USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 180:sc= -0.285 USER MOD Set 1.2: A 52 HIS : no HD1:sc= -9.94! C(o=-10!,f=-17!) USER MOD Set 2.1: A 33 ASN : amide:sc= -0.471 K(o=-0.15,f=-4.3!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.318 K(o=-0.15,f=-0.85) USER MOD Set 3.1: A 11 TYR OH : rot 30:sc= -1.71! USER MOD Set 3.2: A 34 LYS NZ :NH3+ -114:sc= -0.925 (180deg=-1.92!) USER MOD Single : A 9 SER OG : 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 172:sc= 0.814 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0241 USER MOD Single : A 28 ASN : amide:sc= -0.0272 X(o=-0.027,f=-0.4) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.33 USER MOD Single : A 31 TYR OH : rot 149:sc= -0.646! USER MOD Single : A 39 ASN : amide:sc= -5.07! C(o=-5.1!,f=-9.7!) USER MOD Single : A 44 SER OG : rot 180:sc= -3.51! USER MOD Single : A 45 ASN : amide:sc= -8.57! C(o=-8.6!,f=-9!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.168 4.859 -2.172 1.00 0.00 N ATOM 70 CA VAL A 6 5.486 3.489 -2.665 1.00 0.00 C ATOM 71 C VAL A 6 5.105 3.375 -4.143 1.00 0.00 C ATOM 72 O VAL A 6 4.181 4.013 -4.606 1.00 0.00 O ATOM 73 CB VAL A 6 4.694 2.461 -1.856 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.224 1.057 -2.159 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.853 2.755 -0.362 1.00 0.00 C ATOM 0 HA VAL A 6 6.553 3.301 -2.550 1.00 0.00 H new ATOM 0 HB VAL A 6 3.640 2.518 -2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.660 0.323 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.112 0.847 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.278 1.000 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.289 2.022 0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.907 2.697 -0.090 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.477 3.755 -0.146 1.00 0.00 H new ATOM 85 N ASP A 7 5.810 2.564 -4.887 1.00 0.00 N ATOM 86 CA ASP A 7 5.486 2.408 -6.334 1.00 0.00 C ATOM 87 C ASP A 7 4.362 1.383 -6.492 1.00 0.00 C ATOM 88 O ASP A 7 4.511 0.228 -6.146 1.00 0.00 O ATOM 89 CB ASP A 7 6.728 1.922 -7.083 1.00 0.00 C ATOM 90 CG ASP A 7 6.559 2.191 -8.579 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.152 3.289 -8.920 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.840 1.295 -9.357 1.00 0.00 O ATOM 0 H ASP A 7 6.595 2.004 -4.555 1.00 0.00 H new ATOM 0 HA ASP A 7 5.167 3.366 -6.744 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.615 2.433 -6.709 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.877 0.856 -6.909 1.00 0.00 H new ATOM 97 N CYS A 8 3.234 1.794 -7.005 1.00 0.00 N ATOM 98 CA CYS A 8 2.102 0.842 -7.174 1.00 0.00 C ATOM 99 C CYS A 8 1.584 0.899 -8.613 1.00 0.00 C ATOM 100 O CYS A 8 0.398 0.806 -8.859 1.00 0.00 O ATOM 101 CB CYS A 8 0.978 1.227 -6.215 1.00 0.00 C ATOM 102 SG CYS A 8 1.684 1.667 -4.608 1.00 0.00 S ATOM 0 H CYS A 8 3.049 2.748 -7.314 1.00 0.00 H new ATOM 0 HA CYS A 8 2.444 -0.170 -6.958 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.412 2.067 -6.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.280 0.397 -6.103 1.00 0.00 H new ATOM 107 N SER A 9 2.459 1.054 -9.567 1.00 0.00 N ATOM 108 CA SER A 9 2.007 1.119 -10.985 1.00 0.00 C ATOM 109 C SER A 9 1.992 -0.288 -11.587 1.00 0.00 C ATOM 110 O SER A 9 1.776 -0.464 -12.769 1.00 0.00 O ATOM 111 CB SER A 9 2.963 2.003 -11.786 1.00 0.00 C ATOM 112 OG SER A 9 2.418 3.312 -11.886 1.00 0.00 O ATOM 0 H SER A 9 3.466 1.138 -9.427 1.00 0.00 H new ATOM 0 HA SER A 9 1.002 1.540 -11.023 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.938 2.038 -11.300 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.118 1.584 -12.780 1.00 0.00 H new ATOM 0 HG SER A 9 3.029 3.883 -12.398 1.00 0.00 H new ATOM 118 N GLU A 10 2.224 -1.293 -10.788 1.00 0.00 N ATOM 119 CA GLU A 10 2.226 -2.684 -11.326 1.00 0.00 C ATOM 120 C GLU A 10 1.316 -3.571 -10.472 1.00 0.00 C ATOM 121 O GLU A 10 1.600 -4.731 -10.240 1.00 0.00 O ATOM 122 CB GLU A 10 3.652 -3.235 -11.301 1.00 0.00 C ATOM 123 CG GLU A 10 4.491 -2.523 -12.365 1.00 0.00 C ATOM 124 CD GLU A 10 4.674 -1.055 -11.976 1.00 0.00 C ATOM 125 OE1 GLU A 10 4.846 -0.793 -10.797 1.00 0.00 O ATOM 126 OE2 GLU A 10 4.640 -0.218 -12.863 1.00 0.00 O ATOM 0 H GLU A 10 2.412 -1.212 -9.789 1.00 0.00 H new ATOM 0 HA GLU A 10 1.856 -2.676 -12.351 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.093 -3.087 -10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.642 -4.309 -11.488 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.462 -3.008 -12.461 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.001 -2.594 -13.336 1.00 0.00 H new ATOM 133 N TYR A 11 0.223 -3.036 -10.003 1.00 0.00 N ATOM 134 CA TYR A 11 -0.708 -3.826 -9.171 1.00 0.00 C ATOM 135 C TYR A 11 -1.971 -4.119 -9.995 1.00 0.00 C ATOM 136 O TYR A 11 -2.185 -3.516 -11.028 1.00 0.00 O ATOM 137 CB TYR A 11 -1.030 -3.008 -7.915 1.00 0.00 C ATOM 138 CG TYR A 11 0.085 -3.213 -6.916 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.329 -2.606 -7.132 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.113 -4.019 -5.787 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.372 -2.802 -6.221 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.934 -4.216 -4.875 1.00 0.00 C ATOM 143 CZ TYR A 11 2.176 -3.606 -5.094 1.00 0.00 C ATOM 144 OH TYR A 11 3.210 -3.800 -4.199 1.00 0.00 O ATOM 0 H TYR A 11 -0.063 -2.071 -10.167 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.272 -4.778 -8.867 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.127 -1.951 -8.165 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.983 -3.324 -7.490 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.483 -1.986 -8.003 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.071 -4.488 -5.619 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.330 -2.332 -6.388 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.783 -4.837 -4.005 1.00 0.00 H new ATOM 0 HH TYR A 11 3.791 -3.011 -4.194 1.00 0.00 H new ATOM 154 N PRO A 12 -2.744 -5.064 -9.535 1.00 0.00 N ATOM 155 CA PRO A 12 -2.470 -5.783 -8.281 1.00 0.00 C ATOM 156 C PRO A 12 -1.376 -6.840 -8.462 1.00 0.00 C ATOM 157 O PRO A 12 -0.807 -6.999 -9.524 1.00 0.00 O ATOM 158 CB PRO A 12 -3.804 -6.458 -7.958 1.00 0.00 C ATOM 159 CG PRO A 12 -4.566 -6.580 -9.301 1.00 0.00 C ATOM 160 CD PRO A 12 -3.961 -5.520 -10.239 1.00 0.00 C ATOM 0 HA PRO A 12 -2.114 -5.118 -7.495 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.645 -7.439 -7.511 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.374 -5.869 -7.