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 7 MET CE :methyl -156:sc= -2.68 (180deg=-2.68) USER MOD Set 1.2: A 57 MET CE :methyl 162:sc= -0.378 (180deg=-2.22!) USER MOD Set 2.1: A 18 THR OG1 : rot -26:sc= 0.484 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 6 LYS NZ :NH3+ -136:sc= 1.1 (180deg=-1.08) USER MOD Single : A 8 LYS NZ :NH3+ -175:sc= 1.18 (180deg=0.594) 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) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.61 K(o=1.6,f=-4.2!) USER MOD Single : A 44 THR OG1 : rot -45:sc= 0.0661 USER MOD Single : A 47 TYR OH : rot 28:sc= 0.979 USER MOD Single : A 48 GLN : amide:sc= -0.146 K(o=-0.15,f=-1.3) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 53 SER OG : rot 94:sc= 1.28 USER MOD Single : A 58 LYS NZ :NH3+ 144:sc= 2.21 (180deg=0.307!) USER MOD Single : A 59 LYS NZ :NH3+ -149:sc= 0.15 (180deg=-1.73!) USER MOD Single : A 60 GLN : amide:sc= -0.22 K(o=-0.22,f=-2!) USER MOD Single : A 64 MET CE :methyl -174:sc= 0 (180deg=-0.0259) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.576 7.563 8.141 1.00 0.00 N ATOM 26 CA VAL A 3 -3.149 7.756 8.241 1.00 0.00 C ATOM 27 C VAL A 3 -2.545 7.401 6.886 1.00 0.00 C ATOM 28 O VAL A 3 -2.840 6.340 6.332 1.00 0.00 O ATOM 29 CB VAL A 3 -2.594 6.840 9.336 1.00 0.00 C ATOM 30 CG1 VAL A 3 -1.102 7.110 9.532 1.00 0.00 C ATOM 31 CG2 VAL A 3 -3.328 7.019 10.669 1.00 0.00 C ATOM 0 HA VAL A 3 -2.903 8.786 8.500 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.749 5.812 9.009 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.713 6.455 10.312 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.572 6.918 8.599 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.956 8.150 9.825 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.899 6.349 11.414 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.224 8.050 11.006 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.384 6.786 10.537 1.00 0.00 H new ATOM 41 N VAL A 4 -1.695 8.284 6.366 1.00 0.00 N ATOM 42 CA VAL A 4 -0.963 8.075 5.138 1.00 0.00 C ATOM 43 C VAL A 4 0.203 7.134 5.437 1.00 0.00 C ATOM 44 O VAL A 4 0.904 7.302 6.432 1.00 0.00 O ATOM 45 CB VAL A 4 -0.484 9.439 4.618 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.573 9.273 3.528 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.665 10.242 4.059 1.00 0.00 C ATOM 0 H VAL A 4 -1.498 9.184 6.805 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.583 7.620 4.366 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.042 9.976 5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.893 10.255 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.430 8.734 3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.151 8.712 2.694 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.310 11.206 3.695 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.124 9.691 3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.402 10.401 4.846 1.00 0.00 H new ATOM 57 N LEU A 5 0.407 6.154 4.559 1.00 0.00 N ATOM 58 CA LEU A 5 1.474 5.173 4.631 1.00 0.00 C ATOM 59 C LEU A 5 2.225 5.219 3.305 1.00 0.00 C ATOM 60 O LEU A 5 1.611 5.462 2.263 1.00 0.00 O ATOM 61 CB LEU A 5 0.819 3.817 4.920 1.00 0.00 C ATOM 62 CG LEU A 5 1.699 2.557 4.880 1.00 0.00 C ATOM 63 CD1 LEU A 5 1.854 1.996 3.464 1.00 0.00 C ATOM 64 CD2 LEU A 5 3.040 2.698 5.605 1.00 0.00 C ATOM 0 H LEU A 5 -0.195 6.021 3.746 1.00 0.00 H new ATOM 0 HA LEU A 5 2.199 5.366 5.422 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.363 3.872 5.909 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.010 3.680 4.203 1.00 0.00 H new ATOM 0 HG LEU A 5 1.148 1.815 5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.484 1.107 3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.873 1.733 3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.315 2.748 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.596 1.764 5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.617 3.503 5.149 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.863 2.928 6.656 1.00 0.00 H new ATOM 76 N LYS A 6 3.546 5.024 3.352 1.00 0.00 N ATOM 77 CA LYS A 6 4.425 4.920 2.197 1.00 0.00 C ATOM 78 C LYS A 6 5.057 3.525 2.171 1.00 0.00 C ATOM 79 O LYS A 6 5.605 3.073 3.177 1.00 0.00 O ATOM 80 CB LYS A 6 5.482 6.035 2.245 1.00 0.00 C ATOM 81 CG LYS A 6 5.374 6.932 1.000 1.00 0.00 C ATOM 82 CD LYS A 6 6.723 7.153 0.335 1.00 0.00 C ATOM 83 CE LYS A 6 7.490 8.357 0.893 1.00 0.00 C ATOM 84 NZ LYS A 6 8.848 8.426 0.316 1.00 0.00 N ATOM 0 H LYS A 6 4.047 4.931 4.235 1.00 0.00 H new ATOM 0 HA LYS A 6 3.859 5.050 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.347 6.634 3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.479 5.597 2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.688 6.478 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.948 7.895 1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.331 6.257 0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.573 7.292 -0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.947 9.275 0.669 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.554 8.282 1.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.535 8.636 1.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.085 7.514 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.882 9.177 -0.403 1.00 0.00 H new ATOM 98 N MET A 7 4.975 2.840 1.028 1.00 0.00 N ATOM 99 CA MET A 7 5.533 1.513 0.818 1.00 0.00 C ATOM 100 C MET A 7 6.481 1.532 -0.378 1.00 0.00 C ATOM 101 O MET A 7 6.277 2.299 -1.323 1.00 0.00 O ATOM 102 CB MET A 7 4.406 0.498 0.584 1.00 0.00 C ATOM 103 CG MET A 7 3.408 0.965 -0.481 1.00 0.00 C ATOM 104 SD MET A 7 2.397 -0.316 -1.267 1.00 0.00 S ATOM 105 CE MET A 7 1.625 -1.093 0.166 1.00 0.00 C ATOM 0 H MET A 7 4.504 3.209 0.202 1.00 0.00 H new ATOM 0 HA MET A 7 6.091 1.218 1.707 1.00 0.00 H new ATOM 0 HB2 MET A 7 4.838 -0.456 0.280 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.877 0.324 1.521 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.739 1.694 -0.024 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.962 1.487 -1.261 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.336 -2.113 -0.085 1.00 0.00 H new ATOM 0 HE2 MET A 7 2.332 -1.110 0.996 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.740 -0.526 0.455 1.00 0.00 H new ATOM 115 N LYS A 8 7.465 0.630 -0.352 1.00 0.00 N ATOM 116 CA LYS A 8 8.221 0.261 -1.536 1.00 0.00 C ATOM 117 C LYS A 8 7.506 -0.911 -2.203 1.00 0.00 C ATOM 118 O LYS A 8 6.827 -1.702 -1.537 1.00 0.00 O ATOM 119 CB LYS A 8 9.655 -0.133 -1.156 1.00 0.00 C ATOM 120 CG LYS A 8 10.646 1.031 -1.284 1.00 0.00 C ATOM 121 CD LYS A 8 10.826 1.479 -2.745 1.00 0.00 C ATOM 122 CE LYS A 8 12.259 1.937 -3.051 1.00 0.00 C ATOM 123 NZ LYS A 8 13.188 0.793 -3.171 1.00 0.00 N ATOM 0 H LYS A 8 7.755 0.139 0.494 1.00 0.00 H new ATOM 0 HA LYS A 8 8.281 1.106 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.666 -0.502 -0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.982 -0.954 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.295 1.873 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.611 0.732 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.562 0.655 -3.409 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.135 2.294 -2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.267 2.510 -3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.604 2.604 -2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.159 1.145 -3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.136 0.212 -2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.923 0.216 -3.994 1.00 0.00 H new ATOM 137 N VAL A 9 7.654 -1.017 -3.524 1.00 