USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 15 CYS SG : rot 50:sc= -1.03 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.37 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.89 K(o=-10,f=-15) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.79! C(o=-10!,f=-10!) USER MOD Set 2.1: A 24 GLN : amide:sc=-0.00758 K(o=-2.3,f=-3) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -2.29 X(o=-2.3,f=-1.9) USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= -2.02 (180deg=-2.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0449 X(o=-0.045,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.875 -10.481 1.371 1.00 0.00 N ATOM 103 CA LYS A 11 -6.718 -9.344 1.019 1.00 0.00 C ATOM 104 C LYS A 11 -6.308 -8.760 -0.329 1.00 0.00 C ATOM 105 O LYS A 11 -5.157 -8.866 -0.755 1.00 0.00 O ATOM 106 CB LYS A 11 -6.635 -8.266 2.101 1.00 0.00 C ATOM 107 CG LYS A 11 -7.092 -8.741 3.469 1.00 0.00 C ATOM 108 CD LYS A 11 -6.659 -7.783 4.566 1.00 0.00 C ATOM 109 CE LYS A 11 -7.698 -6.697 4.800 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.465 -5.973 6.081 1.00 0.00 N ATOM 0 HA LYS A 11 -7.747 -9.696 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.606 -7.914 2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.243 -7.413 1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.178 -8.838 3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.682 -9.731 3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.496 -8.337 5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.707 -7.325 4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.675 -5.988 3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.693 -7.142 4.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.308 -5.414 6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.276 -6.660 6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.647 -5.339 5.977 1.00 0.00 H new ATOM 124 N PRO A 12 -7.269 -8.126 -1.018 1.00 0.00 N ATOM 125 CA PRO A 12 -7.030 -7.510 -2.326 1.00 0.00 C ATOM 126 C PRO A 12 -6.145 -6.272 -2.231 1.00 0.00 C ATOM 127 O PRO A 12 -5.763 -5.691 -3.247 1.00 0.00 O ATOM 128 CB PRO A 12 -8.435 -7.129 -2.800 1.00 0.00 C ATOM 129 CG PRO A 12 -9.226 -6.967 -1.548 1.00 0.00 C ATOM 130 CD PRO A 12 -8.662 -7.961 -0.571 1.00 0.00 C ATOM 0 HA PRO A 12 -6.504 -8.183 -3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.420 -6.207 -3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.860 -7.902 -3.440 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.143 -5.951 -1.163 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.285 -7.154 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.714 -7.592 0.453 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.207 -8.905 -0.598 1.00 0.00 H new ATOM 138 N TYR A 13 -5.823 -5.873 -1.006 1.00 0.00 N ATOM 139 CA TYR A 13 -4.984 -4.702 -0.779 1.00 0.00 C ATOM 140 C TYR A 13 -3.692 -5.088 -0.066 1.00 0.00 C ATOM 141 O TYR A 13 -3.709 -5.525 1.085 1.00 0.00 O ATOM 142 CB TYR A 13 -5.741 -3.659 0.044 1.00 0.00 C ATOM 143 CG TYR A 13 -6.897 -3.025 -0.698 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.707 -1.898 -1.487 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.179 -3.553 -0.608 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.760 -1.315 -2.166 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.237 -2.978 -1.284 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.023 -1.859 -2.062 1.00 0.00 C ATOM 149 OH TYR A 13 -10.075 -1.283 -2.736 1.00 0.00 O ATOM 0 H TYR A 13 -6.130 -6.343 -0.155 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.729 -4.275 -1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.117 -4.129 0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.046 -2.878 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.719 -1.470 -1.571 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.351 -4.428 0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.595 -0.438 -2.775 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.227 -3.402 -1.204 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.895 -1.789 -2.557 1.00 0.00 H new ATOM 159 N LYS A 14 -2.570 -4.923 -0.759 1.00 0.00 N ATOM 160 CA LYS A 14 -1.266 -5.251 -0.194 1.00 0.00 C ATOM 161 C LYS A 14 -0.209 -4.248 -0.647 1.00 0.00 C ATOM 