USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot 50:sc= 0.685 USER MOD Set 1.2: A 33 CYS SG : rot -49:sc= -0.423 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -7.91! C(o=-8.8!,f=-7.3!) USER MOD Set 1.4: A 49 CYS SG : rot 34:sc= -1.15 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 29 THR OG1 : rot 180:sc= -0.148 USER MOD Set 3.1: A 15 CYS SG : rot 150:sc= -2.3 USER MOD Set 3.2: A 20 CYS SG : rot 142:sc= 0.603 USER MOD Set 3.3: A 38 CYS SG : rot -134:sc= -0.717 USER MOD Set 3.4: A 41 HIS : no HD1:sc= -3.35! C(o=-5.8!,f=-7.3!) USER MOD Single : A 12 THR OG1 : rot 13:sc= 0.581 USER MOD Single : A 13 ASN : amide:sc= -7.04! C(o=-7!,f=-4.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.353 X(o=-0.35,f=-0.28) USER MOD Single : A 25 MET CE :methyl 172:sc= 0 (180deg=-0.0951) USER MOD Single : A 26 MET CE :methyl -157:sc= -0.159 (180deg=-1.09) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0967 K(o=-0.097,f=-0.6) USER MOD Single : A 40 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00196) USER MOD Single : A 43 HIS : no HD1:sc= -3.72! C(o=-3.7!,f=-5.1!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.285 -3.430 -6.054 1.00 0.00 N ATOM 152 CA THR A 12 -8.465 -2.498 -5.290 1.00 0.00 C ATOM 153 C THR A 12 -6.992 -2.883 -5.353 1.00 0.00 C ATOM 154 O THR A 12 -6.621 -4.010 -5.031 1.00 0.00 O ATOM 155 CB THR A 12 -8.906 -2.440 -3.815 1.00 0.00 C ATOM 156 OG1 THR A 12 -10.300 -2.750 -3.708 1.00 0.00 O ATOM 157 CG2 THR A 12 -8.641 -1.064 -3.225 1.00 0.00 C ATOM 0 HA THR A 12 -8.601 -1.515 -5.741 1.00 0.00 H new ATOM 0 HB THR A 12 -8.327 -3.175 -3.256 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.616 -3.131 -4.554 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.960 -1.047 -2.183 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.575 -0.843 -3.281 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.197 -0.314 -3.787 1.00 0.00 H new ATOM 165 N ASN A 13 -6.156 -1.937 -5.770 1.00 0.00 N ATOM 166 CA ASN A 13 -4.721 -2.178 -5.875 1.00 0.00 C ATOM 167 C ASN A 13 -4.083 -2.272 -4.493 1.00 0.00 C ATOM 168 O ASN A 13 -4.745 -2.070 -3.475 1.00 0.00 O ATOM 169 CB ASN A 13 -4.054 -1.063 -6.683 1.00 0.00 C ATOM 170 CG ASN A 13 -4.903 -0.609 -7.854 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.978 -1.284 -8.880 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.549 0.542 -7.705 1.00 0.00 N ATOM 0 H ASN A 13 -6.447 -0.998 -6.040 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.573 -3.128 -6.389 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.857 -0.213 -6.030 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.089 -1.412 -7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.136 0.899 -8.459 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.458 1.069 -6.837 1.00 0.00 H new ATOM 179 N LYS A 14 -2.791 -2.581 -4.464 1.00 0.00 N ATOM 180 CA LYS A 14 -2.060 -2.701 -3.208 1.00 0.00 C ATOM 181 C LYS A 14 -0.692 -2.033 -3.308 1.00 0.00 C ATOM 182 O LYS A 14 0.129 -2.399 -4.150 1.00 0.00 O ATOM 183 CB LYS A 14 -1.893 -4.174 -2.830 1.00 0.00 C ATOM 184 CG LYS A 14 -0.897 -4.405 -1.707 1.00 0.00 C ATOM 185 CD LYS A 14 -1.365 -3.772 -0.407 1.00 0.00 C ATOM 186 CE LYS A 14 -0.509 -4.216 0.769 1.00 0.00 C ATOM 187 NZ LYS A 14 -0.926 -5.550 1.285 1.00 0.00 N ATOM 0 H LYS A 14 -2.228 -2.753 -5.297 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.636 -2.196 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.862 -4.576 -2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.572 -4.732 -3.710 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.754 -5.476 -1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.071 -3.990 -1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.328 -2.686 -0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.405 -4.042 -0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.536 -4.255 0.463 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.580 -3.479 1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.319 -5.818 2.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.916 -5.506 1.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.835 -6.259 0.529 1.00 0.00 H new ATOM 201 N CYS A 15 -0.453 -1.052 -2.443 1.00 0.00 N ATOM 202 CA CYS A 15 0.815 -0.334 -2.433 1.00 0.00 C ATOM 203 C CYS A 15 1.989 -1.303 -2.324 1.00 0.00 C ATOM 204 O CYS A 15 1.897 -2.330 -1.653 1.00 0.00 O ATOM 205 CB CYS A 15 0.852 0.662 -1.272 1.00 0.00 C ATOM 206 SG CYS A 15 2.368 1.669 -1.203 1.00 0.00 S ATOM 0 H CYS A 15 -1.122 -0.737 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 15 0.903 0.210 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.009 1.326 -1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.749 0.115 -0.335 1.00 0.00 H new ATOM 0 HG CYS A 15 2.096 2.827 -0.679 1.00 0.00 H new ATOM 211 N GLU A 16 3.090 -0.967 -2.987 1.00 0.00 N ATOM 212 CA GLU A 16 4.281 -1.808 -2.965 1.00 0.00 C ATOM 213 C GLU A 16 5.237 -1.368 -1.859 1.00 0.00 C ATOM 214 O GLU A 16 6.427 -1.680 -1.893 1.00 