USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 442 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 19 THR OG1 : rot 64:sc= -0.839 USER MOD Set 1.2: A 21 ASN : amide:sc= -0.0015 K(o=-0.84,f=-1.6) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0.661 USER MOD Set 2.2: A 34 LYS NZ :NH3+ 164:sc= 0.749 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc=-0.000993 USER MOD Single : A 17 TYR OH : rot 150:sc= 0 USER MOD Single : A 22 CYS SG : rot -34:sc= 0.00695 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -7:sc= 0.768! USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.35 K(o=-0.35,f=-3.6!) USER MOD Single : A 49 SER OG : rot 21:sc= 0.106 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= -1.51! C(o=-1.5!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 77 N GLY A 9 3.733 -4.881 -0.677 1.00 0.00 N ATOM 78 CA GLY A 9 2.426 -4.261 -0.558 1.00 0.00 C ATOM 79 C GLY A 9 2.512 -2.780 -0.247 1.00 0.00 C ATOM 80 O GLY A 9 2.880 -2.392 0.862 1.00 0.00 O ATOM 0 HA2 GLY A 9 1.874 -4.402 -1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.860 -4.762 0.228 1.00 0.00 H new ATOM 84 N TYR A 10 2.174 -1.951 -1.228 1.00 0.00 N ATOM 85 CA TYR A 10 2.219 -0.504 -1.054 1.00 0.00 C ATOM 86 C TYR A 10 0.977 0.155 -1.646 1.00 0.00 C ATOM 87 O TYR A 10 0.661 -0.031 -2.821 1.00 0.00 O ATOM 88 CB TYR A 10 3.476 0.071 -1.710 1.00 0.00 C ATOM 89 CG TYR A 10 4.719 -0.066 -0.860 1.00 0.00 C ATOM 90 CD1 TYR A 10 5.464 -1.238 -0.869 1.00 0.00 C ATOM 91 CD2 TYR A 10 5.147 0.977 -0.048 1.00 0.00 C ATOM 92 CE1 TYR A 10 6.601 -1.368 -0.094 1.00 0.00 C ATOM 93 CE2 TYR A 10 6.283 0.856 0.729 1.00 0.00 C ATOM 94 CZ TYR A 10 7.006 -0.318 0.703 1.00 0.00 C ATOM 95 OH TYR A 10 8.137 -0.442 1.477 1.00 0.00 O ATOM 0 H TYR A 10 1.866 -2.256 -2.151 1.00 0.00 H new ATOM 0 HA TYR A 10 2.246 -0.293 0.015 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.641 -0.432 -2.663 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.311 1.126 -1.930 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.150 -2.062 -1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.582 1.897 -0.024 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.169 -2.286 -0.112 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.603 1.677 1.354 1.00 0.00 H new ATOM 0 HH TYR A 10 8.283 0.388 1.978 1.00 0.00 H new ATOM 105 N VAL A 11 0.275 0.927 -0.822 1.00 0.00 N ATOM 106 CA VAL A 11 -0.933 1.616 -1.262 1.00 0.00 C ATOM 107 C VAL A 11 -0.878 3.098 -0.912 1.00 0.00 C ATOM 108 O VAL A 11 -0.423 3.475 0.169 1.00 0.00 O ATOM 109 CB VAL A 11 -2.194 0.996 -0.631 1.00 0.00 C ATOM 110 CG1 VAL A 11 -2.262 -0.494 -0.925 1.00 0.00 C ATOM 111 CG2 VAL A 11 -2.220 1.254 0.868 1.00 0.00 C ATOM 0 H VAL A 11 0.522 1.091 0.154 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.986 1.504 -2.345 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.071 1.469 -1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.160 -0.914 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.293 -0.651 -2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.382 -0.987 -0.512 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.117 0.809 1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.338 0.810 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.223 2.328 1.052 1.00 0.00 H new ATOM 121 N ILE A 12 -1.345 3.935 -1.832 1.00 0.00 N ATOM 122 CA ILE A 12 -1.351 5.377 -1.620 1.00 0.00 C ATOM 123 C ILE A 12 -2.750 5.877 -1.278 1.00 0.00 C ATOM 124 O ILE A 12 -3.747 5.230 -1.598 1.00 0.00 O ATOM 125 CB ILE A 12 -0.837 6.131 -2.861 1.00 0.00 C ATOM 126 CG1 ILE A 12 -0.414 7.552 -2.482 1.00 0.00 C ATOM 127 CG2 ILE A 12 -1.907 6.161 -3.942 1.00 0.00 C ATOM 128 CD1 ILE A 12 0.304 8.285 -3.594 1.00 0.00 C ATOM 0 H ILE A 12 -1.724 3.639 -2.732 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.683 5.575 -0.782 1.00 0.00 H new ATOM 0 HB ILE A 12 0.034 5.606 -3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.298 8.121 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.236 7.508 -1.608 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.530 6.697 -4.813 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.165 5.141 -4.227 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.795 6.666 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.574 9.285 -3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.207 7.738 -3.867 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.351 8.361 -4.462 1.00 0.00 H new ATOM 140 N ALA A 13 -2.817 7.034 -0.627 1.00 0.00 N ATOM 141 CA ALA A 13 -4.094 7.623 -0.246 1.00 0.00 C ATOM 142 C ALA A 13 -4.669 8.469 -1.377 1.00 0.00 C ATOM 143 O ALA A 13 -3.943 9.205 -2.046 1.00 0.00 O ATOM 144 CB ALA A 13 -3.934 8.462 1.013 1.00 0.00 C ATOM 0 H ALA A 13 -2.001 7.582 -0.353 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.793 6.812 -0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.896 8.896 1.286 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.576 7.832 1.827 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.215 9.260 0.829 1.00 0.00 H new ATOM 150 N LEU A 14 -5.976 8.358 -1.587 1.00 0.00 N ATOM 151 CA LEU A 14 -6.649 9.112 -2.639 1.00 0.00 C ATOM 152 C LEU A 14 -7.204 10.426 -2.098 1.00 0.00 C ATOM 153 O LEU A 14 -7.170 11.452 -2.777 1.00 0.00 O ATOM 154 CB LEU A 14 -7.779 8.280 -3.248 1.00 0.00 C ATOM 155 CG LEU A 14 -7.359 6.983 -3.941 1.00 0.00 C ATOM 156 CD1 LEU A 14 -8.577 6.130 -4.258 1.00 0.00 C ATOM 157 CD2 LEU A 14 -6.573 7.286 -5.208 1.00 0.00 C ATOM 0 H LEU A 14 -6.591 7.753 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.916 9.340 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.488 8.033 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.310 8.899 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.715 6.423 -3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.259 5.211 -4.751 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.100 5.884 -3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.247 6.683 -4.917 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.282 6.352 -5.688 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.193 7.867 -5.891 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.680 7.857 -4.954 1.00 0.00 H new ATOM 169 N ARG A 15 -7.712 10.386 -0.870 1.00 0.00 N ATOM 170 CA ARG A 15 -8.273 11.573 -0.237 1.00 0.00 C ATOM 171 C ARG A 15 -7.748 11.730 1.187 1.00 0.00 C ATOM 172 O ARG A 15 -7.410 10.746 1.846 1.00 0.00 O ATOM 173 CB ARG A 15 -9.801 11.496 -0.223 1.00 0.00 C ATOM 174 CG ARG A 15 -10.339 10.151 0.236 1.00 0.00 C ATOM 175 CD ARG A 15 -10.523 10.111 1.745 1.00 0.00 C ATOM 176 NE ARG A 15 -11.428 11.156 2.214 1.00 0.00 N ATOM 177 CZ ARG A 15 -11.723 11.353 3.494 