USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 376 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 46 23F H2 : B 46 23F N : B 45 PHE C :(H bumps) USER MOD NoAdj-H: B 46 23F H : B 46 23F N : B 45 PHE C :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot 180:sc= -0.0189 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.63 X(o=-0.65,f=-0.26) USER MOD Set 2.1: A 5 GLN : amide:sc= -4.68! C(o=-4.7!,f=-5.6!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 174:sc= -0.525 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 :FLIP amide:sc= -0.071 F(o=-0.59,f=-0.071) USER MOD Single : A 21 ASN : amide:sc= -1! C(o=-1!,f=-0.95!) USER MOD Single : B 24 ASN : amide:sc= -0.0316 X(o=-0.032,f=0) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 0.89 K(o=0.89,f=-3.5!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 30:sc= -0.174 USER MOD Single : B 48 THR OG1 : rot 180:sc= -0.0371 USER MOD Single : B 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 51 THR OG1 : rot -51:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.044 19.710 -14.232 1.00 0.00 N ATOM 2 CA GLY A 1 0.165 19.228 -12.784 1.00 0.00 C ATOM 3 C GLY A 1 1.250 18.278 -12.412 1.00 0.00 C ATOM 4 O GLY A 1 1.926 17.730 -13.260 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.761 20.363 -14.314 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.918 20.201 -14.509 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.107 18.894 -14.858 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.275 20.111 -12.155 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.783 18.762 -12.516 1.00 0.00 H new ATOM 10 N ILE A 2 1.450 18.058 -11.141 1.00 0.00 N ATOM 11 CA ILE A 2 2.522 17.120 -10.706 1.00 0.00 C ATOM 12 C ILE A 2 2.317 15.756 -11.376 1.00 0.00 C ATOM 13 O ILE A 2 3.254 15.037 -11.639 1.00 0.00 O ATOM 14 CB ILE A 2 2.479 16.978 -9.172 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.510 15.925 -8.710 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.064 16.582 -8.717 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.492 15.799 -7.192 1.00 0.00 C ATOM 0 H ILE A 2 0.917 18.488 -10.385 1.00 0.00 H new ATOM 0 HA ILE A 2 3.497 17.509 -11.001 1.00 0.00 H new ATOM 0 HB ILE A 2 2.733 17.936 -8.719 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.284 14.961 -9.165 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.507 16.210 -9.046 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.045 16.484 -7.632 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.355 17.350 -9.025 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.789 15.630 -9.172 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.223 15.053 -6.880 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.741 16.761 -6.744 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.499 15.492 -6.864 1.00 0.00 H new ATOM 29 N VAL A 3 1.100 15.389 -11.647 1.00 0.00 N ATOM 30 CA VAL A 3 0.842 14.068 -12.282 1.00 0.00 C ATOM 31 C VAL A 3 1.559 13.966 -13.635 1.00 0.00 C ATOM 32 O VAL A 3 2.241 13.003 -13.909 1.00 0.00 O ATOM 33 CB VAL A 3 -0.668 13.909 -12.469 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.972 12.579 -13.152 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.342 13.938 -11.095 1.00 0.00 C ATOM 0 H VAL A 3 0.268 15.948 -11.456 1.00 0.00 H new ATOM 0 HA VAL A 3 1.226 13.273 -11.642 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.045 14.722 -13.090 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.049 12.474 -13.281 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.485 12.551 -14.127 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.599 11.760 -12.537 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.419 13.825 -11.216 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.958 13.121 -10.484 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.129 14.888 -10.605 1.00 0.00 H new ATOM 45 N GLU A 4 1.405 14.933 -14.489 1.00 0.00 N ATOM 46 CA GLU A 4 2.074 14.859 -15.825 1.00 0.00 C ATOM 47 C GLU A 4 3.568 14.558 -15.676 1.00 0.00 C ATOM 48 O GLU A 4 4.065 13.568 -16.169 1.00 0.00 O ATOM 49 CB GLU A 4 1.915 16.205 -16.544 1.00 0.00 C ATOM 50 CG GLU A 4 2.789 16.240 -17.813 1.00 0.00 C ATOM 51 CD GLU A 4 2.211 17.240 -18.820 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.506 18.417 -18.693 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.482 16.811 -19.699 1.00 0.00 O ATOM 0 H GLU A 4 0.848 15.772 -14.327 1.00 0.00 H new ATOM 0 HA GLU A 4 1.608 14.057 -16.398 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.870 16.362 -16.810 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.199 17.018 -15.876 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.810 16.521 -17.554 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.836 15.247 -18.260 1.00 0.00 H new ATOM 60 N GLN A 5 4.296 15.426 -15.043 1.00 0.00 N ATOM 61 CA GLN A 5 5.763 15.210 -14.923 1.00 0.00 C ATOM 62 C GLN A 5 6.092 13.909 -14.176 1.00 0.00 C ATOM 63 O GLN A 5 7.028 13.219 -14.516 1.00 0.00 O ATOM 64 CB GLN A 5 6.393 16.388 -14.176 1.00 0.00 C ATOM 65 CG GLN A 5 6.168 17.685 -14.964 1.00 0.00 C ATOM 66 CD GLN A 5 4.741 18.184 -14.739 0.50 0.00 C ATOM 67 OE1 GLN A 5 4.041 18.507 -15.678 0.50 0.00 O ATOM 68 NE2 GLN A 5 4.280 18.260 -13.524 0.50 0.00 N ATOM 0 H GLN A 5 3.942 16.276 -14.603 1.00 0.00 H new ATOM 0 HA GLN A 5 6.170 15.134 -15.931 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.955 16.476 -13.182 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.461 16.215 -14.040 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.883 18.444 -14.646 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.339 17.511 -16.026 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.869 17.988 -12.737 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.329 18.591 -13.359 0.50 0.00 H new ATOM 77 N CYS A 6 5.367 13.595 -13.137 1.00 0.00 N ATOM 78 CA CYS A 6 5.673 12.362 -12.339 