USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=13 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 Single : A 10 TYR OH : rot 165:sc=-0.00105 USER MOD Single : A 16 SER OG : rot 41:sc= 0.909 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 140:sc= -0.15 USER MOD Single : A 21 ASN : amide:sc=-0.00188 K(o=-0.0019,f=-2!) USER MOD Single : A 22 CYS SG : rot -30:sc= 0.184 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 41:sc= 0.976 USER MOD Single : A 28 HIS :FLIP no HD1:sc= -0.0282 F(o=-0.61,f=-0.028) USER MOD Single : A 34 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0297) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0348 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 49 SER OG : rot 33:sc= 0.0026 USER MOD Single : A 54 SER OG : rot 22:sc= 0.25 USER MOD Single : A 63 GLN :FLIP amide:sc= -4.62! C(o=-5.1!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 77 N GLY A 9 3.939 -4.599 -1.389 1.00 0.00 N ATOM 78 CA GLY A 9 2.632 -4.071 -1.044 1.00 0.00 C ATOM 79 C GLY A 9 2.691 -2.622 -0.602 1.00 0.00 C ATOM 80 O GLY A 9 3.112 -2.324 0.516 1.00 0.00 O ATOM 0 HA2 GLY A 9 1.969 -4.158 -1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.199 -4.674 -0.246 1.00 0.00 H new ATOM 84 N TYR A 10 2.268 -1.720 -1.480 1.00 0.00 N ATOM 85 CA TYR A 10 2.277 -0.294 -1.176 1.00 0.00 C ATOM 86 C TYR A 10 1.098 0.412 -1.838 1.00 0.00 C ATOM 87 O TYR A 10 0.827 0.216 -3.022 1.00 0.00 O ATOM 88 CB TYR A 10 3.591 0.339 -1.639 1.00 0.00 C ATOM 89 CG TYR A 10 4.705 0.234 -0.622 1.00 0.00 C ATOM 90 CD1 TYR A 10 5.500 -0.903 -0.549 1.00 0.00 C ATOM 91 CD2 TYR A 10 4.962 1.271 0.266 1.00 0.00 C ATOM 92 CE1 TYR A 10 6.519 -1.004 0.378 1.00 0.00 C ATOM 93 CE2 TYR A 10 5.980 1.179 1.196 1.00 0.00 C ATOM 94 CZ TYR A 10 6.755 0.040 1.248 1.00 0.00 C ATOM 95 OH TYR A 10 7.769 -0.055 2.174 1.00 0.00 O ATOM 0 H TYR A 10 1.914 -1.951 -2.408 1.00 0.00 H new ATOM 0 HA TYR A 10 2.186 -0.178 -0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.909 -0.140 -2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.417 1.390 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.318 -1.722 -1.229 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.356 2.164 0.229 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.127 -1.895 0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.167 1.995 1.878 1.00 0.00 H new ATOM 0 HH TYR A 10 7.961 0.833 2.541 1.00 0.00 H new ATOM 105 N VAL A 11 0.400 1.237 -1.063 1.00 0.00 N ATOM 106 CA VAL A 11 -0.749 1.975 -1.573 1.00 0.00 C ATOM 107 C VAL A 11 -0.651 3.456 -1.223 1.00 0.00 C ATOM 108 O VAL A 11 -0.048 3.827 -0.216 1.00 0.00 O ATOM 109 CB VAL A 11 -2.070 1.413 -1.013 1.00 0.00 C ATOM 110 CG1 VAL A 11 -2.218 -0.058 -1.368 1.00 0.00 C ATOM 111 CG2 VAL A 11 -2.139 1.616 0.493 1.00 0.00 C ATOM 0 H VAL A 11 0.611 1.411 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.743 1.860 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.898 1.957 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.157 -0.437 -0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.217 -0.173 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.387 -0.620 -0.943 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.078 1.213 0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.305 1.100 0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.083 2.681 0.720 1.00 0.00 H new ATOM 121 N ILE A 12 -1.247 4.297 -2.061 1.00 0.00 N ATOM 122 CA ILE A 12 -1.227 5.737 -1.839 1.00 0.00 C ATOM 123 C ILE A 12 -2.608 6.251 -1.446 1.00 0.00 C ATOM 124 O ILE A 12 -3.628 5.693 -1.849 1.00 0.00 O ATOM 125 CB ILE A 12 -0.749 6.493 -3.093 1.00 0.00 C ATOM 126 CG1 ILE A 12 -0.561 7.979 -2.779 1.00 0.00 C ATOM 127 CG2 ILE A 12 -1.739 6.308 -4.233 1.00 0.00 C ATOM 128 CD1 ILE A 12 0.145 8.744 -3.876 1.00 0.00 C ATOM 0 H ILE A 12 -1.750 4.006 -2.900 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.527 5.921 -1.024 1.00 0.00 H new ATOM 0 HB ILE A 12 0.212 6.082 -3.402 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.537 8.431 -2.602 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.008 8.077 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.387 6.848 -5.112 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.827 5.248 -4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.713 6.695 -3.935 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.243 9.790 -3.585 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.135 8.318 -4.038 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.434 8.677 -4.797 1.00 0.00 H new ATOM 140 N ALA A 13 -2.632 7.320 -0.656 1.00 0.00 N ATOM 141 CA ALA A 13 -3.887 7.913 -0.211 1.00 0.00 C ATOM 142 C ALA A 13 -4.559 8.688 -1.339 1.00 0.00 C ATOM 143 O ALA A 13 -3.917 9.478 -2.032 1.00 0.00 O ATOM 144 CB ALA A 13 -3.646 8.822 0.986 1.00 0.00 C ATOM 0 H ALA A 13 -1.796 7.793 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.556 7.106 0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.592 9.258 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.217 8.242 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.956 9.618 0.705 1.00 0.00 H new ATOM 150 N LEU A 14 -5.855 8.457 -1.519 1.00 0.00 N ATOM 151 CA LEU A 14 -6.615 9.133 -2.565 1.00 0.00 C ATOM 152 C LEU A 14 -7.240 10.421 -2.037 1.00 0.00 C ATOM 153 O LEU A 14 -7.435 11.379 -2.785 1.00 0.00 O ATOM 154 CB LEU A 14 -7.705 8.209 -3.109 1.00 0.00 C ATOM 155 CG LEU A 14 -7.223 6.916 -3.767 1.00 0.00 C ATOM 156 CD1 LEU A 14 -8.360 5.912 -3.868 1.00 0.00 C ATOM 157 CD2 LEU A 14 -6.638 7.203 -5.142 1.00 0.00 C ATOM 0 H LEU A 14 -6.401 7.807 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.928 9.388 -3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.374 7.948 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.295 8.766 -3.837 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.440 6.484 -3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.998 4.998 -4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.733 5.683 -2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.166 6.334 -4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.300 6.271 -5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.400 7.658 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.794 7.885 -5.043 1.00 0.00 H new ATOM 169 N ARG A 15 -7.550 10.436 -0.745 1.00 0.00 N ATOM 170 CA ARG A 15 -8.152 11.606 -0.117 1.00 0.00 C ATOM 171 C ARG A 15 -7.530 11.869 1.251 1.00 0.00 C ATOM 172 O ARG A 15 -6.990 10.962 1.884 1.00 0.00 O ATOM 173 CB ARG A 15 -9.663 11.413 0.026 1.00 0.00 C ATOM 174 CG ARG A 15 -10.059 10.017 0.477 1.00 0.00 C ATOM 175 CD ARG A 15 -11.429 10.012 1.137 1.00 0.00 C ATOM 176 NE ARG A 15 -12.506 9.865 0.161 