USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 11 LYS NZ :NH3+ -171:sc=-0.00448 (180deg=-0.0944) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 17 THR OG1 : rot -16:sc= 0.606 USER MOD Single : A 19 MET CE :methyl -164:sc= -5.36! (180deg=-6.6!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.873 USER MOD Single : A 28 GLN : amide:sc= -0.235 X(o=-0.24,f=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -2.58! C(o=-2.6!,f=-2.2!) USER MOD Single : A 35 ASN : amide:sc= -0.359 X(o=-0.36,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.48 K(o=-2.5,f=-5.6!) USER MOD Single : A 42 ASN : amide:sc= -8.37! K(o=-8.4!,f=-2.7) USER MOD Single : A 46 THR OG1 : rot -4:sc= 0.445 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 12.258 3.820 5.907 1.00 0.00 N ATOM 67 CA VAL A 8 11.497 3.404 4.735 1.00 0.00 C ATOM 68 C VAL A 8 12.188 3.838 3.447 1.00 0.00 C ATOM 69 O VAL A 8 12.942 4.811 3.433 1.00 0.00 O ATOM 70 CB VAL A 8 10.069 3.982 4.759 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.109 5.497 4.896 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.307 3.571 3.508 1.00 0.00 C ATOM 0 HA VAL A 8 11.441 2.316 4.764 1.00 0.00 H new ATOM 0 HB VAL A 8 9.545 3.576 5.625 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.092 5.888 4.911 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.615 5.765 5.824 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.649 5.925 4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.300 3.988 3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.826 3.946 2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.248 2.484 3.459 1.00 0.00 H new ATOM 82 N ASP A 9 11.924 3.111 2.367 1.00 0.00 N ATOM 83 CA ASP A 9 12.520 3.422 1.073 1.00 0.00 C ATOM 84 C ASP A 9 11.634 4.380 0.283 1.00 0.00 C ATOM 85 O ASP A 9 10.649 3.968 -0.329 1.00 0.00 O ATOM 86 CB ASP A 9 12.746 2.139 0.271 1.00 0.00 C ATOM 87 CG ASP A 9 13.524 2.385 -1.007 1.00 0.00 C ATOM 88 OD1 ASP A 9 12.940 2.947 -1.958 1.00 0.00 O ATOM 89 OD2 ASP A 9 14.716 2.017 -1.057 1.00 0.00 O ATOM 0 H ASP A 9 11.302 2.303 2.362 1.00 0.00 H new ATOM 0 HA ASP A 9 13.481 3.906 1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.284 1.419 0.887 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.782 1.692 0.026 1.00 0.00 H new ATOM 94 N GLU A 10 11.991 5.661 0.303 1.00 0.00 N ATOM 95 CA GLU A 10 11.227 6.678 -0.409 1.00 0.00 C ATOM 96 C GLU A 10 10.908 6.222 -1.830 1.00 0.00 C ATOM 97 O GLU A 10 9.750 6.218 -2.249 1.00 0.00 O ATOM 98 CB GLU A 10 12.002 7.997 -0.447 1.00 0.00 C ATOM 99 CG GLU A 10 11.678 8.925 0.712 1.00 0.00 C ATOM 100 CD GLU A 10 12.283 10.305 0.539 1.00 0.00 C ATOM 101 OE1 GLU A 10 13.454 10.493 0.928 1.00 0.00 O ATOM 102 OE2 GLU A 10 11.583 11.197 0.015 1.00 0.00 O ATOM 0 H GLU A 10 12.804 6.018 0.804 1.00 0.00 H new ATOM 0 HA GLU A 10 10.289 6.832 0.125 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.070 7.782 -0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.785 8.510 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.596 9.016 0.809 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.045 8.485 1.639 1.00 0.00 H new ATOM 109 N LYS A 11 11.944 5.839 -2.569 1.00 0.00 N ATOM 110 CA LYS A 11 11.777 5.380 -3.943 1.00 0.00 C ATOM 111 C LYS A 11 10.620 4.392 -4.050 1.00 0.00 C ATOM 112 O LYS A 11 9.799 4.479 -4.962 1.00 0.00 O ATOM 113 CB LYS A 11 13.067 4.728 -4.445 1.00 0.00 C ATOM 114 CG LYS A 11 14.034 5.708 -5.085 1.00 0.00 C ATOM 115 CD LYS A 11 15.137 4.989 -5.843 1.00 0.00 C ATOM 116 CE LYS A 11 16.164 5.966 -6.394 1.00 0.00 C ATOM 117 NZ LYS A 11 15.561 6.909 -7.376 1.00 0.00 N ATOM 0 H LYS A 11 12.909 5.837 -2.239 1.00 0.00 H new ATOM 0 HA LYS A 11 11.550 6.247 -4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.563 4.234 -3.610 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.815 3.954 -5.169 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.491 6.364 -5.766 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.474 6.342 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.630 4.277 -5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.703 4.416 -6.662 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.606 6.530 -5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.972 5.412 -6.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.314 7.455 -7.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.031 6.373 -8.