0.00 N ATOM 138 CA VAL A 9 7.099 -2.102 -4.314 1.00 0.00 C ATOM 139 C VAL A 9 8.203 -2.628 -5.235 1.00 0.00 C ATOM 140 O VAL A 9 8.170 -2.431 -6.449 1.00 0.00 O ATOM 141 CB VAL A 9 5.829 -1.640 -5.061 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.956 -2.876 -5.283 1.00 0.00 C ATOM 143 CG2 VAL A 9 5.001 -0.584 -4.313 1.00 0.00 C ATOM 0 H VAL A 9 8.173 -0.336 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 9 6.770 -2.925 -3.680 1.00 0.00 H new ATOM 0 HB VAL A 9 6.152 -1.168 -5.989 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.046 -2.589 -5.810 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.504 -3.607 -5.877 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.695 -3.315 -4.320 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.128 -0.317 -4.909 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.676 -0.989 -3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.611 0.304 -4.144 1.00 0.00 H new ATOM 153 N GLU A 10 9.210 -3.267 -4.633 1.00 0.00 N ATOM 154 CA GLU A 10 10.419 -3.648 -5.342 1.00 0.00 C ATOM 155 C GLU A 10 10.073 -4.650 -6.452 1.00 0.00 C ATOM 156 O GLU A 10 9.607 -5.751 -6.159 1.00 0.00 O ATOM 157 CB GLU A 10 11.514 -4.165 -4.407 1.00 0.00 C ATOM 158 CG GLU A 10 11.681 -3.400 -3.083 1.00 0.00 C ATOM 159 CD GLU A 10 12.294 -2.010 -3.161 1.00 0.00 C ATOM 160 OE1 GLU A 10 12.457 -1.448 -4.267 1.00 0.00 O ATOM 161 OE2 GLU A 10 12.593 -1.443 -2.086 1.00 0.00 O ATOM 0 H GLU A 10 9.204 -3.530 -3.647 1.00 0.00 H new ATOM 0 HA GLU A 10 10.839 -2.754 -5.804 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.305 -5.210 -4.177 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.464 -4.140 -4.942 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.700 -3.312 -2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.297 -4.005 -2.418 1.00 0.00 H new ATOM 168 N GLY A 11 10.277 -4.272 -7.718 1.00 0.00 N ATOM 169 CA GLY A 11 10.118 -5.174 -8.856 1.00 0.00 C ATOM 170 C GLY A 11 9.049 -4.716 -9.848 1.00 0.00 C ATOM 171 O GLY A 11 9.211 -4.925 -11.049 1.00 0.00 O ATOM 0 H GLY A 11 10.558 -3.327 -7.980 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.072 -5.263 -9.376 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.861 -6.168 -8.489 1.00 0.00 H new ATOM 256 N THR A 18 -0.375 -1.009 -11.452 1.00 0.00 N ATOM 257 CA THR A 18 -0.836 0.182 -10.767 1.00 0.00 C ATOM 258 C THR A 18 -2.319 -0.025 -10.496 1.00 0.00 C ATOM 259 O THR A 18 -2.675 -0.512 -9.432 1.00 0.00 O ATOM 260 CB THR A 18 -0.606 1.413 -11.665 1.00 0.00 C ATOM 261 OG1 THR A 18 -1.094 1.168 -12.975 1.00 0.00 O ATOM 262 CG2 THR A 18 0.873 1.765 -11.770 1.00 0.00 C ATOM 0 HA THR A 18 -0.297 0.351 -9.835 1.00 0.00 H new ATOM 0 HB THR A 18 -1.142 2.244 -11.206 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.084 0.204 -13.153 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.995 2.638 -12.411 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.266 1.986 -10.778 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.418 0.923 -12.196 1.00 0.00 H new ATOM 270 N SER A 19 -3.185 0.279 -11.461 1.00 0.00 N ATOM 271 CA SER A 19 -4.622 0.302 -11.256 1.00 0.00 C ATOM 272 C SER A 19 -5.176 -0.998 -10.709 1.00 0.00 C ATOM 273 O SER A 19 -6.071 -0.980 -9.866 1.00 0.00 O ATOM 274 CB SER A 19 -5.317 0.735 -12.547 1.00 0.00 C ATOM 275 OG SER A 19 -4.567 1.778 -13.141 1.00 0.00 O ATOM 0 H SER A 19 -2.902 0.517 -12.412 1.00 0.00 H new ATOM 0 HA SER A 19 -4.833 1.037 -10.479 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.399 -0.108 -13.233 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.331 1.073 -12.335 1.00 0.00 H new ATOM 0 HG SER A 19 -5.003 2.063 -13.971 1.00 0.00 H new ATOM 281 N THR A 20 -4.607 -2.115 -11.148 1.00 0.00 N ATOM 282 CA THR A 20 -4.856 -3.393 -10.525 1.00 0.00 C ATOM 283 C THR A 20 -4.650 -3.316 -9.014 1.00 0.00 C ATOM 284 O THR A 20 -5.576 -3.579 -8.252 1.00 0.00 O ATOM 285 CB THR A 20 -3.942 -4.435 -11.174 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.301 -4.575 -12.531 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.090 -5.761 -10.441 1.00 0.00 C ATOM 0 H THR A 20 -3.966 -2.152 -11.940 1.00 0.00 H new ATOM 0 HA THR A 20 -5.895 -3.686 -10.679 1.00 0.00 H new ATOM 0 HB THR A 20 -2.901 -4.117 -11.112 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.720 -5.240 -12.956 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.440 -6.505 -10.901 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.811 -5.632 -9.395 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.125 -6.096 -10.501 1.00 0.00 H new ATOM 295 N ILE A 21 -3.433 -2.975 -8.589 1.00 0.00 N ATOM 296 CA ILE A 21 -3.082 -2.834 -7.192 1.00 0.00 C ATOM 297 C ILE A 21 -4.052 -1.843 -6.546 1.00 0.00 C ATOM 298 O ILE A 21 -4.662 -2.178 -5.539 1.00 0.00 O ATOM 299 CB ILE A 21 -1.590 -2.443 -7.087 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.673 -3.672 -7.200 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.209 -1.703 -5.808 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.408 -4.048 -8.652 1.00 0.00 C ATOM 0 H ILE A 21 -2.657 -2.788 -9.224 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.185 -3.768 -6.640 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.447 -1.761 -7.925 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.273 -3.467 -6.699 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.131 -4.516 -6.684 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.144 -1.471 -5.825 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.781 -0.778 -5.739 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.430 -2.331 -4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.244 -4.921 -8.689 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.352 -4.279 -9.146 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.074 -3.214 -9.162 1.00 0.00 H new ATOM 314 N GLU A 22 -4.235 -0.659 -7.133 1.00 0.00 N ATOM 315 CA GLU A 22 -5.044 0.398 -6.556 1.00 0.00 C ATOM 316 C GLU A 22 -6.468 -0.090 -6.307 1.00 0.00 C ATOM 317 O GLU A 22 -6.914 -0.215 -5.172 1.00 0.00 O ATOM 318 CB GLU A 22 -5.041 1.643 -7.455 1.00 0.00 C ATOM 319 CG GLU A 22 -3.644 2.264 -7.581 1.00 0.00 C ATOM 320 CD GLU A 22 -3.691 3.717 -8.034 1.00 0.00 C ATOM 321 OE1 GLU A 22 -4.716 4.095 -8.639 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.700 4.422 -7.749 1.00 0.00 O ATOM 0 H GLU A 22 -3.819 -0.412 -8.031 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.607 0.676 -5.597 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.408 1.374 -8.446 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.731 2.383 -7.050 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.135 2.203 -6.619 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.055 1.684 -8.291 1.00 0.00 H new ATOM 329 N GLY A 23 -7.168 -0.366 -7.400 1.00 0.00 N ATOM 330 CA GLY A 23 -8.527 -0.877 -7.434 1.00 0.00 C ATOM 331 C GLY A 23 -8.707 -2.079 -6.510 1.00 0.00 C ATOM 332 O GLY A 23 -9.625 -2.088 -5.692 1.00 0.00 O ATOM 0 H GLY A 23 -6.780 -0.231 -8.334 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.219 -0.087 -7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.782 -1.162 -8.455 1.00 0.00 H new ATOM 336 N LYS A 24 -7.838 -3.091 -6.625 1.00 0.00 N ATOM 337 CA LYS A 24 -7.895 -4.261 -5.759 1.00 0.00 C ATOM 338 C LYS A 24 -7.849 -3.814 -4.301 1.00 0.00 C ATOM 339 O LYS A 24 -8.722 -4.158 -3.508 1.00 0.00 O ATOM 340 CB LYS A 24 -6.733 -5.222 -6.078 1.00 0.00 C ATOM 341 CG LYS A 24 -6.653 -6.440 -5.147 1.00 0.00 C ATOM 342 CD LYS A 24 -7.753 -7.470 -5.434 1.00 0.00 C ATOM 343 CE LYS A 24 -8.185 -8.151 -4.127 1.00 0.00 C ATOM 344 NZ LYS A 24 -9.027 -9.338 -4.375 1.00 0.00 N ATOM 