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 143:sc= -0.232 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.979 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.7 K(o=-3,f=-5.7!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0904 K(o=-3,f=-6.5) USER MOD Single : A 14 LYS NZ :NH3+ -110:sc= 0.922 (180deg=-0.0156) USER MOD Single : A 16 ASN : amide:sc=-0.00548 X(o=-0.0055,f=-0.18) 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 24 GLN : amide:sc= -0.163 K(o=-0.16,f=-0.74) USER MOD Single : A 25 ASN : amide:sc= -0.874 K(o=-0.87,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.935 -2.744 -1.346 1.00 0.00 N ATOM 160 CA LYS A 14 -1.590 -3.152 -0.960 1.00 0.00 C ATOM 161 C LYS A 14 -0.544 -2.222 -1.567 1.00 0.00 C ATOM 162 O LYS A 14 -0.508 -2.021 -2.781 1.00 0.00 O ATOM 163 CB LYS A 14 -1.325 -4.593 -1.402 1.00 0.00 C ATOM 164 CG LYS A 14 0.144 -4.978 -1.371 1.00 0.00 C ATOM 165 CD LYS A 14 0.339 -6.458 -1.656 1.00 0.00 C ATOM 166 CE LYS A 14 1.693 -6.947 -1.166 1.00 0.00 C ATOM 167 NZ LYS A 14 1.651 -7.354 0.266 1.00 0.00 N ATOM 0 HA LYS A 14 -1.517 -3.093 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.883 -5.271 -0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.707 -4.730 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.691 -4.390 -2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.564 -4.736 -0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.452 -7.030 -1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.252 -6.638 -2.728 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.016 -7.792 -1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.433 -6.158 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.186 -6.669 0.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.663 -7.379 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.074 -8.298 0.371 1.00 0.00 H new ATOM 181 N CYS A 15 0.306 -1.659 -0.715 1.00 0.00 N ATOM 182 CA CYS A 15 1.353 -0.751 -1.167 1.00 0.00 C ATOM 183 C CYS A 15 2.307 -1.456 -2.128 1.00 0.00 C ATOM 184 O CYS A 15 2.763 -2.567 -1.862 1.00 0.00 O ATOM 185 CB CYS A 15 2.132 -0.201 0.029 1.00 0.00 C ATOM 186 SG CYS A 15 3.430 0.997 -0.416 1.00 0.00 S ATOM 0 H CYS A 15 0.290 -1.816 0.293 1.00 0.00 H new ATOM 0 HA CYS A 15 0.878 0.076 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.433 0.276 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.589 -1.033 0.565 1.00 0.00 H new ATOM 0 HG CYS A 15 3.487 1.931 0.487 1.00 0.00 H new ATOM 191 N ASN A 16 2.603 -0.801 -3.246 1.00 0.00 N ATOM 192 CA ASN A 16 3.502 -1.364 -4.247 1.00 0.00 C ATOM 193 C ASN A 16 4.918 -0.825 -4.071 1.00 0.00 C ATOM 194 O ASN A 16 5.712 -0.821 -5.012 1.00 0.00 O ATOM 195 CB ASN A 16 2.994 -1.047 -5.655 1.00 0.00 C ATOM 196 CG ASN A 16 3.383 -2.110 -6.663 1.00 0.00 C ATOM 197 OD1 ASN A 16 3.099 -3.293 -6.475 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.036 -1.693 -7.742 1.00 0.00 N ATOM 0 H ASN A 16 2.233 0.120 -3.482 1.00 0.00 H new ATOM 0 HA ASN A 16 3.525 -2.445 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.908 -0.951 -5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.393 -0.084 -5.974 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.323 -2.363 -8.455 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.251 -0.703 -7.857 1.00 0.00 H new ATOM 205 N GLU A 17 5.227 -0.373 -2.860 1.00 0.00 N ATOM 206 CA GLU A 17 6.548 0.168 -2.562 1.00 0.00 C ATOM 207 C GLU A 17 7.264 -0.687 -1.521 1.00 0.00 C ATOM 208 O GLU A 17 8.467 -0.932 -1.622 1.00 0.00 O ATOM 209 CB GLU A 17 6.432 1.609 -2.061 1.00 0.00 C ATOM 210 CG GLU A 17 5.777 2.550 -3.059 1.00 0.00 C ATOM 211 CD GLU A 17 6.640 2.795 -4.282 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.017 1.810 -4.949 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.937 3.973 -4.570 1.00 0.00 O ATOM 0 H GLU A 17 4.582 -0.371 -2.070 1.00 0.00 H new ATOM 0 HA GLU A 17 7.133 0.156 -3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.857 1.618 -1.