USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 439 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 18 ASN : amide:sc=-0.000247 X(o=-0.45,f=-0.45) USER MOD Set 1.2: A 19 CYS SG : rot 180:sc= -0.446 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0517 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 100:sc= -3.78 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -68:sc= 0.37 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0572 USER MOD Single : A 26 GLN : amide:sc= -0.0287 K(o=-0.029,f=-1.4!) USER MOD Single : A 29 GLN : amide:sc= -0.0221 X(o=-0.022,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.0294 X(o=-0.029,f=-0.015) USER MOD Single : A 35 GLN : amide:sc= -0.0967 X(o=-0.097,f=-0.51) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.92) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -173:sc= 0 (180deg=-0.0406) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.6 K(o=-1.6,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 3.941 7.613 -0.396 1.00 0.00 N ATOM 90 CA LEU A 7 3.446 6.354 -0.938 1.00 0.00 C ATOM 91 C LEU A 7 4.466 5.235 -0.761 1.00 0.00 C ATOM 92 O LEU A 7 4.140 4.163 -0.255 1.00 0.00 O ATOM 93 CB LEU A 7 3.107 6.518 -2.422 1.00 0.00 C ATOM 94 CG LEU A 7 2.744 5.223 -3.159 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.001 4.455 -3.537 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.824 4.359 -2.311 1.00 0.00 C ATOM 0 HA LEU A 7 2.545 6.083 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.273 7.214 -2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.960 6.975 -2.924 1.00 0.00 H new ATOM 0 HG LEU A 7 2.213 5.488 -4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.725 3.539 -4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.622 5.071 -4.188 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.559 4.204 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.580 3.446 -2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.324 4.103 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.908 4.908 -2.093 1.00 0.00 H new ATOM 108 N VAL A 8 5.695 5.484 -1.195 1.00 0.00 N ATOM 109 CA VAL A 8 6.756 4.487 -1.101 1.00 0.00 C ATOM 110 C VAL A 8 6.910 3.965 0.325 1.00 0.00 C ATOM 111 O VAL A 8 6.777 2.766 0.577 1.00 0.00 O ATOM 112 CB VAL A 8 8.105 5.060 -1.574 1.00 0.00 C ATOM 113 CG1 VAL A 8 9.180 3.986 -1.547 1.00 0.00 C ATOM 114 CG2 VAL A 8 7.972 5.659 -2.965 1.00 0.00 C ATOM 0 H VAL A 8 5.983 6.368 -1.616 1.00 0.00 H new ATOM 0 HA VAL A 8 6.467 3.662 -1.752 1.00 0.00 H new ATOM 0 HB VAL A 8 8.402 5.854 -0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.126 4.410 -1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.293 3.610 -0.530 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.893 3.167 -2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.935 6.059 -3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.651 4.887 -3.664 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.234 6.461 -2.947 1.00 0.00 H new ATOM 124 N SER A 9 7.195 4.872 1.254 1.00 0.00 N ATOM 125 CA SER A 9 7.387 4.504 2.653 1.00 0.00 C ATOM 126 C SER A 9 6.181 3.750 3.208 1.00 0.00 C ATOM 127 O SER A 9 6.285 3.063 4.225 1.00 0.00 O ATOM 128 CB SER A 9 7.649 5.752 3.495 1.00 0.00 C ATOM 129 OG SER A 9 8.394 6.712 2.767 1.00 0.00 O ATOM 0 H SER A 9 7.298 5.869 1.063 1.00 0.00 H new ATOM 0 HA SER A 9 8.251 3.842 2.704 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.701 6.187 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.191 5.477 4.400 1.00 0.00 H new ATOM 0 HG SER A 9 8.547 7.501 3.327 1.00 0.00 H new ATOM 135 N PHE A 10 5.035 3.884 2.546 1.00 0.00 N ATOM 136 CA PHE A 10 3.816 3.221 2.997 1.00 0.00 C ATOM 137 C PHE A 10 3.674 1.836 2.376 1.00 0.00 C ATOM 138 O PHE A 10 3.561 0.838 3.084 1.00 0.00 O ATOM 139 CB PHE A 10 2.592 4.073 2.656 1.00 0.00 C ATOM 140 CG PHE A 10 2.317 5.161 3.655 1.00 0.00 C ATOM 141 CD1 PHE A 10 3.357 5.774 4.338 1.00 0.00 C ATOM 142 CD2 PHE A 10 1.019 5.573 3.907 1.00 0.00 C ATOM 143 CE1 PHE A 10 3.105 6.775 5.256 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.761 6.575 4.824 1.00 0.00 C ATOM 145 CZ PHE A 10 1.806 7.177 5.499 1.00 0.00 C ATOM 0 H PHE A 10 4.925 4.443 1.700 1.00 0.00 H new ATOM 0 HA PHE A 10 3.883 3.103 4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.735 4.522 1.673 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.718 3.426 2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.375 5.465 4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.199 5.106 3.381 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.923 7.243 5.783 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.256 6.887 5.013 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.607 7.960 6.215 1.00 0.00 H new ATOM 155 N LEU A 11 3.677 1.783 1.047 1.00 0.00 N ATOM 156 CA LEU A 11 3.546 0.521 0.326 1.00 0.00 C ATOM 157 C LEU A 11 4.458 -0.548 0.916 1.00 0.00 C ATOM 158 O LEU A 11 4.045 -1.689 1.122 1.00 0.00 O ATOM 159 CB LEU A 11 3.879 0.727 -1.151 1.00 0.00 C ATOM 160 CG LEU A 11 3.356 -0.359 -2.094 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.138 -1.650 -1.905 1.00 0.00 C ATOM 162 CD2 LEU A 11 1.870 -0.595 -1.866 1.00 0.00 C ATOM 0 H LEU A 11 3.769 2.602 0.446 1.00 0.00 H new ATOM 0 HA LEU A 11 2.515 0.182 0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.473 1.688 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.962 0.788 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 11 3.495 -0.020 -3.120 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.753 -2.411 -2.583 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.192 -1.472 -2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.031 -1.993 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.516 -1.370 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.706 -0.912 -0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.322 0.329 -2.053 1.00 0.00 H new ATOM 174 N THR A 12 5.697 -0.166 1.187 1.00 0.00 N ATOM 175 CA THR A 12 6.669 -1.083 1.765 1.00 0.00 C ATOM 176 C THR A 12 6.509 -1.151 3.279 1.00 0.00 C ATOM 177 O THR A 12 6.439 -2.236 3.858 1.00 0.00 O ATOM 178 CB THR A 12 8.090 -0.641 1.413 1.00 0.00 C ATOM 179 OG1 THR A 12 8.230 -0.477 0.013 1.00 0.00 O ATOM 180 CG2 THR A 12 9.152 -1.616 1.871 1.00 0.00 C ATOM 0 H THR A 12 6.054 0.774 1.016 1.00 0.00 H new ATOM 0 HA THR A 12 6.491 -2.075 1.349 1.00 0.00 H new ATOM 0 HB THR A 12 8.238 0.302 1.938 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.145 -0.192 -0.193 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.136 -1.241 1.589 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.102 -1.726 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.984 -2.585 1.400 1.00 0.00 H new ATOM 188 N GLY A 13 6.446 0.019 3.910 1.00 0.00 N ATOM 189 CA GLY A 13 6.290 0.079 