USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 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 127:sc= 0.691 USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= 0.329 F(o=0.31,f=1) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0.317 USER MOD Set 2.2: A 34 LYS NZ :NH3+ 161:sc= 0.343 (180deg=0) USER MOD Single : A 16 SER OG : rot 46:sc= 0.837 USER MOD Single : A 17 TYR OH : rot 30:sc= -0.283 USER MOD Single : A 22 CYS SG : rot -30:sc= 0.0395 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -5:sc= 0.357 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= -0.0203 USER MOD Single : A 46 GLN : amide:sc= -2.29 K(o=-2.3,f=-3.7!) USER MOD Single : A 49 SER OG : rot 180:sc= -0.0588 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= -0.291 K(o=-0.29,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 77 N GLY A 9 3.791 -3.847 -2.194 1.00 0.00 N ATOM 78 CA GLY A 9 3.146 -3.671 -0.906 1.00 0.00 C ATOM 79 C GLY A 9 3.084 -2.217 -0.483 1.00 0.00 C ATOM 80 O GLY A 9 3.352 -1.887 0.673 1.00 0.00 O ATOM 0 HA2 GLY A 9 2.135 -4.077 -0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.686 -4.243 -0.151 1.00 0.00 H new ATOM 84 N TYR A 10 2.733 -1.344 -1.421 1.00 0.00 N ATOM 85 CA TYR A 10 2.641 0.084 -1.140 1.00 0.00 C ATOM 86 C TYR A 10 1.356 0.671 -1.716 1.00 0.00 C ATOM 87 O TYR A 10 1.002 0.412 -2.867 1.00 0.00 O ATOM 88 CB TYR A 10 3.853 0.817 -1.717 1.00 0.00 C ATOM 89 CG TYR A 10 5.059 0.804 -0.805 1.00 0.00 C ATOM 90 CD1 TYR A 10 5.209 1.758 0.195 1.00 0.00 C ATOM 91 CD2 TYR A 10 6.047 -0.163 -0.942 1.00 0.00 C ATOM 92 CE1 TYR A 10 6.310 1.750 1.029 1.00 0.00 C ATOM 93 CE2 TYR A 10 7.151 -0.179 -0.110 1.00 0.00 C ATOM 94 CZ TYR A 10 7.278 0.779 0.873 1.00 0.00 C ATOM 95 OH TYR A 10 8.375 0.767 1.704 1.00 0.00 O ATOM 0 H TYR A 10 2.508 -1.600 -2.382 1.00 0.00 H new ATOM 0 HA TYR A 10 2.626 0.216 -0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.123 0.361 -2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.577 1.851 -1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.452 2.518 0.322 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.951 -0.915 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.413 2.500 1.799 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.910 -0.938 -0.230 1.00 0.00 H new ATOM 0 HH TYR A 10 8.960 0.019 1.462 1.00 0.00 H new ATOM 105 N VAL A 11 0.660 1.464 -0.907 1.00 0.00 N ATOM 106 CA VAL A 11 -0.585 2.090 -1.335 1.00 0.00 C ATOM 107 C VAL A 11 -0.609 3.570 -0.969 1.00 0.00 C ATOM 108 O VAL A 11 -0.155 3.962 0.106 1.00 0.00 O ATOM 109 CB VAL A 11 -1.807 1.397 -0.704 1.00 0.00 C ATOM 110 CG1 VAL A 11 -1.877 -0.060 -1.137 1.00 0.00 C ATOM 111 CG2 VAL A 11 -1.760 1.509 0.812 1.00 0.00 C ATOM 0 H VAL A 11 0.938 1.688 0.049 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.636 1.985 -2.419 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.709 1.900 -1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.747 -0.534 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.962 -0.113 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.973 -0.578 -0.818 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.631 1.014 1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.853 1.033 1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.762 2.560 1.099 1.00 0.00 H new ATOM 121 N ILE A 12 -1.143 4.387 -1.871 1.00 0.00 N ATOM 122 CA ILE A 12 -1.229 5.824 -1.642 1.00 0.00 C ATOM 123 C ILE A 12 -2.655 6.243 -1.303 1.00 0.00 C ATOM 124 O ILE A 12 -3.617 5.595 -1.713 1.00 0.00 O ATOM 125 CB ILE A 12 -0.750 6.619 -2.871 1.00 0.00 C ATOM 126 CG1 ILE A 12 -0.517 8.085 -2.499 1.00 0.00 C ATOM 127 CG2 ILE A 12 -1.764 6.509 -4.001 1.00 0.00 C ATOM 128 CD1 ILE A 12 0.509 8.774 -3.372 1.00 0.00 C ATOM 0 H ILE A 12 -1.522 4.079 -2.766 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.577 6.048 -0.798 1.00 0.00 H new ATOM 0 HB ILE A 12 0.194 6.196 -3.213 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.462 8.624 -2.569 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.194 8.141 -1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.412 7.076 -4.863 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.885 5.462 -4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.722 6.910 -3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.623 9.810 -3.051 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.466 8.259 -3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.178 8.750 -4.410 1.00 0.00 H new ATOM 140 N ALA A 13 -2.784 7.333 -0.554 1.00 0.00 N ATOM 141 CA ALA A 13 -4.093 7.842 -0.163 1.00 0.00 C ATOM 142 C ALA A 13 -4.697 8.707 -1.265 1.00 0.00 C ATOM 143 O ALA A 13 -4.013 9.542 -1.858 1.00 0.00 O ATOM 144 CB ALA A 13 -3.987 8.632 1.133 1.00 0.00 C ATOM 0 H ALA A 13 -1.997 7.881 -0.206 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.754 6.990 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.972 9.006 1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.607 7.985 1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.306 9.472 0.993 1.00 0.00 H new ATOM 150 N LEU A 14 -5.981 8.501 -1.534 1.00 0.00 N ATOM 151 CA LEU A 14 -6.678 9.262 -2.566 1.00 0.00 C ATOM 152 C LEU A 14 -7.346 10.499 -1.972 1.00 0.00 C ATOM 153 O LEU A 14 -7.668 11.446 -2.689 1.00 0.00 O ATOM 154 CB LEU A 14 -7.724 8.385 -3.255 1.00 0.00 C ATOM 155 CG LEU A 14 -7.226 7.042 -3.791 1.00 0.00 C ATOM 156 CD1 LEU A 14 -8.346 6.013 -3.774 1.00 0.00 C ATOM 157 CD2 LEU A 14 -6.668 7.202 -5.197 1.00 0.00 C ATOM 0 H LEU A 14 -6.561 7.814 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.943 9.587 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.532 8.195 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.152 8.948 -4.084 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.425 6.688 -3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.974 5.064 -4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.699 5.877 -2.752 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.169 6.360 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.318 6.236 -5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.449 7.579 -5.858 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.836 7.906 -5.180 1.00 0.00 H new ATOM 169 N ARG A 15 -7.548 10.483 -0.659 1.00 0.00 N ATOM 170 CA ARG A 15 -8.176 11.603 0.031 1.00 0.00 C ATOM 171 C ARG A 15 -7.542 11.822 1.401 1.00 0.00 C ATOM 172 O ARG A 15 -6.813 10.967 1.903 1.00 0.00 O ATOM 173 CB ARG A 15 -9.678 11.357 0.185 1.00 0.00 C ATOM 174 CG ARG A 15 -10.025 9.928 0.568 1.00 0.00 C ATOM 175 CD ARG A 15 -11.363 9.852 1.286 1.00 0.00 C ATOM 176 NE ARG A 15 -12.487 9.885 0.354 1.00 0.00 N ATOM 177 CZ ARG A 15 -13.729 9.554 0.688 1.00 0.00 