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.428 1.983 -1.821 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.820 2.133 -3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.566 3.502 -2.571 1.00 0.00 H new ATOM 220 N CYS A 18 6.517 -1.140 -0.519 1.00 0.00 N ATOM 221 CA CYS A 18 7.078 -1.967 0.541 1.00 0.00 C ATOM 222 C CYS A 18 6.387 -3.326 0.595 1.00 0.00 C ATOM 223 O CYS A 18 7.034 -4.357 0.775 1.00 0.00 O ATOM 224 CB CYS A 18 6.944 -1.261 1.892 1.00 0.00 C ATOM 225 SG CYS A 18 5.256 -0.688 2.268 1.00 0.00 S ATOM 0 H CYS A 18 5.520 -0.947 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 18 8.134 -2.125 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.269 -1.941 2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.619 -0.406 1.911 1.00 0.00 H new ATOM 0 HG CYS A 18 4.749 -0.114 1.218 1.00 0.00 H new ATOM 230 N GLY A 19 5.066 -3.319 0.437 1.00 0.00 N ATOM 231 CA GLY A 19 4.309 -4.556 0.470 1.00 0.00 C ATOM 232 C GLY A 19 3.327 -4.605 1.624 1.00 0.00 C ATOM 233 O GLY A 19 3.018 -5.678 2.142 1.00 0.00 O ATOM 0 H GLY A 19 4.508 -2.479 0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.767 -4.672 -0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.997 -5.398 0.547 1.00 0.00 H new ATOM 237 N LYS A 20 2.837 -3.439 2.030 1.00 0.00 N ATOM 238 CA LYS A 20 1.885 -3.350 3.131 1.00 0.00 C ATOM 239 C LYS A 20 0.454 -3.515 2.628 1.00 0.00 C ATOM 240 O LYS A 20 0.205 -3.505 1.423 1.00 0.00 O ATOM 241 CB LYS A 20 2.031 -2.009 3.853 1.00 0.00 C ATOM 242 CG LYS A 20 1.675 -2.070 5.328 1.00 0.00 C ATOM 243 CD LYS A 20 2.274 -0.903 6.096 1.00 0.00 C ATOM 244 CE LYS A 20 1.676 -0.787 7.490 1.00 0.00 C ATOM 245 NZ LYS A 20 2.142 -1.882 8.385 1.00 0.00 N ATOM 0 H LYS A 20 3.084 -2.542 1.613 1.00 0.00 H new ATOM 0 HA LYS A 20 2.101 -4.157 3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.059 -1.661 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.394 -1.272 3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.591 -2.063 5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.034 -3.008 5.751 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.354 -1.032 6.172 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.101 0.022 5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.947 0.176 7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.588 -0.811 7.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.713 -1.768 9.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.862 -2.800 7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.178 -1.844 8.470 1.00 0.00 H new ATOM 259 N VAL A 21 -0.482 -3.665 3.559 1.00 0.00 N ATOM 260 CA VAL A 21 -1.888 -3.829 3.210 1.00 0.00 C ATOM 261 C VAL A 21 -2.772 -2.900 4.035 1.00 0.00 C ATOM 262 O VAL A 21 -2.381 -2.450 5.113 1.00 0.00 O ATOM 263 CB VAL A 21 -2.353 -5.283 3.421 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.857 -5.397 3.222 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.610 -6.220 2.481 1.00 0.00 C ATOM 0 H VAL A 21 -0.292 -3.676 4.561 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.983 -3.574 2.155 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.124 -5.575 4.446 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.167 -6.431 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.369 -4.755 3.939 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.115 -5.087 2.209 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.950 -7.243 2.643 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.807 -5.931 1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.540 -6.158 2.677 1.00 0.00 H new ATOM 275 N PHE A 22 -3.965 -2.618 3.523 1.00 0.00 N ATOM 276 CA PHE A 22 -4.905 -1.741 4.213 1.00 0.00 C ATOM 277 C PHE A 22 -6.345 -2.115 3.874 1.00 0.00 C ATOM 278 O PHE A 22 -6.595 -2.928 2.984 1.00 0.00 O ATOM 279 CB PHE A 22 -4.642 -0.281 3.838 1.00 0.00 C ATOM 280 CG PHE A 22 -3.237 0.167 4.120 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.248 0.037 3.158 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.905 0.719 5.346 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.954 0.448 3.415 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.612 1.132 5.609 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.636 0.997 4.642 1.00 0.00 C ATOM 0 H PHE A 22 -4.304 -2.983 2.633 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.759 -1.864 5.286 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.853 -0.143 2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.335 0.357 4.386 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.491 -0.390 2.196 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.665 0.828 6.106 