USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 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= -1.7 K(o=-2.6,f=-3.4) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.871 USER MOD Single : A 19 MET CE :methyl 161:sc= -0.0545 (180deg=-0.503) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -24:sc= 0.336 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 46 HIS : no HD1:sc= -0.116 X(o=-0.12,f=0.025) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.295 2.227 1.582 1.00 0.00 N ATOM 114 CA LEU A 12 -8.920 2.146 2.063 1.00 0.00 C ATOM 115 C LEU A 12 -8.098 3.329 1.563 1.00 0.00 C ATOM 116 O LEU A 12 -7.121 3.732 2.196 1.00 0.00 O ATOM 117 CB LEU A 12 -8.277 0.835 1.609 1.00 0.00 C ATOM 118 CG LEU A 12 -9.043 -0.443 1.952 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.580 -1.596 1.075 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.873 -0.789 3.424 1.00 0.00 C ATOM 0 HA LEU A 12 -8.940 2.176 3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.143 0.875 0.528 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.283 0.769 2.052 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.102 -0.270 1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.137 -2.497 1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.755 -1.350 0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.516 -1.769 1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.425 -1.701 3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.816 -0.941 3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.256 0.027 4.036 1.00 0.00 H new ATOM 132 N LEU A 13 -8.500 3.883 0.425 1.00 0.00 N ATOM 133 CA LEU A 13 -7.801 5.023 -0.160 1.00 0.00 C ATOM 134 C LEU A 13 -8.168 6.315 0.562 1.00 0.00 C ATOM 135 O LEU A 13 -7.366 7.246 0.633 1.00 0.00 O ATOM 136 CB LEU A 13 -8.136 5.143 -1.648 1.00 0.00 C ATOM 137 CG LEU A 13 -7.466 4.126 -2.572 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.973 4.401 -2.675 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.715 2.709 -2.076 1.00 0.00 C ATOM 0 H LEU A 13 -9.306 3.562 -0.111 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.729 4.858 -0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.216 5.053 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.861 6.143 -1.982 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.903 4.224 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.513 3.667 -3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.814 5.402 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.521 4.331 -1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.231 1.999 -2.746 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.306 2.598 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.787 2.514 -2.054 1.00 0.00 H new ATOM 151 N GLU A 14 -9.384 6.364 1.097 1.00 0.00 N ATOM 152 CA GLU A 14 -9.856 7.542 1.815 1.00 0.00 C ATOM 153 C GLU A 14 -8.762 8.101 2.721 1.00 0.00 C ATOM 154 O GLU A 14 -8.350 9.255 2.600 1.00 0.00 O ATOM 155 CB GLU A 14 -11.095 7.199 2.644 1.00 0.00 C ATOM 156 CG GLU A 14 -12.404 7.473 1.924 1.00 0.00 C ATOM 157 CD GLU A 14 -12.801 8.936 1.971 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.263 9.390 3.039 1.00 0.00 O ATOM 159 OE2 GLU A 14 -12.651 9.626 0.941 1.00 0.00 O ATOM 0 H GLU A 14 -10.060 5.602 1.047 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.119 8.303 1.080 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.056 6.146 2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.072 7.773 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.315 7.158 0.884 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.194 6.871 2.373 1.00 0.00 H new ATOM 166 N PRO A 15 -8.281 7.264 3.653 1.00 0.00 N ATOM 167 CA PRO A 15 -7.230 7.652 4.598 1.00 0.00 C ATOM 168 C PRO A 15 -5.877 7.830 3.919 1.00 0.00 C ATOM 169 O PRO A 15 -5.122 8.746 4.246 1.00 0.00 O ATOM 170 CB PRO A 15 -7.186 6.478 5.580 1.00 0.00 C ATOM 171 CG PRO A 15 -7.704 5.316 4.805 1.00 0.00 C ATOM 172 CD PRO A 15 -8.727 5.875 3.855 1.00 0.00 C ATOM 0 HA PRO A 15 -7.439 8.612 5.069 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.171 6.297 5.935 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.801 