1.00 0.00 N ATOM 177 CZ ARG A 15 -13.762 10.231 0.392 1.00 0.00 C ATOM 178 NH1 ARG A 15 -14.097 10.763 1.560 1.00 0.00 N ATOM 179 NH2 ARG A 15 -14.685 10.066 -0.546 1.00 0.00 N ATOM 0 H ARG A 15 -7.394 9.651 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.961 12.469 -0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.047 12.140 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.140 11.625 -0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.065 9.344 -0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.316 9.635 1.177 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.481 9.197 1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.567 10.940 1.693 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.281 9.459 -0.747 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.390 10.892 2.283 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.062 11.043 1.735 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -14.431 9.658 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -15.649 10.347 -0.368 1.00 0.00 H new ATOM 193 N SER A 16 -7.609 13.118 1.700 1.00 0.00 N ATOM 194 CA SER A 16 -7.049 13.502 2.991 1.00 0.00 C ATOM 195 C SER A 16 -7.916 12.983 4.135 1.00 0.00 C ATOM 196 O SER A 16 -8.975 13.539 4.427 1.00 0.00 O ATOM 197 CB SER A 16 -6.922 15.024 3.083 1.00 0.00 C ATOM 198 OG SER A 16 -8.189 15.649 2.976 1.00 0.00 O ATOM 0 H SER A 16 -8.055 13.880 1.190 1.00 0.00 H new ATOM 0 HA SER A 16 -6.058 13.056 3.077 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.457 15.297 4.031 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.266 15.386 2.291 1.00 0.00 H new ATOM 0 HG SER A 16 -8.851 15.136 3.485 1.00 0.00 H new ATOM 204 N TYR A 17 -7.458 11.915 4.777 1.00 0.00 N ATOM 205 CA TYR A 17 -8.192 11.318 5.887 1.00 0.00 C ATOM 206 C TYR A 17 -7.566 11.705 7.224 1.00 0.00 C ATOM 207 O TYR A 17 -6.680 11.015 7.730 1.00 0.00 O ATOM 208 CB TYR A 17 -8.221 9.796 5.747 1.00 0.00 C ATOM 209 CG TYR A 17 -9.444 9.154 6.363 1.00 0.00 C ATOM 210 CD1 TYR A 17 -10.710 9.378 5.836 1.00 0.00 C ATOM 211 CD2 TYR A 17 -9.334 8.325 7.472 1.00 0.00 C ATOM 212 CE1 TYR A 17 -11.830 8.795 6.396 1.00 0.00 C ATOM 213 CE2 TYR A 17 -10.448 7.736 8.038 1.00 0.00 C ATOM 214 CZ TYR A 17 -11.694 7.974 7.496 1.00 0.00 C ATOM 215 OH TYR A 17 -12.807 7.391 8.057 1.00 0.00 O ATOM 0 H TYR A 17 -6.582 11.445 4.549 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.213 11.698 5.860 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.178 9.536 4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.328 9.380 6.214 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.820 10.019 4.974 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.360 8.138 7.899 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.807 8.981 5.975 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.344 7.093 8.900 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.538 6.842 8.823 1.00 0.00 H new ATOM 225 N ILE A 18 -8.034 12.812 7.790 1.00 0.00 N ATOM 226 CA ILE A 18 -7.522 13.291 9.069 1.00 0.00 C ATOM 227 C ILE A 18 -8.526 13.042 10.190 1.00 0.00 C ATOM 228 O ILE A 18 -9.645 13.555 10.162 1.00 0.00 O ATOM 229 CB ILE A 18 -7.191 14.794 9.016 1.00 0.00 C ATOM 230 CG1 ILE A 18 -6.032 15.049 8.049 1.00 0.00 C ATOM 231 CG2 ILE A 18 -6.852 15.311 10.406 1.00 0.00 C ATOM 232 CD1 ILE A 18 -4.699 14.549 8.560 1.00 0.00 C ATOM 0 H ILE A 18 -8.766 13.394 7.384 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.608 12.733 9.272 1.00 0.00 H new ATOM 0 HB ILE A 18 -8.067 15.332 8.654 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.251 14.567 7.096 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.960 16.119 7.855 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.620 16.375 10.352 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.704 15.158 11.069 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.989 14.771 10.795 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.924 14.763 7.824 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.458 15.050 9.498 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.754 13.473 8.727 1.00 0.00 H new ATOM 244 N THR A 19 -8.117 12.252 11.178 1.00 0.00 N ATOM 245 CA THR A 19 -8.979 11.936 12.310 1.00 0.00 C ATOM 246 C THR A 19 -8.262 12.181 13.632 1.00 0.00 C ATOM 247 O THR A 19 -7.033 12.158 13.697 1.00 0.00 O ATOM 248 CB THR A 19 -9.455 10.472 12.261 1.00 0.00 C ATOM 249 OG1 THR A 19 -9.783 10.019 13.579 1.00 0.00 O ATOM 250 CG2 THR A 19 -8.383 9.573 11.662 1.00 0.00 C ATOM 0 H THR A 19 -7.194 11.819 11.217 1.00 0.00 H new ATOM 0 HA THR A 19 -9.845 12.595 12.242 1.00 0.00 H new ATOM 0 HB THR A 19 -10.342 10.423 11.629 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.592 9.467 13.543 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.743 8.544 11.638 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.157 9.902 10.648 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.480 9.628 12.271 1.00 0.00 H new ATOM 258 N ASP A 20 -9.037 12.415 14.685 1.00 0.00 N ATOM 259 CA ASP A 20 -8.476 12.663 16.008 1.00 0.00 C ATOM 260 C ASP A 20 -8.427 11.377 16.828 1.00 0.00 C ATOM 261 O ASP A 20 -7.572 11.216 17.697 1.00 0.00 O ATOM 262 CB ASP A 20 -9.298 13.721 16.745 1.00 0.00 C ATOM 263 CG ASP A 20 -10.773 13.374 16.798 1.00 0.00 C ATOM 264 OD1 ASP A 20 -11.478 13.625 15.798 1.00 0.00 O ATOM 265 OD2 ASP A 20 -11.223 12.852 17.839 1.00 0.00 O ATOM 0 H ASP A 20 -10.056 12.438 14.648 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.458 13.030 15.880 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.917 13.831 17.760 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.172 14.684 16.251 1.00 0.00 H new ATOM 270 N ASN A 21 -9.352 10.466 16.544 1.00 0.00 N ATOM 271 CA ASN A 21 -9.416 9.194 17.256 1.00 0.00 C ATOM 272 C ASN A 21 -8.016 8.647 17.518 1.00 0.00 C ATOM 273 O ASN A 21 -7.066 8.979 16.809 1.00 0.00 O ATOM 274 CB ASN A 21 -10.232 8.178 16.456 1.00 0.00 C ATOM 275 CG ASN A 21 -11.721 8.459 16.512 1.00 0.00 C ATOM 276 OD1 ASN A 21 -12.149 9.612 16.468 1.00 0.00 O ATOM 277 ND2 ASN A 21 -12.519 7.402 16.610 1.00 0.00 N ATOM 0 H ASN A 21 -10.067 10.584 15.826 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.905 9.367 18.215 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.902 8.188 15.417 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.039 7.177 16.842 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.530 7.529 16.652 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.121 6.464 16.643 1.00 0.00 H new ATOM 284 N CYS A 22 -7.897 7.806 18.539 1.00 0.00 N ATOM 285 CA CYS A 22 -6.614 7.211 18.895 1.00 0.00 C ATOM 286 C CYS A 22 -6.508 5.786 18.363 1.00 0.00 C ATOM 287 O CYS