1.00 0.00 C ATOM 178 NH1 ARG A 15 -11.186 10.580 4.428 1.00 0.00 N ATOM 179 NH2 ARG A 15 -12.556 12.326 3.842 1.00 0.00 N ATOM 0 H ARG A 15 -7.746 9.545 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.965 12.443 -0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.190 12.276 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.176 11.705 -1.225 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -11.293 9.953 -0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.654 9.360 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.913 9.136 2.037 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.554 10.225 2.231 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.857 11.769 1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.545 9.832 4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.414 10.733 5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.970 12.923 3.126 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.782 12.477 4.825 1.00 0.00 H new ATOM 193 N SER A 16 -7.682 12.972 1.655 1.00 0.00 N ATOM 194 CA SER A 16 -7.195 13.257 2.999 1.00 0.00 C ATOM 195 C SER A 16 -8.033 12.532 4.047 1.00 0.00 C ATOM 196 O SER A 16 -9.263 12.574 4.012 1.00 0.00 O ATOM 197 CB SER A 16 -7.219 14.764 3.264 1.00 0.00 C ATOM 198 OG SER A 16 -8.539 15.218 3.506 1.00 0.00 O ATOM 0 H SER A 16 -7.960 13.797 1.123 1.00 0.00 H new ATOM 0 HA SER A 16 -6.168 12.899 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.588 14.996 4.122 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.800 15.294 2.408 1.00 0.00 H new ATOM 0 HG SER A 16 -8.527 16.183 3.674 1.00 0.00 H new ATOM 204 N TYR A 17 -7.359 11.866 4.978 1.00 0.00 N ATOM 205 CA TYR A 17 -8.040 11.129 6.035 1.00 0.00 C ATOM 206 C TYR A 17 -7.674 11.683 7.409 1.00 0.00 C ATOM 207 O TYR A 17 -6.737 11.209 8.052 1.00 0.00 O ATOM 208 CB TYR A 17 -7.684 9.643 5.961 1.00 0.00 C ATOM 209 CG TYR A 17 -8.534 8.771 6.856 1.00 0.00 C ATOM 210 CD1 TYR A 17 -9.736 8.240 6.403 1.00 0.00 C ATOM 211 CD2 TYR A 17 -8.137 8.478 8.155 1.00 0.00 C ATOM 212 CE1 TYR A 17 -10.517 7.443 7.218 1.00 0.00 C ATOM 213 CE2 TYR A 17 -8.911 7.681 8.976 1.00 0.00 C ATOM 214 CZ TYR A 17 -10.100 7.166 8.503 1.00 0.00 C ATOM 215 OH TYR A 17 -10.874 6.372 9.318 1.00 0.00 O ATOM 0 H TYR A 17 -6.341 11.822 5.022 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.114 11.246 5.890 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.790 9.304 4.931 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.636 9.515 6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.065 8.454 5.397 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.207 8.880 8.529 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.449 7.039 6.851 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.587 7.462 9.983 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.298 5.888 9.946 1.00 0.00 H new ATOM 225 N ILE A 18 -8.421 12.688 7.852 1.00 0.00 N ATOM 226 CA ILE A 18 -8.177 13.306 9.150 1.00 0.00 C ATOM 227 C ILE A 18 -9.047 12.675 10.231 1.00 0.00 C ATOM 228 O ILE A 18 -10.275 12.672 10.134 1.00 0.00 O ATOM 229 CB ILE A 18 -8.445 14.822 9.111 1.00 0.00 C ATOM 230 CG1 ILE A 18 -7.398 15.525 8.245 1.00 0.00 C ATOM 231 CG2 ILE A 18 -8.448 15.396 10.520 1.00 0.00 C ATOM 232 CD1 ILE A 18 -5.978 15.100 8.550 1.00 0.00 C ATOM 0 H ILE A 18 -9.200 13.092 7.332 1.00 0.00 H new ATOM 0 HA ILE A 18 -7.127 13.137 9.388 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.427 14.991 8.669 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.612 15.323 7.195 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.485 16.602 8.387 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.639 16.468 10.476 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.228 14.913 11.108 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.479 15.219 10.987 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.289 15.638 7.899 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.746 15.327 9.591 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.875 14.028 8.381 1.00 0.00 H new ATOM 244 N THR A 19 -8.403 12.141 11.265 1.00 0.00 N ATOM 245 CA THR A 19 -9.118 11.507 12.366 1.00 0.00 C ATOM 246 C THR A 19 -8.563 11.958 13.713 1.00 0.00 C ATOM 247 O THR A 19 -7.367 11.833 13.975 1.00 0.00 O ATOM 248 CB THR A 19 -9.037 9.972 12.278 1.00 0.00 C ATOM 249 OG1 THR A 19 -9.404 9.389 13.534 1.00 0.00 O ATOM 250 CG2 THR A 19 -7.634 9.525 11.897 1.00 0.00 C ATOM 0 H THR A 19 -7.388 12.135 11.363 1.00 0.00 H new ATOM 0 HA THR A 19 -10.161 11.813 12.285 1.00 0.00 H new ATOM 0 HB THR A 19 -9.730 9.638 11.506 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.341 9.599 13.731 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.601 8.437 11.841 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.369 9.946 10.927 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.925 9.871 12.649 1.00 0.00 H new ATOM 258 N ASP A 20 -9.440 12.481 14.563 1.00 0.00 N ATOM 259 CA ASP A 20 -9.038 12.949 15.884 1.00 0.00 C ATOM 260 C ASP A 20 -9.041 11.802 16.891 1.00 0.00 C ATOM 261 O ASP A 20 -9.362 11.993 18.063 1.00 0.00 O ATOM 262 CB ASP A 20 -9.971 14.064 16.360 1.00 0.00 C ATOM 263 CG ASP A 20 -9.551 15.428 15.848 1.00 0.00 C ATOM 264 OD1 ASP A 20 -8.335 15.643 15.664 1.00 0.00 O ATOM 265 OD2 ASP A 20 -10.438 16.279 15.632 1.00 0.00 O ATOM 0 H ASP A 20 -10.434 12.591 14.361 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.024 13.342 15.810 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -10.987 13.851 16.027 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.989 14.078 17.450 1.00 0.00 H new ATOM 270 N ASN A 21 -8.683 10.611 16.424 1.00 0.00 N ATOM 271 CA ASN A 21 -8.646 9.433 17.282 1.00 0.00 C ATOM 272 C ASN A 21 -7.234 8.859 17.359 1.00 0.00 C ATOM 273 O ASN A 21 -6.368 9.207 16.556 1.00 0.00 O ATOM 274 CB ASN A 21 -9.613 8.367 16.763 1.00 0.00 C ATOM 275 CG ASN A 21 -11.059 8.821 16.822 1.00 0.00 C ATOM 276 OD1 ASN A 21 -11.467 9.726 16.094 1.00 0.00 O ATOM 277 ND2 ASN A 21 -11.842 8.192 17.691 1.00 0.00 N ATOM 0 H ASN A 21 -8.414 10.436 15.456 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.952 9.735 18.284 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.355 8.116 15.734 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.496 7.457 17.351 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.824 8.454 17.775 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.461 7.447 18.275 1.00 0.00 H new ATOM 284 N CYS A 22 -7.011 7.981 18.330 1.00 0.00 N ATOM 285 CA CYS A 22 -5.704 7.359 18.513 1.00 0.00 C ATOM 286 C CYS A 22 -5.707 5.924 17.995 1.00 0.00 C ATOM 287 O CYS A 22 -4.654 5.302 17.854 1.00 0.00 O ATOM 288 CB CYS A 22 -5.308 