USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 13 HIS : no HD1:sc= -2.66 X(o=-6.8,f=-6.5) USER MOD Set 1.2: A 29 MET CE :methyl 141:sc= -4.09! (180deg=-0.454) USER MOD Set 2.1: A 12 CYS SG : rot 68:sc= 0.643 USER MOD Set 2.2: A 15 CYS SG : rot -39:sc= -2.25 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -1 K(o=-8,f=-13!) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -5.37! C(o=-8!,f=-12!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.561 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0261 (180deg=-0.243) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc=-0.000443 X(o=-0.00044,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.143 -8.487 -3.313 1.00 0.00 N ATOM 86 CA LEU A 9 -6.147 -8.059 -4.708 1.00 0.00 C ATOM 87 C LEU A 9 -4.972 -7.129 -4.995 1.00 0.00 C ATOM 88 O LEU A 9 -4.367 -7.189 -6.066 1.00 0.00 O ATOM 89 CB LEU A 9 -7.463 -7.355 -5.042 1.00 0.00 C ATOM 90 CG LEU A 9 -8.641 -8.265 -5.391 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.943 -7.479 -5.386 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.421 -8.928 -6.743 1.00 0.00 C ATOM 0 HA LEU A 9 -6.047 -8.945 -5.335 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.747 -6.737 -4.191 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.289 -6.682 -5.881 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.709 -9.045 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.770 -8.143 -5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.107 -7.053 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.886 -6.677 -6.122 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.269 -9.572 -6.975 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.326 -8.162 -7.513 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.510 -9.526 -6.711 1.00 0.00 H new ATOM 104 N TYR A 10 -4.654 -6.272 -4.032 1.00 0.00 N ATOM 105 CA TYR A 10 -3.552 -5.328 -4.181 1.00 0.00 C ATOM 106 C TYR A 10 -2.239 -5.947 -3.712 1.00 0.00 C ATOM 107 O TYR A 10 -2.189 -6.620 -2.683 1.00 0.00 O ATOM 108 CB TYR A 10 -3.837 -4.049 -3.392 1.00 0.00 C ATOM 109 CG TYR A 10 -5.097 -3.337 -3.829 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.090 -2.475 -4.918 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.296 -3.526 -3.152 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.238 -1.821 -5.320 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.450 -2.878 -3.548 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.416 -2.026 -4.632 1.00 0.00 C ATOM 115 OH TYR A 10 -8.563 -1.378 -5.030 1.00 0.00 O ATOM 0 H TYR A 10 -5.144 -6.211 -3.139 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.459 -5.080 -5.238 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.917 -4.295 -2.333 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.991 -3.370 -3.498 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.170 -2.313 -5.460 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.326 -4.191 -2.302 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.214 -1.153 -6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.374 -3.038 -3.012 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.304 -1.633 -4.441 1.00 0.00 H new ATOM 125 N ASP A 11 -1.177 -5.713 -4.475 1.00 0.00 N ATOM 126 CA ASP A 11 0.139 -6.244 -4.139 1.00 0.00 C ATOM 127 C ASP A 11 1.215 -5.175 -4.300 1.00 0.00 C ATOM 128 O ASP A 11 1.132 -4.325 -5.187 1.00 0.00 O ATOM 129 CB ASP A 11 0.466 -7.451 -5.020 1.00 0.00 C ATOM 130 CG ASP A 11 0.734 -7.061 -6.460 1.00 0.00 C ATOM 131 OD1 ASP A 11 1.907 -6.787 -6.792 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.228 -7.029 -7.255 1.00 0.00 O ATOM 0 H ASP A 11 -1.202 -5.159 -5.331 1.00 0.00 H new ATOM 0 HA ASP A 11 0.120 -6.560 -3.096 