1.00 0.00 C ATOM 79 C CYS A 6 4.992 11.115 -12.920 1.00 0.00 C ATOM 80 O CYS A 6 5.590 10.063 -13.022 1.00 0.00 O ATOM 81 CB CYS A 6 5.186 12.598 -10.910 1.00 0.00 C ATOM 82 SG CYS A 6 5.522 14.314 -10.477 1.00 0.00 S ATOM 0 H CYS A 6 4.572 14.138 -12.801 1.00 0.00 H new ATOM 0 HA CYS A 6 6.747 12.180 -12.367 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.119 12.388 -10.832 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.694 11.925 -10.219 1.00 0.00 H new ATOM 87 N CYS A 7 3.737 11.204 -13.256 1.00 0.00 N ATOM 88 CA CYS A 7 3.023 10.004 -13.787 1.00 0.00 C ATOM 89 C CYS A 7 3.291 9.823 -15.287 1.00 0.00 C ATOM 90 O CYS A 7 3.696 8.763 -15.722 1.00 0.00 O ATOM 91 CB CYS A 7 1.524 10.170 -13.537 1.00 0.00 C ATOM 92 SG CYS A 7 0.667 8.627 -13.941 1.00 0.00 S ATOM 0 H CYS A 7 3.173 12.051 -13.188 1.00 0.00 H new ATOM 0 HA CYS A 7 3.390 9.115 -13.274 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.346 10.435 -12.495 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.132 10.986 -14.144 1.00 0.00 H new ATOM 97 N THR A 8 3.073 10.832 -16.086 1.00 0.00 N ATOM 98 CA THR A 8 3.327 10.677 -17.551 1.00 0.00 C ATOM 99 C THR A 8 4.836 10.604 -17.789 1.00 0.00 C ATOM 100 O THR A 8 5.305 9.986 -18.724 1.00 0.00 O ATOM 101 CB THR A 8 2.735 11.872 -18.307 1.00 0.00 C ATOM 102 OG1 THR A 8 1.458 12.182 -17.769 1.00 0.00 O ATOM 103 CG2 THR A 8 2.590 11.525 -19.786 1.00 0.00 C ATOM 0 H THR A 8 2.734 11.749 -15.794 1.00 0.00 H new ATOM 0 HA THR A 8 2.856 9.763 -17.913 1.00 0.00 H new ATOM 0 HB THR A 8 3.398 12.731 -18.201 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.119 13.003 -18.183 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.169 12.377 -20.320 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.569 11.284 -20.201 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.929 10.666 -19.895 1.00 0.00 H new ATOM 111 N SER A 9 5.596 11.227 -16.932 1.00 0.00 N ATOM 112 CA SER A 9 7.084 11.212 -17.057 1.00 0.00 C ATOM 113 C SER A 9 7.660 10.953 -15.670 1.00 0.00 C ATOM 114 O SER A 9 6.936 10.905 -14.702 1.00 0.00 O ATOM 115 CB SER A 9 7.570 12.566 -17.566 1.00 0.00 C ATOM 116 OG SER A 9 7.137 12.750 -18.907 1.00 0.00 O ATOM 0 H SER A 9 5.243 11.756 -16.135 1.00 0.00 H new ATOM 0 HA SER A 9 7.402 10.440 -17.758 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.182 13.365 -16.934 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.657 12.618 -17.513 1.00 0.00 H new ATOM 0 HG SER A 9 7.447 13.620 -19.234 1.00 0.00 H new ATOM 122 N ILE A 10 8.946 10.785 -15.545 1.00 0.00 N ATOM 123 CA ILE A 10 9.520 10.536 -14.188 1.00 0.00 C ATOM 124 C ILE A 10 9.817 11.879 -13.516 1.00 0.00 C ATOM 125 O ILE A 10 10.436 12.752 -14.090 1.00 0.00 O ATOM 126 CB ILE A 10 10.802 9.703 -14.297 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.495 8.418 -15.097 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.295 9.342 -12.883 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.561 7.345 -14.835 1.00 0.00 C ATOM 0 H ILE A 10 9.619 10.808 -16.311 1.00 0.00 H new ATOM 0 HA ILE A 10 8.801 9.979 -13.587 1.00 0.00 H new ATOM 0 HB ILE A 10 11.579 10.271 -14.809 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.513 8.037 -14.818 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.458 8.647 -16.162 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.207 8.749 -12.956 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.500 10.256 -12.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.528 8.765 -12.366 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.324 6.449 -15.409 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.538 7.722 -15.137 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.579 7.101 -13.773 1.00 0.00 H new ATOM 141 N CYS A 11 9.369 12.046 -12.300 1.00 0.00 N ATOM 142 CA CYS A 11 9.605 13.326 -11.570 1.00 0.00 C ATOM 143 C CYS A 11 10.870 13.216 -10.723 1.00 0.00 C ATOM 144 O CYS A 11 11.598 12.244 -10.770 1.00 0.00 O ATOM 145 CB CYS A 11 8.412 13.610 -10.639 1.00 0.00 C ATOM 146 SG CYS A 11 7.236 14.709 -11.455 1.00 0.00 S ATOM 0 H CYS A 11 8.845 11.344 -11.777 1.00 0.00 H new ATOM 0 HA CYS A 11 9.718 14.132 -12.295 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.921 12.675 -10.369 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.764 14.064 -9.713 1.00 0.00 H new ATOM 151 N SER A 12 11.105 14.219 -9.930 1.00 0.00 N ATOM 152 CA SER A 12 12.281 14.237 -9.030 1.00 0.00 C ATOM 153 C SER A 12 11.819 14.790 -7.679 1.00 0.00 C ATOM 154 O SER A 12 10.885 15.558 -7.596 1.00 0.00 O ATOM 155 CB SER A 12 13.376 15.133 -9.646 1.00 0.00 C ATOM 156 OG SER A 12 12.878 15.716 -10.842 1.00 0.00 O ATOM 0 H SER A 12 10.514 15.048 -9.868 1.00 0.00 H new ATOM 0 HA SER A 12 12.696 13.238 -8.896 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.667 15.911 -8.940 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.269 14.545 -9.857 1.00 0.00 H new ATOM 0 HG SER A 12 13.568 16.288 -11.239 1.00 0.00 H new ATOM 162 N LEU A 13 12.470 14.404 -6.630 1.00 0.00 N ATOM 163 CA LEU A 13 12.103 14.894 -5.275 1.00 0.00 C ATOM 164 C LEU A 13 11.809 16.386 -5.334 1.00 0.00 C ATOM 165 O LEU A 13 10.730 16.846 -5.033 1.00 0.00 O ATOM 166 CB LEU A 13 13.314 14.670 -4.371 1.00 0.00 C ATOM 167 CG LEU A 13 13.142 15.400 -3.038 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.767 15.079 -2.456 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.219 14.931 -2.071 1.00 0.00 C ATOM 0 H LEU A 13 13.258 13.756 -6.650 1.00 0.00 H new ATOM 0 HA LEU A 13 11.223 14.370 -4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.447 13.603 -4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.216 15.024 -4.870 1.00 0.00 H new ATOM 0 HG LEU A 13 13.228 16.475 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.644 15.599 -1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.993 15.404 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.682 14.004 -2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.102 15.447 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.125 13.856 -1.915 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.202 15.153 -2.486 1.00 0.00 H new ATOM 181 N TYR A 14 12.791 17.124 -5.724 1.00 0.00 N ATOM 182 CA TYR A 14 12.657 18.605 -5.831 1.00 0.00 C ATOM 183 C TYR A 14 11.360 18.928 -6.551 1.00 0.00 C ATOM 184 O TYR A 14 10.593 19.772 -6.132 1.00 0.00 O ATOM 185 CB TYR A 14 13.853 19.146 -6.607 1.00 0.00 C ATOM 186 CG TYR A 14 15.069 18.339 -6.219 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.610 18.447 -4.932 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.638 17.475 -7.143 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.730 17.682 -4.581 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.752 16.710 -6.800 1.00 0.00 C ATOM 191 CZ TYR A 14 17.302 16.812 -5.517 1.00 0.00 C ATOM 192 OH TYR A 14 18.405 16.057 -5.175 1.00 0.00 O ATOM 0 H TYR A 14 13.709 16.763 -5.982 1.00 0.00 H new ATOM 0 HA TYR A 14 12.635 19.066 -4.844 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.675 19.074 -7.680 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.008 20.201 -6.380 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.165 19.118 -4.212 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.216 17.394 -8.134 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.151 17.763 -3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.190 16.039 -7.524 1.00 0.00 H new ATOM 0 HH TYR A 14 18.674 15.506 -5.940 1.00 0.00 H new ATOM 202 N GLN A 15 11.093 18.235 -7.614 1.00 0.00 N ATOM 203 CA GLN A 15 9.821 18.480 -8.333 1.00 0.00 C ATOM 204 C GLN A 15 8.690 18.077 -7.400 1.00 0.00 C ATOM 205 O GLN A 15 7.640 18.675 -7.396 1.00 0.00 O ATOM 206 CB GLN A 15 9.767 17.660 -9.625 1.00 0.00 C ATOM 207 CG GLN A 15 10.722 18.263 -10.656 1.00 0.00 C ATOM 208 CD GLN A 15 10.453 17.633 -12.009 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.349 17.126 -12.655 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.242 17.647 -12.466 1.00 0.00 N ATOM 0 H GLN A 15 11.694 17.515 -8.014 1.00 0.00 H new ATOM 0 HA GLN A 15 9.735 19.531 -8.610 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.041 16.625 -9.422 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.751 17.649 -10.019 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.584 19.343 -10.710 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.756 18.088 -10.359 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.495 18.074 -11.918 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.035 17.231 -13.374 1.00 0.00 H new ATOM 219 N LEU A 16 8.907 17.090 -6.571 1.00 0.00 N ATOM 220 CA LEU A 16 7.826 16.698 -5.621 1.00 0.00 C ATOM 221 C LEU A 16 7.741 17.761 -4.536 1.00 0.00 C ATOM 222 O LEU A 16 6.683 18.067 -4.021 1.00 0.00 O ATOM 223 CB LEU A 16 8.133 15.331 -4.973 1.00 0.00 C ATOM 224 CG LEU A 16 7.262 14.229 -5.584 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.654 14.022 -7.038 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.464 12.927 -4.803 1.00 0.00 C ATOM 0 H LEU A 16 9.769 16.548 -6.510 1.00 0.00 H new ATOM 0 HA LEU A 16 6.882 16.615 -6.160 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.186 15.087 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.957 15.386 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 16 6.213 14.521 -5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.035 13.238 -7.474 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.506 14.950 -7.590 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.702 13.729 -7.094 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.844 12.142 -5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.512 12.631 -4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.180 13.079 -3.762 1.00 0.00 H new ATOM 238 N GLU A 17 8.857 18.307 -4.175 1.00 0.00 N ATOM 239 CA GLU A 17 8.873 19.326 -3.117 1.00 0.00 C ATOM 240 C GLU A 17 8.114 20.563 -3.563 1.00 0.00 C ATOM 241 O GLU A 17 7.436 21.217 -2.795 1.00 0.00 O ATOM 242 CB GLU A 17 10.311 19.726 -2.842 1.00 0.00 C ATOM 243 CG GLU A 17 11.127 18.525 -2.327 1.00 0.00 C ATOM 244 CD GLU A 17 12.274 19.011 -1.436 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.996 19.452 -0.333 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.411 18.933 -1.872 1.00 0.00 O ATOM 0 H GLU A 17 9.768 18.085 -4.576 1.00 0.00 H new ATOM 0 HA GLU A 17 8.404 18.913 -2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.765 20.115 -3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.335 20.529 -2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.481 17.850 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.525 17.958 -3.169 1.00 0.00 H new ATOM 253 N ASN A 18 8.252 20.888 -4.799 1.00 0.00 N ATOM 254 CA ASN A 18 7.581 22.094 -5.354 1.00 0.00 C ATOM 255 C ASN A 18 6.107 22.103 -4.957 1.00 0.00 C ATOM 256 O ASN A 18 5.507 23.137 -4.739 1.00 0.00 O ATOM 257 CB ASN A 18 7.686 22.025 -6.891 1.00 0.00 C ATOM 258 CG ASN A 18 8.824 22.919 -7.398 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.757 22.401 -8.149 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 8.863 24.099 -7.108 1.00 0.00 N flip ATOM 0 H ASN A 18 8.812 20.364 -5.472 1.00 0.00 H new ATOM 0 HA ASN A 18 8.055 22.996 -4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.860 20.995 -7.203 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.743 22.339 -7.339 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.134 24.504 -6.521 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.625 24.684 -7.452 1.00 0.00 H new ATOM 267 N TYR A 19 5.521 20.958 -4.930 1.00 0.00 N ATOM 268 CA TYR A 19 4.069 20.848 -4.627 1.00 0.00 C ATOM 269 C TYR A 19 3.785 20.732 -3.131 1.00 0.00 C ATOM 270 O TYR A 19 2.651 20.575 -2.741 1.00 0.00 O ATOM 271 CB TYR A 19 3.549 19.615 -5.346 1.00 0.00 C ATOM 272 CG TYR A 19 4.038 19.655 -6.776 