USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 478 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 25 THR OG1 : rot 180:sc= 0.135 USER MOD Set 1.2: A 54 LYS NZ :NH3+ -174:sc= 0.136 (180deg=0) USER MOD Set 2.1: A 15 HIS : no HD1:sc= -6.59! C(o=-6!,f=-9!) USER MOD Set 2.2: A 16 THR OG1 : rot 72:sc= 0.606 USER MOD Single : A 9 CYS SG : rot 160:sc= -0.73 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 95:sc= 0.0472 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= -0.877 (180deg=-0.877) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc=-0.00702 K(o=-0.007,f=-1.2) USER MOD Single : A 53 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PHE A 8 3.761 -8.999 9.981 1.00 0.00 N ATOM 67 CA PHE A 8 3.212 -7.753 9.458 1.00 0.00 C ATOM 68 C PHE A 8 1.686 -7.789 9.457 1.00 0.00 C ATOM 69 O PHE A 8 1.080 -8.852 9.317 1.00 0.00 O ATOM 70 CB PHE A 8 3.728 -7.500 8.040 1.00 0.00 C ATOM 71 CG PHE A 8 5.150 -7.017 7.997 1.00 0.00 C ATOM 72 CD1 PHE A 8 5.448 -5.680 8.205 1.00 0.00 C ATOM 73 CD2 PHE A 8 6.188 -7.900 7.748 1.00 0.00 C ATOM 74 CE1 PHE A 8 6.755 -5.232 8.166 1.00 0.00 C ATOM 75 CE2 PHE A 8 7.497 -7.459 7.709 1.00 0.00 C ATOM 76 CZ PHE A 8 7.781 -6.123 7.917 1.00 0.00 C ATOM 0 HA PHE A 8 3.538 -6.940 10.107 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.648 -8.421 7.463 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.088 -6.763 7.555 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.649 -4.979 8.400 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.972 -8.945 7.582 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.974 -4.187 8.330 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.297 -8.158 7.516 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.803 -5.776 7.885 1.00 0.00 H new ATOM 86 N CYS A 9 1.073 -6.622 9.614 1.00 0.00 N ATOM 87 CA CYS A 9 -0.382 -6.518 9.633 1.00 0.00 C ATOM 88 C CYS A 9 -0.985 -7.107 8.362 1.00 0.00 C ATOM 89 O CYS A 9 -1.820 -8.009 8.418 1.00 0.00 O ATOM 90 CB CYS A 9 -0.808 -5.057 9.785 1.00 0.00 C ATOM 91 SG CYS A 9 -2.593 -4.823 9.951 1.00 0.00 S ATOM 0 H CYS A 9 1.561 -5.734 9.730 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.751 -7.087 10.486 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.314 -4.635 10.660 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.458 -4.495 8.919 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.831 -3.663 10.487 1.00 0.00 H new ATOM 97 N GLY A 10 -0.557 -6.588 7.214 1.00 0.00 N ATOM 98 CA GLY A 10 -1.067 -7.073 5.945 1.00 0.00 C ATOM 99 C GLY A 10 -0.228 -6.614 4.769 1.00 0.00 C ATOM 100 O GLY A 10 0.985 -6.445 4.893 1.00 0.00 O ATOM 0 H GLY A 10 0.133 -5.841 7.141 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.098 -8.162 5.962 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.092 -6.727 5.813 1.00 0.00 H new ATOM 104 N ARG A 11 -0.874 -6.412 3.626 1.00 0.00 N ATOM 105 CA ARG A 11 -0.179 -5.973 2.422 1.00 0.00 C ATOM 106 C ARG A 11 -1.114 -5.182 1.512 1.00 0.00 C ATOM 107 O ARG A 11 -2.334 -5.331 1.579 1.00 0.00 O ATOM 108 CB ARG A 11 0.388 -7.176 1.667 1.00 0.00 C ATOM 109 CG ARG A 11 1.657 -6.865 0.890 1.00 0.00 C ATOM 110 CD ARG A 11 2.149 -8.079 0.118 1.00 0.00 C ATOM 111 NE ARG A 11 3.029 -8.921 0.924 1.00 0.00 N ATOM 112 CZ ARG A 11 3.925 -9.754 0.407 1.00 0.00 C ATOM 113 NH1 ARG A 11 4.060 -9.855 -0.908 1.00 0.00 N ATOM 114 NH2 ARG A 11 4.690 -10.487 1.207 1.00 0.00 N ATOM 0 H ARG A 11 -1.878 -6.545 3.508 1.00 0.00 H new ATOM 0 HA ARG A 11 0.642 -5.323 2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.594 -7.976 2.378 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.368 -7.550 0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.469 -6.044 0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.434 -6.531 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.294 -8.666 -0.218 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.680 -7.750 -0.775 1.00 0.00 H new ATOM 0 HE ARG A 11 2.951 -8.866 1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.475 -9.292 -1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.749 -10.496 -1.302 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.590 -10.411 2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.378 -11.127 0.809 1.00 0.00 H new ATOM 128 N ALA A 12 -0.533 -4.340 0.663 1.00 0.00 N ATOM 129 CA ALA A 12 -1.314 -3.527 -0.261 1.00 0.00 C ATOM 130 C ALA A 12 -0.564 -3.311 -1.571 1.00 0.00 C ATOM 131 O ALA A 12 0.658 -3.159 -1.579 1.00 0.00 O ATOM 132 CB ALA A 12 -1.662 -2.191 0.377 1.00 0.00 C ATOM 0 H ALA A 12 0.476 -4.203 0.596 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.237 -4.061 -0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.245 -1.594 -0.324 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.245 -2.361 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.745 -1.659 0.631 1.00 0.00 H new ATOM 138 N ARG A 13 -1.303 -3.300 -2.675 1.00 0.00 N ATOM 139 CA ARG A 13 -0.706 -3.104 -3.991 1.00 0.00 C ATOM 140 C ARG A 13 -0.941 -1.681 -4.489 1.00 0.00 C ATOM 141 O ARG A 13 -2.082 -1.228 -4.589 1.00 0.00 O ATOM 142 CB ARG A 13 -1.284 -4.108 -4.991 1.00 0.00 C ATOM 143 CG ARG A 13 -0.317 -4.489 -6.100 1.00 0.00 C ATOM 144 CD ARG A 13 -0.995 -5.339 -7.163 1.00 0.00 C ATOM 145 NE ARG A 13 -1.124 -6.734 -6.748 1.00 0.00 N ATOM 146 CZ ARG A 13 -2.033 -7.566 -7.242 1.00 0.00 C ATOM 147 NH1 ARG A 13 -2.889 -7.147 -8.164 1.00 0.00 N ATOM 148 NH2 ARG A 13 -2.087 -8.821 -6.815 1.00 0.00 N ATOM 0 H ARG A 13 -2.315 -3.424 -2.685 1.00 0.00 H new ATOM 0 HA ARG A 13 0.368 -3.266 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.583 -5.009 -4.456 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.186 -3.687 -5.436 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.087 -3.586 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.525 -5.037 -5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.983 -4.932 -7.377 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.422 -5.288 -8.089 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.481 -7.088 -6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.850 -6.183 -8.496 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.586 -7.789 -8.542 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.430 -9.147 -6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.786 -9.459 -7.195 1.00 0.00 H new ATOM 162 N VAL A 14 0.145 -0.981 -4.800 1.00 0.00 N ATOM 163 CA VAL A 14 0.057 0.390 -5.288 1.00 0.00 C ATOM 164 C VAL A 14 -0.375 0.427 -6.749 1.00 0.00 C ATOM 165 O VAL A 14 0.405 0.106 -7.647 1.00 0.00 O ATOM 166 CB VAL A 14 1.404 1.124 -5.143 1.00 0.00 C ATOM 167 CG1 VAL A 14 1.282 2.562 -5.625 1.00 0.00 C ATOM 168 CG2 VAL A 14 1.885 1.075 -3.701 1.00 0.00 C ATOM 0 H VAL A 14 1.096 -1.341 -4.723 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.692 0.896 -4.679 1.00 0.00 H new ATOM 0 HB VAL A 14 2.143 0.619 -5.765 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.243 3.065 -5.515 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.986 2.570 -6.674 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.530 