USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 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 15 CYS SG : rot 45:sc= 0.132 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= -0.825 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -2.75 F(o=-10!,f=-9.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.85! C(o=-9.3!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.139 (180deg=-0.649) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0331 (180deg=-0.256) USER MOD Single : A 27 ASN : amide:sc= -1.98 X(o=-2,f=-2.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.043 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.623 -8.887 -3.494 1.00 0.00 N ATOM 88 CA GLU A 10 -9.225 -9.242 -3.706 1.00 0.00 C ATOM 89 C GLU A 10 -8.461 -8.086 -4.347 1.00 0.00 C ATOM 90 O GLU A 10 -9.054 -7.092 -4.768 1.00 0.00 O ATOM 91 CB GLU A 10 -9.120 -10.487 -4.588 1.00 0.00 C ATOM 92 CG GLU A 10 -9.547 -11.767 -3.888 1.00 0.00 C ATOM 93 CD GLU A 10 -9.399 -12.992 -4.769 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.090 -13.063 -5.807 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.592 -13.879 -4.421 1.00 0.00 O ATOM 0 HA GLU A 10 -8.780 -9.455 -2.734 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.736 -10.346 -5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.090 -10.595 -4.928 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.950 -11.899 -2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.586 -11.675 -3.572 1.00 0.00 H new ATOM 102 N LYS A 11 -7.142 -8.223 -4.416 1.00 0.00 N ATOM 103 CA LYS A 11 -6.295 -7.192 -5.005 1.00 0.00 C ATOM 104 C LYS A 11 -5.572 -7.722 -6.239 1.00 0.00 C ATOM 105 O LYS A 11 -4.661 -8.544 -6.150 1.00 0.00 O ATOM 106 CB LYS A 11 -5.274 -6.694 -3.979 1.00 0.00 C ATOM 107 CG LYS A 11 -5.898 -6.253 -2.666 1.00 0.00 C ATOM 108 CD LYS A 11 -4.912 -6.365 -1.515 1.00 0.00 C ATOM 109 CE LYS A 11 -5.492 -5.800 -0.227 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.331 -6.801 0.489 1.00 0.00 N ATOM 0 H LYS A 11 -6.635 -9.038 -4.071 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.933 -6.362 -5.307 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.553 -7.488 -3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.719 -5.859 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.241 -5.222 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.775 -6.864 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.642 -7.411 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.995 -5.832 -1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.681 -5.474 0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.092 -4.919 -0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.708 -6.378 1.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.120 -7.094 -0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.752 -7.631 0.729 1.00 0.00 H new ATOM 124 N PRO A 12 -5.986 -7.240 -7.420 1.00 0.00 N ATOM 125 CA PRO A 12 -5.391 -7.649 -8.696 1.00 0.00 C ATOM 126 C PRO A 12 -3.970 -7.122 -8.868 1.00 0.00 C ATOM 127 O PRO A 12 -3.122 -7.780 -9.471 1.00 0.00 O ATOM 128 CB PRO A 12 -6.322 -7.027 -9.739 1.00 0.00 C ATOM 129 CG PRO A 12 -6.940 -5.861 -9.047 1.00 0.00 C ATOM 130 CD PRO A 12 -7.068 -6.257 -7.602 1.00 0.00 C ATOM 0 HA PRO A 12 -5.304 -8.733 -8.776 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.771 -6.714 -10.626 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.079 -7.739 -10.069 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.321 -4.970 -9.154 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.914 -5.625 -9.475 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.948 -5.400 -6.939 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.045 -6.691 -7.389 