USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 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 -150:sc= -1.65 USER MOD Set 1.2: A 18 CYS SG : rot -161:sc= 0.103 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.05 K(o=-8.9,f=-12!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.35! C(o=-8.9!,f=-9.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.00347 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0496 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc=-0.000352 K(o=-0.00035,f=-1.7!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.212 F(o=-1.6,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.698 -3.462 0.464 1.00 0.00 N ATOM 125 CA PRO A 12 -11.420 -3.953 -0.889 1.00 0.00 C ATOM 126 C PRO A 12 -10.309 -3.164 -1.575 1.00 0.00 C ATOM 127 O PRO A 12 -10.032 -3.365 -2.758 1.00 0.00 O ATOM 128 CB PRO A 12 -12.749 -3.751 -1.621 1.00 0.00 C ATOM 129 CG PRO A 12 -13.423 -2.646 -0.883 1.00 0.00 C ATOM 130 CD PRO A 12 -13.007 -2.793 0.554 1.00 0.00 C ATOM 0 HA PRO A 12 -11.074 -4.987 -0.884 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.589 -3.489 -2.667 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.350 -4.660 -1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.125 -1.675 -1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.506 -2.713 -0.984 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.931 -1.826 1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.724 -3.387 1.121 1.00 0.00 H new ATOM 138 N TYR A 13 -9.677 -2.268 -0.825 1.00 0.00 N ATOM 139 CA TYR A 13 -8.598 -1.448 -1.362 1.00 0.00 C ATOM 140 C TYR A 13 -7.305 -1.672 -0.584 1.00 0.00 C ATOM 141 O TYR A 13 -7.330 -2.046 0.588 1.00 0.00 O ATOM 142 CB TYR A 13 -8.983 0.031 -1.318 1.00 0.00 C ATOM 143 CG TYR A 13 -10.278 0.341 -2.035 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.295 0.594 -3.401 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.484 0.381 -1.346 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.476 0.878 -4.060 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.669 0.663 -1.997 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.660 0.911 -3.354 1.00 0.00 C ATOM 149 OH TYR A 13 -13.838 1.193 -4.007 1.00 0.00 O ATOM 0 H TYR A 13 -9.893 -2.091 0.156 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.433 -1.743 -2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.069 0.345 -0.278 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.181 0.620 -1.763 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.370 0.568 -3.957 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.495 0.188 -0.283 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.472 1.073 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.598 0.689 -1.447 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.579 1.176 -3.366 1.00 0.00 H new ATOM 159 N GLU A 14 -6.175 -1.439 -1.246 1.00 0.00 N ATOM 160 CA GLU A 14 -4.872 -1.614 -0.616 1.00 0.00 C ATOM 161 C GLU A 14 -3.807 -0.784 -1.328 1.00 0.00 C ATOM 162 O GLU A 14 -3.782 -0.709 -2.557 1.00 0.00 O ATOM 163 CB GLU A 14 -4.472 -3.091 -0.624 1.00 0.00 C ATOM 164 CG GLU A 14 -3.272 -3.402 0.255 1.00 0.00 C ATOM 165 CD GLU A 14 -2.689 -4.775 -0.017 1.00 0.00 C ATOM 166 OE1 GLU A 14 -1.912 -4.908 -0.986 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.011 -5.717 0.737 1.00 0.00 O ATOM 0 H GLU A 14 -6.136 -1.129 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.947 -1.270 0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.320 -3.690 -0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.250 -3.393 -1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.503 -2.647 0.094 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.567 -3.338 1.302 1.00 0.00 H new ATOM 174 N CYS A 15 -2.930 -0.163 -0.547 1.00 0.00 N ATOM 175 CA CYS A 15 -1.864 0.663 -1.101 1.00 0.00 C ATOM 176 C CYS A 15 -0.844 -0.193 -1.847 1.00 0.00 C ATOM 177 O CYS A 15 -0.291 -1.142 -1.292 1.00 0.00 O ATOM 178 CB CYS A 15 -1.169 1.449 0.013 1.00 0.00 C ATOM 179 SG CYS A 15 -0.493 3.054 -0.520 1.00 0.00 S ATOM 0 H CYS A 15 -2.936 -0.216 0.472 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.310 1.363 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.880 1.617 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.360 0.843 0.420 1.00 0.00 H new ATOM 0 HG CYS A 15 0.547 3.348 0.203 1.00 0.00 H new ATOM 184 N SER A 16 -0.601 0.150 -3.108 1.00 0.00 N ATOM 185 CA SER A 16 0.348 -0.589 -3.932 1.00 0.00 C ATOM 186 C SER A 16 1.772 -0.095 -3.694 1.00 0.00 C ATOM 187 O SER A 16 2.637 -0.216 -4.562 1.00 0.00 O ATOM 188 CB SER A 16 -0.011 -0.449 -5.412 1.00 0.00 C ATOM 189 OG SER A 16 0.473 -1.550 -6.161 1.00 0.00 O ATOM 0 H SER A 16 -1.048 0.935 -3.581 1.00 0.00 H new ATOM 0 HA SER A 16 0.294 -1.641 -3.651 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.093 -0.378 -5.522 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.410 0.476 -5.806 1.00 0.00 H new ATOM 0 HG SER A 16 1.424 -1.685 -5.967 1.00 0.00 H new ATOM 195 N VAL A 17 2.009 0.461 -2.510 1.00 0.00 N ATOM 196 CA VAL A 17 3.328 0.973 -2.156 1.00 0.00 C ATOM 197 C VAL A 17 3.823 0.357 -0.852 1.00 0.00 C ATOM 198 O VAL A 17 4.732 -0.474 -0.850 1.00 0.00 O ATOM 199 CB VAL A 17 3.316 2.506 -2.015 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.667 3.009 -1.529 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.939 3.159 -3.336 1.00 0.00 C ATOM 0 H VAL A 17 1.305 0.568 -1.780 1.00 0.00 H new ATOM 0 HA VAL A 17 4.003 0.696 -2.965 1.00 0.00 H new ATOM 0 HB VAL A 17 2.566 2.779 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.639 4.095 -1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.892 2.567 -0.558 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.439 2.726 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.935 4.243 -3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.664 2.879 -4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.947 2.824 -3.638 1.00 0.00 H new ATOM 211 N CYS A 18 3.221 0.771 0.258 1.00 0.00 N ATOM 212 CA CYS A 18 3.600 0.261 1.570 1.00 0.00 C ATOM 213 C CYS A 18 2.866 -1.040 1.881 1.00 0.00 C ATOM 214 O CYS A 18 3.406 -1.927 2.540 1.00 0.00 O ATOM 215 CB CYS A 18 3.297 1.301 2.651 1.00 0.00 C ATOM 216 SG CYS A 18 1.574 1.893 2.652 1.00 0.00 S ATOM 0 H CYS A 18 2.468 1.459 0.275 1.00 0.00 H new ATOM 0 HA CYS A 18 4.671 0.059 1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.523 0.871 3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.963 2.154 2.517 1.00 0.00 H new ATOM 0 HG CYS A 18 1.504 3.023 3.291 1.00 0.00 H new ATOM 221 N GLY A 19 1.630 -1.146 1.401 1.00 0.00 N ATOM 222 CA GLY A 19 0.842 -2.341 1.637 1.00 0.00 C ATOM 223 C GLY A 19 -0.406 -2.061 2.451 1.00 0.00 C ATOM 224 O GLY A 19 -1.346 -2.856 2.453 1.00 0.00 O ATOM 0 H GLY A 19 1.161 -0.425 0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.557 -2.780 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.453 -3.079 2.157 1.00 0.00 H new ATOM 228 N LYS A 20 -0.416 -0.929 3.146 1.00 0.00 N ATOM 229 CA LYS A 20 -1.557 -0.545 3.968 1.00 0.00 C ATOM 230 C LYS A 20 -2.869 -0.832 3.245 1.00 0.00 C ATOM 231 O LYS A 20 -2.885 -1.063 2.037 1.00 0.00 O ATOM 232 CB LYS A 20 -1.475 0.940 4.329 1.00 0.00 C ATOM 233 CG LYS A 20 -2.110 1.276 5.667 1.00 0.00 C ATOM 234 CD LYS A 20 -1.799 2.702 6.089 1.00 0.00 C ATOM 235 CE LYS A 20 -0.409 2.813 6.697 1.00 0.00 C ATOM 236 NZ LYS A 20 -0.413 2.497 8.153 1.00 0.00 N ATOM 0 H LYS A 20 0.354 -0.261 3.156 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.530 -1.137 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.428 1.244 4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.963 1.523 3.548 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.190 1.142 5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.748 0.583 6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.873 3.363 5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.542 3.039 6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.269 2.134 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.026 3.822 6.