5.351 1.00 0.00 C ATOM 190 C GLY A 13 5.114 -0.743 5.835 1.00 0.00 C ATOM 191 O GLY A 13 5.104 -1.222 6.969 1.00 0.00 O ATOM 0 H GLY A 13 6.500 0.926 3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.202 -0.279 5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.156 1.117 5.657 1.00 0.00 H new ATOM 195 N LEU A 14 4.123 -0.908 4.968 1.00 0.00 N ATOM 196 CA LEU A 14 2.943 -1.690 5.294 1.00 0.00 C ATOM 197 C LEU A 14 3.314 -3.137 5.609 1.00 0.00 C ATOM 198 O LEU A 14 2.527 -3.873 6.204 1.00 0.00 O ATOM 199 CB LEU A 14 1.967 -1.648 4.116 1.00 0.00 C ATOM 200 CG LEU A 14 0.487 -1.761 4.472 1.00 0.00 C ATOM 201 CD1 LEU A 14 0.152 -0.913 5.690 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.371 -1.351 3.287 1.00 0.00 C ATOM 0 H LEU A 14 4.116 -0.508 4.030 1.00 0.00 H new ATOM 0 HA LEU A 14 2.474 -1.261 6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.120 -0.714 3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.219 -2.458 3.431 1.00 0.00 H new ATOM 0 HG LEU A 14 0.274 -2.801 4.717 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.908 -1.012 5.922 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.743 -1.250 6.542 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.382 0.132 5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.424 -1.436 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.148 -0.319 3.016 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.157 -2.003 2.440 1.00 0.00 H new ATOM 214 N GLY A 15 4.517 -3.538 5.207 1.00 0.00 N ATOM 215 CA GLY A 15 4.963 -4.897 5.438 1.00 0.00 C ATOM 216 C GLY A 15 5.178 -5.660 4.145 1.00 0.00 C ATOM 217 O GLY A 15 5.252 -6.889 4.149 1.00 0.00 O ATOM 0 H GLY A 15 5.191 -2.943 4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.893 -4.880 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.226 -5.420 6.048 1.00 0.00 H new ATOM 221 N CYS A 16 5.278 -4.931 3.035 1.00 0.00 N ATOM 222 CA CYS A 16 5.480 -5.555 1.732 1.00 0.00 C ATOM 223 C CYS A 16 6.674 -4.940 1.005 1.00 0.00 C ATOM 224 O CYS A 16 6.507 -4.220 0.021 1.00 0.00 O ATOM 225 CB CYS A 16 4.220 -5.408 0.876 1.00 0.00 C ATOM 226 SG CYS A 16 2.685 -5.783 1.756 1.00 0.00 S ATOM 0 H CYS A 16 5.223 -3.913 3.013 1.00 0.00 H new ATOM 0 HA CYS A 16 5.686 -6.613 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.169 -4.388 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.301 -6.067 0.012 1.00 0.00 H new ATOM 0 HG CYS A 16 2.115 -4.675 2.125 1.00 0.00 H new ATOM 232 N PRO A 17 7.900 -5.232 1.473 1.00 0.00 N ATOM 233 CA PRO A 17 9.123 -4.702 0.869 1.00 0.00 C ATOM 234 C PRO A 17 9.599 -5.525 -0.327 1.00 0.00 C ATOM 235 O PRO A 17 10.719 -5.344 -0.805 1.00 0.00 O ATOM 236 CB PRO A 17 10.126 -4.801 2.014 1.00 0.00 C ATOM 237 CG PRO A 17 9.690 -5.999 2.789 1.00 0.00 C ATOM 238 CD PRO A 17 8.190 -6.079 2.646 1.00 0.00 C ATOM 0 HA PRO A 17 8.984 -3.696 0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.144 -4.918 1.641 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.114 -3.903 2.631 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.165 -6.902 2.406 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.976 -5.908 3.837 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.858 -7.105 2.490 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.683 -5.712 3.539 1.00 0.00 H new ATOM 246 N ASN A 18 8.748 -6.427 -0.809 1.00 0.00 N ATOM 247 CA ASN A 18 9.096 -7.268 -1.949 1.00 0.00 C ATOM 248 C ASN A 18 7.921 -7.420 -2.914 1.00 0.00 C ATOM 249 O ASN A 18 7.922 -8.304 -3.770 1.00 0.00 O ATOM 250 CB ASN A 18 9.550 -8.647 -1.465 1.00 0.00 C ATOM 251 CG ASN A 18 8.550 -9.287 -0.521 1.00 0.00 C ATOM 252 OD1 ASN A 18 8.609 -9.088 0.692 1.00 0.00 O ATOM 253 ND2 ASN A 18 7.627 -10.063 -1.075 1.00 0.00 N ATOM 0 H ASN A 18 7.816 -6.593 -0.429 1.00 0.00 H new ATOM 0 HA ASN A 18 9.912 -6.781 -2.484 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.702 -9.299 -2.325 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.512 -8.554 -0.962 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.929 -10.522 -0.490 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.616 -10.200 -2.086 1.00 0.00 H new ATOM 260 N CYS A 19 6.923 -6.547 -2.783 1.00 0.00 N ATOM 261 CA CYS A 19 5.748 -6.597 -3.646 1.00 0.00 C ATOM 262 C CYS A 19 5.633 -5.335 -4.497 1.00 0.00 C ATOM 263 O CYS A 19 5.000 -5.343 -5.553 1.00 0.00 O ATOM 264 CB CYS A 19 4.482 -6.776 -2.808 1.00 0.00 C ATOM 265 SG CYS A 19 4.522 -8.211 -1.709 1.00 0.00 S ATOM 0 H CYS A 19 6.906 -5.799 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 19 5.860 -7.451 -4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.325 -5.878 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.626 -6.868 -3.477 1.00 0.00 H new ATOM 0 HG CYS A 19 3.409 -8.277 -1.041 1.00 0.00 H new ATOM 271 N ILE A 20 6.249 -4.250 -4.035 1.00 0.00 N ATOM 272 CA ILE A 20 6.208 -2.981 -4.754 1.00 0.00 C ATOM 273 C ILE A 20 6.546 -3.170 -6.229 1.00 0.00 C ATOM 274 O ILE A 20 5.891 -2.602 -7.103 1.00 0.00 O ATOM 275 CB ILE A 20 7.182 -1.957 -4.143 1.00 0.00 C ATOM 276 CG1 ILE A 20 7.083 -0.623 -4.886 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.605 -2.491 -4.188 1.00 0.00 C ATOM 278 CD1 ILE A 20 7.032 0.580 -3.969 1.00 0.00 C ATOM 0 H ILE A 20 6.782 -4.225 -3.166 1.00 0.00 H new ATOM 0 HA ILE A 20 5.190 -2.602 -4.664 1.00 0.00 H new ATOM 0 HB ILE A 20 6.909 -1.792 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.939 -0.524 -5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.190 -0.631 -5.511 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.283 -1.757 -3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.663 -3.420 -3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.890 -2.680 -5.223 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.962 1.490 -4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.161 0.505 -3.319 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.936 0.613 -3.361 1.00 0.00 H new ATOM 290 N GLU A 21 7.571 -3.969 -6.500 1.00 0.00 N ATOM 291 CA GLU A 21 7.993 -4.229 -7.872 1.00 0.00 C ATOM 292 C GLU A 21 6.837 -4.775 -8.703 1.00 0.00 C ATOM 293 O GLU A 21 6.655 -4.390 -9.858 1.00 0.00 O ATOM 294 CB GLU A 21 9.159 -5.219 -7.888 1.00 0.00 C ATOM 295 CG GLU A 21 8.878 -6.504 -7.126 1.00 0.00 C ATOM 296 CD GLU A 21 10.065 -6.968 -6.308 1.00 0.00 C ATOM 297 OE1 GLU A 21 10.195 -6.527 -5.146 1.00 0.00 O ATOM 298 OE2 GLU A 21 10.867 -7.771 -6.828 1.00 0.00 O ATOM 0 H GLU A 21 8.125 -4.448 -5.790 1.00 0.00 H new ATOM 0 HA GLU A 21 8.318 -3.286 -8.311 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.401 -5.465 -8.922 1.00 0.00 H new ATOM 0 HB3 GLU A 21 10.039 -4.738 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.024 -6.351 -6.466 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.599 -7.287 -7.831 1.00 0.00 H new ATOM 305 N TYR A 