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.637 20.689 -7.617 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.900 18.670 -7.251 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.095 20.745 -8.939 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.364 18.718 -8.575 1.00 0.00 C ATOM 277 CZ TYR A 19 4.962 19.759 -9.418 1.00 0.00 C ATOM 278 OH TYR A 19 5.416 19.810 -10.720 1.00 0.00 O ATOM 0 H TYR A 19 5.988 20.069 -5.108 1.00 0.00 H new ATOM 0 HA TYR A 19 3.569 21.756 -4.965 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.901 18.710 -4.850 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.460 19.591 -5.318 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.969 21.453 -7.248 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.212 17.867 -6.599 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.779 21.549 -9.587 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.031 17.952 -8.942 1.00 0.00 H new ATOM 0 HH TYR A 19 6.010 19.049 -10.889 1.00 0.00 H new ATOM 288 N CYS A 20 4.760 20.800 -2.271 1.00 0.00 N ATOM 289 CA CYS A 20 4.418 20.692 -0.827 1.00 0.00 C ATOM 290 C CYS A 20 3.782 21.988 -0.343 1.00 0.00 C ATOM 291 O CYS A 20 4.389 22.768 0.363 1.00 0.00 O ATOM 292 CB CYS A 20 5.646 20.428 0.002 1.00 0.00 C ATOM 293 SG CYS A 20 6.480 18.957 -0.609 1.00 0.00 S ATOM 0 H CYS A 20 5.748 20.922 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 20 3.721 19.862 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.318 21.285 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.369 20.294 1.048 1.00 0.00 H new ATOM 298 N ASN A 21 2.560 22.209 -0.706 1.00 0.00 N ATOM 299 CA ASN A 21 1.856 23.441 -0.263 1.00 0.00 C ATOM 300 C ASN A 21 2.711 24.667 -0.594 1.00 0.00 C ATOM 301 O ASN A 21 2.383 25.742 -0.119 1.00 0.00 O ATOM 302 CB ASN A 21 1.622 23.361 1.247 1.00 0.00 C ATOM 303 CG ASN A 21 0.905 24.624 1.726 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.360 25.286 2.638 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.206 24.989 1.146 1.00 0.00 N ATOM 306 OXT ASN A 21 3.680 24.510 -1.319 1.00 0.00 O ATOM 0 H ASN A 21 2.009 21.586 -1.296 1.00 0.00 H new ATOM 0 HA ASN A 21 0.899 23.528 -0.777 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.026 22.480 1.486 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.574 23.252 1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.692 25.830 1.458 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.588 24.434 0.381 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 22 16.542 9.993 -3.807 1.00 0.00 N ATOM 315 CA PHE B 22 15.095 9.684 -3.979 1.00 0.00 C ATOM 316 C PHE B 22 14.945 8.508 -4.952 1.00 0.00 C ATOM 317 O PHE B 22 15.616 7.503 -4.826 1.00 0.00 O ATOM 318 CB PHE B 22 14.376 10.928 -4.526 1.00 0.00 C ATOM 319 CG PHE B 22 12.903 10.882 -4.164 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.512 11.001 -2.826 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.931 10.715 -5.163 1.00 0.00 C ATOM 322 CE1 PHE B 22 11.155 10.953 -2.484 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.573 10.669 -4.819 1.00 0.00 C ATOM 324 CZ PHE B 22 10.184 10.787 -3.479 1.00 0.00 C ATOM 0 HA PHE B 22 14.651 9.411 -3.022 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.831 11.830 -4.116 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.491 10.977 -5.609 1.00 0.00 H new ATOM 0 HD1 PHE B 22 13.258 11.130 -2.056 1.00 0.00 H new ATOM 0 HD2 PHE B 22 12.230 10.622 -6.197 1.00 0.00 H new ATOM 0 HE1 PHE B 22 10.857 11.044 -1.450 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.826 10.542 -5.588 1.00 0.00 H new ATOM 0 HZ PHE B 22 9.138 10.750 -3.214 1.00 0.00 H new ATOM 336 N VAL B 23 14.071 8.618 -5.918 1.00 0.00 N ATOM 337 CA VAL B 23 13.885 7.499 -6.888 1.00 0.00 C ATOM 338 C VAL B 23 13.482 8.056 -8.256 1.00 0.00 C ATOM 339 O VAL B 23 13.096 9.201 -8.388 1.00 0.00 O ATOM 340 CB VAL B 23 12.788 6.574 -6.369 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.561 7.411 -6.040 1.00 0.00 C ATOM 342 CG2 VAL B 23 12.431 5.530 -7.433 1.00 0.00 C ATOM 0 H VAL B 23 13.479 9.433 -6.077 1.00 0.00 H new ATOM 0 HA VAL B 23 14.819 6.947 -6.993 1.00 0.00 H new ATOM 0 HB VAL B 23 13.138 6.055 -5.476 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.768 6.763 -5.668 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.816 8.147 -5.278 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.219 7.924 -6.939 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.647 4.875 -7.052 1.00 0.00 H new ATOM 0 HG22 VAL B 23 12.077 6.034 -8.333 1.00 0.00 H new ATOM 0 HG23 VAL B 23 13.314 4.938 -7.672 1.00 0.00 H new ATOM 352 N ASN B 24 13.564 7.236 -9.271 1.00 0.00 N ATOM 353 CA ASN B 24 13.186 7.662 -10.653 1.00 0.00 C ATOM 354 C ASN B 24 12.093 6.719 -11.158 1.00 0.00 C ATOM 355 O ASN B 24 12.330 5.880 -12.005 1.00 0.00 O ATOM 356 CB ASN B 24 14.416 7.557 -11.561 1.00 0.00 C ATOM 357 CG ASN B 24 15.321 8.772 -11.346 1.00 0.00 C ATOM 358 OD1 ASN B 24 16.427 8.643 -10.861 1.00 0.00 O ATOM 359 ND2 ASN B 24 14.895 9.957 -11.691 1.00 0.00 N ATOM 0 H ASN B 24 13.883 6.270 -9.199 1.00 0.00 H new ATOM 0 HA ASN B 24 12.825 8.690 -10.655 1.00 0.00 H new ATOM 0 HB2 ASN B 24 14.964 6.640 -11.343 1.00 0.00 H new ATOM 0 HB3 ASN B 24 14.106 7.502 -12.605 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.491 10.773 -11.553 1.00 0.00 H new ATOM 0 HD22 ASN B 24 13.966 10.066 -12.098 1.00 0.00 H new ATOM 366 N GLN B 25 10.903 6.836 -10.619 1.00 0.00 N ATOM 367 CA GLN B 25 9.778 5.937 -11.028 1.00 0.00 C ATOM 368 C GLN B 25 8.616 6.764 -11.587 1.00 0.00 C ATOM 369 O GLN B 25 8.575 7.973 -11.469 1.00 0.00 O ATOM 370 CB GLN B 25 9.297 5.171 -9.778 1.00 0.00 C ATOM 371 CG GLN B 25 10.070 3.855 -9.633 1.00 0.00 C ATOM 372 CD GLN B 25 9.558 3.093 -8.410 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.765 3.695 -7.567 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 9.882 1.938 -8.219 1.00 0.00 N flip ATOM 