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.455 -7.580 -9.721 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.633 -6.410 -9.159 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.722 -5.942 -11.215 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.655 -4.697 -10.409 1.00 0.00 H new ATOM 168 N LYS A 13 -1.091 -7.567 -7.414 1.00 0.00 N ATOM 169 CA LYS A 13 -0.050 -8.629 -7.481 1.00 0.00 C ATOM 170 C LYS A 13 -0.677 -9.948 -7.011 1.00 0.00 C ATOM 171 O LYS A 13 -1.568 -9.937 -6.185 1.00 0.00 O ATOM 172 CB LYS A 13 1.127 -8.256 -6.579 1.00 0.00 C ATOM 173 CG LYS A 13 1.330 -6.739 -6.563 1.00 0.00 C ATOM 174 CD LYS A 13 2.687 -6.400 -7.186 1.00 0.00 C ATOM 175 CE LYS A 13 3.810 -6.916 -6.286 1.00 0.00 C ATOM 176 NZ LYS A 13 5.124 -6.446 -6.814 1.00 0.00 N ATOM 0 H LYS A 13 -1.542 -7.467 -6.505 1.00 0.00 H new ATOM 0 HA LYS A 13 0.317 -8.735 -8.502 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.945 -8.615 -5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.034 -8.747 -6.933 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.530 -6.248 -7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.284 -6.366 -5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.766 -6.849 -8.176 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.779 -5.322 -7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.667 -6.559 -5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.789 -8.005 -6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.889 -6.796 -6.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.259 -6.807 -7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.141 -5.406 -6.828 1.00 0.00 H new ATOM 190 N PRO A 14 -0.218 -11.047 -7.560 1.00 0.00 N ATOM 191 CA PRO A 14 -0.748 -12.384 -7.217 1.00 0.00 C ATOM 192 C PRO A 14 -0.199 -12.875 -5.878 1.00 0.00 C ATOM 193 O PRO A 14 -0.314 -14.036 -5.538 1.00 0.00 O ATOM 194 CB PRO A 14 -0.259 -13.269 -8.364 1.00 0.00 C ATOM 195 CG PRO A 14 0.965 -12.550 -8.976 1.00 0.00 C ATOM 196 CD PRO A 14 0.859 -11.070 -8.576 1.00 0.00 C ATOM 0 HA PRO A 14 -1.832 -12.388 -7.106 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.014 -14.260 -8.001 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.042 -13.407 -9.110 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.893 -12.985 -8.605 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.973 -12.657 -10.061 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.799 -10.699 -8.169 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.613 -10.442 -9.432 1.00 0.00 H new ATOM 204 N ALA A 15 0.390 -12.005 -5.113 1.00 0.00 N ATOM 205 CA ALA A 15 0.940 -12.423 -3.794 1.00 0.00 C ATOM 206 C ALA A 15 1.914 -11.361 -3.282 1.00 0.00 C ATOM 207 O ALA A 15 2.347 -10.495 -4.016 1.00 0.00 O ATOM 208 CB ALA A 15 1.675 -13.757 -3.945 1.00 0.00 C ATOM 0 H ALA A 15 0.516 -11.019 -5.343 1.00 0.00 H new ATOM 0 HA ALA A 15 0.122 -12.536 -3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.077 -14.062 -2.979 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.981 -14.516 -4.305 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.491 -13.644 -4.659 1.00 0.00 H new ATOM 214 N CYS A 16 2.261 -11.422 -2.027 1.00 0.00 N ATOM 215 CA CYS A 16 3.208 -10.420 -1.466 1.00 0.00 C ATOM 216 C CYS A 16 4.173 -11.107 -0.502 1.00 0.00 C ATOM 217 O CYS A 16 3.903 -12.176 0.008 1.00 0.00 O ATOM 218 CB CYS A 16 2.436 -9.343 -0.704 1.00 0.00 C ATOM 219 SG CYS A 16 3.586 -8.041 -0.199 1.00 0.00 S ATOM 0 H CYS A 16 1.929 -12.123 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 16 3.763 -9.964 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.649 -8.927 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.950 -9.776 0.170 1.00 0.00 H new ATOM 224 N THR A 17 5.291 -10.491 -0.234 1.00 0.00 N ATOM 225 CA THR A 17 6.265 -11.097 0.713 1.00 0.00 C ATOM 226 C THR A 17 5.569 -11.298 2.057 1.00 0.00 C ATOM 227 O THR A 17 4.361 -11.211 2.154 1.00 0.00 O ATOM 228 CB THR A 17 7.458 -10.154 0.887 1.00 0.00 C ATOM 229 OG1 THR A 17 7.033 -8.813 0.676 1.00 0.00 O ATOM 230 CG2 THR A 17 8.548 -10.520 -0.123 1.00 0.00 C ATOM 0 H THR A 17 5.571 -9.594 -0.631 1.00 0.00 H new ATOM 0 HA THR A 17 6.620 -12.054 0.330 1.00 0.00 H new ATOM 0 HB THR A 17 7.859 -10.250 1.896 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.760 -8.199 0.909 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.398 -9.849 0.000 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.870 -11.548 0.045 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.154 -10.424 -1.135 1.00 0.00 H new ATOM 238 N LEU A 18 6.306 -11.560 3.099 1.00 0.00 N ATOM 239 CA LEU A 18 5.653 -11.751 4.420 1.00 0.00 C ATOM 240 C LEU A 18 6.086 -10.636 5.371 1.00 0.00 C ATOM 241 O LEU A 18 5.388 -10.311 6.311 1.00 0.00 O ATOM 242 CB LEU A 18 6.051 -13.110 5.003 1.00 0.00 C ATOM 243 CG LEU A 18 7.536 -13.094 5.369 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.692 -12.789 6.860 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.150 -14.462 5.060 1.00 0.00 C ATOM 0 H LEU A 18 7.322 -11.649 3.093 1.00 0.00 