USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 416 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 171:sc= 2.16 USER MOD Set 1.2: A 37 CYS SG : rot -30:sc= -0.113 USER MOD Set 1.3: A 55 CYS SG : rot -137:sc= -0.588 USER MOD Set 1.4: A 58 CYS SG : rot 85:sc= -0.785 USER MOD Set 2.1: A 8 CYS SG : rot -148:sc= 1.75 USER MOD Set 2.2: A 11 CYS SG : rot -21:sc= -0.452 USER MOD Set 2.3: A 31 CYS SG : rot -160:sc= -1.35 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.041 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -2.88! C(o=-2.9!,f=-5.1!) USER MOD Single : A 25 GLN : amide:sc= -2.08 K(o=-2.1,f=-9.8!) USER MOD Single : A 28 HIS : no HE2:sc= -6.6! C(o=-6.6!,f=-6.3!) USER MOD Single : A 36 THR OG1 : rot 123:sc= -0.249 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.512 X(o=-0.51,f=-0.54) USER MOD Single : A 47 THR OG1 : rot 171:sc= 2.05 USER MOD Single : A 52 GLN : amide:sc= -1.02 X(o=-1,f=-1.2) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc=-0.00041 X(o=-0.00041,f=-0.0061) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.684 -14.086 -0.347 1.00 0.00 N ATOM 60 CA GLY A 7 8.573 -12.640 -0.302 1.00 0.00 C ATOM 61 C GLY A 7 7.761 -12.085 -1.455 1.00 0.00 C ATOM 62 O GLY A 7 7.591 -12.746 -2.480 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.111 -12.343 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.571 -12.201 -0.320 1.00 0.00 H new ATOM 66 N CYS A 8 7.256 -10.867 -1.288 1.00 0.00 N ATOM 67 CA CYS A 8 6.455 -10.223 -2.322 1.00 0.00 C ATOM 68 C CYS A 8 7.184 -10.236 -3.662 1.00 0.00 C ATOM 69 O CYS A 8 8.279 -10.787 -3.781 1.00 0.00 O ATOM 70 CB CYS A 8 6.128 -8.783 -1.921 1.00 0.00 C ATOM 71 SG CYS A 8 7.529 -7.630 -2.084 1.00 0.00 S ATOM 0 H CYS A 8 7.387 -10.306 -0.446 1.00 0.00 H new ATOM 0 HA CYS A 8 5.526 -10.783 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.303 -8.424 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.782 -8.774 -0.887 1.00 0.00 H new ATOM 0 HG CYS A 8 7.440 -6.707 -1.173 1.00 0.00 H new ATOM 76 N VAL A 9 6.570 -9.624 -4.670 1.00 0.00 N ATOM 77 CA VAL A 9 7.161 -9.563 -6.002 1.00 0.00 C ATOM 78 C VAL A 9 7.788 -8.198 -6.263 1.00 0.00 C ATOM 79 O VAL A 9 8.602 -8.040 -7.173 1.00 0.00 O ATOM 80 CB VAL A 9 6.114 -9.852 -7.094 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.567 -11.264 -6.949 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.990 -8.828 -7.038 1.00 0.00 C ATOM 0 H VAL A 9 5.663 -9.163 -4.590 1.00 0.00 H new ATOM 0 HA VAL A 9 7.936 -10.329 -6.040 1.00 0.00 H new ATOM 0 HB VAL A 9 6.598 -9.774 -8.067 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.829 -11.450 -7.729 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.382 -11.981 -7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.097 -11.374 -5.971 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.259 -9.047 -7.816 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.506 -8.872 -6.063 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.399 -7.830 -7.195 1.00 0.00 H new ATOM 92 N LYS A 10 7.405 -7.213 -5.458 1.00 0.00 N ATOM 93 CA LYS A 10 7.930 -5.860 -5.599 1.00 0.00 C ATOM 94 C LYS A 10 9.367 -5.779 -5.093 1.00 0.00 C ATOM 95 O LYS A 10 10.312 -5.737 -5.881 1.00 0.00 O ATOM 96 CB LYS A 10 7.052 -4.868 -4.834 1.00 0.00 C ATOM 97 CG LYS A 10 7.573 -3.441 -4.871 1.00 0.00 C ATOM 98 CD LYS A 10 7.460 -2.842 -6.263 1.00 0.00 C ATOM 99 CE LYS A 10 7.745 -1.348 -6.252 1.00 0.00 C ATOM 100 NZ LYS A 10 9.204 -1.061 -6.341 1.00 0.00 N ATOM 0 H LYS A 10 6.732 -7.327 -4.700 1.00 0.00 H new ATOM 0 HA LYS A 10 7.921 -5.602 -6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.045 -4.889 -5.251 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.973 -5.191 -3.796 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.012 -2.830 -4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.615 -3.425 -4.550 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.159 -3.342 -6.933 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.459 -3.020 -6.656 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.230 -0.874 -7.087 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.343 -0.908 -5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.357 -0.032 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.693 -1.492 -5.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.583 -1.458 -7.224 1.00 0.00 H new ATOM 114 N CYS A 11 9.524 -5.758 -3.774 1.00 0.00 N ATOM 115 CA CYS A 11 10.845 -5.683 -3.162 1.00 0.00 C ATOM 116 C CYS A 11 11.468 -7.071 -3.040 1.00 0.00 C ATOM 117 O CYS A 11 12.677 -7.206 -2.856 1.00 0.00 O ATOM 118 CB CYS A 11 10.755 -5.030 -1.781 1.00 0.00 C ATOM 119 SG CYS A 11 9.912 -6.051 -0.530 1.00 0.00 S ATOM 0 H CYS A 11 8.752 -5.792 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 11 11.481 -5.073 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.762 -4.804 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.229 -4.080 -1.874 1.00 0.00 H new ATOM 0 HG CYS A 11 9.167 -6.936 -1.123 1.00 0.00 H new ATOM 124 N ASN A 12 10.633 -8.099 -3.146 1.00 0.00 N ATOM 125 CA ASN A 12 11.102 -9.477 -3.048 1.00 0.00 C ATOM 126 C ASN A 12 11.556 -9.798 -1.627 1.00 0.00 C ATOM 127 O ASN A 12 12.640 -10.342 -1.418 1.00 0.00 O ATOM 128 CB ASN A 12 12.251 -9.718 -4.029 1.00 0.00 C ATOM 129 CG ASN A 12 12.377 -11.177 -4.424 1.00 0.00 C ATOM 130 OD1 ASN A 12 13.223 -11.902 -3.901 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.533 -11.614 -5.352 1.00 0.00 N ATOM 0 H ASN A 12 9.629 -8.005 -3.300 1.00 0.00 H new ATOM 0 HA ASN A 12 10.272 -10.136 -3.303 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.095 -9.114 -4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.186 -9.384 -3.579 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.570 -12.586 -5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.848 -10.977 -5.758 1.00 0.00 H new ATOM 138 N LYS A 13 10.719 -9.456 -0.653 1.00 0.00 N ATOM 139 CA LYS A 13 11.032 -9.708 0.748 1.00 0.00 C ATOM 140 C LYS A 13 9.928 -10.524 1.414 1.00 0.00 C ATOM 141 O LYS A 13 8.743 -10.292 1.177 1.00 0.00 O ATOM 142 CB LYS A 13 11.224 -8.387 1.495 1.00 0.00 C ATOM 143 CG LYS A 13 12.437 -7.598 1.032 1.00 0.00 C ATOM 144 CD LYS A 13 13.730 -8.216 1.535 1.00 0.00 C ATOM 145 CE LYS A 13 14.936 -7.366 1.166 1.00 0.00 C ATOM 146 NZ LYS A 13 15.135 -6.241 2.120 1.00 0.00 N ATOM 0 H LYS A 13 9.818 -9.003 -0.809 1.00 0.00 H new ATOM 0 HA LYS A 13 11.959 -10.280 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.332 -7.774 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.320 -8.593 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.452 -7.558 -0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.361 -6.571 1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.682 -8.331 2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.845 -9.215 1.114 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.829 -7.991 1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.806 -6.969 0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.967 -5.686 1.