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 12 SER OG : rot 78:sc= 1.12 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.972 K(o=2.8,f=1.3) USER MOD Set 1.3: B 3 ASN : amide:sc= 0.726 K(o=2.8,f=1.1) USER MOD Set 2.1: A 1 GLY N :NH3+ -158:sc= 0.848 (180deg=0) USER MOD Set 2.2: A 5 GLN : amide:sc= 0.761 K(o=1.6,f=-3.2) USER MOD Set 2.3: A 19 TYR OH : rot -20:sc= 0.0259 USER MOD Single : A 8 THR OG1 : rot 150:sc= 0.0147 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0386 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 21 ASN : amide:sc= 0.792 K(o=0.79,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.825 K(o=0.82,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.64! K(o=-1.6!,f=-0.017) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -167:sc= 0.11 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 155:sc= 1.21 (180deg=0.759) USER MOD Single : B 30 THR OG1 : rot 42:sc= 0.0214 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.147 -2.703 -0.829 1.00 0.00 N ATOM 2 CA GLY A 1 -1.174 -2.344 -1.831 1.00 0.00 C ATOM 3 C GLY A 1 -0.897 -0.978 -2.440 1.00 0.00 C ATOM 4 O GLY A 1 -0.511 -0.054 -1.727 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.128 -3.736 -0.706 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.785 -2.376 -1.154 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.375 -2.251 0.079 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.197 -3.098 -2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.158 -2.343 -1.362 1.00 0.00 H new ATOM 10 N ILE A 2 -1.113 -0.842 -3.753 1.00 0.00 N ATOM 11 CA ILE A 2 -0.753 0.321 -4.595 1.00 0.00 C ATOM 12 C ILE A 2 -1.122 1.690 -3.990 1.00 0.00 C ATOM 13 O ILE A 2 -0.250 2.544 -3.828 1.00 0.00 O ATOM 14 CB ILE A 2 -1.318 0.100 -6.029 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.121 1.271 -7.012 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.818 -0.256 -6.074 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.325 1.721 -7.207 1.00 0.00 C ATOM 0 H ILE A 2 -1.569 -1.577 -4.294 1.00 0.00 H new ATOM 0 HA ILE A 2 0.335 0.372 -4.647 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.710 -0.746 -6.350 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.529 0.983 -7.981 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.705 2.122 -6.660 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.129 -0.393 -7.110 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.990 -1.178 -5.519 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.397 0.551 -5.625 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.356 2.548 -7.916 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.737 2.046 -6.252 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.916 0.890 -7.593 1.00 0.00 H new ATOM 29 N VAL A 3 -2.378 1.903 -3.587 1.00 0.00 N ATOM 30 CA VAL A 3 -2.837 3.193 -3.032 1.00 0.00 C ATOM 31 C VAL A 3 -2.188 3.514 -1.678 1.00 0.00 C ATOM 32 O VAL A 3 -1.679 4.615 -1.479 1.00 0.00 O ATOM 33 CB VAL A 3 -4.380 3.266 -3.017 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.067 2.123 -2.258 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.873 4.594 -2.437 1.00 0.00 C ATOM 0 H VAL A 3 -3.108 1.192 -3.633 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.495 3.987 -3.696 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.658 3.174 -4.067 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.148 2.256 -2.300 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.801 1.170 -2.716 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.741 2.129 -1.218 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.963 4.611 -2.442 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.513 4.700 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.495 5.418 -3.042 1.00 0.00 H new ATOM 45 N GLU A 4 -2.095 2.534 -0.780 1.00 0.00 N ATOM 46 CA GLU A 4 -1.444 2.660 0.538 1.00 0.00 C ATOM 47 C GLU A 4 0.097 2.600 0.496 1.00 0.00 C ATOM 48 O GLU A 4 0.749 2.584 1.544 1.00 0.00 O ATOM 49 CB GLU A 4 -2.047 1.649 1.528 1.00 0.00 C ATOM 50 CG GLU A 4 -3.512 1.982 1.833 1.00 0.00 C ATOM 51 CD GLU A 4 -4.081 1.047 2.917 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.534 -0.075 2.582 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -4.085 1.427 4.114 1.00 0.00 O ATOM 0 H GLU A 4 -2.478 1.603 -0.946 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.657 3.668 0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.978 0.643 1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.470 1.652 2.453 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.591 3.018 2.164 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.105 1.892 0.923 1.00 0.00 H new ATOM 60 N GLN A 5 0.688 2.620 -0.703 1.00 0.00 N ATOM 61 CA GLN A 5 2.127 2.802 -0.937 1.00 0.00 C ATOM 62 C GLN A 5 2.443 4.082 -1.735 1.00 0.00 C ATOM 63 O GLN A 5 3.485 4.697 -1.496 1.00 0.00 O ATOM 64 CB GLN A 5 2.678 1.551 -1.640 1.00 0.00 C ATOM 65 CG GLN A 5 2.740 0.350 -0.682 1.00 0.00 C ATOM 66 CD GLN A 5 3.182 -0.926 -1.389 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.376 -1.685 -1.915 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.465 -1.215 -1.449 1.00 0.00 N ATOM 0 H GLN A 5 0.160 2.506 -1.569 1.00 0.00 H new ATOM 0 HA GLN A 5 2.619 2.929 0.028 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.047 1.305 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.675 1.760 -2.029 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.431 0.571 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.759 0.194 -0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.149 -0.594 -1.016 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.776 -2.060 -1.928 1.00 0.00 H new ATOM 77 N CYS A 6 1.564 4.496 -2.658 1.00 0.00 N ATOM 78 CA CYS A 6 1.833 5.578 -3.616 1.00 0.00 C ATOM 79 C CYS A 6 0.844 6.762 -3.637 1.00 0.00 C ATOM 80 O CYS A 6 1.121 7.748 -4.325 1.00 0.00 O ATOM 81 CB CYS A 6 2.011 4.964 -5.003 1.00 0.00 C ATOM 82 SG CYS A 6 3.656 4.263 -5.269 1.00 0.00 S ATOM 0 H CYS A 6 0.636 4.085 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 6 2.748 6.057 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.264 4.184 -5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.823 5.728 -5.758 1.00 0.00 H new ATOM 87 N CYS A 7 -0.250 6.726 -2.864 1.00 0.00 N ATOM 88 CA CYS A 7 -0.996 7.938 -2.476 1.00 0.00 C ATOM 89 C CYS A 7 -0.551 8.445 -1.088 1.00 0.00 C ATOM 90 O CYS A 7 -0.602 9.643 -0.798 1.00 0.00 O ATOM 91 CB CYS A 7 -2.500 7.634 -2.545 1.00 0.00 C ATOM 92 SG CYS A 7 -3.621 9.004 -2.137 1.00 0.00 S ATOM 0 H CYS A 7 -0.644 5.862 -2.490 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.779 8.749 -3.