USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 Single : A 12 ASN : amide:sc= 0.125 K(o=0.13,f=-3.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.738 F(o=-2.7!,f=-0.74) USER MOD Single : A 21 ASN : amide:sc= -0.0274 K(o=-0.027,f=-0.71) USER MOD Single : A 22 GLN : amide:sc= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 23 THR OG1 : rot -90:sc= -0.714 USER MOD Single : A 24 SER OG : rot -24:sc= 0.358 USER MOD Single : A 25 TYR OH : rot -75:sc= 0.705 USER MOD Single : A 38 HIS : no HD1:sc= 0.176 K(o=0.18,f=-3.4!) USER MOD Single : A 41 HIS : no HD1:sc= -7.51 K(o=-7.5,f=-12!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.413 F(o=-2.6,f=-0.41) USER MOD Single : A 45 MET CE :methyl 151:sc= -1.78 (180deg=-3.06) USER MOD Single : A 48 ASN : amide:sc= -1.14! C(o=-1.1!,f=-1.4!) USER MOD Single : A 49 GLN : amide:sc= -1.09 X(o=-1.1,f=-0.75) USER MOD Single : A 50 THR OG1 : rot 10:sc= 0.00274 USER MOD Single : A 64 CYS SG : rot -7:sc= 0.294 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 -2.520 -6.432 21.996 1.00 0.00 N ATOM 67 CA VAL A 5 -3.379 -6.730 20.865 1.00 0.00 C ATOM 68 C VAL A 5 -4.580 -5.788 20.862 1.00 0.00 C ATOM 69 O VAL A 5 -5.707 -6.181 21.138 1.00 0.00 O ATOM 70 CB VAL A 5 -3.957 -8.125 21.012 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.682 -8.565 19.741 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.908 -9.153 21.429 1.00 0.00 C ATOM 0 HA VAL A 5 -2.782 -6.629 19.959 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.688 -8.074 21.819 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.084 -9.569 19.880 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.498 -7.874 19.529 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.982 -8.567 18.905 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.375 -10.134 21.520 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.120 -9.195 20.677 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.478 -8.866 22.389 1.00 0.00 H new ATOM 82 N ASP A 6 -4.246 -4.527 20.571 1.00 0.00 N ATOM 83 CA ASP A 6 -4.671 -3.891 19.336 1.00 0.00 C ATOM 84 C ASP A 6 -6.109 -4.257 18.960 1.00 0.00 C ATOM 85 O ASP A 6 -6.586 -5.365 19.166 1.00 0.00 O ATOM 86 CB ASP A 6 -3.688 -4.201 18.202 1.00 0.00 C ATOM 87 CG ASP A 6 -4.141 -5.357 17.293 1.00 0.00 C ATOM 88 OD1 ASP A 6 -5.226 -5.296 16.717 1.00 0.00 O ATOM 89 OD2 ASP A 6 -3.386 -6.320 17.172 1.00 0.00 O ATOM 0 H ASP A 6 -3.682 -3.933 21.179 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.664 -2.814 19.502 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.551 -3.305 17.596 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.717 -4.447 18.631 1.00 0.00 H new ATOM 94 N PRO A 7 -6.767 -3.241 18.360 1.00 0.00 N ATOM 95 CA PRO A 7 -6.743 -3.025 16.920 1.00 0.00 C ATOM 96 C PRO A 7 -5.393 -2.496 16.415 1.00 0.00 C ATOM 97 O PRO A 7 -4.620 -3.188 15.766 1.00 0.00 O ATOM 98 CB PRO A 7 -7.829 -1.979 16.661 1.00 0.00 C ATOM 99 CG PRO A 7 -8.334 -1.490 18.026 1.00 0.00 C ATOM 100 CD PRO A 7 -7.621 -2.323 19.094 1.00 0.00 C ATOM 0 HA PRO A 7 -6.907 -3.966 16.395 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.430 -1.148 16.080 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.646 -2.410 16.082 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.120 -0.429 18.158 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.415 -1.609 18.102 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.036 -1.690 19.761 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.337 -2.863 19.714 1.00 0.00 H new ATOM 108 N CYS A 8 -5.169 -1.217 16.753 1.00 0.00 N ATOM 109 CA CYS A 8 -4.045 -0.525 16.148 1.00 0.00 C ATOM 110 C CYS A 8 -2.745 -0.674 16.945 1.00 0.00 C ATOM 111 O CYS A 8 -1.662 -0.438 16.425 1.00 0.00 O ATOM 112 CB CYS A 8 -4.365 0.957 16.028 1.00 0.00 C ATOM 113 SG CYS A 8 -3.166 1.850 15.008 1.00 0.00 S ATOM 0 H CYS A 8 -5.726 -0.671 17.410 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.890 -0.981 15.170 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.360 1.076 15.600 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.391 1.401 17.023 1.00 0.00 H new ATOM 118 N PHE A 9 -2.887 -1.063 18.225 1.00 0.00 N ATOM 119 CA PHE A 9 -1.699 -1.482 18.933 1.00 0.00 C ATOM 120 C PHE A 9 -0.869 -2.412 18.049 1.00 0.00 C ATOM 121 O PHE A 9 -1.321 -2.897 17.019 1.00 0.00 O ATOM 122 CB PHE A 9 -2.151 -2.217 20.183 1.00 0.00 C ATOM 123 CG PHE A 9 -1.190 -2.033 21.319 1.00 0.00 C ATOM 124 CD1 PHE A 9 -0.099 -2.959 21.486 1.00 0.00 C ATOM 125 CD2 PHE A 9 -1.346 -0.944 22.248 1.00 0.00 C ATOM 126 CE1 PHE A 9 0.830 -2.799 22.573 1.00 0.00 C ATOM 127 CE2 PHE A 9 -0.418 -0.782 23.336 1.00 0.00 C ATOM 128 CZ PHE A 9 0.669 -1.710 23.499 1.00 0.00 C ATOM 0 H PHE A 9 -3.761 -1.091 18.750 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.082 -0.623 19.196 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.136 -1.857 20.479 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.253 -3.280 19.962 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.022 -3.777 20.792 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.162 -0.247 22.128 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.647 -3.495 22.693 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.538 0.037 24.030 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.364 -1.589 24.317 1.00 0.00 H new ATOM 138 N ARG A 10 0.363 -2.626 18.524 1.00 0.00 N ATOM 139 CA ARG A 10 1.125 -3.683 17.881 1.00 0.00 C ATOM 140 C ARG A 10 1.432 -3.431 16.385 1.00 0.00 C ATOM 141 O ARG A 10 2.126 -4.206 15.738 1.00 0.00 O ATOM 142 CB ARG A 10 0.421 -4.998 18.094 1.00 0.00 C ATOM 143 CG ARG A 10 1.332 -5.942 18.860 1.00 0.00 C ATOM 144 CD ARG A 10 2.814 -5.916 18.470 1.00 0.00 C ATOM 145 NE ARG A 10 3.587 -5.319 19.541 1.00 0.00 N ATOM 146 CZ ARG A 10 4.905 -5.578 19.603 1.00 0.00 C ATOM 147 NH1 ARG A 10 5.347 -6.822 19.441 1.00 0.00 N ATOM 148 NH2 ARG A 10 5.766 -4.590 19.829 1.00 0.00 N ATOM 0 H ARG A 10 0.818 -2.125 19.287 1.00 0.00 H new ATOM 0 HA ARG A 10 2.107 -3.705 18.354 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.505 -4.841 18.647 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.149 -5.437 17.134 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.253 -5.708 19.922 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.961 -6.958 18.729 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.167 -6.928 18.274 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.949 -5.347 17.550 1.00 0.00 H new ATOM 0 HE ARG A 10 3.141 -4.716 20.232 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.686 -7.580 19.270 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.347 -7.018 19.488 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.426 -3.636 19.955 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.766 -4.786 19.876 1.00 0.00 H new ATOM 162 N ALA A 11 0.871 -2.313 15.890 1.00 0.00 N ATOM 163 CA ALA A 11 0.114 -2.420 14.652 1.00 0.00 C ATOM 164 C ALA A 11 0.999 -2.945 13.514 1.00 0.00 C ATOM 165 O ALA A 11 0.576 -3.746 