USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 170:sc= -0.0938 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.353 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.4 K(o=-3.1,f=-5.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.95 K(o=-3.1,f=-6.3) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.64 USER MOD Single : A 16 THR OG1 : rot -21:sc= 0.463 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0711 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc=-0.000861 K(o=-0.00086,f=-1.4) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc=-9.75e-05 (180deg=-0.115) USER MOD Single : A 32 GLN : amide:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.188 -1.092 -0.095 1.00 0.00 N ATOM 141 CA TYR A 13 -5.954 -0.383 -0.410 1.00 0.00 C ATOM 142 C TYR A 13 -4.737 -1.165 0.074 1.00 0.00 C ATOM 143 O TYR A 13 -4.667 -1.567 1.236 1.00 0.00 O ATOM 144 CB TYR A 13 -5.965 1.009 0.224 1.00 0.00 C ATOM 145 CG TYR A 13 -7.324 1.672 0.207 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.764 2.371 -0.910 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.168 1.600 1.309 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.004 2.979 -0.930 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.410 2.203 1.297 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.824 2.891 0.176 1.00 0.00 C ATOM 151 OH TYR A 13 -11.061 3.495 0.161 1.00 0.00 O ATOM 0 HA TYR A 13 -5.890 -0.281 -1.493 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.621 0.932 1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.253 1.645 -0.303 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.125 2.440 -1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.847 1.063 2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.330 3.520 -1.806 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.054 2.136 2.161 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.512 3.337 1.016 1.00 0.00 H new ATOM 161 N ILE A 14 -3.782 -1.376 -0.825 1.00 0.00 N ATOM 162 CA ILE A 14 -2.567 -2.109 -0.489 1.00 0.00 C ATOM 163 C ILE A 14 -1.354 -1.516 -1.199 1.00 0.00 C ATOM 164 O ILE A 14 -1.275 -1.523 -2.428 1.00 0.00 O ATOM 165 CB ILE A 14 -2.687 -3.599 -0.860 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.742 -4.281 0.014 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.341 -4.291 -0.714 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.139 -4.211 -0.560 1.00 0.00 C ATOM 0 H ILE A 14 -3.825 -1.050 -1.791 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.434 -2.021 0.589 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.001 -3.675 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.467 -5.327 0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.740 -3.818 1.001 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.442 -5.343 -0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.615 -3.818 -1.375 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.000 -4.209 0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.834 -4.714 0.112 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.434 -3.168 -0.673 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.157 -4.700 -1.534 1.00 0.00 H new ATOM 180 N CYS A 15 -0.409 -1.005 -0.417 1.00 0.00 N ATOM 181 CA CYS A 15 0.801 -0.409 -0.969 1.00 0.00 C ATOM 182 C CYS A 15 1.492 -1.372 -1.931 1.00 0.00 C ATOM 183 O CYS A 15 1.777 -2.518 -1.582 1.00 0.00 O ATOM 184 CB CYS A 15 1.762 -0.019 0.157 1.00 0.00 C ATOM 185 SG CYS A 15 3.275 0.818 -0.414 1.00 0.00 S ATOM 0 H CYS A 15 -0.458 -0.992 0.602 1.00 0.00 H new ATOM 0 HA CYS A 15 0.516 0.486 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.240 0.634 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.042 -0.917 0.708 1.00 0.00 H new ATOM 0 HG CYS A 15 3.917 1.299 0.609 1.00 0.00 H new ATOM 190 N THR A 16 1.758 -0.897 -3.144 1.00 0.00 N ATOM 191 CA THR A 16 2.414 -1.715 -4.156 1.00 0.00 C ATOM 192 C THR A 16 3.927 -1.535 -4.113 1.00 0.00 