USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 346 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 32 CYS SG : rot 127:sc= 0.00543 USER MOD Set 1.2: A 34 ASN : amide:sc= -0.974 K(o=0.76,f=-3.9!) USER MOD Set 1.3: A 37 CYS SG : rot 88:sc= 0.134! USER MOD Set 1.4: A 59 CYS SG : rot -70:sc= 0.247 USER MOD Set 1.5: A 62 CYS SG : rot 64:sc= 1.35! USER MOD Set 2.1: A 19 CYS SG : rot 139:sc= 1.12 USER MOD Set 2.2: A 21 CYS SG : rot -75:sc= -0.417 USER MOD Set 2.3: A 29 MET CE :methyl 179:sc= -0.285 (180deg=-0.0977) USER MOD Set 2.4: A 43 HIS : no HE2:sc= -1.29 X(o=0.04,f=-0.2) USER MOD Set 2.5: A 46 CYS SG : rot -165:sc= 0.914 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00119 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.556 USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.643 F(o=-1.7,f=-0.64) USER MOD Single : A 23 GLN : amide:sc= -0.514 K(o=-0.51,f=-3.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 52 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0609) USER MOD Single : A 56 LYS NZ :NH3+ -153:sc= 0.054 (180deg=0) USER MOD Single : A 63 SER OG : rot -150:sc= -0.89 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -4.052 14.020 -2.302 1.00 0.00 N ATOM 181 CA PRO A 16 -4.981 12.995 -1.818 1.00 0.00 C ATOM 182 C PRO A 16 -4.257 11.798 -1.209 1.00 0.00 C ATOM 183 O PRO A 16 -3.230 11.354 -1.722 1.00 0.00 O ATOM 184 CB PRO A 16 -5.738 12.577 -3.081 1.00 0.00 C ATOM 185 CG PRO A 16 -4.807 12.889 -4.201 1.00 0.00 C ATOM 186 CD PRO A 16 -4.037 14.107 -3.772 1.00 0.00 C ATOM 0 HA PRO A 16 -5.626 13.371 -1.024 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.990 11.517 -3.059 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.675 13.125 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.136 12.052 -4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.356 13.079 -5.123 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.020 14.098 -4.165 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.507 15.025 -4.125 1.00 0.00 H new ATOM 194 N THR A 17 -4.800 11.279 -0.112 1.00 0.00 N ATOM 195 CA THR A 17 -4.206 10.135 0.566 1.00 0.00 C ATOM 196 C THR A 17 -4.824 8.828 0.083 1.00 0.00 C ATOM 197 O THR A 17 -6.045 8.706 -0.016 1.00 0.00 O ATOM 198 CB THR A 17 -4.377 10.236 2.094 1.00 0.00 C ATOM 199 OG1 THR A 17 -5.746 10.505 2.417 1.00 0.00 O ATOM 200 CG2 THR A 17 -3.491 11.333 2.665 1.00 0.00 C ATOM 0 H THR A 17 -5.651 11.634 0.325 1.00 0.00 H new ATOM 0 HA THR A 17 -3.143 10.142 0.325 1.00 0.00 H new ATOM 0 HB THR A 17 -4.081 9.284 2.535 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.847 10.566 3.390 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.628 11.386 3.745 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.447 11.111 2.442 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.762 12.289 2.217 1.00 0.00 H new ATOM 208 N TYR A 18 -3.974 7.852 -0.215 1.00 0.00 N ATOM 209 CA TYR A 18 -4.437 6.553 -0.690 1.00 0.00 C ATOM 210 C TYR A 18 -4.099 5.454 0.313 1.00 0.00 C ATOM 211 O TYR A 18 -4.988 4.833 0.895 1.00 0.00 O ATOM 212 CB TYR A 18 -3.812 6.230 -2.048 1.00 0.00 C ATOM 213 CG TYR A 18 -3.997 7.324 -3.075 1.00 0.00 C ATOM 214 CD1 TYR A 18 -3.362 8.552 -2.933 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.807 7.131 -4.187 1.00 0.00 C ATOM 216 CE1 TYR A 18 -3.529 9.555 -3.868 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.978 8.128 -5.128 1.00 0.00 C ATOM 218 CZ TYR A 18 -4.337 9.338 -4.964 1.00 0.00 C ATOM 219 OH TYR A 18 -4.506 10.334 -5.899 1.00 0.00 O ATOM 0 H TYR A 18 -2.960 7.935 -0.136 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.521 6.600 -0.799 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.746 6.046 -1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.249 5.307 -2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.727 8.725 -2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.312 6.185 -4.318 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.029 10.504 -3.741 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.610 7.961 -5.987 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.104 10.019 -6.608 1.00 0.00 H new ATOM 229 N CYS A 19 -2.805 5.220 0.509 1.00 0.00 N ATOM 230 CA CYS A 19 -2.346 4.197 1.441 1.00 0.00 C ATOM 231 C CYS A 19 -3.085 4.302 2.772 1.00 0.00 C ATOM 232 O CYS A 19 -3.691 5.329 3.079 1.00 0.00 O ATOM 233 CB CYS A 19 -0.839 4.326 1.670 1.00 0.00 C ATOM 234 SG CYS A 19 -0.165 3.134 2.872 1.00 0.00 S ATOM 0 H CYS A 19 -2.056 5.725 0.035 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.558 3.221 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.325 4.195 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.620 5.337 2.015 1.00 0.00 H new ATOM 0 HG CYS A 19 0.975 2.681 2.442 1.00 0.00 H new ATOM 239 N LEU A 20 -3.030 3.233 3.558 1.00 0.00 N ATOM 240 CA LEU A 20 -3.693 3.204 4.857 1.00 0.00 C ATOM 241 C LEU A 20 -3.108 4.258 5.791 1.00 0.00 C ATOM 242 O LEU A 20 -3.839 4.940 6.511 1.00 0.00 O ATOM 243 CB LEU A 20 -3.561 1.817 5.489 1.00 0.00 C ATOM 244 CG LEU A 20 -4.037 0.642 4.634 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.952 0.217 3.657 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.450 -0.527 5.517 1.00 0.00 C ATOM 0 H LEU A 20 -2.533 2.375 3.319 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.749 3.427 4.703 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.514 1.654 5.744 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.122 1.811 6.424 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.906 0.964 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.310 -0.620 3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.704 1.052 3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.063 -0.086 4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.786 -1.354 4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.599 -0.848 6.117 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.262 -0.217 6.175 1.00 0.00 H new ATOM 258 N CYS A 21 -1.786 4.389 5.773 1.00 0.00 N ATOM 259 CA CYS A 21 -1.102 5.361 6.617 1.00 0.00 C ATOM 260 C CYS A 21 -1.708 6.751 6.446 1.00 0.00 C ATOM 261 O CYS A 21 -1.479 7.645 7.261 1.00 0.00 O ATOM 262 CB CYS A 21 0.390 5.398 6.281 1.00 0.00 C ATOM 263 SG CYS A 21 0.749 5.739 4.527 1.00 0.00 S ATOM 0 H CYS A 21 -1.167 3.834 5.183 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.226 5.055 7.656 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.871 6.160 6.894 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.837 4.442 6.553 1.00 0.00 H new ATOM 0 HG CYS A 21 0.499 4.678 3.819 1.00 0.00 H new ATOM 268 N HIS A 22 -2.483 6.926 5.380 1.00 0.00 N ATOM 269 CA HIS A 22 -3.123 8.207 5.102 1.00 0.00 C ATOM 270 C HIS A 22 -2.081 9.289 4.839 1.00 0.00 C ATOM 271 O HIS A 22 -2.129 10.367 5.431 1.00 0.00 O ATOM 272 CB HIS A 22 -4.018 8.618 6.271 1.00 0.00 C ATOM 273 CG HIS A 22 -5.196 7.714 6.471 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.489 6.850 7.472 1.00 0.00 N flip ATOM 275 CD2 HIS A 22 -6.240 7.629 5.575 1.00 0.00 C flip ATOM 276 CE1 HIS A 22 -6.694 6.267 7.165 1.00 0.00 C flip ATOM 277 NE2 HIS A 22 -7.126 6.754 6.016 1.00 0.00 N flip ATOM 0 H HIS A 22 -2.683 6.197 4.695 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.736 8.093 4.208 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.424 8.634 7.185 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.375 9.634 6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.321 8.190 4.656 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.205 5.530 7.766 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.996 6.498 5.549 1.00 0.00 H new ATOM 286 N GLN A 23 -1.140 8.994 3.948 1.00 0.00 N ATOM 287 CA GLN A 23 -0.086 9.942 3.608 1.00 0.00 C ATOM 288 C GLN A 23 -0.189 10.371 2.148 1.00 0.00 C ATOM 289 O GLN A 23 -0.875 9.733 1.350 1.00 0.00 O ATOM 290 CB GLN A 23 1.289 9.326 3.875 1.00 0.00 C ATOM 291 CG GLN A 23 1.558 9.054 5.346 1.00 0.00 C ATOM 292 CD GLN A 23 3.031 9.139 5.695 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.845 9.600 4.894 1.00 0.00 O ATOM 294 NE2 GLN A 23 3.382 8.695 6.896 1.00 0.00 N ATOM 0 H GLN A 23 -1.086 8.106 3.449 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.210 10.824 4.236 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.373 8.392 3.320 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.059 9.996 3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.003 9.771 5.952 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.184 8.063 5.603 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.674 8.321 7.528 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.359 8.728 7.186 1.00 0.00 H new ATOM 303 N VAL A 24 0.497 11.457 1.806 1.00 0.00 N ATOM 304 CA VAL A 24 0.483 11.972 0.441 1.00 0.00 C ATOM 305 C VAL A 24 1.324 11.100 -0.483 1.00 0.00 C ATOM 306 O VAL A 24 2.226 10.392 -0.035 1.00 0.00 O ATOM 307 CB VAL A 24 1.007 13.419 0.382 1.00 0.00 C ATOM 308 CG1 VAL A 24 0.293 14.288 1.406 1.00 0.00 C ATOM 309 CG2 VAL A 24 2.512 13.450 0.600 1.00 0.00 C ATOM 0 H VAL A 24 1.069 11.997 2.455 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.554 11.956 0.106 1.00 0.00 H new ATOM 0 HB VAL A 24 0.799 13.822 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.677 15.307 1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.777 14.291 1.198 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.467 13.890 2.406 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.865 14.480 0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.747 13.028 1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.004 12.864 -0.176 1.00 0.00 H new ATOM 319 N SER A 25 1.023 11.156 -1.777 1.00 0.00 N ATOM 320 CA SER A 25 1.750 10.368 -2.766 1.00 0.00 C ATOM 321 C SER A 25 3.257 10.525 -2.584 1.00 0.00 C ATOM 322 O SER A 25 3.788 11.634 -2.642 1.00 0.00 O ATOM 323 CB SER A 25 1.349 10.791 -4.180 1.00 0.00 C ATOM 324 OG SER A 25 2.012 10.005 -5.155 1.00 0.00 O ATOM 0 H SER A 25 0.281 11.739 -2.165 1.00 0.00 H new ATOM 0 HA SER A 25 1.491 9.319 -2.621 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.270 10.692 -4.300 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.591 11.843 -4.331 1.00 0.00 H new ATOM 0 HG SER A 25 1.737 10.294 -6.050 1.00 0.00 H new ATOM 330 N TYR A 26 3.939 9.406 -2.364 1.00 0.00 N ATOM 331 CA TYR A 26 5.384 9.418 -2.171 1.00 0.00 C ATOM 332 C TYR A 26 5.957 8.007 -2.258 1.00 0.00 C ATOM 333 O TYR A 26 5.243 7.022 -2.071 1.00 0.00 O ATOM 334 CB TYR A 26 5.734 10.039 -0.818 1.00 0.00 C ATOM 335 CG TYR A 26 5.702 9.053 0.328 1.00 0.00 C ATOM 336 CD1 TYR A 26 6.665 8.057 0.440 1.00 0.00 C ATOM 337 CD2 TYR A 26 4.709 9.116 1.298 1.00 0.00 C ATOM 338 CE1 TYR A 26 6.639 7.154 1.485 1.00 0.00 C ATOM 339 CE2 TYR A 26 4.677 8.218 2.347 1.00 0.00 C ATOM 340 CZ TYR A 26 5.644 7.238 2.436 1.00 0.00 C ATOM 341 OH TYR A 26 5.614 6.340 3.478 1.00 0.00 O ATOM 0 H TYR A 26 3.514 8.480 -2.315 1.00 0.00 H new ATOM 0 HA TYR A 26 5.826 10.020 -2.965 1.00 0.00 H new ATOM 0 HB2 TYR A 26 6.728 10.482 -0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 26 5.036 10.850 -0.608 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.446 7.988 -0.302 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.949 9.880 1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.395 6.386 1.557 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.899 8.283 3.094 1.00 0.00 H new ATOM 0 