6.674 6.459 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.900 4.818 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.150 4.573 5.466 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.750 5.320 2.917 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.732 5.833 4.276 1.00 0.00 H new ATOM 180 N LEU A 16 -5.575 6.949 2.971 1.00 0.00 N ATOM 181 CA LEU A 16 -4.312 7.009 2.244 1.00 0.00 C ATOM 182 C LEU A 16 -4.304 8.176 1.262 1.00 0.00 C ATOM 183 O LEU A 16 -3.255 8.552 0.737 1.00 0.00 O ATOM 184 CB LEU A 16 -4.068 5.697 1.497 1.00 0.00 C ATOM 185 CG LEU A 16 -3.931 4.446 2.365 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.699 3.218 1.499 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.800 4.614 3.369 1.00 0.00 C ATOM 0 H LEU A 16 -6.188 6.184 2.688 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.511 7.162 2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.890 5.542 0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.160 5.804 0.903 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.861 4.306 2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.604 2.337 2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.542 3.087 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.785 3.348 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.717 3.714 3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.863 4.780 2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.008 5.469 4.012 1.00 0.00 H new ATOM 199 N LEU A 17 -5.478 8.747 1.020 1.00 0.00 N ATOM 200 CA LEU A 17 -5.607 9.874 0.103 1.00 0.00 C ATOM 201 C LEU A 17 -5.596 11.198 0.861 1.00 0.00 C ATOM 202 O LEU A 17 -4.898 12.137 0.480 1.00 0.00 O ATOM 203 CB LEU A 17 -6.896 9.750 -0.711 1.00 0.00 C ATOM 204 CG LEU A 17 -6.903 8.672 -1.797 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.305 8.488 -2.356 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.926 9.028 -2.907 1.00 0.00 C ATOM 0 H LEU A 17 -6.355 8.448 1.446 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.754 9.858 -0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.718 9.551 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.099 10.712 -1.181 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.586 7.730 -1.350 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.291 7.718 -3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.980 8.187 -1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.651 9.427 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.944 8.251 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.213 9.981 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.920 9.108 -2.495 1.00 0.00 H new ATOM 218 N ALA A 18 -6.373 11.263 1.937 1.00 0.00 N ATOM 219 CA ALA A 18 -6.450 12.470 2.751 1.00 0.00 C ATOM 220 C ALA A 18 -5.104 12.783 3.397 1.00 0.00 C ATOM 221 O ALA A 18 -4.852 13.914 3.811 1.00 0.00 O ATOM 222 CB ALA A 18 -7.526 12.320 3.816 1.00 0.00 C ATOM 0 H ALA A 18 -6.958 10.494 2.265 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.713 13.303 2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.573 13.228 4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.491 12.151 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.287 11.472 4.458 1.00 0.00 H new ATOM 228 N MET A 19 -4.243 11.774 3.479 1.00 0.00 N ATOM 229 CA MET A 19 -2.922 11.943 4.074 1.00 0.00 C ATOM 230 C MET A 19 -1.984 12.671 3.116 1.00 0.00 C ATOM 231 O MET A 19 -1.016 13.301 3.540 1.00 0.00 O ATOM 232 CB MET A 19 -2.331 10.584 4.451 1.00 0.00 C ATOM 233 CG MET A 19 -3.021 9.929 5.636 1.00 0.00 C ATOM 234 SD MET A 19 -2.284 10.396 7.214 1.00 0.00 S ATOM 235 CE MET A 19 -2.025 8.787 7.957 1.00 0.00 C ATOM 0 H MET A 19 -4.436 10.831 3.141 1.00 0.00 H new ATOM 0 HA MET A 19 -3.031 12.546 4.976 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.395 9.918 3.590 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.273 10.708 4.680 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.075 10.206 5.636 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.976 8.846 5.525 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.291 8.870 8.758 