1.00 0.00 H new ATOM 138 N TYR A 13 -3.717 -5.933 -8.334 1.00 0.00 N ATOM 139 CA TYR A 13 -2.399 -5.317 -8.430 1.00 0.00 C ATOM 140 C TYR A 13 -1.456 -5.878 -7.369 1.00 0.00 C ATOM 141 O TYR A 13 -1.775 -5.884 -6.180 1.00 0.00 O ATOM 142 CB TYR A 13 -2.510 -3.799 -8.278 1.00 0.00 C ATOM 143 CG TYR A 13 -3.611 -3.185 -9.114 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.897 -3.044 -8.608 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.364 -2.747 -10.409 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.906 -2.485 -9.369 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.366 -2.185 -11.176 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.635 -2.057 -10.652 1.00 0.00 C ATOM 149 OH TYR A 13 -6.637 -1.498 -11.412 1.00 0.00 O ATOM 0 H TYR A 13 -4.407 -5.376 -7.830 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.989 -5.548 -9.413 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.685 -3.559 -7.229 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.559 -3.344 -8.554 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.112 -3.377 -7.603 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.372 -2.848 -10.823 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.901 -2.384 -8.962 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.157 -1.848 -12.180 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.281 -1.249 -12.290 1.00 0.00 H new ATOM 159 N ARG A 14 -0.294 -6.347 -7.809 1.00 0.00 N ATOM 160 CA ARG A 14 0.696 -6.911 -6.899 1.00 0.00 C ATOM 161 C ARG A 14 2.079 -6.323 -7.168 1.00 0.00 C ATOM 162 O ARG A 14 2.615 -6.448 -8.270 1.00 0.00 O ATOM 163 CB ARG A 14 0.741 -8.433 -7.040 1.00 0.00 C ATOM 164 CG ARG A 14 1.115 -9.153 -5.755 1.00 0.00 C ATOM 165 CD ARG A 14 1.020 -10.663 -5.914 1.00 0.00 C ATOM 166 NE ARG A 14 2.068 -11.189 -6.783 1.00 0.00 N ATOM 167 CZ ARG A 14 3.290 -11.492 -6.360 1.00 0.00 C ATOM 168 NH1 ARG A 14 3.615 -11.323 -5.086 1.00 0.00 N ATOM 169 NH2 ARG A 14 4.190 -11.966 -7.212 1.00 0.00 N ATOM 0 H ARG A 14 -0.014 -6.348 -8.790 1.00 0.00 H new ATOM 0 HA ARG A 14 0.403 -6.656 -5.880 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.234 -8.787 -7.374 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.459 -8.696 -7.816 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.130 -8.880 -5.466 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.456 -8.829 -4.950 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.090 -11.136 -4.934 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.044 -10.924 -6.324 1.00 0.00 H new ATOM 0 HE ARG A 14 1.850 -11.332 -7.769 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.926 -10.959 -4.428 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.554 -11.557 -4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.944 -12.098 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.128 -12.198 -6.886 1.00 0.00 H new ATOM 183 N CYS A 15 2.651 -5.682 -6.154 1.00 0.00 N ATOM 184 CA CYS A 15 3.970 -5.074 -6.280 1.00 0.00 C ATOM 185 C CYS A 15 4.961 -6.050 -6.906 1.00 0.00 C ATOM 186 O CYS A 15 4.807 -7.266 -6.794 1.00 0.00 O ATOM 187 CB CYS A 15 4.478 -4.622 -4.910 1.00 0.00 C ATOM 188 SG CYS A 15 6.245 -4.179 -4.882 1.00 0.00 S ATOM 0 H CYS A 15 2.221 -5.570 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 15 3.882 -4.205 -6.932 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.893 -3.762 -4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.303 -5.420 -4.188 1.00 0.00 H new ATOM 0 HG CYS A 15 6.524 -3.442 -5.916 1.00 0.00 H new ATOM 193 N GLY A 16 5.981 -5.509 -7.566 1.00 0.00 N ATOM 194 CA GLY A 16 6.983 -6.345 -8.200 1.00 0.00 C ATOM 195 C GLY A 16 8.254 -6.450 -7.380 1.00 0.00 C ATOM 196 O GLY A 16 8.946 -7.466 -7.425 1.00 0.00 