H new ATOM 0 HA LEU A 18 4.571 -11.719 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.450 -13.329 5.886 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.853 -13.900 4.279 1.00 0.00 H new ATOM 0 HG LEU A 18 8.046 -12.326 4.788 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.750 -12.778 7.120 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.254 -11.816 7.080 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.183 -13.556 7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.208 -14.453 5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.640 -15.230 5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.039 -14.679 3.998 1.00 0.00 H new ATOM 257 N GLU A 19 7.228 -10.037 5.135 1.00 0.00 N ATOM 258 CA GLU A 19 7.687 -8.937 6.024 1.00 0.00 C ATOM 259 C GLU A 19 6.498 -8.023 6.304 1.00 0.00 C ATOM 260 O GLU A 19 5.920 -7.435 5.413 1.00 0.00 O ATOM 261 CB GLU A 19 8.819 -8.156 5.347 1.00 0.00 C ATOM 262 CG GLU A 19 8.310 -7.491 4.068 1.00 0.00 C ATOM 263 CD GLU A 19 9.131 -7.981 2.873 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.803 -8.990 3.014 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.073 -7.339 1.836 1.00 0.00 O ATOM 0 H GLU A 19 7.857 -10.265 4.366 1.00 0.00 H new ATOM 0 HA GLU A 19 8.070 -9.341 6.961 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.207 -7.400 6.029 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.645 -8.828 5.112 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.256 -7.726 3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.386 -6.407 4.155 1.00 0.00 H new ATOM 272 N TYR A 20 6.099 -7.938 7.532 1.00 0.00 N ATOM 273 CA TYR A 20 4.911 -7.105 7.864 1.00 0.00 C ATOM 274 C TYR A 20 5.271 -5.626 7.925 1.00 0.00 C ATOM 275 O TYR A 20 6.217 -5.210 8.565 1.00 0.00 O ATOM 276 CB TYR A 20 4.318 -7.542 9.198 1.00 0.00 C ATOM 277 CG TYR A 20 2.974 -6.879 9.391 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.034 -6.872 8.348 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.664 -6.272 10.614 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.791 -6.261 8.530 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.417 -5.659 10.794 1.00 0.00 C ATOM 282 CZ TYR A 20 0.482 -5.654 9.753 1.00 0.00 C ATOM 283 OH TYR A 20 -0.746 -5.051 9.931 1.00 0.00 O ATOM 0 H TYR A 20 6.539 -8.406 8.324 1.00 0.00 H new ATOM 0 HA TYR A 20 4.174 -7.247 7.073 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.208 -8.626 9.222 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.990 -7.272 10.013 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.272 -7.339 7.404 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.385 -6.276 11.418 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.069 -6.257 7.727 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.177 -5.190 11.737 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.800 -4.679 10.836 1.00 0.00 H new ATOM 293 N ARG A 21 4.485 -4.845 7.256 1.00 0.00 N ATOM 294 CA ARG A 21 4.682 -3.369 7.219 1.00 0.00 C ATOM 295 C ARG A 21 3.354 -2.763 6.768 1.00 0.00 C ATOM 296 O ARG A 21 3.192 -2.421 5.616 1.00 0.00 O ATOM 297 CB ARG A 21 5.787 -3.004 6.220 1.00 0.00 C ATOM 298 CG ARG A 21 5.997 -4.154 5.229 1.00 0.00 C ATOM 299 CD ARG A 21 7.137 -3.808 4.266 1.00 0.00 C ATOM 300 NE ARG A 21 8.123 -2.924 4.952 1.00 0.00 N ATOM 301 CZ ARG A 21 8.830 -3.385 5.946 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.443 -4.530 5.837 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.926 -2.697 7.050 1.00 0.00 N ATOM 0 H ARG A 21 3.686 -5.174 6.714 1.00 0.00 H new ATOM 0 HA ARG A 21 4.980 -2.991 8.197 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.517 -2.095 5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.716 -2.797 6.752 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.230 -5.072 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.079 -4.337 4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.627 -4.720 3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.740 -3.309 3.382 1.00 0.00 H new ATOM 0 HE ARG A 21 8.244 -1.959 4.644 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.370 -5.067 4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.996 -4.889 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.448 -1.800 7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.479 -3.056 7.828 1.00 0.00 H new ATOM 317 N PRO A 22 2.431 -2.686 7.691 1.00 0.00 N ATOM 318 CA PRO A 22 1.068 -2.187 7.422 1.00 0.00 C ATOM 319 C PRO A 22 1.044 -0.728 7.016 1.00 0.00 C ATOM 320 O PRO A 22 1.419 0.122 7.772 1.00 0.00 O ATOM 321 CB PRO A 22 0.333 -2.392 8.756 1.00 0.00 C ATOM 322 CG PRO A 22 1.426 -2.525 9.837 1.00 0.00 C ATOM 323 CD PRO A 22 2.678 -3.039 9.107 1.00 0.00 C ATOM 0 HA PRO A 22 0.609 -2.713 6.585 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.325 -1.550 8.970 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.291 -3.285 8.723 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.620 -1.566 10.317 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.119 -3.217 10.621 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.584 -2.566 9.485 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.803 -4.114 9.235 1.00 0.00 H new ATOM 331 N LEU A 23 0.582 -0.419 5.833 1.00 0.00 N ATOM 332 CA LEU A 23 0.523 1.006 5.441 1.00 0.00 C ATOM 333 C LEU A 23 -0.928 1.461 5.466 1.00 0.00 C ATOM 334 O LEU A 23 -1.802 0.817 4.920 1.00 0.00 O ATOM 335 CB LEU A 23 1.088 1.158 4.043 1.00 0.00 C ATOM 336 CG LEU A 23 2.367 0.343 3.959 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.210 -0.735 2.897 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.519 1.269 3.598 1.00 0.00 C ATOM 0 H LEU A 23 0.249 -1.085 5.136 1.00 0.00 H new ATOM 0 HA LEU A 23 1.107 1.614 6.132 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.367 