0 H LYS A 24 -7.086 -3.117 -7.314 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.828 -4.797 -5.934 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.835 -5.570 -7.106 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.794 -4.671 -6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.678 -6.914 -5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.731 -6.108 -4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.609 -6.981 -5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.389 -8.216 -6.140 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.301 -8.445 -3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.734 -7.439 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.297 -9.768 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.884 -9.054 -4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.494 -10.029 -4.941 1.00 0.00 H new ATOM 358 N ILE A 25 -6.807 -3.075 -3.936 1.00 0.00 N ATOM 359 CA ILE A 25 -6.567 -2.667 -2.571 1.00 0.00 C ATOM 360 C ILE A 25 -7.677 -1.742 -2.071 1.00 0.00 C ATOM 361 O ILE A 25 -8.019 -1.776 -0.893 1.00 0.00 O ATOM 362 CB ILE A 25 -5.145 -2.098 -2.492 1.00 0.00 C ATOM 363 CG1 ILE A 25 -4.063 -3.165 -2.700 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.886 -1.233 -1.269 1.00 0.00 C ATOM 365 CD1 ILE A 25 -4.087 -4.216 -1.605 1.00 0.00 C ATOM 0 H ILE A 25 -6.101 -2.742 -4.593 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.610 -3.511 -1.882 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.075 -1.415 -3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.208 -3.645 -3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.083 -2.688 -2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.858 -0.871 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.570 -0.384 -1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.044 -1.823 -0.366 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.305 -4.952 -1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.915 -3.740 -0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.058 -4.712 -1.598 1.00 0.00 H new ATOM 377 N GLY A 26 -8.312 -0.992 -2.968 1.00 0.00 N ATOM 378 CA GLY A 26 -9.499 -0.206 -2.686 1.00 0.00 C ATOM 379 C GLY A 26 -10.651 -1.030 -2.102 1.00 0.00 C ATOM 380 O GLY A 26 -11.547 -0.452 -1.494 1.00 0.00 O ATOM 0 H GLY A 26 -8.002 -0.916 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.241 0.590 -1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.835 0.273 -3.605 1.00 0.00 H new ATOM 384 N LYS A 27 -10.665 -2.361 -2.268 1.00 0.00 N ATOM 385 CA LYS A 27 -11.687 -3.206 -1.712 1.00 0.00 C ATOM 386 C LYS A 27 -11.312 -3.580 -0.271 1.00 0.00 C ATOM 387 O LYS A 27 -12.173 -4.040 0.478 1.00 0.00 O ATOM 388 CB LYS A 27 -11.826 -4.408 -2.657 1.00 0.00 C ATOM 389 CG LYS A 27 -12.820 -5.420 -2.121 1.00 0.00 C ATOM 390 CD LYS A 27 -13.140 -6.523 -3.140 1.00 0.00 C ATOM 391 CE LYS A 27 -14.265 -7.419 -2.596 1.00 0.00 C ATOM 392 NZ LYS A 27 -14.548 -8.579 -3.469 1.00 0.00 N ATOM 0 H LYS A 27 -9.955 -2.867 -2.798 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.657 -2.714 -1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.148 -4.065 -3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.854 -4.884 -2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.420 -5.872 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.741 -4.908 -1.843 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.442 -6.079 -4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.249 -7.120 -3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.991 -7.776 -1.603 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.172 -6.826 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.314 -9.147 -3.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.837 -8.243 -4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.692 -9.163 -3.558 1.00 0.00 H new ATOM 406 N LEU A 28 -10.040 -3.443 0.123 1.00 0.00 N ATOM 407 CA LEU A 28 -9.584 -3.928 1.400 1.00 0.00 C ATOM 408 C LEU A 28 -10.183 -3.123 2.544 1.00 0.00 C ATOM 409 O LEU A 28 -10.156 -1.892 2.571 1.00 0.00 O ATOM 410 CB LEU A 28 -8.063 -3.870 1.508 1.00 0.00 C ATOM 411 CG LEU A 28 -7.238 -4.791 0.599 1.00 0.00 C ATOM 412 CD1 LEU A 28 -6.531 -5.809 1.480 1.00 0.00 C ATOM 413 CD2 LEU A 28 -8.031 -5.582 -0.438 1.00 0.00 C ATOM 0 H LEU A 28 -9.316 -2.995 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.913 -4.965 1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.754 -2.843 1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.793 -4.092 2.541 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.572 -4.130 0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.936 -6.478 0.858 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.879 -5.291 2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.271 -6.389 2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.350 -6.198 -1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.755 -6.221 0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.556 -4.892 -1.099 1.00 0.00 H new ATOM 425 N GLN A 29 -10.661 -3.867 3.533 1.00 0.00 N ATOM 426 CA GLN A 29 -11.190 -3.325 4.766 1.00 0.00 C ATOM 427 C GLN A 29 -10.123 -2.477 5.467 1.00 0.00 C ATOM 428 O GLN A 29 -9.114 -3.004 5.929 1.00 0.00 O ATOM 429 CB GLN A 29 -11.770 -4.463 5.613 1.00 0.00 C ATOM 430 CG GLN A 29 -10.698 -5.457 6.063 1.00 0.00 C ATOM 431 CD GLN A 29 -11.237 -6.881 6.123 1.00 0.00 C ATOM 432 OE1 GLN A 29 -12.028 -7.219 6.996 1.00 0.00 O ATOM 433 NE2 GLN A 29 -10.843 -7.726 5.172 1.00 0.00 N ATOM 0 H GLN A 29 -10.690 -4.886 3.494 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.018 -2.642 4.575 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.265 -4.045 6.489 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.532 -4.989 5.038 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.853 -5.417 5.375 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.324 -5.168 7.045 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.184 -7.418 4.457 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.201 -8.681 5.158 1.00 0.00 H new ATOM 442 N GLY A 30 -10.333 -1.159 5.521 1.00 0.00 N ATOM 443 CA GLY A 30 -9.447 -0.223 6.198 1.00 0.00 C ATOM 444 C GLY A 30 -8.909 0.851 5.267 1.00 0.00 C ATOM 445 O GLY A 30 -8.577 1.938 5.735 1.00 0.00 O ATOM 0 H GLY A 30 -11.139 -0.710 5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.984 0.250 7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.612 -0.770 6.636 1.00 0.00 H new ATOM 449 N VAL A 31 -8.798 0.562 3.971 1.00 0.00 N ATOM 450 CA VAL A 31 -8.237 1.492 3.019 1.00 0.00 C ATOM 451 C VAL A 31 -9.302 2.510 2.617 1.00 0.00 C ATOM 452 O VAL A 31 -10.447 2.145 2.362 1.00 0.00 O ATOM 453 CB VAL A 31 -7.696 0.668 1.842 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.544 1.503 0.573 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.350 0.046 2.232 1.00 0.00 C ATOM 0 H VAL A 31 -9.096 -0.324 3.562 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.412 2.070 3.436 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.420 -0.117 1.622 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.158 0.876 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.515 1.907 0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.850 2.323 0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.964 -0.540 1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.642 0.837 2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.486 -0.602 3.098 1.00 0.00 H new ATOM 465 N GLN A 32 -8.908 3.786 2.560 1.00 0.00 N ATOM 466 CA GLN A 32 -9.750 4.892 2.129 1.00 0.00 C ATOM 467 C GLN A 32 -9.316 5.396 0.752 1.00 0.00 C ATOM 468 O GLN A 32 -10.159 