O ATOM 0 H GLY A 16 6.131 -4.506 -7.673 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.573 -7.342 -8.358 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.221 -5.939 -9.183 1.00 0.00 H new ATOM 200 N GLU A 17 8.562 -5.396 -6.631 1.00 0.00 N ATOM 201 CA GLU A 17 9.760 -5.373 -5.801 1.00 0.00 C ATOM 202 C GLU A 17 9.698 -6.456 -4.727 1.00 0.00 C ATOM 203 O GLU A 17 10.521 -7.371 -4.703 1.00 0.00 O ATOM 204 CB GLU A 17 9.929 -4.000 -5.147 1.00 0.00 C ATOM 205 CG GLU A 17 11.376 -3.637 -4.859 1.00 0.00 C ATOM 206 CD GLU A 17 12.296 -3.937 -6.027 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.057 -3.392 -7.125 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.255 -4.716 -5.843 1.00 0.00 O ATOM 0 H GLU A 17 7.998 -4.547 -6.582 1.00 0.00 H new ATOM 0 HA GLU A 17 10.619 -5.570 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.496 -3.241 -5.798 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.365 -3.979 -4.214 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.439 -2.577 -4.615 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.717 -4.187 -3.982 1.00 0.00 H new ATOM 215 N CYS A 18 8.716 -6.344 -3.839 1.00 0.00 N ATOM 216 CA CYS A 18 8.544 -7.311 -2.761 1.00 0.00 C ATOM 217 C CYS A 18 7.480 -8.344 -3.121 1.00 0.00 C ATOM 218 O CYS A 18 7.656 -9.539 -2.887 1.00 0.00 O ATOM 219 CB CYS A 18 8.160 -6.597 -1.464 1.00 0.00 C ATOM 220 SG CYS A 18 6.603 -5.656 -1.565 1.00 0.00 S ATOM 0 H CYS A 18 8.026 -5.592 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 18 9.492 -7.828 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.074 -7.336 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.965 -5.918 -1.184 1.00 0.00 H new ATOM 0 HG CYS A 18 6.488 -5.134 -2.750 1.00 0.00 H new ATOM 225 N GLY A 19 6.375 -7.873 -3.692 1.00 0.00 N ATOM 226 CA GLY A 19 5.299 -8.768 -4.075 1.00 0.00 C ATOM 227 C GLY A 19 4.001 -8.454 -3.357 1.00 0.00 C ATOM 228 O GLY A 19 3.079 -9.270 -3.340 1.00 0.00 O ATOM 0 H GLY A 19 6.206 -6.888 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.141 -8.701 -5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.591 -9.796 -3.859 1.00 0.00 H new ATOM 232 N LYS A 20 3.928 -7.269 -2.761 1.00 0.00 N ATOM 233 CA LYS A 20 2.734 -6.849 -2.037 1.00 0.00 C ATOM 234 C LYS A 20 1.525 -6.799 -2.966 1.00 0.00 C ATOM 235 O LYS A 20 1.611 -7.177 -4.134 1.00 0.00 O ATOM 236 CB LYS A 20 2.957 -5.476 -1.399 1.00 0.00 C ATOM 237 CG LYS A 20 3.471 -5.545 0.029 1.00 0.00 C ATOM 238 CD LYS A 20 3.016 -4.347 0.845 1.00 0.00 C ATOM 239 CE LYS A 20 3.208 -4.582 2.335 1.00 0.00 C ATOM 240 NZ LYS A 20 2.406 -5.739 2.822 1.00 0.00 N ATOM 0 H LYS A 20 4.682 -6.582 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 20 2.538 -7.580 -1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.667 -4.914 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.018 -4.922 -1.412 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.117 -6.462 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.560 -5.589 0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.577 -3.463 0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.965 -4.144 0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.263 -4.759 2.542 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.922 -3.685 2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.243 -5.643 3.