0 H GLN B 25 10.661 7.524 -9.905 1.00 0.00 H new ATOM 0 HA GLN B 25 10.120 5.246 -11.799 1.00 0.00 H new ATOM 0 HB2 GLN B 25 9.440 5.785 -8.889 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.229 4.967 -9.856 1.00 0.00 H new ATOM 0 HG2 GLN B 25 9.947 3.248 -10.530 1.00 0.00 H new ATOM 0 HG3 GLN B 25 11.136 4.057 -9.528 1.00 0.00 H new ATOM 0 HE21 GLN B 25 10.502 1.467 -8.878 1.00 0.00 H new ATOM 0 HE22 GLN B 25 9.534 1.439 -7.400 1.00 0.00 H new ATOM 383 N HIS B 26 7.655 6.095 -12.167 1.00 0.00 N ATOM 384 CA HIS B 26 6.458 6.794 -12.714 1.00 0.00 C ATOM 385 C HIS B 26 5.408 6.829 -11.606 1.00 0.00 C ATOM 386 O HIS B 26 4.644 5.901 -11.429 1.00 0.00 O ATOM 387 CB HIS B 26 5.919 6.014 -13.924 1.00 0.00 C ATOM 388 CG HIS B 26 6.651 6.432 -15.172 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.119 7.352 -16.065 1.00 0.00 N ATOM 390 CD2 HIS B 26 7.871 6.068 -15.689 1.00 0.00 C ATOM 391 CE1 HIS B 26 7.007 7.510 -17.063 1.00 0.00 C ATOM 392 NE2 HIS B 26 8.088 6.751 -16.879 1.00 0.00 N ATOM 0 H HIS B 26 7.650 5.082 -12.286 1.00 0.00 H new ATOM 0 HA HIS B 26 6.707 7.805 -13.038 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.042 4.943 -13.761 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.851 6.198 -14.040 1.00 0.00 H new ATOM 0 HD1 HIS B 26 5.218 7.823 -15.980 1.00 0.00 H new ATOM 0 HD2 HIS B 26 8.554 5.362 -15.241 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.863 8.168 -17.907 1.00 0.00 H new ATOM 400 N LEU B 27 5.389 7.877 -10.837 1.00 0.00 N ATOM 401 CA LEU B 27 4.420 7.963 -9.711 1.00 0.00 C ATOM 402 C LEU B 27 3.068 8.475 -10.204 1.00 0.00 C ATOM 403 O LEU B 27 2.997 9.371 -11.017 1.00 0.00 O ATOM 404 CB LEU B 27 4.944 8.929 -8.649 1.00 0.00 C ATOM 405 CG LEU B 27 6.431 8.681 -8.354 1.00 0.00 C ATOM 406 CD1 LEU B 27 6.996 9.869 -7.574 1.00 0.00 C ATOM 407 CD2 LEU B 27 6.579 7.414 -7.509 1.00 0.00 C ATOM 0 H LEU B 27 6.006 8.683 -10.939 1.00 0.00 H new ATOM 0 HA LEU B 27 4.300 6.965 -9.289 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.805 9.956 -8.988 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.365 8.814 -7.733 1.00 0.00 H new ATOM 0 HG LEU B 27 6.972 8.562 -9.293 1.00 0.00 H new ATOM 0 HD11 LEU B 27 8.051 9.697 -7.363 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.888 10.778 -8.166 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.452 9.981 -6.636 1.00 0.00 H new ATOM 0 HD21 LEU B 27 7.634 7.238 -7.299 1.00 0.00 H new ATOM 0 HD22 LEU B 27 6.038 7.537 -6.571 1.00 0.00 H new ATOM 0 HD23 LEU B 27 6.170 6.563 -8.054 1.00 0.00 H new ATOM 419 N CYS B 28 1.990 7.932 -9.695 1.00 0.00 N ATOM 420 CA CYS B 28 0.641 8.408 -10.125 1.00 0.00 C ATOM 421 C CYS B 28 -0.311 8.421 -8.931 1.00 0.00 C ATOM 422 O CYS B 28 -0.526 7.419 -8.277 1.00 0.00 O ATOM 423 CB CYS B 28 0.093 7.474 -11.205 1.00 0.00 C ATOM 424 SG CYS B 28 1.305 7.320 -12.540 1.00 0.00 S ATOM 0 H CYS B 28 1.986 7.183 -9.003 1.00 0.00 H new ATOM 0 HA CYS B 28 0.727 9.419 -10.524 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.121 6.494 -10.779 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -0.847 7.864 -11.596 1.00 0.00 H new ATOM 429 N GLY B 29 -0.897 9.557 -8.668 1.00 0.00 N ATOM 430 CA GLY B 29 -1.863 9.687 -7.541 1.00 0.00 C ATOM 431 C GLY B 29 -1.419 8.875 -6.320 1.00 0.00 C ATOM 432 O GLY B 29 -0.505 9.242 -5.622 1.00 0.00 O ATOM 0 H GLY B 29 -0.744 10.416 -9.197 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -1.961 10.737 -7.264 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.848 9.350 -7.864 1.00 0.00 H new ATOM 436 N SER B 30 -2.088 7.787 -6.049 1.00 0.00 N ATOM 437 CA SER B 30 -1.745 6.952 -4.855 1.00 0.00 C ATOM 438 C SER B 30 -0.228 6.878 -4.641 1.00 0.00 C ATOM 439 O SER B 30 0.276 7.263 -3.605 1.00 0.00 O ATOM 440 CB SER B 30 -2.296 5.540 -5.051 1.00 0.00 C ATOM 441 OG SER B 30 -1.661 4.656 -4.136 1.00 0.00 O ATOM 0 H SER B 30 -2.866 7.435 -6.608 1.00 0.00 H new ATOM 0 HA SER B 30 -2.192 7.415 -3.975 1.00 0.00 H new ATOM 0 HB2 SER B 30 -3.374 5.533 -4.892 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.122 5.208 -6.075 1.00 0.00 H new ATOM 0 HG SER B 30 -2.014 3.750 -4.258 1.00 0.00 H new ATOM 447 N ASP B 31 0.502 6.384 -5.598 1.00 0.00 N ATOM 448 CA ASP B 31 1.978 6.287 -5.424 1.00 0.00 C ATOM 449 C ASP B 31 2.577 7.692 -5.320 1.00 0.00 C ATOM 450 O ASP B 31 3.437 7.951 -4.506 1.00 0.00 O ATOM 451 CB ASP B 31 2.581 5.555 -6.628 1.00 0.00 C ATOM 452 CG ASP B 31 1.659 4.405 -7.039 1.00 0.00 C ATOM 453 OD1 ASP B 31 1.337 3.596 -6.186 1.00 0.00 O ATOM 454 OD2 ASP B 31 1.291 4.355 -8.201 1.00 0.00 O ATOM 0 H ASP B 31 0.144 6.044 -6.491 1.00 0.00 H new ATOM 0 HA ASP B 31 2.204 5.735 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP B 31 2.711 6.247 -7.460 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.569 5.171 -6.376 1.00 0.00 H new ATOM 459 N LEU B 32 2.125 8.591 -6.147 1.00 0.00 N ATOM 460 CA LEU B 32 2.652 9.988 -6.131 1.00 0.00 C ATOM 461 C LEU B 32 2.231 10.681 -4.852 1.00 0.00 C ATOM 462 O LEU B 32 3.052 11.050 -4.043 1.00 0.00 O ATOM 463 CB LEU B 32 2.076 10.704 -7.350 1.00 0.00 C ATOM 464 CG LEU B 32 2.333 12.213 -7.301 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.849 12.496 -7.142 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.784 12.826 -8.608 1.00 0.00 C ATOM 0 H LEU B 32 1.402 8.417 -6.845 1.00 0.00 H new ATOM 0 HA LEU B 32 3.741 9.998 -6.169 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.518 10.290 -8.256 1.00 0.00 H new ATOM 0 HB3 LEU B 32 1.003 10.520 -7.405 1.00 0.00 H new ATOM 0 HG LEU B 32 1.831 12.661 -6.444 1.00 0.00 H new ATOM 0 HD11 LEU B 32 4.017 13.573 -7.109 1.00 0.00 H new ATOM 0 HD12 LEU B 32 4.209 12.044 -6.218 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.389 12.071 -7.988 1.00 0.00 H new ATOM 0 HD21 LEU B 32 1.952 13.903 -8.604 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.297 12.382 -9.461 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.715 