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.293 -5.630 2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.284 -6.620 3.077 1.00 0.00 H new ATOM 160 N ALA A 14 10.325 -11.479 2.249 1.00 0.00 N ATOM 161 CA ALA A 14 9.369 -12.326 2.951 1.00 0.00 C ATOM 162 C ALA A 14 8.194 -11.509 3.476 1.00 0.00 C ATOM 163 O ALA A 14 8.353 -10.348 3.853 1.00 0.00 O ATOM 164 CB ALA A 14 10.055 -13.062 4.093 1.00 0.00 C ATOM 0 H ALA A 14 11.302 -11.685 2.456 1.00 0.00 H new ATOM 0 HA ALA A 14 8.981 -13.058 2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.329 -13.691 4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.857 -13.684 3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.471 -12.339 4.794 1.00 0.00 H new ATOM 170 N ILE A 15 7.015 -12.122 3.497 1.00 0.00 N ATOM 171 CA ILE A 15 5.814 -11.451 3.976 1.00 0.00 C ATOM 172 C ILE A 15 5.493 -11.855 5.411 1.00 0.00 C ATOM 173 O ILE A 15 5.414 -13.041 5.731 1.00 0.00 O ATOM 174 CB ILE A 15 4.599 -11.765 3.083 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.756 -11.095 1.716 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.314 -11.308 3.757 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.608 -11.372 0.772 1.00 0.00 C ATOM 0 H ILE A 15 6.867 -13.083 3.188 1.00 0.00 H new ATOM 0 HA ILE A 15 6.015 -10.380 3.939 1.00 0.00 H new ATOM 0 HB ILE A 15 4.545 -12.844 2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.848 -10.018 1.857 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.684 -11.437 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.464 -11.537 3.114 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.198 -11.826 4.709 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.357 -10.233 3.932 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.787 -10.866 -0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.528 -12.446 0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.680 -11.004 1.210 1.00 0.00 H new ATOM 189 N THR A 16 5.308 -10.860 6.273 1.00 0.00 N ATOM 190 CA THR A 16 4.995 -11.111 7.675 1.00 0.00 C ATOM 191 C THR A 16 3.693 -11.891 7.816 1.00 0.00 C ATOM 192 O THR A 16 3.012 -12.165 6.828 1.00 0.00 O ATOM 193 CB THR A 16 4.882 -9.796 8.469 1.00 0.00 C ATOM 194 OG1 THR A 16 5.750 -8.807 7.905 1.00 0.00 O ATOM 195 CG2 THR A 16 5.238 -10.016 9.932 1.00 0.00 C ATOM 0 H THR A 16 5.369 -9.873 6.025 1.00 0.00 H new ATOM 0 HA THR A 16 5.815 -11.703 8.082 1.00 0.00 H new ATOM 0 HB THR A 16 3.850 -9.449 8.410 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.671 -7.974 8.414 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.151 -9.074 10.473 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.557 -10.748 10.366 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.261 -10.384 10.006 1.00 0.00 H new ATOM 203 N SER A 17 3.352 -12.245 9.051 1.00 0.00 N ATOM 204 CA SER A 17 2.132 -12.997 9.321 1.00 0.00 C ATOM 205 C SER A 17 0.921 -12.070 9.361 1.00 0.00 C ATOM 206 O SER A 17 0.026 -12.234 10.190 1.00 0.00 O ATOM 207 CB SER A 17 2.256 -13.751 10.647 1.00 0.00 C ATOM 208 OG SER A 17 3.186 -14.814 10.544 1.00 0.00 O ATOM 0 H SER A 17 3.903 -12.023 9.880 1.00 0.00 H new ATOM 0 HA SER A 17 1.991 -13.716 8.514 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.571 -13.063 11.432 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.282 -14.143 10.938 1.00 0.00 H new ATOM 0 HG SER A 17 3.248 -15.279 11.405 1.00 0.00 H new ATOM 214 N GLY A 18 0.900 -11.094 8.459 1.00 0.00 N ATOM 215 CA GLY A 18 -0.205 -10.155 8.407 1.00 0.00 C ATOM 216 C GLY A 18 -0.105 -9.206 7.229 1.00 0.00 C ATOM 217 O GLY A 18 -0.452 -8.031 7.338 1.00 0.00 O ATOM 0 H GLY A 18 1.629 -10.937 7.763 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.143 -10.706 8.347 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.232 -9.579 9.332 1.00 0.00 H new ATOM 221 N GLY A 19 0.372 -9.717 6.098 1.00 0.00 N ATOM 222 CA GLY A 19 0.510 -8.893 4.912 1.00 0.00 C ATOM 223 C GLY A 19 -0.747 -8.883 4.064 1.00 0.00 C ATOM 224 O GLY A 19 -1.853 -9.036 4.581 1.00 0.00 O ATOM 0 H GLY A 19 0.665 -10.687 5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.753 -7.873 5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.345 -9.259 4.314 1.00 0.00 H new ATOM 228 N ILE A 20 -0.577 -8.700 2.759 1.00 0.00 N ATOM 229 CA ILE A 20 -1.707 -8.669 1.839 1.00 0.00 C ATOM 230 C ILE A 20 -1.381 -9.405 0.544 1.00 0.00 C ATOM 231 O ILE A 20 -0.234 -9.419 0.095 1.00 0.00 O ATOM 232 CB ILE A 20 -2.121 -7.224 1.504 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.972 -6.487 0.814 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.545 -6.489 2.767 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.038 -6.546 -0.697 1.00 0.00 C ATOM 0 H ILE A 20 0.332 -8.571 2.315 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.536 -9.169 2.340 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.970 -7.254 0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.979 -5.444 1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.026 -6.914 1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.835 -5.469 2.514 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.391 -7.005 3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.713 -6.466 3.471 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.193 -6.003 -1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.001 -7.586 -1.023 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.968 -6.092 -1.039 1.00 0.00 H new ATOM 247 N THR A 21 -2.399 -10.015 -0.056 1.00 0.00 N ATOM 248 CA THR A 21 -2.222 -10.753 -1.300 1.00 0.00 C ATOM 249 C THR A 21 -3.028 -10.124 -2.431 1.00 0.00 C ATOM 250 O THR A 21 -4.245 -9.969 -2.328 1.00 0.00 O ATOM 251 CB THR A 21 -2.641 -12.227 -1.144 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.855 -12.854 -0.125 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.473 -12.979 -2.456 1.00 0.00 C ATOM 0 H THR A 21 -3.355 -10.012 0.300 1.00 0.00 H new ATOM 0 HA THR A 21 -1.161 -10.709 -1.545 1.00 0.00 H new ATOM 0 HB THR A 21 -3.693 -12.255 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.128 -13.790 -0.031 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.775 -14.018 -2.321 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.095 -12.517 -3.223 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.428 -12.942 -2.765 1.00 0.00 H new ATOM 261 N TYR A 22 -2.342 -9.764 -3.511 1.00 0.00 N ATOM 262 CA TYR A 22 -2.994 -9.151 -4.661 1.00 0.00 C ATOM 263 C TYR A 22 -2.882 -10.045 -5.892 1.00 0.00 C ATOM 264 O TYR A 22 -1.832 -10.631 -6.153 1.00 0.00 O ATOM 265 CB TYR A 22 -2.378 -7.782 -4.954 1.00 0.00 C ATOM 266 CG TYR A 22 -2.939 -7.117 -6.190 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.191 -6.514 -6.172 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.218 -7.092 -7.378 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.707 -5.906 -7.299 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.726 -6.485 -8.510 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.971 -5.893 -8.465 1.00 0.00 C ATOM 272 OH TYR A 22 -4.482 -5.289 -9.591 1.00 0.00 O ATOM 0 H TYR A 22 -1.335 -9.887 -3.613 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.050 -9.023 -4.422 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.539 -7.129 -4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.300 -7.895 -5.070 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.770 -6.521 -5.261 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.243 -7.555 -7.417 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.682 -5.443 -7.268 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.152 -6.474 -9.425 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.838 -5.367 -10.325 1.00 0.00 H new ATOM 282 N GLN A 23 -3.973 -10.144 -6.646 1.00 0.00 N ATOM 283 CA GLN A 23 -3.998 -10.966 -7.849 1.00 0.00 C ATOM 284 C GLN A 23 -3.400 -12.343 -7.580 1.00 0.00 C ATOM 285 O GLN A 23 -2.632 -12.866 -8.388 1.00 0.00 O ATOM 286 CB GLN A 23 -3.231 -10.276 -8.979 1.00 0.00 C ATOM 287 CG GLN A 23 -3.753 -10.619 -10.366 1.00 0.00 C ATOM 288 CD GLN A 23 -3.961 -12.108 -10.559 1.00 0.00 C ATOM 289 OE1 GLN A 23 -4.901 -12.691 -10.018 1.00 0.00 O ATOM 290 NE2 GLN A 23 -3.082 -12.733 -11.334 1.00 0.00 N ATOM 0 H GLN A 23 -4.851 -9.665 -6.444 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.038 -11.094 -8.150 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.284 -9.197 -8.837 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.179 -10.555 -8.916 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.696 -10.099 -10.534 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.050 -10.254 -11.115 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.318 -12.211 -11.763 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.171 -13.735 -11.501 1.00 0.00 H new ATOM 299 N ASP A 24 -3.757 -12.925 -6.440 1.00 0.00 N ATOM 300 CA ASP A 24 -3.256 -14.242 -6.065 1.00 0.00 C ATOM 301 C ASP A 24 -1.732 -14.246 -6.003 1.00 0.00 C ATOM 302 O ASP A 24 -1.092 -15.251 -6.314 1.00 0.00 O ATOM 303 CB ASP A 24 -3.742 -15.298 -7.058 1.00 0.00 C ATOM 304 CG ASP A 24 -3.657 -16.704 -6.497 1.00 0.00 C ATOM 305 OD1 ASP A 24 -4.231 -16.945 -5.415 1.00 0.00 O ATOM 306 OD2 ASP A 24 -3.016 -17.562 -7.139 1.00 0.00 O ATOM 0 H ASP A 24 -4.391 -12.506 -5.760 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.642 -14.482 -5.074 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.774 -15.083 -7.336 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.147 -15.237 -7.969 1.00 0.00 H new ATOM 311 N GLN A 25 -1.157 -13.117 -5.602 1.00 0.00 N ATOM 312 CA GLN A 25 0.292 -12.992 -5.501 1.00 0.00 C ATOM 313 C GLN A 25 0.689 -12.282 -4.211 1.00 0.00 C ATOM 314 O GLN A 25 -0.045 -11.447 -3.682 1.00 0.00 O ATOM 315 CB GLN A 25 0.843 -12.229 -6.708 1.00 0.00 C ATOM 316 CG GLN A 25 0.715 -12.989 -8.018 1.00 0.00 C ATOM 317 CD GLN A 25 1.546 -14.256 -8.043 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.143 -14.640 -7.036 1.00 0.00 O ATOM 319 NE2 GLN A 25 1.590 -14.914 -9.195 1.00 0.00 N ATOM 0 H GLN A 25 -1.672 -12.276 -5.342 1.00 0.00 H new ATOM 0 HA GLN A 25 0.719 -13.995 -5.487 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.318 -11.278 -6.797 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.894 -11.998 -6.533 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.332 -13.243 -8.185 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.022 -12.342 -8.840 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.080 -14.560 -10.004 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.134 -15.774 -9.271 1.00 0.00 H new ATOM 328 N PRO A 26 1.878 -12.621 -3.691 1.00 0.00 N ATOM 329 CA PRO A 26 2.400 -12.027 -2.456 1.00 0.00 C ATOM 330 C PRO A 26 2.785 -10.562 -2.635 1.00 0.00 C ATOM 331 O PRO A 26 3.672 -10.236 -3.423 1.00 0.00 O ATOM 332 CB PRO A 26 3.639 -12.872 -2.152 1.00 0.00 C ATOM 333 CG PRO A 26 4.067 -13.407 -3.475 1.00 0.00 C ATOM 334 CD PRO A 26 2.805 -13.608 -4.268 1.00 0.00 C ATOM 0 HA PRO A 26 1.659 -12.030 -1.657 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.425 -12.271 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.407 -13.678 -1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.738 -12.711 -3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.609 -14.346 -3.360 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.967 -13.433 -5.332 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.424 -14.624 -4.166 1.00 0.00 H new ATOM 342 N TRP A 27 2.113 -9.685 -1.898 1.00 0.00 N ATOM 343 CA TRP A 27 2.386 -8.254 -1.975 1.00 0.00 C ATOM 344 C TRP A 27 2.473 -7.641 -0.582 1.00 0.00 C ATOM 345 O TRP A 27 2.011 -8.229 0.396 1.00 0.00 O ATOM 346 CB TRP A 27 1.299 -7.550 -2.789 1.00 0.00 C ATOM 347 CG TRP A 27 1.493 -7.672 -4.270 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.044 -8.680 -5.075 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.188 -6.755 -5.122 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.418 -8.444 -6.376 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.120 -7.269 -6.431 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.859 -5.548 -4.906 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.699 -6.618 -7.517 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.434 -4.904 -5.985 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.350 -5.439 -7.277 1.00 0.00 C ATOM 0 H TRP A 27 1.376 -9.939 -1.241 1.00 0.00 H new ATOM 0 HA TRP A 27 3.347 -8.119 -2.472 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.328 -7.966 -2.522 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.279 -6.494 -2.518 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.478 -9.536 -4.739 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.207 -9.046 -7.172 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.927 -5.126 -3.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.636 -7.029 -8.