USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 326 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 11 THR OG1 : rot -51:sc= -0.151! USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 1.48 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.351 K(o=-0.35,f=-12!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -157:sc= 1.06 (180deg=0.919) USER MOD Single : A 18 SER OG : rot 95:sc= 1.28 USER MOD Single : A 22 THR OG1 : rot 114:sc= 0.569 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.3 K(o=-0.3,f=-2.9!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 40 ASN : amide:sc= -0.258 K(o=-0.26,f=-1.6!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 -6.532 -1.249 9.164 1.00 0.00 N ATOM 40 CA ILE A 3 -5.388 -1.390 8.273 1.00 0.00 C ATOM 41 C ILE A 3 -5.784 -0.955 6.838 1.00 0.00 C ATOM 42 O ILE A 3 -5.807 -1.732 5.888 1.00 0.00 O ATOM 43 CB ILE A 3 -4.784 -2.848 8.315 1.00 0.00 C ATOM 44 CG1 ILE A 3 -3.488 -2.956 7.491 1.00 0.00 C ATOM 45 CG2 ILE A 3 -5.795 -3.930 7.907 1.00 0.00 C ATOM 46 CD1 ILE A 3 -2.321 -2.200 8.089 1.00 0.00 C ATOM 0 HA ILE A 3 -4.593 -0.730 8.620 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.533 -3.036 9.359 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.217 -4.007 7.394 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.675 -2.581 6.485 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.319 -4.910 7.956 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.647 -3.906 8.586 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.137 -3.743 6.889 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.444 -2.323 7.454 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.572 -1.142 8.161 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.106 -2.590 9.084 1.00 0.00 H new ATOM 58 N CYS A 4 -6.086 0.306 6.700 1.00 0.00 N ATOM 59 CA CYS A 4 -6.542 0.845 5.454 1.00 0.00 C ATOM 60 C CYS A 4 -5.398 1.307 4.575 1.00 0.00 C ATOM 61 O CYS A 4 -5.444 2.355 3.952 1.00 0.00 O ATOM 62 CB CYS A 4 -7.618 1.918 5.661 1.00 0.00 C ATOM 63 SG CYS A 4 -9.340 1.256 5.686 1.00 0.00 S ATOM 0 H CYS A 4 -6.022 0.990 7.454 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.022 0.034 4.906 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.425 2.436 6.601 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.536 2.659 4.866 1.00 0.00 H new ATOM 68 N THR A 5 -4.364 0.523 4.566 1.00 0.00 N ATOM 69 CA THR A 5 -3.275 0.707 3.678 1.00 0.00 C ATOM 70 C THR A 5 -3.615 -0.118 2.443 1.00 0.00 C ATOM 71 O THR A 5 -3.973 -1.293 2.579 1.00 0.00 O ATOM 72 CB THR A 5 -1.983 0.177 4.327 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.011 0.460 5.750 1.00 0.00 O ATOM 74 CG2 THR A 5 -0.757 0.839 3.715 1.00 0.00 C ATOM 0 H THR A 5 -4.259 -0.276 5.191 1.00 0.00 H new ATOM 0 HA THR A 5 -3.117 1.757 3.432 1.00 0.00 H new ATOM 0 HB THR A 5 -1.925 -0.898 4.154 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.191 0.122 6.167 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.143 0.448 4.190 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.724 0.627 2.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.810 1.917 3.870 1.00 0.00 H new ATOM 82 N ASN A 6 -3.578 0.469 1.272 1.00 0.00 N ATOM 83 CA ASN A 6 -3.951 -0.280 0.083 1.00 0.00 C ATOM 84 C ASN A 6 -3.151 0.136 -1.144 1.00 0.00 C ATOM 85 O ASN A 6 -2.310 1.032 -1.073 1.00 0.00 O ATOM 86 CB ASN A 6 -5.475 -0.233 -0.183 1.00 0.00 C ATOM 87 CG ASN A 6 -5.994 1.087 -0.720 1.00 0.00 C ATOM 88 OD1 ASN A 6 -5.957 1.332 -1.908 1.00 0.00 O ATOM 89 ND2 ASN A 6 -6.514 1.917 0.130 1.00 0.00 N ATOM 0 H ASN A 6 -3.302 1.438 1.111 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.694 -1.320 0.286 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.729 -1.021 -0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.997 -0.460 0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.905 2.801 -0.195 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.532 1.685 1.123 1.00 0.00 H new ATOM 96 N CYS A 7 -3.415 -0.516 -2.258 1.00 0.00 N ATOM 97 CA CYS A 7 -2.666 -0.300 -3.492 1.00 0.00 C ATOM 98 C CYS A 7 -3.212 0.884 -4.310 1.00 0.00 C ATOM 99 O CYS A 7 -2.445 1.610 -4.955 1.00 0.00 O ATOM 100 CB CYS A 7 -2.704 -1.570 -4.322 1.00 0.00 C ATOM 101 SG CYS A 7 -1.250 -1.837 -5.367 1.00 0.00 S ATOM 0 H CYS A 7 -4.155 -1.213 -2.340 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.639 -0.052 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.814 -2.422 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.590 -1.547 -4.956 1.00 0.00 H new ATOM 106 N CYS A 8 -4.520 1.095 -4.243 1.00 0.00 N ATOM 107 CA CYS A 8 -5.197 2.162 -4.984 1.00 0.00 C ATOM 108 C CYS A 8 -4.736 3.494 -4.455 1.00 0.00 C ATOM 109 O CYS A 8 -4.294 4.372 -5.197 1.00 0.00 O ATOM 110 CB CYS A 8 -6.708 2.030 -4.804 1.00 0.00 C ATOM 111 SG CYS A 8 -7.702 3.294 -5.656 1.00 0.00 S ATOM 0 H CYS A 8 -5.148 0.530 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.957 2.086 -6.044 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.016 1.047 -5.161 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.936 2.068 -3.739 1.00 0.00 H new ATOM 116 N