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.966 8.419 8.364 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.660 8.092 7.201 1.00 0.00 H new ATOM 245 N GLY A 20 -2.278 12.579 1.823 1.00 0.00 N ATOM 246 CA GLY A 20 -1.450 13.233 0.826 1.00 0.00 C ATOM 247 C GLY A 20 -0.991 12.282 -0.262 1.00 0.00 C ATOM 248 O GLY A 20 -0.715 12.700 -1.386 1.00 0.00 O ATOM 0 H GLY A 20 -3.074 12.064 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.009 14.053 0.375 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.579 13.671 1.313 1.00 0.00 H new ATOM 252 N PHE A 21 -0.908 10.999 0.073 1.00 0.00 N ATOM 253 CA PHE A 21 -0.477 9.986 -0.883 1.00 0.00 C ATOM 254 C PHE A 21 -1.499 9.826 -2.004 1.00 0.00 C ATOM 255 O PHE A 21 -2.710 9.857 -1.784 1.00 0.00 O ATOM 256 CB PHE A 21 -0.265 8.645 -0.176 1.00 0.00 C ATOM 257 CG PHE A 21 0.412 8.771 1.158 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.794 8.838 1.246 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.332 8.823 2.326 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.419 8.954 2.473 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.288 8.939 3.556 1.00 0.00 C ATOM 262 CZ PHE A 21 1.665 9.005 3.629 1.00 0.00 C ATOM 0 H PHE A 21 -1.133 10.636 0.999 1.00 0.00 H new ATOM 0 HA PHE A 21 0.467 10.313 -1.320 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.231 8.159 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.331 7.996 -0.817 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.389 8.799 0.345 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.410 8.772 2.275 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.496 9.005 2.528 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.304 8.978 4.459 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.152 9.096 4.589 1.00 0.00 H new ATOM 272 N PRO A 22 -1.001 9.651 -3.238 1.00 0.00 N ATOM 273 CA PRO A 22 -1.853 9.483 -4.419 1.00 0.00 C ATOM 274 C PRO A 22 -2.586 8.147 -4.419 1.00 0.00 C ATOM 275 O PRO A 22 -2.678 7.477 -3.391 1.00 0.00 O ATOM 276 CB PRO A 22 -0.861 9.550 -5.583 1.00 0.00 C ATOM 277 CG PRO A 22 0.440 9.121 -4.998 1.00 0.00 C ATOM 278 CD PRO A 22 0.432 9.603 -3.573 1.00 0.00 C ATOM 0 HA PRO A 22 -2.639 10.237 -4.467 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.164 8.894 -6.399 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.798 10.559 -5.992 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.550 8.037 -5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.276 9.549 -5.550 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.976 8.924 -2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.900 10.583 -3.477 1.00 0.00 H new ATOM 286 N VAL A 23 -3.107 7.763 -5.581 1.00 0.00 N ATOM 287 CA VAL A 23 -3.831 6.505 -5.715 1.00 0.00 C ATOM 288 C VAL A 23 -2.878 5.350 -6.002 1.00 0.00 C ATOM 289 O VAL A 23 -2.829 4.371 -5.257 1.00 0.00 O ATOM 290 CB VAL A 23 -4.882 6.580 -6.839 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.336 5.184 -7.240 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.066 7.430 -6.404 1.00 0.00 C ATOM 0 H VAL A 23 -3.041 8.305 -6.442 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.336 6.328 -4.766 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.425 7.051 -7.709 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.078 5.257 -8.035 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.480 4.611 -7.595 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.776 4.683 -6.378 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.799 7.472 -7.210 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.525 6.989 -5.519 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.724 8.438 -6.171 1.00 0.00 H new ATOM 302 N HIS A 24 -2.120 5.471 -7.088 1.00 0.00 N ATOM 303 CA HIS A 24 -1.166 4.437 -7.473 1.00 0.00 C ATOM 304 C HIS A 24 -0.282 4.046 -6.293 1.00 0.00 C ATOM 305 O HIS A 24 0.103 2.885 -6.149 1.00 0.00 O ATOM 306 CB HIS A 24 -0.300 4.921 -8.636 1.00 0.00 C ATOM 307 CG HIS A 24 -0.051 6.398 -8.623 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.402 7.229 -9.666 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.516 7.192 -7.686 