USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=13 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 5 GLN : amide:sc= 0.226 X(o=0.44,f=0) USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=0.44,f=0.44) USER MOD Set 1.3: A 19 TYR OH : rot 180:sc= 0.216 USER MOD Set 2.1: A 12 SER OG : rot -73:sc= 0.804 USER MOD Set 2.2: B 3 ASN : amide:sc= 0.712 K(o=1.5,f=-1.2) USER MOD Single : A 1 GLY N :NH3+ -167:sc= 0.725 (180deg=0.642) USER MOD Single : A 8 THR OG1 : rot -21:sc= 0.0281 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.792 K(o=0.79,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.0523 K(o=-0.052,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ -99:sc= 0.0136 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.986 K(o=0.99,f=-0.042) USER MOD Single : B 5 HIS : no HD1:sc= -0.319 X(o=-0.32,f=-0.47) 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= 0.537 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+ -167:sc= 1.05 (180deg=0.931) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.525 -2.095 0.705 1.00 0.00 N ATOM 2 CA GLY A 1 0.205 -2.330 -0.722 1.00 0.00 C ATOM 3 C GLY A 1 0.277 -1.058 -1.556 1.00 0.00 C ATOM 4 O GLY A 1 0.553 0.020 -1.035 1.00 0.00 O ATOM 0 H1 GLY A 1 0.678 -3.007 1.181 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.387 -1.518 0.777 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.265 -1.595 1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.898 -3.067 -1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.795 -2.755 -0.801 1.00 0.00 H new ATOM 10 N ILE A 2 0.023 -1.178 -2.863 1.00 0.00 N ATOM 11 CA ILE A 2 0.133 -0.118 -3.889 1.00 0.00 C ATOM 12 C ILE A 2 -0.496 1.231 -3.491 1.00 0.00 C ATOM 13 O ILE A 2 0.181 2.259 -3.536 1.00 0.00 O ATOM 14 CB ILE A 2 -0.385 -0.660 -5.253 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.594 0.383 -6.373 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.691 -1.474 -5.154 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.528 1.409 -6.538 1.00 0.00 C ATOM 0 H ILE A 2 -0.283 -2.065 -3.263 1.00 0.00 H new ATOM 0 HA ILE A 2 1.190 0.127 -3.987 1.00 0.00 H new ATOM 0 HB ILE A 2 0.453 -1.299 -5.531 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.721 -0.145 -7.318 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.524 0.917 -6.179 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.983 -1.815 -6.147 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.534 -2.336 -4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.480 -0.847 -4.739 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.280 2.092 -7.350 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.645 1.973 -5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.461 0.894 -6.769 1.00 0.00 H new ATOM 29 N VAL A 3 -1.750 1.250 -3.033 1.00 0.00 N ATOM 30 CA VAL A 3 -2.420 2.487 -2.584 1.00 0.00 C ATOM 31 C VAL A 3 -1.655 3.193 -1.454 1.00 0.00 C ATOM 32 O VAL A 3 -1.442 4.398 -1.518 1.00 0.00 O ATOM 33 CB VAL A 3 -3.899 2.222 -2.232 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.119 1.143 -1.162 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.596 3.504 -1.766 1.00 0.00 C ATOM 0 H VAL A 3 -2.333 0.416 -2.961 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.411 3.185 -3.421 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.332 1.854 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.187 1.024 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.703 0.197 -1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.623 1.441 -0.238 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.636 3.286 -1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.092 3.891 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.556 4.249 -2.560 1.00 0.00 H new ATOM 45 N GLU A 4 -1.153 2.466 -0.459 1.00 0.00 N ATOM 46 CA GLU A 4 -0.342 3.026 0.639 1.00 0.00 C ATOM 47 C GLU A 4 1.052 3.482 0.170 1.00 0.00 C ATOM 48 O GLU A 4 1.600 4.455 0.689 1.00 0.00 O ATOM 49 CB GLU A 4 -0.180 1.980 1.751 1.00 0.00 C ATOM 50 CG GLU A 4 -1.518 1.524 2.349 1.00 0.00 C ATOM 51 CD GLU A 4 -1.311 0.309 3.270 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.019 -0.794 2.745 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.439 0.444 4.512 1.00 0.00 O1- ATOM 0 H GLU A 4 -1.295 1.459 -0.384 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.871 3.903 1.011 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.347 1.113 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.443 2.395 2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.969 2.341 2.912 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.212 1.267 1.549 1.00 0.00 H new ATOM 60 N GLN A 5 1.620 2.809 -0.834 1.00 0.00 N ATOM 61 CA GLN A 5 2.929 3.139 -1.407 1.00 0.00 C ATOM 62 C GLN A 5 2.911 4.443 -2.228 1.00 0.00 C ATOM 63 O GLN A 5 3.939 5.115 -2.299 1.00 0.00 O ATOM 64 CB GLN A 5 3.410 1.963 -2.273 1.00 0.00 C ATOM 65 CG GLN A 5 3.773 0.711 -1.454 1.00 0.00 C ATOM 66 CD GLN A 5 5.233 0.715 -1.010 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.588 1.169 0.071 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.137 0.222 -1.832 1.00 0.00 N ATOM 0 H GLN A 5 1.176 2.006 -1.280 1.00 0.00 H new ATOM 0 HA GLN A 5 3.621 3.307 -0.582 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.630 1.706 -2.990 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.281 2.277 -2.848 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.129 0.654 -0.577 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.579 -0.180 -2.051 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.852 -0.159 -2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.122 0.221 -1.566 1.00 0.00 H new ATOM 77 N CYS A 6 1.766 4.808 -2.824 1.00 0.00 N ATOM 78 CA CYS A 6 1.633 5.958 -3.733 1.00 0.00 C ATOM 79 C CYS A 6 0.694 7.090 -3.254 1.00 0.00 C ATOM 80 O CYS A 6 0.921 8.246 -3.616 1.00 0.00 O ATOM 81 CB CYS A 6 1.166 5.444 -5.101 1.00 0.00 C ATOM 82 SG CYS A 6 2.368 4.529 -6.108 1.00 0.00 S ATOM 0 H CYS A 6 0.890 4.304 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 6 2.619 6.420 -3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.302 4.800 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.822 6.300 -5.682 1.00 