22 6.060 -5.676 -8.110 1.00 0.00 N ATOM 306 CA TYR A 22 4.916 -6.267 -8.795 1.00 0.00 C ATOM 307 C TYR A 22 3.769 -5.269 -8.886 1.00 0.00 C ATOM 308 O TYR A 22 3.017 -5.256 -9.860 1.00 0.00 O ATOM 309 CB TYR A 22 4.453 -7.529 -8.064 1.00 0.00 C ATOM 310 CG TYR A 22 5.542 -8.562 -7.882 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.469 -8.447 -6.854 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.642 -9.652 -8.737 1.00 0.00 C ATOM 313 CE1 TYR A 22 7.466 -9.390 -6.683 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.636 -10.599 -8.574 1.00 0.00 C ATOM 315 CZ TYR A 22 7.545 -10.463 -7.545 1.00 0.00 C ATOM 316 OH TYR A 22 8.536 -11.403 -7.379 1.00 0.00 O ATOM 0 H TYR A 22 6.202 -6.012 -7.158 1.00 0.00 H new ATOM 0 HA TYR A 22 5.225 -6.535 -9.805 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.064 -7.249 -7.085 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.629 -7.977 -8.619 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.410 -7.607 -6.177 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.931 -9.762 -9.543 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.179 -9.286 -5.878 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.701 -11.440 -9.248 1.00 0.00 H new ATOM 0 HH TYR A 22 8.450 -12.094 -8.069 1.00 0.00 H new ATOM 326 N PHE A 23 3.649 -4.429 -7.864 1.00 0.00 N ATOM 327 CA PHE A 23 2.601 -3.419 -7.820 1.00 0.00 C ATOM 328 C PHE A 23 2.908 -2.275 -8.782 1.00 0.00 C ATOM 329 O PHE A 23 2.071 -1.896 -9.602 1.00 0.00 O ATOM 330 CB PHE A 23 2.455 -2.878 -6.396 1.00 0.00 C ATOM 331 CG PHE A 23 1.455 -3.629 -5.565 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.101 -3.540 -5.838 1.00 0.00 C ATOM 333 CD2 PHE A 23 1.872 -4.418 -4.505 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.822 -4.229 -5.073 1.00 0.00 C ATOM 335 CE2 PHE A 23 0.954 -5.110 -3.737 1.00 0.00 C ATOM 336 CZ PHE A 23 -0.394 -5.015 -4.021 1.00 0.00 C ATOM 0 H PHE A 23 4.267 -4.429 -7.053 1.00 0.00 H new ATOM 0 HA PHE A 23 1.664 -3.884 -8.126 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.426 -2.915 -5.902 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.161 -1.830 -6.443 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.239 -2.925 -6.658 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.925 -4.493 -4.276 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.876 -4.153 -5.298 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.291 -5.725 -2.915 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.112 -5.554 -3.422 1.00 0.00 H new ATOM 346 N THR A 24 4.117 -1.732 -8.677 1.00 0.00 N ATOM 347 CA THR A 24 4.541 -0.628 -9.533 1.00 0.00 C ATOM 348 C THR A 24 4.247 -0.920 -11.002 1.00 0.00 C ATOM 349 O THR A 24 3.933 -0.015 -11.774 1.00 0.00 O ATOM 350 CB THR A 24 6.037 -0.363 -9.350 1.00 0.00 C ATOM 351 OG1 THR A 24 6.789 -1.532 -9.625 1.00 0.00 O ATOM 352 CG2 THR A 24 6.398 0.101 -7.957 1.00 0.00 C ATOM 0 H THR A 24 4.822 -2.039 -8.007 1.00 0.00 H new ATOM 0 HA THR A 24 3.976 0.257 -9.240 1.00 0.00 H new ATOM 0 HB THR A 24 6.277 0.436 -10.052 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.615 -2.203 -8.933 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.473 0.270 -7.897 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.872 1.029 -7.735 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.110 -0.662 -7.233 1.00 0.00 H new ATOM 360 N SER A 25 4.361 -2.188 -11.382 1.00 0.00 N ATOM 361 CA SER A 25 4.131 -2.601 -12.762 1.00 0.00 C ATOM 362 C SER A 25 2.833 -2.016 -13.314 1.00 0.00 C ATOM 363 O SER A 25 2.691 -1.834 -14.522 1.00 0.00 O ATOM 364 CB SER A 25 4.089 -4.127 -12.853 1.00 0.00 C ATOM 365 OG SER A 25 5.037 -4.716 -11.980 1.00 0.00 O ATOM 0 H SER A 25 4.612 -2.950 -10.752 1.00 0.00 H new ATOM 0 HA SER A 25 4.956 -2.221 -13.364 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.089 -4.482 -12.602 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.291 -4.439 -13.878 1.00 0.00 H new ATOM 0 HG SER A 25 4.989 -5.692 -12.056 1.00 0.00 H new ATOM 371 N GLN A 26 1.886 -1.731 -12.426 1.00 0.00 N ATOM 372 CA GLN A 26 0.594 -1.187 -12.837 1.00 0.00 C ATOM 373 C GLN A 26 0.530 0.318 -12.598 1.00 0.00 C ATOM 374 O GLN A 26 -0.171 1.040 -13.308 1.00 0.00 O ATOM 375 CB GLN A 26 -0.546 -1.876 -12.080 1.00 0.00 C ATOM 376 CG GLN A 26 -0.247 -3.315 -11.690 1.00 0.00 C ATOM 377 CD GLN A 26 -0.354 -4.273 -12.861 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.878 -3.922 -13.918 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.145 -5.489 -12.677 1.00 0.00 N ATOM 0 H GLN A 26 1.987 -1.867 -11.420 1.00 0.00 H new ATOM 0 HA GLN A 26 0.481 -1.376 -13.905 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.768 -1.304 -11.179 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.443 -1.857 -12.699 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.757 -3.372 -11.270 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.938 -3.626 -10.907 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.570 -5.736 -11.783 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.103 -6.177 -13.429 1.00 0.00 H new ATOM 388 N GLY A 27 1.257 0.783 -11.589 1.00 0.00 N ATOM 389 CA GLY A 27 1.255 2.196 -11.259 1.00 0.00 C ATOM 390 C GLY A 27 0.949 2.439 -9.795 1.00 0.00 C ATOM 391 O GLY A 27 0.151 3.312 -9.455 1.00 0.00 O ATOM 0 H GLY A 27 1.849 0.205 -10.992 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.227 2.626 -11.502 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.516 2.710 -11.874 1.00 0.00 H new ATOM 395 N LEU A 28 1.596 1.667 -8.930 1.00 0.00 N ATOM 396 CA LEU A 28 1.386 1.782 -7.493 1.00 0.00 C ATOM 397 C LEU A 28 2.490 2.610 -6.844 1.00 0.00 C ATOM 398 O LEU A 28 2.953 2.297 -5.747 1.00 0.00 O ATOM 399 CB LEU A 28 1.330 0.391 -6.857 1.00 0.00 C ATOM 400 CG LEU A 28 0.006 0.041 -6.177 1.00 0.00 C ATOM 401 CD1 LEU A 28 -0.147 0.816 -4.879 1.00 0.00 C ATOM 402 CD2 LEU A 28 -1.162 0.322 -7.109 1.00 0.00 C ATOM 0 H LEU A 28 2.272 0.953 -9.200 1.00 0.00 H new ATOM 0 HA LEU A 28 0.436 2.290 -7.327 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.532 -0.352 -7.628 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.130 0.313 -6.121 1.00 0.00 H new ATOM 0 HG LEU A 28 0.009 -1.023 -5.943 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.095 0.554 -4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.673 0.565 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.129 1.885 -5.089 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.096 0.067 -6.609 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.169 1.379 -7.375 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.059 -0.279 -8.013 1.00 0.00 H new ATOM 414 N GLN A 29 2.893 3.678 -7.521 1.00 0.00 N ATOM 415 CA GLN A 29 3.921 4.570 -7.000 1.00 0.00 C ATOM 416 C GLN A 29 3.270 5.796 -6.372 1.00 0.00 C ATOM 417 