12.690 1.00 0.00 O ATOM 166 CB ALA A 11 -0.501 -1.068 14.279 1.00 0.00 C ATOM 0 H ALA A 11 0.926 -1.383 16.305 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.695 -3.134 14.808 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.063 -1.168 13.351 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.170 -0.741 15.075 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.292 -0.332 14.146 1.00 0.00 H new ATOM 172 N ASN A 12 2.248 -2.443 13.524 1.00 0.00 N ATOM 173 CA ASN A 12 2.488 -1.151 12.908 1.00 0.00 C ATOM 174 C ASN A 12 2.441 -1.276 11.381 1.00 0.00 C ATOM 175 O ASN A 12 3.411 -1.649 10.733 1.00 0.00 O ATOM 176 CB ASN A 12 3.856 -0.628 13.345 1.00 0.00 C ATOM 177 CG ASN A 12 3.998 -0.732 14.865 1.00 0.00 C ATOM 178 OD1 ASN A 12 4.056 -1.814 15.438 1.00 0.00 O ATOM 179 ND2 ASN A 12 4.053 0.468 15.470 1.00 0.00 N ATOM 0 H ASN A 12 3.064 -2.897 13.935 1.00 0.00 H new ATOM 0 HA ASN A 12 1.713 -0.453 13.225 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.645 -1.201 12.858 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.975 0.409 13.031 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.150 0.524 16.484 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.997 1.322 14.915 1.00 0.00 H new ATOM 186 N CYS A 13 1.244 -0.937 10.858 1.00 0.00 N ATOM 187 CA CYS A 13 1.092 0.069 9.817 1.00 0.00 C ATOM 188 C CYS A 13 2.428 0.731 9.451 1.00 0.00 C ATOM 189 O CYS A 13 3.006 1.503 10.206 1.00 0.00 O ATOM 190 CB CYS A 13 0.065 1.103 10.283 1.00 0.00 C ATOM 191 SG CYS A 13 -1.497 0.314 10.742 1.00 0.00 S ATOM 0 H CYS A 13 0.364 -1.360 11.154 1.00 0.00 H new ATOM 0 HA CYS A 13 0.739 -0.415 8.907 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.461 1.654 11.136 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.111 1.828 9.489 1.00 0.00 H new ATOM 196 N GLU A 14 2.868 0.344 8.240 1.00 0.00 N ATOM 197 CA GLU A 14 3.755 1.197 7.461 1.00 0.00 C ATOM 198 C GLU A 14 3.517 2.683 7.772 1.00 0.00 C ATOM 199 O GLU A 14 4.043 3.224 8.737 1.00 0.00 O ATOM 200 CB GLU A 14 3.599 0.904 5.969 1.00 0.00 C ATOM 201 CG GLU A 14 4.760 1.469 5.149 1.00 0.00 C ATOM 202 CD GLU A 14 4.514 2.947 4.838 1.00 0.00 C ATOM 203 OE1 GLU A 14 3.553 3.245 4.130 1.00 0.00 O ATOM 204 OE2 GLU A 14 5.284 3.782 5.311 1.00 0.00 O ATOM 0 H GLU A 14 2.624 -0.540 7.794 1.00 0.00 H new ATOM 0 HA GLU A 14 4.783 0.972 7.745 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.538 -0.173 5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.662 1.331 5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.694 1.356 5.700 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.867 0.907 4.221 1.00 0.00 H new ATOM 211 N TYR A 15 2.699 3.303 6.902 1.00 0.00 N ATOM 212 CA TYR A 15 1.847 4.356 7.418 1.00 0.00 C ATOM 213 C TYR A 15 1.031 3.814 8.597 1.00 0.00 C ATOM 214 O TYR A 15 1.550 3.162 9.494 1.00 0.00 O ATOM 215 CB TYR A 15 0.979 4.932 6.287 1.00 0.00 C ATOM 216 CG TYR A 15 0.568 6.353 6.562 1.00 0.00 C ATOM 217 CD1 TYR A 15 0.539 6.866 7.910 1.00 0.00 C ATOM 218 CD2 TYR A 15 0.198 7.220 5.472 1.00 0.00 C ATOM 219 CE1 TYR A 15 0.132 8.221 8.165 1.00 0.00 C ATOM 220 CE2 TYR A 15 -0.210 8.576 5.723 1.00 0.00 C ATOM 221 CZ TYR A 15 -0.239 9.077 7.070 1.00 0.00 C ATOM 222 OH TYR A 15 -0.621 10.381 7.312 1.00 0.00 O ATOM 0 H TYR A 15 2.619 3.103 5.905 1.00 0.00 H new ATOM 0 HA TYR A 15 2.445 5.185 7.797 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.531 4.889 5.348 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.089 4.315 6.162 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.825 6.228 8.733 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.227 6.848 4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.105 8.596 9.177 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.494 9.217 4.901 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.838 10.821 6.464 1.00 0.00 H new ATOM 232 N GLN A 16 -0.266 4.148 8.536 1.00 0.00 N ATOM 233 CA GLN A 16 -1.075 4.011 9.732 1.00 0.00 C ATOM 234 C GLN A 16 -2.214 2.996 9.539 1.00 0.00 C ATOM 235 O GLN A 16 -2.137 2.061 8.752 1.00 0.00 O ATOM 236 CB GLN A 16 -1.633 5.376 10.134 1.00 0.00 C ATOM 237 CG GLN A 16 -1.815 5.448 11.649 1.00 0.00 C ATOM 238 CD GLN A 16 -2.825 6.540 12.007 1.00 0.00 C ATOM 239 OE1 GLN A 16 -4.094 6.093 12.037 1.00 0.00 O flip ATOM 240 NE2 GLN A 16 -2.479 7.693 12.236 1.00 0.00 N flip ATOM 0 H GLN A 16 -0.750 4.498 7.709 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.438 3.630 10.531 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.957 6.165 9.804 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.588 5.547 9.637 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.159 4.486 12.028 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.858 5.656 12.128 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.492 7.948 12.191 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.178 8.398 12.471 1.00 0.00 H new ATOM 249 N CYS A 17 -3.260 3.265 10.340 1.00 0.00 N ATOM 250 CA CYS A 17 -4.162 2.209 10.763 1.00 0.00 C ATOM 251 C CYS A 17 -5.528 2.408 10.100 1.00 0.00 C ATOM 252 O CYS A 17 -5.973 3.527 9.877 1.00 0.00 O ATOM 253 CB CYS A 17 -4.324 2.272 12.283 1.00 0.00 C ATOM 254 SG CYS A 17 -3.392 1.001 13.168 1.00 0.00 S ATOM 0 H CYS A 17 -3.490 4.193 10.696 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.756 1.240 10.473 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.005 3.254 12.633 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.381 2.174 12.531 1.00 0.00 H new ATOM 259 N GLN A 18 -6.168 1.261 9.809 1.00 0.00 N ATOM 260 CA GLN A 18 -7.496 1.086 10.365 1.00 0.00 C ATOM 261 C GLN A 18 -7.447 0.042 11.477 1.00 0.00 C ATOM 262 O GLN A 18 -6.615 -0.856 11.481 1.00 0.00 O ATOM 263 CB GLN A 18 -8.458 0.638 9.269 1.00 0.00 C ATOM 264 CG GLN A 18 -9.853 1.229 9.479 1.00 0.00 C ATOM 265 CD GLN A 18 -9.799 2.765 9.539 1.00 0.00 C ATOM 266 OE1 GLN A 18 -8.735 3.306 8.910 1.00 0.00 O flip ATOM 267 NE2 GLN A 18 -10.667 3.410 10.114 1.00 0.00 N flip ATOM 0 H GLN A 18 -5.810 0.499 9.233 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.846 2.032 10.777 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.073 0.945 8.296 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.519 -0.450 9.258 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.510 0.916 8.667 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.281 0.840 10.403 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.443 2.929 10.568 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.614 4.428 10.139 1.00 0.00 H new ATOM 276 N PRO A 19 -8.382 0.218 12.432 1.00 0.00 N ATOM 277 CA PRO A 19 -9.294 -0.838 12.845 1.00 0.00 C ATOM 278 C PRO A 19 -10.488 -1.053 11.903 1.00 0.00 C ATOM 279 O PRO A 19 -11.473 -0.326 11.942 1.00 0.00 O ATOM 280 CB PRO A 19 -9.834 -0.384 14.204 1.00 0.00 C ATOM 281 CG PRO A 19 -9.193 0.973 14.519 1.00 0.00 C ATOM 282 CD PRO A 19 -8.402 1.394 13.281 1.00 0.00 C ATOM 0 HA PRO A 19 -8.754 -1.785 12.855 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.920 -0.299 