USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 357 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 26 SER OG : rot 91:sc= 1.57! USER MOD Set 1.2: A 49 THR OG1 : rot -125:sc= -2.37! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0219 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -53:sc= 0.52 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.1) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0899) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot -140:sc= -3.72! USER MOD Single : A 33 ASN : amide:sc= -0.67 K(o=-0.67,f=-7.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.0091) USER MOD Single : A 44 SER OG : rot -99:sc= 0.352 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 47 THR OG1 : rot 91:sc= 0.712 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-4.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 3.448 5.497 -10.555 1.00 0.00 N ATOM 30 CA SER A 5 2.922 4.342 -11.332 1.00 0.00 C ATOM 31 C SER A 5 1.916 3.570 -10.477 1.00 0.00 C ATOM 32 O SER A 5 2.229 2.543 -9.909 1.00 0.00 O ATOM 33 CB SER A 5 4.078 3.417 -11.719 1.00 0.00 C ATOM 34 OG SER A 5 3.887 2.956 -13.049 1.00 0.00 O ATOM 0 HA SER A 5 2.430 4.705 -12.235 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.026 3.949 -11.639 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.128 2.572 -11.033 1.00 0.00 H new ATOM 0 HG SER A 5 4.627 2.365 -13.300 1.00 0.00 H new ATOM 40 N VAL A 6 0.709 4.057 -10.378 1.00 0.00 N ATOM 41 CA VAL A 6 -0.313 3.350 -9.558 1.00 0.00 C ATOM 42 C VAL A 6 -1.706 3.606 -10.139 1.00 0.00 C ATOM 43 O VAL A 6 -2.275 4.665 -9.963 1.00 0.00 O ATOM 44 CB VAL A 6 -0.257 3.868 -8.120 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.260 5.398 -8.128 1.00 0.00 C ATOM 46 CG2 VAL A 6 -1.477 3.362 -7.346 1.00 0.00 C ATOM 0 H VAL A 6 0.388 4.913 -10.829 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.109 2.279 -9.569 1.00 0.00 H new ATOM 0 HB VAL A 6 0.653 3.508 -7.641 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.220 5.767 -7.103 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.608 5.761 -8.678 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.170 5.758 -8.608 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.437 3.731 -6.321 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.387 3.722 -7.826 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.477 2.272 -7.339 1.00 0.00 H new ATOM 56 N ASP A 7 -2.261 2.643 -10.823 1.00 0.00 N ATOM 57 CA ASP A 7 -3.618 2.830 -11.408 1.00 0.00 C ATOM 58 C ASP A 7 -4.629 2.017 -10.597 1.00 0.00 C ATOM 59 O ASP A 7 -4.987 0.914 -10.959 1.00 0.00 O ATOM 60 CB ASP A 7 -3.622 2.346 -12.858 1.00 0.00 C ATOM 61 CG ASP A 7 -2.702 3.234 -13.697 1.00 0.00 C ATOM 62 OD1 ASP A 7 -1.644 3.589 -13.204 1.00 0.00 O ATOM 63 OD2 ASP A 7 -3.071 3.543 -14.817 1.00 0.00 O ATOM 0 H ASP A 7 -1.833 1.735 -11.002 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.887 3.886 -11.380 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.288 1.310 -12.907 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.635 2.374 -13.259 1.00 0.00 H new ATOM 68 N CYS A 8 -5.086 2.552 -9.498 1.00 0.00 N ATOM 69 CA CYS A 8 -6.068 1.808 -8.659 1.00 0.00 C ATOM 70 C CYS A 8 -7.096 2.785 -8.084 1.00 0.00 C ATOM 71 O CYS A 8 -7.398 2.762 -6.906 1.00 0.00 O ATOM 72 CB CYS A 8 -5.330 1.111 -7.515 1.00 0.00 C ATOM 73 SG CYS A 8 -3.889 0.240 -8.176 1.00 0.00 S ATOM 0 H CYS A 8 -4.822 3.472 -9.145 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.580 1.065 -9.270 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.017 1.842 -6.770 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.995 0.409 -7.012 1.00 0.00 H new ATOM 78 N SER A 9 -7.652 3.637 -8.909 1.00 0.00 N ATOM 79 CA SER A 9 -8.670 4.611 -8.409 1.00 0.00 C ATOM 80 C SER A 9 -10.033 3.925 -8.273 1.00 0.00 C ATOM 81 O SER A 9 -11.062 4.567 -8.209 1.00 0.00 O ATOM 82 CB SER A 9 -8.781 5.781 -9.386 1.00 0.00 C ATOM 83 OG SER A 9 -7.580 5.880 -10.141 1.00 0.00 O ATOM 0 H SER A 9 -7.445 3.700 -9.906 1.00 0.00 H new ATOM 0 HA SER A 9 -8.359 4.980 -7.431 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.631 5.634 -10.052 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.959 6.708 -8.842 1.00 0.00 H new ATOM 0 HG SER A 9 -7.650 6.629 -10.770 1.00 0.00 H new ATOM 89 N GLU A 10 -10.039 2.626 -8.217 1.00 0.00 N ATOM 90 CA GLU A 10 -11.308 1.872 -8.072 1.00 0.00 C ATOM 91 C GLU A 10 -10.960 0.470 -7.581 1.00 0.00 C ATOM 92 O GLU A 10 -11.608 -0.500 -7.918 1.00 0.00 O ATOM 93 CB GLU A 10 -12.016 1.786 -9.426 1.00 0.00 C ATOM 94 CG GLU A 10 -11.052 1.224 -10.473 1.00 0.00 C ATOM 95 CD GLU A 10 -10.910 2.219 -11.625 1.00 0.00 C ATOM 96 OE1 GLU A 10 -11.905 2.486 -12.278 1.00 0.00 O ATOM 97 OE2 GLU A 10 -9.808 2.699 -11.834 1.00 0.00 O ATOM 0 H GLU A 10 -9.202 2.045 -8.267 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.972 2.371 -7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.896 1.148 -9.348 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.364 2.773 -9.730 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.078 1.034 -10.021 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.422 0.269 -10.847 1.00 0.00 H new ATOM 104 N TYR A 11 -9.918 0.361 -6.794 1.00 0.00 N ATOM 105 CA TYR A 11 -9.498 -0.976 -6.287 1.00 0.00 C ATOM 106 C TYR A 11 -9.506 -0.998 -4.752 1.00 0.00 C ATOM 107 O TYR A 11 -8.464 -1.087 -4.136 1.00 0.00 O ATOM 108 CB TYR A 11 -8.078 -1.262 -6.780 1.00 0.00 C ATOM 109 CG TYR A 11 -7.954 -2.710 -7.180 1.00 0.00 C ATOM 110 CD1 TYR A 11 -8.081 -3.718 -6.218 1.00 0.00 C ATOM 111 CD2 TYR A 11 -7.707 -3.045 -8.516 