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.916 7.559 -6.882 1.00 0.00 H new ATOM 131 N ALA A 12 10.561 3.453 -3.111 1.00 0.00 N ATOM 132 CA ALA A 12 9.503 2.451 -3.098 1.00 0.00 C ATOM 133 C ALA A 12 8.189 3.045 -2.600 1.00 0.00 C ATOM 134 O ALA A 12 7.110 2.645 -3.036 1.00 0.00 O ATOM 135 CB ALA A 12 9.909 1.266 -2.234 1.00 0.00 C ATOM 0 H ALA A 12 11.234 3.366 -2.349 1.00 0.00 H new ATOM 0 HA ALA A 12 9.351 2.106 -4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.109 0.525 -2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.818 0.818 -2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 12 10.091 1.605 -1.214 1.00 0.00 H new ATOM 141 N LEU A 13 8.289 4.002 -1.683 1.00 0.00 N ATOM 142 CA LEU A 13 7.108 4.652 -1.125 1.00 0.00 C ATOM 143 C LEU A 13 6.319 5.375 -2.212 1.00 0.00 C ATOM 144 O LEU A 13 5.167 5.038 -2.486 1.00 0.00 O ATOM 145 CB LEU A 13 7.515 5.640 -0.031 1.00 0.00 C ATOM 146 CG LEU A 13 6.449 6.654 0.388 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.603 6.100 1.524 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.096 7.970 0.795 1.00 0.00 C ATOM 0 H LEU A 13 9.175 4.344 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 13 6.470 3.882 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.814 5.073 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.394 6.187 -0.372 1.00 0.00 H new ATOM 0 HG LEU A 13 5.797 6.841 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.850 6.835 1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.111 5.184 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.241 5.884 2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.323 8.680 1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.771 7.799 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.658 8.375 -0.047 1.00 0.00 H new ATOM 160 N LYS A 14 6.947 6.369 -2.829 1.00 0.00 N ATOM 161 CA LYS A 14 6.307 7.138 -3.889 1.00 0.00 C ATOM 162 C LYS A 14 5.652 6.215 -4.912 1.00 0.00 C ATOM 163 O LYS A 14 4.477 6.374 -5.245 1.00 0.00 O ATOM 164 CB LYS A 14 7.330 8.041 -4.583 1.00 0.00 C ATOM 165 CG LYS A 14 6.702 9.152 -5.405 1.00 0.00 C ATOM 166 CD LYS A 14 7.642 10.337 -5.551 1.00 0.00 C ATOM 167 CE LYS A 14 7.391 11.092 -6.848 1.00 0.00 C ATOM 168 NZ LYS A 14 6.196 11.975 -6.753 1.00 0.00 N ATOM 0 H LYS A 14 7.900 6.661 -2.613 1.00 0.00 H new ATOM 0 HA LYS A 14 5.533 7.758 -3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.983 8.482 -3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.959 7.431 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.439 8.771 -6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.776 9.477 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.512 11.012 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.675 9.989 -5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.267 11.692 -7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.253 10.380 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.059 12.472 -7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.355 11.400 -6.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.338 12.671 -5.993 1.00 0.00 H new ATOM 182 N HIS A 15 6.419 5.249 -5.407 1.00 0.00 N ATOM 183 CA HIS A 15 5.912 4.298 -6.391 1.00 0.00 C ATOM 184 C HIS A 15 4.518 3.812 -6.007 1.00 0.00 C ATOM 185 O HIS A 15 3.659 3.621 -6.868 1.00 0.00 O ATOM 186 CB HIS A 15 6.863 3.108 -6.518 1.00 0.00 C ATOM 187 CG HIS A 15 6.597 2.254 -7.719 1.00 0.00 C ATOM 188 ND1 HIS A 15 7.112 2.530 -8.968 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.864 1.124 -7.857 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.707 1.607 -9.822 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.949 0.742 -9.173 1.00 0.00 N ATOM 0 H HIS A 15 7.394 5.104 -5.143 1.00 0.00 H new ATOM 0 HA HIS A 15 5.848 4.806 -7.353 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.888 3.476 -6.564 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.785 2.494 -5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.315 0.617 -7.077 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.954 1.567 -10.873 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.500 -0.077 -9.583 1.00 0.00 H new ATOM 200 N ILE A 16 4.301 3.613 -4.712 1.00 0.00 N ATOM 201 CA ILE A 16 3.012 3.149 -4.216 1.00 0.00 C ATOM 202 C ILE A 16 1.991 4.282 -4.193 1.00 0.00 C ATOM 203 O ILE A 16 0.838 4.102 -4.586 1.00 0.00 O ATOM 204 CB ILE A 16 3.134 2.554 -2.800 1.00 0.00 C ATOM 205 CG1 ILE A 16 4.112 1.378 -2.800 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.769 2.115 -2.291 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.543 0.951 -1.414 1.00 0.00 C ATOM 0 H ILE A 16 5.002 3.766 -3.987 1.00 