USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 343 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 Single : A 13 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.095) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.88 X(o=-1.9,f=-1.8) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 67:sc= -1! USER MOD Single : A 25 HIS : +bothHN:sc= -9.86! C(o=-9.9!,f=-15!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.00746 USER MOD Single : A 28 ASN : amide:sc= -1.27 X(o=-1.3,f=-1.3!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -119:sc= -1.16 (180deg=-3.55!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0456) USER MOD Single : A 43 CYS SG : rot 78:sc= -4.15! USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.82! USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.13) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.3) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.239 F(o=-1.5,f=-0.24) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.690 -1.993 -3.859 1.00 15.00 N ATOM 187 CA GLN A 13 5.594 -2.540 -3.069 1.00 15.00 C ATOM 188 C GLN A 13 4.264 -1.894 -3.460 1.00 15.00 C ATOM 189 O GLN A 13 3.218 -2.543 -3.429 1.00 15.00 O ATOM 190 CB GLN A 13 5.875 -2.355 -1.582 1.00 15.00 C ATOM 191 CG GLN A 13 5.783 -0.919 -1.149 1.00 15.00 C ATOM 192 CD GLN A 13 7.125 -0.214 -1.158 1.00 15.00 C ATOM 193 OE1 GLN A 13 7.786 -0.096 -0.127 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.534 0.263 -2.331 1.00 15.00 N ATOM 0 HA GLN A 13 5.517 -3.607 -3.275 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.167 -2.950 -1.006 1.00 15.00 H new ATOM 0 HB3 GLN A 13 6.871 -2.736 -1.354 1.00 15.00 H new ATOM 0 HG2 GLN A 13 5.095 -0.389 -1.808 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.361 -0.874 -0.145 1.00 15.00 H new ATOM 0 HE21 GLN A 13 6.953 0.142 -3.161 1.00 15.00 H new ATOM 0 HE22 GLN A 13 8.428 0.749 -2.400 1.00 15.00 H new ATOM 203 N ALA A 14 4.313 -0.623 -3.856 1.00 15.00 N ATOM 204 CA ALA A 14 3.114 0.088 -4.281 1.00 15.00 C ATOM 205 C ALA A 14 2.697 -0.418 -5.651 1.00 15.00 C ATOM 206 O ALA A 14 1.597 -0.928 -5.839 1.00 15.00 O ATOM 207 CB ALA A 14 3.363 1.591 -4.320 1.00 15.00 C ATOM 0 H ALA A 14 5.168 -0.068 -3.890 1.00 15.00 H new ATOM 0 HA ALA A 14 2.313 -0.098 -3.565 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.455 2.102 -4.640 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.644 1.939 -3.326 1.00 15.00 H new ATOM 0 HB3 ALA A 14 4.168 1.808 -5.022 1.00 15.00 H new ATOM 213 N THR A 15 3.614 -0.312 -6.598 1.00 15.00 N ATOM 214 CA THR A 15 3.389 -0.798 -7.951 1.00 15.00 C ATOM 215 C THR A 15 2.876 -2.226 -7.880 1.00 15.00 C ATOM 216 O THR A 15 1.993 -2.636 -8.633 1.00 15.00 O ATOM 217 CB THR A 15 4.714 -0.746 -8.708 1.00 15.00 C ATOM 218 OG1 THR A 15 4.574 -0.072 -9.945 1.00 15.00 O ATOM 219 CG2 THR A 15 5.330 -2.103 -8.981 1.00 15.00 C ATOM 0 H THR A 15 4.531 0.111 -6.453 1.00 15.00 H new ATOM 0 HA THR A 15 2.653 -0.183 -8.468 1.00 15.00 H new ATOM 0 HB THR A 15 5.384 -0.204 -8.041 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.438 -0.053 -10.407 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.268 -1.975 -9.522 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.523 -2.612 -8.036 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.644 -2.700 -9.581 1.00 15.00 H new ATOM 227 N GLU A 16 3.439 -2.958 -6.932 1.00 15.00 N ATOM 228 CA GLU A 16 3.052 -4.341 -6.697 1.00 15.00 C ATOM 229 C GLU A 16 1.639 -4.354 -6.154 1.00 15.00 C ATOM 230 O GLU A 16 0.810 -5.178 -6.534 1.00 15.00 O ATOM 231 CB GLU A 16 4.008 -5.008 -5.705 1.00 15.00 C ATOM 232 CG GLU A 16 5.252 -5.591 -6.355 1.00 15.00 C ATOM 233 CD GLU A 16 6.115 -6.362 -5.376 1.00 15.00 C ATOM 234 OE1 GLU A 16 5.557 -6.936 -4.417 1.00 15.00 O ATOM 235 OE2 GLU A 16 7.349 -6.392 -5.567 1.00 15.00 O ATOM 0 H GLU A 16 4.170 -2.615 -6.309 1.00 15.00 H new ATOM 0 HA GLU A 16 3.099 -4.900 -7.631 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.309 -4.276 -4.956 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.477 -5.802 -5.180 1.00 15.00 H new ATOM 0 HG2 GLU A 16 4.956 -6.251 -7.170 1.00 15.00 H new ATOM 0 HG3 GLU A 16 5.839 -4.785 -6.795 1.00 15.00 H new ATOM 242 N ILE A 17 1.374 -3.388 -5.288 1.00 15.00 N ATOM 243 CA ILE A 17 0.066 -3.210 -4.698 1.00 15.00 C ATOM 244 C ILE A 17 -0.941 -2.933 -5.805 1.00 15.00 C ATOM 245 O ILE A 17 -1.995 -3.563 -5.890 1.00 15.00 O ATOM 246 CB ILE A 17 0.105 -2.018 -3.709 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.492 -2.454 -2.286 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.224 -1.273 -3.695 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.451 -3.947 -2.045 1.00 15.00 C ATOM 0 H ILE A 17 2.066 -2.706 -4.977 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.226 -4.111 -4.158 1.00 15.00 H new ATOM 0 HB ILE A 17 0.881 -1.340 -4.065 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.498 -2.093 -2.072 1.00 15.00 H new ATOM 0 HG13 ILE A 17 -0.178 -1.968 -1.577 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.168 -0.442 -2.992 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.437 -0.891 -4.693 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -2.019 -1.953 -3.390 1.00 15.00 H new ATOM 0 HD11 ILE A 17 0.739 -4.157 -1.015 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.559 -4.317 -2.222 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.143 -4.444 -2.724 1.00 15.00 H new ATOM 261 N LEU A 18 -0.575 -1.991 -6.662 1.00 15.00 N ATOM 262 CA LEU A 18 -1.394 -1.603 -7.796 1.00 15.00 C ATOM 263 C LEU A 18 -1.628 -2.795 -8.709 1.00 