USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 214 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 36 CYS SG : rot 70:sc= 1.23 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -120:sc= 1.02 (180deg=0) USER MOD Set 1.3: A 39 CYS SG : rot -59:sc= -5.2! USER MOD Set 1.4: A 44 HIS : no HD1:sc= -8.85! C(o=-13!,f=-20!) USER MOD Set 1.5: A 49 CYS SG : rot 116:sc= -1.54 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -2.13! USER MOD Set 2.2: A 17 ASN : amide:sc= -0.972 K(o=-8.6,f=-8.1) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -0.893 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -4.31! C(o=-8.6!,f=-14!) USER MOD Set 2.5: A 28 CYS SG : rot 121:sc= -0.32 USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= 2.18 (180deg=1.17) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0891) USER MOD Single : A 27 ASN : amide:sc= -0.0337 X(o=-0.034,f=-0.17) USER MOD Single : A 41 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.395) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 176:sc= -0.0309 (180deg=-0.0798) USER MOD Single : A 47 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00661) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 14.259 -7.087 9.362 1.00 1.00 N ATOM 210 CA VAL A 13 14.693 -7.483 8.033 1.00 1.00 C ATOM 211 C VAL A 13 15.690 -8.637 8.149 1.00 1.00 C ATOM 212 O VAL A 13 16.124 -8.979 9.248 1.00 1.00 O ATOM 213 CB VAL A 13 15.262 -6.274 7.287 1.00 1.00 C ATOM 214 CG1 VAL A 13 14.160 -5.266 6.955 1.00 1.00 C ATOM 215 CG2 VAL A 13 16.386 -5.615 8.088 1.00 1.00 C ATOM 0 HA VAL A 13 13.847 -7.842 7.446 1.00 1.00 H new ATOM 0 HB VAL A 13 15.685 -6.629 6.347 1.00 1.00 H new ATOM 0 HG11 VAL A 13 14.591 -4.417 6.425 1.00 1.00 H new ATOM 0 HG12 VAL A 13 13.408 -5.743 6.326 1.00 1.00 H new ATOM 0 HG13 VAL A 13 13.694 -4.919 7.877 1.00 1.00 H new ATOM 0 HG21 VAL A 13 16.773 -4.759 7.535 1.00 1.00 H new ATOM 0 HG22 VAL A 13 15.999 -5.281 9.051 1.00 1.00 H new ATOM 0 HG23 VAL A 13 17.188 -6.335 8.249 1.00 1.00 H new ATOM 225 N LYS A 14 16.024 -9.206 7.000 1.00 1.00 N ATOM 226 CA LYS A 14 16.962 -10.315 6.959 1.00 1.00 C ATOM 227 C LYS A 14 18.058 -10.013 5.935 1.00 1.00 C ATOM 228 O LYS A 14 17.772 -9.542 4.835 1.00 1.00 O ATOM 229 CB LYS A 14 16.225 -11.631 6.701 1.00 1.00 C ATOM 230 CG LYS A 14 15.727 -11.706 5.256 1.00 1.00 C ATOM 231 CD LYS A 14 15.202 -13.106 4.930 1.00 1.00 C ATOM 232 CE LYS A 14 15.497 -13.476 3.475 1.00 1.00 C ATOM 233 NZ LYS A 14 16.937 -13.771 3.297 1.00 1.00 N ATOM 0 H LYS A 14 15.662 -8.920 6.090 1.00 1.00 H new ATOM 0 HA LYS A 14 17.452 -10.435 7.925 1.00 1.00 H new ATOM 0 HB2 LYS A 14 16.890 -12.470 6.904 1.00 1.00 H new ATOM 0 HB3 LYS A 14 15.381 -11.720 7.385 1.00 1.00 H new ATOM 0 HG2 LYS A 14 14.936 -10.972 5.101 1.00 1.00 H new ATOM 0 HG3 LYS A 14 16.538 -11.450 4.574 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.663 -13.836 5.595 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.128 -13.146 5.109 1.00 1.00 H new ATOM 0 HE2 LYS A 14 14.904 -14.344 3.187 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.204 -12.657 2.819 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 17.194 -13.654 2.296 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 17.500 -13.117 3.878 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 17.130 -14.750 3.591 1.00 1.00 H new ATOM 246 N