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.961 -5.060 -6.591 1.00 0.00 C ATOM 113 CE2 TYR A 11 -7.587 -4.387 -8.892 1.00 0.00 C ATOM 114 CZ TYR A 11 -7.713 -5.396 -7.929 1.00 0.00 C ATOM 115 OH TYR A 11 -7.594 -6.721 -8.298 1.00 0.00 O ATOM 0 H TYR A 11 -9.342 1.143 -6.482 1.00 0.00 H new ATOM 0 HA TYR A 11 -10.194 -1.731 -6.653 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.843 -0.620 -7.629 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -7.358 -1.030 -5.995 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.272 -3.459 -5.187 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.609 -2.266 -9.258 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.059 -5.838 -5.848 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.397 -4.645 -9.924 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.424 -6.778 -9.261 1.00 0.00 H new ATOM 125 N PRO A 12 -10.681 -0.933 -4.179 1.00 0.00 N ATOM 126 CA PRO A 12 -10.847 -0.962 -2.714 1.00 0.00 C ATOM 127 C PRO A 12 -10.718 -2.403 -2.207 1.00 0.00 C ATOM 128 O PRO A 12 -11.632 -3.194 -2.328 1.00 0.00 O ATOM 129 CB PRO A 12 -12.270 -0.442 -2.503 1.00 0.00 C ATOM 130 CG PRO A 12 -13.022 -0.689 -3.832 1.00 0.00 C ATOM 131 CD PRO A 12 -11.948 -0.819 -4.928 1.00 0.00 C ATOM 0 HA PRO A 12 -10.101 -0.372 -2.181 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.756 -0.963 -1.678 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.263 0.618 -2.251 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.626 -1.594 -3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.702 0.134 -4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.121 -1.694 -5.554 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.944 0.049 -5.588 1.00 0.00 H new ATOM 139 N LYS A 13 -9.592 -2.753 -1.647 1.00 0.00 N ATOM 140 CA LYS A 13 -9.423 -4.146 -1.149 1.00 0.00 C ATOM 141 C LYS A 13 -8.173 -4.235 -0.272 1.00 0.00 C ATOM 142 O LYS A 13 -7.071 -4.404 -0.758 1.00 0.00 O ATOM 143 CB LYS A 13 -9.281 -5.096 -2.339 1.00 0.00 C ATOM 144 CG LYS A 13 -10.539 -5.955 -2.455 1.00 0.00 C ATOM 145 CD LYS A 13 -10.796 -6.287 -3.925 1.00 0.00 C ATOM 146 CE LYS A 13 -10.574 -7.783 -4.159 1.00 0.00 C ATOM 147 NZ LYS A 13 -9.476 -7.972 -5.147 1.00 0.00 N ATOM 0 H LYS A 13 -8.788 -2.139 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.295 -4.426 -0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.130 -4.527 -3.256 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.404 -5.731 -2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.420 -6.873 -1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.394 -5.425 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.815 -6.013 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.129 -5.706 -4.562 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.322 -8.276 -3.220 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.491 -8.245 -4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.324 -8.988 -5.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.734 -7.515 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.602 -7.545 -4.780 1.00 0.00 H new ATOM 161 N CYS A 14 -8.334 -4.130 1.017 1.00 0.00 N ATOM 162 CA CYS A 14 -7.157 -4.215 1.924 1.00 0.00 C ATOM 163 C CYS A 14 -7.061 -5.632 2.493 1.00 0.00 C ATOM 164 O CYS A 14 -6.462 -5.860 3.524 1.00 0.00 O ATOM 165 CB CYS A 14 -7.316 -3.212 3.069 1.00 0.00 C ATOM 166 SG CYS A 14 -6.829 -1.564 2.499 1.00 0.00 S ATOM 0 H CYS A 14 -9.231 -3.989 1.482 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.250 -3.982 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.350 -3.198 3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.701 -3.512 3.917 1.00 0.00 H new ATOM 171 N ALA A 15 -7.649 -6.583 1.823 1.00 0.00 N ATOM 172 CA ALA A 15 -7.597 -7.986 2.313 1.00 0.00 C ATOM 173 C ALA A 15 -6.868 -8.850 1.285 1.00 0.00 C ATOM 174 O ALA A 15 -7.437 -9.755 0.706 1.00 0.00 O ATOM 175 CB ALA A 15 -9.019 -8.515 2.507 1.00 0.00 C ATOM 0 H ALA A 15 -8.165 -6.447 0.954 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.067 -8.021 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.979 -9.543 2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.541 -7.896 3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.552 -8.483 1.557 1.00 0.00 H new ATOM 181 N CYS A 16 -5.615 -8.574 1.046 1.00 0.00 N ATOM 182 CA CYS A 16 -4.853 -9.373 0.049 1.00 0.00 C ATOM 183 C CYS A 16 -3.780 -10.195 0.760 1.00 0.00 C ATOM 184 O CYS A 16 -3.310 -9.840 1.822 1.00 0.00 O ATOM 185 CB CYS A 16 -4.187 -8.434 -0.957 1.00 0.00 C ATOM 186 SG CYS A 16 -5.296 -7.051 -1.322 1.00 0.00 S ATOM 0 H CYS A 16 -5.087 -7.828 1.499 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.537 -10.043 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.245 -8.062 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.950 -8.975 -1.873 1.00 0.00 H new ATOM 191 N THR A 17 -3.389 -11.293 0.177 1.00 0.00 N ATOM 192 CA THR A 17 -2.345 -12.144 0.811 1.00 0.00 C ATOM 193 C THR A 17 -1.733 -13.064 -0.247 1.00 0.00 C ATOM 194 O THR A 17 -1.276 -14.150 0.048 1.00 0.00 O ATOM 195 CB THR A 17 -2.974 -12.988 1.924 1.00 0.00 C ATOM 196 OG1 THR A 17 -1.949 -13.644 2.657 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.910 -14.030 1.313 1.00 0.00 C ATOM 0 H THR A 17 -3.748 -11.638 -0.713 1.00 0.00 H new ATOM 0 HA THR A 17 -1.568 -11.510 1.238 1.00 0.00 H new ATOM 0 HB THR A 17 -3.542 -12.340 2.591 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.370 -14.138 2.039 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.356 -14.629 2.107 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.698 -13.527 0.752 