5.606 -0.118 1.00 0.00 O ATOM 469 CB GLN A 32 -9.749 5.991 3.192 1.00 0.00 C ATOM 470 CG GLN A 32 -10.953 5.883 4.139 1.00 0.00 C ATOM 471 CD GLN A 32 -12.215 6.524 3.563 1.00 0.00 C ATOM 472 OE1 GLN A 32 -12.819 5.998 2.634 1.00 0.00 O ATOM 473 NE2 GLN A 32 -12.645 7.654 4.113 1.00 0.00 N ATOM 0 H GLN A 32 -7.967 4.080 2.821 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.779 4.548 2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.827 5.933 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.759 6.966 2.704 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -11.149 4.832 4.353 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.708 6.361 5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -12.128 8.075 4.885 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.493 8.101 3.764 1.00 0.00 H new ATOM 482 N ARG A 33 -8.009 5.590 0.531 1.00 0.00 N ATOM 483 CA ARG A 33 -7.489 6.048 -0.754 1.00 0.00 C ATOM 484 C ARG A 33 -6.140 5.383 -1.025 1.00 0.00 C ATOM 485 O ARG A 33 -5.473 4.945 -0.086 1.00 0.00 O ATOM 486 CB ARG A 33 -7.345 7.584 -0.764 1.00 0.00 C ATOM 487 CG ARG A 33 -7.929 8.213 -2.037 1.00 0.00 C ATOM 488 CD ARG A 33 -9.440 8.457 -1.887 1.00 0.00 C ATOM 489 NE ARG A 33 -10.218 8.001 -3.050 1.00 0.00 N ATOM 490 CZ ARG A 33 -10.188 8.544 -4.279 1.00 0.00 C ATOM 491 NH1 ARG A 33 -9.355 9.558 -4.533 1.00 0.00 N ATOM 492 NH2 ARG A 33 -10.986 8.072 -5.242 1.00 0.00 N ATOM 0 H ARG A 33 -7.290 5.433 1.237 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.190 5.769 -1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.848 8.000 0.109 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.291 7.849 -0.680 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.424 9.156 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.745 7.557 -2.888 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.798 7.944 -0.995 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.616 9.522 -1.735 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.835 7.201 -2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.747 9.915 -3.796 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.327 9.974 -5.464 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.620 7.298 -5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.961 8.486 -6.174 1.00 0.00 H new ATOM 506 N ILE A 34 -5.734 5.356 -2.299 1.00 0.00 N ATOM 507 CA ILE A 34 -4.478 4.789 -2.764 1.00 0.00 C ATOM 508 C ILE A 34 -3.909 5.646 -3.900 1.00 0.00 C ATOM 509 O ILE A 34 -4.680 6.280 -4.618 1.00 0.00 O ATOM 510 CB ILE A 34 -4.681 3.313 -3.157 1.00 0.00 C ATOM 511 CG1 ILE A 34 -3.322 2.680 -3.490 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.676 3.137 -4.320 1.00 0.00 C ATOM 513 CD1 ILE A 34 -3.266 1.207 -3.087 1.00 0.00 C ATOM 0 H ILE A 34 -6.296 5.744 -3.056 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.739 4.799 -1.963 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.123 2.799 -2.303 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.131 2.771 -4.559 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.531 3.227 -2.977 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.779 2.077 -4.553 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.647 3.542 -4.033 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.307 3.667 -5.198 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.288 0.798 -3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.430 1.117 -2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.040 0.654 -3.620 1.00 0.00 H new ATOM 525 N LYS A 35 -2.575 5.712 -4.006 1.00 0.00 N ATOM 526 CA LYS A 35 -1.816 6.305 -5.096 1.00 0.00 C ATOM 527 C LYS A 35 -0.535 5.475 -5.297 1.00 0.00 C ATOM 528 O LYS A 35 0.327 5.474 -4.417 1.00 0.00 O ATOM 529 CB LYS A 35 -1.421 7.750 -4.751 1.00 0.00 C ATOM 530 CG LYS A 35 -2.581 8.757 -4.683 1.00 0.00 C ATOM 531 CD LYS A 35 -3.036 9.034 -3.242 1.00 0.00 C ATOM 532 CE LYS A 35 -4.010 10.222 -3.209 1.00 0.00 C ATOM 533 NZ LYS A 35 -4.392 10.597 -1.829 1.00 0.00 N ATOM 0 H LYS A 35 -1.967 5.326 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.424 6.312 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.908 7.748 -3.789 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.704 8.099 -5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.273 9.693 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.424 8.375 -5.260 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.518 8.148 -2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.170 9.247 -2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.551 11.079 -3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.906 9.970 -3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.049 11.402 -1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.854 9.789 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.541 10.864 -1.294 1.00 0.00 H new ATOM 547 N VAL A 36 -0.388 4.776 -6.426 1.00 0.00 N ATOM 548 CA VAL A 36 0.809 4.010 -6.769 1.00 0.00 C ATOM 549 C VAL A 36 1.647 4.773 -7.798 1.00 0.00 C ATOM 550 O VAL A 36 1.179 5.020 -8.908 1.00 0.00 O ATOM 551 CB VAL A 36 0.409 2.627 -7.311 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.629 1.837 -7.805 1.00 0.00 C ATOM 553 CG2 VAL A 36 -0.280 1.803 -6.220 1.00 0.00 C ATOM 0 H VAL A 36 -1.114 4.727 -7.141 1.00 0.00 H new ATOM 0 HA VAL A 36 1.412 3.870 -5.872 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.270 2.800 -8.146 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.306 0.866 -8.180 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.121 2.390 -8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.328 1.693 -6.981 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.556 0.828 -6.621 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.401 1.670 -5.379 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.176 2.324 -5.882 1.00 0.00 H new ATOM 563 N SER A 37 2.903 5.096 -7.469 1.00 0.00 N ATOM 564 CA SER A 37 3.838 5.731 -8.354 1.00 0.00 C ATOM 565 C SER A 37 4.825 4.683 -8.874 1.00 0.00 C ATOM 566 O SER A 37 5.904 4.479 -8.305 1.00 0.00 O ATOM 567 CB SER A 37 4.525 6.823 -7.545 1.00 0.00 C ATOM 568 OG SER A 37 3.687 7.960 -7.449 1.00 0.00 O ATOM 0 H SER A 37 3.292 4.909 -6.545 1.00 0.00 H new ATOM 0 HA SER A 37 3.358 6.174 -9.227 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.763 6.452 -6.548 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.469 7.096 -8.017 1.00 0.00 H new ATOM 0 HG SER A 37 4.138 8.655 -6.926 1.00 0.00 H new ATOM 574 N LEU A 38 4.467 4.048 -9.996 1.00 0.00 N ATOM 575 CA LEU A 38 5.446 3.348 -10.818 1.00 0.00 C ATOM 576 C LEU A 38 6.535 4.319 -11.286 1.00 0.00 C ATOM 577 O LEU A 38 6.470 5.514 -10.993 1.00 0.00 O ATOM 578 CB LEU A 38 4.771 2.636 -12.009 1.00 0.00 C ATOM 579 CG LEU A 38 4.336 1.189 -11.718 1.00 0.00 C ATOM 580 CD1 LEU A 38 3.959 0.510 -13.034 1.00 0.00 C ATOM 581 CD2 LEU A 38 5.455 0.374 -11.070 1.00 0.00 C ATOM 0 H LEU A 38 3.511 4.007 -10.349 1.00 0.00 H new ATOM 0 HA LEU A 38 5.918 2.576 -10.210 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.897 3.212 -12.313 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.460 2.633 -12.853 1.00 0.00 H new ATOM 0 HG LEU A 38 3.492 1.230 -11.030 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.649 -0.517 -12.838 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.138 1.054 -13.502 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.820 0.508 -13.702 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.104 -0.641 -10.882 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.316 0.343 -11.738 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.744 0.838 -10.127 1.00 0.00 H