USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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= -0.868 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.675 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.5 K(o=-4.4,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.72 K(o=-4.4,f=-5.7) USER MOD Set 2.1: A 24 GLN : amide:sc= -1.46 K(o=-6.1,f=-7.9) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -4.69! C(o=-6.1!,f=-6.8!) USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= -1.15 (180deg=-1.52) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.38 K(o=-1.4,f=-2.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.991 -2.922 -1.356 1.00 0.00 N ATOM 160 CA LYS A 14 -1.623 -3.207 -0.938 1.00 0.00 C ATOM 161 C LYS A 14 -0.651 -2.191 -1.530 1.00 0.00 C ATOM 162 O LYS A 14 -0.852 -1.698 -2.641 1.00 0.00 O ATOM 163 CB LYS A 14 -1.221 -4.620 -1.364 1.00 0.00 C ATOM 164 CG LYS A 14 0.281 -4.830 -1.435 1.00 0.00 C ATOM 165 CD LYS A 14 0.628 -6.266 -1.792 1.00 0.00 C ATOM 166 CE LYS A 14 0.674 -7.152 -0.556 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.651 -7.766 -0.264 1.00 0.00 N ATOM 0 HA LYS A 14 -1.580 -3.136 0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.647 -5.337 -0.662 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.656 -4.833 -2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.709 -4.156 -2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.731 -4.574 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.110 -6.656 -2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.594 -6.293 -2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.415 -7.938 -0.700 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.998 -6.562 0.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.739 -7.932 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.407 -7.124 -0.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.733 -8.671 -0.770 1.00 0.00 H new ATOM 181 N CYS A 15 0.403 -1.882 -0.783 1.00 0.00 N ATOM 182 CA CYS A 15 1.407 -0.926 -1.233 1.00 0.00 C ATOM 183 C CYS A 15 2.540 -1.634 -1.971 1.00 0.00 C ATOM 184 O CYS A 15 3.246 -2.462 -1.398 1.00 0.00 O ATOM 185 CB CYS A 15 1.968 -0.146 -0.043 1.00 0.00 C ATOM 186 SG CYS A 15 3.188 1.129 -0.498 1.00 0.00 S ATOM 0 H CYS A 15 0.584 -2.281 0.138 1.00 0.00 H new ATOM 0 HA CYS A 15 0.927 -0.230 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.143 0.329 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.432 -0.847 0.651 1.00 0.00 H new ATOM 0 HG CYS A 15 3.322 1.971 0.483 1.00 0.00 H new ATOM 191 N ASN A 16 2.706 -1.300 -3.247 1.00 0.00 N ATOM 192 CA ASN A 16 3.752 -1.903 -4.065 1.00 0.00 C ATOM 193 C ASN A 16 5.132 -1.429 -3.619 1.00 0.00 C ATOM 194 O ASN A 16 6.120 -2.152 -3.750 1.00 0.00 O ATOM 195 CB ASN A 16 3.536 -1.563 -5.540 1.00 0.00 C ATOM 196 CG ASN A 16 4.295 -2.493 -6.466 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.508 -2.366 -6.635 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.583 -3.436 -7.072 1.00 0.00 N ATOM 0 H ASN A 16 2.130 -0.615 -3.737 1.00 0.00 H new ATOM 0 HA ASN A 16 3.700 -2.984 -3.938 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.472 -1.615 -5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.851 -0.536 -5.723 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.040 -4.091 -7.706 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.579 -3.505 -6.903 1.00 0.00 H new ATOM 205 N GLU A 17 5.191 -0.210 -3.091 1.00 0.00 N ATOM 206 CA GLU A 17 6.450 0.360 -2.626 1.00 0.00 C ATOM 207 C GLU A 17 7.123 -0.560 -1.612 1.00 0.00 C ATOM 208 O GLU A 17 8.290 -0.923 -1.763 1.00 0.00 O ATOM 209 CB GLU A 17 6.213 1.737 -2.003 1.00 0.00 C ATOM 210 CG GLU A 17 5.443 2.688 -2.904 1.00 0.00 C ATOM 211 CD GLU A 17 6.266 3.170 -4.083 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.508 3.049 -4.028 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.669 3.668 -5.061 1.00 0.00 O ATOM 0 H GLU A 17 4.382 0.401 -2.975 1.00 0.00 H new ATOM 0 HA GLU A 17 7.110 0.467 -3.487 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.667 1.614 -1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.175 2.185 -1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.547 2.189 -3.271 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.113 3.548 -2.321 1.00 0.00 H new ATOM 220 N CYS A 18 