0.00 H new ATOM 87 N CYS A 7 -0.362 6.815 -2.475 1.00 0.00 N ATOM 88 CA CYS A 7 -1.402 7.818 -2.170 1.00 0.00 C ATOM 89 C CYS A 7 -1.010 8.765 -1.020 1.00 0.00 C ATOM 90 O CYS A 7 -1.386 9.940 -1.016 1.00 0.00 O ATOM 91 CB CYS A 7 -2.722 7.092 -1.863 1.00 0.00 C ATOM 92 SG CYS A 7 -4.197 8.142 -1.738 1.00 0.00 S ATOM 0 H CYS A 7 -0.522 5.905 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.521 8.454 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.894 6.349 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.606 6.550 -0.925 1.00 0.00 H new ATOM 97 N THR A 8 -0.243 8.256 -0.049 1.00 0.00 N ATOM 98 CA THR A 8 0.187 8.969 1.174 1.00 0.00 C ATOM 99 C THR A 8 1.705 9.230 1.229 1.00 0.00 C ATOM 100 O THR A 8 2.190 10.008 2.056 1.00 0.00 O ATOM 101 CB THR A 8 -0.346 8.216 2.405 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.170 8.935 3.608 1.00 0.00 O ATOM 103 CG2 THR A 8 0.291 6.841 2.576 1.00 0.00 C ATOM 0 H THR A 8 0.112 7.301 -0.089 1.00 0.00 H new ATOM 0 HA THR A 8 -0.247 9.969 1.162 1.00 0.00 H new ATOM 0 HB THR A 8 -1.412 8.100 2.209 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.541 9.600 3.491 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.123 6.356 3.460 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.083 6.232 1.697 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.369 6.952 2.694 1.00 0.00 H new ATOM 111 N SER A 9 2.463 8.615 0.317 1.00 0.00 N ATOM 112 CA SER A 9 3.909 8.795 0.130 1.00 0.00 C ATOM 113 C SER A 9 4.287 8.745 -1.359 1.00 0.00 C ATOM 114 O SER A 9 3.509 8.274 -2.191 1.00 0.00 O ATOM 115 CB SER A 9 4.671 7.725 0.921 1.00 0.00 C ATOM 116 OG SER A 9 6.042 8.077 1.024 1.00 0.00 O ATOM 0 H SER A 9 2.068 7.946 -0.344 1.00 0.00 H new ATOM 0 HA SER A 9 4.188 9.779 0.506 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.239 7.621 1.916 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.572 6.758 0.428 1.00 0.00 H new ATOM 0 HG SER A 9 6.519 7.388 1.532 1.00 0.00 H new ATOM 122 N ILE A 10 5.480 9.228 -1.709 1.00 0.00 N ATOM 123 CA ILE A 10 5.989 9.248 -3.089 1.00 0.00 C ATOM 124 C ILE A 10 6.315 7.831 -3.585 1.00 0.00 C ATOM 125 O ILE A 10 6.906 7.026 -2.861 1.00 0.00 O ATOM 126 CB ILE A 10 7.199 10.209 -3.191 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.665 11.653 -3.066 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.018 10.022 -4.481 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.684 12.780 -3.263 1.00 0.00 C ATOM 0 H ILE A 10 6.134 9.624 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 10 5.210 9.627 -3.750 1.00 0.00 H new ATOM 0 HB ILE A 10 7.895 9.984 -2.383 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.866 11.785 -3.795 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.218 11.767 -2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.850 10.726 -4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.404 9.003 -4.523 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.381 10.204 -5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.187 13.744 -3.151 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.474 12.690 -2.518 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.117 12.709 -4.261 1.00 0.00 H new ATOM 141 N CYS A 11 5.993 7.562 -4.854 1.00 0.00 N ATOM 142 CA CYS A 11 6.400 6.356 -5.578 1.00 0.00 C ATOM 143 C CYS A 11 7.015 6.685 -6.953 1.00 0.00 C ATOM 144 O CYS A 11 6.869 7.801 -7.466 1.00 0.00 O ATOM 145 CB CYS A 11 5.212 5.387 -5.646 1.00 0.00 C ATOM 146 SG CYS A 11 3.779 5.911 -6.620 1.00 0.00 S ATOM 0 H CYS A 11 5.427 8.194 -5.420 1.00 0.00 H new ATOM 0 HA CYS A 11 7.203 5.857 -5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.570 4.441 -6.052 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.876 5.191 -4.628 1.00 0.00 H new ATOM 151 N SER A 12 7.735 5.717 -7.535 1.00 0.00 N ATOM 152 CA SER A 12 8.568 5.906 -8.736 1.00 0.00 C ATOM 153 C SER A 12 8.226 4.906 -9.843 1.00 0.00 C ATOM 154 O SER A 12 7.638 3.856 -9.571 1.00 0.00 O ATOM 155 CB SER A 12 10.057 5.797 -8.367 1.00 0.00 C ATOM 156 OG SER A 12 10.404 6.680 -7.313 1.00 0.00 O ATOM 0 H SER A 12 7.757 4.761 -7.179 1.00 0.00 H new ATOM 0 HA SER A 12 8.358 6.903 -9.124 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.285 4.772 -8.073 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.666 6.020 -9.243 1.00 0.00 H new ATOM 0 HG SER A 12 10.427 7.600 -7.651 1.00 0.00 H new ATOM 162 N LEU A 13 8.655 5.175 -11.084 1.00 0.00 N ATOM 163 CA LEU A 13 8.481 4.272 -12.237 1.00 0.00 C ATOM 164 C LEU A 13 8.970 2.839 -11.965 1.00 0.00 C ATOM 165 O LEU A 13 8.318 1.874 -12.360 1.00 0.00 O ATOM 166 CB LEU A 13 9.134 4.860 -13.505 1.00 0.00 C ATOM 167 CG LEU A 13 10.673 4.937 -13.589 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.065 5.350 -15.008 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.277 5.956 -12.625 1.00 0.00 C ATOM 0 H LEU A 13 9.141 6.040 -11.322 1.00 0.00 H new ATOM 0 HA LEU A 13 7.407 4.195 -12.408 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.787 4.273 -14.356 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.747 5.870 -13.636 1.00 0.00 H new ATOM 0 HG LEU A 13 11.056 3.953 -13.320 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.151 5.409 -15.083 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.692 4.612 -15.718 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.632 6.324 -15.236 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.362 5.961 -12.734 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.885 6.948 -12.851 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.016 5.687 -11.601 1.00 0.00 H new ATOM 181 N TYR A 14 10.059 2.709 -11.202 1.00 0.00 N ATOM 182 CA TYR A 14 10.643 1.434 -10.781 1.00 0.00 C ATOM 183 C TYR A 14 9.676 0.572 -9.951 1.00 0.00 C ATOM 184 O TYR A 14 9.768 -0.654 -9.980 1.00 0.00 O ATOM 185 CB TYR A 14 11.915 1.729 -9.973 1.00 0.00 C ATOM 186 CG TYR A 14 12.892 2.680 -10.647 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.456 2.347 -11.895 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.221 3.907 -10.033 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.340 3.240 -12.531 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.108 4.799 -10.665 1.00 0.00 C ATOM 