new ATOM 593 N ASP A 39 7.566 3.770 -11.941 1.00 0.00 N ATOM 594 CA ASP A 39 8.822 4.400 -12.324 1.00 0.00 C ATOM 595 C ASP A 39 9.615 4.745 -11.083 1.00 0.00 C ATOM 596 O ASP A 39 10.681 4.185 -10.838 1.00 0.00 O ATOM 597 CB ASP A 39 8.622 5.660 -13.158 1.00 0.00 C ATOM 598 CG ASP A 39 8.067 5.356 -14.544 1.00 0.00 C ATOM 599 OD1 ASP A 39 6.917 4.868 -14.608 1.00 0.00 O ATOM 600 OD2 ASP A 39 8.812 5.600 -15.518 1.00 0.00 O ATOM 0 H ASP A 39 7.534 2.795 -12.238 1.00 0.00 H new ATOM 0 HA ASP A 39 9.363 3.683 -12.942 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.942 6.333 -12.637 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.574 6.182 -13.257 1.00 0.00 H new ATOM 605 N ASN A 40 9.075 5.672 -10.290 1.00 0.00 N ATOM 606 CA ASN A 40 9.709 6.073 -9.054 1.00 0.00 C ATOM 607 C ASN A 40 9.809 4.880 -8.104 1.00 0.00 C ATOM 608 O ASN A 40 10.673 4.835 -7.230 1.00 0.00 O ATOM 609 CB ASN A 40 8.956 7.212 -8.357 1.00 0.00 C ATOM 610 CG ASN A 40 9.925 8.278 -7.863 1.00 0.00 C ATOM 611 OD1 ASN A 40 10.008 9.362 -8.429 1.00 0.00 O ATOM 612 ND2 ASN A 40 10.670 7.988 -6.800 1.00 0.00 N ATOM 0 H ASN A 40 8.199 6.154 -10.491 1.00 0.00 H new ATOM 0 HA ASN A 40 10.705 6.436 -9.309 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.240 7.657 -9.048 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.385 6.816 -7.517 1.00 0.00 H new ATOM 0 HD21 ASN A 40 11.330 8.676 -6.437 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.581 7.078 -6.348 1.00 0.00 H new ATOM 619 N GLN A 41 8.863 3.951 -8.272 1.00 0.00 N ATOM 620 CA GLN A 41 8.775 2.658 -7.639 1.00 0.00 C ATOM 621 C GLN A 41 8.499 2.779 -6.146 1.00 0.00 C ATOM 622 O GLN A 41 9.166 2.157 -5.314 1.00 0.00 O ATOM 623 CB GLN A 41 10.000 1.820 -7.982 1.00 0.00 C ATOM 624 CG GLN A 41 9.546 0.365 -7.909 1.00 0.00 C ATOM 625 CD GLN A 41 10.592 -0.523 -7.271 1.00 0.00 C ATOM 626 OE1 GLN A 41 11.052 -1.502 -7.855 1.00 0.00 O ATOM 627 NE2 GLN A 41 10.936 -0.169 -6.037 1.00 0.00 N ATOM 0 H GLN A 41 8.082 4.110 -8.908 1.00 0.00 H new ATOM 0 HA GLN A 41 7.914 2.122 -8.037 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.373 2.063 -8.977 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.813 2.011 -7.281 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.620 0.302 -7.338 1.00 0.00 H new ATOM 0 HG3 GLN A 41 9.326 0.003 -8.913 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.517 0.656 -5.608 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.619 -0.722 -5.519 1.00 0.00 H new ATOM 636 N GLU A 42 7.466 3.571 -5.863 1.00 0.00 N ATOM 637 CA GLU A 42 7.008 3.981 -4.547 1.00 0.00 C ATOM 638 C GLU A 42 5.473 3.952 -4.599 1.00 0.00 C ATOM 639 O GLU A 42 4.898 4.215 -5.655 1.00 0.00 O ATOM 640 CB GLU A 42 7.532 5.406 -4.295 1.00 0.00 C ATOM 641 CG GLU A 42 7.442 5.835 -2.820 1.00 0.00 C ATOM 642 CD GLU A 42 8.695 5.589 -1.976 1.00 0.00 C ATOM 643 OE1 GLU A 42 9.085 4.417 -1.798 1.00 0.00 O ATOM 644 OE2 GLU A 42 9.199 6.597 -1.426 1.00 0.00 O ATOM 0 H GLU A 42 6.889 3.969 -6.604 1.00 0.00 H new ATOM 0 HA GLU A 42 7.363 3.335 -3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.570 5.467 -4.621 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.964 6.108 -4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.206 6.899 -2.785 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.607 5.308 -2.358 1.00 0.00 H new ATOM 651 N ALA A 43 4.782 3.651 -3.499 1.00 0.00 N ATOM 652 CA ALA A 43 3.325 3.765 -3.465 1.00 0.00 C ATOM 653 C ALA A 43 2.882 4.280 -2.100 1.00 0.00 C ATOM 654 O ALA A 43 3.619 4.126 -1.124 1.00 0.00 O ATOM 655 CB ALA A 43 2.684 2.426 -3.830 1.00 0.00 C ATOM 0 H ALA A 43 5.204 3.329 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 43 2.988 4.488 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.599 2.522 -3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.996 2.135 -4.833 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.999 1.665 -3.116 1.00 0.00 H new ATOM 661 N THR A 44 1.700 4.904 -2.032 1.00 0.00 N ATOM 662 CA THR A 44 1.177 5.511 -0.828 1.00 0.00 C ATOM 663 C THR A 44 -0.309 5.216 -0.751 1.00 0.00 C ATOM 664 O THR A 44 -1.016 5.298 -1.754 1.00 0.00 O ATOM 665 CB THR A 44 1.497 7.020 -0.779 1.00 0.00 C ATOM 666 OG1 THR A 44 2.506 7.227 0.184 1.00 0.00 O ATOM 667 CG2 THR A 44 0.322 7.915 -0.375 1.00 0.00 C ATOM 0 H THR A 44 1.077 4.996 -2.835 1.00 0.00 H new ATOM 0 HA THR A 44 1.659 5.084 0.052 1.00 0.00 H new ATOM 0 HB THR A 44 1.784 7.293 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.291 6.723 0.997 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.643 8.957 -0.369 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.492 7.791 -1.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.023 7.636 0.621 1.00 0.00 H new ATOM 675 N ILE A 45 -0.768 4.854 0.445 1.00 0.00 N ATOM 676 CA ILE A 45 -2.145 4.523 0.727 1.00 0.00 C ATOM 677 C ILE A 45 -2.560 5.294 1.973 1.00 0.00 C ATOM 678 O ILE A 45 -1.691 5.776 2.702 1.00 0.00 O ATOM 679 CB ILE A 45 -2.283 3.005 0.918 1.00 0.00 C ATOM 680 CG1 ILE A 45 -1.459 2.254 -0.129 1.00 0.00 C ATOM 681 CG2 ILE A 45 -3.738 2.542 0.789 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.060 1.922 0.356 1.00 0.00 C ATOM 0 H ILE A 45 -0.165 4.784 1.264 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.799 4.802 -0.099 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.922 2.786 1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -1.974 1.332 -0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -1.392 2.858 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.790 1.463 0.931 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -4.346 3.037 1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -4.114 2.796 -0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.480 1.389 -0.427 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.469 2.843 0.599 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.122 1.294 1.245 1.00 0.00 H new ATOM 694 N VAL A 46 -3.866 5.411 2.216 1.00 0.00 N ATOM 695 CA VAL A 46 -4.404 6.037 3.409 1.00 0.00 C ATOM 696 C VAL A 46 -5.375 5.062 4.079 1.00 0.00 C ATOM 697 O VAL A 46 -6.314 4.585 3.435 1.00 0.00 O ATOM 698 CB VAL A 46 -4.914 7.451 3.121 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.251 7.432 2.431 1.00 0.00 C ATOM 700 CG2 VAL A 46 -5.010 8.284 4.396 1.00 0.00 C ATOM 0 H VAL A 46 -4.583 5.067 1.577 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.629 6.225 4.152 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.185 7.912 2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.579 8.455 2.244 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.164 6.900 1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.980 6.928 3.065 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.376 9.282 4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.699 7.805 5.092 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.025 8.361 4.855 1.00 0.00 H new ATOM 710 N TYR A 47 -5.068 4.677 5.322 1.00 0.00 N ATOM 711 CA TYR A 47 -5.773 3.640 6.068 1.00 0.00 C ATOM 712 C TYR A 47 -5.523 3.815 7.565 1.00 0.00 C ATOM 713 O TYR A 47 -4.840 4.759 7.961 1.00 0.00 O ATOM 714 CB TYR A 47 -5.357 2.249 5.578 1.00 0.00 C ATOM 715 CG TYR A 47 -3.908 1.886 5.803 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.519 1.242 6.991 1.00 0.00 C ATOM 717 CD2 TYR A 47 -2.986 2.027 4.753 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.265 0.621 7.071 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.729 1.405 4.838 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.395 0.647 5.969 1.00 0.00 C ATOM 721 OH TYR A 47 -0.254 -0.095 5.957 1.00 0.00 O ATOM 0 H TYR A 47 -4.299 5.093 