USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 513 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 6 LYS NZ :NH3+ 176:sc= 2.1 (180deg=0.931) USER MOD Set 1.2: A 44 THR OG1 : rot 101:sc= 0.976 USER MOD Set 2.1: A 18 THR OG1 : rot -29:sc= 0.499 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= 0.0682 USER MOD Single : A 7 MET CE :methyl 159:sc= -0.252 (180deg=-1.07) USER MOD Single : A 8 LYS NZ :NH3+ 133:sc= 2.5 (180deg=1.18) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.073 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 47 TYR OH : rot 138:sc= -0.659 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 50 HIS : no HE2:sc= 1.04 K(o=1,f=-3.2!) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 163:sc= -1.52 (180deg=-3.21!) USER MOD Single : A 58 LYS NZ :NH3+ 164:sc= -1.94! (180deg=-4.42!) USER MOD Single : A 59 LYS NZ :NH3+ 166:sc= 1.18 (180deg=-0.494) USER MOD Single : A 60 GLN : amide:sc= 1.08 K(o=1.1,f=-1.6) USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.441 7.256 8.765 1.00 0.00 N ATOM 26 CA VAL A 3 -3.091 7.793 8.656 1.00 0.00 C ATOM 27 C VAL A 3 -2.479 7.317 7.341 1.00 0.00 C ATOM 28 O VAL A 3 -2.813 6.242 6.839 1.00 0.00 O ATOM 29 CB VAL A 3 -2.244 7.375 9.876 1.00 0.00 C ATOM 30 CG1 VAL A 3 -0.757 7.713 9.697 1.00 0.00 C ATOM 31 CG2 VAL A 3 -2.732 8.065 11.159 1.00 0.00 C ATOM 0 HA VAL A 3 -3.118 8.883 8.651 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.361 6.294 9.959 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.203 7.399 10.582 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.368 7.192 8.822 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.642 8.788 9.559 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.114 7.749 12.000 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.659 9.146 11.041 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.770 7.790 11.348 1.00 0.00 H new ATOM 41 N VAL A 4 -1.603 8.153 6.776 1.00 0.00 N ATOM 42 CA VAL A 4 -0.938 7.949 5.513 1.00 0.00 C ATOM 43 C VAL A 4 0.320 7.101 5.725 1.00 0.00 C ATOM 44 O VAL A 4 1.119 7.385 6.616 1.00 0.00 O ATOM 45 CB VAL A 4 -0.608 9.331 4.931 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.253 9.197 3.680 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.895 10.089 4.577 1.00 0.00 C ATOM 0 H VAL A 4 -1.334 9.031 7.220 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.574 7.410 4.811 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.057 9.888 5.689 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.475 10.188 3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.184 8.690 3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.284 8.618 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.641 11.066 4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.460 9.521 3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.499 10.219 5.475 1.00 0.00 H new ATOM 57 N LEU A 5 0.511 6.093 4.874 1.00 0.00 N ATOM 58 CA LEU A 5 1.623 5.158 4.903 1.00 0.00 C ATOM 59 C LEU A 5 2.324 5.189 3.545 1.00 0.00 C ATOM 60 O LEU A 5 1.662 5.363 2.522 1.00 0.00 O ATOM 61 CB LEU A 5 1.067 3.769 5.201 1.00 0.00 C ATOM 62 CG LEU A 5 2.180 2.841 5.694 1.00 0.00 C ATOM 63 CD1 LEU A 5 1.535 1.686 6.424 1.00 0.00 C ATOM 64 CD2 LEU A 5 3.058 2.261 4.588 1.00 0.00 C ATOM 0 H LEU A 5 -0.139 5.902 4.112 1.00 0.00 H new ATOM 0 HA LEU A 5 2.347 5.424 5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.283 3.839 5.955 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.610 3.353 4.303 1.00 0.00 H new ATOM 0 HG LEU A 5 2.830 3.445 6.327 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.307 1.008 6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.959 2.065 7.268 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.872 1.151 5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.819 1.616 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.442 1.680 3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.541 3.072 4.044 1.00 0.00 H new ATOM 76 N LYS A 6 3.650 5.004 3.543 1.00 0.00 N ATOM 77 CA LYS A 6 4.511 4.963 2.369 1.00 0.00 C ATOM 78 C LYS A 6 5.012 3.523 2.161 1.00 0.00 C ATOM 79 O LYS A 6 5.734 3.003 3.020 1.00 0.00 O ATOM 80 CB LYS A 6 5.687 5.935 2.588 1.00 0.00 C ATOM 81 CG LYS A 6 5.852 6.926 1.434 1.00 0.00 C ATOM 82 CD LYS A 6 5.144 8.263 1.679 1.00 0.00 C ATOM 83 CE LYS A 6 5.584 9.296 0.632 1.00 0.00 C ATOM 84 NZ LYS A 6 5.380 8.818 -0.751 1.00 0.00 N ATOM 0 H LYS A 6 4.172 4.873 4.409 1.00 0.00 H new ATOM 0 HA LYS A 6 3.965 5.267 1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.531 6.486 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.608 5.365 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.914 7.109 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.462 6.478 0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.064 8.125 1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.376 8.627 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.025 10.220 0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.638 9.533 0.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.628 9.575 -1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.985 7.990 -0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.383 8.552 -0.883 1.00 0.00 H new ATOM 98 N MET A 7 4.599 2.871 1.066 1.00 0.00 N ATOM 99 CA MET A 7 4.957 1.488 0.762 1.00 0.00 C ATOM 100 C MET A 7 5.928 1.450 -0.414 1.00 0.00 C ATOM 101 O MET A 7 5.667 2.034 -1.465 1.00 0.00 O ATOM 102 CB MET A 7 3.718 0.636 0.445 1.00 0.00 C ATOM 103 CG MET A 7 2.746 0.605 1.623 1.00 0.00 C ATOM 104 SD MET A 7 1.331 -0.508 1.476 1.00 0.00 S ATOM 105 CE MET A 7 0.432 -0.010 2.954 1.00 0.00 C ATOM 0 H MET A 7 3.999 3.299 0.360 1.00 0.00 H new ATOM 0 HA MET A 7 5.434 1.065 1.646 1.00 0.00 H new ATOM 0 HB2 MET A 7 3.214 1.037 -0.434 1.00 0.00 H new ATOM 0 HB3 MET A 7 4.027 -0.380 0.199 1.00 0.00 H new ATOM 0 HG2 MET A 7 3.304 0.330 2.518 1.00 0.00 H new ATOM 0 HG3 MET A 7 2.369 1.616 1.780 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.616 -0.294 2.856 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.862 -0.504 3.825 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.505 1.071 3.077 1.00 0.00 H new ATOM 115 N LYS A 8 7.015 0.698 -0.252 1.00 0.00 N ATOM 116 CA LYS A 8 7.894 0.337 -1.342 1.00 0.00 C ATOM 117 C LYS A 8 7.234 -0.800 -2.123 1.00 0.00 C ATOM 118 O LYS A 8 6.985 -1.865 -1.561 1.00 0.00 O ATOM 119 CB LYS A 8 9.273 -0.084 -0.794 1.00 0.00 C ATOM 120 CG LYS A 8 10.367 0.965 -1.030 1.00 0.00 C ATOM 121 CD LYS A 8 10.453 1.297 -2.525 1.00 0.00 C ATOM 122 CE LYS A 8 11.841 1.692 -3.038 1.00 0.00 C ATOM 123 NZ LYS A 8 11.851 1.683 -4.515 1.00 0.00 N ATOM 0 H LYS A 8 7.305 0.323 0.651 1.00 0.00 H new ATOM 0 HA LYS A 8 8.055 1.187 -2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.188 -0.275 0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.571 -1.022 -1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.148 1.868 -0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.327 0.589 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.109 0.431 -3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.761 2.112 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.106 2.683 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.591 0.999 -2.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.298 2.555 -4.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.388 0.859 -4.