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.552 2.584 8.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.040 3.161 8.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.754 1.525 8.296 1.00 0.00 H new ATOM 250 N ALA A 21 -3.968 -0.813 3.993 1.00 0.00 N ATOM 251 CA ALA A 21 -5.285 -1.067 3.423 1.00 0.00 C ATOM 252 C ALA A 21 -6.321 -0.097 3.980 1.00 0.00 C ATOM 253 O ALA A 21 -6.216 0.350 5.123 1.00 0.00 O ATOM 254 CB ALA A 21 -5.706 -2.504 3.689 1.00 0.00 C ATOM 0 H ALA A 21 -3.972 -0.624 4.995 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.224 -0.912 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.692 -2.680 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.985 -3.184 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.744 -2.679 4.764 1.00 0.00 H new ATOM 260 N PHE A 22 -7.321 0.224 3.167 1.00 0.00 N ATOM 261 CA PHE A 22 -8.376 1.143 3.579 1.00 0.00 C ATOM 262 C PHE A 22 -9.738 0.665 3.082 1.00 0.00 C ATOM 263 O PHE A 22 -9.825 -0.226 2.237 1.00 0.00 O ATOM 264 CB PHE A 22 -8.092 2.550 3.049 1.00 0.00 C ATOM 265 CG PHE A 22 -6.675 2.997 3.265 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.648 2.487 2.487 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.369 3.926 4.245 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.342 2.896 2.682 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.065 4.340 4.445 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.051 3.823 3.663 1.00 0.00 C ATOM 0 H PHE A 22 -7.424 -0.138 2.219 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.395 1.170 4.668 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.315 2.580 1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.765 3.256 3.536 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.871 1.761 1.719 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.158 4.332 4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.551 2.491 2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.840 5.067 5.212 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.031 4.143 3.819 1.00 0.00 H new ATOM 280 N SER A 23 -10.798 1.265 3.613 1.00 0.00 N ATOM 281 CA SER A 23 -12.156 0.898 3.228 1.00 0.00 C ATOM 282 C SER A 23 -12.596 1.671 1.988 1.00 0.00 C ATOM 283 O SER A 23 -13.043 1.083 1.002 1.00 0.00 O ATOM 284 CB SER A 23 -13.126 1.167 4.381 1.00 0.00 C ATOM 285 OG SER A 23 -12.711 2.285 5.146 1.00 0.00 O ATOM 0 H SER A 23 -10.743 2.007 4.311 1.00 0.00 H new ATOM 0 HA SER A 23 -12.166 -0.167 2.995 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.126 1.344 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.188 0.287 5.021 1.00 0.00 H new ATOM 0 HG SER A 23 -13.348 2.437 5.875 1.00 0.00 H new ATOM 291 N HIS A 24 -12.466 2.993 2.045 1.00 0.00 N ATOM 292 CA HIS A 24 -12.849 3.847 0.926 1.00 0.00 C ATOM 293 C HIS A 24 -11.617 4.392 0.212 1.00 0.00 C ATOM 294 O HIS A 24 -10.577 4.617 0.832 1.00 0.00 O ATOM 295 CB HIS A 24 -13.722 5.003 1.416 1.00 0.00 C ATOM 296 CG HIS A 24 -14.811 5.379 0.459 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.747 6.489 -0.356 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.996 4.783 0.188 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.846 6.561 -1.086 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.620 5.537 -0.775 1.00 0.00 N ATOM 0 H HIS A 24 -12.099 3.496 2.853 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.419 3.244 0.219 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -14.168 4.730 2.372 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -13.091 5.873 1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.379 3.882 0.644 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.073 7.327 -1.813 