7.380 19.990 1.00 0.00 C ATOM 289 SG CYS A 22 -3.575 6.963 20.295 1.00 0.00 S ATOM 0 H CYS A 22 -7.718 7.684 19.003 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.974 7.931 17.941 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.509 8.372 20.395 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.941 6.679 20.535 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.185 6.072 19.433 1.00 0.00 H new ATOM 295 N SER A 23 -6.898 5.405 17.714 1.00 0.00 N ATOM 296 CA SER A 23 -7.039 4.041 17.217 1.00 0.00 C ATOM 297 C SER A 23 -6.956 4.007 15.694 1.00 0.00 C ATOM 298 O SER A 23 -6.617 2.981 15.102 1.00 0.00 O ATOM 299 CB SER A 23 -8.368 3.442 17.681 1.00 0.00 C ATOM 300 OG SER A 23 -9.452 3.968 16.935 1.00 0.00 O ATOM 0 H SER A 23 -7.779 5.908 17.822 1.00 0.00 H new ATOM 0 HA SER A 23 -6.220 3.446 17.621 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.340 2.358 17.572 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.515 3.652 18.740 1.00 0.00 H new ATOM 0 HG SER A 23 -10.290 3.568 17.249 1.00 0.00 H new ATOM 306 N LEU A 24 -7.269 5.134 15.066 1.00 0.00 N ATOM 307 CA LEU A 24 -7.231 5.235 13.611 1.00 0.00 C ATOM 308 C LEU A 24 -5.948 5.917 13.146 1.00 0.00 C ATOM 309 O LEU A 24 -5.237 6.534 13.940 1.00 0.00 O ATOM 310 CB LEU A 24 -8.447 6.011 13.101 1.00 0.00 C ATOM 311 CG LEU A 24 -9.786 5.662 13.752 1.00 0.00 C ATOM 312 CD1 LEU A 24 -10.907 6.492 13.145 1.00 0.00 C ATOM 313 CD2 LEU A 24 -10.080 4.176 13.605 1.00 0.00 C ATOM 0 H LEU A 24 -7.552 5.991 15.541 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.254 4.225 13.201 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.261 7.075 13.246 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.534 5.847 12.027 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.723 5.896 14.815 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.852 6.230 13.621 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.702 7.551 13.303 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.971 6.291 12.076 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.037 3.946 14.074 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.123 3.917 12.547 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.291 3.599 14.088 1.00 0.00 H new ATOM 325 N LEU A 25 -5.658 5.802 11.855 1.00 0.00 N ATOM 326 CA LEU A 25 -4.461 6.409 11.282 1.00 0.00 C ATOM 327 C LEU A 25 -4.793 7.735 10.605 1.00 0.00 C ATOM 328 O LEU A 25 -5.842 7.876 9.976 1.00 0.00 O ATOM 329 CB LEU A 25 -3.814 5.457 10.275 1.00 0.00 C ATOM 330 CG LEU A 25 -2.829 6.089 9.291 1.00 0.00 C ATOM 331 CD1 LEU A 25 -1.497 6.365 9.972 1.00 0.00 C ATOM 332 CD2 LEU A 25 -2.634 5.189 8.079 1.00 0.00 C ATOM 0 H LEU A 25 -6.235 5.294 11.185 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.759 6.602 12.093 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.293 4.675 10.827 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.605 4.971 9.704 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.243 7.038 8.951 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.809 6.815 9.256 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.650 7.049 10.807 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.076 5.430 10.341 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.930 5.655 7.389 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.242 4.224 8.401 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.590 5.042 7.577 1.00 0.00 H new ATOM 344 N SER A 26 -3.892 8.703 10.737 1.00 0.00 N ATOM 345 CA SER A 26 -4.091 10.018 10.138 1.00 0.00 C ATOM 346 C SER A 26 -3.042 10.290 9.064 1.00 0.00 C ATOM 347 O SER A 26 -1.856 10.435 9.361 1.00 0.00 O ATOM 348 CB SER A 26 -4.030 11.105 11.213 1.00 0.00 C ATOM 349 OG SER A 26 -2.690 11.472 11.493 1.00 0.00 O ATOM 0 H SER A 26 -3.018 8.602 11.253 1.00 0.00 H new ATOM 0 HA SER A 26 -5.076 10.033 9.671 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.588 11.980 10.881 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.510 10.747 12.124 1.00 0.00 H new ATOM 0 HG SER A 26 -2.080 10.872 11.015 1.00 0.00 H new ATOM 355 N PHE A 27 -3.488 10.358 7.815 1.00 0.00 N ATOM 356 CA PHE A 27 -2.589 10.612 6.695 1.00 0.00 C ATOM 357 C PHE A 27 -3.165 11.676 5.765 1.00 0.00 C ATOM 358 O PHE A 27 -4.339 12.034 5.865 1.00 0.00 O ATOM 359 CB PHE A 27 -2.335 9.320 5.914 1.00 0.00 C ATOM 360 CG PHE A 27 -3.592 8.652 5.436 1.00 0.00 C ATOM 361 CD1 PHE A 27 -4.261 9.124 4.318 1.00 0.00 C ATOM 362 CD2 PHE A 27 -4.104 7.551 6.103 1.00 0.00 C ATOM 363 CE1 PHE A 27 -5.418 8.511 3.876 1.00 0.00 C ATOM 364 CE2 PHE A 27 -5.261 6.934 5.666 1.00 0.00 C ATOM 365 CZ PHE A 27 -5.918 7.414 4.550 1.00 0.00 C ATOM 0 H PHE A 27 -4.467 10.241 7.552 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.644 10.978 7.096 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.702 9.543 5.055 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.782 8.625 6.546 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.874 9.981 3.786 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.593 7.170 6.975 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.931 8.889 3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.651 6.078 6.196 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.821 6.932 4.205 1.00 0.00 H new ATOM 375 N HIS A 28 -2.330 12.178 4.861 1.00 0.00 N ATOM 376 CA HIS A 28 -2.755 13.201 3.912 1.00 0.00 C ATOM 377 C HIS A 28 -2.736 12.662 2.486 1.00 0.00 C ATOM 378 O HIS A 28 -1.818 11.938 2.098 1.00 0.00 O ATOM 379 CB HIS A 28 -1.852 14.431 4.018 1.00 0.00 C ATOM 380 CG HIS A 28 -2.024 15.193 5.295 1.00 0.00 C ATOM 381 ND1 HIS A 28 -1.145 15.098 6.353 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.981 16.070 5.680 1.00 0.00 C ATOM 383 CE1 HIS A 28 -1.555 15.881 7.335 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.667 16.483 6.952 1.00 0.00 N ATOM 0 H HIS A 28 -1.355 11.893 4.766 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.777 13.488 4.158 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.812 14.117 3.930 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.057 15.095 3.178 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.833 16.386 5.096 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.064 16.007 8.289 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.205 17.146 7.510 1.00 0.00 H new ATOM 393 N ARG A 29 -3.754 13.017 1.710 1.00 0.00 N ATOM 394 CA ARG A 29 -3.855 12.567 0.327 1.00 0.00 C ATOM 395 C ARG A 29 -2.483 12.555 -0.342 1.00 0.00 C ATOM 396 O ARG A 29 -1.634 13.397 -0.055 1.00 0.00 O ATOM 397 CB ARG A 29 -4.809 13.470 -0.458 1.00 0.00 C ATOM 398 CG ARG A 29 -4.141 14.709 -1.032 1.00 0.00 C ATOM 399 CD ARG A 29 -5.166 15.754 -1.443 1.00 0.00 C