C ATOM 178 NH1 ARG A 15 -14.006 9.168 1.926 1.00 0.00 N ATOM 179 NH2 ARG A 15 -14.698 9.609 -0.216 1.00 0.00 N ATOM 0 H ARG A 15 -7.286 9.707 -0.051 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.021 12.500 -0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.072 12.033 0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.176 11.604 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.056 9.308 -0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.243 9.522 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.407 8.936 1.875 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.447 10.684 1.985 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.308 10.178 -0.606 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.264 9.125 2.625 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.961 8.914 2.180 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -14.490 9.906 -1.169 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -15.651 9.354 0.042 1.00 0.00 H new ATOM 193 N SER A 16 -7.826 12.974 2.001 1.00 0.00 N ATOM 194 CA SER A 16 -7.280 13.308 3.311 1.00 0.00 C ATOM 195 C SER A 16 -8.113 12.678 4.424 1.00 0.00 C ATOM 196 O SER A 16 -9.173 13.190 4.786 1.00 0.00 O ATOM 197 CB SER A 16 -7.229 14.826 3.494 1.00 0.00 C ATOM 198 OG SER A 16 -8.522 15.396 3.390 1.00 0.00 O ATOM 0 H SER A 16 -8.431 13.691 1.601 1.00 0.00 H new ATOM 0 HA SER A 16 -6.268 12.908 3.368 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.801 15.064 4.468 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.573 15.264 2.742 1.00 0.00 H new ATOM 0 HG SER A 16 -9.156 14.868 3.919 1.00 0.00 H new ATOM 204 N TYR A 17 -7.626 11.565 4.961 1.00 0.00 N ATOM 205 CA TYR A 17 -8.326 10.863 6.030 1.00 0.00 C ATOM 206 C TYR A 17 -7.988 11.466 7.390 1.00 0.00 C ATOM 207 O TYR A 17 -7.139 10.948 8.117 1.00 0.00 O ATOM 208 CB TYR A 17 -7.965 9.377 6.014 1.00 0.00 C ATOM 209 CG TYR A 17 -8.879 8.523 6.863 1.00 0.00 C ATOM 210 CD1 TYR A 17 -10.209 8.331 6.509 1.00 0.00 C ATOM 211 CD2 TYR A 17 -8.413 7.908 8.019 1.00 0.00 C ATOM 212 CE1 TYR A 17 -11.048 7.552 7.282 1.00 0.00 C ATOM 213 CE2 TYR A 17 -9.245 7.126 8.797 1.00 0.00 C ATOM 214 CZ TYR A 17 -10.561 6.951 8.425 1.00 0.00 C ATOM 215 OH TYR A 17 -11.394 6.174 9.198 1.00 0.00 O ATOM 0 H TYR A 17 -6.749 11.130 4.674 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.397 10.971 5.861 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.995 9.015 4.986 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.940 9.257 6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.593 8.799 5.615 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.383 8.044 8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.080 7.414 6.993 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.866 6.654 9.692 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.077 5.761 8.629 1.00 0.00 H new ATOM 225 N ILE A 18 -8.658 12.563 7.727 1.00 0.00 N ATOM 226 CA ILE A 18 -8.430 13.235 9.000 1.00 0.00 C ATOM 227 C ILE A 18 -9.366 12.701 10.079 1.00 0.00 C ATOM 228 O ILE A 18 -10.566 12.979 10.071 1.00 0.00 O ATOM 229 CB ILE A 18 -8.626 14.758 8.875 1.00 0.00 C ATOM 230 CG1 ILE A 18 -7.566 15.355 7.948 1.00 0.00 C ATOM 231 CG2 ILE A 18 -8.568 15.414 10.246 1.00 0.00 C ATOM 232 CD1 ILE A 18 -6.176 14.806 8.185 1.00 0.00 C ATOM 0 H ILE A 18 -9.363 13.005 7.137 1.00 0.00 H new ATOM 0 HA ILE A 18 -7.398 13.031 9.284 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.609 14.949 8.444 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.851 15.165 6.913 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.548 16.437 8.080 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.708 16.490 10.141 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.356 15.006 10.878 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.598 15.217 10.703 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.477 15.274 7.492 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.870 15.020 9.209 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.178 13.728 8.025 1.00 0.00 H new ATOM 244 N THR A 19 -8.809 11.932 11.010 1.00 0.00 N ATOM 245 CA THR A 19 -9.593 11.359 12.097 1.00 0.00 C ATOM 246 C THR A 19 -9.094 11.848 13.452 1.00 0.00 C ATOM 247 O THR A 19 -7.899 12.073 13.639 1.00 0.00 O ATOM 248 CB THR A 19 -9.548 9.820 12.071 1.00 0.00 C ATOM 249 OG1 THR A 19 -9.989 9.295 13.329 1.00 0.00 O ATOM 250 CG2 THR A 19 -8.140 9.325 11.775 1.00 0.00 C ATOM 0 H THR A 19 -7.818 11.692 11.033 1.00 0.00 H new ATOM 0 HA THR A 19 -10.622 11.688 11.952 1.00 0.00 H new ATOM 0 HB THR A 19 -10.213 9.473 11.280 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.705 8.643 13.178 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.133 8.235 11.762 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.818 9.702 10.804 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.459 9.683 12.547 1.00 0.00 H new ATOM 258 N ASP A 20 -10.017 12.010 14.393 1.00 0.00 N ATOM 259 CA ASP A 20 -9.670 12.471 15.733 1.00 0.00 C ATOM 260 C ASP A 20 -9.472 11.292 16.679 1.00 0.00 C ATOM 261 O ASP A 20 -9.558 11.439 17.897 1.00 0.00 O ATOM 262 CB ASP A 20 -10.760 13.398 16.274 1.00 0.00 C ATOM 263 CG ASP A 20 -10.413 13.965 17.637 1.00 0.00 C ATOM 264 OD1 ASP A 20 -9.571 14.885 17.699 1.00 0.00 O ATOM 265 OD2 ASP A 20 -10.983 13.489 18.641 1.00 0.00 O ATOM 0 H ASP A 20 -11.011 11.829 14.253 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.732 13.023 15.669 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -10.918 14.217 15.572 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -11.700 12.850 16.340 1.00 0.00 H new ATOM 270 N ASN A 21 -9.207 10.120 16.109 1.00 0.00 N ATOM 271 CA ASN A 21 -8.998 8.914 16.902 1.00 0.00 C ATOM 272 C ASN A 21 -7.536 8.483 16.861 1.00 0.00 C ATOM 273 O ASN A 21 -7.065 7.945 15.858 1.00 0.00 O ATOM 274 CB ASN A 21 -9.891 7.782 16.391 1.00 0.00 C ATOM 275 CG ASN A 21 -11.365 8.132 16.457 1.00 0.00 C ATOM 276 OD1 ASN A 21 -12.058 7.589 17.450 1.00 0.00 O flip ATOM 277 ND2 ASN A 21 -11.873 8.883 15.624 1.00 0.00 N flip ATOM 0 H ASN A 21 -9.132 9.980 15.101 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.263 9.138 17.935 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.622 7.548 15.361 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.707 6.884 16.981 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.301 9.278 14.877 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.866 9.111 15.681 1.00 0.00 H new ATOM 284 N CYS A 22 -6.823 8.722 17.956 1.00 0.00 N ATOM 285 CA CYS A 22 -5.413 8.358 18.045 1.00 0.00 C ATOM 286 C CYS A 22 -5.199 6.906 17.629 1.00 0.00 C ATOM 287 O CYS A 22 -4.099 6.519 17.236 1.00 0.00 O ATOM 288 CB CYS