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.060 8.471 -9.371 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.499 8.476 -8.174 1.00 0.00 N ATOM 0 H HIS A 24 -2.148 6.274 -7.716 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.728 3.558 -7.789 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.657 4.399 -8.608 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.783 4.650 -9.575 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.909 6.875 -6.731 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.212 9.335 -10.001 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.859 9.299 -7.691 1.00 0.00 H new ATOM 320 N THR A 25 0.036 5.023 -5.449 1.00 0.00 N ATOM 321 CA THR A 25 0.876 4.781 -4.283 1.00 0.00 C ATOM 322 C THR A 25 0.099 4.066 -3.184 1.00 0.00 C ATOM 323 O THR A 25 0.495 2.995 -2.727 1.00 0.00 O ATOM 324 CB THR A 25 1.446 6.097 -3.719 1.00 0.00 C ATOM 325 OG1 THR A 25 2.302 6.714 -4.687 1.00 0.00 O ATOM 326 CG2 THR A 25 2.223 5.844 -2.436 1.00 0.00 C ATOM 0 H THR A 25 -0.276 5.989 -5.551 1.00 0.00 H new ATOM 0 HA THR A 25 1.700 4.148 -4.613 1.00 0.00 H new ATOM 0 HB THR A 25 0.612 6.762 -3.495 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.659 7.551 -4.322 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.616 6.787 -2.057 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.562 5.401 -1.692 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.049 5.163 -2.639 1.00 0.00 H new ATOM 334 N ALA A 26 -1.011 4.665 -2.764 1.00 0.00 N ATOM 335 CA ALA A 26 -1.846 4.083 -1.721 1.00 0.00 C ATOM 336 C ALA A 26 -2.208 2.639 -2.049 1.00 0.00 C ATOM 337 O ALA A 26 -2.305 1.794 -1.158 1.00 0.00 O ATOM 338 CB ALA A 26 -3.105 4.915 -1.528 1.00 0.00 C ATOM 0 H ALA A 26 -1.352 5.553 -3.131 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.277 4.084 -0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.720 4.469 -0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.830 5.929 -1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.669 4.944 -2.460 1.00 0.00 H new ATOM 344 N LEU A 27 -2.409 2.362 -3.333 1.00 0.00 N ATOM 345 CA LEU A 27 -2.762 1.019 -3.780 1.00 0.00 C ATOM 346 C LEU A 27 -1.605 0.050 -3.558 1.00 0.00 C ATOM 347 O LEU A 27 -1.795 -1.057 -3.054 1.00 0.00 O ATOM 348 CB LEU A 27 -3.150 1.037 -5.259 1.00 0.00 C ATOM 349 CG LEU A 27 -4.375 1.877 -5.621 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.278 2.373 -7.055 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.652 1.074 -5.417 1.00 0.00 C ATOM 0 H LEU A 27 -2.334 3.050 -4.083 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.615 0.680 -3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.299 1.405 -5.833 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.330 0.011 -5.579 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.405 2.743 -4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.159 2.969 -7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.384 2.986 -7.168 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.222 1.520 -7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.514 1.688 -5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.630 0.188 -6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.728 0.770 -4.373 1.00 0.00 H new ATOM 363 N LYS A 28 -0.404 0.474 -3.936 1.00 0.00 N ATOM 364 CA LYS A 28 0.786 -0.353 -3.776 1.00 0.00 C ATOM 365 C LYS A 28 0.974 -0.760 -2.318 1.00 0.00 C ATOM 366 O LYS A 28 1.160 -1.937 -2.012 1.00 0.00 O ATOM 367 CB LYS A 28 2.025 0.397 -4.271 1.00 0.00 C ATOM 368 CG LYS A 28 2.330 0.165 -5.741 1.00 0.00 C ATOM 369 CD LYS A 28 3.460 1.058 -6.224 1.00 0.00 C ATOM 370 CE LYS A 28 2.935 2.383 -6.755 1.00 0.00 C ATOM 371 NZ LYS A 28 4.037 3.273 -7.215 1.00 0.00 N ATOM 0 H LYS A 28 -0.229 1.387 -4.356 1.00 0.00 H new ATOM 0 HA LYS A 28 0.653 -1.255 -4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.885 1.465 -4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.886 0.091 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.599 -0.880 -5.897 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.435 0.356 -6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.155 1.243 -5.405 