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.957 -3.972 -5.830 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.808 -4.910 -8.100 1.00 0.00 H new ATOM 366 N HIS A 28 3.069 -6.456 -0.499 1.00 0.00 N ATOM 367 CA HIS A 28 3.216 -5.762 0.776 1.00 0.00 C ATOM 368 C HIS A 28 2.325 -4.525 0.827 1.00 0.00 C ATOM 369 O HIS A 28 1.912 -4.002 -0.208 1.00 0.00 O ATOM 370 CB HIS A 28 4.675 -5.364 0.999 1.00 0.00 C ATOM 371 CG HIS A 28 5.580 -6.528 1.263 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.899 -6.386 1.637 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.348 -7.860 1.206 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.441 -7.580 1.798 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.520 -8.492 1.542 1.00 0.00 N ATOM 0 H HIS A 28 3.458 -5.956 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 28 2.908 -6.443 1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 28 5.035 -4.827 0.122 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.730 -4.673 1.841 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.382 -5.497 1.769 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.415 -8.337 0.945 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.462 -7.777 2.089 1.00 0.00 H new ATOM 383 N ALA A 29 2.033 -4.061 2.038 1.00 0.00 N ATOM 384 CA ALA A 29 1.193 -2.885 2.224 1.00 0.00 C ATOM 385 C ALA A 29 1.888 -1.627 1.713 1.00 0.00 C ATOM 386 O ALA A 29 1.234 -0.660 1.324 1.00 0.00 O ATOM 387 CB ALA A 29 0.822 -2.727 3.691 1.00 0.00 C ATOM 0 H ALA A 29 2.366 -4.482 2.905 1.00 0.00 H new ATOM 0 HA ALA A 29 0.281 -3.026 1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.194 -1.844 3.815 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.277 -3.610 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.729 -2.614 4.285 1.00 0.00 H new ATOM 393 N ASP A 30 3.216 -1.648 1.719 1.00 0.00 N ATOM 394 CA ASP A 30 4.000 -0.509 1.255 1.00 0.00 C ATOM 395 C ASP A 30 4.390 -0.677 -0.210 1.00 0.00 C ATOM 396 O ASP A 30 4.695 0.297 -0.898 1.00 0.00 O ATOM 397 CB ASP A 30 5.255 -0.344 2.114 1.00 0.00 C ATOM 398 CG ASP A 30 6.391 0.316 1.358 1.00 0.00 C ATOM 399 OD1 ASP A 30 6.430 1.563 1.315 1.00 0.00 O ATOM 400 OD2 ASP A 30 7.242 -0.415 0.808 1.00 0.00 O ATOM 0 H ASP A 30 3.772 -2.441 2.040 1.00 0.00 H new ATOM 0 HA ASP A 30 3.385 0.386 1.347 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.014 0.252 2.994 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.579 -1.322 2.470 1.00 0.00 H new ATOM 405 N CYS A 31 4.378 -1.920 -0.681 1.00 0.00 N ATOM 406 CA CYS A 31 4.731 -2.217 -2.064 1.00 0.00 C ATOM 407 C CYS A 31 3.500 -2.163 -2.963 1.00 0.00 C ATOM 408 O CYS A 31 3.600 -1.870 -4.155 1.00 0.00 O ATOM 409 CB CYS A 31 5.386 -3.596 -2.159 1.00 0.00 C ATOM 410 SG CYS A 31 6.951 -3.742 -1.238 1.00 0.00 S ATOM 0 H CYS A 31 4.128 -2.738 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 31 5.440 -1.461 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.687 -4.345 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.571 -3.827 -3.208 1.00 0.00 H new ATOM 0 HG CYS A 31 7.632 -4.750 -1.696 1.00 0.00 H new ATOM 415 N PHE A 32 2.338 -2.448 -2.384 1.00 0.00 N ATOM 416 CA PHE A 32 1.087 -2.432 -3.133 1.00 0.00 C ATOM 417 C PHE A 32 0.528 -1.016 -3.230 1.00 0.00 C ATOM 418 O PHE A 32 -0.685 -0.810 -3.186 1.00 0.00 O ATOM 419 CB PHE A 32 0.060 -3.354 -2.470 1.00 0.00 C ATOM 420 CG PHE A 32 -1.155 -3.603 -3.317 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.031 -4.127 -4.593 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.422 -3.314 -2.835 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.148 -4.358 -5.375 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.542 -3.544 -3.612 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.405 -4.066 -4.883 1.00 0.00 C ATOM 0 H PHE A 32 2.237 -2.693 -1.399 1.00 0.00 H new ATOM 0 HA PHE A 32 1.292 -2.792 -4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.535 -4.308 -2.240 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.251 -2.916 -1.522 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.050 -4.358 -4.982 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.535 -2.905 -1.842 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.038 -4.766 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.524 -3.315 -3.225 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.279 -4.246 -5.491 1.00 0.00 H new ATOM 435 N VAL A 33 1.422 -0.041 -3.360 1.00 0.00 N ATOM 436 CA VAL A 33 1.020 1.357 -3.463 1.00 0.00 C ATOM 437 C VAL A 33 1.139 1.858 -4.898 1.00 0.00 C ATOM 438 O VAL A 33 1.905 1.316 -5.696 1.00 0.00 O ATOM 439 CB VAL A 33 1.870 2.255 -2.545 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.806 1.762 -1.108 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.309 2.307 -3.036 1.00 0.00 C ATOM 0 H VAL A 33 2.430 -0.194 -3.397 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.022 1.411 -3.147 1.00 0.00 H new ATOM 0 HB VAL A 33 1.463 3.266 -2.575 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.413 2.409 -0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.772 1.781 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.187 0.742 -1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.896 2.946 -2.376 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.730 1.302 -3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.334 2.711 -4.048 1.00 0.00 H new ATOM 451 N CYS A 34 0.376 2.897 -5.221 1.00 0.00 N ATOM 452 CA CYS A 34 0.395 3.473 -6.560 1.00 0.00 C ATOM 453 C CYS A 34 1.802 3.929 -6.937 1.00 0.00 C ATOM 454 O CYS A 34 2.651 4.140 -6.071 1.00 0.00 O ATOM 455 CB CYS A 34 -0.575 4.654 -6.643 1.00 0.00 C ATOM 456 SG CYS A 34 0.020 6.164 -5.816 1.00 0.00 S ATOM 0 H CYS A 34 -0.263 3.357 -4.573 1.00 0.00 H new ATOM 0 HA CYS A 34 0.081 2.703 -7.264 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.768 4.879 -7.692 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.527 4.361 -6.200 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.771 7.155 -6.101 1.00 0.00 H new ATOM 461 N VAL A 35 2.041 4.078 -8.236 1.00 0.00 N ATOM 462 CA VAL A 35 3.344 4.509 -8.728 1.00 0.00 C ATOM 463 C VAL A 35 3.384 6.020 -8.928 1.00 0.00 C ATOM 464 O VAL A 35 4.011 6.518 -9.863 1.00 0.00 O ATOM 465 CB VAL A 35 3.699 3.817 -10.058 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.862 2.319 -9.854 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.638 4.108 -11.109 1.00 0.00 C ATOM 0 H VAL A 35 1.350 3.907 -8.966 1.00 0.00 H new ATOM 0 HA VAL A 35 4.077 4.226 -7.972 1.00 0.00 H new ATOM 0 HB VAL A 35 4.649 4.216 -10.413 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.113 1.848 -10.804 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.661 2.134 -9.136 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.930 1.900 -9.476 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.904 3.612 -12.042 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.673 3.738 -10.764 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.576 5.183 -11.275 1.00 0.00 H new ATOM 477 N THR A 36 2.710 6.746 -8.041 1.00 0.00 N ATOM 478 CA THR A 36 2.667 8.201 -8.119 1.00 0.00 C ATOM 479 C THR A 36 2.966 8.833 -6.765 1.00 0.00 C ATOM 480 O THR A 36 4.055 9.361 -6.541 1.00 0.00 O ATOM 481 CB THR A 36 1.295 8.697 -8.613 1.00 0.00 C ATOM 482 OG1 THR A 36 0.971 8.076 -9.862 1.00 0.00 O ATOM 483 CG2 THR A 36 1.293 10.209 -8.776 1.00 0.00 C ATOM 0 H THR A 36 2.187 6.350 -7.260 1.00 