12.626 -8.683 1.00 0.00 H new ATOM 478 N VAL B 33 0.961 10.853 -4.659 1.00 0.00 N ATOM 479 CA VAL B 33 0.460 11.500 -3.419 1.00 0.00 C ATOM 480 C VAL B 33 1.277 10.988 -2.239 1.00 0.00 C ATOM 481 O VAL B 33 1.906 11.735 -1.518 1.00 0.00 O ATOM 482 CB VAL B 33 -0.999 11.096 -3.214 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.445 11.446 -1.784 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.866 11.819 -4.241 1.00 0.00 C ATOM 0 H VAL B 33 0.235 10.569 -5.317 1.00 0.00 H new ATOM 0 HA VAL B 33 0.545 12.584 -3.496 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.107 10.020 -3.350 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.486 11.155 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.821 10.912 -1.067 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.344 12.519 -1.624 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.909 11.535 -4.101 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.762 12.896 -4.111 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.547 11.542 -5.246 1.00 0.00 H new ATOM 494 N GLU B 34 1.284 9.702 -2.066 1.00 0.00 N ATOM 495 CA GLU B 34 2.080 9.116 -0.959 1.00 0.00 C ATOM 496 C GLU B 34 3.512 9.627 -1.105 1.00 0.00 C ATOM 497 O GLU B 34 4.162 9.984 -0.143 1.00 0.00 O ATOM 498 CB GLU B 34 2.055 7.589 -1.049 1.00 0.00 C ATOM 499 CG GLU B 34 0.737 7.067 -0.473 1.00 0.00 C ATOM 500 CD GLU B 34 0.737 7.242 1.047 1.00 0.00 C ATOM 501 OE1 GLU B 34 1.515 6.566 1.701 1.00 0.00 O ATOM 502 OE2 GLU B 34 -0.040 8.048 1.531 1.00 0.00 O ATOM 0 H GLU B 34 0.775 9.031 -2.641 1.00 0.00 H new ATOM 0 HA GLU B 34 1.667 9.404 0.008 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.161 7.273 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.897 7.168 -0.500 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -0.102 7.607 -0.911 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.608 6.015 -0.728 1.00 0.00 H new ATOM 509 N ALA B 35 3.988 9.704 -2.321 1.00 0.00 N ATOM 510 CA ALA B 35 5.356 10.238 -2.549 1.00 0.00 C ATOM 511 C ALA B 35 5.391 11.657 -2.000 1.00 0.00 C ATOM 512 O ALA B 35 6.372 12.088 -1.447 1.00 0.00 O ATOM 513 CB ALA B 35 5.692 10.244 -4.054 1.00 0.00 C ATOM 0 H ALA B 35 3.486 9.420 -3.162 1.00 0.00 H new ATOM 0 HA ALA B 35 6.094 9.612 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.698 10.638 -4.201 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.641 9.227 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA B 35 4.975 10.871 -4.584 1.00 0.00 H new ATOM 519 N LEU B 36 4.323 12.397 -2.125 1.00 0.00 N ATOM 520 CA LEU B 36 4.347 13.770 -1.578 1.00 0.00 C ATOM 521 C LEU B 36 4.237 13.694 -0.060 1.00 0.00 C ATOM 522 O LEU B 36 5.102 14.156 0.654 1.00 0.00 O ATOM 523 CB LEU B 36 3.197 14.567 -2.147 1.00 0.00 C ATOM 524 CG LEU B 36 3.477 14.884 -3.627 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.160 15.302 -4.306 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.552 16.005 -3.746 1.00 0.00 C ATOM 0 H LEU B 36 3.453 12.112 -2.575 1.00 0.00 H new ATOM 0 HA LEU B 36 5.279 14.265 -1.851 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.269 14.004 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU B 36 3.067 15.491 -1.584 1.00 0.00 H new ATOM 0 HG LEU B 36 3.869 13.999 -4.128 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.348 15.529 -5.355 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.439 14.488 -4.234 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.759 16.186 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.740 16.219 -4.798 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.193 16.907 -3.251 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.476 15.674 -3.272 1.00 0.00 H new ATOM 538 N TYR B 37 3.191 13.086 0.443 1.00 0.00 N ATOM 539 CA TYR B 37 3.043 12.948 1.921 1.00 0.00 C ATOM 540 C TYR B 37 4.379 12.480 2.495 1.00 0.00 C ATOM 541 O TYR B 37 4.754 12.808 3.601 1.00 0.00 O ATOM 542 CB TYR B 37 1.969 11.909 2.224 1.00 0.00 C ATOM 543 CG TYR B 37 1.823 11.797 3.714 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.700 10.990 4.442 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.821 12.513 4.366 1.00 0.00 C ATOM 546 CE1 TYR B 37 2.571 10.895 5.831 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.689 12.422 5.754 1.00 0.00 C ATOM 548 CZ TYR B 37 1.564 11.612 6.489 1.00 0.00 C ATOM 549 OH TYR B 37 1.434 11.521 7.860 1.00 0.00 O ATOM 0 H TYR B 37 2.434 12.680 -0.108 1.00 0.00 H new ATOM 0 HA TYR B 37 2.756 13.902 2.364 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.021 12.200 1.771 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.243 10.945 1.797 1.00 0.00 H new ATOM 0 HD1 TYR B 37 3.477 10.440 3.933 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.147 13.138 3.799 1.00 0.00 H new ATOM 0 HE1 TYR B 37 3.247 10.270 6.395 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -0.088 12.976 6.260 1.00 0.00 H new ATOM 0 HH TYR B 37 0.687 12.082 8.156 1.00 0.00 H new ATOM 559 N LEU B 38 5.104 11.733 1.718 1.00 0.00 N ATOM 560 CA LEU B 38 6.429 11.245 2.148 1.00 0.00 C ATOM 561 C LEU B 38 7.410 12.414 2.064 1.00 0.00 C ATOM 562 O LEU B 38 8.171 12.680 2.974 1.00 0.00 O ATOM 563 CB LEU B 38 6.841 10.131 1.179 1.00 0.00 C ATOM 564 CG LEU B 38 8.199 9.516 1.585 1.00 0.00 C ATOM 565 CD1 LEU B 38 8.254 8.050 1.136 1.00 0.00 C ATOM 566 CD2 LEU B 38 9.363 10.277 0.924 1.00 0.00 C ATOM 0 H LEU B 38 4.824 11.436 0.783 1.00 0.00 H new ATOM 0 HA LEU B 38 6.416 10.861 3.168 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.076 9.355 1.166 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.907 10.531 0.167 1.00 0.00 H new ATOM 0 HG LEU B 38 8.295 9.586 2.669 1.00 0.00 H new ATOM 0 HD11 LEU B 38 9.212 7.617 1.423 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.447 7.493 1.612 1.00 0.00 H new ATOM 0 HD13 LEU B 38 8.142 7.997 0.053 1.00 0.00 H new ATOM 0 HD21 LEU B 38 10.309 9.827 1.224 1.00 