HH TYR A 26 4.850 6.539 4.059 1.00 0.00 H new ATOM 351 N GLY A 27 7.252 7.917 -2.543 1.00 0.00 N ATOM 352 CA GLY A 27 7.901 6.623 -2.650 1.00 0.00 C ATOM 353 C GLY A 27 7.288 5.755 -3.732 1.00 0.00 C ATOM 354 O GLY A 27 6.332 6.159 -4.393 1.00 0.00 O ATOM 0 H GLY A 27 7.864 8.717 -2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.961 6.768 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.834 6.106 -1.693 1.00 0.00 H new ATOM 358 N GLU A 28 7.841 4.560 -3.913 1.00 0.00 N ATOM 359 CA GLU A 28 7.343 3.634 -4.924 1.00 0.00 C ATOM 360 C GLU A 28 5.949 3.131 -4.562 1.00 0.00 C ATOM 361 O GLU A 28 5.683 2.784 -3.411 1.00 0.00 O ATOM 362 CB GLU A 28 8.300 2.451 -5.079 1.00 0.00 C ATOM 363 CG GLU A 28 9.526 2.766 -5.920 1.00 0.00 C ATOM 364 CD GLU A 28 9.179 3.469 -7.218 1.00 0.00 C ATOM 365 OE1 GLU A 28 8.941 2.772 -8.226 1.00 0.00 O ATOM 366 OE2 GLU A 28 9.144 4.718 -7.225 1.00 0.00 O ATOM 0 H GLU A 28 8.633 4.210 -3.374 1.00 0.00 H new ATOM 0 HA GLU A 28 7.282 4.169 -5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.622 2.123 -4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.763 1.617 -5.532 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.207 3.392 -5.343 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.056 1.840 -6.143 1.00 0.00 H new ATOM 373 N MET A 29 5.063 3.095 -5.552 1.00 0.00 N ATOM 374 CA MET A 29 3.697 2.633 -5.338 1.00 0.00 C ATOM 375 C MET A 29 3.273 1.661 -6.434 1.00 0.00 C ATOM 376 O MET A 29 3.955 1.521 -7.450 1.00 0.00 O ATOM 377 CB MET A 29 2.735 3.822 -5.295 1.00 0.00 C ATOM 378 CG MET A 29 3.072 4.838 -4.215 1.00 0.00 C ATOM 379 SD MET A 29 1.836 6.144 -4.081 1.00 0.00 S ATOM 380 CE MET A 29 0.567 5.313 -3.129 1.00 0.00 C ATOM 0 H MET A 29 5.267 3.380 -6.510 1.00 0.00 H new ATOM 0 HA MET A 29 3.662 2.111 -4.382 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.741 4.319 -6.265 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.722 3.454 -5.132 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.161 4.327 -3.256 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.043 5.283 -4.430 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.260 5.999 -2.948 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.205 4.447 -3.683 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.983 4.986 -2.176 1.00 0.00 H new ATOM 390 N ILE A 30 2.146 0.991 -6.221 1.00 0.00 N ATOM 391 CA ILE A 30 1.632 0.032 -7.192 1.00 0.00 C ATOM 392 C ILE A 30 0.144 0.250 -7.446 1.00 0.00 C ATOM 393 O ILE A 30 -0.533 0.932 -6.678 1.00 0.00 O ATOM 394 CB ILE A 30 1.855 -1.418 -6.724 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.904 -1.757 -5.574 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.302 -1.621 -6.300 1.00 0.00 C ATOM 397 CD1 ILE A 30 1.429 -1.347 -4.215 1.00 0.00 C ATOM 0 H ILE A 30 1.571 1.094 -5.385 1.00 0.00 H new ATOM 0 HA ILE A 30 2.183 0.195 -8.118 1.00 0.00 H new ATOM 0 HB ILE A 30 1.643 -2.090 -7.556 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.053 -1.266 -5.748 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.716 -2.831 -5.573 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.444 -2.651 -5.972 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.961 -1.415 -7.144 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.539 -0.943 -5.480 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.704 -1.618 -3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.372 -1.858 -4.020 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.590 -0.269 -4.197 1.00 0.00 H new ATOM 409 N GLY A 31 -0.358 -0.337 -8.528 1.00 0.00 N ATOM 410 CA GLY A 31 -1.764 -0.197 -8.863 1.00 0.00 C ATOM 411 C GLY A 31 -2.526 -1.499 -8.722 1.00 0.00 C ATOM 412 O GLY A 31 -2.387 -2.401 -9.550 1.00 0.00 O ATOM 0 H GLY A 31 0.183 -0.907 -9.178 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.215 0.556 -8.217 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.856 0.165 -9.887 1.00 0.00 H new ATOM 416 N CYS A 32 -3.332 -1.601 -7.671 1.00 0.00 N ATOM 417 CA CYS A 32 -4.118 -2.803 -7.423 1.00 0.00 C ATOM 418 C CYS A 32 -4.820 -3.267 -8.696 1.00 0.00 C ATOM 419 O CYS A 32 -5.197 -2.455 -9.540 1.00 0.00 O ATOM 420 CB CYS A 32 -5.151 -2.545 -6.323 1.00 0.00 C ATOM 421 SG CYS A 32 -5.866 -4.059 -5.605 1.00 0.00 S ATOM 0 H CYS A 32 -3.458 -0.865 -6.977 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.438 -3.590 -7.097 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.682 -1.965 -5.528 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.956 -1.934 -6.731 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.739 -4.028 -4.312 1.00 0.00 H new ATOM 426 N ASP A 33 -4.990 -4.578 -8.826 1.00 0.00 N ATOM 427 CA ASP A 33 -5.648 -5.151 -9.995 1.00 0.00 C ATOM 428 C ASP A 33 -7.165 -5.092 -9.849 1.00 0.00 C ATOM 429 O ASP A 33 -7.876 -4.746 -10.791 1.00 0.00 O ATOM 430 CB ASP A 33 -5.198 -6.598 -10.201 1.00 0.00 C ATOM 431 CG ASP A 33 -5.439 -7.083 -11.618 1.00 0.00 C ATOM 432 OD1 ASP A 33 -4.701 -6.649 -12.526 1.00 0.00 O ATOM 433 OD2 ASP A 33 -6.365 -7.897 -11.817 1.00 0.00 O ATOM 0 H ASP A 33 -4.682 -5.264 -8.137 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.363 -4.562 -10.867 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.137 -6.682 -9.967 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.731 -7.244 -9.503 1.00 0.00 H new ATOM 438 N ASN A 34 -7.653 -5.434 -8.661 1.00 0.00 N ATOM 439 CA ASN A 34 -9.087 -5.422 -8.392 1.00 0.00 C ATOM 440 C ASN A 34 -9.732 -4.153 -8.940 1.00 0.00 C ATOM 441 O ASN A 34 -9.399 -3.036 -8.543 1.00 0.00 O ATOM 442 CB ASN A 34 -9.345 -5.530 -6.888 1.00 0.00 C ATOM 443 CG ASN A 34 -10.808 -5.770 -6.568 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.536 -6.373 -7.357 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.245 -5.298 -5.406 1.00 0.00 N ATOM 0 H ASN A 34 -7.078 -5.723 -7.870 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.533 -6.281 -8.893 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.748 -6.344 -6.477 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.014 -4.614 -6.399 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.220 -5.429 -5.136 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.606 -4.804 -4.783 1.00 0.00 H new ATOM 452 N PRO A 35 -10.679 -4.326 -9.874 1.00 0.00 N ATOM 453 CA PRO A 35 -11.392 -3.207 -10.496 1.00 0.00 C ATOM 454 C PRO A 35 -12.340 -2.512 -9.524 1.00 0.00 C ATOM 455 O PRO A 35 -12.743 -1.370 -9.745 1.00 0.00 O ATOM 456 CB PRO A 35 -12.180 -3.872 -11.627 1.00 0.00 C ATOM 457 CG PRO A 35 -12.358 -5.284 -11.185 1.00 0.00 C ATOM 458 CD PRO A 35 -11.126 -5.629 -10.395 1.00 0.00 C ATOM 0 HA PRO A 35 -10.710 -2.427 -10.835 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.141 -3.381 -11.782 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -11.639 -3.818 -12.572 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.255 -5.392 -10.576 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.472 -5.949 -12.041 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.348 -6.329 -9.590 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.364 -6.094 -11.021 1.00 0.00 H new ATOM 466 N ASP A 36 -12.692 -3.208 -8.449 1.00 0.00 N ATOM 467 CA ASP A 36 -13.592 -2.657 -7.442 1.00 0.00 C ATOM 468 C ASP A 36 -12.833 -1.764 -6.465 1.00 0.00 C ATOM 469 O ASP A 36 -13.364 -0.764 -5.980 1.00 0.00 O ATOM 470 CB ASP A 36 -14.294 -3.784 -6.683 1.00 0.00 C ATOM 471 CG ASP A 36 -15.589 -3.329 -6.039 1.00 0.00 C ATOM 472 OD1 ASP A 36 -16.506 -2.917 -6.779 1.00 0.00 O ATOM 473 OD2 ASP A 36 -15.685 -3.386 -4.795 1.00 0.00 O ATOM 0 H ASP A 36 -12.368 -4.155 -8.252 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.341 -2.052 -7.952 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -14.502 -4.606 -7.369 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -13.626 -4.172 -5.914 1.00 0.00 H new ATOM 478 N CYS A 37 -11.588 -2.132 -6.180 1.00 0.00 N ATOM 479 CA CYS A 37 -10.756 -1.367 -5.260 1.00 0.00 C ATOM 480 C CYS A 37 -10.909 0.132 -5.506 1.00 0.00 C ATOM 481 O CYS A 37 -10.888 0.589 -6.648 1.00 0.00 O ATOM 482 CB CYS A 37 -9.288 -1.771 -5.410 1.00 0.00 C ATOM 483 SG CYS A 37 -8.237 -1.292 -4.001 1.00 0.00 S ATOM 0 H CYS A 37 -11.133 -2.956 -6.574 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.085 -1.587 -4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.231 -2.852 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.889 -1.319 -6.318 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.261 -2.231 -3.103 1.00 0.00 H new ATOM 488 N SER A 38 -11.065 0.890 -4.425 1.00 0.00 N ATOM 489 CA SER A 38 -11.225 2.336 -4.523 1.00 0.00 C ATOM 490 C SER A 38 -9.871 3.037 -4.483 1.00 0.00 C ATOM 491 O SER A 38 -9.635 3.997 -5.217 1.00 0.00 O ATOM 492 CB SER A 38 -12.112 2.850 -3.387 1.00 0.00 C ATOM 493 OG SER A 38 -13.485 2.730 -3.718 1.00 0.00 O ATOM 0 H SER A 38 -11.084 0.527 -3.472 1.00 0.00 H new ATOM 0 HA SER A 38 -11.702 2.560 -5.477 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.904 2.288 -2.476 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.874 3.893 -3.180 1.00 0.00 H new ATOM 0 HG SER A 38 -14.031 3.063 -2.976 1.00 0.00 H new ATOM 499 N ILE A 39 -8.985 2.550 -3.620 1.00 0.00 N ATOM 500 CA ILE A 39 -7.654 3.129 -3.484 1.00 0.00 C ATOM 501 C ILE A 39 -6.776 2.774 -4.680 1.00 0.00 C ATOM 502 O ILE A 39 -6.364 3.648 -5.441 1.00 0.00 O ATOM 503 CB ILE A 39 -6.962 2.652 -2.194 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.797 3.037 -0.970 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.563 3.242 -2.094 1.00 0.00 C ATOM 506 CD1 ILE A 39 -7.565 2.139 0.225 1.00 0.00 C ATOM 0 H ILE A 39 -9.165 1.756 -3.005 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.783 4.210 -3.439 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.876 1.566 -2.225 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.567 4.065 -0.692 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.853 3.008 -1.237 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.087 2.896 -1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.972 2.924 -2.953 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.627 4.330 -2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.189 2.470 1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.823 1.112 -0.036 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.516 2.187 0.518 1.00 0.00 H new ATOM 518 N GLU A 40 -6.495 1.484 -4.838 1.00 0.00 N ATOM 519 CA GLU A 40 -5.666 1.013 -5.942 1.00 0.00 C ATOM 520 C GLU A 40 -4.325 1.741 -5.964 1.00 0.00 C ATOM 521 O GLU A 40 -3.789 2.044 -7.030 1.00 0.00 O ATOM 522 CB GLU A 40 -6.390 1.215 -7.274 1.00 0.00 C ATOM 523 CG GLU A 40 -7.905 1.188 -7.154 1.00 0.00 C ATOM 524 CD GLU A 40 -8.580 0.663 -8.407 1.00 0.00 C ATOM 525 OE1 GLU A 40 -8.164 -0.406 -8.900 1.00 0.00 O ATOM 526 OE2 GLU A 40 -9.523 1.321 -8.893 1.00 0.00 O ATOM 0 H GLU A 40 -6.829 0.747 -4.216 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.480 -0.051 -5.795 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.085 2.170 -7.703 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.075 0.438 -7.970 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.188 0.565 -6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.267 2.195 -6.945 1.00 0.00 H new ATOM 533 N TRP A 41 -3.791 2.020 -4.780 1.00 0.00 N ATOM 534 CA TRP A 41 -2.513 2.713 -4.663 1.00 0.00 C ATOM 535 C TRP A 41 -1.955 2.592 -3.249 1.00 0.00 C ATOM 