USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 331 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 69 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 75 LYS NZ :NH3+ -178:sc= 0.131 (180deg=0.13) USER MOD Set 2.1: A 66 ASN : amide:sc= -5.65! C(o=-46!,f=-48!) USER MOD Set 2.2: A 78 ASN : amide:sc= -40.8! C(o=-46!,f=-60!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.105! USER MOD Single : A 13 GLN : amide:sc= -0.296 K(o=-0.3,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -12.1! C(o=-12!,f=-17!) USER MOD Single : A 19 SER OG : rot 47:sc= 0.0297 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0.116 X(o=0.12,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot -14:sc= 0.122 USER MOD Single : A 63 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.129) USER MOD Single : A 64 SER OG : rot 180:sc=-0.00488 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 176:sc= -2.68! (180deg=-2.91!) USER MOD Single : A 79 HIS : no HE2:sc= -18.6! C(o=-19!,f=-19!) USER MOD Single : A 80 THR OG1 : rot -49:sc= -0.644! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.72 F(o=-3.2!,f=-1.7) USER MOD Single : A 84 CYS SG : rot 5:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 1.610 9.484 0.030 1.00 0.00 N ATOM 124 CA CYS A 10 1.840 8.048 -0.128 1.00 0.00 C ATOM 125 C CYS A 10 2.434 7.719 -1.497 1.00 0.00 C ATOM 126 O CYS A 10 1.793 7.921 -2.527 1.00 0.00 O ATOM 127 CB CYS A 10 0.527 7.286 0.059 1.00 0.00 C ATOM 128 SG CYS A 10 0.737 5.560 0.598 1.00 0.00 S ATOM 0 HA CYS A 10 2.557 7.741 0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.084 7.812 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.024 7.297 -0.882 1.00 0.00 H new ATOM 133 N THR A 11 3.657 7.196 -1.499 1.00 0.00 N ATOM 134 CA THR A 11 4.327 6.827 -2.739 1.00 0.00 C ATOM 135 C THR A 11 5.631 6.111 -2.446 1.00 0.00 C ATOM 136 O THR A 11 5.925 5.782 -1.300 1.00 0.00 O ATOM 137 CB THR A 11 4.600 8.062 -3.596 1.00 0.00 C ATOM 138 OG1 THR A 11 5.240 7.698 -4.807 1.00 0.00 O ATOM 139 CG2 THR A 11 5.474 9.086 -2.905 1.00 0.00 C ATOM 0 H THR A 11 4.203 7.019 -0.656 1.00 0.00 H new ATOM 0 HA THR A 11 3.668 6.156 -3.290 1.00 0.00 H new ATOM 0 HB THR A 11 3.623 8.508 -3.783 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.405 8.501 -5.344 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.629 9.938 -3.567 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.987 9.422 -1.990 1.00 0.00 H new ATOM 0 HG23 THR A 11 6.436 8.637 -2.660 1.00 0.00 H new ATOM 147 N LEU A 12 6.412 5.874 -3.486 1.00 0.00 N ATOM 148 CA LEU A 12 7.686 5.198 -3.330 1.00 0.00 C ATOM 149 C LEU A 12 8.789 6.184 -3.038 1.00 0.00 C ATOM 150 O LEU A 12 8.894 7.230 -3.678 1.00 0.00 O ATOM 151 CB LEU A 12 8.025 4.409 -4.580 1.00 0.00 C ATOM 152 CG LEU A 12 7.187 3.160 -4.774 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.743 3.452 -4.416 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.310 2.672 -6.208 1.00 0.00 C ATOM 0 H LEU A 12 6.186 6.139 -4.445 1.00 0.00 H new ATOM 0 HA LEU A 12 7.598 4.513 -2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.900 5.055 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.077 4.125 -4.543 1.00 0.00 H new ATOM 0 HG LEU A 12 7.549 2.370 -4.116 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.144 2.552 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.683 3.769 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.362 4.246 -5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.706 1.775 -6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.960 3.449 -6.888 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.353 2.442 -6.426 1.00 0.00 H new ATOM 166 N GLN A 13 9.615 5.842 -2.071 1.00 0.00 N ATOM 167 CA GLN A 13 10.719 6.702 -1.701 1.00 0.00 C ATOM 168 C GLN A 13 12.014 6.163 -2.233 1.00 0.00 C ATOM 169 O GLN A 13 12.991 5.989 -1.506 1.00 0.00 O ATOM 170 CB GLN A 13 10.800 6.867 -0.212 1.00 0.00 C ATOM 171 CG GLN A 13 9.943 8.009 0.283 1.00 0.00 C ATOM 172 CD GLN A 13 10.694 8.966 1.186 1.00 0.00 C ATOM 173 OE1 GLN A 13 11.794 8.668 1.650 1.00 0.00 O ATOM 174 NE2 GLN A 13 10.101 10.127 1.436 1.00 0.00 N ATOM 0 H GLN A 13 9.544 4.980 -1.530 1.00 0.00 H new ATOM 0 HA GLN A 13 10.540 7.681 -2.145 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.485 5.942 0.272 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.837 7.041 0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.550 8.558 -0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.087 7.605 0.823 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.188 10.331 1.029 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.558 10.815 2.035 1.00 0.00 H new ATOM 183 N GLU A 14 11.974 5.892 -3.512 1.00 0.00 N ATOM 184 CA GLU A 14 13.109 5.344 -4.240 1.00 0.00 C ATOM 185 C GLU A 14 14.278 5.113 -3.319 1.00 0.00 C ATOM 186 O GLU A 14 14.801 6.031 -2.687 1.00 0.00 O ATOM 187 CB GLU A 14 13.535 6.238 -5.388 1.00 0.00 C ATOM 188 CG GLU A 14 14.635 5.628 -6.244 1.00 0.00 C ATOM 189 CD GLU A 14 15.252 6.634 -7.198 1.00 0.00 C ATOM 190 OE1 GLU A 14 14.525 7.539 -7.660 1.00 0.00 O ATOM 191 OE2 GLU A 14 16.462 6.515 -7.485 1.00 0.00 O ATOM 0 H GLU A 14 11.148 6.044 -4.091 1.00 0.00 H new ATOM 