162 O LYS A 14 -0.341 -3.626 -1.702 1.00 0.00 O ATOM 163 CB LYS A 14 -0.851 -6.665 -0.605 1.00 0.00 C ATOM 164 CG LYS A 14 0.410 -7.154 0.087 1.00 0.00 C ATOM 165 CD LYS A 14 0.476 -8.672 0.118 1.00 0.00 C ATOM 166 CE LYS A 14 1.364 -9.168 1.250 1.00 0.00 C ATOM 167 NZ LYS A 14 0.924 -10.497 1.757 1.00 0.00 N ATOM 0 H LYS A 14 -2.538 -4.564 -1.713 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.346 -5.203 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.667 -7.353 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.697 -6.690 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.286 -6.761 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.441 -6.767 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.528 -9.079 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.858 -9.040 -0.834 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.394 -9.235 0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.351 -8.445 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.554 -10.801 2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.050 -10.427 2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.961 -11.193 0.985 1.00 0.00 H new ATOM 181 N CYS A 15 0.838 -4.097 0.156 1.00 0.00 N ATOM 182 CA CYS A 15 1.919 -3.170 -0.162 1.00 0.00 C ATOM 183 C CYS A 15 3.132 -3.917 -0.709 1.00 0.00 C ATOM 184 O CYS A 15 3.786 -4.671 0.011 1.00 0.00 O ATOM 185 CB CYS A 15 2.316 -2.371 1.080 1.00 0.00 C ATOM 186 SG CYS A 15 3.560 -1.078 0.767 1.00 0.00 S ATOM 0 H CYS A 15 0.962 -4.604 1.032 1.00 0.00 H new ATOM 0 HA CYS A 15 1.561 -2.483 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.424 -1.907 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.703 -3.058 1.832 1.00 0.00 H new ATOM 0 HG CYS A 15 3.189 -0.355 -0.248 1.00 0.00 H new ATOM 191 N ASN A 16 3.426 -3.701 -1.987 1.00 0.00 N ATOM 192 CA ASN A 16 4.560 -4.354 -2.631 1.00 0.00 C ATOM 193 C ASN A 16 5.873 -3.938 -1.973 1.00 0.00 C ATOM 194 O ASN A 16 6.807 -4.732 -1.872 1.00 0.00 O ATOM 195 CB ASN A 16 4.593 -4.011 -4.122 1.00 0.00 C ATOM 196 CG ASN A 16 5.950 -4.276 -4.746 1.00 0.00 C ATOM 197 OD1 ASN A 16 6.561 -3.383 -5.332 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.426 -5.510 -4.624 1.00 0.00 N ATOM 0 H ASN A 16 2.895 -3.079 -2.597 1.00 0.00 H new ATOM 0 HA ASN A 16 4.441 -5.431 -2.515 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.836 -4.596 -4.644 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.333 -2.961 -4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.333 -5.749 -5.025 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.885 -6.219 -4.129 1.00 0.00 H new ATOM 205 N GLU A 17 5.934 -2.687 -1.527 1.00 0.00 N ATOM 206 CA GLU A 17 7.132 -2.166 -0.879 1.00 0.00 C ATOM 207 C GLU A 17 7.617 -3.115 0.213 1.00 0.00 C ATOM 208 O GLU A 17 8.748 -3.600 0.172 1.00 0.00 O ATOM 209 CB GLU A 17 6.856 -0.784 -0.283 1.00 0.00 C ATOM 210 CG GLU A 17 6.302 0.213 -1.287 1.00 0.00 C ATOM 211 CD GLU A 17 7.320 0.608 -2.339 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.303 1.292 -1.985 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.134 0.234 -3.516 1.00 0.00 O ATOM 0 H GLU A 17 5.169 -2.017 -1.602 1.00 0.00 H new ATOM 0 HA GLU A 17 7.913 -2.079 -1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.150 -0.887 0.541 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.780 -0.388 0.137 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.428 -0.217 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.965 1.105 -0.759 1.00 0.00 H new ATOM 220 N CYS A 18 6.753 -3.376 1.188 1.00 0.00 N ATOM 221 CA CYS A 18 7.091 -4.267 2.292 1.00 0.00 C ATOM 222 C CYS A 18 6.313 -5.575 2.194 1.00 0.00 C ATOM 223 O CYS A 18 6.891 -6.660 2.244 1.00 0.00 O ATOM 224 CB CYS A 18 6.800 -3.586 3.631 1.00 0.00 C ATOM 225 SG CYS A 18 5.143 -2.837 3.739 1.00 0.00 S ATOM 0 H CYS A 18 5.813 -2.983 1.236 1.00 0.00 H new ATOM 0 HA CYS A 18 8.155 -4.493 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.909 -4.319 4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.549 -2.813 3.804 1.00 0.00 H new ATOM 0 HG CYS A 18 4.877 -2.210 2.632 1.00 0.00 H new ATOM 230 N GLY A 19 4.995 -5.464 2.053 1.00 0.00 N ATOM 231 CA GLY A 19 4.158 -6.645 1.950 1.00 0.00 C ATOM 232 C GLY A 19 3.096 -6.699 