O GLN A 29 3.787 6.370 -5.413 1.00 0.00 O ATOM 418 CB GLN A 29 4.888 4.994 -8.110 1.00 0.00 C ATOM 419 CG GLN A 29 5.057 3.955 -9.209 1.00 0.00 C ATOM 420 CD GLN A 29 6.243 4.242 -10.108 1.00 0.00 C ATOM 421 OE1 GLN A 29 6.086 4.493 -11.303 1.00 0.00 O ATOM 422 NE2 GLN A 29 7.441 4.202 -9.536 1.00 0.00 N ATOM 0 H GLN A 29 2.523 3.948 -8.433 1.00 0.00 H new ATOM 0 HA GLN A 29 4.491 4.037 -6.239 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.532 5.924 -8.554 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.862 5.204 -7.669 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.179 2.971 -8.757 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.150 3.919 -9.812 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.525 3.990 -8.542 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.277 4.383 -10.091 1.00 0.00 H new ATOM 431 N SER A 30 2.110 6.168 -6.904 1.00 0.00 N ATOM 432 CA SER A 30 1.343 7.287 -6.375 1.00 0.00 C ATOM 433 C SER A 30 0.114 6.772 -5.641 1.00 0.00 C ATOM 434 O SER A 30 -0.813 6.260 -6.261 1.00 0.00 O ATOM 435 CB SER A 30 0.922 8.229 -7.504 1.00 0.00 C ATOM 436 OG SER A 30 1.827 8.157 -8.593 1.00 0.00 O ATOM 0 H SER A 30 1.680 5.707 -7.706 1.00 0.00 H new ATOM 0 HA SER A 30 1.971 7.841 -5.677 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.081 7.970 -7.843 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.878 9.252 -7.131 1.00 0.00 H new ATOM 0 HG SER A 30 1.535 8.767 -9.302 1.00 0.00 H new ATOM 442 N ILE A 31 0.123 6.890 -4.314 1.00 0.00 N ATOM 443 CA ILE A 31 -0.978 6.391 -3.490 1.00 0.00 C ATOM 444 C ILE A 31 -2.342 6.744 -4.095 1.00 0.00 C ATOM 445 O ILE A 31 -3.324 6.030 -3.897 1.00 0.00 O ATOM 446 CB ILE A 31 -0.880 6.908 -2.033 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.614 5.951 -1.092 1.00 0.00 C ATOM 448 CG2 ILE A 31 -1.432 8.322 -1.896 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.684 5.061 -0.296 1.00 0.00 C ATOM 0 H ILE A 31 0.879 7.326 -3.787 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.890 5.305 -3.469 1.00 0.00 H new ATOM 0 HB ILE A 31 0.174 6.945 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.229 6.531 -0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.291 5.327 -1.676 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.345 8.648 -0.859 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.866 8.997 -2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.481 8.334 -2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.270 4.408 0.350 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.087 4.456 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.024 5.678 0.314 1.00 0.00 H new ATOM 461 N TYR A 32 -2.391 7.846 -4.833 1.00 0.00 N ATOM 462 CA TYR A 32 -3.627 8.275 -5.474 1.00 0.00 C ATOM 463 C TYR A 32 -4.145 7.199 -6.426 1.00 0.00 C ATOM 464 O TYR A 32 -5.338 7.142 -6.723 1.00 0.00 O ATOM 465 CB TYR A 32 -3.402 9.580 -6.239 1.00 0.00 C ATOM 466 CG TYR A 32 -3.655 10.820 -5.412 1.00 0.00 C ATOM 467 CD1 TYR A 32 -4.945 11.171 -5.034 1.00 0.00 C ATOM 468 CD2 TYR A 32 -2.606 11.637 -5.012 1.00 0.00 C ATOM 469 CE1 TYR A 32 -5.181 12.305 -4.278 1.00 0.00 C ATOM 470 CE2 TYR A 32 -2.835 12.772 -4.257 1.00 0.00 C ATOM 471 CZ TYR A 32 -4.123 13.100 -3.893 1.00 0.00 C ATOM 472 OH TYR A 32 -4.356 14.230 -3.141 1.00 0.00 O ATOM 0 H TYR A 32 -1.592 8.457 -5.002 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.373 8.441 -4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.376 9.603 -6.608 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.055 9.597 -7.112 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.775 10.549 -5.335 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.596 11.382 -5.295 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.189 12.566 -3.991 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.009 13.398 -3.954 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.505 14.679 -2.952 1.00 0.00 H new ATOM 482 N HIS A 33 -3.239 6.347 -6.897 1.00 0.00 N ATOM 483 CA HIS A 33 -3.600 5.279 -7.825 1.00 0.00 C ATOM 484 C HIS A 33 -4.213 4.080 -7.098 1.00 0.00 C ATOM 485 O HIS A 33 -4.810 3.207 -7.728 1.00 0.00 O ATOM 486 CB HIS A 33 -2.369 4.832 -8.616 1.00 0.00 C ATOM 487 CG HIS A 33 -2.689 4.325 -9.989 1.00 0.00 C ATOM 488 ND1 HIS A 33 -3.019 5.157 -11.040 1.00 0.00 N ATOM 489 CD2 HIS A 33 -2.726 3.065 -10.484 1.00 0.00 C ATOM 490 CE1 HIS A 33 -3.247 4.430 -12.120 1.00 0.00 C ATOM 491 NE2 HIS A 33 -3.075 3.158 -11.808 1.00 0.00 N ATOM 0 H HIS A 33 -2.249 6.375 -6.652 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.350 5.676 -8.509 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.677 5.670 -8.700 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.855 4.049 -8.059 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.519 2.156 -9.938 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.526 4.811 -13.091 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.184 2.371 -12.448 1.00 0.00 H new ATOM 500 N LEU A 34 -4.059 4.035 -5.777 1.00 0.00 N ATOM 501 CA LEU A 34 -4.599 2.934 -4.984 1.00 0.00 C ATOM 502 C LEU A 34 -5.685 3.410 -4.021 1.00 0.00 C ATOM 503 O LEU A 34 -6.271 2.608 -3.295 1.00 0.00 O ATOM 504 CB LEU A 34 -3.484 2.241 -4.194 1.00 0.00 C ATOM 505 CG LEU A 34 -2.315 3.139 -3.764 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.453 2.435 -2.729 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.473 3.531 -4.969 1.00 0.00 C ATOM 0 H LEU A 34 -3.567 4.745 -5.235 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.046 2.225 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.921 1.793 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.088 1.426 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.726 4.044 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.630 3.087 -2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.057 2.198 -1.853 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.053 1.514 -3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.649 4.167 -4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.074 2.633 -5.442 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.091 4.074 -5.684 1.00 0.00 H new ATOM 519 N GLN A 35 -5.954 4.711 -4.016 1.00 0.00 N ATOM 520 CA GLN A 35 -6.958 5.276 -3.126 1.00 0.00 C ATOM 521 C GLN A 35 -8.272 4.505 -3.204 1.00 0.00 C ATOM 522 O GLN A 35 -8.975 4.361 -2.203 1.00 0.00 O ATOM 523 CB GLN A 35 -7.199 6.746 -3.470 1.00 0.00 C ATOM 524 CG GLN A 35 -7.696 7.566 -2.294 1.00 0.00 C ATOM 525 CD GLN A 35 -6.878 8.822 -2.070 1.00 0.00 C ATOM 526 OE1 GLN A 35 -6.569 9.552 -3.012 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.521 9.082 -0.817 1.00 0.00 N ATOM 0 H GLN A 35 -5.491 5.392 -4.618 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.580 5.198 -2.107 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.271 