0.00 H new ATOM 0 HA ILE A 16 2.673 2.371 -4.900 1.00 0.00 H new ATOM 0 HB ILE A 16 3.520 3.323 -2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.649 0.530 -3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.995 1.650 -3.379 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.871 1.697 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.099 2.974 -2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.357 1.359 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.236 0.113 -1.490 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.036 1.784 -0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.669 0.648 -0.838 1.00 0.00 H new ATOM 219 N THR A 17 2.424 5.451 -3.732 1.00 0.00 N ATOM 220 CA THR A 17 1.549 6.615 -3.659 1.00 0.00 C ATOM 221 C THR A 17 0.948 6.937 -5.022 1.00 0.00 C ATOM 222 O THR A 17 -0.139 7.508 -5.111 1.00 0.00 O ATOM 223 CB THR A 17 2.303 7.852 -3.137 1.00 0.00 C ATOM 224 OG1 THR A 17 3.320 8.236 -4.070 1.00 0.00 O ATOM 225 CG2 THR A 17 2.932 7.571 -1.781 1.00 0.00 C ATOM 0 H THR A 17 3.375 5.617 -3.404 1.00 0.00 H new ATOM 0 HA THR A 17 0.749 6.366 -2.962 1.00 0.00 H new ATOM 0 HB THR A 17 1.587 8.666 -3.025 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.486 7.499 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.459 8.460 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.153 7.308 -1.066 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.636 6.744 -1.871 1.00 0.00 H new ATOM 233 N GLU A 18 1.661 6.568 -6.081 1.00 0.00 N ATOM 234 CA GLU A 18 1.196 6.819 -7.440 1.00 0.00 C ATOM 235 C GLU A 18 -0.153 6.148 -7.686 1.00 0.00 C ATOM 236 O GLU A 18 -0.886 6.523 -8.600 1.00 0.00 O ATOM 237 CB GLU A 18 2.222 6.312 -8.456 1.00 0.00 C ATOM 238 CG GLU A 18 3.501 7.132 -8.490 1.00 0.00 C ATOM 239 CD GLU A 18 4.397 6.768 -9.658 1.00 0.00 C ATOM 240 OE1 GLU A 18 4.272 5.637 -10.172 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.223 7.615 -10.057 1.00 0.00 O ATOM 0 H GLU A 18 2.563 6.094 -6.024 1.00 0.00 H new ATOM 0 HA GLU A 18 1.075 7.895 -7.562 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.470 5.276 -8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.771 6.316 -9.448 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.248 8.191 -8.547 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.047 6.985 -7.558 1.00 0.00 H new ATOM 248 N MET A 19 -0.472 5.154 -6.863 1.00 0.00 N ATOM 249 CA MET A 19 -1.732 4.432 -6.991 1.00 0.00 C ATOM 250 C MET A 19 -2.771 4.976 -6.016 1.00 0.00 C ATOM 251 O MET A 19 -3.788 4.334 -5.755 1.00 0.00 O ATOM 252 CB MET A 19 -1.515 2.938 -6.742 1.00 0.00 C ATOM 253 CG MET A 19 -0.865 2.215 -7.910 1.00 0.00 C ATOM 254 SD MET A 19 -0.694 0.444 -7.623 1.00 0.00 S ATOM 255 CE MET A 19 1.011 0.351 -7.081 1.00 0.00 C ATOM 0 H MET A 19 0.124 4.831 -6.101 1.00 0.00 H new ATOM 0 HA MET A 19 -2.103 4.574 -8.006 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.893 2.812 -5.856 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.476 2.471 -6.526 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.460 2.378 -8.809 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.119 2.645 -8.096 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.355 -0.682 -7.137 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.632 0.975 -7.724 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.085 0.703 -6.052 1.00 0.00 H new ATOM 265 N GLY A 20 -2.509 6.164 -5.480 1.00 0.00 N ATOM 266 CA GLY A 20 -3.431 6.774 -4.540 1.00 0.00 C ATOM 267 C GLY A 20 -3.378 6.125 -3.171 1.00 0.00 C ATOM 268 O GLY A 20 -4.335 5.480 -2.744 1.00 0.00 O ATOM 0 H GLY A 20 -1.674 6.715 -5.680 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.199 7.835 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.445 6.703 -4.933 1.00 0.00 H new ATOM 272 N PHE A 21 -2.254 6.294 -2.482 1.00 0.00 N ATOM 273 CA PHE A 21 -2.078 5.717 -1.154 1.00 0.00 C ATOM 274 C PHE A 21 -1.466 6.734 -0.196 1.00 0.00 C ATOM 275 O PHE A 21 -0.296 7.096 -0.321 1.00 0.00 O ATOM 276 CB PHE A 21 -1.190 4.473 -1.229 1.00 0.00 C ATOM 277 CG PHE A 21 -1.940 3.222 -1.590 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.724 2.572 -0.650 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.862 2.696 -2.870 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.415 1.422 -0.979 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.551 1.547 -3.205 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.328 0.908 -2.258 1.00 0.00 C ATOM 0 H PHE A 21 -1.452 6.825 -2.821 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.060 