ALA A 9 -4.801 3.615 -3.160 1.00 0.00 N ATOM 117 CA ALA A 9 -4.312 4.778 -2.460 1.00 0.00 C ATOM 118 C ALA A 9 -2.844 4.543 -2.092 1.00 0.00 C ATOM 119 O ALA A 9 -2.377 4.967 -1.026 1.00 0.00 O ATOM 120 CB ALA A 9 -5.147 5.015 -1.206 1.00 0.00 C ATOM 0 H ALA A 9 -5.199 2.902 -2.549 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.391 5.661 -3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.774 5.894 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.188 5.175 -1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.077 4.145 -0.553 1.00 0.00 H new ATOM 126 N GLY A 10 -2.135 3.817 -2.953 1.00 0.00 N ATOM 127 CA GLY A 10 -0.777 3.523 -2.714 1.00 0.00 C ATOM 128 C GLY A 10 0.111 4.526 -3.332 1.00 0.00 C ATOM 129 O GLY A 10 -0.053 4.901 -4.501 1.00 0.00 O ATOM 0 H GLY A 10 -2.507 3.432 -3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.595 3.487 -1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.543 2.535 -3.110 1.00 0.00 H new ATOM 133 N THR A 11 1.063 4.901 -2.583 1.00 0.00 N ATOM 134 CA THR A 11 1.979 5.937 -2.946 1.00 0.00 C ATOM 135 C THR A 11 3.122 5.407 -3.823 1.00 0.00 C ATOM 136 O THR A 11 3.922 4.559 -3.376 1.00 0.00 O ATOM 137 CB THR A 11 2.530 6.642 -1.675 1.00 0.00 C ATOM 138 OG1 THR A 11 2.865 5.669 -0.647 1.00 0.00 O ATOM 139 CG2 THR A 11 1.500 7.611 -1.116 1.00 0.00 C ATOM 0 H THR A 11 1.247 4.493 -1.667 1.00 0.00 H new ATOM 0 HA THR A 11 1.434 6.670 -3.541 1.00 0.00 H new ATOM 0 HB THR A 11 3.429 7.186 -1.963 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.104 5.068 -0.505 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.902 8.096 -0.226 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.266 8.366 -1.866 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.593 7.067 -0.854 1.00 0.00 H new ATOM 147 N LYS A 12 3.122 5.828 -5.103 1.00 0.00 N ATOM 148 CA LYS A 12 4.196 5.524 -6.063 1.00 0.00 C ATOM 149 C LYS A 12 5.568 5.753 -5.434 1.00 0.00 C ATOM 150 O LYS A 12 5.929 6.884 -5.078 1.00 0.00 O ATOM 151 CB LYS A 12 4.050 6.391 -7.323 1.00 0.00 C ATOM 152 CG LYS A 12 5.122 6.185 -8.377 1.00 0.00 C ATOM 153 CD LYS A 12 4.989 7.212 -9.478 1.00 0.00 C ATOM 154 CE LYS A 12 6.214 7.248 -10.378 1.00 0.00 C ATOM 155 NZ LYS A 12 6.257 8.504 -11.151 1.00 0.00 N ATOM 0 H LYS A 12 2.371 6.392 -5.500 1.00 0.00 H new ATOM 0 HA LYS A 12 4.111 4.474 -6.341 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.078 6.190 -7.773 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.052 7.440 -7.025 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.109 6.260 -7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.040 5.182 -8.796 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.106 6.988 -10.077 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.834 8.197 -9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.117 7.155 -9.775 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.196 6.397 -11.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.101 8.509 -11.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.404 8.577 -11.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.296 9.312 -10.498 1.00 0.00 H new ATOM 169 N GLY A 13 6.309 4.694 -5.301 1.00 0.00 N ATOM 170 CA GLY A 13 7.582 4.750 -4.654 1.00 0.00 C ATOM 171 C GLY A 13 7.673 3.712 -3.567 1.00 0.00 C ATOM 172 O GLY A 13 8.719 3.100 -3.368 1.00 0.00 O ATOM 0 H GLY A 13 6.047 3.768 -5.638 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.374 4.589 -5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.737 5.742 -4.230 1.00 0.00 H new ATOM 176 N CYS A 14 6.578 3.490 -2.889 1.00 0.00 N ATOM 177 CA CYS A 14 6.538 2.518 -1.818 1.00 0.00 C ATOM 178 C CYS A 14 6.024 1.195 -2.333 1.00 0.00 C ATOM 179 O CYS A 14 5.055 1.151 -3.098 1.00 0.00 O ATOM 180 CB CYS A 14 5.656 3.002 -0.653 1.00 0.00 C ATOM 181 SG CYS A 14 6.521 3.963 0.654 1.00 0.00 S ATOM 0 H CYS A 14 5.694 3.970 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 14 7.555 2.392 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.854 3.617 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.188 2.133 -0.190 1.00 0.00 H new ATOM 186 N LYS A 15 6.686 0.134 -1.957 1.00 0.00 N ATOM 187 CA LYS A 15 6.259 -1.194 -2.302 1.00 0.00 C ATOM 188 C LYS A 15 5.307 -1.674 -1.231 1.00 0.00 C ATOM 189 O LYS A 15 5.676 -1.740 -0.057 1.00 0.00 O ATOM 190 CB LYS A 15 7.448 -2.167 -2.392 1.00 0.00 C ATOM 191 CG LYS A 15 8.412 -1.929 -3.550 1.00 0.00 C ATOM 192 CD LYS A 15 9.624 -1.113 -3.125 1.00 0.00 C ATOM 193 CE LYS A 15 10.767 -1.254 -4.126 1.00 0.00 C ATOM 194 NZ LYS A 15 10.438 -0.678 -5.448 1.00 0.00 N ATOM 0 H LYS A 15 7.540 0.167 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 15 5.776 -1.166 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.009 -2.113 -1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.058 -3.182 -2.471 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.743 -2.888 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.891 -1.411 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.345 -0.063 -3.035 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.958 -1.440 -2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.655 -0.762 -3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.014 -2.309 -4.