USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 -159:sc= 2.22 USER MOD Set 1.2: A 14 GLN : amide:sc= -0.0794 X(o=4.6,f=4.4) USER MOD Set 1.3: A 15 CYS SG : rot 145:sc= 1.5 USER MOD Set 1.4: A 28 HIS : no HE2:sc= 0.638 K(o=4.6,f=-1.2) USER MOD Set 1.5: A 32 HIS : no HD1:sc= 0.335 K(o=4.6,f=-0.94) USER MOD Set 2.1: A 19 SER OG : rot 100:sc= 0.428 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.452 K(o=0.88,f=-0.41) 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 16 SER OG : rot 180:sc= 0.00169 USER MOD Single : A 17 TYR OH : rot 135:sc=0.000653 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.752 K(o=0.75,f=-5.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.422 4.104 1.910 1.00 0.00 N ATOM 105 CA TYR A 10 -3.962 4.071 1.866 1.00 0.00 C ATOM 106 C TYR A 10 -3.485 3.341 0.603 1.00 0.00 C ATOM 107 O TYR A 10 -3.447 2.109 0.571 1.00 0.00 O ATOM 108 CB TYR A 10 -3.409 3.443 3.152 1.00 0.00 C ATOM 109 CG TYR A 10 -3.865 4.129 4.423 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.276 5.341 4.828 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.915 3.572 5.175 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.739 5.998 5.984 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.372 4.218 6.336 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.787 5.434 6.747 1.00 0.00 C ATOM 115 OH TYR A 10 -5.243 6.058 7.866 1.00 0.00 O ATOM 0 HA TYR A 10 -3.575 5.089 1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.709 2.396 3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.320 3.461 3.113 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.468 5.768 4.252 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.371 2.645 4.859 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.293 6.934 6.288 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.173 3.783 6.915 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.966 5.529 8.264 1.00 0.00 H new ATOM 125 N LYS A 11 -3.140 4.096 -0.446 1.00 0.00 N ATOM 126 CA LYS A 11 -2.777 3.575 -1.777 1.00 0.00 C ATOM 127 C LYS A 11 -1.299 3.782 -2.117 1.00 0.00 C ATOM 128 O LYS A 11 -0.713 4.806 -1.758 1.00 0.00 O ATOM 129 CB LYS A 11 -3.684 4.176 -2.865 1.00 0.00 C ATOM 130 CG LYS A 11 -5.174 3.934 -2.583 1.00 0.00 C ATOM 131 CD LYS A 11 -6.037 4.248 -3.808 1.00 0.00 C ATOM 132 CE LYS A 11 -7.519 4.043 -3.473 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.393 4.351 -4.635 1.00 0.00 N ATOM 0 H LYS A 11 -3.103 5.114 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.936 2.497 -1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.500 5.248 -2.937 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.425 3.743 -3.831 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.325 2.896 -2.287 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.492 4.554 -1.745 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.867 5.276 -4.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.751 3.603 -4.639 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.682 3.012 -3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.794 4.680 -2.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.388 4.201 -4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.256 5.342 -4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.148 3.726 -5.429 1.00 0.00 H new ATOM 147 N CYS A 12 -0.715 2.828 -2.845 1.00 0.00 N ATOM 148 CA CYS A 12 0.660 2.901 -3.334 1.00 0.00 C ATOM 149 C CYS A 12 0.816 4.010 -4.403 1.00 0.00 C ATOM 150 O CYS A 12 -0.039 4.134 -5.289 1.00 0.00 O ATOM 151 CB CYS A 12 1.070 1.512 -3.839 1.00 0.00 C ATOM 152 SG CYS A 12 2.790 1.539 -4.430 1.00 0.00 S ATOM 0 H CYS A 12 -1.194 1.969 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 12 1.335 3.183 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.965 0.780 -3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.406 1.200 -4.645 1.00 0.00 H new ATOM 0 HG CYS A 12 2.985 0.544 -5.243 1.00 0.00 H new ATOM 157 N PRO A 13 1.896 4.817 -4.359 1.00 0.00 N ATOM 158 CA PRO A 13 2.206 5.813 -5.382 1.00 0.00 C ATOM 159 C PRO A 13 2.730 5.196 -6.693 1.00 0.00 C ATOM 160 O PRO A 13 2.838 5.913 -7.690 1.00 0.00 O ATOM 161 CB PRO A 13 3.237 6.740 -4.726 1.00 0.00 C ATOM 162 CG PRO A 13 3.978 5.819 -3.759 1.00 0.00 C ATOM 163 CD PRO A 13 2.881 4.866 -3.291 1.00 0.00 C ATOM 0 HA PRO A 13 1.309 6.349 -5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.912 7.175 -5.463 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.758 7.568 -4.204 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.793 5.287 -4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.415 6.373 -2.928 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.287 3.874 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.430 5.218 -2.363 1.00 0.00 H new ATOM 171 N GLN A 14 3.055 3.892 -6.715 1.00 0.00 N ATOM 172 CA GLN A 14 3.584 3.188 -7.896 1.00 0.00 C ATOM 173 C GLN A 14 2.709 2.017 -8.387 1.00 0.00 C ATOM 174 O GLN A 14 2.723 1.726 -9.587 1.00 0.00 O ATOM 175 CB GLN A 14 5.024 2.717 -7.627 1.00 0.00 C ATOM 176 CG GLN A 14 5.988 3.882 -7.343 1.00 0.00 C ATOM 177 CD GLN A 14 7.452 3.465 -7.476 1.00 0.00 C ATOM 178 OE1 GLN A 14 8.170 3.892 -8.373 1.00 0.00 O ATOM 179 NE2 GLN A 14 7.958 2.618 -6.606 1.00 0.00 N ATOM 0 H GLN A 14 2.956 3.288 -5.899 1.00 0.00 H new ATOM 0 HA GLN A 14 3.573 3.914 -8.709 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.026 2.034 -6.777 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.385 2.155 -8.488 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.781 4.700 -8.033 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.810 4.262 -6.337 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.376 2.252 -5.853 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.933 2.327 -6.685 1.00 0.00 H new ATOM 188 N CYS A 15 1.935 1.375 -7.502 1.00 0.00 N ATOM 189 CA CYS A 15 1.073 0.225 -7.832 1.00 0.00 C ATOM 190 C CYS A 15 -0.432 0.568 -7.782 1.00 0.00 C ATOM 191 O CYS A 15 -0.846 1.640 -7.336 1.00 0.00 O ATOM 192 CB CYS A 15 1.354 -0.957 -6.877 1.00 0.00 C ATOM 193 SG CYS A 15 3.124 -1.276 -6.582 1.00 0.00 S ATOM 0 H CYS A 15 1.887 1.642 -6.519 1.00 0.00 H new ATOM 0 HA CYS A 15 1.317 -0.053 -8.857 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.868 -0.761 -5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.898 -1.858 -7.288 1.00 0.00 H new ATOM 0 HG CYS A 15 3.296 -1.666 -5.354 1.00 0.00 H new ATOM 198 N SER A 16 -1.259 -0.408 -8.167 1.00 0.00 N ATOM 199 CA SER A 16 -2.715 -0.417 -7.943 1.00 0.00 C ATOM 200 C SER A 16 -3.087 -0.849 -6.507 1.00 0.00 C ATOM 201 O SER A 16 -4.268 -0.931 -6.162 1.00 0.00 O ATOM 202 CB SER A 16 -3.384 -1.329 -8.982 1.00 0.00 C ATOM 203 OG SER A 16 -2.831 -2.638 -8.926 1.00 0.00 O ATOM 0 H SER A 16 -0.929 -1.239 -8.657 1.00 0.00 H new ATOM 0 HA SER A 16 -3.082 0.603 -8.062 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.457 -1.373 -8.798 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.249 -0.913 -9.980 1.00 0.00 H new ATOM 0 HG SER A 16 -3.269 -3.207 -9.593 1.00 0.00 H new ATOM 209 N TYR A 17 -2.084 -1.127 -5.661 1.00 0.00 N ATOM 210 CA TYR A 17 -2.221 -1.577 -4.273 1.00 0.00 C ATOM 211 C TYR A 17 -2.949 -0.553 -3.391 1.00 0.00 C ATOM 212 O TYR A 17 -2.644 0.644 -3.428 1.00 0.00 O ATOM 213 CB TYR A 17 -0.825 -1.875 -3.704 1.00 0.00 C ATOM 214 CG TYR A 17 -0.803 -2.277 -2.241 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.912 -3.635 -1.885 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.672 -1.295 -1.236 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.872 -4.013 -0.529 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.634 -1.669 0.119 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.723 -3.032 0.475 1.00 0.00 