0.813 3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.290 2.207 3.826 1.00 0.00 H new ATOM 0 HG LEU A 23 2.572 -0.133 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.127 -1.321 2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.379 -1.388 3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.012 -0.269 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.443 0.693 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.319 1.740 2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.622 2.037 4.364 1.00 0.00 H new ATOM 350 N CYS A 24 -1.196 2.572 6.084 1.00 0.00 N ATOM 351 CA CYS A 24 -2.599 3.061 6.114 1.00 0.00 C ATOM 352 C CYS A 24 -2.868 3.724 4.770 1.00 0.00 C ATOM 353 O CYS A 24 -1.949 4.017 4.033 1.00 0.00 O ATOM 354 CB CYS A 24 -2.804 4.065 7.258 1.00 0.00 C ATOM 355 SG CYS A 24 -4.490 4.730 7.176 1.00 0.00 S ATOM 0 H CYS A 24 -0.514 3.158 6.565 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.288 2.234 6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.639 3.578 8.219 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.077 4.874 7.182 1.00 0.00 H new ATOM 360 N GLY A 25 -4.099 3.926 4.409 1.00 0.00 N ATOM 361 CA GLY A 25 -4.369 4.533 3.079 1.00 0.00 C ATOM 362 C GLY A 25 -5.540 5.500 3.142 1.00 0.00 C ATOM 363 O GLY A 25 -6.267 5.550 4.109 1.00 0.00 O ATOM 0 H GLY A 25 -4.922 3.701 4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.480 5.057 2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.582 3.747 2.354 1.00 0.00 H new ATOM 367 N SER A 26 -5.701 6.294 2.115 1.00 0.00 N ATOM 368 CA SER A 26 -6.803 7.295 2.097 1.00 0.00 C ATOM 369 C SER A 26 -8.158 6.608 2.317 1.00 0.00 C ATOM 370 O SER A 26 -9.150 7.255 2.588 1.00 0.00 O ATOM 371 CB SER A 26 -6.808 8.019 0.750 1.00 0.00 C ATOM 372 OG SER A 26 -8.126 8.468 0.462 1.00 0.00 O ATOM 0 H SER A 26 -5.111 6.290 1.283 1.00 0.00 H new ATOM 0 HA SER A 26 -6.641 8.012 2.902 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.121 8.865 0.776 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.460 7.350 -0.037 1.00 0.00 H new ATOM 0 HG SER A 26 -8.132 8.934 -0.400 1.00 0.00 H new ATOM 378 N ASP A 27 -8.214 5.303 2.219 1.00 0.00 N ATOM 379 CA ASP A 27 -9.510 4.597 2.443 1.00 0.00 C ATOM 380 C ASP A 27 -9.823 4.569 3.945 1.00 0.00 C ATOM 381 O ASP A 27 -10.777 3.956 4.380 1.00 0.00 O ATOM 382 CB ASP A 27 -9.417 3.162 1.915 1.00 0.00 C ATOM 383 CG ASP A 27 -8.061 2.563 2.290 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.475 3.029 3.253 1.00 0.00 O ATOM 385 OD2 ASP A 27 -7.630 1.648 1.606 1.00 0.00 O ATOM 0 H ASP A 27 -7.422 4.700 1.995 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.303 5.124 1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.221 2.557 2.334 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.542 3.154 0.832 1.00 0.00 H new ATOM 390 N ASN A 28 -9.024 5.234 4.736 1.00 0.00 N ATOM 391 CA ASN A 28 -9.256 5.265 6.202 1.00 0.00 C ATOM 392 C ASN A 28 -9.125 3.858 6.777 1.00 0.00 C ATOM 393 O ASN A 28 -9.768 3.508 7.748 1.00 0.00 O ATOM 394 CB ASN A 28 -10.650 5.816 6.489 1.00 0.00 C ATOM 395 CG ASN A 28 -10.657 7.328 6.263 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.816 8.037 6.779 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.580 7.856 5.506 1.00 0.00 N ATOM 0 H ASN A 28 -8.211 5.763 4.421 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.512 5.910 6.670 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.383 5.337 5.840 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.938 5.590 7.516 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.595 8.864 5.348 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.286 7.261 5.073 1.00 0.00 H new ATOM 404 N LYS A 29 -8.292 3.047 6.191 1.00 0.00 N ATOM 405 CA LYS A 29 -8.111 1.667 6.704 1.00 0.00 C ATOM 406 C LYS A 29 -6.625 1.324 6.724 1.00 0.00 C ATOM 407 O LYS A 29 -5.773 2.176 6.552 1.00 0.00 O ATOM 408 CB LYS A 29 -8.838 0.663 5.804 1.00 0.00 C ATOM 409 CG LYS A 29 -9.863 1.379 4.928 1.00 0.00 C ATOM 410 CD LYS A 29 -11.008 0.421 4.599 1.00 0.00 C ATOM 411 CE LYS A 29 -10.581 -0.511 3.462 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.504 -0.339 2.304 1.00 0.00 N ATOM 0 H LYS A 29 -7.727 3.284 5.375 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.524 1.612 7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.117 0.139 5.177 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.335 -0.090 6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.247 2.259 5.444 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.392 1.729 4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.274 -0.162 5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.895 0.984 4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.557 -0.289 3.161 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.596 -1.547 3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.214 -0.972 1.