USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HD1:sc= 0.639 K(o=-9.5,f=-13) USER MOD Set 1.2: A 27 CYS SG : rot 61:sc= -0.874 USER MOD Set 1.3: A 28 CYS SG : rot -109:sc= -4.55! USER MOD Set 1.4: A 30 GLN : amide:sc= -5.31! C(o=-9.5!,f=-13!) USER MOD Set 1.5: A 38 CYS SG : rot -79:sc= 0.538 USER MOD Set 1.6: A 39 THR OG1 : rot 98:sc= 0.033 USER MOD Set 2.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 17 SER OG : rot -56:sc= 0.696 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.365 K(o=-0.37,f=-0.98) USER MOD Single : A 31 SER OG : rot 67:sc= 0.595 USER MOD Single : A 32 CYS SG : rot 24:sc=0.000888 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.431 1.353 -2.189 1.00 0.00 N ATOM 188 CA TYR A 15 -0.921 2.712 -2.324 1.00 0.00 C ATOM 189 C TYR A 15 -1.102 3.224 -3.750 1.00 0.00 C ATOM 190 O TYR A 15 -1.621 2.517 -4.614 1.00 0.00 O ATOM 191 CB TYR A 15 0.558 2.765 -1.934 1.00 0.00 C ATOM 192 CG TYR A 15 1.498 2.490 -3.087 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.340 1.362 -3.883 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.543 3.357 -3.380 1.00 0.00 C ATOM 195 CE1 TYR A 15 2.196 1.106 -4.937 1.00 0.00 C ATOM 196 CE2 TYR A 15 3.403 3.110 -4.432 1.00 0.00 C ATOM 197 CZ TYR A 15 3.226 1.983 -5.207 1.00 0.00 C ATOM 198 OH TYR A 15 4.080 1.732 -6.256 1.00 0.00 O ATOM 0 HA TYR A 15 -1.490 3.355 -1.653 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.781 3.749 -1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.743 2.038 -1.144 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.534 0.674 -3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.685 4.240 -2.774 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.059 0.224 -5.546 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.210 3.795 -4.647 1.00 0.00 H new ATOM 0 HH TYR A 15 4.749 2.446 -6.311 1.00 0.00 H new ATOM 208 N HIS A 16 -0.669 4.458 -3.988 1.00 0.00 N ATOM 209 CA HIS A 16 -0.782 5.065 -5.309 1.00 0.00 C ATOM 210 C HIS A 16 0.482 4.821 -6.130 1.00 0.00 C ATOM 211 O HIS A 16 1.553 5.335 -5.806 1.00 0.00 O ATOM 212 CB HIS A 16 -1.038 6.568 -5.183 1.00 0.00 C ATOM 213 CG HIS A 16 -2.386 6.900 -4.621 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.554 6.779 -5.344 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.749 7.349 -3.396 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.576 7.141 -4.589 1.00 0.00 C ATOM 217 NE2 HIS A 16 -4.115 7.491 -3.403 1.00 0.00 N ATOM 0 H HIS A 16 -0.237 5.056 -3.284 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.624 4.601 -5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.270 7.007 -4.547 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.939 7.029 -6.166 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.088 7.557 -2.568 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.613 7.149 -4.891 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.681 7.814 -2.619 1.00 0.00 H new ATOM 225 N SER A 17 0.349 4.032 -7.191 1.00 0.00 N ATOM 226 CA SER A 17 1.480 3.715 -8.054 1.00 0.00 C ATOM 227 C SER A 17 1.747 4.849 -9.039 1.00 0.00 C ATOM 228 O SER A 17 1.983 4.616 -10.223 1.00 0.00 O ATOM 229 CB SER A 17 1.219 2.414 -8.815 1.00 0.00 C ATOM 230 OG SER A 17 2.344 2.046 -9.597 1.00 0.00 O ATOM 0 H SER A 17 -0.531 3.601 -7.474 1.00 0.00 H new ATOM 0 HA SER A 17 2.361 3.589 -7.425 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.986 1.617 -8.109 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.348 2.534 -9.459 1.00 0.00 H new ATOM 0 HG SER A 17 2.577 2.781 -10.201 1.00 0.00 H new ATOM 236 N GLY A 18 1.707 6.081 -8.538 1.00 0.00 N ATOM 237 CA GLY A 18 1.945 7.234 -9.386 1.00 0.00 C ATOM 238 C GLY A 18 2.465 8.427 -8.608 1.00 0.00 C ATOM 239 O GLY A 18 3.160 8.269 -7.605 1.00 0.00 O ATOM 0 H GLY A 18 1.514 6.300 -7.561 