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.036 -1.117 -6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.437 -0.859 -5.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.609 0.348 -5.432 1.00 0.00 H new ATOM 208 N TYR A 16 4.108 -1.979 -1.612 1.00 0.00 N ATOM 209 CA TYR A 16 3.126 -2.452 -0.686 1.00 0.00 C ATOM 210 C TYR A 16 3.322 -3.926 -0.511 1.00 0.00 C ATOM 211 O TYR A 16 3.024 -4.755 -1.387 1.00 0.00 O ATOM 212 CB TYR A 16 1.726 -2.036 -1.111 1.00 0.00 C ATOM 213 CG TYR A 16 1.540 -0.560 -0.875 1.00 0.00 C ATOM 214 CD1 TYR A 16 2.007 0.376 -1.790 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.966 -0.100 0.296 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.906 1.723 -1.538 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.848 1.247 0.547 1.00 0.00 C ATOM 218 CZ TYR A 16 1.324 2.154 -0.369 1.00 0.00 C ATOM 219 OH TYR A 16 1.233 3.507 -0.105 1.00 0.00 O ATOM 0 H TYR A 16 3.780 -1.908 -2.575 1.00 0.00 H new ATOM 0 HA TYR A 16 3.251 -1.992 0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.572 -2.268 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.982 -2.600 -0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.456 0.040 -2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.605 -0.810 1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.282 2.439 -2.254 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.383 1.590 1.460 1.00 0.00 H new ATOM 0 HH TYR A 16 0.795 3.643 0.761 1.00 0.00 H new ATOM 229 N PHE A 17 3.865 -4.225 0.604 1.00 0.00 N ATOM 230 CA PHE A 17 4.430 -5.480 0.888 1.00 0.00 C ATOM 231 C PHE A 17 3.866 -6.089 2.161 1.00 0.00 C ATOM 232 O PHE A 17 3.438 -5.375 3.093 1.00 0.00 O ATOM 233 CB PHE A 17 5.950 -5.226 0.883 1.00 0.00 C ATOM 234 CG PHE A 17 6.844 -5.995 1.785 1.00 0.00 C ATOM 235 CD1 PHE A 17 7.374 -7.215 1.427 1.00 0.00 C ATOM 236 CD2 PHE A 17 7.219 -5.430 2.980 1.00 0.00 C ATOM 237 CE1 PHE A 17 8.267 -7.852 2.265 1.00 0.00 C ATOM 238 CE2 PHE A 17 8.088 -6.053 3.817 1.00 0.00 C ATOM 239 CZ PHE A 17 8.622 -7.267 3.466 1.00 0.00 C ATOM 0 H PHE A 17 3.930 -3.567 1.381 1.00 0.00 H new ATOM 0 HA PHE A 17 4.182 -6.245 0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.301 -5.391 -0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.101 -4.169 1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.091 -7.673 0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.814 -4.469 3.260 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.688 -8.806 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.358 -5.594 4.757 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.318 -7.764 4.126 1.00 0.00 H new ATOM 249 N SER A 18 3.802 -7.395 2.151 1.00 0.00 N ATOM 250 CA SER A 18 3.285 -8.180 3.221 1.00 0.00 C ATOM 251 C SER A 18 4.463 -8.673 4.061 1.00 0.00 C ATOM 252 O SER A 18 5.510 -9.052 3.508 1.00 0.00 O ATOM 253 CB SER A 18 2.509 -9.358 2.624 1.00 0.00 C ATOM 254 OG SER A 18 1.423 -9.761 3.451 1.00 0.00 O ATOM 0 H SER A 18 4.124 -7.955 1.362 1.00 0.00 H new ATOM 0 HA SER A 18 2.613 -7.601 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.131 -9.080 1.640 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.185 -10.200 2.479 1.00 0.00 H new ATOM 0 HG SER A 18 0.602 -9.318 3.151 1.00 0.00 H new ATOM 260 N ASP A 19 4.260 -8.715 5.374 1.00 0.00 N ATOM 261 CA ASP A 19 5.304 -9.012 6.384 1.00 0.00 C ATOM 262 C ASP A 19 5.987 -10.364 6.199 1.00 0.00 C ATOM 263 O ASP A 19 7.079 -10.571 6.713 1.00 0.00 O ATOM 264 CB ASP A 19 4.745 -8.908 7.818 1.00 0.00 C ATOM 265 CG ASP A 19 4.030 -10.168 8.287 1.00 0.00 C ATOM 266 OD1 ASP A 19 2.908 -10.440 7.819 1.00 0.00 O ATOM 267 OD2 ASP A 19 4.572 -10.906 9.129 1.00 0.00 O ATOM 0 H ASP A 19 3.345 -8.541 5.789 1.00 0.00 H new ATOM 0 HA ASP A 19 6.067 -8.250 6.227 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.564 -8.689 8.503 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.053 -8.067 7.869 1.00 0.00 H new ATOM 272 N ASP A 20 5.368 -11.267 5.463 1.00 0.00 N ATOM 273 CA ASP A 20 5.953 -12.589 5.221 1.00 0.00 C ATOM 274 C ASP A 20 7.015 -12.527 4.114 1.00 0.00 C ATOM 275 O ASP A 20 7.740 -13.503 3.865 1.00 0.00 O ATOM 276 CB ASP A 20 4.868 -13.621 4.867 1.00 0.00 C ATOM 277 CG ASP A 20 4.504 -13.643 3.398 1.00 0.00 C ATOM 278 OD1 ASP A 20 4.052 -12.607 2.866 1.00 0.00 O ATOM 279 OD2 ASP A 20 4.663 -14.701 2.746 1.00 0.00 O ATOM 0 H ASP A 20 4.462 -11.118 5.019 1.00 0.00 H new ATOM 0 HA ASP A 20 6.437 -12.908 6.144 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.212 -14.612 5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.972 -13.408 5.451 1.00 0.00 H new ATOM 284 N GLY A 21 7.109 -11.385 3.467 1.00 0.00 N ATOM 285 CA GLY A 21 8.087 -11.203 2.431 1.00 0.00 C ATOM 286 C GLY A 21 7.472 -11.210 1.056 1.00 0.00 C ATOM 287 O GLY A 21 8.148 -11.495 0.068 1.00 0.00 O ATOM 0 H GLY A 21 6.518 -10.573 3.644 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.608 -10.259 2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.834 -11.994 2.496 1.00 0.00 H new ATOM 291 N THR A 22 