USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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 174:sc= -0.496 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.292 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.19 K(o=-3.6,f=-7.9!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.17 X(o=-3.6,f=-3.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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= -1.14 K(o=-1.1,f=-5.8!) USER MOD Single : A 25 ASN : amide:sc= -0.621 K(o=-0.62,f=-2.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00591 USER MOD Single : A 27 HIS : no HD1:sc= -1.6 X(o=-1.6,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.934 -3.054 -1.306 1.00 0.00 N ATOM 160 CA LYS A 14 -1.618 -3.452 -0.820 1.00 0.00 C ATOM 161 C LYS A 14 -0.526 -2.582 -1.434 1.00 0.00 C ATOM 162 O LYS A 14 -0.375 -2.526 -2.654 1.00 0.00 O ATOM 163 CB LYS A 14 -1.355 -4.924 -1.145 1.00 0.00 C ATOM 164 CG LYS A 14 0.116 -5.301 -1.111 1.00 0.00 C ATOM 165 CD LYS A 14 0.306 -6.808 -1.138 1.00 0.00 C ATOM 166 CE LYS A 14 1.779 -7.185 -1.110 1.00 0.00 C ATOM 167 NZ LYS A 14 1.973 -8.653 -0.948 1.00 0.00 N ATOM 0 HA LYS A 14 -1.601 -3.317 0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.898 -5.547 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.756 -5.146 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.627 -4.854 -1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.577 -4.891 -0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.201 -7.255 -0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.159 -7.218 -2.035 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.256 -6.855 -2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.273 -6.661 -0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.990 -8.869 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.540 -8.964 -0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.524 -9.152 -1.742 1.00 0.00 H new ATOM 181 N CYS A 15 0.235 -1.905 -0.580 1.00 0.00 N ATOM 182 CA CYS A 15 1.314 -1.038 -1.037 1.00 0.00 C ATOM 183 C CYS A 15 2.376 -1.840 -1.783 1.00 0.00 C ATOM 184 O CYS A 15 2.964 -2.772 -1.236 1.00 0.00 O ATOM 185 CB CYS A 15 1.949 -0.310 0.149 1.00 0.00 C ATOM 186 SG CYS A 15 3.244 0.883 -0.318 1.00 0.00 S ATOM 0 H CYS A 15 0.124 -1.941 0.433 1.00 0.00 H new ATOM 0 HA CYS A 15 0.891 -0.303 -1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.168 0.215 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.377 -1.048 0.828 1.00 0.00 H new ATOM 0 HG CYS A 15 3.624 1.545 0.734 1.00 0.00 H new ATOM 191 N ASN A 16 2.617 -1.470 -3.037 1.00 0.00 N ATOM 192 CA ASN A 16 3.608 -2.155 -3.859 1.00 0.00 C ATOM 193 C ASN A 16 5.012 -1.633 -3.567 1.00 0.00 C ATOM 194 O ASN A 16 6.000 -2.338 -3.766 1.00 0.00 O ATOM 195 CB ASN A 16 3.283 -1.974 -5.343 1.00 0.00 C ATOM 196 CG ASN A 16 2.168 -2.891 -5.807 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.419 -3.985 -6.312 1.00 0.00 O ATOM 198 ND2 ASN A 16 0.928 -2.446 -5.639 1.00 0.00 N ATOM 0 H ASN A 16 2.140 -0.700 -3.506 1.00 0.00 H new ATOM 0 HA ASN A 16 3.576 -3.217 -3.614 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.997 -0.938 -5.526 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.178 -2.167 -5.934 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.137 -3.018 -5.933 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.767 -1.532 -5.216 1.00 0.00 H new ATOM 205 N GLU A 17 5.089 -0.393 -3.093 1.00 0.00 N ATOM 206 CA GLU A 17 6.372 0.222 -2.774 1.00 0.00 C ATOM 207 C GLU A 17 7.113 -0.583 -1.710 1.00 0.00 C ATOM 208 O GLU A 17 8.308 -0.849 -1.837 1.00 0.00 O ATOM 209 CB GLU A 17 6.166 1.659 -2.290 1.00 0.00 C ATOM 210 CG GLU A 17 6.187 2.687 -3.408 1.00 0.00 C ATOM 211 CD GLU A 17 5.390 3.933 -3.071 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.276 3.793 -2.525 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.880 5.046 -3.353 1.00 0.00 O ATOM 0 H GLU A 17 4.280 0.204 -2.922 1.00 0.00 H new ATOM 0 HA GLU A 17 6.976 0.234 -3.681 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.212 1.724 -1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.944 1.905 -1.567 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.219 2.967 -3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.786 2.238 -4.317 1.00 0.00 H new ATOM 220 N CYS A 18 6.393 -0.969 -0.662 1.00 0.00 N ATOM 221 CA CYS A 18 6.980 -1.743 0.426 1.00 0.00 C ATOM 222 C CYS A 18 6.358 -3.135 0.500 1.00 0.00 C ATOM 223 O CYS A 18 7.064 -4.137 0.604 1.00 0.00 O ATOM 224 CB CYS A 18 6.790 -1.016 1.758 1.00 0.00 C ATOM 225 SG CYS A 18 5.048 -0.801 2.246 1.00 0.00 S ATOM 0 H CYS A 18 5.402 -0.759 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 18 8.046 -1.850 0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.309 -1.570 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.262 -0.036 1.695 1.00 0.00 H new ATOM 0 HG CYS A 18 4.400 -0.203 1.291 1.00 0.00 H new ATOM 230 N GLY A 19 5.031 -3.187 0.446 1.00 0.00 N ATOM 231 CA GLY A 19 4.335 -4.460 0.508 1.00 0.00 C ATOM 232 C GLY A 19 3.324 -4.513 1.636 1.00 0.00 C ATOM 233 O GLY A 19 2.914 -5.593 2.061 1.00 0.00 O ATOM 0 H GLY A 19 4.425 -2.371 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.827 -4.640 -0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.062 -5.262 0.637 1.00 0.00 H new ATOM 237 N LYS A 20 2.921 -3.345 2.123 1.00 0.00 N ATOM 238 CA LYS A 20 1.952 -3.261 3.209 1.00 0.00 C ATOM 239 C LYS A 20 0.535 -3.485 2.692 1.00 0.00 C ATOM 240 O LYS A 20 0.303 -3.524 1.483 1.00 0.00 O ATOM 241 CB LYS A 20 2.045 -1.898 3.899 1.00 0.00 C ATOM 242 CG LYS A 20 1.654 -1.932 5.367 1.00 0.00 C ATOM 243 CD LYS A 20 2.363 -0.845 6.157 1.00 0.00 C ATOM 244 CE LYS A 20 1.793 -0.715 7.561 1.00 0.00 C ATOM 245 NZ LYS A 20 2.422 -1.680 8.506 1.00 0.00 N ATOM 0 H LYS A 20 3.251 -2.442 1.782 1.00 0.00 H new ATOM 0 HA LYS A 20 2.184 -4.044 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.065 -1.525 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.401 -1.191 3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.575 -1.806 5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.899 -2.907 5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.428 -1.071 6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.267 0.107 5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.948 0.301 7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.716 -0.883 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.007 -1.560 9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.253 -2.651 8.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.446 -1.503 8.552 1.00 0.00 H new ATOM 259 N VAL A 21 -0.411 -3.631 3.614 1.00 0.00 N ATOM 260 CA VAL A 21 -1.806 -3.849 3.251 1.00 0.00 C ATOM 261 C VAL A 21 -2.733 -2.958 4.071 1.00 0.00 C ATOM 262 O VAL A 21 -2.393 -2.543 5.179 1.00 0.00 O ATOM 263 CB VAL A 21 -2.216 -5.320 3.452 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.699 -5.505 3.170 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.378 -6.232 2.568 1.00 0.00 C ATOM 0 H VAL A 21 -0.236 -3.602 4.619 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.901 -3.594 2.195 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.033 -5.591 4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.970 -6.551 3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.279 -4.881 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.912 -5.216 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.681 -7.268 2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.527 -5.963 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.325 -6.120 2.825 1.00 0.00 H new ATOM 275 N PHE A 22 -3.906 -2.668 3.519 1.00 0.00 N ATOM 276 CA PHE A 22 -4.883 -1.825 4.198 1.00 0.00 C ATOM 277 C PHE A 22 -6.306 -2.236 3.829 1.00 0.00 C ATOM 278 O PHE A 22 -6.516 -3.209 3.105 1.00 0.00 O ATOM 279 CB PHE A 22 -4.656 -0.355 3.842 1.00 0.00 C ATOM 280 CG PHE A 22 -3.292 0.149 4.216 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.061 0.698 5.467 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.240 0.074 3.317 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.806 1.162 5.815 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.983 0.536 3.660 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.766 1.082 4.910 1.00 0.00 C ATOM 0 H PHE A 22 -4.203 -3.004 2.603 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.753 -1.955 5.272 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.802 -0.222 2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.409 0.252 4.344 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.871 0.764 6.179 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.404 -0.350 2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.639 1.587 6.794 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.171 0.470 2.951 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.215 1.446 5.179 1.00 0.00 H new ATOM 295 N THR A 23 -7.282 -1.486 4.333 1.00 0.00 N ATOM 296 CA THR A 23 -8.684 -1.771 4.059 1.00 0.00 C ATOM 297 C THR A 23 -9.351 -0.608 3.334 1.00 0.00 C ATOM 298 O THR A 23 -10.117 -0.809 2.393 1.00 0.00 O ATOM 299 CB THR A 23 -9.461 -2.066 5.356 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.817 -3.116 6.086 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.897 -2.463 5.048 1.00 0.00 C ATOM 0 H THR A 23 -7.126 -0.676 4.933 1.00 0.00 H new ATOM 0 HA THR A 23 -8.708 -2.654 3.421 1.00 0.00 H new ATOM 0 HB THR A 23 -9.473 -1.159 5.960 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.317 -3.296 6.910 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.426 -2.666 5.979 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.394 -1.650 4.519 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.902 -3.358 4.425 1.00 0.00 H new ATOM 309 N GLN A 24 -9.052 0.609 3.778 1.00 0.00 N ATOM 310 CA GLN A 24 -9.624 1.805 3.170 1.00 0.00 C ATOM 311 C GLN A 24 -8.565 2.578 2.390 1.00 0.00 C ATOM 312 O GLN A 24 -7.460 2.803 2.881 1.00 0.00 O ATOM 313 CB GLN A 24 -10.241 2.703 4.243 1.00 0.00 C ATOM 314 CG GLN A 24 -10.978 3.907 3.679 1.00 0.00 C ATOM 315 CD GLN A 24 -12.270 3.526 2.983 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.411 2.412 2.477 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.222 4.452 2.953 1.00 0.00 N ATOM 0 H GLN A 24 -8.418 0.793 4.555 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.404 1.492 2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.933 2.113 4.845 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.453 3.050 4.911 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.197 4.605 4.487 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.330 4.428 2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.062 5.362 3.385 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.113 4.253 2.498 1.00 0.00 H new ATOM 326 N ASN A 25 -8.912 2.982 1.173 1.00 0.00 N ATOM 327 CA ASN A 25 -7.991 3.729 0.324 1.00 0.00 C ATOM 328 C ASN A 25 -7.167 4.712 1.150 1.00 0.00 C ATOM 329 O ASN A 25 -5.941 4.616 1.208 1.00 0.00 O ATOM 330 CB ASN A 25 -8.761 4.480 -0.764 1.00 0.00 C ATOM 331 CG ASN A 25 -7.959 5.621 -1.358 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.845 6.692 -0.760 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.397 5.397 -2.540 1.00 0.00 N ATOM 0 H ASN A 25 -9.824 2.805 0.752 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.312 3.018 -0.147 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.038 3.784 -1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.688 4.871 -0.345 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.844 6.128 -2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.518 4.494 -2.999 1.00 0.00 H new ATOM 340 N SER A 26 -7.849 5.658 1.788 1.00 0.00 N ATOM 341 CA SER A 26 -7.180 6.662 2.608 1.00 0.00 C ATOM 342 C SER A 26 -6.103 6.022 3.478 1.00 0.00 C ATOM 343 O SER A 26 -4.927 6.380 3.394 1.00 0.00 O ATOM 344 CB SER A 26 -8.197 7.390 3.489 1.00 0.00 C ATOM 345 OG SER A 26 -9.306 7.834 2.727 1.00 0.00 O ATOM 0 H SER A 26 -8.864 5.750 1.753 1.00 0.00 H new ATOM 0 HA SER A 26 -6.704 7.382 1.942 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.539 6.724 4.281 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.720 8.242 3.973 1.00 0.00 H new ATOM 0 HG SER A 26 -9.942 8.295 3.313 1.00 0.00 H new ATOM 351 N HIS A 27 -6.512 5.073 4.314 1.00 0.00 N ATOM 352 CA HIS A 27 -5.582 4.381 5.200 1.00 0.00 C ATOM 353 C HIS A 27 -4.302 4.007 4.459 1.00 0.00 C ATOM 354 O HIS A 27 -3.216 3.999 5.040 1.00 0.00 O ATOM 355 CB HIS A 27 -6.235 3.126 5.780 1.00 0.00 C ATOM 356 CG HIS A 27 -7.492 3.404 6.545 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.331 2.409 7.001 1.00 0.00 N ATOM 358 CD2 HIS A 27 -8.052 4.573 6.934 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.353 2.955 7.637 1.00 0.00 C ATOM 360 NE2 HIS A 27 -9.207 4.267 7.611 1.00 0.00 N ATOM 0 H HIS A 27 -7.481 4.765 4.397 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.324 5.057 6.015 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.459 