ATOM 400 NE ARG A 29 -5.627 15.558 -2.814 1.00 0.00 N ATOM 401 CZ ARG A 29 -6.455 16.391 -3.437 1.00 0.00 C ATOM 402 NH1 ARG A 29 -6.908 17.469 -2.814 1.00 0.00 N ATOM 403 NH2 ARG A 29 -6.829 16.144 -4.686 1.00 0.00 N ATOM 0 H ARG A 29 -4.521 13.615 2.016 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.248 11.550 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.252 12.896 -1.272 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.625 13.777 0.196 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.463 15.134 -0.292 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.537 14.431 -1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.018 15.713 -0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.729 16.748 -1.346 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.296 14.738 -3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.622 17.661 -1.854 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.543 18.106 -3.294 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.481 15.315 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.464 16.783 -5.164 1.00 0.00 H new ATOM 417 N GLY A 30 -2.275 11.592 -1.236 1.00 0.00 N ATOM 418 CA GLY A 30 -1.005 11.488 -1.931 1.00 0.00 C ATOM 419 C GLY A 30 0.032 10.725 -1.131 1.00 0.00 C ATOM 420 O GLY A 30 0.967 10.157 -1.696 1.00 0.00 O ATOM 0 H GLY A 30 -2.963 10.883 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.158 10.991 -2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.629 12.488 -2.147 1.00 0.00 H new ATOM 424 N ASP A 31 -0.130 10.714 0.187 1.00 0.00 N ATOM 425 CA ASP A 31 0.801 10.016 1.066 1.00 0.00 C ATOM 426 C ASP A 31 0.629 8.504 0.949 1.00 0.00 C ATOM 427 O ASP A 31 -0.475 8.010 0.719 1.00 0.00 O ATOM 428 CB ASP A 31 0.592 10.454 2.517 1.00 0.00 C ATOM 429 CG ASP A 31 1.739 10.040 3.417 1.00 0.00 C ATOM 430 OD1 ASP A 31 2.279 8.932 3.218 1.00 0.00 O ATOM 431 OD2 ASP A 31 2.095 10.823 4.322 1.00 0.00 O ATOM 0 H ASP A 31 -0.897 11.181 0.671 1.00 0.00 H new ATOM 0 HA ASP A 31 1.815 10.274 0.759 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.478 11.537 2.554 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.336 10.023 2.894 1.00 0.00 H new ATOM 436 N LEU A 32 1.729 7.776 1.108 1.00 0.00 N ATOM 437 CA LEU A 32 1.701 6.320 1.019 1.00 0.00 C ATOM 438 C LEU A 32 1.704 5.689 2.408 1.00 0.00 C ATOM 439 O LEU A 32 2.550 6.009 3.243 1.00 0.00 O ATOM 440 CB LEU A 32 2.900 5.815 0.214 1.00 0.00 C ATOM 441 CG LEU A 32 2.710 4.481 -0.508 1.00 0.00 C ATOM 442 CD1 LEU A 32 3.814 4.267 -1.532 1.00 0.00 C ATOM 443 CD2 LEU A 32 2.677 3.334 0.491 1.00 0.00 C ATOM 0 H LEU A 32 2.650 8.170 1.299 1.00 0.00 H new ATOM 0 HA LEU A 32 0.782 6.030 0.510 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.160 6.572 -0.526 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.752 5.722 0.888 1.00 0.00 H new ATOM 0 HG LEU A 32 1.755 4.506 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.663 3.313 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.791 5.073 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.781 4.262 -1.029 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.541 2.392 -0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.616 3.306 1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.850 3.481 1.186 1.00 0.00 H new ATOM 455 N ILE A 33 0.755 4.790 2.646 1.00 0.00 N ATOM 456 CA ILE A 33 0.651 4.113 3.932 1.00 0.00 C ATOM 457 C ILE A 33 1.300 2.734 3.881 1.00 0.00 C ATOM 458 O ILE A 33 0.706 1.774 3.389 1.00 0.00 O ATOM 459 CB ILE A 33 -0.817 3.961 4.372 1.00 0.00 C ATOM 460 CG1 ILE A 33 -1.494 5.331 4.448 1.00 0.00 C ATOM 461 CG2 ILE A 33 -0.897 3.248 5.714 1.00 0.00 C ATOM 462 CD1 ILE A 33 -2.001 5.830 3.113 1.00 0.00 C ATOM 0 H ILE A 33 0.047 4.514 1.965 1.00 0.00 H new ATOM 0 HA ILE A 33 1.177 4.733 4.658 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.342 3.358 3.631 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.329 5.276 5.147 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.786 6.055 4.852 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.941 3.148 6.011 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.448 2.258 5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.359 3.826 6.466 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.469 6.806 3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.167 5.917 2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.733 5.127 2.716 1.00 0.00 H new ATOM 474 N LYS A 34 2.522 2.641 4.394 1.00 0.00 N ATOM 475 CA LYS A 34 3.253 1.380 4.410 1.00 0.00 C ATOM 476 C LYS A 34 2.432 0.285 5.084 1.00 0.00 C ATOM 477 O LYS A 34 1.973 0.446 6.216 1.00 0.00 O ATOM 478 CB LYS A 34 4.589 1.550 5.136 1.00 0.00 C ATOM 479 CG LYS A 34 5.528 0.367 4.966 1.00 0.00 C ATOM 480 CD LYS A 34 6.983 0.790 5.080 1.00 0.00 C ATOM 481 CE LYS A 34 7.887 -0.397 5.375 1.00 0.00 C ATOM 482 NZ LYS A 34 7.902 -1.375 4.252 1.00 0.00 N ATOM 0 H LYS A 34 3.028 3.426 4.805 1.00 0.00 H new ATOM 0 HA LYS A 34 3.443 1.085 3.378 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.081 2.450 4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.399 1.703 6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.307 -0.386 5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.358 -0.097 3.995 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.298 1.267 4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.086 1.533 5.871 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.901 -0.044 5.562 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.549 -0.894 6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.714 -2.016 4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.021 -1.927 4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.982 -0.865 3.349 1.00 0.00 H new ATOM 496 N LEU A 35 2.252 -0.829 4.384 1.00 0.00 N ATOM 497 CA LEU A 35 1.487 -1.952 4.915 1.00 0.00 C ATOM 498 C LEU A 35 2.336 -2.785 5.871 1.00 0.00 C ATOM 499 O LEU A 35 3.072 -3.677 5.448 1.00 0.00 O ATOM 500 CB LEU A 35 0.973 -2.831 3.774 1.00 0.00 C ATOM 501 CG LEU A 35 -0.067 -2.194 2.852 1.00 0.00 C ATOM 502 CD1 LEU A 35 -0.246 -3.027 1.592 1.00 0.00 C ATOM 503 CD2 LEU A 35 -1.394 -2.031 3.579 1.00 0.00 C ATOM 0 H LEU A 35 2.625 -0.979 3.447 1.00 0.00 H new ATOM 0 HA LEU A 35 0.637 -1.551 5.467 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.825 -3.141 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.542 -3.735 4.204 1.00 0.00 H new ATOM 0 HG LEU A 35 0.290 -1.206 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.990 -2.558 0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.704 -3.092 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.580 -4.029 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.123 -1.576 2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.756 -3.008 3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.255 -1.392 4.451 1.00 0.00 H new ATOM 515 N LEU A 36 2.227 -2.489 7.161 1.00 0.00 N ATOM 516 CA LEU A 36 2.983 -3.212 8.179 1.00 0.00 C ATOM 517 C LEU A 36 2.499 -4.654 8.294 1.00 0.00 C ATOM 518 O LEU A 36 1.340 -4.969 8.025 1.00 0.00 O ATOM 519 CB LEU A 36 2.856 -2.510 9.531 1.00 0.00 C ATOM 520 CG LEU A 36 3.342 -1.061 9.583 1.00 0.00 C ATOM 521 CD1 LEU A 36 2.651 -0.306 10.708 1.00 0.00 C ATOM 522 CD2 LEU A 36 4.853 -1.011 9.756 1.00 0.00 C ATOM 0 H LEU A 36 1.623 -1.754 7.528 1.00 0.00 H new ATOM 0 HA LEU A 36 4.031 -3.223 7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.809 -2.532 9.832 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.413 -3.086 10.271 1.00 0.00 H new ATOM 0 HG LEU A 36 3.088 -0.579 8.639 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.010 0.723 10.729 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.574 -0.312 10.542 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.874 -0.788 11.660 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.181 0.028 9.791 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.130 -1.510 10.685 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.332 -1.515 8.917 1.00 0.00 H new ATOM 534 N PRO A 37 3.406 -5.552 8.707 1.00 0.00 N ATOM 535 CA PRO A 37 3.094 -6.975 8.871 1.00 0.00 C ATOM 536 C PRO A 37 2.160 -7.231 10.049 1.00 0.00 C ATOM 537 O PRO A 37 2.597 -7.299 11.197 1.00 0.00 O ATOM 538 CB PRO A 37 4.463 -7.611 9.126 1.00 0.00 C ATOM 539 CG PRO A 37 5.291 -6.512 9.698 1.00 0.00 C ATOM 540 CD PRO A 37 4.806 -5.246 9.046 1.00 0.00 C ATOM 0 HA PRO A 37 2.575 -7.381 8.003 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.387 -8.450 9.817 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.899 -7.996 8.204 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.178 -6.461 10.781 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.350 -6.675 9.495 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.879 -4.393 9.721 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.390 -5.002 8.159 1.00 0.00 H new ATOM 548 N VAL A 38 0.871 -7.375 9.756 1.00 0.00 N ATOM 549 CA VAL A 38 -0.125 -7.626 10.790 1.00 0.00 C ATOM 550 C VAL A 38 -0.515 -9.099 10.832 1.00 0.00 C ATOM 551 O VAL A 38 -0.272 -9.843 9.882 1.00 0.00 O ATOM 552 CB VAL A 38 -1.391 -6.777 10.568 1.00 0.00 C ATOM 553 CG1 VAL A 38 -1.995 -7.066 9.202 1.00 0.00 C ATOM 554 CG2 VAL A 38 -2.404 -7.034 11.673 1.00 0.00 C ATOM 0 H VAL A 38 0.493 -7.322 8.810 1.00 0.00 H new ATOM 0 HA VAL A 38 0.329 -7.346 11.741 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.112 -5.724 10.600 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.888 -6.457 9.063 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.269 -6.827 8.425 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.261 -8.121 9.138 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.292 -6.426 11.501 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.680 -8.088 11.675 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.966 -6.772 12.636 1.00 0.00 H new ATOM 564 N ALA A 39 -1.121 -9.514 11.939 1.00 0.00 N ATOM 565 CA ALA A 39 -1.547 -10.898 12.104 1.00 0.00 C ATOM 566 C ALA A 39 -2.881 -11.148 11.409 1.00 0.00 C ATOM 567 O ALA A 39 -3.019 -12.088 10.625 1.00 0.00 O ATOM 568 CB ALA A 39 -1.645 -11.248 13.582 1.00 0.00 C ATOM 0 H ALA A 39 -1.328 -8.911 12.735 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.799 -11.540 11.639 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.964 -12.285 13.690 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.670 -11.118 14.052 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.371 -10.593 14.064 1.00 0.00 H new ATOM 574 N THR A 40 -3.863 -10.302 11.702 1.00 0.00 N ATOM 575 CA THR A 40 -5.187 -10.432 11.107 1.00 0.00 C ATOM 576 C THR A 40 -5.848 -9.070 10.931 1.00 0.00 C ATOM 577 O THR A 40 -5.615 -8.149 11.716 1.00 0.00 O ATOM 578 CB THR A 40 -6.103 -11.327 11.964 1.00 0.00 C ATOM 579 OG1 THR A 40 -7.295 -11.645 11.238 1.00 0.00 O ATOM 580 CG2 THR A 40 -6.467 -10.636 13.269 1.00 0.00 C ATOM 0 H THR A 40 -3.766 -9.519 12.348 1.00 0.00 H new ATOM 0 HA THR A 40 -5.049 -10.895 10.130 1.00 0.00 H new ATOM 0 HB THR A 40 -5.564 -12.245 12.196 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.871 -12.215 11.789 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.114 -11.287 13.857 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.559 -10.421 13.833 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.989 -9.704 13.054 1.00 0.00 H new ATOM 588 N LEU A 41 -6.673 -8.947 9.898 1.00 0.00 N ATOM 589 CA LEU A 41 -7.369 -7.695 9.619 1.00 0.00 C ATOM 590 C LEU A 41 -8.689 -7.955 8.900 1.00 0.00 C ATOM 591 O LEU A 41 -8.937 -9.059 8.418 1.00 0.00 O ATOM 592 CB LEU A 41 -6.487 -6.775 8.773 1.00 0.00 C ATOM 593 CG LEU A 41 -5.530 -5.867 9.546 1.00 0.00 C ATOM 594 CD1 LEU A 41 -4.501 -5.255 8.608 1.00 0.00 C ATOM 595 CD2 LEU A 41 -6.302 -4.778 10.277 1.00 0.00 C ATOM 0 H LEU A 41 -6.877 -9.699 9.239 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.584 -7.208 10.570 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.901 -7.392 8.092 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.134 -6.149 8.159 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.004 -6.471 10.286 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.828 -4.612 9.176 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.927 -6.049 8.130 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.009 -4.665 7.845 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.605 -4.141 10.822 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.855 -4.177 9.555 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.000 -5.235 10.978 1.00 0.00 H new ATOM 607 N GLU A 42 -9.532 -6.928 8.832 1.00 0.00 N ATOM 608 CA GLU A 42 -10.826 -7.046 8.171 1.00 0.00 C ATOM 609 C GLU A 42 -10.748 -6.548 6.730 1.00 0.00 C ATOM 610 O GLU A 42 -9.816 -5.844 6.340 1.00 0.00 O ATOM 611 CB GLU A 42 -11.889 -6.258 8.938 1.00 0.00 C ATOM 612 CG GLU A 42 -12.656 -7.094 9.948 1.00 0.00 C ATOM 613 CD GLU A 42 -13.225 -8.363 9.343 1.00 0.00 C ATOM 614 OE1 GLU A 42 -12.503 -9.381 9.311 1.00 0.00 O ATOM 615 OE2 GLU A 42 -14.393 -8.338 8.902 1.00 0.00 O ATOM 0 H GLU A 42 -9.342 -6.007 9.226 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.104 -8.100 8.158 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.410 -5.427 9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.593 -5.827 8.227 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -11.995 -7.355 10.775 