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.874 1.629 -4.868 1.00 0.00 H new ATOM 137 N VAL A 9 6.952 -0.564 -3.406 1.00 0.00 N ATOM 138 CA VAL A 9 6.357 -1.530 -4.319 1.00 0.00 C ATOM 139 C VAL A 9 7.396 -1.818 -5.404 1.00 0.00 C ATOM 140 O VAL A 9 7.409 -1.161 -6.443 1.00 0.00 O ATOM 141 CB VAL A 9 5.039 -0.962 -4.881 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.370 -1.956 -5.838 1.00 0.00 C ATOM 143 CG2 VAL A 9 4.062 -0.647 -3.740 1.00 0.00 C ATOM 0 H VAL A 9 7.139 0.336 -3.848 1.00 0.00 H new ATOM 0 HA VAL A 9 6.099 -2.466 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 9 5.284 -0.050 -5.425 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.443 -1.527 -6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.041 -2.167 -6.671 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.150 -2.882 -5.306 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.136 -0.247 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.846 -1.559 -3.184 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.509 0.089 -3.071 1.00 0.00 H new ATOM 153 N GLU A 10 8.303 -2.757 -5.124 1.00 0.00 N ATOM 154 CA GLU A 10 9.391 -3.118 -6.022 1.00 0.00 C ATOM 155 C GLU A 10 9.011 -4.381 -6.801 1.00 0.00 C ATOM 156 O GLU A 10 7.881 -4.860 -6.710 1.00 0.00 O ATOM 157 CB GLU A 10 10.694 -3.258 -5.216 1.00 0.00 C ATOM 158 CG GLU A 10 10.815 -2.096 -4.216 1.00 0.00 C ATOM 159 CD GLU A 10 12.250 -1.659 -3.987 1.00 0.00 C ATOM 160 OE1 GLU A 10 12.676 -0.772 -4.760 1.00 0.00 O ATOM 161 OE2 GLU A 10 12.857 -2.134 -3.008 1.00 0.00 O ATOM 0 H GLU A 10 8.298 -3.292 -4.255 1.00 0.00 H new ATOM 0 HA GLU A 10 9.565 -2.337 -6.762 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.703 -4.210 -4.685 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.551 -3.261 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.236 -1.248 -4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.376 -2.395 -3.264 1.00 0.00 H new ATOM 168 N GLY A 11 9.929 -4.916 -7.607 1.00 0.00 N ATOM 169 CA GLY A 11 9.703 -6.163 -8.328 1.00 0.00 C ATOM 170 C GLY A 11 8.859 -5.988 -9.594 1.00 0.00 C ATOM 171 O GLY A 11 9.151 -6.623 -10.606 1.00 0.00 O ATOM 0 H GLY A 11 10.844 -4.498 -7.776 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.665 -6.597 -8.599 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.208 -6.873 -7.665 1.00 0.00 H new ATOM 256 N THR A 18 -0.130 -0.871 -11.581 1.00 0.00 N ATOM 257 CA THR A 18 -0.588 0.191 -10.700 1.00 0.00 C ATOM 258 C THR A 18 -2.086 0.006 -10.515 1.00 0.00 C ATOM 259 O THR A 18 -2.509 -0.545 -9.507 1.00 0.00 O ATOM 260 CB THR A 18 -0.268 1.549 -11.343 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.670 1.529 -12.702 1.00 0.00 O ATOM 262 CG2 THR A 18 1.233 1.819 -11.296 1.00 0.00 C ATOM 0 HA THR A 18 -0.092 0.157 -9.730 1.00 0.00 H new ATOM 0 HB THR A 18 -0.798 2.327 -10.794 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.608 0.614 -13.048 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.444 2.785 -11.755 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.568 1.830 -10.259 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.761 1.036 -11.840 1.00 0.00 H new ATOM 270 N SER A 19 -2.886 0.387 -11.511 1.00 0.00 N ATOM 271 CA SER A 19 -4.327 0.493 -11.367 1.00 0.00 C ATOM 272 C SER A 19 -4.979 -0.782 -10.876 1.00 0.00 C ATOM 273 O SER A 19 -5.872 -0.740 -10.030 1.00 0.00 O ATOM 274 CB SER A 19 -4.936 1.013 -12.672 1.00 0.00 C ATOM 275 OG SER A 19 -4.028 1.909 -13.290 1.00 0.00 O ATOM 0 H SER A 19 -2.546 0.630 -12.441 1.00 0.00 H new ATOM 0 HA SER A 19 -4.533 1.217 -10.578 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.155 0.181 -13.341 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.881 1.517 -12.470 1.00 0.00 H new ATOM 0 HG SER A 19 -4.415 2.242 -14.127 1.00 0.00 H new ATOM 281 N THR A 20 -4.484 -1.911 -11.368 1.00 0.00 N ATOM 282 CA THR A 20 -4.811 -3.203 -10.826 1.00 0.00 C ATOM 283 C THR A 20 -4.658 -3.225 -9.307 1.00 0.00 C ATOM 284 O THR A 20 -5.621 -3.488 -8.591 1.00 0.00 O ATOM 285 CB THR A 20 -3.906 -4.234 -11.504 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.136 -4.198 -12.897 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.220 -5.611 -10.943 1.00 0.00 C ATOM 0 H THR A 20 -3.841 -1.945 -12.159 1.00 0.00 H new ATOM 0 HA THR A 20 -5.856 -3.442 -11.025 1.00 0.00 H new ATOM 0 HB THR A 20 -2.857 -4.008 -11.314 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.559 -4.854 -13.341 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.580 -6.353 -11.420 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.041 -5.615 -9.868 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.265 -5.854 -11.138 1.00 0.00 H new ATOM 295 N ILE A 21 -3.445 -2.973 -8.819 1.00 0.00 N ATOM 296 CA ILE A 21 -3.146 -2.942 -7.405 1.00 0.00 C ATOM 297 C ILE A 21 -4.054 -1.917 -6.729 1.00 0.00 C ATOM 298 O ILE A 21 -4.699 -2.256 -5.749 1.00 0.00 O ATOM 299 CB ILE A 21 -1.638 -2.673 -7.215 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.822 -3.969 -7.309 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.273 -2.026 -5.886 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.581 -4.377 -8.752 1.00 0.00 C ATOM 0 H ILE A 21 -2.636 -2.783 -9.411 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.350 -3.900 -6.926 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.398 -1.979 -8.020 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.135 -3.834 -6.804 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.348 -4.769 -6.787 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.195 -1.874 -5.839 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.779 -1.065 -5.798 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.584 -2.676 -5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.000 -5.299 -8.777 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.538 -4.537 -9.249 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.032 -3.588 -9.266 1.00 0.00 H new ATOM 314 N GLU A 22 -4.132 -0.690 -7.244 1.00 0.00 N ATOM 315 CA GLU A 22 -4.835 0.409 -6.601 1.00 0.00 C ATOM 316 C GLU A 22 -6.304 0.019 -6.403 1.00 0.00 C ATOM 317 O GLU A 22 -6.796 -0.149 -5.290 1.00 0.00 O ATOM 318 CB GLU A 22 -4.641 1.679 -7.449 1.00 0.00 C ATOM 319 CG GLU A 22 -3.160 2.097 -7.454 1.00 0.00 C ATOM 320 CD GLU A 22 -2.830 3.210 -8.435 1.00 0.00 C ATOM 321 OE1 GLU A 22 -3.046 2.981 -9.643 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.321 4.249 -7.960 1.00 0.00 O ATOM 0 H GLU A 22 -3.701 -0.433 -8.132 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.434 0.621 -5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.978 1.498 -8.470 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.253 2.488 -7.050 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.881 2.418 -6.450 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.549 1.226 -7.691 1.00 0.00 H new ATOM 329 N GLY A 23 -6.982 -0.188 -7.522 1.00 0.00 N ATOM 330 CA GLY A 23 -8.341 -0.696 -7.616 1.00 0.00 C ATOM 331 C GLY A 23 -8.585 -1.905 -6.708 1.00 0.00 C ATOM 332 O GLY A 23 -9.492 -1.874 -5.878 1.00 0.00 O ATOM 0 H GLY A 23 -6.576 0.005 -8.438 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.040 0.098 -7.353 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.550 -0.975 -8.649 1.00 0.00 H new ATOM 336 N LYS A 24 -7.794 -2.975 -6.856 1.00 0.00 N ATOM 337 CA LYS A 24 -7.959 -4.190 -6.062 1.00 0.00 C ATOM 338 C LYS A 24 -7.868 -3.858 -4.572 1.00 0.00 C ATOM 339 O LYS A 24 -8.738 -4.221 -3.785 1.00 0.00 O ATOM 340 CB LYS A 24 -6.892 -5.223 -6.462 1.00 0.00 C ATOM 341 CG LYS A 24 -7.103 -6.606 -5.824 1.00 0.00 C ATOM 342 CD LYS A 24 -7.924 -7.512 -6.752 1.00 0.00 C ATOM 343 CE LYS A 24 -8.234 -8.850 -6.064 1.00 0.00 C ATOM 344 NZ LYS A 24 -8.763 -9.854 -7.011 1.00 0.00 N ATOM 0 H LYS A 24 -7.027 -3.019 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.942 -4.618 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.890 -5.329 -7.547 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.909 -4.847 -6.177 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.138 -7.068 -5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.615 -6.497 -4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.854 -7.014 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.373 -7.691 -7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.328 -9.235 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.959 -8.687 -5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.958 -10.741 -6.