A 22 -4.898 8.574 19.469 1.00 0.00 C ATOM 289 SG CYS A 22 -3.115 8.336 19.653 1.00 0.00 S ATOM 0 H CYS A 22 -7.198 9.166 18.794 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.854 8.999 17.363 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.154 9.585 19.787 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.416 7.888 20.139 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.703 7.458 18.788 1.00 0.00 H new ATOM 295 N SER A 23 -6.258 6.108 17.719 1.00 0.00 N ATOM 296 CA SER A 23 -6.184 4.697 17.357 1.00 0.00 C ATOM 297 C SER A 23 -6.078 4.529 15.845 1.00 0.00 C ATOM 298 O SER A 23 -5.284 3.727 15.351 1.00 0.00 O ATOM 299 CB SER A 23 -7.413 3.950 17.880 1.00 0.00 C ATOM 300 OG SER A 23 -7.371 3.824 19.291 1.00 0.00 O ATOM 0 H SER A 23 -7.177 6.414 18.039 1.00 0.00 H new ATOM 0 HA SER A 23 -5.289 4.276 17.815 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.318 4.482 17.586 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.462 2.961 17.425 1.00 0.00 H new ATOM 0 HG SER A 23 -8.168 3.345 19.601 1.00 0.00 H new ATOM 306 N LEU A 24 -6.884 5.291 15.114 1.00 0.00 N ATOM 307 CA LEU A 24 -6.883 5.228 13.656 1.00 0.00 C ATOM 308 C LEU A 24 -5.647 5.914 13.083 1.00 0.00 C ATOM 309 O LEU A 24 -4.909 6.590 13.801 1.00 0.00 O ATOM 310 CB LEU A 24 -8.148 5.881 13.097 1.00 0.00 C ATOM 311 CG LEU A 24 -9.391 4.993 13.035 1.00 0.00 C ATOM 312 CD1 LEU A 24 -9.923 4.722 14.434 1.00 0.00 C ATOM 313 CD2 LEU A 24 -10.465 5.636 12.170 1.00 0.00 C ATOM 0 H LEU A 24 -7.547 5.960 15.507 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.863 4.179 13.362 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.381 6.755 13.705 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.933 6.241 12.091 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.111 4.041 12.583 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.808 4.088 14.370 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.157 4.218 15.023 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.186 5.665 14.912 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.342 4.989 12.138 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.742 6.602 12.592 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.082 5.778 11.160 1.00 0.00 H new ATOM 325 N LEU A 25 -5.427 5.737 11.785 1.00 0.00 N ATOM 326 CA LEU A 25 -4.281 6.340 11.113 1.00 0.00 C ATOM 327 C LEU A 25 -4.697 7.590 10.343 1.00 0.00 C ATOM 328 O LEU A 25 -5.600 7.545 9.508 1.00 0.00 O ATOM 329 CB LEU A 25 -3.634 5.333 10.161 1.00 0.00 C ATOM 330 CG LEU A 25 -2.323 5.772 9.510 1.00 0.00 C ATOM 331 CD1 LEU A 25 -1.337 6.252 10.564 1.00 0.00 C ATOM 332 CD2 LEU A 25 -1.724 4.634 8.696 1.00 0.00 C ATOM 0 H LEU A 25 -6.027 5.181 11.176 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.556 6.628 11.874 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.452 4.409 10.710 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.348 5.099 9.371 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.535 6.602 8.836 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.410 6.560 10.081 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.764 7.098 11.103 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.130 5.443 11.264 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.791 4.965 8.240 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.527 3.784 9.349 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.424 4.337 7.915 1.00 0.00 H new ATOM 344 N SER A 26 -4.032 8.704 10.630 1.00 0.00 N ATOM 345 CA SER A 26 -4.333 9.967 9.966 1.00 0.00 C ATOM 346 C SER A 26 -3.271 10.299 8.922 1.00 0.00 C ATOM 347 O SER A 26 -2.078 10.334 9.224 1.00 0.00 O ATOM 348 CB SER A 26 -4.427 11.098 10.992 1.00 0.00 C ATOM 349 OG SER A 26 -3.139 11.543 11.380 1.00 0.00 O ATOM 0 H SER A 26 -3.281 8.758 11.318 1.00 0.00 H new ATOM 0 HA SER A 26 -5.294 9.863 9.461 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.991 11.930 10.570 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.975 10.753 11.869 1.00 0.00 H new ATOM 0 HG SER A 26 -2.458 10.971 10.969 1.00 0.00 H new ATOM 355 N PHE A 27 -3.713 10.543 7.693 1.00 0.00 N ATOM 356 CA PHE A 27 -2.802 10.871 6.603 1.00 0.00 C ATOM 357 C PHE A 27 -3.459 11.830 5.615 1.00 0.00 C ATOM 358 O PHE A 27 -4.685 11.894 5.516 1.00 0.00 O ATOM 359 CB PHE A 27 -2.360 9.598 5.879 1.00 0.00 C ATOM 360 CG PHE A 27 -3.505 8.752 5.401 1.00 0.00 C ATOM 361 CD1 PHE A 27 -4.293 9.165 4.339 1.00 0.00 C ATOM 362 CD2 PHE A 27 -3.792 7.543 6.014 1.00 0.00 C ATOM 363 CE1 PHE A 27 -5.348 8.388 3.898 1.00 0.00 C ATOM 364 CE2 PHE A 27 -4.846 6.761 5.577 1.00 0.00 C ATOM 365 CZ PHE A 27 -5.624 7.184 4.517 1.00 0.00 C ATOM 0 H PHE A 27 -4.697 10.520 7.427 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.926 11.361 7.029 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.740 9.872 5.025 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.737 9.006 6.549 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -4.081 10.104 3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.186 7.207 6.842 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.956 8.722 3.070 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.060 5.821 6.064 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.447 6.575 4.173 1.00 0.00 H new ATOM 375 N HIS A 28 -2.635 12.576 4.886 1.00 0.00 N ATOM 376 CA HIS A 28 -3.135 13.532 3.905 1.00 0.00 C ATOM 377 C HIS A 28 -3.328 12.866 2.546 1.00 0.00 C ATOM 378 O HIS A 28 -2.994 11.695 2.365 1.00 0.00 O ATOM 379 CB HIS A 28 -2.172 14.712 3.775 1.00 0.00 C ATOM 380 CG HIS A 28 -2.392 15.781 4.801 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.975 16.996 4.509 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.104 15.812 6.123 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.035 17.728 5.607 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.514 17.032 6.601 1.00 0.00 N ATOM 0 H HIS A 28 -1.618 12.537 4.956 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.102 13.898 4.251 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.149 14.346 3.858 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.276 15.147 2.781 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.638 15.024 6.696 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.441 18.726 5.679 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.430 17.349 7.567 1.00 0.00 H new ATOM 393 N ARG A 29 -3.870 13.619 1.595 1.00 0.00 N ATOM 394 CA ARG A 29 -4.109 13.101 0.253 1.00 0.00 C ATOM 395 C ARG A 29 -2.806 13.011 -0.536 1.00 0.00 C ATOM 396 O ARG A 29 -2.286 14.019 -1.011 1.00 0.00 O ATOM 397 CB ARG A 29 -5.107 13.991 -0.490 1.00 0.00 C ATOM 398 CG ARG A 29 -5.318 13.589 -1.941 1.00 0.00 C ATOM 399 CD