0 HA GLU A 14 12.784 4.390 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.670 6.450 -6.016 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.880 7.192 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.412 5.222 -5.597 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.227 4.794 -6.814 1.00 0.00 H new ATOM 198 N ASN A 15 14.656 3.870 -3.244 1.00 0.00 N ATOM 199 CA ASN A 15 15.740 3.448 -2.392 1.00 0.00 C ATOM 200 C ASN A 15 17.054 4.130 -2.735 1.00 0.00 C ATOM 201 O ASN A 15 17.704 3.791 -3.723 1.00 0.00 O ATOM 202 CB ASN A 15 15.899 1.943 -2.453 1.00 0.00 C ATOM 203 CG ASN A 15 16.013 1.337 -1.076 1.00 0.00 C ATOM 204 OD1 ASN A 15 17.109 1.170 -0.543 1.00 0.00 O ATOM 205 ND2 ASN A 15 14.874 1.009 -0.493 1.00 0.00 N ATOM 0 H ASN A 15 14.222 3.114 -3.773 1.00 0.00 H new ATOM 0 HA ASN A 15 15.482 3.747 -1.376 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.045 1.508 -2.972 1.00 0.00 H new ATOM 0 HB3 ASN A 15 16.787 1.694 -3.035 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.879 0.598 0.440 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.990 1.167 -0.976 1.00 0.00 H new ATOM 212 N PRO A 16 17.491 5.068 -1.881 1.00 0.00 N ATOM 213 CA PRO A 16 18.757 5.757 -2.047 1.00 0.00 C ATOM 214 C PRO A 16 19.864 4.900 -1.456 1.00 0.00 C ATOM 215 O PRO A 16 20.898 5.392 -1.007 1.00 0.00 O ATOM 216 CB PRO A 16 18.580 7.054 -1.245 1.00 0.00 C ATOM 217 CG PRO A 16 17.307 6.902 -0.460 1.00 0.00 C ATOM 218 CD PRO A 16 16.818 5.489 -0.652 1.00 0.00 C ATOM 0 HA PRO A 16 19.020 5.954 -3.086 1.00 0.00 H new ATOM 0 HB2 PRO A 16 19.428 7.217 -0.580 1.00 0.00 H new ATOM 0 HB3 PRO A 16 18.525 7.916 -1.910 1.00 0.00 H new ATOM 0 HG2 PRO A 16 17.482 7.106 0.596 1.00 0.00 H new ATOM 0 HG3 PRO A 16 16.558 7.616 -0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 16 17.084 4.852 0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.733 5.448 -0.752 1.00 0.00 H new ATOM 226 N PHE A 17 19.592 3.599 -1.444 1.00 0.00 N ATOM 227 CA PHE A 17 20.493 2.603 -0.896 1.00 0.00 C ATOM 228 C PHE A 17 20.809 1.541 -1.938 1.00 0.00 C ATOM 229 O PHE A 17 21.962 1.338 -2.318 1.00 0.00 O ATOM 230 CB PHE A 17 19.818 1.942 0.307 1.00 0.00 C ATOM 231 CG PHE A 17 20.769 1.238 1.222 1.00 0.00 C ATOM 232 CD1 PHE A 17 21.576 0.218 0.750 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.855 1.600 2.553 1.00 0.00 C ATOM 234 CE1 PHE A 17 22.456 -0.431 1.595 1.00 0.00 C ATOM 235 CE2 PHE A 17 21.732 0.957 3.405 1.00 0.00 C ATOM 236 CZ PHE A 17 22.534 -0.060 2.925 1.00 0.00 C ATOM 0 H PHE A 17 18.729 3.207 -1.820 1.00 0.00 H new ATOM 0 HA PHE A 17 21.423 3.086 -0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.280 2.702 0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 17 19.077 1.227 -0.051 1.00 0.00 H new ATOM 0 HD1 PHE A 17 21.518 -0.074 -0.288 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.229 2.395 2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 17 23.082 -1.226 1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.790 1.249 4.443 1.00 0.00 H new ATOM 0 HZ PHE A 17 23.221 -0.565 3.588 1.00 0.00 H new ATOM 246 N PHE A 18 19.760 0.864 -2.382 1.00 0.00 N ATOM 247 CA PHE A 18 19.874 -0.194 -3.373 1.00 0.00 C ATOM 248 C PHE A 18 20.079 0.383 -4.769 1.00 0.00 C ATOM 249 O PHE A 18 20.258 -0.355 -5.740 1.00 0.00 O ATOM 250 CB PHE A 18 18.613 -1.052 -3.328 1.00 0.00 C ATOM 251 CG PHE A 18 18.239 -1.460 -1.933 1.00 0.00 C ATOM 252 CD1 PHE A 18 19.167 -2.080 -1.124 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.971 -1.214 -1.429 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.846 -2.455 0.166 1.00 0.00 C ATOM 255 CE2 PHE A 18 16.642 -1.587 -0.140 1.00 0.00 C ATOM 256 CZ PHE A 18 17.581 -2.210 0.659 1.00 0.00 C ATOM 0 H PHE A 18 18.806 1.033 -2.065 1.00 0.00 H new ATOM 0 HA PHE A 18 20.744 -0.808 -3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 18 17.786 -0.499 -3.774 1.00 0.00 H new ATOM 0 HB3 PHE A 18 18.764 -1.945 -3.935 1.00 0.00 H new ATOM 0 HD1 PHE A 18 20.159 -2.275 -1.504 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.234 -0.726 -2.050 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.584 -2.939 0.788 1.00 0.00 H new ATOM 0 HE2 PHE A 18 15.651 -1.392 0.243 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.326 -2.504 1.666 1.00 0.00 H new ATOM 266 N SER A 19 20.055 1.708 -4.861 1.00 0.00 N ATOM 267 CA SER A 19 20.243 2.392 -6.132 1.00 0.00 C ATOM 268 C SER A 19 21.275 1.662 -6.984 1.00 0.00 C ATOM 269 O SER A 19 22.470 1.682 -6.686 1.00 0.00 O ATOM 270 CB SER A 19 20.681 3.837 -5.891 1.00 0.00 C ATOM 271 OG SER A 19 21.636 3.913 -4.847 1.00 0.00 O ATOM 0 H SER A 19 19.907 2.330 -4.067 1.00 0.00 H new ATOM 0 HA SER A 19 19.294 2.396 -6.669 1.00 0.00 H new ATOM 0 HB2 SER A 19 21.105 4.249 -6.807 1.00 0.00 H new ATOM 0 HB3 SER A 19 19.813 4.446 -5.639 1.00 0.00 H new ATOM 0 HG SER A 19 22.322 3.226 -4.981 1.00 0.00 H new ATOM 277 N GLN A 20 20.803 1.012 -8.040 1.00 0.00 N ATOM 278 CA GLN A 20 21.679 0.264 -8.934 1.00 0.00 C ATOM 279 C GLN A 20 21.973 1.058 -10.199 1.00 0.00 C ATOM 280 O GLN A 20 21.385 2.114 -10.433 1.00 0.00 O ATOM 281 CB GLN A 20 21.036 -1.075 -9.304 1.00 0.00 C ATOM 282 CG GLN A 20 21.698 -2.278 -8.651 1.00 0.00 C ATOM 283 CD GLN A 20 21.005 -3.582 -8.998 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.953 -3.980 -10.162 1.00 0.00 O ATOM 285 NE2 GLN A 20 20.466 -4.256 -7.988 1.00 0.00 N ATOM 0 H GLN A 20 19.817 0.987 -8.299 1.00 0.00 H new ATOM 0 HA GLN A 20 22.619 0.082 -8.412 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.984 -1.053 -9.019 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.071 -1.197 -10.387 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.741 -2.330 -8.965 1.00 0.00 H new ATOM 0 HG3 GLN A 20 21.697 -2.146 -7.569 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.532 -3.890 -7.038 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.986 -5.139 -8.162 1.00 0.00 H new ATOM 294 N PRO A 21 22.879 0.547 -11.044 1.00 0.00 N ATOM 295 CA PRO A 21 23.238 1.202 -12.302 1.00 0.00 C ATOM 296 C PRO A 21 22.094 1.136 -13.302 1.00 0.00 C ATOM 297 O PRO A 21 22.210 0.510 -14.356 1.00 0.00 O ATOM 298 CB PRO A 21 24.433 0.390 -12.800 1.00 0.00 C ATOM 299 CG PRO A 21 24.258 -0.955 -12.183 1.00 0.00 C ATOM 300 CD PRO A 21 23.609 -0.717 -10.847 1.00 0.00 C ATOM 0 HA PRO A 21 23.461 2.261 -12.174 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.444 0.328 -13.888 1.00 0.00 H new ATOM 0 HB3 PRO A 21 25.376 0.846 -12.497 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.637 -1.594 -12.810 1.00 0.00 H new ATOM 0 HG3 PRO A 21 25.218 -1.459 -12.066 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.937 -1.531 -10.576 1.00 0.00 H new ATOM 0 HD3 PRO A 21 24.348 -0.635 -10.050 1.00 0.00 H new ATOM 308 N GLY A 22 20.984 1.771 -12.954 1.00 0.00 N ATOM 309 CA GLY A 22 19.822 1.762 -13.818 1.00 0.00 C ATOM 310 C GLY A 22 18.605 1.213 -13.120 1.00 0.00 C ATOM 311 O GLY A 22 17.603 0.891 -13.759 1.00 0.00 O ATOM 0 H GLY A 22 20.868 2.294 -12.086 1.00 0.00 H new ATOM 0 HA2 GLY A 22 19.617 2.776 -14.161 1.00 0.00 H new ATOM 0 HA3 GLY A 22 20.033 1.163 -14.704 1.00 0.00 H new ATOM 315 N ALA A 23 18.691 1.099 -11.802 1.00 0.00 N ATOM 316 CA ALA A 23 17.592 0.581 -11.018 1.00 0.00 C ATOM 317 C ALA A 23 17.538 1.253 -9.667 1.00 0.00 C ATOM 318 O ALA A 23 18.385 1.043 -8.799 1.00 0.00 O ATOM 319 CB ALA A 23 17.714 -0.923 -10.892 1.00 0.00 C ATOM 0 H ALA A 23 19.513 1.360 -11.258 1.00 0.00 H new ATOM 0 HA ALA A 23 16.653 0.803 -11.526 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.883 -1.307 -10.300 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.692 -1.374 -11.884 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.655 -1.172 -10.401 1.00 0.00 H new ATOM 325 N PRO A 24 16.534 2.106 -9.510 1.00 0.00 N ATOM 326 CA PRO A 24 16.307 2.886 -8.317 1.00 0.00 C ATOM 327 C PRO A 24 15.267 2.280 -7.396 1.00 0.00 C ATOM 328 O PRO A 24 14.101 2.671 -7.410 1.00 0.00 O ATOM 329 CB PRO A 24 15.810 4.195 -8.922 1.00 0.00 C ATOM 330 CG PRO A 24 15.101 3.808 -10.188 1.00 0.00 C ATOM 331 CD PRO A 24 15.530 2.409 -10.531 1.00 0.00 C ATOM 0 HA PRO A 24 17.189 2.971 -7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.138 4.713 -8.238 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.639 4.872 -9.128 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.020 3.856 -10.053 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.353 4.496 -10.995 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.694 1.711 -10.493 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.948 2.351 -11.536 1.00 0.00 H new ATOM 339 N ILE A 25 15.710 1.326 -6.595 1.00 0.00 N ATOM 340 CA ILE A 25 14.856 0.652 -5.652 1.00 0.00 C ATOM 341 C ILE A 25 13.903 1.603 -4.954 1.00 0.00 C ATOM 342 O ILE A 25 13.890 2.798 -5.239 1.00 0.00 O ATOM 343 CB ILE A 25 15.696 -0.087 -4.623 1.00 0.00 C ATOM 344 CG1 ILE A 25 16.484 -1.168 -5.327 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.780 -0.694 -3.595 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.695 -1.774 -6.452 1.00 0.00 C ATOM 0 H ILE A 25 16.677 1.001 -6.586 1.00 0.00 H new ATOM 0 HA ILE A 25 14.252 -0.059 -6.215 1.00 0.00 H new ATOM 0 HB ILE A 25 16.387 0.595 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.413 -0.750 -5.715 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.758 -1.944 -4.613 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.371 -1.227 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 25 14.208 0.095 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.097 -1.390 -4.082 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.289 -2.548 -6.938 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.779 -2.214 -6.058 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.443 -1.001 -7.178 1.00 0.00 H new ATOM 358 N LEU A 26 13.054 1.057 -4.079 1.00 0.00 N ATOM 359 CA LEU A 26 12.054 1.864 -3.412 1.00 0.00 C ATOM 360 C LEU A 26 11.595 1.318 -2.089 1.00 0.00 C ATOM 361 O LEU A 26 12.224 0.464 -1.464 1.00 0.00 O ATOM 362 CB LEU A 26 10.860 1.930 -4.319 1.00 0.00 C ATOM 363 CG LEU A 26 11.229 1.643 -5.748 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.146 0.859 -6.446 1.00 0.00 C ATOM 365 CD2 LEU A 26 11.542 2.921 -6.503 1.00 0.00 C ATOM 0 H LEU A 26 13.046 0.069 -3.824 1.00 0.00 H new ATOM 0 HA LEU A 26 12.508 2.834 -3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.110 