191 CZ TYR A 14 14.670 4.468 -11.918 1.00 0.00 C ATOM 192 OH TYR A 14 15.527 5.324 -12.541 1.00 0.00 O ATOM 0 H TYR A 14 10.575 3.515 -10.849 1.00 0.00 H new ATOM 0 HA TYR A 14 10.872 0.856 -11.676 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.627 2.149 -9.009 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.427 0.788 -9.771 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.210 1.406 -12.364 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.791 4.163 -9.076 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.766 2.985 -13.490 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.359 5.737 -10.192 1.00 0.00 H new ATOM 0 HH TYR A 14 15.649 6.124 -11.989 1.00 0.00 H new ATOM 202 N GLN A 15 8.724 1.189 -9.241 1.00 0.00 N ATOM 203 CA GLN A 15 7.658 0.486 -8.519 1.00 0.00 C ATOM 204 C GLN A 15 6.368 0.398 -9.351 1.00 0.00 C ATOM 205 O GLN A 15 5.733 -0.654 -9.388 1.00 0.00 O ATOM 206 CB GLN A 15 7.388 1.162 -7.168 1.00 0.00 C ATOM 207 CG GLN A 15 8.653 1.432 -6.335 1.00 0.00 C ATOM 208 CD GLN A 15 8.355 1.456 -4.838 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.995 0.799 -4.027 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.359 2.206 -4.419 1.00 0.00 N ATOM 0 H GLN A 15 8.672 2.204 -9.151 1.00 0.00 H new ATOM 0 HA GLN A 15 7.999 -0.533 -8.338 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.873 2.107 -7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.712 0.533 -6.588 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.397 0.663 -6.545 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.088 2.386 -6.634 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.820 2.757 -5.087 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.126 2.236 -3.426 1.00 0.00 H new ATOM 219 N LEU A 16 6.001 1.464 -10.073 1.00 0.00 N ATOM 220 CA LEU A 16 4.779 1.522 -10.889 1.00 0.00 C ATOM 221 C LEU A 16 4.753 0.461 -12.004 1.00 0.00 C ATOM 222 O LEU A 16 3.710 -0.146 -12.253 1.00 0.00 O ATOM 223 CB LEU A 16 4.605 2.941 -11.448 1.00 0.00 C ATOM 224 CG LEU A 16 4.281 4.030 -10.405 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.518 5.412 -11.011 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.822 3.973 -9.949 1.00 0.00 C ATOM 0 H LEU A 16 6.551 2.322 -10.108 1.00 0.00 H new ATOM 0 HA LEU A 16 3.932 1.286 -10.244 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.520 3.222 -11.969 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.807 2.925 -12.191 1.00 0.00 H new ATOM 0 HG LEU A 16 4.931 3.852 -9.549 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.288 6.178 -10.271 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.561 5.502 -11.314 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.874 5.543 -11.881 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.639 4.758 -9.215 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.167 4.119 -10.807 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.619 3.001 -9.499 1.00 0.00 H new ATOM 238 N GLU A 17 5.901 0.157 -12.616 1.00 0.00 N ATOM 239 CA GLU A 17 6.025 -0.951 -13.576 1.00 0.00 C ATOM 240 C GLU A 17 5.830 -2.335 -12.914 1.00 0.00 C ATOM 241 O GLU A 17 5.300 -3.251 -13.546 1.00 0.00 O ATOM 242 CB GLU A 17 7.383 -0.884 -14.292 1.00 0.00 C ATOM 243 CG GLU A 17 7.454 0.273 -15.301 1.00 0.00 C ATOM 244 CD GLU A 17 8.795 0.258 -16.062 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.943 -0.545 -17.017 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.712 1.041 -15.717 1.00 0.00 O ATOM 0 H GLU A 17 6.770 0.668 -12.463 1.00 0.00 H new ATOM 0 HA GLU A 17 5.225 -0.834 -14.307 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.176 -0.768 -13.553 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.565 -1.826 -14.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.629 0.195 -16.009 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.338 1.223 -14.780 1.00 0.00 H new ATOM 253 N ASN A 18 6.179 -2.495 -11.628 1.00 0.00 N ATOM 254 CA ASN A 18 5.929 -3.728 -10.867 1.00 0.00 C ATOM 255 C ASN A 18 4.456 -3.881 -10.446 1.00 0.00 C ATOM 256 O ASN A 18 3.950 -5.003 -10.426 1.00 0.00 O ATOM 257 CB ASN A 18 6.863 -3.810 -9.646 1.00 0.00 C ATOM 258 CG ASN A 18 8.259 -4.280 -10.009 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.495 -5.454 -10.261 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.231 -3.399 -10.049 1.00 0.00 N ATOM 0 H ASN A 18 6.645 -1.768 -11.084 1.00 0.00 H new ATOM 0 HA ASN A 18 6.148 -4.562 -11.534 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.925 -2.829 -9.174 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.434 -4.491 -8.911 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.177 -3.694 -10.289 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.040 -2.419 -9.840 1.00 0.00 H new ATOM 267 N TYR A 19 3.742 -2.784 -10.163 1.00 0.00 N ATOM 268 CA TYR A 19 2.293 -2.827 -9.906 1.00 0.00 C ATOM 269 C TYR A 19 1.480 -3.116 -11.182 1.00 0.00 C ATOM 270 O TYR A 19 0.412 -3.726 -11.107 1.00 0.00 O ATOM 271 CB TYR A 19 1.827 -1.529 -9.233 1.00 0.00 C ATOM 272 CG TYR A 19 2.579 -1.150 -7.968 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.700 -2.052 -6.891 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.139 0.133 -7.858 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.398 -1.671 -5.727 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.874 0.506 -6.722 1.00 0.00 C ATOM 277 CZ TYR A 19 4.017 -0.404 -5.654 1.00 0.00 C ATOM 278 OH TYR A 19 4.733 -0.052 -4.552 1.00 0.00 O ATOM 0 H TYR A 19 4.146 -1.849 -10.106 1.00 0.00 H new ATOM 0 HA TYR A 19 2.109 -3.657 -9.224 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.920 -0.713 -9.950 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.768 -1.623 -8.993 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.258 -3.035 -6.958 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.002 0.844 -8.660 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.459 -2.350 -4.889 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.328 1.485 -6.666 1.00 0.00 H new ATOM 0 HH TYR A 19 5.091 0.853 -4.670 1.00 0.00 H new ATOM 288 N CYS A 20 2.002 -2.744 -12.358 1.00 0.00 N ATOM 289 CA CYS A 20 1.473 -3.174 -13.657 1.00 0.00 C ATOM 290 C CYS A 20 1.701 -4.680 -13.916 1.00 0.00 C ATOM 291 O CYS A 20 0.790 -5.382 -14.362 1.00 0.00 O ATOM 292 CB CYS A 20 2.141 -2.338 -14.752 1.00 0.00 C ATOM 293 SG CYS A 20 1.618 -2.753 -16.438 1.00 0.00 S ATOM 0 H CYS A 20 2.812 -2.129 -12.434 1.00 0.00 H new ATOM 0 HA CYS A 20 0.394 -3.019 -13.660 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.929 -1.285 -14.568 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.221 -2.463 -14.679 1.00 0.00 H new ATOM 298 N ASN A 21 2.904 -5.191 -13.623 1.00 0.00 N ATOM 299 CA ASN A 21 3.301 -6.582 -13.874 1.00 0.00 C ATOM 300 C ASN A 21 2.410 -7.598 -13.124 1.00 0.00 C ATOM 301 O ASN A 21 2.514 -7.780 -11.902 1.00 0.00 O ATOM 302 CB ASN A 21 4.800 -6.731 -13.541 1.00 0.00 C ATOM 303 CG ASN A 21 5.371 -8.106 -13.867 1.00 0.00 C ATOM 304 OD1 ASN A 21 4.731 -8.965 -14.462 1.00 0.00 O ATOM 305 ND2 ASN A 21 6.604 -8.359 -13.494 1.00 0.00 N ATOM 0 H ASN A 21 3.645 -4.636 -13.195 1.00 0.00 H new ATOM 0 HA ASN A 21 3.150 -6.816 -14.928 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.361 -5.976 -14.091 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.948 -6.529 -12.480 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.023 -9.266 -13.700 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.143 -7.649 -12.998 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 9.636 10.305 -16.573 1.00 0.00 N ATOM 314 CA PHE B 1 8.971 10.330 -15.268 1.00 0.00 C ATOM 315 C PHE B 1 9.629 11.327 -14.294 1.00 0.00 C ATOM 316 O PHE B 1 10.842 11.555 -14.345 1.00 0.00 O ATOM 317 CB PHE B 1 8.978 8.911 -14.675 1.00 0.00 C ATOM 318 CG PHE B 1 8.162 8.744 -13.406 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.779 8.480 -13.474 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.786 8.862 -12.151 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.028 8.339 -12.293 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.033 8.726 -10.973 1.00 0.00 C ATOM 323 CZ PHE B 1 6.654 8.460 -11.041 1.00 0.00 C ATOM 0 H1 PHE B 1 9.102 10.891 -17.246 1.00 0.00 H new ATOM 0 H2 PHE B 1 10.602 10.679 -16.478 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.677 9.327 -16.923 1.00 0.00 H new ATOM 0 HA PHE B 1 7.946 10.669 -15.415 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.600 8.217 -15.426 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.009 8.625 -14.467 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.295 8.386 -14.435 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.847 9.058 -12.093 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.968 8.137 -12.349 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.515 8.826 -10.012 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.078 8.349 -10.134 1.00 0.00 H new ATOM 333 N VAL B 2 8.834 11.869 -13.366 1.00 0.00 N ATOM 334 CA VAL B 2 9.292 12.617 -12.179 1.00 0.00 C ATOM 335 C VAL B 2 8.537 12.143 -10.933 1.00 0.00 C ATOM 336 O VAL B 2 7.331 11.891 -11.000 1.00 0.00 O ATOM 337 CB VAL B 2 9.163 14.149 -12.345 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.143 14.680 -13.397 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.752 14.624 -12.720 1.00 0.00 C ATOM 0 H VAL B 2 7.818 11.800 -13.418 1.00 0.00 H new ATOM 0 HA VAL B 2 10.355 12.408 -12.061 1.00 0.00 H new ATOM 0 HB VAL B 2 9.398 14.550 -11.359 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.027 15.760 -13.490 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.164 14.449 -13.092 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.936 14.209 -14.358 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.747 15.710 -12.817 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.456 14.174 -13.668 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.049 14.326 -11.942 1.00 0.00 H new ATOM 349 N ASN B 3 9.237 12.019 -9.801 1.00 0.00 N ATOM 350 CA ASN B 3 8.658 11.561 -8.529 1.00 0.00 C ATOM 351 C ASN B 3 7.430 12.370 -8.093 1.00 0.00 C ATOM 352 O ASN B 3 7.396 13.599 -8.202 1.00 0.00 O ATOM 353 CB ASN B 3 9.702 11.606 -7.404 1.00 0.00 C ATOM 354 CG ASN B 3 10.661 10.422 -7.391 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.520 9.444 -8.113 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.668 10.465 -6.550 1.00 0.00 N ATOM 0 H ASN B 3 10.232 12.235 -9.739 1.00 0.00 H new ATOM 0 HA ASN B 3 8.336 10.535 -8.709 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.280 12.526 -7.497 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.185 11.650 -6.446 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.326 9.687 -6.502 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.793 11.276 -5.945 1.00 0.00 H new ATOM 363 N GLN B 4 6.433 11.652 -7.574 1.00 0.00 N ATOM 364 CA GLN B 4 5.117 12.179 -7.243 1.00 0.00 C ATOM 365 C GLN B 4 4.323 11.207 -6.358 1.00 0.00 C ATOM 366 O GLN B 4 4.519 9.988 -6.376 1.00 0.00 O ATOM 367 CB GLN B 4 4.353 12.490 -8.546 1.00 0.00 C ATOM 368 CG GLN B 4 4.221 11.300 -9.515 1.00 0.00 C ATOM 369 CD GLN B 4 3.706 11.749 -10.880 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.513 11.856 -11.130 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.587 12.056 -11.807 1.00 0.00 N ATOM 0 H GLN B 4 6.526 10.657 -7.368 1.00 0.00 H new ATOM 0 HA GLN B 4 5.242 13.097 -6.669 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.355 12.845 -8.290 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.859 13.306 -9.062 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.190 10.814 -9.632 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.542 10.559 -9.094 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.584 11.971 -11.611 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.273 12.379 -12.722 1.00 0.00 H new ATOM 380 N HIS B 5 3.388 11.776 -5.606 1.00 0.00 N ATOM 381 CA HIS B 5 2.237 11.074 -5.021 1.00 0.00 C ATOM 382 C HIS B 5 1.166 10.818 -6.101 1.00 0.00 C ATOM 383 O HIS B 5 0.945 11.666 -6.969 1.00 0.00 O ATOM 384 CB HIS B 5 1.643 11.904 -3.872 1.00 0.00 C ATOM 385 CG HIS B 5 2.607 12.290 -2.771 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.600 11.787 -1.465 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.569 13.255 -2.863 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.556 12.462 -0.805 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.145 