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.733 7.290 -3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.712 6.806 -1.869 1.00 0.00 H new ATOM 97 N THR A 8 -0.055 7.535 -0.244 1.00 0.00 N ATOM 98 CA THR A 8 0.512 7.790 1.094 1.00 0.00 C ATOM 99 C THR A 8 1.965 8.291 1.057 1.00 0.00 C ATOM 100 O THR A 8 2.424 8.937 2.002 1.00 0.00 O ATOM 101 CB THR A 8 0.466 6.487 1.905 1.00 0.00 C ATOM 102 OG1 THR A 8 1.117 5.474 1.168 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.968 6.025 2.162 1.00 0.00 C ATOM 0 H THR A 8 -0.035 6.544 -0.485 1.00 0.00 H new ATOM 0 HA THR A 8 -0.089 8.577 1.550 1.00 0.00 H new ATOM 0 HB THR A 8 0.952 6.673 2.863 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.520 4.828 1.785 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.954 5.100 2.739 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.503 6.793 2.720 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.471 5.852 1.210 1.00 0.00 H new ATOM 111 N SER A 9 2.682 8.009 -0.035 1.00 0.00 N ATOM 112 CA SER A 9 4.051 8.452 -0.334 1.00 0.00 C ATOM 113 C SER A 9 4.227 8.644 -1.852 1.00 0.00 C ATOM 114 O SER A 9 3.270 8.502 -2.613 1.00 0.00 O ATOM 115 CB SER A 9 5.051 7.429 0.223 1.00 0.00 C ATOM 116 OG SER A 9 6.358 7.986 0.262 1.00 0.00 O ATOM 0 H SER A 9 2.300 7.429 -0.782 1.00 0.00 H new ATOM 0 HA SER A 9 4.240 9.413 0.144 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.749 7.123 1.225 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.049 6.533 -0.398 1.00 0.00 H new ATOM 0 HG SER A 9 6.985 7.324 0.621 1.00 0.00 H new ATOM 122 N ILE A 10 5.434 8.966 -2.320 1.00 0.00 N ATOM 123 CA ILE A 10 5.751 9.148 -3.748 1.00 0.00 C ATOM 124 C ILE A 10 5.637 7.827 -4.533 1.00 0.00 C ATOM 125 O ILE A 10 6.033 6.770 -4.037 1.00 0.00 O ATOM 126 CB ILE A 10 7.148 9.808 -3.892 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.047 11.267 -3.391 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.690 9.757 -5.331 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.312 12.118 -3.542 1.00 0.00 C ATOM 0 H ILE A 10 6.238 9.112 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 10 5.014 9.818 -4.190 1.00 0.00 H new ATOM 0 HB ILE A 10 7.860 9.244 -3.290 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.236 11.759 -3.928 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.768 11.250 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.669 10.234 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.780 8.718 -5.649 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.005 10.283 -5.997 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.124 13.121 -3.158 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.127 11.661 -2.980 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.586 12.178 -4.595 1.00 0.00 H new ATOM 141 N CYS A 11 5.170 7.909 -5.788 1.00 0.00 N ATOM 142 CA CYS A 11 5.426 6.904 -6.824 1.00 0.00 C ATOM 143 C CYS A 11 6.329 7.458 -7.939 1.00 0.00 C ATOM 144 O CYS A 11 6.237 8.624 -8.329 1.00 0.00 O ATOM 145 CB CYS A 11 4.126 6.345 -7.415 1.00 0.00 C ATOM 146 SG CYS A 11 3.912 4.547 -7.259 1.00 0.00 S ATOM 0 H CYS A 11 4.596 8.687 -6.114 1.00 0.00 H new ATOM 0 HA CYS A 11 5.951 6.082 -6.337 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.284 6.838 -6.929 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.084 6.609 -8.472 1.00 0.00 H new ATOM 151 N SER A 12 7.149 6.567 -8.492 1.00 0.00 N ATOM 152 CA SER A 12 8.081 6.782 -9.606 1.00 0.00 C ATOM 153 C SER A 12 7.884 5.668 -10.636 1.00 0.00 C ATOM 154 O SER A 12 7.309 4.630 -10.305 1.00 0.00 O ATOM 155 CB SER A 12 9.537 6.772 -9.102 1.00 0.00 C ATOM 156 OG SER A 12 9.705 7.561 -7.934 1.00 0.00 O ATOM 0 H SER A 12 7.185 5.606 -8.152 1.00 0.00 H new ATOM 0 HA SER A 12 7.881 7.752 -10.060 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.840 5.746 -8.892 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.194 7.144 -9.888 1.00 0.00 H new ATOM 0 HG SER A 12 9.366 7.071 -7.156 1.00 0.00 H new ATOM 162 N LEU A 13 8.393 5.812 -11.863 1.00 0.00 N ATOM 163 CA LEU A 13 8.229 4.773 -12.897 1.00 0.00 C ATOM 164 C LEU A 13 8.805 3.411 -12.462 1.00 0.00 C ATOM 165 O LEU A 13 8.199 2.372 -12.715 1.00 0.00 O ATOM 166 CB LEU A 13 8.758 5.295 -14.247 1.00 0.00 C ATOM 167 CG LEU A 13 10.281 5.502 -14.381 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.996 4.250 -14.895 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.547 6.616 -15.392 1.00 0.00 C ATOM 0 H LEU A 13 8.920 6.630 -12.168 1.00 0.00 H new ATOM 0 HA LEU A 13 7.167 4.568 -13.034 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.443 4.598 -15.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.269 6.247 -14.455 1.00 0.00 H new ATOM 0 HG LEU A 13 10.658 5.745 -13.388 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.065 4.447 -14.972 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.828 3.425 -14.203 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.605 3.985 -15.877 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.622 6.768 -15.492 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.129 6.337 -16.359 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.081 7.539 -15.047 1.00 0.00 H new ATOM 181 N TYR A 14 9.897 3.426 -11.691 1.00 0.00 N ATOM 182 CA TYR A 14 10.531 2.234 -11.110 1.00 0.00 C ATOM 183 C TYR A 14 9.663 1.529 -10.048 1.00 0.00 C ATOM 184 O TYR A 14 9.816 0.328 -9.817 1.00 0.00 O ATOM 185 CB TYR A 14 11.875 2.650 -10.494 1.00 0.00 C ATOM 186 CG TYR A 14 12.786 3.425 -11.432 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.464 2.752 -12.468 