1.212 -3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.407 2.919 -4.252 1.00 0.00 H new ATOM 0 HG LEU A 26 12.131 1.031 -5.736 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.443 0.667 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.993 -0.089 -5.930 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.218 1.431 -6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.805 2.680 -7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.668 3.572 -6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.378 3.431 -6.025 1.00 0.00 H new ATOM 377 N GLN A 27 10.459 1.853 -1.700 1.00 0.00 N ATOM 378 CA GLN A 27 9.803 1.488 -0.456 1.00 0.00 C ATOM 379 C GLN A 27 8.653 2.449 -0.176 1.00 0.00 C ATOM 380 O GLN A 27 8.800 3.422 0.563 1.00 0.00 O ATOM 381 CB GLN A 27 10.819 1.491 0.682 1.00 0.00 C ATOM 382 CG GLN A 27 10.203 1.591 2.069 1.00 0.00 C ATOM 383 CD GLN A 27 11.246 1.695 3.163 1.00 0.00 C ATOM 384 OE1 GLN A 27 11.828 0.693 3.581 1.00 0.00 O ATOM 385 NE2 GLN A 27 11.488 2.912 3.635 1.00 0.00 N ATOM 0 H GLN A 27 9.958 2.559 -2.239 1.00 0.00 H new ATOM 0 HA GLN A 27 9.390 0.483 -0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.413 0.579 0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 27 11.504 2.327 0.540 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.550 2.463 2.111 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.579 0.716 2.249 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.983 3.714 3.260 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.179 3.045 4.373 1.00 0.00 H new ATOM 394 N CYS A 28 7.513 2.174 -0.801 1.00 0.00 N ATOM 395 CA CYS A 28 6.328 3.009 -0.659 1.00 0.00 C ATOM 396 C CYS A 28 6.288 3.671 0.716 1.00 0.00 C ATOM 397 O CYS A 28 6.008 3.015 1.719 1.00 0.00 O ATOM 398 CB CYS A 28 5.052 2.188 -0.867 1.00 0.00 C ATOM 399 SG CYS A 28 3.845 2.964 -1.996 1.00 0.00 S ATOM 0 H CYS A 28 7.386 1.371 -1.417 1.00 0.00 H new ATOM 0 HA CYS A 28 6.381 3.784 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.323 1.208 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.576 2.024 0.100 1.00 0.00 H new ATOM 404 N MET A 29 6.565 4.969 0.761 1.00 0.00 N ATOM 405 CA MET A 29 6.553 5.704 2.021 1.00 0.00 C ATOM 406 C MET A 29 5.493 6.800 2.003 1.00 0.00 C ATOM 407 O MET A 29 5.390 7.562 1.041 1.00 0.00 O ATOM 408 CB MET A 29 7.927 6.314 2.296 1.00 0.00 C ATOM 409 CG MET A 29 8.314 6.313 3.766 1.00 0.00 C ATOM 410 SD MET A 29 8.904 4.704 4.327 1.00 0.00 S ATOM 411 CE MET A 29 7.884 4.457 5.779 1.00 0.00 C ATOM 0 H MET A 29 6.800 5.532 -0.056 1.00 0.00 H new ATOM 0 HA MET A 29 6.310 5.001 2.818 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.679 5.763 1.731 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.940 7.340 1.927 1.00 0.00 H new ATOM 0 HG2 MET A 29 9.091 7.059 3.934 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.453 6.609 4.365 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.132 3.500 6.239 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.066 5.261 6.492 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.833 4.459 5.490 1.00 0.00 H new ATOM 874 N CYS A 59 -3.806 2.177 3.229 1.00 0.00 N ATOM 875 CA CYS A 59 -2.376 2.341 2.985 1.00 0.00 C ATOM 876 C CYS A 59 -1.988 1.819 1.605 1.00 0.00 C ATOM 877 O CYS A 59 -2.757 1.107 0.960 1.00 0.00 O ATOM 878 CB CYS A 59 -1.566 1.619 4.063 1.00 0.00 C ATOM 879 SG CYS A 59 -2.467 0.266 4.886 1.00 0.00 S ATOM 0 HA CYS A 59 -2.151 3.407 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.659 1.216 3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.254 2.344 4.815 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.734 0.356 4.608 1.00 0.00 H new ATOM 884 N CYS A 60 -0.791 2.185 1.157 1.00 0.00 N ATOM 885 CA CYS A 60 -0.301 1.762 -0.150 1.00 0.00 C ATOM 886 C CYS A 60 0.514 0.477 -0.050 1.00 0.00 C ATOM 887 O CYS A 60 1.411 0.359 0.785 1.00 0.00 O ATOM 888 CB CYS A 60 0.550 2.865 -0.779 1.00 0.00 C ATOM 889 SG CYS A 60 -0.260 4.496 -0.813 1.00 0.00 S ATOM 0 H CYS A 60 -0.143 2.774 1.680 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.168 1.568 -0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.486 2.947 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.805 2.576 -1.799 1.00 0.00 H new ATOM 894 N VAL A 61 0.201 -0.476 -0.920 1.00 0.00 N ATOM 895 CA VAL A 61 0.904 -1.750 -0.951 1.00 0.00 C ATOM 896 C VAL A 61 1.329 -2.080 -2.376 1.00 0.00 C ATOM 897 O VAL A 61 0.673 -2.865 -3.060 1.00 0.00 O ATOM 898 CB VAL A 61 0.025 -2.892 -0.402 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.357 -2.859 -1.038 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.691 -4.242 -0.627 1.00 0.00 C ATOM 0 H VAL A 61 -0.539 -0.388 -1.616 1.00 0.00 H new ATOM 0 HA VAL A 61 1.785 -1.657 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.091 -2.747 0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.961 -3.673 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.837 -1.906 -0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.263 -2.974 -2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.053 -5.033 -0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.844 -4.399 -1.695 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.653 -4.263 -0.116 1.00 0.00 H new ATOM 910 N ALA A 62 2.424 -1.457 -2.819 1.00 0.00 N ATOM 911 CA ALA A 62 2.943 -1.660 -4.170 1.00 0.00 C ATOM 912 C ALA A 62 2.027 -2.563 -4.991 1.00 0.00 C ATOM 913 O ALA A 62 1.994 -3.778 -4.796 1.00 0.00 O ATOM 914 CB ALA A 62 4.355 -2.224 -4.125 1.00 0.00 C ATOM 0 H ALA A 62 2.970 -0.804 -2.256 1.00 0.00 H new ATOM 0 HA ALA A 62 2.975 -0.687 -4.661 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.722 -2.367 -5.141 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.008 -1.528 -3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.348 -3.181 -3.603 1.00 0.00 H new ATOM 920 N LYS A 63 1.298 -1.956 -5.920 1.00 0.00 N ATOM 921 CA LYS A 63 0.393 -2.684 -6.789 1.00 0.00 C ATOM 922 C LYS A 63 1.156 -3.783 -7.489 1.00 0.00 C ATOM 923 O LYS A 63 0.670 -4.902 -7.659 1.00 0.00 O ATOM 924 CB LYS A 63 -0.202 -1.733 -7.821 1.00 0.00 C ATOM 925 CG LYS A 63 -1.488 -2.233 -8.447 1.00 0.00 C ATOM 926 CD LYS A 63 -2.179 -1.122 -9.213 1.00 0.00 C ATOM 927 CE LYS A 63 -3.070 -1.665 -10.321 1.00 0.00 C ATOM 928 NZ LYS A 63 -4.022 -2.693 -9.819 1.00 0.00 N ATOM 0 H LYS A 63 1.320 -0.950 -6.089 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.413 -3.118 -6.198 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.391 -0.770 -7.347 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.532 -1.562 -8.609 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.272 -3.064 -9.118 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.152 -2.614 -7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.778 -0.525 -8.525 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.430 -0.457 -9.643 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.628 -0.844 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.449 -2.098 -11.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.708 -2.925 -10.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.498 -3.551 -9.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.526 -2.323 -8.988 1.00 0.00 H new ATOM 942 N SER A 64 2.370 -3.443 -7.878 1.00 0.00 N ATOM 943 CA SER A 64 3.245 -4.379 -8.548 1.00 0.00 C ATOM 944 C SER A 64 4.686 -4.126 -8.149 1.00 0.00 C ATOM 945 O SER A 64 5.286 -3.122 -8.536 1.00 0.00 O ATOM 946 CB SER A 64 3.087 -4.275 -10.061 1.00 0.00 C ATOM 947 OG SER A 64 1.732 -4.438 -10.443 1.00 0.00 O ATOM 0 H SER A 64 2.773 -2.516 -7.739 1.00 0.00 H new ATOM 0 HA SER A 64 2.969 -5.389 -8.244 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.451 -3.306 -10.402 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.699 -5.034 -10.547 1.00 0.00 H new ATOM 0 HG SER A 64 1.656 -4.366 -11.417 1.00 0.00 H new ATOM 953 N TYR A 65 5.226 -5.038 -7.361 1.00 0.00 N ATOM 954 CA TYR A 65 6.593 -4.926 -6.883 1.00 0.00 C ATOM 955 C TYR A 65 7.562 -5.595 -7.821 1.00 0.00 C ATOM 956 O TYR A 65 7.195 -6.495 -8.577 1.00 0.00 O ATOM 957 CB TYR A 65 6.731 -5.589 -5.522 1.00 0.00 C ATOM 958 CG TYR A 65 5.990 -6.901 -5.402 1.00 0.00 C ATOM 959 CD1 TYR A 65 6.279 -7.968 -6.245 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.002 -7.072 -4.443 1.00 0.00 C ATOM 961 CE1 TYR A 65 5.601 -9.169 -6.134 1.00 0.00 C ATOM 962 CE2 TYR A 65 4.320 -8.269 -4.324 1.00 0.00 C ATOM 963 CZ TYR A 65 4.623 -9.314 -5.172 1.00 0.00 C ATOM 964 OH TYR A 65 3.947 -10.506 -5.059 1.00 0.00 O ATOM 0 H TYR A 65 4.735 -5.871 -7.036 1.00 0.00 H new ATOM 0 HA TYR A 65 6.823 -3.862 -6.820 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.788 -5.760 -5.317 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.365 -4.905 -4.757 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.045 -7.858 -6.998 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.761 -6.256 -3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 65 5.836 -9.989 -6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.554 -8.385 -3.571 1.00 0.00 H new ATOM 0 HH TYR A 65 3.292 -10.443 -4.332 1.00 0.00 H new ATOM 974 N ASN A 66 8.817 -5.194 -7.730 1.00 0.00 N ATOM 975 CA ASN A 66 9.841 -5.823 -8.547 1.00 0.00 C ATOM 976 C ASN A 66 10.957 -6.290 -7.647 1.00 0.00 C ATOM 977 O ASN A 66 12.079 -6.575 -8.065 1.00 0.00 O ATOM 978 CB ASN A 66 10.333 -4.877 -9.638 1.00 0.00 C ATOM 979 CG ASN A 66 11.337 -5.532 -10.567 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.653 -6.713 -10.425 1.00 0.00 O ATOM 981 ND2 ASN A 66 11.845 -4.765 -11.526 1.00 0.00 N ATOM 0 H ASN A 66 9.148 -4.452 -7.113 1.00 0.00 H new ATOM 0 HA ASN A 66 9.424 -6.688 -9.064 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.481 -4.524 -10.220 1.00 0.00 H new ATOM 0 HB3 ASN A 66 10.788 -4.001 -9.176 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.525 -5.151 -12.181 1.00 0.00 H new ATOM 0 HD22 ASN A 66 11.555 -3.791 -11.607 1.00 0.00 H new ATOM 988 N ARG A 67 10.578 -6.362 -6.395 1.00 0.00 N ATOM 989 CA ARG A 67 11.439 -6.786 -5.298 1.00 0.00 C ATOM 990 C ARG A 67 12.865 -7.073 -5.745 1.00 0.00 C ATOM 991 O ARG A 67 13.121 -7.950 -6.570 1.00 0.00 O ATOM 992 CB ARG A 67 10.839 -8.006 -4.620 1.00 0.00 C ATOM 993 CG ARG A 67 10.633 -7.842 -3.123 1.00 0.00 C ATOM 994 CD ARG A 67 10.195 -9.149 -2.481 1.00 0.00 C ATOM 995 NE ARG A 67 11.126 -10.238 -2.767 1.00 0.00 N ATOM 996 CZ ARG A 67 10.931 -11.494 -2.380 1.00 0.00 C ATOM 997 NH1 ARG A 67 9.844 -11.818 -1.694 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.824 -12.428 -2.676 1.00 0.00 N ATOM 0 H ARG A 67 9.634 -6.121 -6.093 1.00 0.00 H new ATOM 0 HA ARG A 67 11.496 -5.959 -4.590 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.880 -8.233 -5.086 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.489 -8.863 -4.795 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.559 -7.500 -2.661 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.882 -7.074 -2.939 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.115 -9.014 -1.402 1.00 0.00 H new ATOM 0 HD3 ARG A 67 9.202 -9.416 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 67 11.973 -10.022 -3.293 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.155 -11.102 -1.462 1.00 0.00 H new ATOM 0 HH12 ARG A 67 9.696 -12.783 -1.398 1.00 0.00 H new ATOM 0 HH21 ARG A 67 12.663 -12.183 -3.202 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.672 -13.392 -2.378 1.00 0.00 H new ATOM 1012 N VAL A 68 13.782 -6.323 -5.156 1.00 0.00 N ATOM 1013 CA VAL A 68 15.206 -6.460 -5.431 1.00 0.00 C ATOM 1014 C VAL A 68 15.936 -6.819 -4.156 1.00 0.00 C ATOM 1015 O VAL A 68 16.989 -6.260 -3.853 1.00 0.00 O ATOM 1016 CB VAL A 68 15.825 -5.160 -5.996 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.035 -4.639 -7.185 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.918 -4.093 -4.909 1.00 0.00 C ATOM 0 H VAL A 68 13.561 -5.600 -4.472 1.00 0.00 H new ATOM 0 HA VAL A 68 15.312 -7.244 -6.181 1.00 0.00 H new ATOM 0 HB VAL A 68 16.831 -5.396 -6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.498 -3.725 -7.557 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.029 -5.390 -7.975 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.011 -4.428 -6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.356 -3.186 -5.326 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.920 -3.873 -4.529 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.544 -4.457 -4.094 1.00 0.00 H new ATOM 1028 N THR A 69 15.351 -7.739 -3.405 1.00 0.00 N ATOM 1029 CA THR A 69 15.920 -8.166 -2.135 1.00 0.00 C ATOM 1030 C THR A 69 17.397 -7.827 -2.065 1.00 0.00 C ATOM 1031 O THR A 69 18.195 -8.285 -2.882 1.00 0.00 O ATOM 1032 CB THR A 69 15.719 -9.659 -1.901 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.344 -9.962 -1.736 1.00 0.00 O ATOM 1034 CG2 THR A 69 16.451 -10.155 -0.673 1.00 0.00 C ATOM 0 H THR A 69 14.479 -8.206 -3.654 1.00 0.00 H new ATOM 0 HA THR A 69 15.393 -7.625 -1.349 1.00 0.00 H new ATOM 0 HB THR A 69 16.122 -10.157 -2.783 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.237 -10.925 -1.589 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.275 -11.224 -0.552 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.520 -9.974 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 69 16.086 -9.625 0.207 1.00 0.00 H new ATOM 1042 N VAL A 70 17.744 -7.005 -1.094 1.00 0.00 N ATOM 1043 CA VAL A 70 19.118 -6.577 -0.918 1.00 0.00 C ATOM 1044 C VAL A 70 19.630 -6.892 0.475 1.00 0.00 C ATOM 1045 O VAL A 70 18.983 -7.590 1.256 1.00 0.00 O ATOM 1046 CB VAL A 70 19.273 -5.066 -1.165 1.00 0.00 C ATOM 1047 CG1 VAL A 70 20.426 -4.797 -2.118 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.979 -4.469 -1.701 1.00 0.00 C ATOM 0 H VAL A 70 17.091 -6.619 -0.412 1.00 0.00 H new ATOM 0 HA VAL A 70 19.705 -7.129 -1.652 1.00 0.00 H new ATOM 0 HB VAL A 70 19.496 -4.586 -0.212 1.00 0.00 H new ATOM 0 HG11 VAL A 70 20.520 -3.723 -2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.351 -5.182 -1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.235 -5.293 -3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 70 18.113 -3.400 -1.868 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.717 -4.953 -2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.179 -4.626 -0.978 1.00 0.00 H new ATOM 1058 N MET A 71 20.806 -6.365 0.768 1.00 0.00 N ATOM 1059 CA MET A 71 21.446 -6.568 2.058 1.00 0.00 C ATOM 1060 C MET A 71 21.265 -7.996 2.542 1.00 0.00 C ATOM 1061 O MET A 71 21.459 -8.952 1.791 1.00 0.00 O ATOM 1062 CB MET A 71 20.887 -5.603 3.100 1.00 0.00 C ATOM 1063 CG MET A 71 20.605 -4.226 2.555 1.00 0.00 C ATOM 1064 SD MET A 71 21.917 -3.045 2.928 1.00 0.00 S ATOM 1065 CE MET A 71 23.366 -4.098 2.845 1.00 0.00 C ATOM 0 H MET A 71 21.343 -5.786 0.122 1.00 0.00 H new ATOM 0 HA MET A 71 22.511 -6.374 1.926 1.00 0.00 H new ATOM 0 HB2 MET A 71 19.967 -6.018 3.511 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.595 -5.521 3.924 1.00 0.00 H new ATOM 0 HG2 MET A 71 20.474 -4.288 1.475 1.00 0.00 H new ATOM 0 HG3 MET A 71 19.665 -3.861 2.970 1.00 0.00 H new ATOM 0 HE1 MET A 71 24.263 -3.494 2.984 1.00 0.00 H new ATOM 0 HE2 MET A 71 23.312 -4.853 3.629 1.00 0.00 H new ATOM 0 HE3 MET A 71 23.405 -4.587 1.872 1.00 0.00 H new ATOM 1075 N GLY A 72 20.895 -8.129 3.808 1.00 0.00 N ATOM 1076 CA GLY A 72 20.696 -9.433 4.388 1.00 0.00 C ATOM 1077 C GLY A 72 19.432 -10.112 3.900 1.00 0.00 C ATOM 1078 O GLY A 72 19.094 -11.206 4.354 1.00 0.00 O ATOM 0 H GLY A 72 20.729 -7.349 4.444 1.00 0.00 H new ATOM 0 HA2 GLY A 72 21.554 -10.063 4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 72 20.656 -9.340 5.473 1.00 0.00 H new ATOM 1082 N GLY A 73 18.731 -9.469 2.973 1.00 0.00 N ATOM 1083 CA GLY A 73 17.509 -10.043 2.445 1.00 0.00 C ATOM 1084 C GLY A 73 16.359 -9.055 2.428 1.00 0.00 C ATOM 1085 O GLY A 73 15.194 -9.453 2.410 1.00 0.00 O ATOM 0 H GLY A 73 18.986 -8.563 2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 73 17.689 -10.402 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 73 17.230 -10.909 3.045 1.00 0.00 H new ATOM 1089 N PHE A 74 16.680 -7.763 2.431 1.00 0.00 N ATOM 1090 CA PHE A 74 15.654 -6.728 2.410 1.00 0.00 C ATOM 1091 C PHE A 74 14.697 -6.961 1.248 1.00 0.00 C ATOM 1092 O PHE A 74 14.947 -7.811 0.398 1.00 0.00 O ATOM 1093 CB PHE A 74 16.290 -5.341 2.297 1.00 0.00 C ATOM 1094 CG PHE A 74 16.854 -4.828 3.593 1.00 0.00 C ATOM 1095 CD1 PHE A 74 17.837 -5.536 4.267 1.00 0.00 C ATOM 1096 CD2 PHE A 74 16.404 -3.635 4.134 1.00 0.00 C ATOM 1097 CE1 PHE A 74 18.359 -5.063 5.457 1.00 0.00 C ATOM 1098 CE2 PHE A 74 16.922 -3.158 5.324 1.00 0.00 C ATOM 1099 CZ PHE A 74 17.901 -3.873 5.986 1.00 0.00 C ATOM 0 H PHE A 74 17.637 -7.411 2.448 1.00 0.00 H new ATOM 0 HA PHE A 74 15.095 -6.777 3.345 1.00 0.00 H new ATOM 0 HB2 PHE A 74 17.086 -5.375 1.553 1.00 0.00 H new ATOM 0 HB3 PHE A 74 15.542 -4.637 1.932 1.00 0.00 H new ATOM 0 HD1 PHE A 74 18.199 -6.468 3.858 1.00 0.00 H new ATOM 0 HD2 PHE A 74 15.640 -3.071 3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 74 19.125 -5.624 5.972 1.00 0.00 H new ATOM 0 HE2 PHE A 74 16.561 -2.227 5.736 1.00 0.00 H new ATOM 0 HZ PHE A 74 18.307 -3.502 6.915 1.00 0.00 H new ATOM 1109 N LYS A 75 13.600 -6.210 1.216 1.00 0.00 N ATOM 1110 CA LYS A 75 12.614 -6.355 0.148 1.00 0.00 C ATOM 1111 C LYS A 75 11.921 -5.026 -0.152 1.00 0.00 C ATOM 1112 O LYS A 75 10.973 -4.642 0.534 1.00 0.00 O ATOM 1113 CB LYS A 75 11.565 -7.405 0.524 1.00 0.00 C ATOM 1114 CG LYS A 75 12.141 -8.670 1.145 1.00 0.00 C ATOM 1115 CD LYS A 75 11.587 -9.918 0.474 1.00 0.00 C ATOM 1116 CE LYS A 75 11.743 -11.144 1.359 1.00 0.00 C ATOM 1117 NZ LYS A 75 13.126 -11.694 1.306 1.00 0.00 N ATOM 0 H LYS A 75 13.372 -5.500 1.911 1.00 0.00 H new ATOM 0 HA LYS A 75 13.145 -6.679 -0.747 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.857 -6.960 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.003 -7.676 -0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.227 -8.659 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.908 -8.693 2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.533 -9.769 0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.103 -10.083 -0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.495 -10.883 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 75 11.035 -11.911 1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 13.183 -12.549 1.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 13.366 -11.935 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 13.796 -10.983 1.662 1.00 0.00 H new ATOM 1131 N VAL A 76 12.391 -4.336 -1.187 1.00 0.00 N ATOM 1132 CA VAL A 76 11.807 -3.055 -1.587 1.00 0.00 C ATOM 1133 C VAL A 76 10.761 -3.257 -2.624 1.00 0.00 C ATOM 1134 O VAL A 76 10.262 -2.303 -3.221 1.00 0.00 O ATOM 1135 CB VAL A 76 12.857 -2.123 -2.199 1.00 0.00 C ATOM 1136 CG1 VAL A 76 13.832 -1.657 -1.130 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.570 -2.909 -3.294 1.00 0.00 C ATOM 0 H VAL A 76 13.174 -4.640 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 76 11.389 -2.613 -0.683 1.00 0.00 H new ATOM 0 HB VAL A 76 12.394 -1.230 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 76 14.574 -0.995 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 76 13.289 -1.121 -0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.333 -2.521 -0.693 1.00 0.00 H new ATOM 0 HG21 VAL A 76 14.329 -2.280 -3.758 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.044 -3.789 -2.860 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.847 -3.221 -4.048 1.00 0.00 H new ATOM 1147 N GLU A 77 10.451 -4.502 -2.844 1.00 0.00 N ATOM 1148 CA GLU A 77 9.467 -4.849 -3.849 1.00 0.00 C ATOM 1149 C GLU A 77 9.526 -3.760 -4.909 1.00 0.00 C ATOM 1150 O GLU A 77 8.502 -3.238 -5.336 1.00 0.00 O ATOM 1151 CB GLU A 77 8.082 -4.915 -3.194 1.00 0.00 C ATOM 1152 CG GLU A 77 8.101 -4.652 -1.695 1.00 0.00 C ATOM 1153 CD GLU A 77 8.382 -5.904 -0.888 1.00 0.00 C ATOM 1154 OE1 GLU A 77 9.540 -6.370 -0.903 1.00 0.00 O ATOM 1155 OE2 GLU A 77 7.446 -6.417 -0.240 1.00 0.00 O ATOM 0 H GLU A 77 10.858 -5.295 -2.349 1.00 0.00 H new ATOM 0 HA GLU A 77 9.664 -5.821 -4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.428 -4.187 -3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.650 -5.899 -3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 77 8.859 -3.902 -1.471 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.141 -4.236 -1.391 1.00 0.00 H new ATOM 1162 N ASN A 78 10.773 -3.384 -5.252 1.00 0.00 N ATOM 1163 CA ASN A 78 11.047 -2.276 -6.175 1.00 0.00 C ATOM 1164 C ASN A 78 9.744 -1.818 -6.753 1.00 0.00 C ATOM 1165 O ASN A 78 9.474 -1.939 -7.949 1.00 0.00 O ATOM 1166 CB ASN A 78 12.040 -2.604 -7.288 1.00 0.00 C ATOM 1167 CG ASN A 78 12.367 -4.060 -7.386 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.395 -4.769 -6.385 