A 22 -5.465 5.144 18.483 1.00 0.00 O ATOM 288 CB CYS A 22 -6.429 7.217 20.413 1.00 0.00 C ATOM 289 SG CYS A 22 -4.809 6.630 20.962 1.00 0.00 S ATOM 0 H CYS A 22 -8.674 7.521 19.135 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.826 7.809 18.438 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.580 8.231 20.783 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.201 6.594 20.865 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.353 5.757 20.114 1.00 0.00 H new ATOM 295 N SER A 23 -7.596 5.297 17.776 1.00 0.00 N ATOM 296 CA SER A 23 -7.628 3.946 17.229 1.00 0.00 C ATOM 297 C SER A 23 -7.684 3.977 15.705 1.00 0.00 C ATOM 298 O SER A 23 -8.116 3.015 15.068 1.00 0.00 O ATOM 299 CB SER A 23 -8.832 3.179 17.780 1.00 0.00 C ATOM 300 OG SER A 23 -8.585 2.720 19.098 1.00 0.00 O ATOM 0 H SER A 23 -8.467 5.817 17.667 1.00 0.00 H new ATOM 0 HA SER A 23 -6.713 3.437 17.530 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.711 3.824 17.775 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.055 2.331 17.132 1.00 0.00 H new ATOM 0 HG SER A 23 -9.370 2.235 19.428 1.00 0.00 H new ATOM 306 N LEU A 24 -7.244 5.088 15.126 1.00 0.00 N ATOM 307 CA LEU A 24 -7.243 5.247 13.676 1.00 0.00 C ATOM 308 C LEU A 24 -5.977 5.956 13.206 1.00 0.00 C ATOM 309 O LEU A 24 -5.170 6.411 14.018 1.00 0.00 O ATOM 310 CB LEU A 24 -8.477 6.032 13.228 1.00 0.00 C ATOM 311 CG LEU A 24 -9.830 5.432 13.613 1.00 0.00 C ATOM 312 CD1 LEU A 24 -10.942 6.449 13.408 1.00 0.00 C ATOM 313 CD2 LEU A 24 -10.103 4.170 12.808 1.00 0.00 C ATOM 0 H LEU A 24 -6.883 5.893 15.638 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.269 4.254 13.227 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.415 7.037 13.646 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.443 6.135 12.143 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.800 5.165 14.669 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.897 6.005 13.687 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.754 7.324 14.030 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.973 6.748 12.360 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.070 3.757 13.095 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.113 4.411 11.745 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.322 3.436 13.006 1.00 0.00 H new ATOM 325 N LEU A 25 -5.810 6.049 11.892 1.00 0.00 N ATOM 326 CA LEU A 25 -4.643 6.706 11.313 1.00 0.00 C ATOM 327 C LEU A 25 -5.050 7.955 10.537 1.00 0.00 C ATOM 328 O LEU A 25 -6.024 7.941 9.785 1.00 0.00 O ATOM 329 CB LEU A 25 -3.895 5.741 10.392 1.00 0.00 C ATOM 330 CG LEU A 25 -2.748 6.343 9.579 1.00 0.00 C ATOM 331 CD1 LEU A 25 -1.612 6.772 10.494 1.00 0.00 C ATOM 332 CD2 LEU A 25 -2.252 5.348 8.540 1.00 0.00 C ATOM 0 H LEU A 25 -6.468 5.678 11.207 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.984 7.006 12.128 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.496 4.927 10.998 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.613 5.301 9.700 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.121 7.226 9.059 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.805 7.198 9.897 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.975 7.520 11.199 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.240 5.907 11.042 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.436 5.793 7.971 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.897 4.447 9.040 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.068 5.091 7.864 1.00 0.00 H new ATOM 344 N SER A 26 -4.296 9.033 10.725 1.00 0.00 N ATOM 345 CA SER A 26 -4.579 10.292 10.044 1.00 0.00 C ATOM 346 C SER A 26 -3.478 10.626 9.042 1.00 0.00 C ATOM 347 O SER A 26 -2.360 10.971 9.423 1.00 0.00 O ATOM 348 CB SER A 26 -4.721 11.426 11.061 1.00 0.00 C ATOM 349 OG SER A 26 -3.465 11.773 11.616 1.00 0.00 O ATOM 0 H SER A 26 -3.485 9.061 11.343 1.00 0.00 H new ATOM 0 HA SER A 26 -5.518 10.181 9.502 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.162 12.298 10.579 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.402 11.123 11.856 1.00 0.00 H new ATOM 0 HG SER A 26 -2.784 11.770 10.911 1.00 0.00 H new ATOM 355 N PHE A 27 -3.804 10.522 7.758 1.00 0.00 N ATOM 356 CA PHE A 27 -2.843 10.813 6.699 1.00 0.00 C ATOM 357 C PHE A 27 -3.436 11.778 5.677 1.00 0.00 C ATOM 358 O PHE A 27 -4.647 12.001 5.646 1.00 0.00 O ATOM 359 CB PHE A 27 -2.411 9.520 6.005 1.00 0.00 C ATOM 360 CG PHE A 27 -3.555 8.740 5.422 1.00 0.00 C ATOM 361 CD1 PHE A 27 -4.258 9.229 4.333 1.00 0.00 C ATOM 362 CD2 PHE A 27 -3.926 7.520 5.962 1.00 0.00 C ATOM 363 CE1 PHE A 27 -5.312 8.514 3.795 1.00 0.00 C ATOM 364 CE2 PHE A 27 -4.978 6.800 5.428 1.00 0.00 C ATOM 365 CZ PHE A 27 -5.671 7.298 4.342 1.00 0.00 C ATOM 0 H PHE A 27 -4.726 10.239 7.425 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.971 11.283 7.153 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.705 9.762 5.211 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.882 8.892 6.722 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.980 10.178 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.387 7.126 6.811 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.854 8.906 2.947 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.258 5.850 5.859 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.492 6.737 3.921 1.00 0.00 H new ATOM 375 N HIS A 28 -2.574 12.349 4.842 1.00 0.00 N ATOM 376 CA HIS A 28 -3.011 13.291 3.818 1.00 0.00 C ATOM 377 C HIS A 28 -2.992 12.641 2.438 1.00 0.00 C ATOM 378 O HIS A 28 -2.393 11.582 2.248 1.00 0.00 O ATOM 379 CB HIS A 28 -2.118 14.532 3.822 1.00 0.00 C ATOM 380 CG HIS A 28 -1.781 15.023 5.196 1.00 0.00 C ATOM 381 ND1 HIS A 28 -0.926 14.534 6.126 1.00 0.00 N flip ATOM 382 CD2 HIS A 28 -2.351 16.146 5.756 1.00 0.00 C flip ATOM 383 CE1 HIS A 28 -0.995 15.364 7.218 1.00 0.00 C flip ATOM 384 NE2 HIS A 28 -1.862 16.329 6.969 1.00 0.00 N flip ATOM 0 H HIS A 28 -1.569 12.176 4.854 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.035 13.588 4.046 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.194 14.307 3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.617 15.330 3.272 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.084 16.778 5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.432 15.247 8.132 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.111 17.086 7.605 1.00 0.00 H new ATOM 393 N ARG A 29 -3.651 13.281 1.478 1.00 0.00 N ATOM 394 CA ARG A 29 -3.711 12.763 0.116 1.00 0.00 C ATOM 395 C ARG A 29 -2.312 12.631 -0.477 1.00 0.00 C ATOM 396 O ARG A 29 -1.454 13.488 -0.267 1.00 0.00 O ATOM 397 CB ARG A 29 -4.565 13.679 -0.763 1.00 0.00 C ATOM 398 CG ARG A 29 -4.646 13.229 -2.212 1.00 0.00 C ATOM 399 CD