2.435 4.968 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.523 2.626 6.437 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.663 5.563 6.747 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.169 2.419 8.099 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.848 4.943 8.026 1.00 0.00 H new ATOM 368 N LEU A 28 -4.437 3.698 3.174 1.00 0.00 N ATOM 369 CA LEU A 28 -3.291 3.322 2.354 1.00 0.00 C ATOM 370 C LEU A 28 -2.570 4.559 1.826 1.00 0.00 C ATOM 371 O LEU A 28 -1.381 4.752 2.078 1.00 0.00 O ATOM 372 CB LEU A 28 -3.741 2.443 1.186 1.00 0.00 C ATOM 373 CG LEU A 28 -2.852 2.472 -0.058 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.430 2.063 0.293 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.419 1.564 -1.140 1.00 0.00 C ATOM 0 H LEU A 28 -5.328 3.700 2.678 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.598 2.759 2.979 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.807 1.413 1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.747 2.746 0.896 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.830 3.492 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.812 2.089 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.025 2.753 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.432 1.053 0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.774 1.597 -2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.471 0.541 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.419 1.902 -1.412 1.00 0.00 H new ATOM 387 N ALA A 29 -3.299 5.394 1.093 1.00 0.00 N ATOM 388 CA ALA A 29 -2.730 6.614 0.533 1.00 0.00 C ATOM 389 C ALA A 29 -1.863 7.337 1.559 1.00 0.00 C ATOM 390 O ALA A 29 -0.708 7.663 1.288 1.00 0.00 O ATOM 391 CB ALA A 29 -3.837 7.532 0.035 1.00 0.00 C ATOM 0 H ALA A 29 -4.284 5.248 0.873 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.096 6.337 -0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.398 8.439 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.414 7.021 -0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.493 7.794 0.865 1.00 0.00 H new ATOM 397 N ARG A 30 -2.429 7.584 2.736 1.00 0.00 N ATOM 398 CA ARG A 30 -1.707 8.270 3.801 1.00 0.00 C ATOM 399 C ARG A 30 -0.378 7.579 4.089 1.00 0.00 C ATOM 400 O ARG A 30 0.635 8.235 4.331 1.00 0.00 O ATOM 401 CB ARG A 30 -2.556 8.317 5.073 1.00 0.00 C ATOM 402 CG ARG A 30 -2.865 6.945 5.650 1.00 0.00 C ATOM 403 CD ARG A 30 -3.835 7.037 6.818 1.00 0.00 C ATOM 404 NE ARG A 30 -5.145 7.533 6.403 1.00 0.00 N ATOM 405 CZ ARG A 30 -6.084 7.928 7.255 1.00 0.00 C ATOM 406 NH1 ARG A 30 -5.859 7.886 8.561 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.252 8.366 6.801 1.00 0.00 N ATOM 0 H ARG A 30 -3.384 7.320 2.976 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.503 9.288 3.470 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.035 8.909 5.825 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.493 8.830 4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.289 6.309 4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.940 6.471 5.980 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.948 6.054 7.274 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.422 7.697 7.581 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.349 7.578 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.963 7.550 8.914 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.582 8.190 9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.429 8.399 5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.973 8.669 7.456 1.00 0.00 H new ATOM 421 N HIS A 31 -0.389 6.250 4.063 1.00 0.00 N ATOM 422 CA HIS A 31 0.816 5.470 4.321 1.00 0.00 C ATOM 423 C HIS A 31 1.848 5.682 3.218 1.00 0.00 C ATOM 424 O HIS A 31 3.013 5.968 3.491 1.00 0.00 O ATOM 425 CB HIS A 31 0.472 3.984 4.435 1.00 0.00 C ATOM 426 CG HIS A 31 1.626 3.078 4.134 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.727 2.962 4.956 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.845 2.239 3.094 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.574 2.093 4.434 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.062 1.640 3.304 1.00 0.00 N ATOM 0 H HIS A 31 -1.219 5.691 3.866 1.00 0.00 H new ATOM 0 HA HIS A 31 1.244 5.810 5.264 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.113 3.779 5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.347 