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.643 -4.506 -8.603 1.00 0.00 N ATOM 0 H ASN A 78 11.613 -3.840 -4.896 1.00 0.00 H new ATOM 0 HA ASN A 78 11.530 -1.488 -5.598 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.631 -2.267 -8.240 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.960 -2.044 -7.120 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.894 -5.485 -8.743 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.604 -3.871 -9.400 1.00 0.00 H new ATOM 1176 N HIS A 79 8.925 -1.340 -5.849 1.00 0.00 N ATOM 1177 CA HIS A 79 7.600 -0.898 -6.168 1.00 0.00 C ATOM 1178 C HIS A 79 7.499 -0.353 -7.563 1.00 0.00 C ATOM 1179 O HIS A 79 7.867 0.784 -7.853 1.00 0.00 O ATOM 1180 CB HIS A 79 7.114 0.101 -5.141 1.00 0.00 C ATOM 1181 CG HIS A 79 7.067 -0.513 -3.799 1.00 0.00 C ATOM 1182 ND1 HIS A 79 6.644 0.119 -2.664 1.00 0.00 N ATOM 1183 CD2 HIS A 79 7.430 -1.756 -3.435 1.00 0.00 C ATOM 1184 CE1 HIS A 79 6.768 -0.749 -1.650 1.00 0.00 C ATOM 1185 NE2 HIS A 79 7.242 -1.907 -2.068 1.00 0.00 N ATOM 0 H HIS A 79 9.167 -1.248 -4.862 1.00 0.00 H new ATOM 0 HA HIS A 79 6.946 -1.770 -6.134 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.775 0.967 -5.127 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.123 0.461 -5.417 1.00 0.00 H new ATOM 0 HD1 HIS A 79 6.297 1.076 -2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.808 -2.517 -4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.513 -0.529 -0.624 1.00 0.00 H new ATOM 1193 N THR A 80 6.963 -1.192 -8.410 1.00 0.00 N ATOM 1194 CA THR A 80 6.752 -0.850 -9.799 1.00 0.00 C ATOM 1195 C THR A 80 5.401 -0.168 -9.930 1.00 0.00 C ATOM 1196 O THR A 80 5.121 0.519 -10.912 1.00 0.00 O ATOM 1197 CB THR A 80 6.835 -2.107 -10.661 1.00 0.00 C ATOM 1198 OG1 THR A 80 5.547 -2.645 -10.897 1.00 0.00 O ATOM 1199 CG2 THR A 80 7.687 -3.188 -10.026 1.00 0.00 C ATOM 0 H THR A 80 6.659 -2.133 -8.160 1.00 0.00 H new ATOM 0 HA THR A 80 7.525 -0.165 -10.146 1.00 0.00 H new ATOM 0 HB THR A 80 7.297 -1.797 -11.599 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.060 -2.711 -10.049 1.00 0.00 H new ATOM 0 HG21 THR A 80 7.714 -4.061 -10.679 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.700 -2.813 -9.879 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.261 -3.468 -9.063 1.00 0.00 H new ATOM 1207 N ALA A 81 4.577 -0.353 -8.901 1.00 0.00 N ATOM 1208 CA ALA A 81 3.256 0.249 -8.848 1.00 0.00 C ATOM 1209 C ALA A 81 2.743 0.236 -7.414 1.00 0.00 C ATOM 1210 O ALA A 81 2.818 -0.788 -6.742 1.00 0.00 O ATOM 1211 CB ALA A 81 2.299 -0.493 -9.770 1.00 0.00 C ATOM 0 H ALA A 81 4.809 -0.922 -8.087 1.00 0.00 H new ATOM 0 HA ALA A 81 3.320 1.283 -9.188 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.313 -0.031 -9.720 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.670 -0.446 -10.794 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.227 -1.535 -9.458 1.00 0.00 H new ATOM 1217 N CYS A 82 2.232 1.369 -6.941 1.00 0.00 N ATOM 1218 CA CYS A 82 1.714 1.453 -5.577 1.00 0.00 C ATOM 1219 C CYS A 82 0.277 1.953 -5.574 1.00 0.00 C ATOM 1220 O CYS A 82 -0.038 2.980 -6.175 1.00 0.00 O ATOM 1221 CB CYS A 82 2.589 2.355 -4.708 1.00 0.00 C ATOM 1222 SG CYS A 82 3.364 1.485 -3.301 1.00 0.00 S ATOM 0 H CYS A 82 2.165 2.235 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 82 1.734 0.449 -5.154 1.00 0.00 H new ATOM 0 HB2 CYS A 82 3.370 2.795 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 82 1.983 3.177 -4.327 1.00 0.00 H new ATOM 1227 N HIS A 83 -0.592 1.211 -4.899 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.004 1.567 -4.819 1.00 0.00 C ATOM 1229 C HIS A 83 -2.518 1.463 -3.388 1.00 0.00 C ATOM 1230 O HIS A 83 -2.390 0.420 -2.747 1.00 0.00 O ATOM 1231 CB HIS A 83 -2.833 0.659 -5.731 1.00 0.00 C ATOM 1232 CG HIS A 83 -2.915 -0.760 -5.253 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -2.060 -1.493 -4.499 1.00 0.00 N flip ATOM 1234 CD2 HIS A 83 -3.974 -1.597 -5.546 1.00 0.00 C flip ATOM 1235 CE1 HIS A 83 -2.612 -2.742 -4.355 1.00 0.00 C flip ATOM 1236 NE2 HIS A 83 -3.765 -2.780 -4.994 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.344 0.358 -4.398 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.106 2.601 -5.148 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.841 1.064 -5.814 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.401 0.672 -6.732 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.838 -1.327 -6.135 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.172 -3.562 -3.806 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -4.389 -3.585 -5.052 1.00 0.00 H new ATOM 1245 N CYS A 84 -3.110 2.546 -2.896 1.00 0.00 N ATOM 1246 CA CYS A 84 -3.654 2.567 -1.545 1.00 0.00 C ATOM 1247 C CYS A 84 -4.567 1.370 -1.321 1.00 0.00 C ATOM 1248 O CYS A 84 -4.932 0.675 -2.269 1.00 0.00 O ATOM 1249 CB CYS A 84 -4.429 3.862 -1.305 1.00 0.00 C ATOM 1250 SG CYS A 84 -3.373 5.326 -1.068 1.00 0.00 S ATOM 0 H CYS A 84 -3.225 3.418 -3.412 1.00 0.00 H new ATOM 0 HA CYS A 84 -2.824 2.514 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -5.092 4.039 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -5.061 3.737 -0.426 1.00 0.00 H new ATOM 0 HG CYS A 84 -2.130 5.000 -1.263 1.00 0.00 H new