C ATOM 193 O THR A 16 4.669 -2.271 -4.764 1.00 0.00 O ATOM 194 CB THR A 16 1.908 -1.371 -5.570 1.00 0.00 C ATOM 195 OG1 THR A 16 2.524 -2.232 -6.534 1.00 0.00 O ATOM 196 CG2 THR A 16 2.208 0.080 -5.914 1.00 0.00 C ATOM 0 H THR A 16 1.529 0.049 -3.449 1.00 0.00 H new ATOM 0 HA THR A 16 2.168 -2.753 -3.932 1.00 0.00 H new ATOM 0 HB THR A 16 0.828 -1.517 -5.591 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.350 -2.604 -6.160 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.842 0.299 -6.917 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.713 0.734 -5.196 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.284 0.248 -5.876 1.00 0.00 H new ATOM 204 N VAL A 17 4.380 -0.553 -3.341 1.00 0.00 N ATOM 205 CA VAL A 17 5.806 -0.278 -3.211 1.00 0.00 C ATOM 206 C VAL A 17 6.495 -1.337 -2.358 1.00 0.00 C ATOM 207 O VAL A 17 7.463 -1.963 -2.789 1.00 0.00 O ATOM 208 CB VAL A 17 6.055 1.109 -2.588 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.547 1.378 -2.463 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.377 2.193 -3.412 1.00 0.00 C ATOM 0 H VAL A 17 3.780 0.066 -2.796 1.00 0.00 H new ATOM 0 HA VAL A 17 6.225 -0.297 -4.217 1.00 0.00 H new ATOM 0 HB VAL A 17 5.623 1.121 -1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.704 2.362 -2.021 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.002 0.618 -1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.006 1.347 -3.451 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.563 3.166 -2.957 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.778 2.184 -4.426 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.303 2.007 -3.444 1.00 0.00 H new ATOM 220 N CYS A 18 5.988 -1.534 -1.145 1.00 0.00 N ATOM 221 CA CYS A 18 6.554 -2.518 -0.230 1.00 0.00 C ATOM 222 C CYS A 18 5.677 -3.765 -0.164 1.00 0.00 C ATOM 223 O CYS A 18 6.174 -4.889 -0.217 1.00 0.00 O ATOM 224 CB CYS A 18 6.709 -1.915 1.168 1.00 0.00 C ATOM 225 SG CYS A 18 5.156 -1.283 1.882 1.00 0.00 S ATOM 0 H CYS A 18 5.186 -1.025 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 18 7.536 -2.805 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.121 -2.672 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.433 -1.102 1.123 1.00 0.00 H new ATOM 0 HG CYS A 18 4.555 -0.526 1.012 1.00 0.00 H new ATOM 230 N GLY A 19 4.369 -3.558 -0.047 1.00 0.00 N ATOM 231 CA GLY A 19 3.444 -4.674 0.024 1.00 0.00 C ATOM 232 C GLY A 19 2.626 -4.667 1.300 1.00 0.00 C ATOM 233 O GLY A 19 2.333 -5.721 1.865 1.00 0.00 O ATOM 0 H GLY A 19 3.933 -2.637 -0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.773 -4.641 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.001 -5.609 -0.042 1.00 0.00 H new ATOM 237 N LYS A 20 2.255 -3.476 1.757 1.00 0.00 N ATOM 238 CA LYS A 20 1.465 -3.335 2.974 1.00 0.00 C ATOM 239 C LYS A 20 -0.006 -3.099 2.645 1.00 0.00 C ATOM 240 O LYS A 20 -0.342 -2.654 1.548 1.00 0.00 O ATOM 241 CB LYS A 20 2.000 -2.180 3.823 1.00 0.00 C ATOM 242 CG LYS A 20 1.605 -2.267 5.287 1.00 0.00 C ATOM 243 CD LYS A 20 2.515 -1.420 6.162 1.00 0.00 C ATOM 244 CE LYS A 20 2.175 -1.577 7.636 1.00 0.00 C ATOM 245 NZ LYS A 20 2.954 -0.636 8.488 1.00 0.00 N ATOM 0 H LYS A 20 2.489 -2.594 1.302 1.00 0.00 H new ATOM 0 HA LYS A 20 1.548 -4.263 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.087 -2.159 3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.635 -1.239 3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.573 -1.937 5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.647 -3.306 5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.553 -1.707 5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.424 -0.372 5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.109 -1.403 7.783 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.377 -2.602 7.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.694 -0.774 9.