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.937 4.819 -11.283 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.294 3.469 -13.353 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.760 5.538 -12.170 1.00 0.00 C ATOM 191 CZ TYR A 14 14.442 4.866 -13.208 1.00 0.00 C ATOM 192 OH TYR A 14 15.236 5.570 -14.061 1.00 0.00 O ATOM 0 H TYR A 14 10.379 4.291 -11.446 1.00 0.00 H new ATOM 0 HA TYR A 14 10.669 1.511 -11.914 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.682 3.258 -9.610 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.398 1.755 -10.157 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.347 1.685 -12.584 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.421 5.336 -10.487 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.817 2.950 -14.142 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.870 6.606 -12.056 1.00 0.00 H new ATOM 0 HH TYR A 14 15.220 6.518 -13.815 1.00 0.00 H new ATOM 202 N GLN A 15 8.744 2.263 -9.410 1.00 0.00 N ATOM 203 CA GLN A 15 7.762 1.740 -8.452 1.00 0.00 C ATOM 204 C GLN A 15 6.516 1.226 -9.186 1.00 0.00 C ATOM 205 O GLN A 15 6.082 0.101 -8.952 1.00 0.00 O ATOM 206 CB GLN A 15 7.377 2.832 -7.433 1.00 0.00 C ATOM 207 CG GLN A 15 8.571 3.372 -6.629 1.00 0.00 C ATOM 208 CD GLN A 15 8.155 4.532 -5.736 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.511 5.679 -5.968 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.338 4.301 -4.734 1.00 0.00 N ATOM 0 H GLN A 15 8.660 3.270 -9.551 1.00 0.00 H new ATOM 0 HA GLN A 15 8.211 0.905 -7.914 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.902 3.659 -7.961 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.637 2.428 -6.742 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.993 2.573 -6.019 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.355 3.699 -7.312 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.035 3.348 -4.532 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.006 5.074 -4.158 1.00 0.00 H new ATOM 219 N LEU A 16 5.977 2.019 -10.119 1.00 0.00 N ATOM 220 CA LEU A 16 4.774 1.701 -10.901 1.00 0.00 C ATOM 221 C LEU A 16 4.953 0.436 -11.767 1.00 0.00 C ATOM 222 O LEU A 16 4.019 -0.352 -11.911 1.00 0.00 O ATOM 223 CB LEU A 16 4.417 2.917 -11.760 1.00 0.00 C ATOM 224 CG LEU A 16 3.997 4.171 -10.968 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.121 5.402 -11.859 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.556 4.108 -10.461 1.00 0.00 C ATOM 0 H LEU A 16 6.376 2.926 -10.359 1.00 0.00 H new ATOM 0 HA LEU A 16 3.957 1.479 -10.214 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.276 3.169 -12.382 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.605 2.642 -12.434 1.00 0.00 H new ATOM 0 HG LEU A 16 4.660 4.224 -10.105 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.824 6.288 -11.298 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.154 5.510 -12.188 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.473 5.289 -12.728 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.323 5.020 -9.912 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.876 4.011 -11.308 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.440 3.248 -9.801 1.00 0.00 H new ATOM 238 N GLU A 17 6.165 0.182 -12.277 1.00 0.00 N ATOM 239 CA GLU A 17 6.514 -1.055 -12.995 1.00 0.00 C ATOM 240 C GLU A 17 6.348 -2.331 -12.145 1.00 0.00 C ATOM 241 O GLU A 17 6.022 -3.382 -12.696 1.00 0.00 O ATOM 242 CB GLU A 17 7.958 -0.968 -13.519 1.00 0.00 C ATOM 243 CG GLU A 17 8.055 -0.147 -14.814 1.00 0.00 C ATOM 244 CD GLU A 17 9.499 -0.035 -15.355 1.00 0.00 C ATOM 245 OE1 GLU A 17 10.481 -0.164 -14.583 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.664 0.194 -16.579 1.00 0.00 O ATOM 0 H GLU A 17 6.943 0.838 -12.203 1.00 0.00 H new ATOM 0 HA GLU A 17 5.810 -1.137 -13.823 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.593 -0.518 -12.756 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.339 -1.973 -13.698 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.423 -0.604 -15.575 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.663 0.854 -14.633 1.00 0.00 H new ATOM 253 N ASN A 18 6.473 -2.262 -10.813 1.00 0.00 N ATOM 254 CA ASN A 18 6.240 -3.422 -9.937 1.00 0.00 C ATOM 255 C ASN A 18 4.756 -3.847 -9.918 1.00 0.00 C ATOM 256 O ASN A 18 4.446 -5.018 -9.685 1.00 0.00 O ATOM 257 CB ASN A 18 6.739 -3.113 -8.513 1.00 0.00 C ATOM 258 CG ASN A 18 8.230 -2.816 -8.423 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.043 -3.246 -9.231 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.645 -2.097 -7.404 1.00 0.00 N ATOM 0 H ASN A 18 6.735 -1.411 -10.315 1.00 0.00 H new ATOM 0 HA ASN A 18 6.805 -4.263 -10.340 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.186 -2.258 -8.124 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.510 -3.961 -7.868 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.639 -1.900 -7.290 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.973 -1.736 -6.727 1.00 0.00 H new ATOM 267 N TYR A 19 3.844 -2.912 -10.204 1.00 0.00 N ATOM 268 CA TYR A 19 2.399 -3.152 -10.315 1.00 0.00 C ATOM 269 C TYR A 19 1.974 -3.557 -11.741 1.00 0.00 C ATOM 270 O TYR A 19 0.950 -4.220 -11.915 1.00 0.00 O ATOM 271 CB TYR A 19 1.649 -1.911 -9.806 1.00 0.00 C ATOM 272 CG TYR A 19 2.059 -1.495 -8.405 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.485 -2.122 -7.282 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.027 -0.486 -8.226 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.865 -1.729 -5.983 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.395 -0.078 -6.929 1.00 0.00 C ATOM 277 CZ TYR A 19 2.819 -0.705 -5.805 1.00 0.00 C ATOM 278 OH TYR A 19 3.184 -0.318 -4.556 1.00 0.00 O ATOM 0 H TYR A 19 4.097 -1.938 -10.370 1.00 0.00 H new ATOM 0 HA TYR A 19 2.134 -4.005 -9.691 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.827 -1.082 -10.490 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.578 -2.112 -9.819 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.753 -2.905 -7.416 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.488 -0.024 -9.086 