0.00 O ATOM 215 CB GLU A 16 4.993 -1.759 -4.319 1.00 0.00 C ATOM 216 CG GLU A 16 4.260 -2.506 -5.419 1.00 0.00 C ATOM 217 CD GLU A 16 5.200 -3.077 -6.463 1.00 0.00 C ATOM 218 OE1 GLU A 16 6.035 -3.933 -6.106 1.00 0.00 O ATOM 219 OE2 GLU A 16 5.099 -2.667 -7.639 1.00 0.00 O ATOM 0 H GLU A 16 3.182 -0.119 -3.546 1.00 0.00 H new ATOM 0 HA GLU A 16 3.967 -2.833 -2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.116 -0.718 -4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.993 -2.179 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.678 -3.315 -4.978 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.553 -1.832 -5.902 1.00 0.00 H new ATOM 226 N ARG A 17 4.707 -0.641 -0.881 1.00 0.00 N ATOM 227 CA ARG A 17 5.512 -0.157 0.233 1.00 0.00 C ATOM 228 C ARG A 17 5.433 -1.115 1.418 1.00 0.00 C ATOM 229 O ARG A 17 4.433 -1.150 2.135 1.00 0.00 O ATOM 230 CB ARG A 17 5.045 1.237 0.659 1.00 0.00 C ATOM 231 CG ARG A 17 5.772 1.775 1.881 1.00 0.00 C ATOM 232 CD ARG A 17 7.161 2.280 1.526 1.00 0.00 C ATOM 233 NE ARG A 17 8.142 1.199 1.482 1.00 0.00 N ATOM 234 CZ ARG A 17 9.444 1.380 1.674 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.919 2.593 1.922 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.274 0.346 1.619 1.00 0.00 N ATOM 0 H ARG A 17 3.723 -0.374 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 17 6.549 -0.101 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.187 1.928 -0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.976 1.205 0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.192 2.585 2.324 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.850 0.990 2.634 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.129 2.780 0.558 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.474 3.024 2.258 1.00 0.00 H new ATOM 0 HE ARG A 17 7.809 0.253 1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.284 3.390 1.966 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.919 2.729 2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.912 -0.589 1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.274 0.486 1.767 1.00 0.00 H new ATOM 250 N ALA A 18 6.493 -1.892 1.616 1.00 0.00 N ATOM 251 CA ALA A 18 6.544 -2.849 2.714 1.00 0.00 C ATOM 252 C ALA A 18 5.857 -2.296 3.958 1.00 0.00 C ATOM 253 O ALA A 18 4.835 -2.821 4.399 1.00 0.00 O ATOM 254 CB ALA A 18 7.987 -3.217 3.026 1.00 0.00 C ATOM 0 H ALA A 18 7.328 -1.877 1.030 1.00 0.00 H new ATOM 0 HA ALA A 18 6.009 -3.747 2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.010 -3.932 3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.448 -3.662 2.144 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.538 -2.320 3.310 1.00 0.00 H new ATOM 260 N GLY A 19 6.425 -1.233 4.519 1.00 0.00 N ATOM 261 CA GLY A 19 5.853 -0.627 5.707 1.00 0.00 C ATOM 262 C GLY A 19 4.606 0.180 5.404 1.00 0.00 C ATOM 263 O GLY A 19 4.467 1.316 5.858 1.00 0.00 O ATOM 0 H GLY A 19 7.271 -0.781 4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.610 -1.407 6.428 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.596 0.020 6.175 1.00 0.00 H new ATOM 267 N CYS A 20 3.697 -0.406 4.632 1.00 0.00 N ATOM 268 CA CYS A 20 2.456 0.266 4.266 1.00 0.00 C ATOM 269 C CYS A 20 1.295 -0.724 4.218 1.00 0.00 C ATOM 270 O CYS A 20 1.469 -1.883 3.841 1.00 0.00 O ATOM 271 CB CYS A 20 2.607 0.958 2.910 1.00 0.00 C ATOM 272 SG CYS A 20 1.351 2.235 2.583 1.00 0.00 S ATOM 0 H CYS A 20 3.797 -1.346 4.248 1.00 0.00 H new ATOM 0 HA CYS A 20 2.240 1.016 5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.596 1.414 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.558 0.206 2.123 1.00 0.00 H new ATOM 0 HG CYS A 20 1.899 3.231 1.953 1.00 0.00 H new ATOM 277 N ARG A 21 0.112 -0.258 4.602 1.00 0.00 N ATOM 278 CA ARG A 21 -1.078 -1.102 4.604 1.00 0.00 C ATOM 279 C ARG A 21 -2.256 -0.382 3.954 1.00 0.00 C ATOM 280 O ARG A 21 -3.408 -0.593 4.331 1.00 0.00 O ATOM 281 CB ARG A 21 -1.439 -1.507 6.034 1.00 0.00 C ATOM 282 CG ARG A 21 -1.666 -0.325 6.963 1.00 0.00 C ATOM 283 CD ARG A 21 -1.461 -0.714 8.419 1.00 0.00 C ATOM 284 NE ARG A 21 -1.152 0.443 9.255 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.079 1.223 9.801 1.00 0.00 C ATOM 286 NH1 ARG A 21 -3.365 0.972 9.599 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.719 2.257 10.551 1.00 0.00 N ATOM 0 H ARG A 21 -0.049 0.699 4.916 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.858 -1.999 4.025 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.340 -2.120 6.013 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.641 -2.129 6.439 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.982 0.482 6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.677 0.058 6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.360 -1.203 8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.651 -1.440 8.490 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.172 0.664 9.429 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.645 0.178 9.023 