3.082 -5.032 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.838 1.598 -3.617 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.149 1.555 -3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.013 0.037 -3.395 1.00 0.00 H new ATOM 178 N HIS A 15 -1.623 0.820 -6.982 1.00 0.00 N ATOM 179 CA HIS A 15 -2.160 0.900 -8.336 1.00 0.00 C ATOM 180 C HIS A 15 -1.990 2.305 -8.905 1.00 0.00 C ATOM 181 O HIS A 15 -1.762 2.478 -10.103 1.00 0.00 O ATOM 182 CB HIS A 15 -3.638 0.509 -8.345 1.00 0.00 C ATOM 183 CG HIS A 15 -4.439 1.170 -7.266 1.00 0.00 C ATOM 184 ND1 HIS A 15 -5.126 2.350 -7.455 1.00 0.00 N ATOM 185 CD2 HIS A 15 -4.663 0.807 -5.982 1.00 0.00 C ATOM 186 CE1 HIS A 15 -5.736 2.687 -6.333 1.00 0.00 C ATOM 187 NE2 HIS A 15 -5.471 1.767 -5.423 1.00 0.00 N ATOM 0 H HIS A 15 -2.282 1.088 -6.251 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.604 0.203 -8.963 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.067 0.765 -9.314 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.720 -0.572 -8.236 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.278 -0.073 -5.489 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.347 3.565 -6.185 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -5.811 1.769 -4.461 1.00 0.00 H new ATOM 195 N THR A 16 -2.103 3.307 -8.039 1.00 0.00 N ATOM 196 CA THR A 16 -1.964 4.697 -8.456 1.00 0.00 C ATOM 197 C THR A 16 -0.658 5.296 -7.946 1.00 0.00 C ATOM 198 O THR A 16 -0.533 5.621 -6.765 1.00 0.00 O ATOM 199 CB THR A 16 -3.140 5.555 -7.953 1.00 0.00 C ATOM 200 OG1 THR A 16 -4.355 5.142 -8.590 1.00 0.00 O ATOM 201 CG2 THR A 16 -2.892 7.030 -8.230 1.00 0.00 C ATOM 0 H THR A 16 -2.290 3.182 -7.044 1.00 0.00 H new ATOM 0 HA THR A 16 -1.961 4.701 -9.546 1.00 0.00 H new ATOM 0 HB THR A 16 -3.229 5.415 -6.876 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.628 4.269 -8.239 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.736 7.616 -7.866 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.983 7.348 -7.720 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.779 7.185 -9.303 1.00 0.00 H new ATOM 209 N ASP A 17 0.312 5.440 -8.842 1.00 0.00 N ATOM 210 CA ASP A 17 1.608 6.002 -8.482 1.00 0.00 C ATOM 211 C ASP A 17 1.446 7.378 -7.845 1.00 0.00 C ATOM 212 O ASP A 17 0.621 8.182 -8.280 1.00 0.00 O ATOM 213 CB ASP A 17 2.505 6.101 -9.717 1.00 0.00 C ATOM 214 CG ASP A 17 1.818 6.792 -10.878 1.00 0.00 C ATOM 215 OD1 ASP A 17 1.172 7.835 -10.649 1.00 0.00 O ATOM 216 OD2 ASP A 17 1.926 6.289 -12.017 1.00 0.00 O ATOM 0 H ASP A 17 0.225 5.175 -9.823 1.00 0.00 H new ATOM 0 HA ASP A 17 2.075 5.338 -7.755 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.413 6.646 -9.460 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.809 5.100 -10.022 1.00 0.00 H new ATOM 221 N PHE A 18 2.238 7.643 -6.811 1.00 0.00 N ATOM 222 CA PHE A 18 2.180 8.921 -6.112 1.00 0.00 C ATOM 223 C PHE A 18 3.563 9.331 -5.613 1.00 0.00 C ATOM 224 O PHE A 18 4.159 8.655 -4.775 1.00 0.00 O ATOM 225 CB PHE A 18 1.205 8.840 -4.936 1.00 0.00 C ATOM 226 CG PHE A 18 1.173 10.086 -4.097 1.00 0.00 C ATOM 227 CD1 PHE A 18 2.106 10.283 -3.091 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.211 11.058 -4.313 1.00 0.00 C ATOM 229 CE1 PHE A 18 2.078 11.428 -2.317 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.178 12.206 -3.543 1.00 0.00 C ATOM 231 CZ PHE A 18 1.114 12.391 -2.544 1.00 0.00 C ATOM 0 H PHE A 18 2.927 6.990 -6.439 1.00 0.00 H new ATOM 0 HA PHE A 18 1.828 9.676 -6.815 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.203 8.643 -5.318 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.478 7.994 -4.305 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.863 9.534 -2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.523 10.918 -5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.809 11.570 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.578 12.956 -3.722 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.092 13.287 -1.941 1.00 0.00 H new ATOM 241 N THR A 19 4.068 10.444 -6.137 1.00 0.00 N ATOM 242 CA THR A 19 5.381 10.944 -5.747 1.00 0.00 C ATOM 243 C THR A 19 5.266 12.273 -5.009 1.00 0.00 C ATOM 244 O THR A 19 5.034 13.324 -5.606 1.00 0.00 O ATOM 245 CB THR A 19 6.298 11.127 -6.971 1.00 0.00 C ATOM 246 OG1 THR A 19 6.430 9.887 -7.674 1.00 0.00 O ATOM 247 CG2 THR A 19 7.672 11.625 -6.548 1.00 0.00 C ATOM 0 H THR A 19 3.588 11.016 -6.832 1.00 0.00 H new ATOM 0 HA THR A 19 5.819 10.199 -5.082 1.00 0.00 H new ATOM 0 HB THR A 19 5.846 11.870 -7.628 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.013 10.012 -8.452 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.302 11.747 -7.429 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.571 12.584 -6.039 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.129 10.902 -5.872 1.00 0.00 H new ATOM 255 N PRO A 20 5.433 12.228 -3.679 1.00 0.00 N ATOM 256 CA PRO A 20 5.354 13.421 -2.831 1.00 0.00 C ATOM 257 C PRO A 20 6.533 14.364 -3.045 1.00 0.00 C ATOM 258 O PRO A 20 7.524 14.001 -3.679 1.00 0.00 O ATOM 259 CB PRO A 20 5.379 12.848 -1.411 1.00 0.00 C ATOM 260 CG PRO A 20 6.078 11.540 -1.542 1.00 0.00 C ATOM 261 CD PRO A 20 5.713 11.009 -2.901 1.00 0.00 C ATOM 0 HA PRO A 20 4.469 14.019 -3.050 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.906 13.512 -0.726 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.370 12.720 -1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.157 11.663 -1.448 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.766 10.851 -0.757 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.527 10.431 -3.339 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.844 10.352 -2.856 1.00 0.00 H new ATOM 269 N SER A 21 6.419 15.577 -2.513 1.00 0.00 N ATOM 270 CA SER A 21 7.474 16.574 -2.650 1.00 0.00 C ATOM 271 C SER A 21 8.799 16.038 -2.117 1.00 0.00 C ATOM 272 O SER A 21 8.842 15.156 -1.259 1.00 0.00 O ATOM 273 CB SER A 21 7.093 17.856 -1.907 1.00 0.00 C ATOM 274 OG SER A 21 6.082 18.566 -2.600 1.00 0.00 O ATOM 0 H SER A 21 5.607 15.893 -1.983 1.00 0.00 H new ATOM 0 HA SER A 21 7.593 16.799 -3.710 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.746 17.609 -0.904 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.973 18.489 -1.793 1.00 0.00 H new ATOM 0 HG SER A 21 5.855 19.380 -2.104 1.00 0.00 H new ATOM 280 N PRO A 22 9.909 16.584 -2.636 1.00 0.00 N ATOM 281 CA PRO A 22 11.257 16.178 -2.228 1.00 0.00 C ATOM 282 C PRO A 22 11.589 16.617 -0.806 1.00 0.00 C ATOM 283 O PRO A 22 12.507 16.087 -0.181 1.00 0.00 O ATOM 284 CB PRO A 22 12.163 16.893 -3.233 1.00 0.00 C ATOM 285 CG PRO A 22 11.373 18.074 -3.682 1.00 0.00 C ATOM 286 CD PRO A 22 9.933 17.641 -3.662 1.00 0.00 C ATOM 0 HA PRO A 22 11.372 15.094 -2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 22 13.103 17.197 -2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 22 12.415 16.243 -4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.534 18.925 -3.021 1.00 0.00 H new ATOM 0 HG3 PRO A 22 11.673 18.387 -4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 22 9.269 18.466 -3.405 1.00 0.00 H