6.379 -0.934 -0.576 1.00 0.00 N ATOM 221 CA CYS A 18 6.901 -1.810 0.465 1.00 0.00 C ATOM 222 C CYS A 18 6.224 -3.177 0.415 1.00 0.00 C ATOM 223 O CYS A 18 6.890 -4.211 0.412 1.00 0.00 O ATOM 224 CB CYS A 18 6.697 -1.178 1.843 1.00 0.00 C ATOM 225 SG CYS A 18 4.983 -0.660 2.177 1.00 0.00 S ATOM 0 H CYS A 18 5.411 -0.643 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 18 7.968 -1.945 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.005 -1.891 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.351 -0.311 1.934 1.00 0.00 H new ATOM 0 HG CYS A 18 4.519 -0.010 1.152 1.00 0.00 H new ATOM 230 N GLY A 19 4.895 -3.172 0.377 1.00 0.00 N ATOM 231 CA GLY A 19 4.150 -4.416 0.328 1.00 0.00 C ATOM 232 C GLY A 19 3.140 -4.532 1.452 1.00 0.00 C ATOM 233 O GLY A 19 2.678 -5.628 1.773 1.00 0.00 O ATOM 0 H GLY A 19 4.321 -2.329 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.634 -4.489 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.845 -5.254 0.380 1.00 0.00 H new ATOM 237 N LYS A 20 2.795 -3.399 2.055 1.00 0.00 N ATOM 238 CA LYS A 20 1.834 -3.376 3.151 1.00 0.00 C ATOM 239 C LYS A 20 0.408 -3.518 2.627 1.00 0.00 C ATOM 240 O LYS A 20 0.174 -3.483 1.419 1.00 0.00 O ATOM 241 CB LYS A 20 1.969 -2.077 3.948 1.00 0.00 C ATOM 242 CG LYS A 20 1.607 -2.224 5.416 1.00 0.00 C ATOM 243 CD LYS A 20 2.339 -1.207 6.275 1.00 0.00 C ATOM 244 CE LYS A 20 1.891 -1.278 7.727 1.00 0.00 C ATOM 245 NZ LYS A 20 2.713 -2.239 8.514 1.00 0.00 N ATOM 0 H LYS A 20 3.167 -2.484 1.802 1.00 0.00 H new ATOM 0 HA LYS A 20 2.047 -4.221 3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.995 -1.717 3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.330 -1.317 3.499 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.531 -2.100 5.541 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.853 -3.231 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.413 -1.385 6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.160 -0.205 5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.959 -0.288 8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.843 -1.576 7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.377 -2.259 9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.628 -3.189 8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.709 -1.941 8.495 1.00 0.00 H new ATOM 259 N VAL A 21 -0.542 -3.675 3.543 1.00 0.00 N ATOM 260 CA VAL A 21 -1.945 -3.819 3.174 1.00 0.00 C ATOM 261 C VAL A 21 -2.829 -2.897 4.005 1.00 0.00 C ATOM 262 O VAL A 21 -2.458 -2.489 5.106 1.00 0.00 O ATOM 263 CB VAL A 21 -2.426 -5.271 3.351 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.928 -5.367 3.132 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.680 -6.199 2.404 1.00 0.00 C ATOM 0 H VAL A 21 -0.365 -3.706 4.547 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.025 -3.544 2.122 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.212 -5.584 4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.249 -6.401 3.261 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.442 -4.734 3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.170 -5.035 2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.033 -7.221 2.543 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.860 -5.890 1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.612 -6.152 2.615 1.00 0.00 H new ATOM 275 N PHE A 22 -4.002 -2.571 3.471 1.00 0.00 N ATOM 276 CA PHE A 22 -4.940 -1.696 4.164 1.00 0.00 C ATOM 277 C PHE A 22 -6.378 -2.021 3.770 1.00 0.00 C ATOM 278 O PHE A 22 -6.630 -2.596 2.711 1.00 0.00 O ATOM 279 CB PHE A 22 -4.632 -0.231 3.848 1.00 0.00 C ATOM 280 CG PHE A 22 -3.227 0.173 4.193 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.902 0.571 5.480 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.231 0.157 3.229 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.610 0.943 5.800 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.938 0.528 3.544 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.627 0.922 4.830 1.00 0.00 C ATOM 0 H PHE A 22 -4.325 -2.900 2.561 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.829 -1.861 5.236 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.803 -0.053 2.786 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.329 0.405 4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.667 0.591 6.242 