USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 12 CYS SG : rot -177:sc= -0.47 USER MOD Set 1.2: A 15 CYS SG : rot -97:sc= -2.95! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -5.39 K(o=-8.9,f=-12!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -0.128 K(o=-8.9,f=-15) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.578 K(o=-0.58,f=-1.5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 80:sc= -1.66 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.539 X(o=-0.54,f=-0.96) USER MOD Single : A 26 ASN : amide:sc= -0.149 K(o=-0.15,f=-2.4!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.580 -8.310 -6.397 1.00 0.00 N ATOM 89 CA PRO A 9 -8.449 -8.059 -7.835 1.00 0.00 C ATOM 90 C PRO A 9 -7.241 -7.187 -8.164 1.00 0.00 C ATOM 91 O PRO A 9 -6.430 -7.532 -9.024 1.00 0.00 O ATOM 92 CB PRO A 9 -9.747 -7.329 -8.188 1.00 0.00 C ATOM 93 CG PRO A 9 -10.180 -6.688 -6.915 1.00 0.00 C ATOM 94 CD PRO A 9 -9.741 -7.615 -5.815 1.00 0.00 C ATOM 0 HA PRO A 9 -8.296 -8.980 -8.397 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.584 -6.587 -8.969 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.502 -8.022 -8.559 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.727 -5.703 -6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.261 -6.546 -6.897 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.470 -7.067 -4.912 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.531 -8.314 -5.539 1.00 0.00 H new ATOM 102 N TYR A 10 -7.128 -6.058 -7.474 1.00 0.00 N ATOM 103 CA TYR A 10 -6.020 -5.136 -7.695 1.00 0.00 C ATOM 104 C TYR A 10 -4.727 -5.686 -7.101 1.00 0.00 C ATOM 105 O TYR A 10 -4.721 -6.241 -6.002 1.00 0.00 O ATOM 106 CB TYR A 10 -6.336 -3.771 -7.081 1.00 0.00 C ATOM 107 CG TYR A 10 -7.687 -3.224 -7.482 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.830 -3.545 -6.761 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.820 -2.386 -8.583 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.067 -3.049 -7.125 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.053 -1.884 -8.953 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.173 -2.218 -8.221 1.00 0.00 C ATOM 113 OH TYR A 10 -11.403 -1.720 -8.586 1.00 0.00 O ATOM 0 H TYR A 10 -7.789 -5.759 -6.757 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.884 -5.021 -8.770 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.294 -3.852 -5.995 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.564 -3.061 -7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.750 -4.193 -5.901 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.945 -2.123 -9.159 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.946 -3.310 -6.555 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.139 -1.234 -9.811 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.304 -1.151 -9.378 1.00 0.00 H new ATOM 123 N LYS A 11 -3.632 -5.528 -7.836 1.00 0.00 N ATOM 124 CA LYS A 11 -2.331 -6.006 -7.384 1.00 0.00 C ATOM 125 C LYS A 11 -1.257 -4.943 -7.595 1.00 0.00 C ATOM 126 O LYS A 11 -1.341 -4.138 -8.523 1.00 0.00 O ATOM 127 CB LYS A 11 -1.948 -7.287 -8.128 1.00 0.00 C ATOM 128 CG LYS A 11 -2.515 -8.548 -7.500 1.00 0.00 C ATOM 129 CD LYS A 11 -3.966 -8.766 -7.897 1.00 0.00 C ATOM 130 CE LYS A 11 -4.332 -10.242 -7.886 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.836 -10.945 -9.102 1.00 0.00 N ATOM 0 H LYS A 11 -3.620 -5.072 -8.748 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.402 -6.220 -6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.296 -7.216 -9.159 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.861 -7.366 -8.163 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.920 -9.408 -7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.440 -8.480 -6.415 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.617 -8.224 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.138 -8.355 -8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.913 -10.714 -6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.415 -10.347 -7.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.105 -11.948 -9.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.256 -10.511 -9.