ARG A 29 -5.832 14.755 -2.772 1.00 0.00 C ATOM 400 NE ARG A 29 -5.595 14.555 -4.199 1.00 0.00 N ATOM 401 CZ ARG A 29 -6.043 15.378 -5.140 1.00 0.00 C ATOM 402 NH1 ARG A 29 -6.748 16.451 -4.807 1.00 0.00 N ATOM 403 NH2 ARG A 29 -5.786 15.130 -6.418 1.00 0.00 N ATOM 0 H ARG A 29 -4.152 14.590 1.729 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.526 12.098 0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.065 13.961 0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.757 15.023 -0.455 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.379 13.228 -2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.028 12.763 -1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.900 14.883 -2.596 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.344 15.674 -2.448 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.056 13.739 -4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.947 16.646 -3.826 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.091 17.081 -5.532 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.244 14.306 -6.679 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.131 15.763 -7.140 1.00 0.00 H new ATOM 417 N GLY A 30 -2.283 11.796 -0.670 1.00 0.00 N ATOM 418 CA GLY A 30 -1.046 11.597 -1.400 1.00 0.00 C ATOM 419 C GLY A 30 0.107 11.210 -0.495 1.00 0.00 C ATOM 420 O GLY A 30 1.271 11.405 -0.843 1.00 0.00 O ATOM 0 H GLY A 30 -2.695 10.946 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.192 10.820 -2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.792 12.512 -1.935 1.00 0.00 H new ATOM 424 N ASP A 31 -0.218 10.662 0.671 1.00 0.00 N ATOM 425 CA ASP A 31 0.799 10.247 1.630 1.00 0.00 C ATOM 426 C ASP A 31 0.975 8.732 1.615 1.00 0.00 C ATOM 427 O ASP A 31 0.234 8.003 2.275 1.00 0.00 O ATOM 428 CB ASP A 31 0.425 10.715 3.037 1.00 0.00 C ATOM 429 CG ASP A 31 1.636 10.876 3.936 1.00 0.00 C ATOM 430 OD1 ASP A 31 2.419 11.822 3.712 1.00 0.00 O ATOM 431 OD2 ASP A 31 1.799 10.055 4.862 1.00 0.00 O ATOM 0 H ASP A 31 -1.177 10.495 0.975 1.00 0.00 H new ATOM 0 HA ASP A 31 1.744 10.707 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.104 11.666 2.972 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.263 9.998 3.484 1.00 0.00 H new ATOM 436 N LEU A 32 1.961 8.264 0.856 1.00 0.00 N ATOM 437 CA LEU A 32 2.234 6.835 0.754 1.00 0.00 C ATOM 438 C LEU A 32 2.151 6.164 2.121 1.00 0.00 C ATOM 439 O LEU A 32 2.837 6.565 3.062 1.00 0.00 O ATOM 440 CB LEU A 32 3.617 6.602 0.142 1.00 0.00 C ATOM 441 CG LEU A 32 4.027 5.143 -0.054 1.00 0.00 C ATOM 442 CD1 LEU A 32 3.114 4.462 -1.062 1.00 0.00 C ATOM 443 CD2 LEU A 32 5.479 5.052 -0.502 1.00 0.00 C ATOM 0 H LEU A 32 2.584 8.853 0.303 1.00 0.00 H new ATOM 0 HA LEU A 32 1.477 6.392 0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.653 7.102 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.359 7.085 0.777 1.00 0.00 H new ATOM 0 HG LEU A 32 3.929 4.627 0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.422 3.424 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.086 4.495 -0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.179 4.979 -2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.753 4.006 -0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.603 5.584 -1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.122 5.501 0.255 1.00 0.00 H new ATOM 455 N ILE A 33 1.308 5.142 2.223 1.00 0.00 N ATOM 456 CA ILE A 33 1.138 4.415 3.475 1.00 0.00 C ATOM 457 C ILE A 33 1.864 3.074 3.434 1.00 0.00 C ATOM 458 O ILE A 33 1.532 2.199 2.634 1.00 0.00 O ATOM 459 CB ILE A 33 -0.350 4.170 3.786 1.00 0.00 C ATOM 460 CG1 ILE A 33 -1.120 5.493 3.773 1.00 0.00 C ATOM 461 CG2 ILE A 33 -0.503 3.476 5.132 1.00 0.00 C ATOM 462 CD1 ILE A 33 -2.585 5.336 3.429 1.00 0.00 C ATOM 0 H ILE A 33 0.732 4.799 1.454 1.00 0.00 H new ATOM 0 HA ILE A 33 1.568 5.035 4.261 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.765 3.521 3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.033 5.964 4.752 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.656 6.167 3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.560 3.310 5.338 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.017 2.518 5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.075 4.102 5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.068 6.313 3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.681 4.894 2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.064 4.688 4.163 1.00 0.00 H new ATOM 474 N LYS A 34 2.856 2.918 4.304 1.00 0.00 N ATOM 475 CA LYS A 34 3.629 1.683 4.371 1.00 0.00 C ATOM 476 C LYS A 34 2.807 0.561 4.997 1.00 0.00 C ATOM 477 O LYS A 34 2.327 0.685 6.125 1.00 0.00 O ATOM 478 CB LYS A 34 4.911 1.903 5.178 1.00 0.00 C ATOM 479 CG LYS A 34 6.031 0.945 4.811 1.00 0.00 C ATOM 480 CD LYS A 34 7.094 0.889 5.896 1.00 0.00 C ATOM 481 CE LYS A 34 8.215 -0.071 5.529 1.00 0.00 C ATOM 482 NZ LYS A 34 9.257 0.587 4.693 1.00 0.00 N ATOM 0 H LYS A 34 3.144 3.632 4.973 1.00 0.00 H new ATOM 0 HA LYS A 34 3.893 1.392 3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.255 2.926 5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.686 1.796 6.239 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.621 -0.052 4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.485 1.258 3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.505 1.886 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.640 0.577 6.836 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.672 -0.461 6.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.801 -0.923 4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.134 0.030 4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.926 0.647 3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.439 1.544 5.056 1.00 0.00 H new ATOM 496 N LEU A 35 2.651 -0.533 4.261 1.00 0.00 N ATOM 497 CA LEU A 35 1.888 -1.679 4.745 1.00 0.00 C ATOM 498 C LEU A 35 2.661 -2.431 5.824 1.00 0.00 C ATOM 499 O LEU A 35 3.772 -2.908 5.588 1.00 0.00 O ATOM 500 CB LEU A 35 1.557 -2.622 3.587 1.00 0.00 C ATOM 501 CG LEU A 35 0.513 -2.120 2.590 1.00 0.00 C ATOM 502 CD1 LEU A 35 0.266 -3.158 1.507 1.00 0.00 C ATOM 503 CD2 LEU A 35 -0.785 -1.774 3.305 1.00 0.00 C ATOM 0 H LEU A 35 3.042 -0.651 3.327 1.00 0.00 H new ATOM 0 HA LEU A 35 0.960 -1.309 5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.477 -2.834 3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.208 -3.567 4.003 1.00 0.00 H new ATOM 0 HG LEU A 35 0.896 -1.216 2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.480 -2.783 0.807 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.196 -3.357 0.974 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.095 -4.080 1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.516 -1.418 2.579 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.172 -2.661 3.806 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.597 -0.994 4.043 1.00 0.00 H new ATOM 515 N LEU A 36 2.066 -2.535 7.007 1.00 0.00 N ATOM 516 CA LEU A 36 2.698 -3.231 8.122 1.00 0.00 C ATOM 517 C LEU A 36 2.092 -4.618 8.311 1.00 0.00 C ATOM 518 O LEU A 36 0.894 -4.831 8.118 1.00 0.00 O ATOM 519 CB LEU A 36 2.547 -2.417 9.408 1.00 0.00 C ATOM 520 CG LEU A 36 3.339 -1.110 9.472 1.00 0.00 C ATOM 521 CD1 LEU A 36 2.975 -0.326 10.723 1.00 0.00 C ATOM 522 CD2 LEU A 36 4.835 -1.390 9.432 1.00 0.00 C ATOM 0 H LEU A 36 1.147 -2.146 7.219 1.00 0.00 H new ATOM 0 HA LEU A 36 3.758 -3.345 7.894 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.491 -2.186 9.546 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.849 -3.043 10.248 1.00 0.00 H new ATOM 0 HG LEU A 36 3.079 -0.507 8.602 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.548 0.601 10.751 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.910 -0.094 10.710 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.205 -0.922 11.606 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.383 -0.449 9.478 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.111 -2.013 10.283 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.083 -1.909 8.506 1.00 0.00 H new ATOM 534 N PRO A 37 2.936 -5.585 8.700 1.00 0.00 N ATOM 535 CA PRO A 37 2.505 -6.968 8.927 1.00 0.00 C ATOM 536 C PRO A 37 1.624 -7.105 10.163 1.00 0.00 C ATOM 537 O PRO A 37 2.043 -6.785 11.276 1.00 0.00 O ATOM 538 CB PRO A 37 3.823 -7.722 9.123 1.00 0.00 C ATOM 539 CG PRO A 37 4.781 -6.690 9.612 1.00 0.00 C ATOM 540 CD PRO A 37 4.376 -5.403 8.949 1.00 0.00 C ATOM 0 HA PRO A 37 1.899 -7.347 8.104 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.712 -8.532 9.844 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.165 -8.170 8.190 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.738 -6.600 10.697 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.806 -6.956 9.355 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.567 -4.543 9.591 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.926 -5.238 8.023 1.00 0.00 H new ATOM 548 N VAL A 38 0.400 -7.584 9.962 1.00 0.00 N ATOM 549 CA VAL A 38 -0.541 -7.765 11.061 1.00 0.00 C ATOM 550 C VAL A 38 -1.093 -9.186 11.083 1.00 0.00 C ATOM 551 O VAL A 38 -1.398 -9.760 10.038 1.00 0.00 O ATOM 552 CB VAL A 38 -1.713 -6.771 10.966 1.00 0.00 C ATOM 553 CG1 VAL A 38 -2.259 -6.722 9.547 1.00 0.00 C ATOM 554 CG2 VAL A 38 -2.808 -7.143 11.954 1.00 0.00 C ATOM 0 H VAL A 38 0.037 -7.854 9.048 1.00 0.00 H new ATOM 0 HA VAL A 38 0.009 -7.578 11.983 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.345 -5.778 11.223 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.087 -6.014 9.500 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.471 -6.405 8.865 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.612 -7.712 9.258 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.628 -6.430 11.873 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.175 -8.145 11.731 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.407 -7.121 12.967 1.00 0.00 H new ATOM 564 N ALA A 39 -1.221 -9.747 12.281 1.00 0.00 N ATOM 565 CA ALA A 39 -1.740 -11.100 12.439 1.00 0.00 C ATOM 566 C ALA A 39 -3.125 -11.233 11.814 1.00 0.00 C ATOM 567 O ALA A 39 -3.314 -11.979 10.852 1.00 0.00 O ATOM 568 CB ALA A 39 -1.785 -11.479 13.912 1.00 0.00 C ATOM 0 H ALA A 39 -0.972 -9.286 13.156 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.068 -11.784 11.919 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.175 -12.492 14.015 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.780 -11.432 14.331 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.433 -10.785 14.447 1.00 0.00 H new ATOM 574 N THR A 40 -4.091 -10.507 12.367 1.00 0.00 N ATOM 575 CA THR A 40 -5.459 -10.546 11.865 1.00 0.00 C ATOM 576 C THR A 40 -5.960 -9.147 11.526 1.00 0.00 C ATOM 577 O THR A 40 -5.450 -8.151 12.043 1.00 0.00 O ATOM 578 CB THR A 40 -6.415 -11.188 12.888 1.00 0.00 C ATOM 579 OG1 THR A 40 -7.718 -11.338 12.314 1.00 0.00 O ATOM 580 CG2 THR A 40 -6.505 -10.341 14.149 1.00 0.00 C ATOM 0 H THR A 40 -3.951 -9.885 13.163 1.00 0.00 H new ATOM 0 HA THR A 40 -5.446 -11.154 10.960 1.00 0.00 H new ATOM 0 HB THR A 40 -6.021 -12.169 13.155 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.319 -11.748 12.970 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.186 -10.814 14.857 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.516 -10.253 14.599 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.878 -9.349 13.895 1.00 0.00 H new ATOM 588 N LEU A 41 -6.962 -9.077 10.656 1.00 0.00 N ATOM 589 CA LEU A 41 -7.533 -7.798 10.249 1.00 0.00 C ATOM 590 C LEU A 41 -9.035 -7.924 10.009 1.00 0.00 C ATOM 591 O LEU A 41 -9.567 -9.030 9.917 1.00 0.00 O ATOM 592 CB LEU A 41 -6.844 -7.289 8.982 1.00 0.00 C ATOM 593 CG LEU A 41 -5.488 -6.612 9.181 1.00 0.00 C ATOM 594 CD1 LEU A 41 -4.752 -6.488 7.856 1.00 0.00 C ATOM 595 CD2 LEU A 41 -5.665 -5.244 9.824 1.00 0.00 C ATOM 0 H LEU A 41 -7.395 -9.891 10.219 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.371 -7.083 11.055 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.711 -8.130 8.302 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.511 -6.582 8.489 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.889 -7.232 9.848 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.789 -6.004 8.019 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.592 -7.480 7.434 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.346 -5.891 7.164 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.690 -4.776 9.958 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.283 -4.617 9.181 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.150 -5.358 10.794 1.00 0.00 H new ATOM 607 N GLU A 42 -9.710 -6.784 9.906 1.00 0.00 N ATOM 608 CA GLU A 42 -11.150 -6.768 9.675 1.00 0.00 C ATOM 609 C GLU A 42 -11.461 -6.610 8.190 1.00 0.00 C ATOM 610 O GLU A 42 -10.647 -6.117 7.408 1.00 0.00 O ATOM 611 CB GLU A 42 -11.804 -5.635 10.468 1.00 0.00 C ATOM 612 CG GLU A 42 -12.155 -6.015 11.897 1.00 0.00 C ATOM 613 CD GLU A 42 -12.639 -4.833 12.713 1.00 0.00 C ATOM 614 OE1 GLU A 42 -11.823 -3.929 12.989 1.00 0.00 O ATOM 615 OE2 GLU A 42 -13.834 -4.811 13.076 1.00 0.00 O ATOM 0 H GLU A 42 -9.284 -5.860 9.979 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.557 -7.721 10.014 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.130 -4.778 10.484 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.710 -5.318 9.952 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.927 -6.784 11.885 