3.031 1.00 0.00 C ATOM 233 O GLY A 19 2.826 -7.760 3.595 1.00 0.00 O ATOM 0 H GLY A 19 4.493 -4.577 2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.678 -6.662 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.783 -7.536 2.014 1.00 0.00 H new ATOM 237 N LYS A 20 2.491 -5.552 3.321 1.00 0.00 N ATOM 238 CA LYS A 20 1.453 -5.472 4.342 1.00 0.00 C ATOM 239 C LYS A 20 0.089 -5.211 3.710 1.00 0.00 C ATOM 240 O LYS A 20 -0.044 -4.370 2.820 1.00 0.00 O ATOM 241 CB LYS A 20 1.781 -4.365 5.346 1.00 0.00 C ATOM 242 CG LYS A 20 2.761 -4.794 6.425 1.00 0.00 C ATOM 243 CD LYS A 20 3.520 -3.606 6.993 1.00 0.00 C ATOM 244 CE LYS A 20 4.296 -3.988 8.244 1.00 0.00 C ATOM 245 NZ LYS A 20 5.281 -2.939 8.627 1.00 0.00 N ATOM 0 H LYS A 20 2.702 -4.665 2.863 1.00 0.00 H new ATOM 0 HA LYS A 20 1.416 -6.428 4.864 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.194 -3.511 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.858 -4.029 5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.223 -5.300 7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.467 -5.514 6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.207 -3.219 6.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.820 -2.804 7.228 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.600 -4.151 9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.816 -4.931 8.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.790 -3.237 9.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.960 -2.801 7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.782 -2.046 8.813 1.00 0.00 H new ATOM 259 N VAL A 21 -0.923 -5.936 4.177 1.00 0.00 N ATOM 260 CA VAL A 21 -2.277 -5.781 3.660 1.00 0.00 C ATOM 261 C VAL A 21 -3.118 -4.899 4.576 1.00 0.00 C ATOM 262 O VAL A 21 -2.937 -4.900 5.793 1.00 0.00 O ATOM 263 CB VAL A 21 -2.975 -7.144 3.496 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.301 -7.962 2.405 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.979 -7.902 4.815 1.00 0.00 C ATOM 0 H VAL A 21 -0.830 -6.636 4.913 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.190 -5.306 2.683 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.009 -6.969 3.199 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.808 -8.922 2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.354 -7.422 1.460 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.257 -8.130 2.669 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.476 -8.863 4.681 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.953 -8.067 5.143 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.511 -7.320 5.567 1.00 0.00 H new ATOM 275 N PHE A 22 -4.038 -4.146 3.982 1.00 0.00 N ATOM 276 CA PHE A 22 -4.907 -3.257 4.744 1.00 0.00 C ATOM 277 C PHE A 22 -6.373 -3.500 4.396 1.00 0.00 C ATOM 278 O PHE A 22 -6.689 -4.086 3.360 1.00 0.00 O ATOM 279 CB PHE A 22 -4.542 -1.796 4.473 1.00 0.00 C ATOM 280 CG PHE A 22 -3.121 -1.459 4.823 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.792 -1.024 6.096 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.115 -1.575 3.877 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.485 -0.713 6.421 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.806 -1.266 4.197 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.491 -0.833 5.470 1.00 0.00 C ATOM 0 H PHE A 22 -4.201 -4.134 2.975 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.763 -3.469 5.803 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.710 -1.577 3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.211 -1.151 5.043 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.566 -0.927 6.843 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.356 -1.910 2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.241 -0.376 7.418 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.030 -1.363 3.452 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.531 -0.589 5.721 1.00 0.00 H new ATOM 295 N THR A 23 -7.266 -3.046 5.270 1.00 0.00 N ATOM 296 CA THR A 23 -8.698 -3.215 5.058 1.00 0.00 C ATOM 297 C THR A 23 -9.246 -2.138 4.128 1.00 0.00 C ATOM 298 O THR A 23 -10.019 -2.429 3.216 1.00 0.00 O ATOM 299 CB THR A 23 -9.472 -3.171 6.389 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.871 -3.358 6.148 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.247 -1.847 7.103 1.00 0.00 C ATOM 0 H THR A 23 -7.022 -2.558 6.132 1.00 0.00 H new ATOM 0 HA THR A 23 -8.837 -4.194 4.598 1.00 0.00 H new ATOM 0 HB THR A 23 -9.103 -3.975 7.025 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.356 -3.330 6.999 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.804 -1.840 8.040 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.184 -1.722 7.311 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.591 -1.029 6.470 1.00 0.00 H new ATOM 309 N GLN A 24 -8.842 -0.894 4.367 1.00 0.00 N ATOM 310 CA GLN A 24 -9.294 0.226 3.550 1.00 0.00 C ATOM 311 C GLN A 24 -8.182 0.708 2.624 1.00 0.00 C ATOM 312 O GLN A 24 -7.000 0.605 2.951 1.00 0.00 O ATOM 313 CB GLN A 24 -9.767 1.376 4.441 1.00 0.00 C ATOM 314 CG GLN A 24 -11.200 1.222 4.922 1.00 0.00 C ATOM 315 CD GLN A 24 -11.642 2.367 5.812 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.321 2.405 7.000 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.384 3.309 5.241 1.00 0.00 N ATOM 0 H GLN A 24 -8.203 -0.637 5.119 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.128 -0.117 2.938 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.108 1.449 5.306 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.676 2.312 3.891 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.864 1.159 4.060 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.297 0.284 5.468 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.627 3.238 4.253 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.711 4.104 5.791 1.00 0.00 H new ATOM 326 N ASN A 25 -8.569 1.234 1.467 1.00 0.00 N ATOM 327 CA ASN A 25 -7.604 1.732 0.493 1.00 0.00 C ATOM 328 C ASN A 25 -6.767 2.861 1.085 1.00 0.00 C ATOM 329 O ASN A 25 -5.541 2.867 0.966 1.00 0.00 O ATOM 330 CB ASN A 25 -8.324 2.221 -0.765 1.00 0.00 C ATOM 331 CG ASN A 25 -7.495 3.212 -1.558 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.361 2.923 -1.941 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.058 4.389 -1.807 1.00 0.00 N ATOM 0 H ASN A 25 -9.544 1.327 1.181 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.938 0.911 0.226 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.566 1.366 -1.397 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.268 2.686 -0.482 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.548 5.097 -2.335 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.001 4.585 -1.470 1.00 0.00 H new ATOM 340 N SER A 26 -7.437 3.816 1.723 1.00 0.00 N ATOM 341 CA SER A 26 -6.755 4.952 2.331 1.00 0.00 C ATOM 342 C SER A 26 -5.644 4.483 3.265 1.00 0.00 C ATOM 343 O SER A 26 -4.578 5.096 3.338 1.00 0.00 O ATOM 344 CB SER A 26 -7.752 5.820 3.101 1.00 0.00 C ATOM 345 OG SER A 26 -8.777 6.299 2.247 1.00 0.00 O ATOM 0 H SER A 26 -8.451 3.825 1.832 1.00 0.00 H new ATOM 0 HA SER A 26 -6.308 5.545 1.533 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.192 5.241 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.230 6.662 3.556 1.00 0.00 H new ATOM 0 HG SER A 26 -9.402 6.850 2.763 1.00 0.00 H new ATOM 351 N HIS A 27 -5.901 3.392 3.979 1.00 0.00 N ATOM 352 CA HIS A 27 -4.923 2.839 4.909 1.00 0.00 C ATOM 353 C HIS A 27 -3.645 2.437 4.179 1.00 0.00 C ATOM 354 O HIS A 27 -2.545 2.559 4.718 1.00 0.00 O ATOM 355 CB HIS A 27 -5.509 1.630 5.639 1.00 0.00 C ATOM 356 CG HIS A 27 -6.690 1.963 6.498 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.070 1.201 7.583 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.575 2.985 6.429 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.139 1.739 8.142 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.465 2.823 7.462 1.00 0.00 N ATOM 0 H HIS A 27 -6.778 2.873 3.931 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.676 3.610 5.639 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.804 0.881 4.905 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.734 1.180 6.260 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.580 3.780 5.698 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.658 1.357 9.008 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.250 3.440 7.670 1.00 0.00 H new ATOM 368 N LEU A 28 -3.799 1.956 2.950 1.00 0.00 N ATOM 369 CA LEU A 28 -2.657 1.535 2.145 1.00 0.00 C ATOM 370 C LEU A 28 -2.050 2.719 1.400 1.00 0.00 