USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 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= -1.88 K(o=-2.5,f=-3.3!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.669 USER MOD Single : A 19 MET CE :methyl -120:sc= -1.28 (180deg=-4.38!) USER MOD Single : A 28 LYS NZ :NH3+ -132:sc= 0.0967 (180deg=-0.594) USER MOD Single : A 33 THR OG1 : rot -80:sc= 0.949 USER MOD Single : A 36 LYS NZ :NH3+ 142:sc= 0.00705 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.302 USER MOD Single : A 46 HIS : no HD1:sc= -0.33 X(o=-0.33,f=0.085) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.307 2.417 1.775 1.00 0.00 N ATOM 114 CA LEU A 12 -8.906 2.340 2.175 1.00 0.00 C ATOM 115 C LEU A 12 -8.117 3.524 1.625 1.00 0.00 C ATOM 116 O LEU A 12 -7.168 3.996 2.253 1.00 0.00 O ATOM 117 CB LEU A 12 -8.288 1.029 1.686 1.00 0.00 C ATOM 118 CG LEU A 12 -9.012 -0.252 2.103 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.629 -1.404 1.188 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.699 -0.593 3.553 1.00 0.00 C ATOM 0 HA LEU A 12 -8.862 2.372 3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.240 1.057 0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.262 0.977 2.049 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.085 -0.086 2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.154 -2.307 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.904 -1.161 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.553 -1.572 1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.222 -1.507 3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.625 -0.740 3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.025 0.223 4.197 1.00 0.00 H new ATOM 132 N LEU A 13 -8.517 4.001 0.452 1.00 0.00 N ATOM 133 CA LEU A 13 -7.849 5.133 -0.182 1.00 0.00 C ATOM 134 C LEU A 13 -8.187 6.436 0.535 1.00 0.00 C ATOM 135 O LEU A 13 -7.354 7.336 0.631 1.00 0.00 O ATOM 136 CB LEU A 13 -8.251 5.228 -1.654 1.00 0.00 C ATOM 137 CG LEU A 13 -7.604 4.209 -2.594 1.00 0.00 C ATOM 138 CD1 LEU A 13 -6.099 4.415 -2.650 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.935 2.791 -2.152 1.00 0.00 C ATOM 0 H LEU A 13 -9.300 3.622 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.773 4.972 -0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.333 5.119 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.008 6.228 -2.012 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.007 4.359 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.656 3.681 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.883 5.419 -3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.678 4.293 -1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.467 2.079 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.560 2.628 -1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.016 2.649 -2.166 1.00 0.00 H new ATOM 151 N GLU A 14 -9.414 6.527 1.039 1.00 0.00 N ATOM 152 CA GLU A 14 -9.861 7.720 1.748 1.00 0.00 C ATOM 153 C GLU A 14 -8.770 8.238 2.682 1.00 0.00 C ATOM 154 O GLU A 14 -8.316 9.378 2.575 1.00 0.00 O ATOM 155 CB GLU A 14 -11.131 7.420 2.546 1.00 0.00 C ATOM 156 CG GLU A 14 -12.412 7.740 1.795 1.00 0.00 C ATOM 157 CD GLU A 14 -12.884 9.163 2.026 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.295 9.473 3.164 1.00 0.00 O ATOM 159 OE2 GLU A 14 -12.843 9.965 1.070 1.00 0.00 O ATOM 0 H GLU A 14 -10.115 5.790 0.969 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.079 8.491 1.009 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.136 6.366 2.822 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.111 7.992 3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.252 7.583 0.728 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.194 7.047 2.106 1.00 0.00 H new ATOM 166 N PRO A 15 -8.340 7.382 3.620 1.00 0.00 N ATOM 167 CA PRO A 15 -7.298 7.730 4.591 1.00 0.00 C ATOM 168 C PRO A 15 -5.924 7.865 3.944 1.00 0.00 C ATOM 169 O PRO A 15 -5.148 8.756 4.291 1.00 0.00 O ATOM 170 CB PRO A 15 -7.316 6.552 5.568 1.00 0.00 C ATOM 171 CG PRO A 15 -7.855 5.411 4.776 1.00 0.00 C ATOM 172 CD PRO A 15 -8.836 6.008 3.805 1.00 0.00 C ATOM 0 HA PRO A 15 -7.486 8.695 5.062 