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.339 -7.965 -4.617 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.364 -8.157 -4.986 1.00 0.00 H new ATOM 137 N CYS A 12 2.223 -5.223 -3.436 1.00 0.00 N ATOM 138 CA CYS A 12 3.315 -4.258 -3.481 1.00 0.00 C ATOM 139 C CYS A 12 4.406 -4.715 -4.445 1.00 0.00 C ATOM 140 O CYS A 12 4.546 -5.907 -4.722 1.00 0.00 O ATOM 141 CB CYS A 12 3.905 -4.059 -2.083 1.00 0.00 C ATOM 142 SG CYS A 12 5.334 -2.929 -2.033 1.00 0.00 S ATOM 0 H CYS A 12 2.306 -5.920 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 12 2.914 -3.309 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.127 -3.674 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.208 -5.028 -1.687 1.00 0.00 H new ATOM 0 HG CYS A 12 4.940 -1.719 -2.297 1.00 0.00 H new ATOM 147 N HIS A 13 5.178 -3.759 -4.953 1.00 0.00 N ATOM 148 CA HIS A 13 6.257 -4.063 -5.886 1.00 0.00 C ATOM 149 C HIS A 13 7.605 -3.630 -5.317 1.00 0.00 C ATOM 150 O HIS A 13 8.490 -3.196 -6.055 1.00 0.00 O ATOM 151 CB HIS A 13 6.010 -3.372 -7.227 1.00 0.00 C ATOM 152 CG HIS A 13 6.202 -1.888 -7.180 1.00 0.00 C ATOM 153 ND1 HIS A 13 7.325 -1.258 -7.673 1.00 0.00 N ATOM 154 CD2 HIS A 13 5.404 -0.907 -6.696 1.00 0.00 C ATOM 155 CE1 HIS A 13 7.210 0.046 -7.493 1.00 0.00 C ATOM 156 NE2 HIS A 13 6.053 0.285 -6.902 1.00 0.00 N ATOM 0 H HIS A 13 5.076 -2.768 -4.734 1.00 0.00 H new ATOM 0 HA HIS A 13 6.278 -5.142 -6.041 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.683 -3.794 -7.973 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.994 -3.588 -7.556 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.437 -1.038 -6.234 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.938 0.790 -7.780 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.699 1.205 -6.641 1.00 0.00 H new ATOM 164 N ILE A 14 7.752 -3.748 -4.002 1.00 0.00 N ATOM 165 CA ILE A 14 8.992 -3.369 -3.335 1.00 0.00 C ATOM 166 C ILE A 14 9.417 -4.426 -2.322 1.00 0.00 C ATOM 167 O ILE A 14 10.557 -4.891 -2.335 1.00 0.00 O ATOM 168 CB ILE A 14 8.853 -2.013 -2.618 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.642 -0.892 -3.637 1.00 0.00 C ATOM 170 CG2 ILE A 14 10.082 -1.737 -1.765 1.00 0.00 C ATOM 171 CD1 ILE A 14 7.185 -0.578 -3.898 1.00 0.00 C ATOM 0 H ILE A 14 7.028 -4.103 -3.377 1.00 0.00 H new ATOM 0 HA ILE A 14 9.754 -3.285 -4.110 1.00 0.00 H new ATOM 0 HB ILE A 14 7.982 -2.052 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.141 0.009 -3.282 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.119 -1.172 -4.576 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.969 -0.775 -1.265 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.191 -2.524 -1.019 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.968 -1.714 -2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.112 0.226 -4.630 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.685 -1.466 -4.283 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.708 -0.267 -2.969 1.00 0.00 H new ATOM 183 N CYS A 15 8.493 -4.803 -1.445 1.00 0.00 N ATOM 184 CA CYS A 15 8.770 -5.807 -0.425 1.00 0.00 C ATOM 185 C CYS A 15 8.031 -7.108 -0.727 1.00 0.00 C ATOM 186 O CYS A 15 8.096 -8.063 0.046 1.00 0.00 O ATOM 187 CB CYS A 15 8.366 -5.287 0.956 1.00 0.00 C ATOM 188 SG CYS A 15 6.622 -4.774 1.076 1.00 0.00 S ATOM 0 H CYS A 15 7.545 -4.428 -1.420 1.00 0.00 H new ATOM 0 HA CYS A 15 9.841 -6.008 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.557 -6.065 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.001 -4.440 1.214 1.00 0.00 H new ATOM 0 HG CYS A 15 6.268 -4.178 -0.024 1.00 0.00 H new ATOM 193 N GLU A 16 7.329 -7.136 -1.856 1.00 0.00 N ATOM 194 CA GLU A 16 6.578 -8.318 -2.258 1.00 0.00 C ATOM 195 C GLU A 16 5.452 -8.610 -1.271 1.00 0.00 C ATOM 