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.074 1.573 10.020 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.731 2.453 10.708 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.431 2.856 10.970 1.00 0.00 H new ATOM 301 N GLN A 22 -1.957 0.469 2.978 1.00 0.00 N ATOM 302 CA GLN A 22 -2.992 1.221 2.277 1.00 0.00 C ATOM 303 C GLN A 22 -3.513 0.440 1.075 1.00 0.00 C ATOM 304 O GLN A 22 -2.788 -0.357 0.479 1.00 0.00 O ATOM 305 CB GLN A 22 -2.448 2.576 1.823 1.00 0.00 C ATOM 306 CG GLN A 22 -2.662 3.689 2.837 1.00 0.00 C ATOM 307 CD GLN A 22 -4.129 3.953 3.112 1.00 0.00 C ATOM 308 OE1 GLN A 22 -4.821 4.577 2.307 1.00 0.00 O ATOM 309 NE2 GLN A 22 -4.612 3.478 4.255 1.00 0.00 N ATOM 0 H GLN A 22 -1.008 0.655 2.655 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.819 1.383 2.968 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.381 2.480 1.621 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.927 2.854 0.884 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.163 3.427 3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.194 4.603 2.472 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.002 2.966 4.893 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.593 3.625 4.495 1.00 0.00 H new ATOM 318 N ARG A 23 -4.774 0.673 0.726 1.00 0.00 N ATOM 319 CA ARG A 23 -5.392 -0.010 -0.404 1.00 0.00 C ATOM 320 C ARG A 23 -6.113 0.983 -1.312 1.00 0.00 C ATOM 321 O ARG A 23 -7.342 1.038 -1.333 1.00 0.00 O ATOM 322 CB ARG A 23 -6.376 -1.072 0.091 1.00 0.00 C ATOM 323 CG ARG A 23 -5.703 -2.266 0.748 1.00 0.00 C ATOM 324 CD ARG A 23 -6.709 -3.136 1.485 1.00 0.00 C ATOM 325 NE ARG A 23 -7.372 -2.412 2.566 1.00 0.00 N ATOM 326 CZ ARG A 23 -7.865 -3.001 3.650 1.00 0.00 C ATOM 327 NH1 ARG A 23 -7.770 -4.315 3.797 1.00 0.00 N ATOM 328 NH2 ARG A 23 -8.453 -2.274 4.591 1.00 0.00 N ATOM 0 H ARG A 23 -5.387 1.329 1.209 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.603 -0.495 -0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.063 -0.615 0.804 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.975 -1.421 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.193 -2.860 -0.010 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.941 -1.918 1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.457 -3.501 0.781 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.202 -4.011 1.892 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.461 -1.399 2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.317 -4.877 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.150 -4.764 4.631 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.527 -1.262 4.482 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.831 -2.727 5.423 1.00 0.00 H new ATOM 342 N GLU A 24 -5.339 1.764 -2.058 1.00 0.00 N ATOM 343 CA GLU A 24 -5.904 2.756 -2.966 1.00 0.00 C ATOM 344 C GLU A 24 -6.798 2.091 -4.009 1.00 0.00 C ATOM 345 O GLU A 24 -6.433 1.073 -4.596 1.00 0.00 O ATOM 346 CB GLU A 24 -4.788 3.540 -3.659 1.00 0.00 C ATOM 347 CG GLU A 24 -4.299 4.737 -2.862 1.00 0.00 C ATOM 348 CD GLU A 24 -5.293 5.882 -2.861 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.967 6.085 -3.893 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.398 6.576 -1.827 1.00 0.00 O ATOM 0 H GLU A 24 -4.320 1.730 -2.052 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.511 3.445 -2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.948 2.871 -3.846 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.145 3.882 -4.630 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.103 4.430 -1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.352 5.083 -3.277 1.00 0.00 H new ATOM 357 N MET A 25 -7.970 2.675 -4.233 1.00 0.00 N ATOM 358 CA MET A 25 -8.916 2.140 -5.206 1.00 0.00 C ATOM 359 C MET A 25 -8.365 2.260 -6.623 1.00 0.00 C ATOM 360 O MET A 25 -8.591 1.388 -7.462 1.00 0.00 O ATOM 361 CB MET A 25 -10.255 2.874 -5.103 1.00 0.00 C ATOM 362 CG MET A 25 -11.418 2.103 -5.708 1.00 0.00 C ATOM 363 SD MET A 25 -13.019 2.806 -5.269 1.00 0.00 S ATOM 364 CE MET A 25 -12.947 4.376 -6.128 1.00 0.00 C ATOM 0 H MET A 25 -8.288 3.518 -3.755 1.00 0.00 H new ATOM 0 HA MET A 25 -9.070 1.084 -4.984 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.470 3.076 -4.054 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.170 3.839 -5.602 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.316 2.091 -6.793 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.376 1.067 -5.372 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.919 4.866 -6.072 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.193 5.011 -5.663 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.686 4.208 -7.173 1.00 0.00 H new ATOM 374 N MET A 26 -7.641 3.343 -6.882 1.00 0.00 N ATOM 375 CA MET A 26 -7.057 3.575 -8.198 1.00 0.00 C ATOM 376 C MET A 26 -5.613 3.085 -8.246 1.00 0.00 C ATOM 377 O MET A 26 -4.908 3.099 -7.237 1.00 0.00 O ATOM 378 CB MET A 26 -7.114 5.063 -8.551 1.00 0.00 C ATOM 379 CG MET A 26 -6.441 5.957 -7.522 1.00 0.00 C ATOM 380 SD MET