C ATOM 371 O LEU A 28 -0.896 3.083 1.627 1.00 0.00 O ATOM 372 CB LEU A 28 -3.081 0.453 1.150 1.00 0.00 C ATOM 373 CG LEU A 28 -2.035 0.054 0.108 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.847 -0.621 0.775 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.650 -0.862 -0.941 1.00 0.00 C ATOM 0 H LEU A 28 -4.703 1.848 2.489 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.901 1.126 2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.364 -0.438 1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.973 0.798 0.627 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.682 0.958 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.113 -0.898 0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.391 0.066 1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.184 -1.516 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.892 -1.136 -1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.031 -1.762 -0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.468 -0.344 -1.441 1.00 0.00 H new ATOM 387 N VAL A 29 -2.835 3.317 0.510 1.00 0.00 N ATOM 388 CA VAL A 29 -2.377 4.463 -0.267 1.00 0.00 C ATOM 389 C VAL A 29 -1.550 5.413 0.592 1.00 0.00 C ATOM 390 O VAL A 29 -0.578 6.004 0.121 1.00 0.00 O ATOM 391 CB VAL A 29 -3.560 5.237 -0.877 1.00 0.00 C ATOM 392 CG1 VAL A 29 -4.176 6.171 0.154 1.00 0.00 C ATOM 393 CG2 VAL A 29 -3.112 6.010 -2.109 1.00 0.00 C ATOM 0 H VAL A 29 -3.792 3.027 0.309 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.756 4.072 -1.073 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.322 4.520 -1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.010 6.709 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.535 5.590 1.003 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.425 6.884 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.961 6.551 -2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.332 6.718 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.722 5.315 -2.853 1.00 0.00 H new ATOM 403 N ARG A 30 -1.943 5.555 1.853 1.00 0.00 N ATOM 404 CA ARG A 30 -1.238 6.435 2.778 1.00 0.00 C ATOM 405 C ARG A 30 -0.015 5.738 3.366 1.00 0.00 C ATOM 406 O ARG A 30 1.057 6.335 3.481 1.00 0.00 O ATOM 407 CB ARG A 30 -2.174 6.882 3.903 1.00 0.00 C ATOM 408 CG ARG A 30 -3.110 8.011 3.505 1.00 0.00 C ATOM 409 CD ARG A 30 -4.292 8.116 4.455 1.00 0.00 C ATOM 410 NE ARG A 30 -3.891 8.588 5.778 1.00 0.00 N ATOM 411 CZ ARG A 30 -4.720 9.181 6.630 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.990 9.372 6.299 1.00 0.00 N ATOM 413 NH2 ARG A 30 -4.280 9.582 7.816 1.00 0.00 N ATOM 0 H ARG A 30 -2.745 5.073 2.258 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.903 7.311 2.223 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.767 6.028 4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.576 7.201 4.756 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.563 8.954 3.498 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.471 7.845 2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.034 8.796 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.770 7.141 4.548 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.921 8.455 6.063 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.332 9.063 5.389 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.625 9.827 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.304 9.435 8.074 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.918 10.037 8.469 1.00 0.00 H new ATOM 427 N HIS A 31 -0.182 4.473 3.737 1.00 0.00 N ATOM 428 CA HIS A 31 0.909 3.695 4.313 1.00 0.00 C ATOM 429 C HIS A 31 2.131 3.715 3.400 1.00 0.00 C ATOM 430 O HIS A 31 3.235 4.050 3.832 1.00 0.00 O ATOM 431 CB HIS A 31 0.462 2.253 4.555 1.00 0.00 C ATOM 432 CG HIS A 31 1.586 1.264 4.523 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.306 0.906 5.643 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.113 0.555 3.497 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.228 0.021 5.308 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.131 -0.210 4.011 1.00 0.00 N ATOM 0 H HIS A 31 -1.062 3.965 3.649 1.00 0.00 H new ATOM 0 HA HIS A 31 1.182 4.148 5.266 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.036 2.193 5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.274 