new ATOM 0 HD3 PRO A 22 9.613 17.265 -4.634 1.00 0.00 H new ATOM 294 N TYR A 23 10.836 17.587 -0.300 1.00 0.00 N ATOM 295 CA TYR A 23 11.051 18.099 1.048 1.00 0.00 C ATOM 296 C TYR A 23 10.347 17.225 2.081 1.00 0.00 C ATOM 297 O TYR A 23 10.897 16.934 3.144 1.00 0.00 O ATOM 298 CB TYR A 23 10.550 19.540 1.156 1.00 0.00 C ATOM 299 CG TYR A 23 11.218 20.487 0.185 1.00 0.00 C ATOM 300 CD1 TYR A 23 12.573 20.778 0.289 1.00 0.00 C ATOM 301 CD2 TYR A 23 10.495 21.092 -0.835 1.00 0.00 C ATOM 302 CE1 TYR A 23 13.187 21.644 -0.595 1.00 0.00 C ATOM 303 CE2 TYR A 23 11.101 21.958 -1.725 1.00 0.00 C ATOM 304 CZ TYR A 23 12.447 22.231 -1.600 1.00 0.00 C ATOM 305 OH TYR A 23 13.055 23.094 -2.484 1.00 0.00 O ATOM 0 H TYR A 23 10.070 18.035 -0.804 1.00 0.00 H new ATOM 0 HA TYR A 23 12.122 18.078 1.250 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.474 19.556 0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.715 19.898 2.172 1.00 0.00 H new ATOM 0 HD1 TYR A 23 13.156 20.319 1.074 1.00 0.00 H new ATOM 0 HD2 TYR A 23 9.440 20.882 -0.934 1.00 0.00 H new ATOM 0 HE1 TYR A 23 14.241 21.860 -0.500 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.524 22.418 -2.514 1.00 0.00 H new ATOM 0 HH TYR A 23 12.394 23.419 -3.131 1.00 0.00 H new ATOM 315 N ASP A 24 9.127 16.809 1.761 1.00 0.00 N ATOM 316 CA ASP A 24 8.346 15.967 2.660 1.00 0.00 C ATOM 317 C ASP A 24 8.868 14.534 2.652 1.00 0.00 C ATOM 318 O ASP A 24 8.798 13.841 1.637 1.00 0.00 O ATOM 319 CB ASP A 24 6.870 15.987 2.259 1.00 0.00 C ATOM 320 CG ASP A 24 5.949 15.681 3.423 1.00 0.00 C ATOM 321 OD1 ASP A 24 5.723 16.585 4.255 1.00 0.00 O ATOM 322 OD2 ASP A 24 5.453 14.538 3.503 1.00 0.00 O ATOM 0 H ASP A 24 8.657 17.041 0.886 1.00 0.00 H new ATOM 0 HA ASP A 24 8.446 16.366 3.670 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.621 16.966 1.850 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.702 15.259 1.466 1.00 0.00 H new ATOM 327 N THR A 25 9.393 14.094 3.792 1.00 0.00 N ATOM 328 CA THR A 25 9.929 12.745 3.916 1.00 0.00 C ATOM 329 C THR A 25 8.884 11.787 4.475 1.00 0.00 C ATOM 330 O THR A 25 8.750 10.657 4.006 1.00 0.00 O ATOM 331 CB THR A 25 11.173 12.716 4.825 1.00 0.00 C ATOM 332 OG1 THR A 25 11.736 11.400 4.843 1.00 0.00 O ATOM 333 CG2 THR A 25 10.818 13.141 6.242 1.00 0.00 C ATOM 0 H THR A 25 9.458 14.653 4.643 1.00 0.00 H new ATOM 0 HA THR A 25 10.212 12.425 2.913 1.00 0.00 H new ATOM 0 HB THR A 25 11.905 13.418 4.425 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.527 11.390 5.422 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.712 13.113 6.865 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.417 14.155 6.228 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.070 12.461 6.649 1.00 0.00 H new ATOM 341 N ASP A 26 8.144 12.246 5.479 1.00 0.00 N ATOM 342 CA ASP A 26 7.108 11.429 6.100 1.00 0.00 C ATOM 343 C ASP A 26 6.356 10.615 5.052 1.00 0.00 C ATOM 344 O ASP A 26 6.070 9.435 5.256 1.00 0.00 O ATOM 345 CB ASP A 26 6.130 12.313 6.877 1.00 0.00 C ATOM 346 CG ASP A 26 5.199 11.507 7.762 1.00 0.00 C ATOM 347 OD1 ASP A 26 5.611 10.423 8.223 1.00 0.00 O ATOM 348 OD2 ASP A 26 4.058 11.961 7.992 1.00 0.00 O ATOM 0 H ASP A 26 8.242 13.179 5.880 1.00 0.00 H new ATOM 0 HA ASP A 26 7.590 10.738 6.792 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.691 13.018 7.491 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.540 12.902 6.175 1.00 0.00 H new ATOM 353 N SER A 27 6.036 11.254 3.931 1.00 0.00 N ATOM 354 CA SER A 27 5.313 10.591 2.853 1.00 0.00 C ATOM 355 C SER A 27 6.268 9.799 1.964 1.00 0.00 C ATOM 356 O SER A 27 7.284 10.322 1.505 1.00 0.00 O ATOM 357 CB SER A 27 4.551 11.618 2.014 1.00 0.00 C ATOM 358 OG SER A 27 3.481 12.186 2.750 1.00 0.00 O ATOM 0 H SER A 27 6.266 12.230 3.746 1.00 0.00 H new ATOM 0 HA SER A 27 4.601 9.897 3.300 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.232 12.405 1.691 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.164 11.141 1.113 1.00 0.00 H new ATOM 0 HG SER A 27 3.777 13.023 3.165 1.00 0.00 H new ATOM 364 N LEU A 28 5.933 8.536 1.726 1.00 0.00 N ATOM 365 CA LEU A 28 6.760 7.670 0.892 1.00 0.00 C ATOM 366 C LEU A 28 6.455 7.886 -0.587 1.00 0.00 C ATOM 367 O LEU A 28 5.559 8.651 -0.942 1.00 0.00 O ATOM 368 CB LEU A 28 6.533 6.203 1.263 1.00 0.00 C ATOM 369 CG LEU A 28 6.864 5.816 2.705 1.00 0.00 C ATOM 370 CD1 LEU A 28 6.536 4.352 2.953 1.00 0.00 C ATOM 371 CD2 LEU A 28 8.328 6.096 3.009 1.00 0.00 C ATOM 0 H LEU A 28 5.095 8.089 2.098 1.00 0.00 H new ATOM 0 HA LEU A 28 7.805 7.925 1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.488 5.959 1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.132 5.583 0.595 1.00 0.00 H new ATOM 0 HG LEU A 28 6.253 6.422 3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.778 4.095 3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.474 4.182 2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.121 3.729 2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.546 5.815 4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.957 5.516 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.531 7.158 2.872 1.00 0.00 H new ATOM 383 N LYS A 29 7.206 7.205 -1.445 1.00 0.00 N ATOM 384 CA LYS A 29 7.015 7.318 -2.886 1.00 0.00 C ATOM 385 C LYS A 29 6.298 6.090 -3.438 1.00 0.00 C ATOM 386 O LYS A 29 6.900 5.029 -3.606 1.00 0.00 O ATOM 387 CB LYS A 29 8.364 7.492 -3.588 1.00 0.00 C ATOM 388 CG LYS A 29 8.253 8.091 -4.980 1.00 0.00 C ATOM 389 CD LYS A 29 9.608 8.538 -5.504 1.00 0.00 C ATOM 390 CE LYS A 29 10.401 7.369 -6.066 1.00 0.00 C ATOM 391 NZ LYS A 29 11.554 7.826 -6.890 1.00 0.00 N ATOM 0 H LYS A 29 7.953 6.569 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 29 6.397 8.195 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.002 8.130 -2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.856 6.522 -3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.823 7.356 -5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.572 8.942 -4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.469 9.291 -6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.173 9.009 -4.700 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.764 6.749 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.746 6.744 -6.