A 26 -7.574 6.505 -6.231 1.00 0.00 S ATOM 381 CE MET A 26 -7.204 8.256 -6.176 1.00 0.00 C ATOM 0 H MET A 26 -7.444 4.074 -6.198 1.00 0.00 H new ATOM 0 HA MET A 26 -7.638 3.013 -8.929 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.639 5.217 -9.520 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.156 5.364 -8.655 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.610 5.418 -7.066 1.00 0.00 H new ATOM 0 HG3 MET A 26 -6.019 6.828 -8.024 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.489 8.658 -5.204 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.136 8.407 -6.332 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.761 8.770 -6.959 1.00 0.00 H new ATOM 391 N LYS A 27 -5.179 2.650 -9.425 1.00 0.00 N ATOM 392 CA LYS A 27 -3.820 2.156 -9.605 1.00 0.00 C ATOM 393 C LYS A 27 -2.845 3.310 -9.816 1.00 0.00 C ATOM 394 O LYS A 27 -2.934 4.039 -10.804 1.00 0.00 O ATOM 395 CB LYS A 27 -3.757 1.198 -10.797 1.00 0.00 C ATOM 396 CG LYS A 27 -2.342 0.868 -11.239 1.00 0.00 C ATOM 397 CD LYS A 27 -2.322 0.247 -12.626 1.00 0.00 C ATOM 398 CE LYS A 27 -1.039 0.587 -13.370 1.00 0.00 C ATOM 399 NZ LYS A 27 0.025 -0.427 -13.132 1.00 0.00 N ATOM 0 H LYS A 27 -5.750 2.630 -10.270 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.532 1.621 -8.700 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.272 0.273 -10.537 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.297 1.639 -11.635 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.738 1.775 -11.237 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.888 0.181 -10.525 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.420 -0.835 -12.543 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.180 0.602 -13.197 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.245 0.653 -14.438 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.684 1.567 -13.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.883 -0.160 -13.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.240 -0.472 -12.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.304 -1.358 -13.458 1.00 0.00 H new ATOM 413 N LEU A 28 -1.913 3.469 -8.882 1.00 0.00 N ATOM 414 CA LEU A 28 -0.920 4.534 -8.966 1.00 0.00 C ATOM 415 C LEU A 28 0.484 3.958 -9.118 1.00 0.00 C ATOM 416 O LEU A 28 0.986 3.272 -8.227 1.00 0.00 O ATOM 417 CB LEU A 28 -0.987 5.420 -7.721 1.00 0.00 C ATOM 418 CG LEU A 28 -2.254 6.263 -7.565 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.546 6.520 -6.095 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.117 7.576 -8.321 1.00 0.00 C ATOM 0 H LEU A 28 -1.825 2.874 -8.058 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.143 5.137 -9.846 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.887 4.784 -6.841 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.127 6.090 -7.730 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.091 5.708 -7.989 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.451 7.121 -6.003 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.688 5.570 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.709 7.054 -5.646 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.027 8.163 -8.199 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.269 8.136 -7.927 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.956 7.371 -9.380 1.00 0.00 H new ATOM 432 N THR A 29 1.116 4.243 -10.253 1.00 0.00 N ATOM 433 CA THR A 29 2.462 3.754 -10.522 1.00 0.00 C ATOM 434 C THR A 29 3.472 4.896 -10.517 1.00 0.00 C ATOM 435 O THR A 29 3.174 6.004 -10.963 1.00 0.00 O ATOM 436 CB THR A 29 2.535 3.025 -11.877 1.00 0.00 C ATOM 437 OG1 THR A 29 1.457 2.089 -11.988 1.00 0.00 O ATOM 438 CG2 THR A 29 3.863 2.298 -12.029 1.00 0.00 C ATOM 0 H THR A 29 0.716 4.810 -11.001 1.00 0.00 H new ATOM 0 HA THR A 29 2.708 3.051 -9.726 1.00 0.00 H new ATOM 0 HB THR A 29 2.453 3.768 -12.670 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.509 1.631 -12.853 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.892 1.791 -12.993 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.680 3.017 -11.973 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.970 1.565 -11.230 1.00 0.00 H new ATOM 446 N CYS A 30 4.669 4.618 -10.011 1.00 0.00 N ATOM 447 CA CYS A 30 5.725 5.622 -9.948 1.00 0.00 C ATOM 448 C CYS A 30 6.176 6.025 -11.348 1.00 0.00 C ATOM 449 O CYS A 30 5.851 5.360 -12.331 1.00 0.00 O ATOM 450 CB CYS A 30 6.916 5.090 -9.149 1.00 0.00 C ATOM 451 SG CYS A 30 8.127 6.367 -8.679 1.00 0.00 S ATOM 0 H CYS A 30 4.932 3.706 -9.639 1.00 0.00 H new ATOM 0 HA CYS A 30 5.325 6.503 -9.447 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.546 4.605 -8.245 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.422 4.324 -9.737 1.00 0.00 H new ATOM 0 HG CYS A 30 7.509 7.370 -8.129 1.00 0.00 H new ATOM 456 N GLU A 31 6.928 7.119 -11.430 1.00 0.00 N ATOM 457 CA GLU A 31 7.423 7.611 -12.710 1.00 0.00 C ATOM 458 C GLU A 31 8.886 7.225 -12.912 1.00 0.00 C ATOM 459 O GLU A 31 9.402 7.271 -14.029 1.00 0.00 O ATOM 460 CB GLU A 31 