C ATOM 220 OH TYR A 17 -0.658 -3.410 1.779 1.00 0.00 O ATOM 0 H TYR A 17 -1.108 -1.039 -5.943 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.832 -2.480 -4.270 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.372 -2.673 -4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.200 -0.991 -3.832 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.026 -4.387 -2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.601 -0.252 -1.509 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.955 -5.055 -0.257 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.537 -0.915 0.886 1.00 0.00 H new ATOM 0 HH TYR A 17 0.067 -2.924 2.225 1.00 0.00 H new ATOM 230 N ALA A 18 -3.869 -1.042 -2.557 1.00 0.00 N ATOM 231 CA ALA A 18 -4.568 -0.268 -1.534 1.00 0.00 C ATOM 232 C ALA A 18 -4.775 -1.084 -0.245 1.00 0.00 C ATOM 233 O ALA A 18 -4.978 -2.299 -0.298 1.00 0.00 O ATOM 234 CB ALA A 18 -5.898 0.222 -2.120 1.00 0.00 C ATOM 0 H ALA A 18 -4.156 -2.021 -2.577 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.961 0.591 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.434 0.803 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.703 0.847 -2.991 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.503 -0.635 -2.416 1.00 0.00 H new ATOM 240 N SER A 19 -4.780 -0.410 0.911 1.00 0.00 N ATOM 241 CA SER A 19 -5.086 -1.001 2.223 1.00 0.00 C ATOM 242 C SER A 19 -5.922 -0.074 3.118 1.00 0.00 C ATOM 243 O SER A 19 -6.014 1.135 2.886 1.00 0.00 O ATOM 244 CB SER A 19 -3.794 -1.418 2.936 1.00 0.00 C ATOM 245 OG SER A 19 -4.103 -2.367 3.948 1.00 0.00 O ATOM 0 H SER A 19 -4.566 0.586 0.963 1.00 0.00 H new ATOM 0 HA SER A 19 -5.696 -1.885 2.035 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.092 -1.847 2.221 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.309 -0.546 3.375 1.00 0.00 H new ATOM 0 HG SER A 19 -3.908 -3.270 3.621 1.00 0.00 H new ATOM 251 N ALA A 20 -6.533 -0.648 4.157 1.00 0.00 N ATOM 252 CA ALA A 20 -7.322 0.054 5.174 1.00 0.00 C ATOM 253 C ALA A 20 -6.483 0.558 6.372 1.00 0.00 C ATOM 254 O ALA A 20 -7.020 1.209 7.269 1.00 0.00 O ATOM 255 CB ALA A 20 -8.456 -0.882 5.615 1.00 0.00 C ATOM 0 H ALA A 20 -6.490 -1.654 4.320 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.730 0.964 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.062 -0.387 6.373 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.080 -1.128 4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.032 -1.797 6.030 1.00 0.00 H new ATOM 261 N ILE A 21 -5.175 0.261 6.394 1.00 0.00 N ATOM 262 CA ILE A 21 -4.238 0.588 7.482 1.00 0.00 C ATOM 263 C ILE A 21 -2.970 1.237 6.900 1.00 0.00 C ATOM 264 O ILE A 21 -2.382 0.717 5.949 1.00 0.00 O ATOM 265 CB ILE A 21 -3.918 -0.694 8.298 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.194 -1.284 8.947 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.841 -0.434 9.366 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.977 -2.608 9.693 1.00 0.00 C ATOM 0 H ILE A 21 -4.722 -0.233 5.625 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.691 1.308 8.163 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.523 -1.428 7.595 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.603 -0.552 9.644 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.943 -1.438 8.170 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.644 -1.354 9.916 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.924 -0.097 8.883 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.191 0.334 10.056 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.923 -2.947 10.115 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.599 -3.359 8.999 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.254 -2.459 10.495 1.00 0.00 H new ATOM 280 N LYS A 22 -2.501 2.337 7.506 1.00 0.00 N ATOM 281 CA LYS A 22 -1.301 3.079 7.065 1.00 0.00 C ATOM 282 C LYS A 22 -0.019 