5.433 -0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.404 4.641 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.699 4.328 -0.267 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.796 2.969 0.352 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.255 3.191 -3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.023 0.925 -0.237 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.483 1.148 -4.206 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.866 0.008 -2.517 1.00 0.00 H new ATOM 292 N SER A 22 -2.267 7.193 0.761 1.00 0.00 N ATOM 293 CA SER A 22 -1.807 8.172 1.739 1.00 0.00 C ATOM 294 C SER A 22 -0.344 7.934 2.099 1.00 0.00 C ATOM 295 O SER A 22 0.053 6.817 2.431 1.00 0.00 O ATOM 296 CB SER A 22 -2.671 8.110 3.000 1.00 0.00 C ATOM 297 OG SER A 22 -4.043 8.281 2.687 1.00 0.00 O ATOM 0 H SER A 22 -3.238 6.902 0.880 1.00 0.00 H new ATOM 0 HA SER A 22 -1.897 9.163 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.525 7.151 3.498 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.355 8.884 3.700 1.00 0.00 H new ATOM 0 HG SER A 22 -4.574 8.236 3.509 1.00 0.00 H new ATOM 303 N LYS A 23 0.456 8.993 2.030 1.00 0.00 N ATOM 304 CA LYS A 23 1.876 8.903 2.350 1.00 0.00 C ATOM 305 C LYS A 23 2.094 8.121 3.641 1.00 0.00 C ATOM 306 O LYS A 23 2.990 7.281 3.724 1.00 0.00 O ATOM 307 CB LYS A 23 2.480 10.303 2.480 1.00 0.00 C ATOM 308 CG LYS A 23 3.924 10.300 2.950 1.00 0.00 C ATOM 309 CD LYS A 23 4.890 10.198 1.781 1.00 0.00 C ATOM 310 CE LYS A 23 5.104 11.548 1.115 1.00 0.00 C ATOM 311 NZ LYS A 23 5.727 11.411 -0.231 1.00 0.00 N ATOM 0 H LYS A 23 0.145 9.925 1.755 1.00 0.00 H new ATOM 0 HA LYS A 23 2.374 8.374 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.422 10.806 1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.880 10.885 3.179 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.127 11.212 3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.085 9.464 3.630 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.846 9.808 2.131 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.504 9.488 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.148 12.062 1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.739 12.168 1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.856 12.353 -0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.651 10.943 -0.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.109 10.841 -0.843 1.00 0.00 H new ATOM 325 N GLU A 24 1.269 8.402 4.645 1.00 0.00 N ATOM 326 CA GLU A 24 1.373 7.723 5.931 1.00 0.00 C ATOM 327 C GLU A 24 1.013 6.246 5.797 1.00 0.00 C ATOM 328 O GLU A 24 1.669 5.382 6.378 1.00 0.00 O ATOM 329 CB GLU A 24 0.459 8.390 6.960 1.00 0.00 C ATOM 330 CG GLU A 24 -1.013 8.349 6.585 1.00 0.00 C ATOM 331 CD GLU A 24 -1.811 9.467 7.228 1.00 0.00 C ATOM 332 OE1 GLU A 24 -1.410 10.641 7.085 1.00 0.00 O ATOM 333 OE2 GLU A 24 -2.836 9.167 7.874 1.00 0.00 O ATOM 0 H GLU A 24 0.522 9.095 4.592 1.00 0.00 H new ATOM 0 HA GLU A 24 2.406 7.798 6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.593 7.900 7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.764 9.429 7.085 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.110 8.416 5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.434 7.389 6.884 1.00 0.00 H new ATOM 340 N ALA A 25 -0.034 5.965 5.029 1.00 0.00 N ATOM 341 CA ALA A 25 -0.480 4.594 4.817 1.00 0.00 C ATOM 342 C ALA A 25 0.620 3.750 4.183 1.00 0.00 C ATOM 343 O ALA A 25 0.916 2.648 4.646 1.00 0.00 O ATOM 344 CB ALA A 25 -1.730 4.573 3.950 1.00 0.00 C ATOM 0 H ALA A 25 -0.589 6.669 4.543 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.718 4.162 5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.052 3.542 3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.524 5.133 4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.511 5.029 2.984 1.00 0.00 H new ATOM 350 N SER A 26 1.222 4.273 3.119 1.00 0.00 N ATOM 351 CA SER A 26 2.286 3.565 2.418 1.00 0.00 C ATOM 352 C SER A 26 3.534 3.460 3.289 1.00 0.00 C ATOM 353 O SER A 26 4.055 2.368 3.518 1.00 0.00 O ATOM 354 CB SER A 26 2.624 4.278 1.107 1.00 0.00 C ATOM 355 OG SER A 26 1.497 4.330 0.250 1.00 0.00 O ATOM 0 H SER A 26 0.991 5.185 2.724 1.00 0.00 H new ATOM 0 HA SER A 26 1.933 2.558 2.