15.00 C ATOM 264 O LEU A 18 -2.764 -3.142 -9.020 1.00 15.00 O ATOM 265 CB LEU A 18 -0.682 -0.502 -8.568 1.00 15.00 C ATOM 266 CG LEU A 18 -0.294 0.721 -7.736 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.501 1.707 -8.576 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.532 1.384 -7.147 1.00 15.00 C ATOM 0 H LEU A 18 0.301 -1.474 -6.588 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.358 -1.243 -7.437 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.220 -0.918 -9.017 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.325 -0.178 -9.386 1.00 15.00 H new ATOM 0 HG LEU A 18 0.337 0.391 -6.911 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.768 2.571 -7.967 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.408 1.225 -8.941 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.103 2.033 -9.423 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.235 2.252 -6.559 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.193 1.701 -7.953 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.055 0.674 -6.507 1.00 15.00 H new ATOM 280 N ASN A 19 -0.534 -3.423 -9.127 1.00 15.00 N ATOM 281 CA ASN A 19 -0.608 -4.587 -9.998 1.00 15.00 C ATOM 282 C ASN A 19 -1.415 -5.684 -9.325 1.00 15.00 C ATOM 283 O ASN A 19 -2.451 -6.105 -9.836 1.00 15.00 O ATOM 284 CB ASN A 19 0.793 -5.101 -10.336 1.00 15.00 C ATOM 285 CG ASN A 19 1.517 -4.206 -11.323 1.00 15.00 C ATOM 286 OD1 ASN A 19 1.756 -3.030 -11.054 1.00 15.00 O ATOM 287 ND2 ASN A 19 1.871 -4.763 -12.476 1.00 15.00 N ATOM 0 H ASN A 19 0.414 -3.144 -8.876 1.00 15.00 H new ATOM 0 HA ASN A 19 -1.100 -4.295 -10.926 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.380 -5.176 -9.420 1.00 15.00 H new ATOM 0 HB3 ASN A 19 0.718 -6.107 -10.750 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.361 -4.211 -13.180 1.00 15.00 H new ATOM 0 HD22 ASN A 19 1.653 -5.743 -12.657 1.00 15.00 H new ATOM 294 N GLU A 20 -0.951 -6.128 -8.159 1.00 15.00 N ATOM 295 CA GLU A 20 -1.653 -7.161 -7.412 1.00 15.00 C ATOM 296 C GLU A 20 -3.123 -6.790 -7.269 1.00 15.00 C ATOM 297 O GLU A 20 -3.987 -7.660 -7.187 1.00 15.00 O ATOM 298 CB GLU A 20 -1.020 -7.355 -6.032 1.00 15.00 C ATOM 299 CG GLU A 20 -1.178 -8.763 -5.482 1.00 15.00 C ATOM 300 CD GLU A 20 -2.626 -9.209 -5.424 1.00 15.00 C ATOM 301 OE1 GLU A 20 -3.458 -8.455 -4.876 1.00 15.00 O ATOM 302 OE2 GLU A 20 -2.928 -10.312 -5.927 1.00 15.00 O ATOM 0 H GLU A 20 -0.097 -5.789 -7.716 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.574 -8.100 -7.960 1.00 15.00 H new ATOM 0 HB2 GLU A 20 0.041 -7.114 -6.091 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -1.468 -6.649 -5.333 1.00 15.00 H new ATOM 0 HG2 GLU A 20 -0.613 -9.457 -6.104 1.00 15.00 H new ATOM 0 HG3 GLU A 20 -0.748 -8.808 -4.482 1.00 15.00 H new ATOM 309 N TYR A 21 -3.400 -5.488 -7.260 1.00 15.00 N ATOM 310 CA TYR A 21 -4.771 -4.999 -7.149 1.00 15.00 C ATOM 311 C TYR A 21 -5.465 -5.076 -8.504 1.00 15.00 C ATOM 312 O TYR A 21 -6.376 -5.876 -8.709 1.00 15.00 O ATOM 313 CB TYR A 21 -4.765 -3.558 -6.632 1.00 15.00 C ATOM 314 CG TYR A 21 -6.138 -2.994 -6.344 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.069 -3.715 -5.609 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.501 -1.734 -6.806 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.323 -3.199 -5.343 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.753 -1.211 -6.546 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.660 -1.947 -5.814 1.00 15.00 C ATOM 320 OH TYR A 21 -9.908 -1.430 -5.551 1.00 15.00 O ATOM 0 H TYR A 21 -2.694 -4.755 -7.328 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.319 -5.624 -6.444 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.169 -3.514 -5.721 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.271 -2.923 -7.367 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.809 -4.696 -5.239 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.792 -1.154 -7.378 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.036 -3.773 -4.769 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -8.020 -0.231 -6.914 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.235 -1.783 -4.697 1.00 15.00 H new ATOM 330 N PHE A 22 -5.005 -4.246 -9.428 1.00 15.00 N ATOM 331 CA PHE A 22 -5.545 -4.189 -10.781 1.00 15.00 C ATOM 332 C PHE A 22 -5.760 -5.584 -11.364 1.00 15.00 C ATOM 333 O PHE A 22 -6.743 -5.835 -12.061 1.00 15.00 O ATOM 334 CB PHE A 22 -4.583 -3.395 -11.661 1.00 15.00 C ATOM 335 CG PHE A 22 -5.021 -3.256 -13.089 1.00 15.00 C ATOM 336 CD1 PHE A 22 -6.269 -2.742 -13.399 1.00 15.00 C ATOM 337 CD2 PHE A 22 -4.178 -3.632 -14.118 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.668 -2.605 -14.717 1.00 15.00 C ATOM 339 CE2 PHE A 22 -4.570 -3.501 -15.435 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.817 -2.987 -15.735 1.00 15.00 C ATOM 0 H PHE A 22 -4.243 -3.589 -9.261 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.518 -3.699 -10.747 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.456 -2.400 -11.234 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.606 -3.878 -11.639 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.937 -2.445 -12.604 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -3.202 -4.033 -13.889 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -7.642 -2.200 -14.949 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.903 -3.800 -16.230 1.00 15.00 H new ATOM 0 HZ PHE A 22 -6.126 -2.884 -16.765 1.00 15.00 H new ATOM 350 N TYR A 23 -4.827 -6.479 -11.078 1.00 15.00 N ATOM 351 CA TYR A 23 -4.885 -7.843 -11.571 1.00 15.00 C ATOM 352 C TYR A 23 -5.841 -8.709 -10.736 1.00 15.00 C ATOM 353 O TYR A 23 -6.749 -9.338 -11.276 1.00 15.00 O ATOM 354 CB TYR A 23 -3.484 -8.450 -11.557 1.00 15.00 C ATOM 355 CG TYR A 23 -2.911 -8.672 -12.937 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.401 -7.609 -13.672 1.00 15.00 C ATOM 357 CD2 TYR A 23 -2.877 -9.939 -13.507 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.876 -7.799 -14.934 1.00 15.00 C ATOM 359 CE2 TYR A 23 -2.353 -10.138 -14.770 1.00 15.00 C ATOM 360 CZ TYR A 23 -1.854 -9.066 -15.479 1.00 15.00 C ATOM 361 OH TYR A 23 -1.331 -9.260 -16.738 1.00 15.00 O ATOM 0 H TYR A 23 -4.011 -6.279 -10.499 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.268 -7.819 -12.591 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.818 -7.794 -10.997 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.514 -9.402 -11.027 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.416 -6.616 -13.248 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -3.266 -10.781 -12.954 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.485 -6.961 -15.492 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -2.334 -11.129 -15.200 1.00 15.00 H new ATOM 0 HH TYR A 23 -1.390 -10.209 -16.974 1.00 15.00 H new ATOM 371 N SER A 24 -5.635 -8.729 -9.414 1.00 15.00 N ATOM 372 CA SER A 24 -6.481 -9.489 -8.495 1.00 15.00 C ATOM 373 C SER A 24 -7.921 -9.393 -8.928 1.00 15.00 C ATOM 374 O SER A 24 -8.696 -10.345 -8.857 1.00 15.00 O ATOM 375 CB SER A 24 -6.333 -8.969 -7.064 1.00 15.00 C ATOM 376 OG SER A 24 -5.254 -9.602 -6.401 1.00 15.00 O ATOM 0 H SER A 24 -4.879 -8.220 -8.955 1.00 15.00 H new ATOM 0 HA SER A 24 -6.164 -10.532 -8.517 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.172 -7.891 -7.080 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.257 -9.145 -6.512 1.00 15.00 H new ATOM 0 HG SER A 24 -4.410 -9.339 -6.825 1.00 15.00 H new ATOM 382 N HIS A 25 -8.255 -8.187 -9.346 1.00 15.00 N ATOM 383 CA HIS A 25 -9.583 -7.849 -9.774 1.00 15.00 C ATOM 384 C HIS A 25 -9.580 -7.371 -11.222 1.00 15.00 C ATOM 385 O HIS A 25 -10.365 -6.508 -11.616 1.00 15.00 O ATOM 386 CB HIS A 25 -10.101 -6.775 -8.839 1.00 15.00 C ATOM 387 CG HIS A 25 -9.410 -5.468 -8.997 1.00 15.00 C ATOM 388 ND1 HIS A 25 -9.532 -4.708 -10.129 1.00 15.00 N ATOM 389 CD2 HIS A 25 -8.573 -4.793 -8.176 1.00 15.00 C ATOM 390 CE1 HIS A 25 -8.804 -3.623 -10.008 1.00 15.00 C ATOM 391 NE2 HIS A 25 -8.209 -3.644 -8.830 1.00 15.00 N ATOM 0 H HIS A 25 -7.597 -7.410 -9.395 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.233 -8.723 -9.736 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -11.168 -6.636 -9.013 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -9.988 -7.115 -7.810 1.00 15.00 H new ATOM 0 HD1 HIS A 25 -10.101 -4.948 -10.941 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.252 -5.101 -7.192 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -8.708 -2.843 -10.749 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -7.583 -2.925 -8.467 1.00 15.00 H new ATOM 400 N LEU A 26 -8.682 -7.952 -12.004 1.00 15.00 N ATOM 401 CA LEU A 26 -8.530 -7.620 -13.412 1.00 15.00 C ATOM 402 C LEU A 26 -9.808 -7.918 -14.202 1.00 15.00 C ATOM 403 O LEU A 26 -9.971 -7.455 -15.330 1.00 15.00 O ATOM 404 CB LEU A 26 -7.345 -8.405 -13.983 1.00 15.00 C ATOM 405 CG LEU A 26 -6.561 -7.734 -15.114 1.00 15.00 C ATOM 406 CD1 LEU A 26 -5.813 -8.783 -15.924 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.477 -6.916 -16.014 1.00 15.00 C ATOM 0 H LEU A 26 -8.036 -8.670 -11.678 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.341 -6.550 -13.503 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.653 -8.618 -13.168 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.715 -9.364 -14.347 1.00 15.00 H new ATOM 0 HG LEU A 26 -5.840 -7.049 -14.668 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -5.258 -8.296 -16.726 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -5.119 -9.317 -15.275 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.525 -9.488 -16.352 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -6.889 -6.453 -16.807 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -8.231 -7.568 -16.455 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.967 -6.141 -15.426 1.00 15.00 H new ATOM 419 N SER A 27 -10.718 -8.684 -13.607 1.00 15.00 N ATOM 420 CA SER A 27 -11.976 -9.017 -14.267 1.00 15.00 C ATOM 421 C SER A 27 -12.805 -7.757 -14.496 1.00 15.00 C ATOM 422 O SER A 27 -13.547 -7.653 -15.473 1.00 15.00 O ATOM 423 CB SER A 27 -12.768 -10.020 -13.426 1.00 15.00 C ATOM 424 OG SER A 27 -11.915 -11.007 -12.871 1.00 15.00 O ATOM 0 H SER A 27 -10.609 -9.084 -12.675 1.00 15.00 H new ATOM 0 HA SER A 27 -11.750 -9.469 -15.233 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.291 -9.496 -12.626 1.00 15.00 H new ATOM 0 HB3 SER A 27 -13.528 -10.498 -14.044 1.00 15.00 H new ATOM 0 HG SER A 27 -12.445 -11.635 -12.337 1.00 15.00 H new ATOM 430 N ASN A 28 -12.661 -6.800 -13.586 1.00 15.00 N ATOM 431 CA ASN A 28 -13.379 -5.531 -13.669 1.00 15.00 C ATOM 432 C ASN A 28 -12.636 -4.464 -12.869 1.00 15.00 C ATOM 433 O ASN A 28 -13.099 -4.028 -11.814 1.00 15.00 O ATOM 434 CB ASN A 28 -14.806 -5.690 -13.141 1.00 15.00 C ATOM 435 CG ASN A 28 -14.841 -6.184 -11.708 1.00 15.00 C ATOM 436 OD1 ASN A 28 -14.878 -5.393 -10.766 1.00 15.00 O ATOM 437 ND2 ASN A 28 -14.828 -7.501 -11.535 1.00 15.00 N ATOM 0 H ASN A 28 -12.048 -6.880 -12.775 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.430 -5.222 -14.713 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.323 -4.732 -13.205 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -15.350 -6.389 -13.777 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -14.849 -7.892 -10.593 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -14.797 -8.121 -12.344 1.00 15.00 H new ATOM 444 N PRO A 29 -11.455 -4.047 -13.356 1.00 15.00 N ATOM 445 CA PRO A 29 -10.625 -3.049 -12.680 1.00 15.00 C ATOM 446 C PRO A 29 -11.082 -1.619 -12.921 1.00 15.00 C ATOM 447 O PRO A 29 -10.596 -0.946 -13.830 1.00 15.00 O ATOM 448 CB PRO A 29 -9.252 -3.274 -13.302 1.00 15.00 C ATOM 449 CG PRO A 29 -9.544 -3.748 -14.683 1.00 15.00 C ATOM 450 CD PRO A 29 -10.824 -4.539 -14.596 1.00 15.00 C ATOM 0 HA PRO A 29 -10.660 -3.166 -11.597 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.665 -2.355 -13.313 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.678 -4.012 -12.742 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.652 -2.907 -15.368 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -8.730 -4.366 -15.062 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.460 -4.368 -15.464 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -10.630 -5.611 -14.549 1.00 15.00 H new ATOM 458 N TYR A 30 -12.001 -1.153 -12.086 1.00 15.00 N ATOM 459 CA TYR A 30 -12.510 0.207 -12.191 1.00 15.00 C ATOM 460 C TYR A 30 -12.540 0.863 -10.814 1.00 15.00 C ATOM 461 O TYR A 30 -13.574 1.362 -10.372 1.00 15.00 O ATOM 462 CB TYR A 30 -13.903 0.207 -12.822 1.00 15.00 C ATOM 463 CG TYR A 30 -13.937 -0.447 -14.186 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.892 -0.272 -15.085 1.00 15.00 C ATOM 465 CD2 TYR A 30 -15.007 -1.244 -14.573 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.910 -0.872 -16.329 1.00 15.00 C ATOM 467 CE2 TYR A 30 -15.035 -1.848 -15.817 1.00 15.00 C ATOM 468 CZ TYR A 30 -13.984 -1.659 -16.691 1.00 15.00 C ATOM 469 OH TYR A 30 -14.007 -2.259 -17.928 1.00 15.00 O ATOM 0 H TYR A 30 -12.410 -1.698 -11.327 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.845 0.784 -12.834 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -14.595 -0.312 -12.159 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -14.256 1.235 -12.910 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -12.050 0.344 -14.806 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -15.831 -1.395 -13.891 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -12.088 -0.726 -17.014 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -15.875 -2.464 -16.103 1.00 15.00 H new ATOM 0 HH TYR A 30 -14.832 -2.779 -18.024 1.00 15.00 H new ATOM 479 N PRO A 31 -11.388 0.864 -10.116 1.00 15.00 N ATOM 480 CA PRO A 31 -11.263 1.454 -8.781 1.00 15.00 C ATOM 481 C PRO A 31 -11.786 2.884 -8.729 1.00 15.00 C ATOM 482 O PRO A 31 -11.163 3.802 -9.260 1.00 15.00 O ATOM 483 CB PRO A 31 -9.751 1.429 -8.503 1.00 15.00 C ATOM 484 CG PRO A 31 -9.105 1.093 -9.807 1.00 15.00 C ATOM 485 CD PRO A 31 -10.115 0.292 -10.574 1.00 15.00 C ATOM 0 HA PRO A 31 -11.850 0.905 -8.045 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.405 2.394 -8.132 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.505 0.688 -7.742 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.830 1.997 -10.350 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.189 0.522 -9.653 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.986 0.400 -11.651 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -10.044 -0.772 -10.350 1.00 15.00 H new ATOM 493 N SER A 32 -12.932 3.066 -8.081 1.00 15.00 N ATOM 494 CA SER A 32 -13.533 4.389 -7.957 1.00 15.00 C ATOM 495 C SER A 32 -12.531 5.378 -7.374 1.00 15.00 C ATOM 496 O SER A 32 -11.405 5.010 -7.039 1.00 15.00 O ATOM 497 CB SER A 32 -14.781 4.326 -7.073 1.00 15.00 C ATOM 498 OG SER A 32 -15.662 3.304 -7.509 1.00 15.00 O ATOM 0 H SER A 32 -13.462 2.317 -7.635 1.00 15.00 H new ATOM 0 HA SER A 32 -13.822 4.729 -8.951 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.489 4.143 -6.039 1.00 15.00 H new ATOM 0 HB3 SER A 32 -15.295 5.287 -7.094 1.00 15.00 H new ATOM 0 HG SER A 32 -16.451 3.282 -6.928 1.00 15.00 H new ATOM 504 N GLU A 33 -12.943 6.635 -7.256 1.00 15.00 N ATOM 505 CA GLU A 33 -12.074 7.672 -6.714 1.00 15.00 C ATOM 506 C GLU A 33 -11.560 7.292 -5.327 1.00 15.00 C ATOM 507 O GLU A 33 -10.521 7.778 -4.891 1.00 15.00 O ATOM 508 CB GLU A 33 -12.817 9.007 -6.649 1.00 15.00 C ATOM 509 CG GLU A 33 -14.008 8.996 -5.705 1.00 15.00 C ATOM 510 CD GLU A 33 -14.704 10.342 -5.631 1.00 15.00 C ATOM 511 OE1 GLU A 33 -15.510 10.642 -6.536 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.441 11.094 -4.669 1.00 15.00 O ATOM 0 H GLU A 33 -13.871 6.960 -7.528 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.217 7.772 -7.380 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -12.122 9.785 -6.334 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -13.160 9.272 -7.649 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -14.721 8.240 -6.034 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.675 8.708 -4.708 1.00 15.00 H new ATOM 519 N GLU A 34 -12.296 6.423 -4.639 1.00 15.00 N ATOM 520 CA GLU A 34 -11.911 5.985 -3.302 1.00 15.00 C ATOM 521 C GLU A 34 -10.688 5.070 -3.348 1.00 15.00 C ATOM 522 O GLU A 34 -9.664 5.354 -2.726 1.00 15.00 O ATOM 523 CB GLU A 34 -13.076 5.262 -2.626 1.00 15.00 C ATOM 524 CG GLU A 34 -12.815 4.919 -1.168 1.00 15.00 C ATOM 525 CD GLU A 34 -13.955 5.331 -0.258 1.00 15.00 C ATOM 526 OE1 GLU A 34 -14.939 4.569 -0.157 1.00 15.00 O ATOM 527 OE2 GLU A 34 -13.862 6.415 0.355 1.00 15.00 O ATOM 0 H GLU A 34 -13.161 6.009 -4.986 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.652 6.871 -2.723 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -13.967 5.887 -2.690 