USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 hydrogens (7 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 NoAdj-H: B 24 DHI H2 : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD NoAdj-H: B 24 DHI H : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD Set 1.1: A 1 GLY N :NH3+ 166:sc= 1.13 (180deg=0.986) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.413 K(o=0.41,f=-3.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0359 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 18 ASN : amide:sc= 0.557 K(o=0.56,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -169:sc= -0.914 (180deg=-1) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 5 HIS : no HD1:sc= -0.103 K(o=-0.1,f=-0.81) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0423 USER MOD Single : B 10 HIS : no HD1:sc= 0.192 K(o=0.19,f=-1.4) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.086 -0.485 10.025 1.00 0.00 N ATOM 2 CA GLY A 1 3.140 -1.259 9.190 1.00 0.00 C ATOM 3 C GLY A 1 2.160 -2.075 10.028 1.00 0.00 C ATOM 4 O GLY A 1 2.204 -2.040 11.257 1.00 0.00 O ATOM 0 H1 GLY A 1 4.869 -0.141 9.434 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.591 0.325 10.450 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.463 -1.095 10.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.584 -0.576 8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.700 -1.928 8.536 1.00 0.00 H new ATOM 10 N ILE A 2 1.256 -2.847 9.418 1.00 0.00 N ATOM 11 CA ILE A 2 1.058 -3.074 7.968 1.00 0.00 C ATOM 12 C ILE A 2 -0.160 -2.261 7.469 1.00 0.00 C ATOM 13 O ILE A 2 -1.015 -1.873 8.264 1.00 0.00 O ATOM 14 CB ILE A 2 0.965 -4.599 7.651 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.083 -5.386 8.382 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.068 -4.833 6.130 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.156 -6.895 8.112 1.00 0.00 C ATOM 0 H ILE A 2 0.581 -3.379 9.967 1.00 0.00 H new ATOM 0 HA ILE A 2 1.925 -2.711 7.417 1.00 0.00 H new ATOM 0 HB ILE A 2 0.000 -4.961 8.006 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.042 -4.945 8.110 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.957 -5.238 9.455 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.002 -5.901 5.921 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.253 -4.313 5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.022 -4.451 5.767 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.979 -7.327 8.682 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.220 -7.364 8.414 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.322 -7.067 7.048 1.00 0.00 H new ATOM 29 N VAL A 3 -0.199 -1.947 6.166 1.00 0.00 N ATOM 30 CA VAL A 3 -1.170 -1.063 5.470 1.00 0.00 C ATOM 31 C VAL A 3 -1.300 0.367 6.031 1.00 0.00 C ATOM 32 O VAL A 3 -2.229 1.098 5.684 1.00 0.00 O ATOM 33 CB VAL A 3 -2.531 -1.729 5.143 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.338 -3.017 4.336 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.424 -2.054 6.345 1.00 0.00 C ATOM 0 H VAL A 3 0.491 -2.326 5.518 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.689 -0.912 4.503 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.049 -0.963 4.567 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.310 -3.461 4.122 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.830 -2.787 3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.737 -3.720 4.912 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.348 -2.516 5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.902 -2.742 7.010 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.658 -1.136 6.883 1.00 0.00 H new ATOM 45 N GLU A 4 -0.331 0.813 6.835 1.00 0.00 N ATOM 46 CA GLU A 4 -0.137 2.234 7.157 1.00 0.00 C ATOM 47 C GLU A 4 0.422 2.963 5.925 1.00 0.00 C ATOM 48 O GLU A 4 1.397 2.515 5.314 1.00 0.00 O ATOM 49 CB GLU A 4 0.806 2.403 8.360 1.00 0.00 C ATOM 50 CG GLU A 4 0.230 1.818 9.656 1.00 0.00 C ATOM 51 CD GLU A 4 1.171 2.093 10.843 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.259 1.469 10.901 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.834 2.926 11.719 1.00 0.00 O1- ATOM 0 H GLU A 4 0.346 0.197 7.285 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.099 2.669 7.428 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.758 1.919 8.140 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.014 3.463 8.506 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.749 2.254 9.854 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.084 0.744 9.543 1.00 0.00 H new ATOM 60 N GLN A 5 -0.210 4.069 5.533 1.00 0.00 N ATOM 61 CA GLN A 5 -0.013 4.692 4.224 1.00 0.00 C ATOM 62 C GLN A 5 1.371 5.353 4.075 1.00 0.00 C ATOM 63 O GLN A 5 1.862 6.014 4.994 1.00 0.00 O ATOM 64 CB GLN A 5 -1.152 5.682 3.926 1.00 0.00 C ATOM 65 CG GLN A 5 -2.550 5.043 3.788 1.00 0.00 C ATOM 66 CD GLN A 5 -3.262 4.693 5.101 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.816 4.976 6.207 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.419 4.070 5.032 1.00 0.00 N ATOM 0 H GLN A 5 -0.881 4.563 6.122 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.041 3.896 3.480 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.185 6.425 4.723 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.919 6.214 3.004 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.186 5.726 3.224 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.455 4.133 3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.812 3.823 4.124 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.923 3.834 5.887 1.00 0.00 H new ATOM 77 N CYS A 6 1.977 5.238 2.888 1.00 0.00 N ATOM 78 CA CYS A 6 3.267 5.844 2.537 1.00 0.00 C ATOM 79 C CYS A 6 3.096 7.333 2.158 1.00 0.00 C ATOM 80 O CYS A 6 3.451 7.752 1.059 1.00 0.00 O ATOM 81 CB CYS A 6 3.949 5.011 1.433 1.00 0.00 C ATOM 82 SG CYS A 6 4.362 3.294 1.843 1.00 0.00 S ATOM 0 H CYS A 6 1.570 4.703 2.120 1.00 0.00 H new ATOM 0 HA CYS A 6 3.925 5.832 3.406 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.296 5.004 0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.867 