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.345 -14.678 0.643 1.00 0.00 H new ATOM 205 N MET A 18 -1.725 -12.638 -1.481 1.00 0.00 N ATOM 206 CA MET A 18 -1.148 -13.489 -2.559 1.00 0.00 C ATOM 207 C MET A 18 0.344 -13.191 -2.704 1.00 0.00 C ATOM 208 O MET A 18 1.184 -13.919 -2.216 1.00 0.00 O ATOM 209 CB MET A 18 -1.859 -13.185 -3.880 1.00 0.00 C ATOM 210 CG MET A 18 -2.523 -14.458 -4.413 1.00 0.00 C ATOM 211 SD MET A 18 -3.713 -14.023 -5.707 1.00 0.00 S ATOM 212 CE MET A 18 -3.514 -15.515 -6.712 1.00 0.00 C ATOM 0 H MET A 18 -2.093 -11.738 -1.789 1.00 0.00 H new ATOM 0 HA MET A 18 -1.283 -14.540 -2.304 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.608 -12.408 -3.730 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.145 -12.803 -4.609 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.768 -15.135 -4.812 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.027 -14.984 -3.603 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.169 -15.458 -7.581 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.478 -15.596 -7.043 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.775 -16.391 -6.118 1.00 0.00 H new ATOM 222 N GLU A 19 0.680 -12.128 -3.377 1.00 0.00 N ATOM 223 CA GLU A 19 2.120 -11.785 -3.561 1.00 0.00 C ATOM 224 C GLU A 19 2.644 -11.064 -2.316 1.00 0.00 C ATOM 225 O GLU A 19 2.079 -10.085 -1.871 1.00 0.00 O ATOM 226 CB GLU A 19 2.273 -10.870 -4.780 1.00 0.00 C ATOM 227 CG GLU A 19 3.678 -10.263 -4.796 1.00 0.00 C ATOM 228 CD GLU A 19 3.865 -9.446 -6.075 1.00 0.00 C ATOM 229 OE1 GLU A 19 3.378 -8.328 -6.118 1.00 0.00 O ATOM 230 OE2 GLU A 19 4.491 -9.952 -6.991 1.00 0.00 O ATOM 0 H GLU A 19 0.021 -11.480 -3.809 1.00 0.00 H new ATOM 0 HA GLU A 19 2.691 -12.700 -3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.100 -11.436 -5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.525 -10.078 -4.749 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.822 -9.628 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.428 -11.053 -4.743 1.00 0.00 H new ATOM 237 N TYR A 20 3.725 -11.533 -1.754 1.00 0.00 N ATOM 238 CA TYR A 20 4.282 -10.862 -0.547 1.00 0.00 C ATOM 239 C TYR A 20 5.482 -10.010 -0.950 1.00 0.00 C ATOM 240 O TYR A 20 6.504 -10.513 -1.369 1.00 0.00 O ATOM 241 CB TYR A 20 4.733 -11.901 0.475 1.00 0.00 C ATOM 242 CG TYR A 20 4.669 -11.302 1.860 1.00 0.00 C ATOM 243 CD1 TYR A 20 5.734 -10.528 2.337 1.00 0.00 C ATOM 244 CD2 TYR A 20 3.546 -11.520 2.667 1.00 0.00 C ATOM 245 CE1 TYR A 20 5.676 -9.971 3.622 1.00 0.00 C ATOM 246 CE2 TYR A 20 3.488 -10.964 3.951 1.00 0.00 C ATOM 247 CZ TYR A 20 4.553 -10.190 4.428 1.00 0.00 C ATOM 248 OH TYR A 20 4.494 -9.643 5.693 1.00 0.00 O ATOM 0 H TYR A 20 4.244 -12.349 -2.078 1.00 0.00 H new ATOM 0 HA TYR A 20 3.508 -10.235 -0.104 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.096 -12.783 0.419 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.749 -12.227 0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.600 -10.360 1.715 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.724 -12.117 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.497 -9.373 3.990 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.622 -11.132 4.574 1.00 0.00 H new ATOM 0 HH TYR A 20 3.646 -9.891 6.117 1.00 0.00 H new ATOM 258 N ARG A 21 5.358 -8.725 -0.821 1.00 0.00 N ATOM 259 CA ARG A 21 6.477 -7.817 -1.188 1.00 0.00 C ATOM 260 C ARG A 21 6.463 -6.614 -0.238 1.00 0.00 C ATOM 261 O ARG A 21 5.495 -5.879 -0.196 1.00 0.00 O ATOM 262 CB ARG A 21 6.281 -7.336 -2.627 1.00 0.00 C ATOM 263 CG ARG A 21 7.636 -6.970 -3.238 1.00 0.00 C ATOM 264 CD ARG A 21 8.570 -8.183 -3.193 1.00 0.00 C ATOM 265 NE ARG A 21 7.823 -9.407 -3.598 1.00 0.00 N ATOM 266 CZ ARG A 21 8.329 -10.220 -4.485 1.00 0.00 C ATOM 267 NH1 ARG A 21 9.550 -10.661 -4.347 1.00 0.00 N ATOM 268 NH2 ARG A 21 7.614 -10.590 -5.513 1.00 0.00 N ATOM 0 H ARG A 21 4.521 -8.257 -0.473 1.00 0.00 H new ATOM 0 HA ARG A 21 7.430 -8.340 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.803 -8.116 -3.219 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.618 -6.471 -2.644 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.503 -6.640 -4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.079 -6.138 -2.691 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.418 -8.026 -3.859 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.973 -8.307 -2.188 1.00 0.00 H new ATOM 0 HE ARG A 21 6.914 -9.610 -3.181 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.110 -10.370 -3.545 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.944 -11.296 -5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.661 -10.244 -5.622 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.009 -11.225 -6.207 1.00 0.00 H new ATOM 282 N PRO A 22 7.527 -6.448 0.507 1.00 0.00 N ATOM 283 CA PRO A 22 7.649 -5.342 1.473 1.00 0.00 C ATOM 284 C PRO A 22 7.992 -4.035 0.754 1.00 0.00 C ATOM 285 O PRO A 22 8.901 -3.975 -0.049 1.00 0.00 O ATOM 286 CB PRO A 22 8.798 -5.783 2.381 1.00 0.00 C ATOM 287 CG PRO A 22 9.630 -6.801 1.567 1.00 0.00 C ATOM 288 CD PRO A 22 8.705 -7.339 0.458 1.00 0.00 C ATOM 0 HA PRO A 22 6.727 -5.151 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.409 -4.930 2.677 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.418 -6.236 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.513 -6.326 1.139 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.982 -7.612 2.205 1.00 0.00 H new ATOM 0 HD2 PRO A 22 9.190 -7.305 -0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.427 -8.377 0.639 1.00 0.00 H new ATOM 296 N LEU A 23 7.266 -2.991 1.035 1.00 0.00 N ATOM 297 CA LEU A 23 7.547 -1.687 0.367 