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.800 -10.867 -9.150 1.00 0.00 H new ATOM 145 N CYS A 12 -0.248 -4.948 -6.730 1.00 0.00 N ATOM 146 CA CYS A 12 0.843 -3.985 -6.822 1.00 0.00 C ATOM 147 C CYS A 12 1.890 -4.445 -7.833 1.00 0.00 C ATOM 148 O CYS A 12 2.440 -5.542 -7.739 1.00 0.00 O ATOM 149 CB CYS A 12 1.493 -3.788 -5.452 1.00 0.00 C ATOM 150 SG CYS A 12 2.737 -2.457 -5.404 1.00 0.00 S ATOM 0 H CYS A 12 -0.163 -5.608 -5.957 1.00 0.00 H new ATOM 0 HA CYS A 12 0.429 -3.035 -7.160 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.715 -3.570 -4.720 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.964 -4.722 -5.147 1.00 0.00 H new ATOM 0 HG CYS A 12 3.268 -2.402 -4.219 1.00 0.00 H new ATOM 155 N PRO A 13 2.172 -3.586 -8.824 1.00 0.00 N ATOM 156 CA PRO A 13 3.155 -3.881 -9.871 1.00 0.00 C ATOM 157 C PRO A 13 4.584 -3.889 -9.339 1.00 0.00 C ATOM 158 O PRO A 13 5.508 -4.323 -10.025 1.00 0.00 O ATOM 159 CB PRO A 13 2.963 -2.737 -10.870 1.00 0.00 C ATOM 160 CG PRO A 13 2.402 -1.618 -10.062 1.00 0.00 C ATOM 161 CD PRO A 13 1.554 -2.261 -8.998 1.00 0.00 C ATOM 0 HA PRO A 13 3.007 -4.871 -10.302 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.908 -2.455 -11.335 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.285 -3.023 -11.674 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.198 -1.020 -9.618 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.808 -0.948 -10.683 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.567 -1.687 -8.072 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.512 -2.341 -9.308 1.00 0.00 H new ATOM 169 N GLN A 14 4.757 -3.408 -8.112 1.00 0.00 N ATOM 170 CA GLN A 14 6.074 -3.360 -7.489 1.00 0.00 C ATOM 171 C GLN A 14 6.286 -4.560 -6.572 1.00 0.00 C ATOM 172 O GLN A 14 7.187 -5.371 -6.791 1.00 0.00 O ATOM 173 CB GLN A 14 6.240 -2.062 -6.696 1.00 0.00 C ATOM 174 CG GLN A 14 6.028 -0.809 -7.530 1.00 0.00 C ATOM 175 CD GLN A 14 7.306 -0.317 -8.180 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.096 -1.106 -8.698 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.516 0.994 -8.155 1.00 0.00 N ATOM 0 H GLN A 14 4.002 -3.046 -7.530 1.00 0.00 H new ATOM 0 HA GLN A 14 6.823 -3.393 -8.280 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.533 -2.060 -5.866 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.240 -2.036 -6.263 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.287 -1.013 -8.303 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.620 -0.021 -6.897 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.834 1.611 -7.715 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.359 1.384 -8.576 1.00 0.00 H new ATOM 186 N CYS A 15 5.451 -4.668 -5.544 1.00 0.00 N ATOM 187 CA CYS A 15 5.547 -5.769 -4.593 1.00 0.00 C ATOM 188 C CYS A 15 4.308 -6.657 -4.661 1.00 0.00 C ATOM 189 O CYS A 15 3.433 -6.456 -5.504 1.00 0.00 O ATOM 190 CB CYS A 15 5.722 -5.228 -3.172 1.00 0.00 C ATOM 191 SG CYS A 15 4.204 -4.526 -2.451 1.00 0.00 S ATOM 0 H CYS A 15 4.700 -4.006 -5.348 1.00 0.00 H new ATOM 0 HA CYS A 15 6.418 -6.369 -4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.078 -6.033 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.496 -4.461 -3.180 1.00 0.00 H new ATOM 0 HG CYS A 15 4.208 -3.235 -2.604 1.00 0.00 H new ATOM 196 N SER A 16 4.240 -7.639 -3.768 1.00 0.00 N ATOM 197 CA SER A 16 3.111 -8.560 -3.729 1.00 0.00 C ATOM 198 C SER A 16 1.955 -7.970 -2.927 1.00 0.00 C ATOM 199 O SER A 16 1.219 -8.691 -2.254 1.00 0.00 O ATOM 200 CB SER A 16 3.537 -9.898 -3.122 1.00 0.00 C ATOM 201 OG SER A 16 4.441 -10.580 -3.974 1.00 0.00 O ATOM 0 H SER A 16 4.954 -7.817 -3.062 1.00 0.00 H new ATOM 0 HA SER A 16 2.774 -8.724 -4.752 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.004 -9.728 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.658 -10.518 -2.948 1.00 0.00 H new ATOM 0 HG SER A 16 4.699 -11.431 -3.563 1.00 0.00 H new ATOM 207 N TYR A 17 1.803 -6.652 -3.004 1.00 0.00 N ATOM 208 CA TYR A 17 0.739 -5.963 -2.284 1.00 0.00 C ATOM 209 C TYR A 17 -0.540 -5.915 -3.114 1.00 0.00 C ATOM 210 O TYR A 17 -0.539 -5.435 -4.247 1.00 0.00 O ATOM 211 CB TYR A 17 1.178 -4.543 -1.920 1.00 0.00 C ATOM 212 CG TYR A 17 0.057 -3.681 -1.386 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.774 -2.974 -2.247 