5.521 1.141 1.00 0.00 H new ATOM 87 N CYS A 7 2.487 8.129 3.047 1.00 0.00 N ATOM 88 CA CYS A 7 2.175 9.548 2.826 1.00 0.00 C ATOM 89 C CYS A 7 3.323 10.499 3.211 1.00 0.00 C ATOM 90 O CYS A 7 3.512 11.529 2.562 1.00 0.00 O ATOM 91 CB CYS A 7 0.901 9.901 3.605 1.00 0.00 C ATOM 92 SG CYS A 7 -0.604 9.016 3.111 1.00 0.00 S ATOM 0 H CYS A 7 2.190 7.795 3.964 1.00 0.00 H new ATOM 0 HA CYS A 7 2.025 9.687 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.081 9.709 4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.720 10.971 3.501 1.00 0.00 H new ATOM 97 N THR A 8 4.104 10.158 4.243 1.00 0.00 N ATOM 98 CA THR A 8 5.254 10.962 4.709 1.00 0.00 C ATOM 99 C THR A 8 6.537 10.608 3.951 1.00 0.00 C ATOM 100 O THR A 8 7.294 11.497 3.551 1.00 0.00 O ATOM 101 CB THR A 8 5.470 10.773 6.223 1.00 0.00 C ATOM 102 OG1 THR A 8 4.254 10.946 6.927 1.00 0.00 O ATOM 103 CG2 THR A 8 6.481 11.758 6.815 1.00 0.00 C ATOM 0 H THR A 8 3.959 9.308 4.788 1.00 0.00 H new ATOM 0 HA THR A 8 5.021 12.008 4.508 1.00 0.00 H new ATOM 0 HB THR A 8 5.856 9.760 6.335 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.411 10.821 7.886 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.587 11.572 7.884 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.446 11.627 6.326 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.130 12.778 6.657 1.00 0.00 H new ATOM 111 N SER A 9 6.761 9.314 3.702 1.00 0.00 N ATOM 112 CA SER A 9 7.999 8.769 3.120 1.00 0.00 C ATOM 113 C SER A 9 7.734 7.969 1.842 1.00 0.00 C ATOM 114 O SER A 9 6.675 7.358 1.678 1.00 0.00 O ATOM 115 CB SER A 9 8.730 7.885 4.139 1.00 0.00 C ATOM 116 OG SER A 9 9.002 8.611 5.331 1.00 0.00 O ATOM 0 H SER A 9 6.068 8.593 3.904 1.00 0.00 H new ATOM 0 HA SER A 9 8.627 9.620 2.858 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.122 7.010 4.371 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.663 7.520 3.709 1.00 0.00 H new ATOM 0 HG SER A 9 9.467 8.030 5.969 1.00 0.00 H new ATOM 122 N ILE A 10 8.722 7.953 0.945 1.00 0.00 N ATOM 123 CA ILE A 10 8.694 7.197 -0.315 1.00 0.00 C ATOM 124 C ILE A 10 8.693 5.687 -0.024 1.00 0.00 C ATOM 125 O ILE A 10 9.477 5.220 0.808 1.00 0.00 O ATOM 126 CB ILE A 10 9.911 7.585 -1.193 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.005 9.101 -1.496 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.920 6.797 -2.513 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.906 9.648 -2.413 1.00 0.00 C ATOM 0 H ILE A 10 9.587 8.478 1.075 1.00 0.00 H new ATOM 0 HA ILE A 10 7.783 7.443 -0.860 1.00 0.00 H new ATOM 0 HB ILE A 10 10.786 7.322 -0.599 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.976 9.647 -0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.973 9.305 -1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.785 7.091 -3.107 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.973 5.729 -2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.008 7.011 -3.070 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.058 10.717 -2.566 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.945 9.135 -3.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.932 9.482 -1.953 1.00 0.00 H new ATOM 141 N CYS A 11 7.873 4.919 -0.747 1.00 0.00 N ATOM 142 CA CYS A 11 7.934 3.453 -0.753 1.00 0.00 C ATOM 143 C CYS A 11 8.341 2.955 -2.148 1.00 0.00 C ATOM 144 O CYS A 11 7.519 2.776 -3.045 1.00 0.00 O ATOM 145 CB CYS A 11 6.637 2.852 -0.197 1.00 0.00 C ATOM 146 SG CYS A 11 6.381 3.228 1.564 1.00 0.00 S ATOM 0 H CYS A 11 7.143 5.299 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 11 8.712 3.099 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.791 3.231 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.656 1.771 -0.334 1.00 0.00 H new ATOM 151 N SER A 12 9.648 2.748 -2.323 1.00 0.00 N ATOM 152 CA SER A 12 10.356 2.441 -3.579 1.00 0.00 C ATOM 153 C SER A 12 10.248 0.972 -4.033 1.00 0.00 C ATOM 154 O SER A 12 11.215 0.401 -4.541 1.00 0.00 O ATOM 155 CB SER A 12 11.817 2.901 -3.427 1.00 0.00 C ATOM 156 OG SER A 12 12.382 2.407 -2.218 1.00 0.00 O ATOM 0 H SER A 12 10.293 2.793 -1.534 1.00 0.00 H new ATOM 0 HA SER A 12 9.866 2.988 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.403 2.551 -4.277 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.862 3.990 -3.436 1.00 0.00 H new ATOM 0 HG SER A 12 13.311 2.710 -2.143 1.00 0.00 H new ATOM 162 N LEU A 13 9.080 0.343 -3.830 1.00 0.00 N ATOM 163 CA LEU A 13 8.776 -1.096 -3.988 1.00 0.00 C ATOM 164 C LEU A 13 9.552 -2.000 -3.010 1.00 0.00 C ATOM 165 O LEU A 13 8.940 -2.764 -2.266 1.00 0.00 O ATOM 166 CB LEU A 13 8.899 -1.482 -5.480 1.00 0.00 C ATOM 167 CG LEU A 13 8.292 -2.839 -5.888 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.113 -2.875 -7.407 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.176 -4.034 -5.510 1.00 0.00 C ATOM 0 H LEU A 13 8.257 0.864 -3.528 1.00 0.00 H new ATOM 0 HA LEU A 13 7.742 -1.275 -3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.424 -0.702 -6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.956 -1.486 -5.746 1.00 0.00 H new ATOM 0 HG LEU A 13 7.346 -2.925 -5.354 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.684 -3.833 -7.700 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.446 -2.069 -7.714 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.082 -2.748 -7.891 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.692 -4.959 -5.825 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.142 -3.943 -6.006 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.323 -4.051 -4.430 1.00 0.00 H new ATOM 181 N TYR A 14 10.873 -1.844 -2.921 1.00 0.00 N ATOM 182 CA TYR A 14 11.764 -2.487 -1.946 1.00 0.00 C ATOM 183 C TYR A 14 11.288 -2.335 -0.486 1.00 0.00 C ATOM 184 O TYR A 14 11.393 -3.270 0.308 1.00 0.00 O ATOM 185 CB TYR A 14 13.160 -1.868 -2.137 1.00 0.00 C ATOM 186 CG TYR A 14 14.113 -2.064 -0.972 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.729 -3.311 -0.758 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.343 -0.999 -0.079 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.576 -3.498 0.353 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.182 -1.183 1.036 1.00 0.00 C ATOM 191 CZ TYR A 14 15.802 -2.434 1.256 1.00 0.00 C ATOM 192 OH TYR A 14 16.613 -2.606 2.337 1.00 0.00 O ATOM 0 H TYR A 14 11.381 -1.233 -3.561 1.00 0.00 H new ATOM 0 HA TYR A 14 11.773 -3.562 -2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.611 -2.296 -3.032 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.046 -0.799 -2.317 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.553 -4.125 -1.445 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.875 -0.041 -0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.052 -4.454 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.352 -0.368 1.724 1.00 0.00 H new ATOM 0 HH TYR A 14 16.656 -1.772 2.849 1.00 0.00 H new ATOM 202 N GLN A 15 10.702 -1.183 -0.137 1.00 0.00 N ATOM 203 CA GLN A 15 10.197 -0.893 1.217 1.00 0.00 C ATOM 204 C GLN A 15 9.017 -1.790 1.623 1.00 0.00 C ATOM 205 O GLN A 15 8.804 -2.059 2.806 1.00 0.00 O ATOM 206 CB GLN A 15 9.790 0.585 1.319 1.00 0.00 C ATOM 207 CG GLN A 15 10.927 1.550 0.948 1.00 0.00 C ATOM 208 CD GLN A 15 12.138 1.540 1.885 1.00 0.00 C ATOM 209 OE1 GLN A 15 12.148 0.973 2.971 1.00 0.00 O ATOM 210 NE2 GLN A 15 13.213 2.198 1.504 1.00 0.00 N ATOM 0 H GLN A 15 10.562 -0.414 -0.793 1.00 0.00 H new ATOM 0 HA GLN A 15 11.010 -1.107 1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.938 0.767 0.664 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.460 0.796 2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.268 1.311 -0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.524 2.562 0.916 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.225 2.677 0.604 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.033 2.229 2.109 1.00 0.00 H new ATOM 219 N LEU A 16 8.265 -2.271 0.631 1.00 0.00 N ATOM 220 CA LEU A 16 7.079 -3.116 0.821 1.00 0.00 C ATOM 221 C LEU A 16 7.425 -4.579 1.139 1.00 0.00 C ATOM 222 O LEU A 16 6.664 -5.255 1.829 1.00 0.00 O ATOM 223 CB LEU A 16 6.197 -3.041 -0.434 1.00 0.00 C ATOM 224 CG LEU A 16 5.807 -1.628 -0.892 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.826 -1.721 -2.053 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.173 -0.784 0.215 1.00 0.00 C ATOM 0 H LEU A 16 8.467 -2.081 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 16 6.542 -2.732 1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.719 -3.537 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.284 -3.607 -0.248 1.00 0.00 H new ATOM 0 HG LEU A 16 6.732 -1.134 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.550 -0.718 -2.377 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.292 -2.255 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.933 -2.257 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.922 0.202 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.267 -1.274 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.877 -0.678 1.040 1.00 0.00 H new ATOM 238 N GLU A 17 8.587 -5.062 0.688 1.00 0.00 N ATOM 239 CA GLU A 17 9.077 -6.432 0.937 1.00 0.00 C ATOM 240 C GLU A 17 9.213 -6.773 2.435 1.00 0.00 C ATOM 241 O GLU A 17 9.129 -7.941 2.818 1.00 0.00 O ATOM 242 CB GLU A 17 10.436 -6.660 0.250 1.00 0.00 C ATOM 243 CG GLU A 17 10.364 -6.608 -1.280 1.00 0.00 C ATOM 244 CD GLU A 17 11.714 -7.004 -1.909 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.987 -8.223 -2.052 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.511 -6.109 -2.278 1.00 0.00 O1- ATOM 0 H GLU A 17 9.231 -4.504 0.127 1.00 0.00 H new ATOM 0 HA GLU A 17 8.321 -7.094 0.515 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.141 -5.906 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.830 -7.630 0.555 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.582 -7.280 -1.634 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.090 -5.603 -1.601 1.00 0.00 H new ATOM 253 N ASN A 18 9.354 -5.759 3.297 1.00 0.00 N ATOM 254 CA ASN A 18 9.339 -5.897 4.757 1.00 0.00 C ATOM 255 C ASN A 18 8.036 -6.538 5.290 1.00 0.00 C ATOM 256 O ASN A 18 8.042 -7.167 6.350 1.00 0.00 O ATOM 257 CB ASN A 18 9.555 -4.490 5.342 1.00 0.00 C ATOM 258 CG ASN A 18 9.655 -4.497 6.859 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.675 -4.849 7.435 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.608 -4.114 7.556 1.00 0.00 N ATOM 0 H ASN A 18 9.485 -4.795 2.990 1.00 0.00 H new ATOM 0 HA ASN A 18 10.132 -6.578 5.067 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.466 -4.062 4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.731 -3.844 5.039 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.647 -4.111 8.575 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.757 -3.820 7.077 1.00 0.00 H new ATOM 267 N TYR A 19 6.929 -6.407 4.551 1.00 0.00 N ATOM 268 CA TYR A 19 5.587 -6.858 4.934 1.00 0.00 C ATOM 269 C TYR A 19 5.169 -8.204 4.312 1.00 0.00 C ATOM 270 O TYR A 19 4.003 -8.593 4.394 1.00 0.00 O ATOM 271 CB TYR A 19 4.597 -5.727 4.638 1.00 0.00 C ATOM 272 CG TYR A 19 4.949 -4.399 5.292 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.205 -4.338 6.676 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.036 -3.226 4.519 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.506 -3.108 7.287 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.340 -1.991 5.124 1.00 0.00 C ATOM 277 CZ TYR A 19 5.562 -1.927 6.517 1.00 0.00 C ATOM 278 OH TYR A 19 5.811 -0.741 7.136 1.00 0.00 O ATOM 0 H TYR A 19 6.945 -5.966 3.632 1.00 0.00 H new ATOM 0 HA TYR A 19 5.590 -7.072 6.003 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.540 -5.583 3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.605 -6.031 4.972 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.170 -5.239 7.270 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.868 -3.273 3.453 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.695 -3.067 8.350 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.403 -1.095 4.524 1.00 0.00 H new ATOM 0 HH TYR A 19 5.819 -0.021 6.472 1.00 0.00 H new ATOM 288 N CYS