196 O GLU A 16 5.213 -9.762 -0.908 1.00 0.00 O ATOM 197 CB GLU A 16 7.507 -9.530 -2.362 1.00 0.00 C ATOM 198 CG GLU A 16 8.097 -9.728 -3.748 1.00 0.00 C ATOM 199 CD GLU A 16 7.202 -10.556 -4.649 1.00 0.00 C ATOM 200 OE1 GLU A 16 6.073 -10.108 -4.940 1.00 0.00 O ATOM 201 OE2 GLU A 16 7.630 -11.654 -5.064 1.00 0.00 O ATOM 0 H GLU A 16 7.265 -6.354 -2.507 1.00 0.00 H new ATOM 0 HA GLU A 16 6.138 -8.121 -3.236 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.319 -9.417 -1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.954 -10.426 -2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.269 -8.755 -4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.068 -10.215 -3.659 1.00 0.00 H new ATOM 208 N ARG A 17 4.764 -7.558 -0.839 1.00 0.00 N ATOM 209 CA ARG A 17 3.665 -7.701 0.108 1.00 0.00 C ATOM 210 C ARG A 17 2.321 -7.693 -0.614 1.00 0.00 C ATOM 211 O ARG A 17 2.253 -7.455 -1.820 1.00 0.00 O ATOM 212 CB ARG A 17 3.706 -6.575 1.143 1.00 0.00 C ATOM 213 CG ARG A 17 4.532 -6.910 2.375 1.00 0.00 C ATOM 214 CD ARG A 17 4.323 -5.887 3.481 1.00 0.00 C ATOM 215 NE ARG A 17 5.299 -6.038 4.557 1.00 0.00 N ATOM 216 CZ ARG A 17 5.271 -7.029 5.441 1.00 0.00 C ATOM 217 NH1 ARG A 17 4.322 -7.952 5.377 1.00 0.00 N ATOM 218 NH2 ARG A 17 6.194 -7.098 6.391 1.00 0.00 N ATOM 0 H ARG A 17 4.948 -6.598 -1.130 1.00 0.00 H new ATOM 0 HA ARG A 17 3.779 -8.658 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.113 -5.678 0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.688 -6.339 1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.260 -7.901 2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.588 -6.947 2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.395 -4.882 3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.317 -5.992 3.887 1.00 0.00 H new ATOM 0 HE ARG A 17 6.043 -5.344 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.611 -7.902 4.648 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.303 -8.712 6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.926 -6.390 6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.172 -7.859 7.069 1.00 0.00 H new ATOM 232 N LYS A 18 1.253 -7.954 0.132 1.00 0.00 N ATOM 233 CA LYS A 18 -0.090 -7.977 -0.436 1.00 0.00 C ATOM 234 C LYS A 18 -1.120 -7.503 0.585 1.00 0.00 C ATOM 235 O LYS A 18 -1.004 -7.787 1.777 1.00 0.00 O ATOM 236 CB LYS A 18 -0.441 -9.388 -0.912 1.00 0.00 C ATOM 237 CG LYS A 18 0.037 -9.691 -2.321 1.00 0.00 C ATOM 238 CD LYS A 18 -0.868 -10.697 -3.013 1.00 0.00 C ATOM 239 CE LYS A 18 -0.569 -12.118 -2.562 1.00 0.00 C ATOM 240 NZ LYS A 18 0.747 -12.596 -3.069 1.00 0.00 N ATOM 0 H LYS A 18 1.291 -8.153 1.132 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.109 -7.298 -1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.004 -10.113 -0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.522 -9.519 -0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.069 -8.769 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.055 -10.080 -2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.910 -10.458 -2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.739 -10.622 -4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.576 -12.162 -1.473 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.357 -12.784 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.779 -13.635 -3.