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.290 4.344 -3.174 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -12.651 3.845 -1.075 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -11.899 5.411 -0.842 1.00 15.00 H new ATOM 534 N ALA A 35 -10.805 3.969 -4.083 1.00 15.00 N ATOM 535 CA ALA A 35 -9.716 3.006 -4.208 1.00 15.00 C ATOM 536 C ALA A 35 -8.419 3.683 -4.637 1.00 15.00 C ATOM 537 O ALA A 35 -7.399 3.576 -3.958 1.00 15.00 O ATOM 538 CB ALA A 35 -10.092 1.911 -5.194 1.00 15.00 C ATOM 0 H ALA A 35 -11.646 3.721 -4.603 1.00 15.00 H new ATOM 0 HA ALA A 35 -9.550 2.560 -3.227 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.271 1.199 -5.278 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -10.985 1.395 -4.841 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.290 2.353 -6.170 1.00 15.00 H new ATOM 544 N LYS A 36 -8.463 4.383 -5.766 1.00 15.00 N ATOM 545 CA LYS A 36 -7.290 5.079 -6.280 1.00 15.00 C ATOM 546 C LYS A 36 -6.673 5.955 -5.194 1.00 15.00 C ATOM 547 O LYS A 36 -5.511 5.774 -4.828 1.00 15.00 O ATOM 548 CB LYS A 36 -7.681 5.906 -7.511 1.00 15.00 C ATOM 549 CG LYS A 36 -6.723 7.039 -7.846 1.00 15.00 C ATOM 550 CD LYS A 36 -7.378 8.392 -7.631 1.00 15.00 C ATOM 551 CE LYS A 36 -8.188 8.819 -8.846 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.599 9.144 -8.493 1.00 15.00 N ATOM 0 H LYS A 36 -9.299 4.483 -6.342 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.538 4.349 -6.580 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.750 5.241 -8.372 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.675 6.324 -7.350 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -5.831 6.961 -7.224 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -6.398 6.950 -8.883 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.027 8.348 -6.757 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -6.612 9.139 -7.422 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.720 9.690 -9.305 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -8.175 8.021 -9.588 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -10.241 8.505 -9.004 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.737 9.026 -7.469 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -9.806 10.128 -8.759 1.00 15.00 H new ATOM 566 N GLU A 37 -7.455 6.892 -4.666 1.00 15.00 N ATOM 567 CA GLU A 37 -6.968 7.769 -3.608 1.00 15.00 C ATOM 568 C GLU A 37 -6.451 6.936 -2.439 1.00 15.00 C ATOM 569 O GLU A 37 -5.436 7.267 -1.828 1.00 15.00 O ATOM 570 CB GLU A 37 -8.075 8.714 -3.132 1.00 15.00 C ATOM 571 CG GLU A 37 -7.780 10.179 -3.402 1.00 15.00 C ATOM 572 CD GLU A 37 -8.765 11.107 -2.720 1.00 15.00 C ATOM 573 OE1 GLU A 37 -8.713 11.219 -1.477 1.00 15.00 O ATOM 574 OE2 GLU A 37 -9.589 11.723 -3.429 1.00 15.00 O ATOM 0 H GLU A 37 -8.420 7.062 -4.951 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.152 8.372 -4.007 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.009 8.443 -3.624 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.226 8.573 -2.062 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -6.771 10.412 -3.061 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -7.802 10.358 -4.477 1.00 15.00 H new ATOM 581 N GLU A 38 -7.154 5.843 -2.145 1.00 15.00 N ATOM 582 CA GLU A 38 -6.761 4.950 -1.060 1.00 15.00 C ATOM 583 C GLU A 38 -5.330 4.466 -1.262 1.00 15.00 C ATOM 584 O GLU A 38 -4.467 4.688 -0.413 1.00 15.00 O ATOM 585 CB GLU A 38 -7.717 3.757 -0.976 1.00 15.00 C ATOM 586 CG GLU A 38 -8.763 3.895 0.119 1.00 15.00 C ATOM 587 CD GLU A 38 -9.330 2.558 0.553 1.00 15.00 C ATOM 588 OE1 GLU A 38 -10.335 2.117 -0.044 1.00 15.00 O ATOM 589 OE2 GLU A 38 -8.771 1.952 1.491 1.00 15.00 O ATOM 0 H GLU A 38 -7.997 5.556 -2.643 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.813 5.503 -0.122 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -8.220 3.636 -1.935 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -7.139 2.849 -0.803 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.319 4.394 0.980 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -9.574 4.532 -0.236 1.00 15.00 H new ATOM 596 N LEU A 39 -5.078 3.821 -2.399 1.00 15.00 N ATOM 597 CA LEU A 39 -3.739 3.332 -2.708 1.00 15.00 C ATOM 598 C LEU A 39 -2.762 4.498 -2.751 1.00 15.00 C ATOM 599 O LEU A 39 -1.618 4.390 -2.306 1.00 15.00 O ATOM 600 CB LEU A 39 -3.730 2.600 -4.050 1.00 15.00 C ATOM 601 CG LEU A 39 -4.872 1.602 -4.256 1.00 15.00 C ATOM 602 CD1 LEU A 39 -4.690 0.846 -5.563 1.00 15.00 C ATOM 603 CD2 LEU A 39 -4.955 0.635 -3.082 1.00 15.00 C ATOM 0 H LEU A 39 -5.778 3.627 -3.115 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.436 2.633 -1.929 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -3.767 3.340 -4.849 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -2.783 2.070 -4.150 1.00 15.00 H new ATOM 0 HG LEU A 39 -5.809 2.156 -4.309 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -5.511 0.141 -5.693 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -4.683 1.552 -6.394 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -3.745 0.303 -5.541 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -5.773 -0.067 -3.246 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.017 0.086 -2.996 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.135 1.193 -2.163 1.00 15.00 H new ATOM 615 N ALA A 40 -3.233 5.622 -3.286 1.00 15.00 N ATOM 616 CA ALA A 40 -2.419 6.824 -3.387 1.00 15.00 C ATOM 617 C ALA A 40 -1.827 7.197 -2.031 1.00 15.00 C ATOM 618 O ALA A 40 -0.642 7.518 -1.926 1.00 15.00 O ATOM 619 CB ALA A 40 -3.249 7.972 -3.931 1.00 15.00 C ATOM 0 H ALA A 40 -4.178 