14.177 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.591 -1.113 14.977 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.956 1.713 14.759 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.538 0.898 15.387 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.876 2.237 12.777 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.392 1.707 13.545 1.00 0.00 H new ATOM 290 N LEU A 20 -10.341 -2.095 11.064 1.00 0.00 N ATOM 291 CA LEU A 20 -10.884 -3.418 11.407 1.00 0.00 C ATOM 292 C LEU A 20 -12.384 -3.536 11.060 1.00 0.00 C ATOM 293 O LEU A 20 -12.930 -4.561 10.675 1.00 0.00 O ATOM 294 CB LEU A 20 -10.629 -3.752 12.891 1.00 0.00 C ATOM 295 CG LEU A 20 -11.848 -4.289 13.632 1.00 0.00 C ATOM 296 CD1 LEU A 20 -11.435 -5.081 14.872 1.00 0.00 C ATOM 297 CD2 LEU A 20 -12.817 -3.163 13.995 1.00 0.00 C ATOM 0 H LEU A 20 -9.862 -2.048 10.165 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.356 -4.151 10.797 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.827 -4.488 12.953 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.277 -2.854 13.398 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.369 -4.970 12.960 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.325 -5.452 15.380 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.810 -5.923 14.574 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.875 -4.434 15.547 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -13.676 -3.578 14.522 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.312 -2.441 14.636 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.155 -2.667 13.085 1.00 0.00 H new ATOM 309 N ASN A 21 -12.999 -2.406 11.354 1.00 0.00 N ATOM 310 CA ASN A 21 -14.310 -2.041 10.841 1.00 0.00 C ATOM 311 C ASN A 21 -14.776 -2.996 9.731 1.00 0.00 C ATOM 312 O ASN A 21 -15.340 -4.051 9.993 1.00 0.00 O ATOM 313 CB ASN A 21 -14.300 -0.592 10.351 1.00 0.00 C ATOM 314 CG ASN A 21 -14.748 0.332 11.484 1.00 0.00 C ATOM 315 OD1 ASN A 21 -14.562 0.050 12.662 1.00 0.00 O ATOM 316 ND2 ASN A 21 -15.348 1.451 11.042 1.00 0.00 N ATOM 0 H ASN A 21 -12.594 -1.700 11.969 1.00 0.00 H new ATOM 0 HA ASN A 21 -15.026 -2.130 11.658 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.300 -0.317 10.017 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.964 -0.482 9.494 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.689 2.144 11.708 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.462 1.607 10.040 1.00 0.00 H new ATOM 322 N GLN A 22 -14.506 -2.562 8.488 1.00 0.00 N ATOM 323 CA GLN A 22 -14.517 -3.544 7.420 1.00 0.00 C ATOM 324 C GLN A 22 -13.595 -4.708 7.785 1.00 0.00 C ATOM 325 O GLN A 22 -13.943 -5.877 7.671 1.00 0.00 O ATOM 326 CB GLN A 22 -14.043 -2.896 6.120 1.00 0.00 C ATOM 327 CG GLN A 22 -15.146 -2.861 5.063 1.00 0.00 C ATOM 328 CD GLN A 22 -14.532 -2.981 3.667 1.00 0.00 C ATOM 329 OE1 GLN A 22 -13.320 -2.974 3.489 1.00 0.00 O ATOM 330 NE2 GLN A 22 -15.455 -3.089 2.695 1.00 0.00 N ATOM 0 H GLN A 22 -14.292 -1.601 8.219 1.00 0.00 H new ATOM 0 HA GLN A 22 -15.532 -3.918 7.283 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.704 -1.880 6.324 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.186 -3.447 5.732 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -15.850 -3.676 5.232 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -15.710 -1.932 5.143 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -16.447 -3.086 2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -15.163 -3.174 1.721 1.00 0.00 H new ATOM 339 N THR A 23 -12.396 -4.292 8.228 1.00 0.00 N ATOM 340 CA THR A 23 -11.197 -4.872 7.633 1.00 0.00 C ATOM 341 C THR A 23 -10.580 -6.042 8.433 1.00 0.00 C ATOM 342 O THR A 23 -9.794 -6.835 7.928 1.00 0.00 O ATOM 343 CB THR A 23 -10.165 -3.767 7.435 1.00 0.00 C ATOM 344 OG1 THR A 23 -10.801 -2.620 6.932 1.00 0.00 O ATOM 345 CG2 THR A 23 -9.052 -4.192 6.480 1.00 0.00 C ATOM 0 H THR A 23 -12.241 -3.595 8.956 1.00 0.00 H new ATOM 0 HA THR A 23 -11.501 -5.309 6.682 1.00 0.00 H new ATOM 0 HB THR A 23 -9.711 -3.556 8.403 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.797 -2.647 5.952 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.338 -3.376 6.367 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.542 -5.067 6.882 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.480 -4.437 5.508 1.00 0.00 H new ATOM 353 N SER A 24 -11.004 -6.073 9.699 1.00 0.00 N ATOM 354 CA SER A 24 -10.163 -6.464 10.802 1.00 0.00 C ATOM 355 C SER A 24 -8.708 -6.093 10.528 1.00 0.00 C ATOM 356 O SER A 24 -8.129 -6.355 9.481 1.00 0.00 O ATOM 357 CB SER A 24 -10.367 -7.928 11.147 1.00 0.00 C ATOM 358 OG SER A 24 -9.759 -8.782 10.211 1.00 0.00 O ATOM 0 H SER A 24 -11.953 -5.822 9.976 1.00 0.00 H new ATOM 0 HA SER A 24 -10.455 -5.906 11.692 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.958 -8.127 12.138 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.434 -8.144 11.194 1.00 0.00 H new ATOM 0 HG SER A 24 -9.658 -8.312 9.357 1.00 0.00 H new ATOM 364 N TYR A 25 -8.196 -5.459 11.590 1.00 0.00 N ATOM 365 CA TYR A 25 -7.680 -4.110 11.462 1.00 0.00 C ATOM 366 C TYR A 25 -6.531 -4.060 10.468 1.00 0.00 C ATOM 367 O TYR A 25 -5.787 -5.004 10.234 1.00 0.00 O ATOM 368 CB TYR A 25 -7.202 -3.602 12.829 1.00 0.00 C ATOM 369 CG TYR A 25 -6.043 -4.426 13.317 1.00 0.00 C ATOM 370 CD1 TYR A 25 -6.268 -5.737 13.871 1.00 0.00 C ATOM 371 CD2 TYR A 25 -4.695 -3.934 13.186 1.00 0.00 C ATOM 372 CE1 TYR A 25 -5.156 -6.563 14.257 1.00 0.00 C ATOM 373 CE2 TYR A 25 -3.580 -4.754 13.581 1.00 0.00 C ATOM 374 CZ TYR A 25 -3.812 -6.071 14.113 1.00 0.00 C ATOM 375 OH TYR A 25 -2.745 -6.863 14.485 1.00 0.00 O ATOM 0 H TYR A 25 -8.133 -5.857 12.527 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.483 -3.471 11.095 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.906 -2.556 12.752 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.019 -3.650 13.548 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.277 -6.101 13.997 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.520 -2.945 12.789 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.330 -7.552 14.655 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.571 -4.382 13.478 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.681 -6.887 15.463 1.00 0.00 H new ATOM 385 N LEU A 26 -6.487 -2.845 9.921 1.00 0.00 N ATOM 386 CA LEU A 26 -5.841 -2.718 8.638 1.00 0.00 C ATOM 387 C LEU A 26 -4.858 -1.551 8.743 1.00 0.00 C ATOM 388 O LEU A 26 -4.742 -0.923 9.789 1.00 0.00 O ATOM 389 CB LEU A 26 -6.954 -2.536 7.599 1.00 0.00 C ATOM 390 CG LEU A 26 -7.089 -1.115 7.055 1.00 0.00 C ATOM 391 CD1 LEU A 26 -6.218 -0.916 5.815 1.00 0.00 C ATOM 392 CD2 LEU A 26 -8.551 -0.811 6.719 1.00 0.00 C ATOM 0 H LEU A 26 -6.869 -1.989 10.324 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.259 -3.587 8.331 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.770 -3.214 6.766 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.903 -2.831 8.047 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.749 -0.426 7.828 