USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 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 130:sc= -2.12 USER MOD Set 1.2: A 18 CYS SG : rot -65:sc= -0.515 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.35 K(o=-13,f=-17!) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0051 X(o=-13,f=-13) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.94! K(o=-13!,f=-12) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 26 GLN : amide:sc= -0.0506 X(o=-0.051,f=-0.051) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 72:sc= 0.0983 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.847 -3.422 -0.272 1.00 0.00 N ATOM 125 CA PRO A 12 -11.491 -3.699 -1.667 1.00 0.00 C ATOM 126 C PRO A 12 -10.270 -2.907 -2.123 1.00 0.00 C ATOM 127 O PRO A 12 -9.855 -2.998 -3.278 1.00 0.00 O ATOM 128 CB PRO A 12 -12.735 -3.258 -2.444 1.00 0.00 C ATOM 129 CG PRO A 12 -13.384 -2.239 -1.573 1.00 0.00 C ATOM 130 CD PRO A 12 -13.104 -2.664 -0.158 1.00 0.00 C ATOM 0 HA PRO A 12 -11.224 -4.745 -1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.468 -2.838 -3.414 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.402 -4.099 -2.634 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.981 -1.245 -1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.457 -2.191 -1.761 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.997 -1.806 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.909 -3.279 0.244 1.00 0.00 H new ATOM 138 N TYR A 13 -9.700 -2.131 -1.208 1.00 0.00 N ATOM 139 CA TYR A 13 -8.527 -1.322 -1.517 1.00 0.00 C ATOM 140 C TYR A 13 -7.358 -1.687 -0.607 1.00 0.00 C ATOM 141 O TYR A 13 -7.539 -1.928 0.586 1.00 0.00 O ATOM 142 CB TYR A 13 -8.855 0.165 -1.372 1.00 0.00 C ATOM 143 CG TYR A 13 -10.112 0.582 -2.102 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.082 0.893 -3.456 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.330 0.663 -1.438 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.228 1.275 -4.126 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.481 1.042 -2.101 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.425 1.348 -3.445 1.00 0.00 C ATOM 149 OH TYR A 13 -13.568 1.726 -4.109 1.00 0.00 O ATOM 0 H TYR A 13 -10.031 -2.045 -0.247 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.238 -1.525 -2.548 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.964 0.403 -0.314 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.016 0.752 -1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.147 0.835 -3.994 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.378 0.426 -0.385 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.187 1.515 -5.178 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.420 1.098 -1.570 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.324 1.725 -3.485 1.00 0.00 H new ATOM 159 N GLU A 14 -6.159 -1.724 -1.180 1.00 0.00 N ATOM 160 CA GLU A 14 -4.960 -2.060 -0.421 1.00 0.00 C ATOM 161 C GLU A 14 -3.714 -1.491 -1.093 1.00 0.00 C ATOM 162 O GLU A 14 -3.264 -1.996 -2.122 1.00 0.00 O ATOM 163 CB GLU A 14 -4.828 -3.578 -0.278 1.00 0.00 C ATOM 164 CG GLU A 14 -3.835 -4.005 0.789 1.00 0.00 C ATOM 165 CD GLU A 14 -3.897 -5.491 1.082 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.008 -6.060 1.032 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.835 -6.086 1.361 1.00 0.00 O ATOM 0 H GLU A 14 -5.992 -1.526 -2.167 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.052 -1.616 0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.805 -3.998 -0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.523 -3.999 -1.236 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.827 -3.744 0.467 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.031 -3.449 1.706 1.00 0.00 H new ATOM 174 N CYS A 15 -3.160 -0.437 -0.504 1.00 0.00 N ATOM 175 CA CYS A 15 -1.967 0.203 -1.044 1.00 0.00 C ATOM 176 C CYS A 15 -0.849 -0.815 -1.248 1.00 0.00 C ATOM 177 O CYS A 15 -0.667 -1.723 -0.437 1.00 0.00 