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.468 -0.149 2.221 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.369 1.250 6.807 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.171 0.510 2.784 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.383 1.213 5.077 1.00 0.00 H new ATOM 295 N THR A 23 -7.320 -1.648 4.631 1.00 0.00 N ATOM 296 CA THR A 23 -8.733 -1.900 4.376 1.00 0.00 C ATOM 297 C THR A 23 -9.479 -0.604 4.085 1.00 0.00 C ATOM 298 O THR A 23 -10.691 -0.518 4.280 1.00 0.00 O ATOM 299 CB THR A 23 -9.402 -2.608 5.569 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.597 -3.712 5.998 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.791 -3.102 5.196 1.00 0.00 C ATOM 0 H THR A 23 -7.129 -1.170 5.512 1.00 0.00 H new ATOM 0 HA THR A 23 -8.785 -2.550 3.502 1.00 0.00 H new ATOM 0 HB THR A 23 -9.496 -1.889 6.383 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.028 -4.156 6.758 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.243 -3.598 6.055 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.410 -2.256 4.898 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.716 -3.806 4.367 1.00 0.00 H new ATOM 309 N GLN A 24 -8.748 0.403 3.618 1.00 0.00 N ATOM 310 CA GLN A 24 -9.342 1.696 3.300 1.00 0.00 C ATOM 311 C GLN A 24 -8.358 2.575 2.536 1.00 0.00 C ATOM 312 O GLN A 24 -7.299 2.931 3.051 1.00 0.00 O ATOM 313 CB GLN A 24 -9.789 2.404 4.580 1.00 0.00 C ATOM 314 CG GLN A 24 -8.735 2.401 5.676 1.00 0.00 C ATOM 315 CD GLN A 24 -9.339 2.417 7.067 1.00 0.00 C ATOM 316 OE1 GLN A 24 -9.753 3.465 7.564 1.00 0.00 O ATOM 317 NE2 GLN A 24 -9.392 1.253 7.703 1.00 0.00 N ATOM 0 H GLN A 24 -7.743 0.348 3.451 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.212 1.522 2.667 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.052 3.435 4.343 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.693 1.923 4.955 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.106 1.518 5.567 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.088 3.270 5.555 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.037 0.409 7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.788 1.202 8.642 1.00 0.00 H new ATOM 326 N ASN A 25 -8.714 2.921 1.303 1.00 0.00 N ATOM 327 CA ASN A 25 -7.862 3.757 0.467 1.00 0.00 C ATOM 328 C ASN A 25 -7.133 4.802 1.307 1.00 0.00 C ATOM 329 O ASN A 25 -5.906 4.892 1.277 1.00 0.00 O ATOM 330 CB ASN A 25 -8.693 4.447 -0.616 1.00 0.00 C ATOM 331 CG ASN A 25 -9.894 5.177 -0.047 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.814 6.358 0.291 1.00 0.00 O ATOM 333 ND2 ASN A 25 -11.015 4.474 0.064 1.00 0.00 N ATOM 0 H ASN A 25 -9.588 2.635 0.861 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.120 3.115 -0.008 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.064 5.154 -1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.032 3.704 -1.338 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.856 4.911 0.442 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.036 3.497 -0.229 1.00 0.00 H new ATOM 340 N SER A 26 -7.898 5.589 2.056 1.00 0.00 N ATOM 341 CA SER A 26 -7.326 6.630 2.903 1.00 0.00 C ATOM 342 C SER A 26 -6.082 6.120 3.625 1.00 0.00 C ATOM 343 O SER A 26 -5.025 6.749 3.583 1.00 0.00 O ATOM 344 CB SER A 26 -8.359 7.113 3.922 1.00 0.00 C ATOM 345 OG SER A 26 -7.843 8.172 4.709 1.00 0.00 O ATOM 0 H SER A 26 -8.915 5.526 2.094 1.00 0.00 H new ATOM 0 HA SER A 26 -7.038 7.466 2.265 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.258 7.446 3.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.652 6.285 4.568 1.00 0.00 H new ATOM 0 HG SER A 26 -8.523 8.464 5.351 1.00 0.00 H new ATOM 351 N HIS A 27 -6.218 4.976 4.287 1.00 0.00 N ATOM 352 CA HIS A 27 -5.106 4.380 5.019 1.00 0.00 C ATOM 353 C HIS A 27 -3.933 4.093 4.086 1.00 0.00 C ATOM 354 O HIS A 27 -2.773 4.295 4.449 1.00 0.00 O ATOM 355 CB HIS A 27 -5.553 3.090 5.707 1.00 0.00 C ATOM 356 CG HIS A 27 -6.215 3.316 7.031 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.260 2.359 8.023 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.859 4.398 7.526 1.00 0.00 C ATOM 359 CE1 HIS A 27 -6.904 2.842 9.070 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.278 4.079 8.794 1.00 0.00 N ATOM 0 H HIS A 27 -7.087 4.443 4.332 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.779 5.092 5.777 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.243 