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.492 -5.761 2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.922 -6.622 2.635 1.00 0.00 H new ATOM 254 N ALA A 21 0.399 -6.329 -2.439 1.00 0.00 N ATOM 255 CA ALA A 21 -0.827 -6.227 -3.221 1.00 0.00 C ATOM 256 C ALA A 21 -1.700 -5.079 -2.726 1.00 0.00 C ATOM 257 O ALA A 21 -1.558 -4.622 -1.592 1.00 0.00 O ATOM 258 CB ALA A 21 -1.596 -7.539 -3.171 1.00 0.00 C ATOM 0 H ALA A 21 0.311 -6.013 -1.473 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.553 -6.019 -4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.509 -7.448 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.979 -8.338 -3.581 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.852 -7.772 -2.137 1.00 0.00 H new ATOM 264 N PHE A 22 -2.604 -4.617 -3.584 1.00 0.00 N ATOM 265 CA PHE A 22 -3.500 -3.521 -3.233 1.00 0.00 C ATOM 266 C PHE A 22 -4.729 -3.513 -4.138 1.00 0.00 C ATOM 267 O PHE A 22 -4.640 -3.823 -5.326 1.00 0.00 O ATOM 268 CB PHE A 22 -2.767 -2.182 -3.337 1.00 0.00 C ATOM 269 CG PHE A 22 -1.496 -2.131 -2.538 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.332 -2.700 -3.027 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.467 -1.515 -1.297 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.840 -2.654 -2.294 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.299 -1.466 -0.560 1.00 0.00 C ATOM 274 CZ PHE A 22 0.856 -2.037 -1.059 1.00 0.00 C ATOM 0 H PHE A 22 -2.735 -4.984 -4.526 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.829 -3.668 -2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.537 -1.983 -4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.431 -1.386 -3.000 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.339 -3.185 -3.992 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.367 -1.068 -0.901 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.742 -3.100 -2.687 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.289 -0.982 0.405 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.770 -2.001 -0.484 1.00 0.00 H new ATOM 284 N ALA A 23 -5.874 -3.156 -3.567 1.00 0.00 N ATOM 285 CA ALA A 23 -7.121 -3.105 -4.321 1.00 0.00 C ATOM 286 C ALA A 23 -7.069 -2.023 -5.394 1.00 0.00 C ATOM 287 O ALA A 23 -7.600 -2.199 -6.491 1.00 0.00 O ATOM 288 CB ALA A 23 -8.295 -2.867 -3.384 1.00 0.00 C ATOM 0 H ALA A 23 -5.964 -2.898 -2.584 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.257 -4.066 -4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.219 -2.831 -3.961 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.351 -3.678 -2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.157 -1.921 -2.861 1.00 0.00 H new ATOM 294 N GLN A 24 -6.428 -0.905 -5.070 1.00 0.00 N ATOM 295 CA GLN A 24 -6.310 0.206 -6.007 1.00 0.00 C ATOM 296 C GLN A 24 -4.846 0.521 -6.296 1.00 0.00 C ATOM 297 O GLN A 24 -3.981 0.345 -5.438 1.00 0.00 O ATOM 298 CB GLN A 24 -7.011 1.447 -5.451 1.00 0.00 C ATOM 299 CG GLN A 24 -8.508 1.468 -5.712 1.00 0.00 C ATOM 300 CD GLN A 24 -9.272 2.253 -4.664 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.142 3.474 -4.569 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.074 1.555 -3.869 1.00 0.00 N ATOM 0 H GLN A 24 -5.983 -0.744 -4.167 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.791 -0.086 -6.940 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.837 1.501 -4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.561 2.336 -5.892 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.696 1.902 -6.694 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.883 0.445 -5.739 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.151 0.544 -3.983 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.613 2.029 -3.144 1.00 0.00 H new ATOM 311 N LYS A 25 -4.575 0.987 -7.511 1.00 0.00 N ATOM 312 CA LYS A 25 -3.216 1.327 -7.914 1.00 0.00 C ATOM 313 C LYS A 25 -2.644 2.428 -7.026 1.00 0.00 C ATOM 314 O LYS A 25 -1.552 2.291 -6.476 1.00 0.00 O ATOM 315 CB LYS A 25 -3.193 1.774 -9.378 1.00 0.00 C ATOM 316 CG LYS A 25 -2.985 0.633 -10.359 1.00 0.00 C ATOM 317 CD LYS A 25 -1.595 0.032 -10.229 1.00 0.00 C ATOM 318 CE LYS A 25 -0.513 