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.279 -6.450 12.379 1.00 0.00 H new ATOM 622 N PRO A 43 -12.668 -7.037 7.789 1.00 0.00 N ATOM 623 CA PRO A 43 -13.115 -6.954 6.396 1.00 0.00 C ATOM 624 C PRO A 43 -13.369 -5.517 5.954 1.00 0.00 C ATOM 625 O PRO A 43 -14.465 -4.987 6.132 1.00 0.00 O ATOM 626 CB PRO A 43 -14.421 -7.753 6.394 1.00 0.00 C ATOM 627 CG PRO A 43 -14.915 -7.674 7.797 1.00 0.00 C ATOM 628 CD PRO A 43 -13.689 -7.635 8.666 1.00 0.00 C ATOM 0 HA PRO A 43 -12.365 -7.336 5.704 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -15.143 -7.330 5.696 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.252 -8.786 6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.527 -6.784 7.946 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.539 -8.534 8.040 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.850 -7.035 9.562 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.400 -8.632 8.998 1.00 0.00 H new ATOM 636 N GLY A 44 -12.348 -4.891 5.376 1.00 0.00 N ATOM 637 CA GLY A 44 -12.482 -3.520 4.917 1.00 0.00 C ATOM 638 C GLY A 44 -11.554 -2.571 5.648 1.00 0.00 C ATOM 639 O GLY A 44 -11.560 -1.367 5.392 1.00 0.00 O ATOM 0 H GLY A 44 -11.431 -5.308 5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.273 -3.476 3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.513 -3.193 5.054 1.00 0.00 H new ATOM 643 N TRP A 45 -10.755 -3.113 6.560 1.00 0.00 N ATOM 644 CA TRP A 45 -9.817 -2.304 7.331 1.00 0.00 C ATOM 645 C TRP A 45 -8.378 -2.615 6.938 1.00 0.00 C ATOM 646 O TRP A 45 -8.084 -3.699 6.433 1.00 0.00 O ATOM 647 CB TRP A 45 -10.014 -2.549 8.829 1.00 0.00 C ATOM 648 CG TRP A 45 -11.241 -1.890 9.382 1.00 0.00 C ATOM 649 CD1 TRP A 45 -12.479 -2.449 9.522 1.00 0.00 C ATOM 650 CD2 TRP A 45 -11.348 -0.547 9.867 1.00 0.00 C ATOM 651 NE1 TRP A 45 -13.349 -1.535 10.065 1.00 0.00 N ATOM 652 CE2 TRP A 45 -12.680 -0.361 10.287 1.00 0.00 C ATOM 653 CE3 TRP A 45 -10.448 0.515 9.989 1.00 0.00 C ATOM 654 CZ2 TRP A 45 -13.131 0.845 10.818 1.00 0.00 C ATOM 655 CZ3 TRP A 45 -10.898 1.711 10.516 1.00 0.00 C ATOM 656 CH2 TRP A 45 -12.228 1.868 10.926 1.00 0.00 C ATOM 0 H TRP A 45 -10.738 -4.108 6.784 1.00 0.00 H new ATOM 0 HA TRP A 45 -10.014 -1.255 7.111 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -10.074 -3.622 9.010 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -9.140 -2.183 9.368 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -12.736 -3.461 9.246 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -14.334 -1.704 10.270 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -9.420 0.403 9.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -14.157 0.969 11.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -10.212 2.539 10.613 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -12.547 2.815 11.335 1.00 0.00 H new ATOM 667 N GLN A 46 -7.485 -1.659 7.171 1.00 0.00 N ATOM 668 CA GLN A 46 -6.076 -1.833 6.840 1.00 0.00 C ATOM 669 C GLN A 46 -5.185 -1.361 7.984 1.00 0.00 C ATOM 670 O GLN A 46 -5.509 -0.399 8.681 1.00 0.00 O ATOM 671 CB GLN A 46 -5.733 -1.066 5.561 1.00 0.00 C ATOM 672 CG GLN A 46 -5.980 -1.861 4.290 1.00 0.00 C ATOM 673 CD GLN A 46 -5.319 -1.240 3.075 1.00 0.00 C ATOM 674 OE1 GLN A 46 -5.381 -0.028 2.872 1.00 0.00 O ATOM 675 NE2 GLN A 46 -4.681 -2.071 2.259 1.00 0.00 N ATOM 0 H GLN A 46 -7.712 -0.756 7.588 1.00 0.00 H new ATOM 0 HA GLN A 46 -5.895 -2.896 6.678 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -6.323 -0.150 5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -4.685 -0.769 5.596 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -5.606 -2.876 4.423 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -7.053 -1.936 4.116 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.655 -3.069 2.466 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.217 -1.711 1.425 1.00 0.00 H new ATOM 684 N PHE A 47 -4.061 -2.044 8.173 1.00 0.00 N ATOM 685 CA PHE A 47 -3.123 -1.696 9.234 1.00 0.00 C ATOM 686 C PHE A 47 -1.738 -1.408 8.663 1.00 0.00 C ATOM 687 O PHE A 47 -1.104 -2.281 8.072 1.00 0.00 O ATOM 688 CB PHE A 47 -3.039 -2.827 10.261 1.00 0.00 C ATOM 689 CG PHE A 47 -2.283 -2.453 11.504 1.00 0.00 C ATOM 690 CD1 PHE A 47 -2.801 -1.524 12.392 1.00 0.00 C ATOM 691 CD2 PHE A 47 -1.056 -3.032 11.785 1.00 0.00 C ATOM 692 CE1 PHE A 47 -2.107 -1.178 13.536 1.00 0.00 C ATOM 693 CE2 PHE A 47 -0.358 -2.690 12.928 1.00 0.00 C ATOM 694 CZ PHE A 47 -0.885 -1.762 13.805 1.00 0.00 C ATOM 0 H PHE A 47 -3.777 -2.842 7.605 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.488 -0.794 9.726 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.048 -3.132 10.537 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.560 -3.691 9.800 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.757 -1.065 12.188 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.640 -3.759 11.103 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.520 -0.451 14.219 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.598 -3.148 13.135 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.342 -1.494 14.699 1.00 0.00 H new ATOM 704 N GLY A 48 -1.274 -0.175 8.844 1.00 0.00 N ATOM 705 CA GLY A 48 0.032 0.208 8.341 1.00 0.00 C ATOM 706 C GLY A 48 0.569 1.457 9.012 1.00 0.00 C ATOM 707 O GLY A 48 0.042 1.896 10.034 1.00 0.00 O ATOM 0 H GLY A 48 -1.780 0.565 9.330 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.732 -0.613 8.495 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.031 0.376 7.266 1.00 0.00 H new ATOM 711 N SER A 49 1.622 2.029 8.437 1.00 0.00 N ATOM 712 CA SER A 49 2.234 3.232 8.989 1.00 0.00 C ATOM 713 C SER A 49 2.622 4.203 7.878 1.00 0.00 C ATOM 714 O SER A 49 3.295 3.828 6.918 1.00 0.00 O ATOM 715 CB SER A 49 3.467 2.868 9.818 1.00 0.00 C ATOM 716 OG SER A 49 4.405 2.141 9.044 1.00 0.00 O ATOM 0 H SER A 49 2.069 1.679 7.590 1.00 0.00 H new ATOM 0 HA SER A 49 1.503 3.719 9.634 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.933 3.776 10.201 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.166 2.275 10.682 1.00 0.00 H new ATOM 0 HG SER A 49 5.185 1.922 9.596 1.00 0.00 H new ATOM 722 N ALA A 50 2.192 5.453 8.016 1.00 0.00 N ATOM 723 CA ALA A 50 2.496 6.479 7.026 1.00 0.00 C ATOM 724 C ALA A 50 3.588 7.418 7.526 1.00 0.00 C ATOM 725 O ALA A 50 3.310 8.536 7.958 1.00 0.00 O ATOM 726 CB ALA A 50 1.240 7.265 6.678 1.00 0.00 C ATOM 0 H ALA A 50 1.632 5.779 8.804 1.00 0.00 H new ATOM 0 HA ALA A 50 2.863 5.984 6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.482 8.028 5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.489 6.589 6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.849 7.742 7.576 1.00 0.00 H new ATOM 732 N GLY A 51 4.834 6.956 7.465 1.00 0.00 N ATOM 733 CA GLY A 