CYS A 15 19.290 -10.297 6.332 1.00 1.00 N ATOM 247 CA CYS A 15 20.430 -10.062 5.463 1.00 1.00 C ATOM 248 C CYS A 15 20.602 -11.282 4.555 1.00 1.00 C ATOM 249 O CYS A 15 20.931 -12.369 5.027 1.00 1.00 O ATOM 250 CB CYS A 15 21.699 -9.762 6.262 1.00 1.00 C ATOM 251 SG CYS A 15 23.099 -9.457 5.124 1.00 1.00 S ATOM 0 H CYS A 15 19.523 -10.688 7.245 1.00 1.00 H new ATOM 0 HA CYS A 15 20.248 -9.178 4.852 1.00 1.00 H new ATOM 0 HB2 CYS A 15 21.541 -8.891 6.898 1.00 1.00 H new ATOM 0 HB3 CYS A 15 21.931 -10.599 6.920 1.00 1.00 H new ATOM 0 HG CYS A 15 24.007 -8.754 5.732 1.00 1.00 H new ATOM 256 N PHE A 16 20.371 -11.061 3.270 1.00 1.00 N ATOM 257 CA PHE A 16 20.496 -12.128 2.292 1.00 1.00 C ATOM 258 C PHE A 16 21.938 -12.253 1.798 1.00 1.00 C ATOM 259 O PHE A 16 22.211 -12.979 0.843 1.00 1.00 O ATOM 260 CB PHE A 16 19.595 -11.761 1.111 1.00 1.00 C ATOM 261 CG PHE A 16 18.530 -12.812 0.791 1.00 1.00 C ATOM 262 CD1 PHE A 16 18.889 -14.112 0.615 1.00 1.00 C ATOM 263 CD2 PHE A 16 17.225 -12.446 0.682 1.00 1.00 C ATOM 264 CE1 PHE A 16 17.900 -15.087 0.318 1.00 1.00 C ATOM 265 CE2 PHE A 16 16.236 -13.422 0.385 1.00 1.00 C ATOM 266 CZ PHE A 16 16.595 -14.722 0.209 1.00 1.00 C ATOM 0 H PHE A 16 20.098 -10.158 2.883 1.00 1.00 H new ATOM 0 HA PHE A 16 20.210 -13.079 2.741 1.00 1.00 H new ATOM 0 HB2 PHE A 16 19.102 -10.812 1.324 1.00 1.00 H new ATOM 0 HB3 PHE A 16 20.215 -11.607 0.228 1.00 1.00 H new ATOM 0 HD1 PHE A 16 19.926 -14.403 0.701 1.00 1.00 H new ATOM 0 HD2 PHE A 16 16.940 -11.414 0.821 1.00 1.00 H new ATOM 0 HE1 PHE A 16 18.185 -16.119 0.179 1.00 1.00 H new ATOM 0 HE2 PHE A 16 15.199 -13.132 0.299 1.00 1.00 H new ATOM 0 HZ PHE A 16 15.844 -15.464 -0.017 1.00 1.00 H new ATOM 276 N ASN A 17 22.825 -11.534 2.471 1.00 1.00 N ATOM 277 CA ASN A 17 24.233 -11.555 2.113 1.00 1.00 C ATOM 278 C ASN A 17 24.977 -12.515 3.043 1.00 1.00 C ATOM 279 O ASN A 17 25.835 -13.276 2.598 1.00 1.00 O ATOM 280 CB ASN A 17 24.861 -10.168 2.264 1.00 1.00 C ATOM 281 CG ASN A 17 26.240 -10.116 1.605 1.00 1.00 C ATOM 282 OD1 ASN A 17 26.419 -9.589 0.519 1.00 1.00 O ATOM 283 ND2 ASN A 17 27.203 -10.690 2.320 1.00 1.00 N ATOM 0 H ASN A 17 22.595 -10.933 3.263 1.00 1.00 H new ATOM 0 HA ASN A 17 24.312 -11.875 1.074 1.00 1.00 H new ATOM 0 HB2 ASN A 17 24.210 -9.419 1.813 1.00 1.00 H new ATOM 0 HB3 ASN A 17 24.950 -9.918 3.321 1.00 1.00 H new ATOM 0 HD21 ASN A 17 28.160 -10.707 1.966 1.00 1.00 H new ATOM 0 HD22 ASN A 17 26.985 -11.113 3.222 1.00 1.00 H new ATOM 290 N CYS A 18 24.622 -12.447 4.318 1.00 1.00 N ATOM 291 CA CYS A 18 25.246 -13.301 5.315 1.00 1.00 C ATOM 292 C CYS A 18 24.221 -14.345 5.762 1.00 1.00 C ATOM 293 O CYS A 18 24.564 -15.508 5.967 1.00 1.00 O ATOM 294 CB CYS A 18 25.787 -12.491 6.494 1.00 1.00 C ATOM 295 SG CYS A 18 24.452 -11.469 7.217 1.00 1.00 S ATOM 0 H CYS A 18 23.911 -11.814 4.683 1.00 1.00 H new ATOM 0 HA CYS A 18 26.109 -13.804 4.878 1.00 1.00 H new ATOM 0 HB2 CYS A 18 26.193 -13.162 7.251 1.00 1.00 H new ATOM 0 HB3 CYS A 18 26.606 -11.853 6.162 1.00 1.00 H new ATOM 0 HG CYS A 18 24.034 -10.612 6.333 1.00 1.00 H new ATOM 300 N GLY A 19 22.984 -13.892 5.899 1.00 1.00 N ATOM 301 CA GLY A 19 21.907 -14.773 6.319 1.00 1.00 C ATOM 302 C GLY A 19 21.556 -14.548 7.791 1.00 1.00 C ATOM 303 O GLY A 19 21.066 -15.455 8.462 1.00 1.00 O ATOM 0 H GLY A 19 22.703 -12.927 5.727 1.00 1.00 H new