A 20 6.118 -8.940 3.724 1.00 0.00 N ATOM 289 CA CYS A 20 5.907 -10.289 3.181 1.00 0.00 C ATOM 290 C CYS A 20 5.938 -11.409 4.249 1.00 0.00 C ATOM 291 O CYS A 20 5.819 -12.588 3.910 1.00 0.00 O ATOM 292 CB CYS A 20 6.936 -10.563 2.075 1.00 0.00 C ATOM 293 SG CYS A 20 6.892 -9.561 0.556 1.00 0.00 S ATOM 0 H CYS A 20 7.076 -8.608 3.609 1.00 0.00 H new ATOM 0 HA CYS A 20 4.897 -10.308 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.927 -10.451 2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.833 -11.608 1.782 1.00 0.00 H new ATOM 298 N ASN A 21 6.111 -11.060 5.528 1.00 0.00 N ATOM 299 CA ASN A 21 6.151 -11.979 6.672 1.00 0.00 C ATOM 300 C ASN A 21 5.275 -11.462 7.828 1.00 0.00 C ATOM 301 O ASN A 21 5.340 -10.281 8.199 1.00 0.00 O ATOM 302 CB ASN A 21 7.617 -12.180 7.107 1.00 0.00 C ATOM 303 CG ASN A 21 8.461 -12.874 6.049 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.183 -12.249 5.283 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.402 -14.185 5.967 1.00 0.00 N ATOM 0 H ASN A 21 6.232 -10.086 5.807 1.00 0.00 H new ATOM 0 HA ASN A 21 5.740 -12.944 6.378 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.058 -11.210 7.337 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.641 -12.767 8.025 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.957 -14.678 5.267 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.802 -14.709 6.603 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 6.438 1.375 -5.417 1.00 0.00 N ATOM 314 CA PHE B 1 6.319 1.495 -6.870 1.00 0.00 C ATOM 315 C PHE B 1 6.801 2.863 -7.375 1.00 0.00 C ATOM 316 O PHE B 1 6.419 3.902 -6.835 1.00 0.00 O ATOM 317 CB PHE B 1 4.866 1.229 -7.308 1.00 0.00 C ATOM 318 CG PHE B 1 4.510 -0.233 -7.528 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.804 -1.198 -6.547 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.868 -0.631 -8.719 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.475 -2.546 -6.759 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.525 -1.980 -8.923 1.00 0.00 C ATOM 323 CZ PHE B 1 3.841 -2.941 -7.947 1.00 0.00 C ATOM 0 H1 PHE B 1 6.282 0.386 -5.136 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.389 1.673 -5.121 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.727 1.981 -4.959 1.00 0.00 H new ATOM 0 HA PHE B 1 6.967 0.743 -7.320 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.196 1.639 -6.553 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.677 1.775 -8.232 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.285 -0.900 -5.627 1.00 0.00 H new ATOM 0 HD2 PHE B 1 3.639 0.103 -9.478 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.711 -3.282 -6.005 1.00 0.00 H new ATOM 0 HE2 PHE B 1 3.019 -2.277 -9.830 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.597 -3.980 -8.111 1.00 0.00 H new ATOM 333 N VAL B 2 7.626 2.851 -8.433 1.00 0.00 N ATOM 334 CA VAL B 2 8.088 4.023 -9.217 1.00 0.00 C ATOM 335 C VAL B 2 8.612 5.191 -8.348 1.00 0.00 C ATOM 336 O VAL B 2 8.462 6.365 -8.687 1.00 0.00 O ATOM 337 CB VAL B 2 7.042 4.445 -10.287 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.688 5.199 -11.462 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.315 3.249 -10.927 1.00 0.00 C ATOM 0 H VAL B 2 8.014 1.978 -8.790 1.00 0.00 H new ATOM 0 HA VAL B 2 8.972 3.699 -9.767 1.00 0.00 H new ATOM 0 HB VAL B 2 6.344 5.073 -9.734 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.920 5.474 -12.184 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.177 6.100 -11.091 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.426 4.558 -11.944 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.599 3.611 -11.665 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.042 2.600 -11.415 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.788 2.688 -10.155 1.00 0.00 H new ATOM 349 N ASN B 3 9.213 4.870 -7.195 1.00 0.00 N ATOM 350 CA ASN B 3 9.678 5.815 -6.167 1.00 0.00 C ATOM 351 C ASN B 3 8.612 6.866 -5.768 1.00 0.00 C ATOM 352 O ASN B 3 8.897 8.065 -5.711 1.00 0.00 O ATOM 353 CB ASN B 3 11.044 6.408 -6.579 1.00 0.00 C ATOM 354 CG ASN B 3 12.158 5.380 -6.722 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.042 4.218 -6.357 1.00 0.00 O ATOM 356 ND2 ASN B 3 13.294 5.781 -7.249 1.00 0.00 N ATOM 0 H ASN B 3 9.398 3.900 -6.940 1.00 0.00 H new ATOM 0 HA ASN B 3 9.835 5.264 -5.240 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.927 6.934 -7.527 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.343 7.149 -5.838 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.069 5.125 -7.350 1.00 0.00 H new ATOM 0 HD22 ASN B 3 13.400 6.748 -7.556 1.00 0.00 H new ATOM 363 N GLN B 4 7.377 6.421 -5.501 1.00 0.00 N ATOM 364 CA GLN B 4 6.235 7.272 -5.130 1.00 0.00 C ATOM 365 C GLN B 4 5.886 7.230 -3.628 1.00 0.00 C ATOM 366 O GLN B 4 6.205 6.282 -2.903 1.00 0.00 O ATOM 367 CB GLN B 4 4.999 6.881 -5.965 1.00 0.00 C ATOM 368 CG GLN B 4 5.187 7.126 -7.471 1.00 0.00 C ATOM 369 CD GLN B 4 3.946 6.807 -8.308 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.906 6.367 -7.832 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.003 7.027 -9.606 1.00 0.00 N ATOM 0 H GLN B 4 7.136 5.430 -5.538 1.00 0.00 H new ATOM 0 HA GLN B 4 6.536 8.297 -5.345 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.775 5.827 -5.800 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.137 7.449 -5.615 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.462 8.169 -7.628 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.020 6.520 -7.827 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.858 7.393 -10.024 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.192 6.831 -10.193 1.00 0.00 H new ATOM 380 N HIS B 5 5.143 8.247 -3.181 1.00 0.00 N ATOM 381 CA HIS B 5 4.337 8.214 -1.955 1.00 0.00 C ATOM 382 C HIS B 5 3.042 7.426 -2.213 1.00 0.00 C ATOM 383 O HIS B 5 2.069 7.976 -2.737 1.00 0.00 O ATOM 384 CB HIS B 5 4.032 9.656 -1.504 1.00 0.00 C ATOM 385 CG HIS B 5 5.216 10.385 -0.920 1.00 0.00 C ATOM 386 ND1 HIS B 5 6.018 11.312 -1.592 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.664 