ARG A 29 -5.840 13.848 -2.922 1.00 0.00 C ATOM 400 NE ARG A 29 -5.924 13.431 -4.319 1.00 0.00 N ATOM 401 CZ ARG A 29 -5.168 13.942 -5.285 1.00 0.00 C ATOM 402 NH1 ARG A 29 -4.277 14.884 -5.006 1.00 0.00 N ATOM 403 NH2 ARG A 29 -5.303 13.510 -6.532 1.00 0.00 N ATOM 0 H ARG A 29 -4.151 14.159 1.618 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.167 11.774 0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.572 13.729 -0.350 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.155 14.688 -0.727 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.729 13.506 -2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.720 12.142 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.756 13.565 -2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.768 14.934 -2.872 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.600 12.708 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.171 15.218 -4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.698 15.275 -5.749 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.987 12.785 -6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.723 13.902 -7.273 1.00 0.00 H new ATOM 417 N GLY A 30 -2.089 11.551 -1.219 1.00 0.00 N ATOM 418 CA GLY A 30 -0.792 11.326 -1.831 1.00 0.00 C ATOM 419 C GLY A 30 0.209 10.727 -0.863 1.00 0.00 C ATOM 420 O GLY A 30 1.255 10.223 -1.274 1.00 0.00 O ATOM 0 H GLY A 30 -2.783 10.828 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.908 10.661 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.404 12.271 -2.212 1.00 0.00 H new ATOM 424 N ASP A 31 -0.109 10.782 0.425 1.00 0.00 N ATOM 425 CA ASP A 31 0.771 10.242 1.454 1.00 0.00 C ATOM 426 C ASP A 31 0.812 8.718 1.388 1.00 0.00 C ATOM 427 O ASP A 31 -0.175 8.046 1.687 1.00 0.00 O ATOM 428 CB ASP A 31 0.307 10.692 2.840 1.00 0.00 C ATOM 429 CG ASP A 31 1.445 10.758 3.839 1.00 0.00 C ATOM 430 OD1 ASP A 31 2.317 9.865 3.804 1.00 0.00 O ATOM 431 OD2 ASP A 31 1.464 11.702 4.657 1.00 0.00 O ATOM 0 H ASP A 31 -0.970 11.195 0.782 1.00 0.00 H new ATOM 0 HA ASP A 31 1.776 10.623 1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.161 11.673 2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.454 10.003 3.206 1.00 0.00 H new ATOM 436 N LEU A 32 1.961 8.179 0.994 1.00 0.00 N ATOM 437 CA LEU A 32 2.131 6.734 0.887 1.00 0.00 C ATOM 438 C LEU A 32 1.973 6.065 2.249 1.00 0.00 C ATOM 439 O LEU A 32 2.551 6.511 3.241 1.00 0.00 O ATOM 440 CB LEU A 32 3.505 6.405 0.301 1.00 0.00 C ATOM 441 CG LEU A 32 3.883 4.924 0.266 1.00 0.00 C ATOM 442 CD1 LEU A 32 3.194 4.225 -0.896 1.00 0.00 C ATOM 443 CD2 LEU A 32 5.393 4.761 0.170 1.00 0.00 C ATOM 0 H LEU A 32 2.788 8.721 0.744 1.00 0.00 H new ATOM 0 HA LEU A 32 1.357 6.350 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.546 6.794 -0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.261 6.939 0.877 1.00 0.00 H new ATOM 0 HG LEU A 32 3.546 4.460 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.475 3.172 -0.905 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.113 4.312 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.500 4.690 -1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.644 3.700 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.753 5.240 -0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.865 5.226 1.036 1.00 0.00 H new ATOM 455 N ILE A 33 1.190 4.993 2.288 1.00 0.00 N ATOM 456 CA ILE A 33 0.959 4.261 3.527 1.00 0.00 C ATOM 457 C ILE A 33 1.629 2.892 3.490 1.00 0.00 C ATOM 458 O ILE A 33 1.266 2.032 2.687 1.00 0.00 O ATOM 459 CB ILE A 33 -0.545 4.076 3.800 1.00 0.00 C ATOM 460 CG1 ILE A 33 -1.258 5.430 3.787 1.00 0.00 C ATOM 461 CG2 ILE A 33 -0.759 3.371 5.131 1.00 0.00 C ATOM 462 CD1 ILE A 33 -2.726 5.337 3.432 1.00 0.00 C ATOM 0 H ILE A 33 0.705 4.612 1.476 1.00 0.00 H new ATOM 0 HA ILE A 33 1.395 4.855 4.330 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.969 3.456 3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.159 5.893 4.769 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.761 6.086 3.073 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.827 3.248 5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.280 2.392 5.105 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.324 3.967 5.933 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.167 6.334 3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.833 4.903 2.438 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.237 4.707 4.160 1.00 0.00 H new ATOM 474 N LYS A 34 2.610 2.696 4.364 1.00 0.00 N ATOM 475 CA LYS A 34 3.331 1.430 4.435 1.00 0.00 C ATOM 476 C LYS A 34 2.478 0.355 5.101 1.00 0.00 C ATOM 477 O LYS A 34 2.022 0.523 6.233 1.00 0.00 O ATOM 478 CB LYS A 34 4.641 1.608 5.206 1.00 0.00 C ATOM 479 CG LYS A 34 5.631 0.477 4.992 1.00 0.00 C ATOM 480 CD LYS A 34 6.666 0.423 6.103 1.00 0.00 C ATOM 481 CE LYS A 34 7.695 -0.669 5.855 1.00 0.00 C ATOM 482 NZ LYS A 34 7.105 -2.029 5.992 1.00 0.00 N ATOM 0 H LYS A 34 2.925 3.398 5.034 1.00 0.00 H new ATOM 0 HA LYS A 34 3.556 1.111 3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.105 2.547 4.905 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.419 1.688 6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.096 -0.472 4.946 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.132 0.608 4.033 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.169 1.387 6.180 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.169 0.246 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.113 -0.554 4.855 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.519 -0.558 6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.852 -2.744 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.669 -2.125 6.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.382 -2.169 5.258 1.00 0.00 H new ATOM 496 N LEU A 35 2.268 -0.749 4.393 1.00 0.00 N ATOM 497 CA LEU A 35 1.471 -1.854 4.917 1.00 0.00 C ATOM 498 C LEU A 35 2.297 -2.721 5.862 1.00 0.00 C ATOM 499 O LEU A 35 2.977 -3.653 5.432 1.00 0.00 O ATOM 500 CB LEU A 35 0.928 -2.706 3.768 1.00 0.00 C ATOM 501 CG LEU A 35 0.040 -1.981 2.757 1.00 0.00 C ATOM 502 CD1 LEU A 35 -0.340 -2.912 1.616 1.00 0.00 C ATOM 503 CD2 LEU A 35 -1.206 -1.433 3.437 1.00 0.00 C ATOM 0 H LEU A 35 2.638 -0.903 3.455 1.00 0.00 H new ATOM 0 HA LEU A 35 0.635 -1.434 5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.773 -3.140 3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.360 -3.534 4.193 1.00 0.00 H new ATOM 0 HG LEU A 35 0.602 -1.144 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.972 -2.378 0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.563 -3.256 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.883 -3.770 2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.826 -0.920 2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.771 -2.254 3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.915 -0.731 4.219 1.00 0.00 H new ATOM 515 N LEU A 36 2.230 -2.409 7.152 1.00 0.00 N ATOM 516 CA LEU A 36 2.970 -3.161 8.159 1.00 0.00 C ATOM 517 C LEU A 36 2.467 -4.599 8.244 1.00 0.00 C ATOM 518 O LEU A 36 1.294 -4.887 8.006 1.00 0.00 O ATOM 519 CB LEU A 36 2.843 -2.484 9.525 1.00 0.00 C ATOM 520 CG LEU A 36 3.547 -1.134 9.673 1.00 0.00 C ATOM 521 CD1 LEU A 36 3.011 -0.382 10.881 1.00 0.00 C ATOM 522 CD2 LEU A 36 5.052 -1.328 9.787 1.00 0.00 C ATOM 0 H LEU A 36 1.671 -1.641 7.525 1.00 0.00 H new ATOM 0 HA LEU A 36 4.019 -3.179 7.865 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.784 -2.345 9.742 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.237 -3.162 10.282 1.00 0.00 H new ATOM 0 HG LEU A 36 3.344 -0.540 8.782 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.524 0.576 10.970 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.942 -0.211 10.758 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.183 -0.971 11.782 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.537 -0.357 9.892 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.275 -1.941 10.660 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.424 -1.825 8.891 1.00 0.00 H new ATOM 534 N PRO A 37 3.374 -5.524 8.593 1.00 0.00 N ATOM 535 CA PRO A 37 3.045 -6.946 8.719 1.00 0.00 C ATOM 536 C PRO A 37 2.149 -7.230 9.921 1.00 0.00 C ATOM 537 O PRO A 37 2.626 -7.348 11.049 1.00 0.00 O ATOM 538 CB PRO A 37 4.411 -7.611 8.902 1.00 0.00 C ATOM 539 CG PRO A 37 5.277 -6.546 9.481 1.00 0.00 C ATOM 540 CD PRO A 37 4.790 -5.251 8.891 1.00 0.00 C ATOM 0 HA PRO A 37 2.489 -7.313 7.857 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.346 -8.473 9.566 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.807 -7.970 7.952 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.204 -6.532 10.568 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.325 -6.718 9.234 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.901 -4.423 9.591 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.346 -4.985 7.992 1.00 0.00 H new ATOM 548 N VAL A 38 0.848 -7.338 9.671 1.00 0.00 N ATOM 549 CA VAL A 38 -0.114 -7.609 10.732 1.00 0.00 C ATOM 550 C VAL A 38 -0.492 -9.085 10.767 1.00 0.00 C ATOM 551 O VAL A 38 -0.426 -9.778 9.752 1.00 0.00 O ATOM 552 CB VAL A 38 -1.393 -6.767 10.559 1.00 0.00 C ATOM 553 CG1 VAL A 38 -2.011 -7.010 9.190 1.00 0.00 C ATOM 554 CG2 VAL A 38 -2.389 -7.078 11.666 1.00 0.00 C ATOM 0 H VAL A 38 0.436 -7.242 8.743 1.00 0.00 H new ATOM 0 HA VAL A 38 0.367 -7.337 11.672 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.126 -5.713 10.628 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.913 -6.407 9.086 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.297 -6.732 8.414 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.266 -8.065 9.088 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.286 -6.475 11.528 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.654 -8.135 11.631 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.942 -6.848 12.633 1.00 0.00 H new ATOM 564 N ALA A 39 -0.890 -9.561 11.942 1.00 0.00 N ATOM 565 CA ALA A 39 -1.281 -10.955 12.110 1.00 0.00 C ATOM 566 C ALA A 39 -2.653 -11.217 11.499 1.00 0.00 C ATOM 567 O ALA A 39 -2.837 -12.173 10.744 1.00 0.00 O ATOM 568 CB ALA A 39 -1.277 -11.331 13.584 1.00 0.00 C ATOM 0 H ALA A 39 -0.950 -9.001 12.792 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.554 -11.576 11.587 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.571 -12.375 13.694 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.276 -11.191 13.993 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.981 -10.697 14.123 1.00 0.00 H new ATOM 574 N THR A 40 -3.616 -10.362 11.829 1.00 0.00 N ATOM 575 CA THR A 40 -4.973 -10.502 11.314 1.00 0.00 C ATOM 576 C THR A 40 -5.637 -9.142 11.138 1.00 0.00 C ATOM 577 O THR A 40 -5.233 -8.157 11.758 1.00 0.00 O ATOM 578 CB THR A 40 -5.841 -11.368 12.247 1.00 0.00 C ATOM 579 OG1 THR A 40 -7.124 -11.593 11.653 1.00 0.00 O ATOM 580 CG2 THR A 40 -6.013 -10.699 13.602 1.00 0.00 C ATOM 0 H THR A 40 -3.481 -9.565 12.451 1.00 0.00 H new ATOM 0 HA THR A 40 -4.894 -10.993 10.344 1.00 0.00 H new ATOM 0 HB THR A 40 -5.337 -12.323 12.393 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.669 -12.146 12.251 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.629 -11.329 14.243 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.036 -10.557 14.064 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.497 -9.731 13.471 1.00 0.00 H new ATOM 588 N LEU A 41 -6.659 -9.093 10.290 1.00 0.00 N ATOM 589 CA LEU A 41 -7.381 -7.852 10.033 1.00 0.00 C ATOM 590 C LEU A 41 -8.835 -8.134 9.668 1.00 0.00 C ATOM 591 O LEU A 41 -9.203 -9.273 9.383 1.00 0.00 O ATOM 592 CB LEU A 41 -6.703 -7.068 8.908 1.00 0.00 C ATOM 593 CG LEU A 41 -5.599 -6.101 9.334 1.00 0.00 C ATOM 594 CD1 LEU A 41 -4.921 -5.493 8.116 1.00 0.00 C ATOM 595 CD2 LEU A 41 -6.164 -5.010 10.232 1.00 0.00 C ATOM 0 H LEU A 41 -7.006 -9.898 9.769 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.364 -7.255 10.945 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.281 -7.780 8.199 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.467 -6.503 8.375 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.852 -6.659 9.898 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.138 -4.807 8.440 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.482 -6.286 7.511 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.657 -4.950 7.523 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.364 -4.330 10.526 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.931 -4.455 9.692 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.602 -5.462 11.122 1.00 0.00 H new ATOM 607 N GLU A 42 -9.655 -7.088 9.677 1.00 0.00 N ATOM 608 CA GLU A 42 -11.069 -7.224 9.345 1.00 0.00 C ATOM 609 C GLU A 42 -11.314 -6.912 7.871 1.00 0.00 C ATOM 610 O GLU A 42 -10.484 -6.309 7.192 1.00 0.00 O ATOM 611 CB GLU A 42 -11.913 -6.296 10.221 1.00 0.00 C ATOM 612 CG GLU A 42 -12.444 -6.962 11.479 1.00 0.00 C ATOM 613 CD GLU A 42 -13.157 -8.269 11.190 1.00 0.00 C ATOM 614 OE1 GLU A 42 -12.478 -9.315 11.130 1.00 0.00 O ATOM 615 OE2 GLU A 42 -14.394 -8.244 11.024 1.00 0.00 O ATOM 0 H GLU A 42 -9.365 -6.138 9.910 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.363 -8.257 9.534 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.312 -5.432 10.504 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.753 -5.923 9.636 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -11.617 -7.147 12.164 