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.873 -12.286 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.509 -12.202 -2.481 1.00 0.00 H new ATOM 254 N PHE A 19 -2.129 -6.780 0.109 1.00 0.00 N ATOM 255 CA PHE A 19 -3.179 -6.267 0.980 1.00 0.00 C ATOM 256 C PHE A 19 -4.559 -6.642 0.447 1.00 0.00 C ATOM 257 O PHE A 19 -4.680 -7.345 -0.556 1.00 0.00 O ATOM 258 CB PHE A 19 -3.066 -4.747 1.110 1.00 0.00 C ATOM 259 CG PHE A 19 -1.727 -4.286 1.609 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.626 -4.273 0.767 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.568 -3.864 2.919 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.608 -3.850 1.223 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.336 -3.439 3.381 1.00 0.00 C ATOM 264 CZ PHE A 19 0.753 -3.432 2.531 1.00 0.00 C ATOM 0 H PHE A 19 -2.241 -6.537 -0.875 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.053 -6.719 1.964 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.259 -4.292 0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.840 -4.390 1.789 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.734 -4.597 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.416 -3.867 3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.458 -3.846 0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.225 -3.113 4.405 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.716 -3.100 2.889 1.00 0.00 H new ATOM 274 N LYS A 20 -5.598 -6.167 1.126 1.00 0.00 N ATOM 275 CA LYS A 20 -6.970 -6.451 0.723 1.00 0.00 C ATOM 276 C LYS A 20 -7.599 -5.238 0.044 1.00 0.00 C ATOM 277 O LYS A 20 -8.245 -5.363 -0.995 1.00 0.00 O ATOM 278 CB LYS A 20 -7.807 -6.859 1.938 1.00 0.00 C ATOM 279 CG LYS A 20 -9.175 -7.410 1.577 1.00 0.00 C ATOM 280 CD LYS A 20 -9.756 -8.245 2.706 1.00 0.00 C ATOM 281 CE LYS A 20 -10.964 -9.045 2.243 1.00 0.00 C ATOM 282 NZ LYS A 20 -11.909 -9.319 3.361 1.00 0.00 N ATOM 0 H LYS A 20 -5.516 -5.583 1.958 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.950 -7.276 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.261 -7.610 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.933 -5.994 2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.851 -6.586 1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.097 -8.019 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.993 -8.924 3.088 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.044 -7.593 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.482 -8.498 1.455 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.631 -9.988 1.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.719 -9.866 3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.422 -9.863 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.247 -8.419 3.758 1.00 0.00 H new ATOM 296 N ASN A 21 -7.404 -4.065 0.638 1.00 0.00 N ATOM 297 CA ASN A 21 -7.951 -2.830 0.089 1.00 0.00 C ATOM 298 C ASN A 21 -6.858 -1.999 -0.576 1.00 0.00 C ATOM 299 O ASN A 21 -5.670 -2.256 -0.389 1.00 0.00 O ATOM 300 CB ASN A 21 -8.629 -2.014 1.192 1.00 0.00 C ATOM 301 CG ASN A 21 -9.454 -2.877 2.127 1.00 0.00 C ATOM 302 OD1 ASN A 21 -10.412 -3.526 1.707 1.00 0.00 O ATOM 303 ND2 ASN A 21 -9.084 -2.889 3.402 1.00 0.00 N ATOM 0 H ASN A 21 -6.871 -3.944 1.499 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.692 -3.094 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.870 -1.484 1.767 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.271 -1.258 0.739 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.601 -3.452 4.078 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.283 -2.335 3.706 1.00 0.00 H new ATOM 310 N GLU A 22 -7.271 -1.001 -1.351 1.00 0.00 N ATOM 311 CA GLU A 22 -6.326 -0.132 -2.043 1.00 0.00 C ATOM 312 C GLU A 22 -5.590 0.769 -1.055 1.00 0.00 C ATOM 313 O GLU A 22 -4.401 1.047 -1.218 1.00 0.00 O ATOM 314 CB GLU A 22 -7.053 0.722 -3.085 1.00 0.00 C ATOM 315 CG GLU A 22 -6.146 1.237 -4.190 1.00 0.00 C ATOM 316 CD GLU A 22 -6.876 2.129 -5.175 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.940 2.671 -4.808 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.385 2.285 -6.312 1.00 0.00 O ATOM 0 H GLU A 22 -8.252 -0.774 -1.515 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.594 -0.763 -2.547 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.855 0.133 -3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.520 1.570 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.319 1.792 -3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.713 0.391 -4.724 1.00 0.00 H new ATOM 325 N LEU A 23 -6.306 1.223 -0.032 1.00 0.00 N ATOM 326 CA LEU A 23 -5.722 2.093 0.983 1.00 0.00 C ATOM 327 C LEU A 23 -4.666 1.350 1.795 1.00 0.00 C ATOM 328 O LEU A 23 -3.542 1.826 1.954 1.00 0.00 O ATOM 329 CB LEU A 23 -6.813 2.628 1.912 1.00 0.00 C ATOM 330 CG LEU A 23 -6.333 3.235 3.231 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.950 4.694 3.040 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.406 3.099 4.302 1.00 0.00 C ATOM 0 H LEU A 23 -7.291 1.003 0.116 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.241 2.930 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.382 3.385 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.501 1.813 2.139 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.448 2.689 3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.611 5.108 3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.148 4.766 2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.816 5.254 2.688 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.047 3.536 5.234 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.309 3.619 3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.631 2.044 4.459 1.00 0.00 H new ATOM 344 N ASP A 24 -5.035 0.180 2.306 1.00 0.00 N ATOM 345 CA ASP A 24 -4.118 -0.631 3.099 1.00 0.00 C ATOM 346 C ASP A 24 -2.781 -0.797 2.384 1.00 0.00 C ATOM 347 O ASP A 24 -1.728 -0.841 3.019 1.00 0.00 O ATOM 348 CB ASP A 24 -4.733 -2.003 3.383 1.00 0.00 C ATOM 349 CG ASP A 24 -4.244 -2.597 4.689 1.00 0.00 C ATOM 350 OD1 ASP A 24 -3.806 -1.823 5.566 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.298 -3.836 4.835 1.00 0.00 O ATOM 0 H ASP A 24 -5.962 -0.228 2.185 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.942 -0.117 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.819 -1.912 3.412 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.492 -2.682 2.565 1.00 0.00 H new ATOM 356 N ARG A 25 -2.832 -0.889 1.059 1.00 0.00 N ATOM 357 CA ARG A 25 -1.625 -1.052 0.258 1.00 0.00 C ATOM 358 C ARG A 25 -1.012 0.303 -0.085 1.00 0.00 C ATOM 359 O ARG A 25 0.209 0.460 -0.087 1.00 0.00 O ATOM 360 CB ARG A 25 -1.940 -1.821 -1.027 1.00 0.00 C ATOM 361 CG ARG A 25 -0.706 -2.359 -1.733 1.00 0.00 C ATOM 362 CD ARG A 25 -0.098 -1.319 -2.661 1.00 0.00 C ATOM 363 NE ARG A 25 -1.030 -0.909 -3.708 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.658 -0.289 -4.822 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.621 -0.008 -5.033 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.565 0.053 -5.728 1.00 0.00 N ATOM 0 H ARG A 25 -3.696 -0.853 0.518 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.903 -1.619 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.604 -2.652 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.482 -1.166 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.034 -2.665 -0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.971 -3.248 -2.305 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.202 -0.446 -2.081 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.805 -1.724 -3.118 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.021 -1.110 -3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.322 -0.268 -4.339 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.904 0.468 -5.889 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.550 -0.160 -5.569 