1.00 0.00 C ATOM 298 C LEU A 23 7.548 -0.561 1.403 1.00 0.00 C ATOM 299 O LEU A 23 6.790 -0.568 2.348 1.00 0.00 O ATOM 300 CB LEU A 23 6.458 -1.401 -0.671 1.00 0.00 C ATOM 301 CG LEU A 23 6.046 -2.703 -1.361 1.00 0.00 C ATOM 302 CD1 LEU A 23 5.040 -2.395 -2.469 1.00 0.00 C ATOM 303 CD2 LEU A 23 7.280 -3.377 -1.966 1.00 0.00 C ATOM 0 H LEU A 23 6.490 -2.982 1.697 1.00 0.00 H new ATOM 0 HA LEU A 23 8.522 -1.740 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.594 -0.945 -0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.824 -0.688 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 23 5.591 -3.371 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.746 -3.322 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.160 -1.917 -2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.496 -1.726 -3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.984 -4.304 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.738 -2.710 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.998 -3.598 -1.176 1.00 0.00 H new ATOM 315 N CYS A 24 8.367 0.429 1.216 1.00 0.00 N ATOM 316 CA CYS A 24 8.375 1.561 2.179 1.00 0.00 C ATOM 317 C CYS A 24 7.331 2.562 1.696 1.00 0.00 C ATOM 318 O CYS A 24 7.567 3.328 0.787 1.00 0.00 O ATOM 319 CB CYS A 24 9.759 2.209 2.203 1.00 0.00 C ATOM 320 SG CYS A 24 10.013 3.021 3.799 1.00 0.00 S ATOM 0 H CYS A 24 9.028 0.505 0.443 1.00 0.00 H new ATOM 0 HA CYS A 24 8.146 1.222 3.189 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.529 1.455 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.847 2.935 1.395 1.00 0.00 H new ATOM 325 N GLY A 25 6.159 2.530 2.266 1.00 0.00 N ATOM 326 CA GLY A 25 5.084 3.444 1.801 1.00 0.00 C ATOM 327 C GLY A 25 5.197 4.810 2.467 1.00 0.00 C ATOM 328 O GLY A 25 5.626 4.931 3.604 1.00 0.00 O ATOM 0 H GLY A 25 5.901 1.910 3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.143 3.558 0.719 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.110 3.007 2.023 1.00 0.00 H new ATOM 332 N SER A 26 4.779 5.836 1.761 1.00 0.00 N ATOM 333 CA SER A 26 4.817 7.221 2.315 1.00 0.00 C ATOM 334 C SER A 26 4.047 7.286 3.637 1.00 0.00 C ATOM 335 O SER A 26 4.067 8.288 4.323 1.00 0.00 O ATOM 336 CB SER A 26 4.172 8.181 1.317 1.00 0.00 C ATOM 337 OG SER A 26 5.185 8.825 0.559 1.00 0.00 O ATOM 0 H SER A 26 4.409 5.767 0.813 1.00 0.00 H new ATOM 0 HA SER A 26 5.855 7.502 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.498 7.636 0.655 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.571 8.922 1.845 1.00 0.00 H new ATOM 0 HG SER A 26 5.365 8.307 -0.253 1.00 0.00 H new ATOM 343 N ASP A 27 3.366 6.233 4.007 1.00 0.00 N ATOM 344 CA ASP A 27 2.604 6.253 5.282 1.00 0.00 C ATOM 345 C ASP A 27 3.579 6.078 6.454 1.00 0.00 C ATOM 346 O ASP A 27 3.175 5.984 7.596 1.00 0.00 O ATOM 347 CB ASP A 27 1.587 5.102 5.279 1.00 0.00 C ATOM 348 CG ASP A 27 2.291 3.784 5.607 1.00 0.00 C ATOM 349 OD1 ASP A 27 2.830 3.179 4.695 1.00 0.00 O ATOM 350 OD2 ASP A 27 2.276 3.403 6.765 1.00 0.00 O ATOM 0 H ASP A 27 3.307 5.362 3.479 1.00 0.00 H new ATOM 0 HA ASP A 27 2.078 7.202 5.386 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.802 5.297 6.010 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.105 5.034 4.304 1.00 0.00 H new ATOM 355 N ASN A 28 4.859 6.040 6.178 1.00 0.00 N ATOM 356 CA ASN A 28 5.853 5.882 7.272 1.00 0.00 C ATOM 357 C ASN A 28 5.879 4.427 7.733 1.00 0.00 C ATOM 358 O ASN A 28 6.178 4.141 8.876 1.00 0.00 O ATOM 359 CB ASN A 28 5.458 6.776 8.450 1.00 0.00 C ATOM 360 CG ASN A 28 6.706 7.450 9.023 1.00 0.00 C ATOM 361 OD1 ASN A 28 7.660 6.787 9.372 1.00 0.00 O ATOM 362 ND2 ASN A 28 6.738 8.750 9.135 1.00 0.00 N ATOM 0 H ASN A 28 5.254 6.112 5.240 1.00 0.00 H new ATOM 0 HA ASN A 28 6.840 6.167 6.908 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.742 7.530 8.123 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.966 6.183 9.221 1.00 0.00 H new ATOM 0 HD21 ASN A 28 7.565 9.209 9.516 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.936 9.307 8.841 1.00 0.00 H new ATOM 369 N LYS A 29 5.569 3.495 6.868 1.00 0.00 N ATOM 370 CA LYS A 29 5.586 2.067 7.310 1.00 0.00 C ATOM 371 C LYS A 29 5.913 1.147 6.143 1.00 0.00 C ATOM 372 O LYS A 29 6.063 1.573 5.020 1.00 0.00 O ATOM 373 CB LYS A 29 4.216 1.671 7.871 1.00 0.00 C ATOM 374 CG LYS A 29 3.834 2.587 9.037 1.00 0.00 C ATOM 375 CD LYS A 29 4.733 2.284 10.239 1.00 0.00 C ATOM 376 CE LYS A 29 4.711 3.468 11.209 1.00 0.00 C ATOM 377 NZ LYS A 29 3.330 3.655 11.731 1.00 0.00 N ATOM 0 H LYS A 29 5.310 3.655 5.894 1.00 0.00 H new ATOM 0 HA LYS A 29 6.350 1.965 8.081 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.462 1.736 7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.239 0.634 8.207 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.941 3.631 8.743 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.788 2.436 9.304 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.390 1.381 10.744 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.753 2.094 9.904 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.402 3.290 12.033 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.046 4.373 10.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.344 4.342 12.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.716 4.008 10.