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.317 6.335 5.945 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.944 6.765 6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.056 4.888 4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.342 4.682 5.424 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.856 5.458 2.864 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.851 5.997 4.202 1.00 0.00 H new ATOM 180 N LEU A 16 -5.629 6.976 3.003 1.00 0.00 N ATOM 181 CA LEU A 16 -4.348 6.996 2.306 1.00 0.00 C ATOM 182 C LEU A 16 -4.278 8.164 1.328 1.00 0.00 C ATOM 183 O LEU A 16 -3.205 8.505 0.826 1.00 0.00 O ATOM 184 CB LEU A 16 -4.129 5.678 1.561 1.00 0.00 C ATOM 185 CG LEU A 16 -4.064 4.420 2.427 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.878 3.184 1.560 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.941 4.532 3.447 1.00 0.00 C ATOM 0 H LEU A 16 -6.260 6.232 2.705 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.560 7.121 3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.934 5.555 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.200 5.754 0.995 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.007 4.323 2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.834 2.298 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.716 3.095 0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.950 3.272 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.910 3.628 4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.990 4.654 2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.118 5.395 4.089 1.00 0.00 H new ATOM 199 N LEU A 17 -5.427 8.775 1.061 1.00 0.00 N ATOM 200 CA LEU A 17 -5.496 9.908 0.144 1.00 0.00 C ATOM 201 C LEU A 17 -5.458 11.228 0.907 1.00 0.00 C ATOM 202 O LEU A 17 -4.712 12.140 0.551 1.00 0.00 O ATOM 203 CB LEU A 17 -6.770 9.829 -0.699 1.00 0.00 C ATOM 204 CG LEU A 17 -6.794 8.747 -1.779 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.196 8.592 -2.349 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.801 9.076 -2.884 1.00 0.00 C ATOM 0 H LEU A 17 -6.323 8.505 1.466 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.629 9.865 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.615 9.665 -0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.925 10.796 -1.178 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.502 7.800 -1.325 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.193 7.818 -3.116 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.884 8.311 -1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.517 9.537 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.831 8.296 -3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.063 10.033 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.797 9.136 -2.465 1.00 0.00 H new ATOM 218 N ALA A 18 -6.266 11.323 1.957 1.00 0.00 N ATOM 219 CA ALA A 18 -6.322 12.530 2.772 1.00 0.00 C ATOM 220 C ALA A 18 -4.986 12.790 3.461 1.00 0.00 C ATOM 221 O ALA A 18 -4.713 13.904 3.905 1.00 0.00 O ATOM 222 CB ALA A 18 -7.436 12.420 3.803 1.00 0.00 C ATOM 0 H ALA A 18 -6.891 10.578 2.264 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.532 13.373 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.466 13.328 4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.391 12.290 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.250 11.563 4.450 1.00 0.00 H new ATOM 228 N MET A 19 -4.158 11.754 3.546 1.00 0.00 N ATOM 229 CA MET A 19 -2.850 11.871 4.180 1.00 0.00 C ATOM 230 C MET A 19 -1.857 12.566 3.254 1.00 0.00 C ATOM 231 O MET A 19 -0.895 13.181 3.710 1.00 0.00 O ATOM 232 CB MET A 19 -2.322 10.489 4.568 1.00 0.00 C ATOM 233 CG MET A 19 -3.068 9.858 5.733 1.00 0.00 C ATOM 234 SD MET A 19 -2.358 10.298 7.332 1.00 0.00 S ATOM 235 CE MET A 19 -1.508 8.778 7.754 1.00 0.00 C ATOM 0 H MET A 19 -4.370 10.824 3.184 1.00 0.00 H new ATOM 0 HA MET A 19 -2.963 12.474 5.081 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.389 9.828 3.704 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.266 10.572 4.825 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.111 10.172 5.704 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.058 8.774 5.621 