536 O TRP A 41 -2.603 2.988 -2.280 1.00 0.00 O ATOM 537 CB TRP A 41 -2.672 4.187 -5.037 1.00 0.00 C ATOM 538 CG TRP A 41 -2.782 4.417 -6.514 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.911 4.740 -7.212 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.723 4.339 -7.475 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.617 4.867 -8.548 1.00 0.00 N ATOM 542 CE2 TRP A 41 -2.282 4.627 -8.735 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.357 4.056 -7.392 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.521 4.639 -9.901 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.397 4.068 -8.550 1.00 0.00 C ATOM 546 CH2 TRP A 41 -0.186 4.358 -9.791 1.00 0.00 C ATOM 0 H TRP A 41 -4.223 1.777 -3.888 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.810 2.245 -5.352 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.561 4.585 -4.548 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.819 4.746 -4.652 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.890 4.876 -6.778 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.285 5.102 -9.282 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.101 3.832 -6.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.968 4.862 -10.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.454 3.850 -8.498 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.430 4.360 -10.678 1.00 0.00 H new ATOM 557 N PHE A 42 -0.750 2.042 -3.138 1.00 0.00 N ATOM 558 CA PHE A 42 -0.106 1.869 -1.841 1.00 0.00 C ATOM 559 C PHE A 42 1.405 2.047 -1.956 1.00 0.00 C ATOM 560 O PHE A 42 1.934 2.270 -3.045 1.00 0.00 O ATOM 561 CB PHE A 42 -0.426 0.485 -1.270 1.00 0.00 C ATOM 562 CG PHE A 42 -1.898 0.216 -1.139 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.674 -0.027 -2.261 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.506 0.208 0.106 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.028 -0.276 -2.145 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.860 -0.040 0.229 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.622 -0.281 -0.898 1.00 0.00 C ATOM 0 H PHE A 42 -0.200 1.709 -3.930 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.494 2.632 -1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.018 -0.276 -1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.042 0.388 -0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.215 -0.022 -3.238 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.915 0.398 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.621 -0.466 -3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.322 -0.045 1.205 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.681 -0.473 -0.804 1.00 0.00 H new ATOM 577 N HIS A 43 2.094 1.948 -0.824 1.00 0.00 N ATOM 578 CA HIS A 43 3.545 2.098 -0.796 1.00 0.00 C ATOM 579 C HIS A 43 4.225 0.754 -0.552 1.00 0.00 C ATOM 580 O HIS A 43 3.865 0.023 0.370 1.00 0.00 O ATOM 581 CB HIS A 43 3.955 3.095 0.288 1.00 0.00 C ATOM 582 CG HIS A 43 3.221 4.399 0.211 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.324 4.815 1.172 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.258 5.382 -0.719 1.00 0.00 C ATOM 585 CE1 HIS A 43 1.839 5.997 0.835 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.390 6.363 -0.308 1.00 0.00 N ATOM 0 H HIS A 43 1.671 1.765 0.086 1.00 0.00 H new ATOM 0 HA HIS A 43 3.866 2.477 -1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.782 2.647 1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.025 3.285 0.209 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.074 4.292 2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.858 5.393 -1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.115 6.567 1.398 1.00 0.00 H new ATOM 594 N PHE A 44 5.211 0.436 -1.384 1.00 0.00 N ATOM 595 CA PHE A 44 5.941 -0.820 -1.260 1.00 0.00 C ATOM 596 C PHE A 44 6.204 -1.153 0.206 1.00 0.00 C ATOM 597 O PHE A 44 5.633 -2.097 0.751 1.00 0.00 O ATOM 598 CB PHE A 44 7.265 -0.743 -2.023 1.00 0.00 C ATOM 599 CG PHE A 44 7.132 -1.050 -3.487 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.151 -0.438 -4.251 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.989 -1.951 -4.100 1.00 0.00 C ATOM 602 CE1 PHE A 44 6.027 -0.720 -5.598 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.869 -2.236 -5.447 1.00 0.00 C ATOM 604 CZ PHE A 44 6.887 -1.619 -6.197 1.00 0.00 C ATOM 0 H PHE A 44 5.523 1.031 -2.152 1.00 0.00 H new ATOM 0 HA PHE A 44 5.328 -1.612 -1.690 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.685 0.256 -1.906 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.974 -1.441 -1.577 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.476 0.267 -3.789 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.759 -2.436 -3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.258 -0.237 -6.182 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.542 -2.940 -5.913 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.792 -1.839 -7.250 1.00 0.00 H new ATOM 614 N ALA A 45 7.074 -0.372 0.837 1.00 0.00 N ATOM 615 CA ALA A 45 7.413 -0.582 2.239 1.00 0.00 C ATOM 616 C ALA A 45 6.171 -0.908 3.061 1.00 0.00 C ATOM 617 O ALA A 45 6.119 -1.928 3.748 1.00 0.00 O ATOM 618 CB ALA A 45 8.114 0.645 2.802 1.00 0.00 C ATOM 0 H ALA A 45 7.557 0.412 0.399 1.00 0.00 H new ATOM 0 HA ALA A 45 8.091 -1.434 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.361 0.474 3.850 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.029 0.832 2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.455 1.510 2.721 1.00 0.00 H new ATOM 624 N CYS A 46 5.171 -0.036 2.986 1.00 0.00 N ATOM 625 CA CYS A 46 3.929 -0.230 3.723 1.00 0.00 C ATOM 626 C CYS A 46 3.382 -1.638 3.507 1.00 0.00 C ATOM 627 O CYS A 46 2.914 -2.285 4.444 