5.722 -3.657 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.596 6.624 -4.074 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.630 8.866 -4.002 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.626 7.712 -4.920 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -4.088 8.164 -3.262 1.00 15.00 H new ATOM 625 N LYS A 41 -2.662 7.155 -0.997 1.00 15.00 N ATOM 626 CA LYS A 41 -2.227 7.490 0.353 1.00 15.00 C ATOM 627 C LYS A 41 -1.398 6.362 0.960 1.00 15.00 C ATOM 628 O LYS A 41 -0.536 6.604 1.805 1.00 15.00 O ATOM 629 CB LYS A 41 -3.435 7.792 1.246 1.00 15.00 C ATOM 630 CG LYS A 41 -4.387 8.837 0.678 1.00 15.00 C ATOM 631 CD LYS A 41 -3.652 9.917 -0.107 1.00 15.00 C ATOM 632 CE LYS A 41 -2.601 10.610 0.744 1.00 15.00 C ATOM 633 NZ LYS A 41 -1.517 11.208 -0.085 1.00 15.00 N ATOM 0 H LYS A 41 -3.645 6.892 -1.069 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.601 8.380 0.290 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -3.987 6.868 1.415 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.078 8.132 2.218 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.114 8.349 0.029 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -4.946 9.298 1.492 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -3.177 9.472 -0.982 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.368 10.653 -0.472 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -3.074 11.390 1.340 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -2.170 9.893 1.442 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -0.821 11.671 0.534 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -1.048 10.460 -0.635 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -1.924 11.911 -0.734 1.00 15.00 H new ATOM 647 N LYS A 42 -1.660 5.130 0.527 1.00 15.00 N ATOM 648 CA LYS A 42 -0.930 3.971 1.034 1.00 15.00 C ATOM 649 C LYS A 42 0.570 4.245 1.064 1.00 15.00 C ATOM 650 O LYS A 42 1.221 4.086 2.097 1.00 15.00 O ATOM 651 CB LYS A 42 -1.216 2.742 0.170 1.00 15.00 C ATOM 652 CG LYS A 42 -1.819 1.582 0.945 1.00 15.00 C ATOM 653 CD LYS A 42 -3.256 1.325 0.527 1.00 15.00 C ATOM 654 CE LYS A 42 -4.147 1.056 1.729 1.00 15.00 C ATOM 655 NZ LYS A 42 -4.393 2.290 2.525 1.00 15.00 N ATOM 0 H LYS A 42 -2.370 4.910 -0.171 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.268 3.778 2.052 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.896 3.024 -0.634 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.288 2.413 -0.298 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.224 0.684 0.780 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -1.782 1.797 2.013 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.635 2.186 -0.023 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.292 0.473 -0.151 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -5.099 0.646 1.391 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -3.683 0.301 2.364 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -5.157 2.116 3.209 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -3.526 2.553 3.035 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -4.668 3.065 1.888 1.00 15.00 H new ATOM 669 N CYS A 43 1.112 4.660 -0.076 1.00 15.00 N ATOM 670 CA CYS A 43 2.536 4.957 -0.176 1.00 15.00 C ATOM 671 C CYS A 43 2.816 6.435 0.079 1.00 15.00 C ATOM 672 O CYS A 43 3.923 6.808 0.468 1.00 15.00 O ATOM 673 CB CYS A 43 3.067 4.560 -1.555 1.00 15.00 C ATOM 674 SG CYS A 43 4.219 3.168 -1.522 1.00 15.00 S ATOM 0 H CYS A 43 0.589 4.798 -0.941 1.00 15.00 H new ATOM 0 HA CYS A 43 3.049 4.375 0.590 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.225 4.307 -2.199 1.00 15.00 H new ATOM 0 HB3 CYS A 43 3.564 5.420 -2.004 1.00 15.00 H new ATOM 0 HG CYS A 43 3.555 2.058 -1.392 1.00 15.00 H new ATOM 680 N GLY A 44 1.813 7.277 -0.152 1.00 15.00 N ATOM 681 CA GLY A 44 1.986 8.703 0.050 1.00 15.00 C ATOM 682 C GLY A 44 2.618 9.373 -1.153 1.00 15.00 C ATOM 683 O GLY A 44 3.464 10.256 -1.011 1.00 15.00 O ATOM 0 H GLY A 44 0.887 6.998 -0.474 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.018 9.161 0.253 1.00 15.00 H new ATOM 0 HA3 GLY A 44 2.609 8.872 0.928 1.00 15.00 H new ATOM 687 N ILE A 45 2.205 8.943 -2.341 1.00 15.00 N ATOM 688 CA ILE A 45 2.728 9.491 -3.585 1.00 15.00 C ATOM 689 C ILE A 45 1.833 10.613 -4.112 1.00 15.00 C ATOM 690 O ILE A 45 1.648 11.641 -3.458 1.00 15.00 O ATOM 691 CB ILE A 45 2.895 8.375 -4.648 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.625 7.512 -4.734 1.00 15.00 C ATOM 693 CG2 ILE A 45 4.111 7.518 -4.333 1.00 15.00 C ATOM 694 CD1 ILE A 45 1.635 6.293 -3.832 1.00 15.00 C ATOM 0 H ILE A 45 1.505 8.212 -2.467 1.00 15.00 H new ATOM 0 HA ILE A 45 3.710 9.916 -3.378 1.00 15.00 H new ATOM 0 HB ILE A 45 3.050 8.845 -5.619 1.00 15.00 H new ATOM 0 HG12 ILE A 45 0.763 8.129 -4.481 1.00 15.00 H new ATOM 0 HG13 ILE A 45 1.491 7.185 -5.765 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.213 6.740 -5.089 1.00 15.00 H new ATOM 0 HG22 ILE A 45 5.005 8.142 -4.331 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.988 7.058 -3.353 1.00 15.00 H new ATOM 0 HD11 ILE A 45 0.703 5.742 -3.955 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.475 5.651 -4.098 1.00 15.00 H new ATOM 0 HD13 ILE A 45 1.735 6.609 -2.794 1.00 15.00 H new ATOM 706 N THR A 46 1.268 10.387 -5.275 1.00 15.00 N ATOM 707 CA THR A 46 0.368 11.309 -5.923 1.00 15.00 C ATOM 708 C THR A 46 -0.542 10.491 -6.788 1.00 15.00 C ATOM 709 O THR A 46 -0.100 9.598 -7.512 1.00 15.00 O ATOM 710 CB THR A 46 1.096 12.352 -6.761 1.00 15.00 C ATOM 711 OG1 THR A 46 2.014 11.742 -7.650 1.00 15.00 O ATOM 712 CG2 THR A 46 1.857 