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.192 0.340 2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.366 1.560 6.570 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.374 1.320 4.845 1.00 0.00 H new ATOM 295 N THR A 23 -7.290 -1.514 4.591 1.00 0.00 N ATOM 296 CA THR A 23 -8.705 -1.784 4.369 1.00 0.00 C ATOM 297 C THR A 23 -9.354 -0.673 3.552 1.00 0.00 C ATOM 298 O THR A 23 -10.125 -0.938 2.630 1.00 0.00 O ATOM 299 CB THR A 23 -9.463 -1.937 5.701 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.801 -2.894 6.535 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.899 -2.376 5.458 1.00 0.00 C ATOM 0 H THR A 23 -7.101 -0.837 5.330 1.00 0.00 H new ATOM 0 HA THR A 23 -8.766 -2.721 3.816 1.00 0.00 H new ATOM 0 HB THR A 23 -9.475 -0.968 6.200 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.288 -2.984 7.380 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.415 -2.478 6.413 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.409 -1.631 4.847 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.904 -3.335 4.939 1.00 0.00 H new ATOM 309 N GLN A 24 -9.037 0.571 3.896 1.00 0.00 N ATOM 310 CA GLN A 24 -9.591 1.722 3.193 1.00 0.00 C ATOM 311 C GLN A 24 -8.515 2.432 2.377 1.00 0.00 C ATOM 312 O GLN A 24 -7.380 2.583 2.828 1.00 0.00 O ATOM 313 CB GLN A 24 -10.221 2.699 4.187 1.00 0.00 C ATOM 314 CG GLN A 24 -10.974 3.841 3.524 1.00 0.00 C ATOM 315 CD GLN A 24 -12.074 3.357 2.601 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.679 2.309 2.833 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.341 4.119 1.547 1.00 0.00 N ATOM 0 H GLN A 24 -8.400 0.807 4.657 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.361 1.362 2.510 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.905 2.153 4.837 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.438 3.112 4.823 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.406 4.481 4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.272 4.453 2.957 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.815 4.979 1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.072 3.844 0.891 1.00 0.00 H new ATOM 326 N ASN A 25 -8.880 2.864 1.175 1.00 0.00 N ATOM 327 CA ASN A 25 -7.945 3.557 0.296 1.00 0.00 C ATOM 328 C ASN A 25 -7.124 4.581 1.074 1.00 0.00 C ATOM 329 O ASN A 25 -5.894 4.549 1.054 1.00 0.00 O ATOM 330 CB ASN A 25 -8.700 4.250 -0.841 1.00 0.00 C ATOM 331 CG ASN A 25 -7.765 4.874 -1.859 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.821 5.579 -1.501 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.024 4.617 -3.136 1.00 0.00 N ATOM 0 H ASN A 25 -9.816 2.747 0.787 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.265 2.817 -0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.345 3.526 -1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.348 5.022 -0.426 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.429 5.009 -3.866 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.817 4.027 -3.387 1.00 0.00 H new ATOM 340 N SER A 26 -7.814 5.488 1.758 1.00 0.00 N ATOM 341 CA SER A 26 -7.149 6.524 2.540 1.00 0.00 C ATOM 342 C SER A 26 -6.020 5.931 3.378 1.00 0.00 C ATOM 343 O SER A 26 -4.867 6.350 3.272 1.00 0.00 O ATOM 344 CB SER A 26 -8.156 7.231 3.449 1.00 0.00 C ATOM 345 OG SER A 26 -7.713 8.535 3.783 1.00 0.00 O ATOM 0 H SER A 26 -8.833 5.527 1.787 1.00 0.00 H new ATOM 0 HA SER A 26 -6.722 7.250 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.123 7.289 2.950 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.301 6.649 4.359 1.00 0.00 H new ATOM 0 HG SER A 26 -8.375 8.967 4.363 1.00 0.00 H new ATOM 351 N HIS A 27 -6.360 4.953 4.211 1.00 0.00 N ATOM 352 CA HIS A 27 -5.375 4.301 5.067 1.00 0.00 C ATOM 353 C HIS A 27 -4.131 3.920 4.272 1.00 0.00 C ATOM 354 O HIS A 27 -3.020 3.910 4.804 1.00 0.00 O ATOM 355 CB HIS A 27 -5.979 3.056 5.719 1.00 0.00 C ATOM 356 CG HIS A 27 -7.273 3.318 6.425 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.167 2.321 6.754 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.822 4.474 6.868 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.210 2.851 7.367 1.00 0.00 C ATOM 360 NE2 HIS A 27 -9.025 4.156 7.449 1.00 0.00 N ATOM 0 H HIS A 27 -7.310 4.594 4.312 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.085 5.006 5.846 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.139 2.297 