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.971 -0.819 8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.742 0.343 8.207 1.00 0.00 H new ATOM 259 N ALA A 21 -0.877 -3.398 3.602 1.00 0.00 N ATOM 260 CA ALA A 21 -2.311 -3.214 3.414 1.00 0.00 C ATOM 261 C ALA A 21 -2.886 -2.270 4.465 1.00 0.00 C ATOM 262 O ALA A 21 -2.485 -2.302 5.628 1.00 0.00 O ATOM 263 CB ALA A 21 -3.026 -4.556 3.460 1.00 0.00 C ATOM 0 H ALA A 21 -0.615 -3.769 4.515 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.469 -2.764 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.096 -4.403 3.318 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.643 -5.200 2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.852 -5.028 4.427 1.00 0.00 H new ATOM 269 N PHE A 22 -3.828 -1.430 4.047 1.00 0.00 N ATOM 270 CA PHE A 22 -4.457 -0.476 4.953 1.00 0.00 C ATOM 271 C PHE A 22 -5.970 -0.459 4.759 1.00 0.00 C ATOM 272 O PHE A 22 -6.466 -0.565 3.637 1.00 0.00 O ATOM 273 CB PHE A 22 -3.887 0.926 4.727 1.00 0.00 C ATOM 274 CG PHE A 22 -2.424 1.037 5.050 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.465 0.661 4.124 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.008 1.519 6.281 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.119 0.762 4.420 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.663 1.623 6.583 1.00 0.00 C ATOM 279 CZ PHE A 22 0.283 1.245 5.650 1.00 0.00 C ATOM 0 H PHE A 22 -4.172 -1.391 3.088 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.243 -0.788 5.975 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.044 1.210 3.686 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.441 1.638 5.339 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.773 0.285 3.160 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.744 1.817 7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.619 0.463 3.690 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.352 1.999 7.547 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.335 1.327 5.882 1.00 0.00 H new ATOM 289 N THR A 23 -6.701 -0.324 5.862 1.00 0.00 N ATOM 290 CA THR A 23 -8.157 -0.295 5.815 1.00 0.00 C ATOM 291 C THR A 23 -8.661 1.007 5.204 1.00 0.00 C ATOM 292 O THR A 23 -9.434 0.996 4.246 1.00 0.00 O ATOM 293 CB THR A 23 -8.768 -0.461 7.220 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.208 0.507 8.114 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.516 -1.861 7.757 1.00 0.00 C ATOM 0 H THR A 23 -6.308 -0.233 6.799 1.00 0.00 H new ATOM 0 HA THR A 23 -8.470 -1.131 5.190 1.00 0.00 H new ATOM 0 HB THR A 23 -9.844 -0.306 7.146 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.602 0.397 9.004 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.956 -1.955 8.750 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.968 -2.594 7.089 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.442 -2.040 7.818 1.00 0.00 H new ATOM 303 N ASP A 24 -8.220 2.128 5.765 1.00 0.00 N ATOM 304 CA ASP A 24 -8.625 3.440 5.273 1.00 0.00 C ATOM 305 C ASP A 24 -7.582 4.009 4.317 1.00 0.00 C ATOM 306 O ASP A 24 -6.404 4.113 4.659 1.00 0.00 O ATOM 307 CB ASP A 24 -8.841 4.401 6.443 1.00 0.00 C ATOM 308 CG ASP A 24 -10.252 4.335 6.994 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.132 5.040 6.457 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.477 3.579 7.962 1.00 0.00 O ATOM 0 H ASP A 24 -7.582 2.154 6.561 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.563 3.323 4.730 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.133 4.166 7.237 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.629 5.419 6.117 1.00 0.00 H new ATOM 315 N ARG A 25 -8.022 4.373 3.117 1.00 0.00 N ATOM 316 CA ARG A 25 -7.126 4.929 2.111 1.00 0.00 C ATOM 317 C ARG A 25 -6.150 5.919 2.740 1.00 0.00 C ATOM 318 O ARG A 25 -4.934 5.777 2.606 1.00 0.00 O ATOM 319 CB ARG A 25 -7.929 5.619 1.007 1.00 0.00 C ATOM 320 CG ARG A 25 -7.068 6.379 0.011 1.00 0.00 C ATOM 321 CD ARG A 25 -7.918 7.170 -0.970 1.00 0.00 C ATOM 322 NE ARG A 25 -9.058 7.808 -0.317 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.217 