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.334 0.104 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.174 -1.093 6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.525 -1.617 5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.632 0.205 6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.905 -1.515 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.159 -0.906 7.619 1.00 0.00 H new ATOM 404 N CYS A 27 -4.161 -1.284 7.628 1.00 0.00 N ATOM 405 CA CYS A 27 -3.296 -0.118 7.684 1.00 0.00 C ATOM 406 C CYS A 27 -3.464 0.731 6.430 1.00 0.00 C ATOM 407 O CYS A 27 -3.409 0.266 5.297 1.00 0.00 O ATOM 408 CB CYS A 27 -1.840 -0.517 7.881 1.00 0.00 C ATOM 409 SG CYS A 27 -1.557 -1.295 9.489 1.00 0.00 S ATOM 0 H CYS A 27 -4.177 -1.811 6.755 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.591 0.480 8.546 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.543 -1.205 7.089 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.207 0.366 7.790 1.00 0.00 H new ATOM 414 N VAL A 28 -3.673 2.014 6.749 1.00 0.00 N ATOM 415 CA VAL A 28 -3.832 3.000 5.702 1.00 0.00 C ATOM 416 C VAL A 28 -2.477 3.261 5.063 1.00 0.00 C ATOM 417 O VAL A 28 -1.436 2.799 5.515 1.00 0.00 O ATOM 418 CB VAL A 28 -4.369 4.330 6.244 1.00 0.00 C ATOM 419 CG1 VAL A 28 -5.846 4.518 5.899 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.137 4.487 7.747 1.00 0.00 C ATOM 0 H VAL A 28 -3.733 2.376 7.701 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.547 2.607 4.980 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.800 5.117 5.749 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.194 5.471 6.298 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -5.970 4.511 4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.428 3.707 6.336 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.536 5.446 8.079 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.641 3.680 8.279 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.068 4.447 7.956 1.00 0.00 H new ATOM 430 N CYS A 29 -2.582 4.039 3.977 1.00 0.00 N ATOM 431 CA CYS A 29 -1.652 5.130 3.827 1.00 0.00 C ATOM 432 C CYS A 29 -2.462 6.414 3.568 1.00 0.00 C ATOM 433 O CYS A 29 -3.507 6.650 4.162 1.00 0.00 O ATOM 434 CB CYS A 29 -0.707 4.731 2.684 1.00 0.00 C ATOM 435 SG CYS A 29 0.721 3.762 3.267 1.00 0.00 S ATOM 0 H CYS A 29 -3.270 3.931 3.232 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.045 5.330 4.710 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.260 4.150 1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.351 5.630 2.180 1.00 0.00 H new ATOM 440 N ALA A 30 -1.901 7.214 2.648 1.00 0.00 N ATOM 441 CA ALA A 30 -2.547 8.447 2.228 1.00 0.00 C ATOM 442 C ALA A 30 -3.874 8.211 1.492 1.00 0.00 C ATOM 443 O ALA A 30 -4.249 8.982 0.617 1.00 0.00 O ATOM 444 CB ALA A 30 -1.601 9.174 1.275 1.00 0.00 C ATOM 0 H ALA A 30 -1.010 7.024 2.190 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.767 9.026 3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.062 10.105 0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.666 9.395 1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.399 8.542 0.410 1.00 0.00 H new ATOM 450 N GLU A 31 -4.557 7.127 1.906 1.00 0.00 N ATOM 451 CA GLU A 31 -4.941 6.047 1.014 1.00 0.00 C ATOM 452 C GLU A 31 -5.357 6.544 -0.382 1.00 0.00 C ATOM 453 O GLU A 31 -5.734 7.691 -0.588 1.00 0.00 O ATOM 454 CB GLU A 31 -6.071 5.269 1.706 1.00 0.00 C ATOM 455 CG GLU A 31 -7.380 5.235 0.915 1.00 0.00 C ATOM 456 CD GLU A 31 -8.472 4.543 1.733 1.00 0.00 C ATOM 457 OE1 GLU A 31 -8.440 4.644 2.958 1.00 0.00 O ATOM 458 OE2 GLU A 31 -9.342 3.912 1.135 1.00 0.00 O ATOM 0 H GLU A 31 -4.853 6.987 2.872 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.084 5.399 0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.739 4.246 1.882 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.260 5.715 2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.690 6.250 0.666 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.231 4.707 -0.027 1.00 0.00 H new ATOM 465 N GLY A 32 -5.290 5.575 -1.317 1.00 0.00 N ATOM 466 CA GLY A 32 -4.576 5.833 -2.564 1.00 0.00 C ATOM 467 C GLY A 32 -3.295 5.004 -2.702 1.00 0.00 C ATOM 468 O GLY A 32 -2.946 4.455 -3.739 1.00 0.00 O ATOM 0 H GLY A 32 -5.705 4.647 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.235 5.617 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.325 6.892 -2.620 1.00 0.00 H new ATOM 472 N PHE A 33 -2.644 5.019 -1.547 1.00 0.00 N ATOM 473 CA PHE A 33 -1.619 4.104 -1.116 1.00 0.00 C ATOM 474 C PHE A 33 -2.297 3.065 -0.207 1.00 0.00 C ATOM 475 O PHE A 33 -2.911 3.386 0.804 1.00 0.00 O ATOM 476 CB PHE A 33 -0.554 4.983 -0.434 1.00 0.00 C ATOM 477 CG PHE A 33 0.583 5.304 -1.355 1.00 0.00 C ATOM 478 CD1 PHE A 33 0.532 6.487 -2.172 1.00 0.00 C ATOM 479 CD2 PHE A 33 1.750 4.459 -1.399 1.00 0.00 C ATOM 480 CE1 PHE A 33 1.652 6.847 -3.000 1.00 0.00 C ATOM 481 CE2 PHE A 33 2.871 4.815 -2.227 1.00 0.00 C ATOM 482 CZ PHE A 33 2.824 6.013 -3.024 1.00 0.00 C ATOM 0 H PHE A 33 -2.840 5.728 -0.840 1.00 0.00 H new ATOM 0 HA PHE A 33 -1.125 3.535 -1.903 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.014 5.909 -0.090 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.172 4.470 0.449 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.352 7.108 -2.164 1.00 0.00 H new ATOM 0 HD2 PHE A 33 1.783 3.555 -0.808 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.613 7.742 -3.603 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.747 4.184 -2.251 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.668 6.286 -3.640 1.00 0.00 H new ATOM 492 N ALA A 34 -2.161 1.803 -0.664 1.00 0.00 N ATOM 493 CA ALA A 34 -2.979 0.745 -0.089 1.00 0.00 C ATOM 494 C ALA A 34 -2.565 -0.621 -0.661 1.00 0.00 C ATOM 495 O ALA A 34 -2.037 -0.728 -1.759 1.00 0.00 O ATOM 496 CB ALA A 34 -4.450 1.007 -0.413 1.00 0.00 C ATOM 0 H ALA A 34 -1.517 1.511 -1.399 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.834 0.734 0.991 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.064 0.215 0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.750 1.967 0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.587 1.025 -1.494 1.00 0.00 H new ATOM 502 N PRO A 35 -2.847 -1.668 0.145 1.00 0.00 N ATOM 503 CA PRO A 35 -1.895 -2.738 0.416 1.00 0.00 C ATOM 504 C PRO A 35 -1.356 -3.420 -0.845 1.00 0.00 C ATOM 505 O PRO A 35 -1.975 -4.307 -1.420 1.00 0.00 O ATOM 506 CB PRO A 35 -2.659 -3.747 1.278 1.00 0.00 C ATOM 507 CG PRO A 35 -4.058 -3.167 1.532 1.00 0.00 C ATOM 508 CD PRO A 35 -4.143 -1.836 0.781 1.00 0.00 C ATOM 0 HA PRO A 35 -1.012 -2.330 0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -2.729 -4.710 0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.138 -3.919 2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -4.828 -3.855 1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -4.224 -3.017 2.599 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -4.944 -1.852 0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -4.355 -1.013 1.463 1.00 0.00 