ATOM 0 HA2 GLY A 19 21.027 -14.597 5.701 1.00 1.00 H new ATOM 0 HA3 GLY A 19 22.201 -15.811 6.166 1.00 1.00 H new ATOM 307 N LYS A 20 21.821 -13.334 8.250 1.00 1.00 N ATOM 308 CA LYS A 20 21.539 -12.979 9.631 1.00 1.00 C ATOM 309 C LYS A 20 20.438 -11.917 9.665 1.00 1.00 C ATOM 310 O LYS A 20 20.430 -10.999 8.847 1.00 1.00 O ATOM 311 CB LYS A 20 22.823 -12.556 10.348 1.00 1.00 C ATOM 312 CG LYS A 20 23.276 -13.628 11.341 1.00 1.00 C ATOM 313 CD LYS A 20 22.332 -13.695 12.543 1.00 1.00 C ATOM 314 CE LYS A 20 22.795 -14.754 13.546 1.00 1.00 C ATOM 315 NZ LYS A 20 23.569 -14.127 14.641 1.00 1.00 N ATOM 0 H LYS A 20 22.228 -12.584 7.691 1.00 1.00 H new ATOM 0 HA LYS A 20 21.165 -13.844 10.178 1.00 1.00 H new ATOM 0 HB2 LYS A 20 23.611 -12.378 9.616 1.00 1.00 H new ATOM 0 HB3 LYS A 20 22.657 -11.615 10.873 1.00 1.00 H new ATOM 0 HG2 LYS A 20 23.308 -14.598 10.845 1.00 1.00 H new ATOM 0 HG3 LYS A 20 24.288 -13.410 11.681 1.00 1.00 H new ATOM 0 HD2 LYS A 20 22.289 -12.721 13.031 1.00 1.00 H new ATOM 0 HD3 LYS A 20 21.322 -13.927 12.204 1.00 1.00 H new ATOM 0 HE2 LYS A 20 21.931 -15.277 13.956 1.00 1.00 H new ATOM 0 HE3 LYS A 20 23.408 -15.500 13.040 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 23.876 -14.859 15.313 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 24.403 -13.648 14.246 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 22.972 -13.433 15.134 1.00 1.00 H new ATOM 328 N GLU A 21 19.535 -12.079 10.621 1.00 1.00 N ATOM 329 CA GLU A 21 18.431 -11.146 10.773 1.00 1.00 C ATOM 330 C GLU A 21 18.872 -9.930 11.590 1.00 1.00 C ATOM 331 O GLU A 21 19.671 -10.058 12.517 1.00 1.00 O ATOM 332 CB GLU A 21 17.221 -11.828 11.415 1.00 1.00 C ATOM 333 CG GLU A 21 17.530 -12.255 12.851 1.00 1.00 C ATOM 334 CD GLU A 21 16.242 -12.437 13.658 1.00 1.00 C ATOM 335 OE1 GLU A 21 15.906 -11.582 14.490 1.00 1.00 O ATOM 336 OE2 GLU A 21 15.581 -13.513 13.394 1.00 1.00 O ATOM 0 H GLU A 21 19.545 -12.842 11.298 1.00 1.00 H new ATOM 0 HA GLU A 21 18.131 -10.804 9.782 1.00 1.00 H new ATOM 0 HB2 GLU A 21 16.370 -11.147 11.410 1.00 1.00 H new ATOM 0 HB3 GLU A 21 16.936 -12.700 10.826 1.00 1.00 H new ATOM 0 HG2 GLU A 21 18.094 -13.188 12.844 1.00 1.00 H new ATOM 0 HG3 GLU A 21 18.160 -11.506 13.329 1.00 1.00 H new ATOM 344 N GLY A 22 18.333 -8.779 11.217 1.00 1.00 N ATOM 345 CA GLY A 22 18.660 -7.542 11.904 1.00 1.00 C ATOM 346 C GLY A 22 19.248 -6.515 10.934 1.00 1.00 C ATOM 347 O GLY A 22 19.655 -5.429 11.344 1.00 1.00 O ATOM 0 H GLY A 22 17.672 -8.677 10.447 1.00 1.00 H new ATOM 0 HA2 GLY A 22 17.764 -7.134 12.372 1.00 1.00 H new ATOM 0 HA3 GLY A 22 19.374 -7.743 12.703 1.00 1.00 H new ATOM 351 N HIS A 23 19.274 -6.895 9.665 1.00 1.00 N ATOM 352 CA HIS A 23 19.805 -6.021 8.633 1.00 1.00 C ATOM 353 C HIS A 23 19.584 -6.657 7.259 1.00 1.00 C ATOM 354 O HIS A 23 19.130 -7.796 7.163 1.00 1.00 O ATOM 355 CB HIS A 23 21.273 -5.689 8.904 1.00 1.00 C ATOM 356 CG HIS A 23 22.228 -6.810 8.569 1.00 1.00 C ATOM 357 ND1 HIS A 23 22.364 -7.940 9.357 1.00 1.00 N ATOM 358 CD2 HIS A 23 23.091 -6.964 7.524 1.00 1.00 C ATOM 359 CE1 HIS A 23 23.271 -8.730 8.802 1.00 1.00 C ATOM 360 NE2 HIS A 23 23.721 -8.123 7.666 1.00 1.00 N ATOM 0 H HIS A 23 18.936 -7.796 9.328 1.00 1.00 H new ATOM 0 HA HIS A 23 19.271 -5.071 8.645 1.00 1.00 H new ATOM 0 HB2 HIS A 23 21.548 -4.806 8.326 1.00 1.00 H new ATOM 0 HB3 