1.978 3.800 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.792 0.585 2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.940 -0.436 5.980 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.717 -0.852 3.478 1.00 0.00 H new ATOM 444 N ARG A 32 1.927 3.353 2.138 1.00 0.00 N ATOM 445 CA ARG A 32 3.013 3.327 1.166 1.00 0.00 C ATOM 446 C ARG A 32 3.943 4.522 1.358 1.00 0.00 C ATOM 447 O ARG A 32 5.120 4.469 1.002 1.00 0.00 O ATOM 448 CB ARG A 32 2.452 3.328 -0.258 1.00 0.00 C ATOM 449 CG ARG A 32 1.474 2.196 -0.527 1.00 0.00 C ATOM 450 CD ARG A 32 1.396 1.869 -2.010 1.00 0.00 C ATOM 451 NE ARG A 32 0.900 2.996 -2.795 1.00 0.00 N ATOM 452 CZ ARG A 32 1.150 3.157 -4.089 1.00 0.00 C ATOM 453 NH1 ARG A 32 1.886 2.268 -4.742 1.00 0.00 N ATOM 454 NH2 ARG A 32 0.664 4.210 -4.734 1.00 0.00 N ATOM 0 H ARG A 32 1.020 3.074 1.765 1.00 0.00 H new ATOM 0 HA ARG A 32 3.586 2.413 1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.953 4.279 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.278 3.259 -0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.781 1.309 0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.485 2.473 -0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.384 1.584 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.742 1.009 -2.157 1.00 0.00 H new ATOM 0 HE ARG A 32 0.330 3.698 -2.323 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.262 1.457 -4.250 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.076 2.395 -5.736 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.098 4.897 -4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.857 4.333 -5.728 1.00 0.00 H new ATOM 468 N GLY A 33 3.406 5.599 1.923 1.00 0.00 N ATOM 469 CA GLY A 33 4.202 6.791 2.152 1.00 0.00 C ATOM 470 C GLY A 33 5.446 6.509 2.971 1.00 0.00 C ATOM 471 O GLY A 33 6.531 6.996 2.650 1.00 0.00 O ATOM 0 H GLY A 33 2.434 5.667 2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.492 7.220 1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.595 7.537 2.665 1.00 0.00 H new ATOM 475 N ILE A 34 5.289 5.724 4.030 1.00 0.00 N ATOM 476 CA ILE A 34 6.409 5.379 4.897 1.00 0.00 C ATOM 477 C ILE A 34 7.651 5.037 4.082 1.00 0.00 C ATOM 478 O ILE A 34 8.778 5.164 4.562 1.00 0.00 O ATOM 479 CB ILE A 34 6.067 4.190 5.814 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.895 2.914 4.987 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.806 4.483 6.614 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.249 1.652 5.742 1.00 0.00 C ATOM 0 H ILE A 34 4.397 5.314 4.309 1.00 0.00 H new ATOM 0 HA ILE A 34 6.612 6.255 5.513 1.00 0.00 H new ATOM 0 HB ILE A 34 6.890 4.040 6.513 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.861 2.847 4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.519 2.982 4.096 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.578 3.633 7.257 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.962 5.371 7.227 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.974 4.655 5.931 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.103 0.788 5.094 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.291 1.697 6.058 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.608 1.561 6.619 1.00 0.00 H new ATOM 494 N HIS A 35 7.438 4.604 2.843 1.00 0.00 N ATOM 495 CA HIS A 35 8.541 4.245 1.958 1.00 0.00 C ATOM 496 C HIS A 35 9.034 5.464 1.183 1.00 0.00 C ATOM 497 O HIS A 35 10.238 5.686 1.055 1.00 0.00 O ATOM 498 CB HIS A 35 8.106 3.149 0.985 1.00 0.00 C ATOM 499 CG HIS A 35 7.580 1.921 1.662 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.373 0.839 1.980 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.332 1.608 2.083 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.636 -0.087 2.566 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.394 0.355 2.641 1.00 0.00 N ATOM 0 H HIS A 35 6.512 4.493 2.429 1.00 0.00 H new ATOM 0 HA HIS A 35 9.360 3.871 2.572 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.337 3.547 0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.954 2.873 0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.452 2.228 1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.989 -1.043 2.923 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.608 -0.152 3.048 1.00 0.00 H new