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.910 8.384 8.687 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.653 8.047 6.959 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.443 8.978 7.873 1.00 0.00 H new ATOM 245 N GLY A 20 -2.099 12.463 1.950 1.00 0.00 N ATOM 246 CA GLY A 20 -1.216 13.086 0.981 1.00 0.00 C ATOM 247 C GLY A 20 -0.775 12.123 -0.104 1.00 0.00 C ATOM 248 O GLY A 20 -0.443 12.538 -1.214 1.00 0.00 O ATOM 0 H GLY A 20 -2.890 11.960 1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.724 13.935 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.338 13.478 1.494 1.00 0.00 H new ATOM 252 N PHE A 21 -0.768 10.834 0.218 1.00 0.00 N ATOM 253 CA PHE A 21 -0.361 9.810 -0.736 1.00 0.00 C ATOM 254 C PHE A 21 -1.381 9.680 -1.863 1.00 0.00 C ATOM 255 O PHE A 21 -2.593 9.709 -1.644 1.00 0.00 O ATOM 256 CB PHE A 21 -0.190 8.463 -0.030 1.00 0.00 C ATOM 257 CG PHE A 21 0.493 8.568 1.303 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.876 8.615 1.386 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.247 8.620 2.473 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.507 8.711 2.612 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.379 8.716 3.702 1.00 0.00 C ATOM 262 CZ PHE A 21 1.757 8.763 3.771 1.00 0.00 C ATOM 0 H PHE A 21 -1.040 10.474 1.133 1.00 0.00 H new ATOM 0 HA PHE A 21 0.594 10.110 -1.167 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.170 8.007 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.385 7.795 -0.672 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.467 8.576 0.483 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.325 8.585 2.425 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.585 8.745 2.664 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.209 8.754 4.607 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.248 8.840 4.730 1.00 0.00 H new ATOM 272 N PRO A 22 -0.882 9.534 -3.099 1.00 0.00 N ATOM 273 CA PRO A 22 -1.732 9.396 -4.286 1.00 0.00 C ATOM 274 C PRO A 22 -2.469 8.062 -4.320 1.00 0.00 C ATOM 275 O PRO A 22 -2.564 7.368 -3.307 1.00 0.00 O ATOM 276 CB PRO A 22 -0.739 9.488 -5.447 1.00 0.00 C ATOM 277 CG PRO A 22 0.561 9.042 -4.870 1.00 0.00 C ATOM 278 CD PRO A 22 0.552 9.490 -3.434 1.00 0.00 C ATOM 0 HA PRO A 22 -2.515 10.154 -4.316 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.042 8.852 -6.279 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.673 10.506 -5.832 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.668 7.960 -4.940 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.399 9.481 -5.411 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.093 8.794 -2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.023 10.466 -3.315 1.00 0.00 H new ATOM 286 N VAL A 23 -2.989 7.708 -5.491 1.00 0.00 N ATOM 287 CA VAL A 23 -3.716 6.455 -5.657 1.00 0.00 C ATOM 288 C VAL A 23 -2.765 5.304 -5.964 1.00 0.00 C ATOM 289 O VAL A 23 -2.726 4.307 -5.242 1.00 0.00 O ATOM 290 CB VAL A 23 -4.762 6.558 -6.783 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.214 5.173 -7.220 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.947 7.399 -6.335 1.00 0.00 C ATOM 0 H VAL A 23 -2.920 8.271 -6.339 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.227 6.258 -4.714 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.301 7.050 -7.639 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.953 5.266 -8.016 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.356 4.609 -7.585 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.658 4.651 -6.372 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.676 7.461 -7.143 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.411 6.939 -5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.605 8.401 -6.077 1.00 0.00 H new ATOM 302 N HIS A 24 -1.999 5.448 -7.040 1.00 0.00 N ATOM 303 CA HIS A 24 -1.046 4.420 -7.443 1.00 0.00 C ATOM 304 C HIS A 24 -0.175 3.995 -6.265 1.00 0.00 C ATOM 305 O HIS A 24 0.185 2.824 -6.135 1.00 0.00 O ATOM 306 CB HIS A 24 -0.166 4.930 -8.585 1.00 0.00 C ATOM 307 CG HIS A 24 0.057 6.411 -8.554 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.315 7.250 -9.584 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.615 