HIS A 23 21.388 -5.430 9.956 1.00 1.00 H new ATOM 0 HD1 HIS A 23 21.853 -8.132 10.219 1.00 1.00 H new ATOM 0 HD2 HIS A 23 23.237 -6.261 6.717 1.00 1.00 H new ATOM 0 HE1 HIS A 23 23.597 -9.687 9.182 1.00 1.00 H new ATOM 368 N ILE A 24 19.917 -5.893 6.228 1.00 1.00 N ATOM 369 CA ILE A 24 19.761 -6.367 4.864 1.00 1.00 C ATOM 370 C ILE A 24 21.142 -6.528 4.224 1.00 1.00 C ATOM 371 O ILE A 24 22.143 -6.078 4.779 1.00 1.00 O ATOM 372 CB ILE A 24 18.823 -5.447 4.080 1.00 1.00 C ATOM 373 CG1 ILE A 24 19.450 -4.065 3.882 1.00 1.00 C ATOM 374 CG2 ILE A 24 17.451 -5.363 4.751 1.00 1.00 C ATOM 375 CD1 ILE A 24 18.540 -3.165 3.044 1.00 1.00 C ATOM 0 H ILE A 24 20.294 -4.949 6.311 1.00 1.00 H new ATOM 0 HA ILE A 24 19.288 -7.349 4.854 1.00 1.00 H new ATOM 0 HB ILE A 24 18.671 -5.877 3.090 1.00 1.00 H new ATOM 0 HG12 ILE A 24 19.632 -3.602 4.852 1.00 1.00 H new ATOM 0 HG13 ILE A 24 20.418 -4.168 3.391 1.00 1.00 H new ATOM 0 HG21 ILE A 24 16.803 -4.703 4.174 1.00 1.00 H new ATOM 0 HG22 ILE A 24 17.007 -6.357 4.797 1.00 1.00 H new ATOM 0 HG23 ILE A 24 17.563 -4.969 5.761 1.00 1.00 H new ATOM 0 HD11 ILE A 24 19.009 -2.189 2.918 1.00 1.00 H new ATOM 0 HD12 ILE A 24 18.380 -3.619 2.066 1.00 1.00 H new ATOM 0 HD13 ILE A 24 17.582 -3.045 3.550 1.00 1.00 H new ATOM 387 N ALA A 25 21.150 -7.169 3.065 1.00 1.00 N ATOM 388 CA ALA A 25 22.391 -7.394 2.343 1.00 1.00 C ATOM 389 C ALA A 25 23.015 -6.046 1.976 1.00 1.00 C ATOM 390 O ALA A 25 24.237 -5.911 1.949 1.00 1.00 O ATOM 391 CB ALA A 25 22.117 -8.264 1.114 1.00 1.00 C ATOM 0 H ALA A 25 20.317 -7.540 2.608 1.00 1.00 H new ATOM 0 HA ALA A 25 23.106 -7.929 2.968 1.00 1.00 H new ATOM 0 HB1 ALA A 25 23.048 -8.433 0.573 1.00 1.00 H new ATOM 0 HB2 ALA A 25 21.703 -9.221 1.431 1.00 1.00 H new ATOM 0 HB3 ALA A 25 21.405 -7.759 0.462 1.00 1.00 H new ATOM 397 N LYS A 26 22.146 -5.084 1.703 1.00 1.00 N ATOM 398 CA LYS A 26 22.596 -3.751 1.339 1.00 1.00 C ATOM 399 C LYS A 26 23.253 -3.090 2.552 1.00 1.00 C ATOM 400 O LYS A 26 24.009 -2.131 2.407 1.00 1.00 O ATOM 401 CB LYS A 26 21.443 -2.939 0.746 1.00 1.00 C ATOM 402 CG LYS A 26 21.950 -1.630 0.136 1.00 1.00 C ATOM 403 CD LYS A 26 22.071 -1.744 -1.385 1.00 1.00 C ATOM 404 CE LYS A 26 22.129 -0.361 -2.035 1.00 1.00 C ATOM 405 NZ LYS A 26 20.786 0.261 -2.053 1.00 1.00 N ATOM 0 H LYS A 26 21.133 -5.201 1.727 1.00 1.00 H new ATOM 0 HA LYS A 26 23.353 -3.805 0.556 1.00 1.00 H new ATOM 0 HB2 LYS A 26 20.935 -3.527 -0.018 1.00 1.00 H new ATOM 0 HB3 LYS A 26 20.709 -2.722 1.522 1.00 1.00 H new ATOM 0 HG2 LYS A 26 21.268 -0.818 0.390 1.00 1.00 H new ATOM 0 HG3 LYS A 26 22.920 -1.377 0.564 1.00 1.00 H new ATOM 0 HD2 LYS A 26 22.968 -2.308 -1.641 1.00 1.00 H new ATOM 0 HD3 LYS A 26 21.221 -2.300 -1.780 1.00 1.00 H new ATOM 0 HE2 LYS A 26 22.824 0.276 -1.487 1.00 1.00 H new ATOM 0 HE3 LYS A 26 22.510 -0.447 -3.053 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 20.786 1.068 -2.709 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 20.083 -0.439 -2.365 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 20.544 0.592 -1.097 1.00 1.00 H new ATOM 418 N ASN A 27 22.941 -3.629 3.721 1.00 1.00 N ATOM 419 CA ASN A 27 23.492 -3.104 4.959 1.00 1.00 C ATOM 420 C ASN A 27 24.533 -4.083 5.505 1.00 1.00 C ATOM 421 O ASN A 27 24.917 -4.000 6.670 1.00 1.00 O ATOM 422 CB ASN A 27 22.401 -2.934 6.018 1.00 1.00 C ATOM 423 CG