5.848 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.845 3.736 5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.981 1.506 6.075 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.569 2.180 4.511 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.186 1.226 7.841 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.243 2.612 3.882 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.967 0.122 7.981 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.019 1.511 4.031 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.374 -0.889 6.519 1.00 0.00 H new ATOM 731 N GLN A 48 -6.085 2.938 8.406 1.00 0.00 N ATOM 732 CA GLN A 48 -5.889 2.973 9.840 1.00 0.00 C ATOM 733 C GLN A 48 -5.682 1.578 10.457 1.00 0.00 C ATOM 734 O GLN A 48 -6.322 0.619 10.021 1.00 0.00 O ATOM 735 CB GLN A 48 -7.066 3.774 10.411 1.00 0.00 C ATOM 736 CG GLN A 48 -7.661 3.177 11.683 1.00 0.00 C ATOM 737 CD GLN A 48 -8.565 4.159 12.422 1.00 0.00 C ATOM 738 OE1 GLN A 48 -8.748 5.291 11.982 1.00 0.00 O ATOM 739 NE2 GLN A 48 -9.109 3.759 13.565 1.00 0.00 N ATOM 0 H GLN A 48 -6.693 2.180 8.095 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.955 3.469 10.104 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.734 4.791 10.620 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.847 3.843 9.654 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.231 2.284 11.429 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.854 2.862 12.345 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.940 2.813 13.907 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.696 4.398 14.101 1.00 0.00 H new ATOM 748 N PRO A 49 -4.817 1.474 11.491 1.00 0.00 N ATOM 749 CA PRO A 49 -4.597 0.254 12.259 1.00 0.00 C ATOM 750 C PRO A 49 -5.855 -0.094 13.056 1.00 0.00 C ATOM 751 O PRO A 49 -5.958 0.198 14.247 1.00 0.00 O ATOM 752 CB PRO A 49 -3.417 0.560 13.191 1.00 0.00 C ATOM 753 CG PRO A 49 -3.522 2.065 13.414 1.00 0.00 C ATOM 754 CD PRO A 49 -4.023 2.561 12.061 1.00 0.00 C ATOM 0 HA PRO A 49 -4.380 -0.603 11.621 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.492 0.009 14.128 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.465 0.287 12.736 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.215 2.309 14.219 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -2.560 2.505 13.678 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.625 3.462 12.176 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.189 2.816 11.408 1.00 0.00 H new ATOM 762 N HIS A 50 -6.832 -0.706 12.390 1.00 0.00 N ATOM 763 CA HIS A 50 -8.042 -1.174 13.044 1.00 0.00 C ATOM 764 C HIS A 50 -8.696 -2.259 12.202 1.00 0.00 C ATOM 765 O HIS A 50 -8.946 -3.359 12.684 1.00 0.00 O ATOM 766 CB HIS A 50 -8.988 0.007 13.308 1.00 0.00 C ATOM 767 CG HIS A 50 -9.739 -0.134 14.603 1.00 0.00 C ATOM 768 ND1 HIS A 50 -9.177 -0.038 15.855 1.00 0.00 N ATOM 769 CD2 HIS A 50 -11.075 -0.380 14.758 1.00 0.00 C ATOM 770 CE1 HIS A 50 -10.164 -0.218 16.750 1.00 0.00 C ATOM 771 NE2 HIS A 50 -11.338 -0.425 16.131 1.00 0.00 N ATOM 0 H HIS A 50 -6.803 -0.889 11.387 1.00 0.00 H new ATOM 0 HA HIS A 50 -7.795 -1.613 14.011 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -8.412 0.932 13.325 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -9.700 0.089 12.486 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.796 -0.515 13.965 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -10.031 -0.199 17.822 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -12.243 -0.584 16.575 1.00 0.00 H new ATOM 779 N LEU A 51 -8.955 -1.942 10.932 1.00 0.00 N ATOM 780 CA LEU A 51 -9.523 -2.890 9.989 1.00 0.00 C ATOM 781 C LEU A 51 -8.415 -3.714 9.327 1.00 0.00 C ATOM 782 O LEU A 51 -8.662 -4.859 8.958 1.00 0.00 O ATOM 783 CB LEU A 51 -10.368 -2.144 8.952 1.00 0.00 C ATOM 784 CG LEU A 51 -11.690 -1.617 9.530 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.244 -0.484 8.660 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.743 -2.729 9.625 1.00 0.00 C ATOM 0 H LEU A 51 -8.775 -1.020 10.535 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.173 -3.585 10.521 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.792 -1.309 8.554 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.582 -2.811 8.117 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.477 -1.244 10.532 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.181 -0.123 9.085 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.523 0.333 8.624 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.423 -0.854 7.651 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.666 -2.322 10.038 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -12.937 -3.132 8.631 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.375 -3.524 10.274 1.00 0.00 H new ATOM 798 N ILE A 52 -7.208 -3.149 9.176 1.00 0.00 N ATOM 799 CA ILE A 52 -6.081 -3.821 8.563 1.00 0.00 C ATOM 800 C ILE A 52 -4.986 -3.999 9.607 1.00 0.00 C ATOM 801 O ILE A 52 -4.784 -3.104 10.429 1.00 0.00 O ATOM 802 CB ILE A 52 -5.662 -3.030 7.321 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.758 -3.830 6.384 1.00 0.00 C ATOM 804 CG2 ILE A 52 -4.966 -1.734 7.696 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.508 -5.011 5.781 1.00 0.00 C ATOM 0 H ILE A 52 -6.997 -2.200 9.484 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.330 -4.824 8.218 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.588 -2.808 6.790 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.390 -3.183 5.588 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.887 -4.189 6.932 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.682 -1.198 6.790 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.642 -1.116 8.287 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.073 -1.956 8.281 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.843 -5.564 5.118 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.854 -5.668 6.579 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.365 -4.647 5.214 1.00 0.00 H new ATOM 817 N SER A 53 -4.232 -5.102 9.560 1.00 0.00 N ATOM 818 CA SER A 53 -3.214 -5.408 10.566 1.00 0.00 C ATOM 819 C SER A 53 -1.922 -4.619 10.373 1.00 0.00 C ATOM 820 O SER A 53 -0.856 -5.054 10.803 1.00 0.00 O ATOM 821 CB SER A 53 -2.916 -6.899 10.616 1.00 0.00 C ATOM 822 OG SER A 53 -4.076 -7.642 10.918 1.00 0.00 O ATOM 0 H SER A 53 -4.311 -5.805 8.825 1.00 0.00 H new ATOM 0 HA SER A 53 -3.638 -5.097 11.521 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.512 -7.224 9.657 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.150 -7.094 11.367 1.00 0.00 H new ATOM 0 HG SER A 53 -4.506 -7.929 10.086 1.00 0.00 H new ATOM 828 N VAL A 54 -2.013 -3.475 9.700 1.00 0.00 N ATOM 829 CA VAL A 54 -0.954 -2.515 9.452 1.00 0.00 C ATOM 830 C VAL A 54 -0.028 -3.039 8.363 1.00 0.00 C ATOM 831 O VAL A 54 0.100 -2.434 7.301 1.00 0.00 O ATOM 832 CB VAL A 54 -0.299 -2.051 10.774 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.216 -2.266 10.857 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.573 -0.561 10.965 1.00 0.00 C ATOM 0 H VAL A 54 -2.896 -3.178 9.285 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.351 -1.586 9.043 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.744 -2.669 11.554 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.582 -1.910 11.820 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.439 -3.328 10.755 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.706 -1.713 10.056 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.115 -0.223 11.895 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.151 -0.003 10.129 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.649 -0.391 