51 5.949 7.767 7.916 1.00 0.00 C ATOM 734 C GLY A 51 5.640 8.517 9.198 1.00 0.00 C ATOM 735 O GLY A 51 5.768 9.739 9.256 1.00 0.00 O ATOM 0 H GLY A 51 5.090 6.034 7.111 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.819 7.129 8.073 1.00 0.00 H new ATOM 0 HA3 GLY A 51 6.214 8.481 7.136 1.00 0.00 H new ATOM 739 N GLY A 52 5.230 7.782 10.227 1.00 0.00 N ATOM 740 CA GLY A 52 4.907 8.402 11.499 1.00 0.00 C ATOM 741 C GLY A 52 4.314 7.419 12.489 1.00 0.00 C ATOM 742 O GLY A 52 5.042 6.777 13.247 1.00 0.00 O ATOM 0 H GLY A 52 5.116 6.769 10.203 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.809 8.842 11.925 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.202 9.217 11.334 1.00 0.00 H new ATOM 746 N ARG A 53 2.991 7.302 12.485 1.00 0.00 N ATOM 747 CA ARG A 53 2.301 6.393 13.392 1.00 0.00 C ATOM 748 C ARG A 53 1.537 5.325 12.614 1.00 0.00 C ATOM 749 O ARG A 53 1.456 5.376 11.386 1.00 0.00 O ATOM 750 CB ARG A 53 1.339 7.169 14.293 1.00 0.00 C ATOM 751 CG ARG A 53 0.235 7.885 13.531 1.00 0.00 C ATOM 752 CD ARG A 53 -0.632 8.720 14.461 1.00 0.00 C ATOM 753 NE ARG A 53 -1.988 8.882 13.946 1.00 0.00 N ATOM 754 CZ ARG A 53 -2.963 9.483 14.619 1.00 0.00 C ATOM 755 NH1 ARG A 53 -2.732 9.976 15.828 1.00 0.00 N ATOM 756 NH2 ARG A 53 -4.172 9.592 14.083 1.00 0.00 N ATOM 0 H ARG A 53 2.375 7.826 11.863 1.00 0.00 H new ATOM 0 HA ARG A 53 3.050 5.901 14.012 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.888 6.480 15.007 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.905 7.901 14.869 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.675 8.527 12.768 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.385 7.153 13.013 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.671 8.247 15.442 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.177 9.701 14.598 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.199 8.514 13.018 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.804 9.894 16.243 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.482 10.437 16.343 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -4.354 9.214 13.153 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.920 10.054 14.601 1.00 0.00 H new ATOM 770 N SER A 54 0.978 4.360 13.337 1.00 0.00 N ATOM 771 CA SER A 54 0.224 3.278 12.715 1.00 0.00 C ATOM 772 C SER A 54 -1.201 3.226 13.258 1.00 0.00 C ATOM 773 O SER A 54 -1.417 3.264 14.469 1.00 0.00 O ATOM 774 CB SER A 54 0.922 1.938 12.954 1.00 0.00 C ATOM 775 OG SER A 54 1.100 1.696 14.339 1.00 0.00 O ATOM 0 H SER A 54 1.033 4.305 14.354 1.00 0.00 H new ATOM 0 HA SER A 54 0.179 3.470 11.643 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.333 1.134 12.514 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.890 1.934 12.453 1.00 0.00 H new ATOM 0 HG SER A 54 1.547 0.833 14.466 1.00 0.00 H new ATOM 781 N GLY A 55 -2.171 3.140 12.352 1.00 0.00 N ATOM 782 CA GLY A 55 -3.563 3.084 12.759 1.00 0.00 C ATOM 783 C GLY A 55 -4.419 2.292 11.790 1.00 0.00 C ATOM 784 O GLY A 55 -3.942 1.860 10.740 1.00 0.00 O ATOM 0 H GLY A 55 -2.017 3.108 11.344 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.631 2.635 13.750 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.955 4.098 12.841 1.00 0.00 H new ATOM 788 N LEU A 56 -5.685 2.100 12.143 1.00 0.00 N ATOM 789 CA LEU A 56 -6.609 1.353 11.298 1.00 0.00 C ATOM 790 C LEU A 56 -7.344 2.284 10.338 1.00 0.00 C ATOM 791 O LEU A 56 -8.095 3.162 10.762 1.00 0.00 O ATOM 792 CB LEU A 56 -7.618 0.592 12.160 1.00 0.00 C ATOM 793 CG LEU A 56 -7.173 -0.784 12.658 1.00 0.00 C ATOM 794 CD1 LEU A 56 -6.712 -1.649 11.495 1.00 0.00 C ATOM 795 CD2 LEU A 56 -6.065 -0.644 13.692 1.00 0.00 C ATOM 0 H LEU A 56 -6.095 2.451 13.008 1.00 0.00 H new ATOM 0 HA LEU A 56 -6.030 0.640 10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.863 1.208 13.025 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -8.536 0.469 11.586 1.00 0.00 H new ATOM 0 HG LEU A 56 -8.026 -1.271 13.131 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -6.399 -2.624 11.868 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -7.533 -1.777 10.789 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.873 -1.167 10.993 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -5.761 -1.633 14.035 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.211 -0.137 13.244 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.429 -0.062 14.539 1.00 0.00 H new ATOM 807 N PHE A 57 -7.122 2.084 9.043 1.00 0.00 N ATOM 808 CA PHE A 57 -7.764 2.905 8.023 1.00 0.00 C ATOM 809 C PHE A 57 -8.492 2.035 7.003 1.00 0.00 C ATOM 810 O PHE A 57 -8.119 0.890 6.747 1.00 0.00 O ATOM 811 CB PHE A 57 -6.727 3.780 7.316 1.00 0.00 C ATOM 812 CG PHE A 57 -5.711 2.995 6.536 1.00 0.00 C ATOM 813 CD1 PHE A 57 -4.669 2.350 7.183 1.00 0.00 C ATOM 814 CD2 PHE A 57 -5.799 2.901 5.156 1.00 0.00 C ATOM 815 CE1 PHE A 57 -3.733 1.627 6.467 1.00 0.00 C ATOM 816 CE2 PHE A 57 -4.866 2.179 4.436 1.00 0.00 C ATOM 817 CZ PHE A 57 -3.833 1.541 5.092 1.00 0.00 C ATOM 0 H PHE A 57 -6.503 1.361 8.675 1.00 0.00 H new ATOM 0 HA PHE A 57 -8.496 3.546 8.515 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -7.241 4.465 6.642 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -6.212 4.390 8.058 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -4.587 2.413 8.258 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -6.606 3.398 4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.924 1.130 6.982 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -4.945 2.114 3.361 1.00 0.00 H new ATOM 0 HZ PHE A 57 -3.104 0.975 4.531 1.00 0.00 H new ATOM 827 N PRO A 58 -9.557 2.589 6.405 1.00 0.00 N ATOM 828 CA PRO A 58 -10.360 1.882 5.404 1.00 0.00 C ATOM 829 C PRO A 58 -9.607 1.681 4.093 1.00 0.00 C ATOM 830 O PRO A 58 -9.017 2.617 3.556 1.00 0.00 O ATOM 831 CB PRO A 58 -11.561 2.808 5.194 1.00 0.00 C ATOM 832 CG PRO A 58 -11.064 4.163 5.563 1.00 0.00 C ATOM 833 CD PRO A 58 -10.059 3.950 6.661 1.00 0.00 C ATOM 0 HA PRO A 58 -10.630 0.879 5.733 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.906 2.781 4.160 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -12.403 2.512 5.819 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.607 4.658 4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -11.882 4.800 5.900 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -9.258 4.688 6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.518 4.030 7.647 1.00 0.00 H new ATOM 841 N ALA A 59 -9.633 0.454 3.584 1.00 0.00 N ATOM 842 CA ALA A 59 -8.954 0.131 2.335 1.00 0.00 C ATOM 843 C ALA A 59 -9.822 0.484 1.132 1.00 0.00 C ATOM 844 O ALA A 59 -9.840 -0.238 0.134 1.00 0.00 O ATOM 845 CB ALA A 59 -8.580 -1.344 2.304 1.00 0.00 C ATOM 0 H ALA A 59 -10.117 -0.333 4.017 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.043 0.727 2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -8.074 -1.571 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -7.916 -1.569 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.482 -1.950 2.385 1.00 0.00 H new ATOM 851 N ASP A 60 -10.541 1.596 1.233 1.00 0.00 N ATOM 852 CA ASP A 60 -11.412 2.045 0.152 1.00 0.00 C ATOM 853 C ASP A 60 -10.986 3.420 -0.352 1.00 0.00 C ATOM 854 O ASP A 60 -11.208 3.761 -1.515 1.00 0.00 O ATOM 855 CB ASP A 60 -12.866 2.088 0.625 1.00 0.00 C ATOM 856 CG ASP A 60 -13.848 1.826 -0.500 1.00 0.00 C ATOM 857 OD1 ASP A 60 -13.456 1.975 -1.676 1.00 0.00 O ATOM 858 OD2 ASP A 60 -15.009 1.473 -0.205 1.00 0.00 O ATOM 0 H ASP A 60 -10.538 2.204 2.052 1.00 0.00 H new ATOM 0 HA ASP A 60 -11.327 1.334 -0.670 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -13.012 1.347 1.411 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -13.073 3.064 1.065 1.00 0.00 H new ATOM 863 N ILE A 61 -10.376 4.205 0.529 1.00 0.00 N ATOM 864 CA ILE A 61 -9.920 5.543 0.172 1.00 0.00 C ATOM 865 C ILE A 61 -8.445 5.536 -0.214 1.00 0.00 C ATOM 866 O ILE A 61 -7.789 6.578 -0.222 1.00 0.00 O ATOM 867 CB ILE A 61 -10.131 6.537 1.329 1.00 0.00 C ATOM 868 CG1 ILE A 61 -9.121 6.274 2.447 1.00 0.00 C ATOM 869 CG2 ILE A 61 -11.554 6.438 1.859 1.00 0.00 C ATOM 870 CD1 ILE A 61 -9.256 7.222 3.619 1.00 0.00 C ATOM 0 H ILE A 61 -10.186 3.938 1.495 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.516 5.862 -0.683 1.00 0.00 H new ATOM 0 HB ILE A 61 -9.973 7.548 0.953 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.243 5.251 2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.113 6.353 2.041 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.688 7.147 2.676 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.257 6.670 1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.738 5.427 2.222 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.508 6.977 4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.105 8.246 3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -10.252 7.127 4.051 1.00 0.00 H new ATOM 882 N VAL A 62 -7.928 4.354 -0.536 1.00 0.00 N ATOM 883 CA VAL A 62 -6.531 4.212 -0.927 1.00 0.00 C ATOM 884 C VAL A 62 -6.399 3.392 -2.205 1.00 0.00 C ATOM 885 O VAL A 62 -7.281 2.602 -2.541 1.00 0.00 O ATOM 886 CB VAL A 62 -5.702 3.543 0.186 1.00 0.00 C ATOM 887 CG1 VAL A 62 -5.809 4.336 1.480 1.00 0.00 C ATOM 888 CG2 VAL A 62 -6.152 2.105 0.394 1.00 0.00 C ATOM 0 H VAL A 62 -8.456 3.481 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 62 -6.148 5.217 -1.102 1.00 0.00 H new ATOM 0 HB VAL A 62 -4.656 3.531 -0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.217 3.849 2.255 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.435 5.347 1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -6.852 4.381 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.556 1.648 1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.204 2.091 0.679 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.019 1.545 -0.531 1.00 0.00 H new ATOM 898 N GLN A 63 -5.291 3.585 -2.914 1.00 0.00 N ATOM 899 CA GLN A 63 -5.043 2.863 -4.156 1.00 0.00 C ATOM 900 C GLN A 63 -3.607 2.355 -4.214 1.00 0.00 C ATOM 901 O GLN A 63 -2.691 2.941 -3.636 1.00 0.00 O ATOM 902 CB GLN A 63 -5.327 3.764 -5.360 1.00 0.00 C ATOM 903 CG GLN A 63 -4.261 4.824 -5.590 1.00 0.00 C ATOM 904 CD GLN A 63 -4.258 5.349 -7.012 1.00 0.00 C ATOM 905 OE1 GLN A 63 -4.357 4.581 -7.970 1.00 0.00 O ATOM 906 NE2 GLN A 63 -4.145 6.664 -7.158 1.00 0.00 N ATOM 0 H GLN A 63 -4.551 4.235 -2.649 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.714 2.004 -4.187 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.412 3.146 -6.254 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.290 4.254 -5.218 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.424 5.653 -4.901 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.282 4.405 -5.359 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.065 7.263 -6.337 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -4.138 7.075 -8.092 1.00 0.00 H new ATOM 915 N PRO A 64 -3.402 1.237 -4.927 1.00 0.00 N ATOM 916 CA PRO A 64 -2.079 0.625 -5.077 1.00 0.00 C ATOM 917 C PRO A 64 -1.146 1.465 -5.942 1.00 0.00 C ATOM 918 O PRO A 64 -1.575 2.076 -6.921 1.00 0.00 O ATOM 919 CB PRO A 64 -2.381 -0.712 -5.758 1.00 0.00 C ATOM 920 CG PRO A 64 -3.664 -0.487 -6.481 1.00 0.00 C ATOM 921 CD PRO A 64 -4.447 0.485 -5.642 1.00 0.00 C ATOM 0 HA PRO A 64 -1.566 0.525 -4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -1.584 -0.995 -6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -2.474 -1.516 -5.028 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.485 -0.086 -7.478 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -4.210 -1.422 -6.607 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -5.064 1.140 -6.257 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -5.116 -0.028 -4.952 1.00 0.00 H new ATOM 929 N ALA A 65 0.131 1.491 -5.576 1.00 0.00 N ATOM 930 CA ALA A 65 1.125 2.254 -6.321 1.00 0.00 C ATOM 931 C ALA A 65 2.397 1.441 -6.533 1.00 0.00 C ATOM 932 O ALA A 65 2.883 0.781 -5.615 1.00 0.00 O ATOM 933 CB ALA A 65 1.442 3.555 -5.598 1.00 0.00 C ATOM 0 H ALA A 65 0.502 0.992 -4.767 1.00 0.00 H new ATOM 0 HA ALA A 65 0.708 2.487 -7.301 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.186 4.115 -6.165 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.534 4.150 -5.505 1.00 0.00 H new ATOM 0 HB3 ALA A 65 1.834 3.333 -4.605 1.00 0.00 H new ATOM 939 N ALA A 66 2.930 1.491 -7.749 1.00 0.00 N ATOM 940 CA ALA A 66 4.147 0.760 -8.080 1.00 0.00 C ATOM 941 C ALA A 66 5.167 0.851 -6.951 1.00 0.00 C ATOM 942 O ALA A 66 5.626 1.939 -6.602 1.00 0.00 O ATOM 943 CB ALA A 66 4.743 1.287 -9.377 1.00 0.00 C ATOM 0 H ALA A 66 2.538 2.030 -8.521 1.00 0.00 H new ATOM 0 HA ALA A 66 3.886 -0.290 -8.213 1.00 0.00 H new ATOM 0 HB1 ALA A 66 5.651 0.732 -9.612 1.00 0.00 H new ATOM 0 HB2 ALA A 66 4.022 1.163 -10.185 1.00 0.00 H new ATOM 0 HB3 ALA A 66 4.983 2.344 -9.264 1.00 0.00 H new ATOM 949 N ALA A 67 5.519 -0.298 -6.383 1.00 0.00 N ATOM 950 CA ALA A 67 6.486 -0.347 -5.294 1.00 0.00 C ATOM 951 C ALA A 67 7.798 0.319 -5.694 1.00 0.00 C ATOM 952 O ALA A 67 8.226 0.259 -6.847 1.00 0.00 O ATOM 953 CB ALA A 67 6.731 -1.788 -4.871 1.00 0.00 C ATOM 0 H ALA A 67 5.149 -1.207 -6.659 1.00 0.00 H new ATOM 0 HA ALA A 67 6.073 0.203 -4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 67 7.455 -1.810 -4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 67 5.794 -2.233 -4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 67 7.119 -2.355 -5.717 1.00 0.00 H new