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.425 -2.212 -5.123 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.117 0.714 -6.796 1.00 0.00 H new ATOM 0 HH TYR A 19 2.497 -0.594 -3.914 1.00 0.00 H new ATOM 288 N CYS A 20 2.789 -3.235 -12.754 1.00 0.00 N ATOM 289 CA CYS A 20 2.694 -3.799 -14.106 1.00 0.00 C ATOM 290 C CYS A 20 3.172 -5.266 -14.149 1.00 0.00 C ATOM 291 O CYS A 20 2.523 -6.119 -14.759 1.00 0.00 O ATOM 292 CB CYS A 20 3.535 -2.927 -15.048 1.00 0.00 C ATOM 293 SG CYS A 20 3.575 -3.438 -16.789 1.00 0.00 S ATOM 0 H CYS A 20 3.548 -2.561 -12.654 1.00 0.00 H new ATOM 0 HA CYS A 20 1.651 -3.801 -14.422 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.157 -1.906 -14.999 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.558 -2.906 -14.673 1.00 0.00 H new ATOM 298 N ASN A 21 4.292 -5.567 -13.479 1.00 0.00 N ATOM 299 CA ASN A 21 4.933 -6.884 -13.429 1.00 0.00 C ATOM 300 C ASN A 21 5.476 -7.191 -12.018 1.00 0.00 C ATOM 301 O ASN A 21 6.544 -6.708 -11.616 1.00 0.00 O ATOM 302 CB ASN A 21 6.027 -6.922 -14.516 1.00 0.00 C ATOM 303 CG ASN A 21 6.739 -8.261 -14.627 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.377 -9.261 -14.019 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.780 -8.330 -15.424 1.00 0.00 N ATOM 0 H ASN A 21 4.797 -4.868 -12.934 1.00 0.00 H new ATOM 0 HA ASN A 21 4.206 -7.670 -13.634 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.577 -6.680 -15.479 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.763 -6.147 -14.304 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.281 -9.212 -15.533 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.088 -7.502 -15.934 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 7.556 12.639 -17.322 1.00 0.00 N ATOM 314 CA PHE B 1 7.142 12.341 -15.951 1.00 0.00 C ATOM 315 C PHE B 1 8.238 12.706 -14.934 1.00 0.00 C ATOM 316 O PHE B 1 9.392 12.285 -15.065 1.00 0.00 O ATOM 317 CB PHE B 1 6.760 10.851 -15.861 1.00 0.00 C ATOM 318 CG PHE B 1 6.339 10.283 -14.508 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.662 11.052 -13.538 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.586 8.920 -14.245 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.267 10.474 -12.317 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.178 8.341 -13.032 1.00 0.00 C ATOM 323 CZ PHE B 1 5.527 9.118 -12.060 1.00 0.00 C ATOM 0 H1 PHE B 1 6.793 12.380 -17.979 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.759 13.655 -17.410 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.411 12.094 -17.553 1.00 0.00 H new ATOM 0 HA PHE B 1 6.275 12.951 -15.698 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.943 10.676 -16.561 1.00 0.00 H new ATOM 0 HB3 PHE B 1 7.612 10.269 -16.213 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.445 12.092 -13.734 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.093 8.316 -14.983 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.762 11.075 -11.575 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.366 7.294 -12.846 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.228 8.676 -11.121 1.00 0.00 H new ATOM 333 N VAL B 2 7.856 13.451 -13.894 1.00 0.00 N ATOM 334 CA VAL B 2 8.640 13.669 -12.667 1.00 0.00 C ATOM 335 C VAL B 2 7.848 13.096 -11.491 1.00 0.00 C ATOM 336 O VAL B 2 6.662 13.405 -11.329 1.00 0.00 O ATOM 337 CB VAL B 2 8.968 15.163 -12.458 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.810 15.386 -11.194 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.756 15.736 -13.645 1.00 0.00 C ATOM 0 H VAL B 2 6.960 13.939 -13.879 1.00 0.00 H new ATOM 0 HA VAL B 2 9.600 13.159 -12.748 1.00 0.00 H new ATOM 0 HB VAL B 2 8.008 15.671 -12.362 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.021 16.449 -11.080 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.260 15.030 -10.323 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.748 14.837 -11.280 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.970 16.789 -13.465 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.692 15.189 -13.758 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.166 15.636 -14.556 1.00 0.00 H new ATOM 349 N ASN B 3 8.489 12.245 -10.686 1.00 0.00 N ATOM 350 CA ASN B 3 7.843 11.559 -9.564 1.00 0.00 C ATOM 351 C ASN B 3 7.176 12.487 -8.539 1.00 0.00 C ATOM 352 O ASN B 3 7.592 13.622 -8.292 1.00 0.00 O ATOM 353 CB ASN B 3 8.779 10.568 -8.858 1.00 0.00 C ATOM 354 CG ASN B 3 10.095 11.105 -8.310 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.449 12.272 -8.402 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.877 10.233 -7.722 1.00 0.00 N ATOM 0 H ASN B 3 9.476 12.011 -10.795 1.00 0.00 H new ATOM 0 HA ASN B 3 7.036 11.000 -10.038 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.230 10.119 -8.031 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.010 9.767 -9.560 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.777 10.529 -7.343 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.586 9.259 -7.643 1.00 0.00 H new ATOM 363 N GLN B 4 6.104 11.957 -7.954 1.00 0.00 N ATOM 364 CA GLN B 4 5.179 12.631 -7.062 1.00 0.00 C ATOM 365 C GLN B 4 4.252 11.593 -6.411 1.00 0.00 C ATOM 366 O GLN B 4 4.091 10.464 -6.880 1.00 0.00 O ATOM 367 CB GLN B 4 4.376 13.696 -7.845 1.00 0.00 C ATOM 368 CG GLN B 4 3.557 13.154 -9.031 1.00 0.00 C ATOM 369 CD GLN B 4 3.174 14.265 -10.006 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.095 14.838 -9.952 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.044 14.622 -10.930 1.00 0.00 N ATOM 0 H GLN B 4 5.847 10.981 -8.104 1.00 0.00 H new ATOM 0 HA GLN B 4 5.729 13.143 -6.272 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.698 14.198 -7.155 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.069 14.451 -8.217 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.135 12.393 -9.555 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.655 12.669 -8.659 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.948 14.153 -10.987 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.813 15.367 -11.587 1.00 0.00 H new ATOM 380 N HIS B 5 3.634 12.000 -5.316 1.00 0.00 N ATOM 381 CA HIS B 5 2.475 