA ALA A 41 -0.294 0.992 4.388 1.00 0.00 C ATOM 557 C ALA A 41 0.766 2.041 4.708 1.00 0.00 C ATOM 558 O ALA A 41 1.766 2.164 4.000 1.00 0.00 O ATOM 559 CB ALA A 41 -1.440 1.618 3.606 1.00 0.00 C ATOM 0 H ALA A 41 -1.798 0.475 5.754 1.00 0.00 H new ATOM 0 HA ALA A 41 0.170 0.220 3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.051 2.083 2.700 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.161 0.846 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.930 2.373 4.220 1.00 0.00 H new ATOM 565 N LEU A 42 0.540 2.796 5.777 1.00 0.00 N ATOM 566 CA LEU A 42 1.476 3.836 6.191 1.00 0.00 C ATOM 567 C LEU A 42 2.824 3.234 6.575 1.00 0.00 C ATOM 568 O LEU A 42 3.874 3.817 6.308 1.00 0.00 O ATOM 569 CB LEU A 42 0.903 4.625 7.370 1.00 0.00 C ATOM 570 CG LEU A 42 0.063 5.852 7.011 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.954 6.985 6.525 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.975 5.497 5.956 1.00 0.00 C ATOM 0 H LEU A 42 -0.283 2.708 6.373 1.00 0.00 H new ATOM 0 HA LEU A 42 1.627 4.511 5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.289 3.952 7.968 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.730 4.948 8.002 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.459 6.187 7.907 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.339 7.849 6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.659 7.257 7.311 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.504 6.662 5.641 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.564 6.382 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.473 5.137 5.058 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.633 4.718 6.341 1.00 0.00 H new ATOM 584 N ALA A 43 2.786 2.062 7.202 1.00 0.00 N ATOM 585 CA ALA A 43 4.004 1.379 7.618 1.00 0.00 C ATOM 586 C ALA A 43 4.785 0.866 6.413 1.00 0.00 C ATOM 587 O ALA A 43 6.000 0.680 6.483 1.00 0.00 O ATOM 588 CB ALA A 43 3.671 0.233 8.561 1.00 0.00 C ATOM 0 H ALA A 43 1.925 1.567 7.433 1.00 0.00 H new ATOM 0 HA ALA A 43 4.632 2.097 8.145 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.590 -0.268 8.864 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.163 0.623 9.443 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.020 -0.479 8.053 1.00 0.00 H new ATOM 594 N TRP A 44 4.080 0.638 5.311 1.00 0.00 N ATOM 595 CA TRP A 44 4.709 0.145 4.090 1.00 0.00 C ATOM 596 C TRP A 44 5.156 1.301 3.203 1.00 0.00 C ATOM 597 O TRP A 44 6.094 1.167 2.417 1.00 0.00 O ATOM 598 CB TRP A 44 3.741 -0.758 3.324 1.00 0.00 C ATOM 599 CG TRP A 44 4.331 -1.331 2.070 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.744 -2.618 1.873 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.574 -0.637 0.842 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.230 -2.765 0.596 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.136 -1.565 -0.057 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.371 0.678 0.414 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.496 -1.217 -1.356 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.729 1.021 -0.876 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.285 0.077 -1.749 1.00 0.00 C ATOM 0 H TRP A 44 3.074 0.786 5.237 1.00 0.00 H new ATOM 0 HA TRP A 44 5.589 -0.433 4.371 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.424 -1.574 3.974 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.847 -0.188 3.069 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.696 -3.404 2.612 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.601 -3.628 0.199 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.942 1.413 1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.927 -1.943 -2.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.577 2.034 -1.217 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.552 0.376 -2.752 1.00 0.00 H new ATOM 618 N LEU A 45 4.480 2.438 3.333 1.00 0.00 N ATOM 619 CA LEU A 45 4.808 3.619 2.543 1.00 0.00 C ATOM 620 C LEU A 45 6.026 4.336 3.116 1.00 0.00 C ATOM 621 O LEU A 45 6.838 4.893 2.376 1.00 0.00 O ATOM 622 CB LEU A 45 3.614 4.573 2.495 1.00 0.00 C ATOM 623 CG LEU A 45 2.375 4.062 1.761 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.145 4.855 2.173 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.579 4.136 0.255 1.00 0.00 C ATOM 0 H LEU A 45 3.701 2.566 3.979 1.00 0.00 H new ATOM 0 HA LEU A 45 5.045 3.294 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.330 4.819 3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.935 5.501 2.022 1.00 0.00 H new ATOM 0 HG LEU A 45 2.218 3.019 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.273 4.477 1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.988 4.751 3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.292 5.907 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.687 3.768 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.762 5.170 -0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.435 3.523 -0.027 1.00 0.00 H new ATOM 637 N HIS A 46 6.148 4.318 4.440 1.00 0.00 N ATOM 638 CA HIS A 46 7.269 4.965 5.113 1.00 0.00 C ATOM 639 C HIS A 46 8.547 4.150 4.945 1.00 0.00 C ATOM 640 O HIS A 46 9.647 4.645 5.191 1.00 0.00 O ATOM 641 CB HIS A 46 6.960 5.151 6.599 1.00 0.00 C ATOM 642 CG HIS A 46 6.214 6.414 6.903 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.841 7.598 7.229 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.886 6.674 6.926 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.931 8.531 7.442 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.737 7.997 7.264 1.00 0.00 N ATOM 0 H HIS A 46 5.485 3.863 5.067 1.00 0.00 H new ATOM 0 HA HIS A 46 7.420 5.943 4.656 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.375 4.300 6.949 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.895 5.147 7.159 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.092 5.972 6.718 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.130 9.557 7.715 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.848 8.487 7.362 1.00 0.00 H new