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.069 7.000 -7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.207 8.397 -7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.193 8.401 -6.305 1.00 0.00 H new ATOM 405 N LEU A 30 5.009 6.242 -3.721 1.00 0.00 N ATOM 406 CA LEU A 30 4.209 5.145 -4.256 1.00 0.00 C ATOM 407 C LEU A 30 4.366 5.045 -5.770 1.00 0.00 C ATOM 408 O LEU A 30 4.526 6.054 -6.457 1.00 0.00 O ATOM 409 CB LEU A 30 2.735 5.341 -3.897 1.00 0.00 C ATOM 410 CG LEU A 30 2.436 5.646 -2.429 1.00 0.00 C ATOM 411 CD1 LEU A 30 0.956 5.934 -2.234 1.00 0.00 C ATOM 412 CD2 LEU A 30 2.878 4.490 -1.543 1.00 0.00 C ATOM 0 H LEU A 30 4.495 7.113 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 30 4.565 4.216 -3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.339 6.155 -4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.190 4.440 -4.178 1.00 0.00 H new ATOM 0 HG LEU A 30 2.999 6.534 -2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.763 6.149 -1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.670 6.794 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.373 5.065 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.657 4.725 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.344 3.585 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.950 4.331 -1.660 1.00 0.00 H new ATOM 424 N LYS A 31 4.318 3.821 -6.285 1.00 0.00 N ATOM 425 CA LYS A 31 4.451 3.587 -7.718 1.00 0.00 C ATOM 426 C LYS A 31 3.607 2.395 -8.156 1.00 0.00 C ATOM 427 O LYS A 31 3.429 1.437 -7.403 1.00 0.00 O ATOM 428 CB LYS A 31 5.918 3.348 -8.082 1.00 0.00 C ATOM 429 CG LYS A 31 6.173 3.297 -9.579 1.00 0.00 C ATOM 430 CD LYS A 31 6.423 4.683 -10.149 1.00 0.00 C ATOM 431 CE LYS A 31 6.831 4.618 -11.613 1.00 0.00 C ATOM 432 NZ LYS A 31 6.843 5.966 -12.246 1.00 0.00 N ATOM 0 H LYS A 31 4.188 2.975 -5.730 1.00 0.00 H new ATOM 0 HA LYS A 31 4.093 4.474 -8.240 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.526 4.140 -7.645 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.247 2.410 -7.634 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.033 2.659 -9.781 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.317 2.846 -10.080 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.521 5.287 -10.048 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.205 5.179 -9.574 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.821 4.170 -11.694 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.142 3.969 -12.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.126 5.879 -13.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.892 6.384 -12.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.519 6.578 -11.746 1.00 0.00 H new ATOM 446 N LYS A 32 3.090 2.458 -9.378 1.00 0.00 N ATOM 447 CA LYS A 32 2.267 1.383 -9.918 1.00 0.00 C ATOM 448 C LYS A 32 3.026 0.059 -9.909 1.00 0.00 C ATOM 449 O LYS A 32 3.982 -0.124 -10.660 1.00 0.00 O ATOM 450 CB LYS A 32 1.824 1.719 -11.344 1.00 0.00 C ATOM 451 CG LYS A 32 0.612 0.928 -11.807 1.00 0.00 C ATOM 452 CD LYS A 32 0.050 1.479 -13.106 1.00 0.00 C ATOM 453 CE LYS A 32 -1.328 0.909 -13.403 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.263 -0.528 -13.791 1.00 0.00 N ATOM 0 H LYS A 32 3.227 3.244 -10.014 1.00 0.00 H new ATOM 0 HA LYS A 32 1.386 1.281 -9.285 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.597 2.783 -11.404 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.653 1.531 -12.027 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.889 -0.117 -11.944 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.158 0.955 -11.036 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.010 2.566 -13.046 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.728 1.242 -13.926 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.964 1.019 -12.524 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.792 1.481 -14.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.223 -0.879 -13.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.677 -0.631 -14.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.844 -1.079 -13.015 1.00 0.00 H new ATOM 468 N GLY A 33 2.591 -0.861 -9.053 1.00 0.00 N ATOM 469 CA GLY A 33 3.240 -2.155 -8.963 1.00 0.00 C ATOM 470 C GLY A 33 4.297 -2.200 -7.877 1.00 0.00 C ATOM 471 O GLY A 33 5.423 -2.637 -8.115 1.00 0.00 O ATOM 0 H GLY A 33 1.801 -0.733 -8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.490 -2.921 -8.767 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.699 -2.395 -9.922 1.00 0.00 H new ATOM 475 N ASP A 34 3.935 -1.746 -6.682 1.00 0.00 N ATOM 476 CA ASP A 34 4.861 -1.735 -5.556 1.00 0.00 C ATOM 477 C ASP A 34 4.184 -2.257 -4.292 1.00 0.00 C ATOM 478 O ASP A 34 3.094 -1.813 -3.931 1.00 0.00 O ATOM 479 CB ASP A 34 5.391 -0.320 -5.317 1.00 0.00 C ATOM 480 CG ASP A 34 6.568 0.015 -6.212 1.00 0.00 C ATOM 481 OD1 ASP A 34 6.573 -0.433 -7.378 1.00 0.00 O ATOM 482 OD2 ASP A 34 7.485 0.724 -5.746 1.00 0.00 O ATOM 0 H ASP A 34 3.007 -1.381 -6.468 1.00 0.00 H new ATOM 0 HA ASP A 34 5.697 -2.392 -5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.590 0.399 -5.490 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.691 -0.219 -4.274 1.00 0.00 H new ATOM 487 N ILE A 35 4.838 -3.203 -3.625 1.00 0.00 N ATOM 488 CA ILE A 35 4.299 -3.785 -2.402 1.00 0.00 C ATOM 489 C ILE A 35 4.705 -2.969 -1.180 1.00 0.00 C ATOM 490 O ILE A 35 5.836 -2.491 -1.087 1.00 0.00 O ATOM 491 CB ILE A 35 4.773 -5.239 -2.215 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.330 -6.099 -3.401 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.235 -5.808 -0.911 1.00 0.00 C ATOM 494 CD1 ILE A 35 2.830 -6.135 -3.594 1.00 0.00 C ATOM 0 H ILE A 35 5.741 -3.582 -3.911 1.00 0.00 H new ATOM 0 HA ILE A 35 3.213 -3.774 -2.499 1.00 0.00 H new ATOM 0 HB ILE A 35 5.862 -5.248 -2.170 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.796 -5.718 -4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.694 -7.116 -3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.579 -6.836 -0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.595 -5.207 -0.076 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.145 -5.789 -0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.588 -6.763 -4.452 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.358 -6.544 -2.701 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.461 -5.124 -3.769 1.00 0.00 H new ATOM 506 N ILE A 36 3.775 -2.816 -0.243 1.00 0.00 N ATOM 507 CA ILE A 36 4.037 -2.060 0.976 1.00 0.00 C ATOM 508 C ILE A 36 3.538 -2.811 2.206 1.00 0.00 C ATOM 509 O ILE A 36 2.338 -3.032 2.367 1.00 0.00 O ATOM 510 CB ILE A 36 3.372 -0.672 0.931 1.00 0.00 C ATOM 511 CG1 ILE A 36 3.875 0.120 -0.279 1.00 0.00 C ATOM 512 CG2 ILE A 36 3.647 0.089 2.220 1.00 0.00 C ATOM 513 CD1 ILE A 36 2.935 1.223 -0.711 1.00 0.00 C ATOM 0 H ILE A 36 2.834 -3.205 -0.304 1.00 0.00 H new ATOM 0 HA ILE A 36 5.118 -1.934 1.044 1.00 0.00 H new ATOM 0 HB ILE A 36 2.295 -0.805 0.833 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.846 0.554 -0.041 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.027 -0.564 -1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.171 1.068 2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.245 -0.470 3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 36 4.722 0.214 2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.355 1.742 -1.573 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.970 0.794 -0.981 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.802 1.929 0.108 1.00 0.00 H new ATOM 525 N ASP A 37 4.467 -3.198 3.073 1.00 0.00 N ATOM 526 CA ASP A 37 4.122 -3.922 4.291 1.00 0.00 C ATOM 527 C ASP A 37 3.508 -2.983 5.325 1.00 0.00 C ATOM 528 O ASP A 37 4.144 -2.023 5.761 1.00 0.00 O ATOM 529 CB ASP A 37 5.362 -4.602 4.874 1.00 0.00 C ATOM 530 CG ASP A 37 5.677 -5.917 4.187 1.00 0.00 C ATOM 531 OD1 ASP A 37 4.886 -6.870 4.340 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.716 -5.992 3.498 1.00 0.00 O ATOM 0 H ASP A 37 5.465 -3.023 2.955 1.00 0.00 H new ATOM 0 HA ASP A 37 3.386 -4.684 4.036 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.217 -3.933 4.781 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.209 -4.779 5.939 1.00 0.00 H new ATOM 537 N ILE A 38 2.269 -3.266 5.711 1.00 0.00 N ATOM 538 CA ILE A 38 1.570 -2.448 6.694 1.00 0.00 C ATOM 539 C ILE A 38 1.976 -2.826 8.114 1.00 0.00 C ATOM 540 O ILE A 38 1.619 -3.895 8.609 1.00 0.00 O ATOM 541 CB ILE A 38 0.042 -2.584 6.555 1.00 0.00 C ATOM 542 CG1 ILE A 38 -0.386 -2.327 5.109 1.00 0.00 C ATOM 543 CG2 ILE A 38 -0.663 -1.623 7.501 1.00 0.00 C ATOM 544 CD1 ILE A 38 -1.644 -3.065 4.711 1.00 0.00 C ATOM 0 H ILE A 38 1.728 -4.056 5.358 1.00 0.00 H new ATOM 0 HA ILE A 38 1.854 -1.413 6.502 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.243 -3.601 6.822 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.543 -1.257 4.970 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.424 -2.620 4.441 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.742 -1.731 7.391 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.378 -1.849 8.528 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.374 -0.600 7.262 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.888 -2.836 3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.485 -4.138 4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.467 -2.754 5.354 1.00 0.00 H new ATOM 556 N ILE A 39 2.723 -1.941 8.765 1.00 0.00 N ATOM 557 CA ILE A 39 3.175 -2.181 10.130 1.00 0.00 C ATOM 558 C ILE A 39 2.061 -1.909 11.134 1.00 0.00 C ATOM 559 O ILE A 39 1.829 -2.700 12.049 1.00 0.00 O ATOM 560 CB ILE A 39 4.393 -1.305 10.482 1.00 0.00 C ATOM 561 CG1 ILE A 39 5.574 -1.646 9.571 1.00 0.00 C ATOM 562 CG2 ILE A 39 4.773 -1.490 11.944 1.00 0.00 C ATOM 563 CD1 ILE A 39 5.657 -0.774 8.338 1.00 0.00 C ATOM 0 H ILE A 39 3.028 -1.052 8.370 1.00 0.00 H new ATOM 0 HA ILE A 39 3.464 -3.231 10.187 1.00 0.00 H new ATOM 0 HB ILE A 39 4.128 -0.259 10.325 1.00 0.00 H new ATOM 0 HG12 ILE A 39 6.500 -1.549 10.138 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.496 -2.689 9.264 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.635 -0.865 12.178 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.934 -1.202 12.577 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.023 -2.535 12.125 1.00 0.00 H new ATOM 0 HD11 ILE A 39 6.517 -1.072 7.739 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.747 -0.889 7.749 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.766 0.269 8.636 1.00 0.00 H new ATOM 575 N SER A 40 1.371 -0.787 10.956 1.00 0.00 N ATOM 576 CA SER A 40 0.281 -0.409 11.848 1.00 0.00 C ATOM 577 C SER A 40 -0.765 0.417 11.107 1.00 0.00 C ATOM 578 O SER A 40 -0.433 1.249 10.262 1.00 0.00 O ATOM 579 CB SER A 40 0.821 0.382 13.041 1.00 0.00 C ATOM 580 OG SER A 40 -0.094 0.361 14.123 1.00 0.00 O ATOM 0 H SER A 40 1.548 -0.123 10.202 1.00 0.00 H new ATOM 0 HA SER A 40 -0.192 -1.322 12.211 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.775 -0.039 13.359 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.012 1.413 12.742 1.00 0.00 H new ATOM 0 HG SER A 40 0.275 0.872 14.873 1.00 0.00 H new ATOM 586 N LYS A 41 -2.033 0.182 11.429 1.00 0.00 N ATOM 587 CA LYS A 41 -3.130 0.903 10.796 1.00 0.00 C ATOM 588 C LYS A 41 -3.888 1.746 11.818 1.00 0.00 C ATOM 589 O LYS A 41 -4.702 1.242 12.592 1.00 0.00 O ATOM 590 CB LYS A 41 -4.089 -0.078 10.117 1.00 0.00 C ATOM 591 CG LYS A 41 -3.568 -0.623 8.799 1.00 0.00 C ATOM 592 CD LYS A 41 -4.335 -1.861 8.365 1.00 0.00 C ATOM 593 CE LYS A 41 -4.419 -1.963 6.850 1.00 0.00 C ATOM 594 NZ LYS A 41 -4.525 -3.376 6.394 1.00 0.00 N ATOM 0 H LYS A 41 -2.326 -0.503 12.126 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.708 1.568 10.043 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.283 -0.910 10.793 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.043 0.421 9.943 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.649 0.145 8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.510 -0.865 8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.848 -2.751 8.764 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.340 -1.833 8.785 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.283 -1.401 6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.536 -1.503 6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.580 -3.403 5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.688 -3.906 6.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.381 -3.808 6.797 1.00 0.00 H new ATOM 608 N PRO A 42 -3.617 3.059 11.820 1.00 0.00 N ATOM 609 CA PRO A 42 -4.264 3.999 12.740 1.00 0.00 C ATOM 610 C PRO A 42 -5.740 4.205 12.415 1.00 0.00 C ATOM 611 O PRO A 42 -6.152 4.194 11.255 1.00 0.00 O ATOM 612 CB PRO A 42 -3.484 5.299 12.526 1.00 0.00 C ATOM 613 CG PRO A 42 -2.936 5.189 11.145 1.00 0.00 C ATOM 614 CD PRO A 42 -2.658 3.728 10.925 1.00 0.00 C ATOM 0 HA PRO A 42 -4.246 3.639 13.769 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.131 6.170 12.627 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.686 5.408 13.261 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.649 5.565 10.411 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.026 5.780 11.038 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.813 3.442 9.885 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.629 3.473 11.176 1.00 0.00 H new ATOM 622 N PRO A 43 -6.556 4.397 13.463 1.00 0.00 N ATOM 623 CA PRO A 43 -7.998 4.610 13.314 1.00 0.00 C ATOM 624 C PRO A 43 -8.323 5.962 12.687 1.00 0.00 C ATOM 625 O PRO A 43 -9.490 6.318 12.528 1.00 0.00 O ATOM 626 CB PRO A 43 -8.516 4.549 14.753 1.00 0.00 C ATOM 627 CG PRO A 43 -7.348 4.937 15.592 1.00 0.00 C ATOM 628 CD PRO A 43 -6.132 4.422 14.873 1.00 0.00 C ATOM 0 HA PRO A 43 -8.452 3.873 12.651 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.354 5.230 14.901 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.870 3.549 15.005 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.299 6.019 15.716 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.424 4.505 16.590 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.271 5.073 15.022 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.847 3.431 15.225 1.00 0.00 H new ATOM 636 N MET A 44 -7.284 6.710 12.333 1.00 0.00 N ATOM 637 CA MET A 44 -7.460 8.022 11.722 1.00 0.00 C ATOM 638 C MET A 44 -7.810 7.891 10.243 1.00 0.00 C ATOM 639 O MET A 44 -8.811 8.436 9.782 1.00 0.00 O ATOM 640 CB MET A 44 -6.190 8.859 11.885 1.00 0.00 C ATOM 641 CG MET A 44 -6.009 9.423 13.286 1.00 0.00 C ATOM 642 SD MET A 44 -7.314 10.580 13.743 1.00 0.00 S ATOM 643 CE MET A 44 -6.350 12.037 14.141 1.00 0.00 C ATOM 0 H MET A 44 -6.311 6.430 12.459 1.00 0.00 H new ATOM 0 HA MET A 44 -8.284 8.523 12.229 1.00 0.00 H new ATOM 0 HB2 MET A 44 -5.325 8.244 11.635 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.213 9.682 11.171 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.988 8.603 14.004 1.00 0.00 H new ATOM 0 HG3 MET A 44 -5.044 9.926 13.349 