7.196 -0.099 1.00 0.00 C ATOM 324 NH1 ARG A 25 -10.387 5.938 -0.479 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.207 7.843 0.502 1.00 0.00 N ATOM 0 H ARG A 25 -8.994 4.293 2.818 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.555 4.109 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.513 4.870 0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.638 6.310 1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.403 7.056 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.437 5.678 -0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.303 7.931 -1.451 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.276 6.506 -1.757 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.959 8.776 -0.012 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.627 5.437 -0.940 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.278 5.470 -0.311 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.079 8.811 0.797 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.096 7.373 0.669 1.00 0.00 H new ATOM 339 N SER A 26 -6.690 6.921 3.425 1.00 0.00 N ATOM 340 CA SER A 26 -5.868 7.938 4.071 1.00 0.00 C ATOM 341 C SER A 26 -4.600 7.320 4.653 1.00 0.00 C ATOM 342 O SER A 26 -3.488 7.683 4.272 1.00 0.00 O ATOM 343 CB SER A 26 -6.660 8.640 5.174 1.00 0.00 C ATOM 344 OG SER A 26 -5.872 9.624 5.821 1.00 0.00 O ATOM 0 H SER A 26 -7.694 7.051 3.547 1.00 0.00 H new ATOM 0 HA SER A 26 -5.582 8.672 3.318 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.549 9.104 4.748 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.002 7.906 5.904 1.00 0.00 H new ATOM 0 HG SER A 26 -6.402 10.059 6.521 1.00 0.00 H new ATOM 350 N ASN A 27 -4.777 6.385 5.581 1.00 0.00 N ATOM 351 CA ASN A 27 -3.648 5.717 6.219 1.00 0.00 C ATOM 352 C ASN A 27 -2.567 5.382 5.196 1.00 0.00 C ATOM 353 O ASN A 27 -1.410 5.778 5.347 1.00 0.00 O ATOM 354 CB ASN A 27 -4.115 4.441 6.921 1.00 0.00 C ATOM 355 CG ASN A 27 -4.896 4.731 8.188 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.362 5.850 8.401 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.041 3.720 9.038 1.00 0.00 N ATOM 0 H ASN A 27 -5.691 6.073 5.908 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.225 6.397 6.959 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.737 3.861 6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.249 3.826 7.164 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.556 3.855 9.908 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.638 2.809 8.820 1.00 0.00 H new ATOM 364 N LEU A 28 -2.950 4.651 4.155 1.00 0.00 N ATOM 365 CA LEU A 28 -2.014 4.263 3.106 1.00 0.00 C ATOM 366 C LEU A 28 -1.218 5.467 2.613 1.00 0.00 C ATOM 367 O LEU A 28 0.011 5.432 2.564 1.00 0.00 O ATOM 368 CB LEU A 28 -2.764 3.620 1.938 1.00 0.00 C ATOM 369 CG LEU A 28 -1.941 3.351 0.678 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.917 2.256 0.933 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.850 2.975 -0.483 1.00 0.00 C ATOM 0 H LEU A 28 -3.903 4.315 4.015 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.317 3.538 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.187 2.675 2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.601 4.265 1.670 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.407 4.264 0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.341 2.078 0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.246 2.565 1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.430 1.339 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.247 2.787 -1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.412 2.076 -0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.544 3.792 -0.682 1.00 0.00 H new ATOM 383 N ILE A 29 -1.928 6.531 2.252 1.00 0.00 N ATOM 384 CA ILE A 29 -1.287 7.747 1.766 1.00 0.00 C ATOM 385 C ILE A 29 -0.208 8.222 2.732 1.00 0.00 C ATOM 386 O ILE A 29 0.896 8.579 2.321 1.00 0.00 O ATOM 387 CB ILE A 29 -2.311 8.878 1.560 