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.663 6.969 -10.162 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.018 7.508 -9.890 1.00 0.00 H new ATOM 243 N PHE A 19 2.129 9.626 -9.073 1.00 0.00 N ATOM 244 CA PHE A 19 2.569 10.851 -8.416 1.00 0.00 C ATOM 245 C PHE A 19 1.483 11.921 -8.477 1.00 0.00 C ATOM 246 O PHE A 19 0.439 11.727 -9.101 1.00 0.00 O ATOM 247 CB PHE A 19 3.851 11.373 -9.068 1.00 0.00 C ATOM 248 CG PHE A 19 5.092 10.668 -8.598 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.354 9.365 -8.989 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.996 11.310 -7.766 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.495 8.714 -8.558 1.00 0.00 C ATOM 252 CE2 PHE A 19 7.138 10.664 -7.332 1.00 0.00 C ATOM 253 CZ PHE A 19 7.387 9.365 -7.728 1.00 0.00 C ATOM 0 H PHE A 19 1.554 9.775 -9.902 1.00 0.00 H new ATOM 0 HA PHE A 19 2.769 10.620 -7.370 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.769 11.265 -10.150 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.947 12.439 -8.860 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.659 8.852 -9.638 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.806 12.326 -7.454 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.689 7.698 -8.870 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.835 11.175 -6.684 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.278 8.858 -7.389 1.00 0.00 H new ATOM 263 N PHE A 20 1.737 13.052 -7.825 1.00 0.00 N ATOM 264 CA PHE A 20 0.781 14.152 -7.804 1.00 0.00 C ATOM 265 C PHE A 20 1.288 15.330 -8.632 1.00 0.00 C ATOM 266 O PHE A 20 2.150 16.090 -8.187 1.00 0.00 O ATOM 267 CB PHE A 20 0.519 14.601 -6.365 1.00 0.00 C ATOM 268 CG PHE A 20 -0.643 15.543 -6.232 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.942 15.062 -6.196 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.436 16.910 -6.142 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.013 15.927 -6.075 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.503 17.779 -6.019 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.793 17.288 -5.987 1.00 0.00 C ATOM 0 H PHE A 20 2.596 13.230 -7.305 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.152 13.797 -8.242 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.336 13.722 -5.746 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.415 15.085 -5.975 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.120 13.999 -6.263 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.571 17.301 -6.168 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.021 15.539 -6.049 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.328 18.842 -5.948 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.628 17.966 -5.893 1.00 0.00 H new ATOM 283 N VAL A 21 0.747 15.475 -9.837 1.00 0.00 N ATOM 284 CA VAL A 21 1.144 16.560 -10.727 1.00 0.00 C ATOM 285 C VAL A 21 -0.071 17.328 -11.233 1.00 0.00 C ATOM 286 O VAL A 21 -1.125 16.744 -11.487 1.00 0.00 O ATOM 287 CB VAL A 21 1.944 16.032 -11.933 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.312 17.173 -12.870 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.188 15.294 -11.465 1.00 0.00 C ATOM 0 H VAL A 21 0.033 14.855 -10.220 1.00 0.00 H new ATOM 0 HA VAL A 21 1.777 17.231 -10.146 1.00 0.00 H new ATOM 0 HB VAL A 21 1.318 15.329 -12.483 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.877 16.781 -13.716 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.403 17.654 -13.232 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.920 17.902 -12.334 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.741 14.928 -12.330 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.819 15.973 -10.891 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.897 14.452 -10.838 1.00 0.00 H new ATOM 299 N ASP A 22 0.083 18.640 -11.379 1.00 0.00 N ATOM 300 CA ASP A 22 -1.003 19.488 -11.857 1.00 0.00 C ATOM 301 C ASP A 22 -2.182 19.459 -10.890 1.00 0.00 C ATOM 302 O ASP A 22 -3.339 19.426 -11.306 1.00 0.00 O ATOM 303 CB ASP A 22 -1.456 19.038 -13.247 1.00 0.00 C ATOM 304 CG ASP A 22 -2.022 20.180 -14.069 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.045 20.760 -13.653 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.439 20.493 -15.128 1.00 0.00 O ATOM 0 H ASP A 22 0.949 19.139 -11.173 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.632 20.511 -11.918 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.611 18.597 -13.776 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.211 18.258 -13.145 1.00 0.00 H new ATOM 311 N GLY A 23 -1.880 19.471 -9.595 1.00 0.00 N ATOM 312 CA GLY A 23 -2.925 19.445 -8.589 1.00 0.00 C ATOM 313 C GLY A 23 -3.807 18.218 -8.701 1.00 0.00 C ATOM 314 O GLY A 23 -5.014 18.287 -8.467 1.00 0.00 O ATOM 0 H GLY A 23 -0.930 19.498 -9.225 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.472 19.474 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.539 20.340 -8.685 1.00 0.00 H new ATOM 318 N LYS A 24 -3.206 17.090 -9.064 1.00 0.00 N ATOM 319 CA LYS A 24 -3.944 15.842 -9.209 1.00 0.00 C ATOM 320 C LYS A 24 -2.991 14.657 -9.341 1.00 0.00 C ATOM 321 O LYS A 24 -1.787 14.835 -9.526 1.00 0.00 O ATOM 322 CB LYS A 24 -4.865 15.907 -10.429 1.00 0.00 C ATOM 323 CG LYS A 24 -6.241 16.473 -10.124 1.00 0.00 C ATOM 324 CD LYS A 24 -7.280 15.979 -11.116 1.00 0.00 C ATOM 325 CE LYS A 24 -7.296 16.829 -12.377 1.00 0.00 C ATOM 326 NZ LYS A 24 -8.049 18.099 -12.181 1.00 0.00 N ATOM 0 H LYS A 24 -2.208 17.015 -9.263 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.548 15.702 -8.313 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.393 16.518 -11.198 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.977 14.905 -10.843 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.537 16.188 -9.114 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.201 17.562 -10.150 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.070 14.942 -11.378 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.266 15.997 -10.651 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.272 17.056 -12.675 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.746 16.262 -13.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.037 18.650 -13.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.033 17.883 -11.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.604 18.653 -11.421 1.00 0.00 H new ATOM 340 N PHE A 25 -3.538 13.450 -9.246 1.00 0.00 N ATOM 341 CA PHE A 25 -2.736 12.237 -9.356 1.00 0.00 C ATOM 342 C PHE A 25 -2.589 11.812 -10.814 1.00 0.00 C ATOM 343 O PHE A 25 -3.200 12.399 -11.708 1.00 0.00 O ATOM 344 CB PHE A 25 -3.371 11.105 -8.545 1.00 0.00 C ATOM 345 CG PHE A 25 -2.970 11.107 -7.098 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.648 10.914 -6.731 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.916 11.301 -6.103 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.275 10.915 -5.400 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.549 11.304 -4.770 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.227 11.110 -4.419 1.00 0.00 C ATOM 0 H PHE A 25 -4.533 13.286 -9.093 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.745 12.450 -8.956 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.456 11.184 -8.613 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.093 10.150 -8.990 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.900 10.761 -7.494 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.951 11.451 -6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.241 10.764 -5.128 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.295 11.458 -4.004 