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -13.130 -6.282 11.984 1.00 0.00 H new ATOM 622 N PRO A 43 -12.482 -7.334 7.364 1.00 0.00 N ATOM 623 CA PRO A 43 -12.865 -7.112 5.967 1.00 0.00 C ATOM 624 C PRO A 43 -13.154 -5.645 5.671 1.00 0.00 C ATOM 625 O PRO A 43 -14.280 -5.178 5.840 1.00 0.00 O ATOM 626 CB PRO A 43 -14.136 -7.950 5.810 1.00 0.00 C ATOM 627 CG PRO A 43 -14.700 -8.045 7.185 1.00 0.00 C ATOM 628 CD PRO A 43 -13.519 -8.060 8.117 1.00 0.00 C ATOM 0 HA PRO A 43 -12.068 -7.389 5.277 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.840 -7.477 5.125 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.912 -8.937 5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.354 -7.200 7.398 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.299 -8.948 7.300 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.747 -7.569 9.063 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.206 -9.077 8.353 1.00 0.00 H new ATOM 636 N GLY A 44 -12.130 -4.921 5.228 1.00 0.00 N ATOM 637 CA GLY A 44 -12.296 -3.514 4.916 1.00 0.00 C ATOM 638 C GLY A 44 -11.290 -2.638 5.635 1.00 0.00 C ATOM 639 O GLY A 44 -10.942 -1.559 5.156 1.00 0.00 O ATOM 0 H GLY A 44 -11.189 -5.284 5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.196 -3.369 3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.304 -3.201 5.187 1.00 0.00 H new ATOM 643 N TRP A 45 -10.823 -3.101 6.789 1.00 0.00 N ATOM 644 CA TRP A 45 -9.852 -2.350 7.577 1.00 0.00 C ATOM 645 C TRP A 45 -8.428 -2.673 7.136 1.00 0.00 C ATOM 646 O TRP A 45 -8.152 -3.772 6.658 1.00 0.00 O ATOM 647 CB TRP A 45 -10.021 -2.661 9.065 1.00 0.00 C ATOM 648 CG TRP A 45 -11.162 -1.925 9.700 1.00 0.00 C ATOM 649 CD1 TRP A 45 -12.344 -2.457 10.128 1.00 0.00 C ATOM 650 CD2 TRP A 45 -11.228 -0.521 9.975 1.00 0.00 C ATOM 651 NE1 TRP A 45 -13.142 -1.469 10.653 1.00 0.00 N ATOM 652 CE2 TRP A 45 -12.479 -0.273 10.572 1.00 0.00 C ATOM 653 CE3 TRP A 45 -10.351 0.549 9.778 1.00 0.00 C ATOM 654 CZ2 TRP A 45 -12.873 1.002 10.971 1.00 0.00 C ATOM 655 CZ3 TRP A 45 -10.743 1.813 10.174 1.00 0.00 C ATOM 656 CH2 TRP A 45 -11.995 2.031 10.766 1.00 0.00 C ATOM 0 H TRP A 45 -11.101 -3.992 7.200 1.00 0.00 H new ATOM 0 HA TRP A 45 -10.032 -1.288 7.413 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -10.175 -3.733 9.190 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -9.099 -2.409 9.589 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -12.613 -3.501 10.064 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -14.076 -1.604 11.040 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -9.384 0.391 9.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -13.838 1.172 11.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -10.074 2.647 10.025 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -12.272 3.031 11.066 1.00 0.00 H new ATOM 667 N GLN A 46 -7.529 -1.708 7.301 1.00 0.00 N ATOM 668 CA GLN A 46 -6.134 -1.891 6.920 1.00 0.00 C ATOM 669 C GLN A 46 -5.199 -1.354 7.999 1.00 0.00 C ATOM 670 O GLN A 46 -5.464 -0.314 8.603 1.00 0.00 O ATOM 671 CB GLN A 46 -5.851 -1.191 5.589 1.00 0.00 C ATOM 672 CG GLN A 46 -6.214 -2.027 4.373 1.00 0.00 C ATOM 673 CD GLN A 46 -5.084 -2.936 3.931 1.00 0.00 C ATOM 674 OE1 GLN A 46 -4.728 -3.886 4.628 1.00 0.00 O ATOM 675 NE2 GLN A 46 -4.514 -2.649 2.767 1.00 0.00 N ATOM 0 H GLN A 46 -7.742 -0.792 7.696 1.00 0.00 H new ATOM 0 HA GLN A 46 -5.952 -2.960 6.807 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -6.408 -0.254 5.555 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -4.793 -0.935 5.541 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -7.093 -2.630 4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -6.486 -1.366 3.550 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.841 -1.851 2.222 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.749 -3.226 2.418 1.00 0.00 H new ATOM 684 N PHE A 47 -4.105 -2.070 8.237 1.00 0.00 N ATOM 685 CA PHE A 47 -3.132 -1.666 9.244 1.00 0.00 C ATOM 686 C PHE A 47 -1.807 -1.277 8.595 1.00 0.00 C ATOM 687 O PHE A 47 -1.286 -1.995 7.742 1.00 0.00 O ATOM 688 CB PHE A 47 -2.907 -2.797 10.250 1.00 0.00 C ATOM 689 CG PHE A 47 -1.928 -2.450 11.335 1.00 0.00 C ATOM 690 CD1 PHE A 47 -2.243 -1.499 12.292 1.00 0.00 C ATOM 691 CD2 PHE A 47 -0.693 -3.075 11.398 1.00 0.00 C ATOM 692 CE1 PHE A 47 -1.344 -1.177 13.291 1.00 0.00 C ATOM 693 CE2 PHE A 47 0.210 -2.758 12.394 1.00 0.00 C ATOM 694 CZ PHE A 47 -0.116 -1.808 13.343 1.00 0.00 C ATOM 0 H PHE A 47 -3.871 -2.933 7.746 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.529 -0.797 9.768 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.861 -3.063 10.705 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.550 -3.679 9.719 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.202 -1.004 12.257 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.433 -3.819 10.659 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.601 -0.433 14.030 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.170 -3.252 12.431 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.588 -1.559 14.124 1.00 0.00 H new ATOM 704 N GLY A 48 -1.266 -0.134 9.006 1.00 0.00 N ATOM 705 CA GLY A 48 -0.007 0.332 8.454 1.00 0.00 C ATOM 706 C GLY A 48 0.386 1.698 8.980 1.00 0.00 C ATOM 707 O GLY A 48 -0.379 2.336 9.704 1.00 0.00 O ATOM 0 H GLY A 48 -1.677 0.478 9.711 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.778 -0.385 8.692 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.083 0.372 7.367 1.00 0.00 H new ATOM 711 N SER A 49 1.583 2.149 8.616 1.00 0.00 N ATOM 712 CA SER A 49 2.078 3.446 9.061 1.00 0.00 C ATOM 713 C SER A 49 2.109 4.441 7.904 1.00 0.00 C ATOM 714 O SER A 49 2.362 4.069 6.758 1.00 0.00 O ATOM 715 CB SER A 49 3.478 3.302 9.662 1.00 0.00 C ATOM 716 OG SER A 49 3.902 4.514 10.261 1.00 0.00 O ATOM 0 H SER A 49 2.227 1.635 8.015 1.00 0.00 H new ATOM 0 HA SER A 49 1.399 3.824 9.825 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.478 2.505 10.406 1.00 0.00 H new ATOM 0 HB3 SER A 49 4.183 3.011 8.884 1.00 0.00 H new ATOM 0 HG SER A 49 3.127 4.983 10.635 1.00 0.00 H new ATOM 722 N ALA A 50 1.850 5.707 8.214 1.00 0.00 N ATOM 723 CA ALA A 50 1.850 6.756 7.203 1.00 0.00 C ATOM 724 C ALA A 50 2.692 7.947 7.647 1.00 0.00 C ATOM 725 O ALA A 50 2.159 8.990 8.025 1.00 0.00 O ATOM 726 CB ALA A 50 0.426 7.198 6.900 1.00 0.00 C ATOM 0 H ALA A 50 1.637 6.031 9.158 1.00 0.00 H new ATOM 0 HA ALA A 50 2.294 6.349 6.294 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.442 7.982 6.143 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -0.148 6.348 6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.037 7.581 7.809 1.00 0.00 H new ATOM 732 N GLY A 51 4.011 7.785 7.600 1.00 0.00 N ATOM 733 CA GLY