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.475 -0.572 2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.468 0.647 1.975 1.00 0.00 H new ATOM 426 N THR A 30 -6.315 0.078 6.923 1.00 0.00 N ATOM 427 CA THR A 30 -4.889 -0.348 6.950 1.00 0.00 C ATOM 428 C THR A 30 -4.653 -1.375 5.846 1.00 0.00 C ATOM 429 O THR A 30 -5.577 -1.976 5.332 1.00 0.00 O ATOM 430 CB THR A 30 -4.567 -0.980 8.311 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.551 0.031 9.306 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.198 -1.669 8.260 1.00 0.00 C ATOM 0 H THR A 30 -6.992 -0.671 7.069 1.00 0.00 H new ATOM 0 HA THR A 30 -4.246 0.518 6.793 1.00 0.00 H new ATOM 0 HB THR A 30 -5.329 -1.721 8.551 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.668 -0.377 10.189 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.978 -2.114 9.230 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.211 -2.448 7.498 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.430 -0.935 8.016 1.00 0.00 H new ATOM 440 N TYR A 31 -3.422 -1.595 5.492 1.00 0.00 N ATOM 441 CA TYR A 31 -3.111 -2.593 4.442 1.00 0.00 C ATOM 442 C TYR A 31 -2.021 -3.508 4.993 1.00 0.00 C ATOM 443 O TYR A 31 -1.014 -3.041 5.476 1.00 0.00 O ATOM 444 CB TYR A 31 -2.647 -1.879 3.163 1.00 0.00 C ATOM 445 CG TYR A 31 -3.859 -1.543 2.324 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.630 -2.568 1.764 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.217 -0.204 2.111 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.756 -2.259 0.992 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.344 0.105 1.338 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.112 -0.923 0.779 1.00 0.00 C ATOM 451 OH TYR A 31 -7.223 -0.622 0.018 1.00 0.00 O ATOM 0 H TYR A 31 -2.611 -1.121 5.890 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.991 -3.181 4.183 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.100 -0.971 3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.965 -2.517 2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.356 -3.600 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.624 0.589 2.543 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.350 -3.052 0.561 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.620 1.136 1.174 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.625 0.212 0.341 1.00 0.00 H new ATOM 461 N GLY A 32 -2.239 -4.803 4.972 1.00 0.00 N ATOM 462 CA GLY A 32 -1.235 -5.750 5.547 1.00 0.00 C ATOM 463 C GLY A 32 0.180 -5.240 5.304 1.00 0.00 C ATOM 464 O GLY A 32 0.962 -5.098 6.225 1.00 0.00 O ATOM 0 H GLY A 32 -3.071 -5.243 4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.407 -5.866 6.617 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.355 -6.735 5.096 1.00 0.00 H new ATOM 468 N ASN A 33 0.525 -4.950 4.082 1.00 0.00 N ATOM 469 CA ASN A 33 1.899 -4.443 3.829 1.00 0.00 C ATOM 470 C ASN A 33 1.965 -3.655 2.519 1.00 0.00 C ATOM 471 O ASN A 33 0.965 -3.221 1.986 1.00 0.00 O ATOM 472 CB ASN A 33 2.902 -5.605 3.826 1.00 0.00 C ATOM 473 CG ASN A 33 2.519 -6.659 2.789 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.676 -6.429 1.946 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.126 -7.816 2.821 1.00 0.00 N ATOM 0 H ASN A 33 -0.073 -5.040 3.261 1.00 0.00 H new ATOM 0 HA ASN A 33 2.166 -3.760 4.635 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.901 -5.226 3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.939 -6.060 4.816 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.893 -8.533 2.135 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.833 -8.001 3.532 1.00 0.00 H new ATOM 482 N LYS A 34 3.152 -3.427 2.034 1.00 0.00 N ATOM 483 CA LYS A 34 3.334 -2.618 0.795 1.00 0.00 C ATOM 484 C LYS A 34 2.460 -3.115 -0.356 1.00 0.00 C ATOM 485 O LYS A 34 1.829 -2.331 -1.025 1.00 0.00 O ATOM 486 CB LYS A 34 4.804 -2.675 0.376 1.00 0.00 C ATOM 487 CG LYS A 34 5.365 -4.067 0.684 1.00 0.00 C ATOM 488 CD LYS A 34 6.252 -4.533 -0.471 1.00 0.00 C ATOM 489 CE LYS A 34 5.467 -4.466 -1.783 1.00 0.00 C ATOM 490 NZ LYS A 34 5.938 -3.302 -2.585 1.00 0.00 N ATOM 0 H LYS A 34 4.018 -3.772 2.449 1.00 0.00 H new ATOM 0 HA LYS A 34 3.032 -1.594 1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.899 -2.459 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.375 -1.914 0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.940 -4.041 1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.549 -4.773 0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.141 -3.906 -0.535 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.593 -5.553 -0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.602 -5.389 -2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.401 -4.372 -1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.172 -2.603 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.758 -2.866 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.213 -3.624 -3.535 1.00 0.00 H new ATOM 504 N CYS A 35 2.429 -4.387 -0.628 1.00 0.00 N ATOM 505 CA CYS A 35 1.608 -4.863 -1.760 1.00 0.00 C ATOM 506 C CYS A 35 0.131 -4.574 -1.492 1.00 0.00 C ATOM 507 O CYS A 35 -0.538 -3.951 -2.287 1.00 0.00 O ATOM 508 CB CYS A 35 1.814 -6.360 -1.944 1.00 0.00 C ATOM 509 SG CYS A 35 3.568 -6.763 -1.757 1.00 0.00 S ATOM 0 H CYS A 35 2.935 -5.110 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 35 1.912 -4.341 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.224 -6.911 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.464 -6.666 -2.930 1.00 0.00 H new ATOM 514 N ASN A 36 -0.388 -5.030 -0.386 1.00 0.00 N ATOM 515 CA ASN A 36 -1.827 -4.781 -0.088 1.00 0.00 C ATOM 516 C ASN A 36 -2.124 -3.276 -0.150 1.00 0.00 C ATOM 517 O ASN A 36 -3.229 -2.869 -0.447 1.00 0.00 O ATOM 518 CB ASN A 36 -2.166 -5.321 1.303 1.00 0.00 C ATOM 519 CG ASN A 36 -2.216 -6.848 1.247 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.275 -7.431 1.118 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.106 -7.523 1.343 1.00 0.00 N ATOM 0 H ASN A 36 0.119 -5.562 0.322 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.439 -5.293 -0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.418 -4.995 2.026 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.125 -4.925 1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.124 -8.542 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.218 -7.032 1.451 1.00 0.00 H new ATOM 528 N PHE A 37 -1.150 -2.444 0.118 1.00 0.00 N ATOM 529 CA PHE A 37 -1.395 -0.971 0.061 1.00 0.00 C ATOM 530 C PHE A 37 -1.494 -0.531 -1.392 1.00 0.00 C ATOM 531 O PHE A 37 -2.405 0.156 -1.816 1.00 0.00 O ATOM 532 CB PHE A 37 -0.228 -0.215 0.717 1.00 0.00 C ATOM 533 CG PHE A 37 -0.409 1.250 0.460 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.577 1.890 0.851 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.582 1.945 -0.220 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.762 3.249 0.556 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.413 3.302 -0.513 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.763 3.954 -0.127 1.00 0.00 C ATOM 0 H PHE A 37 -0.201 -2.719 0.372 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.322 -0.750 0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.204 -0.412 1.789 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.723 -0.557 0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.342 1.343 1.381 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.485 1.437 -0.523 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.671 3.750 0.854 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.187 3.844 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.900 5.001 -0.356 1.00 0.00 H new ATOM 548 N CYS A 38 -0.531 -0.931 -2.130 1.00 0.00 N ATOM 549 CA CYS A 38 -0.452 -0.584 -3.571 1.00 0.00 C ATOM 550 C CYS A 38 -1.675 -1.135 -4.294 1.00 0.00 C ATOM 551 O CYS A 38 -2.094 -0.612 -5.300 1.00 0.00 O ATOM 552 CB CYS A 38 0.818 -1.193 -4.165 1.00 0.00 C ATOM 553 SG CYS A 38 2.223 -0.108 -3.811 1.00 0.00 S ATOM 0 H CYS A 38 0.241 -1.507 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.425 0.499 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.992 -2.183 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.705 -1.321 -5.242 1.00 0.00 H new ATOM 558 N ASN A 39 -2.269 -2.176 -3.785 1.00 0.00 N ATOM 559 CA ASN A 39 -3.472 -2.723 -4.446 1.00 0.00 C ATOM 560 C ASN A 39 -4.570 -1.670 -4.348 1.00 0.00 C ATOM 561 O ASN A 39 -5.374 -1.503 -5.240 1.00 0.00 O ATOM 562 CB ASN A 39 -3.897 -3.999 -3.727 1.00 0.00 C ATOM 563 CG ASN A 39 -3.196 -5.193 -4.367 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.261 -5.382 -5.565 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.520 -6.010 -3.615 1.00 0.00 N ATOM 0 H ASN A 39 -1.971 -2.667 -2.942 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.276 -2.961 -5.491 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.642 -3.937 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.978 -4.122 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.044 -6.810 -4.031 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.466 -5.851 -2.609 1.00 0.00 H new ATOM 572 N ALA A 40 -4.581 -0.941 -3.268 1.00 0.00 N ATOM 573 CA ALA A 40 -5.594 0.131 -3.086 1.00 0.00 C ATOM 574 C ALA A 40 -5.308 1.250 -4.083 1.00 0.00 C ATOM 575 O ALA A 40 -6.203 1.844 -4.652 1.00 0.00 O ATOM 576 CB ALA A 40 -5.482 0.685 -1.663 1.00 0.00 C ATOM 0 H ALA A 40 -3.923 -1.045 -2.496 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.596 -0.266 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.222 1.473 -1.520 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.661 -0.116 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.483 1.093 -1.509 1.00 0.00 H new ATOM 582 N VAL A 41 -4.057 1.543 -4.289 1.00 0.00 N ATOM 583 CA VAL A 41 -3.680 2.626 -5.241 1.00 0.00 C ATOM 584 C VAL A 41 -4.091 2.235 -6.665 1.00 0.00 C ATOM 585 O VAL A 41 -4.879 2.902 -7.300 1.00 0.00 O ATOM 586 CB VAL A 41 -2.163 2.814 -5.185 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.723 3.875 -6.199 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.768 3.247 -3.773 1.00 0.00 C ATOM 0 H VAL A 41 -3.272 1.076 -3.836 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.187 3.551 -4.968 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.671 1.874 -5.433 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.641 3.999 -6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.006 3.558 -7.203 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.208 4.823 -5.967 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.688 3.384 -3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.264 4.186 -3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.070 2.480 -3.059 1.00 0.00 H new ATOM 598 N VAL A 42 -3.545 1.163 -7.169 1.00 0.00 N ATOM 599 CA VAL A 42 -3.869 0.715 -8.542 1.00 0.00 C ATOM 600 C VAL A 42 -5.370 0.440 -8.682 1.00 0.00 C ATOM 601 O VAL A 42 -5.900 0.430 -9.776 1.00 0.00 O ATOM 602 CB VAL A 42 -3.072 -0.556 -8.829 1.00 0.00 C ATOM 603 CG1 VAL A 42 -3.508 -1.663 -7.871 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.318 -1.000 -10.262 1.00 0.00 C ATOM 0 H VAL A 42 -2.877 0.572 -6.674 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.606 1.496 -9.256 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.010 -0.354 -8.689 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.938 -2.569 -8.078 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.327 -1.347 -6.844 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.571 -1.864 -8.007 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.748 -1.907 -10.465 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.380 -1.199 -10.404 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.002 -0.213 -10.946 1.00 0.00 H new ATOM 614 N GLU A 43 -6.075 0.235 -7.598 1.00 0.00 N ATOM 615 CA GLU A 43 -7.536 -0.010 -7.721 1.00 0.00 C ATOM 616 C GLU A 43 -8.245 1.334 -7.633 1.00 0.00 C ATOM 617 O GLU A 43 -9.356 1.498 -8.098 1.00 0.00 O ATOM 618 CB GLU A 43 -8.017 -0.930 -6.597 1.00 0.00 C ATOM 619 CG GLU A 43 -9.056 -1.901 -7.150 1.00 0.00 C ATOM 620 CD GLU A 43 -10.449 -1.277 -7.040 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.786 -0.474 -7.896 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.153 -1.611 -6.103 1.00 0.00 O ATOM 0 H GLU A 43 -5.705 0.227 -6.648 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.756 -0.495 -8.672 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.175 -1.481 -6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.448 -0.340 -5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.832 -2.135 -8.191 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.022 -2.840 -6.597 1.00 0.00 H new ATOM 629 N SER A 44 -7.601 2.303 -7.043 1.00 0.00 N ATOM 630 CA SER A 44 -8.226 3.646 -6.929 1.00 0.00 C ATOM 631 C SER A 44 -7.684 4.547 -8.041 1.00 0.00 C ATOM 632 O SER A 44 -7.580 5.744 -7.879 1.00 0.00 O ATOM 633 CB SER A 44 -7.881 4.252 -5.569 1.00 0.00 C ATOM 634 OG SER A 44 -8.944 5.095 -5.147 1.00 0.00 O ATOM 0 H SER A 44 -6.669 2.221 -6.636 1.00 0.00 H new ATOM 0 HA SER A 44 -9.308 3.558 -7.023 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.716 3.461 -4.837 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.954 4.822 -5.637 1.00 0.00 H new ATOM 0 HG SER A 44 -8.726 5.484 -4.274 1.00 0.00 H new ATOM 640 N ASN A 45 -7.315 3.978 -9.162 1.00 0.00 N ATOM 641 CA ASN A 45 -6.755 4.797 -10.275 1.00 0.00 C ATOM 642 C ASN A 45 -5.751 5.787 -9.684 1.00 0.00 C ATOM 643 O ASN A 45 -5.841 6.983 -9.883 1.00 0.00 O ATOM 644 CB ASN A 45 -7.863 5.561 -11.019 1.00 0.00 C ATOM 645 CG ASN A 45 -8.759 6.303 -10.028 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.565 5.700 -9.349 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.653 7.600 -9.919 1.00 0.00 N ATOM 0 H ASN A 45 -7.379 2.978 -9.352 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.268 4.138 -10.994 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.418 6.270 -11.718 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.460 4.865 -11.608 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.247 8.107 -9.263 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.976 8.106 -10.490 1.00 0.00 H new ATOM 654 N GLY A 46 -4.802 5.281 -8.946 1.00 0.00 N ATOM 655 CA GLY A 46 -3.775 6.153 -8.305 1.00 0.00 C ATOM 656 C GLY A 46 -4.422 7.438 -7.797 1.00 0.00 C ATOM 657 O GLY A 46 -3.920 8.528 -7.992 1.00 0.00 O ATOM 0 H GLY A 46 -4.692 4.285 -8.757 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.302 5.623 -7.478 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.990 6.391 -9.022 1.00 0.00 H new ATOM 661 N THR A 47 -5.523 7.302 -7.119 1.00 0.00 N ATOM 662 CA THR A 47 -6.215 8.488 -6.550 1.00 0.00 C ATOM 663 C THR A 47 -6.092 8.413 -5.031 1.00 0.00 C ATOM 664 O THR A 47 -6.167 9.408 -4.338 1.00 0.00 O ATOM 665 CB THR A 47 -7.692 8.473 -6.959 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.263 9.751 -6.717 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.443 7.415 -6.146 1.00 0.00 C ATOM 0 H THR A 47 -5.979 6.409 -6.932 1.00 0.00 H new ATOM 0 HA THR A 47 -5.766 9.409 -6.922 1.00 0.00 H new ATOM 0 HB THR A 47 -7.770 8.234 -8.020 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.207 9.743 -6.980 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.493 7.408 -6.440 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.007 6.434 -6.334 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.365 7.649 -5.084 1.00 0.00 H new ATOM 675 N LEU A 48 -5.880 7.230 -4.511 1.00 0.00 N ATOM 676 CA LEU A 48 -5.727 7.065 -3.066 1.00 0.00 C ATOM 677 C LEU A 48 -4.299 7.468 -2.705 1.00 0.00 C ATOM 678 O LEU A 48 -3.390 7.333 -3.499 1.00 0.00 O ATOM 679 CB LEU A 48 -5.967 5.586 -2.746 1.00 0.00 C ATOM 680 CG LEU A 48 -5.207 5.193 -1.492 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.110 4.343 -0.608 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.956 4.407 -1.892 1.00 0.00 C ATOM 0 H LEU A 48 -5.808 6.368 -5.051 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.429 7.678 -2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.033 5.404 -2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.645 4.968 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.905 6.082 -0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.570 4.057 0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.996 4.916 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.411 3.447 -1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.404 4.121 -0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.249 3.511 -2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.323 5.028 -2.525 1.00 0.00 H new ATOM 694 N THR A 49 -4.087 7.952 -1.521 1.00 0.00 N ATOM 695 CA THR A 49 -2.713 8.345 -1.135 1.00 0.00 C ATOM 696 C THR A 49 -2.322 7.624 0.148 1.00 0.00 C ATOM 697 O THR A 49 -3.101 7.505 1.075 1.00 0.00 O ATOM 698 CB THR A 49 -2.660 9.857 -0.926 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.701 10.250 -0.043 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.839 10.549 -2.276 1.00 0.00 C ATOM 0 H THR A 49 -4.802 8.092 -0.807 1.00 0.00 H new ATOM 0 HA THR A 49 -2.014 8.069 -1.924 1.00 0.00 H new ATOM 0 HB THR A 49 -1.700 10.139 -0.493 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.666 11.220 0.093 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.803 11.630 -2.139 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.040 10.242 -2.951 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.802 10.270 -2.703 1.00 0.00 H new ATOM 708 N LEU A 50 -1.114 7.146 0.209 1.00 0.00 N ATOM 709 CA LEU A 50 -0.650 6.441 1.420 1.00 0.00 C ATOM 710 C LEU A 50 -0.881 7.362 2.622 1.00 0.00 C ATOM 711 O LEU A 50 -0.433 8.491 2.643 1.00 0.00 O ATOM 712 CB LEU A 50 0.837 6.154 1.240 1.00 0.00 C ATOM 713 CG LEU A 50 1.476 5.773 2.567 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.169 4.309 2.877 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.981 5.969 2.438 1.00 0.00 C ATOM 0 H LEU A 50 -0.425 7.217 -0.539 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.186 5.505 1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.972 5.346 0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.335 7.033 0.830 1.00 0.00 H new ATOM 0 