1.00 0.00 H new ATOM 0 HE1 MET A 44 -7.018 12.844 14.443 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.665 11.808 14.957 1.00 0.00 H new ATOM 0 HE3 MET A 44 -5.780 12.347 13.265 1.00 0.00 H new ATOM 653 N GLY A 45 -6.976 7.164 9.505 1.00 0.00 N ATOM 654 CA GLY A 45 -7.215 6.975 8.086 1.00 0.00 C ATOM 655 C GLY A 45 -6.013 6.394 7.368 1.00 0.00 C ATOM 656 O GLY A 45 -5.995 5.211 7.027 1.00 0.00 O ATOM 0 H GLY A 45 -6.140 6.703 9.864 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -8.070 6.313 7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -7.477 7.932 7.634 1.00 0.00 H new ATOM 660 N THR A 46 -5.005 7.229 7.135 1.00 0.00 N ATOM 661 CA THR A 46 -3.794 6.793 6.450 1.00 0.00 C ATOM 662 C THR A 46 -3.193 5.565 7.125 1.00 0.00 C ATOM 663 O THR A 46 -3.529 5.245 8.265 1.00 0.00 O ATOM 664 CB THR A 46 -2.737 7.912 6.411 1.00 0.00 C ATOM 665 OG1 THR A 46 -3.334 9.134 5.962 1.00 0.00 O ATOM 666 CG2 THR A 46 -1.585 7.537 5.490 1.00 0.00 C ATOM 0 H THR A 46 -5.003 8.211 7.411 1.00 0.00 H new ATOM 0 HA THR A 46 -4.082 6.540 5.430 1.00 0.00 H new ATOM 0 HB THR A 46 -2.346 8.047 7.419 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.656 9.841 5.942 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.851 8.343 5.479 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.114 6.622 5.850 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.964 7.377 4.480 1.00 0.00 H new ATOM 674 N TRP A 47 -2.302 4.883 6.415 1.00 0.00 N ATOM 675 CA TRP A 47 -1.653 3.690 6.946 1.00 0.00 C ATOM 676 C TRP A 47 -0.135 3.826 6.894 1.00 0.00 C ATOM 677 O TRP A 47 0.405 4.514 6.028 1.00 0.00 O ATOM 678 CB TRP A 47 -2.094 2.452 6.163 1.00 0.00 C ATOM 679 CG TRP A 47 -3.515 2.056 6.427 1.00 0.00 C ATOM 680 CD1 TRP A 47 -4.288 2.438 7.486 1.00 0.00 C ATOM 681 CD2 TRP A 47 -4.331 1.200 5.620 1.00 0.00 C ATOM 682 NE1 TRP A 47 -5.536 1.871 7.386 1.00 0.00 N ATOM 683 CE2 TRP A 47 -5.587 1.108 6.250 1.00 0.00 C ATOM 684 CE3 TRP A 47 -4.122 0.504 4.427 1.00 0.00 C ATOM 685 CZ2 TRP A 47 -6.628 0.347 5.724 1.00 0.00 C ATOM 686 CZ3 TRP A 47 -5.156 -0.251 3.907 1.00 0.00 C ATOM 687 CH2 TRP A 47 -6.397 -0.324 4.555 1.00 0.00 C ATOM 0 H TRP A 47 -2.012 5.136 5.470 1.00 0.00 H new ATOM 0 HA TRP A 47 -1.953 3.578 7.988 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.970 2.642 5.097 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.439 1.618 6.417 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -3.966 3.090 8.285 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -6.300 1.998 8.050 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.170 0.555 3.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.585 0.289 6.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.006 -0.794 2.986 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -7.186 -0.922 4.123 1.00 0.00 H new ATOM 698 N MET A 48 0.547 3.167 7.824 1.00 0.00 N ATOM 699 CA MET A 48 2.003 3.214 7.881 1.00 0.00 C ATOM 700 C MET A 48 2.609 1.896 7.412 1.00 0.00 C ATOM 701 O MET A 48 2.295 0.832 7.945 1.00 0.00 O ATOM 702 CB MET A 48 2.469 3.524 9.305 1.00 0.00 C ATOM 703 CG MET A 48 3.978 3.461 9.478 1.00 0.00 C ATOM 704 SD MET A 48 4.491 3.700 11.190 1.00 0.00 S ATOM 705 CE MET A 48 4.440 5.486 11.313 1.00 0.00 C ATOM 0 H MET A 48 0.115 2.594 8.549 1.00 0.00 H new ATOM 0 HA MET A 48 2.342 4.007 7.214 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.121 4.518 9.584 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.003 2.818 9.993 1.00 0.00 H new ATOM 0 HG2 MET A 48 4.340 2.495 9.126 1.00 0.00 H new ATOM 0 HG3 MET A 48 4.444 4.223 8.853 1.00 0.00 H new ATOM 0 HE1 MET A 48 4.733 5.790 12.318 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.128 5.920 10.587 1.00 0.00 H new ATOM 0 HE3 MET A 48 3.428 5.836 11.109 1.00 0.00 H new ATOM 715 N GLY A 49 3.479 1.973 6.409 1.00 0.00 N ATOM 716 CA GLY A 49 4.114 0.778 5.885 1.00 0.00 C ATOM 717 C GLY A 49 5.571 1.003 5.532 1.00 0.00 C ATOM 718 O GLY A 49 5.990 2.135 5.284 1.00 0.00 O ATOM 0 H GLY A 49 3.755 2.841 5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.041 -0.021 6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.576 0.443 4.998 1.00 0.00 H new ATOM 722 N LEU A 50 6.347 -0.075 5.512 1.00 0.00 N ATOM 723 CA LEU A 50 7.767 0.010 5.189 1.00 0.00 C ATOM 724 C LEU A 50 8.010 -0.297 3.715 1.00 0.00 C ATOM 725 O LEU A 50 7.659 -1.373 3.228 1.00 0.00 O ATOM 726 CB LEU A 50 8.567 -0.959 6.062 1.00 0.00 C ATOM 727 CG LEU A 50 10.087 -0.912 5.897 1.00 0.00 C ATOM 728 CD1 LEU A 50 10.645 0.386 6.460 1.00 0.00 C ATOM 729 CD2 LEU A 50 10.734 -2.111 6.575 1.00 0.00 C ATOM 0 H LEU A 50 6.017 -1.018 5.716 1.00 0.00 H new ATOM 0 HA LEU A 50 8.099 1.029 5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.328 -0.757 7.106 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.229 -1.973 5.848 1.00 0.00 H new ATOM 0 HG LEU A 50 10.319 -0.952 4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.728 0.402 6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.206 1.231 5.930 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.402 0.457 7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.815 -2.061 6.448 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.493 -2.102 7.638 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.358 -3.030 6.126 1.00 0.00 H new ATOM 741 N LEU A 51 8.613 0.653 3.010 1.00 0.00 N ATOM 742 CA LEU A 51 8.905 0.484 1.591 1.00 0.00 C ATOM 743 C LEU A 51 10.282 1.045 1.248 1.00 0.00 C ATOM 744 O LEU A 51 10.604 2.180 1.595 1.00 0.00 O ATOM 745 CB LEU A 51 7.835 1.174 0.744 1.00 0.00 C ATOM 746 CG LEU A 51 8.174 1.374 -0.734 1.00 0.00 C ATOM 747 CD1 LEU A 51 8.155 0.043 -1.470 1.00 0.00 C ATOM 748 CD2 LEU A 51 7.204 2.354 -1.376 1.00 0.00 C ATOM 0 H LEU A 51 8.909 1.549 3.398 1.00 0.00 H new ATOM 0 HA LEU A 51 8.902 -0.583 1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.916 0.591 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.626 2.149 1.183 1.00 0.00 H new ATOM 0 HG LEU A 51 9.179 1.791 -0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.398 0.204 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.890 -0.629 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.163 -0.402 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.461 2.484 -2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.188 1.966 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.267 3.315 -0.866 1.00 0.00 H new ATOM 760 N ASN A 52 11.088 0.242 0.562 1.00 0.00 N ATOM 761 CA ASN A 52 12.430 0.659 0.170 1.00 0.00 C ATOM 762 C ASN A 52 13.258 1.045 1.392 1.00 0.00 C ATOM 763 O ASN A 52 13.977 2.044 1.376 1.00 0.00 O ATOM 764 CB ASN A 52 12.356 1.836 -0.804 1.00 0.00 C ATOM 765 CG ASN A 52 11.928 1.410 -2.195 1.00 0.00 C ATOM 766 OD1 ASN A 52 11.698 0.228 -2.451 1.00 0.00 O ATOM 767 ND2 ASN A 52 11.819 2.375 -3.102 1.00 0.00 N ATOM 0 H ASN A 52 10.836 -0.701 0.266 1.00 0.00 H new ATOM 0 HA ASN A 52 12.916 -0.182 -0.324 1.00 0.00 H new ATOM 0 HB2 ASN A 52 11.654 2.577 -0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.331 2.320 -0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 