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.642 -9.499 -7.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.061 -10.030 -7.758 1.00 0.00 H new ATOM 358 N ILE A 25 -6.797 -3.175 -4.176 1.00 0.00 N ATOM 359 CA ILE A 25 -6.545 -2.805 -2.804 1.00 0.00 C ATOM 360 C ILE A 25 -7.641 -1.870 -2.286 1.00 0.00 C ATOM 361 O ILE A 25 -7.960 -1.899 -1.102 1.00 0.00 O ATOM 362 CB ILE A 25 -5.127 -2.228 -2.709 1.00 0.00 C ATOM 363 CG1 ILE A 25 -4.013 -3.264 -2.928 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.918 -1.400 -1.450 1.00 0.00 C ATOM 365 CD1 ILE A 25 -4.046 -4.366 -1.886 1.00 0.00 C ATOM 0 H ILE A 25 -6.071 -2.861 -4.820 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.585 -3.675 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.043 -1.543 -3.553 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.115 -3.701 -3.921 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.044 -2.766 -2.898 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.898 -1.015 -1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.620 -0.566 -1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.085 -2.024 -0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.241 -5.075 -2.080 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.916 -3.933 -0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.004 -4.883 -1.934 1.00 0.00 H new ATOM 377 N GLY A 26 -8.284 -1.102 -3.165 1.00 0.00 N ATOM 378 CA GLY A 26 -9.468 -0.322 -2.843 1.00 0.00 C ATOM 379 C GLY A 26 -10.603 -1.139 -2.212 1.00 0.00 C ATOM 380 O GLY A 26 -11.477 -0.554 -1.576 1.00 0.00 O ATOM 0 H GLY A 26 -7.988 -1.006 -4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.187 0.479 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.837 0.151 -3.753 1.00 0.00 H new ATOM 384 N LYS A 27 -10.625 -2.471 -2.366 1.00 0.00 N ATOM 385 CA LYS A 27 -11.633 -3.321 -1.753 1.00 0.00 C ATOM 386 C LYS A 27 -11.213 -3.693 -0.324 1.00 0.00 C ATOM 387 O LYS A 27 -12.032 -4.209 0.433 1.00 0.00 O ATOM 388 CB LYS A 27 -11.902 -4.514 -2.694 1.00 0.00 C ATOM 389 CG LYS A 27 -12.378 -5.795 -2.001 1.00 0.00 C ATOM 390 CD LYS A 27 -12.703 -6.912 -3.007 1.00 0.00 C ATOM 391 CE LYS A 27 -14.095 -6.716 -3.630 1.00 0.00 C ATOM 392 NZ LYS A 27 -14.436 -7.784 -4.593 1.00 0.00 N ATOM 0 H LYS A 27 -9.939 -2.982 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.585 -2.804 -1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.651 -4.216 -3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.988 -4.736 -3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.608 -6.141 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.264 -5.576 -1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.949 -6.926 -3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.659 -7.879 -2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.844 -6.691 -2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.132 -5.750 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.383 -7.608 -4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.738 -7.793 -5.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.428 -8.704 -4.108 1.00 0.00 H new ATOM 406 N LEU A 28 -9.949 -3.479 0.060 1.00 0.00 N ATOM 407 CA LEU A 28 -9.450 -3.947 1.327 1.00 0.00 C ATOM 408 C LEU A 28 -10.103 -3.217 2.494 1.00 0.00 C ATOM 409 O LEU A 28 -10.151 -1.987 2.561 1.00 0.00 O ATOM 410 CB LEU A 28 -7.940 -3.770 1.429 1.00 0.00 C ATOM 411 CG LEU A 28 -7.049 -4.614 0.508 1.00 0.00 C ATOM 412 CD1 LEU A 28 -6.229 -5.546 1.383 1.00 0.00 C ATOM 413 CD2 LEU A 28 -7.787 -5.486 -0.506 1.00 0.00 C ATOM 0 H LEU A 28 -9.261 -2.980 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.699 -5.007 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.714 -2.720 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.649 -3.979 2.458 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.460 -3.901 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.584 -6.161 0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.617 -4.958 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.897 -6.189 1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.064 -6.039 -1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.435 -6.187 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.390 -4.854 -1.158 1.00 0.00 H new ATOM 425 N GLN A 29 -10.531 -4.020 3.459 1.00 0.00 N ATOM 426 CA GLN A 29 -11.094 -3.565 4.714 1.00 0.00 C ATOM 427 C GLN A 29 -10.094 -2.666 5.449 1.00 0.00 C ATOM 428 O GLN A 29 -9.090 -3.146 5.970 1.00 0.00 O ATOM 429 CB GLN A 29 -11.578 -4.774 5.525 1.00 0.00 C ATOM 430 CG GLN A 29 -10.430 -5.712 5.900 1.00 0.00 C ATOM 431 CD GLN A 29 -10.884 -7.164 5.963 1.00 0.00 C ATOM 432 OE1 GLN A 29 -10.782 -7.888 4.979 1.00 0.00 O ATOM 433 NE2 GLN A 29 -11.404 -7.601 7.106 1.00 0.00 N ATOM 0 H GLN A 29 -10.493 -5.036 3.383 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.972 -2.942 4.542 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.073 -4.427 6.432 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.321 -5.324 4.947 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.627 -5.614 5.170 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.020 -5.417 6.866 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.475 -6.973 7.907 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.732 -8.564 7.182 1.00 0.00 H new ATOM 442 N GLY A 30 -10.360 -1.357 5.475 1.00 0.00 N ATOM 443 CA GLY A 30 -9.544 -0.383 6.188 1.00 0.00 C ATOM 444 C GLY A 30 -8.965 0.692 5.281 1.00 0.00 C ATOM 445 O GLY A 30 -8.615 1.759 5.778 1.00 0.00 O ATOM 0 H GLY A 30 -11.159 -0.944 4.994 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.148 0.090 6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.729 -0.901 6.693 1.00 0.00 H new ATOM 449 N VAL A 31 -8.842 0.433 3.977 1.00 0.00 N ATOM 450 CA VAL A 31 -8.194 1.361 3.079 1.00 0.00 C ATOM 451 C VAL A 31 -9.166 2.493 2.754 1.00 0.00 C ATOM 452 O VAL A 31 -10.299 2.250 2.344 1.00 0.00 O ATOM 453 CB VAL A 31 -7.734 0.572 1.842 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.521 1.470 0.627 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.437 -0.176 2.165 1.00 0.00 C ATOM 0 H VAL A 31 -9.187 -0.416 3.529 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.313 1.825 3.523 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.525 -0.134 1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.197 0.865 -0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.456 1.972 0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.758 2.215 0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.111 -0.735 1.288 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.665 0.540 2.446 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.611 -0.866 2.991 1.00 0.00 H new ATOM 465 N GLN A 32 -8.707 3.732 2.940 1.00 0.00 N ATOM 466 CA GLN A 32 -9.414 4.936 2.538 1.00 0.00 C ATOM 467 C GLN A 32 -9.006 5.292 1.104 1.00 0.00 C ATOM 468 O GLN A 32 -9.876 5.496 0.260 1.00 0.00 O ATOM 469 CB GLN A 32 -9.166 6.061 3.553 1.00 0.00 C ATOM 470 