2.558 5.051 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.686 2.444 5.849 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.015 5.338 7.018 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.093 2.316 9.994 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.794 4.696 9.421 1.00 0.00 H new ATOM 368 N LEU A 28 -4.242 3.619 2.884 1.00 0.00 N ATOM 369 CA LEU A 28 -3.214 3.303 1.899 1.00 0.00 C ATOM 370 C LEU A 28 -2.563 4.575 1.363 1.00 0.00 C ATOM 371 O LEU A 28 -1.375 4.813 1.578 1.00 0.00 O ATOM 372 CB LEU A 28 -3.816 2.500 0.744 1.00 0.00 C ATOM 373 CG LEU A 28 -2.969 2.412 -0.526 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.600 1.828 -0.215 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.679 1.580 -1.584 1.00 0.00 C ATOM 0 H LEU A 28 -5.196 3.445 2.568 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.448 2.704 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.013 1.487 1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.779 2.940 0.485 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.830 3.420 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.011 1.773 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.089 2.464 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.717 0.828 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.062 1.528 -2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.849 0.573 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.636 2.042 -1.828 1.00 0.00 H new ATOM 387 N ALA A 29 -3.351 5.389 0.668 1.00 0.00 N ATOM 388 CA ALA A 29 -2.852 6.638 0.106 1.00 0.00 C ATOM 389 C ALA A 29 -1.994 7.391 1.117 1.00 0.00 C ATOM 390 O ALA A 29 -0.851 7.748 0.831 1.00 0.00 O ATOM 391 CB ALA A 29 -4.012 7.508 -0.357 1.00 0.00 C ATOM 0 H ALA A 29 -4.337 5.206 0.481 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.226 6.397 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.625 8.438 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.583 6.978 -1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.659 7.733 0.491 1.00 0.00 H new ATOM 397 N ARG A 30 -2.553 7.629 2.299 1.00 0.00 N ATOM 398 CA ARG A 30 -1.839 8.342 3.352 1.00 0.00 C ATOM 399 C ARG A 30 -0.544 7.621 3.714 1.00 0.00 C ATOM 400 O ARG A 30 0.485 8.254 3.954 1.00 0.00 O ATOM 401 CB ARG A 30 -2.722 8.480 4.593 1.00 0.00 C ATOM 402 CG ARG A 30 -2.779 7.221 5.443 1.00 0.00 C ATOM 403 CD ARG A 30 -3.538 7.459 6.740 1.00 0.00 C ATOM 404 NE ARG A 30 -3.351 6.366 7.691 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.298 6.262 8.493 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.341 7.180 8.459 1.00 0.00 N ATOM 407 NH2 ARG A 30 -2.199 5.239 9.332 1.00 0.00 N ATOM 0 H ARG A 30 -3.498 7.339 2.552 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.590 9.336 2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.351 9.304 5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.733 8.744 4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.260 6.422 4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.766 6.887 5.669 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.202 8.393 7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.600 7.573 6.523 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.069 5.643 7.742 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.413 7.968 7.816 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.533 7.098 9.076 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.933 4.531 9.362 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.389 5.161 9.947 1.00 0.00 H new ATOM 421 N HIS A 31 -0.602 6.294 3.752 1.00 0.00 N ATOM 422 CA HIS A 31 0.567 5.487 4.085 1.00 0.00 C ATOM 423 C HIS A 31 1.678 5.691 3.060 1.00 0.00 C ATOM 424 O HIS A 31 2.828 5.945 3.419 1.00 0.00 O ATOM 425 CB HIS A 31 0.188 4.007 4.155 1.00 0.00 C ATOM 426 CG HIS A 31 1.323 3.082 3.837 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.326 2.785 4.736 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.608 2.386 2.713 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.181 1.948 4.177 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.768 1.689 2.949 1.00 0.00 N ATOM 0 H HIS A 31 -1.445 5.755 3.557 1.00 0.00 H new ATOM 0 HA HIS A 31 0.933 5.808 5.