1.00 0.00 O ATOM 628 CB CYS A 46 2.888 0.805 3.292 1.00 0.00 C ATOM 629 SG CYS A 46 2.905 2.334 4.281 1.00 0.00 S ATOM 0 H CYS A 46 5.197 0.813 2.421 1.00 0.00 H new ATOM 0 HA CYS A 46 4.142 -0.101 4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.057 1.060 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.897 0.356 3.355 1.00 0.00 H new ATOM 0 HG CYS A 46 1.816 3.008 4.057 1.00 0.00 H new ATOM 634 N VAL A 47 3.446 -2.107 2.265 1.00 0.00 N ATOM 635 CA VAL A 47 2.959 -3.439 1.925 1.00 0.00 C ATOM 636 C VAL A 47 4.109 -4.435 1.823 1.00 0.00 C ATOM 637 O VAL A 47 4.011 -5.442 1.124 1.00 0.00 O ATOM 638 CB VAL A 47 2.182 -3.430 0.595 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.950 -2.544 0.702 1.00 0.00 C ATOM 640 CG2 VAL A 47 3.081 -2.972 -0.543 1.00 0.00 C ATOM 0 H VAL A 47 3.830 -1.585 1.478 1.00 0.00 H new ATOM 0 HA VAL A 47 2.287 -3.745 2.727 1.00 0.00 H new ATOM 0 HB VAL A 47 1.851 -4.446 0.380 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.414 -2.550 -0.247 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.298 -2.921 1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.254 -1.525 0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.516 -2.972 -1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.443 -1.965 -0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.929 -3.651 -0.633 1.00 0.00 H new ATOM 650 N GLY A 48 5.200 -4.145 2.526 1.00 0.00 N ATOM 651 CA GLY A 48 6.353 -5.026 2.501 1.00 0.00 C ATOM 652 C GLY A 48 6.627 -5.583 1.119 1.00 0.00 C ATOM 653 O GLY A 48 6.415 -6.770 0.867 1.00 0.00 O ATOM 0 H GLY A 48 5.306 -3.317 3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 48 7.230 -4.481 2.850 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.192 -5.850 3.196 1.00 0.00 H new ATOM 657 N LEU A 49 7.098 -4.726 0.219 1.00 0.00 N ATOM 658 CA LEU A 49 7.400 -5.140 -1.147 1.00 0.00 C ATOM 659 C LEU A 49 8.872 -4.908 -1.473 1.00 0.00 C ATOM 660 O LEU A 49 9.262 -3.819 -1.894 1.00 0.00 O ATOM 661 CB LEU A 49 6.519 -4.377 -2.138 1.00 0.00 C ATOM 662 CG LEU A 49 5.216 -5.065 -2.546 1.00 0.00 C ATOM 663 CD1 LEU A 49 4.390 -4.154 -3.441 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.507 -6.384 -3.247 1.00 0.00 C ATOM 0 H LEU A 49 7.279 -3.741 0.411 1.00 0.00 H new ATOM 0 HA LEU A 49 7.192 -6.207 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.274 -3.408 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.102 -4.185 -3.039 1.00 0.00 H new ATOM 0 HG LEU A 49 4.640 -5.275 -1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.466 -4.660 -3.722 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.152 -3.235 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.959 -3.913 -4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.568 -6.860 -3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.104 -6.198 -4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.058 -7.040 -2.573 1.00 0.00 H new ATOM 676 N THR A 50 9.686 -5.941 -1.277 1.00 0.00 N ATOM 677 CA THR A 50 11.114 -5.850 -1.551 1.00 0.00 C ATOM 678 C THR A 50 11.372 -5.434 -2.995 1.00 0.00 C ATOM 679 O THR A 50 12.294 -4.667 -3.276 1.00 0.00 O ATOM 680 CB THR A 50 11.824 -7.191 -1.282 1.00 0.00 C ATOM 681 OG1 THR A 50 11.482 -7.672 0.023 1.00 0.00 O ATOM 682 CG2 THR A 50 13.333 -7.035 -1.391 1.00 0.00 C ATOM 0 H THR A 50 9.380 -6.850 -0.930 1.00 0.00 H new ATOM 0 HA THR A 50 11.516 -5.092 -0.879 1.00 0.00 H new ATOM 0 HB THR A 50 11.494 -7.910 -2.032 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.935 -8.525 0.186 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.813 -7.994 -1.197 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.592 -6.696 -2.394 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.677 -6.303 -0.660 1.00 0.00 H new ATOM 690 N THR A 51 10.551 -5.942 -3.909 1.00 0.00 N ATOM 691 CA THR A 51 10.690 -5.623 -5.324 1.00 0.00 C ATOM 692 C THR A 51 9.344 -5.684 -6.036 1.00 0.00 C ATOM 693 O THR A 51 8.480 -6.489 -5.687 1.00 0.00 O ATOM 694 CB THR A 51 11.671 -6.583 -6.022 1.00 0.00 C ATOM 695 OG1 THR A 51 12.861 -6.724 -5.238 1.00 0.00 O ATOM 696 CG2 THR A 51 12.030 -6.075 -7.410 1.00 0.00 C ATOM 0 H THR A 51 9.782 -6.577 -3.694 1.00 0.00 H new ATOM 0 HA THR A 51 11.083 -4.608 -5.382 1.00 0.00 H new ATOM 0 HB THR A 51 11.185 -7.554 -6.122 1.00 0.00 H new ATOM 0 HG1 THR A 51 13.479 -7.337 -5.688 1.00 0.00 H new ATOM 0 HG21 THR A 51 12.724 -6.770 -7.883 1.00 0.00 H new ATOM 0 HG22 THR A 51 11.126 -5.997 -8.014 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.498 -5.094 -7.329 1.00 0.00 H new ATOM 704 N LYS A 52 9.170 -4.828 -7.038 1.00 0.00 N ATOM 705 CA LYS A 52 7.930 -4.785 -7.802 1.00 0.00 C ATOM 706 C LYS A 52 7.329 -6.180 -7.943 1.00 0.00 C ATOM 707 O LYS A 52 7.978 -7.117 -8.407 1.00 0.00 O ATOM 708 CB LYS A 52 8.180 -4.183 -9.186 1.00 0.00 C ATOM 709 CG LYS A 52 6.956 -3.515 -9.789 1.00 0.00 C ATOM 710 CD LYS A 52 7.329 -2.619 -10.959 1.00 0.00 C ATOM 711 CE LYS A 52 7.973 -1.325 -10.487 1.00 0.00 C ATOM 712 NZ LYS A 52 6.973 -0.392 -9.896 1.00 0.00 N ATOM 0 H LYS A 52 9.874 -4.154 -7.339 1.00 0.00 H new ATOM 0 HA LYS A 52 7.222 -4.157 -7.262 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.985 -3.451 -9.115 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.523 -4.969 -9.859 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.252 -4.277 -10.123 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.449 -2.925 -9.025 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.016 -3.148 -11.620 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.437 -2.391 -11.543 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.741 -1.550 -9.747 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.471 -0.840 -11.