USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 162:sc= 0.182 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.648 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.973 K(o=-0.14,f=-3.4) 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 25 LYS NZ :NH3+ -109:sc= -1.42 (180deg=-4.84!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -130:sc= -0.904 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.859 (180deg=-2.4) USER MOD Single : A 32 GLN : amide:sc= -0.941 X(o=-0.94,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.073 -6.404 -1.413 1.00 0.00 N ATOM 144 CA TYR A 13 -3.914 -5.948 -2.170 1.00 0.00 C ATOM 145 C TYR A 13 -2.743 -5.640 -1.242 1.00 0.00 C ATOM 146 O TYR A 13 -2.846 -4.790 -0.358 1.00 0.00 O ATOM 147 CB TYR A 13 -4.269 -4.706 -2.990 1.00 0.00 C ATOM 148 CG TYR A 13 -5.362 -4.945 -4.007 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.659 -5.241 -3.607 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.098 -4.874 -5.370 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.660 -5.460 -4.533 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.093 -5.091 -6.303 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.372 -5.384 -5.879 1.00 0.00 C ATOM 154 OH TYR A 13 -8.368 -5.601 -6.805 1.00 0.00 O ATOM 0 HA TYR A 13 -3.617 -6.749 -2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.581 -3.911 -2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.376 -4.353 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.889 -5.301 -2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.097 -4.645 -5.705 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.663 -5.690 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.871 -5.032 -7.358 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.000 -5.509 -7.709 1.00 0.00 H new ATOM 164 N GLU A 14 -1.631 -6.338 -1.450 1.00 0.00 N ATOM 165 CA GLU A 14 -0.441 -6.139 -0.632 1.00 0.00 C ATOM 166 C GLU A 14 0.459 -5.063 -1.233 1.00 0.00 C ATOM 167 O GLU A 14 0.380 -4.766 -2.425 1.00 0.00 O ATOM 168 CB GLU A 14 0.336 -7.450 -0.494 1.00 0.00 C ATOM 169 CG GLU A 14 1.112 -7.565 0.806 1.00 0.00 C ATOM 170 CD GLU A 14 1.345 -9.004 1.222 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.553 -9.877 0.808 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.318 -9.259 1.962 1.00 0.00 O ATOM 0 H GLU A 14 -1.530 -7.046 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.762 -5.810 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.361 -8.285 -0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.029 -7.541 -1.330 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.073 -7.062 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.569 -7.046 1.596 1.00 0.00 H new ATOM 179 N CYS A 15 1.315 -4.482 -0.398 1.00 0.00 N ATOM 180 CA CYS A 15 2.229 -3.438 -0.844 1.00 0.00 C ATOM 181 C CYS A 15 3.574 -4.032 -1.255 1.00 0.00 C ATOM 182 O CYS A 15 4.291 -4.599 -0.431 1.00 0.00 O ATOM 183 CB CYS A 15 2.434 -2.402 0.263 1.00 0.00 C ATOM 184 SG CYS A 15 3.488 -0.997 -0.219 1.00 0.00 S ATOM 0 H CYS A 15 1.394 -4.717 0.591 1.00 0.00 H new ATOM 0 HA CYS A 15 1.786 -2.949 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.461 -2.022 0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.877 -2.894 1.129 1.00 0.00 H new ATOM 0 HG CYS A 15 3.301 -0.011 0.607 1.00 0.00 H new ATOM 189 N SER A 16 3.908 -3.898 -2.534 1.00 0.00 N ATOM 190 CA SER A 16 5.164 -4.424 -3.056 1.00 0.00 C ATOM 191 C SER A 16 6.354 -3.665 -2.475 1.00 0.00 C ATOM 192 O SER A 16 7.502 -4.076 -2.634 1.00 0.00 O ATOM 193 CB SER A 16 5.184 -4.335 -4.583 1.00 0.00 C ATOM 194 OG SER A 16 5.988 -5.358 -5.143 1.00 0.00 O ATOM 0 H SER A 16 3.326 -3.429 -3.229 1.00 0.00 H new ATOM 0 HA SER A 16 5.242 -5.470 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.168 -4.415 -4.968 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.565 -3.361 -4.889 1.00 0.00 H new ATOM 0 HG SER A 16 5.983 -5.280 -6.120 1.00 0.00 H new ATOM 200 N GLU A 17 6.068 -2.555 -1.802 1.00 0.00 N ATOM 201 CA GLU A 17 7.114 -1.737 -1.199 1.00 0.00 C ATOM 202 C GLU A 17 7.512 -2.286 0.168 1.00 0.00 C ATOM 203 O GLU A 17 8.697 -2.421 0.474 1.00 0.00 O ATOM 204 CB GLU A 17 6.644 -0.287 -1.062 1.00 0.00 C ATOM 205 CG GLU A 17 7.776 0.726 -1.105 1.00 0.00 C ATOM 206 CD GLU A 17 8.369 0.880 -2.492 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.240 -0.063 -3.300 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.962 1.943 -2.769 1.00 0.00 O ATOM 0 H GLU A 17 5.122 -2.202 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 17 7.986 -1.768 -1.852 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.939 -0.065 -1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.104 -0.176 -0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.407 1.693 -0.763 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.559 0.420 -0.411 1.00 0.00 H new ATOM 215 N CYS A 18 6.513 -2.598 0.987 1.00 0.00 N ATOM 216 CA CYS A 18 6.757 -3.131 2.322 1.00 0.00 C ATOM 217 C CYS A 18 6.154 -4.525 2.470 1.00 0.00 C ATOM 218 O CYS A 18 6.802 -5.443 2.972 1.00 0.00 O ATOM 219 CB CYS A 18 6.171 -2.195 3.382 1.00 0.00 C ATOM 220 SG CYS A 18 4.393 -1.856 3.174 1.00 0.00 S ATOM 0 H CYS A 18 5.527 -2.491 0.749 1.00 0.00 H new ATOM 0 HA CYS A 18 7.835 -3.203 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.334 -2.632 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.715 -1.251 3.358 1.00 0.00 H new ATOM 0 HG CYS A 18 4.167 -1.453 1.959 1.00 0.00 H new ATOM 225 N GLY A 19 4.909 -4.676 2.028 1.00 0.00 N ATOM 226 CA GLY A 19 4.240 -5.960 2.120 1.00 0.00 C ATOM 227 C GLY A 19 2.959 -5.890 2.928 1.00 0.00 C ATOM 228 O GLY A 19 2.411 -6.918 3.328 1.00 0.00 O ATOM 0 H GLY A 19 4.352 -3.932 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.014 -6.321 1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.914 -6.686 2.575 1.00 0.00 H new ATOM 232 N LYS A 20 2.480 -4.675 3.170 1.00 0.00 N ATOM 233 CA LYS A 20 1.256 -4.473 3.936 1.00 0.00 C ATOM 234 C LYS A 20 0.029 -4.848 3.110 1.00 0.00 C ATOM 235 O LYS A 20 -0.090 -4.461 1.948 1.00 0.00 O ATOM 236 CB LYS A 20 1.150 -3.016 4.393 1.00 0.00 C ATOM 237 CG LYS A 20 0.109 -2.793 5.476 1.00 0.00 C ATOM 238 CD LYS A 20 0.263 -1.427 6.124 1.00 0.00 C ATOM 239 CE LYS A 20 -0.533 -1.331 7.417 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.856 0.081 7.765 1.00 0.00 N ATOM 0 H LYS A 20 2.921 -3.814 2.846 1.00 0.00 H new ATOM 0 HA LYS A 20 1.295 -5.120 4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.122 -2.688 4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.908 -2.391 3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.889 -2.883 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.200 -3.570 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.317 -1.237 6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.071 -0.655 5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.457 -1.901 7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.036 -1.784 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.399 0.105 8.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.026 0.620 7.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.421 0.506 7.002 1.00 0.00 H new ATOM 254 N ALA A 21 -0.880 -5.603 3.718 1.00 0.00 N ATOM 255 CA ALA A 21 -2.098 -6.027 3.040 1.00 0.00 C ATOM 256 C ALA A 21 -3.259 -5.092 3.362 1.00 0.00 C ATOM 257 O ALA A 21 -3.481 -4.736 4.519 1.00 0.00 O ATOM 258 CB ALA A 21 -2.447 -7.457 3.426 1.00 0.00 C ATOM 0 H ALA A 21 -0.796 -5.934 4.679 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.919 -5.986 1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.359 -7.760 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.631 -8.121 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.601 -7.516 4.503 1.00 0.00 H new ATOM 264 N PHE A 22 -3.998 -4.697 2.330 1.00 0.00 N ATOM 265 CA PHE A 22 -5.136 -3.802 2.503 1.00 0.00 C ATOM 266 C PHE A 22 -6.412 -4.431 1.953 1.00 0.00 C ATOM 267 O PHE A 22 -6.373 -5.484 1.317 1.00 0.00 O ATOM 268 CB PHE A 22 -4.871 -2.465 1.806 1.00 0.00 C ATOM 269 CG PHE A 22 -3.647 -1.757 2.313 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.394 -2.066 1.810 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.751 -0.782 3.291 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.266 -1.417 2.275 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.626 -0.129 3.760 