1.083 -10.424 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.724 1.872 -11.669 1.00 0.00 N ATOM 0 H LYS A 25 -5.279 1.138 -8.233 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.597 0.437 -7.802 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.132 2.276 -9.611 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.398 2.507 -9.513 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.734 -0.139 -10.184 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.132 0.995 -11.376 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.486 -0.426 -9.246 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.470 -0.761 -10.966 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.501 1.755 -9.566 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.462 0.597 -10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.140 2.405 -11.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.947 1.228 -12.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.513 2.535 -11.530 1.00 0.00 H new ATOM 333 N ALA A 26 -3.391 3.519 -6.891 1.00 0.00 N ATOM 334 CA ALA A 26 -2.960 4.642 -6.067 1.00 0.00 C ATOM 335 C ALA A 26 -2.315 4.158 -4.773 1.00 0.00 C ATOM 336 O ALA A 26 -1.367 4.765 -4.276 1.00 0.00 O ATOM 337 CB ALA A 26 -4.138 5.556 -5.762 1.00 0.00 C ATOM 0 H ALA A 26 -4.297 3.649 -7.341 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.213 5.205 -6.626 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.802 6.390 -5.146 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.553 5.938 -6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.904 4.996 -5.226 1.00 0.00 H new ATOM 343 N ASN A 27 -2.835 3.061 -4.232 1.00 0.00 N ATOM 344 CA ASN A 27 -2.310 2.496 -2.994 1.00 0.00 C ATOM 345 C ASN A 27 -0.984 1.784 -3.241 1.00 0.00 C ATOM 346 O ASN A 27 -0.093 1.793 -2.390 1.00 0.00 O ATOM 347 CB ASN A 27 -3.320 1.521 -2.386 1.00 0.00 C ATOM 348 CG ASN A 27 -3.011 1.198 -0.936 1.00 0.00 C ATOM 349 OD1 ASN A 27 -1.899 1.429 -0.461 1.00 0.00 O ATOM 350 ND2 ASN A 27 -3.997 0.662 -0.227 1.00 0.00 N ATOM 0 H ASN A 27 -3.619 2.546 -4.631 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.138 3.314 -2.294 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.320 1.948 -2.455 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.326 0.599 -2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.849 0.424 0.754 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.903 0.488 -0.663 1.00 0.00 H new ATOM 357 N LEU A 28 -0.858 1.167 -4.411 1.00 0.00 N ATOM 358 CA LEU A 28 0.360 0.450 -4.772 1.00 0.00 C ATOM 359 C LEU A 28 1.456 1.420 -5.200 1.00 0.00 C ATOM 360 O LEU A 28 2.561 1.405 -4.657 1.00 0.00 O ATOM 361 CB LEU A 28 0.075 -0.546 -5.898 1.00 0.00 C ATOM 362 CG LEU A 28 1.283 -0.991 -6.722 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.231 -1.824 -5.873 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.834 -1.774 -7.947 1.00 0.00 C ATOM 0 H LEU A 28 -1.585 1.149 -5.126 1.00 0.00 H new ATOM 0 HA LEU A 28 0.706 -0.095 -3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.389 -1.431 -5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.656 -0.101 -6.573 1.00 0.00 H new ATOM 0 HG LEU A 28 1.816 -0.102 -7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.085 -2.132 -6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.579 -1.230 -5.028 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.709 -2.708 -5.505 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.707 -2.083 -8.522 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.277 -2.656 -7.631 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.195 -1.145 -8.567 1.00 0.00 H new ATOM 376 N THR A 29 1.143 2.264 -6.178 1.00 0.00 N ATOM 377 CA THR A 29 2.100 3.242 -6.679 1.00 0.00 