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -13.468 -6.499 10.365 1.00 0.00 H new ATOM 622 N PRO A 43 -11.750 -6.921 5.920 1.00 0.00 N ATOM 623 CA PRO A 43 -11.819 -6.524 4.511 1.00 0.00 C ATOM 624 C PRO A 43 -12.105 -5.036 4.342 1.00 0.00 C ATOM 625 O PRO A 43 -12.247 -4.544 3.222 1.00 0.00 O ATOM 626 CB PRO A 43 -12.979 -7.358 3.963 1.00 0.00 C ATOM 627 CG PRO A 43 -13.833 -7.644 5.150 1.00 0.00 C ATOM 628 CD PRO A 43 -12.893 -7.759 6.318 1.00 0.00 C ATOM 0 HA PRO A 43 -10.875 -6.692 3.993 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.533 -6.812 3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.622 -8.278 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.559 -6.846 5.310 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.398 -8.566 5.011 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.352 -7.401 7.240 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.592 -8.792 6.492 1.00 0.00 H new ATOM 636 N GLY A 44 -12.190 -4.322 5.461 1.00 0.00 N ATOM 637 CA GLY A 44 -12.459 -2.897 5.413 1.00 0.00 C ATOM 638 C GLY A 44 -11.470 -2.093 6.233 1.00 0.00 C ATOM 639 O GLY A 44 -11.511 -0.863 6.235 1.00 0.00 O ATOM 0 H GLY A 44 -12.077 -4.705 6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.427 -2.559 4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.468 -2.708 5.779 1.00 0.00 H new ATOM 643 N TRP A 45 -10.581 -2.788 6.933 1.00 0.00 N ATOM 644 CA TRP A 45 -9.578 -2.130 7.762 1.00 0.00 C ATOM 645 C TRP A 45 -8.170 -2.485 7.299 1.00 0.00 C ATOM 646 O TRP A 45 -7.869 -3.649 7.035 1.00 0.00 O ATOM 647 CB TRP A 45 -9.760 -2.525 9.229 1.00 0.00 C ATOM 648 CG TRP A 45 -10.988 -1.935 9.854 1.00 0.00 C ATOM 649 CD1 TRP A 45 -12.145 -2.591 10.166 1.00 0.00 C ATOM 650 CD2 TRP A 45 -11.181 -0.571 10.242 1.00 0.00 C ATOM 651 NE1 TRP A 45 -13.045 -1.716 10.724 1.00 0.00 N ATOM 652 CE2 TRP A 45 -12.478 -0.471 10.783 1.00 0.00 C ATOM 653 CE3 TRP A 45 -10.385 0.576 10.188 1.00 0.00 C ATOM 654 CZ2 TRP A 45 -12.994 0.730 11.263 1.00 0.00 C ATOM 655 CZ3 TRP A 45 -10.898 1.767 10.664 1.00 0.00 C ATOM 656 CH2 TRP A 45 -12.192 1.837 11.197 1.00 0.00 C ATOM 0 H TRP A 45 -10.534 -3.807 6.943 1.00 0.00 H new ATOM 0 HA TRP A 45 -9.712 -1.053 7.663 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.810 -3.611 9.302 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.884 -2.207 9.795 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -12.325 -3.643 9.999 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -13.984 -1.955 11.043 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -9.386 0.532 9.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -13.992 0.786 11.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -10.291 2.660 10.625 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -12.564 2.783 11.563 1.00 0.00 H new ATOM 667 N GLN A 46 -7.311 -1.476 7.202 1.00 0.00 N ATOM 668 CA GLN A 46 -5.934 -1.683 6.769 1.00 0.00 C ATOM 669 C GLN A 46 -4.951 -1.185 7.823 1.00 0.00 C ATOM 670 O GLN A 46 -5.128 -0.108 8.393 1.00 0.00 O ATOM 671 CB GLN A 46 -5.681 -0.969 5.441 1.00 0.00 C ATOM 672 CG GLN A 46 -6.044 -1.803 4.222 1.00 0.00 C ATOM 673 CD GLN A 46 -5.001 -2.857 3.906 1.00 0.00 C ATOM 674 OE1 GLN A 46 -4.455 -3.496 4.806 1.00 0.00 O ATOM 675 NE2 GLN A 46 -4.720 -3.046 2.622 1.00 0.00 N ATOM 0 H GLN A 46 -7.544 -0.507 7.417 1.00 0.00 H new ATOM 0 HA GLN A 46 -5.781 -2.753 6.632 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -6.255 -0.043 5.421 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -4.628 -0.693 5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -7.006 -2.288 4.391 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -6.165 -1.147 3.360 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -5.197 -2.494 1.909 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.027 -3.743 2.349 1.00 0.00 H new ATOM 684 N PHE A 47 -3.914 -1.976 8.079 1.00 0.00 N ATOM 685 CA PHE A 47 -2.903 -1.616 9.067 1.00 0.00 C ATOM 686 C PHE A 47 -1.619 -1.152 8.385 1.00 0.00 C ATOM 687 O PHE A 47 -1.187 -1.731 7.390 1.00 0.00 O ATOM 688 CB PHE A 47 -2.607 -2.805 9.982 1.00 0.00 C ATOM 689 CG PHE A 47 -1.601 -2.500 11.055 1.00 0.00 C ATOM 690 CD1 PHE A 47 -1.978 -1.819 12.202 1.00 0.00 C ATOM 691 CD2 PHE A 47 -0.280 -2.894 10.918 1.00 0.00 C ATOM 692 CE1 PHE A 47 -1.054 -1.537 13.191 1.00 0.00 C ATOM 693 CE2 PHE A 47 0.648 -2.614 11.903 1.00 0.00 C ATOM 694 CZ PHE A 47 0.260 -1.936 13.042 1.00 0.00 C ATOM 0 H PHE A 47 -3.752 -2.870 7.616 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.293 -0.794 9.667 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.535 -3.134 10.449 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.242 -3.636 9.378 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.004 -1.505 12.324 1.00 0.00 H new ATOM 0 HD2 PHE A 47 0.028 -3.427 10.030 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.359 -1.005 14.080 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.675 -2.925 11.782 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.983 -1.718 13.815 1.00 0.00 H new ATOM 704 N GLY A 48 -1.013 -0.101 8.930 1.00 0.00 N ATOM 705 CA GLY A 48 0.215 0.424 8.363 1.00 0.00 C ATOM 706 C GLY A 48 0.650 1.719 9.020 1.00 0.00 C ATOM 707 O GLY A 48 -0.034 2.235 9.904 1.00 0.00 O ATOM 0 H GLY A 48 -1.351 0.396 9.754 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.007 -0.318 8.469 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.076 0.591 7.295 1.00 0.00 H new ATOM 711 N SER A 49 1.793 2.245 8.589 1.00 0.00 N ATOM 712 CA SER A 49 2.322 3.484 9.146 1.00 0.00 C ATOM 713 C SER A 49 2.423 4.562 8.071 1.00 0.00 C ATOM 714 O SER A 49 2.874 4.302 6.956 1.00 0.00 O ATOM 715 CB SER A 49 3.696 3.241 9.772 1.00 0.00 C ATOM 716 OG SER A 49 4.626 2.789 8.802 1.00 0.00 O ATOM 0 H SER A 49 2.370 1.832 7.856 1.00 0.00 H new ATOM 0 HA SER A 49 1.635 3.829 9.919 1.00 0.00 H new ATOM 0 HB2 SER A 49 4.060 4.162 10.227 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.610 2.503 10.570 1.00 0.00 H new ATOM 0 HG SER A 49 4.314 3.040 7.908 1.00 0.00 H new ATOM 722 N ALA A 50 2.001 5.774 8.416 1.00 0.00 N ATOM 723 CA ALA A 50 2.045 6.893 7.483 1.00 0.00 C ATOM 724 C ALA A 50 2.578 8.152 8.160 1.00 0.00 C ATOM 725 O ALA A 50 1.910 8.742 9.008 1.00 0.00 O ATOM 726 CB ALA A 50 0.664 7.150 6.900 1.00 0.00 C ATOM 0 H ALA A 50 1.625 6.006 9.335 1.00 0.00 H new ATOM 0 HA ALA A 50 2.726 6.631 6.673 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.713 7.988 6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.321 6.260 6.372 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.033 7.386 7.705 1.00 0.00 H new ATOM 732 N GLY A 51 3.786 8.557 7.780 1.00 0.00 N ATOM 733 CA GLY A 51 4.387 9.743 8.361 1.00 0.00 C ATOM 734 