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.964 2.745 12.078 1.00 0.00 H new ATOM 391 N THR A 30 6.004 -0.125 6.414 1.00 0.00 N ATOM 392 CA THR A 30 6.297 -1.101 5.332 1.00 0.00 C ATOM 393 C THR A 30 4.964 -1.572 4.738 1.00 0.00 C ATOM 394 O THR A 30 3.923 -1.448 5.351 1.00 0.00 O ATOM 395 CB THR A 30 7.082 -2.284 5.910 1.00 0.00 C ATOM 396 OG1 THR A 30 8.411 -1.865 6.210 1.00 0.00 O ATOM 397 CG2 THR A 30 7.130 -3.426 4.894 1.00 0.00 C ATOM 0 H THR A 30 5.887 -0.531 7.343 1.00 0.00 H new ATOM 0 HA THR A 30 6.901 -0.641 4.550 1.00 0.00 H new ATOM 0 HB THR A 30 6.589 -2.632 6.817 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.916 -2.619 6.581 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.690 -4.262 5.313 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.115 -3.749 4.661 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.619 -3.082 3.983 1.00 0.00 H new ATOM 405 N TYR A 31 4.981 -2.090 3.544 1.00 0.00 N ATOM 406 CA TYR A 31 3.710 -2.541 2.904 1.00 0.00 C ATOM 407 C TYR A 31 3.727 -4.058 2.724 1.00 0.00 C ATOM 408 O TYR A 31 4.771 -4.667 2.595 1.00 0.00 O ATOM 409 CB TYR A 31 3.581 -1.881 1.530 1.00 0.00 C ATOM 410 CG TYR A 31 2.598 -0.733 1.590 1.00 0.00 C ATOM 411 CD1 TYR A 31 1.245 -0.976 1.859 1.00 0.00 C ATOM 412 CD2 TYR A 31 3.041 0.576 1.365 1.00 0.00 C ATOM 413 CE1 TYR A 31 0.337 0.092 1.906 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.135 1.642 1.412 1.00 0.00 C ATOM 415 CZ TYR A 31 0.783 1.401 1.681 1.00 0.00 C ATOM 416 OH TYR A 31 -0.111 2.454 1.729 1.00 0.00 O ATOM 0 H TYR A 31 5.821 -2.222 2.980 1.00 0.00 H new ATOM 0 HA TYR A 31 2.869 -2.261 3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.555 -1.518 1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.249 -2.615 0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.901 -1.985 2.030 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.084 0.764 1.155 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.706 -0.095 2.116 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.480 2.651 1.241 1.00 0.00 H new ATOM 0 HH TYR A 31 0.097 3.092 1.015 1.00 0.00 H new ATOM 426 N GLY A 32 2.572 -4.669 2.704 1.00 0.00 N ATOM 427 CA GLY A 32 2.507 -6.146 2.520 1.00 0.00 C ATOM 428 C GLY A 32 2.554 -6.476 1.028 1.00 0.00 C ATOM 429 O GLY A 32 2.987 -7.538 0.633 1.00 0.00 O ATOM 0 H GLY A 32 1.669 -4.206 2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.340 -6.624 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.591 -6.538 2.962 1.00 0.00 H new ATOM 433 N ASN A 33 2.114 -5.571 0.192 1.00 0.00 N ATOM 434 CA ASN A 33 2.143 -5.837 -1.274 1.00 0.00 C ATOM 435 C ASN A 33 1.436 -4.703 -2.019 1.00 0.00 C ATOM 436 O ASN A 33 0.777 -3.868 -1.431 1.00 0.00 O ATOM 437 CB ASN A 33 1.446 -7.166 -1.578 1.00 0.00 C ATOM 438 CG ASN A 33 0.160 -7.278 -0.759 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.701 -6.427 -0.842 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.010 -8.306 0.028 1.00 0.00 N ATOM 0 H ASN A 33 1.737 -4.662 0.462 1.00 0.00 H new ATOM 0 HA ASN A 33 3.180 -5.894 -1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.217 -7.232 -2.642 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.111 -7.997 -1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.867 -8.394 0.574 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.714 -9.021 0.097 1.00 0.00 H new ATOM 447 N LYS A 34 1.583 -4.667 -3.312 1.00 0.00 N ATOM 448 CA LYS A 34 0.940 -3.595 -4.118 1.00 0.00 C ATOM 449 C LYS A 34 -0.580 -3.662 -3.959 1.00 0.00 C ATOM 450 O LYS A 34 -1.281 -2.721 -4.270 1.00 0.00 O ATOM 451 CB LYS A 34 1.302 -3.788 -5.592 1.00 0.00 C ATOM 452 CG LYS A 34 1.637 -2.434 -6.218 1.00 0.00 C ATOM 453 CD LYS A 34 1.757 -2.594 -7.733 1.00 0.00 C ATOM 454 CE LYS A 34 2.978 -1.821 -8.234 1.00 0.00 C ATOM 455 NZ LYS A 34 2.611 -0.393 -8.450 1.00 0.00 N ATOM 0 H LYS A 34 2.127 -5.341 -3.850 1.00 0.00 H new ATOM 0 HA LYS A 34 1.294 -2.624 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.153 -4.463 -5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.470 -4.250 -6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.861 -1.707 -5.978 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.571 -2.051 -5.806 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.850 -3.649 -7.991 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.855 -2.225 -8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.789 -1.893 -7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.342 -2.258 -9.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.442 0.131 -8.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.850 -0.333 -9.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.284 0.021 -7.554 1.00 0.00 H new ATOM 469 N CYS A 35 -1.100 -4.755 -3.471 1.00 0.00 N ATOM 470 CA CYS A 35 -2.572 -4.845 -3.296 1.00 0.00 C ATOM 471 C CYS A 35 -2.953 -4.035 -2.058 1.00 0.00 C ATOM 472 O CYS A 35 -4.011 -3.440 -1.983 1.00 0.00 O ATOM 473 CB CYS A 35 -2.969 -6.307 -3.112 1.00 0.00 C ATOM 474 SG CYS A 35 -4.770 -6.462 -3.179 1.00 0.00 S ATOM 0 H CYS A 35 -0.573 -5.581 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.090 -4.450 -4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.512 -6.919 -3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.598 -6.677 -2.156 1.00 0.00 H new ATOM 479 N ASN A 36 -2.070 -3.985 -1.101 1.00 0.00 N ATOM 480 CA ASN A 36 -2.335 -3.197 0.127 1.00 0.00 C ATOM 481 C ASN A 36 -1.981 -1.740 -0.162 1.00 0.00 C ATOM 482 O ASN A 36 -2.388 -0.833 0.536 1.00 0.00 O ATOM 483 CB ASN A 36 -1.452 -3.726 1.259 1.00 0.00 C ATOM 484 CG ASN A 36 -2.290 -3.912 2.524 1.00 0.00 C ATOM 485 OD1 ASN A 36 -1.977 -3.363 3.560 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.350 -4.673 2.483 1.00 0.00 N ATOM 0 H ASN A 36 -1.169 -4.462 -1.120 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.381 -3.279 0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.001 -4.674 0.968 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.635 -3.030 