13.357 -1.615 1.00 0.00 N ATOM 0 H HIS B 5 3.405 12.770 -5.376 1.00 0.00 H new ATOM 0 HA HIS B 5 2.572 10.115 -4.626 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.215 12.815 -4.290 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.822 11.341 -3.429 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.828 13.827 -3.742 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.815 12.307 0.232 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.891 14.001 -1.352 1.00 0.00 H new ATOM 397 N LEU B 6 0.487 9.670 -6.044 1.00 0.00 N ATOM 398 CA LEU B 6 -0.521 9.207 -7.013 1.00 0.00 C ATOM 399 C LEU B 6 -1.637 8.425 -6.304 1.00 0.00 C ATOM 400 O LEU B 6 -1.352 7.544 -5.494 1.00 0.00 O ATOM 401 CB LEU B 6 0.165 8.298 -8.054 1.00 0.00 C ATOM 402 CG LEU B 6 0.906 9.030 -9.183 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.853 8.059 -9.888 1.00 0.00 C ATOM 404 CD2 LEU B 6 -0.081 9.601 -10.202 1.00 0.00 C ATOM 0 H LEU B 6 0.629 9.002 -5.286 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.965 10.073 -7.504 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.874 7.652 -7.536 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.590 7.650 -8.499 1.00 0.00 H new ATOM 0 HG LEU B 6 1.472 9.852 -8.746 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.378 8.580 -10.689 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.577 7.672 -9.171 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.280 7.232 -10.308 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.468 10.115 -10.992 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.667 8.790 -10.635 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.749 10.306 -9.706 1.00 0.00 H new ATOM 416 N CYS B 7 -2.907 8.698 -6.622 1.00 0.00 N ATOM 417 CA CYS B 7 -4.048 8.019 -5.991 1.00 0.00 C ATOM 418 C CYS B 7 -5.263 7.893 -6.931 1.00 0.00 C ATOM 419 O CYS B 7 -5.371 8.622 -7.920 1.00 0.00 O ATOM 420 CB CYS B 7 -4.394 8.766 -4.694 1.00 0.00 C ATOM 421 SG CYS B 7 -5.230 7.749 -3.450 1.00 0.00 S ATOM 0 H CYS B 7 -3.174 9.392 -7.320 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.767 6.992 -5.760 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.476 9.166 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.029 9.618 -4.937 1.00 0.00 H new ATOM 426 N GLY B 8 -6.179 6.963 -6.634 1.00 0.00 N ATOM 427 CA GLY B 8 -7.423 6.754 -7.386 1.00 0.00 C ATOM 428 C GLY B 8 -7.198 6.476 -8.877 1.00 0.00 C ATOM 429 O GLY B 8 -6.263 5.771 -9.264 1.00 0.00 O ATOM 0 H GLY B 8 -6.074 6.321 -5.848 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.967 5.918 -6.947 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.054 7.636 -7.280 1.00 0.00 H new ATOM 433 N SER B 9 -8.034 7.067 -9.732 1.00 0.00 N ATOM 434 CA SER B 9 -7.932 6.939 -11.196 1.00 0.00 C ATOM 435 C SER B 9 -6.593 7.440 -11.755 1.00 0.00 C ATOM 436 O SER B 9 -6.086 6.873 -12.724 1.00 0.00 O ATOM 437 CB SER B 9 -9.072 7.709 -11.876 1.00 0.00 C ATOM 438 OG SER B 9 -10.332 7.279 -11.378 1.00 0.00 O ATOM 0 H SER B 9 -8.811 7.655 -9.430 1.00 0.00 H new ATOM 0 HA SER B 9 -8.002 5.873 -11.413 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.951 8.778 -11.701 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.029 7.556 -12.954 1.00 0.00 H new ATOM 0 HG SER B 9 -11.048 7.781 -11.821 1.00 0.00 H new ATOM 444 N HIS B 10 -5.968 8.445 -11.123 1.00 0.00 N ATOM 445 CA HIS B 10 -4.665 8.974 -11.553 1.00 0.00 C ATOM 446 C HIS B 10 -3.542 7.953 -11.353 1.00 0.00 C ATOM 447 O HIS B 10 -2.662 7.847 -12.203 1.00 0.00 O ATOM 448 CB HIS B 10 -4.347 10.293 -10.829 1.00 0.00 C ATOM 449 CG HIS B 10 -5.120 11.476 -11.360 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.571 12.550 -12.070 1.00 0.00 N ATOM 451 CD2 HIS B 10 -6.465 11.672 -11.241 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.600 13.367 -12.360 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.748 12.864 -11.873 1.00 0.00 N ATOM 0 H HIS B 10 -6.351 8.913 -10.301 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.730 9.176 -12.622 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.563 10.176 -9.767 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.280 10.498 -10.917 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -7.171 11.020 -10.748 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.516 14.295 -12.906 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -7.670 13.291 -11.957 1.00 0.00 H new ATOM 461 N LEU B 11 -3.596 7.152 -10.283 1.00 0.00 N ATOM 462 CA LEU B 11 -2.658 6.051 -10.035 1.00 0.00 C ATOM 463 C LEU B 11 -2.802 4.931 -11.077 1.00 0.00 C ATOM 464 O LEU B 11 -1.798 4.460 -11.615 1.00 0.00 O ATOM 465 CB LEU B 11 -2.884 5.546 -8.597 1.00 0.00 C ATOM 466 CG LEU B 11 -2.035 4.350 -8.139 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.538 4.622 -8.280 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.359 4.073 -6.670 1.00 0.00 C ATOM 0 H LEU B 11 -4.303 7.252 -9.554 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.633 6.408 -10.135 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.699 6.375 -7.913 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.935 5.276 -8.494 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.273 3.493 -8.769 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.023 3.750 -7.945 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.302 4.826 -9.324 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.266 5.484 -7.671 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.768 3.227 -6.320 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.121 4.953 -6.073 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.419 3.842 -6.569 1.00 0.00 H new ATOM 480 N VAL B 12 -4.041 4.549 -11.405 1.00 0.00 N ATOM 481 CA VAL B 12 -4.341 3.528 -12.426 1.00 0.00 C ATOM 482 C VAL B 12 -3.866 3.978 -13.812 1.00 0.00 C ATOM 483 O VAL B 12 -3.227 3.206 -14.526 1.00 0.00 O ATOM 484 CB VAL B 12 -5.844 3.181 -12.437 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.193 2.138 -13.507 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.285 2.607 -11.082 1.00 0.00 C ATOM 0 H VAL B 12 -4.875 4.941 -10.967 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.793 2.623 -12.165 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.362 