10.264 0.362 1.00 0.00 C ATOM 388 CE1 HIS B 5 6.935 11.718 -0.697 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.739 11.116 0.488 1.00 0.00 N ATOM 0 H HIS B 5 5.083 9.138 -3.673 1.00 0.00 H new ATOM 0 HA HIS B 5 4.888 7.714 -1.158 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.657 10.220 -2.358 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.233 9.632 -0.763 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.255 9.624 1.130 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.721 12.430 -0.902 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.290 11.264 1.333 1.00 0.00 H new ATOM 397 N LEU B 6 3.022 6.131 -1.875 1.00 0.00 N ATOM 398 CA LEU B 6 1.835 5.269 -2.004 1.00 0.00 C ATOM 399 C LEU B 6 0.819 5.585 -0.889 1.00 0.00 C ATOM 400 O LEU B 6 0.828 4.987 0.189 1.00 0.00 O ATOM 401 CB LEU B 6 2.241 3.781 -2.049 1.00 0.00 C ATOM 402 CG LEU B 6 3.238 3.377 -3.152 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.422 1.860 -3.129 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.785 3.794 -4.551 1.00 0.00 C ATOM 0 H LEU B 6 3.836 5.645 -1.500 1.00 0.00 H new ATOM 0 HA LEU B 6 1.338 5.480 -2.951 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.673 3.515 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.337 3.184 -2.170 1.00 0.00 H new ATOM 0 HG LEU B 6 4.173 3.897 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.127 1.567 -3.907 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.808 1.555 -2.156 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.462 1.374 -3.307 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.530 3.481 -5.283 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.830 3.321 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.672 4.877 -4.589 1.00 0.00 H new ATOM 416 N CYS B 7 -0.018 6.589 -1.142 1.00 0.00 N ATOM 417 CA CYS B 7 -0.846 7.275 -0.151 1.00 0.00 C ATOM 418 C CYS B 7 -2.296 7.421 -0.642 1.00 0.00 C ATOM 419 O CYS B 7 -2.537 7.824 -1.783 1.00 0.00 O ATOM 420 CB CYS B 7 -0.184 8.633 0.108 1.00 0.00 C ATOM 421 SG CYS B 7 -1.041 9.739 1.261 1.00 0.00 S ATOM 0 H CYS B 7 -0.143 6.963 -2.083 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.908 6.703 0.775 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.822 8.456 0.488 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.078 9.149 -0.846 1.00 0.00 H new ATOM 426 N GLY B 8 -3.268 7.064 0.205 1.00 0.00 N ATOM 427 CA GLY B 8 -4.713 7.070 -0.091 1.00 0.00 C ATOM 428 C GLY B 8 -5.194 5.977 -1.067 1.00 0.00 C ATOM 429 O GLY B 8 -6.338 5.529 -0.975 1.00 0.00 O ATOM 0 H GLY B 8 -3.066 6.750 1.154 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.259 6.962 0.846 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.978 8.044 -0.504 1.00 0.00 H new ATOM 433 N SER B 9 -4.323 5.520 -1.970 1.00 0.00 N ATOM 434 CA SER B 9 -4.546 4.453 -2.954 1.00 0.00 C ATOM 435 C SER B 9 -3.217 3.761 -3.322 1.00 0.00 C ATOM 436 O SER B 9 -2.156 4.121 -2.802 1.00 0.00 O ATOM 437 CB SER B 9 -5.219 5.060 -4.196 1.00 0.00 C ATOM 438 OG SER B 9 -5.751 4.041 -5.029 1.00 0.00 O ATOM 0 H SER B 9 -3.383 5.909 -2.039 1.00 0.00 H new ATOM 0 HA SER B 9 -5.198 3.691 -2.528 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.015 5.738 -3.889 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.494 5.652 -4.755 1.00 0.00 H new ATOM 0 HG SER B 9 -6.176 4.448 -5.813 1.00 0.00 H new ATOM 444 N HIS B 10 -3.270 2.771 -4.221 1.00 0.00 N ATOM 445 CA HIS B 10 -2.155 1.987 -4.795 1.00 0.00 C ATOM 446 C HIS B 10 -1.357 1.100 -3.820 1.00 0.00 C ATOM 447 O HIS B 10 -0.932 0.019 -4.216 1.00 0.00 O ATOM 448 CB HIS B 10 -1.268 2.914 -5.650 1.00 0.00 C ATOM 449 CG HIS B 10 -0.450 2.190 -6.695 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.659 2.234 -8.077 1.00 0.00 N ATOM 451 CD2 HIS B 10 0.603 1.364 -6.442 1.00 0.00 C ATOM 452 CE1 HIS B 10 0.271 1.426 -8.618 1.00 0.00 C ATOM 453 NE2 HIS B 10 1.041 0.887 -7.656 1.00 0.00 N ATOM 0 H HIS B 10 -4.166 2.468 -4.602 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.617 1.231 -5.430 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.901 3.650 -6.145 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.594 3.463 -4.992 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.016 1.128 -5.472 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.383 1.237 -9.675 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.814 0.238 -7.801 1.00 0.00 H new ATOM 461 N LEU B 11 -1.183 1.476 -2.549 1.00 0.00 N ATOM 462 CA LEU B 11 -0.340 0.748 -1.587 1.00 0.00 C ATOM 463 C LEU B 11 -0.740 -0.728 -1.405 1.00 0.00 C ATOM 464 O LEU B 11 0.125 -1.603 -1.411 1.00 0.00 O ATOM 465 CB LEU B 11 -0.361 1.504 -0.246 1.00 0.00 C ATOM 466 CG LEU B 11 0.483 0.851 0.866 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.952 0.661 0.491 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.432 1.716 2.117 1.00 0.00 C ATOM 0 H LEU B 11 -1.627 2.304 -2.152 1.00 0.00 H new ATOM 0 HA LEU B 11 0.673 0.715 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.001 2.520 -0.410 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.393 1.583 0.097 1.00 0.00 H new ATOM 0 HG LEU B 11 0.051 -0.136 1.031 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.483 0.196 1.322 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.023 0.021 -0.388 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.400 1.630 0.271 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.029 1.254 2.903 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.831 2.705 1.892 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.601 1.809 2.453 1.00 0.00 H new ATOM 480 N VAL B 12 -2.038 -1.023 -1.286 1.00 0.00 N ATOM 481 CA VAL B 12 -2.534 -2.400 -1.148 1.00 0.00 C ATOM 482 C VAL B 12 -2.351 -3.210 -2.434 1.00 0.00 C ATOM 483 O VAL B 12 -1.990 -4.382 -2.370 1.00 0.00 O ATOM 484 CB VAL B 12 -3.997 -2.424 -0.670 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.107 -1.825 0.736 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.983 -1.691 -1.592 1.00 0.00 C ATOM 0 H VAL B 12 -2.775 -0.318 -1.282 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.927 -2.882 -0.381 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.279 -3.477 -0.678 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.147 -1.848 1.061 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.497 -2.406 1.428 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.755 -0.794 0.721 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.989 -1.759 -1.177 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.695 -0.643 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.966 -2.150 -2.581 1.00 0.00 H new ATOM 496 N GLU B 13 -2.507 -2.584 -3.603 1.00 0.00 N ATOM 497 CA GLU B 13 -2.260 -3.218 -4.908 1.00 0.00 C ATOM 498 C GLU B 13 -0.771 -3.538 -5.097 1.00 0.00 C ATOM 499 O GLU B 13 -0.423 -4.643 -5.519 1.00 0.00 O ATOM 500 CB GLU B 13 -2.759 -2.327 -6.058 1.00 0.00 C ATOM 501 CG GLU B 13 -4.274 -2.088 -6.000 1.00 0.00 C ATOM 502 CD GLU B 13 -4.753 -1.275 -7.217 1.00 0.00 C ATOM 503 OE1 GLU B 13 -4.775 -0.021 -7.145 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.125 -1.882 -8.252 1.00 0.00 O1- ATOM 0 H GLU B 13 -2.811 -1.613 -3.675 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.818 -4.154 -4.926 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.241 -1.368 -6.022 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.504 -2.791 -7.010 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -4.795 -3.045 -5.970 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.527 -1.558 -5.082 1.00 0.00 H new ATOM 511 N ALA B 14 0.117 -2.617 -4.708 1.00 0.00 N ATOM 512 CA ALA B 14 1.551 -2.859 -4.678 1.00 0.00 C ATOM 513 C ALA B 14 1.917 -3.996 -3.708 1.00 0.00 C ATOM 514 O ALA B 14 2.697 -4.876 -4.066 1.00 0.00 O ATOM 515 CB ALA B 14 2.246 -1.546 -4.318 1.00 0.00 C ATOM 0 H ALA B 14 -0.147 -1.680 -4.405 1.00 0.00 H new ATOM 0 HA ALA B 14 1.891 -3.191 -5.659 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.324 -1.701 -4.289 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.008 -0.791 -5.067 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.902 -1.208 -3.341 1.00 0.00 H new ATOM 521 N LEU B 15 1.314 -4.053 -2.517 1.00 0.00 N ATOM 522 CA LEU B 15 1.562 -5.127 -1.549 1.00 0.00 C ATOM 523 C LEU B 15 1.022 -6.496 -1.999 1.00 0.00 C ATOM 524 O LEU B 15 1.693 -7.501 -1.763 1.00 0.00 O ATOM 525 CB LEU B 15 1.031 -4.704 -0.167 1.00 0.00 C ATOM 526 CG LEU B 15 2.039 -3.812 0.582 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.392 -3.010 1.710 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.150 -4.664 1.198 1.00 0.00 C ATOM 0 H LEU B 15 0.641 -3.357 -2.196 1.00 0.00 H new ATOM 0 HA LEU B 15 2.640 -5.273 -1.481 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.090 -4.168 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.818 -5.592 0.428 1.00 0.00 H new ATOM 0 HG LEU B 15 2.437 -3.120 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.149 -2.400 2.203 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.616 -2.364 1.299 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.949 -3.693 2.434 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.854 -4.019 1.724 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.716 -5.376 1.900 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.673 -5.205 0.410 1.00 0.00 H new ATOM 540 N TYR B 16 -0.098 -6.562 -2.727 1.00 0.00 N ATOM 541 CA TYR B 16 -0.549 -7.800 -3.385 1.00 0.00 C ATOM 542 C TYR B 16 0.437 -8.292 -4.465 1.00 0.00 C ATOM 543 O TYR B 16 0.594 -9.502 -4.644 1.00 0.00 O ATOM 544 CB TYR B 16 -1.950 -7.609 -3.997 1.00 0.00 C ATOM 545 CG TYR B 16 -3.096 -7.650 -3.001 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.253 -8.774 -2.168 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.022 -6.590 -2.923 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.293 -8.813 -1.222 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.069 -6.627 -1.981 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.201 -7.737 -1.117 1.00 0.00 C ATOM 551 OH TYR B 16 -6.193 -7.771 -0.186 1.00 0.00 O ATOM 0 H TYR B 16 -0.717 -5.765 -2.878 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.592 -8.567 -2.612 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.975 -6.652 -4.518 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.112 -8.384 -4.746 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.573 -9.609 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.928 -5.745 -3.589 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.397 -9.670 -0.573 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.770 -5.808 -1.919 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.728 -6.952 -0.248 1.00 0.00 H new ATOM 561 N LEU B 17 1.123 -7.381 -5.168 1.00 0.00 N ATOM 562 CA LEU B 17 2.108 -7.705 -6.212 1.00 0.00 C ATOM 563 C LEU B 17 3.500 -8.055 -5.649 1.00 0.00 C ATOM 564 O LEU B 17 4.178 -8.930 -6.193 1.00 0.00 O ATOM 565 CB LEU B 17 2.183 -6.528 -7.207 1.00 0.00 C ATOM 566 CG LEU B 17 0.927 -6.359 -8.086 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.974 -5.026 -8.835 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.799 -7.475 -9.128 1.00 0.00 C ATOM 0 H LEU B 17 1.007 -6.378 -5.025 1.00 0.00 H new ATOM 0 HA LEU B 17 1.772 -8.606 -6.724 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.349 -5.606 -6.649 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.049 -6.669 -7.854 1.00 0.00 H new ATOM 0 HG LEU B 17 0.071 -6.397 -7.412 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.080 -4.923 -9.451 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.017 -4.207 -8.117 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.858 -4.997 -9.472 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.100 -7.315 -9.724 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.673 -7.466 -9.779 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.733 -8.439 -8.623 1.00 0.00 H new ATOM 580 N VAL B 18 3.923 -7.412 -4.556 1.00 0.00 N ATOM 581 CA VAL B 18 5.241 -7.607 -3.911 1.00 0.00 C ATOM 582 C VAL B 18 5.236 -8.787 -2.937 1.00 0.00 C ATOM 583 O VAL B 18 6.209 -9.539 -2.876 1.00 0.00 O ATOM 584 CB VAL B 18 5.685 -6.303 -3.214 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.997 -6.417 -2.430 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.923 -5.221 -4.267 1.00 0.00 C ATOM 0 H VAL B 18 3.347 -6.720 -4.076 1.00 0.00 H new ATOM 0 HA VAL B 18 5.964 -7.852 -4.689 1.00 0.00 H new ATOM 0 HB VAL B 18 4.881 -6.069 -2.516 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.233 -5.456 -1.973 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.891 -7.172 -1.651 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.802 -6.704 -3.107 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.237 -4.299 -3.777 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.701 -5.549 -4.956 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.001 -5.042 -4.820 1.00 0.00 H new ATOM 596 N CYS B 19 4.124 -8.988 -2.225 1.00 0.00 N ATOM 597 CA CYS B 19 3.932 -10.030 -1.211 1.00 0.00 C ATOM 598 C CYS B 19 2.700 -10.932 -1.499 1.00 0.00 C ATOM 599 O CYS B 19 1.851 -11.141 -0.633 1.00 0.00 O ATOM 600 CB CYS B 19 3.858 -9.351 0.166 1.00 0.00 C ATOM 601 SG CYS B 19 5.271 -8.323 0.651 1.00 0.00 S ATOM 0 H CYS B 19 3.296 -8.404 -2.344 1.00 0.00 H new ATOM 0 HA CYS B 19 4.781 -10.713 -1.234 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.963 -8.730 0.190 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.728 -10.127 0.920 1.00 0.00 H new ATOM 606 N GLY B 20 2.529 -11.498 -2.696 1.00 0.00 N ATOM 607 CA GLY B 20 3.474 -11.551 -3.817 1.00 0.00 C ATOM 608 C GLY B 20 3.285 -12.804 -4.677 1.00 0.00 C ATOM 609 O GLY B 20 2.242 -13.457 -4.622 1.00 0.00 O ATOM 0 H GLY B 20 1.655 -11.970 -2.926 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.348 -10.664 -4.438 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.493 -11.528 -3.432 1.00 0.00 H new ATOM 613 N GLU B 21 4.326 -13.190 -5.420 1.00 0.00 N ATOM 614 CA GLU B 21 4.346 -14.384 -6.291 1.00 0.00 C ATOM 615 C GLU B 21 4.133 -15.715 -5.530 1.00 0.00 C ATOM 616 O GLU B 21 3.766 -16.731 -6.131 1.00 0.00 O ATOM 617 CB GLU B 21 5.675 -14.373 -7.073 1.00 0.00 C ATOM 618 CG GLU B 21 5.736 -15.393 -8.219 1.00 0.00 C ATOM 619 CD GLU B 21 7.003 -15.188 -9.073 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.073 -15.746 -8.727 1.00 0.00 O ATOM 621 OE2 GLU B 21 6.936 -14.477 -10.107 1.00 0.00 O1- ATOM 0 H GLU B 21 5.204 -12.672 -5.438 1.00 0.00 H new ATOM 0 HA GLU B 21 3.499 -14.330 -6.975 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.836 -13.375 -7.480 1.00 0.00 H new ATOM 0 HB3 GLU B 21 6.493 -14.571 -6.381 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.727 -16.404 -7.812 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.850 -15.294 -8.846 1.00 0.00 H new ATOM 628 N ARG B 22 4.314 -15.712 -4.199 1.00 0.00 N ATOM 629 CA ARG B 22 3.967 -16.820 -3.288 1.00 0.00 C ATOM 630 C ARG B 22 3.267 -16.354 -1.997 1.00 0.00 C ATOM 631 O ARG B 22 3.375 -16.995 -0.950 1.00 0.00 O ATOM 632 CB ARG B 22 5.225 -17.691 -3.059 1.00 0.00 C ATOM 633 CG ARG B 22 4.954 -19.193 -2.830 1.00 0.00 C ATOM 634 CD ARG B 22 4.066 -19.869 -3.892 1.00 0.00 C ATOM 635 NE ARG B 22 4.390 -19.433 -5.267 1.00 0.00 N ATOM 636 CZ ARG B 22 5.163 -20.021 -6.159 1.00 0.00 C ATOM 637 NH1 ARG B 22 5.765 -21.155 -5.931 1.00 0.00 N ATOM 638 NH2 ARG B 22 5.345 -19.452 -7.314 1.00 0.00 N1+ ATOM 0 H ARG B 22 4.719 -14.914 -3.710 1.00 0.00 H new ATOM 0 HA ARG B 22 3.209 -17.446 -3.759 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.882 -17.585 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG B 22 5.765 -17.300 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.909 -19.716 -2.792 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.484 -19.316 -1.854 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.181 -20.951 -3.821 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.020 -19.646 -3.681 1.00 0.00 H new ATOM 0 HE ARG B 22 3.957 -18.559 -5.566 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.647 -21.624 -5.033 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.354 -21.574 -6.651 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.892 -18.562 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.940 -19.896 -8.013 1.00 0.00 H new ATOM 652 N GLY B 23 2.544 -15.232 -2.073 1.00 0.00 N ATOM 653 CA GLY B 23 1.827 -14.621 -0.945 1.00 0.00 C ATOM 654 C GLY B 23 2.740 -14.008 0.128 1.00 0.00 C ATOM 655 O GLY B 23 3.916 -13.723 -0.117 1.00 0.00 O ATOM 0 H GLY B 23 2.437 -14.709 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.165 -13.845 -1.328 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.195 -15.377 -0.479 1.00 0.00 H new HETATM 659 N DHI B 24 2.179 -13.790 1.323 1.00 0.00 N HETATM 660 CA DHI B 24 2.883 -13.317 2.532 1.00 0.00 C HETATM 661 C DHI B 24 2.298 -12.023 3.143 1.00 0.00 C HETATM 662 O DHI B 24 2.631 -11.652 4.269 1.00 0.00 O HETATM 663 CB DHI B 24 2.974 -14.468 3.550 1.00 0.00 C HETATM 664 CG DHI B 24 1.635 -15.010 3.989 1.00 0.00 C HETATM 665 ND1 DHI B 24 0.907 -14.598 5.110 1.00 0.00 N HETATM 666 CD2 DHI B 24 0.931 -15.979 3.338 1.00 0.00 C HETATM 667 CE1 DHI B 24 -0.224 -15.327 5.102 1.00 0.00 C HETATM 668 NE2 DHI B 24 -0.235 -16.165 4.050 1.00 0.00 N HETATM 0 HE2 DHI B 24 -0.978 -16.825 3.819 1.00 0.00 H new HETATM 0 HE1 DHI B 24 -1.019 -15.249 5.844 1.00 0.00 H new HETATM 0 HD2 DHI B 24 1.231 -16.504 2.431 1.00 0.00 H new HETATM 0 HD1 DHI B 24 1.178 -13.890 5.793 1.00 0.00 H new HETATM 0 HB3 DHI B 24 3.557 -15.279 3.114 1.00 0.00 H new HETATM 0 HB2 DHI B 24 3.519 -14.120 4.428 1.00 0.00 H new HETATM 0 HA DHI B 24 3.889 -13.025 2.231 1.00 0.00 H new ATOM 676 N PHE B 25 1.445 -11.315 2.396 1.00 0.00 N ATOM 677 CA PHE B 25 0.803 -10.060 2.807 1.00 0.00 C ATOM 678 C PHE B 25 -0.273 -10.243 3.902 1.00 0.00 C ATOM 679 O PHE B 25 -0.874 -11.310 4.056 1.00 0.00 O ATOM 680 CB PHE B 25 0.223 -9.391 1.546 1.00 0.00 C ATOM 681 CG PHE B 25 -0.494 -8.064 1.711 1.00 0.00 C ATOM 682 CD1 PHE B 25 0.009 -7.053 2.556 1.00 0.00 C ATOM 683 CD2 PHE B 25 -1.668 -7.827 0.974 1.00 0.00 C ATOM 684 CE1 PHE B 25 -0.706 -5.853 2.715 1.00 0.00 C ATOM 685 CE2 PHE B 25 -2.343 -6.601 1.082 1.00 0.00 C ATOM 686 CZ PHE B 25 -1.870 -5.618 1.965 1.00 0.00 C ATOM 0 H PHE B 25 1.173 -11.608 1.458 1.00 0.00 H new ATOM 0 HA PHE B 25 1.556 -9.421 3.269 1.00 0.00 H new ATOM 0 HB2 PHE B 25 1.040 -9.244 0.840 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.473 -10.092 1.086 1.00 0.00 H new ATOM 0 HD1 PHE B 25 0.942 -7.200 3.080 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -2.053 -8.595 0.319 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -0.359 -5.109 3.417 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -3.225 -6.415 0.487 1.00 0.00 H new ATOM 0 HZ PHE B 25 -2.400 -4.683 2.068 1.00 0.00 H new ATOM 696 N TYR B 26 -0.544 -9.158 4.636 1.00 0.00 N ATOM 697 CA TYR B 26 -1.622 -9.010 5.622 1.00 0.00 C ATOM 698 C TYR B 26 -3.031 -9.277 5.051 1.00 0.00 C ATOM 699 O TYR B 26 -3.849 -9.900 5.731 1.00 0.00 O ATOM 700 CB TYR B 26 -1.530 -7.581 6.177 1.00 0.00 C ATOM 701 CG TYR B 26 -2.644 -7.211 7.132 1.00 0.00 C ATOM 702 CD1 TYR B 26 -2.725 -7.841 8.387 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.618 -6.267 6.749 1.00 0.00 C ATOM 704 CE1 TYR B 26 -3.789 -7.538 9.257 1.00 0.00 C ATOM 705 CE2 TYR B 26 -4.680 -5.959 7.620 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.771 -6.597 8.878 1.00 0.00 C ATOM 707 OH TYR B 26 -5.798 -6.313 9.726 1.00 0.00 O ATOM 0 H TYR B 26 0.016 -8.309 4.553 1.00 0.00 H new ATOM 0 HA TYR B 26 -1.486 -9.761 6.400 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -0.575 -7.463 6.688 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -1.534 -6.879 5.343 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.972 -8.556 8.683 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.550 -5.780 5.787 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.855 -8.027 10.218 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.426 -5.235 7.327 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.386 -5.645 9.316 1.00 0.00 H new ATOM 717 N THR B 27 -3.303 -8.849 3.810 1.00 0.00 N ATOM 718 CA THR B 27 -4.586 -9.036 3.091 1.00 0.00 C ATOM 719 C THR B 27 -5.778 -8.425 3.862 1.00 0.00 C ATOM 720 O THR B 27 -6.519 -9.144 4.543 1.00 0.00 O ATOM 721 CB THR B 27 -4.791 -10.518 2.708 1.00 0.00 C ATOM 722 OG1 THR B 27 -3.698 -10.943 1.914 1.00 0.00 O ATOM 723 CG2 THR B 27 -6.046 -10.786 1.872 1.00 0.00 C ATOM 0 H THR B 27 -2.614 -8.343 3.253 1.00 0.00 H new ATOM 0 HA THR B 27 -4.537 -8.479 2.155 1.00 0.00 H new ATOM 0 HB THR B 27 -4.885 -11.052 3.654 1.00 0.00 H new ATOM 0 HG1 THR B 27 -3.819 -11.884 1.668 1.00 0.00 H new ATOM 0 HG21 THR B 27 -6.113 -11.850 1.647 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.929 -10.477 2.432 1.00 0.00 H new ATOM 0 HG23 THR B 27 -5.991 -10.222 0.941 1.00 0.00 H new ATOM 731 N PRO B 28 -5.970 -7.089 3.806 1.00 0.00 N ATOM 732 CA PRO B 28 -7.045 -6.397 4.521 1.00 0.00 C ATOM 733 C PRO B 28 -8.444 -6.778 3.997 1.00 0.00 C ATOM 734 O PRO B 28 -8.620 -7.086 2.814 1.00 0.00 O ATOM 735 CB PRO B 28 -6.756 -4.900 4.345 1.00 0.00 C ATOM 736 CG PRO B 28 -6.018 -4.842 3.009 1.00 0.00 C ATOM 737 CD PRO B 28 -5.199 -6.132 3.022 1.00 0.00 C ATOM 0 HA PRO B 28 -7.061 -6.682 5.573 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -7.674 -4.312 4.324 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.146 -4.509 5.159 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -6.708 -4.809 2.166 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -5.383 -3.959 2.935 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -5.034 -6.500 2.009 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.217 -5.966 3.465 1.00 0.00 H new ATOM 745 N LYS B 29 -9.448 -6.723 4.884 1.00 0.00 N ATOM 746 CA LYS B 29 -10.851 -7.119 4.620 1.00 0.00 C ATOM 747 C LYS B 29 -11.881 -6.040 5.025 1.00 0.00 C ATOM 748 O LYS B 29 -13.052 -6.345 5.257 1.00 0.00 O ATOM 749 CB LYS B 29 -11.095 -8.505 5.261 1.00 0.00 C ATOM 750 CG LYS B 29 -12.186 -9.323 4.546 1.00 0.00 C ATOM 751 CD LYS B 29 -12.350 -10.704 5.200 1.00 0.00 C ATOM 752 CE LYS B 29 -13.383 -11.581 4.476 1.00 0.00 C ATOM 753 NZ LYS B 29 -14.774 -11.076 4.638 1.00 0.00 N1+ ATOM 0 H LYS B 29 -9.308 -6.392 5.838 1.00 0.00 H new ATOM 0 HA LYS B 29 -11.006 -7.206 3.545 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -10.163 -9.070 5.253 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -11.377 -8.370 6.305 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -13.133 -8.784 4.582 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -11.927 -9.442 3.494 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -11.387 -11.215 5.208 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -12.652 -10.576 6.240 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -13.137 -11.625 3.415 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -13.323 -12.599 4.860 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -15.432 -11.702 4.131 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -15.021 -11.058 5.648 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -14.842 -10.114 4.248 1.00 0.00 H new ATOM 767 N THR B 30 -11.433 -4.779 5.104 1.00 0.00 N ATOM 768 CA THR B 30 -12.177 -3.576 5.557 1.00 0.00 C ATOM 769 C THR B 30 -12.866 -3.775 6.919 1.00 0.00 C ATOM 770 O THR B 30 -14.105 -3.942 6.995 1.00 0.00 O ATOM 771 CB THR B 30 -13.119 -3.035 4.468 1.00 0.00 C ATOM 772 OG1 THR B 30 -12.420 -2.949 3.240 1.00 0.00 O ATOM 773 CG2 THR B 30 -13.619 -1.619 4.772 1.00 0.00 C ATOM 774 OXT THR B 30 -12.135 -3.761 7.937 1.00 0.00 O1- ATOM 0 H THR B 30 -10.476 -4.548 4.837 1.00 0.00 H new ATOM 0 HA THR B 30 -11.435 -2.796 5.727 1.00 0.00 H new ATOM 0 HB THR B 30 -13.965 -3.722 4.426 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.020 -2.606 2.545 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.280 -1.287 3.971 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.165 -1.621 5.716 1.00 0.00 H new ATOM 0 HG23 THR B 30 -12.769 -0.941 4.846 1.00 0.00 H new TER 782 THR B 30