11.008 1.00 0.00 H new ATOM 844 N GLU A 55 0.546 -4.204 8.618 1.00 0.00 N ATOM 845 CA GLU A 55 1.462 -4.895 7.744 1.00 0.00 C ATOM 846 C GLU A 55 0.684 -5.585 6.626 1.00 0.00 C ATOM 847 O GLU A 55 1.135 -5.593 5.479 1.00 0.00 O ATOM 848 CB GLU A 55 2.272 -5.887 8.587 1.00 0.00 C ATOM 849 CG GLU A 55 3.773 -5.784 8.283 1.00 0.00 C ATOM 850 CD GLU A 55 4.433 -4.488 8.745 1.00 0.00 C ATOM 851 OE1 GLU A 55 3.742 -3.668 9.386 1.00 0.00 O ATOM 852 OE2 GLU A 55 5.629 -4.343 8.419 1.00 0.00 O ATOM 0 H GLU A 55 0.373 -4.713 9.485 1.00 0.00 H new ATOM 0 HA GLU A 55 2.154 -4.199 7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.099 -5.693 9.646 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.928 -6.902 8.388 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.283 -6.623 8.755 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.919 -5.886 7.208 1.00 0.00 H new ATOM 859 N GLU A 56 -0.483 -6.160 6.967 1.00 0.00 N ATOM 860 CA GLU A 56 -1.336 -6.890 6.033 1.00 0.00 C ATOM 861 C GLU A 56 -1.393 -6.189 4.682 1.00 0.00 C ATOM 862 O GLU A 56 -1.057 -6.787 3.665 1.00 0.00 O ATOM 863 CB GLU A 56 -2.757 -6.988 6.585 1.00 0.00 C ATOM 864 CG GLU A 56 -3.115 -8.368 7.124 1.00 0.00 C ATOM 865 CD GLU A 56 -4.572 -8.331 7.554 1.00 0.00 C ATOM 866 OE1 GLU A 56 -4.864 -7.487 8.432 1.00 0.00 O ATOM 867 OE2 GLU A 56 -5.366 -9.067 6.936 1.00 0.00 O ATOM 0 H GLU A 56 -0.859 -6.126 7.915 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.910 -7.885 5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.878 -6.254 7.382 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.462 -6.722 5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.961 -9.129 6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.474 -8.628 7.966 1.00 0.00 H new ATOM 874 N MET A 57 -1.815 -4.919 4.707 1.00 0.00 N ATOM 875 CA MET A 57 -1.869 -4.016 3.573 1.00 0.00 C ATOM 876 C MET A 57 -0.732 -4.319 2.592 1.00 0.00 C ATOM 877 O MET A 57 -0.985 -4.644 1.437 1.00 0.00 O ATOM 878 CB MET A 57 -1.856 -2.568 4.114 1.00 0.00 C ATOM 879 CG MET A 57 -2.934 -1.663 3.500 1.00 0.00 C ATOM 880 SD MET A 57 -2.472 -0.583 2.120 1.00 0.00 S ATOM 881 CE MET A 57 -1.876 -1.739 0.880 1.00 0.00 C ATOM 0 H MET A 57 -2.143 -4.480 5.567 1.00 0.00 H new ATOM 0 HA MET A 57 -2.787 -4.152 3.001 1.00 0.00 H new ATOM 0 HB2 MET A 57 -1.990 -2.594 5.195 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.876 -2.129 3.925 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.750 -2.302 3.162 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.331 -1.033 4.296 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.869 -1.254 -0.096 1.00 0.00 H new ATOM 0 HE2 MET A 57 -0.865 -2.057 1.135 1.00 0.00 H new ATOM 0 HE3 MET A 57 -2.532 -2.609 0.848 1.00 0.00 H new ATOM 891 N LYS A 58 0.518 -4.252 3.053 1.00 0.00 N ATOM 892 CA LYS A 58 1.674 -4.537 2.221 1.00 0.00 C ATOM 893 C LYS A 58 1.792 -6.021 1.905 1.00 0.00 C ATOM 894 O LYS A 58 2.036 -6.390 0.758 1.00 0.00 O ATOM 895 CB LYS A 58 2.935 -4.036 2.929 1.00 0.00 C ATOM 896 CG LYS A 58 4.255 -4.315 2.194 1.00 0.00 C ATOM 897 CD LYS A 58 4.563 -3.342 1.050 1.00 0.00 C ATOM 898 CE LYS A 58 3.919 -3.678 -0.301 1.00 0.00 C ATOM 899 NZ LYS A 58 4.372 -2.754 -1.360 1.00 0.00 N ATOM 0 H LYS A 58 0.751 -3.998 4.013 1.00 0.00 H new ATOM 0 HA LYS A 58 1.553 -4.018 1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.843 -2.961 3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.984 -4.495 3.917 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.072 -4.279 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.227 -5.329 1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.239 -2.345 1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.644 -3.299 0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.168 -4.702 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.834 -3.626 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.464 -3.272 -2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.678 -1.988 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.294 -2.351 -1.098 1.00 0.00 H new ATOM 913 N LYS A 59 1.678 -6.874 2.918 1.00 0.00 N ATOM 914 CA LYS A 59 1.885 -8.304 2.751 1.00 0.00 C ATOM 915 C LYS A 59 0.972 -8.892 1.665 1.00 0.00 C ATOM 916 O LYS A 59 1.373 -9.816 0.961 1.00 0.00 O ATOM 917 CB LYS A 59 1.759 -9.010 4.105 1.00 0.00 C ATOM 918 CG LYS A 59 3.117 -9.083 4.823 1.00 0.00 C ATOM 919 CD LYS A 59 3.795 -7.714 5.026 1.00 0.00 C ATOM 920 CE LYS A 59 5.104 -7.832 5.824 1.00 0.00 C ATOM 921 NZ LYS A 59 6.139 -8.569 5.076 1.00 0.00 N ATOM 0 H LYS A 59 1.441 -6.594 3.870 1.00 0.00 H new ATOM 0 HA LYS A 59 2.899 -8.477 2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.042 -8.478 4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.368 -10.017 3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.977 -9.555 5.795 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.785 -9.726 4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.002 -7.264 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.111 -7.045 5.548 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.472 -6.835 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.909 -8.339 6.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.754 -9.077 5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.685 -9.251 4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.709 -7.899 4.520 1.00 0.00 H new ATOM 935 N GLN A 60 -0.218 -8.320 1.470 1.00 0.00 N ATOM 936 CA GLN A 60 -1.123 -8.709 0.403 1.00 0.00 C ATOM 937 C GLN A 60 -0.425 -8.505 -0.940 1.00 0.00 C ATOM 938 O GLN A 60 -0.436 -9.377 -1.803 1.00 0.00 O ATOM 939 CB GLN A 60 -2.400 -7.869 0.485 1.00 0.00 C ATOM 940 CG GLN A 60 -3.070 -7.941 1.867 1.00 0.00 C ATOM 941 CD GLN A 60 -4.451 -8.595 1.914 1.00 0.00 C ATOM 942 OE1 GLN A 60 -5.010 -9.003 0.901 1.00 0.00 O ATOM 943 NE2 GLN A 60 -5.028 -8.691 3.109 1.00 0.00 N ATOM 0 H GLN A 60 -0.578 -7.568 2.057 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.395 -9.760 0.504 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.162 -6.830 0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.104 -8.211 -0.274 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.409 -8.487 2.540 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.157 -6.928 2.259 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.545 -8.345 3.938 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.954 -9.111 3.196 1.00 0.00 H new ATOM 952 N ILE A 61 0.207 -7.342 -1.089 1.00 0.00 N ATOM 953 CA ILE A 61 1.011 -7.016 -2.261 1.00 0.00 C ATOM 954 C ILE A 61 2.218 -7.944 -2.372 1.00 0.00 C ATOM 955 O ILE A 61 2.466 -8.458 -3.461 1.00 0.00 O ATOM 956 CB ILE A 61 1.399 -5.532 -2.308 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.197 -4.652 -2.689 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.498 -5.261 -3.343 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.548 -4.211 -1.441 1.00 0.00 C ATOM 0 H ILE A 61 0.174 -6.596 -0.394 1.00 0.00 H new ATOM 0 HA ILE A 61 0.392 -7.186 -3.142 1.00 0.00 H new ATOM 0 HB ILE A 61 1.756 -5.287 -1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.538 -3.779 -3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.474 -5.205 -3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.743 -4.199 -3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.387 -5.838 -3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.146 -5.553 -4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.397 -3.589 -1.725 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.906 -5.088 -0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.123 -3.639 -0.800 1.00 0.00 H new ATOM 971 N GLU A 62 