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.383 -0.446 3.250 1.00 0.00 C ATOM 0 H PHE A 22 -3.829 -4.983 1.366 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.270 -3.627 3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.764 -2.638 0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.737 -1.817 1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.297 -2.823 1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.721 -0.529 3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.294 -1.669 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.720 0.628 4.524 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.503 0.065 3.613 1.00 0.00 H new ATOM 284 N ALA A 23 -7.543 -3.778 2.203 1.00 0.00 N ATOM 285 CA ALA A 23 -8.830 -4.272 1.731 1.00 0.00 C ATOM 286 C ALA A 23 -9.215 -3.624 0.406 1.00 0.00 C ATOM 287 O ALA A 23 -9.698 -4.295 -0.507 1.00 0.00 O ATOM 288 CB ALA A 23 -9.907 -4.020 2.777 1.00 0.00 C ATOM 0 H ALA A 23 -7.593 -2.906 2.730 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.741 -5.346 1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.864 -4.394 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.645 -4.536 3.701 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.985 -2.950 2.968 1.00 0.00 H new ATOM 294 N ARG A 24 -8.999 -2.317 0.307 1.00 0.00 N ATOM 295 CA ARG A 24 -9.325 -1.578 -0.907 1.00 0.00 C ATOM 296 C ARG A 24 -8.064 -1.258 -1.704 1.00 0.00 C ATOM 297 O ARG A 24 -6.986 -1.080 -1.136 1.00 0.00 O ATOM 298 CB ARG A 24 -10.064 -0.285 -0.559 1.00 0.00 C ATOM 299 CG ARG A 24 -11.121 -0.458 0.520 1.00 0.00 C ATOM 300 CD ARG A 24 -11.314 0.820 1.321 1.00 0.00 C ATOM 301 NE ARG A 24 -12.602 0.845 2.008 1.00 0.00 N ATOM 302 CZ ARG A 24 -12.875 0.119 3.087 1.00 0.00 C ATOM 303 NH1 ARG A 24 -11.953 -0.685 3.598 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.071 0.197 3.656 1.00 0.00 N ATOM 0 H ARG A 24 -8.600 -1.747 1.053 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.972 -2.204 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.340 0.460 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.537 0.107 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.067 -0.748 0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.830 -1.268 1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.511 0.914 2.052 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.241 1.680 0.655 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.333 1.454 1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.033 -0.747 3.163 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.164 -1.242 4.426 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.782 0.815 3.265 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.279 -0.361 4.484 1.00 0.00 H new ATOM 318 N LYS A 25 -8.207 -1.185 -3.023 1.00 0.00 N ATOM 319 CA LYS A 25 -7.080 -0.885 -3.899 1.00 0.00 C ATOM 320 C LYS A 25 -6.582 0.539 -3.677 1.00 0.00 C ATOM 321 O LYS A 25 -5.427 0.753 -3.309 1.00 0.00 O ATOM 322 CB LYS A 25 -7.483 -1.074 -5.364 1.00 0.00 C ATOM 323 CG LYS A 25 -6.432 -0.594 -6.350 1.00 0.00 C ATOM 324 CD LYS A 25 -5.413 -1.681 -6.651 1.00 0.00 C ATOM 325 CE LYS A 25 -4.238 -1.627 -5.687 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.181 -0.687 -6.153 1.00 0.00 N ATOM 0 H LYS A 25 -9.092 -1.329 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.271 -1.575 -3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.683 -2.130 -5.544 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.414 -0.538 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.916 -0.281 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.924 0.281 -5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.892 -2.658 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.052 -1.569 -7.673 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.590 -1.319 -4.702 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.813 -2.625 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.349 -1.227 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.545 -0.121 -6.