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.938 11.111 -3.378 1.00 0.00 H new ATOM 360 N LEU A 26 -1.773 10.790 -11.046 1.00 0.00 N ATOM 361 CA LEU A 26 -1.544 10.286 -12.396 1.00 0.00 C ATOM 362 C LEU A 26 -1.891 8.804 -12.490 1.00 0.00 C ATOM 363 O LEU A 26 -2.067 8.265 -13.583 1.00 0.00 O ATOM 364 CB LEU A 26 -0.086 10.506 -12.804 1.00 0.00 C ATOM 365 CG LEU A 26 0.460 11.921 -12.602 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.897 12.012 -13.092 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.415 12.938 -13.319 1.00 0.00 C ATOM 0 H LEU A 26 -1.259 10.294 -10.318 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.193 10.837 -13.077 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.537 9.813 -12.239 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.020 10.244 -13.857 1.00 0.00 H new ATOM 0 HG LEU A 26 0.445 12.147 -11.536 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.270 13.025 -12.941 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.517 11.310 -12.534 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.936 11.766 -14.153 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.011 13.939 -13.164 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.433 12.715 -14.386 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.429 12.890 -12.921 1.00 0.00 H new ATOM 379 N CYS A 27 -1.990 8.151 -11.337 1.00 0.00 N ATOM 380 CA CYS A 27 -2.319 6.730 -11.288 1.00 0.00 C ATOM 381 C CYS A 27 -3.828 6.519 -11.362 1.00 0.00 C ATOM 382 O CYS A 27 -4.309 5.649 -12.090 1.00 0.00 O ATOM 383 CB CYS A 27 -1.767 6.103 -10.006 1.00 0.00 C ATOM 384 SG CYS A 27 -2.152 7.041 -8.493 1.00 0.00 S ATOM 0 H CYS A 27 -1.847 8.582 -10.424 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.860 6.245 -12.149 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.167 5.094 -9.907 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.685 6.009 -10.097 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.441 7.115 -8.345 1.00 0.00 H new ATOM 389 N CYS A 28 -4.571 7.319 -10.606 1.00 0.00 N ATOM 390 CA CYS A 28 -6.025 7.220 -10.586 1.00 0.00 C ATOM 391 C CYS A 28 -6.666 8.589 -10.802 1.00 0.00 C ATOM 392 O CYS A 28 -7.809 8.817 -10.409 1.00 0.00 O ATOM 393 CB CYS A 28 -6.498 6.628 -9.257 1.00 0.00 C ATOM 394 SG CYS A 28 -5.859 7.493 -7.786 1.00 0.00 S ATOM 0 H CYS A 28 -4.190 8.044 -9.998 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.331 6.562 -11.399 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.588 6.646 -9.231 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.196 5.582 -9.210 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.988 6.739 -7.184 1.00 0.00 H new ATOM 399 N GLN A 29 -5.921 9.493 -11.429 1.00 0.00 N ATOM 400 CA GLN A 29 -6.417 10.837 -11.697 1.00 0.00 C ATOM 401 C GLN A 29 -7.276 11.342 -10.541 1.00 0.00 C ATOM 402 O GLN A 29 -8.267 12.040 -10.752 1.00 0.00 O ATOM 403 CB GLN A 29 -7.226 10.857 -12.995 1.00 0.00 C ATOM 404 CG GLN A 29 -6.368 10.984 -14.244 1.00 0.00 C ATOM 405 CD GLN A 29 -5.372 9.850 -14.386 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.703 8.686 -14.161 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.143 10.186 -14.760 1.00 0.00 N ATOM 0 H GLN A 29 -4.972 9.319 -11.761 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.557 11.499 -11.803 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.815 9.942 -13.060 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.930 11.688 -12.962 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.013 11.008 -15.122 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.831 11.932 -14.217 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.913 11.164 -14.936 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.429 9.466 -14.871 1.00 0.00 H new ATOM 416 N GLN A 30 -6.889 10.981 -9.321 1.00 