O ATOM 178 CB CYS A 15 -1.492 1.317 -0.109 1.00 0.00 C ATOM 179 SG CYS A 15 -0.667 2.701 -0.959 1.00 0.00 S ATOM 0 H CYS A 15 -3.519 -0.007 0.349 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.223 0.635 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.349 1.703 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.805 0.893 0.624 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.190 3.825 -0.567 1.00 0.00 H new ATOM 184 N SER A 16 -0.103 -0.657 -2.337 1.00 0.00 N ATOM 185 CA SER A 16 0.995 -1.564 -2.650 1.00 0.00 C ATOM 186 C SER A 16 2.337 -0.938 -2.286 1.00 0.00 C ATOM 187 O SER A 16 3.154 -1.549 -1.596 1.00 0.00 O ATOM 188 CB SER A 16 0.976 -1.927 -4.136 1.00 0.00 C ATOM 189 OG SER A 16 2.012 -2.841 -4.451 1.00 0.00 O ATOM 0 H SER A 16 -0.239 0.091 -3.017 1.00 0.00 H new ATOM 0 HA SER A 16 0.864 -2.471 -2.059 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.011 -2.363 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.089 -1.024 -4.736 1.00 0.00 H new ATOM 0 HG SER A 16 1.977 -3.058 -5.406 1.00 0.00 H new ATOM 195 N VAL A 17 2.559 0.286 -2.754 1.00 0.00 N ATOM 196 CA VAL A 17 3.802 0.997 -2.478 1.00 0.00 C ATOM 197 C VAL A 17 4.282 0.732 -1.055 1.00 0.00 C ATOM 198 O VAL A 17 5.441 0.379 -0.835 1.00 0.00 O ATOM 199 CB VAL A 17 3.636 2.515 -2.677 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.545 2.853 -4.157 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.411 3.020 -1.930 1.00 0.00 C ATOM 0 H VAL A 17 1.894 0.806 -3.326 1.00 0.00 H new ATOM 0 HA VAL A 17 4.544 0.624 -3.184 1.00 0.00 H new ATOM 0 HB VAL A 17 4.514 3.015 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.428 3.930 -4.278 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.455 2.528 -4.661 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.686 2.343 -4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.310 4.095 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.521 2.515 -2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.523 2.813 -0.866 1.00 0.00 H new ATOM 211 N CYS A 18 3.383 0.903 -0.092 1.00 0.00 N ATOM 212 CA CYS A 18 3.714 0.681 1.311 1.00 0.00 C ATOM 213 C CYS A 18 3.146 -0.647 1.801 1.00 0.00 C ATOM 214 O CYS A 18 3.823 -1.408 2.491 1.00 0.00 O ATOM 215 CB CYS A 18 3.175 1.827 2.170 1.00 0.00 C ATOM 216 SG CYS A 18 1.357 1.896 2.262 1.00 0.00 S ATOM 0 H CYS A 18 2.420 1.195 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 18 4.800 0.646 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.576 1.730 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.544 2.771 1.770 1.00 0.00 H new ATOM 0 HG CYS A 18 0.872 2.157 1.084 1.00 0.00 H new ATOM 221 N GLY A 19 1.896 -0.920 1.438 1.00 0.00 N ATOM 222 CA GLY A 19 1.257 -2.157 1.849 1.00 0.00 C ATOM 223 C GLY A 19 0.227 -1.942 2.940 1.00 0.00 C ATOM 224 O GLY A 19 0.244 -2.626 3.964 1.00 0.00 O ATOM 0 H GLY A 19 1.315 -0.307 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.777 -2.619 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.016 -2.855 2.203 1.00 0.00 H new ATOM 228 N LYS A 20 -0.673 -0.990 2.722 1.00 0.00 N ATOM 229 CA LYS A 20 -1.717 -0.686 3.694 1.00 0.00 C ATOM 230 C LYS A 20 -3.097 -1.002 3.128 1.00 0.00 C ATOM 231 O LYS A 20 -3.223 -1.448 1.988 1.00 0.00 O ATOM 232 CB LYS A 20 -1.647 0.787 4.104 1.00 0.00 C ATOM 233 CG LYS A 20 -2.248 1.067 5.471 1.00 0.00 C ATOM 234 CD LYS A 20 -1.565 2.243 6.149 1.00 0.00 C ATOM 235 CE LYS A 20 -0.219 1.844 6.734 1.00 0.00 C ATOM 236 NZ LYS A 20 0.738 2.985 6.751 1.00 0.00 N ATOM 0 H LYS A 20 -0.701 -0.415 1.880 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.553 -1.310 4.573 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.605 1.107 4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.166 1.388 3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.313 1.275 5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.156 0.180 6.098 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.425 3.049 5.428 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.206 2.631 6.940 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.360 1.473 7.749 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.202 1.025 6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.643 2.673 7.