2.242 7.151 1.00 0.00 C ATOM 283 O LYS A 22 0.813 2.281 6.247 1.00 0.00 O ATOM 284 CB LYS A 22 -1.185 4.373 7.892 1.00 0.00 C ATOM 285 CG LYS A 22 -0.166 5.355 7.292 1.00 0.00 C ATOM 286 CD LYS A 22 -0.132 6.666 8.088 1.00 0.00 C ATOM 287 CE LYS A 22 0.883 7.635 7.468 1.00 0.00 C ATOM 288 NZ LYS A 22 0.944 8.918 8.219 1.00 0.00 N ATOM 0 H LYS A 22 -2.947 2.745 8.327 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.419 3.325 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.161 4.855 7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.891 4.125 8.912 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.825 4.901 7.290 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.423 5.562 6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.122 7.121 8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.134 6.463 9.125 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.870 7.172 7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.612 7.832 6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.640 9.549 7.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.008 9.372 8.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.227 8.732 9.202 1.00 0.00 H new ATOM 302 N ALA A 23 0.119 1.435 8.203 1.00 0.00 N ATOM 303 CA ALA A 23 1.262 0.541 8.405 1.00 0.00 C ATOM 304 C ALA A 23 1.368 -0.574 7.345 1.00 0.00 C ATOM 305 O ALA A 23 2.476 -0.969 6.981 1.00 0.00 O ATOM 306 CB ALA A 23 1.170 -0.042 9.816 1.00 0.00 C ATOM 0 H ALA A 23 -0.571 1.382 8.952 1.00 0.00 H new ATOM 0 HA ALA A 23 2.175 1.125 8.290 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.012 -0.712 9.989 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.194 0.767 10.546 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.238 -0.597 9.920 1.00 0.00 H new ATOM 312 N ASN A 24 0.245 -1.042 6.786 1.00 0.00 N ATOM 313 CA ASN A 24 0.258 -2.007 5.681 1.00 0.00 C ATOM 314 C ASN A 24 0.861 -1.384 4.409 1.00 0.00 C ATOM 315 O ASN A 24 1.668 -2.020 3.729 1.00 0.00 O ATOM 316 CB ASN A 24 -1.170 -2.519 5.427 1.00 0.00 C ATOM 317 CG ASN A 24 -1.741 -3.422 6.508 1.00 0.00 C ATOM 318 OD1 ASN A 24 -1.088 -3.834 7.457 1.00 0.00 O ATOM 319 ND2 ASN A 24 -3.000 -3.768 6.377 1.00 0.00 N ATOM 0 H ASN A 24 -0.690 -0.765 7.084 1.00 0.00 H new ATOM 0 HA ASN A 24 0.890 -2.852 5.957 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.830 -1.660 5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.181 -3.061 4.481 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.435 -4.381 7.067 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.544 -3.424 5.586 1.00 0.00 H new ATOM 326 N LEU A 25 0.535 -0.118 4.114 1.00 0.00 N ATOM 327 CA LEU A 25 1.164 0.638 3.031 1.00 0.00 C ATOM 328 C LEU A 25 2.641 0.942 3.333 1.00 0.00 C ATOM 329 O LEU A 25 3.475 0.828 2.442 1.00 0.00 O ATOM 330 CB LEU A 25 0.350 1.915 2.762 1.00 0.00 C ATOM 331 CG LEU A 25 0.966 2.807 1.667 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.071 2.075 0.329 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.119 4.060 1.475 1.00 0.00 C ATOM 0 H LEU A 25 -0.175 0.409 4.623 1.00 0.00 H new ATOM 0 HA LEU A 25 1.163 0.031 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.663 1.638 2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.269 2.488 3.686 1.00 0.00 H new ATOM 0 HG LEU A 25 1.970 3.074 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.510 2.739 -0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.701 1.193 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.077 1.770 0.002 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.563 4.684 0.699 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.890 3.775 1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.078 4.618 2.410 1.00 0.00 H new ATOM 345 N ASN A 26 2.987 1.263 4.582 1.00 0.00 N ATOM 346 CA ASN A 26 4.375 1.464 5.011 1.00 0.00 C ATOM 347 C ASN A 26 5.232 