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 149:sc= -0.801 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.346 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.32 K(o=-6.2,f=-7.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.69 X(o=-6.2,f=-6.3!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= -0.0921 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -1.86! C(o=-1.9!,f=-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= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.245 F(o=-1.5,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.019 -3.050 -1.373 1.00 0.00 N ATOM 160 CA LYS A 14 -1.674 -3.430 -0.956 1.00 0.00 C ATOM 161 C LYS A 14 -0.628 -2.533 -1.608 1.00 0.00 C ATOM 162 O LYS A 14 -0.580 -2.406 -2.832 1.00 0.00 O ATOM 163 CB LYS A 14 -1.401 -4.893 -1.313 1.00 0.00 C ATOM 164 CG LYS A 14 0.075 -5.248 -1.337 1.00 0.00 C ATOM 165 CD LYS A 14 0.287 -6.752 -1.352 1.00 0.00 C ATOM 166 CE LYS A 14 1.701 -7.120 -0.929 1.00 0.00 C ATOM 167 NZ LYS A 14 1.800 -8.544 -0.504 1.00 0.00 N ATOM 0 HA LYS A 14 -1.608 -3.308 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.909 -5.535 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.833 -5.106 -2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.542 -4.805 -2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.567 -4.819 -0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.430 -7.228 -0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.094 -7.138 -2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.386 -6.940 -1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.015 -6.474 -0.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.779 -8.755 -0.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.165 -8.710 0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.525 -9.162 -1.294 1.00 0.00 H new ATOM 181 N CYS A 15 0.210 -1.913 -0.784 1.00 0.00 N ATOM 182 CA CYS A 15 1.257 -1.028 -1.281 1.00 0.00 C ATOM 183 C CYS A 15 2.295 -1.809 -2.081 1.00 0.00 C ATOM 184 O CYS A 15 2.606 -2.956 -1.762 1.00 0.00 O ATOM 185 CB CYS A 15 1.935 -0.302 -0.117 1.00 0.00 C ATOM 186 SG CYS A 15 3.221 0.883 -0.627 1.00 0.00 S ATOM 0 H CYS A 15 0.184 -2.007 0.231 1.00 0.00 H new ATOM 0 HA CYS A 15 0.794 -0.293 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.176 0.228 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.381 -1.042 0.548 1.00 0.00 H new ATOM 0 HG CYS A 15 3.273 1.861 0.227 1.00 0.00 H new ATOM 191 N ASN A 16 2.829 -1.179 -3.123 1.00 0.00 N ATOM 192 CA ASN A 16 3.832 -1.814 -3.969 1.00 0.00 C ATOM 193 C ASN A 16 5.237 -1.368 -3.576 1.00 0.00 C ATOM 194 O ASN A 16 6.214 -2.075 -3.822 1.00 0.00 O ATOM 195 CB ASN A 16 3.572 -1.483 -5.440 1.00 0.00 C ATOM 196 CG ASN A 16 2.298 -2.121 -5.960 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.317 -3.235 -6.483 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.182 -1.414 -5.818 1.00 0.00 N ATOM 0 H ASN A 16 2.583 -0.229 -3.401 1.00 0.00 H new ATOM 0 HA ASN A 16 3.760 -2.892 -3.828 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.509 -0.402 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.416 -1.822 -6.041 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.294 -1.791 -6.149 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.213 -0.494 -5.378 1.00 0.00 H new ATOM 205 N GLU A 17 5.329 -0.192 -2.965 1.00 0.00 N ATOM 206 CA GLU A 17 6.615 0.348 -2.538 1.00 0.00 C ATOM 207 C GLU A 17 7.287 -0.580 -1.531 1.00 0.00 C ATOM 208 O GLU A 17 8.450 -0.951 -1.692 1.00 0.00 O ATOM 209 CB GLU A 17 6.431 1.738 -1.924 1.00 0.00 C ATOM 210 CG GLU A 17 6.016 2.798 -2.931 1.00 0.00 C ATOM 211 CD GLU A 17 4.518 2.822 -3.168 1.00 0.00 C ATOM 212 OE1 GLU A 17 3.812 3.542 -2.432 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.053 2.120 -4.091 1.00 0.00 O ATOM 0 H GLU A 17 4.529 0.405 -2.754 1.00 0.00 H new ATOM 0 HA GLU A 17 7.256 0.428 -3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.679 1.682 -1.137 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.364 2.044 -1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.340 3.777 -2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.527 2.616 -3.876 1.00 0.00 H new ATOM 220 N CYS A 18 6.547 -0.951 -0.491 1.00 0.00 N ATOM 221 CA CYS A 18 7.071 -1.835 0.543 1.00 0.00 C ATOM 222 C CYS A 18 6.349 -3.179 