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.184 3.783 5.155 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.630 3.817 3.461 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.031 2.379 1.800 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.067 1.544 4.644 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.235 1.072 2.284 1.00 0.00 H new ATOM 438 N ARG A 32 1.327 5.578 1.783 1.00 0.00 N ATOM 439 CA ARG A 32 2.295 5.749 0.706 1.00 0.00 C ATOM 440 C ARG A 32 3.143 6.998 0.930 1.00 0.00 C ATOM 441 O ARG A 32 4.234 7.128 0.377 1.00 0.00 O ATOM 442 CB ARG A 32 1.579 5.840 -0.642 1.00 0.00 C ATOM 443 CG ARG A 32 0.753 4.609 -0.978 1.00 0.00 C ATOM 444 CD ARG A 32 0.068 4.749 -2.328 1.00 0.00 C ATOM 445 NE ARG A 32 -0.722 3.568 -2.667 1.00 0.00 N ATOM 446 CZ ARG A 32 -0.205 2.468 -3.202 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.094 2.398 -3.459 1.00 0.00 N ATOM 448 NH2 ARG A 32 -0.989 1.434 -3.482 1.00 0.00 N ATOM 0 H ARG A 32 0.379 5.369 1.469 1.00 0.00 H new ATOM 0 HA ARG A 32 2.953 4.880 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.928 6.714 -0.640 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.319 5.996 -1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.396 3.729 -0.985 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.003 4.450 -0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.579 5.626 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.819 4.916 -3.100 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.725 3.589 -2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.700 3.191 -3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.488 1.552 -3.870 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.989 1.484 -3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.592 0.589 -3.893 1.00 0.00 H new ATOM 462 N GLY A 33 2.632 7.916 1.745 1.00 0.00 N ATOM 463 CA GLY A 33 3.354 9.142 2.027 1.00 0.00 C ATOM 464 C GLY A 33 4.731 8.884 2.605 1.00 0.00 C ATOM 465 O GLY A 33 5.669 9.642 2.354 1.00 0.00 O ATOM 0 H GLY A 33 1.731 7.832 2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.451 9.722 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.777 9.747 2.727 1.00 0.00 H new ATOM 469 N ILE A 34 4.854 7.814 3.383 1.00 0.00 N ATOM 470 CA ILE A 34 6.126 7.459 3.998 1.00 0.00 C ATOM 471 C ILE A 34 7.208 7.251 2.944 1.00 0.00 C ATOM 472 O ILE A 34 8.396 7.430 3.214 1.00 0.00 O ATOM 473 CB ILE A 34 6.003 6.182 4.850 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.805 4.960 3.951 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.852 6.313 5.837 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.902 3.644 4.690 1.00 0.00 C ATOM 0 H ILE A 34 4.087 7.178 3.602 1.00 0.00 H new ATOM 0 HA ILE A 34 6.407 8.291 4.644 1.00 0.00 H new ATOM 0 HB ILE A 34 6.926 6.048 5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.829 5.027 3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.552 4.978 3.158 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.778 5.403 6.432 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.032 7.163 6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.921 6.467 5.292 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.752 2.822 3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.887 3.555 5.148 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.137 3.605 5.466 1.00 0.00 H new ATOM 488 N HIS A 35 6.789 6.873 1.741 1.00 0.00 N ATOM 489 CA HIS A 35 7.722 6.642 0.643 1.00 0.00 C ATOM 490 C HIS A 35 7.988 7.934 -0.124 1.00 0.00 C ATOM 491 O HIS A 35 9.130 8.239 -0.471 1.00 0.00 O ATOM 492 CB HIS A 35 7.173 5.576 -0.305 1.00 0.00 C ATOM 493 CG HIS A 35 6.790 4.302 0.383 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.693 3.514 1.065 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.592 3.681 0.494 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.067 2.463 1.564 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.791 2.541 1.232 1.00 0.00 N ATOM 0 H HIS A 35 5.809 6.720 1.501 1.00 0.00 H new ATOM 0 HA HIS A 35 8.663 6.291 1.066 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.301 5.976 -0.822 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.922 5.357 -1.066 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.654 4.020 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.521 1.674 2.145 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.071 1.864 1.483 1.00 0.00 H new