0.00 H new ATOM 0 HD22 LEU B 38 9.263 10.224 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.342 11.320 1.240 1.00 0.00 H new ATOM 578 N VAL B 39 7.384 13.109 0.964 1.00 0.00 N ATOM 579 CA VAL B 39 8.291 14.274 0.762 1.00 0.00 C ATOM 580 C VAL B 39 7.796 15.469 1.589 1.00 0.00 C ATOM 581 O VAL B 39 8.492 15.993 2.437 1.00 0.00 O ATOM 582 CB VAL B 39 8.264 14.642 -0.734 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.846 16.032 -0.968 1.00 0.00 C ATOM 584 CG2 VAL B 39 9.066 13.615 -1.534 1.00 0.00 C ATOM 0 H VAL B 39 6.761 12.916 0.180 1.00 0.00 H new ATOM 0 HA VAL B 39 9.303 14.023 1.079 1.00 0.00 H new ATOM 0 HB VAL B 39 7.225 14.641 -1.065 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.814 16.265 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.261 16.769 -0.417 1.00 0.00 H new ATOM 0 HG13 VAL B 39 9.879 16.057 -0.622 1.00 0.00 H new ATOM 0 HG21 VAL B 39 9.044 13.880 -2.591 1.00 0.00 H new ATOM 0 HG22 VAL B 39 10.098 13.606 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.628 12.626 -1.398 1.00 0.00 H new ATOM 594 N CYS B 40 6.611 15.919 1.303 1.00 0.00 N ATOM 595 CA CYS B 40 6.041 17.103 2.003 1.00 0.00 C ATOM 596 C CYS B 40 5.737 16.810 3.474 1.00 0.00 C ATOM 597 O CYS B 40 6.075 17.580 4.350 1.00 0.00 O ATOM 598 CB CYS B 40 4.743 17.444 1.295 1.00 0.00 C ATOM 599 SG CYS B 40 5.069 17.529 -0.478 1.00 0.00 S ATOM 0 H CYS B 40 5.998 15.508 0.598 1.00 0.00 H new ATOM 0 HA CYS B 40 6.761 17.921 1.977 1.00 0.00 H new ATOM 0 HB2 CYS B 40 3.986 16.689 1.506 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.353 18.396 1.655 1.00 0.00 H new ATOM 604 N GLY B 41 5.100 15.713 3.758 1.00 0.00 N ATOM 605 CA GLY B 41 4.774 15.392 5.176 1.00 0.00 C ATOM 606 C GLY B 41 3.798 16.424 5.748 1.00 0.00 C ATOM 607 O GLY B 41 2.702 16.600 5.254 1.00 0.00 O ATOM 0 H GLY B 41 4.790 15.024 3.073 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.337 14.395 5.238 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.687 15.377 5.771 1.00 0.00 H new ATOM 611 N GLU B 42 4.181 17.088 6.805 1.00 0.00 N ATOM 612 CA GLU B 42 3.275 18.090 7.440 1.00 0.00 C ATOM 613 C GLU B 42 2.938 19.222 6.468 1.00 0.00 C ATOM 614 O GLU B 42 1.809 19.662 6.388 1.00 0.00 O ATOM 615 CB GLU B 42 3.970 18.676 8.674 1.00 0.00 C ATOM 616 CG GLU B 42 3.139 19.826 9.259 1.00 0.00 C ATOM 617 CD GLU B 42 1.715 19.346 9.548 1.00 0.00 C ATOM 618 OE1 GLU B 42 1.548 18.580 10.482 1.00 0.00 O ATOM 619 OE2 GLU B 42 0.817 19.752 8.829 1.00 0.00 O ATOM 0 H GLU B 42 5.088 16.979 7.259 1.00 0.00 H new ATOM 0 HA GLU B 42 2.347 17.592 7.722 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.107 17.899 9.426 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.962 19.037 8.404 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.602 20.191 10.176 1.00 0.00 H new ATOM 0 HG3 GLU B 42 3.115 20.662 8.559 1.00 0.00 H new ATOM 626 N ARG B 43 3.905 19.726 5.759 1.00 0.00 N ATOM 627 CA ARG B 43 3.624 20.857 4.835 1.00 0.00 C ATOM 628 C ARG B 43 2.374 20.574 3.998 1.00 0.00 C ATOM 629 O ARG B 43 1.801 21.471 3.416 1.00 0.00 O ATOM 630 CB ARG B 43 4.812 21.082 3.895 1.00 0.00 C ATOM 631 CG ARG B 43 6.123 20.881 4.640 1.00 0.00 C ATOM 632 CD ARG B 43 7.281 21.247 3.714 1.00 0.00 C ATOM 633 NE ARG B 43 8.118 20.031 3.531 1.00 0.00 N ATOM 634 CZ ARG B 43 8.742 19.477 4.532 1.00 0.00 C ATOM 635 NH1 ARG B 43 8.705 20.032 5.712 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.403 18.366 4.353 1.00 0.00 N ATOM 0 H ARG B 43 4.873 19.406 5.778 1.00 0.00 H new ATOM 0 HA ARG B 43 3.458 21.750 5.438 1.00 0.00 H new ATOM 0 HB2 ARG B 43 4.755 20.391 3.054 1.00 0.00 H new ATOM 0 HB3 ARG B 43 4.772 22.090 3.482 1.00 0.00 H new ATOM 0 HG2 ARG B 43 6.146 21.502 5.536 1.00 0.00 H new ATOM 0 HG3 ARG B 43 6.215 19.845 4.967 1.00 0.00 H new ATOM 0 HD2 ARG B 43 6.905 21.600 2.754 1.00 0.00 H new ATOM 0 HD3 ARG B 43 7.872 22.057 4.143 1.00 0.00 H new ATOM 0 HE ARG B 43 8.206 19.621 2.601 1.00 0.00 H new ATOM 0 HH11 ARG B 43 8.188 20.900 5.851 1.00 0.00 H new ATOM 0 HH12 ARG B 43 9.194 19.598 6.495 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.431 17.932 3.430 1.00 0.00 H new ATOM 0 HH22 ARG B 43 9.892 17.932 5.136 1.00 0.00 H new ATOM 650 N GLY B 44 1.954 19.341 3.904 1.00 0.00 N ATOM 651 CA GLY B 44 0.755 19.050 3.066 1.00 0.00 C ATOM 652 C GLY B 44 1.174 19.179 1.603 1.00 0.00 C ATOM 653 O GLY B 44 2.329 19.402 1.313 1.00 0.00 O ATOM 0 H GLY B 44 2.380 18.535 4.362 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.379 18.047 3.270 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -0.052 19.746 3.296 1.00 0.00 H new ATOM 657 N PHE B 45 0.278 19.043 0.667 1.00 0.00 N ATOM 658 CA PHE B 45 0.722 19.163 -0.750 1.00 0.00 C ATOM 659 C PHE B 45 -0.484 19.275 -1.707 1.00 0.00 C ATOM 660 O PHE B 45 -1.615 19.066 -1.300 1.00 0.00 O ATOM 661 CB PHE B 45 1.529 17.919 -1.096 1.00 0.00 C ATOM 662 CG PHE B 45 0.778 16.690 -0.659 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.165 16.111 -1.503 1.00 0.00 C ATOM 664 CD2 PHE B 45 1.039 16.126 0.590 1.00 0.00 C ATOM 665 CE1 PHE B 45 -0.851 14.957 -1.099 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.356 14.978 0.999 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.586 14.392 0.155 1.00 0.00 C ATOM 0 H PHE B 45 -0.715 18.859 0.813 1.00 0.00 H new ATOM 0 HA PHE B 45 1.323 20.065 -0.864 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.715 17.881 -2.169 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.502 17.956 -0.605 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.368 16.550 -2.468 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.771 16.578 1.243 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.582 14.505 -1.753 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.558 14.545 1.968 1.00 0.00 H new ATOM 0 HZ PHE B 45 -1.112 13.502 0.468 1.00 0.00 H new HETATM 677 N 23F B 46 -0.262 19.610 -3.070 1.00 0.00 N HETATM 678 CA 23F