USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (3 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -71:sc= 0.157 USER MOD Single : A 15 SER OG : rot -68:sc= -0.842! USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 81:sc= 0.935 USER MOD Single : A 35 THR OG1 : rot -36:sc= 0.991 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 18.258 2.419 -10.711 1.00 0.00 C HETATM 2 O ACE A 1 17.318 3.142 -10.445 1.00 0.00 O HETATM 3 CH3 ACE A 1 18.707 2.200 -12.157 1.00 0.00 C HETATM 0 H1 ACE A 1 19.740 2.529 -12.271 1.00 0.00 H new HETATM 0 H2 ACE A 1 18.634 1.141 -12.404 1.00 0.00 H new HETATM 0 H3 ACE A 1 18.067 2.774 -12.828 1.00 0.00 H new ATOM 7 N ARG A 2 18.925 1.803 -9.774 1.00 0.00 N ATOM 8 CA ARG A 2 18.539 1.976 -8.344 1.00 0.00 C ATOM 9 C ARG A 2 19.302 3.163 -7.752 1.00 0.00 C ATOM 10 O ARG A 2 19.964 3.897 -8.458 1.00 0.00 O ATOM 11 CB ARG A 2 18.876 0.699 -7.562 1.00 0.00 C ATOM 12 CG ARG A 2 20.396 0.559 -7.398 1.00 0.00 C ATOM 13 CD ARG A 2 20.957 -0.318 -8.517 1.00 0.00 C ATOM 14 NE ARG A 2 22.196 0.307 -9.061 1.00 0.00 N ATOM 15 CZ ARG A 2 22.321 0.495 -10.346 1.00 0.00 C ATOM 16 NH1 ARG A 2 22.450 -0.528 -11.144 1.00 0.00 N ATOM 17 NH2 ARG A 2 22.311 1.706 -10.832 1.00 0.00 N ATOM 0 H ARG A 2 19.721 1.187 -9.937 1.00 0.00 H new ATOM 0 HA ARG A 2 17.468 2.165 -8.275 1.00 0.00 H new ATOM 0 HB2 ARG A 2 18.399 0.728 -6.582 1.00 0.00 H new ATOM 0 HB3 ARG A 2 18.478 -0.171 -8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 2 20.866 1.542 -7.423 1.00 0.00 H new ATOM 0 HG3 ARG A 2 20.628 0.120 -6.428 1.00 0.00 H new ATOM 0 HD2 ARG A 2 21.176 -1.316 -8.137 1.00 0.00 H new ATOM 0 HD3 ARG A 2 20.217 -0.434 -9.309 1.00 0.00 H new ATOM 0 HE ARG A 2 22.946 0.588 -8.429 1.00 0.00 H new ATOM 0 HH11 ARG A 2 22.453 -1.474 -10.764 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.548 -0.382 -12.149 1.00 0.00 H new ATOM 0 HH21 ARG A 2 22.205 2.505 -10.207 1.00 0.00 H new ATOM 0 HH22 ARG A 2 22.409 1.853 -11.837 1.00 0.00 H new ATOM 31 N TYR A 3 19.225 3.352 -6.461 1.00 0.00 N ATOM 32 CA TYR A 3 19.959 4.490 -5.837 1.00 0.00 C ATOM 33 C TYR A 3 19.517 4.671 -4.381 1.00 0.00 C ATOM 34 O TYR A 3 20.339 4.768 -3.492 1.00 0.00 O ATOM 35 CB TYR A 3 19.673 5.776 -6.618 1.00 0.00 C ATOM 36 CG TYR A 3 20.981 6.416 -7.018 1.00 0.00 C ATOM 37 CD1 TYR A 3 21.892 6.813 -6.033 1.00 0.00 C ATOM 38 CD2 TYR A 3 21.285 6.606 -8.371 1.00 0.00 C ATOM 39 CE1 TYR A 3 23.108 7.401 -6.399 1.00 0.00 C ATOM 40 CE2 TYR A 3 22.502 7.196 -8.738 1.00 0.00 C ATOM 41 CZ TYR A 3 23.412 7.592 -7.752 1.00 0.00 C ATOM 42 OH TYR A 3 24.611 8.171 -8.113 1.00 0.00 O ATOM 0 H TYR A 3 18.689 2.771 -5.816 1.00 0.00 H new ATOM 0 HA TYR A 3 21.027 4.275 -5.861 1.00 0.00 H new ATOM 0 HB2 TYR A 3 19.078 5.553 -7.504 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.089 6.465 -6.007 1.00 0.00 H new ATOM 0 HD1 TYR A 3 21.657 6.666 -4.989 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.582 6.298 -9.131 1.00 0.00 H new ATOM 0 HE1 TYR A 3 23.811 7.707 -5.638 1.00 0.00 H new ATOM 0 HE2 TYR A 3 22.737 7.345 -9.781 1.00 0.00 H new ATOM 0 HH TYR A 3 24.665 8.229 -9.090 1.00 0.00 H new ATOM 52 N PRO A 4 18.227 4.726 -4.188 1.00 0.00 N ATOM 53 CA PRO A 4 17.539 4.915 -2.867 1.00 0.00 C ATOM 54 C PRO A 4 17.355 3.576 -2.139 1.00 0.00 C ATOM 55 O PRO A 4 17.330 3.523 -0.925 1.00 0.00 O ATOM 56 CB PRO A 4 16.189 5.532 -3.202 1.00 0.00 C ATOM 57 CG PRO A 4 15.876 5.142 -4.633 1.00 0.00 C ATOM 58 CD PRO A 4 17.170 4.613 -5.251 1.00 0.00 C ATOM 0 HA PRO A 4 18.124 5.547 -2.199 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.418 5.167 -2.524 1.00 0.00 H new ATOM 0 HB3 PRO A 4 16.221 6.616 -3.094 1.00 0.00 H new ATOM 0 HG2 PRO A 4 15.096 4.381 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO A 4 15.505 6.000 -5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 4 17.052 3.578 -5.572 1.00 0.00 H new ATOM 0 HD3 PRO A 4 17.444 5.192 -6.133 1.00 0.00 H new ATOM 66 N TYR A 5 17.222 2.496 -2.861 1.00 0.00 N ATOM 67 CA TYR A 5 17.036 1.173 -2.191 1.00 0.00 C ATOM 68 C TYR A 5 18.365 0.706 -1.591 1.00 0.00 C ATOM 69 O TYR A 5 18.415 -0.227 -0.815 1.00 0.00 O ATOM 70 CB TYR A 5 16.557 0.145 -3.217 1.00 0.00 C ATOM 71 CG TYR A 5 15.715 -0.904 -2.530 1.00 0.00 C ATOM 72 CD1 TYR A 5 14.385 -0.623 -2.191 1.00 0.00 C ATOM 73 CD2 TYR A 5 16.262 -2.159 -2.232 1.00 0.00 C ATOM 74 CE1 TYR A 5 13.603 -1.595 -1.555 1.00 0.00 C ATOM 75 CE2 TYR A 5 15.480 -3.131 -1.596 1.00 0.00 C ATOM 76 CZ TYR A 5 14.151 -2.849 -1.258 1.00 0.00 C ATOM 77 OH TYR A 5 13.380 -3.808 -0.631 1.00 0.00 O ATOM 0 H TYR A 5 17.234 2.470 -3.881 1.00 0.00 H new ATOM 0 HA TYR A 5 16.295 1.273 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.976 0.638 -3.997 1.00 0.00 H new ATOM 0 HB3 TYR A 5 17.412 -0.323 -3.704 1.00 0.00 H new ATOM 0 HD1 TYR