11.339 -4.698 1.00 0.00 C ATOM 382 C HIS B 5 1.295 11.334 -5.689 1.00 0.00 C ATOM 383 O HIS B 5 0.997 12.365 -6.298 1.00 0.00 O ATOM 384 CB HIS B 5 2.087 12.072 -3.400 1.00 0.00 C ATOM 385 CG HIS B 5 3.216 12.322 -2.421 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.342 11.740 -1.157 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.242 13.210 -2.595 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.443 12.280 -0.606 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.998 13.170 -1.444 1.00 0.00 N ATOM 0 H HIS B 5 3.930 12.832 -4.805 1.00 0.00 H new ATOM 0 HA HIS B 5 2.731 10.309 -4.451 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.643 13.031 -3.666 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.315 11.492 -2.895 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.424 13.823 -3.465 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.827 12.033 0.373 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.836 13.722 -1.260 1.00 0.00 H new ATOM 397 N LEU B 6 0.632 10.189 -5.871 1.00 0.00 N ATOM 398 CA LEU B 6 -0.400 9.966 -6.897 1.00 0.00 C ATOM 399 C LEU B 6 -1.594 9.210 -6.299 1.00 0.00 C ATOM 400 O LEU B 6 -1.414 8.211 -5.610 1.00 0.00 O ATOM 401 CB LEU B 6 0.224 9.174 -8.064 1.00 0.00 C ATOM 402 CG LEU B 6 1.135 10.000 -8.986 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.004 9.068 -9.829 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.328 10.895 -9.928 1.00 0.00 C ATOM 0 H LEU B 6 0.801 9.365 -5.294 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.767 10.924 -7.267 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.800 8.344 -7.655 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.578 8.741 -8.661 1.00 0.00 H new ATOM 0 HG LEU B 6 1.754 10.631 -8.349 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.647 9.660 -10.480 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.620 8.452 -9.173 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.366 8.426 -10.436 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.009 11.462 -10.563 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.319 10.278 -10.551 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.281 11.584 -9.343 1.00 0.00 H new ATOM 416 N CYS B 7 -2.820 9.662 -6.569 1.00 0.00 N ATOM 417 CA CYS B 7 -4.022 9.188 -5.875 1.00 0.00 C ATOM 418 C CYS B 7 -5.188 8.901 -6.834 1.00 0.00 C ATOM 419 O CYS B 7 -5.341 9.569 -7.859 1.00 0.00 O ATOM 420 CB CYS B 7 -4.411 10.242 -4.833 1.00 0.00 C ATOM 421 SG CYS B 7 -3.226 10.494 -3.477 1.00 0.00 S ATOM 0 H CYS B 7 -3.009 10.370 -7.278 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.799 8.236 -5.393 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.556 11.194 -5.344 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.372 9.961 -4.402 1.00 0.00 H new ATOM 426 N GLY B 8 -6.028 7.917 -6.493 1.00 0.00 N ATOM 427 CA GLY B 8 -7.222 7.552 -7.267 1.00 0.00 C ATOM 428 C GLY B 8 -6.912 7.249 -8.738 1.00 0.00 C ATOM 429 O GLY B 8 -5.959 6.529 -9.052 1.00 0.00 O ATOM 0 H GLY B 8 -5.896 7.343 -5.660 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.690 6.679 -6.813 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.946 8.365 -7.214 1.00 0.00 H new ATOM 433 N SER B 9 -7.690 7.839 -9.649 1.00 0.00 N ATOM 434 CA SER B 9 -7.522 7.686 -11.103 1.00 0.00 C ATOM 435 C SER B 9 -6.121 8.073 -11.595 1.00 0.00 C ATOM 436 O SER B 9 -5.594 7.410 -12.485 1.00 0.00 O ATOM 437 CB SER B 9 -8.558 8.539 -11.846 1.00 0.00 C ATOM 438 OG SER B 9 -9.873 8.214 -11.417 1.00 0.00 O ATOM 0 H SER B 9 -8.469 8.448 -9.396 1.00 0.00 H new ATOM 0 HA SER B 9 -7.665 6.627 -11.316 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.362 9.596 -11.667 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.469 8.375 -12.920 1.00 0.00 H new ATOM 0 HG SER B 9 -10.521 8.769 -11.900 1.00 0.00 H new ATOM 444 N HIS B 10 -5.471 9.078 -10.992 1.00 0.00 N ATOM 445 CA HIS B 10 -4.123 9.521 -11.384 1.00 0.00 C ATOM 446 C HIS B 10 -3.056 8.445 -11.142 1.00 0.00 C ATOM 447 O HIS B 10 -2.130 8.305 -11.941 1.00 0.00 O ATOM 448 CB HIS B 10 -3.757 10.811 -10.629 1.00 0.00 C ATOM 449 CG HIS B 10 -4.710 11.963 -10.851 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.173 12.831 -9.857 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.258 12.337 -12.046 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.991 13.702 -10.474 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.059 13.428 -11.788 1.00 0.00 N ATOM 0 H HIS B 10 -5.866 9.609 -10.216 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.143 9.713 -12.457 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.715 10.592 -9.562 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.757 11.121 -10.931 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.095 11.869 -13.005 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.518 14.507 -9.984 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.610 13.940 -12.477 1.00 0.00 H new ATOM 461 N LEU B 11 -3.208 7.646 -10.079 1.00 0.00 N ATOM 462 CA LEU B 11 -2.312 6.528 -9.769 1.00 0.00 C ATOM 463 C LEU B 11 -2.505 5.355 -10.744 1.00 0.00 C ATOM 464 O LEU B 11 -1.527 4.757 -11.195 1.00 0.00 O ATOM 465 CB LEU B 11 -2.556 6.115 -8.306 1.00 0.00 C ATOM 466 CG LEU B 11 -1.585 5.061 -7.744 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.125 5.507 -7.780 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.950 4.790 -6.283 1.00 0.00 C ATOM 0 H LEU B 11 -3.964 7.759 -9.404 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.274 6.839 -9.890 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.499 7.006 -7.681 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.572 5.730 -8.220 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.681 4.175 -8.371 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.506 4.719 -7.370 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.169 5.708 -8.810 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.007 6.413 -7.186 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.270 4.044 -5.870 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.867 5.713 