C GLY A 51 5.221 9.428 9.588 1.00 0.00 C ATOM 735 O GLY A 51 6.322 9.952 9.750 1.00 0.00 O ATOM 0 H GLY A 51 4.359 8.085 7.080 1.00 0.00 H new ATOM 0 HA2 GLY A 51 5.014 10.232 7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.602 10.450 8.630 1.00 0.00 H new ATOM 739 N GLY A 52 4.693 8.570 10.456 1.00 0.00 N ATOM 740 CA GLY A 52 5.408 8.203 11.664 1.00 0.00 C ATOM 741 C GLY A 52 4.541 7.433 12.640 1.00 0.00 C ATOM 742 O GLY A 52 5.037 6.600 13.398 1.00 0.00 O ATOM 0 H GLY A 52 3.783 8.123 10.344 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.276 7.599 11.399 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.783 9.105 12.149 1.00 0.00 H new ATOM 746 N ARG A 53 3.242 7.713 12.623 1.00 0.00 N ATOM 747 CA ARG A 53 2.304 7.042 13.515 1.00 0.00 C ATOM 748 C ARG A 53 1.604 5.889 12.802 1.00 0.00 C ATOM 749 O ARG A 53 1.409 5.925 11.587 1.00 0.00 O ATOM 750 CB ARG A 53 1.266 8.037 14.039 1.00 0.00 C ATOM 751 CG ARG A 53 -0.035 7.385 14.478 1.00 0.00 C ATOM 752 CD ARG A 53 -0.715 8.185 15.578 1.00 0.00 C ATOM 753 NE ARG A 53 0.146 8.352 16.746 1.00 0.00 N ATOM 754 CZ ARG A 53 -0.112 9.203 17.732 1.00 0.00 C ATOM 755 NH1 ARG A 53 -1.200 9.959 17.693 1.00 0.00 N ATOM 756 NH2 ARG A 53 0.720 9.299 18.762 1.00 0.00 N ATOM 0 H ARG A 53 2.815 8.400 12.001 1.00 0.00 H new ATOM 0 HA ARG A 53 2.867 6.637 14.356 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.691 8.583 14.881 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.051 8.769 13.260 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -0.706 7.297 13.623 1.00 0.00 H new ATOM 0 HG3 ARG A 53 0.165 6.374 14.832 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.997 9.165 15.192 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.636 7.683 15.875 1.00 0.00 H new ATOM 0 HE ARG A 53 0.991 7.784 16.808 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.842 9.888 16.904 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.395 10.612 18.452 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.558 8.719 18.796 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.521 9.953 19.519 1.00 0.00 H new ATOM 770 N SER A 54 1.229 4.868 13.566 1.00 0.00 N ATOM 771 CA SER A 54 0.555 3.702 13.006 1.00 0.00 C ATOM 772 C SER A 54 -0.913 3.673 13.420 1.00 0.00 C ATOM 773 O SER A 54 -1.259 4.026 14.546 1.00 0.00 O ATOM 774 CB SER A 54 1.251 2.418 13.461 1.00 0.00 C ATOM 775 OG SER A 54 1.056 2.195 14.847 1.00 0.00 O ATOM 0 H SER A 54 1.380 4.824 14.574 1.00 0.00 H new ATOM 0 HA SER A 54 0.607 3.769 11.919 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.864 1.571 12.895 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.318 2.483 13.247 1.00 0.00 H new ATOM 0 HG SER A 54 1.509 1.368 15.112 1.00 0.00 H new ATOM 781 N GLY A 55 -1.773 3.248 12.499 1.00 0.00 N ATOM 782 CA GLY A 55 -3.194 3.180 12.786 1.00 0.00 C ATOM 783 C GLY A 55 -3.956 2.374 11.753 1.00 0.00 C ATOM 784 O GLY A 55 -3.369 1.859 10.800 1.00 0.00 O ATOM 0 H GLY A 55 -1.511 2.950 11.559 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.342 2.736 13.770 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.602 4.190 12.828 1.00 0.00 H new ATOM 788 N LEU A 56 -5.266 2.260 11.943 1.00 0.00 N ATOM 789 CA LEU A 56 -6.110 1.508 11.021 1.00 0.00 C ATOM 790 C LEU A 56 -6.929 2.449 10.142 1.00 0.00 C ATOM 791 O LEU A 56 -7.678 3.288 10.643 1.00 0.00 O ATOM 792 CB LEU A 56 -7.041 0.576 11.796 1.00 0.00 C ATOM 793 CG LEU A 56 -6.403 -0.696 12.357 1.00 0.00 C ATOM 794 CD1 LEU A 56 -7.272 -1.290 13.455 1.00 0.00 C ATOM 795 CD2 LEU A 56 -6.175 -1.712 11.247 1.00 0.00 C ATOM 0 H LEU A 56 -5.767 2.679 12.727 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.462 0.912 10.378 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.476 1.136 12.624 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.862 0.288 11.140 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.437 -0.435 12.788 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -6.802 -2.194 13.842 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -7.384 -0.566 14.262 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -8.253 -1.536 13.049 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -5.720 -2.611 11.664 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -7.129 -1.968 10.787 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.512 -1.286 10.494 1.00 0.00 H new ATOM 807 N PHE A 57 -6.783 2.301 8.830 1.00 0.00 N ATOM 808 CA PHE A 57 -7.510 3.136 7.881 1.00 0.00 C ATOM 809 C PHE A 57 -8.351 2.282 6.938 1.00 0.00 C ATOM 810 O PHE A 57 -8.031 1.127 6.653 1.00 0.00 O ATOM 811 CB PHE A 57 -6.535 3.997 7.075 1.00 0.00 C ATOM 812 CG PHE A 57 -5.550 3.196 6.274 1.00 0.00 C ATOM 813 CD1 PHE A 57 -4.492 2.552 6.895 1.00 0.00 C ATOM 814 CD2 PHE A 57 -5.681 3.087 4.899 1.00 0.00 C ATOM 815 CE1 PHE A 57 -3.584 1.815 6.159 1.00 0.00 C ATOM 816 CE2 PHE A 57 -4.776 2.351 4.158 1.00 0.00 C ATOM 817 CZ PHE A 57 -3.726 1.713 4.789 1.00 0.00 C ATOM 0 H PHE A 57 -6.168 1.611 8.399 1.00 0.00 H new ATOM 0 HA PHE A 57 -8.177 3.787 8.446 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -7.102 4.640 6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -5.991 4.651 7.757 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -4.376 2.627 7.966 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -6.500 3.583 4.400 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.763 1.319 6.655 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -4.890 2.275 3.087 1.00 0.00 H new ATOM 0 HZ PHE A 57 -3.018 1.136 4.213 1.00 0.00 H new ATOM 827 N PRO A 58 -9.454 2.861 6.440 1.00 0.00 N ATOM 828 CA PRO A 58 -10.365 2.171 5.521 1.00 0.00 C ATOM 829 C PRO A 58 -9.743 1.949 4.147 1.00 0.00 C ATOM 830 O PRO A 58 -9.226 2.881 3.531 1.00 0.00 O ATOM 831 CB PRO A 58 -11.557 3.125 5.421 1.00 0.00 C ATOM 832 CG PRO A 58 -10.995 4.469 5.736 1.00 0.00 C ATOM 833 CD PRO A 58 -9.897 4.234 6.736 1.00 0.00 C ATOM 0 HA PRO A 58 -10.628 1.175 5.878 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.998 3.104 4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -12.344 2.850 6.124 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.608 4.951 4.838 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -11.762 5.127 6.146 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -9.086 4.952 6.618 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.259 4.327 7.760 1.00 0.00 H new ATOM 841 N ALA A 59 -9.797 0.709 3.671 1.00 0.00 N ATOM 842 CA ALA A 59 -9.241 0.366 2.368 1.00 0.00 C ATOM 843 C ALA A 59 -10.231 0.674 1.251 1.00 0.00 C ATOM 844 O ALA A 59 -10.345 -0.080 0.284 1.00 0.00 O ATOM 845 CB ALA A 59 -8.843 -1.102 2.334 1.00 0.00 C ATOM 0 H ALA A 59 -10.220 -0.074 4.168 