B 46 -1.330 19.714 -3.990 1.00 0.00 C HETATM 679 C 23F B 46 -2.104 18.475 -4.352 1.00 0.00 C HETATM 680 CB 23F B 46 -1.679 20.934 -4.593 1.00 0.00 C HETATM 681 CG 23F B 46 -0.959 22.256 -4.419 1.00 0.00 C HETATM 682 CD1 23F B 46 0.275 22.458 -3.617 1.00 0.00 C HETATM 683 CD2 23F B 46 -1.499 23.410 -5.161 1.00 0.00 C HETATM 684 CE1 23F B 46 0.913 23.751 -3.588 1.00 0.00 C HETATM 685 CE2 23F B 46 -0.854 24.669 -5.113 1.00 0.00 C HETATM 686 CZ 23F B 46 0.352 24.857 -4.335 1.00 0.00 C HETATM 687 O 23F B 46 -1.743 17.790 -5.290 1.00 0.00 O HETATM 0 HZ 23F B 46 0.838 25.832 -4.312 1.00 0.00 H new HETATM 0 HE2 23F B 46 -1.271 25.508 -5.669 1.00 0.00 H new HETATM 0 HE1 23F B 46 1.820 23.896 -3.002 1.00 0.00 H new HETATM 0 HD2 23F B 46 -2.406 23.292 -5.754 1.00 0.00 H new HETATM 0 HD1 23F B 46 0.698 21.629 -3.050 1.00 0.00 H new HETATM 0 HB 23F B 46 -2.550 20.929 -5.248 1.00 0.00 H new ATOM 695 N TYR B 47 -3.255 18.123 -3.636 1.00 0.00 N ATOM 696 CA TYR B 47 -4.061 16.905 -4.006 1.00 0.00 C ATOM 697 C TYR B 47 -5.290 16.854 -3.088 1.00 0.00 C ATOM 698 O TYR B 47 -5.196 16.504 -1.928 1.00 0.00 O ATOM 699 CB TYR B 47 -3.214 15.603 -3.848 1.00 0.00 C ATOM 700 CG TYR B 47 -3.102 14.863 -5.171 1.00 0.00 C ATOM 701 CD1 TYR B 47 -4.247 14.301 -5.748 1.00 0.00 C ATOM 702 CD2 TYR B 47 -1.856 14.724 -5.812 1.00 0.00 C ATOM 703 CE1 TYR B 47 -4.155 13.607 -6.960 1.00 0.00 C ATOM 704 CE2 TYR B 47 -1.768 14.026 -7.022 1.00 0.00 C ATOM 705 CZ TYR B 47 -2.916 13.469 -7.596 1.00 0.00 C ATOM 706 OH TYR B 47 -2.826 12.782 -8.790 1.00 0.00 O ATOM 0 H TYR B 47 -3.618 18.648 -2.840 1.00 0.00 H new ATOM 0 HA TYR B 47 -4.367 16.970 -5.050 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -2.218 15.855 -3.482 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -3.673 14.954 -3.102 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -5.203 14.403 -5.257 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -0.970 15.155 -5.371 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.041 13.178 -7.405 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -0.812 13.917 -7.513 1.00 0.00 H new ATOM 0 HH TYR B 47 -3.668 12.872 -9.284 1.00 0.00 H new ATOM 716 N THR B 48 -6.440 17.211 -3.598 1.00 0.00 N ATOM 717 CA THR B 48 -7.677 17.196 -2.758 1.00 0.00 C ATOM 718 C THR B 48 -8.870 16.770 -3.618 1.00 0.00 C ATOM 719 O THR B 48 -9.287 17.478 -4.513 1.00 0.00 O ATOM 720 CB THR B 48 -7.918 18.604 -2.202 1.00 0.00 C ATOM 721 OG1 THR B 48 -6.720 19.086 -1.610 1.00 0.00 O ATOM 722 CG2 THR B 48 -9.028 18.569 -1.150 1.00 0.00 C ATOM 0 H THR B 48 -6.577 17.513 -4.562 1.00 0.00 H new ATOM 0 HA THR B 48 -7.559 16.492 -1.934 1.00 0.00 H new ATOM 0 HB THR B 48 -8.219 19.264 -3.015 1.00 0.00 H new ATOM 0 HG1 THR B 48 -6.870 19.987 -1.255 1.00 0.00 H new ATOM 0 HG21 THR B 48 -9.192 19.574 -0.761 1.00 0.00 H new ATOM 0 HG22 THR B 48 -9.948 18.201 -1.604 1.00 0.00 H new ATOM 0 HG23 THR B 48 -8.736 17.907 -0.335 1.00 0.00 H new ATOM 730 N LYS B 49 -9.421 15.613 -3.356 1.00 0.00 N ATOM 731 CA LYS B 49 -10.583 15.136 -4.159 1.00 0.00 C ATOM 732 C LYS B 49 -11.889 15.832 -3.711 1.00 0.00 C ATOM 733 O LYS B 49 -12.678 16.213 -4.552 1.00 0.00 O ATOM 734 CB LYS B 49 -10.725 13.596 -4.039 1.00 0.00 C ATOM 735 CG LYS B 49 -9.411 12.985 -3.538 1.00 0.00 C ATOM 736 CD LYS B 49 -9.484 11.460 -3.638 1.00 0.00 C ATOM 737 CE LYS B 49 -8.337 10.840 -2.836 1.00 0.00 C ATOM 738 NZ LYS B 49 -8.184 9.406 -3.213 1.00 0.00 N ATOM 0 H LYS B 49 -9.115 14.978 -2.619 1.00 0.00 H new ATOM 0 HA LYS B 49 -10.402 15.393 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS B 49 -11.535 13.350 -3.352 1.00 0.00 H new ATOM 0 HB3 LYS B 49 -10.987 13.170 -5.007 1.00 0.00 H new ATOM 0 HG2 LYS B 49 -8.575 13.359 -4.130 1.00 0.00 H new ATOM 0 HG3 LYS B 49 -9.229 13.284 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS B 49 -10.442 11.105 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS B 49 -9.422 11.150 -4.681 1.00 0.00 H new ATOM 0 HE2 LYS B 49 -7.410 11.379 -3.031 1.00 0.00 H new ATOM 0 HE3 LYS B 49 -8.537 10.927 -1.768 1.00 0.00 H new ATOM 0 HZ1 LYS B 49 -7.405 8.985 -2.668 1.00 0.00 H new ATOM 0 HZ2 LYS B 49 -9.067 8.896 -3.005 1.00 0.00 H new ATOM 0 HZ3 LYS B 49 -7.974 9.335 -4.229 1.00 0.00 H new ATOM 752 N PRO B 50 -12.107 15.975 -2.413 1.00 0.00 N ATOM 753 CA PRO B 50 -13.339 16.613 -1.917 1.00 0.00 C ATOM 754 C PRO B 50 -13.519 17.997 -2.550 1.00 0.00 C ATOM 755 O PRO B 50 -14.521 18.279 -3.177 1.00 0.00 O ATOM 756 CB PRO B 50 -13.145 16.701 -0.391 1.00 0.00 C ATOM 757 CG PRO B 50 -11.971 15.762 -0.042 1.00 0.00 C ATOM 758 CD PRO B 50 -11.184 15.531 -1.346 1.00 0.00 C ATOM 0 HA PRO B 50 -14.238 16.052 -2.173 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -12.926 17.725 -0.086 1.00 0.00 H new ATOM 0 HB3 PRO B 50 -14.052 16.399 0.133 1.00 0.00 H new ATOM 0 HG2 PRO B 50 -11.333 16.208 0.721 1.00 0.00 H new ATOM 0 HG3 PRO B 50 -12.338 14.818 0.361 1.00 0.00 H new ATOM 0 HD2 PRO B 50 -10.257 16.104 -1.358 1.00 0.00 H new ATOM 0 HD3 PRO B 50 -10.912 14.482 -1.466 1.00 0.00 H new ATOM 766 N THR B 51 -12.550 18.859 -2.387 1.00 0.00 N ATOM 767 CA THR B 51 -12.643 20.234 -2.972 1.00 0.00 C ATOM 768 C THR B 51 -11.300 20.607 -3.605 1.00 0.00 C ATOM 769 O THR B 51 -10.914 21.758 -3.493 1.00 0.00 O ATOM 770 CB THR B 51 -12.976 21.238 -1.864 1.00 0.00 C ATOM 771 OG1 THR B 51 -12.993 22.551 -2.407 1.00 0.00 O ATOM 772 CG2 THR B 51 -11.920 21.153 -0.761 1.00 0.00 C ATOM 773 OXT THR B 51 -10.682 19.734 -4.192 1.00 0.00 O ATOM 0 H THR B 51 -11.691 18.670 -1.870 1.00 0.00 H new ATOM 0 HA THR B 51 -13.425 20.255 -3.731 1.00 0.00 H new ATOM 0 HB THR B 51 -13.955 21.005 -1.444 1.00 0.00 H new ATOM 0 HG1 THR B 51 -12.168 22.707 -2.912 1.00 0.00 H new ATOM 0 HG21 THR B 51 -12.158 21.868 0.027 1.00 0.00 H new ATOM 0 HG22 THR B 51 -11.908 20.145 -0.345 1.00 0.00 H new ATOM 0 HG23 THR B 51 -10.940 21.385 -1.177 1.00 0.00 H new TER 781 THR B 51