0.00 H new ATOM 0 HA THR A 36 3.433 8.502 -8.834 1.00 0.00 H new ATOM 0 HB THR A 36 0.546 8.427 -7.869 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.112 7.610 -9.783 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.314 10.536 -9.126 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.511 10.679 -7.817 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.053 10.498 -9.502 1.00 0.00 H new ATOM 491 N CYS A 37 1.992 8.776 -5.862 1.00 0.00 N ATOM 492 CA CYS A 37 2.150 9.343 -4.529 1.00 0.00 C ATOM 493 C CYS A 37 2.526 8.262 -3.519 1.00 0.00 C ATOM 494 O CYS A 37 2.832 8.557 -2.364 1.00 0.00 O ATOM 495 CB CYS A 37 0.859 10.038 -4.091 1.00 0.00 C ATOM 496 SG CYS A 37 -0.484 8.894 -3.636 1.00 0.00 S ATOM 0 H CYS A 37 1.084 8.342 -6.030 1.00 0.00 H new ATOM 0 HA CYS A 37 2.955 10.077 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.077 10.683 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.514 10.683 -4.899 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.365 7.793 -4.317 1.00 0.00 H new ATOM 501 N SER A 38 2.502 7.010 -3.965 1.00 0.00 N ATOM 502 CA SER A 38 2.838 5.885 -3.100 1.00 0.00 C ATOM 503 C SER A 38 1.775 5.692 -2.023 1.00 0.00 C ATOM 504 O SER A 38 2.085 5.626 -0.833 1.00 0.00 O ATOM 505 CB SER A 38 4.205 6.103 -2.451 1.00 0.00 C ATOM 506 OG SER A 38 5.185 6.429 -3.422 1.00 0.00 O ATOM 0 H SER A 38 2.254 6.749 -4.919 1.00 0.00 H new ATOM 0 HA SER A 38 2.876 4.985 -3.714 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.138 6.904 -1.715 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.505 5.202 -1.916 1.00 0.00 H new ATOM 0 HG SER A 38 6.050 6.565 -2.981 1.00 0.00 H new ATOM 512 N LYS A 39 0.520 5.603 -2.448 1.00 0.00 N ATOM 513 CA LYS A 39 -0.591 5.416 -1.522 1.00 0.00 C ATOM 514 C LYS A 39 -0.948 3.939 -1.391 1.00 0.00 C ATOM 515 O LYS A 39 -1.017 3.216 -2.384 1.00 0.00 O ATOM 516 CB LYS A 39 -1.813 6.208 -1.993 1.00 0.00 C ATOM 517 CG LYS A 39 -3.076 5.903 -1.205 1.00 0.00 C ATOM 518 CD LYS A 39 -4.222 6.814 -1.615 1.00 0.00 C ATOM 519 CE LYS A 39 -5.320 6.834 -0.563 1.00 0.00 C ATOM 520 NZ LYS A 39 -6.272 5.701 -0.734 1.00 0.00 N ATOM 0 H LYS A 39 0.246 5.657 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.282 5.784 -0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.596 7.274 -1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.991 5.993 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.362 4.863 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.879 6.021 -0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.847 7.825 -1.770 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.634 6.477 -2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.873 6.786 0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.863 7.777 -0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.005 5.750 0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.718 5.761 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.758 4.800 -0.652 1.00 0.00 H new ATOM 534 N LYS A 40 -1.177 3.498 -0.159 1.00 0.00 N ATOM 535 CA LYS A 40 -1.530 2.108 0.103 1.00 0.00 C ATOM 536 C LYS A 40 -2.854 1.748 -0.563 1.00 0.00 C ATOM 537 O LYS A 40 -3.916 2.216 -0.150 1.00 0.00 O ATOM 538 CB LYS A 40 -1.621 1.858 1.610 1.00 0.00 C ATOM 539 CG LYS A 40 -0.277 1.903 2.317 1.00 0.00 C ATOM 540 CD LYS A 40 -0.020 3.266 2.938 1.00 0.00 C ATOM 541 CE LYS A 40 -0.495 3.318 4.382 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.786 4.711 4.820 1.00 0.00 N ATOM 0 H LYS A 40 -1.124 4.084 0.674 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.748 1.476 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.281 2.603 2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.080 0.884 1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.247 1.137 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.517 1.670 1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.046 3.491 2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.531 4.034 2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.392 2.708 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.266 2.885 5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.107 4.704 5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.076 5.287 4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.531 5.116 4.217 1.00 0.00 H new ATOM 556 N LEU A 41 -2.785 0.913 -1.594 1.00 0.00 N ATOM 557 CA LEU A 41 -3.979 0.489 -2.317 1.00 0.00 C ATOM 558 C LEU A 41 -4.563 -0.780 -1.706 1.00 0.00 C ATOM 559 O LEU A 41 -5.415 -1.435 -2.307 1.00 0.00 O ATOM 560 CB LEU A 41 -3.650 0.255 -3.792 1.00 0.00 C ATOM 561 CG LEU A 41 -2.755 1.302 -4.455 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.238 0.794 -5.792 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.511 2.611 -4.637 1.00 0.00 C ATOM 0 H LEU A 41 -1.915 0.516 -1.948 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.722 1.283 -2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.168 -0.718 -3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.586 0.202 -4.348 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.900 1.485 -3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.603 1.553 -6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.660 -0.117 -5.636 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.080 0.581 -6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.859 3.345 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.385 2.442 -5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.832 2.984 -3.664 1.00 0.00 H new ATOM 575 N ALA A 42 -4.101 -1.121 -0.508 1.00 0.00 N ATOM 576 CA ALA A 42 -4.581 -2.309 0.187 1.00 0.00 C ATOM 577 C ALA A 42 -6.105 -2.372 0.180 1.00 0.00 C ATOM 578 O ALA A 42 -6.771 -1.583 0.850 1.00 0.00 O ATOM 579 CB ALA A 42 -4.056 -2.334 1.614 1.00 0.00 C ATOM 0 H ALA A 42 -3.394 -0.591 0.002 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.205 -3.185 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.422 -3.227 2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.966 -2.346 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.403 -1.447 2.145 1.00 0.00 H new ATOM 585 N GLY A 43 -6.651 -3.314 -0.583 1.00 0.00 N ATOM 586 CA GLY A 43 -8.092 -3.461 -0.663 1.00 0.00 C ATOM 587 C GLY A 43 -8.809 -2.126 -0.704 1.00 0.00 C ATOM 588 O GLY A 43 -9.858 -1.958 -0.083 1.00 0.00 O ATOM 0 H GLY A 43 -6.121 -3.978 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.347 -4.034 -1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.444 -4.033 0.195 1.00 0.00 H new ATOM 592 N GLN A 44 -8.242 -1.174 -1.438 1.00 0.00 N ATOM 593 CA GLN A 44 -8.833 0.154 -1.556 1.00 0.00 C ATOM 594 C GLN A 44 -9.148 0.483 -3.011 1.00 0.00 C ATOM 595 O GLN A 44 -8.800 -0.274 -3.918 1.00 0.00 O ATOM 596 CB GLN A 44 -7.891 1.209 -0.974 1.00 0.00 C ATOM 597 CG GLN A 44 -7.953 1.311 0.541 1.00 0.00 C ATOM 