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.277 0.529 -6.583 1.00 0.00 H new ATOM 380 N ASP A 26 -1.868 1.277 -0.374 1.00 0.00 N ATOM 381 CA ASP A 26 -1.411 2.618 -0.718 1.00 0.00 C ATOM 382 C ASP A 26 -0.568 3.210 0.407 1.00 0.00 C ATOM 383 O ASP A 26 0.621 3.476 0.230 1.00 0.00 O ATOM 384 CB ASP A 26 -2.606 3.528 -1.009 1.00 0.00 C ATOM 385 CG ASP A 26 -3.014 3.499 -2.468 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.940 2.415 -3.083 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.406 4.561 -2.996 1.00 0.00 O ATOM 0 H ASP A 26 -2.882 1.163 -0.377 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.792 2.546 -1.612 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.451 3.221 -0.392 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.358 4.551 -0.724 1.00 0.00 H new ATOM 392 N ARG A 27 -1.191 3.415 1.563 1.00 0.00 N ATOM 393 CA ARG A 27 -0.499 3.977 2.716 1.00 0.00 C ATOM 394 C ARG A 27 0.814 3.243 2.972 1.00 0.00 C ATOM 395 O ARG A 27 1.795 3.840 3.418 1.00 0.00 O ATOM 396 CB ARG A 27 -1.388 3.904 3.958 1.00 0.00 C ATOM 397 CG ARG A 27 -1.669 2.484 4.423 1.00 0.00 C ATOM 398 CD ARG A 27 -1.969 2.435 5.913 1.00 0.00 C ATOM 399 NE ARG A 27 -3.393 2.597 6.190 1.00 0.00 N ATOM 400 CZ ARG A 27 -3.894 2.730 7.413 1.00 0.00 C ATOM 401 NH1 ARG A 27 -3.089 2.721 8.467 1.00 0.00 N ATOM 402 NH2 ARG A 27 -5.202 2.874 7.585 1.00 0.00 N ATOM 0 H ARG A 27 -2.175 3.200 1.726 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.275 5.022 2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.911 4.455 4.769 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.334 4.402 3.747 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.514 2.078 3.867 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.809 1.851 4.203 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.626 1.484 6.321 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.409 3.220 6.421 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.039 2.609 5.401 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.083 2.612 8.339 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.476 2.823 9.405 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.825 2.883 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.585 2.976 8.525 1.00 0.00 H new ATOM 416 N HIS A 28 0.825 1.944 2.689 1.00 0.00 N ATOM 417 CA HIS A 28 2.017 1.128 2.890 1.00 0.00 C ATOM 418 C HIS A 28 3.152 1.591 1.981 1.00 0.00 C ATOM 419 O HIS A 28 4.277 1.799 2.434 1.00 0.00 O ATOM 420 CB HIS A 28 1.703 -0.345 2.624 1.00 0.00 C ATOM 421 CG HIS A 28 2.891 -1.138 2.173 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.948 -1.448 3.004 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.185 -1.688 0.972 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.841 -2.152 2.332 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.402 -2.312 1.096 1.00 0.00 N ATOM 0 H HIS A 28 0.022 1.434 2.320 1.00 0.00 H new ATOM 0 HA HIS A 28 2.335 1.242 3.926 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.302 -0.792 3.533 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.923 -0.411 1.865 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.576 -1.644 0.081 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.772 -2.532 2.726 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.888 -2.817 0.355 1.00 0.00 H new ATOM 433 N MET A 29 2.848 1.749 0.697 1.00 0.00 N ATOM 434 CA MET A 29 3.843 2.188 -0.275 1.00 0.00 C ATOM 435 C MET A 29 4.666 3.347 0.276 1.00 0.00 C ATOM 436 O MET A 29 5.852 3.481 -0.031 1.00 0.00 O ATOM 437 CB MET A 29 3.162 2.605 -1.580 1.00 0.00 C ATOM 438 CG MET A 29 2.445 1.464 -2.283 1.00 0.00 C ATOM 439 SD MET A 29 3.570 0.164 -2.825 1.00 0.00 S ATOM 440 CE MET A 29 4.107 0.817 -4.403 1.00 0.00 C ATOM 0 H MET