ASN A 27 22.251 -1.465 6.420 1.00 1.00 C ATOM 424 OD1 ASN A 27 22.232 -0.568 5.594 1.00 1.00 O ATOM 425 ND2 ASN A 27 22.146 -1.271 7.732 1.00 1.00 N ATOM 0 H ASN A 27 22.313 -4.424 3.837 1.00 1.00 H new ATOM 0 HA ASN A 27 23.941 -2.134 4.744 1.00 1.00 H new ATOM 0 HB2 ASN A 27 21.453 -3.308 5.632 1.00 1.00 H new ATOM 0 HB3 ASN A 27 22.645 -3.532 6.896 1.00 1.00 H new ATOM 0 HD21 ASN A 27 22.042 -0.326 8.101 1.00 1.00 H new ATOM 0 HD22 ASN A 27 22.169 -2.067 8.369 1.00 1.00 H new ATOM 432 N CYS A 28 24.959 -4.989 4.637 1.00 1.00 N ATOM 433 CA CYS A 28 25.948 -5.983 5.018 1.00 1.00 C ATOM 434 C CYS A 28 27.339 -5.402 4.754 1.00 1.00 C ATOM 435 O CYS A 28 27.694 -5.127 3.608 1.00 1.00 O ATOM 436 CB CYS A 28 25.733 -7.306 4.281 1.00 1.00 C ATOM 437 SG CYS A 28 26.667 -8.644 5.111 1.00 1.00 S ATOM 0 H CYS A 28 24.637 -5.055 3.671 1.00 1.00 H new ATOM 0 HA CYS A 28 25.847 -6.213 6.079 1.00 1.00 H new ATOM 0 HB2 CYS A 28 24.671 -7.552 4.260 1.00 1.00 H new ATOM 0 HB3 CYS A 28 26.059 -7.212 3.245 1.00 1.00 H new ATOM 0 HG CYS A 28 25.844 -9.576 5.492 1.00 1.00 H new ATOM 561 N CYS A 36 34.634 -10.468 -10.865 1.00 1.00 N ATOM 562 CA CYS A 36 34.396 -9.225 -11.578 1.00 1.00 C ATOM 563 C CYS A 36 33.047 -8.661 -11.125 1.00 1.00 C ATOM 564 O CYS A 36 32.004 -9.266 -11.371 1.00 1.00 O ATOM 565 CB CYS A 36 34.452 -9.423 -13.094 1.00 1.00 C ATOM 566 SG CYS A 36 34.461 -7.799 -13.938 1.00 1.00 S ATOM 0 HA CYS A 36 35.185 -8.511 -11.342 1.00 1.00 H new ATOM 0 HB2 CYS A 36 35.346 -9.987 -13.363 1.00 1.00 H new ATOM 0 HB3 CYS A 36 33.594 -10.009 -13.424 1.00 1.00 H new ATOM 0 HG CYS A 36 35.598 -7.205 -13.725 1.00 1.00 H new ATOM 571 N TRP A 37 33.112 -7.510 -10.472 1.00 1.00 N ATOM 572 CA TRP A 37 31.909 -6.859 -9.983 1.00 1.00 C ATOM 573 C TRP A 37 31.411 -5.906 -11.071 1.00 1.00 C ATOM 574 O TRP A 37 30.567 -5.049 -10.813 1.00 1.00 O ATOM 575 CB TRP A 37 32.169 -6.158 -8.648 1.00 1.00 C ATOM 576 CG TRP A 37 30.941 -6.075 -7.739 1.00 1.00 C ATOM 577 CD1 TRP A 37 30.402 -7.046 -6.990 1.00 1.00 C ATOM 578 CD2 TRP A 37 30.117 -4.912 -7.512 1.00 1.00 C ATOM 579 NE1 TRP A 37 29.295 -6.597 -6.300 1.00 1.00 N ATOM 580 CE2 TRP A 37 29.116 -5.258 -6.627 1.00 1.00 C ATOM 581 CE3 TRP A 37 30.215 -3.611 -8.036 1.00 1.00 C ATOM 582 CZ2 TRP A 37 28.136 -4.359 -6.190 1.00 1.00 C ATOM 583 CZ3 TRP A 37 29.227 -2.725 -7.589 1.00 1.00 C ATOM 584 CH2 TRP A 37 28.213 -3.057 -6.699 1.00 1.00 C ATOM 0 H TRP A 37 33.979 -7.012 -10.270 1.00 1.00 H new ATOM 0 HA TRP A 37 31.129 -7.593 -9.780 1.00 1.00 H new ATOM 0 HB2 TRP A 37 32.964 -6.686 -8.121 1.00 1.00 H new ATOM 0 HB3 TRP A 37 32.532 -5.149 -8.844 1.00 1.00 H new ATOM 0 HD1 TRP A 37 30.786 -8.054 -6.933 1.00 1.00 H new ATOM 0 HE1 TRP A 37 28.715 -7.147 -5.666 1.00 1.00 H new ATOM 0 HE3 TRP A 37 30.991 -3.318 -8.728 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 27.362 -4.654 -5.497 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 29.255 -1.712 -7.962 1.00 1.00 H new ATOM 0 HH2 TRP A 37 27.488 -2.314 -6.401 1.00 1.00 H new ATOM 595 N LYS A 38 31.955 -6.088 -12.266 1.00 1.00 N ATOM 596 CA LYS A 38 31.576 -5.255 -13.395 1.00 1.00 C ATOM 597 C LYS A 38 30.653 -6.048 -14.322 1.00 1.00 C ATOM 598 O LYS A 38 29.641 -5.528 -14.790 1.00 1.00 O ATOM 599 CB LYS A 38 32.820 -4.701 -14.093 1.00 1.00 C ATOM 600 CG LYS A 38 32.479 -3.457 -14.916 1.00 1.00 C