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.172 -3.572 -0.020 1.00 0.00 C ATOM 215 CE1 TYR A 17 -1.799 -2.184 -1.763 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.196 -2.786 0.473 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.006 -2.094 -0.403 1.00 0.00 C ATOM 218 OH TYR A 17 -3.026 -1.309 0.084 1.00 0.00 O ATOM 0 H TYR A 17 2.403 -6.040 -3.557 1.00 0.00 H new ATOM 0 HA TYR A 17 0.535 -6.520 -1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.971 -4.597 -1.174 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.603 -4.066 -2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.616 -3.043 -3.313 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.462 -4.111 0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.434 -1.640 -2.446 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.361 -2.714 1.538 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.036 -1.356 1.063 1.00 0.00 H new ATOM 228 N ALA A 18 -1.629 -6.417 -2.541 1.00 0.00 N ATOM 229 CA ALA A 18 -2.915 -6.429 -3.226 1.00 0.00 C ATOM 230 C ALA A 18 -3.979 -5.701 -2.411 1.00 0.00 C ATOM 231 O ALA A 18 -4.005 -5.795 -1.184 1.00 0.00 O ATOM 232 CB ALA A 18 -3.350 -7.860 -3.506 1.00 0.00 C ATOM 0 H ALA A 18 -1.646 -6.821 -1.604 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.798 -5.903 -4.174 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.312 -7.854 -4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.607 -8.350 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.443 -8.403 -2.565 1.00 0.00 H new ATOM 238 N SER A 19 -4.853 -4.976 -3.101 1.00 0.00 N ATOM 239 CA SER A 19 -5.916 -4.228 -2.440 1.00 0.00 C ATOM 240 C SER A 19 -7.268 -4.523 -3.083 1.00 0.00 C ATOM 241 O SER A 19 -7.357 -4.753 -4.288 1.00 0.00 O ATOM 242 CB SER A 19 -5.626 -2.727 -2.500 1.00 0.00 C ATOM 243 OG SER A 19 -6.573 -1.994 -1.743 1.00 0.00 O ATOM 0 H SER A 19 -4.846 -4.891 -4.117 1.00 0.00 H new ATOM 0 HA SER A 19 -5.953 -4.542 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.623 -2.532 -2.121 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.646 -2.391 -3.537 1.00 0.00 H new ATOM 0 HG SER A 19 -6.336 -2.036 -0.793 1.00 0.00 H new ATOM 249 N ALA A 20 -8.318 -4.513 -2.268 1.00 0.00 N ATOM 250 CA ALA A 20 -9.666 -4.777 -2.756 1.00 0.00 C ATOM 251 C ALA A 20 -10.235 -3.562 -3.482 1.00 0.00 C ATOM 252 O ALA A 20 -11.143 -3.687 -4.303 1.00 0.00 O ATOM 253 CB ALA A 20 -10.575 -5.179 -1.604 1.00 0.00 C ATOM 0 H ALA A 20 -8.261 -4.325 -1.267 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.613 -5.601 -3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.578 -5.373 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.185 -6.080 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.613 -4.372 -0.872 1.00 0.00 H new ATOM 259 N ILE A 21 -9.695 -2.388 -3.172 1.00 0.00 N ATOM 260 CA ILE A 21 -10.149 -1.151 -3.796 1.00 0.00 C ATOM 261 C ILE A 21 -9.048 -0.528 -4.647 1.00 0.00 C ATOM 262 O ILE A 21 -7.874 -0.548 -4.276 1.00 0.00 O ATOM 263 CB ILE A 21 -10.611 -0.126 -2.743 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.701 -0.731 -1.855 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.114 1.140 -3.421 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.831 -0.050 -0.510 1.00 0.00 C ATOM 0 H ILE A 21 -8.943 -2.267 -2.493 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.994 -1.411 -4.434 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.760 0.136 -2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.657 -0.674 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.486 -1.788 -1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.437 1.855 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.312 1.578 -4.015 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.954 0.895 -4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.622 -0.530 0.066 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.888 -0.130 0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.077 1.002 -0.657 1.00 0.00 H new ATOM 278 N LYS A 22 -9.434 0.028 -5.790 1.00 0.00 N ATOM 279 CA LYS A 22 -8.482 0.662 -6.694 1.00 0.00 C ATOM 280 C LYS A 22 -7.763 1.817 -6.004 1.00 0.00 C ATOM 281 O LYS A 22 -6.538 1.814 -5.883 1.00 0.00 