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.973 4.419 -6.226 1.00 0.00 H new ATOM 480 N VAL B 12 -3.758 5.069 -11.117 1.00 0.00 N ATOM 481 CA VAL B 12 -4.104 4.042 -12.115 1.00 0.00 C ATOM 482 C VAL B 12 -3.613 4.445 -13.510 1.00 0.00 C ATOM 483 O VAL B 12 -3.019 3.629 -14.210 1.00 0.00 O ATOM 484 CB VAL B 12 -5.621 3.757 -12.116 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.006 2.685 -13.145 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.089 3.256 -10.741 1.00 0.00 C ATOM 0 H VAL B 12 -4.572 5.548 -10.732 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.595 3.119 -11.837 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.102 4.702 -12.369 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.082 2.517 -13.110 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.723 3.020 -14.143 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.486 1.755 -12.914 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.161 3.063 -10.770 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.561 2.336 -10.490 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.877 4.013 -9.986 1.00 0.00 H new ATOM 496 N GLU B 13 -3.780 5.711 -13.904 1.00 0.00 N ATOM 497 CA GLU B 13 -3.271 6.239 -15.176 1.00 0.00 C ATOM 498 C GLU B 13 -1.738 6.182 -15.249 1.00 0.00 C ATOM 499 O GLU B 13 -1.193 5.783 -16.277 1.00 0.00 O ATOM 500 CB GLU B 13 -3.756 7.681 -15.396 1.00 0.00 C ATOM 501 CG GLU B 13 -5.230 7.742 -15.819 1.00 0.00 C ATOM 502 CD GLU B 13 -5.687 9.201 -16.013 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.059 9.869 -15.017 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.685 9.691 -17.169 1.00 0.00 O ATOM 0 H GLU B 13 -4.276 6.405 -13.345 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.665 5.604 -15.969 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.620 8.252 -14.477 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.141 8.156 -16.160 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.369 7.187 -16.747 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.850 7.260 -15.063 1.00 0.00 H new ATOM 511 N ALA B 14 -1.029 6.503 -14.163 1.00 0.00 N ATOM 512 CA ALA B 14 0.433 6.476 -14.135 1.00 0.00 C ATOM 513 C ALA B 14 1.017 5.064 -14.349 1.00 0.00 C ATOM 514 O ALA B 14 2.003 4.915 -15.076 1.00 0.00 O ATOM 515 CB ALA B 14 0.898 7.093 -12.814 1.00 0.00 C ATOM 0 H ALA B 14 -1.453 6.788 -13.280 1.00 0.00 H new ATOM 0 HA ALA B 14 0.810 7.062 -14.973 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.987 7.083 -12.771 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.541 8.121 -12.747 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.497 6.515 -11.981 1.00 0.00 H new ATOM 521 N LEU B 15 0.393 4.018 -13.784 1.00 0.00 N ATOM 522 CA LEU B 15 0.827 2.630 -13.998 1.00 0.00 C ATOM 523 C LEU B 15 0.352 2.083 -15.352 1.00 0.00 C ATOM 524 O LEU B 15 1.077 1.324 -15.990 1.00 0.00 O ATOM 525 CB LEU B 15 0.498 1.735 -12.784 1.00 0.00 C ATOM 526 CG LEU B 15 -0.982 1.519 -12.413 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.657 0.413 -13.228 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.093 1.123 -10.939 1.00 0.00 C ATOM 0 H LEU B 15 -0.418 4.109 -13.172 1.00 0.00 H new ATOM 0 HA LEU B 15 1.915 2.619 -14.065 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.942 0.756 -12.963 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.000 2.158 -11.914 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.484 2.463 -12.626 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.697 0.314 -12.916 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.619 0.667 -14.287 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.137 -0.530 -13.062 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.141 0.971 -10.681 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.540 0.200 -10.768 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.677 1.916 -10.317 1.00 0.00 H new ATOM 540 N TYR B 16 -0.802 2.530 -15.855 1.00 0.00 N ATOM 541 CA TYR B 16 -1.275 2.212 -17.205 1.00 0.00 C ATOM 542 C TYR B 16 -0.334 2.777 -18.286 1.00 0.00 C ATOM 543 O TYR B 16 -0.004 2.072 -19.243 1.00 0.00 O ATOM 544 CB TYR B 16 -2.716 2.732 -17.352 1.00 0.00 C ATOM 545 CG TYR B 16 -3.130 3.115 -18.758 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.542 2.133 -19.678 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.068 4.468 -19.143 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.894 2.507 -20.989 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.419 4.846 -20.453 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.833 3.863 -21.381 1.00 0.00 C ATOM 551 OH TYR B 16 -4.174 4.214 -22.652 1.00 0.00 O ATOM 0 H TYR B 16 -1.440 3.129 -15.331 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.272 1.132 -17.350 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.399 1.966 -16.987 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.838 3.602 -16.706 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.588 1.096 -19.379 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.751 5.217 -18.432 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.211 1.755 -21.697 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.372 5.884 -20.748 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.079 5.183 -22.760 1.00 0.00 H new ATOM 561 N LEU B 17 0.161 4.007 -18.114 1.00 0.00 N ATOM 562 CA LEU B 17 1.036 4.680 -19.080 1.00 0.00 C ATOM 563 C LEU B 17 2.407 4.001 -19.188 1.00 0.00 C ATOM 564 O LEU B 17 2.892 3.762 -20.294 1.00 0.00 O ATOM 565 CB LEU B 17 1.201 6.155 -18.678 1.00 0.00 C ATOM 566 CG LEU B 17 0.009 7.059 -19.047 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.161 8.419 -18.364 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.095 7.296 -20.556 1.00 0.00 C ATOM 0 H LEU B 17 -0.038 4.571 -17.288 1.00 0.00 H new ATOM 0 HA LEU B 17 0.568 4.613 -20.062 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.361 6.208 -17.601 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.099 6.549 -19.153 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.893 6.547 -18.711 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.684 9.055 -18.628 