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.020 0.547 -7.007 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.250 2.197 -7.582 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.364 2.886 -5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.638 4.165 -7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.677 3.472 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.567 2.804 -7.977 1.00 0.00 H new ATOM 385 N ALA A 29 0.922 0.221 -1.423 1.00 0.00 N ATOM 386 CA ALA A 29 1.083 -0.036 0.002 1.00 0.00 C ATOM 387 C ALA A 29 -0.007 -0.968 0.519 1.00 0.00 C ATOM 388 O ALA A 29 0.255 -1.857 1.330 1.00 0.00 O ATOM 389 CB ALA A 29 1.073 1.273 0.779 1.00 0.00 C ATOM 0 H ALA A 29 0.770 1.201 -1.660 1.00 0.00 H new ATOM 0 HA ALA A 29 2.045 -0.527 0.151 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.194 1.066 1.842 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.892 1.905 0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.125 1.786 0.615 1.00 0.00 H new ATOM 395 N LEU A 30 -1.230 -0.761 0.044 1.00 0.00 N ATOM 396 CA LEU A 30 -2.362 -1.583 0.458 1.00 0.00 C ATOM 397 C LEU A 30 -2.159 -3.037 0.044 1.00 0.00 C ATOM 398 O LEU A 30 -2.144 -3.936 0.884 1.00 0.00 O ATOM 399 CB LEU A 30 -3.658 -1.044 -0.149 1.00 0.00 C ATOM 400 CG LEU A 30 -4.274 0.168 0.552 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.339 0.807 -0.326 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.860 -0.234 1.897 1.00 0.00 C ATOM 0 H LEU A 30 -1.463 -0.031 -0.629 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.432 -1.540 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.466 -0.779 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.394 -1.848 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.487 0.902 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.766 1.668 0.189 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.890 1.132 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.125 0.080 -0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.294 0.641 2.381 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.634 -0.986 1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.073 -0.645 2.529 1.00 0.00 H new ATOM 414 N ALA A 31 -2.001 -3.260 -1.257 1.00 0.00 N ATOM 415 CA ALA A 31 -1.794 -4.604 -1.782 1.00 0.00 C ATOM 416 C ALA A 31 -0.600 -5.277 -1.114 1.00 0.00 C ATOM 417 O ALA A 31 -0.570 -6.497 -0.960 1.00 0.00 O ATOM 418 CB ALA A 31 -1.601 -4.557 -3.290 1.00 0.00 C ATOM 0 H ALA A 31 -2.012 -2.527 -1.966 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.682 -5.195 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.447 -5.567 -3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.486 -4.125 -3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.731 -3.945 -3.527 1.00 0.00 H new ATOM 424 N ALA A 32 0.382 -4.473 -0.720 1.00 0.00 N ATOM 425 CA ALA A 32 1.578 -4.991 -0.067 1.00 0.00 C ATOM 426 C ALA A 32 1.251 -5.552 1.313 1.00 0.00 C ATOM 427 O ALA A 32 1.580 -6.697 1.624 1.00 0.00 O ATOM 428 CB ALA A 32 2.635 -3.902 0.040 1.00 0.00 C ATOM 0 H ALA A 32 0.373 -3.460 -0.842 1.00 0.00 H new ATOM 0 HA ALA A 32 1.971 -5.804 -0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.522 -4.303 0.530 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.898 -3.551 -0.958 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.243 -3.070 0.625 1.00 0.00 H new ATOM 434 N THR A 33 0.601 -4.737 2.139 1.00 0.00 N ATOM 435 CA THR A 33 0.232 -5.151 3.487 1.00 0.00 C ATOM 436 C THR A 33 -0.870 -6.205 3.455 1.00 0.00 C ATOM 437 O THR A 33 -1.028 -6.979 4.398 1.00 0.00 O ATOM 438 CB THR A 33 -0.243 -3.954 4.332 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.479 -3.449 3.816 1.00 0.00 O ATOM 440 CG2 THR A 33 0.801 -2.847 4.335 1.00 0.00 C ATOM 0 H THR A 33 0.320 -3.787 1.898 1.00 0.00 H new ATOM 0 HA THR A 33 1.126 -5.576 3.943 1.00 0.00 H new ATOM 0 HB THR A 33 -0.391 -4.296 5.356 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.562 -3.692 2.870 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.444 -2.012 4.938 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.732 -3.226 4.756 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.975 -2.509 3.314 1.00 0.00 H new ATOM 448 N GLY A 34 -1.629 -6.229 2.364 1.00 0.00 N ATOM 449 CA GLY A 34 -2.706 -7.192 2.231 1.00 0.00 C ATOM 450 C GLY A 34 -4.057 -6.603 2.584 1.00 0.00 C ATOM 451 O GLY A 34 -4.857 -7.237 3.273 1.00 0.00 O ATOM 0 H GLY A 34 -1.517 -5.599 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.732 -7.564 1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.506 -8.047 2.876 1.00 0.00 H new ATOM 455 N ARG A 35 -4.313 -5.388 2.111 1.00 0.00 N ATOM 456 CA ARG A 35 -5.576 -4.713 2.383 1.00 0.00 C ATOM 457 C ARG A 35 -6.040 -4.981 3.812 1.00 0.00 C ATOM 458 O ARG A 35 -7.209 -5.284 4.051 1.00 0.00 O ATOM 459 CB ARG A 35 -6.648 -5.172 1.393 1.00 0.00 C ATOM 460 CG ARG A 35 -6.274 -4.940 -0.061 1.00 0.00 C ATOM 461 CD ARG A 35 -7.379 -5.397 -1.001 1.00 0.00 C ATOM 462 NE ARG A 35 -8.536 -4.508 -0.957 1.00 0.00 N ATOM 463 CZ ARG A 35 -8.567 -3.311 -1.533 1.00 0.00 C ATOM 464 NH1 ARG A 35 -7.508 -2.863 -2.194 1.00 0.00 N ATOM 465 NH2 ARG A 35 -9.658 -2.561 -1.449 1.00 0.00 N ATOM 0 H ARG A 35 -3.663 -4.851 1.538 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.418 -3.641 2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.840 -6.234 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.578 -4.646 1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.073 -3.881 -0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.354 -5.477 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.994 -5.440 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.688 -6.408 -0.734 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.367 -4.823 -0.456 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.668 -3.438 -2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.534 -1.944 -2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.474 -2.903 -0.942 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.681 -1.642 -1.892 1.00 0.00 H new ATOM 479 N LYS A 36 -5.115 -4.870 4.759 1.00 0.00 N ATOM 480 CA LYS A 36 -5.427 -5.099 6.165 1.00 0.00 C ATOM 481 C LYS A 36 -6.102 -3.877 6.779 1.00 0.00 C ATOM 482 O LYS A 36 -7.267 -3.932 7.176 1.00 0.00 O ATOM 483 CB LYS A 36 -4.153 -5.436 6.943 1.00 0.00 C ATOM 484 CG LYS A 36 -3.568 -6.794 6.595 1.00 0.00 C ATOM 485 CD LYS A 36 -4.340 -7.921 7.261 1.00 0.00 C ATOM 486 CE LYS A 36 -4.000 -8.030 8.740 1.00 0.00 C ATOM 487 NZ LYS A 36 -4.765 -9.121 9.405 1.00 0.00 N ATOM 0 H LYS A 36 -4.142 -4.623 4.578 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.116 -5.941 6.226 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.405 -4.667 6.749 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.371 -5.407 8.011 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.582 -6.931 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.524 -6.832 6.907 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.410 -7.750 7.144 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.112 -8.864 6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.932 -8.213 8.855 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.216 -7.082 9.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.506 -9.163 10.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.784 -8.933 9.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.540 -10.029 8.951 1.00 0.00 H new ATOM 501 N THR A 37 -5.364 -2.774 6.854 1.00 0.00 N ATOM 502 CA THR A 37 -5.891 -1.539 7.420 1.00 0.00 C ATOM 503 C THR A 37 -5.201 -0.320 6.818 1.00 0.00 C ATOM 504 O THR A 37 -4.098 -0.421 6.282 1.00 0.00 O ATOM 505 CB THR A 37 -5.725 -1.505 8.951 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.199 -0.257 9.468 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.267 -1.701 9.341 1.00 0.00 C ATOM 0 H THR A 37 -4.399 -2.711 6.530 1.00 0.00 H new ATOM 0 HA THR A 37 -6.953 -1.509 7.177 1.00 0.00 H new ATOM 0 HB THR A 37 -6.311 -2.319 9.376 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.091 -0.244 10.442 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.174 -1.673 10.427 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.918 -2.665 8.971 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.663 -0.905 8.905 1.00 0.00 H new ATOM 515 N ALA A 38 -5.858 0.832 6.911 1.00 0.00 N ATOM 516 CA ALA A 38 -5.305 2.071 6.378 1.00 0.00 C ATOM 517 C ALA A 38 -3.905 2.328 6.925 1.00 0.00 C ATOM 518 O ALA A 38 -3.004 2.725 6.186 1.00 0.00 O ATOM 519 CB ALA A 38 -6.223 3.240 6.701 1.00 0.00 C ATOM 0 H ALA A 38 -6.773 0.933 7.350 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.230 1.970 5.295 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.798 4.159 6.297 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.203 3.067 6.256 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.327 3.333 7.782 1.00 0.00 H new ATOM 525 N GLU A 39 -3.731 2.099 8.223 1.00 0.00 N ATOM 526 CA GLU A 39 -2.440 2.308 8.867 1.00 0.00 C ATOM 527 C GLU A 39 -1.365 1.432 8.230 1.00 0.00 C ATOM 528 O GLU A 39 -0.312 1.922 7.823 1.00 0.00 O ATOM 529 CB GLU A 39 -2.537 2.006 10.364 1.00 0.00 C ATOM 530 CG GLU A 39 -1.210 2.116 11.095 1.00 0.00 C ATOM 531 CD GLU A 39 -0.956 3.509 11.637 1.00 0.00 C ATOM 532 OE1 GLU A 39 -1.937 4.200 11.981 1.00 0.00 O ATOM 533 OE2 GLU A 39 0.225 3.908 11.716 1.00 0.00 O ATOM 0 H GLU A 39 -4.467 1.769 8.848 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.161 3.353 8.731 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.251 2.693 10.819 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.933 1.000 10.498 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.192 1.401 11.918 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.402 1.841 10.417 1.00 0.00 H new ATOM 540 N GLU A 40 -1.640 0.134 8.146 1.00 0.00 N ATOM 541 CA GLU A 40 -0.696 -0.810 7.560 1.00 0.00 C ATOM 542 C GLU A 40 0.002 -0.199 6.348 1.00 0.00 C ATOM 543 O GLU A 40 1.217 -0.318 6.192 1.00 0.00 O ATOM 544 CB GLU A 40 -1.415 -2.097 7.153 1.00 0.00 C ATOM 545 CG GLU A 40 -1.450 -3.148 8.250 1.00 0.00 C ATOM 546 CD GLU A 40 -0.257 -4.082 8.202 1.00 0.00 C ATOM 547 OE1 GLU A 40 0.885 -3.583 8.124 1.00 0.00 O ATOM 548 OE2 GLU A 40 -0.465 -5.312 8.244 1.00 0.00 O ATOM 0 H GLU A 40 -2.508 -0.287 8.476 1.00 0.00 H new ATOM 0 HA GLU A 40 0.058 -1.045 8.311 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.437 -1.855 6.860 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.923 -2.516 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.480 -2.653 9.221 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.367 -3.731 8.160 1.00 0.00 H new ATOM 555 N ALA A 41 -0.776 0.455 5.492 1.00 0.00 N ATOM 556 CA ALA A 41 -0.234 1.086 4.295 1.00 0.00 C ATOM 557 C ALA A 41 0.844 2.104 4.651 1.00 0.00 C ATOM 558 O ALA A 41 1.874 2.193 3.981 1.00 0.00 O ATOM 559 CB ALA A 41 -1.347 1.750 3.498 1.00 0.00 C ATOM 0 H ALA A 41 -1.784 0.562 5.605 1.00 0.00 H new ATOM 0 HA ALA A 41 0.224 0.310 3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.928 2.217 2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.081 1.000 3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.831 2.509 4.112 1.00 0.00 H new ATOM 565 N LEU A 42 0.601 2.870 5.708 1.00 0.00 N ATOM 566 CA LEU A 42 1.552 3.883 6.153 1.00 0.00 C ATOM 567 C LEU A 42 2.870 3.244 6.577 1.00 0.00 C ATOM 568 O LEU A 42 3.943 3.804 6.354 1.00 0.00 O ATOM 569 CB LEU A 42 0.964 4.687 7.315 1.00 0.00 C ATOM 570 CG LEU A 42 0.153 5.925 6.933 1.00 0.00 C ATOM 571 CD1 LEU A 42 1.075 7.054 6.498 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.841 5.592 5.830 1.00 0.00 C ATOM 0 H LEU A 42 -0.246 2.809 6.273 1.00 0.00 H new ATOM 0 HA LEU A 42 1.748 4.554 5.317 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.326 4.026 7.901 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.782 4.999 7.965 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.404 6.255 7.810 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.480 7.927 6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.747 7.311 7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.660 6.734 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.410 6.485 5.571 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.303 5.236 4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.523 4.816 6.177 1.00 0.00 H new ATOM 584 N ALA A 43 2.782 2.067 7.188 1.00 0.00 N ATOM 585 CA ALA A 43 3.968 1.350 7.639 1.00 0.00 C ATOM 586 C ALA