7.203 -7.609 1.00 0.00 C ATOM 310 CE1 HIS A 24 0.006 8.493 -9.274 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.572 8.492 -8.081 1.00 0.00 N ATOM 0 H HIS A 24 -2.019 6.266 -7.649 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.609 3.553 -7.788 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.799 4.425 -8.543 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.626 4.660 -9.536 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.019 6.881 -6.660 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.165 9.362 -9.891 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.921 9.315 -7.590 1.00 0.00 H new ATOM 320 N THR A 25 0.162 4.953 -5.408 1.00 0.00 N ATOM 321 CA THR A 25 0.992 4.679 -4.242 1.00 0.00 C ATOM 322 C THR A 25 0.207 3.927 -3.173 1.00 0.00 C ATOM 323 O THR A 25 0.595 2.836 -2.756 1.00 0.00 O ATOM 324 CB THR A 25 1.552 5.978 -3.632 1.00 0.00 C ATOM 325 OG1 THR A 25 2.448 6.606 -4.556 1.00 0.00 O ATOM 326 CG2 THR A 25 2.280 5.693 -2.327 1.00 0.00 C ATOM 0 H THR A 25 -0.128 5.927 -5.500 1.00 0.00 H new ATOM 0 HA THR A 25 1.822 4.060 -4.584 1.00 0.00 H new ATOM 0 HB THR A 25 0.716 6.646 -3.425 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.799 7.432 -4.162 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.667 6.625 -1.915 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.589 5.241 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.107 5.008 -2.514 1.00 0.00 H new ATOM 334 N ALA A 26 -0.900 4.517 -2.733 1.00 0.00 N ATOM 335 CA ALA A 26 -1.741 3.901 -1.715 1.00 0.00 C ATOM 336 C ALA A 26 -2.093 2.465 -2.088 1.00 0.00 C ATOM 337 O ALA A 26 -2.152 1.585 -1.228 1.00 0.00 O ATOM 338 CB ALA A 26 -3.007 4.720 -1.509 1.00 0.00 C ATOM 0 H ALA A 26 -1.235 5.421 -3.066 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.180 3.879 -0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.626 4.248 -0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.741 5.727 -1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.563 4.772 -2.445 1.00 0.00 H new ATOM 344 N LEU A 27 -2.327 2.234 -3.375 1.00 0.00 N ATOM 345 CA LEU A 27 -2.674 0.903 -3.863 1.00 0.00 C ATOM 346 C LEU A 27 -1.523 -0.074 -3.646 1.00 0.00 C ATOM 347 O LEU A 27 -1.732 -1.217 -3.239 1.00 0.00 O ATOM 348 CB LEU A 27 -3.037 0.961 -5.348 1.00 0.00 C ATOM 349 CG LEU A 27 -4.254 1.814 -5.709 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.131 2.344 -7.129 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.535 1.009 -5.547 1.00 0.00 C ATOM 0 H LEU A 27 -2.283 2.951 -4.100 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.537 0.550 -3.298 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.176 1.342 -5.897 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.214 -0.056 -5.698 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.294 2.664 -5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.006 2.949 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.233 2.956 -7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.066 1.508 -7.825 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.391 1.631 -5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.504 0.140 -6.204 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.629 0.678 -4.513 1.00 0.00 H new ATOM 363 N LYS A 28 -0.306 0.384 -3.919 1.00 0.00 N ATOM 364 CA LYS A 28 0.880 -0.446 -3.751 1.00 0.00 C ATOM 365 C LYS A 28 1.035 -0.887 -2.299 1.00 0.00 C ATOM 366 O LYS A 28 1.221 -2.071 -2.017 1.00 0.00 O ATOM 367 CB LYS A 28 2.129 0.315 -4.200 1.00 0.00 C ATOM 368 CG LYS A 28 2.475 0.108 -5.664 1.00 0.00 C ATOM 369 CD LYS A 28 3.647 0.977 -6.089 1.00 0.00 C ATOM 370 CE LYS A 28 3.179 2.328 -6.608 1.00 0.00 C ATOM 371 NZ LYS A 28 2.534 2.215 -7.946 1.00 0.00 N ATOM 0 H LYS A 28 -0.115 1.327 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 28 0.761 -1.334 -4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.981 1.379 -4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.975 0.002 -3.588 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.717 -0.941 -5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.606 0.340 -6.280 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.318 1.124 -5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.218 0.466 -6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.474 2.764 -5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.029 3.007 -6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.927 2.937 -8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.716 1.270 -8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.508 2.359 -7.850 1.00 0.00 H new ATOM 385 N ALA A 29 0.954 0.072 -1.383 1.00 0.00 N ATOM 386 CA ALA A 29 1.082 -0.219 0.040 1.00 0.00 C ATOM 387 C ALA A 29 -0.058 -1.110 0.522 1.00 0.00 C ATOM 388 O ALA A 29 0.143 -1.997 1.354 1.00 0.00 O ATOM 389 CB ALA A 29 1.119 1.074 0.841 1.00 0.00 C ATOM 0 H ALA A 29 0.800 1.057 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 29 2.018 -0.756 0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.215 0.842 1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.971 1.675 0.523 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.198 1.632 0.673 1.00 0.00 H new ATOM 395 N LEU A 30 -1.254 -0.870 -0.003 1.00 0.00 N ATOM 396 CA LEU A 30 -2.426 -1.651 0.374 1.00 0.00 C ATOM 397 C LEU A 30 -2.286 -3.100 -0.082 1.00 0.00 C ATOM 398 O LEU A 30 -2.294 -4.021 0.733 1.00 0.00 O ATOM 399 CB LEU A 30 -3.690 -1.035 -0.228 1.00 0.00 C ATOM 400 CG LEU A 30 -4.273 0.166 0.518 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.406 0.792 -0.280 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.758 -0.250 1.900 1.00 0.00 C ATOM 0 H LEU A 30 -1.438 -0.140 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.505 -1.638 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.469 -0.730 -1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.456 -1.809 -0.284 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.487 0.911 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.808 1.645 0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.029 1.126 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.194 0.055 -0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.170 0.617 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.529 -1.014 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.922 -0.651 2.473 1.00 0.00 H new ATOM 414 N ALA A 31 -2.155 -3.292 -1.391 1.00 0.00 N ATOM 415 CA ALA A 31 -2.009 -4.628 -1.955 1.00 0.00 C ATOM 416 C ALA A 31 -0.803 -5.347 -1.359 1.00 0.00 C ATOM 417 O ALA A 31 -0.759 -6.576 -1.318 1.00 0.00 O ATOM 418 CB ALA A 31 -1.884 -4.550 -3.470 1.00 0.00 C ATOM 0 H ALA A 31 -2.147 -2.540 -2.080 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.901 -5.201 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.776 -5.555 -3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.778 -4.084 -3.885 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -1.009 -3.955 -3.733 1.00 0.00 H new ATOM 424 N ALA A 32 0.174 -4.572 -0.900 1.00 0.00 N ATOM 425 CA ALA A 32 1.380 -5.135 -0.305 1.00 0.00 C ATOM 426 C ALA A 32 1.130 -5.570 1.135 1.00 0.00 C ATOM 427 O ALA A 32 1.623 -6.609 1.576 1.00 0.00 O ATOM 428 CB ALA A 32 2.518 -4.126 -0.364 1.00 0.00 C ATOM 0 H ALA A 32 0.154 -3.553 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 32 1.661 -6.017 -0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.412 -4.560 0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.721 -3.867 -1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.236 -3.228 0.185 1.00 0.00 H new ATOM 434 N THR A 33 0.361 -4.768 1.866 1.00 0.00 N ATOM 435 CA THR A 33 0.047 -5.070 3.257 1.00 0.00 C ATOM 436 C THR A 33 -1.119 -6.046 3.358 1.00 0.00 C ATOM 437 O THR A 33 -1.541 -6.412 4.454 1.00 0.00 O ATOM 438 CB THR A 33 -0.298 -3.792 4.044 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.380 -3.102 3.408 1.00 0.00 O ATOM 440 CG2 THR A 33 0.910 -2.872 4.141 1.00 0.00 C ATOM 0 H THR A 33 -0.056 -3.905 1.517 1.00 0.00 H new ATOM 0 HA THR A 33 0.937 -5.526 3.691 1.00 0.00 H new ATOM 0 HB THR A 33 -0.595 -4.082 5.052 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.037 -2.584 2.650 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.641 -1.976 4.701 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.722 -3.390 4.652 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.234 -2.590 3.139 1.00 0.00 H new ATOM 448 N GLY A 34 -1.635 -6.466 2.207 1.00 0.00 N ATOM 449 CA GLY A 34 -2.748 -7.398 2.189 1.00 0.00 C ATOM 450 C GLY A 34 -4.079 -6.716 2.435 1.00 0.00 C ATOM 451 O GLY A 34 -4.915 -7.223 3.183 1.00 0.00 O ATOM 0 H GLY A 34 -1.302 -6.178 1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.776 -7.907 1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.589 -8.163 2.949 1.00 0.00 H new ATOM 455 N ARG A 35 -4.276 -5.562 1.806 1.00 0.00 N ATOM 456 CA ARG A 35 -5.514 -4.808 1.962 1.00 0.00 C ATOM 457 C ARG A 35 -6.061 -4.949 3.380 1.00 0.00 C ATOM 458 O ARG A 35 -7.242 -5.237 3.575 1.00 0.00 O ATOM 459 CB ARG A 35 -6.558 -5.285 0.951 1.00 0.00 C ATOM 460 CG ARG A 35 -6.141 -5.080 -0.496 1.00 0.00 C ATOM 461 CD ARG A 35 -5.361 -6.273 -1.026 1.00 0.00 C ATOM 462 NE ARG A 35 -6.241 -7.362 -1.440 1.00 0.00 N ATOM 463 CZ ARG A 35 -5.801 -8.548 -1.847 1.00 0.00 C ATOM 464 NH1 ARG A 35 -4.499 -8.796 -1.894 1.00 0.00 N ATOM 465 NH2 ARG A 35 -6.664 -9.489 -2.209 1.00 0.00 N ATOM 0 H ARG A 35 -3.594 -5.129 1.183 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.295 -3.756 1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.755 -6.344 1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.493 -4.755 1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.026 -4.920 -1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.531 -4.180 -0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.750 -5.959 -1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.679 -6.631 -0.255 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.248 -7.204 -1.415 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.832 -8.075 -1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.164 -9.707 -2.207 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.666 -9.302 -2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.325 -10.399 -2.521 1.00 0.00 H new ATOM 479 N LYS A 36 -5.194 -4.747 4.366 1.00 0.00 N ATOM 480 CA LYS A 36 -5.589 -4.851 5.766 1.00 0.00 C ATOM 481 C LYS A 36 -6.292 -3.579 6.229 1.00 0.00 C ATOM 482 O LYS A 36 -7.473 -3.601 6.578 1.00 0.00 O ATOM 483 CB LYS A 36 -4.365 -5.118 6.644 1.00 0.00 C ATOM 484 CG LYS A 36 -3.735 -6.480 6.412 1.00 0.00 C ATOM 485 CD LYS A 36 -4.573 -7.593 7.019 1.00 0.00 C ATOM 486 CE LYS A 36 -3.888 -8.944 6.883 1.00 0.00 C ATOM 487 NZ LYS A 36 -4.074 -9.526 5.525 1.00 0.00 N ATOM 0 H LYS A 36 -4.212 -4.510 4.222 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.285 -5.685 5.860 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.619 -4.346 6.457 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.655 -5.035 7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.621 -6.652 5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.735 -6.498 6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.754 -7.380 8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.546 -7.626 6.529 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.823 -8.834 7.088 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.287 -9.630 7.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.200 -10.006 5.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.855 -10.212 5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.297 -8.767 4.850 1.00 0.00 H new ATOM 501 N THR A 37 -5.560 -2.469 6.227 1.00 0.00 N ATOM 502 CA THR A 37 -6.114 -1.188 6.647 1.00 0.00 C ATOM 503 C THR A 37 -5.164 -0.043 6.314 1.00 0.00 C ATOM 504 O THR A 37 -3.994 -0.265 6.002 1.00 0.00 O ATOM 505 CB THR A 37 -6.410 -1.171 8.158 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.015 0.073 8.525 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.135 -1.377 8.962 1.00 0.00 C ATOM 0 H THR A 37 -4.582 -2.432 5.939 1.00 0.00 H new ATOM 0 HA THR A 37 -7.048 -1.053 6.101 1.00 0.00 H new ATOM 0 HB THR A 37 -7.097 -1.988 8.380 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.202 0.075 9.487 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.369 -1.361 10.026 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.692 -2.339 8.702 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.428 -0.579 8.734 1.00 0.00 H new ATOM 515 N ALA A 38 -5.674 1.182 6.384 1.00 0.00 N