A 51 4.905 8.855 8.001 1.00 0.00 C ATOM 734 C GLY A 51 5.591 8.572 9.323 1.00 0.00 C ATOM 735 O GLY A 51 6.819 8.563 9.404 1.00 0.00 O ATOM 0 H GLY A 51 4.476 6.931 7.291 1.00 0.00 H new ATOM 0 HA2 GLY A 51 5.659 9.003 7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.342 9.785 8.079 1.00 0.00 H new ATOM 739 N GLY A 52 4.796 8.342 10.364 1.00 0.00 N ATOM 740 CA GLY A 52 5.352 8.063 11.675 1.00 0.00 C ATOM 741 C GLY A 52 4.358 7.380 12.592 1.00 0.00 C ATOM 742 O GLY A 52 4.737 6.560 13.430 1.00 0.00 O ATOM 0 H GLY A 52 3.777 8.344 10.322 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.234 7.432 11.566 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.682 8.996 12.132 1.00 0.00 H new ATOM 746 N ARG A 53 3.082 7.718 12.437 1.00 0.00 N ATOM 747 CA ARG A 53 2.031 7.133 13.261 1.00 0.00 C ATOM 748 C ARG A 53 1.395 5.935 12.562 1.00 0.00 C ATOM 749 O ARG A 53 1.101 5.985 11.368 1.00 0.00 O ATOM 750 CB ARG A 53 0.961 8.180 13.577 1.00 0.00 C ATOM 751 CG ARG A 53 1.482 9.361 14.379 1.00 0.00 C ATOM 752 CD ARG A 53 1.982 10.473 13.471 1.00 0.00 C ATOM 753 NE ARG A 53 0.919 11.411 13.117 1.00 0.00 N ATOM 754 CZ ARG A 53 1.057 12.369 12.208 1.00 0.00 C ATOM 755 NH1 ARG A 53 2.206 12.516 11.564 1.00 0.00 N ATOM 756 NH2 ARG A 53 0.043 13.183 11.942 1.00 0.00 N ATOM 0 H ARG A 53 2.751 8.394 11.748 1.00 0.00 H new ATOM 0 HA ARG A 53 2.482 6.790 14.192 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.536 8.546 12.642 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.152 7.704 14.131 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.689 9.744 15.022 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.291 9.031 15.031 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.789 11.011 13.968 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.400 10.039 12.563 1.00 0.00 H new ATOM 0 HE ARG A 53 0.022 11.325 13.594 1.00 0.00 H new ATOM 0 HH11 ARG A 53 2.987 11.892 11.766 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.309 13.253 10.866 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.843 13.073 12.436 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.149 13.919 11.244 1.00 0.00 H new ATOM 770 N SER A 54 1.187 4.860 13.314 1.00 0.00 N ATOM 771 CA SER A 54 0.591 3.647 12.766 1.00 0.00 C ATOM 772 C SER A 54 -0.796 3.409 13.357 1.00 0.00 C ATOM 773 O SER A 54 -0.970 3.391 14.574 1.00 0.00 O ATOM 774 CB SER A 54 1.489 2.441 13.044 1.00 0.00 C ATOM 775 OG SER A 54 1.493 2.114 14.423 1.00 0.00 O ATOM 0 H SER A 54 1.422 4.804 14.305 1.00 0.00 H new ATOM 0 HA SER A 54 0.491 3.776 11.688 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.143 1.585 12.465 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.506 2.657 12.716 1.00 0.00 H new ATOM 0 HG SER A 54 0.690 2.481 14.849 1.00 0.00 H new ATOM 781 N GLY A 55 -1.781 3.227 12.482 1.00 0.00 N ATOM 782 CA GLY A 55 -3.140 2.993 12.934 1.00 0.00 C ATOM 783 C GLY A 55 -3.952 2.189 11.938 1.00 0.00 C ATOM 784 O GLY A 55 -3.401 1.606 11.003 1.00 0.00 O ATOM 0 H GLY A 55 -1.662 3.237 11.469 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.117 2.467 13.888 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.631 3.950 13.110 1.00 0.00 H new ATOM 788 N LEU A 56 -5.265 2.155 12.138 1.00 0.00 N ATOM 789 CA LEU A 56 -6.155 1.415 11.251 1.00 0.00 C ATOM 790 C LEU A 56 -6.910 2.362 10.323 1.00 0.00 C ATOM 791 O LEU A 56 -7.750 3.144 10.767 1.00 0.00 O ATOM 792 CB LEU A 56 -7.147 0.585 12.067 1.00 0.00 C ATOM 793 CG LEU A 56 -6.648 -0.781 12.542 1.00 0.00 C ATOM 794 CD1 LEU A 56 -7.591 -1.359 13.586 1.00 0.00 C ATOM 795 CD2 LEU A 56 -6.503 -1.734 11.365 1.00 0.00 C ATOM 0 H LEU A 56 -5.737 2.631 12.907 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.546 0.747 10.642 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.443 1.165 12.941 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.044 0.433 11.466 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.668 -0.650 13.000 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.221 -2.331 13.913 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -7.644 -0.685 14.441 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -8.585 -1.476 13.154 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.147 -2.701 11.721 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -7.470 -1.860 10.878 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.788 -1.325 10.651 1.00 0.00 H new ATOM 807 N PHE A 57 -6.606 2.284 9.031 1.00 0.00 N ATOM 808 CA PHE A 57 -7.256 3.133 8.040 1.00 0.00 C ATOM 809 C PHE A 57 -8.089 2.298 7.072 1.00 0.00 C ATOM 810 O PHE A 57 -7.805 1.127 6.819 1.00 0.00 O ATOM 811 CB PHE A 57 -6.212 3.941 7.267 1.00 0.00 C ATOM 812 CG PHE A 57 -5.263 3.091 6.472 1.00 0.00 C ATOM 813 CD1 PHE A 57 -4.155 2.518 7.074 1.00 0.00 C ATOM 814 CD2 PHE A 57 -5.480 2.864 5.122 1.00 0.00 C ATOM 815 CE1 PHE A 57 -3.280 1.735 6.345 1.00 0.00 C ATOM 816 CE2 PHE A 57 -4.609 2.082 4.388 1.00 0.00 C ATOM 817 CZ PHE A 57 -3.508 1.516 5.000 1.00 0.00 C ATOM 0 H PHE A 57 -5.914 1.641 8.646 1.00 0.00 H new ATOM 0 HA PHE A 57 -7.921 3.819 8.565 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -6.723 4.629 6.593 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -5.641 4.548 7.970 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -3.973 2.685 8.125 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -6.340 3.303 4.638 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.419 1.295 6.826 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -4.789 1.914 3.337 1.00 0.00 H new ATOM 0 HZ PHE A 57 -2.827 0.903 4.428 1.00 0.00 H new ATOM 827 N PRO A 58 -9.143 2.914 6.516 1.00 0.00 N ATOM 828 CA PRO A 58 -10.039 2.248 5.567 1.00 0.00 C ATOM 829 C PRO A 58 -9.366 1.978 4.226 1.00 0.00 C ATOM 830 O PRO A 58 -8.585 2.793 3.738 1.00 0.00 O ATOM 831 CB PRO A 58 -11.185 3.249 5.398 1.00 0.00 C ATOM 832 CG PRO A 58 -10.582 4.572 5.719 1.00 0.00 C ATOM 833 CD PRO A 58 -9.541 4.309 6.772 1.00 0.00 C ATOM 0 HA PRO A 58 -10.359 1.270 5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.581 3.230 4.383 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -12.014 3.019 6.067 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.135 5.022 4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -11.338 5.267 6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -8.696 4.991 6.681 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -9.945 4.434 7.777 1.00 0.00 H new ATOM 841 N ALA A 59 -9.676 0.828 3.634 1.00 0.00 N ATOM 842 CA ALA A 59 -9.102 0.453 2.348 1.00 0.00 C ATOM 843 C ALA A 59 -10.024 0.848 1.199 1.00 0.00 C ATOM 844 O ALA A 59 -9.920 0.313 0.095 1.00 0.00 O ATOM 845 CB ALA A 59 -8.822 -1.043 2.311 1.00 0.00 C ATOM 0 H ALA