O ATOM 282 CB LYS A 22 -9.197 1.168 -7.949 1.00 0.00 C ATOM 283 CG LYS A 22 -8.274 1.862 -8.936 1.00 0.00 C ATOM 284 CD LYS A 22 -7.686 0.880 -9.935 1.00 0.00 C ATOM 285 CE LYS A 22 -6.466 1.460 -10.634 1.00 0.00 C ATOM 286 NZ LYS A 22 -6.837 2.529 -11.602 1.00 0.00 N ATOM 0 H LYS A 22 -10.401 0.052 -6.113 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.741 -0.084 -6.982 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.680 0.327 -8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.986 1.860 -7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.826 2.637 -9.468 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.468 2.358 -8.395 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.409 -0.041 -9.422 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.441 0.617 -10.676 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.780 1.866 -9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.935 0.665 -11.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.978 2.898 -12.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.471 2.136 -12.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.321 3.300 -11.099 1.00 0.00 H new ATOM 300 N ALA A 23 -8.532 2.802 -5.554 1.00 0.00 N ATOM 301 CA ALA A 23 -7.969 3.962 -4.874 1.00 0.00 C ATOM 302 C ALA A 23 -6.969 3.538 -3.803 1.00 0.00 C ATOM 303 O ALA A 23 -5.901 4.133 -3.668 1.00 0.00 O ATOM 304 CB ALA A 23 -9.077 4.804 -4.260 1.00 0.00 C ATOM 0 H ALA A 23 -9.547 2.820 -5.648 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.439 4.563 -5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.641 5.667 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.752 5.145 -5.045 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.633 4.204 -3.539 1.00 0.00 H new ATOM 310 N ASN A 24 -7.323 2.506 -3.045 1.00 0.00 N ATOM 311 CA ASN A 24 -6.457 2.003 -1.985 1.00 0.00 C ATOM 312 C ASN A 24 -5.055 1.719 -2.517 1.00 0.00 C ATOM 313 O ASN A 24 -4.059 2.146 -1.932 1.00 0.00 O ATOM 314 CB ASN A 24 -7.049 0.732 -1.373 1.00 0.00 C ATOM 315 CG ASN A 24 -8.075 1.033 -0.297 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.891 1.943 -0.438 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.036 0.267 0.787 1.00 0.00 N ATOM 0 H ASN A 24 -8.204 2.001 -3.145 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.386 2.770 -1.214 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.514 0.136 -2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.247 0.129 -0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.700 0.422 1.545 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.342 -0.477 0.861 1.00 0.00 H new ATOM 324 N LEU A 25 -4.986 0.995 -3.629 1.00 0.00 N ATOM 325 CA LEU A 25 -3.707 0.654 -4.242 1.00 0.00 C ATOM 326 C LEU A 25 -2.962 1.910 -4.683 1.00 0.00 C ATOM 327 O LEU A 25 -1.767 2.055 -4.432 1.00 0.00 O ATOM 328 CB LEU A 25 -3.924 -0.272 -5.440 1.00 0.00 C ATOM 329 CG LEU A 25 -2.703 -0.518 -6.327 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.548 -1.068 -5.506 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.053 -1.468 -7.464 1.00 0.00 C ATOM 0 H LEU A 25 -5.801 0.633 -4.124 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.101 0.138 -3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.280 -1.234 -5.071 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.719 0.146 -6.058 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.393 0.434 -6.758 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.688 -1.237 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.281 -0.352 -4.728 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.845 -2.010 -5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.173 -1.632 -8.085 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.389 -2.420 -7.053 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.848 -1.033 -8.069 1.00 0.00 H new ATOM 343 N ASN A 26 -3.678 2.816 -5.341 1.00 0.00 N ATOM 344 CA ASN A 26 -3.086 4.061 -5.816 1.00 0.00 C ATOM 345 C ASN A 26 -2.188 4.678 -4.748 1.00 0.00 C ATOM 346 O ASN A 26 -1.053 5.068 -5.025 1.00 0.00 O ATOM 347 CB ASN A 26 -4.181 5.053 -6.213 1.00 0.00 C ATOM 348 CG ASN A 26 -4.593 4.908 -7.665 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.874 