598 CD GLN A 44 -9.363 1.169 1.079 1.00 0.00 C ATOM 599 OE1 GLN A 44 -10.250 1.953 0.740 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.578 0.166 1.921 1.00 0.00 N ATOM 0 H GLN A 44 -7.374 -1.297 -1.960 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.766 0.160 -0.992 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.869 0.976 -1.272 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.135 2.180 -1.405 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.322 0.538 0.979 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.544 2.272 0.854 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.814 -0.460 2.175 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.508 0.021 2.315 1.00 0.00 H new ATOM 609 N ARG A 45 -9.808 1.616 -3.228 1.00 0.00 N ATOM 610 CA ARG A 45 -10.170 2.043 -4.573 1.00 0.00 C ATOM 611 C ARG A 45 -8.942 2.526 -5.340 1.00 0.00 C ATOM 612 O ARG A 45 -8.216 3.407 -4.878 1.00 0.00 O ATOM 613 CB ARG A 45 -11.217 3.157 -4.513 1.00 0.00 C ATOM 614 CG ARG A 45 -10.838 4.300 -3.585 1.00 0.00 C ATOM 615 CD ARG A 45 -11.768 5.490 -3.758 1.00 0.00 C ATOM 616 NE ARG A 45 -11.832 6.314 -2.554 1.00 0.00 N ATOM 617 CZ ARG A 45 -10.839 7.096 -2.145 1.00 0.00 C ATOM 618 NH1 ARG A 45 -9.712 7.160 -2.840 1.00 0.00 N ATOM 619 NH2 ARG A 45 -10.973 7.817 -1.039 1.00 0.00 N ATOM 0 H ARG A 45 -10.103 2.254 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.591 1.185 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.373 3.552 -5.517 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -12.167 2.734 -4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.873 3.957 -2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -9.811 4.607 -3.785 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -11.427 6.098 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.768 5.135 -4.008 1.00 0.00 H new ATOM 0 HE ARG A 45 -12.686 6.288 -1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.606 6.608 -3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.951 7.761 -2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.839 7.771 -0.502 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.210 8.417 -0.726 1.00 0.00 H new ATOM 633 N PHE A 46 -8.716 1.943 -6.512 1.00 0.00 N ATOM 634 CA PHE A 46 -7.575 2.313 -7.342 1.00 0.00 C ATOM 635 C PHE A 46 -7.857 2.023 -8.814 1.00 0.00 C ATOM 636 O PHE A 46 -8.770 1.267 -9.147 1.00 0.00 O ATOM 637 CB PHE A 46 -6.324 1.556 -6.892 1.00 0.00 C ATOM 638 CG PHE A 46 -6.409 0.073 -7.113 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.180 -0.468 -8.368 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.716 -0.781 -6.066 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.258 -1.833 -8.574 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.795 -2.146 -6.265 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.565 -2.673 -7.521 1.00 0.00 C ATOM 0 H PHE A 46 -9.307 1.213 -6.909 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.405 3.383 -7.227 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.460 1.946 -7.429 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.154 1.748 -5.833 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.938 0.184 -9.194 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.896 -0.374 -5.082 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.079 -2.242 -9.557 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.036 -2.800 -5.440 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.625 -3.740 -7.680 1.00 0.00 H new ATOM 653 N THR A 47 -7.065 2.631 -9.692 1.00 0.00 N ATOM 654 CA THR A 47 -7.229 2.441 -11.128 1.00 0.00 C ATOM 655 C THR A 47 -6.126 1.554 -11.695 1.00 0.00 C ATOM 656 O THR A 47 -4.961 1.678 -11.316 1.00 0.00 O ATOM 657 CB THR A 47 -7.226 3.787 -11.877 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.258 4.636 -11.362 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.434 3.576 -13.369 1.00 0.00 C ATOM 0 H THR A 47 -6.304 3.259 -9.434 1.00 0.00 H new ATOM 0 HA THR A 47 -8.194 1.955 -11.274 1.00 0.00 H new ATOM 0 HB THR A 47 -6.256 4.261 -11.725 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.163 5.534 -11.742 1.00 0.00 H new ATOM 0 HG21 THR A 47 -7.428 4.540 -13.877 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.631 2.953 -13.764 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.392 3.083 -13.537 1.00 0.00 H new ATOM 667 N ALA A 48 -6.499 0.661 -12.605 1.00 0.00 N ATOM 668 CA ALA A 48 -5.540 -0.244 -13.226 1.00 0.00 C ATOM 669 C ALA A 48 -5.240 0.176 -14.661 1.00 0.00 C ATOM 670 O ALA A 48 -6.101 0.090 -15.537 1.00 0.00 O ATOM 671 CB ALA A 48 -6.063 -1.672 -13.190 1.00 0.00 C ATOM 0 H ALA A 48 -7.459 0.545 -12.929 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.610 -0.195 -12.659 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.337 -2.337 -13.657 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.220 -1.976 -12.155 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.007 -1.727 -13.732 1.00 0.00 H new ATOM 677 N VAL A 49 -4.013 0.630 -14.896 1.00 0.00 N ATOM 678 CA VAL A 49 -3.599 1.063 -16.225 1.00 0.00 C ATOM 679 C VAL A 49 -2.492 0.169 -16.774 1.00 0.00 C ATOM 680 O VAL A 49 -1.452 -0.006 -16.141 1.00 0.00 O ATOM 681 CB VAL A 49 -3.106 2.522 -16.213 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.779 2.987 -17.623 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.145 3.429 -15.570 1.00 0.00 C ATOM 0 H VAL A 49 -3.288 0.707 -14.183 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.476 0.989 -16.869 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.193 2.575 -15.619 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.432 4.020 -17.594 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.998 2.354 -18.043 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.672 2.921 -18.244 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.781 4.456 -15.570 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.075 3.374 -16.135 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.324 3.107 -14.544 1.00 0.00 H new ATOM 693 N GLU A 50 -2.725 -0.394 -17.956 1.00 0.00 N ATOM 694 CA GLU A 50 -1.747 -1.270 -18.589 1.00 0.00 C ATOM 695 C GLU A 50 -0.328 -0.888 -18.180 1.00 0.00 C ATOM 696 O GLU A 50 0.499 -1.751 -17.886 1.00 0.00 O ATOM 697 CB GLU A 50 -1.885 -1.208 -20.112 1.00 0.00 C ATOM 698 CG GLU A 50 -1.552 0.153 -20.698 1.00 0.00 C ATOM 699 CD GLU A 50 -1.744 0.204 -22.202 1.00 0.00 C ATOM 700 OE1 GLU A 50 -0.860 -0.291 -22.931 1.00 0.00 O ATOM 701 OE2 GLU A 50 -2.781 0.739 -22.649 1.00 0.00 O ATOM 0 H GLU A 50 -3.581 -0.259 -18.493 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.940 -2.289 -18.255 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.230 -1.956 -20.558 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.906 -1.473 -20.387 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.181 