7.269 9.131 -12.792 1.00 0.00 C ATOM 461 CG GLU A 31 8.170 9.779 -13.830 1.00 0.00 C ATOM 462 CD GLU A 31 7.588 11.063 -14.388 1.00 0.00 C ATOM 463 OE1 GLU A 31 6.894 11.777 -13.635 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.827 11.353 -15.579 1.00 0.00 O ATOM 0 H GLU A 31 7.207 7.681 -10.626 1.00 0.00 H new ATOM 0 HA GLU A 31 6.831 7.150 -13.501 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.231 9.371 -13.024 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.485 9.563 -11.815 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.141 9.989 -13.382 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.341 9.077 -14.646 1.00 0.00 H new ATOM 471 N ARG A 32 9.547 6.845 -11.824 1.00 0.00 N ATOM 472 CA ARG A 32 10.950 6.453 -11.880 1.00 0.00 C ATOM 473 C ARG A 32 11.091 4.934 -11.865 1.00 0.00 C ATOM 474 O ARG A 32 11.650 4.342 -12.788 1.00 0.00 O ATOM 475 CB ARG A 32 11.719 7.060 -10.705 1.00 0.00 C ATOM 476 CG ARG A 32 11.759 8.579 -10.722 1.00 0.00 C ATOM 477 CD ARG A 32 12.583 9.128 -9.568 1.00 0.00 C ATOM 478 NE ARG A 32 14.017 8.972 -9.796 1.00 0.00 N ATOM 479 CZ ARG A 32 14.754 9.852 -10.464 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.196 10.944 -10.967 1.00 0.00 N ATOM 481 NH2 ARG A 32 16.054 9.640 -10.630 1.00 0.00 N ATOM 0 H ARG A 32 9.133 6.800 -10.893 1.00 0.00 H new ATOM 0 HA ARG A 32 11.370 6.830 -12.813 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.263 6.728 -9.773 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.740 6.678 -10.714 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.180 8.922 -11.667 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.744 8.971 -10.664 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.351 10.184 -9.427 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.304 8.615 -8.648 1.00 0.00 H new ATOM 0 HE ARG A 32 14.477 8.142 -9.422 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.198 11.111 -10.842 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.765 11.618 -11.479 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.487 8.801 -10.244 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.620 10.316 -11.143 1.00 0.00 H new ATOM 495 N CYS A 33 10.581 4.309 -10.809 1.00 0.00 N ATOM 496 CA CYS A 33 10.651 2.859 -10.671 1.00 0.00 C ATOM 497 C CYS A 33 9.462 2.190 -11.355 1.00 0.00 C ATOM 498 O CYS A 33 9.497 0.997 -11.657 1.00 0.00 O ATOM 499 CB CYS A 33 10.689 2.467 -9.192 1.00 0.00 C ATOM 500 SG CYS A 33 9.313 3.143 -8.209 1.00 0.00 S ATOM 0 H CYS A 33 10.115 4.784 -10.036 1.00 0.00 H new ATOM 0 HA CYS A 33 11.566 2.517 -11.154 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.677 1.380 -9.115 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.631 2.807 -8.761 1.00 0.00 H new ATOM 0 HG CYS A 33 9.195 4.416 -8.446 1.00 0.00 H new ATOM 505 N SER A 34 8.411 2.967 -11.597 1.00 0.00 N ATOM 506 CA SER A 34 7.210 2.450 -12.242 1.00 0.00 C ATOM 507 C SER A 34 6.568 1.354 -11.397 1.00 0.00 C ATOM 508 O SER A 34 6.111 0.338 -11.921 1.00 0.00 O ATOM 509 CB SER A 34 7.546 1.907 -13.632 1.00 0.00 C ATOM 510 OG SER A 34 7.802 2.962 -14.543 1.00 0.00 O ATOM 0 H SER A 34 8.367 3.957 -11.356 1.00 0.00 H new ATOM 0 HA SER A 34 6.499 3.270 -12.342 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.418 1.256 -13.571 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.719 1.299 -13.998 1.00 0.00 H new ATOM 0 HG SER A 34 8.016 2.589 -15.424 1.00 0.00 H new ATOM 516 N ARG A 35 6.539 1.567 -10.085 1.00 0.00 N ATOM 517 CA ARG A 35 5.956 0.597 -9.166 1.00 0.00 C ATOM 518 C ARG A 35 4.651 1.124 -8.577 1.00 0.00 C ATOM 519 O ARG A 35 4.434 2.332 -8.504 1.00 0.00 O ATOM 520 CB ARG A 35 6.941 0.272 -8.042 1.00 0.00 C ATOM 521 CG ARG A 35 8.105 -0.599 -8.485 1.00 0.00 C ATOM 522 CD ARG A 35 8.939 -1.059 -7.299 1.00 0.00 C ATOM 523 NE ARG A 35 9.748 0.024 -6.746 1.00 0.00 N ATOM 524 CZ ARG A 35 10.628 -0.144 -5.765 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.813 -1.344 -5.234 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.326 0.891 -5.315 1.00 0.00 N ATOM 0 H ARG A 35 6.912 2.403 -9.635 1.00 0.00 H new ATOM 0 HA ARG A 35 5.741 -0.313 -9.725 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.331 1.203 -7.632 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.407 -0.232 -7.237 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.727 -1.468 -9.024 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.734 -0.042 -9.180 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.281 -1.452 -6.524 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.590 -1.876 -7.609 1.00 0.00 H new ATOM 0 HE ARG A 35 9.631 0.960 -7.134 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.279 -2.142 -5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.489 -1.470 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.187 1.816 -5.722 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.002 0.762 -4.562 1.00 0.00 H new ATOM 540 N ASN A 36 3.784 0.207 -8.158 1.00 0.00 N ATOM 541 CA