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.892 3.323 5.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.348 3.757 7.328 1.00 0.00 H new ATOM 250 N ALA A 21 -4.129 -0.767 3.931 1.00 0.00 N ATOM 251 CA ALA A 21 -5.500 -1.024 3.508 1.00 0.00 C ATOM 252 C ALA A 21 -6.439 0.077 3.990 1.00 0.00 C ATOM 253 O ALA A 21 -6.277 0.608 5.089 1.00 0.00 O ATOM 254 CB ALA A 21 -5.966 -2.379 4.021 1.00 0.00 C ATOM 0 H ALA A 21 -4.042 -0.399 4.878 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.522 -1.033 2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.991 -2.557 3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.319 -3.161 3.623 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.922 -2.391 5.110 1.00 0.00 H new ATOM 260 N PHE A 22 -7.420 0.417 3.160 1.00 0.00 N ATOM 261 CA PHE A 22 -8.384 1.457 3.502 1.00 0.00 C ATOM 262 C PHE A 22 -9.769 1.113 2.960 1.00 0.00 C ATOM 263 O PHE A 22 -9.958 0.977 1.752 1.00 0.00 O ATOM 264 CB PHE A 22 -7.927 2.807 2.946 1.00 0.00 C ATOM 265 CG PHE A 22 -6.483 3.113 3.224 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.488 2.647 2.381 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.122 3.866 4.330 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.158 2.927 2.635 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.794 4.149 4.588 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.811 3.678 3.740 1.00 0.00 C ATOM 0 H PHE A 22 -7.568 -0.012 2.247 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.444 1.521 4.589 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.092 2.822 1.869 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.546 3.595 3.374 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.754 2.058 1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.886 4.236 4.997 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.391 2.558 1.969 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.525 4.738 5.452 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.773 3.897 3.941 1.00 0.00 H new ATOM 280 N SER A 23 -10.733 0.974 3.865 1.00 0.00 N ATOM 281 CA SER A 23 -12.100 0.642 3.480 1.00 0.00 C ATOM 282 C SER A 23 -12.624 1.625 2.437 1.00 0.00 C ATOM 283 O SER A 23 -13.396 1.256 1.552 1.00 0.00 O ATOM 284 CB SER A 23 -13.013 0.647 4.707 1.00 0.00 C ATOM 285 OG SER A 23 -14.052 -0.307 4.573 1.00 0.00 O ATOM 0 H SER A 23 -10.593 1.086 4.869 1.00 0.00 H new ATOM 0 HA SER A 23 -12.097 -0.357 3.043 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.428 0.429 5.600 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.442 1.640 4.841 1.00 0.00 H new ATOM 0 HG SER A 23 -14.621 -0.285 5.371 1.00 0.00 H new ATOM 291 N HIS A 24 -12.199 2.880 2.549 1.00 0.00 N ATOM 292 CA HIS A 24 -12.625 3.917 1.617 1.00 0.00 C ATOM 293 C HIS A 24 -11.484 4.312 0.684 1.00 0.00 C ATOM 294 O HIS A 24 -10.362 4.553 1.129 1.00 0.00 O ATOM 295 CB HIS A 24 -13.123 5.145 2.380 1.00 0.00 C ATOM 296 CG HIS A 24 -14.297 5.816 1.735 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.201 7.011 1.055 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.599 5.450 1.669 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.393 7.353 0.599 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.259 6.422 0.957 1.00 0.00 N ATOM 0 H HIS A 24 -11.560 3.203 3.276 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.441 3.516 1.015 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.396 4.847 3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.308 5.863 2.468 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.037 4.560 2.096 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.621 8.242 0.030 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.256 