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.971 5.289 1.318 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.441 3.758 0.607 1.00 0.00 H new ATOM 0 HG SER A 26 1.738 4.792 -0.580 1.00 0.00 H new ATOM 361 N ARG A 27 4.008 4.604 3.773 1.00 0.00 N ATOM 362 CA ARG A 27 5.196 4.642 4.618 1.00 0.00 C ATOM 363 C ARG A 27 5.106 3.600 5.729 1.00 0.00 C ATOM 364 O ARG A 27 5.973 2.734 5.852 1.00 0.00 O ATOM 365 CB ARG A 27 5.372 6.035 5.225 1.00 0.00 C ATOM 366 CG ARG A 27 6.644 6.187 6.043 1.00 0.00 C ATOM 367 CD ARG A 27 6.816 7.612 6.545 1.00 0.00 C ATOM 368 NE ARG A 27 8.073 7.790 7.267 1.00 0.00 N ATOM 369 CZ ARG A 27 8.328 8.829 8.055 1.00 0.00 C ATOM 370 NH1 ARG A 27 7.417 9.778 8.221 1.00 0.00 N ATOM 371 NH2 ARG A 27 9.495 8.920 8.678 1.00 0.00 N ATOM 0 H ARG A 27 3.588 5.516 3.595 1.00 0.00 H new ATOM 0 HA ARG A 27 6.061 4.412 3.996 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.375 6.774 4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.514 6.257 5.859 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.617 5.502 6.891 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.505 5.908 5.435 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.782 8.300 5.701 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.983 7.869 7.199 1.00 0.00 H new ATOM 0 HE ARG A 27 8.795 7.077 7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.518 9.711 7.743 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.615 10.575 8.826 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.198 8.192 8.553 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.689 9.718 9.283 1.00 0.00 H new ATOM 385 N GLN A 28 4.053 3.690 6.535 1.00 0.00 N ATOM 386 CA GLN A 28 3.852 2.756 7.636 1.00 0.00 C ATOM 387 C GLN A 28 4.066 1.317 7.175 1.00 0.00 C ATOM 388 O GLN A 28 4.871 0.585 7.750 1.00 0.00 O ATOM 389 CB GLN A 28 2.445 2.913 8.216 1.00 0.00 C ATOM 390 CG GLN A 28 2.237 2.162 9.521 1.00 0.00 C ATOM 391 CD GLN A 28 2.628 2.981 10.735 1.00 0.00 C ATOM 392 OE1 GLN A 28 1.772 3.520 11.436 1.00 0.00 O ATOM 393 NE2 GLN A 28 3.928 3.080 10.989 1.00 0.00 N ATOM 0 H GLN A 28 3.326 4.400 6.446 1.00 0.00 H new ATOM 0 HA GLN A 28 4.584 2.984 8.410 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.245 3.972 8.380 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.718 2.561 7.484 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.190 1.872 9.606 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.822 1.243 9.504 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.603 2.616 10.381 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.251 3.619 11.792 1.00 0.00 H new ATOM 402 N ALA A 29 3.341 0.920 6.135 1.00 0.00 N ATOM 403 CA ALA A 29 3.454 -0.430 5.597 1.00 0.00 C ATOM 404 C ALA A 29 4.909 -0.792 5.321 1.00 0.00 C ATOM 405 O ALA A 29 5.472 -1.679 5.965 1.00 0.00 O ATOM 406 CB ALA A 29 2.626 -0.562 4.327 1.00 0.00 C ATOM 0 H ALA A 29 2.669 1.514 5.648 1.00 0.00 H new ATOM 0 HA ALA A 29 3.070 -1.125 6.344 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.719 -1.575 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.580 -0.355 4.552 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.985 0.149 3.583 1.00 0.00 H new ATOM 412 N LEU A 30 5.514 -0.101 4.361 1.00 0.00 N ATOM 413 CA LEU A 30 6.905 -0.350 4.000 1.00 0.00 C ATOM 414 C LEU A 30 7.766 -0.539 5.245 1.00 0.00 C ATOM 415 O LEU A 30 8.652 -1.392 5.276 1.00 0.00 O ATOM 416 CB LEU A 30 7.450 0.807 3.161 1.00 0.00 C ATOM 417 CG LEU A 30 6.978 0.862 1.707 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.005 2.292 1.191 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.837 -0.039 0.833 1.00 0.00 C ATOM 0 H LEU A 30 5.063 0.636 3.819 1.00 0.00 H new ATOM 0 HA LEU A 30 6.943 -1.267 3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.175 1.743 3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.539 0.753 3.167 1.00 0.00 H new ATOM 0 HG LEU A 30 5.950 0.502 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.666 2.312 0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.346 2.911 1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.022 2.680 1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.487 0.013 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.875 0.290 0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.766 -1.067 1.189 1.00 0.00 H new ATOM 431 N MET A 31 7.496 0.261 6.272 1.00 0.00 N ATOM 432 CA MET A 31 8.244 0.180 7.521 1.00 0.00 C ATOM 433 C MET A 31 7.932 -1.119 8.257 1.00 0.00 C ATOM 434 O MET A 31 8.793 -1.683 8.933 1.00 0.00 O ATOM 435 CB MET A 31 7.917 1.377 8.415 1.00 0.00 C ATOM 436 CG MET A 31 8.273 2.717 7.791 1.00 0.00 C ATOM 437 SD MET A 31 9.954 3.239 8.179 1.00 0.00 S ATOM 438 CE MET A 31 9.641 4.505 9.407 1.00 0.00 C ATOM 0 H MET A 31 6.765 0.972 6.263 1.00 