A 43 4.778 0.830 6.456 1.00 0.00 C ATOM 587 O ALA A 43 5.988 0.632 6.560 1.00 0.00 O ATOM 588 CB ALA A 43 3.573 0.202 8.556 1.00 0.00 C ATOM 0 H ALA A 43 1.902 1.590 7.382 1.00 0.00 H new ATOM 0 HA ALA A 43 4.594 2.047 8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.468 -0.325 8.886 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.043 0.595 9.424 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.924 -0.488 8.017 1.00 0.00 H new ATOM 594 N TRP A 44 4.102 0.609 5.334 1.00 0.00 N ATOM 595 CA TRP A 44 4.760 0.111 4.131 1.00 0.00 C ATOM 596 C TRP A 44 5.316 1.261 3.299 1.00 0.00 C ATOM 597 O TRP A 44 6.315 1.105 2.596 1.00 0.00 O ATOM 598 CB TRP A 44 3.781 -0.714 3.294 1.00 0.00 C ATOM 599 CG TRP A 44 4.375 -1.224 2.016 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.920 -2.458 1.801 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.487 -0.512 0.779 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.363 -2.556 0.504 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.108 -1.376 -0.144 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.120 0.770 0.361 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.371 -0.997 -1.458 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.382 1.145 -0.943 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.001 0.264 -1.840 1.00 0.00 C ATOM 0 H TRP A 44 3.099 0.767 5.232 1.00 0.00 H new ATOM 0 HA TRP A 44 5.590 -0.525 4.438 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.431 -1.559 3.886 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.908 -0.104 3.062 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.992 -3.241 2.541 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.809 -3.375 0.091 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.640 1.455 1.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.850 -1.674 -2.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.105 2.134 -1.277 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.190 0.587 -2.853 1.00 0.00 H new ATOM 618 N LEU A 45 4.665 2.415 3.383 1.00 0.00 N ATOM 619 CA LEU A 45 5.095 3.593 2.637 1.00 0.00 C ATOM 620 C LEU A 45 6.298 4.251 3.305 1.00 0.00 C ATOM 621 O LEU A 45 7.209 4.734 2.630 1.00 0.00 O ATOM 622 CB LEU A 45 3.947 4.597 2.525 1.00 0.00 C ATOM 623 CG LEU A 45 2.808 4.212 1.580 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.578 5.065 1.851 1.00 0.00 C ATOM 625 CD2 LEU A 45 3.248 4.352 0.130 1.00 0.00 C ATOM 0 H LEU A 45 3.837 2.561 3.960 1.00 0.00 H new ATOM 0 HA LEU A 45 5.388 3.273 1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.530 4.754 3.520 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.357 5.552 2.197 1.00 0.00 H new ATOM 0 HG LEU A 45 2.548 3.169 1.761 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.778 4.777 1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.250 4.914 2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.823 6.116 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.425 4.074 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.535 5.385 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.099 3.697 -0.057 1.00 0.00 H new ATOM 637 N HIS A 46 6.297 4.264 4.634 1.00 0.00 N ATOM 638 CA HIS A 46 7.390 4.860 5.393 1.00 0.00 C ATOM 639 C HIS A 46 8.657 4.018 5.275 1.00 0.00 C ATOM 640 O HIS A 46 9.736 4.441 5.688 1.00 0.00 O ATOM 641 CB HIS A 46 6.997 5.007 6.864 1.00 0.00 C ATOM 642 CG HIS A 46 6.288 6.290 7.169 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.937 7.502 7.278 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.977 6.547 7.387 1.00 0.00 C ATOM 645 CE1 HIS A 46 6.057 8.448 7.552 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.859 7.894 7.623 1.00 0.00 N ATOM 0 H HIS A 46 5.552 3.869 5.207 1.00 0.00 H new ATOM 0 HA HIS A 46 7.591 5.847 4.978 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.356 4.171 7.146 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.894 4.942 7.480 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.173 5.826 7.377 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.278 9.495 7.694 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.988 8.387 7.821 1.00 0.00 H new