0.527 1.00 0.00 C ATOM 223 O CYS A 18 6.980 -4.235 0.569 1.00 0.00 O ATOM 224 CB CYS A 18 6.926 -1.184 1.920 1.00 0.00 C ATOM 225 SG CYS A 18 5.227 -0.663 2.322 1.00 0.00 S ATOM 0 H CYS A 18 5.583 -0.653 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 18 8.128 -2.007 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.268 -1.886 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.582 -0.315 1.970 1.00 0.00 H new ATOM 0 HG CYS A 18 4.686 -0.107 1.279 1.00 0.00 H new ATOM 230 N GLY A 19 5.022 -3.132 0.463 1.00 0.00 N ATOM 231 CA GLY A 19 4.236 -4.352 0.442 1.00 0.00 C ATOM 232 C GLY A 19 3.240 -4.420 1.582 1.00 0.00 C ATOM 233 O GLY A 19 2.880 -5.506 2.039 1.00 0.00 O ATOM 0 H GLY A 19 4.477 -2.271 0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.703 -4.421 -0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.904 -5.212 0.496 1.00 0.00 H new ATOM 237 N LYS A 20 2.793 -3.258 2.046 1.00 0.00 N ATOM 238 CA LYS A 20 1.833 -3.189 3.141 1.00 0.00 C ATOM 239 C LYS A 20 0.411 -3.405 2.633 1.00 0.00 C ATOM 240 O LYS A 20 0.158 -3.357 1.429 1.00 0.00 O ATOM 241 CB LYS A 20 1.933 -1.836 3.850 1.00 0.00 C ATOM 242 CG LYS A 20 1.574 -1.894 5.325 1.00 0.00 C ATOM 243 CD LYS A 20 2.246 -0.778 6.107 1.00 0.00 C ATOM 244 CE LYS A 20 1.546 -0.527 7.433 1.00 0.00 C ATOM 245 NZ LYS A 20 1.842 -1.595 8.428 1.00 0.00 N ATOM 0 H LYS A 20 3.081 -2.350 1.680 1.00 0.00 H new ATOM 0 HA LYS A 20 2.071 -3.982 3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.949 -1.455 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.274 -1.125 3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.493 -1.820 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.873 -2.858 5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.289 -1.037 6.288 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.243 0.136 5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.859 0.438 7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.470 -0.470 7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.346 -1.387 9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.520 -2.512 8.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.867 -1.632 8.603 1.00 0.00 H new ATOM 259 N VAL A 21 -0.514 -3.641 3.558 1.00 0.00 N ATOM 260 CA VAL A 21 -1.911 -3.861 3.203 1.00 0.00 C ATOM 261 C VAL A 21 -2.836 -2.990 4.046 1.00 0.00 C ATOM 262 O VAL A 21 -2.510 -2.635 5.179 1.00 0.00 O ATOM 263 CB VAL A 21 -2.309 -5.338 3.383 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.780 -5.538 3.052 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.434 -6.235 2.521 1.00 0.00 C ATOM 0 H VAL A 21 -0.321 -3.685 4.559 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.018 -3.589 2.153 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.155 -5.613 4.426 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.043 -6.587 3.185 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.389 -4.924 3.716 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.963 -5.246 2.018 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.729 -7.275 2.661 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.554 -5.962 1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.390 -6.112 2.811 1.00 0.00 H new ATOM 275 N PHE A 22 -3.991 -2.649 3.485 1.00 0.00 N ATOM 276 CA PHE A 22 -4.965 -1.819 4.185 1.00 0.00 C ATOM 277 C PHE A 22 -6.385 -2.157 3.743 1.00 0.00 C ATOM 278 O PHE A 22 -6.590 -2.862 2.754 1.00 0.00 O ATOM 279 CB PHE A 22 -4.679 -0.337 3.931 1.00 0.00 C ATOM 280 CG PHE A 22 -3.238 0.039 4.133 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.310 -0.154 3.123 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.813 0.585 5.334 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.984 0.190 3.307 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.489 0.931 5.523 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.573 0.734 4.508 1.00 0.00 C ATOM 0 H PHE A 22 -4.276 -2.934 2.548 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.878 -2.022 5.