A 5 13.963 0.344 -2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 5 17.287 -2.377 -2.493 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.578 -1.378 -1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 5 15.902 -4.098 -1.366 1.00 0.00 H new ATOM 0 HH TYR A 5 13.912 -4.621 -0.499 1.00 0.00 H new ATOM 87 N TYR A 6 19.442 1.343 -1.954 1.00 0.00 N ATOM 88 CA TYR A 6 20.771 0.933 -1.417 1.00 0.00 C ATOM 89 C TYR A 6 20.861 1.254 0.079 1.00 0.00 C ATOM 90 O TYR A 6 21.230 0.419 0.880 1.00 0.00 O ATOM 91 CB TYR A 6 21.870 1.690 -2.164 1.00 0.00 C ATOM 92 CG TYR A 6 23.055 0.781 -2.381 1.00 0.00 C ATOM 93 CD1 TYR A 6 22.958 -0.300 -3.266 1.00 0.00 C ATOM 94 CD2 TYR A 6 24.253 1.020 -1.697 1.00 0.00 C ATOM 95 CE1 TYR A 6 24.059 -1.140 -3.468 1.00 0.00 C ATOM 96 CE2 TYR A 6 25.354 0.179 -1.898 1.00 0.00 C ATOM 97 CZ TYR A 6 25.258 -0.901 -2.784 1.00 0.00 C ATOM 98 OH TYR A 6 26.344 -1.730 -2.981 1.00 0.00 O ATOM 0 H TYR A 6 19.461 2.132 -2.601 1.00 0.00 H new ATOM 0 HA TYR A 6 20.896 -0.141 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 6 21.493 2.047 -3.122 1.00 0.00 H new ATOM 0 HB3 TYR A 6 22.172 2.568 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 6 22.034 -0.485 -3.793 1.00 0.00 H new ATOM 0 HD2 TYR A 6 24.328 1.853 -1.014 1.00 0.00 H new ATOM 0 HE1 TYR A 6 23.984 -1.973 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 6 26.278 0.363 -1.370 1.00 0.00 H new ATOM 0 HH TYR A 6 27.094 -1.422 -2.431 1.00 0.00 H new ATOM 108 N LEU A 7 20.538 2.459 0.460 1.00 0.00 N ATOM 109 CA LEU A 7 20.618 2.833 1.902 1.00 0.00 C ATOM 110 C LEU A 7 19.577 2.048 2.703 1.00 0.00 C ATOM 111 O LEU A 7 19.842 1.582 3.793 1.00 0.00 O ATOM 112 CB LEU A 7 20.356 4.332 2.052 1.00 0.00 C ATOM 113 CG LEU A 7 21.516 4.979 2.812 1.00 0.00 C ATOM 114 CD1 LEU A 7 21.861 6.325 2.172 1.00 0.00 C ATOM 115 CD2 LEU A 7 21.108 5.199 4.270 1.00 0.00 C ATOM 0 H LEU A 7 20.222 3.201 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 7 21.612 2.595 2.281 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.248 4.793 1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.420 4.497 2.586 1.00 0.00 H new ATOM 0 HG LEU A 7 22.387 4.324 2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.687 6.785 2.714 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.151 6.170 1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.991 6.981 2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.933 5.660 4.813 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.237 5.853 4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.863 4.241 4.728 1.00 0.00 H new ATOM 127 N SER A 8 18.393 1.901 2.176 1.00 0.00 N ATOM 128 CA SER A 8 17.339 1.147 2.915 1.00 0.00 C ATOM 129 C SER A 8 17.889 -0.215 3.347 1.00 0.00 C ATOM 130 O SER A 8 17.506 -0.755 4.366 1.00 0.00 O ATOM 131 CB SER A 8 16.128 0.937 2.005 1.00 0.00 C ATOM 132 OG SER A 8 14.938 1.098 2.766 1.00 0.00 O ATOM 0 H SER A 8 18.109 2.269 1.268 1.00 0.00 H new ATOM 0 HA SER A 8 17.041 1.715 3.796 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.148 1.652 1.183 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.159 -0.059 1.562 1.00 0.00 H new ATOM 0 HG SER A 8 14.159 0.966 2.187 1.00 0.00 H new ATOM 138 N ASP A 9 18.780 -0.777 2.577 1.00 0.00 N ATOM 139 CA ASP A 9 19.350 -2.106 2.939 1.00 0.00 C ATOM 140 C ASP A 9 20.376 -1.939 4.061 1.00 0.00 C ATOM 141 O ASP A 9 20.542 -2.803 4.896 1.00 0.00 O ATOM 142 CB ASP A 9 20.035 -2.712 1.714 1.00 0.00 C ATOM 143 CG ASP A 9 19.012 -3.503 0.895 1.00 0.00 C ATOM 144 OD1 ASP A 9 17.866 -3.086 0.854 1.00 0.00 O ATOM 145 OD2 ASP A 9 19.391 -4.512 0.324 1.00 0.00 O ATOM 0 H ASP A 9 19.138 -0.373 1.712 1.00 0.00 H new ATOM 0 HA ASP A 9 18.549 -2.763 3.277 1.00 0.00 H new ATOM 0 HB2 ASP A 9 20.474 -1.924 1.103 1.00 0.00 H new ATOM 0 HB3 ASP A 9 20.850 -3.365 2.026 1.00 0.00 H new ATOM 150 N ILE A 10 21.074 -0.840 4.081 1.00 0.00 N ATOM 151 CA ILE A 10 22.097 -0.625 5.144 1.00 0.00 C ATOM 152 C ILE A 10 21.437 -0.661 6.528 1.00 0.00 C ATOM 153 O ILE A 10 22.101 -0.812 7.534 1.00 0.00 O ATOM 154 CB ILE A 10 22.767 0.736 4.935 1.00 0.00 C ATOM 155 CG1 ILE A 10 23.685 0.667 3.713 1.00 0.00 C ATOM 156 CG2 ILE A 10 23.593 1.098 6.170 1.00 0.00 C ATOM 157 CD1 ILE A 10 24.865 -0.260 4.014 1.00 0.00 C ATOM 0 H ILE A 10 20.982 -0.080 3.407 1.00 0.00 H new ATOM 0 HA ILE A 10 22.843 -1.417 5.086 1.00 0.00 H new ATOM 0 HB ILE A 10 22.001 1.496 4.777 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.131 0.300 2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 10 24.047 1.664 3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 10 24.069 2.067 6.018 1.00 0.00 H new ATOM 0 HG22 ILE A 10 22.941 1.146 7.042 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.359 0.339 6.331 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.520 -0.310 3.144 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.423 0.127 4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 10 24.494 -1.258 4.246 1.00 0.00 H new ATOM 169 N THR A 11 20.140 -0.514 6.591 1.00 0.00 N ATOM 170 CA THR A 11 19.454 -0.530 7.915 1.00 0.00 C ATOM 171 C THR A 11 19.031 -1.958 8.285 1.00 0.00 C ATOM 172 O THR A 11 19.418 -2.481 9.312 1.00 0.00 O ATOM 173 CB THR A 11 18.215 0.372 7.862 1.00 0.00 C ATOM 174 OG1 THR A 11 17.160 -0.304 7.191 1.00 0.00 O ATOM 175 CG2 THR A 11 18.551 1.663 7.116 1.00 0.00 C ATOM 0 H THR A 11 19.528 -0.384 5.785 1.00 0.00 H new ATOM 0 HA THR A 11 20.147 -0.162 8.672 1.00 0.00 H new ATOM 0 HB THR A 11 17.902 0.613 8.878 1.00 0.00 H new ATOM 0 HG1 THR A 11 17.370 -0.372 6.236 1.00 0.00 H new ATOM 0 HG21 THR A 11 17.669 2.302 7.080 1.00 0.00 H new ATOM 0 HG22 THR A 11 19.356 2.184 7.635 1.00 0.00 H new ATOM 0 HG23 THR A 11 18.868 1.425 6.101 1.00 0.00 H new ATOM 183 N ASP A 12 18.227 -2.585 7.469 1.00 0.00 N ATOM 184 CA ASP A 12 17.764 -3.969 7.785 1.00 0.00 C ATOM 185 C ASP A 12 18.960 -4.916 7.901 1.00 0.00 C ATOM 186 O ASP A 12 19.031 -5.736 8.796 1.00 0.00 O ATOM 187 CB ASP A 12 16.836 -4.454 6.670 1.00 0.00 C ATOM 188 CG ASP A 12 15.677 -5.245 7.276 1.00 0.00 C ATOM 189 OD1 ASP A 12 15.935 -6.074 8.132 1.00 0.00 O ATOM 190 OD2 ASP A 12 14.549 -5.007 6.875 1.00 0.00 O ATOM 0 H ASP A 12 17.870 -2.198 6.595 1.00 0.00 H new ATOM 0 HA ASP A 12 17.231 -3.959 8.736 1.00 0.00 H new ATOM 0 HB2 ASP A 12 16.453 -3.604 6.106 1.00 0.00 H new ATOM 0 HB3 ASP A 12 17.389 -5.079 5.969 1.00 0.00 H new ATOM 195 N ALA A 13 19.900 -4.809 7.005 1.00 0.00 N ATOM 196 CA ALA A 13 21.091 -5.697 7.058 1.00 0.00 C ATOM 197 C ALA A 13 22.255 -4.918 7.663 1.00 0.00 C ATOM 198 O ALA A 13 23.370 -4.974 7.185 1.00 0.00 O ATOM 199 CB ALA A 13 21.457 -6.161 5.645 1.00 0.00 C ATOM 0 H ALA A 13 19.893 -4.141 6.235 1.00 0.00 H new ATOM 0 HA ALA A 13 20.873 -6.573 7.669 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.331 -6.811 5.690 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.619 -6.708 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.682 -5.294 5.024 1.00 0.00 H new ATOM 205 N PHE A 14 21.983 -4.190 8.712 1.00 0.00 N ATOM 206 CA PHE A 14 23.042 -3.384 9.389 1.00 0.00 C ATOM 207 C PHE A 14 24.376 -4.128 9.327 1.00 0.00 C ATOM 208 O PHE A 14 25.420 -3.531 9.164 1.00 0.00 O ATOM 209 CB PHE A 14 22.644 -3.171 10.854 1.00 0.00 C ATOM 210 CG PHE A 14 23.455 -2.048 11.470 1.00 0.00 C ATOM 211 CD1 PHE A 14 24.435 -1.379 10.722 1.00 0.00 C ATOM 212 CD2 PHE A 14 23.221 -1.677 12.800 1.00 0.00 C ATOM 213 CE1 PHE A 14 25.176 -0.343 11.305 1.00 0.00 C ATOM 214 CE2 PHE A 14 23.962 -0.642 13.381 1.00 0.00 C ATOM 215 CZ PHE A 14 24.939 0.025 12.635 1.00 0.00 C ATOM 0 H PHE A 14 21.058 -4.118 9.136 1.00 0.00 H new ATOM 0 HA PHE A 14 23.146 -2.421 8.888 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.581 -2.936 10.917 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.801 -4.091 11.417 1.00 0.00 H new ATOM 0 HD1 PHE A 14 24.618 -1.663 9.696 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.467 -2.191 13.378 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.930 0.172 10.729 1.00 0.00 H new ATOM 0 HE2 PHE A 14 23.779 -0.358 14.407 1.00 0.00 H new ATOM 0 HZ PHE A 14 25.510 0.824 13.085 1.00 0.00 H new ATOM 225 N SER A 15 24.332 -5.431 9.433 1.00 0.00 N ATOM 226 CA SER A 15 25.579 -6.252 9.365 1.00 0.00 C ATOM 227 C SER A 15 26.750 -5.500 10.004 1.00 0.00 C ATOM 228 O SER A 15 27.406 -4.716 9.351 1.00 0.00 O ATOM 229 CB SER A 15 25.897 -6.542 7.901 1.00 0.00 C ATOM 230 OG SER A 15 27.307 -6.534 7.713 1.00 0.00 O ATOM 0 H SER A 15 23.475 -5.968 9.565 1.00 0.00 H new ATOM 0 HA SER A 15 25.427 -7.184 9.909 1.00 0.00 H new ATOM 0 HB2 SER A 15 25.486 -7.510 7.613 1.00 0.00 H new ATOM 0 HB3 SER A 15 25.429 -5.794 7.261 1.00 0.00 H new ATOM 0 HG SER A 15 27.647 -5.622 7.828 1.00 0.00 H new ATOM 236 N PRO A 16 26.977 -5.770 11.263 1.00 0.00 N ATOM 237 CA PRO A 16 28.058 -5.176 12.113 1.00 0.00 C ATOM 238 C PRO A 16 29.323 -6.030 12.012 1.00 0.00 C ATOM 239 O PRO A 16 30.337 -5.598 11.499 1.00 0.00 O ATOM 240 CB PRO A 16 27.506 -5.201 13.532 1.00 0.00 C ATOM 241 CG PRO A 16 26.460 -6.300 13.570 1.00 0.00 C ATOM 242 CD PRO A 16 26.207 -6.731 12.123 1.00 0.00 C ATOM 0 HA PRO A 16 28.325 -4.166 11.803 1.00 0.00 H new ATOM 0 HB2 PRO A 16 28.300 -5.396 14.253 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.067 -4.238 13.794 1.00 0.00 H new ATOM 0 HG2 PRO A 16 26.808 -7.143 14.168 1.00 0.00 H new ATOM 0 HG3 PRO A 16 25.540 -5.940 14.031 1.00 0.00 H new ATOM 0 HD2 PRO A 16 26.540 -7.756 11.957 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.143 -6.699 11.887 1.00 0.00 H new ATOM 250 N GLN A 17 29.266 -7.244 12.486 1.00 0.00 