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.414 0.537 -9.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.167 -0.290 -10.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.639 -0.771 -8.987 1.00 0.00 H new ATOM 726 N PRO A 53 6.059 -6.322 -7.536 1.00 0.00 N ATOM 727 CA PRO A 53 5.342 -7.599 -7.610 1.00 0.00 C ATOM 728 C PRO A 53 5.031 -8.007 -9.046 1.00 0.00 C ATOM 729 O PRO A 53 4.207 -7.381 -9.714 1.00 0.00 O ATOM 730 CB PRO A 53 4.049 -7.325 -6.839 1.00 0.00 C ATOM 731 CG PRO A 53 3.848 -5.852 -6.948 1.00 0.00 C ATOM 732 CD PRO A 53 5.224 -5.247 -6.973 1.00 0.00 C ATOM 0 HA PRO A 53 5.931 -8.421 -7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 53 3.209 -7.872 -7.267 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.135 -7.637 -5.798 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.294 -5.600 -7.852 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.271 -5.473 -6.105 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.257 -4.348 -7.589 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.556 -4.961 -5.975 1.00 0.00 H new ATOM 740 N ARG A 54 5.694 -9.059 -9.514 1.00 0.00 N ATOM 741 CA ARG A 54 5.487 -9.550 -10.871 1.00 0.00 C ATOM 742 C ARG A 54 4.155 -10.285 -10.987 1.00 0.00 C ATOM 743 O ARG A 54 3.588 -10.724 -9.988 1.00 0.00 O ATOM 744 CB ARG A 54 6.632 -10.479 -11.280 1.00 0.00 C ATOM 745 CG ARG A 54 6.944 -10.444 -12.767 1.00 0.00 C ATOM 746 CD ARG A 54 8.043 -9.441 -13.082 1.00 0.00 C ATOM 747 NE ARG A 54 7.528 -8.078 -13.183 1.00 0.00 N ATOM 748 CZ ARG A 54 8.089 -7.134 -13.930 1.00 0.00 C ATOM 749 NH1 ARG A 54 9.177 -7.403 -14.638 1.00 0.00 N ATOM 750 NH2 ARG A 54 7.561 -5.917 -13.970 1.00 0.00 N ATOM 0 H ARG A 54 6.379 -9.588 -8.974 1.00 0.00 H new ATOM 0 HA ARG A 54 5.467 -8.691 -11.542 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.528 -10.204 -10.723 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.380 -11.500 -10.994 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.249 -11.436 -13.099 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.043 -10.185 -13.323 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.806 -9.483 -12.305 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.527 -9.716 -14.019 1.00 0.00 H new ATOM 0 HE ARG A 54 6.692 -7.838 -12.651 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.586 -8.337 -14.610 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.605 -6.676 -15.211 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.724 -5.706 -13.427 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.992 -5.193 -14.544 1.00 0.00 H new ATOM 764 N GLY A 55 3.661 -10.414 -12.215 1.00 0.00 N ATOM 765 CA GLY A 55 2.400 -11.095 -12.439 1.00 0.00 C ATOM 766 C GLY A 55 1.210 -10.284 -11.964 1.00 0.00 C ATOM 767 O GLY A 55 0.660 -9.477 -12.714 1.00 0.00 O ATOM 0 H GLY A 55 4.112 -10.059 -13.058 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.290 -11.308 -13.502 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.412 -12.054 -11.922 1.00 0.00 H new ATOM 771 N LYS A 56 0.811 -10.498 -10.715 1.00 0.00 N ATOM 772 CA LYS A 56 -0.321 -9.781 -10.140 1.00 0.00 C ATOM 773 C LYS A 56 -0.040 -9.393 -8.692 1.00 0.00 C ATOM 774 O LYS A 56 0.965 -9.805 -8.113 1.00 0.00 O ATOM 775 CB LYS A 56 -1.585 -10.641 -10.213 1.00 0.00 C ATOM 776 CG LYS A 56 -2.005 -10.987 -11.631 1.00 0.00 C ATOM 777 CD LYS A 56 -3.499 -11.248 -11.723 1.00 0.00 C ATOM 778 CE LYS A 56 -4.270 -9.973 -12.027 1.00 0.00 C ATOM 779 NZ LYS A 56 -4.251 -9.646 -13.480 1.00 0.00 N ATOM 0 H LYS A 56 1.255 -11.163 -10.081 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.475 -8.870 -10.718 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.419 -11.564 -9.657 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.402 -10.114 -9.720 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.736 -10.170 -12.301 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.459 -11.868 -11.968 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.693 -11.986 -12.501 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.854 -11.674 -10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.302 -10.084 -11.693 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.840 -9.145 -11.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.357 -8.619 -13.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.348 -9.954 -13.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.035 -10.136 -13.956 1.00 0.00 H new ATOM 793 N TRP A 57 -0.935 -8.601 -8.113 1.00 0.00 N ATOM 794 CA TRP A 57 -0.783 -8.159 -6.731 1.00 0.00 C ATOM 795 C TRP A 57 -2.093 -7.592 -6.194 1.00 0.00 C ATOM 796 O TRP A 57 -2.674 -6.680 -6.784 1.00 0.00 O ATOM 797 CB TRP A 57 0.323 -7.107 -6.629 1.00 0.00 C ATOM 798 CG TRP A 57 0.540 -6.608 -5.232 1.00 0.00 C ATOM 799 CD1 TRP A 57 1.328 -7.177 -4.272 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.038 -5.440 -4.640 1.00 0.00 C ATOM 801 NE1 TRP A 57 1.273 -6.433 -3.118 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.443 -5.362 -3.318 1.00 0.00 C ATOM 803 CE3 TRP A 57 -0.913 -4.452 -5.097 1.00 0.00 C ATOM 804 CZ2 TRP A 57 0.076 -4.335 -2.452 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.277 -3.434 -4.237 1.00 0.00 C ATOM 806 CH2 TRP A 57 -0.783 -3.381 -2.927 1.00 0.00 C ATOM 0 H TRP A 57 -1.773 -8.252 -8.578 1.00 0.00 H new ATOM 0 HA TRP A 57 -0.508 -9.024 -6.127 1.00 0.00 H new ATOM 0 HB2 TRP A 57 1.254 -7.531 -7.005 1.00 0.00 H new ATOM 0 HB3 TRP A 57 0.074 -6.264 -7.274 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.909 -8.079 -4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.770 -6.644 -2.253 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.298 -4.483 -6.