4.316 -8.470 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.757 5.449 -8.006 1.00 0.00 N ATOM 0 H ASN A 26 -4.669 2.711 -5.557 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.477 3.834 -6.691 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.052 4.904 -5.574 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.828 6.069 -6.038 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.088 5.383 -8.969 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.320 5.931 -7.305 1.00 0.00 H new ATOM 357 N VAL A 27 -2.704 4.763 -3.526 1.00 0.00 N ATOM 358 CA VAL A 27 -1.949 5.331 -2.415 1.00 0.00 C ATOM 359 C VAL A 27 -0.730 4.477 -2.086 1.00 0.00 C ATOM 360 O VAL A 27 0.352 4.999 -1.813 1.00 0.00 O ATOM 361 CB VAL A 27 -2.823 5.467 -1.154 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.004 6.013 0.006 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.025 6.356 -1.433 1.00 0.00 C ATOM 0 H VAL A 27 -3.642 4.446 -3.280 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.621 6.322 -2.729 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.188 4.478 -0.877 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.638 6.102 0.888 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.178 5.334 0.220 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.609 6.994 -0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.632 6.441 -0.531 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.683 7.346 -1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.623 5.919 -2.233 1.00 0.00 H new ATOM 373 N HIS A 28 -0.911 3.161 -2.113 1.00 0.00 N ATOM 374 CA HIS A 28 0.175 2.233 -1.818 1.00 0.00 C ATOM 375 C HIS A 28 1.385 2.514 -2.704 1.00 0.00 C ATOM 376 O HIS A 28 2.529 2.444 -2.251 1.00 0.00 O ATOM 377 CB HIS A 28 -0.291 0.790 -2.015 1.00 0.00 C ATOM 378 CG HIS A 28 0.803 -0.220 -1.854 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.323 -0.577 -0.627 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.475 -0.952 -2.773 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.269 -1.483 -0.800 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.380 -1.729 -2.093 1.00 0.00 N ATOM 0 H HIS A 28 -1.800 2.713 -2.336 1.00 0.00 H new ATOM 0 HA HIS A 28 0.467 2.374 -0.777 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.084 0.572 -1.299 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.724 0.689 -3.010 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.024 -0.201 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.327 -0.929 -3.843 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.853 -1.944 -0.017 1.00 0.00 H new ATOM 390 N LEU A 29 1.127 2.832 -3.967 1.00 0.00 N ATOM 391 CA LEU A 29 2.195 3.124 -4.917 1.00 0.00 C ATOM 392 C LEU A 29 2.875 4.447 -4.582 1.00 0.00 C ATOM 393 O LEU A 29 4.099 4.563 -4.651 1.00 0.00 O ATOM 394 CB LEU A 29 1.639 3.168 -6.341 1.00 0.00 C ATOM 395 CG LEU A 29 1.023 1.870 -6.862 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.092 2.168 -7.853 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.088 0.994 -7.505 1.00 0.00 C ATOM 0 H LEU A 29 0.187 2.894 -4.358 1.00 0.00 H new ATOM 0 HA LEU A 29 2.937 2.329 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.882 3.951 -6.390 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.444 3.461 -7.015 1.00 0.00 H new ATOM 0 HG LEU A 29 0.597 1.329 -6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.519 1.232 -8.213 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.868 2.755 -7.362 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.311 2.731 -8.695 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.631 0.074 -7.870 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.544 1.528 -8.338 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.853 0.751 -6.768 1.00 0.00 H new ATOM 409 N ARG A 30 2.073 5.443 -4.218 1.00 0.00 N ATOM 410 CA ARG A 30 2.598 6.758 -3.871 1.00 0.00 C ATOM 411 C ARG A 30 3.884 6.634 -3.060 1.00 0.00 C ATOM 412 O ARG A 30 4.719 7.539 -3.058 1.00 0.00 O ATOM 413 CB ARG A 30 1.558 7.553 -3.080 1.00 0.00 C ATOM 414 CG ARG A 30 0.324 7.917 -3.889 1.00 0.00 C ATOM 415 CD ARG A 30 -0.592 8.855 -3.118 1.00 0.00 C ATOM 416 NE ARG A 30 -1.891 9.007 -3.766 