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.533 5.339 -1.184 1.00 0.00 H new ATOM 308 N ARG A 25 -11.740 4.601 -1.095 1.00 0.00 N ATOM 309 CA ARG A 25 -10.635 5.118 -1.894 1.00 0.00 C ATOM 310 C ARG A 25 -10.109 6.427 -1.312 1.00 0.00 C ATOM 311 O ARG A 25 -8.909 6.578 -1.087 1.00 0.00 O ATOM 312 CB ARG A 25 -11.081 5.333 -3.341 1.00 0.00 C ATOM 313 CG ARG A 25 -10.899 4.109 -4.223 1.00 0.00 C ATOM 314 CD ARG A 25 -11.443 4.346 -5.623 1.00 0.00 C ATOM 315 NE ARG A 25 -11.339 3.153 -6.460 1.00 0.00 N ATOM 316 CZ ARG A 25 -12.122 2.920 -7.507 1.00 0.00 C ATOM 317 NH1 ARG A 25 -13.061 3.793 -7.845 1.00 0.00 N ATOM 318 NH2 ARG A 25 -11.967 1.811 -8.219 1.00 0.00 N ATOM 0 H ARG A 25 -12.594 4.420 -1.623 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.830 4.383 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.132 5.623 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.518 6.164 -3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.841 3.855 -4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.407 3.256 -3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.487 4.654 -5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.897 5.165 -6.090 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.626 2.461 -6.228 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.184 4.647 -7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.661 3.611 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.246 1.137 -7.962 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.569 1.633 -9.023 1.00 0.00 H new ATOM 332 N GLN A 26 -11.016 7.368 -1.071 1.00 0.00 N ATOM 333 CA GLN A 26 -10.642 8.664 -0.517 1.00 0.00 C ATOM 334 C GLN A 26 -9.484 8.523 0.465 1.00 0.00 C ATOM 335 O GLN A 26 -8.452 9.177 0.321 1.00 0.00 O ATOM 336 CB GLN A 26 -11.842 9.309 0.179 1.00 0.00 C ATOM 337 CG GLN A 26 -11.573 10.724 0.668 1.00 0.00 C ATOM 338 CD GLN A 26 -11.795 11.766 -0.411 1.00 0.00 C ATOM 339 OE1 GLN A 26 -11.179 11.715 -1.476 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.679 12.719 -0.141 1.00 0.00 N ATOM 0 H GLN A 26 -12.014 7.258 -1.250 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.320 9.304 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.686 9.326 -0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.136 8.690 1.027 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.222 10.941 1.516 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.546 10.791 1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.167 12.723 0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.870 13.447 -0.829 1.00 0.00 H new ATOM 349 N SER A 27 -9.664 7.664 1.464 1.00 0.00 N ATOM 350 CA SER A 27 -8.635 7.440 2.473 1.00 0.00 C ATOM 351 C SER A 27 -7.325 7.003 1.825 1.00 0.00 C ATOM 352 O SER A 27 -6.268 7.581 2.085 1.00 0.00 O ATOM 353 CB SER A 27 -9.098 6.383 3.477 1.00 0.00 C ATOM 354 OG SER A 27 -8.515 6.599 4.751 1.00 0.00 O ATOM 0 H SER A 27 -10.512 7.112 1.596 1.00 0.00 H new ATOM 0 HA SER A 27 -8.464 8.380 2.998 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.184 6.409 3.562 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.830 5.391 3.115 1.00 0.00 H new ATOM 0 HG SER A 27 -8.828 5.911 5.375 1.00 0.00 H new ATOM 360 N LEU A 28 -7.401 5.980 0.981 1.00 0.00 N ATOM 361 CA LEU A 28 -6.222 5.465 0.295 1.00 0.00 C ATOM 362 C LEU A 28 -5.537 6.563 -0.512 1.00 0.00 C ATOM 363 O LEU A 28 -4.380 6.900 -0.264 1.00 0.00 O ATOM 364 CB LEU A 28 -6.609 4.306 -0.625 1.00 0.00 C ATOM 365 CG LEU A 28 -5.545 3.863 -1.630 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.275 3.436 -0.910 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.072 2.731 -2.501 1.00 0.00 C ATOM 0 H LEU A 28 -8.267 5.491 0.755 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.522 5.105 1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.874 3.449 -0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.505 4.590 -1.176 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.306 