CG GLN A 32 -10.359 6.341 4.476 1.00 0.00 C ATOM 471 CD GLN A 32 -11.404 7.241 3.822 1.00 0.00 C ATOM 472 OE1 GLN A 32 -11.584 7.228 2.609 1.00 0.00 O ATOM 473 NE2 GLN A 32 -12.097 8.051 4.618 1.00 0.00 N ATOM 0 H GLN A 32 -7.810 3.924 3.386 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.492 4.775 2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.300 5.802 4.163 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.914 6.974 3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.824 5.397 4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.003 6.810 5.393 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.929 8.043 5.624 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.796 8.679 4.222 1.00 0.00 H new ATOM 482 N ARG A 33 -7.700 5.350 0.794 1.00 0.00 N ATOM 483 CA ARG A 33 -7.255 5.641 -0.567 1.00 0.00 C ATOM 484 C ARG A 33 -5.865 5.047 -0.814 1.00 0.00 C ATOM 485 O ARG A 33 -5.149 4.732 0.139 1.00 0.00 O ATOM 486 CB ARG A 33 -7.320 7.161 -0.800 1.00 0.00 C ATOM 487 CG ARG A 33 -7.244 7.580 -2.276 1.00 0.00 C ATOM 488 CD ARG A 33 -7.871 8.973 -2.424 1.00 0.00 C ATOM 489 NE ARG A 33 -7.739 9.493 -3.795 1.00 0.00 N ATOM 490 CZ ARG A 33 -8.395 10.568 -4.268 1.00 0.00 C ATOM 491 NH1 ARG A 33 -9.255 11.225 -3.482 1.00 0.00 N ATOM 492 NH2 ARG A 33 -8.184 10.983 -5.523 1.00 0.00 N ATOM 0 H ARG A 33 -6.946 5.200 1.464 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.915 5.170 -1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.248 7.542 -0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.502 7.635 -0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.207 7.595 -2.612 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.772 6.860 -2.901 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.926 8.927 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.393 9.662 -1.727 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.107 9.005 -4.430 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.413 10.911 -2.525 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.753 12.040 -3.840 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.526 10.484 -6.121 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.682 11.798 -5.881 1.00 0.00 H new ATOM 506 N ILE A 34 -5.504 4.887 -2.093 1.00 0.00 N ATOM 507 CA ILE A 34 -4.235 4.336 -2.555 1.00 0.00 C ATOM 508 C ILE A 34 -3.762 5.098 -3.793 1.00 0.00 C ATOM 509 O ILE A 34 -4.588 5.492 -4.615 1.00 0.00 O ATOM 510 CB ILE A 34 -4.365 2.819 -2.814 1.00 0.00 C ATOM 511 CG1 ILE A 34 -3.023 2.285 -3.339 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.495 2.435 -3.793 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.818 0.792 -3.089 1.00 0.00 C ATOM 0 H ILE A 34 -6.118 5.151 -2.863 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.479 4.460 -1.780 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.631 2.363 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.959 2.478 -4.410 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.212 2.839 -2.867 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.516 1.352 -3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.452 2.773 -3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.316 2.908 -4.758 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.850 0.486 -3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.849 0.595 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.608 0.228 -3.585 1.00 0.00 H new ATOM 525 N LYS A 35 -2.445 5.324 -3.901 1.00 0.00 N ATOM 526 CA LYS A 35 -1.789 5.955 -5.035 1.00 0.00 C ATOM 527 C LYS A 35 -0.411 5.294 -5.207 1.00 0.00 C ATOM 528 O LYS A 35 0.438 5.430 -4.324 1.00 0.00 O ATOM 529 CB LYS A 35 -1.735 7.453 -4.714 1.00 0.00 C ATOM 530 CG LYS A 35 -0.801 8.297 -5.590 1.00 0.00 C ATOM 531 CD LYS A 35 0.404 8.763 -4.760 1.00 0.00 C ATOM 532 CE LYS A 35 1.139 9.898 -5.483 1.00 0.00 C ATOM 533 NZ LYS A 35 2.279 10.409 -4.697 1.00 0.00 N ATOM 0 H LYS A 35 -1.789 5.058 -3.167 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.309 5.832 -5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.743 7.858 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.429 7.570 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.462 7.713 -6.445 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.338 9.159 -5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.070 9.103 -3.780 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.084 7.928 -4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.496 9.541 -6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.442 10.712 -5.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.747 11.175 -5.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.936 10.774 -3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.958 9.639 -4.529 1.00 0.00 H new ATOM 547 N VAL A 36 -0.197 4.558 -6.306 1.00 0.00 N ATOM 548 CA VAL A 36 0.988 3.730 -6.559 1.00 0.00 C ATOM 549 C VAL A 36 1.802 4.308 -7.721 1.00 0.00 C ATOM 550 O VAL A 36 1.584 3.975 -8.885 1.00 0.00 O ATOM 551 CB VAL A 36 0.564 2.273 -6.838 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.753 1.348 -7.144 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.166 1.683 -5.628 1.00 0.00 C ATOM 0 H VAL A 36 -0.870 4.522 -7.071 1.00 0.00 H new ATOM 0 HA VAL A 36 1.624 3.733 -5.674 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.084 2.321 -7.713 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.389 0.338 -7.331 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.280 1.713 -8.025 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.434 1.337 -6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.457 0.655 -5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.495 1.698 -4.761 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.056 2.275 -5.416 1.00 0.00 H new ATOM 563 N SER A 37 2.783 5.158 -7.420 1.00 0.00 N ATOM 564 CA SER A 37 3.658 5.751 -8.386 1.00 0.00 C ATOM 565 C SER A 37 4.792 4.790 -8.747 1.00 0.00 C ATOM 566 O SER A 37 5.919 4.956 -8.278 1.00 0.00 O ATOM 567 CB SER A 37 4.164 7.019 -7.717 1.00 0.00 C ATOM 568 OG SER A 37 3.079 7.851 -7.346 1.00 0.00 O ATOM 0 H SER A 37 2.983 5.451 -6.464 1.00 0.00 H new ATOM 0 HA SER A 37 3.161 5.975 -9.330 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.751 6.763 -6.835 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.826 7.556 -8.396 1.00 0.00 H new ATOM 0 HG SER A 37 3.421 8.662 -6.915 1.00 0.00 H new ATOM 574 N LEU A 38 4.513 3.802 -9.602 1.00 0.00 N ATOM 575 CA LEU A 38 5.519 2.883 -10.119 1.00 0.00 C ATOM 576 C LEU A 38 6.756 3.622 -10.630 1.00 0.00 C ATOM 577 O LEU A 38 7.876 3.211 -10.338 1.00 0.00 O ATOM 578 CB LEU A 38 4.906 2.024 -11.232 1.00 0.00 C ATOM 579 CG LEU A 38 5.116 0.519 -11.041 1.00 0.00 C ATOM 580 CD1 LEU A 38 6.603 0.142 -11.046 1.00 0.00 C ATOM 581 CD2 LEU A 38 4.419 -0.029 -9.790 1.00 0.00 C ATOM 0 H LEU A 38 3.573 3.620 -9.955 1.00 0.00 H new ATOM 0 HA LEU A 38 5.845 2.240 -9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.837 2.228 -11.287 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.337 2.323 -12.187 1.00 0.00 H new ATOM 0 HG LEU A 38 4.644 0.044 -11.901 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.706 -0.934 -10.908 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.048 0.430 -11.999 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.113 0.662 -10.235 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.605 -1.100 -9.710 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.810 0.474 -8.906 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.346 0.149 -9.864 1.00 0.00 H new ATOM 593 N ASP A 39 6.553 4.735 -11.338 1.00 0.00 N ATOM 594 CA