6.210 -10.886 0.973 1.00 0.00 N ATOM 292 CA THR A 22 5.537 -10.902 -0.303 1.00 0.00 C ATOM 293 C THR A 22 5.263 -9.498 -0.825 1.00 0.00 C ATOM 294 O THR A 22 4.639 -8.671 -0.142 1.00 0.00 O ATOM 295 CB THR A 22 4.223 -11.706 -0.230 1.00 0.00 C ATOM 296 OG1 THR A 22 4.509 -13.004 0.287 1.00 0.00 O ATOM 297 CG2 THR A 22 3.579 -11.851 -1.608 1.00 0.00 C ATOM 0 H THR A 22 5.629 -10.610 1.764 1.00 0.00 H new ATOM 0 HA THR A 22 6.211 -11.393 -1.005 1.00 0.00 H new ATOM 0 HB THR A 22 3.527 -11.172 0.417 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.076 -13.111 1.160 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.655 -12.423 -1.520 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.357 -10.863 -2.012 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.265 -12.371 -2.277 1.00 0.00 H new ATOM 305 N PHE A 23 5.756 -9.232 -2.008 1.00 0.00 N ATOM 306 CA PHE A 23 5.485 -8.007 -2.707 1.00 0.00 C ATOM 307 C PHE A 23 4.090 -8.133 -3.301 1.00 0.00 C ATOM 308 O PHE A 23 3.860 -8.942 -4.200 1.00 0.00 O ATOM 309 CB PHE A 23 6.541 -7.806 -3.815 1.00 0.00 C ATOM 310 CG PHE A 23 6.285 -6.658 -4.762 1.00 0.00 C ATOM 311 CD1 PHE A 23 6.473 -5.350 -4.358 1.00 0.00 C ATOM 312 CD2 PHE A 23 5.874 -6.899 -6.064 1.00 0.00 C ATOM 313 CE1 PHE A 23 6.252 -4.305 -5.230 1.00 0.00 C ATOM 314 CE2 PHE A 23 5.655 -5.858 -6.940 1.00 0.00 C ATOM 315 CZ PHE A 23 5.844 -4.560 -6.523 1.00 0.00 C ATOM 0 H PHE A 23 6.366 -9.871 -2.518 1.00 0.00 H new ATOM 0 HA PHE A 23 5.532 -7.145 -2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.512 -7.654 -3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.610 -8.725 -4.397 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.797 -5.144 -3.348 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.724 -7.916 -6.396 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.398 -3.287 -4.901 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.336 -6.060 -7.952 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.673 -3.742 -7.207 1.00 0.00 H new ATOM 325 N VAL A 24 3.160 -7.390 -2.761 1.00 0.00 N ATOM 326 CA VAL A 24 1.791 -7.454 -3.213 1.00 0.00 C ATOM 327 C VAL A 24 1.651 -6.628 -4.475 1.00 0.00 C ATOM 328 O VAL A 24 1.176 -7.111 -5.505 1.00 0.00 O ATOM 329 CB VAL A 24 0.809 -6.942 -2.121 1.00 0.00 C ATOM 330 CG1 VAL A 24 -0.638 -7.084 -2.571 1.00 0.00 C ATOM 331 CG2 VAL A 24 1.031 -7.685 -0.808 1.00 0.00 C ATOM 0 H VAL A 24 3.325 -6.729 -2.002 1.00 0.00 H new ATOM 0 HA VAL A 24 1.537 -8.494 -3.419 1.00 0.00 H new ATOM 0 HB VAL A 24 1.011 -5.883 -1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.301 -6.718 -1.787 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.795 -6.503 -3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.856 -8.133 -2.770 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.335 -7.312 -0.057 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.864 -8.751 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.053 -7.523 -0.467 1.00 0.00 H new ATOM 341 N CYS A 25 2.101 -5.402 -4.391 1.00 0.00 N ATOM 342 CA CYS A 25 2.086 -4.473 -5.490 1.00 0.00 C ATOM 343 C CYS A 25 2.807 -3.234 -5.035 1.00 0.00 C ATOM 344 O CYS A 25 3.138 -3.119 -3.869 1.00 0.00 O ATOM 345 CB CYS A 25 0.641 -4.135 -5.904 1.00 0.00 C ATOM 346 SG CYS A 25 -0.405 -3.493 -4.561 1.00 0.00 S ATOM 0 H CYS A 25 2.497 -5.014 -3.535 1.00 0.00 H new ATOM 0 HA CYS A 25 2.576 -4.908 -6.361 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.671 -3.398 -6.707 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.175 -5.032 -6.312 1.00 0.00 H new ATOM 351 N GLU A 26 3.093 -2.351 -5.921 1.00 0.00 N ATOM 352 CA GLU A 26 3.747 -1.131 -5.569 1.00 0.00 C ATOM 353 C GLU A 26 2.735 -0.012 -5.688 1.00 0.00 C ATOM 354 O GLU A 26 1.614 -0.260 -6.152 1.00 0.00 O ATOM 355 CB GLU A 26 4.919 -0.902 -6.507 1.00 0.00 C ATOM 356 CG GLU A 26 6.046 -0.105 -5.907 1.00 0.00 C ATOM 357 CD GLU A 26 7.167 0.087 -6.867 1.00 0.00 C ATOM 358 OE1 GLU A 26 7.066 0.972 -7.740 1.00 0.00 O ATOM 359 OE2 GLU A 26 8.168 -0.629 -6.772 1.00 0.00 O ATOM 0 H GLU A 26 2.882 -2.448 -6.914 1.00 0.00 H new ATOM 0 HA GLU A 26 4.131 -1.170 -4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.305 -1.869 -6.830 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.560 -0.388 -7.399 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.672 0.868 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.415 -0.613 -5.016 1.00 0.00 H new ATOM 366 N GLY A 27 3.104 1.189 -5.228 1.00 0.00 N ATOM 367 CA GLY A 27 2.248 2.357 -5.355 1.00 0.00 C ATOM 368 C GLY A 27 1.770 2.520 -6.774 1.00 0.00 C ATOM 369 O GLY A 27 2.569 2.780 -7.686 1.00 0.00 O ATOM 0 H GLY A 27 3.994 1.370 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.392 2.260 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.794 3.248 -5.046 1.00 0.00 H new ATOM 373 N GLU A 28 0.494 2.333 -6.965 1.00 0.00 N ATOM 374 CA GLU A 28 -0.085 2.300 -8.279 1.00 0.00 C ATOM 375 C GLU A 28 -0.369 3.695 -8.802 1.00 0.00 C ATOM 376 O GLU A 28 -0.427 3.912 -10.013 1.00 0.00 O ATOM 377 CB GLU A 28 -1.367 1.466 -8.240 1.00 0.00 C ATOM 378 CG GLU A 28 -1.860 0.993 -9.594 1.00 0.00 C ATOM 379 CD