HG LEU A 50 1.083 6.392 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.626 4.035 3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.090 4.169 2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.571 3.677 2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.465 5.702 3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.364 5.333 1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.193 7.012 2.204 1.00 0.00 H new ATOM 727 N SER A 51 -1.590 6.904 3.610 1.00 0.00 N ATOM 728 CA SER A 51 -1.868 7.765 4.794 1.00 0.00 C ATOM 729 C SER A 51 -0.656 7.811 5.687 1.00 0.00 C ATOM 730 O SER A 51 -0.459 8.744 6.436 1.00 0.00 O ATOM 731 CB SER A 51 -3.082 7.195 5.531 1.00 0.00 C ATOM 732 OG SER A 51 -3.582 8.151 6.457 1.00 0.00 O ATOM 0 H SER A 51 -1.992 5.967 3.652 1.00 0.00 H new ATOM 0 HA SER A 51 -2.088 8.786 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.860 6.928 4.815 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.803 6.281 6.055 1.00 0.00 H new ATOM 0 HG SER A 51 -4.359 7.779 6.924 1.00 0.00 H new ATOM 738 N HIS A 52 0.161 6.825 5.568 1.00 0.00 N ATOM 739 CA HIS A 52 1.412 6.762 6.384 1.00 0.00 C ATOM 740 C HIS A 52 1.811 5.298 6.575 1.00 0.00 C ATOM 741 O HIS A 52 1.122 4.398 6.139 1.00 0.00 O ATOM 742 CB HIS A 52 1.193 7.397 7.766 1.00 0.00 C ATOM 743 CG HIS A 52 -0.056 6.839 8.389 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.016 5.736 9.220 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.382 7.205 8.311 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.270 5.468 9.609 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.148 6.333 9.086 1.00 0.00 N ATOM 0 H HIS A 52 0.025 6.039 4.932 1.00 0.00 H new ATOM 0 HA HIS A 52 2.196 7.310 5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.051 7.198 8.408 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.111 8.480 7.670 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.768 8.036 7.740 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.540 4.653 10.265 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.158 6.351 9.224 1.00 0.00 H new ATOM 755 N PHE A 53 2.913 5.050 7.227 1.00 0.00 N ATOM 756 CA PHE A 53 3.342 3.645 7.447 1.00 0.00 C ATOM 757 C PHE A 53 2.701 3.112 8.731 1.00 0.00 C ATOM 758 O PHE A 53 2.254 3.858 9.573 1.00 0.00 O ATOM 759 CB PHE A 53 4.862 3.592 7.557 1.00 0.00 C ATOM 760 CG PHE A 53 5.455 3.942 6.216 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.530 5.280 5.816 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.923 2.930 5.369 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.073 5.609 4.571 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.467 3.259 4.122 1.00 0.00 C ATOM 765 CZ PHE A 53 6.542 4.599 3.722 1.00 0.00 C ATOM 0 H PHE A 53 3.533 5.760 7.616 1.00 0.00 H new ATOM 0 HA PHE A 53 3.024 3.026 6.608 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.211 4.290 8.318 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.184 2.597 7.865 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.168 6.060 6.470 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.864 1.897 5.678 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.131 6.643 4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.829 2.479 3.468 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.961 4.853 2.760 1.00 0.00 H new ATOM 775 N GLY A 54 2.654 1.823 8.874 1.00 0.00 N ATOM 776 CA GLY A 54 2.034 1.216 10.089 1.00 0.00 C ATOM 777 C GLY A 54 0.507 1.143 9.923 1.00 0.00 C ATOM 778 O GLY A 54 -0.037 1.410 8.869 1.00 0.00 O ATOM 0 H GLY A 54 3.020 1.153 8.198 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.438 0.217 10.252 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.284 1.809 10.969 1.00 0.00 H new ATOM 782 N LYS A 55 -0.188 0.815 10.973 1.00 0.00 N ATOM 783 CA LYS A 55 -1.678 0.742 10.899 1.00 0.00 C ATOM 784 C LYS A 55 -2.266 2.110 11.252 1.00 0.00 C ATOM 785 O LYS A 55 -1.713 2.849 12.041 1.00 0.00 O ATOM 786 CB LYS A 55 -2.221 -0.306 11.888 1.00 0.00 C ATOM 787 CG LYS A 55 -1.071 -1.089 12.536 1.00 0.00 C ATOM 788 CD LYS A 55 -1.639 -2.231 13.381 1.00 0.00 C ATOM 789 CE LYS A 55 -1.376 -1.950 14.863 1.00 0.00 C ATOM 790 NZ LYS A 55 0.002 -2.397 15.217 1.00 0.00 N ATOM 0 H LYS A 55 0.210 0.593 11.885 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.964 0.454 9.887 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.812 0.187 12.660 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.887 -0.994 11.367 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.410 -1.487 11.766 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.472 -0.425 13.159 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.710 -2.331 13.203 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.178 -3.176 13.092 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.488 -0.885 15.068 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.109 -2.472 15.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.181 -2.206 16.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.093 -3.417 15.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.694 -1.880 14.638 1.00 0.00 H new ATOM 804 N CYS A 56 -3.385 2.449 10.673 1.00 0.00 N ATOM 805 CA CYS A 56 -4.012 3.766 10.974 1.00 0.00 C ATOM 806 C CYS A 56 -4.518 3.774 12.418 1.00 0.00 C ATOM 807 O CYS A 56 -5.673 3.436 12.622 1.00 0.00 O ATOM 808 CB CYS A 56 -5.182 3.998 10.020 1.00 0.00 C ATOM 809 SG CYS A 56 -4.848 5.467 9.021 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.743 4.118 13.295 1.00 0.00 O ATOM 0 H CYS A 56 -3.892 1.870 10.004 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.275 4.559 10.846 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.321 3.129 9.377 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.106 4.128 10.583 1.00 0.00 H new