ASP A 39 7.582 5.681 -11.762 1.00 0.00 C ATOM 595 C ASP A 39 8.570 5.933 -10.634 1.00 0.00 C ATOM 596 O ASP A 39 9.786 5.863 -10.796 1.00 0.00 O ATOM 597 CB ASP A 39 6.937 7.043 -12.078 1.00 0.00 C ATOM 598 CG ASP A 39 5.679 6.934 -12.926 1.00 0.00 C ATOM 599 OD1 ASP A 39 4.722 6.313 -12.405 1.00 0.00 O ATOM 600 OD2 ASP A 39 5.699 7.458 -14.059 1.00 0.00 O ATOM 0 H ASP A 39 5.621 5.013 -11.645 1.00 0.00 H new ATOM 0 HA ASP A 39 8.081 5.257 -12.633 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.693 7.547 -11.143 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.663 7.669 -12.597 1.00 0.00 H new ATOM 605 N ASN A 40 7.992 6.276 -9.483 1.00 0.00 N ATOM 606 CA ASN A 40 8.706 6.690 -8.301 1.00 0.00 C ATOM 607 C ASN A 40 9.223 5.463 -7.539 1.00 0.00 C ATOM 608 O ASN A 40 10.048 5.593 -6.640 1.00 0.00 O ATOM 609 CB ASN A 40 7.781 7.538 -7.423 1.00 0.00 C ATOM 610 CG ASN A 40 8.552 8.555 -6.593 1.00 0.00 C ATOM 611 OD1 ASN A 40 8.720 8.398 -5.388 1.00 0.00 O ATOM 612 ND2 ASN A 40 8.984 9.641 -7.228 1.00 0.00 N ATOM 0 H ASN A 40 6.980 6.269 -9.356 1.00 0.00 H new ATOM 0 HA ASN A 40 9.568 7.293 -8.584 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.060 8.058 -8.054 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.213 6.886 -6.760 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.471 10.374 -6.712 1.00 0.00 H new ATOM 0 HD22 ASN A 40 8.828 9.741 -8.231 1.00 0.00 H new ATOM 619 N GLN A 41 8.715 4.274 -7.896 1.00 0.00 N ATOM 620 CA GLN A 41 9.029 2.975 -7.313 1.00 0.00 C ATOM 621 C GLN A 41 8.583 2.947 -5.868 1.00 0.00 C ATOM 622 O GLN A 41 9.258 2.374 -5.011 1.00 0.00 O ATOM 623 CB GLN A 41 10.514 2.646 -7.467 1.00 0.00 C ATOM 624 CG GLN A 41 10.898 2.883 -8.918 1.00 0.00 C ATOM 625 CD GLN A 41 12.369 2.583 -9.175 1.00 0.00 C ATOM 626 OE1 GLN A 41 13.012 1.873 -8.407 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.928 3.153 -10.237 1.00 0.00 N ATOM 0 H GLN A 41 8.031 4.197 -8.648 1.00 0.00 H new ATOM 0 HA GLN A 41 8.484 2.199 -7.850 1.00 0.00 H new ATOM 0 HB2 GLN A 41 11.114 3.272 -6.807 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.706 1.611 -7.186 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.282 2.256 -9.563 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.687 3.919 -9.184 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.367 3.738 -10.856 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.918 3.006 -10.433 1.00 0.00 H new ATOM 636 N GLU A 42 7.468 3.633 -5.639 1.00 0.00 N ATOM 637 CA GLU A 42 6.974 4.014 -4.322 1.00 0.00 C ATOM 638 C GLU A 42 5.457 4.242 -4.377 1.00 0.00 C ATOM 639 O GLU A 42 4.942 4.725 -5.386 1.00 0.00 O ATOM 640 CB GLU A 42 7.739 5.274 -3.871 1.00 0.00 C ATOM 641 CG GLU A 42 8.167 5.239 -2.398 1.00 0.00 C ATOM 642 CD GLU A 42 7.031 5.547 -1.443 1.00 0.00 C ATOM 643 OE1 GLU A 42 6.357 6.579 -1.672 1.00 0.00 O ATOM 644 OE2 GLU A 42 6.893 4.792 -0.459 1.00 0.00 O ATOM 0 H GLU A 42 6.861 3.951 -6.395 1.00 0.00 H new ATOM 0 HA GLU A 42 7.146 3.221 -3.594 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.625 5.394 -4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.111 6.149 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.572 4.254 -2.166 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.971 5.959 -2.242 1.00 0.00 H new ATOM 651 N ALA A 43 4.738 3.887 -3.308 1.00 0.00 N ATOM 652 CA ALA A 43 3.291 4.028 -3.205 1.00 0.00 C ATOM 653 C ALA A 43 2.921 4.714 -1.898 1.00 0.00 C ATOM 654 O ALA A 43 3.697 4.727 -0.944 1.00 0.00 O ATOM 655 CB ALA A 43 2.633 2.652 -3.272 1.00 0.00 C ATOM 0 H ALA A 43 5.161 3.484 -2.472 1.00 0.00 H new ATOM 0 HA ALA A 43 2.936 4.638 -4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.551 2.762 -3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.882 2.175 -4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.995 2.035 -2.449 1.00 0.00 H new ATOM 661 N THR A 44 1.735 5.318 -1.835 1.00 0.00 N ATOM 662 CA THR A 44 1.268 6.051 -0.690 1.00 0.00 C ATOM 663 C THR A 44 -0.207 5.716 -0.511 1.00 0.00 C ATOM 664 O THR A 44 -0.995 5.881 -1.445 1.00 0.00 O ATOM 665 CB THR A 44 1.547 7.528 -0.954 1.00 0.00 C ATOM 666 OG1 THR A 44 2.953 7.708 -0.964 1.00 0.00 O ATOM 667 CG2 THR A 44 0.906 8.394 0.120 1.00 0.00 C ATOM 0 H THR A 44 1.066 5.303 -2.605 1.00 0.00 H new ATOM 0 HA THR A 44 1.772 5.791 0.241 1.00 0.00 H new ATOM 0 HB THR A 44 1.121 7.826 -1.912 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.270 7.758 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.116 9.444 -0.086 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.172 8.233 0.122 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.314 8.126 1.095 1.00 0.00 H new ATOM 675 N ILE A 45 -0.549 5.170 0.658 1.00 0.00 N ATOM 676 CA ILE A 45 -1.863 4.657 0.984 1.00 0.00 C ATOM 677 C ILE A 45 -2.348 5.346 2.252 1.00 0.00 C ATOM 678 O ILE A 45 -1.537 5.923 2.972 1.00 0.00 O ATOM 679 CB ILE A 45 -1.714 3.142 1.145 1.00 0.00 C ATOM 680 CG1 ILE A 45 -1.488 2.592 -0.267 1.00 0.00 C ATOM 681 CG2 ILE A 45 -2.944 2.469 1.770 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.702 1.294 -0.286 1.00 0.00 C ATOM 0 H ILE A 45 0.114 5.074 1.427 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.606 4.855 0.212 1.00 0.00 H new ATOM 0 HB ILE A 45 -0.889 2.931 1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -2.454 2.431 -0.746 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.959 3.338 -0.860 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -2.769 1.397 1.854 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.123 2.886 2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.815 2.646 1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.577 0.959 -1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.278 1.455 0.164 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.241 0.534 0.280 1.00 0.00 H new ATOM 694 N VAL A 46 -3.651 5.284 2.529 1.00 0.00 N ATOM 695 CA VAL A 46 -4.235 5.788 3.758 1.00 0.00 C ATOM 696 C VAL A 46 -5.176 4.721 4.310 1.00 0.00 C ATOM 697 O VAL A 46 -6.008 4.195 3.569 1.00 0.00 O ATOM 698 CB VAL A 46 -4.829 7.185 3.557 1.00 0.00 C ATOM 699 CG1 VAL A 46 -5.954 7.161 2.563 1.00 0.00 C ATOM 700 CG2 VAL A 46 -5.286 7.829 4.870 1.00 0.00 C ATOM 0 H VAL A 46 -4.335 4.875 1.892 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.483 5.956 4.529 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.025 7.804 3.159 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.354 8.168 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.584 6.800 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.741 6.498 2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.698 8.817 4.666 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.050 7.206 5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.435 7.923 5.545 1.00 0.00 H new ATOM 710 N TYR A 47 -4.996 4.350 5.579 1.00 0.00 N ATOM 711 CA TYR A 47 -5.803 3.351 6.273 1.00 0.00 C ATOM 712 C TYR A 47 -5.729 3.615 7.775 1.00 0.00 C ATOM 713 O TYR A 47 -5.002 4.516 8.192 1.00 0.00 O ATOM 714 CB TYR A 47 -5.359 1.921 5.911 1.00 0.00 C ATOM 715 CG TYR A 47 -3.970 1.506 6.370 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.678 1.385 7.741 1.00 0.00 C ATOM 717 CD2 TYR A 47 -3.016 1.071 5.433 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.390 1.060 8.169 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.792 0.540 5.875 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.463 0.582 7.240 1.00 0.00 C ATOM 721 OH TYR A 47 -0.297 0.056 7.696 1.00 0.00 O ATOM 0 H TYR A 47 -4.264 4.749 6.167 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.842 3.434 5.954 