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.414 8.430 0.599 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.621 10.128 1.036 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.627 9.333 0.606 1.00 0.00 C ATOM 0 H ILE A 29 -2.946 6.576 2.287 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.830 7.503 0.807 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.767 9.114 2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.009 8.388 -0.412 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.723 7.418 0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.358 10.919 0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.869 10.456 1.753 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.141 9.906 0.083 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.367 8.954 -0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.058 9.356 1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.332 10.341 0.315 1.00 0.00 H new ATOM 402 N LYS A 30 -0.533 8.224 4.021 1.00 0.00 N ATOM 403 CA LYS A 30 0.408 8.653 5.048 1.00 0.00 C ATOM 404 C LYS A 30 1.591 7.694 5.136 1.00 0.00 C ATOM 405 O LYS A 30 2.717 8.105 5.420 1.00 0.00 O ATOM 406 CB LYS A 30 -0.292 8.742 6.406 1.00 0.00 C ATOM 407 CG LYS A 30 0.663 8.703 7.586 1.00 0.00 C ATOM 408 CD LYS A 30 -0.085 8.607 8.905 1.00 0.00 C ATOM 409 CE LYS A 30 -0.929 9.847 9.159 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.088 11.053 9.389 1.00 0.00 N ATOM 0 H LYS A 30 -1.443 7.933 4.379 1.00 0.00 H new ATOM 0 HA LYS A 30 0.782 9.640 4.774 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.870 9.665 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.000 7.918 6.495 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.334 7.850 7.484 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.284 9.599 7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.725 7.725 8.898 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.627 8.477 9.720 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.586 10.020 8.307 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.568 9.680 10.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.687 11.835 9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.636 10.840 10.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.375 11.328 8.499 1.00 0.00 H new ATOM 424 N HIS A 31 1.329 6.414 4.889 1.00 0.00 N ATOM 425 CA HIS A 31 2.374 5.397 4.938 1.00 0.00 C ATOM 426 C HIS A 31 3.355 5.569 3.782 1.00 0.00 C ATOM 427 O HIS A 31 4.563 5.412 3.954 1.00 0.00 O ATOM 428 CB HIS A 31 1.756 3.999 4.895 1.00 0.00 C ATOM 429 CG HIS A 31 2.686 2.949 4.371 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.608 2.297 5.162 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.832 2.437 3.126 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.282 1.431 4.427 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.830 1.496 3.187 1.00 0.00 N ATOM 0 H HIS A 31 0.403 6.057 4.653 1.00 0.00 H new ATOM 0 HA HIS A 31 2.920 5.516 5.874 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.436 3.721 5.899 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.862 4.025 4.272 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.748 2.458 6.159 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.268 2.717 2.248 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.069 0.780 4.779 1.00 0.00 H new ATOM 441 N GLN A 32 2.825 5.890 2.606 1.00 0.00 N ATOM 442 CA GLN A 32 3.655 6.081 1.422 1.00 0.00 C ATOM 443 C GLN A 32 4.727 7.137 1.673 1.00 0.00 C ATOM 444 O GLN A 32 5.720 7.212 0.950 1.00 0.00 O ATOM 445 CB GLN A 32 2.790 6.489 0.228 1.00 0.00 C ATOM 446 CG GLN A 32 2.127 5.314 -0.473 1.00 0.00 C ATOM 447 CD GLN A 32 1.329 5.735 -1.690 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.871 5.867 -2.788 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.032 5.950 -1.503 1.00 0.00 N ATOM 0 H GLN A 32 1.826 6.023 2.448 1.00 0.00 H new ATOM 0 HA GLN A 32 4.148 5.135 