0.910 -20.229 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.519 0.404 -20.459 1.00 0.00 H new ATOM 708 N ASP A 51 -0.053 0.412 -18.164 1.00 0.00 N ATOM 709 CA ASP A 51 1.266 0.911 -17.791 1.00 0.00 C ATOM 710 C ASP A 51 1.566 0.608 -16.326 1.00 0.00 C ATOM 711 O ASP A 51 2.411 -0.232 -16.018 1.00 0.00 O ATOM 712 CB ASP A 51 1.355 2.417 -18.043 1.00 0.00 C ATOM 713 CG ASP A 51 2.773 2.874 -18.322 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.709 2.300 -17.726 1.00 0.00 O ATOM 715 OD2 ASP A 51 2.948 3.805 -19.135 1.00 0.00 O ATOM 0 H ASP A 51 -0.726 1.139 -18.405 1.00 0.00 H new ATOM 0 HA ASP A 51 2.008 0.404 -18.408 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.719 2.679 -18.888 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.968 2.951 -17.175 1.00 0.00 H new ATOM 720 N GLN A 52 0.870 1.299 -15.430 1.00 0.00 N ATOM 721 CA GLN A 52 1.064 1.105 -13.998 1.00 0.00 C ATOM 722 C GLN A 52 -0.244 1.305 -13.239 1.00 0.00 C ATOM 723 O GLN A 52 -1.291 1.544 -13.840 1.00 0.00 O ATOM 724 CB GLN A 52 2.126 2.072 -13.470 1.00 0.00 C ATOM 725 CG GLN A 52 3.493 1.881 -14.108 1.00 0.00 C ATOM 726 CD GLN A 52 4.348 0.873 -13.364 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.340 1.232 -12.730 1.00 0.00 O ATOM 728 NE2 GLN A 52 3.966 -0.396 -13.438 1.00 0.00 N ATOM 0 H GLN A 52 0.167 1.998 -15.670 1.00 0.00 H new ATOM 0 HA GLN A 52 1.403 0.081 -13.839 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.793 3.095 -13.644 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.217 1.945 -12.391 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.366 1.553 -15.140 1.00 0.00 H new ATOM 0 HG3 GLN A 52 4.012 2.839 -14.140 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.137 -0.648 -13.975 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.502 -1.119 -12.958 1.00 0.00 H new ATOM 737 N TYR A 53 -0.176 1.204 -11.916 1.00 0.00 N ATOM 738 CA TYR A 53 -1.355 1.370 -11.075 1.00 0.00 C ATOM 739 C TYR A 53 -1.386 2.762 -10.450 1.00 0.00 C ATOM 740 O TYR A 53 -0.381 3.242 -9.926 1.00 0.00 O ATOM 741 CB TYR A 53 -1.379 0.305 -9.978 1.00 0.00 C ATOM 742 CG TYR A 53 -1.239 -1.107 -10.501 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.183 -1.644 -11.368 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.163 -1.903 -10.129 1.00 0.00 C ATOM 745 CE1 TYR A 53 -2.059 -2.933 -11.848 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.030 -3.193 -10.605 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.981 -3.704 -11.464 1.00 0.00 C ATOM 748 OH TYR A 53 -0.853 -4.989 -11.940 1.00 0.00 O ATOM 0 H TYR A 53 0.684 1.008 -11.403 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.238 1.254 -11.703 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.572 0.504 -9.273 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.314 0.387 -9.424 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.028 -1.043 -11.671 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.583 -1.506 -9.456 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.802 -3.336 -12.521 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.813 -3.798 -10.306 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.039 -5.394 -11.574 1.00 0.00 H new ATOM 758 N TYR A 54 -2.548 3.403 -10.508 1.00 0.00 N ATOM 759 CA TYR A 54 -2.711 4.740 -9.950 1.00 0.00 C ATOM 760 C TYR A 54 -3.942 4.808 -9.050 1.00 0.00 C ATOM 761 O TYR A 54 -5.043 4.432 -9.455 1.00 0.00 O ATOM 762 CB TYR A 54 -2.828 5.774 -11.071 1.00 0.00 C ATOM 763 CG TYR A 54 -1.605 5.847 -11.957 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.317 4.832 -12.862 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.738 6.930 -11.889 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.200 4.894 -13.673 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.381 7.001 -12.697 1.00 0.00 C ATOM 768 CZ TYR A 54 0.645 5.981 -13.587 1.00 0.00 C ATOM 769 OH TYR A 54 1.759 6.048 -14.392 1.00 0.00 O ATOM 0 H TYR A 54 -3.390 3.019 -10.936 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.830 4.965 -9.349 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.697 5.536 -11.684 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.007 6.755 -10.632 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.978 3.980 -12.932 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.942 7.730 -11.193 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.010 4.096 -14.370 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.045 7.850 -12.632 1.00 0.00 H new ATOM 0 HH TYR A 54 2.246 6.878 -14.208 1.00 0.00 H new ATOM 779 N CYS A 55 -3.747 5.290 -7.828 1.00 0.00 N ATOM 780 CA CYS A 55 -4.839 5.409 -6.869 1.00 0.00 C ATOM 781 C CYS A 55 -5.843 6.467 -7.316 1.00 0.00 C ATOM 782 O CYS A 55 -5.463 7.533 -7.802 1.00 0.00 O ATOM 783 CB CYS A 55 -4.292 5.761 -5.483 1.00 0.00 C ATOM 784 SG CYS A 55 -3.743 7.490 -5.318 1.00 0.00 S ATOM 0 H CYS A 55 -2.842 5.605 -7.478 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.350 4.448 -6.817 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.063 5.563 -4.739 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.454 5.102 -5.257 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.615 7.527 -4.674 1.00 0.00 H new ATOM 789 N VAL A 56 -7.126 6.166 -7.147 1.00 0.00 N ATOM 790 CA VAL A 56 -8.186 7.091 -7.532 1.00 0.00 C ATOM 791 C VAL A 56 -7.745 8.539 -7.347 1.00 0.00 C ATOM 792 O VAL A 56 -7.917 9.369 -8.239 1.00 0.00 O ATOM 793 CB VAL A 56 -9.467 6.848 -6.713 1.00 0.00 C ATOM 794 CG1 VAL A 56 -10.543 7.854 -7.094 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.963 5.424 -6.910 1.00 0.00 C ATOM 0 H VAL A 56 -7.457 5.289 -6.746 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.397 6.910 -8.586 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.234 6.984 -5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.441 7.667 -6.505 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -10.183 8.864 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -10.777 7.753 -8.154 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.869 5.270 -6.324 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.181 5.257 -7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -9.195 4.723 -6.583 1.00 0.00 H new ATOM 805 N ASP A 57 -7.174 8.834 -6.184 1.00 0.00 N ATOM 806 CA ASP A 57 -6.706 10.182 -5.883 1.00 0.00 C ATOM 807 C ASP A 57 -5.808 10.707 -6.998 1.00 0.00 C ATOM 808 O ASP A 57 -5.972 11.836 -7.462 1.00 0.00 O ATOM 809 CB ASP A 57 -5.950 10.196 -4.553 1.00 0.00 C ATOM 810 CG ASP A 57 -6.876 10.359 -3.363 1.00 0.00 C ATOM 811 OD1 ASP A 57 -8.016 10.829 -3.558 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.459 10.016 -2.237 1.00 0.00 O ATOM 0 H ASP A 57 -7.024 8.158 -5.435 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.576 10.834 -5.805 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.388 