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.081 1.222 6.333 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.407 1.813 4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.459 1.545 8.470 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.223 1.145 4.376 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.113 1.177 9.206 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.106 0.100 5.166 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.080 -0.751 7.184 1.00 0.00 H new ATOM 731 N GLN A 48 -6.447 2.818 8.581 1.00 0.00 N ATOM 732 CA GLN A 48 -6.349 2.817 10.034 1.00 0.00 C ATOM 733 C GLN A 48 -6.070 1.419 10.621 1.00 0.00 C ATOM 734 O GLN A 48 -6.638 0.436 10.139 1.00 0.00 O ATOM 735 CB GLN A 48 -7.635 3.379 10.634 1.00 0.00 C ATOM 736 CG GLN A 48 -8.854 3.034 9.788 1.00 0.00 C ATOM 737 CD GLN A 48 -10.165 3.376 10.487 1.00 0.00 C ATOM 738 OE1 GLN A 48 -10.299 3.208 11.694 1.00 0.00 O ATOM 739 NE2 GLN A 48 -11.151 3.862 9.738 1.00 0.00 N ATOM 0 H GLN A 48 -7.125 2.144 8.225 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.498 3.445 10.296 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.769 2.984 11.641 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.551 4.462 10.725 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.799 3.572 8.842 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.839 1.970 9.551 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -11.013 3.992 8.736 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -12.045 4.105 10.166 1.00 0.00 H new ATOM 748 N PRO A 49 -5.246 1.325 11.684 1.00 0.00 N ATOM 749 CA PRO A 49 -4.914 0.085 12.374 1.00 0.00 C ATOM 750 C PRO A 49 -6.105 -0.399 13.204 1.00 0.00 C ATOM 751 O PRO A 49 -6.100 -0.327 14.433 1.00 0.00 O ATOM 752 CB PRO A 49 -3.709 0.424 13.259 1.00 0.00 C ATOM 753 CG PRO A 49 -3.951 1.887 13.607 1.00 0.00 C ATOM 754 CD PRO A 49 -4.522 2.427 12.299 1.00 0.00 C ATOM 0 HA PRO A 49 -4.678 -0.724 11.682 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.671 -0.203 14.150 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.766 0.284 12.730 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.650 2.000 14.436 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.031 2.397 13.893 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.185 3.273 12.484 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.726 2.783 11.645 1.00 0.00 H new ATOM 762 N HIS A 50 -7.136 -0.892 12.522 1.00 0.00 N ATOM 763 CA HIS A 50 -8.290 -1.535 13.135 1.00 0.00 C ATOM 764 C HIS A 50 -8.804 -2.612 12.191 1.00 0.00 C ATOM 765 O HIS A 50 -8.899 -3.777 12.564 1.00 0.00 O ATOM 766 CB HIS A 50 -9.386 -0.505 13.461 1.00 0.00 C ATOM 767 CG HIS A 50 -9.513 -0.213 14.934 1.00 0.00 C ATOM 768 ND1 HIS A 50 -8.474 0.016 15.807 1.00 0.00 N ATOM 769 CD2 HIS A 50 -10.671 -0.236 15.666 1.00 0.00 C ATOM 770 CE1 HIS A 50 -8.999 0.137 17.038 1.00 0.00 C ATOM 771 NE2 HIS A 50 -10.335 -0.007 17.003 1.00 0.00 N ATOM 0 H HIS A 50 -7.191 -0.853 11.504 1.00 0.00 H new ATOM 0 HA HIS A 50 -7.997 -1.994 14.079 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -9.171 0.423 12.931 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.342 -0.872 13.087 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.486 0.082 15.564 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.666 -0.402 15.279 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -8.426 0.324 17.934 1.00 0.00 H new ATOM 779 N LEU A 51 -9.133 -2.217 10.959 1.00 0.00 N ATOM 780 CA LEU A 51 -9.632 -3.153 9.974 1.00 0.00 C ATOM 781 C LEU A 51 -8.461 -3.912 9.352 1.00 0.00 C ATOM 782 O LEU A 51 -8.633 -5.068 8.970 1.00 0.00 O ATOM 783 CB LEU A 51 -10.449 -2.419 8.906 1.00 0.00 C ATOM 784 CG LEU A 51 -11.752 -1.778 9.421 1.00 0.00 C ATOM 785 CD1 LEU A 51 -11.541 -0.367 9.988 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.759 -1.681 8.271 1.00 0.00 C ATOM 0 H LEU A 51 -9.060 -1.255 10.629 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.293 -3.872 10.458 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.827 -1.641 8.463 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.695 -3.121 8.110 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.118 -2.415 10.226 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -12.494 0.032 10.335 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.841 -0.411 10.822 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.138 0.281 9.210 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.682 -1.228 8.633 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -12.342 -1.067 7.473 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.971 -2.679 7.888 1.00 0.00 H new ATOM 798 N ILE A 52 -7.285 -3.276 9.250 1.00 0.00 N ATOM 799 CA ILE A 52 -6.111 -3.863 8.643 1.00 0.00 C ATOM 800 C ILE A 52 -4.994 -3.958 9.674 1.00 0.00 C ATOM 801 O ILE A 52 -4.822 -3.055 10.491 1.00 0.00 O ATOM 802 CB ILE A 52 -5.744 -3.073 7.386 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.810 -3.844 6.447 1.00 0.00 C ATOM 804 CG2 ILE A 52 -5.098 -1.743 7.740 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.423 -5.169 5.999 1.00 0.00 C ATOM 0 H ILE A 52 -7.134 -2.328 9.595 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.303 -4.885 8.317 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.685 -2.901 6.863 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.588 -3.232 5.573 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.863 -4.034 6.952 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.849 -1.205 6.826 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.792 -1.148 8.333 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.189 -1.921 8.315 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.729 -5.685 5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.621 -5.792 6.871 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.357 -4.978 5.471 1.00 0.00 H new ATOM 817 N SER A 53 -4.189 -5.021 9.613 1.00 0.00 N ATOM 818 CA SER A 53 -3.166 -5.322 10.610 1.00 0.00 C ATOM 819 C SER A 53 -1.868 -4.544 10.399 1.00 0.00 C ATOM 820 O SER A 53 -0.787 -5.020 10.740 1.00 0.00 O ATOM 821 CB SER A 53 -2.894 -6.813 10.614 1.00 0.00 C ATOM 822 OG SER A 53 -4.108 -7.530 10.526 1.00 0.00 O ATOM 0 H SER A 53 -4.232 -5.705 8.858 1.00 0.00 H new ATOM 0 HA SER A 53 -3.554 -5.005 11.578 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.247 -7.074 9.777 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.364 -7.091 11.525 1.00 0.00 H new ATOM 0 HG SER A 53 -3.921 -8.492 10.528 1.00 0.00 H new ATOM 828 N VAL A 54 -1.994 -3.368 9.792 1.00 0.00 N ATOM 829 CA VAL A 54 -0.977 -2.408 9.422 1.00 0.00 C ATOM 830 C VAL A 54 -0.138 -2.977 8.280 1.00 0.00 C ATOM 831 O VAL A 54 -0.153 -2.489 7.150 1.00 0.00 O ATOM 832 CB VAL A 54 -0.210 -1.918 10.674 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.314 -1.999 10.575 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.584 -0.466 10.979 1.00 0.00 C ATOM 0 H VAL A 54 -2.919 -3.034 9.520 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.412 -1.493 9.019 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.512 -2.601 11.468 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.759 -1.633 11.501 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.614 -3.034 10.413 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.657 -1.387 9.741 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.040 -0.128 11.861 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.323 0.163 10.128 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.656 -0.398 11.165 1.00 0.00 H new ATOM 844 N GLU A 55 0.557 -4.059 8.582 1.00 0.00 N ATOM 845 CA GLU A 55 1.476 -4.714 