1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.019 7.181 0.568 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.408 7.028 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.891 4.598 -0.775 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.469 4.802 0.229 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.377 5.829 -0.576 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.556 6.236 -2.286 1.00 0.00 H new ATOM 458 N LYS A 33 4.519 7.951 2.702 1.00 0.00 N ATOM 459 CA LYS A 33 5.467 9.003 3.050 1.00 0.00 C ATOM 460 C LYS A 33 6.832 8.413 3.391 1.00 0.00 C ATOM 461 O LYS A 33 7.848 9.107 3.338 1.00 0.00 O ATOM 462 CB LYS A 33 4.942 9.820 4.233 1.00 0.00 C ATOM 463 CG LYS A 33 3.721 10.659 3.898 1.00 0.00 C ATOM 464 CD LYS A 33 4.076 11.825 2.992 1.00 0.00 C ATOM 465 CE LYS A 33 2.895 12.765 2.804 1.00 0.00 C ATOM 466 NZ LYS A 33 3.294 14.027 2.121 1.00 0.00 N ATOM 0 H LYS A 33 3.702 7.902 3.310 1.00 0.00 H new ATOM 0 HA LYS A 33 5.579 9.658 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.694 9.143 5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.736 10.475 4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.972 10.034 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.274 11.035 4.818 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.916 12.375 3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.400 11.448 2.022 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.122 12.265 2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.459 13.000 3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.462 14.641 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.013 14.517 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.686 13.805 1.184 1.00 0.00 H new ATOM 480 N ILE A 34 6.847 7.132 3.740 1.00 0.00 N ATOM 481 CA ILE A 34 8.088 6.450 4.087 1.00 0.00 C ATOM 482 C ILE A 34 8.901 6.120 2.840 1.00 0.00 C ATOM 483 O ILE A 34 10.129 6.037 2.891 1.00 0.00 O ATOM 484 CB ILE A 34 7.817 5.150 4.869 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.376 4.039 3.914 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.762 5.386 5.939 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.188 2.700 4.593 1.00 0.00 C ATOM 0 H ILE A 34 6.014 6.545 3.790 1.00 0.00 H new ATOM 0 HA ILE A 34 8.657 7.132 4.719 1.00 0.00 H new ATOM 0 HB ILE A 34 8.739 4.838 5.359 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.440 4.331 3.437 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.118 3.935 3.122 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.581 4.459 6.483 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.112 6.151 6.632 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.836 5.718 5.470 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.875 1.959 3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.129 2.387 5.046 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.424 2.788 5.366 1.00 0.00 H new ATOM 499 N HIS A 35 8.209 5.934 1.721 1.00 0.00 N ATOM 500 CA HIS A 35 8.867 5.615 0.459 1.00 0.00 C ATOM 501 C HIS A 35 9.179 6.885 -0.326 1.00 0.00 C ATOM 502 O HIS A 35 9.945 6.859 -1.291 1.00 0.00 O ATOM 503 CB HIS A 35 7.987 4.686 -0.379 1.00 0.00 C ATOM 504 CG HIS A 35 7.492 3.490 0.373 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.333 2.536 0.907 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.235 3.096 0.682 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.614 1.606 1.509 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.337 1.922 1.388 1.00 0.00 N ATOM 0 H HIS A 35 7.193 5.999 1.662 1.00 0.00 H new ATOM 0 HA HIS A 35 9.805 5.108 0.684 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.132 5.249 -0.753 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.552 4.350 -1.248 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.321 3.609 0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.004 0.735 2.014 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.555 1.382 1.758 1.00 0.00 H new