6.424 0.740 1.00 0.00 H new ATOM 308 N ARG A 25 -11.778 4.374 -0.610 1.00 0.00 N ATOM 309 CA ARG A 25 -10.776 4.736 -1.605 1.00 0.00 C ATOM 310 C ARG A 25 -10.237 6.140 -1.347 1.00 0.00 C ATOM 311 O ARG A 25 -9.066 6.421 -1.599 1.00 0.00 O ATOM 312 CB ARG A 25 -11.372 4.658 -3.012 1.00 0.00 C ATOM 313 CG ARG A 25 -12.638 5.480 -3.184 1.00 0.00 C ATOM 314 CD ARG A 25 -13.114 5.475 -4.628 1.00 0.00 C ATOM 315 NE ARG A 25 -14.349 6.236 -4.800 1.00 0.00 N ATOM 316 CZ ARG A 25 -15.033 6.278 -5.938 1.00 0.00 C ATOM 317 NH1 ARG A 25 -14.606 5.605 -6.998 1.00 0.00 N ATOM 318 NH2 ARG A 25 -16.148 6.993 -6.016 1.00 0.00 N ATOM 0 H ARG A 25 -12.702 4.178 -0.994 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.951 4.028 -1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.628 4.998 -3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.591 3.616 -3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.422 5.082 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.453 6.506 -2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.337 5.895 -5.267 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.273 4.447 -4.954 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.705 6.764 -4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.750 5.053 -6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.133 5.639 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -16.480 7.510 -5.202 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.673 7.025 -6.890 1.00 0.00 H new ATOM 332 N GLN A 26 -11.100 7.017 -0.843 1.00 0.00 N ATOM 333 CA GLN A 26 -10.710 8.391 -0.552 1.00 0.00 C ATOM 334 C GLN A 26 -9.485 8.429 0.355 1.00 0.00 C ATOM 335 O GLN A 26 -8.537 9.174 0.104 1.00 0.00 O ATOM 336 CB GLN A 26 -11.869 9.144 0.104 1.00 0.00 C ATOM 337 CG GLN A 26 -11.703 10.655 0.081 1.00 0.00 C ATOM 338 CD GLN A 26 -11.896 11.242 -1.303 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.953 11.744 -1.914 1.00 0.00 O ATOM 340 NE2 GLN A 26 -13.124 11.182 -1.806 1.00 0.00 N ATOM 0 H GLN A 26 -12.073 6.800 -0.628 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.457 8.877 -1.494 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.797 8.881 -0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.967 8.813 1.138 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.421 11.106 0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.709 10.913 0.446 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.877 10.757 -1.265 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.314 11.561 -2.734 1.00 0.00 H new ATOM 349 N SER A 27 -9.511 7.622 1.411 1.00 0.00 N ATOM 350 CA SER A 27 -8.403 7.566 2.358 1.00 0.00 C ATOM 351 C SER A 27 -7.124 7.099 1.671 1.00 0.00 C ATOM 352 O SER A 27 -6.046 7.651 1.899 1.00 0.00 O ATOM 353 CB SER A 27 -8.744 6.629 3.518 1.00 0.00 C ATOM 354 OG SER A 27 -8.094 7.037 4.710 1.00 0.00 O ATOM 0 H SER A 27 -10.287 6.998 1.632 1.00 0.00 H new ATOM 0 HA SER A 27 -8.239 8.571 2.748 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.823 6.616 3.674 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.446 5.611 3.267 1.00 0.00 H new ATOM 0 HG SER A 27 -8.329 6.424 5.437 1.00 0.00 H new ATOM 360 N LEU A 28 -7.250 6.080 0.829 1.00 0.00 N ATOM 361 CA LEU A 28 -6.105 5.537 0.107 1.00 0.00 C ATOM 362 C LEU A 28 -5.472 6.598 -0.788 1.00 0.00 C ATOM 363 O LEU A 28 -4.255 6.782 -0.786 1.00 0.00 O ATOM 364 CB LEU A 28 -6.531 4.332 -0.734 1.00 0.00 C ATOM 365 CG LEU A 28 -5.504 3.823 -1.746 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.329 3.172 -1.033 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.151 2.845 -2.716 1.00 0.00 C ATOM 0 H LEU A 28 -8.134 5.613 0.629 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.364 5.217 0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.783 3.514 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.442 4.593 -1.272 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.130 4.674 -2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.609 2.816 -1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.850 3.902 -0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.685 2.331 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.406 2.493 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.553 1.996 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.958 3.344 -3.252 1.00 0.00 H new ATOM 379 N SER A 29 -6.308 7.295 -1.552 1.00 0.00 N ATOM 380 CA SER A 29 -5.831 8.337 -2.453 1.00 0.00 C ATOM 381 C SER A 29 -5.047 9.399 -1.689 1.00 0.00 C ATOM 382 O SER A 29 -3.900 9.699 -2.021 1.00 0.00 O ATOM 383 CB SER A 29 -7.007 8.984 -3.187 1.00 0.00 C ATOM 384 OG SER A 29 -7.704 8.033 -3.972 1.00 0.00 O ATOM 0 H SER A 29 -7.318 7.157 -1.565 1.00 0.00 H new ATOM 0 HA SER A 29 -5.166 7.875 -3.183 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.688 9.433 -2.464 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.643 9.790 -3.825 1.00 0.00 H new ATOM 0 HG SER A 29 -8.200 7.425 -3.385 1.00 0.00 H new ATOM 390 N VAL A 30 -5.674 9.966 -0.663 1.00 0.00 N ATOM 391 CA VAL A 30 -5.036 10.994 0.150 1.00 0.00 C ATOM 392 C VAL A 30 -3.856 10.425 0.929 1.00 0.00 C ATOM 393 O VAL A 30 -2.915 11.145 1.265 1.00 0.00 O ATOM 394 CB VAL A 30 -6.034 11.626 1.139 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.342 12.672 2.000 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.212 12.234 0.392 1.00 0.00 C ATOM 0 H VAL A 30 -6.624 9.730 -0.375 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.678 11.763 -0.535 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.414 10.843 1.795 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.062 13.108 2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.535 12.204 2.563 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.932 13.455 1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.907 12.676 1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.852 13.005 -0.289 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.722 11.457 -0.177 1.00 0.00 H new ATOM 406 N HIS A 31 -3.912 9.128 1.213 1.00 0.00 N ATOM 407 CA HIS A 31 -2.846 8.460 1.952 1.00 0.00 C ATOM 408 C HIS A 31 -1.598 8.308 1.088 1.00 0.00 C ATOM 409 O HIS A 31 -0.488 8.606 1.527 1.00 0.00 O ATOM 410 CB HIS A 31 -3.315 7.088 2.438 1.00 0.00 C ATOM 411 CG HIS A 31 -2.211 6.084 2.552 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.294 6.086 3.583 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.879 5.039 1.759 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.446 5.088 3.417 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.779 4.436 2.317 1.00 0.00 N ATOM 0 H HIS A 31 -4.684 8.518 0.943 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.595 9.076 2.815 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.795 7.201 3.410 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.072 6.708 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.385 4.736 0.855 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.380 4.846 4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.297 3.618 1.943 1.00 0.00 H new ATOM 423 N GLN A 32 -1.790 7.840 -0.142 1.00 0.00 N ATOM 424 CA GLN A 32 -0.679 7.647 -1.066 1.00 0.00 C ATOM 425 C GLN A 32 0.180 8.904 -1.155 1.00 0.00 C ATOM 426 O GLN A 32 1.341 8.846 -1.561 1.00 0.00 O ATOM 427 CB GLN A 32 -1.202 7.274 -2.454 1.00 0.00 C ATOM 428 CG GLN A 32 -1.534 5.797 -2.602 1.00 0.00 C ATOM 429 CD GLN A 32 -1.750 5.390 -4.046 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.683 6.219 -4.954 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.010 4.107 -4.267 1.00 0.00 N ATOM 0 H GLN A 32 -2.703 7.588 -0.521 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.061 6.833 -0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.095 7.862 -2.667 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.456 7.547 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.725 5.202 -2.178 