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.352 0.976 2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -8.429 -1.344 1.355 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.094 -1.294 3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.720 -1.721 2.520 1.00 0.00 H new ATOM 851 N ASP A 60 -10.946 1.785 1.390 1.00 0.00 N ATOM 852 CA ASP A 60 -11.927 2.193 0.391 1.00 0.00 C ATOM 853 C ASP A 60 -11.584 3.566 -0.179 1.00 0.00 C ATOM 854 O ASP A 60 -12.184 4.009 -1.158 1.00 0.00 O ATOM 855 CB ASP A 60 -13.329 2.216 1.002 1.00 0.00 C ATOM 856 CG ASP A 60 -13.976 0.845 1.018 1.00 0.00 C ATOM 857 OD1 ASP A 60 -13.306 -0.123 1.435 1.00 0.00 O ATOM 858 OD2 ASP A 60 -15.153 0.740 0.615 1.00 0.00 O ATOM 0 H ASP A 60 -10.865 2.419 2.185 1.00 0.00 H new ATOM 0 HA ASP A 60 -11.905 1.467 -0.422 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -13.272 2.600 2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -13.957 2.904 0.437 1.00 0.00 H new ATOM 863 N ILE A 61 -10.618 4.233 0.442 1.00 0.00 N ATOM 864 CA ILE A 61 -10.196 5.556 -0.004 1.00 0.00 C ATOM 865 C ILE A 61 -8.732 5.550 -0.432 1.00 0.00 C ATOM 866 O ILE A 61 -8.155 6.598 -0.723 1.00 0.00 O ATOM 867 CB ILE A 61 -10.391 6.611 1.101 1.00 0.00 C ATOM 868 CG1 ILE A 61 -9.253 6.532 2.120 1.00 0.00 C ATOM 869 CG2 ILE A 61 -11.736 6.418 1.786 1.00 0.00 C ATOM 870 CD1 ILE A 61 -9.413 7.488 3.281 1.00 0.00 C ATOM 0 H ILE A 61 -10.113 3.880 1.255 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.821 5.816 -0.858 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.376 7.600 0.644 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.191 5.514 2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.310 6.741 1.616 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.859 7.171 2.564 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.536 6.520 1.053 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.778 5.424 2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.570 7.377 3.963 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.445 8.512 2.908 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -10.340 7.266 3.810 1.00 0.00 H new ATOM 882 N VAL A 62 -8.137 4.362 -0.470 1.00 0.00 N ATOM 883 CA VAL A 62 -6.741 4.219 -0.866 1.00 0.00 C ATOM 884 C VAL A 62 -6.605 3.305 -2.079 1.00 0.00 C ATOM 885 O VAL A 62 -7.323 2.313 -2.203 1.00 0.00 O ATOM 886 CB VAL A 62 -5.886 3.658 0.285 1.00 0.00 C ATOM 887 CG1 VAL A 62 -6.015 4.533 1.522 1.00 0.00 C ATOM 888 CG2 VAL A 62 -6.284 2.222 0.593 1.00 0.00 C ATOM 0 H VAL A 62 -8.600 3.485 -0.231 1.00 0.00 H new ATOM 0 HA VAL A 62 -6.381 5.215 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 62 -4.841 3.663 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.404 4.121 2.325 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.676 5.543 1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -7.057 4.564 1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.670 1.841 1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.334 2.190 0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.134 1.605 -0.293 1.00 0.00 H new ATOM 898 N GLN A 63 -5.678 3.646 -2.969 1.00 0.00 N ATOM 899 CA GLN A 63 -5.448 2.855 -4.172 1.00 0.00 C ATOM 900 C GLN A 63 -4.049 2.247 -4.165 1.00 0.00 C ATOM 901 O GLN A 63 -3.119 2.777 -3.557 1.00 0.00 O ATOM 902 CB GLN A 63 -5.636 3.719 -5.420 1.00 0.00 C ATOM 903 CG GLN A 63 -4.424 4.575 -5.755 1.00 0.00 C ATOM 904 CD GLN A 63 -4.567 5.295 -7.081 1.00 0.00 C ATOM 905 OE1 GLN A 63 -5.104 4.746 -8.044 1.00 0.00 O ATOM 906 NE2 GLN A 63 -4.085 6.531 -7.139 1.00 0.00 N ATOM 0 H GLN A 63 -5.075 4.464 -2.880 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.176 2.044 -4.188 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.860 3.073 -6.269 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.500 4.368 -5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.271 5.308 -4.963 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.535 3.945 -5.782 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -3.648 6.947 -6.317 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -4.152 7.064 -8.006 1.00 0.00 H new ATOM 915 N PRO A 64 -3.895 1.108 -4.856 1.00 0.00 N ATOM 916 CA PRO A 64 -2.612 0.404 -4.945 1.00 0.00 C ATOM 917 C PRO A 64 -1.589 1.166 -5.782 1.00 0.00 C ATOM 918 O PRO A 64 -1.936 1.795 -6.781 1.00 0.00 O ATOM 919 CB PRO A 64 -2.979 -0.918 -5.623 1.00 0.00 C ATOM 920 CG PRO A 64 -4.214 -0.615 -6.400 1.00 0.00 C ATOM 921 CD PRO A 64 -4.960 0.421 -5.605 1.00 0.00 C ATOM 0 HA PRO A 64 -2.145 0.282 -3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -2.177 -1.265 -6.274 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -3.156 -1.704 -4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.968 -0.241 -7.394 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.819 -1.512 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -5.504 1.109 -6.252 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -5.691 -0.035 -4.937 1.00 0.00 H new ATOM 929 N ALA A 65 -0.328 1.104 -5.366 1.00 0.00 N ATOM 930 CA ALA A 65 0.745 1.786 -6.079 1.00 0.00 C ATOM 931 C ALA A 65 2.040 0.984 -6.018 1.00 0.00 C ATOM 932 O ALA A 65 2.267 0.223 -5.078 1.00 0.00 O ATOM 933 CB ALA A 65 0.957 3.179 -5.506 1.00 0.00 C ATOM 0 H ALA A 65 -0.025 0.589 -4.540 1.00 0.00 H new ATOM 0 HA ALA A 65 0.453 1.876 -7.125 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.761 3.677 -6.048 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.039 3.758 -5.607 1.00 0.00 H new ATOM 0 HB3 ALA A 65 1.223 3.102 -4.452 1.00 0.00 H new ATOM 939 N ALA A 66 2.887 1.159 -7.027 1.00 0.00 N ATOM 940 CA ALA A 66 4.161 0.453 -7.087 1.00 0.00 C ATOM 941 C ALA A 66 4.989 0.706 -5.832 1.00 0.00 C ATOM 942 O ALA A 66 4.761 1.678 -5.112 1.00 0.00 O ATOM 943 CB ALA A 66 4.938 0.870 -8.327 1.00 0.00 C ATOM 0 H ALA A 66 2.714 1.784 -7.814 1.00 0.00 H new ATOM 0 HA ALA A 66 3.953 -0.615 -7.144 1.00 0.00 H new ATOM 0 HB1 ALA A 66 5.887 0.335 -8.359 1.00 0.00 H new ATOM 0 HB2 ALA A 66 4.357 0.631 -9.218 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.127 1.943 -8.294 1.00 0.00 H new ATOM 949 N ALA A 67 5.951 -0.174 -5.576 1.00 0.00 N ATOM 950 CA ALA A 67 6.813 -0.045 -4.408 1.00 0.00 C ATOM 951 C ALA A 67 7.697 1.194 -4.513 1.00 0.00 C ATOM 952 O ALA A 67 8.046 1.646 -5.603 1.00 0.00 O ATOM 953 CB ALA A 67 7.668 -1.292 -4.242 1.00 0.00 C ATOM 0 H ALA A 67 6.153 -0.984 -6.162 1.00 0.00 H new ATOM 0 HA ALA A 67 6.178 0.066 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 67 8.307 -1.181 -3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 67 7.023 -2.161 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 67 8.288 -1.429 -5.128 1.00 0.00 H new