ASN A 36 2.499 0.579 -7.577 1.00 0.00 C ATOM 542 C ASN A 36 2.676 1.096 -6.153 1.00 0.00 C ATOM 543 O ASN A 36 3.465 0.555 -5.377 1.00 0.00 O ATOM 544 CB ASN A 36 1.548 -0.620 -7.581 1.00 0.00 C ATOM 545 CG ASN A 36 0.096 -0.206 -7.435 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.599 0.023 -8.425 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.368 -0.108 -6.194 1.00 0.00 N ATOM 0 H ASN A 36 3.948 -0.798 -8.210 1.00 0.00 H new ATOM 0 HA ASN A 36 2.071 1.376 -8.184 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.673 -1.176 -8.510 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.814 -1.294 -6.767 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.337 0.167 -6.032 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.245 -0.308 -5.403 1.00 0.00 H new ATOM 554 N PHE A 37 1.937 2.148 -5.815 1.00 0.00 N ATOM 555 CA PHE A 37 2.012 2.739 -4.484 1.00 0.00 C ATOM 556 C PHE A 37 0.738 3.515 -4.161 1.00 0.00 C ATOM 557 O PHE A 37 -0.141 3.668 -5.009 1.00 0.00 O ATOM 558 CB PHE A 37 3.226 3.665 -4.382 1.00 0.00 C ATOM 559 CG PHE A 37 4.528 2.983 -4.691 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.998 1.960 -3.884 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.281 3.364 -5.790 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.196 1.331 -4.166 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.480 2.739 -6.077 1.00 0.00 C ATOM 564 CZ PHE A 37 6.937 1.720 -5.264 1.00 0.00 C ATOM 0 H PHE A 37 1.280 2.608 -6.444 1.00 0.00 H new ATOM 0 HA PHE A 37 2.118 1.931 -3.760 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.092 4.503 -5.067 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.273 4.080 -3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.422 1.650 -3.025 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.927 4.159 -6.430 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.552 0.536 -3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 37 7.059 3.047 -6.935 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.872 1.228 -5.487 1.00 0.00 H new ATOM 574 N CYS A 38 0.646 4.001 -2.928 1.00 0.00 N ATOM 575 CA CYS A 38 -0.520 4.760 -2.490 1.00 0.00 C ATOM 576 C CYS A 38 -0.239 6.260 -2.530 1.00 0.00 C ATOM 577 O CYS A 38 0.903 6.692 -2.371 1.00 0.00 O ATOM 578 CB CYS A 38 -0.924 4.343 -1.075 1.00 0.00 C ATOM 579 SG CYS A 38 0.293 4.785 0.207 1.00 0.00 S ATOM 0 H CYS A 38 1.365 3.883 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.341 4.544 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.879 4.808 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.080 3.264 -1.056 1.00 0.00 H new ATOM 0 HG CYS A 38 0.489 3.765 0.989 1.00 0.00 H new ATOM 584 N ILE A 39 -1.288 7.047 -2.742 1.00 0.00 N ATOM 585 CA ILE A 39 -1.155 8.497 -2.801 1.00 0.00 C ATOM 586 C ILE A 39 -0.122 8.996 -1.796 1.00 0.00 C ATOM 587 O ILE A 39 0.627 9.933 -2.071 1.00 0.00 O ATOM 588 CB ILE A 39 -2.499 9.198 -2.529 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.439 9.027 -3.724 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.276 10.673 -2.229 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.851 9.496 -3.454 1.00 0.00 C ATOM 0 H ILE A 39 -2.240 6.705 -2.876 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.825 8.742 -3.810 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.963 8.737 -1.657 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.038 9.579 -4.574 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.463 7.975 -4.010 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.235 11.155 -2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.639 10.773 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.794 11.149 -3.083 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.461 9.345 -4.344 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.271 8.927 -2.625 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.840 10.555 -3.198 1.00 0.00 H new ATOM 603 N LYS A 40 -0.086 8.361 -0.629 1.00 0.00 N ATOM 604 CA LYS A 40 0.857 8.736 0.418 1.00 0.00 C ATOM 605 C LYS A 40 2.290 8.433 -0.006 1.00 0.00 C ATOM 606 O LYS A 40 3.195 9.242 0.205 1.00 0.00 O ATOM 607 CB LYS A 40 0.530 7.995 1.717 1.00 0.00 C ATOM 608 CG LYS A 40 -0.437 8.744 2.618 1.00 0.00 C ATOM 609 CD LYS A 40 -1.881 8.405 2.289 1.00 0.00 C ATOM 610 CE LYS A 40 -2.240 6.998 2.742 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.733 6.976 4.147 1.00 0.00 N ATOM 0 H LYS A 40 -0.700 7.584 -0.385 1.00 0.00 H new ATOM 0 HA LYS A 40 0.766 9.809 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.106 7.021 1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.455 7.812 2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.232 8.496 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.280 9.817 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.544 9.124 2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.041 8.495 1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.005 6.588 2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.365 6.354 2.