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.987 9.409 -3.132 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.939 9.699 -1.839 1.00 0.00 N ATOM 419 NH2 ARG A 30 -4.133 9.523 -3.791 1.00 0.00 N ATOM 0 H ARG A 30 1.058 5.364 -4.156 1.00 0.00 H new ATOM 0 HA ARG A 30 2.823 7.287 -4.797 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.253 6.971 -2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.019 8.467 -2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.627 8.389 -4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.220 7.010 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.734 8.473 -2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.116 9.831 -3.026 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.961 8.793 -4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.060 9.614 -1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.782 10.008 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.173 9.302 -4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.974 9.832 -3.303 1.00 0.00 H new ATOM 433 N LYS A 31 4.037 5.508 -2.372 1.00 0.00 N ATOM 434 CA LYS A 31 5.222 5.264 -1.557 1.00 0.00 C ATOM 435 C LYS A 31 6.289 4.523 -2.357 1.00 0.00 C ATOM 436 O LYS A 31 7.484 4.768 -2.192 1.00 0.00 O ATOM 437 CB LYS A 31 4.851 4.456 -0.311 1.00 0.00 C ATOM 438 CG LYS A 31 3.763 5.102 0.530 1.00 0.00 C ATOM 439 CD LYS A 31 3.007 4.071 1.351 1.00 0.00 C ATOM 440 CE LYS A 31 1.692 4.629 1.873 1.00 0.00 C ATOM 441 NZ LYS A 31 1.860 5.309 3.187 1.00 0.00 N ATOM 0 H LYS A 31 3.355 4.749 -2.362 1.00 0.00 H new ATOM 0 HA LYS A 31 5.627 6.228 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.521 3.463 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.741 4.321 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.207 5.843 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.067 5.633 -0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.812 3.190 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.625 3.748 2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.284 5.334 1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.968 3.820 1.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.941 5.675 3.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.225 4.630 3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.531 6.097 3.087 1.00 0.00 H new ATOM 455 N HIS A 32 5.849 3.616 -3.224 1.00 0.00 N ATOM 456 CA HIS A 32 6.767 2.841 -4.051 1.00 0.00 C ATOM 457 C HIS A 32 7.584 3.755 -4.959 1.00 0.00 C ATOM 458 O HIS A 32 8.791 3.572 -5.120 1.00 0.00 O ATOM 459 CB HIS A 32 5.995 1.824 -4.892 1.00 0.00 C ATOM 460 CG HIS A 32 5.821 0.498 -4.217 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.879 -0.257 -3.756 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.703 -0.207 -3.926 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.419 -1.369 -3.212 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.102 -1.363 -3.301 1.00 0.00 N ATOM 0 H HIS A 32 4.863 3.400 -3.372 1.00 0.00 H new ATOM 0 HA HIS A 32 7.451 2.309 -3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.013 2.233 -5.131 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.517 1.676 -5.837 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.863 0.003 -3.824 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.686 0.085 -4.145 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.019 -2.151 -2.769 1.00 0.00 H new ATOM 472 N THR A 33 6.917 4.740 -5.553 1.00 0.00 N ATOM 473 CA THR A 33 7.580 5.681 -6.447 1.00 0.00 C ATOM 474 C THR A 33 8.297 6.774 -5.661 1.00 0.00 C ATOM 475 O THR A 33 7.663 7.596 -5.003 1.00 0.00 O ATOM 476 CB THR A 33 6.578 6.336 -7.416 1.00 0.00 C ATOM 477 OG1 THR A 33 7.263 7.237 -8.294 1.00 0.00 O ATOM 478 CG2 THR A 33 5.498 7.087 -6.653 1.00 0.00 C ATOM 0 H THR A 33 5.918 4.907 -5.431 1.00 0.00 H new ATOM 0 HA THR A 33 8.310 5.111 -7.021 1.00 0.00 H new ATOM 0 HB THR A 33 6.105 5.548 -8.001 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.619 7.648 -8.908 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.803 7.541 -7.359 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.959 6.393 -6.008 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.957 7.866 -6.045 1.00 0.00 H new