A 59 -10.321 0.141 4.025 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.162 0.991 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -8.394 -1.309 1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.119 -1.301 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.753 -1.591 2.459 1.00 0.00 H new ATOM 851 N ASP A 60 -10.925 1.788 1.467 1.00 0.00 N ATOM 852 CA ASP A 60 -11.865 2.255 0.455 1.00 0.00 C ATOM 853 C ASP A 60 -11.524 3.675 0.011 1.00 0.00 C ATOM 854 O ASP A 60 -12.266 4.291 -0.754 1.00 0.00 O ATOM 855 CB ASP A 60 -13.295 2.206 0.995 1.00 0.00 C ATOM 856 CG ASP A 60 -13.661 3.450 1.779 1.00 0.00 C ATOM 857 OD1 ASP A 60 -13.995 4.474 1.146 1.00 0.00 O ATOM 858 OD2 ASP A 60 -13.615 3.401 3.026 1.00 0.00 O ATOM 0 H ASP A 60 -11.024 2.241 2.376 1.00 0.00 H new ATOM 0 HA ASP A 60 -11.789 1.595 -0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -13.990 2.086 0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -13.409 1.331 1.634 1.00 0.00 H new ATOM 863 N ILE A 61 -10.399 4.187 0.499 1.00 0.00 N ATOM 864 CA ILE A 61 -9.961 5.534 0.152 1.00 0.00 C ATOM 865 C ILE A 61 -8.505 5.539 -0.300 1.00 0.00 C ATOM 866 O ILE A 61 -7.894 6.597 -0.451 1.00 0.00 O ATOM 867 CB ILE A 61 -10.121 6.501 1.340 1.00 0.00 C ATOM 868 CG1 ILE A 61 -9.002 6.281 2.359 1.00 0.00 C ATOM 869 CG2 ILE A 61 -11.483 6.317 1.993 1.00 0.00 C ATOM 870 CD1 ILE A 61 -9.051 7.240 3.528 1.00 0.00 C ATOM 0 H ILE A 61 -9.775 3.690 1.135 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.595 5.871 -0.668 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.053 7.524 0.969 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.060 5.260 2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.040 6.382 1.857 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.581 7.007 2.831 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.267 6.519 1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.578 5.293 2.354 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.228 7.025 4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.962 8.263 3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.998 7.124 4.055 1.00 0.00 H new ATOM 882 N VAL A 62 -7.954 4.349 -0.517 1.00 0.00 N ATOM 883 CA VAL A 62 -6.570 4.215 -0.955 1.00 0.00 C ATOM 884 C VAL A 62 -6.475 3.387 -2.231 1.00 0.00 C ATOM 885 O VAL A 62 -7.349 2.569 -2.518 1.00 0.00 O ATOM 886 CB VAL A 62 -5.697 3.563 0.133 1.00 0.00 C ATOM 887 CG1 VAL A 62 -5.612 4.460 1.359 1.00 0.00 C ATOM 888 CG2 VAL A 62 -6.243 2.192 0.503 1.00 0.00 C ATOM 0 H VAL A 62 -8.445 3.463 -0.396 1.00 0.00 H new ATOM 0 HA VAL A 62 -6.202 5.222 -1.150 1.00 0.00 H new ATOM 0 HB VAL A 62 -4.690 3.434 -0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -4.991 3.982 2.117 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.172 5.417 1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -6.612 4.624 1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.614 1.746 1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.260 2.295 0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.246 1.552 -0.379 1.00 0.00 H new ATOM 898 N GLN A 63 -5.408 3.604 -2.994 1.00 0.00 N ATOM 899 CA GLN A 63 -5.200 2.877 -4.240 1.00 0.00 C ATOM 900 C GLN A 63 -3.804 2.264 -4.286 1.00 0.00 C ATOM 901 O GLN A 63 -2.861 2.762 -3.672 1.00 0.00 O ATOM 902 CB GLN A 63 -5.400 3.808 -5.438 1.00 0.00 C ATOM 903 CG GLN A 63 -4.439 4.985 -5.460 1.00 0.00 C ATOM 904 CD GLN A 63 -4.522 5.781 -6.748 1.00 0.00 C ATOM 905 OE1 GLN A 63 -3.539 6.646 -6.974 1.00 0.00 O flip ATOM 906 NE2 GLN A 63 -5.459 5.622 -7.531 1.00 0.00 N flip ATOM 0 H GLN A 63 -4.675 4.277 -2.771 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.933 2.072 -4.288 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.280 3.235 -6.357 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.423 4.185 -5.428 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.655 5.641 -4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.420 4.620 -5.327 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -6.193 4.946 -7.318 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.501 6.166 -8.393 1.00 0.00 H new ATOM 915 N PRO A 64 -3.668 1.156 -5.030 1.00 0.00 N ATOM 916 CA PRO A 64 -2.391 0.451 -5.174 1.00 0.00 C ATOM 917 C PRO A 64 -1.380 1.244 -5.994 1.00 0.00 C ATOM 918 O PRO A 64 -1.742 1.923 -6.954 1.00 0.00 O ATOM 919 CB PRO A 64 -2.778 -0.838 -5.903 1.00 0.00 C ATOM 920 CG PRO A 64 -4.025 -0.495 -6.643 1.00 0.00 C ATOM 921 CD PRO A 64 -4.751 0.507 -5.789 1.00 0.00 C ATOM 0 HA PRO A 64 -1.907 0.284 -4.212 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -1.990 -1.160 -6.583 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -2.946 -1.655 -5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.795 -0.078 -7.623 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.637 -1.382 -6.809 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -5.304 1.225 -6.394 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -5.472 0.025 -5.129 1.00 0.00 H new ATOM 929 N ALA A 65 -0.111 1.153 -5.609 1.00 0.00 N ATOM 930 CA ALA A 65 0.953 1.861 -6.311 1.00 0.00 C ATOM 931 C ALA A 65 2.233 1.033 -6.344 1.00 0.00 C ATOM 932 O ALA A 65 2.618 0.427 -5.345 1.00 0.00 O ATOM 933 CB ALA A 65 1.211 3.210 -5.655 1.00 0.00 C ATOM 0 H ALA A 65 0.205 0.596 -4.815 1.00 0.00 H new ATOM 0 HA ALA A 65 0.631 2.025 -7.339 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.008 3.728 -6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.302 3.810 -5.688 1.00 0.00 H new ATOM 0 HB3 ALA A 65 1.508 3.059 -4.617 1.00 0.00 H new ATOM 939 N ALA A 66 2.888 1.012 -7.501 1.00 0.00 N ATOM 940 CA ALA A 66 4.126 0.260 -7.664 1.00 0.00 C ATOM 941 C ALA A 66 5.123 0.598 -6.561 1.00 0.00 C ATOM 942 O ALA A 66 5.399 1.768 -6.299 1.00 0.00 O ATOM 943 CB ALA A 66 4.734 0.534 -9.031 1.00 0.00 C ATOM 0 H ALA A 66 2.582 1.507 -8.339 1.00 0.00 H new ATOM 0 HA ALA A 66 3.890 -0.802 -7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 66 5.658 -0.034 -9.139 1.00 0.00 H new ATOM 0 HB2 ALA A 66 4.031 0.235 -9.808 1.00 0.00 H new ATOM 0 HB3 ALA A 66 4.949 1.598 -9.127 1.00 0.00 H new ATOM 949 N ALA A 67 5.660 -0.433 -5.918 1.00 0.00 N ATOM 950 CA ALA A 67 6.628 -0.245 -4.845 1.00 0.00 C ATOM 951 C ALA A 67 7.803 0.609 -5.309 1.00 0.00 C ATOM 952 O ALA A 67 8.248 0.527 -6.454 1.00 0.00 O ATOM 953 CB ALA A 67 7.120 -1.591 -4.335 1.00 0.00 C ATOM 0 H ALA A 67 5.441 -1.408 -6.122 1.00 0.00 H new ATOM 0 HA ALA A 67 6.131 0.280 -4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 67 7.842 -1.435 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.276 -2.167 -3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 67 7.595 -2.137 -5.150 1.00 0.00 H new