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.432 5.571 -2.026 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.056 3.454 -3.485 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.163 3.774 -5.219 1.00 0.00 H new ATOM 440 N ARG A 33 -0.397 10.038 -0.773 1.00 0.00 N ATOM 441 CA ARG A 33 0.315 11.309 -0.812 1.00 0.00 C ATOM 442 C ARG A 33 1.574 11.253 0.049 1.00 0.00 C ATOM 443 O ARG A 33 2.629 11.753 -0.344 1.00 0.00 O ATOM 444 CB ARG A 33 -0.593 12.443 -0.331 1.00 0.00 C ATOM 445 CG ARG A 33 -1.841 12.625 -1.181 1.00 0.00 C ATOM 446 CD ARG A 33 -2.740 13.717 -0.623 1.00 0.00 C ATOM 447 NE ARG A 33 -3.952 13.888 -1.420 1.00 0.00 N ATOM 448 CZ ARG A 33 -3.958 14.393 -2.648 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.823 14.774 -3.218 1.00 0.00 N ATOM 450 NH2 ARG A 33 -5.101 14.518 -3.310 1.00 0.00 N ATOM 0 H ARG A 33 -1.356 10.103 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 33 0.608 11.500 -1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.890 12.247 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.027 13.374 -0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.554 12.875 -2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.392 11.686 -1.226 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.013 13.473 0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.191 14.658 -0.592 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.842 13.604 -1.011 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.942 14.680 -2.713 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.831 15.162 -4.161 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.976 14.226 -2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.104 14.906 -4.253 1.00 0.00 H new ATOM 464 N ILE A 34 1.455 10.642 1.223 1.00 0.00 N ATOM 465 CA ILE A 34 2.583 10.521 2.138 1.00 0.00 C ATOM 466 C ILE A 34 3.813 9.970 1.424 1.00 0.00 C ATOM 467 O ILE A 34 4.947 10.290 1.782 1.00 0.00 O ATOM 468 CB ILE A 34 2.244 9.607 3.331 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.337 8.137 2.918 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.856 9.926 3.865 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.051 7.173 4.048 1.00 0.00 C ATOM 0 H ILE A 34 0.589 10.223 1.563 1.00 0.00 H new ATOM 0 HA ILE A 34 2.799 11.523 2.508 1.00 0.00 H new ATOM 0 HB ILE A 34 2.968 9.788 4.125 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.634 7.951 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.335 7.940 2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.631 9.272 4.707 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.822 10.965 4.193 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.119 9.770 3.078 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.135 6.149 3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.770 7.332 4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.042 7.342 4.424 1.00 0.00 H new ATOM 483 N HIS A 35 3.581 9.141 0.411 1.00 0.00 N ATOM 484 CA HIS A 35 4.671 8.548 -0.356 1.00 0.00 C ATOM 485 C HIS A 35 5.261 9.560 -1.334 1.00 0.00 C ATOM 486 O HIS A 35 6.446 9.502 -1.662 1.00 0.00 O ATOM 487 CB HIS A 35 4.176 7.316 -1.115 1.00 0.00 C ATOM 488 CG HIS A 35 3.281 6.432 -0.303 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.585 6.028 0.980 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.084 5.874 -0.598 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.613 5.259 1.439 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.690 5.150 0.501 1.00 0.00 N ATOM 0 H HIS A 35 2.649 8.865 0.102 1.00 0.00 H new ATOM 0 HA HIS A 35 5.452 8.247 0.342 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.640 7.640 -2.007 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.036 6.737 -1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.540 5.978 -1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.579 4.798 2.415 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.825 4.615 0.580 1.00 0.00 H new