H new ATOM 516 N ILE A 36 -0.156 -2.938 -1.222 1.00 0.00 N ATOM 517 CA ILE A 36 0.690 -3.724 -2.110 1.00 0.00 C ATOM 518 C ILE A 36 0.621 -5.235 -1.796 1.00 0.00 C ATOM 519 O ILE A 36 -0.049 -5.995 -2.485 1.00 0.00 O ATOM 520 CB ILE A 36 2.093 -3.117 -2.166 1.00 0.00 C ATOM 521 CG1 ILE A 36 3.158 -4.121 -2.588 1.00 0.00 C ATOM 522 CG2 ILE A 36 2.468 -2.337 -0.897 1.00 0.00 C ATOM 523 CD1 ILE A 36 4.103 -4.400 -1.446 1.00 0.00 C ATOM 0 H ILE A 36 0.230 -2.039 -0.933 1.00 0.00 H new ATOM 0 HA ILE A 36 0.307 -3.669 -3.129 1.00 0.00 H new ATOM 0 HB ILE A 36 2.058 -2.373 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.685 -5.048 -2.911 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.714 -3.733 -3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.475 -1.933 -1.003 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.762 -1.519 -0.751 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.433 -3.005 -0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 36 4.857 -5.119 -1.765 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.591 -3.474 -1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.545 -4.809 -0.604 1.00 0.00 H new ATOM 535 N PRO A 37 1.346 -5.632 -0.728 1.00 0.00 N ATOM 536 CA PRO A 37 2.394 -6.642 -0.789 1.00 0.00 C ATOM 537 C PRO A 37 1.767 -8.035 -0.740 1.00 0.00 C ATOM 538 O PRO A 37 0.566 -8.212 -0.902 1.00 0.00 O ATOM 539 CB PRO A 37 3.233 -6.416 0.478 1.00 0.00 C ATOM 540 CG PRO A 37 2.407 -5.444 1.355 1.00 0.00 C ATOM 541 CD PRO A 37 1.112 -5.126 0.604 1.00 0.00 C ATOM 0 HA PRO A 37 2.986 -6.570 -1.701 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.416 -7.355 1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.207 -5.992 0.233 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.187 -5.895 2.323 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.970 -4.531 1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.252 -5.609 1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 37 0.909 -4.055 0.594 1.00 0.00 H new ATOM 549 N HIS A 38 2.670 -9.005 -0.506 1.00 0.00 N ATOM 550 CA HIS A 38 2.687 -9.765 0.742 1.00 0.00 C ATOM 551 C HIS A 38 1.503 -9.450 1.645 1.00 0.00 C ATOM 552 O HIS A 38 0.609 -10.248 1.898 1.00 0.00 O ATOM 553 CB HIS A 38 4.006 -9.604 1.520 1.00 0.00 C ATOM 554 CG HIS A 38 5.215 -9.305 0.673 1.00 0.00 C ATOM 555 ND1 HIS A 38 5.354 -9.627 -0.753 1.00 0.00 N ATOM 556 CD2 HIS A 38 6.355 -8.702 1.053 1.00 0.00 C ATOM 557 CE1 HIS A 38 6.568 -9.183 -1.115 1.00 0.00 C ATOM 558 NE2 HIS A 38 7.259 -8.624 -0.107 1.00 0.00 N ATOM 0 H HIS A 38 3.395 -9.276 -1.170 1.00 0.00 H new ATOM 0 HA HIS A 38 2.603 -10.808 0.435 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.885 -8.802 2.248 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.193 -10.519 2.082 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.572 -8.335 2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.953 -9.267 -2.121 1.00 0.00 H new ATOM 0 HE2 HIS A 38 8.200 -8.233 -0.138 1.00 0.00 H new ATOM 566 N GLU A 39 1.613 -8.206 2.093 1.00 0.00 N ATOM 567 CA GLU A 39 1.545 -7.964 3.523 1.00 0.00 C ATOM 568 C GLU A 39 0.342 -7.077 3.847 1.00 0.00 C ATOM 569 O GLU A 39 -0.026 -6.182 3.098 1.00 0.00 O ATOM 570 CB GLU A 39 2.846 -7.324 4.027 1.00 0.00 C ATOM 571 CG GLU A 39 3.643 -8.300 4.886 1.00 0.00 C ATOM 572 CD GLU A 39 3.879 -7.729 6.286 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.903 -7.469 6.989 1.00 0.00 O ATOM 574 OE2 GLU A 39 5.038 -7.548 6.658 1.00 0.00 O ATOM 0 H GLU A 39 1.745 -7.379 1.511 1.00 0.00 H new ATOM 0 HA GLU A 39 1.421 -8.919 4.034 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.450 -7.005 3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.614 -6.430 4.607 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.107 -9.246 4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.600 -8.512 4.409 1.00 0.00 H new ATOM 581 N PRO A 40 -0.252 -7.375 5.021 1.00 0.00 N ATOM 582 CA PRO A 40 -0.922 -6.364 5.817 1.00 0.00 C ATOM 583 C PRO A 40 0.075 -5.338 6.355 1.00 0.00 C ATOM 584 O PRO A 40 0.612 -5.477 7.447 1.00 0.00 O ATOM 585 CB PRO A 40 -1.567 -7.125 6.979 1.00 0.00 C ATOM 586 CG PRO A 40 -1.189 -8.606 6.821 1.00 0.00 C ATOM 587 CD PRO A 40 -0.312 -8.719 5.571 1.00 0.00 C ATOM 0 HA PRO A 40 -1.653 -5.813 5.225 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.214 -6.738 7.935 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.650 -7.001 6.966 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.653 -8.962 7.701 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.082 -9.222 6.721 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.683 -9.086 5.821 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.739 -9.419 4.853 1.00 0.00 H new ATOM 595 N HIS A 41 0.291 -4.306 5.518 1.00 0.00 N ATOM 596 CA HIS A 41 0.146 -2.976 6.091 1.00 0.00 C ATOM 597 C HIS A 41 0.109 -1.901 5.007 1.00 0.00 C ATOM 598 O HIS A 41 -0.756 -1.037 4.926 1.00 0.00 O ATOM 599 CB HIS A 41 1.264 -2.699 7.111 1.00 0.00 C ATOM 600 CG HIS A 41 2.616 -3.262 6.748 1.00 0.00 C ATOM 601 ND1 HIS A 41 2.889 -4.629 6.276 1.00 0.00 N ATOM 602 CD2 HIS A 41 3.801 -2.626 6.794 1.00 0.00 C ATOM 603 CE1 HIS A 41 4.209 -4.694 6.055 1.00 0.00 C ATOM 604 NE2 HIS A 41 4.854 -3.548 6.333 1.00 0.00 N ATOM 0 H HIS A 41 0.544 -4.361 4.531 1.00 0.00 H new ATOM 0 HA HIS A 41 -0.809 -2.940 6.615 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.359 -1.621 7.238 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.964 -3.109 8.076 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.955 -1.607 7.116 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.706 -5.580 5.689 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.852 -3.358 6.244 1.00 0.00 H new ATOM 612 N ARG A 42 1.147 -2.077 4.202 1.00 0.00 N ATOM 613 CA ARG A 42 1.631 -1.092 3.263 1.00 0.00 C ATOM 614 C ARG A 42 0.536 -0.620 2.319 1.00 0.00 C ATOM 615 O ARG A 42 -0.654 -0.864 2.474 1.00 0.00 O ATOM 616 CB ARG A 42 2.733 -1.741 2.432 1.00 0.00 C ATOM 617 CG ARG A 42 3.889 -2.155 3.324 1.00 0.00 C ATOM 618 CD ARG A 42 4.551 -3.449 2.858 1.00 0.00 C ATOM 619 NE ARG A 42 5.878 -3.562 3.433 1.00 0.00 N ATOM 620 CZ ARG A 42 6.833 -4.190 2.724 1.00 0.00 C ATOM 621 NH1 ARG A 42 6.496 -5.043 1.761 1.00 0.00 N ATOM 622 NH2 ARG A 42 8.116 -3.957 2.989 1.00 0.00 N ATOM 0 H ARG A 42 1.689 -2.941 4.189 1.00 0.00 H new ATOM 0 HA ARG A 42 1.991 -0.228 3.822 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.338 -2.612 1.909 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.083 -1.043 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.632 -1.357 3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.529 -2.282 4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.944 -4.305 3.153 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.615 -3.463 1.770 1.00 0.00 H new ATOM 0 HE ARG A 42 6.082 -3.174 4.354 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.512 -5.222 1.559 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.221 -5.519 1.224 