0.00 H new ATOM 0 HA MET A 31 9.307 0.195 7.281 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.852 1.366 8.648 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.451 1.272 9.359 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.158 2.652 6.709 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.572 3.474 8.141 1.00 0.00 H new ATOM 0 HE1 MET A 31 10.588 4.925 9.746 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.030 5.294 8.969 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.114 4.067 10.255 1.00 0.00 H new ATOM 448 N ASP A 32 6.697 -1.589 8.122 1.00 0.00 N ATOM 449 CA ASP A 32 6.272 -2.823 8.773 1.00 0.00 C ATOM 450 C ASP A 32 6.767 -4.043 8.003 1.00 0.00 C ATOM 451 O ASP A 32 7.452 -4.902 8.556 1.00 0.00 O ATOM 452 CB ASP A 32 4.748 -2.863 8.892 1.00 0.00 C ATOM 453 CG ASP A 32 4.251 -2.247 10.185 1.00 0.00 C ATOM 454 OD1 ASP A 32 4.187 -2.970 11.202 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.928 -1.041 10.181 1.00 0.00 O ATOM 0 H ASP A 32 5.972 -1.134 7.567 1.00 0.00 H new ATOM 0 HA ASP A 32 6.707 -2.846 9.772 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.307 -2.333 8.048 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.409 -3.897 8.832 1.00 0.00 H new ATOM 460 N ASN A 33 6.414 -4.112 6.724 1.00 0.00 N ATOM 461 CA ASN A 33 6.822 -5.227 5.877 1.00 0.00 C ATOM 462 C ASN A 33 8.328 -5.205 5.635 1.00 0.00 C ATOM 463 O ASN A 33 8.946 -6.244 5.409 1.00 0.00 O ATOM 464 CB ASN A 33 6.078 -5.179 4.541 1.00 0.00 C ATOM 465 CG ASN A 33 4.590 -5.425 4.698 1.00 0.00 C ATOM 466 OD1 ASN A 33 4.094 -6.511 4.399 1.00 0.00 O ATOM 467 ND2 ASN A 33 3.870 -4.414 5.171 1.00 0.00 N ATOM 0 H ASN A 33 5.846 -3.409 6.251 1.00 0.00 H new ATOM 0 HA ASN A 33 6.569 -6.153 6.393 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.235 -4.206 4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.498 -5.926 3.868 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.864 -4.521 5.299 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.323 -3.531 5.406 1.00 0.00 H new ATOM 474 N GLY A 34 8.912 -4.012 5.685 1.00 0.00 N ATOM 475 CA GLY A 34 10.341 -3.876 5.469 1.00 0.00 C ATOM 476 C GLY A 34 10.676 -3.447 4.055 1.00 0.00 C ATOM 477 O GLY A 34 10.981 -4.279 3.202 1.00 0.00 O ATOM 0 H GLY A 34 8.421 -3.137 5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.744 -3.146 6.172 1.00 0.00 H new ATOM 0 HA3 GLY A 34 10.829 -4.827 5.682 1.00 0.00 H new ATOM 481 N ASN A 35 10.616 -2.143 3.804 1.00 0.00 N ATOM 482 CA ASN A 35 10.914 -1.604 2.481 1.00 0.00 C ATOM 483 C ASN A 35 10.386 -2.528 1.387 1.00 0.00 C ATOM 484 O ASN A 35 10.950 -2.599 0.296 1.00 0.00 O ATOM 485 CB ASN A 35 12.422 -1.408 2.315 1.00 0.00 C ATOM 486 CG ASN A 35 13.086 -0.926 3.590 1.00 0.00 C ATOM 487 OD1 ASN A 35 13.802 -1.677 4.253 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.851 0.333 3.941 1.00 0.00 N ATOM 0 H ASN A 35 10.364 -1.440 4.499 1.00 0.00 H new ATOM 0 HA ASN A 35 10.417 -0.638 2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.876 -2.349 2.006 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.606 -0.688 1.518 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.271 0.713 4.790 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.251 0.920 3.362 1.00 0.00 H new ATOM 495 N ASN A 36 9.300 -3.232 1.688 1.00 0.00 N ATOM 496 CA ASN A 36 8.696 -4.151 0.730 1.00 0.00 C ATOM 497 C ASN A 36 7.835 -3.397 -0.279 1.00 0.00 C ATOM 498 O ASN A 36 6.680 -3.068 -0.003 1.00 0.00 O ATOM 499 CB ASN A 36 7.850 -5.197 1.459 1.00 0.00 C ATOM 500 CG ASN A 36 8.687 -6.329 2.022 1.00 0.00 C ATOM 501 OD1 ASN A 36 9.375 -6.165 3.029 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.633 -7.485 1.371 1.00 0.00 N ATOM 0 H ASN A 36 8.820 -3.184 2.587 1.00 0.00 H new ATOM 0 HA ASN A 36 9.499 -4.654 0.191 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.302 -4.716 2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.109 -5.604 0.771 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.176 -8.283 1.702 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.049 -7.575 0.540 1.00 0.00 H new ATOM 509 N LEU A 37 8.404 -3.126 -1.448 1.00 0.00 N ATOM 510 CA LEU A 37 7.689 -2.411 -2.500 1.00 0.00 C ATOM 511 C LEU A 37 6.363 -3.095 -2.818 1.00 0.00 C ATOM 512 O LEU A 37 5.302 -2.475 -2.749 1.00 0.00 O ATOM 513 CB LEU A 37 8.549 -2.327 -3.762 1.00 0.00 C ATOM 514 CG LEU A 37 7.883 -1.699 -4.987 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.527 -0.246 -4.714 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.792 -1.808 -6.203 1.00 0.00 C ATOM 0 H LEU A 37 9.358 -3.390 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 37 7.480 -1.403 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.447 -1.755 -3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.872 -3.334 -4.025 1.00 0.00 H new ATOM 0 HG LEU A 37 6.963 -2.244 -5.196 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.054 0.185 -5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.838 -0.192 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.433 0.313 -4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.302 -1.356 -7.065 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.729 -1.288 -6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.997 -2.858 -6.411 1.00 0.00 H new ATOM 528 N GLU A 38 6.432 -4.376 -3.166 1.00 0.00 N ATOM 529 CA GLU A 38 5.236 -5.144 -3.494 1.00 0.00 C ATOM 530 C GLU A 38 4.405 -5.416 -2.244 1.00 0.00 C ATOM 531 O GLU A 38 3.301 -4.893 -2.094 1.00 0.00 O ATOM 532 CB GLU A 38 5.619 -6.465 -4.163 1.00 0.00 C ATOM 533 CG GLU A 38 5.727 -6.373 -5.676 1.00 0.00 C ATOM 534 CD GLU A 38 6.732 -7.353 -6.249 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.948 -7.115 -6.097 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.301 -8.359 -6.851 1.00 0.00 O ATOM 0 H GLU A 38 7.303 -4.904 -3.228 1.00 0.00 H new ATOM 0 HA GLU A 38 4.636 -4.555 -4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.573 -6.804 -3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.877 -7.221 -3.906 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.749 -6.561 -6.119 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.014 -5.359 -5.955 1.00 0.00 H new ATOM 543 N ALA A 39 4.944 -6.238 -1.349 1.00 0.00 N ATOM 544 CA ALA A 39 4.253 -6.579 -0.112 1.00 0.00 C ATOM 545 C ALA A 39 3.489 -5.379 0.439 1.00 0.00 C ATOM 546 O ALA A 39 2.337 -5.502 0.854 1.00 0.00 O ATOM 547 CB ALA A 39 5.245 -7.095 0.921 1.00 0.00 C ATOM 0 H ALA A 39 5.857 -6.680 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 39 3.532 -7.366 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.716 -7.346 1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.743 -7.984 0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.988 -6.325 1.129 1.00 0.00 H new ATOM 553 N ALA A 40 4.139 -4.220 0.441 1.00 0.00 N ATOM 554 CA ALA A 40 3.520 -2.998 0.940 1.00 0.00 C ATOM 555 C ALA A 40 2.056 -2.914 0.520 1.00 0.00 C ATOM 556 O ALA A 40 1.155 -3.000 1.355 1.00 0.00 O ATOM 557 CB ALA A 40 4.284 -1.779 0.444 1.00 0.00 C ATOM 0 H ALA A 40 5.094 -4.101 0.103 1.00 0.00 H new ATOM 0 HA ALA A 40 3.558 -3.019 2.029 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.811 -0.874 0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.314 -1.826 0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.275 -1.763 -0.646 1.00 0.00 H new ATOM 563 N LEU A 41 1.826 -2.744 -0.777 1.00 0.00 N ATOM 564 CA LEU A 41 0.471 -2.647 -1.307 1.00 0.00 C ATOM 565 C LEU A 41 -0.410 -3.765 -0.758 1.00 0.00 C ATOM 566 O LEU A 41 -1.440 -3.508 -0.136 1.00 0.00 O ATOM 567 CB LEU A 41 0.494 -2.705 -2.836 1.00 0.00 C ATOM 568 CG LEU A 41 0.852 -1.402 -3.551 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.545 -1.691 -4.873 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.394 -0.557 -3.774 1.00 0.00 C ATOM 0 H LEU A 41 2.560 -2.670 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 41 0.052 -1.691 -0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.208 -3.471 -3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.488 -3.028 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 41 1.540 -0.841 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.792 -0.751 -5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.459 -2.255 -4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.881 -2.274 -5.512 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.121 0.367 -4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.106 -1.112 -4.385 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.849 -0.320 -2.813 1.00 0.00 H new ATOM 582 N ASN A 42 0.004 -5.006 -0.992 1.00 0.00 N ATOM 583 CA ASN A 42 -0.747 -6.164 -0.520 1.00 0.00 C ATOM 584 C ASN A 42 -1.410 -5.871 0.823 1.00 0.00 C ATOM 585 O ASN A 42 -2.615 -6.063 0.987 1.00 0.00 O ATOM 586 CB ASN A 42 0.175 -7.378 -0.392 1.00 0.00 C ATOM 587 CG ASN A 42 0.914 -7.681 -1.681 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.506 -8.547 -2.455 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.009 -6.966 -1.917 1.00 0.00 N ATOM 0 H ASN A 42 0.855 -5.236 -1.505 