4.954 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.263 2.645 6.431 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.394 5.462 6.781 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.068 2.310 7.738 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.671 4.820 7.875 1.00 0.00 H new ATOM 368 N LEU A 28 -4.323 3.607 2.995 1.00 0.00 N ATOM 369 CA LEU A 28 -3.216 3.224 2.126 1.00 0.00 C ATOM 370 C LEU A 28 -2.516 4.456 1.562 1.00 0.00 C ATOM 371 O LEU A 28 -1.341 4.696 1.839 1.00 0.00 O ATOM 372 CB LEU A 28 -3.721 2.342 0.982 1.00 0.00 C ATOM 373 CG LEU A 28 -2.847 2.303 -0.272 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.470 1.747 0.055 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.514 1.476 -1.361 1.00 0.00 C ATOM 0 H LEU A 28 -5.235 3.611 2.539 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.497 2.660 2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.830 1.324 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.715 2.686 0.697 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.727 3.322 -0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.862 1.727 -0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.990 2.380 0.801 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.570 0.735 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.878 1.459 -2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.665 0.458 -1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.477 1.918 -1.615 1.00 0.00 H new ATOM 387 N ALA A 29 -3.246 5.235 0.770 1.00 0.00 N ATOM 388 CA ALA A 29 -2.697 6.445 0.171 1.00 0.00 C ATOM 389 C ALA A 29 -1.891 7.244 1.189 1.00 0.00 C ATOM 390 O ALA A 29 -0.766 7.664 0.913 1.00 0.00 O ATOM 391 CB ALA A 29 -3.813 7.300 -0.410 1.00 0.00 C ATOM 0 H ALA A 29 -4.219 5.049 0.528 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.025 6.149 -0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.388 8.200 -0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.344 6.734 -1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.508 7.579 0.382 1.00 0.00 H new ATOM 397 N ARG A 30 -2.472 7.452 2.365 1.00 0.00 N ATOM 398 CA ARG A 30 -1.808 8.204 3.424 1.00 0.00 C ATOM 399 C ARG A 30 -0.468 7.568 3.783 1.00 0.00 C ATOM 400 O ARG A 30 0.513 8.266 4.041 1.00 0.00 O ATOM 401 CB ARG A 30 -2.700 8.275 4.664 1.00 0.00 C ATOM 402 CG ARG A 30 -2.669 7.013 5.510 1.00 0.00 C ATOM 403 CD ARG A 30 -3.543 7.150 6.748 1.00 0.00 C ATOM 404 NE ARG A 30 -2.828 7.779 7.855 1.00 0.00 N ATOM 405 CZ ARG A 30 -1.909 7.156 8.585 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.594 5.895 8.324 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.302 7.796 9.576 1.00 0.00 N ATOM 0 H ARG A 30 -3.402 7.111 2.610 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.625 9.215 3.059 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.389 9.121 5.277 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.726 8.468 4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.010 6.166 4.915 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.643 6.800 5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.426 7.740 6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.893 6.165 7.056 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.046 8.750 8.080 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.057 5.401 7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.888 5.419 8.886 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.541 8.767 9.778 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.597 7.317 10.136 1.00 0.00 H new ATOM 421 N HIS A 31 -0.435 6.239 3.799 1.00 0.00 N ATOM 422 CA HIS A 31 0.785 5.509 4.126 1.00 0.00 C ATOM 423 C HIS A 31 1.860 5.746 3.071 1.00 0.00 C ATOM 424 O HIS A 31 3.017 6.012 3.398 1.00 0.00 O ATOM 425 CB HIS A 31 0.492 4.013 4.247 1.00 0.00 C ATOM 426 CG HIS A 31 1.689 3.147 4.000 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.661 2.918 4.951 1.00 0.00 N ATOM 428 CD2 HIS A 31 2.066 2.450 2.903 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.586 2.120 4.449 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.248 1.821 3.207 1.00 0.00 N ATOM 0 H HIS A 31 -1.238 5.646 3.590 1.00 0.00 H new ATOM 0 HA HIS A 31 1.154 5.878 5.083 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.104 3.807 5.244 