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.189 8.282 -17.283 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.087 8.890 -18.694 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.950 7.939 -20.765 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.816 7.777 -20.912 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.225 6.342 -21.066 1.00 0.00 H new ATOM 580 N VAL B 18 3.019 3.656 -18.049 1.00 0.00 N ATOM 581 CA VAL B 18 4.334 2.994 -18.019 1.00 0.00 C ATOM 582 C VAL B 18 4.255 1.522 -18.450 1.00 0.00 C ATOM 583 O VAL B 18 5.182 1.009 -19.076 1.00 0.00 O ATOM 584 CB VAL B 18 4.984 3.190 -16.635 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.393 2.312 -15.538 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.485 2.928 -16.646 1.00 0.00 C ATOM 0 H VAL B 18 2.621 3.826 -17.125 1.00 0.00 H new ATOM 0 HA VAL B 18 4.981 3.467 -18.758 1.00 0.00 H new ATOM 0 HB VAL B 18 4.774 4.236 -16.413 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.906 2.511 -14.597 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.332 2.533 -15.427 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.519 1.263 -15.805 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.888 3.081 -15.645 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.673 1.901 -16.960 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.969 3.614 -17.341 1.00 0.00 H new ATOM 596 N CYS B 19 3.125 0.852 -18.188 1.00 0.00 N ATOM 597 CA CYS B 19 2.905 -0.552 -18.557 1.00 0.00 C ATOM 598 C CYS B 19 2.522 -0.726 -20.041 1.00 0.00 C ATOM 599 O CYS B 19 2.920 -1.702 -20.681 1.00 0.00 O ATOM 600 CB CYS B 19 1.838 -1.133 -17.619 1.00 0.00 C ATOM 601 SG CYS B 19 1.742 -2.938 -17.517 1.00 0.00 S ATOM 0 H CYS B 19 2.330 1.274 -17.709 1.00 0.00 H new ATOM 0 HA CYS B 19 3.840 -1.100 -18.440 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.018 -0.745 -16.617 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.865 -0.758 -17.936 1.00 0.00 H new ATOM 606 N GLY B 20 1.786 0.238 -20.606 1.00 0.00 N ATOM 607 CA GLY B 20 1.371 0.286 -22.014 1.00 0.00 C ATOM 608 C GLY B 20 2.410 0.871 -22.985 1.00 0.00 C ATOM 609 O GLY B 20 2.096 1.074 -24.160 1.00 0.00 O ATOM 0 H GLY B 20 1.449 1.040 -20.073 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.124 -0.725 -22.338 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.457 0.876 -22.087 1.00 0.00 H new ATOM 613 N GLU B 21 3.629 1.175 -22.525 1.00 0.00 N ATOM 614 CA GLU B 21 4.698 1.758 -23.349 1.00 0.00 C ATOM 615 C GLU B 21 5.178 0.800 -24.461 1.00 0.00 C ATOM 616 O GLU B 21 5.271 -0.415 -24.263 1.00 0.00 O ATOM 617 CB GLU B 21 5.852 2.218 -22.438 1.00 0.00 C ATOM 618 CG GLU B 21 6.903 3.047 -23.190 1.00 0.00 C ATOM 619 CD GLU B 21 7.910 3.700 -22.222 1.00 0.00 C ATOM 620 OE1 GLU B 21 7.603 4.783 -21.665 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 9.025 3.155 -22.036 1.00 0.00 O ATOM 0 H GLU B 21 3.906 1.021 -21.556 1.00 0.00 H new ATOM 0 HA GLU B 21 4.296 2.626 -23.871 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.448 2.809 -21.616 1.00 0.00 H new ATOM 0 HB3 GLU B 21 6.332 1.345 -21.996 1.00 0.00 H new ATOM 0 HG2 GLU B 21 7.436 2.408 -23.894 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.406 3.821 -23.775 1.00 0.00 H new ATOM 628 N ARG B 22 5.512 1.350 -25.641 1.00 0.00 N ATOM 629 CA ARG B 22 5.889 0.604 -26.863 1.00 0.00 C ATOM 630 C ARG B 22 7.325 0.044 -26.897 1.00 0.00 C ATOM 631 O ARG B 22 7.795 -0.393 -27.948 1.00 0.00 O ATOM 632 CB ARG B 22 5.513 1.419 -28.121 1.00 0.00 C ATOM 633 CG ARG B 22 6.460 2.571 -28.526 1.00 0.00 C ATOM 634 CD ARG B 22 6.688 3.673 -27.480 1.00 0.00 C ATOM 635 NE ARG B 22 5.432 4.352 -27.094 1.00 0.00 N ATOM 636 CZ ARG B 22 5.315 5.394 -26.290 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.345 5.941 -25.707 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 4.145 5.911 -26.047 1.00 0.00 N ATOM 0 H ARG B 22 5.529 2.360 -25.779 1.00 0.00 H new ATOM 0 HA ARG B 22 5.296 -0.310 -26.848 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.442 0.729 -28.962 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.518 1.838 -27.967 1.00 0.00 H new ATOM 0 HG2 ARG B 22 7.428 2.142 -28.785 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.065 3.035 -29.430 1.00 0.00 H new ATOM 0 HD2 ARG B 22 7.150 3.239 -26.594 1.00 0.00 H new ATOM 0 HD3 ARG B 22 7.388 4.408 -27.877 1.00 0.00 H new ATOM 0 HE ARG B 22 4.569 3.978 -27.488 1.00 0.00 H new ATOM 0 HH11 ARG B 22 7.280 5.565 -25.865 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.216 6.745 -25.093 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.311 5.512 -26.478 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.062 6.715 -25.425 1.00 0.00 H new ATOM 652 N GLY B 23 8.027 0.061 -25.764 1.00 0.00 N ATOM 653 CA GLY B 23 9.405 -0.414 -25.608 1.00 0.00 C ATOM 654 C GLY B 23 9.808 -0.600 -24.141 1.00 0.00 C ATOM 655 O GLY B 23 8.989 -0.439 -23.232 1.00 0.00 O ATOM 0 H GLY B 23 7.637 0.421 -24.893 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.519 -1.362 -26.134 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.085 0.296 -26.079 1.00 0.00 H new HETATM 659 N DHI B 24 11.079 -0.942 -23.903 1.00 0.00 N HETATM 660 CA DHI B 24 11.645 -1.103 -22.551 1.00 0.00 C HETATM 661 C DHI B 24 11.154 -2.369 -21.829 1.00 0.00 C HETATM 662 O DHI B 24 11.087 -2.395 -20.598 1.00 0.00 O HETATM 663 CB DHI B 24 13.180 -1.100 -22.639 1.00 0.00 C HETATM 664 CG DHI B 24 13.762 0.118 -23.319 1.00 0.00 C HETATM 665 ND1 DHI B 24 14.782 0.105 -24.277 1.00 0.00 N HETATM 666 CD2 DHI B 24 13.370 1.410 -23.116 1.00 0.00 C HETATM 667 CE1 DHI B 24 14.980 1.388 -24.626 1.00 0.00 C HETATM 668 NE2 DHI B 24 14.145 2.192 -23.944 1.00 0.00 N HETATM 0 HE2 DHI B 24 14.094 3.207 -24.026 1.00 0.00 H new HETATM 0 HE1 DHI B 24 15.713 1.728 -25.358 1.00 0.00 H new HETATM 0 HD2 DHI B 24 12.595 1.755 -22.432 1.00 0.00 H new HETATM 0 HD1 DHI B 24 15.275 -0.712 -24.637 1.00 0.00 H new HETATM 0 HB3 DHI B 24 13.590 -1.170 -21.631 1.00 0.00 H new HETATM 0 HB2 DHI B 24 13.503 -1.991 -23.177 1.00 0.00 H new HETATM 0 HA DHI B 24 11.296 -0.261 -21.954 1.00 