N ATOM 251 CA GLN A 17 30.462 -8.128 12.402 1.00 0.00 C ATOM 252 C GLN A 17 30.901 -8.212 10.941 1.00 0.00 C ATOM 253 O GLN A 17 32.049 -7.988 10.603 1.00 0.00 O ATOM 254 CB GLN A 17 30.099 -9.525 12.911 1.00 0.00 C ATOM 255 CG GLN A 17 31.163 -10.009 13.898 1.00 0.00 C ATOM 256 CD GLN A 17 30.782 -11.395 14.418 1.00 0.00 C ATOM 257 OE1 GLN A 17 29.616 -11.730 14.492 1.00 0.00 O ATOM 258 NE2 GLN A 17 31.722 -12.221 14.784 1.00 0.00 N ATOM 0 H GLN A 17 28.446 -7.661 12.926 1.00 0.00 H new ATOM 0 HA GLN A 17 31.271 -7.726 13.012 1.00 0.00 H new ATOM 0 HB2 GLN A 17 29.123 -9.503 13.396 1.00 0.00 H new ATOM 0 HB3 GLN A 17 30.024 -10.219 12.074 1.00 0.00 H new ATOM 0 HG2 GLN A 17 32.137 -10.047 13.410 1.00 0.00 H new ATOM 0 HG3 GLN A 17 31.250 -9.308 14.728 1.00 0.00 H new ATOM 0 HE21 GLN A 17 32.701 -11.940 14.722 1.00 0.00 H new ATOM 0 HE22 GLN A 17 31.479 -13.148 15.132 1.00 0.00 H new ATOM 267 N VAL A 18 29.982 -8.521 10.073 1.00 0.00 N ATOM 268 CA VAL A 18 30.309 -8.613 8.624 1.00 0.00 C ATOM 269 C VAL A 18 30.779 -7.251 8.126 1.00 0.00 C ATOM 270 O VAL A 18 31.476 -7.152 7.146 1.00 0.00 O ATOM 271 CB VAL A 18 29.060 -9.025 7.859 1.00 0.00 C ATOM 272 CG1 VAL A 18 29.326 -8.929 6.356 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.691 -10.464 8.225 1.00 0.00 C ATOM 0 H VAL A 18 29.009 -8.716 10.307 1.00 0.00 H new ATOM 0 HA VAL A 18 31.097 -9.350 8.469 1.00 0.00 H new ATOM 0 HB VAL A 18 28.236 -8.362 8.122 1.00 0.00 H new ATOM 0 HG11 VAL A 18 28.431 -9.224 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 18 29.587 -7.903 6.098 1.00 0.00 H new ATOM 0 HG13 VAL A 18 30.150 -9.591 6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.796 -10.761 7.678 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.514 -11.129 7.962 1.00 0.00 H new ATOM 0 HG23 VAL A 18 28.499 -10.529 9.296 1.00 0.00 H new ATOM 283 N LEU A 19 30.402 -6.198 8.794 1.00 0.00 N ATOM 284 CA LEU A 19 30.843 -4.842 8.354 1.00 0.00 C ATOM 285 C LEU A 19 32.369 -4.814 8.310 1.00 0.00 C ATOM 286 O LEU A 19 32.970 -4.554 7.285 1.00 0.00 O ATOM 287 CB LEU A 19 30.351 -3.791 9.354 1.00 0.00 C ATOM 288 CG LEU A 19 30.510 -2.394 8.752 1.00 0.00 C ATOM 289 CD1 LEU A 19 29.208 -1.982 8.064 1.00 0.00 C ATOM 290 CD2 LEU A 19 30.834 -1.393 9.864 1.00 0.00 C ATOM 0 H LEU A 19 29.809 -6.215 9.624 1.00 0.00 H new ATOM 0 HA LEU A 19 30.432 -4.623 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.306 -3.973 9.604 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.918 -3.864 10.282 1.00 0.00 H new ATOM 0 HG LEU A 19 31.320 -2.405 8.022 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.322 -0.986 7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.974 -2.693 7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.398 -1.972 8.794 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.947 -0.397 9.435 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.024 -1.384 10.593 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.762 -1.684 10.356 1.00 0.00 H new ATOM 302 N ALA A 20 32.999 -5.092 9.418 1.00 0.00 N ATOM 303 CA ALA A 20 34.486 -5.096 9.452 1.00 0.00 C ATOM 304 C ALA A 20 35.005 -5.977 8.321 1.00 0.00 C ATOM 305 O ALA A 20 35.809 -5.564 7.513 1.00 0.00 O ATOM 306 CB ALA A 20 34.956 -5.675 10.786 1.00 0.00 C ATOM 0 H ALA A 20 32.545 -5.317 10.303 1.00 0.00 H new ATOM 0 HA ALA A 20 34.861 -4.079 9.337 1.00 0.00 H new ATOM 0 HB1 ALA A 20 36.046 -5.680 10.817 1.00 0.00 H new ATOM 0 HB2 ALA A 20 34.573 -5.064 11.603 1.00 0.00 H new ATOM 0 HB3 ALA A 20 34.585 -6.695 10.891 1.00 0.00 H new ATOM 312 N ALA A 21 34.541 -7.190 8.265 1.00 0.00 N ATOM 313 CA ALA A 21 34.986 -8.125 7.195 1.00 0.00 C ATOM 314 C ALA A 21 34.989 -7.402 5.848 1.00 0.00 C ATOM 315 O ALA A 21 35.961 -7.405 5.116 1.00 0.00 O ATOM 316 CB ALA A 21 34.001 -9.293 7.129 1.00 0.00 C ATOM 0 H ALA A 21 33.865 -7.580 8.921 1.00 0.00 H new ATOM 0 HA ALA A 21 35.991 -8.485 7.415 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.313 -9.988 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.983 -9.809 8.089 1.00 0.00 H new ATOM 0 HB3 ALA A 21 33.004 -8.916 6.901 1.00 0.00 H new ATOM 322 N VAL A 22 33.889 -6.797 5.525 1.00 0.00 N ATOM 323 CA VAL A 22 33.758 -6.069 4.231 1.00 0.00 C ATOM 324 C VAL A 22 34.944 -5.122 4.034 1.00 0.00 C ATOM 325 O VAL A 22 35.572 -5.110 2.994 1.00 0.00 O ATOM 326 CB VAL A 22 32.455 -5.263 4.241 1.00 0.00 C ATOM 327 CG1 VAL A 22 32.444 -4.284 3.066 1.00 0.00 C ATOM 328 CG2 VAL A 22 31.265 -6.218 4.116 1.00 0.00 C ATOM 0 H VAL A 22 33.055 -6.773 6.112 1.00 0.00 H new ATOM 0 HA VAL A 22 33.744 -6.789 3.413 1.00 0.00 H new ATOM 0 HB VAL A 22 32.383 -4.707 5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.516 -3.713 3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.290 -3.603 3.152 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.518 -4.838 2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.337 -5.646 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.341 -6.774 3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.268 -6.915 4.954 1.00 0.00 H new ATOM 338 N ILE A 23 35.250 -4.320 5.016 1.00 0.00 N ATOM 339 CA ILE A 23 36.389 -3.369 4.871 1.00 0.00 C ATOM 340 C ILE A 23 37.703 -4.143 4.789 1.00 0.00 C ATOM 341 O ILE A 23 38.664 -3.685 4.207 1.00 0.00 O ATOM 342 CB ILE A 23 36.428 -2.429 6.076 1.00 0.00 C ATOM 343 CG1 ILE A 23 35.050 -1.790 6.272 1.00 0.00 C ATOM 344 CG2 ILE A 23 37.468 -1.334 5.835 1.00 0.00 C ATOM 345 CD1 ILE A 23 34.647 -1.886 7.745 1.00 0.00 C ATOM 0 H ILE A 23 34.762 -4.281 5.911 1.00 0.00 H new ATOM 0 HA ILE A 23 36.255 -2.788 3.959 1.00 0.00 H new ATOM 0 HB ILE A 23 36.696 -2.995 6.968 1.00 0.00 H new ATOM 0 HG12 ILE A 23 35.073 -0.747 5.958 1.00 0.00 H new ATOM 0 HG13 ILE A 23 34.312 -2.294 5.648 1.00 0.00 H new ATOM 0 HG21 ILE A 23 37.496 -0.664 6.694 1.00 0.00 H new ATOM 0 HG22 ILE A 23 38.449 -1.788 5.697 1.00 0.00 H new ATOM 0 HG23 ILE A 23 37.201 -0.769 4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 23 33.666 -1.431 7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 23 34.607 -2.934 8.044 1.00 0.00 H new ATOM 0 HD13 ILE A 23 35.380 -1.362 8.358 1.00 0.00 H new ATOM 357 N PHE A 24 37.757 -5.311 5.360 1.00 0.00 N ATOM 358 CA PHE A 24 39.014 -6.106 5.299 1.00 0.00 C ATOM 359 C PHE A 24 39.422 -6.266 3.839 1.00 0.00 C ATOM 360 O PHE A 24 40.578 -6.149 3.491 1.00 0.00 O ATOM 361 CB PHE A 24 38.774 -7.485 5.913 1.00 0.00 C ATOM 362 CG PHE A 24 40.072 -8.038 6.452 1.00 0.00 C ATOM 363 CD1 PHE A 24 40.625 -7.513 7.626 1.00 0.00 C ATOM 364 CD2 PHE A 24 40.718 -9.080 5.778 1.00 0.00 C ATOM 365 CE1 PHE A 24 41.826 -8.031 8.125 1.00 0.00 C ATOM 366 CE2 PHE A 24 41.919 -9.598 6.277 1.00 0.00 C ATOM 367 CZ PHE A 24 42.473 -9.074 7.451 1.00 0.00 C ATOM 0 H PHE A 24 36.988 -5.750 5.866 1.00 0.00 H new ATOM 0 HA PHE A 24 39.803 -5.597 5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 24 38.038 -7.413 6.714 1.00 0.00 H new ATOM 0 HB3 PHE A 24 38.364 -8.161 5.163 1.00 0.00 H new ATOM 0 HD1 PHE A 24 40.126 -6.709 8.146 1.00 0.00 H new ATOM 0 HD2 PHE A 24 40.290 -9.485 4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 24 42.254 -7.626 9.030 1.00 0.00 H new ATOM 0 HE2 PHE A 24 42.418 -10.402 5.756 1.00 0.00 H new ATOM 0 HZ PHE A 24 43.399 -9.474 7.837 1.00 0.00 H new ATOM 377 N ILE A 25 38.476 -6.527 2.981 1.00 0.00 N ATOM 378 CA ILE A 25 38.810 -6.683 1.539 1.00 0.00 C ATOM 379 C ILE A 25 39.089 -5.303 0.937 1.00 0.00 C ATOM 380 O ILE A 25 40.046 -5.120 0.212 1.00 0.00 O ATOM 381 CB ILE A 25 37.640 -7.338 0.805 1.00 0.00 C ATOM 382 CG1 ILE A 25 37.313 -8.679 1.466 1.00 0.00 C ATOM 383 CG2 ILE A 25 38.025 -7.570 -0.657 1.00 0.00 C ATOM 384 CD1 ILE A 25 35.929 -8.604 2.115 1.00 0.00 C ATOM 0 H ILE A 25 37.490 -6.639 3.215 1.00 0.00 H new ATOM 0 HA ILE A 25 39.693 -7.314 1.435 1.00 0.00 H new ATOM 0 HB ILE A 25 36.767 -6.687 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 25 37.336 -9.477 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.066 -8.920 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.192 -8.037 -1.183 1.00 0.00 H new ATOM 0 HG22 ILE A 25 38.261 -6.615 -1.127 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.896 -8.223 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 25 35.696 -9.559 2.586 1.00 0.00 H new ATOM 0 HD12 ILE A 25 35.923 -7.817 2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 25 35.181 -8.383 1.353 1.00 0.00 H new ATOM 396 N TYR A 26 38.279 -4.320 1.243 1.00 0.00 N ATOM 397 CA TYR A 26 38.541 -2.961 0.691 1.00 0.00 C ATOM 398 C TYR A 26 39.938 -2.529 1.132 1.00 0.00 C ATOM 399 O TYR A 26 40.546 -1.645 0.561 1.00 0.00 O ATOM 400 CB TYR A 26 37.502 -1.972 1.229 1.00 0.00 C ATOM 401 CG TYR A 26 36.983 -1.125 0.092 1.00 0.00 C ATOM 402 CD1 TYR A 26 36.440 -1.738 -1.043 1.00 0.00 C ATOM 403 CD2 TYR A 26 37.048 0.271 0.171 1.00 0.00 C ATOM 404 CE1 TYR A 26 35.961 -0.955 -2.099 1.00 0.00 C ATOM 405 CE2 TYR A 26 36.570 1.055 -0.886 1.00 0.00 C ATOM 406 CZ TYR A 26 36.026 0.441 -2.021 1.00 0.00 C ATOM 407 OH TYR A 26 35.557 1.213 -3.064 1.00 0.00 O ATOM 0 H TYR A 26 37.458 -4.400 1.844 1.00 0.00 H new ATOM 0 HA TYR A 26 38.476 -2.979 -0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.680 -2.511 1.701 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.949 -1.338 1.995 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.391 -2.815 -1.104 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.467 0.743 1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 26 35.541 -1.428 -2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 26 36.621 2.132 -0.826 1.00 0.00 H new ATOM 0 HH TYR A 26 35.676 