ATOM 516 CA ALA A 38 -4.869 2.362 6.092 1.00 0.00 C ATOM 517 C ALA A 38 -3.543 2.322 6.845 1.00 0.00 C ATOM 518 O ALA A 38 -2.474 2.344 6.237 1.00 0.00 O ATOM 519 CB ALA A 38 -5.639 3.626 6.443 1.00 0.00 C ATOM 0 H ALA A 38 -6.641 1.383 6.640 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.651 2.367 5.024 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.026 4.499 6.220 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.557 3.668 5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.887 3.618 7.504 1.00 0.00 H new ATOM 525 N GLU A 39 -3.622 2.265 8.171 1.00 0.00 N ATOM 526 CA GLU A 39 -2.427 2.224 9.006 1.00 0.00 C ATOM 527 C GLU A 39 -1.380 1.288 8.410 1.00 0.00 C ATOM 528 O GLU A 39 -0.253 1.698 8.132 1.00 0.00 O ATOM 529 CB GLU A 39 -2.784 1.771 10.423 1.00 0.00 C ATOM 530 CG GLU A 39 -3.881 2.601 11.069 1.00 0.00 C ATOM 531 CD GLU A 39 -4.225 2.127 12.467 1.00 0.00 C ATOM 532 OE1 GLU A 39 -4.597 0.944 12.617 1.00 0.00 O ATOM 533 OE2 GLU A 39 -4.122 2.937 13.412 1.00 0.00 O ATOM 0 H GLU A 39 -4.500 2.246 8.690 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.009 3.230 9.048 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.099 0.728 10.393 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.891 1.817 11.046 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.566 3.644 11.110 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.775 2.563 10.446 1.00 0.00 H new ATOM 540 N GLU A 40 -1.760 0.029 8.217 1.00 0.00 N ATOM 541 CA GLU A 40 -0.853 -0.965 7.656 1.00 0.00 C ATOM 542 C GLU A 40 -0.124 -0.409 6.436 1.00 0.00 C ATOM 543 O GLU A 40 1.081 -0.604 6.278 1.00 0.00 O ATOM 544 CB GLU A 40 -1.623 -2.230 7.270 1.00 0.00 C ATOM 545 CG GLU A 40 -1.706 -3.256 8.388 1.00 0.00 C ATOM 546 CD GLU A 40 -2.625 -2.820 9.513 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.327 -1.791 10.156 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.641 -3.506 9.750 1.00 0.00 O ATOM 0 H GLU A 40 -2.689 -0.327 8.441 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.114 -1.216 8.417 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.633 -1.953 6.967 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.144 -2.687 6.404 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.060 -4.203 7.981 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.708 -3.434 8.788 1.00 0.00 H new ATOM 555 N ALA A 41 -0.864 0.284 5.577 1.00 0.00 N ATOM 556 CA ALA A 41 -0.288 0.870 4.372 1.00 0.00 C ATOM 557 C ALA A 41 0.789 1.892 4.719 1.00 0.00 C ATOM 558 O ALA A 41 1.833 1.954 4.069 1.00 0.00 O ATOM 559 CB ALA A 41 -1.377 1.513 3.526 1.00 0.00 C ATOM 0 H ALA A 41 -1.863 0.454 5.693 1.00 0.00 H new ATOM 0 HA ALA A 41 0.179 0.071 3.797 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.933 1.946 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.109 0.758 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.870 2.296 4.102 1.00 0.00 H new ATOM 565 N LEU A 42 0.528 2.693 5.747 1.00 0.00 N ATOM 566 CA LEU A 42 1.476 3.714 6.180 1.00 0.00 C ATOM 567 C LEU A 42 2.810 3.087 6.571 1.00 0.00 C ATOM 568 O LEU A 42 3.873 3.636 6.281 1.00 0.00 O ATOM 569 CB LEU A 42 0.903 4.500 7.361 1.00 0.00 C ATOM 570 CG LEU A 42 0.073 5.734 7.007 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.971 6.860 6.521 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.971 5.390 5.954 1.00 0.00 C ATOM 0 H LEU A 42 -0.331 2.655 6.295 1.00 0.00 H new ATOM 0 HA LEU A 42 1.646 4.395 5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.282 3.827 7.953 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.730 4.814 7.998 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.443 6.071 7.906 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.362 7.730 6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.680 7.124 7.306 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.515 6.534 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.553 6.280 5.714 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.474 5.028 5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.635 4.616 6.339 1.00 0.00 H new ATOM 584 N ALA A 43 2.748 1.934 7.228 1.00 0.00 N ATOM 585 CA ALA A 43 3.951 1.231 7.654 1.00 