7.687 1.00 0.00 C ATOM 846 C GLU A 55 0.675 -5.440 6.611 1.00 0.00 C ATOM 847 O GLU A 55 1.066 -5.433 5.441 1.00 0.00 O ATOM 848 CB GLU A 55 2.338 -5.663 8.515 1.00 0.00 C ATOM 849 CG GLU A 55 3.702 -5.942 7.874 1.00 0.00 C ATOM 850 CD GLU A 55 4.694 -4.788 7.958 1.00 0.00 C ATOM 851 OE1 GLU A 55 4.345 -3.753 8.564 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.784 -4.966 7.372 1.00 0.00 O ATOM 0 H GLU A 55 0.490 -4.517 9.491 1.00 0.00 H new ATOM 0 HA GLU A 55 2.134 -4.007 7.183 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.489 -5.237 9.507 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.806 -6.605 8.650 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.141 -6.816 8.354 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.550 -6.197 6.825 1.00 0.00 H new ATOM 859 N GLU A 56 -0.446 -6.054 7.025 1.00 0.00 N ATOM 860 CA GLU A 56 -1.276 -6.908 6.185 1.00 0.00 C ATOM 861 C GLU A 56 -1.425 -6.338 4.782 1.00 0.00 C ATOM 862 O GLU A 56 -1.064 -6.996 3.809 1.00 0.00 O ATOM 863 CB GLU A 56 -2.660 -7.100 6.819 1.00 0.00 C ATOM 864 CG GLU A 56 -2.824 -8.510 7.392 1.00 0.00 C ATOM 865 CD GLU A 56 -2.741 -9.564 6.290 1.00 0.00 C ATOM 866 OE1 GLU A 56 -3.344 -9.314 5.222 1.00 0.00 O ATOM 867 OE2 GLU A 56 -2.045 -10.572 6.525 1.00 0.00 O ATOM 0 H GLU A 56 -0.801 -5.963 7.977 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.778 -7.874 6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.803 -6.365 7.611 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.432 -6.918 6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.050 -8.696 8.136 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.783 -8.589 7.903 1.00 0.00 H new ATOM 874 N MET A 57 -1.906 -5.092 4.701 1.00 0.00 N ATOM 875 CA MET A 57 -2.077 -4.354 3.462 1.00 0.00 C ATOM 876 C MET A 57 -0.899 -4.628 2.519 1.00 0.00 C ATOM 877 O MET A 57 -1.053 -5.165 1.422 1.00 0.00 O ATOM 878 CB MET A 57 -2.216 -2.857 3.823 1.00 0.00 C ATOM 879 CG MET A 57 -3.411 -2.177 3.148 1.00 0.00 C ATOM 880 SD MET A 57 -3.141 -1.290 1.592 1.00 0.00 S ATOM 881 CE MET A 57 -2.126 -2.419 0.625 1.00 0.00 C ATOM 0 H MET A 57 -2.193 -4.562 5.524 1.00 0.00 H new ATOM 0 HA MET A 57 -2.974 -4.671 2.930 1.00 0.00 H new ATOM 0 HB2 MET A 57 -2.315 -2.759 4.904 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.302 -2.336 3.538 1.00 0.00 H new ATOM 0 HG2 MET A 57 -4.167 -2.941 2.966 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.836 -1.471 3.862 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.154 -2.126 -0.424 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.098 -2.383 0.985 1.00 0.00 H new ATOM 0 HE3 MET A 57 -2.511 -3.434 0.728 1.00 0.00 H new ATOM 891 N LYS A 58 0.301 -4.278 2.972 1.00 0.00 N ATOM 892 CA LYS A 58 1.500 -4.405 2.175 1.00 0.00 C ATOM 893 C LYS A 58 1.860 -5.883 1.998 1.00 0.00 C ATOM 894 O LYS A 58 2.498 -6.261 1.017 1.00 0.00 O ATOM 895 CB LYS A 58 2.613 -3.578 2.837 1.00 0.00 C ATOM 896 CG LYS A 58 3.646 -2.997 1.856 1.00 0.00 C ATOM 897 CD LYS A 58 4.551 -3.947 1.075 1.00 0.00 C ATOM 898 CE LYS A 58 5.436 -4.854 1.935 1.00 0.00 C ATOM 899 NZ LYS A 58 4.701 -5.931 2.581 1.00 0.00 N ATOM 0 H LYS A 58 0.462 -3.898 3.905 1.00 0.00 H new ATOM 0 HA LYS A 58 1.349 -4.012 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.158 -2.758 3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.132 -4.205 3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.104 -2.390 1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.289 -2.321 2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.929 -4.573 0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.191 -3.357 0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.220 -5.282 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.929 -4.251 2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.369 -6.654 2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.167 -5.551 3.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.042 -6.359 1.900 1.00 0.00 H new ATOM 913 N LYS A 59 1.592 -6.751 2.973 1.00 0.00 N ATOM 914 CA LYS A 59 1.879 -8.164 2.788 1.00 0.00 C ATOM 915 C LYS A 59 1.023 -8.770 1.673 1.00 0.00 C ATOM 916 O LYS A 59 1.489 -9.653 0.956 1.00 0.00 O ATOM 917 CB LYS A 59 1.783 -8.935 4.112 1.00 0.00 C ATOM 918 CG LYS A 59 2.749 -8.452 5.211 1.00 0.00 C ATOM 919 CD LYS A 59 4.216 -8.352 4.751 1.00 0.00 C ATOM 920 CE LYS A 59 5.221 -9.135 5.603 1.00 0.00 C ATOM 921 NZ LYS A 59 6.479 -9.332 4.847 1.00 0.00 N ATOM 0 H LYS A 59 1.187 -6.505 3.876 1.00 0.00 H new ATOM 0 HA LYS A 59 2.914 -8.257 2.458 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.762 -8.861 4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.975 -9.990 3.917 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.422 -7.474 5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.690 -9.134 6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.283 -8.706 3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.508 -7.302 4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.424 -8.596 6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.799 -10.101 5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.229 -9.646 5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.333 -10.053 4.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.760 -8.435 4.401 1.00 0.00 H new ATOM 935 N GLN A 60 -0.184 -8.247 1.444 1.00 0.00 N ATOM 936 CA GLN A 60 -0.993 -8.686 0.325 1.00 0.00 C ATOM 937 C GLN A 60 -0.255 -8.336 -0.963 1.00 0.00 C ATOM 938 O GLN A 60 -0.125 -9.151 -1.870 1.00 0.00 O ATOM 939 CB GLN A 60 -2.385 -8.056 0.390 1.00 0.00 C ATOM 940 CG GLN A 60 -2.995 -8.144 1.799 1.00 0.00 C ATOM 941 CD GLN A 60 -4.434 -8.654 1.850 1.00 0.00 C ATOM 942 OE1 GLN A 60 -5.148 -8.661 0.850 1.00 0.00 O ATOM 943 NE2 GLN A 60 -4.884 -9.080 3.025 1.00 0.00 N ATOM 0 H GLN A 60 -0.613 -7.523 2.020 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.144 -9.765 0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.324 -7.011 0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.042 -8.556 -0.321 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.372 -8.799 2.408 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.960 -7.155 2.256 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.273 -9.065 3.841 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.841 -9.422 3.111 1.00 0.00 H new ATOM 952 N ILE A 61 0.285 -7.119 -1.002 1.00 0.00 N ATOM 953 CA ILE A 61 1.149 -6.674 -2.093 1.00 0.00 C ATOM 954 C ILE A 61 2.341 -7.622 -2.304 1.00 0.00 C ATOM 955 O ILE A 61 2.629 -7.951 -3.454 1.00 0.00 O ATOM 956 CB ILE A 61 1.540 -5.202 -1.934 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.235 -4.377 -1.897 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.494 -4.803 -3.080 1.00 0.00 C ATOM 959 CD1 ILE A 61 0.358 -3.007 -2.548 1.00 0.00 C ATOM 0 H ILE A 61 0.136 -6.415 -0.279 1.00 0.00 H new ATOM 0 HA ILE A 61 0.578 -6.726 -3.020 1.00 0.00 H new ATOM 0 HB ILE A 61 2.083 -5.012 -1.008 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -0.553 -4.938 -2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.075 -4.250 -0.860 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.775 -3.756 -2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.388 -5.425 -3.042 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.993 -4.947 -4.037 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.598 -2.486 -2.484 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.123 -2.426 -2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.637 -3.125 -3.595 1.00 0.00 H new ATOM 971 N GLU A 62 3.017 -8.090 -1.242 1.00 0.00 N ATOM 972 CA GLU A 62 4.063 -9.107 -1.407 