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.951 5.997 4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.000 7.359 4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.593 7.556 4.222 1.00 0.00 H new ATOM 625 N HIS A 41 2.490 7.264 -0.607 1.00 0.00 N ATOM 626 CA HIS A 41 3.814 6.856 -1.063 1.00 0.00 C ATOM 627 C HIS A 41 3.904 6.905 -2.585 1.00 0.00 C ATOM 628 O HIS A 41 4.790 6.296 -3.184 1.00 0.00 O ATOM 629 CB HIS A 41 4.135 5.445 -0.567 1.00 0.00 C ATOM 630 CG HIS A 41 4.149 5.324 0.926 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.686 4.211 1.595 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.577 6.183 1.880 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.826 4.392 2.896 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.365 5.581 3.095 1.00 0.00 N ATOM 0 H HIS A 41 1.753 6.583 -0.789 1.00 0.00 H new ATOM 0 HA HIS A 41 4.544 7.553 -0.651 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.400 4.750 -0.973 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.107 5.144 -0.957 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.006 7.161 1.716 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.547 3.688 3.666 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.588 5.986 4.004 1.00 0.00 H new ATOM 642 N ARG A 42 2.980 7.634 -3.204 1.00 0.00 N ATOM 643 CA ARG A 42 2.954 7.761 -4.656 1.00 0.00 C ATOM 644 C ARG A 42 4.130 8.599 -5.149 1.00 0.00 C ATOM 645 O ARG A 42 4.654 8.371 -6.240 1.00 0.00 O ATOM 646 CB ARG A 42 1.637 8.393 -5.110 1.00 0.00 C ATOM 647 CG ARG A 42 1.737 9.119 -6.442 1.00 0.00 C ATOM 648 CD ARG A 42 1.938 8.145 -7.593 1.00 0.00 C ATOM 649 NE ARG A 42 2.614 8.770 -8.726 1.00 0.00 N ATOM 650 CZ ARG A 42 2.065 9.718 -9.478 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.838 10.148 -9.217 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.744 10.238 -10.493 1.00 0.00 N ATOM 0 H ARG A 42 2.240 8.145 -2.722 1.00 0.00 H new ATOM 0 HA ARG A 42 3.037 6.762 -5.085 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.878 7.615 -5.186 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.299 9.095 -4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.830 9.700 -6.610 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.567 9.825 -6.412 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.522 7.292 -7.248 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.971 7.760 -7.915 1.00 0.00 H new ATOM 0 HE ARG A 42 3.560 8.462 -8.953 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.313 9.751 -8.438 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.419 10.876 -9.796 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.688 9.910 -10.696 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.322 10.966 -11.070 1.00 0.00 H new ATOM 666 N HIS A 43 4.539 9.571 -4.340 1.00 0.00 N ATOM 667 CA HIS A 43 5.653 10.443 -4.694 1.00 0.00 C ATOM 668 C HIS A 43 6.988 9.763 -4.408 1.00 0.00 C ATOM 669 O HIS A 43 7.147 9.044 -3.421 1.00 0.00 O ATOM 670 CB HIS A 43 5.562 11.760 -3.922 1.00 0.00 C ATOM 671 CG HIS A 43 6.037 12.946 -4.704 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.324 13.433 -4.625 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.388 13.743 -5.585 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.447 14.479 -5.423 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.286 14.688 -6.017 1.00 0.00 N ATOM 0 H HIS A 43 4.116 9.775 -3.435 1.00 0.00 H new ATOM 0 HA HIS A 43 5.594 10.652 -5.762 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.527 11.924 -3.621 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.151 11.678 -3.008 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.356 13.653 -5.891 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.344 15.063 -5.565 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.088 15.431 -6.688 1.00 0.00 H new ATOM 683 N PRO A 44 7.971 9.993 -5.291 1.00 0.00 N ATOM 684 CA PRO A 44 9.310 9.411 -5.154 1.00 0.00 C ATOM 685 C PRO A 44 10.086 10.009 -3.986 1.00 0.00 C ATOM 686 O PRO A 44 11.256 9.687 -3.774 1.00 0.00 O ATOM 687 CB PRO A 44 9.986 9.762 -6.482 1.00 0.00 C ATOM 688 CG PRO A 44 9.274 10.980 -6.959 1.00 0.00 C ATOM 689 CD PRO A 44 7.852 10.839 -6.490 1.00 0.00 C ATOM 0 HA PRO A 44 9.271 8.341 -4.949 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.050 9.953 -6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.898 8.946 -7.199 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.731 11.883 -6.554 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.321 11.059 -8.045 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.408 11.807 -6.257 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.223 10.374 -7.249 1.00 0.00 H new ATOM 697 N LEU A 45 9.428 10.881 -3.230 1.00 0.00 N ATOM 698 CA LEU A 45 10.056 11.525 -2.081 1.00 0.00 C ATOM 699 C LEU A 45 9.565 10.908 -0.775 1.00 0.00 C ATOM 700 O LEU A 45 10.252 10.962 0.245 1.00 0.00 O ATOM 701 CB LEU A 45 9.765 13.026 -2.090 1.00 0.00 C ATOM 702 CG LEU A 45 