4.115 -12.653 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.262 1.927 -13.475 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.929 2.524 -14.491 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.636 1.220 -13.316 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.349 2.371 -11.116 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.718 1.701 -10.869 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.102 3.342 -10.298 1.00 0.00 H new ATOM 496 N GLU B 13 -4.105 5.239 -14.184 1.00 0.00 N ATOM 497 CA GLU B 13 -3.618 5.808 -15.446 1.00 0.00 C ATOM 498 C GLU B 13 -2.087 5.938 -15.473 1.00 0.00 C ATOM 499 O GLU B 13 -1.464 5.547 -16.458 1.00 0.00 O ATOM 500 CB GLU B 13 -4.283 7.168 -15.718 1.00 0.00 C ATOM 501 CG GLU B 13 -5.748 7.013 -16.152 1.00 0.00 C ATOM 502 CD GLU B 13 -6.390 8.383 -16.445 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.191 8.922 -17.561 1.00 0.00 O ATOM 504 OE2 GLU B 13 -7.112 8.926 -15.573 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.642 5.896 -13.618 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.895 5.115 -16.240 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.234 7.782 -14.819 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.728 7.695 -16.495 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.802 6.385 -17.041 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.310 6.505 -15.369 1.00 0.00 H new ATOM 511 N ALA B 14 -1.453 6.415 -14.398 1.00 0.00 N ATOM 512 CA ALA B 14 0.000 6.586 -14.345 1.00 0.00 C ATOM 513 C ALA B 14 0.762 5.257 -14.481 1.00 0.00 C ATOM 514 O ALA B 14 1.760 5.201 -15.207 1.00 0.00 O ATOM 515 CB ALA B 14 0.365 7.305 -13.045 1.00 0.00 C ATOM 0 H ALA B 14 -1.933 6.693 -13.542 1.00 0.00 H new ATOM 0 HA ALA B 14 0.305 7.189 -15.200 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.446 7.438 -12.994 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.122 8.280 -13.019 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.032 6.710 -12.194 1.00 0.00 H new ATOM 521 N LEU B 15 0.284 4.175 -13.848 1.00 0.00 N ATOM 522 CA LEU B 15 0.931 2.864 -13.969 1.00 0.00 C ATOM 523 C LEU B 15 0.678 2.214 -15.337 1.00 0.00 C ATOM 524 O LEU B 15 1.566 1.546 -15.859 1.00 0.00 O ATOM 525 CB LEU B 15 0.628 1.960 -12.761 1.00 0.00 C ATOM 526 CG LEU B 15 -0.798 1.392 -12.620 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.029 0.131 -13.459 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.057 1.009 -11.160 1.00 0.00 C ATOM 0 H LEU B 15 -0.543 4.183 -13.251 1.00 0.00 H new ATOM 0 HA LEU B 15 2.009 3.021 -13.938 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.321 1.119 -12.792 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.853 2.525 -11.857 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.471 2.175 -12.969 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.051 -0.219 -13.316 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.868 0.360 -14.512 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.332 -0.647 -13.147 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.066 0.608 -11.063 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.335 0.255 -10.848 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.955 1.892 -10.529 1.00 0.00 H new ATOM 540 N TYR B 16 -0.474 2.469 -15.968 1.00 0.00 N ATOM 541 CA TYR B 16 -0.724 2.082 -17.363 1.00 0.00 C ATOM 542 C TYR B 16 0.241 2.808 -18.312 1.00 0.00 C ATOM 543 O TYR B 16 0.867 2.174 -19.162 1.00 0.00 O ATOM 544 CB TYR B 16 -2.200 2.357 -17.722 1.00 0.00 C ATOM 545 CG TYR B 16 -2.442 2.890 -19.125 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.220 2.074 -20.251 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.819 4.235 -19.302 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.389 2.598 -21.549 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.017 4.756 -20.595 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.806 3.936 -21.723 1.00 0.00 C ATOM 551 OH TYR B 16 -3.009 4.425 -22.976 1.00 0.00 O ATOM 0 H TYR B 16 -1.259 2.949 -15.527 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.540 1.014 -17.479 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.764 1.432 -17.601 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.603 3.072 -17.005 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.920 1.045 -20.120 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.957 4.871 -18.440 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.199 1.976 -22.411 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.330 5.782 -20.723 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.294 5.361 -22.920 1.00 0.00 H new ATOM 561 N LEU B 17 0.405 4.123 -18.138 1.00 0.00 N ATOM 562 CA LEU B 17 1.188 4.980 -19.030 1.00 0.00 C ATOM 563 C LEU B 17 2.689 4.663 -18.976 1.00 0.00 C ATOM 564 O LEU B 17 3.345 4.610 -20.018 1.00 0.00 O ATOM 565 CB LEU B 17 0.947 6.452 -18.654 1.00 0.00 C ATOM 566 CG LEU B 17 -0.381 7.054 -19.152 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.603 8.422 -18.507 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.402 7.236 -20.672 1.00 0.00 C ATOM 0 H LEU B 17 -0.012 4.630 -17.357 1.00 0.00 H new ATOM 0 HA LEU B 17 0.859 4.790 -20.052 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.982 6.542 -17.568 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.768 7.049 -19.050 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.170 6.355 -18.874 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.543 8.844 -18.862 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.641 8.311 -17.423 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.217 9.088 -18.775 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.358 7.663 -20.974 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.405 7.906 -20.969 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.267 6.269 -21.156 1.00 0.00 H new ATOM 580 N VAL B 18 3.231 4.419 -17.778 1.00 0.00 N ATOM 581 CA VAL B 18 4.657 4.099 -17.587 1.00 0.00 C ATOM 582 C VAL B 18 4.998 2.661 -18.002 1.00 0.00 C ATOM 583 O VAL B 18 6.112 2.387 -18.448 1.00 0.00 O ATOM 584 CB VAL B 18 5.060 4.415 -16.138 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.597 3.379 -15.116 