0.00 C ATOM 586 C ALA A 43 4.776 0.778 6.454 1.00 0.00 C ATOM 587 O ALA A 43 5.985 0.571 6.563 1.00 0.00 O ATOM 588 CB ALA A 43 3.585 0.039 8.526 1.00 0.00 C ATOM 0 H ALA A 43 1.876 1.467 7.477 1.00 0.00 H new ATOM 0 HA ALA A 43 4.558 1.922 8.239 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.493 -0.477 8.837 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.044 0.385 9.407 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.954 -0.646 7.959 1.00 0.00 H new ATOM 594 N TRP A 44 4.116 0.626 5.312 1.00 0.00 N ATOM 595 CA TRP A 44 4.789 0.196 4.092 1.00 0.00 C ATOM 596 C TRP A 44 5.229 1.397 3.261 1.00 0.00 C ATOM 597 O TRP A 44 6.191 1.316 2.497 1.00 0.00 O ATOM 598 CB TRP A 44 3.867 -0.701 3.265 1.00 0.00 C ATOM 599 CG TRP A 44 4.493 -1.183 1.991 1.00 0.00 C ATOM 600 CD1 TRP A 44 5.039 -2.413 1.761 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.638 -0.443 0.774 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.515 -2.483 0.474 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.281 -1.287 -0.153 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.286 0.849 0.376 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.579 -0.879 -1.450 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.583 1.254 -0.912 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.223 0.392 -1.812 1.00 0.00 C ATOM 0 H TRP A 44 3.116 0.794 5.205 1.00 0.00 H new ATOM 0 HA TRP A 44 5.676 -0.370 4.376 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.575 -1.562 3.866 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.955 -0.153 3.029 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.089 -3.213 2.484 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.969 -3.294 0.053 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.791 1.520 1.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.073 -1.541 -2.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.317 2.251 -1.230 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.440 0.738 -2.812 1.00 0.00 H new ATOM 618 N LEU A 45 4.520 2.509 3.416 1.00 0.00 N ATOM 619 CA LEU A 45 4.838 3.728 2.680 1.00 0.00 C ATOM 620 C LEU A 45 6.052 4.427 3.283 1.00 0.00 C ATOM 621 O LEU A 45 6.854 5.028 2.568 1.00 0.00 O ATOM 622 CB LEU A 45 3.637 4.676 2.680 1.00 0.00 C ATOM 623 CG LEU A 45 2.375 4.160 1.987 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.132 4.759 2.627 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.417 4.478 0.499 1.00 0.00 C ATOM 0 H LEU A 45 3.721 2.592 4.045 1.00 0.00 H new ATOM 0 HA LEU A 45 5.074 3.451 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.388 4.915 3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.935 5.608 2.201 1.00 0.00 H new ATOM 0 HG LEU A 45 2.334 3.077 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.244 4.381 2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.095 4.481 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.165 5.845 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.512 4.104 0.021 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.482 5.557 0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.288 4.001 0.049 1.00 0.00 H new ATOM 637 N HIS A 46 6.182 4.342 4.603 1.00 0.00 N ATOM 638 CA HIS A 46 7.301 4.965 5.302 1.00 0.00 C ATOM 639 C HIS A 46 8.616 4.281 4.941 1.00 0.00 C ATOM 640 O HIS A 46 9.685 4.884 5.029 1.00 0.00 O ATOM 641 CB HIS A 46 7.080 4.906 6.814 1.00 0.00 C ATOM 642 CG HIS A 46 6.288 6.059 7.349 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.844 7.290 7.625 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.974 6.163 7.658 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.907 8.102 8.082 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.763 7.442 8.111 1.00 0.00 N ATOM 0 H HIS A 46 5.527 3.848 5.210 1.00 0.00 H new ATOM 0 HA HIS A 46 7.357 6.008 4.990 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.567 3.977 7.062 1.00 0.00 H new ATOM 0 HB3 HIS A 46 8.048 4.878 7.314 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.230 5.385 7.565 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.052 9.130 8.381 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.868 7.821 8.420 1.00 0.00 H new