2.162 -2.848 1.00 0.00 H new ATOM 417 N PHE A 27 40.446 -3.165 2.151 1.00 0.00 N ATOM 418 CA PHE A 27 41.799 -2.836 2.659 1.00 0.00 C ATOM 419 C PHE A 27 42.819 -3.719 1.945 1.00 0.00 C ATOM 420 O PHE A 27 43.936 -3.322 1.674 1.00 0.00 O ATOM 421 CB PHE A 27 41.839 -3.134 4.158 1.00 0.00 C ATOM 422 CG PHE A 27 42.687 -2.103 4.865 1.00 0.00 C ATOM 423 CD1 PHE A 27 43.658 -1.385 4.157 1.00 0.00 C ATOM 424 CD2 PHE A 27 42.501 -1.868 6.233 1.00 0.00 C ATOM 425 CE1 PHE A 27 44.443 -0.431 4.817 1.00 0.00 C ATOM 426 CE2 PHE A 27 43.286 -0.915 6.892 1.00 0.00 C ATOM 427 CZ PHE A 27 44.257 -0.196 6.184 1.00 0.00 C ATOM 0 H PHE A 27 39.969 -3.910 2.659 1.00 0.00 H new ATOM 0 HA PHE A 27 42.029 -1.786 2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 27 40.828 -3.128 4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 27 42.245 -4.131 4.329 1.00 0.00 H new ATOM 0 HD1 PHE A 27 43.802 -1.567 3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 27 41.752 -2.422 6.779 1.00 0.00 H new ATOM 0 HE1 PHE A 27 45.192 0.123 4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 27 43.143 -0.734 7.947 1.00 0.00 H new ATOM 0 HZ PHE A 27 44.862 0.540 6.693 1.00 0.00 H new ATOM 437 N ALA A 28 42.431 -4.926 1.655 1.00 0.00 N ATOM 438 CA ALA A 28 43.347 -5.879 0.973 1.00 0.00 C ATOM 439 C ALA A 28 43.465 -5.534 -0.516 1.00 0.00 C ATOM 440 O ALA A 28 44.507 -5.128 -0.991 1.00 0.00 O ATOM 441 CB ALA A 28 42.778 -7.292 1.120 1.00 0.00 C ATOM 0 H ALA A 28 41.505 -5.299 1.864 1.00 0.00 H new ATOM 0 HA ALA A 28 44.337 -5.816 1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 28 43.439 -8.004 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.700 -7.545 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 28 41.790 -7.336 0.663 1.00 0.00 H new ATOM 447 N ALA A 29 42.405 -5.711 -1.255 1.00 0.00 N ATOM 448 CA ALA A 29 42.439 -5.419 -2.717 1.00 0.00 C ATOM 449 C ALA A 29 42.827 -3.962 -2.966 1.00 0.00 C ATOM 450 O ALA A 29 43.765 -3.671 -3.680 1.00 0.00 O ATOM 451 CB ALA A 29 41.051 -5.668 -3.306 1.00 0.00 C ATOM 0 H ALA A 29 41.508 -6.049 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 29 43.178 -6.068 -3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 29 41.066 -5.457 -4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.769 -6.709 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.326 -5.016 -2.818 1.00 0.00 H new ATOM 457 N LEU A 30 42.096 -3.045 -2.401 1.00 0.00 N ATOM 458 CA LEU A 30 42.403 -1.603 -2.624 1.00 0.00 C ATOM 459 C LEU A 30 43.474 -1.123 -1.640 1.00 0.00 C ATOM 460 O LEU A 30 43.551 0.047 -1.321 1.00 0.00 O ATOM 461 CB LEU A 30 41.129 -0.780 -2.430 1.00 0.00 C ATOM 462 CG LEU A 30 40.312 -0.798 -3.723 1.00 0.00 C ATOM 463 CD1 LEU A 30 40.045 -2.246 -4.139 1.00 0.00 C ATOM 464 CD2 LEU A 30 38.981 -0.080 -3.494 1.00 0.00 C ATOM 0 H LEU A 30 41.298 -3.230 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 30 42.778 -1.475 -3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 30 40.540 -1.189 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 30 41.382 0.245 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 30 40.869 -0.291 -4.511 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.463 -2.258 -5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 30 40.993 -2.758 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 30 39.489 -2.754 -3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.398 -0.092 -4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 30 38.425 -0.587 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.170 0.952 -3.198 1.00 0.00 H new ATOM 476 N SER A 31 44.299 -2.007 -1.157 1.00 0.00 N ATOM 477 CA SER A 31 45.357 -1.586 -0.196 1.00 0.00 C ATOM 478 C SER A 31 46.365 -0.667 -0.894 1.00 0.00 C ATOM 479 O SER A 31 46.699 0.386 -0.388 1.00 0.00 O ATOM 480 CB SER A 31 46.081 -2.823 0.339 1.00 0.00 C ATOM 481 OG SER A 31 46.391 -2.631 1.713 1.00 0.00 O ATOM 0 H SER A 31 44.288 -3.001 -1.385 1.00 0.00 H new ATOM 0 HA SER A 31 44.894 -1.046 0.630 1.00 0.00 H new ATOM 0 HB2 SER A 31 45.454 -3.706 0.216 1.00 0.00 H new ATOM 0 HB3 SER A 31 46.994 -2.998 -0.230 1.00 0.00 H new ATOM 0 HG SER A 31 45.600 -2.826 2.257 1.00 0.00 H new ATOM 487 N PRO A 32 46.828 -1.110 -2.029 1.00 0.00 N ATOM 488 CA PRO A 32 47.833 -0.431 -2.909 1.00 0.00 C ATOM 489 C PRO A 32 47.146 0.467 -3.944 1.00 0.00 C ATOM 490 O PRO A 32 47.794 1.181 -4.683 1.00 0.00 O ATOM 491 CB PRO A 32 48.570 -1.568 -3.603 1.00 0.00 C ATOM 492 CG PRO A 32 47.628 -2.761 -3.598 1.00 0.00 C ATOM 493 CD PRO A 32 46.449 -2.397 -2.694 1.00 0.00 C ATOM 0 HA PRO A 32 48.500 0.214 -2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 32 48.839 -1.291 -4.622 1.00 0.00 H new ATOM 0 HB3 PRO A 32 49.498 -1.804 -3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 32 47.285 -2.985 -4.608 1.00 0.00 H