GLU A 28 -2.889 -0.094 -9.467 1.00 0.00 C ATOM 380 OE1 GLU A 28 -2.507 -1.254 -9.196 1.00 0.00 O ATOM 381 OE2 GLU A 28 -4.089 0.186 -9.627 1.00 0.00 O ATOM 0 H GLU A 28 -0.178 2.198 -6.209 1.00 0.00 H new ATOM 0 HA GLU A 28 0.630 1.843 -8.963 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.198 0.595 -7.606 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.153 2.056 -7.769 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.287 1.835 -10.139 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.017 0.628 -10.180 1.00 0.00 H new ATOM 388 N SER A 29 -0.504 4.641 -7.923 1.00 0.00 N ATOM 389 CA SER A 29 -0.873 5.934 -8.312 1.00 0.00 C ATOM 390 C SER A 29 0.065 6.960 -7.702 1.00 0.00 C ATOM 391 O SER A 29 1.007 6.601 -6.993 1.00 0.00 O ATOM 392 CB SER A 29 -2.296 6.152 -7.866 1.00 0.00 C ATOM 393 OG SER A 29 -3.197 5.265 -8.548 1.00 0.00 O ATOM 0 H SER A 29 -0.358 4.521 -6.921 1.00 0.00 H new ATOM 0 HA SER A 29 -0.803 6.048 -9.394 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.371 5.994 -6.790 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.585 7.185 -8.057 1.00 0.00 H new ATOM 0 HG SER A 29 -4.113 5.427 -8.238 1.00 0.00 H new ATOM 399 N ASP A 30 -0.218 8.215 -7.945 1.00 0.00 N ATOM 400 CA ASP A 30 0.596 9.309 -7.446 1.00 0.00 C ATOM 401 C ASP A 30 0.267 9.525 -5.983 1.00 0.00 C ATOM 402 O ASP A 30 -0.884 9.388 -5.590 1.00 0.00 O ATOM 403 CB ASP A 30 0.268 10.591 -8.244 1.00 0.00 C ATOM 404 CG ASP A 30 0.867 11.851 -7.639 1.00 0.00 C ATOM 405 OD1 ASP A 30 0.232 12.481 -6.767 1.00 0.00 O ATOM 406 OD2 ASP A 30 1.980 12.244 -8.029 1.00 0.00 O ATOM 0 H ASP A 30 -1.022 8.514 -8.497 1.00 0.00 H new ATOM 0 HA ASP A 30 1.655 9.075 -7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.634 10.478 -9.265 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.814 10.705 -8.304 1.00 0.00 H new ATOM 411 N PRO A 31 1.307 9.813 -5.151 1.00 0.00 N ATOM 412 CA PRO A 31 1.188 10.044 -3.702 1.00 0.00 C ATOM 413 C PRO A 31 0.004 10.919 -3.261 1.00 0.00 C ATOM 414 O PRO A 31 -0.472 10.775 -2.144 1.00 0.00 O ATOM 415 CB PRO A 31 2.521 10.728 -3.323 1.00 0.00 C ATOM 416 CG PRO A 31 3.261 10.914 -4.611 1.00 0.00 C ATOM 417 CD PRO A 31 2.718 9.888 -5.550 1.00 0.00 C ATOM 0 HA PRO A 31 0.996 9.095 -3.200 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.344 11.685 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.093 10.113 -2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.113 11.920 -5.004 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.333 10.783 -4.467 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.830 10.190 -6.591 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.223 8.928 -5.440 1.00 0.00 H new ATOM 425 N ARG A 32 -0.470 11.814 -4.114 1.00 0.00 N ATOM 426 CA ARG A 32 -1.577 12.676 -3.756 1.00 0.00 C ATOM 427 C ARG A 32 -2.711 12.511 -4.733 1.00 0.00 C ATOM 428 O ARG A 32 -3.248 13.492 -5.266 1.00 0.00 O ATOM 429 CB ARG A 32 -1.146 14.143 -3.666 1.00 0.00 C ATOM 430 CG ARG A 32 -0.145 14.411 -2.570 1.00 0.00 C ATOM 431 CD ARG A 32 -0.665 13.966 -1.210 1.00 0.00 C ATOM 432 NE ARG A 32 0.437 13.756 -0.270 1.00 0.00 N ATOM 433 CZ ARG A 32 1.023 14.707 0.452 1.00 0.00 C ATOM 434 NH1 ARG A 32 0.496 15.930 0.513 1.00 0.00 N ATOM 435 NH2 ARG A 32 2.114 14.418 1.142 1.00 0.00 N ATOM 0 H ARG A 32 -0.104 11.959 -5.055 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.923 12.377 -2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.717 14.446 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.027 14.763 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.786 13.889 -2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.086 15.476 -2.541 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.347 14.718 -0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.236 13.044 -1.319 1.00 0.00 H new ATOM 0 HE ARG A 32 0.784 12.803 -0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.362 16.141 0.004 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.951 16.654 1.069 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.498 13.473 1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.571 15.140 1.699 1.00 0.00 H new ATOM 449 N ASN A 33 -3.019 11.278 -5.026 1.00 0.00 N ATOM 450 CA ASN A 33 -4.138 10.939 -5.869 1.00 0.00 C ATOM 451 C ASN A 33 -5.455 11.147 -5.121 1.00 0.00 C ATOM 452 O ASN A 33 -5.683 10.576 -4.051 1.00 0.00 O ATOM 453 CB ASN A 33 -4.032 9.492 -6.440 1.00 0.00 C ATOM 454 CG ASN A 33 -4.010 8.367 -5.389 1.00 0.00 C ATOM 455 OD1 ASN A 33 -3.532 8.532 -4.265 1.00 0.00 O ATOM 456 ND2 ASN A 33 -4.502 7.210 -5.767 1.00 0.00 N ATOM 0 H ASN A 33 -2.497 10.471 -4.685 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.117 11.613 -6.726 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.874 9.322 -7.112 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.125 9.422 -7.041 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.495 6.418 -5.124 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.891 7.103 -6.704 1.00 0.00 H new ATOM 463 N PRO A 34 -6.307 12.018 -5.643 1.00 0.00 N ATOM 464 CA PRO A 34 -7.599 12.298 -5.056 1.00 0.00 C ATOM 465 C PRO A 34 -8.671 11.324 -5.561 1.00 0.00 C ATOM 466 O PRO A 34 -9.257 11.509 -6.647 1.00 0.00 O ATOM 467 CB PRO A 34 -7.891 13.726 -5.523 1.00 0.00 C ATOM 468 CG PRO A 34 -7.148 13.878 -6.817 1.00 0.00 C ATOM 469 CD PRO A 34 -6.065 12.823 -6.846 1.00 0.00 C ATOM 0 HA PRO A 34 -7.603 12.189 -3.971 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.961 13.883 -5.663 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.554 14.457 -4.788 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.824 13.757 -7.664 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -6.714 14.875 -6.895 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.126 12.216 -7.749 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.072 13.272 -6.830 1.00 0.00 H new ATOM 477 N LYS A 35 -8.889 10.268 -4.816 1.00 0.00 N ATOM 478 CA LYS A 35 -9.893 9.289 -5.165 1.00 0.00 C ATOM 479 C LYS A 35 -10.321 8.483 -3.962 1.00 0.00 C ATOM 480 O LYS A 35 -9.586 8.374 -2.962 1.00 0.00 O ATOM 481 CB LYS A 35 -9.400 8.338 -6.271 1.00 0.00 C ATOM 482 CG LYS A 35 -8.002 7.767 -6.057 1.00 0.00 C ATOM 483 CD LYS A 35 -7.685 6.628 -7.032 1.00 0.00 C ATOM 484 CE LYS A 35 -8.138 6.927 -8.459 1.00 0.00 C ATOM 485 NZ LYS A 35 -7.470 6.057 -9.440 1.00 0.00 N ATOM 0 H LYS A 35 -8.380 10.062 -3.956 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.752 9.845 -5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.104 7.511 -6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.416 8.871 -7.221 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.265 8.561 -6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.913 7.402 -5.034 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.611 6.441 -7.028 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.169 5.715 -6.686 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.217 6.795 -8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.927 7.970 -8.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.805 6.291 -10.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.441 6.201 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.691 5.063 -9.230 1.00 0.00 H new ATOM 499 N ALA A 36 -11.508 7.964 -4.041 1.00 0.00 N ATOM 500 CA ALA A 36 -12.028 7.058 -3.063 1.00 0.00 C ATOM 501 C ALA A 36 -11.847 5.678 -3.632 1.00 0.00 C ATOM 502 O ALA A 36 -12.150 5.449 -4.805 1.00 0.00 O ATOM 503 CB ALA A 36 -13.495 7.347 -2.791 1.00 0.00 C ATOM 0 H ALA A 36 -12.156 8.163 -4.803 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.508 7.160 -2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -13.871 6.647 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -13.602 8.366 -2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -14.065 7.235 -3.713 1.00 0.00 H new ATOM 509 N CYS A 37 -11.316 4.789 -2.866 1.00 0.00 N ATOM 510 CA CYS A 37 -11.004 3.481 -3.371 1.00 0.00 C ATOM 511 C CYS A 37 -11.824 2.397 -2.703 1.00 0.00 C ATOM 512 O CYS A 37 -11.993 2.386 -1.493 1.00 0.00 O ATOM 513 CB CYS A 37 -9.509 3.219 -3.207 1.00 0.00 C ATOM 514 SG CYS A 37 -8.453 4.399 -4.127 1.00 0.00 S ATOM 0 H CYS A 37 -11.085 4.937 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.263 3.454 -4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.254 3.266 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.287 2.206 -3.544 1.00 0.00 H new ATOM 519 N THR A 38 -12.335 1.486 -3.511 1.00 0.00 N ATOM 520 CA THR A 38 -13.116 0.356 -3.052 1.00 0.00 C ATOM 521 C THR A 38 -12.233 -0.652 -2.318 1.00 0.00 C ATOM 522 O THR A 38 -12.712 -1.473 -1.549 1.00 0.00 O ATOM 523 CB THR A 38 -13.743 -0.338 -4.254 1.00 0.00 C ATOM 524 OG1 THR A 38 -13.527 0.476 -5.440 1.00 0.00 O ATOM 525 CG2 THR A 38 -15.226 -0.556 -4.032 1.00 0.00 C ATOM 0 H THR A 38 -12.215 1.513 -4.524 1.00 0.00 H new ATOM 0 HA THR A 38 -13.884 0.721 -2.370 1.00 0.00 H new ATOM 0 HB THR A 38 -13.275 -1.313 -4.389 1.00 0.00 H new ATOM 0 HG1 THR A 38 -13.927 0.034 -6.218 1.00 0.00 H new ATOM 0 HG21 THR A 38 -15.655 -1.053 -4.902 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.374 -1.178 -3.149 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.717 0.406 -3.885 1.00 0.00 H new ATOM 533 N LEU A 39 -10.937 -0.549 -2.539 1.00 0.00 N ATOM 534 CA LEU A 39 -9.957 -1.428 -1.936 1.00 0.00 C ATOM 535 C LEU A 39 -9.548 -0.894 -0.554 1.00 0.00 C ATOM 536 O LEU A 39 -8.442 -1.133 -0.083 1.00 0.00 O ATOM 537 CB LEU A 39 -8.730 -1.553 -2.864 1.00 0.00 C ATOM 538 CG LEU A 39 -7.748 -2.694 -2.562 1.00 0.00 C ATOM 539 CD1 LEU A 39 -8.417 -4.047 -2.747 1.00 0.00 C ATOM 540 CD2 LEU A 39 -6.517 -2.577 -3.442 1.00 0.00 C ATOM 0 H LEU A 39 -10.530 0.158 -3.151 1.00 0.00 H new ATOM 0 HA LEU A 39 -10.393 -2.418 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.088 -1.674 -3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.180 -0.613 -2.829 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.437 -2.613 -1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.702 -4.840 -2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -9.267 -4.128 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.762 -4.145 -3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.830 -3.393 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.812 -2.630 -4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.023 -1.624 -3.252 1.00 0.00 H new ATOM 552 N ASN A 40 -10.444 -0.131 0.052 1.00 0.00 N ATOM 553 CA ASN A 40 -10.255 0.395 1.405 1.00 0.00 C ATOM 554 C ASN A 40 -9.942 -0.711 2.372 1.00 0.00 C ATOM 555 O ASN A 40 -10.729 -1.652 2.523 1.00 0.00 O ATOM 556 CB ASN A 40 -11.472 1.188 1.902 1.00 0.00 C ATOM 557 CG ASN A 40 -11.389 2.668 1.587 1.00 0.00 C ATOM 558 OD1 ASN A 40 -10.297 3.246 1.533 1.00 0.00 O ATOM 559 ND2 ASN A 40 -12.521 3.292 1.387 1.00 0.00 N ATOM 0 H ASN A 40 -11.327 0.145 -0.377 1.00 0.00 H new ATOM 0 HA ASN A 40 -9.410 1.081 1.354 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.375 0.777 1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.567 1.057 2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.523 4.290 1.178 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.402 2.780 1.440 1.00 0.00 H new ATOM 566 N CYS A 41 -8.789 -0.591 3.005 1.00 0.00 N ATOM 567 CA CYS A 41 -8.274 -1.577 3.947 1.00 0.00 C ATOM 568 C CYS A 41 -7.916 -2.892 3.242 1.00 0.00 C ATOM 569 O CYS A 41 -8.733 -3.814 3.171 1.00 0.00 O ATOM 570 CB CYS A 41 -9.252 -1.823 5.123 1.00 0.00 C ATOM 571 SG CYS A 41 -9.187 -0.605 6.511 1.00 0.00 S ATOM 0 H CYS A 41 -8.170 0.209 2.878 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.358 -1.163 4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -10.267 -1.836 4.727 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.056 -2.815 5.529 1.00 0.00 H new ATOM 576 N ASP A 42 -6.696 -2.975 2.722 1.00 0.00 N ATOM 577 CA ASP A 42 -6.228 -4.184 2.044 1.00 0.00 C ATOM 578 C ASP A 42 -5.439 -5.014 3.046 1.00 0.00 C ATOM 579 O ASP A 42 -4.291 -4.705 3.350 1.00 0.00 O ATOM 580 CB ASP A 42 -5.340 -3.825 0.841 1.00 0.00 C ATOM 581 CG ASP A 42 -5.155 -4.962 -0.156 1.00 0.00 C ATOM 582 OD1 ASP A 42 -5.422 -6.154 0.174 1.00 0.00 O ATOM 583 OD2 ASP A 42 -4.767 -4.683 -1.302 1.00 0.00 O ATOM 0 H ASP A 42 -6.011 -2.220 2.756 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.082 -4.750 1.671 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.775 -2.970 0.324 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.361 -3.513 1.206 1.00 0.00 H new ATOM 588 N PRO A 43 -6.029 -6.106 3.556 1.00 0.00 N ATOM 589 CA PRO A 43 -5.435 -6.897 4.637 1.00 0.00 C ATOM 590 C PRO A 43 -4.327 -7.828 4.156 1.00 0.00 C ATOM 591 O PRO A 43 -3.795 -8.637 4.918 1.00 0.00 O ATOM 592 CB PRO A 43 -6.619 -7.698 5.164 1.00 0.00 C ATOM 593 CG PRO A 43 -7.502 -7.889 3.979 1.00 0.00 C ATOM 594 CD PRO A 43 -7.304 -6.682 3.098 1.00 0.00 C ATOM 0 HA PRO A 43 -4.953 -6.267 5.384 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.298 -8.654 5.577 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.136 -7.164 5.961 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.244 -8.804 3.446 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.545 -7.980 4.283 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.260 -6.960 2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.124 -5.971 3.206 1.00 0.00 H new ATOM 602 N ARG A 44 -4.009 -7.741 2.895 1.00 0.00 N ATOM 603 CA ARG A 44 -2.940 -8.525 2.333 1.00 0.00 C ATOM 604 C ARG A 44 -1.642 -7.749 2.434 1.00 0.00 C ATOM 605 O ARG A 44 -0.550 -8.304 2.313 1.00 0.00 O ATOM 606 CB ARG A 44 -3.254 -8.869 0.890 1.00 0.00 C ATOM 607 CG ARG A 44 -4.455 -9.784 0.739 1.00 0.00 C ATOM 608 CD ARG A 44 -5.236 -9.458 -0.513 1.00 0.00 C ATOM 609 NE ARG A 44 -4.418 -9.570 -1.722 1.00 0.00 N ATOM 610 CZ ARG A 44 -4.248 -8.595 -2.619 1.00 0.00 C ATOM 611 NH1 ARG A 44 -4.632 -7.354 -2.342 1.00 0.00 N ATOM 612 NH2 ARG A 44 -3.606 -8.851 -3.747 1.00 0.00 N ATOM 0 H ARG A 44 -4.479 -7.129 2.229 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.835 -9.457 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.435 -7.948 0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.384 -9.346 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.123 -10.822 0.704 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.102 -9.686 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.090 -10.130 -0.591 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.633 -8.446 -0.438 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.944 -10.457 -1.892 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.059 -7.142 -1.440 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.500 -6.613 -3.031 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.245 -9.788 -3.927 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.472 -8.112 -4.437 1.00 0.00 H new ATOM 626 N ILE A 45 -1.772 -6.474 2.684 1.00 0.00 N ATOM 627 CA ILE A 45 -0.655 -5.589 2.793 1.00 0.00 C ATOM 628 C ILE A 45 -0.359 -5.327 4.254 1.00 0.00 C ATOM 629 O ILE A 45 -1.270 -5.239 5.083 1.00 0.00 O ATOM 630 CB ILE A 45 -0.946 -4.256 2.033 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.001 -4.541 0.539 1.00 0.00 C ATOM 632 CG2 ILE A 45 0.110 -3.182 2.324 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.518 -3.388 -0.304 1.00 0.00 C ATOM 0 H ILE A 45 -2.674 -6.018 2.819 1.00 0.00 H new ATOM 0 HA ILE A 45 0.221 -6.051 2.337 