13.366 -5.934 1.00 15.00 C ATOM 0 H THR A 46 1.427 9.533 -5.810 1.00 15.00 H new ATOM 0 HA THR A 46 -0.184 11.867 -5.167 1.00 15.00 H new ATOM 0 HB THR A 46 0.310 12.872 -7.308 1.00 15.00 H new ATOM 0 HG1 THR A 46 2.467 12.433 -8.177 1.00 15.00 H new ATOM 0 HG21 THR A 46 2.351 14.078 -6.595 1.00 15.00 H new ATOM 0 HG22 THR A 46 1.164 13.897 -5.282 1.00 15.00 H new ATOM 0 HG23 THR A 46 2.605 12.854 -5.329 1.00 15.00 H new ATOM 720 N VAL A 47 -1.812 10.749 -6.665 1.00 15.00 N ATOM 721 CA VAL A 47 -2.791 10.004 -7.374 1.00 15.00 C ATOM 722 C VAL A 47 -2.482 9.827 -8.831 1.00 15.00 C ATOM 723 O VAL A 47 -2.756 8.774 -9.380 1.00 15.00 O ATOM 724 CB VAL A 47 -4.157 10.624 -7.155 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.978 10.680 -8.425 1.00 15.00 C ATOM 726 CG2 VAL A 47 -4.803 9.807 -6.094 1.00 15.00 C ATOM 0 H VAL A 47 -2.190 11.484 -6.068 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.784 8.993 -6.968 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.071 11.667 -6.849 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.947 11.133 -8.212 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.454 11.278 -9.171 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -5.126 9.670 -8.808 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -5.797 10.202 -5.886 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.886 8.774 -6.430 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.200 9.846 -5.187 1.00 15.00 H new ATOM 736 N SER A 48 -1.903 10.815 -9.468 1.00 15.00 N ATOM 737 CA SER A 48 -1.589 10.648 -10.876 1.00 15.00 C ATOM 738 C SER A 48 -0.728 9.407 -11.057 1.00 15.00 C ATOM 739 O SER A 48 -0.830 8.717 -12.068 1.00 15.00 O ATOM 740 CB SER A 48 -0.902 11.888 -11.452 1.00 15.00 C ATOM 741 OG SER A 48 -0.529 11.683 -12.803 1.00 15.00 O ATOM 0 H SER A 48 -1.645 11.713 -9.059 1.00 15.00 H new ATOM 0 HA SER A 48 -2.520 10.520 -11.429 1.00 15.00 H new ATOM 0 HB2 SER A 48 -1.573 12.744 -11.383 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.019 12.126 -10.860 1.00 15.00 H new ATOM 0 HG SER A 48 -0.094 12.490 -13.148 1.00 15.00 H new ATOM 747 N GLN A 49 0.068 9.080 -10.038 1.00 15.00 N ATOM 748 CA GLN A 49 0.869 7.866 -10.085 1.00 15.00 C ATOM 749 C GLN A 49 -0.100 6.703 -10.215 1.00 15.00 C ATOM 750 O GLN A 49 0.092 5.788 -11.010 1.00 15.00 O ATOM 751 CB GLN A 49 1.720 7.719 -8.822 1.00 15.00 C ATOM 752 CG GLN A 49 2.683 8.872 -8.606 1.00 15.00 C ATOM 753 CD GLN A 49 3.609 9.092 -9.785 1.00 15.00 C ATOM 754 OE1 GLN A 49 3.829 10.225 -10.214 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.158 8.007 -10.318 1.00 15.00 N ATOM 0 H GLN A 49 0.172 9.631 -9.186 1.00 15.00 H new ATOM 0 HA GLN A 49 1.559 7.896 -10.928 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.062 7.638 -7.957 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.286 6.789 -8.880 1.00 15.00 H new ATOM 0 HG2 GLN A 49 2.115 9.784 -8.421 1.00 15.00 H new ATOM 0 HG3 GLN A 49 3.278 8.680 -7.713 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.948 7.087 -9.931 1.00 15.00 H new ATOM 0 HE22 GLN A 49 4.789 8.094 -11.114 1.00 15.00 H new ATOM 764 N VAL A 50 -1.183 6.808 -9.449 1.00 15.00 N ATOM 765 CA VAL A 50 -2.262 5.845 -9.473 1.00 15.00 C ATOM 766 C VAL A 50 -3.196 6.201 -10.628 1.00 15.00 C ATOM 767 O VAL A 50 -3.384 5.418 -11.555 1.00 15.00 O ATOM 768 CB VAL A 50 -3.044 5.872 -8.142 1.00 15.00 C ATOM 769 CG1 VAL A 50 -4.179 4.859 -8.153 1.00 15.00 C ATOM 770 CG2 VAL A 50 -2.108 5.625 -6.967 1.00 15.00 C ATOM 0 H VAL A 50 -1.330 7.573 -8.791 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.855 4.843 -9.607 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.484 6.863 -8.028 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.712 4.900 -7.203 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.867 5.092 -8.966 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.772 3.858 -8.298 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.677 5.648 -6.038 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.634 4.650 -7.078 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -1.342 6.400 -6.943 1.00 15.00 H new ATOM 780 N SER A 51 -3.751 7.416 -10.573 1.00 15.00 N ATOM 781 CA SER A 51 -4.640 7.922 -11.613 1.00 15.00 C ATOM 782 C SER A 51 -4.193 7.493 -13.009 1.00 15.00 C ATOM 783 O SER A 51 -4.988 6.988 -13.802 1.00 15.00 O ATOM 784 CB SER A 51 -4.712 9.449 -11.545 1.00 15.00 C ATOM 785 OG SER A 51 -6.055 9.900 -11.585 1.00 15.00 O ATOM 0 H SER A 51 -3.595 8.071 -9.807 1.00 15.00 H new ATOM 0 HA SER A 51 -5.626 7.495 -11.432 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.235 9.798 -10.629 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.156 9.880 -12.378 1.00 15.00 H new ATOM 0 HG SER A 51 -6.073 10.879 -11.538 1.00 15.00 H new ATOM 791 N ASN A 52 -2.919 7.721 -13.308 1.00 15.00 N ATOM 792 CA ASN A 52 -2.363 7.384 -14.620 1.00 15.00 C ATOM 793 C ASN A 52 -2.096 5.884 -14.790 1.00 15.00 C ATOM 794 O ASN A 52 -2.318 5.329 -15.867 1.00 15.00 O ATOM 795 CB ASN A 52 -1.079 8.193 -14.875 1.00 15.00 C ATOM 796 CG ASN A 52 0.195 7.391 -14.661 1.00 15.00 C ATOM 797 OD1 ASN A 52 0.935 7.119 -15.607 1.00 15.00 O ATOM 798 ND2 ASN A 52 0.456 7.009 -13.418 1.00 15.00 N ATOM 0 H ASN A 52 -2.249 8.138 -12.662 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.116 7.651 -15.362 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.094 8.571 -15.897 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -1.068 9.060 -14.215 1.00 15.00 H new ATOM 0 HD21 ASN A 52 1.297 6.468 -13.217 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -0.184 7.256 -12.663 