new ATOM 0 HG3 PRO A 32 48.136 -3.652 -3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 32 45.533 -2.283 -3.273 1.00 0.00 H new ATOM 0 HD3 PRO A 32 46.265 -3.179 -1.957 1.00 0.00 H new ATOM 501 N ALA A 33 45.845 0.439 -4.008 1.00 0.00 N ATOM 502 CA ALA A 33 45.134 1.292 -5.000 1.00 0.00 C ATOM 503 C ALA A 33 44.909 2.686 -4.412 1.00 0.00 C ATOM 504 O ALA A 33 44.812 3.665 -5.125 1.00 0.00 O ATOM 505 CB ALA A 33 43.785 0.659 -5.339 1.00 0.00 C ATOM 0 H ALA A 33 45.244 -0.136 -3.418 1.00 0.00 H new ATOM 0 HA ALA A 33 45.737 1.375 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 33 43.263 1.282 -6.065 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.944 -0.333 -5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 33 43.184 0.576 -4.433 1.00 0.00 H new ATOM 511 N ILE A 34 44.823 2.781 -3.115 1.00 0.00 N ATOM 512 CA ILE A 34 44.600 4.107 -2.474 1.00 0.00 C ATOM 513 C ILE A 34 45.834 4.993 -2.672 1.00 0.00 C ATOM 514 O ILE A 34 45.727 6.192 -2.835 1.00 0.00 O ATOM 515 CB ILE A 34 44.348 3.908 -0.980 1.00 0.00 C ATOM 516 CG1 ILE A 34 45.648 3.472 -0.299 1.00 0.00 C ATOM 517 CG2 ILE A 34 43.283 2.827 -0.783 1.00 0.00 C ATOM 518 CD1 ILE A 34 45.449 3.454 1.218 1.00 0.00 C ATOM 0 H ILE A 34 44.898 1.995 -2.469 1.00 0.00 H new ATOM 0 HA ILE A 34 43.736 4.590 -2.931 1.00 0.00 H new ATOM 0 HB ILE A 34 44.002 4.844 -0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 34 45.940 2.482 -0.650 1.00 0.00 H new ATOM 0 HG13 ILE A 34 46.456 4.155 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 34 43.102 2.684 0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 34 42.358 3.135 -1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 34 43.629 1.891 -1.221 1.00 0.00 H new ATOM 0 HD11 ILE A 34 46.375 3.144 1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 34 45.177 4.452 1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 34 44.654 2.753 1.472 1.00 0.00 H new ATOM 530 N THR A 35 47.003 4.415 -2.658 1.00 0.00 N ATOM 531 CA THR A 35 48.236 5.230 -2.842 1.00 0.00 C ATOM 532 C THR A 35 48.533 5.374 -4.336 1.00 0.00 C ATOM 533 O THR A 35 49.611 5.776 -4.729 1.00 0.00 O ATOM 534 CB THR A 35 49.412 4.538 -2.151 1.00 0.00 C ATOM 535 OG1 THR A 35 50.580 5.333 -2.297 1.00 0.00 O ATOM 536 CG2 THR A 35 49.643 3.169 -2.789 1.00 0.00 C ATOM 0 H THR A 35 47.158 3.415 -2.527 1.00 0.00 H new ATOM 0 HA THR A 35 48.089 6.217 -2.405 1.00 0.00 H new ATOM 0 HB THR A 35 49.189 4.411 -1.092 1.00 0.00 H new ATOM 0 HG1 THR A 35 50.573 5.767 -3.176 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.481 2.675 -2.297 1.00 0.00 H new ATOM 0 HG22 THR A 35 48.746 2.560 -2.677 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.867 3.294 -3.848 1.00 0.00 H new ATOM 544 N PHE A 36 47.585 5.048 -5.172 1.00 0.00 N ATOM 545 CA PHE A 36 47.812 5.165 -6.639 1.00 0.00 C ATOM 546 C PHE A 36 47.393 6.569 -7.101 1.00 0.00 C ATOM 547 O PHE A 36 47.659 6.970 -8.217 1.00 0.00 O ATOM 548 CB PHE A 36 47.000 4.065 -7.364 1.00 0.00 C ATOM 549 CG PHE A 36 46.092 4.653 -8.426 1.00 0.00 C ATOM 550 CD1 PHE A 36 44.968 5.395 -8.049 1.00 0.00 C ATOM 551 CD2 PHE A 36 46.380 4.456 -9.782 1.00 0.00 C ATOM 552 CE1 PHE A 36 44.129 5.942 -9.028 1.00 0.00 C ATOM 553 CE2 PHE A 36 45.541 5.002 -10.761 1.00 0.00 C ATOM 554 CZ PHE A 36 44.416 5.745 -10.384 1.00 0.00 C ATOM 0 H PHE A 36 46.663 4.706 -4.901 1.00 0.00 H new ATOM 0 HA PHE A 36 48.866 5.027 -6.879 1.00 0.00 H new ATOM 0 HB2 PHE A 36 47.683 3.350 -7.823 1.00 0.00 H new ATOM 0 HB3 PHE A 36 46.403 3.514 -6.638 1.00 0.00 H new ATOM 0 HD1 PHE A 36 44.747 5.546 -7.003 1.00 0.00 H new ATOM 0 HD2 PHE A 36 47.248 3.883 -10.073 1.00 0.00 H new ATOM 0 HE1 PHE A 36 43.261 6.515 -8.737 1.00 0.00 H new ATOM 0 HE2 PHE A 36 45.762 4.850 -11.807 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.769 6.166 -11.139 1.00 0.00 H new ATOM 564 N GLY A 37 46.739 7.313 -6.254 1.00 0.00 N ATOM 565 CA GLY A 37 46.303 8.681 -6.651 1.00 0.00 C ATOM 566 C GLY A 37 44.936 8.597 -7.333 1.00 0.00 C ATOM 567 O GLY A 37 44.839 8.475 -8.538 1.00 0.00 O ATOM 0 H GLY A 37 46.488 7.034 -5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 37 46.246 9.326 -5.774 1.00 0.00 H new ATOM 0 HA3 GLY A 37 47.033 9.126 -7.327 1.00 0.00 H new ATOM 571 N GLY A 38 43.878 8.658 -6.572 1.00 0.00 N ATOM 572 CA GLY A 38 42.519 8.580 -7.178 1.00 0.00 C ATOM 573 C GLY A 38 41.573 9.514 -6.426 1.00 0.00 C ATOM 574 O GLY A 38 40.371 9.333 -6.431 1.00 0.00 O ATOM 0 H GLY A 38 43.896 8.758 -5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 38 42.562 8.859 -8.231 1.00 0.00 H new ATOM 0 HA3 GLY A 38 42.148 7.556 -7.134 1.00 0.00 H new ATOM 578 N LEU A 39 42.103 10.519 -5.784 1.00 0.00 N ATOM 579 CA LEU A 39 41.217 11.466 -5.041 1.00 0.00 C ATOM 580 C LEU A 39 40.591 12.441 -6.037 1.00 0.00 C ATOM 581 O LEU A 39 