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.971 -0.088 2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.300 0.264 4.596 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.626 -0.578 2.181 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.525 0.742 6.131 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.270 0.033 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.170 1.355 6.464 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.462 1.005 4.653 1.00 0.00 H new ATOM 295 N THR A 23 -7.366 -1.648 4.483 1.00 0.00 N ATOM 296 CA THR A 23 -8.767 -1.897 4.170 1.00 0.00 C ATOM 297 C THR A 23 -9.391 -0.704 3.456 1.00 0.00 C ATOM 298 O THR A 23 -10.137 -0.868 2.491 1.00 0.00 O ATOM 299 CB THR A 23 -9.581 -2.203 5.442 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.035 -3.345 6.110 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.042 -2.458 5.101 1.00 0.00 C ATOM 0 H THR A 23 -7.215 -1.061 5.303 1.00 0.00 H new ATOM 0 HA THR A 23 -8.794 -2.766 3.512 1.00 0.00 H new ATOM 0 HB THR A 23 -9.524 -1.336 6.101 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.557 -3.532 6.918 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.597 -2.672 6.015 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.463 -1.575 4.619 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.114 -3.310 4.425 1.00 0.00 H new ATOM 309 N GLN A 24 -9.080 0.496 3.936 1.00 0.00 N ATOM 310 CA GLN A 24 -9.612 1.717 3.342 1.00 0.00 C ATOM 311 C GLN A 24 -8.547 2.427 2.512 1.00 0.00 C ATOM 312 O GLN A 24 -7.373 2.451 2.880 1.00 0.00 O ATOM 313 CB GLN A 24 -10.134 2.655 4.432 1.00 0.00 C ATOM 314 CG GLN A 24 -10.883 3.861 3.889 1.00 0.00 C ATOM 315 CD GLN A 24 -12.066 3.473 3.025 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.899 2.658 3.423 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.147 4.056 1.835 1.00 0.00 N ATOM 0 H GLN A 24 -8.463 0.649 4.734 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.436 1.441 2.684 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.794 2.096 5.095 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.294 3.000 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.231 4.473 4.721 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.198 4.477 3.306 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.434 4.726 1.546 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.922 3.834 1.210 1.00 0.00 H new ATOM 326 N ASN A 25 -8.965 3.002 1.389 1.00 0.00 N ATOM 327 CA ASN A 25 -8.047 3.712 0.506 1.00 0.00 C ATOM 328 C ASN A 25 -7.216 4.726 1.286 1.00 0.00 C ATOM 329 O ASN A 25 -5.990 4.630 1.340 1.00 0.00 O ATOM 330 CB ASN A 25 -8.821 4.419 -0.608 1.00 0.00 C ATOM 331 CG ASN A 25 -7.915 5.216 -1.526 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.498 6.392 -1.072 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -7.594 4.779 -2.631 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.933 2.990 1.069 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.372 2.981 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.367 3.679 -1.194 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.562 5.085 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.938 3.870 -2.939 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.984 5.326 -3.238 1.00 0.00 H new ATOM 340 N SER A 26 -7.892 5.698 1.890 1.00 0.00 N ATOM 341 CA SER A 26 -7.217 6.732 2.665 1.00 0.00 C ATOM 342 C SER A 26 -6.071 6.139 3.480 1.00 0.00 C ATOM 343 O SER A 26 -4.923 6.567 3.360 1.00 0.00 O ATOM 344 CB SER A 26 -8.210 7.432 3.595 1.00 0.00 C ATOM 345 OG SER A 26 -8.845 6.503 4.456 1.00 0.00 O ATOM 0 H SER A 26 -8.907 5.791 1.857 1.00 0.00 H new ATOM 0 HA SER A 26 -6.805 7.462 1.969 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.690 8.185 4.187 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.961 7.955 3.003 1.00 0.00 H new ATOM 0 HG SER A 26 -9.473 6.976 5.041 1.00 0.00 H new ATOM 351 N HIS A 27 -6.392 5.151 4.309 1.00 0.00 N ATOM 352 CA HIS A 27 -5.390 4.497 5.144 1.00 0.00 C ATOM 353 C HIS A 27 -4.163 4.117 4.322 1.00 0.00 C ATOM 354 O HIS A 27 -3.030 4.222 4.794 1.00 0.00 O ATOM 355 CB HIS A 27 -5.981 3.253 5.806 1.00 0.00 C ATOM 356 CG HIS A 27 -7.208 3.532 6.619 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.121 2.557 6.963 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.669 4.684 7.159 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.091 3.098 7.677 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.840 4.388 7.811 1.00 0.00 N ATOM 0 H HIS A 27 -7.338 4.786 4.421 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.083 5.200 5.919 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.225 