4.710 -2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.529 3.124 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.886 4.273 -0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.498 2.604 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.301 2.429 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.339 1.882 -1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.953 3.071 -3.045 1.00 0.00 H new ATOM 379 N SER A 29 -6.262 7.120 -1.477 1.00 0.00 N ATOM 380 CA SER A 29 -5.724 8.180 -2.322 1.00 0.00 C ATOM 381 C SER A 29 -5.004 9.231 -1.482 1.00 0.00 C ATOM 382 O SER A 29 -3.833 9.532 -1.714 1.00 0.00 O ATOM 383 CB SER A 29 -6.846 8.837 -3.129 1.00 0.00 C ATOM 384 OG SER A 29 -6.330 9.517 -4.260 1.00 0.00 O ATOM 0 H SER A 29 -7.223 6.855 -1.693 1.00 0.00 H new ATOM 0 HA SER A 29 -5.005 7.734 -3.009 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.559 8.078 -3.451 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.391 9.538 -2.497 1.00 0.00 H new ATOM 0 HG SER A 29 -7.067 9.927 -4.760 1.00 0.00 H new ATOM 390 N VAL A 30 -5.714 9.788 -0.506 1.00 0.00 N ATOM 391 CA VAL A 30 -5.144 10.804 0.370 1.00 0.00 C ATOM 392 C VAL A 30 -3.907 10.279 1.089 1.00 0.00 C ATOM 393 O VAL A 30 -2.955 11.022 1.334 1.00 0.00 O ATOM 394 CB VAL A 30 -6.168 11.282 1.416 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.520 12.248 2.397 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.365 11.927 0.734 1.00 0.00 C ATOM 0 H VAL A 30 -6.685 9.552 -0.302 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.863 11.646 -0.263 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.520 10.415 1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.259 12.575 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.698 11.749 2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.138 13.114 1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.078 12.259 1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.032 12.784 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.844 11.201 0.076 1.00 0.00 H new ATOM 406 N HIS A 31 -3.926 8.993 1.426 1.00 0.00 N ATOM 407 CA HIS A 31 -2.804 8.367 2.117 1.00 0.00 C ATOM 408 C HIS A 31 -1.584 8.279 1.204 1.00 0.00 C ATOM 409 O HIS A 31 -0.535 8.850 1.499 1.00 0.00 O ATOM 410 CB HIS A 31 -3.193 6.971 2.604 1.00 0.00 C ATOM 411 CG HIS A 31 -2.027 6.043 2.755 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.157 6.095 3.823 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.591 5.035 1.964 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.235 5.159 3.683 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.476 4.501 2.563 1.00 0.00 N ATOM 0 H HIS A 31 -4.706 8.364 1.232 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.548 8.986 2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.704 7.059 3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.905 6.536 1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.037 4.711 1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.577 4.965 4.368 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.076 3.723 2.202 1.00 0.00 H new ATOM 423 N GLN A 32 -1.732 7.560 0.096 1.00 0.00 N ATOM 424 CA GLN A 32 -0.641 7.397 -0.858 1.00 0.00 C ATOM 425 C GLN A 32 0.178 8.678 -0.974 1.00 0.00 C ATOM 426 O GLN A 32 1.388 8.635 -1.196 1.00 0.00 O ATOM 427 CB GLN A 32 -1.191 7.004 -2.231 1.00 0.00 C ATOM 428 CG GLN A 32 -1.469 5.516 -2.371 1.00 0.00 C ATOM 429 CD GLN A 32 -2.312 5.192 -3.589 1.00 0.00 C ATOM 430 OE1 GLN A 32 -3.543 5.690 -3.606 1.00 0.00 O flip ATOM 431 NE2 GLN A 32 -1.862 4.502 -4.504 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.595 7.082 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 32 0.011 6.603 -0.493 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.112 7.556 -2.416 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.479 7.306 -2.999 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.523 