A 29 1.921 1.580 0.305 1.00 0.00 H new ATOM 0 HA MET A 29 4.514 1.352 -0.475 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.445 3.398 -1.369 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.910 3.023 -2.253 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.701 1.038 -1.610 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.906 1.856 -3.146 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.168 0.610 -4.540 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.539 0.345 -5.204 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.941 1.894 -4.426 1.00 0.00 H new ATOM 450 N LEU A 30 4.032 4.183 1.091 1.00 0.00 N ATOM 451 CA LEU A 30 4.707 5.332 1.685 1.00 0.00 C ATOM 452 C LEU A 30 6.005 4.909 2.366 1.00 0.00 C ATOM 453 O LEU A 30 7.016 5.607 2.285 1.00 0.00 O ATOM 454 CB LEU A 30 3.788 6.021 2.695 1.00 0.00 C ATOM 455 CG LEU A 30 2.371 6.330 2.212 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.498 6.783 3.373 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.399 7.388 1.119 1.00 0.00 C ATOM 0 H LEU A 30 3.052 4.087 1.356 1.00 0.00 H new ATOM 0 HA LEU A 30 4.950 6.033 0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.719 5.391 3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.257 6.955 3.004 1.00 0.00 H new ATOM 0 HG LEU A 30 1.943 5.418 1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.493 6.999 3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.451 5.993 4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.923 7.682 3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.382 7.595 0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.847 8.302 1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.989 7.026 0.277 1.00 0.00 H new ATOM 469 N VAL A 31 5.969 3.761 3.035 1.00 0.00 N ATOM 470 CA VAL A 31 7.144 3.244 3.727 1.00 0.00 C ATOM 471 C VAL A 31 8.351 3.192 2.798 1.00 0.00 C ATOM 472 O VAL A 31 9.494 3.317 3.240 1.00 0.00 O ATOM 473 CB VAL A 31 6.885 1.835 4.293 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.664 1.839 5.200 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.717 0.829 3.164 1.00 0.00 C ATOM 0 H VAL A 31 5.140 3.172 3.113 1.00 0.00 H new ATOM 0 HA VAL A 31 7.353 3.927 4.550 1.00 0.00 H new ATOM 0 HB VAL A 31 7.749 1.538 4.888 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.497 0.835 5.590 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.829 2.528 6.029 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.790 2.157 4.632 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.535 -0.161 3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.872 1.120 2.540 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.624 0.806 2.559 1.00 0.00 H new ATOM 485 N HIS A 32 8.091 3.009 1.507 1.00 0.00 N ATOM 486 CA HIS A 32 9.157 2.943 0.514 1.00 0.00 C ATOM 487 C HIS A 32 9.485 4.332 -0.024 1.00 0.00 C ATOM 488 O HIS A 32 10.639 4.758 -0.007 1.00 0.00 O ATOM 489 CB HIS A 32 8.754 2.020 -0.636 1.00 0.00 C ATOM 490 CG HIS A 32 8.288 0.669 -0.186 1.00 0.00 C ATOM 491 ND1 HIS A 32 9.053 -0.167 0.600 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.128 0.011 -0.414 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.384 -1.281 0.834 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.212 -1.198 0.230 1.00 0.00 N ATOM 0 H HIS A 32 7.151 2.904 1.124 1.00 0.00 H new ATOM 0 HA HIS A 32 10.047 2.541 0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.960 2.496 -1.211 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.604 1.897 -1.307 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.291 0.370 -0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.735 -2.118 1.420 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.487 -1.916 0.241 1.00 0.00 H new