2.522 5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.226 2.799 6.448 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.202 5.656 7.090 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.944 2.575 8.082 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.422 5.056 8.317 1.00 0.00 H new ATOM 368 N LEU A 28 -4.395 3.673 3.091 1.00 0.00 N ATOM 369 CA LEU A 28 -3.308 3.276 2.203 1.00 0.00 C ATOM 370 C LEU A 28 -2.598 4.498 1.630 1.00 0.00 C ATOM 371 O LEU A 28 -1.385 4.648 1.772 1.00 0.00 O ATOM 372 CB LEU A 28 -3.844 2.403 1.067 1.00 0.00 C ATOM 373 CG LEU A 28 -2.976 2.331 -0.190 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.649 1.654 0.116 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.709 1.593 -1.301 1.00 0.00 C ATOM 0 H LEU A 28 -5.326 3.579 2.685 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.588 2.701 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.982 1.391 1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.829 2.774 0.784 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.773 3.347 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.045 1.612 -0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.118 2.222 0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.832 0.642 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.077 1.551 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.942 0.580 -0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.634 2.119 -1.539 1.00 0.00 H new ATOM 387 N ALA A 29 -3.364 5.371 0.983 1.00 0.00 N ATOM 388 CA ALA A 29 -2.810 6.583 0.392 1.00 0.00 C ATOM 389 C ALA A 29 -1.927 7.325 1.389 1.00 0.00 C ATOM 390 O ALA A 29 -0.785 7.670 1.084 1.00 0.00 O ATOM 391 CB ALA A 29 -3.928 7.488 -0.103 1.00 0.00 C ATOM 0 H ALA A 29 -4.370 5.261 0.855 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.190 6.294 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.499 8.389 -0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.516 6.962 -0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.571 7.762 0.733 1.00 0.00 H new ATOM 397 N ARG A 30 -2.463 7.569 2.580 1.00 0.00 N ATOM 398 CA ARG A 30 -1.724 8.273 3.621 1.00 0.00 C ATOM 399 C ARG A 30 -0.415 7.556 3.938 1.00 0.00 C ATOM 400 O ARG A 30 0.590 8.191 4.259 1.00 0.00 O ATOM 401 CB ARG A 30 -2.573 8.391 4.888 1.00 0.00 C ATOM 402 CG ARG A 30 -2.732 7.080 5.639 1.00 0.00 C ATOM 403 CD ARG A 30 -3.347 7.295 7.013 1.00 0.00 C ATOM 404 NE ARG A 30 -2.971 6.243 7.953 1.00 0.00 N ATOM 405 CZ ARG A 30 -1.809 6.213 8.596 1.00 0.00 C ATOM 406 NH1 ARG A 30 -0.915 7.173 8.402 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.539 5.222 9.436 1.00 0.00 N ATOM 0 H ARG A 30 -3.407 7.290 2.848 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.491 9.272 3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.120 9.127 5.552 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.560 8.768 4.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.360 6.402 5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.759 6.601 5.746 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.029 8.261 7.405 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.433 7.329 6.923 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.637 5.490 8.125 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.119 7.937 7.758 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.024 7.147 8.897 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.224 4.482 9.589 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.646 5.200 9.929 1.00 0.00 H new ATOM 421 N HIS A 31 -0.435 6.230 3.846 1.00 0.00 N ATOM 422 CA HIS A 31 0.750 5.427 4.123 1.00 0.00 C ATOM 423 C HIS A 31 1.812 5.636 3.048 1.00 0.00 C ATOM 424 O HIS A 31 2.975 5.897 3.353 1.00 0.00 O ATOM 425 CB HIS A 31 0.379 3.946 4.209 1.00 0.00 C ATOM 426 CG HIS A 31 1.494 3.026 3.817 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.529 2.693 4.665 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.731 2.365 2.659 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.355 1.869 4.045 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.893 1.654 2.826 1.00 0.00 N ATOM 0 H HIS A 31 -1.259 5.689 3.582 1.00 0.00 H new ATOM 0 HA HIS A 31 1.160 5.748 5.081 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.070 3.716 