39.410 12.385 -6.317 1.00 0.00 O ATOM 582 CB LEU A 39 41.996 12.267 -3.975 1.00 0.00 C ATOM 583 CG LEU A 39 43.483 11.905 -3.977 1.00 0.00 C ATOM 584 CD1 LEU A 39 44.228 12.824 -3.008 1.00 0.00 C ATOM 585 CD2 LEU A 39 43.655 10.452 -3.529 1.00 0.00 C ATOM 0 H LEU A 39 43.101 10.726 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 39 40.451 10.883 -4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 39 41.880 13.334 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 39 41.574 12.070 -2.990 1.00 0.00 H new ATOM 0 HG LEU A 39 43.886 12.026 -4.982 1.00 0.00 H new ATOM 0 HD11 LEU A 39 45.288 12.569 -3.007 1.00 0.00 H new ATOM 0 HD12 LEU A 39 44.105 13.860 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 39 43.823 12.698 -2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 39 44.714 10.194 -3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 39 43.253 10.331 -2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 39 43.120 9.794 -4.214 1.00 0.00 H new ATOM 597 N LEU A 40 41.373 13.336 -6.576 1.00 0.00 N ATOM 598 CA LEU A 40 40.825 14.316 -7.553 1.00 0.00 C ATOM 599 C LEU A 40 41.276 13.943 -8.968 1.00 0.00 C ATOM 600 O LEU A 40 40.467 13.735 -9.852 1.00 0.00 O ATOM 601 CB LEU A 40 41.334 15.714 -7.202 1.00 0.00 C ATOM 602 CG LEU A 40 40.984 16.027 -5.746 1.00 0.00 C ATOM 603 CD1 LEU A 40 42.176 16.698 -5.063 1.00 0.00 C ATOM 604 CD2 LEU A 40 39.776 16.966 -5.701 1.00 0.00 C ATOM 0 H LEU A 40 42.370 13.430 -6.381 1.00 0.00 H new ATOM 0 HA LEU A 40 39.736 14.302 -7.511 1.00 0.00 H new ATOM 0 HB2 LEU A 40 42.413 15.769 -7.349 1.00 0.00 H new ATOM 0 HB3 LEU A 40 40.884 16.454 -7.864 1.00 0.00 H new ATOM 0 HG LEU A 40 40.744 15.100 -5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 40 41.924 16.920 -4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 40 43.036 16.029 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 40 42.419 17.624 -5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 40 39.527 17.189 -4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 40 40.015 17.892 -6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 40 38.924 16.487 -6.184 1.00 0.00 H new ATOM 616 N GLY A 41 42.560 13.859 -9.193 1.00 0.00 N ATOM 617 CA GLY A 41 43.056 13.503 -10.553 1.00 0.00 C ATOM 618 C GLY A 41 44.405 12.785 -10.443 1.00 0.00 C ATOM 619 O GLY A 41 44.561 11.853 -9.680 1.00 0.00 O ATOM 0 H GLY A 41 43.285 14.021 -8.495 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.333 12.862 -11.057 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.161 14.403 -11.159 1.00 0.00 H new ATOM 623 N GLU A 42 45.379 13.211 -11.203 1.00 0.00 N ATOM 624 CA GLU A 42 46.716 12.554 -11.147 1.00 0.00 C ATOM 625 C GLU A 42 47.556 13.190 -10.036 1.00 0.00 C ATOM 626 O GLU A 42 47.740 12.617 -8.980 1.00 0.00 O ATOM 627 CB GLU A 42 47.429 12.732 -12.491 1.00 0.00 C ATOM 628 CG GLU A 42 47.365 11.423 -13.282 1.00 0.00 C ATOM 629 CD GLU A 42 46.257 11.515 -14.333 1.00 0.00 C ATOM 630 OE1 GLU A 42 46.390 12.324 -15.236 1.00 0.00 O ATOM 631 OE2 GLU A 42 45.296 10.772 -14.218 1.00 0.00 O ATOM 0 H GLU A 42 45.305 13.987 -11.861 1.00 0.00 H new ATOM 0 HA GLU A 42 46.588 11.492 -10.940 1.00 0.00 H new ATOM 0 HB2 GLU A 42 46.961 13.536 -13.059 1.00 0.00 H new ATOM 0 HB3 GLU A 42 48.468 13.020 -12.328 1.00 0.00 H new ATOM 0 HG2 GLU A 42 48.323 11.230 -13.764 1.00 0.00 H new ATOM 0 HG3 GLU A 42 47.173 10.588 -12.608 1.00 0.00 H new ATOM 638 N LYS A 43 48.069 14.370 -10.266 1.00 0.00 N ATOM 639 CA LYS A 43 48.899 15.044 -9.223 1.00 0.00 C ATOM 640 C LYS A 43 49.853 14.027 -8.592 1.00 0.00 C ATOM 641 O LYS A 43 50.039 12.975 -9.181 1.00 0.00 O ATOM 642 CB LYS A 43 48.003 15.651 -8.130 1.00 0.00 C ATOM 643 CG LYS A 43 46.569 15.119 -8.251 1.00 0.00 C ATOM 644 CD LYS A 43 45.624 16.008 -7.439 1.00 0.00 C ATOM 645 CE LYS A 43 44.687 16.759 -8.389 1.00 0.00 C ATOM 646 NZ LYS A 43 45.444 17.838 -9.085 1.00 0.00 N ATOM 647 OXT LYS A 43 50.381 14.318 -7.532 1.00 0.00 O ATOM 0 H LYS A 43 47.949 14.897 -11.131 1.00 0.00 H new ATOM 0 HA LYS A 43 49.470 15.844 -9.694 1.00 0.00 H new ATOM 0 HB2 LYS A 43 48.405 15.408 -7.146 1.00 0.00 H new ATOM 0 HB3 LYS A 43 48.002 16.738 -8.215 1.00 0.00 H new ATOM 0 HG2 LYS A 43 46.262 15.104 -9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 43 46.519 14.092 -7.890 1.00 0.00 H new ATOM 0 HD2 LYS A 43 45.044 15.401 -6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 43 46.198 16.717 -6.842 1.00 0.00 H new ATOM 0 HE2 LYS A 43 44.263 16.069 -9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 43 43.853 17.186 -7.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 44.807 18.348 -9.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 45.829 18.501 -8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 46.225 17.419 -9.629 1.00 0.00 H new TER 661 LYS A 43