ATOM 601 CD LYS A 38 33.694 -2.977 -15.713 1.00 1.00 C ATOM 602 CE LYS A 38 33.788 -3.700 -17.057 1.00 1.00 C ATOM 603 NZ LYS A 38 35.167 -3.629 -17.588 1.00 1.00 N ATOM 0 H LYS A 38 32.655 -6.800 -12.477 1.00 1.00 H new ATOM 0 HA LYS A 38 31.015 -4.385 -13.055 1.00 1.00 H new ATOM 0 HB2 LYS A 38 33.578 -4.453 -13.350 1.00 1.00 H new ATOM 0 HB3 LYS A 38 33.248 -5.465 -14.742 1.00 1.00 H new ATOM 0 HG2 LYS A 38 31.658 -3.681 -15.597 1.00 1.00 H new ATOM 0 HG3 LYS A 38 32.136 -2.662 -14.254 1.00 1.00 H new ATOM 0 HD2 LYS A 38 33.623 -1.902 -15.878 1.00 1.00 H new ATOM 0 HD3 LYS A 38 34.603 -3.152 -15.138 1.00 1.00 H new ATOM 0 HE2 LYS A 38 33.491 -4.742 -16.938 1.00 1.00 H new ATOM 0 HE3 LYS A 38 33.095 -3.250 -17.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 35.160 -3.146 -18.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 35.768 -3.100 -16.924 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 35.544 -4.591 -17.705 1.00 1.00 H new ATOM 616 N CYS A 39 31.035 -7.295 -14.559 1.00 1.00 N ATOM 617 CA CYS A 39 30.253 -8.165 -15.421 1.00 1.00 C ATOM 618 C CYS A 39 29.565 -9.215 -14.547 1.00 1.00 C ATOM 619 O CYS A 39 28.532 -9.764 -14.928 1.00 1.00 O ATOM 620 CB CYS A 39 31.117 -8.805 -16.510 1.00 1.00 C ATOM 621 SG CYS A 39 32.568 -9.627 -15.756 1.00 1.00 S ATOM 0 H CYS A 39 31.875 -7.723 -14.169 1.00 1.00 H new ATOM 0 HA CYS A 39 29.498 -7.580 -15.945 1.00 1.00 H new ATOM 0 HB2 CYS A 39 30.529 -9.531 -17.072 1.00 1.00 H new ATOM 0 HB3 CYS A 39 31.447 -8.045 -17.218 1.00 1.00 H new ATOM 0 HG CYS A 39 33.261 -8.755 -15.086 1.00 1.00 H new ATOM 626 N GLY A 40 30.166 -9.464 -13.393 1.00 1.00 N ATOM 627 CA GLY A 40 29.624 -10.439 -12.462 1.00 1.00 C ATOM 628 C GLY A 40 30.349 -11.780 -12.589 1.00 1.00 C ATOM 629 O GLY A 40 30.159 -12.673 -11.764 1.00 1.00 O ATOM 0 H GLY A 40 31.023 -9.007 -13.081 1.00 1.00 H new ATOM 0 HA2 GLY A 40 29.719 -10.065 -11.442 1.00 1.00 H new ATOM 0 HA3 GLY A 40 28.560 -10.577 -12.653 1.00 1.00 H new ATOM 633 N LYS A 41 31.165 -11.880 -13.628 1.00 1.00 N ATOM 634 CA LYS A 41 31.919 -13.097 -13.874 1.00 1.00 C ATOM 635 C LYS A 41 32.852 -13.361 -12.690 1.00 1.00 C ATOM 636 O LYS A 41 33.854 -12.669 -12.519 1.00 1.00 O ATOM 637 CB LYS A 41 32.641 -13.017 -15.220 1.00 1.00 C ATOM 638 CG LYS A 41 32.514 -14.334 -15.989 1.00 1.00 C ATOM 639 CD LYS A 41 31.410 -14.248 -17.045 1.00 1.00 C ATOM 640 CE LYS A 41 30.217 -15.127 -16.664 1.00 1.00 C ATOM 641 NZ LYS A 41 29.212 -14.342 -15.913 1.00 1.00 N ATOM 0 H LYS A 41 31.320 -11.137 -14.310 1.00 1.00 H new ATOM 0 HA LYS A 41 31.248 -13.953 -13.949 1.00 1.00 H new ATOM 0 HB2 LYS A 41 32.223 -12.204 -15.813 1.00 1.00 H new ATOM 0 HB3 LYS A 41 33.694 -12.786 -15.059 1.00 1.00 H new ATOM 0 HG2 LYS A 41 33.463 -14.572 -16.469 1.00 1.00 H new ATOM 0 HG3 LYS A 41 32.296 -15.145 -15.295 1.00 1.00 H new ATOM 0 HD2 LYS A 41 31.084 -13.213 -17.152 1.00 1.00 H new ATOM 0 HD3 LYS A 41 31.802 -14.561 -18.013 1.00 1.00 H new ATOM 0 HE2 LYS A 41 29.763 -15.544 -17.563 1.00 1.00 H new ATOM 0 HE3 LYS A 41 30.556 -15.968 -16.059 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 28.719 -14.963 -15.240 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 29.687 -13.576 -15.394 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 28.523 -13.935 -16.577 1.00 1.00 H new ATOM 654 N GLU A 42 32.489 -14.363 -11.904 