1.00 15.00 H new ATOM 805 N TRP A 53 -1.592 5.237 -13.742 1.00 15.00 N ATOM 806 CA TRP A 53 -1.267 3.811 -13.808 1.00 15.00 C ATOM 807 C TRP A 53 -2.437 2.969 -14.295 1.00 15.00 C ATOM 808 O TRP A 53 -2.300 2.177 -15.228 1.00 15.00 O ATOM 809 CB TRP A 53 -0.832 3.299 -12.439 1.00 15.00 C ATOM 810 CG TRP A 53 -0.256 1.918 -12.486 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.065 1.578 -12.498 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.988 0.689 -12.531 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.201 0.212 -12.545 1.00 15.00 N ATOM 814 CE2 TRP A 53 -0.047 -0.356 -12.566 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.348 0.373 -12.544 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.424 -1.695 -12.614 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.721 -0.955 -12.590 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.763 -1.976 -12.625 1.00 15.00 C ATOM 0 H TRP A 53 -1.400 5.673 -12.840 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.453 3.713 -14.526 1.00 15.00 H new ATOM 0 HB2 TRP A 53 -0.092 3.981 -12.021 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.689 3.306 -11.765 1.00 15.00 H new ATOM 0 HD1 TRP A 53 1.885 2.281 -12.474 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.085 -0.296 -12.562 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -3.094 1.153 -12.519 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.314 -2.483 -12.642 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.770 -1.211 -12.599 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -2.088 -3.005 -12.661 1.00 15.00 H new ATOM 829 N PHE A 54 -3.579 3.123 -13.643 1.00 15.00 N ATOM 830 CA PHE A 54 -4.762 2.351 -13.993 1.00 15.00 C ATOM 831 C PHE A 54 -5.263 2.728 -15.378 1.00 15.00 C ATOM 832 O PHE A 54 -5.616 1.863 -16.180 1.00 15.00 O ATOM 833 CB PHE A 54 -5.859 2.550 -12.945 1.00 15.00 C ATOM 834 CG PHE A 54 -5.445 2.086 -11.577 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.427 2.733 -10.902 1.00 15.00 C ATOM 836 CD2 PHE A 54 -6.059 1.002 -10.974 1.00 15.00 C ATOM 837 CE1 PHE A 54 -4.024 2.319 -9.655 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.662 0.576 -9.721 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.641 1.236 -9.058 1.00 15.00 C ATOM 0 H PHE A 54 -3.712 3.775 -12.870 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.491 1.295 -14.010 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -6.126 3.606 -12.901 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.753 2.008 -13.253 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.939 3.579 -11.363 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.856 0.484 -11.488 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -3.227 2.838 -9.143 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -6.148 -0.271 -9.259 1.00 15.00 H new ATOM 0 HZ PHE A 54 -4.328 0.906 -8.078 1.00 15.00 H new ATOM 849 N GLY A 55 -5.276 4.022 -15.660 1.00 15.00 N ATOM 850 CA GLY A 55 -5.718 4.487 -16.961 1.00 15.00 C ATOM 851 C GLY A 55 -4.692 4.213 -18.047 1.00 15.00 C ATOM 852 O GLY A 55 -4.996 4.303 -19.236 1.00 15.00 O ATOM 0 H GLY A 55 -4.990 4.758 -15.014 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.658 3.999 -17.220 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.918 5.558 -16.914 1.00 15.00 H new ATOM 856 N ASN A 56 -3.475 3.869 -17.632 1.00 15.00 N ATOM 857 CA ASN A 56 -2.399 3.571 -18.559 1.00 15.00 C ATOM 858 C ASN A 56 -2.283 2.069 -18.770 1.00 15.00 C ATOM 859 O ASN A 56 -2.421 1.585 -19.886 1.00 15.00 O ATOM 860 CB ASN A 56 -1.076 4.141 -18.040 1.00 15.00 C ATOM 861 CG ASN A 56 0.112 3.718 -18.880 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.593 2.503 -18.649 1.00 15.00 O flip ATOM 863 ND2 ASN A 56 0.592 4.473 -19.725 1.00 15.00 N flip ATOM 0 H ASN A 56 -3.213 3.791 -16.649 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.626 4.039 -19.517 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -1.135 5.229 -18.024 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -0.923 3.815 -17.011 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.190 5.399 -19.869 1.00 15.00 H new ATOM 0 HD22 ASN A 56 1.392 4.173 -20.282 1.00 15.00 H new ATOM 870 N LYS A 57 -2.042 1.335 -17.681 1.00 15.00 N ATOM 871 CA LYS A 57 -1.912 -0.119 -17.746 1.00 15.00 C ATOM 872 C LYS A 57 -3.092 -0.732 -18.482 1.00 15.00 C ATOM 873 O LYS A 57 -2.978 -1.814 -19.058 1.00 15.00 O ATOM 874 CB LYS A 57 -1.801 -0.706 -16.339 1.00 15.00 C ATOM 875 CG LYS A 57 -0.868 -1.902 -16.251 1.00 15.00 C ATOM 876 CD LYS A 57 0.532 -1.483 -15.832 1.00 15.00 C ATOM 877 CE LYS A 57 1.352 -2.669 -15.352 1.00 15.00 C ATOM 878 NZ LYS A 57 2.711 -2.687 -15.959 1.00 15.00 N ATOM 0 H LYS A 57 -1.933 1.725 -16.745 1.00 15.00 H new ATOM 0 HA LYS A 57 -1.002 -0.357 -18.297 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -1.450 0.069 -15.658 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -2.793 -1.004 -15.999 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -1.264 -2.622 -15.535 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.825 -2.404 -17.218 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.037 -1.008 -16.673 1.00 15.00 H new ATOM 0 HD3 LYS A 57 0.467 -0.740 -15.038 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.440 -2.634 -14.266 1.00 15.00 H new ATOM 0 HE3 LYS A 57 0.832 -3.594 -15.600 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 3.238 -3.511 -15.606 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 2.628 -2.746 -16.994 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.218 -1.816 -15.702 1.00 15.00 H new