10.554 13.857 -3.103 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.004 15.273 -3.177 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.032 13.875 -2.742 1.00 0.00 C ATOM 0 H LEU A 45 8.460 11.158 -3.392 1.00 0.00 H new ATOM 0 HA LEU A 45 11.133 11.370 -2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.702 13.168 -2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.964 13.420 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 45 10.446 13.396 -4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.578 15.849 -3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.959 15.242 -3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.081 15.745 -2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.578 14.471 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.159 14.311 -1.751 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.419 12.856 -2.742 1.00 0.00 H new ATOM 716 N ASP A 46 8.374 10.321 -0.815 1.00 0.00 N ATOM 717 CA ASP A 46 7.793 9.690 0.364 1.00 0.00 C ATOM 718 C ASP A 46 7.844 8.170 0.248 1.00 0.00 C ATOM 719 O ASP A 46 6.997 7.466 0.799 1.00 0.00 O ATOM 720 CB ASP A 46 6.347 10.151 0.554 1.00 0.00 C ATOM 721 CG ASP A 46 6.257 11.546 1.143 1.00 0.00 C ATOM 722 OD1 ASP A 46 7.065 12.411 0.746 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.377 11.772 2.000 1.00 0.00 O ATOM 0 H ASP A 46 7.792 10.269 -1.651 1.00 0.00 H new ATOM 0 HA ASP A 46 8.379 9.990 1.233 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.833 10.132 -0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.828 9.450 1.207 1.00 0.00 H new ATOM 728 N HIS A 47 8.842 7.669 -0.473 1.00 0.00 N ATOM 729 CA HIS A 47 9.003 6.232 -0.662 1.00 0.00 C ATOM 730 C HIS A 47 10.382 5.910 -1.230 1.00 0.00 C ATOM 731 O HIS A 47 10.824 6.526 -2.199 1.00 0.00 O ATOM 732 CB HIS A 47 7.916 5.693 -1.593 1.00 0.00 C ATOM 733 CG HIS A 47 8.303 5.715 -3.040 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.612 6.433 -3.993 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.317 5.102 -3.694 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.183 6.259 -5.171 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.221 5.456 -5.017 1.00 0.00 N ATOM 0 H HIS A 47 9.551 8.237 -0.936 1.00 0.00 H new ATOM 0 HA HIS A 47 8.909 5.750 0.311 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.677 4.669 -1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.009 6.282 -1.459 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.789 7.008 -3.816 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.063 4.455 -3.257 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.857 6.698 -6.102 1.00 0.00 H new ATOM 745 N ASP A 48 11.056 4.941 -0.619 1.00 0.00 N ATOM 746 CA ASP A 48 12.385 4.537 -1.064 1.00 0.00 C ATOM 747 C ASP A 48 12.372 4.163 -2.543 1.00 0.00 C ATOM 748 O ASP A 48 12.160 3.003 -2.899 1.00 0.00 O ATOM 749 CB ASP A 48 12.888 3.357 -0.231 1.00 0.00 C ATOM 750 CG ASP A 48 13.239 3.759 1.188 1.00 0.00 C ATOM 751 OD1 ASP A 48 14.083 4.664 1.356 1.00 0.00 O ATOM 752 OD2 ASP A 48 12.672 3.168 2.131 1.00 0.00 O ATOM 0 H ASP A 48 10.704 4.421 0.185 1.00 0.00 H new ATOM 0 HA ASP A 48 13.060 5.382 -0.927 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.123 2.581 -0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.766 2.925 -0.711 1.00 0.00 H new ATOM 757 N CYS A 49 12.600 5.152 -3.400 1.00 0.00 N ATOM 758 CA CYS A 49 12.613 4.928 -4.841 1.00 0.00 C ATOM 759 C CYS A 49 13.906 4.241 -5.272 1.00 0.00 C ATOM 760 O CYS A 49 14.951 4.413 -4.646 1.00 0.00 O ATOM 761 CB CYS A 49 12.454 6.255 -5.586 1.00 0.00 C ATOM 762 SG CYS A 49 11.859 6.080 -7.299 1.00 0.00 S ATOM 0 H CYS A 49 12.778 6.117 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 49 11.775 4.277 -5.091 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.759 6.888 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.414 6.770 -5.597 1.00 0.00 H new ATOM 0 HG CYS A 49 11.031 5.080 -7.371 1.00 0.00 H new ATOM 767 N SER A 50 13.825 3.463 -6.347 1.00 0.00 N ATOM 768 CA SER A 50 14.987 2.747 -6.861 1.00 0.00 C ATOM 769 C SER A 50 15.385 3.274 -8.236 1.00 0.00 C ATOM 770 O SER A 50 16.558 3.537 -8.497 1.00 0.00 O ATOM 771 CB SER A 50 14.694 1.248 -6.942 1.00 0.00 C ATOM 772 OG SER A 50 15.877 0.509 -7.192 1.00 0.00 O ATOM 0 H SER A 50 12.968 3.313 -6.879 1.00 0.00 H new ATOM 0 HA SER A 50 15.817 2.911 -6.174 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.242 0.912 -6.009 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.969 1.058 -7.734 1.00 0.00 H new ATOM 0 HG SER A 50 15.663 -0.446 -7.238 1.00 0.00 H new ATOM 778 N GLY A 51 14.397 3.425 -9.114 1.00 0.00 N ATOM 779 CA GLY A 51 14.663 3.919 -10.452 1.00 0.00 C ATOM 780 C GLY A 51 15.143 2.828 -11.389 1.00 0.00 C ATOM 781 O GLY A 51 16.337 2.537 -11.453 1.00 0.00 O ATOM 0 H GLY A 51 13.418 3.214 -8.922 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.756 4.368 -10.857 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.414 4.707 -10.402 1.00 0.00 H new