0.00 N ATOM 417 CA GLN A 30 -7.625 11.396 -8.134 1.00 0.00 C ATOM 418 C GLN A 30 -7.158 12.768 -7.655 1.00 0.00 C ATOM 419 O GLN A 30 -5.961 13.048 -7.618 1.00 0.00 O ATOM 420 CB GLN A 30 -7.451 10.367 -7.015 1.00 0.00 C ATOM 421 CG GLN A 30 -8.469 9.238 -7.064 1.00 0.00 C ATOM 422 CD GLN A 30 -8.211 8.174 -6.015 1.00 0.00 C ATOM 423 OE1 GLN A 30 -7.550 8.427 -5.007 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.733 6.975 -6.247 1.00 0.00 N ATOM 0 H GLN A 30 -6.071 10.403 -9.130 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.681 11.463 -8.397 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.448 9.944 -7.074 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.527 10.873 -6.052 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.469 9.649 -6.921 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.451 8.780 -8.053 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.274 6.810 -7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.593 6.219 -5.576 1.00 0.00 H new ATOM 433 N SER A 31 -8.113 13.618 -7.292 1.00 0.00 N ATOM 434 CA SER A 31 -7.800 14.961 -6.820 1.00 0.00 C ATOM 435 C SER A 31 -7.982 15.063 -5.309 1.00 0.00 C ATOM 436 O SER A 31 -8.582 16.013 -4.807 1.00 0.00 O ATOM 437 CB SER A 31 -8.687 15.991 -7.522 1.00 0.00 C ATOM 438 OG SER A 31 -10.012 15.951 -7.018 1.00 0.00 O ATOM 0 H SER A 31 -9.109 13.400 -7.316 1.00 0.00 H new ATOM 0 HA SER A 31 -6.756 15.168 -7.057 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.271 16.989 -7.382 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.696 15.797 -8.595 1.00 0.00 H new ATOM 0 HG SER A 31 -10.017 16.256 -6.087 1.00 0.00 H new ATOM 444 N CYS A 32 -7.458 14.076 -4.589 1.00 0.00 N ATOM 445 CA CYS A 32 -7.562 14.052 -3.135 1.00 0.00 C ATOM 446 C CYS A 32 -6.266 13.548 -2.505 1.00 0.00 C ATOM 447 O CYS A 32 -5.916 12.374 -2.634 1.00 0.00 O ATOM 448 CB CYS A 32 -8.731 13.166 -2.701 1.00 0.00 C ATOM 449 SG CYS A 32 -10.342 14.016 -2.683 1.00 0.00 S ATOM 0 H CYS A 32 -6.957 13.283 -4.989 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.740 15.071 -2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.792 12.309 -3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.527 12.776 -1.704 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.309 15.025 -3.502 1.00 0.00 H new ATOM 454 N LYS A 33 -5.559 14.443 -1.824 1.00 0.00 N ATOM 455 CA LYS A 33 -4.303 14.090 -1.173 1.00 0.00 C ATOM 456 C LYS A 33 -4.503 12.936 -0.195 1.00 0.00 C ATOM 457 O LYS A 33 -3.623 12.089 -0.033 1.00 0.00 O ATOM 458 CB LYS A 33 -3.729 15.302 -0.436 1.00 0.00 C ATOM 459 CG LYS A 33 -2.216 15.274 -0.306 1.00 0.00 C ATOM 460 CD LYS A 33 -1.700 16.479 0.464 1.00 0.00 C ATOM 461 CE LYS A 33 -0.251 16.784 0.117 1.00 0.00 C ATOM 462 NZ LYS A 33 0.692 15.875 0.825 1.00 0.00 N ATOM 0 H LYS A 33 -5.834 15.418 -1.708 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.600 13.773 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.023 16.210 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.170 15.354 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.910 14.359 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.765 15.255 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.319 17.348 0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.787 16.293 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.108 16.689 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.025 17.818 0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.669 16.115 0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.573 15.984 1.