C ATOM 378 C THR A 29 2.778 3.985 -5.534 1.00 0.00 C ATOM 379 O THR A 29 3.980 4.245 -5.576 1.00 0.00 O ATOM 380 CB THR A 29 1.423 4.266 -7.610 1.00 0.00 C ATOM 381 OG1 THR A 29 0.984 3.620 -8.811 1.00 0.00 O ATOM 382 CG2 THR A 29 2.379 5.397 -7.957 1.00 0.00 C ATOM 0 H THR A 29 0.233 2.290 -6.639 1.00 0.00 H new ATOM 0 HA THR A 29 2.850 2.688 -7.244 1.00 0.00 H new ATOM 0 HB THR A 29 0.563 4.686 -7.088 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.553 4.277 -9.397 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.879 6.107 -8.615 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.689 5.905 -7.044 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.256 4.991 -8.461 1.00 0.00 H new ATOM 390 N GLN A 30 1.999 4.324 -4.511 1.00 0.00 N ATOM 391 CA GLN A 30 2.526 5.037 -3.354 1.00 0.00 C ATOM 392 C GLN A 30 3.382 4.117 -2.490 1.00 0.00 C ATOM 393 O GLN A 30 4.250 4.575 -1.747 1.00 0.00 O ATOM 394 CB GLN A 30 1.381 5.619 -2.522 1.00 0.00 C ATOM 395 CG GLN A 30 0.631 4.577 -1.708 1.00 0.00 C ATOM 396 CD GLN A 30 -0.224 5.193 -0.619 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.979 6.134 -0.864 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.110 4.664 0.594 1.00 0.00 N ATOM 0 H GLN A 30 1.002 4.116 -4.460 1.00 0.00 H new ATOM 0 HA GLN A 30 3.153 5.852 -3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.781 6.376 -1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.679 6.123 -3.187 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.002 3.989 -2.373 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.347 3.889 -1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.528 3.884 0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.661 5.037 1.367 1.00 0.00 H new ATOM 407 N HIS A 31 3.131 2.815 -2.592 1.00 0.00 N ATOM 408 CA HIS A 31 3.878 1.830 -1.820 1.00 0.00 C ATOM 409 C HIS A 31 5.276 1.632 -2.399 1.00 0.00 C ATOM 410 O HIS A 31 6.259 1.570 -1.662 1.00 0.00 O ATOM 411 CB HIS A 31 3.131 0.496 -1.795 1.00 0.00 C ATOM 412 CG HIS A 31 4.033 -0.694 -1.682 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.648 -1.432 -2.636 1.00 0.00 N flip ATOM 414 CD2 HIS A 31 4.392 -1.255 -0.475 1.00 0.00 C flip ATOM 415 CE1 HIS A 31 5.361 -2.414 -1.994 1.00 0.00 C flip ATOM 416 NE2 HIS A 31 5.191 -2.285 -0.690 1.00 0.00 N flip ATOM 0 H HIS A 31 2.416 2.419 -3.202 1.00 0.00 H new ATOM 0 HA HIS A 31 3.975 2.203 -0.800 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.435 0.495 -0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.536 0.405 -2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.070 -0.907 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.963 -3.170 -2.477 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.606 -2.879 0.028 1.00 0.00 H new ATOM 424 N GLN A 32 5.355 1.534 -3.722 1.00 0.00 N ATOM 425 CA GLN A 32 6.632 1.342 -4.399 1.00 0.00 C ATOM 426 C GLN A 32 7.659 2.365 -3.923 1.00 0.00 C ATOM 427 O GLN A 32 8.858 2.087 -3.894 1.00 0.00 O ATOM 428 CB GLN A 32 6.451 1.449 -5.914 1.00 0.00 C ATOM 429 CG GLN A 32 5.262 0.663 -6.442 1.00 0.00 C ATOM 430 CD GLN A 32 5.237 0.590 -7.956 1.00 0.00 C ATOM 431 OE1 GLN A 32 5.577 1.555 -8.641 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.832 -0.558 -8.487 1.00 0.00 N ATOM 0 H GLN A 32 4.550 1.584 -4.346 1.00 0.00 H new ATOM 0 HA GLN A 32 6.999 0.345 -4.154 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.331 2.498 -6.184 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.357 1.095 -6.406 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.289 -0.347 -6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.340 1.125 -6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.559 -1.332 -7.881 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.794 -0.666 -9.501 1.00 0.00 H new ATOM 441 N ARG A 33 7.180 3.548 -3.553 1.00 0.00 N ATOM 442 CA ARG A 33 8.057 4.613 -3.080 1.00 0.00 C ATOM 443 C ARG A 33 8.963 4.114 -1.958 1.00 0.00 C ATOM 444 O ARG A 33 10.061 4.633 -1.756 1.00 0.00 O ATOM 445 CB ARG A 33 7.231 5.804 -2.592 1.00 0.00 C ATOM 446 CG ARG A 33 6.139 6.226 -3.561 1.00 0.00 C ATOM 447 CD ARG A 33 5.755 7.684 -3.366 1.00 0.00 C ATOM 448 NE ARG A 33 4.674 7.841 -2.396 1.00 0.00 N ATOM 449 CZ ARG A 33 3.891 8.912 -2.335 1.00 0.00 C ATOM 450 NH1 ARG A 33 4.066 9.915 -3.184 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.929 8.980 -1.423 1.00 0.00 N ATOM 0 H ARG A 33 6.190 3.793 -3.571 1.00 0.00 H new ATOM 0 HA ARG A 33 8.683 4.931 -3.914 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.777 5.552 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.896 6.649 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.480 6.072 -4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.261 5.595 -3.419 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.627 8.247 -3.032 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.449 8.109 -4.322 1.00 0.00 H new ATOM 0 HE ARG A 33 4.512 7.087 -1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.804 9.866 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.463 10.736 -3.135 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.791 8.210 -0.769 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.328 9.803 -1.376 1.00 0.00 H new ATOM 465 N ILE A 34 8.495 3.104 -1.232 1.00 0.00 N ATOM 466 CA ILE A 34 9.263 2.535 -0.132 1.00 0.00 C ATOM 467 C ILE A 34 10.565 1.918 -0.631 1.00 0.00 C ATOM 468 O ILE A 34 11.598 1.999 0.035 1.00 0.00 O ATOM 469 CB ILE A 34 8.455 1.461 0.622 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.455 0.148 -0.163 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.032 1.941 0.864 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.730 -0.977 0.542 1.00 0.00 C ATOM 0 H ILE A 34 7.588 2.663 -1.386 1.00 0.00 H new ATOM 0 HA ILE A 34 9.490 3.354 0.551 1.00 0.00 H new ATOM 0 HB ILE A 34 8.926 1.284 1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.991 0.315 -1.135 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.485 -0.155 -0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.474 1.171 1.397 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.052 2.853 1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.549 2.143 -0.092 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.770 -1.877 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.207 -1.172 1.503 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.690 -0.694 0.704 1.00 0.00 H new ATOM 484 N HIS A 35 10.509 1.303 -1.808 1.00 0.00 N ATOM 485 CA HIS A 35 11.686 0.674 -2.398 1.00 0.00 C ATOM 486 C HIS A 35 12.586 1.716 -3.056 1.00 0.00 C ATOM 487 O HIS A 35 13.808 1.680 -2.906 1.00 0.00 O ATOM 488 CB HIS A 35 11.266 -0.376 -3.427 1.00 0.00 C ATOM 489 CG HIS A 35 10.302 -1.389 -2.890 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.593 -2.212 -1.823 1.00 0.00 N ATOM 491 CD2 HIS A 35 9.045 -1.708 -3.278 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.557 -2.995 -1.579 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.605 -2.709 -2.448 1.00 0.00 N ATOM 0 H HIS A 35 9.662 1.227 -2.372 1.00 0.00 H new ATOM 0 HA HIS A 35 12.246 0.187 -1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.814 0.126 -4.282 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.155 -0.890 -3.793 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.471 -2.216 -1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.491 -1.259 -4.089 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.499 -3.742 -0.801 1.00 0.00 H new