1.00 1.00 N ATOM 655 CA GLU A 42 33.281 -14.727 -10.741 1.00 1.00 C ATOM 656 C GLU A 42 34.491 -15.564 -11.164 1.00 1.00 C ATOM 657 O GLU A 42 34.430 -16.792 -11.166 1.00 1.00 O ATOM 658 CB GLU A 42 32.431 -15.474 -9.711 1.00 1.00 C ATOM 659 CG GLU A 42 31.834 -16.748 -10.312 1.00 1.00 C ATOM 660 CD GLU A 42 30.308 -16.660 -10.378 1.00 1.00 C ATOM 661 OE1 GLU A 42 29.748 -16.398 -11.453 1.00 1.00 O ATOM 662 OE2 GLU A 42 29.701 -16.876 -9.261 1.00 1.00 O ATOM 0 H GLU A 42 31.657 -14.935 -12.049 1.00 1.00 H new ATOM 0 HA GLU A 42 33.642 -13.812 -10.271 1.00 1.00 H new ATOM 0 HB2 GLU A 42 33.043 -15.728 -8.845 1.00 1.00 H new ATOM 0 HB3 GLU A 42 31.630 -14.825 -9.356 1.00 1.00 H new ATOM 0 HG2 GLU A 42 32.236 -16.905 -11.313 1.00 1.00 H new ATOM 0 HG3 GLU A 42 32.127 -17.609 -9.712 1.00 1.00 H new ATOM 670 N GLY A 43 35.561 -14.864 -11.511 1.00 1.00 N ATOM 671 CA GLY A 43 36.783 -15.527 -11.935 1.00 1.00 C ATOM 672 C GLY A 43 37.857 -14.506 -12.315 1.00 1.00 C ATOM 673 O GLY A 43 38.951 -14.512 -11.753 1.00 1.00 O ATOM 0 H GLY A 43 35.607 -13.845 -11.507 1.00 1.00 H new ATOM 0 HA2 GLY A 43 37.151 -16.166 -11.133 1.00 1.00 H new ATOM 0 HA3 GLY A 43 36.573 -16.174 -12.787 1.00 1.00 H new ATOM 677 N HIS A 44 37.507 -13.652 -13.266 1.00 1.00 N ATOM 678 CA HIS A 44 38.427 -12.627 -13.727 1.00 1.00 C ATOM 679 C HIS A 44 38.241 -11.357 -12.895 1.00 1.00 C ATOM 680 O HIS A 44 37.194 -11.163 -12.279 1.00 1.00 O ATOM 681 CB HIS A 44 38.259 -12.382 -15.228 1.00 1.00 C ATOM 682 CG HIS A 44 37.019 -11.598 -15.587 1.00 1.00 C ATOM 683 ND1 HIS A 44 35.986 -12.131 -16.337 1.00 1.00 N ATOM 684 CD2 HIS A 44 36.659 -10.316 -15.291 1.00 1.00 C ATOM 685 CE1 HIS A 44 35.051 -11.204 -16.481 1.00 1.00 C ATOM 686 NE2 HIS A 44 35.470 -10.079 -15.832 1.00 1.00 N ATOM 0 H HIS A 44 36.598 -13.649 -13.730 1.00 1.00 H new ATOM 0 HA HIS A 44 39.454 -12.965 -13.585 1.00 1.00 H new ATOM 0 HB2 HIS A 44 39.134 -11.848 -15.599 1.00 1.00 H new ATOM 0 HB3 HIS A 44 38.230 -13.343 -15.742 1.00 1.00 H new ATOM 0 HD2 HIS A 44 37.242 -9.613 -14.714 1.00 1.00 H new ATOM 0 HE1 HIS A 44 34.121 -11.318 -17.018 1.00 1.00 H new ATOM 0 HE2 HIS A 44 34.955 -9.201 -15.772 1.00 1.00 H new ATOM 694 N GLN A 45 39.272 -10.526 -12.902 1.00 1.00 N ATOM 695 CA GLN A 45 39.235 -9.281 -12.155 1.00 1.00 C ATOM 696 C GLN A 45 38.993 -8.102 -13.101 1.00 1.00 C ATOM 697 O GLN A 45 39.028 -8.262 -14.320 1.00 1.00 O ATOM 698 CB GLN A 45 40.523 -9.084 -11.353 1.00 1.00 C ATOM 699 CG GLN A 45 41.022 -10.414 -10.783 1.00 1.00 C ATOM 700 CD GLN A 45 41.798 -10.196 -9.482 1.00 1.00 C ATOM 701 OE1 GLN A 45 41.399 -10.624 -8.412 1.00 1.00 O ATOM 702 NE2 GLN A 45 42.926 -9.508 -9.635 1.00 1.00 N ATOM 0 H GLN A 45 40.139 -10.691 -13.414 1.00 1.00 H new ATOM 0 HA GLN A 45 38.408 -9.330 -11.446 1.00 1.00 H new ATOM 0 HB2 GLN A 45 41.290 -8.647 -11.992 1.00 1.00 H new ATOM 0 HB3 GLN A 45 40.346 -8.379 -10.540 1.00 1.00 H new ATOM 0 HG2 GLN A 45 40.175 -11.076 -10.599 1.00 1.00 H new ATOM 0 HG3 GLN A 45 41.661 -10.910 -11.513 1.00 1.00 H new ATOM 0 HE21 GLN A 45 43.201 -9.179 -10.560 1.00 1.00 H new ATOM 0 HE22 GLN A 45 43.516 -9.310 -8.827 1.00 1.00 H new ATOM 711 N MET A 46 38.754 -6.944 -12.502 1.00 1.00 N ATOM 712 CA MET A 46 38.506 -5.739 -13.275 1.00 1.00 C ATOM 713 C MET A 46 39.682 -5.433 -14.205 1.00 1.00 C ATOM 714 O MET A 46 39.483 -5.042 -15.354 