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.493 14.890 0.556 1.00 0.00 H new ATOM 476 N ALA A 34 -5.663 12.908 0.452 1.00 0.00 N ATOM 477 CA ALA A 34 -5.977 11.856 1.411 1.00 0.00 C ATOM 478 C ALA A 34 -6.935 10.834 0.807 1.00 0.00 C ATOM 479 O ALA A 34 -7.945 10.481 1.416 1.00 0.00 O ATOM 480 CB ALA A 34 -6.571 12.456 2.676 1.00 0.00 C ATOM 0 H ALA A 34 -6.401 13.602 0.330 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.051 11.341 1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.801 11.659 3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.854 13.144 3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.485 12.996 2.428 1.00 0.00 H new ATOM 486 N ALA A 35 -6.610 10.361 -0.392 1.00 0.00 N ATOM 487 CA ALA A 35 -7.441 9.378 -1.075 1.00 0.00 C ATOM 488 C ALA A 35 -6.919 7.963 -0.845 1.00 0.00 C ATOM 489 O ALA A 35 -5.725 7.740 -0.649 1.00 0.00 O ATOM 490 CB ALA A 35 -7.502 9.684 -2.564 1.00 0.00 C ATOM 0 H ALA A 35 -5.778 10.643 -0.910 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.447 9.438 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.126 8.942 -3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.927 10.676 -2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.496 9.653 -2.983 1.00 0.00 H new ATOM 496 N PRO A 36 -7.835 6.983 -0.869 1.00 0.00 N ATOM 497 CA PRO A 36 -7.490 5.573 -0.664 1.00 0.00 C ATOM 498 C PRO A 36 -6.698 4.995 -1.831 1.00 0.00 C ATOM 499 O PRO A 36 -7.059 5.180 -2.992 1.00 0.00 O ATOM 500 CB PRO A 36 -8.854 4.888 -0.552 1.00 0.00 C ATOM 501 CG PRO A 36 -9.788 5.776 -1.299 1.00 0.00 C ATOM 502 CD PRO A 36 -9.276 7.175 -1.098 1.00 0.00 C ATOM 0 HA PRO A 36 -6.853 5.431 0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.830 3.887 -0.983 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.158 4.780 0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.811 5.517 -2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.807 5.675 -0.924 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.464 7.801 -1.971 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.756 7.660 -0.248 1.00 0.00 H new ATOM 510 N GLY A 37 -5.613 4.292 -1.515 1.00 0.00 N ATOM 511 CA GLY A 37 -4.787 3.696 -2.549 1.00 0.00 C ATOM 512 C GLY A 37 -5.609 3.054 -3.649 1.00 0.00 C ATOM 513 O GLY A 37 -6.327 2.082 -3.411 1.00 0.00 O ATOM 0 H GLY A 37 -5.292 4.125 -0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.142 4.461 -2.981 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.135 2.946 -2.102 1.00 0.00 H new ATOM 517 N CYS A 38 -5.505 3.598 -4.857 1.00 0.00 N ATOM 518 CA CYS A 38 -6.245 3.074 -5.998 1.00 0.00 C ATOM 519 C CYS A 38 -5.848 1.630 -6.287 1.00 0.00 C ATOM 520 O CYS A 38 -6.691 0.795 -6.619 1.00 0.00 O ATOM 521 CB CYS A 38 -5.997 3.940 -7.234 1.00 0.00 C ATOM 522 SG CYS A 38 -4.237 4.262 -7.577 1.00 0.00 S ATOM 0 H CYS A 38 -4.915 4.402 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.307 3.098 -5.753 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.442 3.452 -8.101 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.511 4.893 -7.106 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.805 5.198 -6.785 1.00 0.00 H new ATOM 527 N THR A 39 -4.557 1.340 -6.158 1.00 0.00 N ATOM 528 CA THR A 39 -4.046 -0.003 -6.407 1.00 0.00 C ATOM 529 C THR A 39 -4.461 -0.962 -5.297 1.00 0.00 C ATOM 530 O THR A 39 -3.761 -1.105 -4.293 1.00 0.00 O ATOM 531 CB THR A 39 -2.511 -0.007 -6.526 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.082 1.074 -7.361 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.016 -1.325 -7.102 1.00 0.00 C ATOM 0 H THR A 39 -3.846 2.017 -5.882 1.00 0.00 H new ATOM 0 HA THR A 39 -4.476 -0.336 -7.352 1.00 0.00 H new ATOM 0 HB THR A 39 -2.091 0.116 -5.528 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.801 1.828 -6.801 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.929 -1.304 -7.177 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.319 -2.144 -6.450 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.445 -1.473 -8.093 1.00 0.00 H new