0.215 4.708 1.00 0.00 C ATOM 348 O ASN A 26 6.256 0.325 4.037 1.00 0.00 O ATOM 349 CB ASN A 26 4.353 1.874 6.495 1.00 0.00 C ATOM 350 CG ASN A 26 5.689 2.310 7.074 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.739 1.736 6.830 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.686 3.300 7.936 1.00 0.00 N ATOM 0 H ASN A 26 2.307 1.392 5.331 1.00 0.00 H new ATOM 0 HA ASN A 26 4.854 2.266 4.450 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.640 2.689 6.618 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.980 1.034 7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.554 3.581 8.393 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.816 3.788 8.149 1.00 0.00 H new ATOM 359 N VAL A 27 4.769 -0.987 5.076 1.00 0.00 N ATOM 360 CA VAL A 27 5.443 -2.259 4.737 1.00 0.00 C ATOM 361 C VAL A 27 5.512 -2.492 3.224 1.00 0.00 C ATOM 362 O VAL A 27 6.548 -2.928 2.722 1.00 0.00 O ATOM 363 CB VAL A 27 4.758 -3.446 5.443 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.289 -4.814 4.993 1.00 0.00 C ATOM 365 CG2 VAL A 27 4.981 -3.354 6.957 1.00 0.00 C ATOM 0 H VAL A 27 3.914 -1.111 5.619 1.00 0.00 H new ATOM 0 HA VAL A 27 6.469 -2.185 5.097 1.00 0.00 H new ATOM 0 HB VAL A 27 3.703 -3.377 5.177 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.763 -5.603 5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.126 -4.933 3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.356 -4.879 5.207 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.494 -4.196 7.448 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.050 -3.379 7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.558 -2.422 7.331 1.00 0.00 H new ATOM 375 N HIS A 28 4.457 -2.158 2.475 1.00 0.00 N ATOM 376 CA HIS A 28 4.469 -2.264 1.014 1.00 0.00 C ATOM 377 C HIS A 28 5.519 -1.331 0.370 1.00 0.00 C ATOM 378 O HIS A 28 6.231 -1.728 -0.552 1.00 0.00 O ATOM 379 CB HIS A 28 3.055 -1.991 0.481 1.00 0.00 C ATOM 380 CG HIS A 28 2.961 -2.064 -1.021 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.720 -3.190 -1.773 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.149 -1.029 -1.893 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.770 -2.850 -3.071 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.058 -1.534 -3.207 1.00 0.00 N ATOM 0 H HIS A 28 3.579 -1.810 2.860 1.00 0.00 H new ATOM 0 HA HIS A 28 4.765 -3.276 0.737 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.364 -2.713 0.917 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.734 -1.003 0.811 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.535 -4.124 -1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.335 -0.000 -1.622 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.604 -3.531 -3.892 1.00 0.00 H new ATOM 392 N LEU A 29 5.673 -0.106 0.881 1.00 0.00 N ATOM 393 CA LEU A 29 6.681 0.859 0.418 1.00 0.00 C ATOM 394 C LEU A 29 8.106 0.497 0.822 1.00 0.00 C ATOM 395 O LEU A 29 9.038 0.887 0.120 1.00 0.00 O ATOM 396 CB LEU A 29 6.411 2.237 1.010 1.00 0.00 C ATOM 397 CG LEU A 29 5.143 2.908 0.497 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.796 3.968 1.537 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.334 3.568 -0.869 1.00 0.00 C ATOM 0 H LEU A 29 5.093 0.251 1.640 1.00 0.00 H new ATOM 0 HA LEU A 29 6.600 0.847 -0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.346 2.146 2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.262 2.884 0.795 1.00 0.00 H new ATOM 0 HG LEU A 29 4.355 2.167 0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.891 4.493 1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.631 3.490 2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.618 4.679 1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.398 4.030 -1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.110 4.331 -0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.631 2.815 -1.599 1.00 