52 11.535 2.149 -4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 52 12.020 3.341 -2.845 1.00 0.00 H new ATOM 774 N ASN A 53 13.151 0.247 2.449 1.00 0.00 N ATOM 775 CA ASN A 53 13.890 0.506 3.679 1.00 0.00 C ATOM 776 C ASN A 53 13.520 1.866 4.261 1.00 0.00 C ATOM 777 O ASN A 53 14.368 2.574 4.804 1.00 0.00 O ATOM 778 CB ASN A 53 15.396 0.444 3.417 1.00 0.00 C ATOM 779 CG ASN A 53 15.907 -0.981 3.316 1.00 0.00 C ATOM 780 OD1 ASN A 53 15.380 -1.731 2.356 1.00 0.00 O flip ATOM 781 ND2 ASN A 53 16.766 -1.400 4.091 1.00 0.00 N flip ATOM 0 H ASN A 53 12.560 -0.584 2.479 1.00 0.00 H new ATOM 0 HA ASN A 53 13.622 -0.264 4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.623 0.975 2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 53 15.923 0.960 4.219 1.00 0.00 H new ATOM 0 HD21 ASN A 53 17.143 -0.787 4.814 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.101 -2.360 4.010 1.00 0.00 H new ATOM 788 N LYS A 54 12.246 2.227 4.143 1.00 0.00 N ATOM 789 CA LYS A 54 11.761 3.502 4.658 1.00 0.00 C ATOM 790 C LYS A 54 10.262 3.442 4.934 1.00 0.00 C ATOM 791 O LYS A 54 9.459 3.260 4.019 1.00 0.00 O ATOM 792 CB LYS A 54 12.062 4.625 3.664 1.00 0.00 C ATOM 793 CG LYS A 54 11.750 6.012 4.199 1.00 0.00 C ATOM 794 CD LYS A 54 11.627 7.028 3.077 1.00 0.00 C ATOM 795 CE LYS A 54 11.573 8.450 3.615 1.00 0.00 C ATOM 796 NZ LYS A 54 11.258 9.437 2.546 1.00 0.00 N ATOM 0 H LYS A 54 11.531 1.654 3.695 1.00 0.00 H new ATOM 0 HA LYS A 54 12.278 3.707 5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.115 4.580 3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 54 11.485 4.458 2.754 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.821 5.983 4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.536 6.323 4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.474 6.927 2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 54 10.727 6.823 2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 54 10.820 8.513 4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 54 12.530 8.702 4.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 11.330 10.400 2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 11.932 9.326 1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 10.291 9.275 2.198 1.00 0.00 H new ATOM 810 N VAL A 55 9.891 3.597 6.202 1.00 0.00 N ATOM 811 CA VAL A 55 8.489 3.563 6.598 1.00 0.00 C ATOM 812 C VAL A 55 7.936 4.972 6.785 1.00 0.00 C ATOM 813 O VAL A 55 8.581 5.827 7.389 1.00 0.00 O ATOM 814 CB VAL A 55 8.293 2.769 7.903 1.00 0.00 C ATOM 815 CG1 VAL A 55 9.146 3.355 9.018 1.00 0.00 C ATOM 816 CG2 VAL A 55 6.825 2.749 8.299 1.00 0.00 C ATOM 0 H VAL A 55 10.543 3.747 6.972 1.00 0.00 H new ATOM 0 HA VAL A 55 7.945 3.066 5.794 1.00 0.00 H new ATOM 0 HB VAL A 55 8.614 1.741 7.734 1.00 0.00 H new ATOM 0 HG11 VAL A 55 8.994 2.781 9.932 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.197 3.312 8.733 1.00 0.00 H new ATOM 0 HG13 VAL A 55 8.859 4.392 9.189 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.705 2.184 9.223 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.475 3.770 8.450 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.241 2.279 7.508 1.00 0.00 H new ATOM 826 N GLY A 56 6.736 5.205 6.262 1.00 0.00 N ATOM 827 CA GLY A 56 6.116 6.512 6.382 1.00 0.00 C ATOM 828 C GLY A 56 4.603 6.441 6.337 1.00 0.00 C ATOM 829 O GLY A 56 3.996 5.559 6.945 1.00 0.00 O ATOM 0 H GLY A 56 6.182 4.513 5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.427 6.974 7.319 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.471 7.155 5.576 1.00 0.00 H new ATOM 833 N THR A 57 3.989 7.376 5.617 1.00 0.00 N ATOM 834 CA THR A 57 2.537 7.418 5.498 1.00 0.00 C ATOM 835 C THR A 57 2.101 7.273 4.045 1.00 0.00 C ATOM 836 O THR A 57 2.733 7.816 3.139 1.00 0.00 O ATOM 837 CB THR A 57 1.965 8.731 6.065 1.00 0.00 C ATOM 838 OG1 THR A 57 2.356 9.833 5.238 1.00 0.00 O ATOM 839 CG2 THR A 57 2.449 8.962 7.489 1.00 0.00 C ATOM 0 H THR A 57 4.475 8.114 5.108 1.00 0.00 H new ATOM 0 HA THR A 57 2.148 6.581 6.077 1.00 0.00 H new ATOM 0 HB THR A 57 0.878 8.653 6.076 1.00 0.00 H new ATOM 0 HG1 THR A 57 1.987 10.664 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.032 9.895 7.868 1.00 0.00 H new ATOM 0 HG22 THR A 57 2.125 8.136 8.122 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.537 9.021 7.498 1.00 0.00 H new ATOM 847 N PHE A 58 1.016 6.536 3.829 1.00 0.00 N ATOM 848 CA PHE A 58 0.495 6.319 2.484 1.00 0.00 C ATOM 849 C PHE A 58 -1.020 6.139 2.511 1.00 0.00 C ATOM 850 O PHE A 58 -1.555 5.401 3.338 1.00 0.00 O ATOM 851 CB PHE A 58 1.154 5.092 1.851 1.00 0.00 C ATOM 852 CG PHE A 58 0.694 3.791 2.443 1.00 0.00 C ATOM 853 CD1 PHE A 58 1.319 3.264 3.562 1.00 0.00 C ATOM 854 CD2 PHE A 58 -0.364 3.094 1.881 1.00 0.00 C ATOM 855 CE1 PHE A 58 0.897 2.067 4.110 1.00 0.00 C ATOM 856 CE2 PHE A 58 -0.790 1.897 2.425 1.00 0.00 C ATOM 857 CZ PHE A 58 -0.158 1.382 3.540 1.00 0.00 C ATOM 0 H PHE A 58 0.481 6.079 4.568 1.00 0.00 H new ATOM 0 HA PHE A 58 0.729 7.199 1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.945 5.089 0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.235 5.171 1.964 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.145 3.795 4.011 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.861 3.491 1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 58 1.392 1.668 4.983 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.617 1.365 1.978 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.488 0.446 3.965 1.00 0.00 H new ATOM 867 N LYS A 59 -1.707 6.820 1.599 1.00 0.00 N ATOM 868 CA LYS A 59 -3.160 6.736 1.515 1.00 0.00 C ATOM 869 C LYS A 59 -3.606 5.314 1.191 1.00 0.00 C ATOM 870 O LYS A 59 -2.804 4.485 0.759 1.00 0.00 O ATOM 871 CB LYS A 59 -3.686 7.702 0.452 1.00 0.00 C ATOM 872 CG LYS A 59 -3.300 9.150 0.700 1.00 0.00 C ATOM 873 CD LYS A 59 -4.344 10.108 0.152 1.00 0.00 C ATOM 874 CE LYS A 59 -4.132 11.521 0.672 1.00 0.00 C ATOM 875 NZ LYS A 59 -2.891 12.135 0.121 1.00 0.00 N ATOM 0 H LYS A 59 -1.280 7.436 0.908 1.00 0.00 H new ATOM 0 HA LYS A 59 -3.572 7.014 2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.308 7.396 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.773 7.627 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.178 9.317 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.336 9.355 0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.301 10.110 -0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.339 9.762 0.431 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.991 12.138 0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.076 11.503 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.782 13.098 0.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.068 11.560 0.