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.903 -3.867 2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.001 -4.806 0.195 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -1.636 -5.411 0.371 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.134 -2.273 1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 45 0.125 -2.966 3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.091 -3.542 2.013 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.523 -3.679 -1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -2.532 -3.135 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.871 -2.521 -0.171 1.00 0.00 H new ATOM 645 N ALA A 46 0.905 -5.267 4.570 1.00 0.00 N ATOM 646 CA ALA A 46 1.326 -4.949 5.907 1.00 0.00 C ATOM 647 C ALA A 46 1.600 -3.465 5.972 1.00 0.00 C ATOM 648 O ALA A 46 1.033 -2.745 6.795 1.00 0.00 O ATOM 649 CB ALA A 46 2.568 -5.740 6.290 1.00 0.00 C ATOM 0 H ALA A 46 1.668 -5.436 3.914 1.00 0.00 H new ATOM 0 HA ALA A 46 0.541 -5.218 6.614 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.866 -5.481 7.306 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.351 -6.807 6.237 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.379 -5.500 5.602 1.00 0.00 H new ATOM 655 N TYR A 47 2.453 -3.006 5.072 1.00 0.00 N ATOM 656 CA TYR A 47 2.816 -1.613 4.987 1.00 0.00 C ATOM 657 C TYR A 47 3.545 -1.362 3.687 1.00 0.00 C ATOM 658 O TYR A 47 3.824 -2.310 2.932 1.00 0.00 O ATOM 659 CB TYR A 47 3.677 -1.167 6.204 1.00 0.00 C ATOM 660 CG TYR A 47 4.843 -2.080 6.573 1.00 0.00 C ATOM 661 CD1 TYR A 47 6.009 -2.088 5.827 1.00 0.00 C ATOM 662 CD2 TYR A 47 4.778 -2.913 7.690 1.00 0.00 C ATOM 663 CE1 TYR A 47 7.069 -2.895 6.169 1.00 0.00 C ATOM 664 CE2 TYR A 47 5.847 -3.722 8.042 1.00 0.00 C ATOM 665 CZ TYR A 47 6.992 -3.705 7.270 1.00 0.00 C ATOM 666 OH TYR A 47 8.075 -4.495 7.603 1.00 0.00 O ATOM 0 H TYR A 47 2.912 -3.597 4.379 1.00 0.00 H new ATOM 0 HA TYR A 47 1.904 -1.016 5.009 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.072 -0.172 5.998 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.024 -1.077 7.072 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.088 -1.449 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.880 -2.928 8.290 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.965 -2.890 5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.785 -4.359 8.912 1.00 0.00 H new ATOM 0 HH TYR A 47 7.867 -5.012 8.409 1.00 0.00 H new ATOM 676 N GLY A 48 3.817 -0.118 3.409 1.00 0.00 N ATOM 677 CA GLY A 48 4.543 0.224 2.228 1.00 0.00 C ATOM 678 C GLY A 48 5.997 0.473 2.541 1.00 0.00 C ATOM 679 O GLY A 48 6.322 1.320 3.379 1.00 0.00 O ATOM 0 H GLY A 48 3.544 0.675 3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.457 -0.581 1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.107 1.114 1.774 1.00 0.00 H new ATOM 683 N VAL A 49 6.855 -0.286 1.914 1.00 0.00 N ATOM 684 CA VAL A 49 8.285 -0.158 2.076 1.00 0.00 C ATOM 685 C VAL A 49 8.845 0.749 0.982 1.00 0.00 C ATOM 686 O VAL A 49 8.766 0.428 -0.207 1.00 0.00 O ATOM 687 CB VAL A 49 9.005 -1.561 2.047 1.00 0.00 C ATOM 688 CG1 VAL A 49 10.514 -1.431 1.853 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.736 -2.307 3.332 1.00 0.00 C ATOM 0 H VAL A 49 6.579 -1.023 1.265 1.00 0.00 H new ATOM 0 HA VAL A 49 8.477 0.285 3.053 1.00 0.00 H new ATOM 0 HB VAL A 49 8.600 -2.111 1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.966 -2.423 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.717 -0.927 0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.938 -0.850 2.673 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.237 -3.275 3.303 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.114 -1.728 4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.663 -2.458 3.447 1.00 0.00 H new ATOM 699 N CYS A 50 9.344 1.876 1.374 1.00 0.00 N ATOM 700 CA CYS A 50 9.990 2.783 0.462 1.00 0.00 C ATOM 701 C CYS A 50 11.487 2.621 0.575 1.00 0.00 C ATOM 702 O CYS A 50 12.030 2.612 1.697 1.00 0.00 O ATOM 703 CB CYS A 50 9.576 4.239 0.712 1.00 0.00 C ATOM 704 SG CYS A 50 8.123 4.797 -0.259 1.00 0.00 S ATOM 0 H CYS A 50 9.318 2.202 2.340 1.00 0.00 H new ATOM 0 HA CYS A 50 9.673 2.537 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.357 4.364 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.421 4.888 0.482 1.00 0.00 H new ATOM 709 N PRO A 51 12.168 2.442 -0.577 1.00 0.00 N ATOM 710 CA PRO A 51 13.611 2.234 -0.631 1.00 0.00 C ATOM 711 C PRO A 51 14.377 3.380 0.001 1.00 0.00 C ATOM 712 O PRO A 51 14.278 4.540 -0.442 1.00 0.00 O ATOM 713 CB PRO A 51 13.923 2.164 -2.131 1.00 0.00 C ATOM 714 CG PRO A 51 12.633 1.814 -2.775 1.00 0.00 C ATOM 715 CD PRO A 51 11.569 2.430 -1.925 1.00 0.00 C ATOM 0 HA PRO A 51 13.905 1.340 -0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 51 14.303 3.117 -2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 51 14.685 1.414 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 51 12.589 2.197 -3.794 1.00 0.00 H new ATOM 0 HG3 PRO A 51 12.507 0.733 -2.835 1.00 0.00 H new ATOM 0 HD2 PRO A 51 11.319 3.436 -2.262 1.00 0.00 H new ATOM 0 HD3 PRO A 51 10.648 1.847 -1.950 1.00 0.00 H new