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.910 -0.055 -5.373 1.00 0.00 H new ATOM 340 N SER A 26 -7.462 1.510 -3.901 1.00 0.00 N ATOM 341 CA SER A 26 -7.110 2.915 -3.728 1.00 0.00 C ATOM 342 C SER A 26 -6.404 3.137 -2.394 1.00 0.00 C ATOM 343 O SER A 26 -5.374 3.809 -2.327 1.00 0.00 O ATOM 344 CB SER A 26 -8.363 3.789 -3.806 1.00 0.00 C ATOM 345 OG SER A 26 -8.873 3.833 -5.128 1.00 0.00 O ATOM 0 H SER A 26 -8.423 1.350 -4.202 1.00 0.00 H new ATOM 0 HA SER A 26 -6.429 3.196 -4.531 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.125 3.398 -3.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.127 4.799 -3.470 1.00 0.00 H new ATOM 0 HG SER A 26 -9.675 4.396 -5.151 1.00 0.00 H new ATOM 351 N THR A 27 -6.965 2.567 -1.332 1.00 0.00 N ATOM 352 CA THR A 27 -6.391 2.703 0.001 1.00 0.00 C ATOM 353 C THR A 27 -4.892 2.427 -0.015 1.00 0.00 C ATOM 354 O THR A 27 -4.099 3.215 0.502 1.00 0.00 O ATOM 355 CB THR A 27 -7.067 1.748 1.003 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.463 2.052 1.104 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.419 1.857 2.375 1.00 0.00 C ATOM 0 H THR A 27 -7.816 2.007 -1.369 1.00 0.00 H new ATOM 0 HA THR A 27 -6.564 3.732 0.317 1.00 0.00 H new ATOM 0 HB THR A 27 -6.943 0.728 0.640 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.712 2.136 2.048 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.913 1.174 3.066 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.363 1.597 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.516 2.878 2.743 1.00 0.00 H new ATOM 365 N LEU A 28 -4.508 1.304 -0.612 1.00 0.00 N ATOM 366 CA LEU A 28 -3.103 0.924 -0.696 1.00 0.00 C ATOM 367 C LEU A 28 -2.265 2.059 -1.276 1.00 0.00 C ATOM 368 O LEU A 28 -1.208 2.399 -0.743 1.00 0.00 O ATOM 369 CB LEU A 28 -2.944 -0.332 -1.555 1.00 0.00 C ATOM 370 CG LEU A 28 -1.529 -0.632 -2.051 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.579 -0.811 -0.877 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.525 -1.870 -2.936 1.00 0.00 C ATOM 0 H LEU A 28 -5.151 0.641 -1.045 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.749 0.714 0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.295 -1.188 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.599 -0.241 -2.421 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.185 0.215 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.423 -1.024 -1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.559 0.102 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.919 -1.640 -0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.510 -2.068 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.889 -2.725 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.173 -1.704 -3.796 1.00 0.00 H new ATOM 384 N ILE A 29 -2.746 2.643 -2.368 1.00 0.00 N ATOM 385 CA ILE A 29 -2.043 3.743 -3.018 1.00 0.00 C ATOM 386 C ILE A 29 -1.706 4.846 -2.020 1.00 0.00 C ATOM 387 O ILE A 29 -0.545 5.226 -1.869 1.00 0.00 O ATOM 388 CB ILE A 29 -2.875 4.343 -4.167 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.871 3.402 -5.373 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.334 5.711 -4.554 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.851 2.256 -5.248 1.00 0.00 C ATOM 0 H ILE A 29 -3.619 2.373 -2.821 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.120 3.330 -3.426 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.904 4.464 -3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.106 3.974 -6.271 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.867 2.998 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.932 6.122 -5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.383 6.378 -3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.298 5.614 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.794 1.630 -6.138 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.604 1.660 -4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.862 2.651 -5.146 1.00 0.00 H new ATOM 403 N MET A 30 -2.728 5.354 -1.340 1.00 0.00 N ATOM 404 CA MET A 30 -2.540 6.411 -0.353 1.00 0.00 C ATOM 405 C MET A 30 -1.431 6.046 0.629 1.00 0.00 C ATOM 406 O MET A 30 -0.675 6.910 1.076 1.00 0.00 O ATOM 407 CB MET A 30 -3.843 6.670 0.404 1.00 0.00 C ATOM 408 CG MET A 30 -5.069 6.716 -0.494 1.00 0.00 C ATOM 409 SD MET A 30 -4.822 7.744 -1.955 1.00 0.00 S ATOM 410 CE MET A 30 -5.679 6.779 -3.197 1.00 0.00 C ATOM 0 H MET A 30 -3.695 5.051 -1.454 1.00 0.00 H new ATOM 0 HA MET A 30 -2.250 7.319 -0.881 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.980 5.889 1.152 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.760 7.615 0.941 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.324 5.703 -0.806 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.917 7.097 0.075 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.314 7.435 -3.793 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.951 6.291 -3.845 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.295 6.023 -2.710 1.00 0.00 H new ATOM 420 N HIS A 31 -1.339 4.763 0.961 1.00 0.00 N ATOM 421 CA HIS A 31 -0.322 4.284 1.891 1.00 0.00 C ATOM 422 C HIS A 31 1.063 4.337 1.255 1.00 0.00 C ATOM 423 O HIS A 31 1.990 4.923 1.813 1.00 0.00 O ATOM 424 CB HIS A 31 -0.639 2.856 2.335 1.00 0.00 C ATOM 425 CG HIS A 31 0.574 2.068 2.726 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.066 2.034 4.014 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.393 1.281 1.991 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.136 1.261 4.053 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.356 0.791 2.838 1.00 0.00 N ATOM 0 H HIS A 31 -1.956 4.036 0.600 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.326 4.937 2.764 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.327 2.891 3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.153 2.338 1.526 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.305 1.076 0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.730 1.049 4.929 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.117 0.166 2.573 1.00 0.00 H new ATOM 437 N GLN A 32 1.196 3.720 0.085 1.00 0.00 N ATOM 438 CA GLN A 32 2.469 3.696 -0.626 1.00 0.00 C ATOM 439 C GLN A 32 3.159 5.053 -0.552 1.00 0.00 C ATOM 440 O GLN A 32 4.383 5.145 -0.652 1.00 0.00 O ATOM 441 CB GLN A 32 2.254 3.299 -2.087 1.00 0.00 C ATOM 442 CG GLN A 32 1.880 1.837 -2.272 1.00 0.00 C ATOM 443 CD GLN A 32 1.744 1.449 -3.731 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.288 2.111 -4.615 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.015 0.370 -3.991 1.00 0.00 N ATOM 0 H GLN A 32 0.438 3.230 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 32 3.110 2.956 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.468 3.923 -2.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.165 3.506 -2.649 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.638 1.210 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.939 1.639 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.582 -0.149 -3.227 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.888 0.060 -4.955 1.00 0.00 H new ATOM 454 N ARG A 33 2.367 6.106 -0.376 1.00 0.00 N ATOM 455 CA ARG A 33 2.903 7.459 -0.290 1.00 0.00 C ATOM 456 C ARG A 33 3.970 7.554 0.796 1.00 0.00 C ATOM 457 O ARG A 33 5.043 8.117 0.578 1.00 0.00 O ATOM 458 CB ARG A 33 1.779 8.458 -0.004 1.00 0.00 C ATOM 459 CG ARG A 33 0.750 8.552 -1.119 1.00 0.00 C ATOM 460 CD ARG A 33 -0.460 9.369 -0.692 1.00 0.00 C ATOM 461 NE ARG A 33 -0.111 10.760 -0.417 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.914 11.607 0.218 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.104 11.206 0.642 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.526 12.858 0.431 1.00 0.00 N ATOM 0 H ARG A 33 1.352 6.048 -0.290 1.00 0.00 H new ATOM 0 HA ARG A 33 3.362 7.702 -1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.276 8.172 0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.214 9.444 0.162 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.205 9.007 -1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.431 7.550 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.217 9.333 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.902 8.923 0.199 1.00 0.00 H new ATOM 0 HE ARG A 33 0.799 11.100 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.405 10.245 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.718 11.858 1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.389 13.170 0.107 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.143 13.507 0.919 1.00 0.00 H new