1.00 0.00 C ATOM 973 C GLU A 62 3.446 -10.307 -2.142 1.00 0.00 C ATOM 974 O GLU A 62 3.928 -10.737 -3.194 1.00 0.00 O ATOM 975 CB GLU A 62 4.684 -9.549 -0.065 1.00 0.00 C ATOM 976 CG GLU A 62 5.563 -8.456 0.555 1.00 0.00 C ATOM 977 CD GLU A 62 6.097 -8.814 1.940 1.00 0.00 C ATOM 978 OE1 GLU A 62 6.068 -9.994 2.344 1.00 0.00 O ATOM 979 OE2 GLU A 62 6.428 -7.873 2.699 1.00 0.00 O ATOM 0 H GLU A 62 2.862 -7.787 -0.280 1.00 0.00 H new ATOM 0 HA GLU A 62 4.880 -8.677 -1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.889 -9.812 0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.281 -10.448 -0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.404 -8.257 -0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.987 -7.533 0.624 1.00 0.00 H new ATOM 986 N ALA A 63 2.343 -10.806 -1.572 1.00 0.00 N ATOM 987 CA ALA A 63 1.623 -11.994 -2.006 1.00 0.00 C ATOM 988 C ALA A 63 1.127 -11.933 -3.455 1.00 0.00 C ATOM 989 O ALA A 63 1.012 -12.981 -4.085 1.00 0.00 O ATOM 990 CB ALA A 63 0.470 -12.265 -1.037 1.00 0.00 C ATOM 0 H ALA A 63 1.913 -10.367 -0.758 1.00 0.00 H new ATOM 0 HA ALA A 63 2.333 -12.821 -1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -0.073 -13.154 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 63 0.867 -12.424 -0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -0.206 -11.410 -1.028 1.00 0.00 H new ATOM 996 N MET A 64 0.858 -10.742 -4.008 1.00 0.00 N ATOM 997 CA MET A 64 0.571 -10.595 -5.435 1.00 0.00 C ATOM 998 C MET A 64 1.670 -11.242 -6.292 1.00 0.00 C ATOM 999 O MET A 64 1.397 -11.694 -7.401 1.00 0.00 O ATOM 1000 CB MET A 64 0.410 -9.119 -5.828 1.00 0.00 C ATOM 1001 CG MET A 64 -0.738 -8.396 -5.115 1.00 0.00 C ATOM 1002 SD MET A 64 -2.397 -9.097 -5.303 1.00 0.00 S ATOM 1003 CE MET A 64 -3.281 -8.083 -4.096 1.00 0.00 C ATOM 0 H MET A 64 0.834 -9.867 -3.484 1.00 0.00 H new ATOM 0 HA MET A 64 -0.372 -11.109 -5.624 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.342 -8.595 -5.614 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.249 -9.058 -6.904 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.505 -8.359 -4.051 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.763 -7.367 -5.472 1.00 0.00 H new ATOM 0 HE1 MET A 64 -4.331 -8.376 -4.073 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.843 -8.228 -3.109 1.00 0.00 H new ATOM 0 HE3 MET A 64 -3.204 -7.033 -4.377 1.00 0.00 H new ATOM 1013 N GLY A 65 2.901 -11.285 -5.772 1.00 0.00 N ATOM 1014 CA GLY A 65 4.019 -12.014 -6.352 1.00 0.00 C ATOM 1015 C GLY A 65 5.164 -11.071 -6.693 1.00 0.00 C ATOM 1016 O GLY A 65 5.804 -11.230 -7.729 1.00 0.00 O ATOM 0 H GLY A 65 3.148 -10.797 -4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.365 -12.774 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 65 3.691 -12.535 -7.252 1.00 0.00 H new ATOM 1020 N PHE A 66 5.426 -10.094 -5.818 1.00 0.00 N ATOM 1021 CA PHE A 66 6.425 -9.058 -6.046 1.00 0.00 C ATOM 1022 C PHE A 66 7.002 -8.638 -4.696 1.00 0.00 C ATOM 1023 O PHE A 66 6.233 -8.170 -3.861 1.00 0.00 O ATOM 1024 CB PHE A 66 5.761 -7.853 -6.722 1.00 0.00 C ATOM 1025 CG PHE A 66 5.411 -8.080 -8.178 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.439 -8.272 -9.117 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.069 -8.126 -8.597 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.134 -8.464 -10.472 1.00 0.00 C ATOM 1029 CE2 PHE A 66 3.763 -8.289 -9.959 1.00 0.00 C ATOM 1030 CZ PHE A 66 4.795 -8.448 -10.900 1.00 0.00 C ATOM 0 H PHE A 66 4.943 -10.004 -4.924 1.00 0.00 H new ATOM 0 HA PHE A 66 7.220 -9.434 -6.690 1.00 0.00 H new ATOM 0 HB2 PHE A 66 4.853 -7.598 -6.176 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.429 -6.995 -6.649 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.469 -8.272 -8.793 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.274 -8.036 -7.872 1.00 0.00 H new ATOM 0 HE1 PHE A 66 6.928 -8.624 -11.187 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.733 -8.292 -10.283 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.560 -8.558 -11.948 1.00 0.00 H new ATOM 1040 N PRO A 67 8.312 -8.789 -4.443 1.00 0.00 N ATOM 1041 CA PRO A 67 8.893 -8.431 -3.159 1.00 0.00 C ATOM 1042 C PRO A 67 8.762 -6.921 -2.939 1.00 0.00 C ATOM 1043 O PRO A 67 9.409 -6.134 -3.626 1.00 0.00 O ATOM 1044 CB PRO A 67 10.350 -8.902 -3.220 1.00 0.00 C ATOM 1045 CG PRO A 67 10.670 -8.888 -4.715 1.00 0.00 C ATOM 1046 CD PRO A 67 9.336 -9.267 -5.358 1.00 0.00 C ATOM 0 HA PRO A 67 8.388 -8.900 -2.314 1.00 0.00 H new ATOM 0 HB2 PRO A 67 11.010 -8.237 -2.663 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.467 -9.898 -2.794 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.012 -7.907 -5.045 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.456 -9.601 -4.966 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.230 -8.807 -6.340 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.262 -10.345 -5.501 1.00 0.00 H new ATOM 1054 N ALA A 68 7.900 -6.523 -1.999 1.00 0.00 N ATOM 1055 CA ALA A 68 7.618 -5.141 -1.662 1.00 0.00 C ATOM 1056 C ALA A 68 8.205 -4.850 -0.274 1.00 0.00 C ATOM 1057 O ALA A 68 8.941 -5.672 0.267 1.00 0.00 O ATOM 1058 CB ALA A 68 6.096 -4.982 -1.757 1.00 0.00 C ATOM 0 H ALA A 68 7.365 -7.185 -1.437 1.00 0.00 H new ATOM 0 HA ALA A 68 8.076 -4.415 -2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.821 -3.956 -1.513 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.769 -5.214 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.615 -5.663 -1.055 1.00 0.00 H new ATOM 1064 N PHE A 69 7.862 -3.711 0.339 1.00 0.00 N ATOM 1065 CA PHE A 69 8.324 -3.326 1.666 1.00 0.00 C ATOM 1066 C PHE A 69 7.451 -2.205 2.233 1.00 0.00 C ATOM 1067 O PHE A 69 6.860 -1.433 1.484 1.00 0.00 O ATOM 1068 CB PHE A 69 9.806 -2.908 1.651 1.00 0.00 C ATOM 1069 CG PHE A 69 10.746 -3.899 2.312 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.610 -4.192 3.683 1.00 0.00 C ATOM 1071 CD2 PHE A 69 11.785 -4.497 1.573 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.480 -5.108 4.301 1.00 0.00 C ATOM 1073 CE2 PHE A 69 12.674 -5.387 2.199 1.00 0.00 C ATOM 1074 CZ PHE A 69 12.516 -5.701 3.561 1.00 0.00 C ATOM 0 H PHE A 69 7.243 -3.021 -0.087 1.00 0.00 H new ATOM 0 HA PHE A 69 8.236 -4.198 2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 69 10.119 -2.764 0.617 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.904 -1.945 2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.835 -3.712 4.262 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.899 -4.271 0.523 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.351 -5.355 5.344 1.00 0.00 H new ATOM 0 HE2 PHE A 69 13.480 -5.831 1.633 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.191 -6.397 4.037 1.00 0.00 H new ATOM 1084 N VAL A 70 7.356 -2.127 3.561 1.00 0.00 N ATOM 1085 CA VAL A 70 6.741 -1.018 4.278 1.00 0.00 C ATOM 1086 C VAL A 70 7.873 -0.056 4.640 1.00 0.00 C ATOM 1087 O VAL A 70 8.877 -0.498 5.195 1.00 0.00 O ATOM 1088 CB VAL A 70 6.034 -1.554 5.541 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.548 -0.426 6.454 1.00 0.00 C ATOM 1090 CG2 VAL A 70 4.811 -2.395 5.165 1.00 0.00 C ATOM 0 H VAL A 70 7.715 -2.854 4.180 1.00 0.00 H new ATOM 0 HA VAL A 70 5.989 -0.506 3.677 1.00 0.00 H new ATOM 0 HB VAL A 70 6.775 -2.156 6.067 1.00 0.00 H new ATOM 0 HG11 VAL A 70 5.057 -0.852 7.329 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.399 0.176 6.772 1.00 0.00 H new ATOM 0 HG13 VAL A 70 4.841 0.202 5.912 1.00 0.00 H new ATOM 0 HG21 VAL A 70 4.329 -2.762 6.071 1.00 0.00 H new ATOM 0 HG22 VAL A 70 4.107 -1.782 4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 70 5.125 -3.241 4.553 1.00 0.00 H new