2.965 -8.167 -1.284 1.00 0.00 N ATOM 972 CA GLU A 62 4.126 -9.058 -1.315 1.00 0.00 C ATOM 973 C GLU A 62 3.695 -10.383 -1.951 1.00 0.00 C ATOM 974 O GLU A 62 4.271 -10.858 -2.935 1.00 0.00 O ATOM 975 CB GLU A 62 4.678 -9.297 0.095 1.00 0.00 C ATOM 976 CG GLU A 62 5.238 -8.008 0.702 1.00 0.00 C ATOM 977 CD GLU A 62 5.714 -8.201 2.130 1.00 0.00 C ATOM 978 OE1 GLU A 62 5.700 -9.343 2.639 1.00 0.00 O ATOM 979 OE2 GLU A 62 6.045 -7.190 2.785 1.00 0.00 O ATOM 0 H GLU A 62 2.785 -7.743 -0.374 1.00 0.00 H new ATOM 0 HA GLU A 62 4.922 -8.599 -1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.888 -9.689 0.735 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.462 -10.053 0.057 1.00 0.00 H new ATOM 0 HG2 GLU A 62 6.067 -7.652 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.470 -7.235 0.679 1.00 0.00 H new ATOM 986 N ALA A 63 2.607 -10.919 -1.391 1.00 0.00 N ATOM 987 CA ALA A 63 1.980 -12.174 -1.754 1.00 0.00 C ATOM 988 C ALA A 63 1.477 -12.230 -3.201 1.00 0.00 C ATOM 989 O ALA A 63 1.285 -13.329 -3.715 1.00 0.00 O ATOM 990 CB ALA A 63 0.842 -12.446 -0.771 1.00 0.00 C ATOM 0 H ALA A 63 2.118 -10.453 -0.627 1.00 0.00 H new ATOM 0 HA ALA A 63 2.743 -12.950 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.357 -13.388 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.242 -12.508 0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 63 0.114 -11.636 -0.824 1.00 0.00 H new ATOM 996 N MET A 64 1.285 -11.093 -3.886 1.00 0.00 N ATOM 997 CA MET A 64 1.012 -11.112 -5.323 1.00 0.00 C ATOM 998 C MET A 64 2.169 -11.792 -6.062 1.00 0.00 C ATOM 999 O MET A 64 1.961 -12.397 -7.110 1.00 0.00 O ATOM 1000 CB MET A 64 0.797 -9.695 -5.874 1.00 0.00 C ATOM 1001 CG MET A 64 -0.403 -8.974 -5.245 1.00 0.00 C ATOM 1002 SD MET A 64 -2.060 -9.607 -5.613 1.00 0.00 S ATOM 1003 CE MET A 64 -2.199 -9.188 -7.364 1.00 0.00 C ATOM 0 H MET A 64 1.314 -10.162 -3.471 1.00 0.00 H new ATOM 0 HA MET A 64 0.093 -11.676 -5.485 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.697 -9.105 -5.702 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.654 -9.750 -6.953 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.272 -8.988 -4.163 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.367 -7.930 -5.557 1.00 0.00 H new ATOM 0 HE1 MET A 64 -3.206 -9.417 -7.714 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.000 -8.125 -7.501 1.00 0.00 H new ATOM 0 HE3 MET A 64 -1.475 -9.769 -7.936 1.00 0.00 H new ATOM 1013 N GLY A 65 3.382 -11.685 -5.506 1.00 0.00 N ATOM 1014 CA GLY A 65 4.560 -12.412 -5.958 1.00 0.00 C ATOM 1015 C GLY A 65 5.701 -11.453 -6.274 1.00 0.00 C ATOM 1016 O GLY A 65 6.367 -11.603 -7.296 1.00 0.00 O ATOM 0 H GLY A 65 3.569 -11.074 -4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.875 -13.117 -5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.314 -12.996 -6.845 1.00 0.00 H new ATOM 1020 N PHE A 66 5.926 -10.470 -5.396 1.00 0.00 N ATOM 1021 CA PHE A 66 6.921 -9.422 -5.591 1.00 0.00 C ATOM 1022 C PHE A 66 7.478 -9.046 -4.219 1.00 0.00 C ATOM 1023 O PHE A 66 6.692 -8.649 -3.367 1.00 0.00 O ATOM 1024 CB PHE A 66 6.253 -8.204 -6.227 1.00 0.00 C ATOM 1025 CG PHE A 66 5.986 -8.388 -7.703 1.00 0.00 C ATOM 1026 CD1 PHE A 66 7.031 -8.168 -8.616 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.730 -8.825 -8.164 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.820 -8.367 -9.988 1.00 0.00 C ATOM 1029 CE2 PHE A 66 4.504 -8.973 -9.544 1.00 0.00 C ATOM 1030 CZ PHE A 66 5.550 -8.748 -10.457 1.00 0.00 C ATOM 0 H PHE A 66 5.412 -10.383 -4.519 1.00 0.00 H new ATOM 0 HA PHE A 66 7.722 -9.767 -6.244 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.312 -8.002 -5.715 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.888 -7.330 -6.083 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.998 -7.845 -8.261 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.942 -9.046 -7.460 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.633 -8.228 -10.685 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.527 -9.260 -9.903 1.00 0.00 H new ATOM 0 HZ PHE A 66 5.378 -8.868 -11.517 1.00 0.00 H new ATOM 1040 N PRO A 67 8.787 -9.165 -3.962 1.00 0.00 N ATOM 1041 CA PRO A 67 9.337 -8.918 -2.638 1.00 0.00 C ATOM 1042 C PRO A 67 9.294 -7.427 -2.323 1.00 0.00 C ATOM 1043 O PRO A 67 10.157 -6.678 -2.764 1.00 0.00 O ATOM 1044 CB PRO A 67 10.768 -9.452 -2.699 1.00 0.00 C ATOM 1045 CG PRO A 67 11.148 -9.298 -4.174 1.00 0.00 C ATOM 1046 CD PRO A 67 9.827 -9.536 -4.906 1.00 0.00 C ATOM 0 HA PRO A 67 8.772 -9.408 -1.845 1.00 0.00 H new ATOM 0 HB2 PRO A 67 11.436 -8.884 -2.052 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.822 -10.492 -2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.551 -8.307 -4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.908 -10.021 -4.471 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.767 -8.934 -5.813 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.728 -10.579 -5.209 1.00 0.00 H new ATOM 1054 N ALA A 68 8.291 -6.985 -1.565 1.00 0.00 N ATOM 1055 CA ALA A 68 8.060 -5.583 -1.290 1.00 0.00 C ATOM 1056 C ALA A 68 8.253 -5.326 0.204 1.00 0.00 C ATOM 1057 O ALA A 68 8.643 -6.234 0.933 1.00 0.00 O ATOM 1058 CB ALA A 68 6.661 -5.267 -1.799 1.00 0.00 C ATOM 0 H ALA A 68 7.612 -7.605 -1.123 1.00 0.00 H new ATOM 0 HA ALA A 68 8.765 -4.923 -1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 68 6.436 -4.217 -1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 68 6.609 -5.467 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.935 -5.891 -1.278 1.00 0.00 H new ATOM 1064 N PHE A 69 8.013 -4.092 0.661 1.00 0.00 N ATOM 1065 CA PHE A 69 8.235 -3.713 2.047 1.00 0.00 C ATOM 1066 C PHE A 69 7.464 -2.451 2.413 1.00 0.00 C ATOM 1067 O PHE A 69 7.357 -1.523 1.605 1.00 0.00 O ATOM 1068 CB PHE A 69 9.734 -3.524 2.337 1.00 0.00 C ATOM 1069 CG PHE A 69 10.311 -4.565 3.274 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.089 -4.465 4.659 1.00 0.00 C ATOM 1071 CD2 PHE A 69 11.034 -5.656 2.757 1.00 0.00 C ATOM 1072 CE1 PHE A 69 10.587 -5.455 5.525 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.533 -6.644 3.622 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.312 -6.543 5.007 1.00 0.00 C ATOM 0 H PHE A 69 7.660 -3.335 0.076 1.00 0.00 H new ATOM 0 HA PHE A 69 7.862 -4.529 2.667 1.00 0.00 H new ATOM 0 HB2 PHE A 69 10.283 -3.552 1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.889 -2.535 2.768 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.536 -3.628 5.058 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.206 -5.734 1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 69 10.413 -5.380 6.588 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.086 -7.481 3.223 1.00 0.00 H new ATOM 0 HZ PHE A 69 11.699 -7.301 5.673 1.00 0.00 H new ATOM 1084 N VAL A 70 6.924 -2.441 3.633 1.00 0.00 N ATOM 1085 CA VAL A 70 6.311 -1.281 4.248 1.00 0.00 C ATOM 1086 C VAL A 70 7.369 -0.600 5.116 1.00 0.00 C ATOM 1087 O VAL A 70 8.226 -1.261 5.698 1.00 0.00 O ATOM 1088 CB VAL A 70 5.015 -1.672 4.989 1.00 0.00 C ATOM 1089 CG1 VAL A 70 5.095 -1.493 6.506 1.00 0.00 C ATOM 1090 CG2 VAL A 70 3.860 -0.810 4.474 1.00 0.00 C ATOM 0 H VAL A 70 6.905 -3.267 4.231 1.00 0.00 H new ATOM 0 HA VAL A 70 5.982 -0.555 3.504 1.00 0.00 H new ATOM 0 HB VAL A 70 4.859 -2.732 4.790 1.00 0.00 H new ATOM 0 HG11 VAL A 70 4.148 -1.788 6.958 1.00 0.00 H new ATOM 0 HG12 VAL A 70 5.896 -2.116 6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 70 5.298 -0.448 6.739 1.00 0.00 H new ATOM 0 HG21 VAL A 70 2.942 -1.083 4.995 1.00 0.00 H new ATOM 0 HG22 VAL A 70 4.082 0.242 4.656 1.00 0.00 H new ATOM 0 HG23 VAL A 70 3.733 -0.974 3.404 1.00 0.00 H new