3.755 3.752 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.185 2.072 2.256 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.523 1.802 4.859 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.500 0.956 2.687 1.00 0.00 H new ATOM 438 N ARG A 32 1.411 5.539 1.970 1.00 0.00 N ATOM 439 CA ARG A 32 2.297 5.713 0.826 1.00 0.00 C ATOM 440 C ARG A 32 3.068 7.026 0.930 1.00 0.00 C ATOM 441 O ARG A 32 4.098 7.206 0.283 1.00 0.00 O ATOM 442 CB ARG A 32 1.495 5.682 -0.476 1.00 0.00 C ATOM 443 CG ARG A 32 0.855 4.334 -0.765 1.00 0.00 C ATOM 444 CD ARG A 32 0.296 4.274 -2.178 1.00 0.00 C ATOM 445 NE ARG A 32 -1.092 4.722 -2.237 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.751 4.928 -3.372 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.149 4.727 -4.537 1.00 0.00 N ATOM 448 NH2 ARG A 32 -3.013 5.335 -3.344 1.00 0.00 N ATOM 0 H ARG A 32 0.449 5.303 1.726 1.00 0.00 H new ATOM 0 HA ARG A 32 3.013 4.891 0.824 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.716 6.443 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.152 5.948 -1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.593 3.543 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.055 4.149 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.905 4.894 -2.835 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.363 3.252 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.583 4.886 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.179 4.414 -4.562 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.657 4.886 -5.407 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.479 5.490 -2.450 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.517 5.493 -4.216 1.00 0.00 H new ATOM 462 N GLY A 33 2.560 7.942 1.750 1.00 0.00 N ATOM 463 CA GLY A 33 3.212 9.226 1.923 1.00 0.00 C ATOM 464 C GLY A 33 4.641 9.090 2.411 1.00 0.00 C ATOM 465 O GLY A 33 5.460 9.988 2.213 1.00 0.00 O ATOM 0 H GLY A 33 1.708 7.817 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.205 9.764 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.644 9.825 2.634 1.00 0.00 H new ATOM 469 N ILE A 34 4.941 7.965 3.051 1.00 0.00 N ATOM 470 CA ILE A 34 6.280 7.715 3.569 1.00 0.00 C ATOM 471 C ILE A 34 7.271 7.469 2.436 1.00 0.00 C ATOM 472 O ILE A 34 8.456 7.778 2.556 1.00 0.00 O ATOM 473 CB ILE A 34 6.298 6.506 4.523 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.128 5.205 3.736 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.205 6.643 5.573 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.296 3.961 4.581 1.00 0.00 C ATOM 0 H ILE A 34 4.275 7.212 3.223 1.00 0.00 H new ATOM 0 HA ILE A 34 6.576 8.607 4.121 1.00 0.00 H new ATOM 0 HB ILE A 34 7.262 6.478 5.032 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.139 5.193 3.279 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.855 5.184 2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.231 5.781 6.240 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.367 7.553 6.150 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.233 6.693 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.162 3.077 3.958 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.295 3.950 5.017 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.552 3.959 5.378 1.00 0.00 H new ATOM 488 N HIS A 35 6.776 6.912 1.335 1.00 0.00 N ATOM 489 CA HIS A 35 7.617 6.627 0.179 1.00 0.00 C ATOM 490 C HIS A 35 7.670 7.826 -0.764 1.00 0.00 C ATOM 491 O HIS A 35 8.660 8.034 -1.466 1.00 0.00 O ATOM 492 CB HIS A 35 7.095 5.399 -0.568 1.00 0.00 C ATOM 493 CG HIS A 35 6.828 4.225 0.322 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.827 3.530 0.971 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.667 3.625 0.672 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.292 2.552 1.680 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.982 2.588 1.516 1.00 0.00 N ATOM 0 H HIS A 35 5.797 6.649 1.220 1.00 0.00 H new ATOM 0 HA HIS A 35 8.626 6.424 0.537 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.176 5.665 -1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.821 5.111 -1.328 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.677 3.909 0.348 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.834 1.844 2.290 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.313 1.950 1.946 1.00 0.00 H new