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.292 3.746 3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.536 2.398 1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.468 1.771 4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.779 1.220 2.576 1.00 0.00 H new ATOM 438 N ARG A 32 1.471 5.646 1.804 1.00 0.00 N ATOM 439 CA ARG A 32 2.402 5.847 0.700 1.00 0.00 C ATOM 440 C ARG A 32 3.221 7.118 0.905 1.00 0.00 C ATOM 441 O ARG A 32 4.290 7.282 0.318 1.00 0.00 O ATOM 442 CB ARG A 32 1.645 5.923 -0.627 1.00 0.00 C ATOM 443 CG ARG A 32 1.158 4.574 -1.128 1.00 0.00 C ATOM 444 CD ARG A 32 0.105 4.730 -2.214 1.00 0.00 C ATOM 445 NE ARG A 32 0.703 4.902 -3.536 1.00 0.00 N ATOM 446 CZ ARG A 32 1.283 3.918 -4.213 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.344 2.698 -3.696 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.805 4.152 -5.410 1.00 0.00 N ATOM 0 H ARG A 32 0.517 5.427 1.517 1.00 0.00 H new ATOM 0 HA ARG A 32 3.083 4.997 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.789 6.588 -0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.294 6.368 -1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.001 4.003 -1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.743 4.004 -0.297 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.542 3.853 -2.220 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.526 5.590 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 32 0.673 5.828 -3.962 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.945 2.514 -2.776 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.790 1.944 -4.219 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.761 5.089 -5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.250 3.395 -5.929 1.00 0.00 H new ATOM 462 N GLY A 33 2.711 8.017 1.742 1.00 0.00 N ATOM 463 CA GLY A 33 3.407 9.262 2.008 1.00 0.00 C ATOM 464 C GLY A 33 4.800 9.040 2.562 1.00 0.00 C ATOM 465 O GLY A 33 5.726 9.791 2.252 1.00 0.00 O ATOM 0 H GLY A 33 1.828 7.905 2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.474 9.841 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.828 9.854 2.716 1.00 0.00 H new ATOM 469 N ILE A 34 4.950 8.008 3.386 1.00 0.00 N ATOM 470 CA ILE A 34 6.241 7.690 3.985 1.00 0.00 C ATOM 471 C ILE A 34 7.285 7.391 2.914 1.00 0.00 C ATOM 472 O ILE A 34 8.484 7.565 3.135 1.00 0.00 O ATOM 473 CB ILE A 34 6.138 6.484 4.937 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.044 5.183 4.138 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.935 6.636 5.856 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.922 3.949 5.006 1.00 0.00 C ATOM 0 H ILE A 34 4.194 7.378 3.654 1.00 0.00 H new ATOM 0 HA ILE A 34 6.549 8.567 4.555 1.00 0.00 H new ATOM 0 HB ILE A 34 7.037 6.447 5.552 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.182 5.236 3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.928 5.088 3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.876 5.776 6.523 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.041 7.546 6.446 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.026 6.695 5.258 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.860 3.064 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.796 3.872 5.653 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.023 4.022 5.617 1.00 0.00 H new ATOM 488 N HIS A 35 6.821 6.941 1.753 1.00 0.00 N ATOM 489 CA HIS A 35 7.715 6.619 0.646 1.00 0.00 C ATOM 490 C HIS A 35 7.930 7.835 -0.250 1.00 0.00 C ATOM 491 O HIS A 35 9.002 8.011 -0.830 1.00 0.00 O ATOM 492 CB HIS A 35 7.148 5.461 -0.176 1.00 0.00 C ATOM 493 CG HIS A 35 6.895 4.223 0.629 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.898 3.518 1.260 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.744 3.567 0.906 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.376 2.480 1.888 1.00 0.00 C ATOM 497 NE2 HIS A 35 6.070 2.487 1.690 1.00 0.00 N ATOM 0 H HIS A 35 5.832 6.791 1.554 1.00 0.00 H new ATOM 0 HA HIS A 35 8.677 6.322 1.064 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.215 5.779 -0.641 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.842 5.225 -0.983 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.754 3.841 0.573 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.924 1.750 2.465 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.411 1.802 2.059 1.00 0.00 H new