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.373 -3.303 3.728 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.842 -4.432 2.453 1.00 0.00 H new ATOM 636 N CYS A 43 1.096 0.121 1.356 1.00 0.00 N ATOM 637 CA CYS A 43 0.262 0.764 0.375 1.00 0.00 C ATOM 638 C CYS A 43 0.745 0.603 -1.059 1.00 0.00 C ATOM 639 O CYS A 43 0.015 0.311 -1.997 1.00 0.00 O ATOM 640 CB CYS A 43 0.209 2.228 0.715 1.00 0.00 C ATOM 641 SG CYS A 43 1.607 2.959 1.597 1.00 0.00 S ATOM 0 H CYS A 43 2.098 0.279 1.248 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.717 0.286 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.079 2.780 -0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.686 2.397 1.314 1.00 0.00 H new ATOM 646 N GLN A 44 2.053 0.835 -1.107 1.00 0.00 N ATOM 647 CA GLN A 44 2.778 1.166 -2.323 1.00 0.00 C ATOM 648 C GLN A 44 1.833 1.393 -3.507 1.00 0.00 C ATOM 649 O GLN A 44 1.162 0.494 -4.000 1.00 0.00 O ATOM 650 CB GLN A 44 3.782 0.065 -2.633 1.00 0.00 C ATOM 651 CG GLN A 44 4.461 0.235 -3.993 1.00 0.00 C ATOM 652 CD GLN A 44 4.779 -1.145 -4.571 1.00 0.00 C ATOM 653 OE1 GLN A 44 3.676 -1.852 -4.875 1.00 0.00 O flip ATOM 654 NE2 GLN A 44 5.931 -1.534 -4.725 1.00 0.00 N flip ATOM 0 H GLN A 44 2.650 0.796 -0.281 1.00 0.00 H new ATOM 0 HA GLN A 44 3.310 2.103 -2.159 1.00 0.00 H new ATOM 0 HB2 GLN A 44 4.544 0.047 -1.854 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.274 -0.899 -2.605 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.810 0.786 -4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.376 0.818 -3.886 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.712 -0.931 -4.467 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.109 -2.461 -5.111 1.00 0.00 H new ATOM 663 N MET A 45 1.860 2.669 -3.928 1.00 0.00 N ATOM 664 CA MET A 45 0.636 3.337 -4.358 1.00 0.00 C ATOM 665 C MET A 45 -0.350 2.339 -4.971 1.00 0.00 C ATOM 666 O MET A 45 -0.113 1.838 -6.063 1.00 0.00 O ATOM 667 CB MET A 45 0.960 4.387 -5.425 1.00 0.00 C ATOM 668 CG MET A 45 1.928 3.867 -6.493 1.00 0.00 C ATOM 669 SD MET A 45 1.161 3.878 -8.120 1.00 0.00 S ATOM 670 CE MET A 45 2.457 3.041 -9.049 1.00 0.00 C ATOM 0 H MET A 45 2.702 3.243 -3.977 1.00 0.00 H new ATOM 0 HA MET A 45 0.191 3.802 -3.478 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.036 4.709 -5.904 1.00 0.00 H new ATOM 0 HB3 MET A 45 1.393 5.265 -4.945 1.00 0.00 H new ATOM 0 HG2 MET A 45 2.826 4.485 -6.506 1.00 0.00 H new ATOM 0 HG3 MET A 45 2.242 2.854 -6.242 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.014 2.505 -9.888 1.00 0.00 H new ATOM 0 HE2 MET A 45 3.169 3.776 -9.423 1.00 0.00 H new ATOM 0 HE3 MET A 45 2.973 2.335 -8.398 1.00 0.00 H new ATOM 680 N PHE A 46 -1.453 2.114 -4.210 1.00 0.00 N ATOM 681 CA PHE A 46 -2.336 0.975 -4.413 1.00 0.00 C ATOM 682 C PHE A 46 -2.127 0.337 -5.802 1.00 0.00 C ATOM 683 O PHE A 46 -2.817 0.594 -6.780 1.00 0.00 O ATOM 684 CB PHE A 46 -3.767 1.439 -4.058 1.00 0.00 C ATOM 685 CG PHE A 46 -4.773 1.420 -5.175 1.00 0.00 C ATOM 686 CD1 PHE A 46 -5.314 0.178 -5.665 1.00 0.00 C ATOM 687 CD2 PHE A 46 -5.207 2.661 -5.767 1.00 0.00 C ATOM 688 CE1 PHE A 46 -6.281 0.175 -6.730 1.00 0.00 C ATOM 689 CE2 PHE A 46 -6.172 2.662 -6.834 1.00 0.00 C ATOM 690 CZ PHE A 46 -6.710 1.418 -7.313 1.00 0.00 C ATOM 0 H PHE A 46 -1.739 2.725 -3.445 1.00 0.00 H new ATOM 0 HA PHE A 46 -2.107 0.140 -3.750 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.140 0.808 -3.251 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -3.710 2.455 -3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.992 -0.757 -5.230 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.805 3.596 -5.407 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.684 -0.759 -7.091 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.491 3.595 -7.274 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.437 1.417 -8.112 1.00 0.00 H new ATOM 700 N CYS A 47 -1.069 -0.496 -5.808 0.60 0.34 N ATOM 701 CA CYS A 47 -0.302 -0.611 -7.035 0.80 0.59 C ATOM 702 C CYS A 47 -0.655 -1.931 -7.723 1.30 0.67 C ATOM 703 O CYS A 47 0.115 -2.884 -7.738 1.90 0.91 O ATOM 704 CB CYS A 47 1.199 -0.538 -6.743 0.60 0.04 C ATOM 705 SG CYS A 47 2.189 -1.381 -8.000 1.30 0.09 S ATOM 0 H CYS A 47 -0.749 -1.063 -5.022 0.60 0.34 H new ATOM 0 HA CYS A 47 -0.552 0.219 -7.696 0.80 0.59 H new ATOM 0 HB2 CYS A 47 1.504 0.507 -6.685 0.60 0.04 H new ATOM 0 HB3 CYS A 47 1.399 -0.983 -5.768 0.60 0.04 H new ATOM 710 N ASN A 48 -1.878 -1.915 -8.283 1.70 0.68 N ATOM 711 CA ASN A 48 -2.962 -2.587 -7.592 2.30 0.15 C ATOM 712 C ASN A 48 -2.539 -4.012 -7.225 1.90 0.99 C ATOM 713 O ASN A 48 -2.076 -4.289 -6.125 2.30 0.81 O ATOM 714 CB ASN A 48 -4.199 -2.609 -8.492 3.00 0.40 C ATOM 715 CG ASN A 48 -5.208 -3.647 -7.992 3.70 0.96 C ATOM 716 OD1 ASN A 48 -5.663 -4.514 -8.728 4.40 0.38 O ATOM 717 ND2 ASN A 48 -5.519 -3.492 -6.692 4.10 0.67 N ATOM 0 H ASN A 48 -2.122 -1.466 -9.166 1.70 0.68 H new ATOM 0 HA ASN A 48 -3.201 -2.051 -6.674 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -4.662 -1.622 -8.508 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -3.907 -2.841 -9.516 3.00 0.40 H new ATOM 0 HD21 ASN A 48 -6.182 -4.127 -6.247 4.10 0.67 H new ATOM 0 HD22 ASN A 48 -5.091 -2.740 -6.151 4.10 0.67 H new ATOM 723 N GLN A 49 -2.734 -4.890 -8.225 2.00 0.52 N ATOM 724 CA GLN A 49 -1.638 -5.132 -9.143 2.00 0.59 C ATOM 725 C GLN A 49 -2.179 -5.714 -10.450 1.80 0.11 C ATOM 726 O GLN A 49 -2.977 -6.644 -10.464 2.20 0.31 O ATOM 727 CB GLN A 49 -0.636 -6.098 -8.508 2.20 0.61 C ATOM 728 CG GLN A 49 -1.095 -7.553 -8.620 2.70 0.04 C ATOM 729 CD GLN A 49 -2.349 -7.768 -7.771 3.40 0.16 C ATOM 730 OE1 GLN A 49 -3.436 -8.022 -8.275 3.70 0.55 O ATOM 731 NE2 GLN A 49 -2.117 -7.647 -6.451 4.00 0.27 N ATOM 0 H GLN A 49 -3.593 -5.411 -8.403 2.00 0.52 H new ATOM 0 HA GLN A 49 -1.132 -4.191 -9.359 2.00 0.59 H new ATOM 0 HB2 GLN A 49 0.334 -5.985 -8.993 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -0.499 -5.840 -7.458 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -1.303 -7.799 -9.661 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -0.301 -8.221 -8.287 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -1.178 -7.433 -6.116 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -2.880 -7.769 -5.786 4.00 0.27 H new ATOM 740 N THR A 50 -1.687 -5.100 -11.541 1.70 0.28 N ATOM 741 CA THR A 50 -1.647 -5.841 -12.786 1.80 0.04 C ATOM 742 C THR A 50 -0.219 -5.838 -13.340 1.50 0.34 C ATOM 743 O THR A 50 0.023 -5.555 -14.507 2.20 0.08 O ATOM 744 CB THR A 50 -2.615 -5.206 -13.785 1.90 0.49 C ATOM 745 OG1 THR A 50 -3.936 -5.491 -13.398 2.20 0.18 O ATOM 746 CG2 THR A 50 -2.383 -5.708 -15.210 2.30 0.14 C ATOM 0 H THR A 50 -1.332 -4.144 -11.577 1.70 0.28 H new ATOM 0 HA THR A 50 -1.949 -6.874 -12.612 1.80 0.04 H new ATOM 0 HB THR A 50 -2.439 -4.130 -13.781 1.90 0.49 H new ATOM 0 HG1 THR A 50 -3.936 -5.889 -12.503 2.20 0.18 H new ATOM 0 HG21 THR A 50 -3.093 -5.230 -15.884 2.30 0.14 H new ATOM 0 HG22 THR A 50 -1.367 -5.464 -15.521 2.30 0.14 H new ATOM 0 HG23 THR A 50 -2.523 -6.788 -15.242 2.30 0.14 H new ATOM 754 N ALA A 51 0.703 -6.175 -12.418 0.80 0.30 N ATOM 755 CA ALA A 51 1.904 -5.369 -12.258 0.60 0.51 C ATOM 756 C ALA A 51 1.610 -3.888 -12.515 0.60 0.98 C ATOM 757 O ALA A 51 0.861 -3.516 -13.409 1.10 0.12 O ATOM 758 CB ALA A 51 3.002 -5.853 -13.206 0.70 0.54 C ATOM 0 H ALA A 51 0.634 -6.979 -11.794 0.80 0.30 H new ATOM 0 HA ALA A 51 2.247 -5.480 -11.229 0.60 0.51 H new ATOM 0 HB1 ALA A 51 3.893 -5.240 -13.074 0.70 0.54 H new ATOM 0 HB2 ALA A 51 3.241 -6.893 -12.985 0.70 0.54 H new ATOM 0 HB3 ALA A 51 2.655 -5.772 -14.236 0.70 0.54 H new ATOM 764 N CYS A 52 2.265 -3.079 -11.665 0.70 0.27 N ATOM 765 CA CYS A 52 2.408 -1.682 -12.021 0.80 0.02 C ATOM 766 C CYS A 52 3.271 -1.552 -13.279 0.80 0.59 C ATOM 767 O CYS A 52 2.779 -1.416 -14.392 1.20 0.63 O ATOM 768 CB CYS A 52 3.034 -0.926 -10.851 0.90 0.08 C ATOM 769 SG CYS A 52 1.802 -0.298 -9.685 1.00 0.07 S ATOM 0 H CYS A 52 2.679 -3.359 -10.776 0.70 0.27 H new ATOM 0 HA CYS A 52 1.429 -1.252 -12.234 0.80 0.02 H new ATOM 0 HB2 CYS A 52 3.723 -1.586 -10.324 0.90 0.08 H new ATOM 0 HB3 CYS A 52 3.622 -0.093 -11.235 0.90 0.08 H new ATOM 774 N PRO A 53 4.596 -1.602 -13.026 0.60 0.92 N ATOM 775 CA PRO A 53 5.459 -0.439 -13.139 0.70 0.78 C ATOM 776 C PRO A 53 5.537 0.102 -14.566 0.80 0.36 C ATOM 777 O PRO A 53 5.309 -0.604 -15.541 1.60 0.16 O ATOM 778 CB PRO A 53 6.843 -0.912 -12.692 0.90 0.47 C ATOM 779 CG PRO A 53 6.715 -2.394 -12.314 0.90 0.25 C ATOM 780 CD PRO A 53 5.266 -2.811 -12.580 0.80 0.10 C ATOM 0 HA PRO A 53 5.068 0.377 -12.531 0.70 0.78 H new ATOM 0 HB2 PRO A 53 7.572 -0.780 -13.492 0.90 0.47 H new ATOM 0 HB3 PRO A 53 7.194 -0.327 -11.842 0.90 0.47 H new ATOM 0 HG2 PRO A 53 7.403 -3.001 -12.902 0.90 0.25 H new ATOM 0 HG3 PRO A 53 6.972 -2.546 -11.266 0.90 0.25 H new ATOM 0 HD2 PRO A 53 5.214 -3.592 -13.338 0.80 0.10 H new ATOM 0 HD3 PRO A 53 4.800 -3.210 -11.679 0.80 0.10 H new ATOM 788 N ALA A 54 5.866 1.407 -14.597 0.80 0.74 N ATOM 789 CA ALA A 54 5.362 2.215 -15.691 0.80 0.17 C ATOM 790 C ALA A 54 5.776 1.629 -17.039 0.90 0.45 C ATOM 791 O ALA A 54 6.454 0.614 -17.140 1.50 0.03 O ATOM 792 CB ALA A 54 5.906 3.639 -15.585 0.80 0.60 C ATOM 0 H ALA A 54 6.446 1.892 -13.912 0.80 0.74 H new ATOM 0 HA ALA A 54 4.274 2.225 -15.625 0.80 0.17 H new ATOM 0 HB1 ALA A 54 5.522 4.238 -16.411 0.80 0.60 H new ATOM 0 HB2 ALA A 54 5.590 4.080 -14.640 0.80 0.60 H new ATOM 0 HB3 ALA A 54 6.995 3.617 -15.629 0.80 0.60 H new ATOM 912 N CYS A 64 1.097 5.820 -14.609 0.60 0.34 N ATOM 913 CA CYS A 64 1.979 5.915 -13.464 0.50 0.39 C ATOM 914 C CYS A 64 1.183 6.374 -12.238 0.50 0.96 C ATOM 915 O CYS A 64 1.159 7.546 -11.880 1.10 0.78 O ATOM 916 CB CYS A 64 3.125 6.886 -13.770 0.50 0.91 C ATOM 917 SG CYS A 64 2.882 7.834 -15.298 1.30 0.16 S ATOM 0 HA CYS A 64 2.409 4.936 -13.250 0.50 0.39 H new ATOM 0 HB2 CYS A 64 3.236 7.579 -12.936 0.50 0.91 H new ATOM 0 HB3 CYS A 64 4.056 6.325 -13.844 0.50 0.91 H new ATOM 0 HG CYS A 64 1.832 7.390 -15.922 1.30 0.16 H new ATOM 922 N GLU A 65 0.540 5.361 -11.628 1.00 0.55 N ATOM 923 CA GLU A 65 -0.479 5.664 -10.626 1.10 0.55 C ATOM 924 C GLU A 65 0.072 6.200 -9.293 1.00 0.55 C ATOM 925 O GLU A 65 -0.641 6.318 -8.303 1.10 0.86 O ATOM 926 CB GLU A 65 -1.232 4.384 -10.312 1.30 0.12 C ATOM 927 CG GLU A 65 -2.738 4.619 -10.290 1.50 0.91 C ATOM 928 CD GLU A 65 -3.481 3.329 -10.640 1.90 0.08 C ATOM 929 OE1 GLU A 65 -2.837 2.386 -11.096 1.90 0.98 O ATOM 930 OE2 GLU A 65 -4.695 3.282 -10.450 2.40 0.61 O ATOM 0 H GLU A 65 0.702 4.370 -11.805 1.00 0.55 H new ATOM 0 HA GLU A 65 -1.103 6.447 -11.058 1.10 0.55 H new ATOM 0 HB2 GLU A 65 -0.991 3.626 -11.057 1.30 0.12 H new ATOM 0 HB3 GLU A 65 -0.908 3.996 -9.346 1.30 0.12 H new ATOM 0 HG2 GLU A 65 -3.044 4.967 -9.304 1.50 0.91 H new ATOM 0 HG3 GLU A 65 -3.001 5.403 -11.000 1.50 0.91 H new ATOM 937 N CYS A 66 1.368 6.509 -9.341 1.00 0.38 N ATOM 938 CA CYS A 66 2.134 6.880 -8.188 1.00 0.24 C ATOM 939 C CYS A 66 1.493 8.142 -7.593 0.90 0.42 C ATOM 940 O CYS A 66 0.393 8.525 -7.971 1.10 0.48 O ATOM 941 CB CYS A 66 3.553 7.101 -8.726 1.20 0.39 C ATOM 942 SG CYS A 66 4.727 5.733 -8.486 1.70 0.56 S ATOM 0 H CYS A 66 1.909 6.503 -10.206 1.00 0.38 H new ATOM 0 HA CYS A 66 2.162 6.142 -7.386 1.00 0.24 H new ATOM 0 HB2 CYS A 66 3.485 7.311 -9.793 1.20 0.39 H new ATOM 0 HB3 CYS A 66 3.964 7.992 -8.251 1.20 0.39 H new ATOM 947 N PRO A 67 2.216 8.777 -6.643 0.80 0.82 N ATOM 948 CA PRO A 67 2.000 10.182 -6.343 0.90 0.67 C ATOM 949 C PRO A 67 2.049 11.051 -7.602 0.90 0.84 C ATOM 950 O PRO A 67 2.482 10.614 -8.660 1.30 0.77 O ATOM 951 CB PRO A 67 3.108 10.560 -5.355 0.90 0.15 C ATOM 952 CG PRO A 67 3.813 9.256 -4.953 0.80 0.58 C ATOM 953 CD PRO A 67 3.224 8.135 -5.815 0.80 0.01 C ATOM 0 HA PRO A 67 1.009 10.349 -5.922 0.90 0.67 H new ATOM 0 HB2 PRO A 67 3.813 11.254 -5.813 0.90 0.15 H new ATOM 0 HB3 PRO A 67 2.691 11.059 -4.480 0.90 0.15 H new ATOM 0 HG2 PRO A 67 4.889 9.337 -5.110 0.80 0.58 H new ATOM 0 HG3 PRO A 67 3.660 9.047 -3.894 0.80 0.58 H new ATOM 0 HD2 PRO A 67 3.993 7.664 -6.427 0.80 0.01 H new ATOM 0 HD3 PRO A 67 2.785 7.353 -5.196 0.80 0.01 H new ATOM 961 N GLU A 68 1.563 12.292 -7.401 1.20 0.23 N ATOM 962 CA GLU A 68 0.975 13.048 -8.498 1.20 0.62 C ATOM 963 C GLU A 68 1.888 13.065 -9.728 1.10 0.08 C ATOM 964 O GLU A 68 2.701 13.965 -9.898 1.20 0.80 O ATOM 965 CB GLU A 68 0.755 14.493 -8.043 1.50 0.98 C ATOM 966 CG GLU A 68 1.993 15.072 -7.355 2.10 0.37 C ATOM 967 CD GLU A 68 1.789 16.560 -7.054 2.80 0.88 C ATOM 968 OE1 GLU A 68 1.359 17.289 -7.947 3.40 0.49 O ATOM 969 OE2 GLU A 68 2.064 16.972 -5.928 3.30 0.98 O ATOM 0 H GLU A 68 1.570 12.775 -6.503 1.20 0.23 H new ATOM 0 HA GLU A 68 0.034 12.569 -8.770 1.20 0.62 H new ATOM 0 HB2 GLU A 68 0.498 15.109 -8.904 1.50 0.98 H new ATOM 0 HB3 GLU A 68 -0.092 14.533 -7.358 1.50 0.98 H new ATOM 0 HG2 GLU A 68 2.189 14.531 -6.429 2.10 0.37 H new ATOM 0 HG3 GLU A 68 2.867 14.940 -7.993 2.10 0.37 H new ATOM 976 N GLY A 69 1.697 12.042 -10.579 1.20 0.53 N ATOM 977 CA GLY A 69 2.639 11.902 -11.672 1.50 0.14 C ATOM 978 C GLY A 69 3.930 11.225 -11.198 1.20 0.71 C ATOM 979 O GLY A 69 4.484 10.366 -11.872 1.40 0.85 O ATOM 0 H GLY A 69 0.949 11.350 -10.531 1.20 0.53 H new ATOM 0 HA2 GLY A 69 2.189 11.315 -12.473 1.50 0.14 H new ATOM 0 HA3 GLY A 69 2.869 12.883 -12.087 1.50 0.14 H new ATOM 983 N TYR A 70 4.374 11.664 -10.002 0.90 0.40 N ATOM 984 CA TYR A 70 5.369 12.726 -9.910 0.80 0.02 C ATOM 985 C TYR A 70 6.281 12.747 -11.147 0.80 0.39 C ATOM 986 O TYR A 70 6.290 11.828 -11.955 1.10 0.70 O ATOM 987 CB TYR A 70 6.195 12.509 -8.640 0.60 0.59 C ATOM 988 CG TYR A 70 6.339 13.768 -7.837 0.70 0.70 C ATOM 989 CD1 TYR A 70 5.273 14.201 -6.970 1.30 0.26 C ATOM 990 CD2 TYR A 70 7.544 14.551 -7.927 1.50 0.69 C ATOM 991 CE1 TYR A 70 5.409 15.409 -6.200 1.40 0.00 C ATOM 992 CE2 TYR A 70 7.683 15.760 -7.159 1.70 0.36 C ATOM 993 CZ TYR A 70 6.614 16.189 -6.296 1.10 0.63 C ATOM 994 OH TYR A 70 6.745 17.351 -5.563 1.30 0.94 O ATOM 0 H TYR A 70 4.058 11.299 -9.104 0.90 0.40 H new ATOM 