1.451 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.915 -4.806 3.322 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.613 -5.134 1.612 1.00 0.00 H new ATOM 493 N PHE A 37 -1.216 -1.518 -1.198 1.00 0.00 N ATOM 494 CA PHE A 37 -0.816 -0.134 -1.560 1.00 0.00 C ATOM 495 C PHE A 37 -1.951 0.536 -2.334 1.00 0.00 C ATOM 496 O PHE A 37 -2.285 1.680 -2.098 1.00 0.00 O ATOM 497 CB PHE A 37 0.441 -0.196 -2.431 1.00 0.00 C ATOM 498 CG PHE A 37 0.931 1.202 -2.721 1.00 0.00 C ATOM 499 CD1 PHE A 37 0.339 1.954 -3.744 1.00 0.00 C ATOM 500 CD2 PHE A 37 1.979 1.743 -1.971 1.00 0.00 C ATOM 501 CE1 PHE A 37 0.798 3.249 -4.015 1.00 0.00 C ATOM 502 CE2 PHE A 37 2.438 3.037 -2.241 1.00 0.00 C ATOM 503 CZ PHE A 37 1.848 3.791 -3.263 1.00 0.00 C ATOM 0 H PHE A 37 -0.850 -2.246 -1.812 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.610 0.444 -0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.219 -0.766 -1.923 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.223 -0.716 -3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.471 1.535 -4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.435 1.162 -1.183 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.343 3.830 -4.804 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.248 3.454 -1.661 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.202 4.790 -3.471 1.00 0.00 H new ATOM 513 N CYS A 38 -2.551 -0.168 -3.253 1.00 0.00 N ATOM 514 CA CYS A 38 -3.667 0.428 -4.035 1.00 0.00 C ATOM 515 C CYS A 38 -4.900 0.540 -3.139 1.00 0.00 C ATOM 516 O CYS A 38 -5.778 1.348 -3.371 1.00 0.00 O ATOM 517 CB CYS A 38 -3.986 -0.466 -5.235 1.00 0.00 C ATOM 518 SG CYS A 38 -2.771 -0.176 -6.546 1.00 0.00 S ATOM 0 H CYS A 38 -2.316 -1.130 -3.496 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.379 1.417 -4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.970 -1.514 -4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.990 -0.255 -5.602 1.00 0.00 H new ATOM 523 N CYS A 39 -4.971 -0.262 -2.109 1.00 0.00 N ATOM 524 CA CYS A 39 -6.149 -0.190 -1.201 1.00 0.00 C ATOM 525 C CYS A 39 -5.917 0.912 -0.168 1.00 0.00 C ATOM 526 O CYS A 39 -6.826 1.622 0.213 1.00 0.00 O ATOM 527 CB CYS A 39 -6.339 -1.530 -0.488 1.00 0.00 C ATOM 528 SG CYS A 39 -7.708 -1.389 0.688 1.00 0.00 S ATOM 0 H CYS A 39 -4.269 -0.958 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.044 0.032 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.547 -2.316 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.424 -1.812 0.033 1.00 0.00 H new ATOM 533 N ALA A 40 -4.702 1.066 0.277 1.00 0.00 N ATOM 534 CA ALA A 40 -4.404 2.130 1.276 1.00 0.00 C ATOM 535 C ALA A 40 -4.427 3.488 0.575 1.00 0.00 C ATOM 536 O ALA A 40 -4.565 4.520 1.200 1.00 0.00 O ATOM 537 CB ALA A 40 -3.019 1.889 1.881 1.00 0.00 C ATOM 0 H ALA A 40 -3.902 0.501 -0.008 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.150 2.112 2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.801 2.668 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.000 0.916 2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.268 1.912 1.091 1.00 0.00 H new ATOM 543 N VAL A 41 -4.297 3.490 -0.724 1.00 0.00 N ATOM 544 CA VAL A 41 -4.316 4.775 -1.477 1.00 0.00 C ATOM 545 C VAL A 41 -5.766 5.218 -1.679 1.00 0.00 C ATOM 546 O VAL A 41 -6.083 6.389 -1.616 1.00 0.00 O ATOM 547 CB VAL A 41 -3.636 4.573 -2.836 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.007 5.720 -3.780 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.118 4.545 -2.644 1.00 0.00 C ATOM 0 H VAL A 41 -4.178 2.654 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.781 5.543 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.971 3.630 -3.268 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.520 5.570 -4.744 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.088 5.742 -3.919 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.677 6.666 -3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.632 4.401 -3.609 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.789 5.489 -2.209 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.851 3.725 -1.977 1.00 0.00 H new ATOM 559 N VAL A 42 -6.648 4.289 -1.918 1.00 0.00 N ATOM 560 CA VAL A 42 -8.079 4.653 -2.123 1.00 0.00 C ATOM 561 C VAL A 42 -8.773 4.779 -0.765 1.00 0.00 C ATOM 562 O VAL A 42 -9.894 5.239 -0.669 1.00 0.00 O ATOM 563 CB VAL A 42 -8.769 3.566 -2.949 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.242 3.929 -3.146 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.083 3.451 -4.312 1.00 0.00 C ATOM 0 H VAL A 42 -6.441 3.292 -1.980 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.139 5.604 -2.652 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.700 2.613 -2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -10.732 3.154 -3.735 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.730 4.010 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.315 4.882 -3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -8.573 2.677 -4.902 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.152 4.405 -4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.034 3.190 -4.171 1.00 0.00 H new ATOM 575 N GLU A 43 -8.115 4.373 0.287 1.00 0.00 N ATOM 576 CA GLU A 43 -8.738 4.471 1.637 1.00 0.00 C ATOM 577 C GLU A 43 -8.292 5.773 2.310 1.00 0.00 C ATOM 578 O GLU A 43 -8.961 6.292 3.182 1.00 0.00 O ATOM 579 CB GLU A 43 -8.298 3.278 2.489 1.00 0.00 C ATOM 580 CG GLU A 43 -9.271 2.115 2.282 1.00 0.00 C ATOM 581 CD GLU A 43 -10.539 2.356 3.104 1.00 0.00 C ATOM 582 OE1 GLU A 43 -10.540 3.283 3.896 1.00 0.00 O ATOM 583 OE2 GLU A 43 -11.488 1.610 2.925 1.00 0.00 O ATOM 0 H GLU