0.00 H new ATOM 676 N PHE B 25 10.785 -3.403 -22.590 1.00 0.00 N ATOM 677 CA PHE B 25 10.172 -4.639 -22.088 1.00 0.00 C ATOM 678 C PHE B 25 11.106 -5.465 -21.181 1.00 0.00 C ATOM 679 O PHE B 25 12.334 -5.423 -21.308 1.00 0.00 O ATOM 680 CB PHE B 25 9.677 -5.483 -23.274 1.00 0.00 C ATOM 681 CG PHE B 25 8.763 -4.750 -24.243 1.00 0.00 C ATOM 682 CD1 PHE B 25 7.513 -4.266 -23.809 1.00 0.00 C ATOM 683 CD2 PHE B 25 9.160 -4.549 -25.581 1.00 0.00 C ATOM 684 CE1 PHE B 25 6.667 -3.587 -24.705 1.00 0.00 C ATOM 685 CE2 PHE B 25 8.309 -3.877 -26.478 1.00 0.00 C ATOM 686 CZ PHE B 25 7.061 -3.398 -26.040 1.00 0.00 C ATOM 0 H PHE B 25 10.908 -3.405 -23.603 1.00 0.00 H new ATOM 0 HA PHE B 25 9.331 -4.348 -21.458 1.00 0.00 H new ATOM 0 HB2 PHE B 25 10.542 -5.854 -23.823 1.00 0.00 H new ATOM 0 HB3 PHE B 25 9.148 -6.354 -22.886 1.00 0.00 H new ATOM 0 HD1 PHE B 25 7.203 -4.417 -22.785 1.00 0.00 H new ATOM 0 HD2 PHE B 25 10.120 -4.912 -25.918 1.00 0.00 H new ATOM 0 HE1 PHE B 25 5.713 -3.211 -24.366 1.00 0.00 H new ATOM 0 HE2 PHE B 25 8.614 -3.729 -27.503 1.00 0.00 H new ATOM 0 HZ PHE B 25 6.406 -2.885 -26.729 1.00 0.00 H new ATOM 696 N TYR B 26 10.507 -6.249 -20.280 1.00 0.00 N ATOM 697 CA TYR B 26 11.205 -7.094 -19.302 1.00 0.00 C ATOM 698 C TYR B 26 11.963 -8.265 -19.953 1.00 0.00 C ATOM 699 O TYR B 26 11.613 -8.725 -21.045 1.00 0.00 O ATOM 700 CB TYR B 26 10.190 -7.614 -18.269 1.00 0.00 C ATOM 701 CG TYR B 26 9.345 -6.528 -17.625 1.00 0.00 C ATOM 702 CD1 TYR B 26 9.874 -5.750 -16.577 1.00 0.00 C ATOM 703 CD2 TYR B 26 8.036 -6.286 -18.088 1.00 0.00 C ATOM 704 CE1 TYR B 26 9.105 -4.714 -16.009 1.00 0.00 C ATOM 705 CE2 TYR B 26 7.269 -5.244 -17.528 1.00 0.00 C ATOM 706 CZ TYR B 26 7.807 -4.448 -16.494 1.00 0.00 C ATOM 707 OH TYR B 26 7.080 -3.430 -15.964 1.00 0.00 O ATOM 0 H TYR B 26 9.492 -6.316 -20.207 1.00 0.00 H new ATOM 0 HA TYR B 26 11.960 -6.479 -18.812 1.00 0.00 H new ATOM 0 HB2 TYR B 26 9.530 -8.332 -18.755 1.00 0.00 H new ATOM 0 HB3 TYR B 26 10.727 -8.152 -17.488 1.00 0.00 H new ATOM 0 HD1 TYR B 26 10.870 -5.947 -16.208 1.00 0.00 H new ATOM 0 HD2 TYR B 26 7.620 -6.900 -18.873 1.00 0.00 H new ATOM 0 HE1 TYR B 26 9.510 -4.123 -15.201 1.00 0.00 H new ATOM 0 HE2 TYR B 26 6.269 -5.055 -17.890 1.00 0.00 H new ATOM 0 HH TYR B 26 6.147 -3.508 -16.254 1.00 0.00 H new ATOM 717 N THR B 27 12.990 -8.781 -19.270 1.00 0.00 N ATOM 718 CA THR B 27 13.764 -9.958 -19.712 1.00 0.00 C ATOM 719 C THR B 27 12.902 -11.232 -19.811 1.00 0.00 C ATOM 720 O THR B 27 12.854 -11.814 -20.901 1.00 0.00 O ATOM 721 CB THR B 27 15.025 -10.168 -18.850 1.00 0.00 C ATOM 722 OG1 THR B 27 15.761 -8.964 -18.752 1.00 0.00 O ATOM 723 CG2 THR B 27 15.963 -11.233 -19.418 1.00 0.00 C ATOM 0 H THR B 27 13.315 -8.393 -18.384 1.00 0.00 H new ATOM 0 HA THR B 27 14.103 -9.747 -20.726 1.00 0.00 H new ATOM 0 HB THR B 27 14.667 -10.497 -17.874 1.00 0.00 H new ATOM 0 HG1 THR B 27 16.558 -9.112 -18.201 1.00 0.00 H new ATOM 0 HG21 THR B 27 16.832 -11.336 -18.768 1.00 0.00 H new ATOM 0 HG22 THR B 27 15.438 -12.187 -19.476 1.00 0.00 H new ATOM 0 HG23 THR B 27 16.288 -10.937 -20.415 1.00 0.00 H new ATOM 731 N PRO B 28 12.165 -11.660 -18.761 1.00 0.00 N ATOM 732 CA PRO B 28 11.143 -12.703 -18.880 1.00 0.00 C ATOM 733 C PRO B 28 9.918 -12.202 -19.667 1.00 0.00 C ATOM 734 O PRO B 28 9.495 -11.051 -19.520 1.00 0.00 O ATOM 735 CB PRO B 28 10.781 -13.088 -17.443 1.00 0.00 C ATOM 736 CG PRO B 28 11.021 -11.794 -16.668 1.00 0.00 C ATOM 737 CD PRO B 28 12.233 -11.196 -17.381 1.00 0.00 C ATOM 0 HA PRO B 28 11.510 -13.565 -19.438 1.00 0.00 H new ATOM 0 HB2 PRO B 28 9.746 -13.420 -17.363 1.00 0.00 H new ATOM 0 HB3 PRO B 28 11.406 -13.901 -17.074 1.00 0.00 H new ATOM 0 HG2 PRO B 28 10.158 -11.130 -16.711 1.00 0.00 H new ATOM 0 HG3 PRO B 28 11.224 -11.985 -15.614 1.00 0.00 H new ATOM 0 HD2 PRO B 28 12.213 -10.107 -17.335 1.00 0.00 H new ATOM 0 HD3 PRO B 28 13.161 -11.518 -16.908 1.00 0.00 H new ATOM 745 N LYS B 29 9.330 -13.081 -20.487 1.00 0.00 N ATOM 746 CA LYS B 29 8.150 -12.822 -21.334 1.00 0.00 C ATOM 747 C LYS B 29 7.203 -14.031 -21.346 1.00 0.00 C ATOM 748 O LYS B 29 7.637 -15.171 -21.148 1.00 0.00 O ATOM 749 CB LYS B 29 8.587 -12.464 -22.768 1.00 0.00 C ATOM 750 CG LYS B 29 9.352 -11.132 -22.860 1.00 0.00 C ATOM 751 CD LYS B 29 9.722 -10.814 -24.317 1.00 0.00 C ATOM 752 CE LYS B 29 10.422 -9.455 -24.477 1.00 0.00 C ATOM 753 NZ LYS B 29 11.735 -9.404 -23.781 1.00 0.00 N1+ ATOM 0 H LYS B 29 9.676 -14.036 -20.586 1.00 0.00 H new ATOM 0 HA LYS B 29 7.609 -11.975 -20.912 1.00 0.00 H new ATOM 0 HB2 LYS B 29 9.217 -13.264 -23.158 1.00 0.00 H new ATOM 0 HB3 LYS B 29 7.705 -12.413 -23.406 1.00 0.00 H new ATOM 0 HG2 LYS B 29 8.740 -10.327 -22.452 1.00 0.00 H new ATOM 0 HG3 LYS B 29 10.256 -11.184 -22.254 1.00 0.00 H new ATOM 0 HD2 LYS B 29 10.374 -11.599 -24.700 1.00 0.00 H new ATOM 0 HD3 LYS B 29 8.818 -10.825 -24.926 1.00 0.00 H new ATOM 0 HE2 LYS B 29 10.568 -9.248 -25.537 1.00 0.00 H new ATOM 0 HE3 LYS B 29 9.776 -8.669 -24.085 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 12.341 -8.691 -24.235 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 11.589 -9.150 -22.783 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 12.194 -10.335 -23.838 1.00 0.00 H new ATOM 767 N THR B 30 5.917 -13.773 -21.596 1.00 0.00 N ATOM 768 CA THR B 30 4.810 -14.759 -21.625 1.00 0.00 C ATOM 769 C THR B 30 3.882 -14.558 -22.826 1.00 0.00 C ATOM 770 O THR B 30 3.425 -13.414 -23.057 1.00 0.00 O ATOM 771 CB THR B 30 3.986 -14.738 -20.328 1.00 0.00 C ATOM 772 OG1 THR B 30 3.603 -13.419 -19.993 1.00 0.00 O ATOM 773 CG2 THR B 30 4.763 -15.319 -19.144 1.00 0.00 C ATOM 774 OXT THR B 30 3.620 -15.551 -23.542 1.00 0.00 O1- ATOM 0 H THR B 30 5.593 -12.826 -21.795 1.00 0.00 H new ATOM 0 HA THR B 30 5.287 -15.735 -21.720 1.00 0.00 H new ATOM 0 HB THR B 30 3.106 -15.353 -20.518 1.00 0.00 H new ATOM 0 HG1 THR B 30 3.313 -12.947 -20.802 1.00 0.00 H new ATOM 0 HG21 THR B 30 4.142 -15.284 -18.249 1.00 0.00 H new ATOM 0 HG22 THR B 30 5.033 -16.353 -19.358 1.00 0.00 H new ATOM 0 HG23 THR B 30 5.668 -14.734 -18.981 1.00 0.00 H new TER 782 THR B 30