7.182 -3.841 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.926 6.808 -4.280 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.737 7.841 -2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.669 6.954 -1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.799 8.450 -0.066 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.969 9.914 -0.606 1.00 0.00 H new ATOM 536 N ASN A 36 -8.606 4.022 -4.395 1.00 0.00 N ATOM 537 CA ASN A 36 -9.852 3.291 -4.596 1.00 0.00 C ATOM 538 C ASN A 36 -9.608 1.800 -4.821 1.00 0.00 C ATOM 539 O ASN A 36 -10.498 1.083 -5.278 1.00 0.00 O ATOM 540 CB ASN A 36 -10.616 3.874 -5.786 1.00 0.00 C ATOM 541 CG ASN A 36 -11.708 4.832 -5.359 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.784 4.416 -4.929 1.00 0.00 O ATOM 543 ND2 ASN A 36 -11.435 6.126 -5.479 1.00 0.00 N ATOM 0 H ASN A 36 -8.034 4.123 -5.234 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.445 3.399 -3.688 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.918 4.393 -6.443 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.055 3.062 -6.365 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -12.131 6.821 -5.210 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.529 6.425 -5.840 1.00 0.00 H new ATOM 550 N LEU A 37 -8.407 1.330 -4.492 1.00 0.00 N ATOM 551 CA LEU A 37 -8.076 -0.081 -4.655 1.00 0.00 C ATOM 552 C LEU A 37 -8.523 -0.887 -3.437 1.00 0.00 C ATOM 553 O LEU A 37 -8.676 -0.344 -2.343 1.00 0.00 O ATOM 554 CB LEU A 37 -6.573 -0.256 -4.872 1.00 0.00 C ATOM 555 CG LEU A 37 -6.169 -1.579 -5.525 1.00 0.00 C ATOM 556 CD1 LEU A 37 -6.754 -1.679 -6.924 1.00 0.00 C ATOM 557 CD2 LEU A 37 -4.655 -1.716 -5.570 1.00 0.00 C ATOM 0 H LEU A 37 -7.652 1.902 -4.113 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.606 -0.453 -5.532 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -6.212 0.564 -5.492 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.069 -0.173 -3.909 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.568 -2.395 -4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.458 -2.626 -7.375 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.841 -1.628 -6.868 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.383 -0.855 -7.533 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.389 -2.664 -6.038 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.232 -0.894 -6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.257 -1.688 -4.556 1.00 0.00 H new ATOM 569 N THR A 38 -8.737 -2.184 -3.637 1.00 0.00 N ATOM 570 CA THR A 38 -9.161 -3.068 -2.554 1.00 0.00 C ATOM 571 C THR A 38 -8.462 -4.413 -2.640 1.00 0.00 C ATOM 572 O THR A 38 -7.774 -4.709 -3.616 1.00 0.00 O ATOM 573 CB THR A 38 -10.674 -3.294 -2.604 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.271 -2.484 -3.601 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.362 -2.996 -1.291 1.00 0.00 C ATOM 0 H THR A 38 -8.624 -2.647 -4.539 1.00 0.00 H new ATOM 0 HA THR A 38 -8.892 -2.584 -1.615 1.00 0.00 H new ATOM 0 HB THR A 38 -10.803 -4.352 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.238 -2.645 -3.618 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.432 -3.176 -1.392 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.957 -3.643 -0.513 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.193 -1.954 -1.020 1.00 0.00 H new ATOM 583 N ILE A 39 -8.690 -5.248 -1.635 1.00 0.00 N ATOM 584 CA ILE A 39 -8.143 -6.591 -1.634 1.00 0.00 C ATOM 585 C ILE A 39 -8.613 -7.332 -2.872 1.00 0.00 C ATOM 586 O ILE A 39 -7.877 -8.123 -3.462 1.00 0.00 O ATOM 587 CB ILE A 39 -8.578 -7.375 -0.387 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.937 -8.764 -0.380 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.093 -7.486 -0.331 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.440 -8.739 -0.593 1.00 0.00 C ATOM 0 H ILE A 39 -9.249 -5.017 -0.814 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.056 -6.510 -1.629 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.240 -6.835 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.152 -9.250 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.397 -9.371 -1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.384 -8.044 0.559 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.530 -6.488 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.453 -8.005 -1.219 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.053 -9.758 -0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.217 -8.282 -1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.969 -8.159 0.201 1.00 0.00 H new ATOM 602 N GLU A 40 -9.844 -7.041 -3.272 1.00 0.00 N ATOM 603 CA GLU A 40 -10.431 -7.664 -4.446 1.00 0.00 C ATOM 604 C GLU A 40 -9.587 -7.382 -5.685 1.00 0.00 C ATOM 605 O GLU A 40 -9.413 -8.250 -6.541 1.00 0.00 O ATOM 606 CB GLU A 40 -11.867 -7.177 -4.660 1.00 0.00 C ATOM 607 CG GLU A 40 -12.033 -5.670 -4.552 1.00 0.00 C ATOM 608 CD GLU A 40 -12.851 -5.090 -5.689 1.00 0.00 C ATOM 609 OE1 GLU A 40 -12.701 -5.568 -6.833 1.00 0.00 O ATOM 610 OE2 GLU A 40 -13.641 -4.156 -5.437 1.00 0.00 O ATOM 0 H GLU A 40 -10.455 -6.376 -2.798 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.454 -8.741 -4.280 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.206 -7.500 -5.644 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.515 -7.657 -3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.513 -5.428 -3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -11.050 -5.200 -4.540 1.00 0.00 H new ATOM 617 N ASP A 41 -9.071 -6.161 -5.779 1.00 0.00 N ATOM 618 CA ASP A 41 -8.229 -5.772 -6.903 1.00 0.00 C ATOM 619 C ASP A 41 -6.777 -6.158 -6.645 1.00 0.00 C ATOM 620 O ASP A 41 -6.039 -6.496 -7.570 1.00 0.00 O ATOM 621 CB ASP A 41 -8.337 -4.267 -7.155 1.00 0.00 C ATOM 622 CG ASP A 41 -9.665 -3.877 -7.774 1.00 0.00 C ATOM 623 OD1 ASP A 41 -9.827 -4.062 -8.998 1.00 0.00 O ATOM 624 OD2 ASP A 41 -10.543 -3.384 -7.034 1.00 0.00 O ATOM 0 H ASP A 41 -9.222 -5.424 -5.090 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.577 -6.302 -7.790 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.208 -3.734 -6.213 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.527 -3.953 -7.813 1.00 0.00 H new ATOM 629 N LEU A 42 -6.378 -6.112 -5.377 1.00 0.00 N ATOM 630 CA LEU A 42 -5.019 -6.467 -4.987 1.00 0.00 C ATOM 631 C LEU A 42 -4.651 -7.838 -5.539 1.00 0.00 C ATOM 632 O LEU A 42 -3.566 -8.029 -6.087 1.00 0.00 O ATOM 633 CB LEU A 42 -4.881 -6.467 -3.456 1.00 0.00 C ATOM 634 CG LEU A 42 -4.966 -5.101 -2.738 1.00 0.00 C ATOM 635 CD1 LEU A 42 -3.769 -4.918 -1.822 1.00 0.00 C ATOM 636 CD2 LEU A 42 -5.060 -3.930 -3.713 1.00 0.00 C ATOM 0 H LEU A 42 -6.979 -5.832 -4.602 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.338 -5.723 -5.402 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.658 -7.112 