A 43 -7.175 3.978 0.270 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.824 4.466 1.539 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.288 2.974 2.214 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.271 3.560 3.542 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.522 2.021 1.226 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.803 1.178 2.583 1.00 0.00 H new ATOM 590 N SER A 44 -7.169 6.304 1.913 1.00 0.00 N ATOM 591 CA SER A 44 -6.686 7.570 2.532 1.00 0.00 C ATOM 592 C SER A 44 -7.113 8.760 1.667 1.00 0.00 C ATOM 593 O SER A 44 -6.740 9.887 1.921 1.00 0.00 O ATOM 594 CB SER A 44 -5.159 7.537 2.636 1.00 0.00 C ATOM 595 OG SER A 44 -4.614 7.079 1.405 1.00 0.00 O ATOM 0 H SER A 44 -6.565 5.917 1.188 1.00 0.00 H new ATOM 0 HA SER A 44 -7.117 7.673 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.777 8.531 2.868 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.853 6.880 3.450 1.00 0.00 H new ATOM 0 HG SER A 44 -4.399 6.126 1.477 1.00 0.00 H new ATOM 601 N ASN A 45 -7.893 8.519 0.648 1.00 0.00 N ATOM 602 CA ASN A 45 -8.337 9.639 -0.229 1.00 0.00 C ATOM 603 C ASN A 45 -7.151 10.135 -1.057 1.00 0.00 C ATOM 604 O ASN A 45 -7.210 11.175 -1.682 1.00 0.00 O ATOM 605 CB ASN A 45 -8.868 10.785 0.635 1.00 0.00 C ATOM 606 CG ASN A 45 -9.964 11.534 -0.125 1.00 0.00 C ATOM 607 OD1 ASN A 45 -11.064 11.038 -0.274 1.00 0.00 O ATOM 608 ND2 ASN A 45 -9.711 12.718 -0.613 1.00 0.00 N ATOM 0 H ASN A 45 -8.241 7.597 0.386 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.127 9.289 -0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.263 10.394 1.573 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.057 11.467 0.891 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.436 13.227 -1.119 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.788 13.135 -0.488 1.00 0.00 H new ATOM 615 N GLY A 46 -6.074 9.400 -1.062 1.00 0.00 N ATOM 616 CA GLY A 46 -4.881 9.828 -1.845 1.00 0.00 C ATOM 617 C GLY A 46 -3.827 10.395 -0.894 1.00 0.00 C ATOM 618 O GLY A 46 -2.823 10.935 -1.313 1.00 0.00 O ATOM 0 H GLY A 46 -5.968 8.520 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.472 8.982 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.166 10.580 -2.581 1.00 0.00 H new ATOM 622 N THR A 47 -4.050 10.280 0.389 1.00 0.00 N ATOM 623 CA THR A 47 -3.068 10.814 1.367 1.00 0.00 C ATOM 624 C THR A 47 -1.992 9.761 1.645 1.00 0.00 C ATOM 625 O THR A 47 -1.260 9.852 2.611 1.00 0.00 O ATOM 626 CB THR A 47 -3.797 11.160 2.666 1.00 0.00 C ATOM 627 OG1 THR A 47 -5.140 11.518 2.372 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.095 12.332 3.344 1.00 0.00 C ATOM 0 H THR A 47 -4.873 9.838 0.799 1.00 0.00 H new ATOM 0 HA THR A 47 -2.594 11.708 0.961 1.00 0.00 H new ATOM 0 HB THR A 47 -3.788 10.297 3.331 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.708 10.720 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.613 12.580 4.270 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.064 12.059 3.567 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.106 13.196 2.680 1.00 0.00 H new ATOM 636 N LEU A 48 -1.885 8.765 0.806 1.00 0.00 N ATOM 637 CA LEU A 48 -0.849 7.716 1.030 1.00 0.00 C ATOM 638 C LEU A 48 -0.091 7.454 -0.273 1.00 0.00 C ATOM 639 O LEU A 48 -0.626 7.607 -1.353 1.00 0.00 O ATOM 640 CB LEU A 48 -1.517 6.423 1.502 1.00 0.00 C ATOM 641 CG LEU A 48 -0.609 5.733 2.519 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.296 6.704 3.660 1.00 0.00 C ATOM 643 CD2 LEU A 48 -1.314 4.494 3.076 1.00 0.00 C ATOM 0 H LEU A 48 -2.467 8.633 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.150 8.060 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.486 6.643 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.701 5.764 0.654 1.00 0.00 H new ATOM 0 HG LEU A 48 0.320 5.431 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.352 6.214 4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.207 7.585 3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.224 7.006 4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.666 4.002 3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.243 4.792 3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.536 3.805 2.261 1.00 0.00 H new ATOM 655 N THR A 49 1.156 7.072 -0.180 1.00 0.00 N ATOM 656 CA THR A 49 1.946 6.816 -1.421 1.00 0.00 C ATOM 657 C THR A 49 3.010 5.746 -1.164 1.00 0.00 C ATOM 658 O THR A 49 2.885 4.923 -0.278 1.00 0.00 O ATOM 659 CB THR A 49 2.638 8.111 -1.867 1.00 0.00 C ATOM 660 OG1 THR A 49 3.964 8.138 -1.355 1.00 0.00 O ATOM 661 CG2 THR A 49 1.863 9.326 -1.345 1.00 0.00 C ATOM 0 H THR A 49 1.659 6.927 0.695 1.00 0.00 H new ATOM 0 HA THR A 49 1.268 6.468 -2.200 1.00 0.00 H new ATOM 0 HB THR A 49 2.664 8.146 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.103 8.967 -0.850 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.361 10.241 -1.666 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.848 9.307 -1.741 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.828 9.295 -0.256 1.00 0.00 H new ATOM 669 N LEU A 50 4.053 5.767 -1.950 1.00 0.00 N ATOM 670 CA LEU A 50 5.163 4.778 -1.809 1.00 0.00 C ATOM 671 C LEU A 50 6.437 5.530 -1.404 1.00 0.00 C ATOM 672 O LEU A 50 6.442 6.741 -1.316 1.00 0.00 O ATOM 673 CB LEU A 50 5.378 4.089 -3.164 1.00 0.00 C ATOM 674 CG LEU A 50 6.283 2.864 -3.006 1.00 0.00 C ATOM 675 CD1 LEU A 50 5.857 2.058 -1.776 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.160 1.986 -4.252 1.00 0.00 C ATOM 0 H LEU A 50 4.185 6.444 -2.701 1.00 0.00 H new ATOM 0 HA LEU A 50 4.922 4.031 -1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.417 3.787 -3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.825 4.790 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 50 7.315 3.191 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.505 1.188 -1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.938 2.682 -0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.825 1.729 -1.896 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.802 1.112 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.125 1.664 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.465 2.556 -5.130 1.00 0.00 H new ATOM 688 N SER A 51 7.517 4.839 -1.153 1.00 0.00 N ATOM 689 CA SER A 51 8.762 5.555 -0.754 1.00 0.00 C ATOM 690 C SER A 51 10.000 4.829 -1.287 1.00 0.00 C ATOM 691 O SER A 51 10.976 5.453 -1.657 1.00 0.00 O ATOM 692 CB SER A 51 8.844 5.633 0.770 1.00 0.00 C ATOM 693 OG SER A 51 9.801 6.618 1.139 1.00 0.00 O ATOM 0 H SER A 51 7.591 3.823 -1.206 1.00 0.00 H new ATOM 0 HA SER A 51 8.732 6.559 -1.178 1.00 0.00 H new ATOM 0 HB2 SER A 51 7.868 5.884 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.126 4.664 1.181 1.00 0.00 H new ATOM 0 HG SER A 51 9.855 6.672 2.116 1.00 0.00 H new ATOM 699 N HIS A 52 9.984 3.524 -1.326 1.00 0.00 N ATOM 700 CA HIS A 52 11.177 2.790 -1.830 1.00 0.00 C ATOM 701 C HIS A 52 11.044 1.303 -1.472 1.00 0.00 C ATOM 702 O HIS A 52 11.129 0.918 -0.323 1.00 0.00 O ATOM 703 CB HIS A 52 12.449 3.410 -1.200 1.00 0.00 C ATOM 704 CG HIS A 52 13.314 2.358 -0.546 1.00 0.00 C ATOM 705 ND1 HIS A 52 13.063 1.887 0.734 1.00 0.00 N ATOM 706 CD2 HIS A 52 14.419 1.673 -0.986 1.00 0.00 C ATOM 707 CE1 HIS A 52 13.994 0.959 1.015 1.00 0.00 C ATOM 708 NE2 HIS A 52 14.848 0.791 0.000 1.00 0.00 N ATOM 0 H HIS A 52 9.202 2.939 -1.033 1.00 0.00 H new ATOM 0 HA HIS A 52 11.251 2.873 -2.914 1.00 0.00 H new ATOM 0 HB2 HIS A 52 13.022 3.927 -1.970 1.00 0.00 H new ATOM 0 HB3 HIS A 52 12.162 4.158 -0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 52 14.885 1.800 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 52 14.046 0.415 1.947 1.00 0.00 H new ATOM 0 HE2 HIS A 52 15.643 0.153 -0.042 1.00 0.00 H new ATOM 716 N PHE A 53 10.842 0.468 -2.449 1.00 0.00 N ATOM 717 CA PHE A 53 10.715 -0.986 -2.169 1.00 0.00 C ATOM 718 C PHE A 53 11.812 -1.411 -1.187 1.00 0.00 C ATOM 719 O PHE A 53 12.950 -1.000 -1.298 1.00 0.00 O ATOM 720 CB PHE A 53 10.876 -1.767 -3.475 1.00 0.00 C ATOM 721 CG PHE A 53 9.955 -1.201 -4.530 1.00 0.00 C ATOM 722 CD1 PHE A 53 8.585 -1.488 -4.490 1.00 0.00 C ATOM 723 CD2 PHE A 53 10.472 -0.397 -5.553 1.00 0.00 C ATOM 724 CE1 PHE A 53 7.732 -0.970 -5.472 1.00 0.00 C ATOM 725 CE2 PHE A 53 9.619 0.120 -6.535 1.00 0.00 C ATOM 726 CZ PHE A 53 8.249 -0.165 -6.495 1.00 0.00 C ATOM 0 H PHE A 53 10.759 0.730 -3.431 1.00 0.00 H new ATOM 0 HA PHE A 53 9.736 -1.192 -1.736 1.00 0.00 H new ATOM 0 HB2 PHE A 53 11.910 -1.713 -3.816 1.00 0.00 H new ATOM 0 HB3 PHE A 53 10.649 -2.820 -3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 53 8.186 -2.109 -3.702 1.00 0.00 H new ATOM 0 HD2 PHE A 53 11.529 -0.176 -5.584 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.675 -1.191 -5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 53 10.018 0.739 -7.324 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.591 0.235 -7.252 1.00 0.00 H new ATOM 736 N GLY A 54 11.482 -2.230 -0.226 1.00 0.00 N ATOM 737 CA GLY A 54 12.509 -2.677 0.759 1.00 0.00 C ATOM 738 C GLY A 54 12.084 -2.249 2.165 1.00 0.00 C ATOM 739 O GLY A 54 11.773 -1.098 2.401 1.00 0.00 O ATOM 0 H GLY A 54 10.546 -2.609 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 54 12.623 -3.760 0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 54 13.478 -2.244 0.512 1.00 0.00 H new ATOM 743 N LYS A 55 12.065 -3.160 3.102 1.00 0.00 N ATOM 744 CA LYS A 55 11.657 -2.789 4.488 1.00 0.00 C ATOM 745 C LYS A 55 12.334 -1.474 4.877 1.00 0.00 C ATOM 746 O LYS A 55 13.497 -1.259 4.595 1.00 0.00 O ATOM 747 CB LYS A 55 12.079 -3.893 5.465 1.00 0.00 C ATOM 748 CG LYS A 55 13.599 -3.876 5.640 1.00 0.00 C ATOM 749 CD LYS A 55 13.951 -3.274 7.002 1.00 0.00 C ATOM 750 CE LYS A 55 14.435 -4.381 7.943 1.00 0.00 C ATOM 751 NZ LYS A 55 14.438 -3.875 9.345 1.00 0.00 N ATOM 0 H LYS A 55 12.313 -4.140 2.968 1.00 0.00 H new ATOM 0 HA LYS A 55 10.574 -2.670 4.529 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.591 -3.745 6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 55 11.758 -4.865 5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 55 13.995 -4.889 5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 55 14.061 -3.293 4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.726 -2.516 6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.079 -2.776 7.427 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.786 -5.253 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 55 15.437 -4.702 7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 14.767 -4.626 9.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.075 -3.056 9.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 13.475 -3.589 9.613 1.00 0.00 H new ATOM 765 N CYS A 56 11.619 -0.587 5.517 1.00 0.00 N ATOM 766 CA CYS A 56 12.238 0.710 5.913 1.00 0.00 C ATOM 767 C CYS A 56 13.156 0.488 7.118 1.00 0.00 C ATOM 768 O CYS A 56 13.857 1.417 7.483 1.00 0.00 O ATOM 769 CB CYS A 56 11.145 1.717 6.282 1.00 0.00 C ATOM 770 SG CYS A 56 9.747 1.541 5.146 1.00 0.00 S ATOM 771 OXT CYS A 56 13.146 -0.609 7.651 1.00 0.00 O ATOM 0 H CYS A 56 10.641 -0.704 5.781 1.00 0.00 H new ATOM 0 HA CYS A 56 12.818 1.102 5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 56 10.816 1.552 7.308 1.00 0.00 H new ATOM 0 HB3 CYS A 56 11.540 2.732 6.234 1.00 0.00 H new