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.526 -6.383 -1.250 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.897 -7.200 0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.413 -8.248 -0.100 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.548 -7.125 -2.768 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.310 -6.258 -1.247 1.00 0.00 H new ATOM 596 N VAL A 43 -0.615 -5.405 1.780 1.00 0.00 N ATOM 597 CA VAL A 43 -1.124 -5.084 3.108 1.00 0.00 C ATOM 598 C VAL A 43 -2.106 -3.919 3.053 1.00 0.00 C ATOM 599 O VAL A 43 -3.134 -3.926 3.732 1.00 0.00 O ATOM 600 CB VAL A 43 0.019 -4.732 4.078 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.538 -4.235 5.403 1.00 0.00 C ATOM 602 CG2 VAL A 43 0.927 -5.934 4.289 1.00 0.00 C ATOM 0 H VAL A 43 0.385 -5.241 1.661 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.639 -5.973 3.473 1.00 0.00 H new ATOM 0 HB VAL A 43 0.612 -3.930 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.285 -3.991 6.075 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.143 -3.345 5.232 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.156 -5.012 5.853 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.729 -5.668 4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.349 -6.758 4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.355 -6.239 3.334 1.00 0.00 H new ATOM 612 N LEU A 44 -1.783 -2.918 2.241 1.00 0.00 N ATOM 613 CA LEU A 44 -2.637 -1.745 2.096 1.00 0.00 C ATOM 614 C LEU A 44 -3.987 -2.124 1.496 1.00 0.00 C ATOM 615 O LEU A 44 -5.008 -1.504 1.796 1.00 0.00 O ATOM 616 CB LEU A 44 -1.952 -0.696 1.217 1.00 0.00 C ATOM 617 CG LEU A 44 -0.644 -0.119 1.758 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.260 0.318 0.615 1.00 0.00 C ATOM 619 CD2 LEU A 44 -0.922 1.047 2.695 1.00 0.00 C ATOM 0 H LEU A 44 -0.936 -2.896 1.673 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.806 -1.325 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.754 -1.141 0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.650 0.126 1.056 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.132 -0.898 2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.186 0.726 1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.487 -0.540 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.245 1.081 0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.021 1.445 3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.456 1.828 2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.530 0.704 3.532 1.00 0.00 H new ATOM 631 N LEU A 45 -3.986 -3.147 0.648 1.00 0.00 N ATOM 632 CA LEU A 45 -5.211 -3.611 0.008 1.00 0.00 C ATOM 633 C LEU A 45 -6.002 -4.522 0.941 1.00 0.00 C ATOM 634 O LEU A 45 -7.191 -4.303 1.179 1.00 0.00 O ATOM 635 CB LEU A 45 -4.882 -4.353 -1.289 1.00 0.00 C ATOM 636 CG LEU A 45 -4.052 -3.579 -2.314 1.00 0.00 C ATOM 637 CD1 LEU A 45 -3.471 -4.524 -3.354 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.897 -2.503 -2.981 1.00 0.00 C ATOM 0 H LEU A 45 -3.150 -3.671 0.388 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.823 -2.739 -0.224 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.347 -5.268 -1.035 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.818 -4.652 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.227 -3.094 -1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.884 -3.955 -4.075 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.831 -5.257 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.281 -5.038 -3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.290 -1.962 -3.707 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.743 -2.967 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.264 -1.808 -2.226 1.00 0.00 H new ATOM 650 N THR A 46 -5.335 -5.543 1.469 1.00 0.00 N ATOM 651 CA THR A 46 -5.975 -6.486 2.378 1.00 0.00 C ATOM 652 C THR A 46 -6.950 -5.776 3.310 1.00 0.00 C ATOM 653 O THR A 46 -8.045 -6.274 3.575 1.00 0.00 O ATOM 654 CB THR A 46 -4.935 -7.246 3.223 1.00 0.00 C ATOM 655 OG1 THR A 46 -4.006 -6.323 3.802 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.186 -8.262 2.374 1.00 0.00 C ATOM 0 H THR A 46 -4.351 -5.738 1.283 1.00 0.00 H new ATOM 0 HA THR A 46 -6.521 -7.199 1.760 1.00 0.00 H new ATOM 0 HB THR A 46 -5.461 -7.777 4.016 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.199 -5.418 3.479 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.457 -8.786 2.992 1.00 0.00 H new ATOM 0 HG22 THR A 46 -4.893 -8.980 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.671 -7.749 1.562 1.00 0.00 H new