0.00 H new ATOM 411 N ARG A 30 8.305 -0.259 1.910 1.00 0.00 N ATOM 412 CA ARG A 30 9.652 -0.715 2.294 1.00 0.00 C ATOM 413 C ARG A 30 10.289 -1.596 1.206 1.00 0.00 C ATOM 414 O ARG A 30 11.513 -1.684 1.107 1.00 0.00 O ATOM 415 CB ARG A 30 9.637 -1.470 3.635 1.00 0.00 C ATOM 416 CG ARG A 30 9.412 -0.546 4.839 1.00 0.00 C ATOM 417 CD ARG A 30 9.141 -1.358 6.111 1.00 0.00 C ATOM 418 NE ARG A 30 8.478 -0.526 7.129 1.00 0.00 N ATOM 419 CZ ARG A 30 8.322 -0.793 8.411 1.00 0.00 C ATOM 420 NH1 ARG A 30 8.787 -1.875 8.968 1.00 0.00 N ATOM 421 NH2 ARG A 30 7.673 0.051 9.157 1.00 0.00 N ATOM 0 H ARG A 30 7.560 -0.566 2.536 1.00 0.00 H new ATOM 0 HA ARG A 30 10.259 0.183 2.409 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.852 -2.226 3.612 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.583 -1.997 3.760 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.288 0.086 4.986 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.570 0.118 4.641 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.515 -2.218 5.873 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.079 -1.747 6.507 1.00 0.00 H new ATOM 0 HE ARG A 30 8.094 0.361 6.804 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.296 -2.558 8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.642 -2.039 9.964 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.293 0.905 8.749 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.544 -0.141 10.150 1.00 0.00 H new ATOM 435 N LYS A 31 9.461 -2.210 0.347 1.00 0.00 N ATOM 436 CA LYS A 31 9.884 -2.922 -0.869 1.00 0.00 C ATOM 437 C LYS A 31 10.294 -1.941 -1.973 1.00 0.00 C ATOM 438 O LYS A 31 11.294 -2.176 -2.646 1.00 0.00 O ATOM 439 CB LYS A 31 8.767 -3.869 -1.347 1.00 0.00 C ATOM 440 CG LYS A 31 8.351 -4.894 -0.276 1.00 0.00 C ATOM 441 CD LYS A 31 7.166 -5.748 -0.751 1.00 0.00 C ATOM 442 CE LYS A 31 6.708 -6.757 0.312 1.00 0.00 C ATOM 443 NZ LYS A 31 7.696 -7.851 0.524 1.00 0.00 N ATOM 0 H LYS A 31 8.450 -2.225 0.483 1.00 0.00 H new ATOM 0 HA LYS A 31 10.762 -3.522 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.897 -3.280 -1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.103 -4.399 -2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.196 -5.540 -0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.082 -4.374 0.643 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.333 -5.095 -1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.448 -6.283 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.540 -6.236 1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.753 -7.188 0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.340 -8.505 1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.838 -8.368 -0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.601 -7.446 0.837 1.00 0.00 H new ATOM 457 N HIS A 32 9.596 -0.809 -2.111 1.00 0.00 N ATOM 458 CA HIS A 32 9.942 0.242 -3.077 1.00 0.00 C ATOM 459 C HIS A 32 11.202 1.043 -2.711 1.00 0.00 C ATOM 460 O HIS A 32 11.941 1.460 -3.606 1.00 0.00 O ATOM 461 CB HIS A 32 8.732 1.155 -3.281 1.00 0.00 C ATOM 462 CG HIS A 32 7.595 0.455 -3.977 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.698 -0.339 -5.096 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.277 0.482 -3.617 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.475 -0.781 -5.414 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.555 -0.296 -4.545 1.00 0.00 N ATOM 0 H HIS A 32 8.770 -0.594 -1.553 1.00 0.00 H new ATOM 0 HA HIS A 32 10.197 -0.253 -4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.391 1.523 -2.313 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.031 2.025 -3.865 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.861 1.007 -2.770 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.253 -1.433 -6.246 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.548 -0.460 -4.559 1.00 0.00 H new