4.978 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.979 5.160 -1.476 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.910 4.140 -4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.441 4.292 -5.317 1.00 0.00 H new ATOM 440 N ARG A 33 -0.490 9.817 -0.822 1.00 0.00 N ATOM 441 CA ARG A 33 0.177 11.111 -0.910 1.00 0.00 C ATOM 442 C ARG A 33 1.506 11.090 -0.161 1.00 0.00 C ATOM 443 O ARG A 33 2.526 11.553 -0.674 1.00 0.00 O ATOM 444 CB ARG A 33 -0.723 12.211 -0.345 1.00 0.00 C ATOM 445 CG ARG A 33 -2.013 12.405 -1.125 1.00 0.00 C ATOM 446 CD ARG A 33 -2.527 13.831 -1.007 1.00 0.00 C ATOM 447 NE ARG A 33 -2.972 14.142 0.349 1.00 0.00 N ATOM 448 CZ ARG A 33 -3.019 15.374 0.843 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.650 16.406 0.096 1.00 0.00 N ATOM 450 NH2 ARG A 33 -3.436 15.576 2.086 1.00 0.00 N ATOM 0 H ARG A 33 -1.492 9.870 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 33 0.376 11.319 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.967 11.973 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.170 13.151 -0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.844 12.164 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.770 11.713 -0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.739 14.526 -1.298 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.354 13.977 -1.702 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.263 13.371 0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.329 16.255 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.687 17.351 0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.721 14.785 2.663 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.472 16.523 2.464 1.00 0.00 H new ATOM 464 N ILE A 34 1.486 10.553 1.053 1.00 0.00 N ATOM 465 CA ILE A 34 2.690 10.472 1.872 1.00 0.00 C ATOM 466 C ILE A 34 3.883 9.998 1.050 1.00 0.00 C ATOM 467 O ILE A 34 5.005 10.472 1.233 1.00 0.00 O ATOM 468 CB ILE A 34 2.494 9.521 3.068 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.414 8.071 2.586 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.241 9.897 3.844 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.283 7.067 3.711 1.00 0.00 C ATOM 0 H ILE A 34 0.650 10.167 1.492 1.00 0.00 H new ATOM 0 HA ILE A 34 2.886 11.477 2.246 1.00 0.00 H new ATOM 0 HB ILE A 34 3.352 9.616 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.561 7.966 1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.307 7.840 2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.116 9.216 4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.335 10.918 4.214 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.373 9.827 3.189 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.232 6.060 3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.148 7.144 4.370 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.375 7.272 4.278 1.00 0.00 H new ATOM 483 N HIS A 35 3.634 9.060 0.141 1.00 0.00 N ATOM 484 CA HIS A 35 4.688 8.523 -0.712 1.00 0.00 C ATOM 485 C HIS A 35 5.096 9.538 -1.775 1.00 0.00 C ATOM 486 O HIS A 35 6.244 9.557 -2.220 1.00 0.00 O ATOM 487 CB HIS A 35 4.222 7.228 -1.379 1.00 0.00 C ATOM 488 CG HIS A 35 3.528 6.288 -0.443 1.00 0.00 C ATOM 489 ND1 HIS A 35 4.077 5.874 0.752 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.321 5.681 -0.531 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.238 5.052 1.358 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.165 4.919 0.600 1.00 0.00 N ATOM 0 H HIS A 35 2.712 8.656 -0.023 1.00 0.00 H new ATOM 0 HA HIS A 35 5.555 8.310 -0.087 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.548 7.474 -2.200 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.084 6.723 -1.815 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.988 6.158 1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.613 5.778 -1.340 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.402 4.571 2.311 1.00 0.00 H new