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.565 4.546 -15.961 1.00 0.00 C ATOM 0 H VAL B 18 2.696 4.437 -16.910 1.00 0.00 H new ATOM 0 HA VAL B 18 5.249 4.728 -18.252 1.00 0.00 H new ATOM 0 HB VAL B 18 4.556 5.363 -15.951 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.923 3.679 -14.120 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.509 3.309 -15.136 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.027 2.408 -15.361 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.791 4.769 -14.918 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.047 3.611 -16.244 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.937 5.352 -16.593 1.00 0.00 H new ATOM 596 N CYS B 19 4.023 1.752 -17.908 1.00 0.00 N ATOM 597 CA CYS B 19 4.154 0.349 -18.316 1.00 0.00 C ATOM 598 C CYS B 19 3.930 0.119 -19.824 1.00 0.00 C ATOM 599 O CYS B 19 4.530 -0.778 -20.420 1.00 0.00 O ATOM 600 CB CYS B 19 3.134 -0.434 -17.493 1.00 0.00 C ATOM 601 SG CYS B 19 3.231 -2.232 -17.558 1.00 0.00 S ATOM 0 H CYS B 19 3.099 1.976 -17.538 1.00 0.00 H new ATOM 0 HA CYS B 19 5.176 0.016 -18.134 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.233 -0.128 -16.452 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.137 -0.137 -17.819 1.00 0.00 H new ATOM 606 N GLY B 20 3.058 0.922 -20.446 1.00 0.00 N ATOM 607 CA GLY B 20 2.607 0.764 -21.834 1.00 0.00 C ATOM 608 C GLY B 20 1.568 -0.351 -22.041 1.00 0.00 C ATOM 609 O GLY B 20 1.358 -0.796 -23.171 1.00 0.00 O ATOM 0 H GLY B 20 2.633 1.725 -19.982 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.182 1.708 -22.175 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.473 0.559 -22.463 1.00 0.00 H new ATOM 613 N GLU B 21 0.929 -0.833 -20.967 1.00 0.00 N ATOM 614 CA GLU B 21 0.044 -2.007 -20.989 1.00 0.00 C ATOM 615 C GLU B 21 -1.266 -1.786 -20.214 1.00 0.00 C ATOM 616 O GLU B 21 -1.259 -1.477 -19.020 1.00 0.00 O ATOM 617 CB GLU B 21 0.820 -3.241 -20.491 1.00 0.00 C ATOM 618 CG GLU B 21 0.035 -4.544 -20.682 1.00 0.00 C ATOM 619 CD GLU B 21 0.915 -5.776 -20.391 1.00 0.00 C ATOM 620 OE1 GLU B 21 1.659 -6.222 -21.299 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 0.858 -6.317 -19.261 1.00 0.00 O ATOM 0 H GLU B 21 1.013 -0.411 -20.042 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.267 -2.180 -22.019 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.768 -3.310 -21.025 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.057 -3.115 -19.435 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.832 -4.549 -20.021 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.343 -4.597 -21.703 1.00 0.00 H new ATOM 628 N ARG B 22 -2.399 -1.988 -20.905 1.00 0.00 N ATOM 629 CA ARG B 22 -3.764 -2.053 -20.331 1.00 0.00 C ATOM 630 C ARG B 22 -4.168 -3.484 -19.942 1.00 0.00 C ATOM 631 O ARG B 22 -5.048 -3.690 -19.106 1.00 0.00 O ATOM 632 CB ARG B 22 -4.773 -1.512 -21.362 1.00 0.00 C ATOM 633 CG ARG B 22 -4.502 -0.075 -21.799 1.00 0.00 C ATOM 634 CD ARG B 22 -5.463 0.306 -22.925 1.00 0.00 C ATOM 635 NE ARG B 22 -5.128 1.648 -23.416 1.00 0.00 N ATOM 636 CZ ARG B 22 -5.552 2.232 -24.522 1.00 0.00 C ATOM 637 NH1 ARG B 22 -6.436 1.681 -25.306 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 -5.081 3.395 -24.862 1.00 0.00 N ATOM 0 H ARG B 22 -2.396 -2.116 -21.917 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.768 -1.448 -19.424 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.760 -2.157 -22.241 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.776 -1.569 -20.939 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -4.628 0.603 -20.955 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -3.471 0.025 -22.137 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.395 -0.418 -23.737 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -6.491 0.285 -22.564 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.493 2.194 -22.834 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -6.825 0.767 -25.073 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -6.739 2.164 -26.152 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.385 3.855 -24.275 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.407 3.848 -25.716 1.00 0.00 H new ATOM 652 N GLY B 23 -3.534 -4.457 -20.596 1.00 0.00 N ATOM 653 CA GLY B 23 -3.783 -5.902 -20.527 1.00 0.00 C ATOM 654 C GLY B 23 -3.383 -6.604 -21.834 1.00 0.00 C ATOM 655 O GLY B 23 -2.896 -7.735 -21.816 1.00 0.00 O ATOM 0 H GLY B 23 -2.772 -4.241 -21.239 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.222 -6.330 -19.696 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.839 -6.081 -20.325 1.00 0.00 H new HETATM 659 N DHI B 24 -3.512 -5.895 -22.966 1.00 0.00 N HETATM 660 CA DHI B 24 -3.009 -6.296 -24.291 1.00 0.00 C HETATM 661 C DHI B 24 -3.692 -7.554 -24.850 1.00 0.00 C HETATM 662 O DHI B 24 -3.063 -8.360 -25.539 1.00 0.00 O HETATM 663 CB DHI B 24 -3.227 -5.126 -25.267 1.00 0.00 C HETATM 664 CG DHI B 24 -2.516 -3.847 -24.893 1.00 0.00 C HETATM 665 ND1 DHI B 24 -3.087 -2.572 -24.850 1.00 0.00 N HETATM 666 CD2 DHI B 24 -1.187 -3.741 -24.617 1.00 0.00 C HETATM 667 CE1 DHI B 24 -2.079 -1.723 -24.584 1.00 0.00 C HETATM 668 NE2 DHI B 24 -0.925 -2.398 -24.439 1.00 0.00 N HETATM 0 HE2 DHI B 24 -0.014 -1.988 -24.233 1.00 0.00 H new HETATM 0 HE1 DHI B 24 -2.182 -0.641 -24.498 1.00 0.00 H new HETATM 0 HD2 DHI B 24 -0.469 -4.558 -24.550 1.00 0.00 H new HETATM 0 HD1 DHI B 24 -4.069 -2.334 -24.992 1.00 0.00 H new HETATM 0 HB3 DHI B 24 -2.895 -5.433 -26.259 1.00 0.00 H new HETATM 0 HB2 DHI B 24 -4.296 -4.924 -25.336 1.00 0.00 H new HETATM 0 HA DHI B 24 -1.952 -6.540 -24.179 1.00 0.00 H new ATOM 676 N PHE B 25 -4.976 -7.720 -24.535 1.00 0.00 N ATOM 677 CA PHE B 25 -5.800 -8.873 -24.914 1.00 0.00 C ATOM 678 C PHE B 25 -6.077 -8.942 -26.429 1.00 0.00 C ATOM 679 O PHE B 25 -6.104 -7.919 -27.123 1.00 0.00 O ATOM 680 CB PHE B 25 -7.114 -8.845 -24.116 1.00 0.00 C ATOM 681 CG PHE B 25 -6.946 -8.682 -22.615 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.308 -9.685 -21.860 1.00 0.00 C ATOM 683 CD2 PHE B 25 -7.419 -7.521 -21.969 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.140 -9.528 -20.471 1.00 0.00 C ATOM 685 CE2 PHE B 25 -7.257 -7.368 -20.580 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.615 -8.370 -19.831 1.00 0.00 C ATOM 0 H PHE B 25 -5.493 -7.031 -23.988 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.239 -9.775 -24.670 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.731 -8.028 -24.489 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.659 -9.769 -24.308 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.946 -10.578 -22.348 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.907 -6.747 -22.542 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.646 -10.298 -19.897 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.626 -6.480 -20.088 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.487 -8.250 -18.765 1.00 0.00 H new ATOM 696 N TYR B 26 -6.312 -10.153 -26.941 1.00 0.00 N ATOM 697 CA TYR B 26 -6.614 -10.411 -28.357 1.00 0.00 C ATOM 698 C TYR B 26 -8.042 -9.988 -28.749 1.00 0.00 C ATOM 699 O TYR B 26 -8.952 -9.975 -27.914 1.00 0.00 O ATOM 700 CB TYR B 26 -6.391 -11.899 -28.671 1.00 0.00 C ATOM 701 CG TYR B 26 -5.017 -12.424 -28.296 1.00 0.00 C ATOM 702 CD1 TYR B 26 -3.888 -12.042 -29.047 1.00 0.00 C ATOM 703 CD2 TYR B 26 -4.868 -13.286 -27.191 1.00 0.00 C ATOM 704 CE1 TYR B 26 -2.609 -12.515 -28.693 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.591 -13.761 -26.833 1.00 0.00 C ATOM 706 CZ TYR B 26 -2.457 -13.377 -27.583 1.00 0.00 C ATOM 707 OH TYR B 26 -1.227 -13.842 -27.230 1.00 0.00 O ATOM 0 H TYR B 26 -6.298 -11.001 -26.374 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.934 -9.800 -28.951 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.145 -12.485 -28.146 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.548 -12.060 -29.738 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.003 -11.385 -29.896 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.734 -13.583 -26.618 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.745 -12.219 -29.269 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.479 -14.419 -25.984 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.309 -14.421 -26.443 1.00 0.00 H new ATOM 717 N THR B 27 -8.252 -9.705 -30.039 1.00 0.00 N ATOM 718 CA THR B 27 -9.569 -9.383 -30.623 1.00 0.00 C ATOM 719 C THR B 27 -10.081 -10.576 -31.449 1.00 0.00 C ATOM 720 O THR B 27 -9.563 -10.806 -32.549 1.00 0.00 O ATOM 721 CB THR B 27 -9.497 -8.107 -31.484 1.00 0.00 C ATOM 722 OG1 THR B 27 -8.990 -7.034 -30.714 1.00 0.00 O ATOM 723 CG2 THR B 27 -10.873 -7.675 -31.998 1.00 0.00 C ATOM 0 H THR B 27 -7.498 -9.692 -30.726 1.00 0.00 H new ATOM 0 HA THR B 27 -10.271 -9.191 -29.812 1.00 0.00 H new ATOM 0 HB THR B 27 -8.850 -8.341 -32.329 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.945 -6.227 -31.268 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.770 -6.772 -32.599 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.299 -8.471 -32.609 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.531 -7.475 -31.152 1.00 0.00 H new ATOM 731 N PRO B 28 -11.067 -11.359 -30.961 1.00 0.00 N ATOM 732 CA PRO B 28 -11.620 -12.501 -31.693 1.00 0.00 C ATOM 733 C PRO B 28 -12.430 -12.070 -32.930 1.00 0.00 C ATOM 734 O PRO B 28 -12.909 -10.935 -33.017 1.00 0.00 O ATOM 735 CB PRO B 28 -12.472 -13.269 -30.674 1.00 0.00 C ATOM 736 CG PRO B 28 -12.923 -12.177 -29.707 1.00 0.00 C ATOM 737 CD PRO B 28 -11.718 -11.240 -29.661 1.00 0.00 C ATOM 0 HA PRO B 28 -10.828 -13.130 -32.099 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -13.320 -13.763 -31.148 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -11.895 -14.043 -30.168 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -13.818 -11.667 -30.063 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -13.158 -12.581 -28.722 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -12.030 -10.213 -29.473 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -11.037 -11.519 -28.857 1.00 0.00 H new ATOM 745 N LYS B 29 -12.579 -12.987 -33.894 1.00 0.00 N ATOM 746 CA LYS B 29 -13.225 -12.767 -35.197 1.00 0.00 C ATOM 747 C LYS B 29 -14.581 -13.479 -35.283 1.00 0.00 C ATOM 748 O LYS B 29 -14.845 -14.447 -34.564 1.00 0.00 O ATOM 749 CB LYS B 29 -12.284 -13.206 -36.341 1.00 0.00 C ATOM 750 CG LYS B 29 -10.851 -12.645 -36.282 1.00 0.00 C ATOM 751 CD LYS B 29 -10.782 -11.109 -36.213 1.00 0.00 C ATOM 752 CE LYS B 29 -9.345 -10.574 -36.312 1.00 0.00 C ATOM 753 NZ LYS B 29 -8.485 -11.031 -35.186 1.00 0.00 N1+ ATOM 0 H LYS B 29 -12.239 -13.942 -33.784 1.00 0.00 H new ATOM 0 HA LYS B 29 -13.420 -11.700 -35.303 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -12.228 -14.295 -36.343 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -12.732 -12.908 -37.289 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -10.345 -13.061 -35.411 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -10.303 -12.984 -37.161 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -11.379 -10.686 -37.021 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -11.227 -10.771 -35.277 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -8.905 -10.898 -37.255 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -9.367 -9.484 -36.328 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -7.605 -10.477 -35.174 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -8.990 -10.897 -34.287 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -8.258 -12.039 -35.309 1.00 0.00 H new ATOM 767 N THR B 30 -15.425 -12.992 -36.190 1.00 0.00 N ATOM 768 CA THR B 30 -16.778 -13.501 -36.505 1.00 0.00 C ATOM 769 C THR B 30 -17.126 -13.316 -37.990 1.00 0.00 C ATOM 770 O THR B 30 -16.764 -12.268 -38.576 1.00 0.00 O ATOM 771 CB THR B 30 -17.822 -12.867 -35.569 1.00 0.00 C ATOM 772 OG1 THR B 30 -19.080 -13.482 -35.749 1.00 0.00 O ATOM 773 CG2 THR B 30 -18.004 -11.354 -35.730 1.00 0.00 C ATOM 774 OXT THR B 30 -17.691 -14.257 -38.593 1.00 0.00 O1- ATOM 0 H THR B 30 -15.178 -12.185 -36.763 1.00 0.00 H new ATOM 0 HA THR B 30 -16.790 -14.576 -36.327 1.00 0.00 H new ATOM 0 HB THR B 30 -17.427 -13.034 -34.567 1.00 0.00 H new ATOM 0 HG1 THR B 30 -19.734 -13.071 -35.147 1.00 0.00 H new ATOM 0 HG21 THR B 30 -18.760 -11.002 -35.028 1.00 0.00 H new ATOM 0 HG22 THR B 30 -17.059 -10.850 -35.529 1.00 0.00 H new ATOM 0 HG23 THR B 30 -18.323 -11.132 -36.748 1.00 0.00 H new TER 782 THR B 30