0 HA TYR A 70 4.862 13.690 -9.867 0.80 0.02 H new ATOM 0 HB2 TYR A 70 5.722 11.741 -8.028 0.60 0.59 H new ATOM 0 HB3 TYR A 70 7.183 12.137 -8.910 0.60 0.59 H new ATOM 0 HD1 TYR A 70 4.368 13.616 -6.898 1.30 0.26 H new ATOM 0 HD2 TYR A 70 8.347 14.230 -8.574 1.50 0.69 H new ATOM 0 HE1 TYR A 70 4.608 15.730 -5.551 1.40 0.00 H new ATOM 0 HE2 TYR A 70 8.588 16.345 -7.230 1.70 0.36 H new ATOM 0 HH TYR A 70 7.620 17.755 -5.743 1.30 0.94 H new ATOM 1004 N ILE A 71 7.036 13.857 -11.239 0.90 0.11 N ATOM 1005 CA ILE A 71 8.378 13.750 -11.793 1.00 0.57 C ATOM 1006 C ILE A 71 9.118 12.587 -11.111 0.90 0.28 C ATOM 1007 O ILE A 71 9.064 12.441 -9.897 0.90 0.57 O ATOM 1008 CB ILE A 71 9.108 15.091 -11.614 1.20 0.59 C ATOM 1009 CG1 ILE A 71 9.586 15.631 -12.963 1.40 0.18 C ATOM 1010 CG2 ILE A 71 10.273 15.020 -10.621 1.80 0.47 C ATOM 1011 CD1 ILE A 71 11.092 15.444 -13.157 1.80 0.87 C ATOM 0 H ILE A 71 6.749 14.792 -10.949 0.90 0.11 H new ATOM 0 HA ILE A 71 8.339 13.535 -12.861 1.00 0.57 H new ATOM 0 HB ILE A 71 8.379 15.780 -11.187 1.20 0.59 H new ATOM 0 HG12 ILE A 71 9.052 15.123 -13.766 1.40 0.18 H new ATOM 0 HG13 ILE A 71 9.340 16.690 -13.037 1.40 0.18 H new ATOM 0 HG21 ILE A 71 10.744 16.000 -10.542 1.80 0.47 H new ATOM 0 HG22 ILE A 71 9.899 14.717 -9.643 1.80 0.47 H new ATOM 0 HG23 ILE A 71 11.005 14.292 -10.971 1.80 0.47 H new ATOM 0 HD11 ILE A 71 11.386 15.842 -14.128 1.80 0.87 H new ATOM 0 HD12 ILE A 71 11.629 15.974 -12.370 1.80 0.87 H new ATOM 0 HD13 ILE A 71 11.336 14.383 -13.111 1.80 0.87 H new ATOM 1023 N LEU A 72 9.828 11.786 -11.937 0.80 0.65 N ATOM 1024 CA LEU A 72 9.296 10.458 -12.220 0.80 0.26 C ATOM 1025 C LEU A 72 8.125 10.567 -13.197 0.80 0.77 C ATOM 1026 O LEU A 72 7.801 11.633 -13.704 0.90 0.79 O ATOM 1027 CB LEU A 72 8.851 9.792 -10.909 0.80 0.93 C ATOM 1028 CG LEU A 72 9.170 8.306 -10.752 0.70 0.12 C ATOM 1029 CD1 LEU A 72 7.906 7.503 -10.438 0.70 0.97 C ATOM 1030 CD2 LEU A 72 9.877 7.749 -11.974 0.60 0.69 C ATOM 0 H LEU A 72 10.712 12.023 -12.388 0.80 0.65 H new ATOM 0 HA LEU A 72 10.071 9.843 -12.678 0.80 0.26 H new ATOM 0 HB2 LEU A 72 9.313 10.329 -10.081 0.80 0.93 H new ATOM 0 HB3 LEU A 72 7.773 9.921 -10.810 0.80 0.93 H new ATOM 0 HG LEU A 72 9.853 8.209 -9.908 0.70 0.12 H new ATOM 0 HD11 LEU A 72 8.162 6.449 -10.331 0.70 0.97 H new ATOM 0 HD12 LEU A 72 7.466 7.865 -9.509 0.70 0.97 H new ATOM 0 HD13 LEU A 72 7.188 7.622 -11.250 0.70 0.97 H new ATOM 0 HD21 LEU A 72 10.086 6.690 -11.822 0.60 0.69 H new ATOM 0 HD22 LEU A 72 9.240 7.871 -12.850 0.60 0.69 H new ATOM 0 HD23 LEU A 72 10.813 8.285 -12.129 0.60 0.69 H new ATOM 1042 N ASP A 73 7.524 9.390 -13.454 0.90 0.14 N ATOM 1043 CA ASP A 73 7.259 8.993 -14.831 1.00 0.97 C ATOM 1044 C ASP A 73 8.181 7.839 -15.230 1.20 0.77 C ATOM 1045 O ASP A 73 9.386 7.866 -15.014 1.70 0.24 O ATOM 1046 CB ASP A 73 7.463 10.153 -15.813 1.50 0.54 C ATOM 1047 CG ASP A 73 6.260 11.095 -15.770 2.00 0.77 C ATOM 1048 OD1 ASP A 73 5.512 11.049 -14.794 2.80 0.77 O ATOM 1049 OD2 ASP A 73 6.083 11.865 -16.713 2.30 0.63 O ATOM 0 H ASP A 73 7.224 8.722 -12.744 0.90 0.14 H new ATOM 0 HA ASP A 73 6.216 8.681 -14.881 1.00 0.97 H new ATOM 0 HB2 ASP A 73 8.372 10.699 -15.559 1.50 0.54 H new ATOM 0 HB3 ASP A 73 7.596 9.766 -16.823 1.50 0.54 H new ATOM 1054 N ASP A 74 7.528 6.837 -15.846 1.30 0.98 N ATOM 1055 CA ASP A 74 8.313 5.900 -16.624 1.80 0.55 C ATOM 1056 C ASP A 74 9.507 5.430 -15.795 1.40 0.07 C ATOM 1057 O ASP A 74 10.643 5.842 -15.994 1.80 0.78 O ATOM 1058 CB ASP A 74 8.786 6.552 -17.923 2.60 0.89 C ATOM 1059 CG ASP A 74 9.870 5.685 -18.566 3.20 0.45 C ATOM 1060 OD1 ASP A 74 9.557 4.570 -18.982 3.60 0.18 O ATOM 1061 OD2 ASP A 74 11.013 6.133 -18.643 3.70 0.90 O ATOM 0 H ASP A 74 6.522 6.671 -15.818 1.30 0.98 H new ATOM 0 HA ASP A 74 7.696 5.040 -16.882 1.80 0.55 H new ATOM 0 HB2 ASP A 74 7.947 6.671 -18.609 2.60 0.89 H new ATOM 0 HB3 ASP A 74 9.176 7.549 -17.720 2.60 0.89 H new ATOM 1066 N GLY A 75 9.156 4.540 -14.851 1.00 0.84 N ATOM 1067 CA GLY A 75 9.489 3.142 -15.079 1.10 0.93 C ATOM 1068 C GLY A 75 10.126 2.492 -13.859 1.10 0.24 C ATOM 1069 O GLY A 75 11.121 1.779 -13.919 1.40 0.38 O ATOM 0 H GLY A 75 8.672 4.752 -13.978 1.00 0.84 H new ATOM 0 HA2 GLY A 75 8.585 2.595 -15.349 1.10 0.93 H new ATOM 0 HA3 GLY A 75 10.172 3.067 -15.926 1.10 0.93 H new ATOM 1073 N PHE A 76 9.451 2.815 -12.761 0.90 0.60 N ATOM 1074 CA PHE A 76 10.074 2.608 -11.463 0.90 0.04 C ATOM 1075 C PHE A 76 9.073 2.713 -10.293 0.80 0.34 C ATOM 1076 O PHE A 76 9.465 2.897 -9.147 0.80 0.53 O ATOM 1077 CB PHE A 76 11.182 3.651 -11.307 1.00 0.82 C ATOM 1078 CG PHE A 76 11.938 3.489 -10.022 1.20 0.48 C ATOM 1079 CD1 PHE A 76 12.741 2.317 -9.790 2.00 0.32 C ATOM 1080 CD2 PHE A 76 11.868 4.513 -9.011 1.80 0.77 C ATOM 1081 CE1 PHE A 76 13.473 2.170 -8.559 2.70 0.42 C ATOM 1082 CE2 PHE A 76 12.596 4.368 -7.778 2.50 0.62 C ATOM 1083 CZ PHE A 76 13.401 3.197 -7.554 2.80 0.26 C ATOM 0 H PHE A 76 8.509 3.206 -12.742 0.90 0.60 H new ATOM 0 HA PHE A 76 10.474 1.595 -11.426 0.90 0.04 H new ATOM 0 HB2 PHE A 76 11.874 3.571 -12.146 1.00 0.82 H new ATOM 0 HB3 PHE A 76 10.747 4.649 -11.347 1.00 0.82 H new ATOM 0 HD1 PHE A 76 12.795 1.544 -10.543 2.00 0.32 H new ATOM 0 HD2 PHE A 76 11.266 5.394 -9.179 1.80 0.77 H new ATOM 0 HE1 PHE A 76 14.076 1.290 -8.390 2.70 0.42 H new ATOM 0 HE2 PHE A 76 12.538 5.137 -7.022 2.50 0.62 H new ATOM 0 HZ PHE A 76 13.951 3.089 -6.631 2.80 0.26 H new ATOM 1093 N ILE A 77 7.774 2.608 -10.639 0.80 0.08 N ATOM 1094 CA ILE A 77 7.032 3.834 -10.465 0.80 0.07 C ATOM 1095 C ILE A 77 7.043 4.214 -8.997 0.70 0.03 C ATOM 1096 O ILE A 77 7.536 5.240 -8.545 0.80 0.75 O ATOM 1097 CB ILE A 77 5.603 3.747 -10.992 0.90 0.43 C ATOM 1098 CG1 ILE A 77 5.496 2.934 -12.270 1.10 0.10 C ATOM 1099 CG2 ILE A 77 5.094 5.153 -11.281 0.90 0.48 C ATOM 1100 CD1 ILE A 77 4.040 2.587 -12.584 1.20 0.24 C ATOM 0 H ILE A 77 7.280 1.790 -10.995 0.80 0.08 H new ATOM 0 HA ILE A 77 7.522 4.607 -11.057 0.80 0.07 H new ATOM 0 HB ILE A 77 5.008 3.250 -10.225 0.90 0.43 H new ATOM 0 HG12 ILE A 77 5.926 3.496 -13.099 1.10 0.10 H new ATOM 0 HG13 ILE A 77 6.078 2.018 -12.171 1.10 0.10 H new ATOM 0 HG21 ILE A 77 4.073 5.100 -11.658 0.90 0.48 H new ATOM 0 HG22 ILE A 77 5.112 5.742 -10.364 0.90 0.48 H new ATOM 0 HG23 ILE A 77 5.733 5.625 -12.028 0.90 0.48 H new ATOM 0 HD11 ILE A 77 3.995 2.005 -13.504 1.20 0.24 H new ATOM 0 HD12 ILE A 77 3.620 2.003 -11.765 1.20 0.24 H new ATOM 0 HD13 ILE A 77 3.466 3.505 -12.707 1.20 0.24 H new ATOM 1112 N CYS A 78 6.430 3.241 -8.330 0.50 0.53 N ATOM 1113 CA CYS A 78 6.470 3.149 -6.884 0.50 0.70 C ATOM 1114 C CYS A 78 6.673 1.687 -6.467 0.70 0.87 C ATOM 1115 O CYS A 78 7.490 1.372 -5.610 1.70 0.17 O ATOM 1116 CB CYS A 78 5.167 3.698 -6.301 0.40 0.83 C ATOM 1117 SG CYS A 78 5.003 5.496 -6.477 1.00 0.95 S ATOM 0 H CYS A 78 5.894 2.499 -8.780 0.50 0.53 H new ATOM 0 HA CYS A 78 7.302 3.740 -6.500 0.50 0.70 H new ATOM 0 HB2 CYS A 78 4.324 3.213 -6.794 0.40 0.83 H new ATOM 0 HB3 CYS A 78 5.112 3.437 -5.244 0.40 0.83 H new