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.923 -6.922 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.884 -5.105 -2.151 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.839 -3.952 -1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.756 -5.713 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.852 -4.957 -2.410 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.117 -2.996 -3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.177 -3.917 -4.352 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.953 -4.040 -4.329 1.00 0.00 H new ATOM 648 N GLY A 43 -5.570 -8.787 -5.396 1.00 0.00 N ATOM 649 CA GLY A 43 -5.339 -10.126 -5.903 1.00 0.00 C ATOM 650 C GLY A 43 -5.530 -10.223 -7.408 1.00 0.00 C ATOM 651 O GLY A 43 -5.369 -11.296 -7.988 1.00 0.00 O ATOM 0 H GLY A 43 -6.471 -8.652 -4.938 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.326 -10.437 -5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.019 -10.820 -5.409 1.00 0.00 H new ATOM 655 N ALA A 44 -5.878 -9.104 -8.040 1.00 0.00 N ATOM 656 CA ALA A 44 -6.065 -9.073 -9.485 1.00 0.00 C ATOM 657 C ALA A 44 -4.732 -8.848 -10.184 1.00 0.00 C ATOM 658 O ALA A 44 -4.485 -9.379 -11.267 1.00 0.00 O ATOM 659 CB ALA A 44 -7.061 -7.988 -9.870 1.00 0.00 C ATOM 0 H ALA A 44 -6.035 -8.210 -7.574 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.466 -10.035 -9.805 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.189 -7.979 -10.952 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -8.020 -8.189 -9.393 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.688 -7.018 -9.540 1.00 0.00 H new ATOM 665 N LEU A 45 -3.865 -8.076 -9.536 1.00 0.00 N ATOM 666 CA LEU A 45 -2.545 -7.781 -10.071 1.00 0.00 C ATOM 667 C LEU A 45 -1.712 -9.052 -10.252 1.00 0.00 C ATOM 668 O LEU A 45 -0.694 -9.039 -10.943 1.00 0.00 O ATOM 669 CB LEU A 45 -1.824 -6.819 -9.132 1.00 0.00 C ATOM 670 CG LEU A 45 -2.314 -5.373 -9.188 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.810 -5.299 -8.928 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.557 -4.523 -8.185 1.00 0.00 C ATOM 0 H LEU A 45 -4.057 -7.642 -8.633 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.669 -7.324 -11.053 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.931 -7.184 -8.110 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.760 -6.835 -9.367 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.125 -4.984 -10.189 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.136 -4.260 -8.973 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.340 -5.879 -9.684 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.028 -5.705 -7.940 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.916 -3.495 -8.235 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.718 -4.915 -7.181 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.492 -4.547 -8.417 1.00 0.00 H new ATOM 684 N LYS A 46 -2.154 -10.150 -9.636 1.00 0.00 N ATOM 685 CA LYS A 46 -1.435 -11.424 -9.715 1.00 0.00 C ATOM 686 C LYS A 46 -0.206 -11.417 -8.814 1.00 0.00 C ATOM 687 O LYS A 46 0.695 -12.242 -8.966 1.00 0.00 O ATOM 688 CB LYS A 46 -1.022 -11.729 -11.157 1.00 0.00 C ATOM 689 CG LYS A 46 -2.002 -11.206 -12.190 1.00 0.00 C ATOM 690 CD LYS A 46 -2.404 -12.289 -13.178 1.00 0.00 C ATOM 691 CE LYS A 46 -3.624 -11.879 -13.987 1.00 0.00 C ATOM 692 NZ LYS A 46 -3.251 -11.385 -15.341 1.00 0.00 N ATOM 0 H LYS A 46 -3.006 -10.183 -9.077 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.113 -12.205 -9.371 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.041 -11.294 -11.345 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.921 -12.808 -11.277 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.890 -10.822 -11.688 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.554 -10.370 -12.728 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.572 -12.496 -13.851 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.616 -13.213 -12.640 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.298 -12.730 -14.084 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.169 -11.100 -13.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.110 -11.115 -15.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.628 -10.557 -15.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.754 -12.137 -15.860 1.00 0.00 H new ATOM 706 N ILE A 47 -0.182 -10.483 -7.874 1.00 0.00 N ATOM 707 CA ILE A 47 0.921 -10.373 -6.927 1.00 0.00 C ATOM 708 C ILE A 47 0.702 -11.308 -5.742 1.00 0.00 C ATOM 709 O ILE A 47 -0.416 -11.431 -5.241 1.00 0.00 O ATOM 710 CB ILE A 47 1.078 -8.928 -6.412 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.841 -7.930 -7.545 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.456 -8.722 -5.807 1.00 0.00 C ATOM 713 CD1 ILE A 47 0.933 -6.486 -7.105 1.00 0.00 C ATOM 0 H ILE A 47 -0.917 -9.787 -7.746 1.00 0.00 H new ATOM 0 HA ILE A 47 1.832 -10.657 -7.454 1.00 0.00 H new ATOM 0 HB ILE A 47 0.332 -8.758 -5.636 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.571 -8.108 -8.334 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.144 -8.108 -7.976 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.547 -7.696 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.594 -9.410 -4.973 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.218 -8.911 -6.564 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.754 -5.833 -7.959 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.185 -6.291 -6.337 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.927 -6.291 -6.701 1.00 0.00 H new ATOM 725 N PRO A 48 1.764 -11.995 -5.281 1.00 0.00 N ATOM 726 CA PRO A 48 1.676 -12.924 -4.154 1.00 0.00 C ATOM 727 C PRO A 48 0.750 -12.420 -3.051 1.00 0.00 C ATOM 728 O PRO A 48 0.745 -11.234 -2.724 1.00 0.00 O ATOM 729 CB PRO A 48 3.118 -12.989 -3.665 1.00 0.00 C ATOM 730 CG PRO A 48 3.934 -12.813 -4.902 1.00 0.00 C ATOM 731 CD PRO A 48 3.137 -11.915 -5.817 1.00 0.00 C ATOM 0 HA PRO A 48 1.258 -13.889 -4.440 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.327 -12.206 -2.936 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.331 -13.941 -3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.902 -12.369 -4.669 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.131 -13.774 -5.377 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.514 -10.892 -5.801 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.183 -12.256 -6.851 1.00 0.00 H new ATOM 739 N GLU A 49 -0.043 -13.329 -2.491 1.00 0.00 N ATOM 740 CA GLU A 49 -0.991 -12.973 -1.442 1.00 0.00 C ATOM 741 C GLU A 49 -0.377 -13.140 -0.055 1.00 0.00 C ATOM 742 O GLU A 49 -1.094 -13.286 0.935 1.00 0.00 O ATOM 743 CB GLU A 49 -2.252 -13.830 -1.559 1.00 0.00 C ATOM 744 CG GLU A 49 -2.023 -15.298 -1.237 1.00 0.00 C ATOM 745 CD GLU A 49 -1.935 -16.160 -2.482 1.00 0.00 C ATOM 746 OE1 GLU A 49 -2.997 -16.561 -3.002 1.00 0.00 O ATOM 747 OE2 GLU A 49 -0.805 -16.435 -2.936 1.00 0.00 O ATOM 0 H GLU A 49 -0.047 -14.317 -2.746 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.253 -11.923 -1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -3.014 -13.434 -0.887 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.645 -13.746 -2.572 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.103 -15.401 -0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.835 -15.659 -0.606 1.00 0.00 H new ATOM 754 N GLN A 50 0.950 -13.111 0.014 1.00 0.00 N ATOM 755 CA GLN A 50 1.647 -13.244 1.287 1.00 0.00 C ATOM 756 C GLN A 50 1.161 -12.189 2.275 1.00 0.00 C ATOM 757 O GLN A 50 1.047 -12.448 3.473 1.00 0.00 O ATOM 758 CB GLN A 50 3.158 -13.112 1.085 1.00 0.00 C ATOM 759 CG GLN A 50 3.670 -13.817 -0.160 1.00 0.00 C ATOM 760 CD GLN A 50 5.099 -14.294 -0.014 1.00 0.00 C ATOM 761 OE1 GLN A 50 5.500 -14.780 1.044 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.874 -14.157 -1.080 1.00 0.00 N ATOM 0 H GLN A 50 1.562 -12.997 -0.794 1.00 0.00 H new ATOM 0 HA GLN A 50 1.430 -14.232 1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.417 -12.055 1.026 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.669 -13.517 1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.027 -14.669 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.603 -13.139 -1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.497 -13.748 -1.935 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.847 -14.460 -1.045 1.00 0.00 H new ATOM 771 N TYR A 51 0.871 -11.000 1.758 1.00 0.00 N ATOM 772 CA TYR A 51 0.385 -9.901 2.586 1.00 0.00 C ATOM 773 C TYR A 51 -0.710 -9.129 1.857 1.00 0.00 C ATOM 774 O TYR A 51 -0.888 -7.930 2.071 1.00 0.00 O ATOM 775 CB TYR A 51 1.529 -8.952 2.958 1.00 0.00 C ATOM 776 CG TYR A 51 2.886 -9.618 3.032 1.00 0.00 C ATOM 777 CD1 TYR A 51 3.124 -10.659 3.921 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.929 -9.205 2.212 1.00 0.00 C ATOM 779 CE1 TYR A 51 4.361 -11.269 3.990 1.00 0.00 C ATOM 780 CE2 TYR A 51 5.169 -9.810 2.276 1.00 0.00 C ATOM 781 CZ TYR A 51 5.381 -10.842 3.165 1.00 0.00 C ATOM 782 OH TYR A 51 6.614 -11.446 3.233 1.00 0.00 O ATOM 0 H TYR A 51 0.964 -10.772 0.768 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.028 -10.326 3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.571 -8.146 2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.308 -8.494 3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 51 2.328 -10.997 4.569 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.767 -8.398 1.513 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.529 -12.077 4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.969 -9.476 1.632 1.00 0.00 H new ATOM 0 HH TYR A 51 7.219 -11.028 2.585 1.00 0.00 H new ATOM 792 N ARG A 52 -1.434 -9.825 0.986 1.00 0.00 N ATOM 793 CA ARG A 52 -2.507 -9.211 0.213 1.00 0.00 C ATOM 794 C ARG A 52 -3.438 -8.404 1.112 1.00 0.00 C ATOM 795 O ARG A 52 -3.623 -7.203 0.911 1.00 0.00 O ATOM 796 CB ARG A 52 -3.301 -10.291 -0.523 1.00 0.00 C ATOM 797 CG ARG A 52 -3.598 -9.951 -1.975 1.00 0.00 C ATOM 798 CD ARG A 52 -3.762 -11.208 -2.811 1.00 0.00 C ATOM 799 NE ARG A 52 -4.862 -12.041 -2.336 1.00 0.00 N ATOM 800 CZ ARG A 52 -5.438 -12.988 -3.068 1.00 0.00 C ATOM 801 NH1 ARG A 52 -5.019 -13.219 -4.305 1.00 0.00 N ATOM 802 NH2 ARG A 52 -6.435 -13.704 -2.566 1.00 0.00 N ATOM 0 H ARG A 52 -1.296 -10.818 0.798 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.060 -8.531 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.744 -11.227 -0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.242 -10.458 0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.507 -9.352 -2.032 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.789 -9.344 -2.382 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.939 -10.932 -3.850 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.836 -11.782 -2.787 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.208 -11.887 -1.389 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.254 -12.669 -4.695 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.462 -13.946 -4.866 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.761 -13.528 -1.616 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -6.876 -14.431 -3.130 1.00 0.00 H new ATOM 816 N MET A 53 -4.024 -9.069 2.102 1.00 0.00 N ATOM 817 CA MET A 53 -4.940 -8.413 3.027 1.00 0.00 C ATOM 818 C MET A 53 -4.272 -7.220 3.703 1.00 0.00 C ATOM 819 O MET A 53 -4.855 -6.139 3.791 1.00 0.00 O ATOM 820 CB MET A 53 -5.432 -9.403 4.085 1.00 0.00 C ATOM 821 CG MET A 53 -4.326 -10.256 4.685 1.00 0.00 C ATOM 822 SD MET A 53 -4.729 -12.012 4.692 1.00 0.00 S ATOM 823 CE MET A 53 -6.161 -12.029 5.768 1.00 0.00 C ATOM 0 H MET A 53 -3.881 -10.062 2.284 1.00 0.00 H new ATOM 0 HA MET A 53 -5.794 -8.052 2.454 1.00 0.00 H new ATOM 0 HB2 MET A 53 -5.927 -8.851 4.884 1.00 0.00 H new ATOM 0 HB3 MET A 53 -6.181 -10.057 3.638 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.406 -10.101 4.121 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.133 -9.928 5.706 1.00 0.00 H new ATOM 0 HE1 MET A 53 -6.451 -13.060 5.971 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.918 -11.529 6.706 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.987 -11.508 5.283 1.00 0.00 H new ATOM 833 N THR A 54 -3.049 -7.422 4.181 1.00 0.00 N ATOM 834 CA THR A 54 -2.303 -6.357 4.842 1.00 0.00 C ATOM 835 C THR A 54 -2.284 -5.098 3.982 1.00 0.00 C ATOM 836 O THR A 54 -2.607 -4.005 4.451 1.00 0.00 O ATOM 837 CB THR A 54 -0.870 -6.814 5.131 1.00 0.00 C ATOM 838 OG1 THR A 54 -0.863 -7.876 6.069 1.00 0.00 O ATOM 839 CG2 THR A 54 0.016 -5.713 5.673 1.00 0.00 C ATOM 0 H THR A 54 -2.554 -8.312 4.123 1.00 0.00 H new ATOM 0 HA THR A 54 -2.800 -6.126 5.784 1.00 0.00 H new ATOM 0 HB THR A 54 -0.470 -7.134 4.169 1.00 0.00 H new ATOM 0 HG1 THR A 54 0.061 -8.156 6.240 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.016 -6.107 5.855 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.072 -4.901 4.948 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.401 -5.337 6.607 1.00 0.00 H new ATOM 847 N ILE A 55 -1.911 -5.262 2.717 1.00 0.00 N ATOM 848 CA ILE A 55 -1.859 -4.141 1.790 1.00 0.00 C ATOM 849 C ILE A 55 -3.218 -3.454 1.703 1.00 0.00 C ATOM 850 O ILE A 55 -3.323 -2.242 1.891 1.00 0.00 O ATOM 851 CB ILE A 55 -1.417 -4.583 0.384 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.100 -5.357 0.461 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.273 -3.375 -0.528 1.00 0.00 C ATOM 854 CD1 ILE A 55 -0.035 -6.536 -0.484 1.00 0.00 C ATOM 0 H ILE A 55 -1.641 -6.159 2.313 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.120 -3.439 2.176 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.180 -5.240 -0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.724 -4.679 0.240 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.044 -5.712 1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.960 -3.703 -1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.230 -2.859 -0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.526 -2.696 -0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 55 0.927 -7.037 -0.375 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -0.837 -7.235 -0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.147 -6.186 -1.510 1.00 0.00 H new ATOM 866 N TRP A 56 -4.260 -4.239 1.445 1.00 0.00 N ATOM 867 CA TRP A 56 -5.614 -3.713 1.377 1.00 0.00 C ATOM 868 C TRP A 56 -5.931 -2.909 2.638 1.00 0.00 C ATOM 869 O TRP A 56 -6.428 -1.788 2.561 1.00 0.00 O ATOM 870 CB TRP A 56 -6.606 -4.869 1.198 1.00 0.00 C ATOM 871 CG TRP A 56 -8.029 -4.522 1.518 1.00 0.00 C ATOM 872 CD1 TRP A 56 -8.693 -3.380 1.181 1.00 0.00 C ATOM 873 CD2 TRP A 56 -8.955 -5.326 2.251 1.00 0.00 C ATOM 874 NE1 TRP A 56 -9.982 -3.430 1.657 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.164 -4.614 2.315 1.00 0.00 C ATOM 876 CE3 TRP A 56 -8.878 -6.583 2.853 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.289 -5.112 2.958 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -9.997 -7.082 3.495 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.190 -6.347 3.542 1.00 0.00 C ATOM 0 H TRP A 56 -4.189 -5.243 1.280 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.701 -3.044 0.521 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.554 -5.220 0.167 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.296 -5.699 1.833 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.269 -2.558 0.623 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -10.687 -2.702 1.538 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -7.962 -7.155 2.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.208 -4.547 2.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -9.951 -8.052 3.967 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -12.048 -6.763 4.049 1.00 0.00 H new ATOM 890 N ARG A 57 -5.621 -3.488 3.794 1.00 0.00 N ATOM 891 CA ARG A 57 -5.853 -2.821 5.073 1.00 0.00 C ATOM 892 C ARG A 57 -5.282 -1.410 5.053 1.00 0.00 C ATOM 893 O ARG A 57 -5.911 -0.464 5.528 1.00 0.00 O ATOM 894 CB ARG A 57 -5.220 -3.622 6.213 1.00 0.00 C ATOM 895 CG ARG A 57 -5.650 -5.079 6.247 1.00 0.00 C ATOM 896 CD ARG A 57 -6.536 -5.370 7.447 1.00 0.00 C ATOM 897 NE ARG A 57 -7.237 -6.644 7.315 1.00 0.00 N ATOM 898 CZ ARG A 57 -8.279 -6.991 8.063 1.00 0.00 C ATOM 899 NH1 ARG A 57 -8.738 -6.161 8.990 1.00 0.00 N ATOM 900 NH2 ARG A 57 -8.864 -8.167 7.884 1.00 0.00 N ATOM 0 H ARG A 57 -5.208 -4.418 3.872 1.00 0.00 H new ATOM 0 HA ARG A 57 -6.929 -2.761 5.236 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -4.135 -3.575 6.120 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.479 -3.153 7.162 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.186 -5.323 5.330 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -4.768 -5.719 6.281 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -5.928 -5.383 8.352 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.263 -4.567 7.564 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.909 -7.304 6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.291 -5.255 9.130 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.538 -6.429 9.563 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.514 -8.807 7.171 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.664 -8.432 8.459 1.00 0.00 H new ATOM 914 N GLY A 58 -4.088 -1.275 4.494 1.00 0.00 N ATOM 915 CA GLY A 58 -3.466 0.027 4.384 1.00 0.00 C ATOM 916 C GLY A 58 -4.059 0.840 3.251 1.00 0.00 C ATOM 917 O GLY A 58 -3.971 2.068 3.247 1.00 0.00 O ATOM 0 H GLY A 58 -3.539 -2.046 4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.588 0.568 5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.395 -0.094 4.222 1.00 0.00 H new ATOM 921 N LEU A 59 -4.673 0.152 2.290 1.00 0.00 N ATOM 922 CA LEU A 59 -5.289 0.818 1.151 1.00 0.00 C ATOM 923 C LEU A 59 -6.709 1.265 1.481 1.00 0.00 C ATOM 924 O LEU A 59 -7.237 2.194 0.874 1.00 0.00 O ATOM 925 CB LEU A 59 -5.282 -0.090 -0.069 1.00 0.00 C ATOM 926 CG LEU A 59 -4.407 0.414 -1.210 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.018 0.747 -0.691 1.00 0.00 C ATOM 928 CD2 LEU A 59 -4.326 -0.620 -2.320 1.00 0.00 C ATOM 0 H LEU A 59 -4.755 -0.865 2.280 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.701 1.707 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.938 -1.080 0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.304 -0.203 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.856 1.319 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.399 1.106 -1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.091 1.520 0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.566 -0.147 -0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.697 -0.241 -3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.897 -1.542 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.326 -0.820 -2.705 1.00 0.00 H new ATOM 940 N GLN A 60 -7.332 0.598 2.442 1.00 0.00 N ATOM 941 CA GLN A 60 -8.632 1.037 2.916 1.00 0.00 C ATOM 942 C GLN A 60 -8.455 2.298 3.768 1.00 0.00 C ATOM 943 O GLN A 60 -9.421 2.997 4.069 1.00 0.00 O ATOM 944 CB GLN A 60 -9.332 -0.064 3.719 1.00 0.00 C ATOM 945 CG GLN A 60 -8.470 -0.674 4.812 1.00 0.00 C ATOM 946 CD GLN A 60 -9.220 -1.699 5.639 1.00 0.00 C ATOM 947 OE1 GLN A 60 -9.745 -1.387 6.709 1.00 0.00 O ATOM 948 NE2 GLN A 60 -9.277 -2.931 5.146 1.00 0.00 N ATOM 0 H GLN A 60 -6.964 -0.235 2.901 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.264 1.263 2.057 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.235 0.347 4.170 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.647 -0.853 3.036 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.596 -1.145 4.361 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.104 0.118 5.466 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.828 -3.145 4.256 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.770 -3.663 5.658 1.00 0.00 H new ATOM 957 N ASP A 61 -7.194 2.602 4.112 1.00 0.00 N ATOM 958 CA ASP A 61 -6.865 3.788 4.880 1.00 0.00 C ATOM 959 C ASP A 61 -6.831 5.015 3.973 1.00 0.00 C ATOM 960 O ASP A 61 -7.278 6.094 4.359 1.00 0.00 O ATOM 961 CB ASP A 61 -5.511 3.601 5.569 1.00 0.00 C ATOM 962 CG ASP A 61 -5.592 3.804 7.068 1.00 0.00 C ATOM 963 OD1 ASP A 61 -6.687 3.602 7.636 1.00 0.00 O ATOM 964 OD2 ASP A 61 -4.563 4.165 7.676 1.00 0.00 O ATOM 0 H ASP A 61 -6.387 2.030 3.862 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.632 3.941 5.639 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.136 2.599 5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.792 4.304 5.148 1.00 0.00 H new