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -2.955 12.176 -0.916 1.00 0.00 H new ATOM 889 N PHE A 60 -4.889 5.039 1.400 1.00 0.00 N ATOM 890 CA PHE A 60 -5.441 3.716 1.129 1.00 0.00 C ATOM 891 C PHE A 60 -6.066 3.663 -0.262 1.00 0.00 C ATOM 892 O PHE A 60 -5.825 2.728 -1.027 1.00 0.00 O ATOM 893 CB PHE A 60 -6.487 3.351 2.185 1.00 0.00 C ATOM 894 CG PHE A 60 -7.375 4.499 2.571 1.00 0.00 C ATOM 895 CD1 PHE A 60 -6.968 5.416 3.527 1.00 0.00 C ATOM 896 CD2 PHE A 60 -8.617 4.661 1.978 1.00 0.00 C ATOM 897 CE1 PHE A 60 -7.784 6.472 3.885 1.00 0.00 C ATOM 898 CE2 PHE A 60 -9.437 5.716 2.332 1.00 0.00 C ATOM 899 CZ PHE A 60 -9.019 6.623 3.285 1.00 0.00 C ATOM 0 H PHE A 60 -5.566 5.714 1.756 1.00 0.00 H new ATOM 0 HA PHE A 60 -4.626 2.993 1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.104 2.536 1.807 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -5.979 2.980 3.075 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.002 5.304 3.997 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.948 3.955 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.457 7.179 4.633 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.403 5.831 1.864 1.00 0.00 H new ATOM 0 HZ PHE A 60 -9.657 7.450 3.561 1.00 0.00 H new ATOM 909 N ILE A 61 -6.870 4.671 -0.582 1.00 0.00 N ATOM 910 CA ILE A 61 -7.529 4.739 -1.880 1.00 0.00 C ATOM 911 C ILE A 61 -6.528 4.553 -3.016 1.00 0.00 C ATOM 912 O ILE A 61 -6.866 4.024 -4.075 1.00 0.00 O ATOM 913 CB ILE A 61 -8.260 6.081 -2.071 1.00 0.00 C ATOM 914 CG1 ILE A 61 -7.290 7.248 -1.879 1.00 0.00 C ATOM 915 CG2 ILE A 61 -9.427 6.191 -1.100 1.00 0.00 C ATOM 916 CD1 ILE A 61 -7.895 8.597 -2.199 1.00 0.00 C ATOM 0 H ILE A 61 -7.081 5.452 0.040 1.00 0.00 H new ATOM 0 HA ILE A 61 -8.259 3.930 -1.905 1.00 0.00 H new ATOM 0 HB ILE A 61 -8.652 6.122 -3.087 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.939 7.252 -0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.417 7.091 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -9.934 7.145 -1.247 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -10.128 5.376 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -9.056 6.131 -0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.150 9.377 -2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.220 8.612 -3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.751 8.775 -1.548 1.00 0.00 H new ATOM 928 N TYR A 62 -5.295 4.991 -2.787 1.00 0.00 N ATOM 929 CA TYR A 62 -4.243 4.873 -3.790 1.00 0.00 C ATOM 930 C TYR A 62 -3.792 3.424 -3.939 1.00 0.00 C ATOM 931 O TYR A 62 -3.329 3.011 -5.003 1.00 0.00 O ATOM 932 CB TYR A 62 -3.051 5.755 -3.416 1.00 0.00 C ATOM 933 CG TYR A 62 -3.168 7.177 -3.917 1.00 0.00 C ATOM 934 CD1 TYR A 62 -3.815 8.148 -3.163 1.00 0.00 C ATOM 935 CD2 TYR A 62 -2.633 7.549 -5.144 1.00 0.00 C ATOM 936 CE1 TYR A 62 -3.926 9.449 -3.616 1.00 0.00 C ATOM 937 CE2 TYR A 62 -2.738 8.847 -5.604 1.00 0.00 C ATOM 938 CZ TYR A 62 -3.385 9.793 -4.837 1.00 0.00 C ATOM 939 OH TYR A 62 -3.492 11.087 -5.294 1.00 0.00 O ATOM 0 H TYR A 62 -4.999 5.431 -1.916 1.00 0.00 H new ATOM 0 HA TYR A 62 -4.648 5.208 -4.745 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -2.946 5.769 -2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -2.141 5.311 -3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -4.239 7.882 -2.206 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.127 6.811 -5.748 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -4.433 10.191 -3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -2.315 9.120 -6.560 1.00 0.00 H new ATOM 0 HH TYR A 62 -3.057 11.162 -6.169 1.00 0.00 H new ATOM 949 N VAL A 63 -3.929 2.655 -2.864 1.00 0.00 N ATOM 950 CA VAL A 63 -3.538 1.250 -2.873 1.00 0.00 C ATOM 951 C VAL A 63 -4.753 0.340 -2.744 1.00 0.00 C ATOM 952 O VAL A 63 -5.881 0.810 -2.588 1.00 0.00 O ATOM 953 CB VAL A 63 -2.551 0.935 -1.734 1.00 0.00 C ATOM 954 CG1 VAL A 63 -1.361 1.882 -1.780 1.00 0.00 C ATOM 955 CG2 VAL A 63 -3.252 1.012 -0.386 1.00 0.00 C ATOM 0 H VAL A 63 -4.308 2.981 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 63 -3.049 1.064 -3.829 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.181 -0.081 -1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.675 1.644 -0.967 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.846 1.773 -2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.709 2.909 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.540 0.787 0.408 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.652 2.016 -0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.067 0.289 -0.358 1.00 0.00 H new ATOM 965 N ASP A 64 -4.517 -0.966 -2.809 1.00 0.00 N ATOM 966 CA ASP A 64 -5.593 -1.944 -2.698 1.00 0.00 C ATOM 967 C ASP A 64 -5.256 -3.007 -1.657 1.00 0.00 C ATOM 968 O ASP A 64 -4.206 -3.646 -1.724 1.00 0.00 O ATOM 969 CB ASP A 64 -5.854 -2.604 -4.053 1.00 0.00 C ATOM 970 CG ASP A 64 -6.850 -1.829 -4.892 1.00 0.00 C ATOM 971 OD1 ASP A 64 -7.858 -1.353 -4.329 1.00 0.00 O ATOM 972 OD2 ASP A 64 -6.621 -1.697 -6.113 1.00 0.00 O ATOM 0 H ASP A 64 -3.590 -1.372 -2.938 1.00 0.00 H new ATOM 0 HA ASP A 64 -6.494 -1.421 -2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -4.914 -2.691 -4.598 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -6.226 -3.616 -3.895 1.00 0.00 H new ATOM 977 N VAL A 65 -6.153 -3.191 -0.694 1.00 0.00 N ATOM 978 CA VAL A 65 -5.951 -4.176 0.362 1.00 0.00 C ATOM 979 C VAL A 65 -5.974 -5.594 -0.198 1.00 0.00 C ATOM 980 O VAL A 65 -6.835 -5.940 -1.008 1.00 0.00 O ATOM 981 CB VAL A 65 -7.026 -4.052 1.459 1.00 0.00 C ATOM 982 CG1 VAL A 65 -6.786 -5.074 2.559 1.00 0.00 C ATOM 983 CG2 VAL A 65 -7.046 -2.641 2.027 1.00 0.00 C ATOM 0 H VAL A 65 -7.027 -2.671 -0.623 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.972 -3.976 0.798 1.00 0.00 H new ATOM 0 HB VAL A 65 -8.000 -4.254 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.555 -4.972 3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -6.825 -6.078 2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.805 -4.906 3.004 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.811 -2.571 2.800 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.072 -2.408 2.458 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.269 -1.931 1.230 1.00 0.00 H new ATOM 993 N LEU A 66 -5.022 -6.411 0.238 1.00 0.00 N ATOM 994 CA LEU A 66 -4.932 -7.793 -0.219 1.00 0.00 C ATOM 995 C LEU A 66 -5.122 -8.764 0.942 1.00 0.00 C ATOM 996 O LEU A 66 -4.727 -8.480 2.073 1.00 0.00 O ATOM 997 CB LEU A 66 -3.580 -8.042 -0.890 1.00 0.00 C ATOM 998 CG LEU A 66 -3.226 -7.113 -2.051 1.00 0.00 C ATOM 999 CD1 LEU A 66 -1.717 -6.968 -2.178 1.00 0.00 C ATOM 1000 CD2 LEU A 66 -3.825 -7.631 -3.351 1.00 0.00 C ATOM 0 H LEU A 66 -4.302 -6.140 0.907 1.00 0.00 H new ATOM 0 HA LEU A 66 -5.728 -7.962 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.800 -7.958 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.561 -9.069 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.649 -6.130 -1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.484 -6.303 -3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.313 -6.551 -1.256 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.272 -7.946 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.563 -6.957 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.432 -8.626 -3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.910 -7.682 -3.257 1.00 0.00 H new