1.00 1.00 O ATOM 715 CB MET A 46 38.285 -4.560 -12.326 1.00 1.00 C ATOM 716 CG MET A 46 39.477 -4.386 -11.382 1.00 1.00 C ATOM 717 SD MET A 46 40.638 -3.219 -12.072 1.00 1.00 S ATOM 718 CE MET A 46 41.835 -3.153 -10.750 1.00 1.00 C ATOM 0 H MET A 46 38.727 -6.815 -11.491 1.00 1.00 H new ATOM 0 HA MET A 46 37.616 -5.897 -13.885 1.00 1.00 H new ATOM 0 HB2 MET A 46 38.137 -3.647 -12.903 1.00 1.00 H new ATOM 0 HB3 MET A 46 37.377 -4.721 -11.745 1.00 1.00 H new ATOM 0 HG2 MET A 46 39.132 -4.036 -10.409 1.00 1.00 H new ATOM 0 HG3 MET A 46 39.967 -5.346 -11.221 1.00 1.00 H new ATOM 0 HE1 MET A 46 42.671 -2.520 -11.047 1.00 1.00 H new ATOM 0 HE2 MET A 46 41.367 -2.741 -9.856 1.00 1.00 H new ATOM 0 HE3 MET A 46 42.199 -4.158 -10.538 1.00 1.00 H new ATOM 728 N LYS A 47 40.880 -5.624 -13.674 1.00 1.00 N ATOM 729 CA LYS A 47 42.088 -5.373 -14.442 1.00 1.00 C ATOM 730 C LYS A 47 42.185 -6.392 -15.579 1.00 1.00 C ATOM 731 O LYS A 47 42.895 -6.170 -16.559 1.00 1.00 O ATOM 732 CB LYS A 47 43.313 -5.357 -13.525 1.00 1.00 C ATOM 733 CG LYS A 47 44.452 -4.547 -14.147 1.00 1.00 C ATOM 734 CD LYS A 47 45.372 -5.444 -14.978 1.00 1.00 C ATOM 735 CE LYS A 47 46.761 -4.819 -15.124 1.00 1.00 C ATOM 736 NZ LYS A 47 46.697 -3.604 -15.966 1.00 1.00 N ATOM 0 H LYS A 47 41.041 -5.950 -12.721 1.00 1.00 H new ATOM 0 HA LYS A 47 42.049 -4.385 -14.901 1.00 1.00 H new ATOM 0 HB2 LYS A 47 43.043 -4.930 -12.559 1.00 1.00 H new ATOM 0 HB3 LYS A 47 43.647 -6.378 -13.340 1.00 1.00 H new ATOM 0 HG2 LYS A 47 44.040 -3.759 -14.777 1.00 1.00 H new ATOM 0 HG3 LYS A 47 45.028 -4.059 -13.361 1.00 1.00 H new ATOM 0 HD2 LYS A 47 45.457 -6.422 -14.504 1.00 1.00 H new ATOM 0 HD3 LYS A 47 44.936 -5.604 -15.964 1.00 1.00 H new ATOM 0 HE2 LYS A 47 47.158 -4.567 -14.141 1.00 1.00 H new ATOM 0 HE3 LYS A 47 47.446 -5.541 -15.568 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 47.655 -3.221 -16.097 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 46.291 -3.845 -16.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 46.100 -2.891 -15.501 1.00 1.00 H new ATOM 749 N ASP A 48 41.460 -7.489 -15.411 1.00 1.00 N ATOM 750 CA ASP A 48 41.456 -8.543 -16.411 1.00 1.00 C ATOM 751 C ASP A 48 40.053 -8.667 -17.009 1.00 1.00 C ATOM 752 O ASP A 48 39.737 -9.661 -17.661 1.00 1.00 O ATOM 753 CB ASP A 48 41.826 -9.892 -15.792 1.00 1.00 C ATOM 754 CG ASP A 48 42.837 -10.715 -16.592 1.00 1.00 C ATOM 755 OD1 ASP A 48 42.467 -11.471 -17.503 1.00 1.00 O ATOM 756 OD2 ASP A 48 44.069 -10.556 -16.243 1.00 1.00 O ATOM 0 H ASP A 48 40.872 -7.670 -14.598 1.00 1.00 H new ATOM 0 HA ASP A 48 42.188 -8.284 -17.176 1.00 1.00 H new ATOM 0 HB2 ASP A 48 42.230 -9.718 -14.794 1.00 1.00 H new ATOM 0 HB3 ASP A 48 40.917 -10.480 -15.670 1.00 1.00 H new ATOM 762 N CYS A 49 39.247 -7.644 -16.764 1.00 1.00 N ATOM 763 CA CYS A 49 37.885 -7.626 -17.270 1.00 1.00 C ATOM 764 C CYS A 49 37.934 -7.338 -18.772 1.00 1.00 C ATOM 765 O CYS A 49 38.258 -8.220 -19.566 1.00 1.00 O ATOM 766 CB CYS A 49 37.018 -6.611 -16.523 1.00 1.00 C ATOM 767 SG CYS A 49 35.364 -6.508 -17.301 1.00 1.00 S ATOM 0 H CYS A 49 39.511 -6.822 -16.222 1.00 1.00 H new ATOM 0 HA CYS A 49 37.419 -8.597 -17.102 1.00 1.00 H new ATOM 0 HB2 CYS A 49 36.920 -6.904 -15.478 1.00 1.00 H new ATOM 0 HB3 CYS A 49 37.497 -5.632 -16.536 1.00 1.00 H new ATOM 0 HG CYS A 49 34.463 -6.926 -16.462 1.00 1.00 H new