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.456 -4.293 -1.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -1.954 -2.666 -4.580 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.086 -2.572 -2.279 1.00 0.00 H new ATOM 817 N PHE A 58 -2.552 -8.136 -5.072 1.00 0.00 N ATOM 818 CA PHE A 58 -3.794 -7.683 -4.456 1.00 0.00 C ATOM 819 C PHE A 58 -3.520 -6.984 -3.128 1.00 0.00 C ATOM 820 O PHE A 58 -3.148 -7.622 -2.142 1.00 0.00 O ATOM 821 CB PHE A 58 -4.740 -8.866 -4.237 1.00 0.00 C ATOM 822 CG PHE A 58 -5.066 -9.615 -5.497 1.00 0.00 C ATOM 823 CD1 PHE A 58 -5.976 -9.102 -6.408 1.00 0.00 C ATOM 824 CD2 PHE A 58 -4.462 -10.831 -5.772 1.00 0.00 C ATOM 825 CE1 PHE A 58 -6.278 -9.789 -7.568 1.00 0.00 C ATOM 826 CE2 PHE A 58 -4.760 -11.523 -6.931 1.00 0.00 C ATOM 827 CZ PHE A 58 -5.668 -11.001 -7.831 1.00 0.00 C ATOM 0 H PHE A 58 -2.083 -8.891 -4.571 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.266 -6.969 -5.131 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.289 -9.554 -3.522 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.665 -8.503 -3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.454 -8.154 -6.209 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.750 -11.243 -5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -6.990 -9.379 -8.269 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -4.283 -12.471 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 58 -5.901 -11.539 -8.738 1.00 0.00 H new ATOM 837 N CYS A 59 -3.705 -5.668 -3.110 1.00 0.00 N ATOM 838 CA CYS A 59 -3.476 -4.880 -1.905 1.00 0.00 C ATOM 839 C CYS A 59 -3.967 -5.625 -0.667 1.00 0.00 C ATOM 840 O CYS A 59 -4.846 -6.485 -0.736 1.00 0.00 O ATOM 841 CB CYS A 59 -4.183 -3.528 -2.013 1.00 0.00 C ATOM 842 SG CYS A 59 -5.965 -3.588 -1.636 1.00 0.00 S ATOM 0 H CYS A 59 -4.013 -5.125 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.403 -4.715 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.702 -2.824 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.049 -3.140 -3.023 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.589 -4.218 -2.587 1.00 0.00 H new ATOM 847 N PRO A 60 -3.387 -5.289 0.495 1.00 0.00 N ATOM 848 CA PRO A 60 -3.750 -5.913 1.771 1.00 0.00 C ATOM 849 C PRO A 60 -5.144 -5.510 2.238 1.00 0.00 C ATOM 850 O PRO A 60 -5.621 -5.976 3.272 1.00 0.00 O ATOM 851 CB PRO A 60 -2.688 -5.384 2.739 1.00 0.00 C ATOM 852 CG PRO A 60 -2.241 -4.094 2.143 1.00 0.00 C ATOM 853 CD PRO A 60 -2.333 -4.272 0.652 1.00 0.00 C ATOM 0 HA PRO A 60 -3.778 -7.000 1.699 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.100 -5.237 3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.858 -6.084 2.837 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.872 -3.270 2.477 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.221 -3.857 2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.596 -3.340 0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.386 -4.606 0.228 1.00 0.00 H new ATOM 861 N ARG A 61 -5.793 -4.641 1.469 1.00 0.00 N ATOM 862 CA ARG A 61 -7.133 -4.175 1.805 1.00 0.00 C ATOM 863 C ARG A 61 -8.189 -4.943 1.015 1.00 0.00 C ATOM 864 O ARG A 61 -9.363 -4.966 1.387 1.00 0.00 O ATOM 865 CB ARG A 61 -7.260 -2.677 1.525 1.00 0.00 C ATOM 866 CG ARG A 61 -6.415 -1.812 2.446 1.00 0.00 C ATOM 867 CD ARG A 61 -7.130 -1.533 3.759 1.00 0.00 C ATOM 868 NE ARG A 61 -8.435 -0.913 3.551 1.00 0.00 N ATOM 869 CZ ARG A 61 -9.195 -0.451 4.538 1.00 0.00 C ATOM 870 NH1 ARG A 61 -8.781 -0.539 5.794 1.00 0.00 N ATOM 871 NH2 ARG A 61 -10.372 0.100 4.269 1.00 0.00 N ATOM 0 H ARG A 61 -5.412 -4.246 0.609 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.297 -4.354 2.868 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.971 -2.483 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.305 -2.385 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.466 -2.310 2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.182 -0.870 1.950 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.256 -2.466 4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.513 -0.880 4.376 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.782 -0.830 2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.877 -0.962 6.005 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.366 -0.184 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.694 0.169 3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.955 0.454 5.028 1.00 0.00 H new ATOM 885 N CYS A 62 -7.764 -5.569 -0.078 1.00 0.00 N ATOM 886 CA CYS A 62 -8.672 -6.336 -0.921 1.00 0.00 C ATOM 887 C CYS A 62 -8.534 -7.832 -0.651 1.00 0.00 C ATOM 888 O CYS A 62 -9.528 -8.553 -0.569 1.00 0.00 O ATOM 889 CB CYS A 62 -8.397 -6.047 -2.398 1.00 0.00 C ATOM 890 SG CYS A 62 -8.821 -4.352 -2.915 1.00 0.00 S ATOM 0 H CYS A 62 -6.796 -5.560 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.691 -6.034 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.341 -6.224 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.962 -6.753 -3.007 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.063 -3.504 -2.285 1.00 0.00 H new ATOM 895 N SER A 63 -7.294 -8.290 -0.512 1.00 0.00 N ATOM 896 CA SER A 63 -7.024 -9.699 -0.253 1.00 0.00 C ATOM 897 C SER A 63 -7.137 -10.010 1.236 1.00 0.00 C ATOM 898 O SER A 63 -6.491 -10.928 1.740 1.00 0.00 O ATOM 899 CB SER A 63 -5.630 -10.075 -0.760 1.00 0.00 C ATOM 900 OG SER A 63 -5.690 -10.611 -2.070 1.00 0.00 O ATOM 0 H SER A 63 -6.460 -7.705 -0.574 1.00 0.00 H new ATOM 0 HA SER A 63 -7.769 -10.290 -0.787 1.00 0.00 H new ATOM 0 HB2 SER A 63 -4.988 -9.194 -0.753 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.179 -10.804 -0.086 1.00 0.00 H new ATOM 0 HG SER A 63 -4.959 -11.251 -2.195 1.00 0.00 H new