5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.480 3.757 3.566 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.119 2.392 1.769 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.255 1.443 4.464 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.329 1.057 2.123 1.00 0.00 H new ATOM 438 N ARG A 32 1.403 5.519 1.789 1.00 0.00 N ATOM 439 CA ARG A 32 2.319 5.694 0.668 1.00 0.00 C ATOM 440 C ARG A 32 3.138 6.971 0.830 1.00 0.00 C ATOM 441 O ARG A 32 4.186 7.132 0.206 1.00 0.00 O ATOM 442 CB ARG A 32 1.545 5.735 -0.650 1.00 0.00 C ATOM 443 CG ARG A 32 1.045 4.374 -1.106 1.00 0.00 C ATOM 444 CD ARG A 32 0.259 4.475 -2.404 1.00 0.00 C ATOM 445 NE ARG A 32 1.107 4.863 -3.528 1.00 0.00 N ATOM 446 CZ ARG A 32 0.633 5.316 -4.683 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.675 5.437 -4.866 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.468 5.650 -5.659 1.00 0.00 N ATOM 0 H ARG A 32 0.443 5.304 1.519 1.00 0.00 H new ATOM 0 HA ARG A 32 3.002 4.844 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.694 6.407 -0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.186 6.155 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.892 3.702 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.415 3.938 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.211 3.515 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.543 5.204 -2.286 1.00 0.00 H new ATOM 0 HE ARG A 32 2.118 4.782 -3.420 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.320 5.182 -4.118 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.036 5.785 -5.754 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.475 5.559 -5.522 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.103 5.998 -6.546 1.00 0.00 H new ATOM 462 N GLY A 33 2.652 7.878 1.672 1.00 0.00 N ATOM 463 CA GLY A 33 3.350 9.129 1.900 1.00 0.00 C ATOM 464 C GLY A 33 4.758 8.920 2.421 1.00 0.00 C ATOM 465 O GLY A 33 5.656 9.715 2.139 1.00 0.00 O ATOM 0 H GLY A 33 1.787 7.768 2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.391 9.694 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.787 9.731 2.614 1.00 0.00 H new ATOM 469 N ILE A 34 4.952 7.851 3.185 1.00 0.00 N ATOM 470 CA ILE A 34 6.261 7.541 3.748 1.00 0.00 C ATOM 471 C ILE A 34 7.303 7.363 2.649 1.00 0.00 C ATOM 472 O ILE A 34 8.490 7.619 2.856 1.00 0.00 O ATOM 473 CB ILE A 34 6.216 6.265 4.609 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.005 5.034 3.725 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.114 6.369 5.653 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.149 3.725 4.469 1.00 0.00 C ATOM 0 H ILE A 34 4.219 7.184 3.429 1.00 0.00 H new ATOM 0 HA ILE A 34 6.541 8.385 4.379 1.00 0.00 H new ATOM 0 HB ILE A 34 7.170 6.159 5.125 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.011 5.082 3.280 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.723 5.058 2.905 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.095 5.460 6.254 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.304 7.226 6.299 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.152 6.496 5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.987 2.896 3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.151 3.655 4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.413 3.680 5.272 1.00 0.00 H new ATOM 488 N HIS A 35 6.852 6.923 1.478 1.00 0.00 N ATOM 489 CA HIS A 35 7.745 6.713 0.345 1.00 0.00 C ATOM 490 C HIS A 35 7.924 8.002 -0.452 1.00 0.00 C ATOM 491 O HIS A 35 9.029 8.324 -0.892 1.00 0.00 O ATOM 492 CB HIS A 35 7.200 5.610 -0.563 1.00 0.00 C ATOM 493 CG HIS A 35 6.849 4.351 0.168 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.782 3.580 0.830 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.659 3.730 0.342 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.181 2.538 1.377 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.892 2.607 1.096 1.00 0.00 N ATOM 0 H HIS A 35 5.873 6.705 1.290 1.00 0.00 H new ATOM 0 HA HIS A 35 8.717 6.408 0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.314 5.980 -1.079 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.942 5.381 -1.328 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.704 4.057 -0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.661 1.762 1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.184 1.934 1.392 1.00 0.00 H new