9.268 -4.448 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.224 11.009 -4.559 1.00 0.00 H new ATOM 817 N CYS A 58 -4.858 9.882 -7.424 1.00 0.00 N ATOM 818 CA CYS A 58 -3.932 10.264 -8.484 1.00 0.00 C ATOM 819 C CYS A 58 -4.611 10.200 -9.849 1.00 0.00 C ATOM 820 O CYS A 58 -4.496 11.123 -10.655 1.00 0.00 O ATOM 821 CB CYS A 58 -2.704 9.351 -8.470 1.00 0.00 C ATOM 822 SG CYS A 58 -1.595 9.619 -7.050 1.00 0.00 S ATOM 0 H CYS A 58 -4.709 8.944 -7.052 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.616 11.291 -8.303 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -3.036 8.313 -8.467 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.141 9.503 -9.391 1.00 0.00 H new ATOM 0 HG CYS A 58 -2.020 8.931 -6.032 1.00 0.00 H new ATOM 827 N TYR A 59 -5.320 9.104 -10.100 1.00 0.00 N ATOM 828 CA TYR A 59 -6.016 8.918 -11.367 1.00 0.00 C ATOM 829 C TYR A 59 -6.887 10.128 -11.693 1.00 0.00 C ATOM 830 O TYR A 59 -6.707 10.780 -12.721 1.00 0.00 O ATOM 831 CB TYR A 59 -6.876 7.654 -11.320 1.00 0.00 C ATOM 832 CG TYR A 59 -7.417 7.239 -12.669 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.561 6.877 -13.702 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.785 7.210 -12.912 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.050 6.498 -14.936 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.284 6.831 -14.144 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.413 6.476 -15.152 1.00 0.00 C ATOM 838 OH TYR A 59 -8.905 6.099 -16.381 1.00 0.00 O ATOM 0 H TYR A 59 -5.427 8.332 -9.442 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.267 8.810 -12.151 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.284 6.837 -10.909 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.710 7.818 -10.638 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.494 6.892 -13.536 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.470 7.488 -12.125 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.370 6.220 -15.728 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.350 6.813 -14.316 1.00 0.00 H new ATOM 0 HH TYR A 59 -9.884 6.136 -16.367 1.00 0.00 H new ATOM 848 N LYS A 60 -7.834 10.422 -10.808 1.00 0.00 N ATOM 849 CA LYS A 60 -8.733 11.554 -10.997 1.00 0.00 C ATOM 850 C LYS A 60 -7.958 12.805 -11.397 1.00 0.00 C ATOM 851 O LYS A 60 -8.353 13.525 -12.313 1.00 0.00 O ATOM 852 CB LYS A 60 -9.527 11.820 -9.716 1.00 0.00 C ATOM 853 CG LYS A 60 -10.821 12.581 -9.949 1.00 0.00 C ATOM 854 CD LYS A 60 -11.320 13.237 -8.673 1.00 0.00 C ATOM 855 CE LYS A 60 -12.708 13.831 -8.857 1.00 0.00 C ATOM 856 NZ LYS A 60 -13.319 14.227 -7.558 1.00 0.00 N ATOM 0 H LYS A 60 -7.998 9.891 -9.952 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.425 11.305 -11.801 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.756 10.868 -9.237 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.903 12.384 -9.023 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.664 13.342 -10.713 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.581 11.899 -10.330 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.342 12.501 -7.869 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.625 14.020 -8.370 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.647 14.702 -9.510 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -13.351 13.105 -9.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.264 14.627 -7.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -13.401 13.392 -6.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.719 14.939 -7.095 1.00 0.00 H new ATOM 870 N ASN A 61 -6.851 13.056 -10.704 1.00 0.00 N ATOM 871 CA ASN A 61 -6.020 14.220 -10.989 1.00 0.00 C ATOM 872 C ASN A 61 -5.443 14.145 -12.399 1.00 0.00 C ATOM 873 O ASN A 61 -5.596 15.073 -13.194 1.00 0.00 O ATOM 874 CB ASN A 61 -4.886 14.324 -9.967 1.00 0.00 C ATOM 875 CG ASN A 61 -3.744 15.194 -10.457 1.00 0.00 C ATOM 876 OD1 ASN A 61 -3.935 16.368 -10.773 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.549 14.619 -10.522 1.00 0.00 N ATOM 0 H ASN A 61 -6.510 12.470 -9.942 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.647 15.109 -10.919 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -5.277 14.733 -9.035 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.509 13.326 -9.744 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.743 15.154 -10.844 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.437 13.642 -10.250 1.00 0.00 H new ATOM 884 N PHE A 62 -4.780 13.034 -12.703 1.00 0.00 N ATOM 885 CA PHE A 62 -4.180 12.838 -14.018 1.00 0.00 C ATOM 886 C PHE A 62 -5.228 12.966 -15.119 1.00 0.00 C ATOM 887 O PHE A 62 -5.117 13.818 -16.001 1.00 0.00 O ATOM 888 CB PHE A 62 -3.508 11.465 -14.095 1.00 0.00 C ATOM 889 CG PHE A 62 -3.212 11.021 -15.499 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.169 11.588 -16.213 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.976 10.037 -16.104 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.893 11.182 -17.505 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.705 9.626 -17.396 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.663 10.200 -18.097 1.00 0.00 C ATOM 0 H PHE A 62 -4.645 12.256 -12.057 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.428 13.613 -14.166 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.578 11.492 -13.527 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.152 10.727 -13.617 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.564 12.356 -15.755 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.793 9.586 -15.560 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.077 11.632 -18.051 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.308 8.857 -17.856 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.450 9.882 -19.107 1.00 0.00 H new ATOM 904 N VAL A 63 -6.246 12.113 -15.061 1.00 0.00 N ATOM 905 CA VAL A 63 -7.315 12.130 -16.052 1.00 0.00 C ATOM 906 C VAL A 63 -7.979 13.501 -16.121 1.00 0.00 C ATOM 907 O VAL A 63 -8.306 13.990 -17.202 1.00 0.00 O ATOM 908 CB VAL A 63 -8.386 11.068 -15.741 1.00 0.00 C ATOM 909 CG1 VAL A 63 -9.044 11.351 -14.399 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.424 11.017 -16.852 1.00 0.00 C ATOM 0 H VAL A 63 -6.353 11.402 -14.338 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.857 11.902 -17.015 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.901 10.094 -15.683 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.798 10.591 -14.196 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.289 11.333 -13.613 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.517 12.333 -14.425 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.173 10.261 -16.616 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.907 11.990 -16.944 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.937 10.763 -17.794 1.00 0.00 H new