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 Single : A 11 THR OG1 : rot 180:sc= 0.16! USER MOD Single : A 13 GLN :FLIP amide:sc= -9.88! C(o=-10!,f=-9.9!) USER MOD Single : A 15 ASN : amide:sc= -8.82! C(o=-8.8!,f=-14!) USER MOD Single : A 19 SER OG : rot -21:sc= 0.571! USER MOD Single : A 20 GLN : amide:sc= -0.009! K(o=-0.009!,f=-1.2) USER MOD Single : A 27 GLN : amide:sc= -0.209 K(o=-0.21,f=-2.2!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.285 X(o=-0.28,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.587 USER MOD Single : A 71 MET CE :methyl -131:sc= -1.81 (180deg=-6.44!) USER MOD Single : A 75 LYS NZ :NH3+ 149:sc= -0.304 (180deg=-1.47!) USER MOD Single : A 78 ASN : amide:sc= -8.39! C(o=-8.4!,f=-15!) USER MOD Single : A 79 HIS : no HE2:sc= -24.7! C(o=-25!,f=-28!) USER MOD Single : A 80 THR OG1 : rot 140:sc= -2.76! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.68 F(o=-3.7,f=-1.7) USER MOD Single : A 84 CYS SG : rot -50:sc= 0.43 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -0.615 6.641 1.521 1.00 0.00 N ATOM 124 CA CYS A 10 -0.176 5.371 0.951 1.00 0.00 C ATOM 125 C CYS A 10 0.419 5.551 -0.444 1.00 0.00 C ATOM 126 O CYS A 10 0.032 6.452 -1.188 1.00 0.00 O ATOM 127 CB CYS A 10 -1.347 4.389 0.889 1.00 0.00 C ATOM 128 SG CYS A 10 -1.049 2.948 -0.185 1.00 0.00 S ATOM 0 HA CYS A 10 0.604 4.972 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.568 4.038 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.232 4.917 0.534 1.00 0.00 H new ATOM 133 N THR A 11 1.360 4.675 -0.787 1.00 0.00 N ATOM 134 CA THR A 11 2.019 4.711 -2.088 1.00 0.00 C ATOM 135 C THR A 11 3.291 3.888 -2.052 1.00 0.00 C ATOM 136 O THR A 11 3.517 3.132 -1.114 1.00 0.00 O ATOM 137 CB THR A 11 2.353 6.144 -2.491 1.00 0.00 C ATOM 138 OG1 THR A 11 3.176 6.160 -3.644 1.00 0.00 O ATOM 139 CG2 THR A 11 3.071 6.917 -1.405 1.00 0.00 C ATOM 0 H THR A 11 1.685 3.926 -0.176 1.00 0.00 H new ATOM 0 HA THR A 11 1.334 4.291 -2.824 1.00 0.00 H new ATOM 0 HB THR A 11 1.393 6.623 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.378 7.087 -3.889 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.279 7.928 -1.755 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.443 6.963 -0.515 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.008 6.417 -1.161 1.00 0.00 H new ATOM 147 N LEU A 12 4.126 4.049 -3.069 1.00 0.00 N ATOM 148 CA LEU A 12 5.383 3.320 -3.137 1.00 0.00 C ATOM 149 C LEU A 12 6.538 4.201 -2.720 1.00 0.00 C ATOM 150 O LEU A 12 6.649 5.348 -3.154 1.00 0.00 O ATOM 151 CB LEU A 12 5.643 2.801 -4.544 1.00 0.00 C ATOM 152 CG LEU A 12 4.817 1.591 -4.943 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.371 1.797 -4.538 1.00 0.00 C ATOM 154 CD2 LEU A 12 4.942 1.357 -6.438 1.00 0.00 C ATOM 0 H LEU A 12 3.956 4.676 -3.855 1.00 0.00 H new ATOM 0 HA LEU A 12 5.302 2.475 -2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.449 3.605 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.699 2.547 -4.632 1.00 0.00 H new ATOM 0 HG LEU A 12 5.189 0.706 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.784 0.925 -4.827 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.311 1.932 -3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.976 2.682 -5.037 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.348 0.488 -6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.581 2.234 -6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.987 1.181 -6.693 1.00 0.00 H new ATOM 166 N GLN A 13 7.404 3.657 -1.888 1.00 0.00 N ATOM 167 CA GLN A 13 8.559 4.401 -1.431 1.00 0.00 C ATOM 168 C GLN A 13 9.806 3.964 -2.159 1.00 0.00 C ATOM 169 O GLN A 13 10.825 3.642 -1.551 1.00 0.00 O ATOM 170 CB GLN A 13 8.748 4.238 0.053 1.00 0.00 C ATOM 171 CG GLN A 13 8.201 5.412 0.844 1.00 0.00 C ATOM 172 CD GLN A 13 8.368 5.252 2.339 1.00 0.00 C ATOM 173 OE1 GLN A 13 7.587 6.012 3.098 1.00 0.00 O flip ATOM 174 NE2 GLN A 13 9.186 4.460 2.807 1.00 0.00 N flip ATOM 0 H GLN A 13 7.330 2.710 -1.517 1.00 0.00 H new ATOM 0 HA GLN A 13 8.381 5.454 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.254 3.323 0.380 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.810 4.122 0.270 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.705 6.324 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.143 5.535 0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.765 3.897 2.184 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.285 4.367 3.818 1.00 0.00 H new ATOM 183 N GLU A 14 9.685 3.950 -3.469 1.00 0.00 N ATOM 184 CA GLU A 14 10.769 3.545 -4.361 1.00 0.00 C ATOM 185 C GLU A 14 12.025 3.241 -3.578 1.00 0.00 C ATOM 186 O GLU A 14 12.563 4.091 -2.869 1.00 0.00 O ATOM 187 CB GLU A 14 11.064 4.608 -5.409 1.00 0.00 C ATOM 188 CG GLU A 14 11.369 4.032 -6.785 1.00 0.00 C ATOM 189 CD GLU A 14 10.806 4.880 -7.910 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.548 6.079 -7.677 1.00 0.00 O ATOM 191 OE2 GLU A 14 10.623 4.344 -9.023 1.00 0.00 O ATOM 0 H GLU A 14 8.830 4.219 -3.956 1.00 0.00 H new ATOM 0 HA GLU A 14 10.439 2.642 -4.874 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.209 5.279 -5.486 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.912 5.208 -5.078 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.449 3.944 -6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.957 3.025 -6.853 1.00 0.00 H new ATOM 198 N ASN A 15 12.460 2.012 -3.706 1.00 0.00 N ATOM 199 CA ASN A 15 13.629 1.525 -3.007 1.00 0.00 C ATOM 200 C ASN A 15 14.923 2.151 -3.497 1.00 0.00 C ATOM 201 O ASN A 15 15.484 1.734 -4.510 1.00 0.00 O ATOM 202 CB ASN A 15 13.722 0.013 -3.124 1.00 0.00 C ATOM 203 CG ASN A 15 13.824 -0.653 -1.774 1.00 0.00 C ATOM 204 OD1 ASN A 15 14.899 -0.721 -1.178 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.702 -1.149 -1.285 1.00 0.00 N ATOM 0 H ASN A 15 12.012 1.315 -4.301 1.00 0.00 H new ATOM 0 HA ASN A 15 13.505 1.816 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.845 -0.365 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.592 -0.251 -3.725 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.703 -1.612 -0.376 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.835 -1.069 -1.816 1.00 0.00 H new ATOM 212 N PRO A 16 15.456 3.118 -2.739 1.00 0.00 N ATOM 213 CA PRO A 16 16.726 3.751 -3.048 1.00 0.00 C ATOM 214 C PRO A 16 17.841 2.835 -2.578 1.00 0.00 C ATOM 215 O PRO A 16 18.994 3.236 -2.421 1.00 0.00 O ATOM 216 CB PRO A 16 16.700 5.054 -2.229 1.00 0.00 C ATOM 217 CG PRO A 16 15.403 5.043 -1.473 1.00 0.00 C ATOM 218 CD PRO A 16 14.912 3.623 -1.480 1.00 0.00 C ATOM 0 HA PRO A 16 16.884 3.945 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.549 5.103 -1.547 1.00 0.00 H new ATOM 0 HB3 PRO A 16 16.764 5.925 -2.881 1.00 0.00 H new ATOM 0 HG2 PRO A 16 15.547 5.398 -0.452 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.676 5.706 -1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.280 3.060 -0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.824 3.568 -1.455 1.00 0.00 H new ATOM 226 N PHE A 17 17.441 1.592 -2.328 1.00 0.00 N ATOM 227 CA PHE A 17 18.318 0.551 -1.842 1.00 0.00 C ATOM 228 C PHE A 17 18.550 -0.510 -2.906 1.00 0.00 C ATOM 229 O PHE A 17 19.678 -0.755 -3.336 1.00 0.00 O ATOM 230 CB PHE A 17 17.661 -0.104 -0.628 1.00 0.00 C ATOM 231 CG PHE A 17 18.641 -0.644 0.356 1.00 0.00 C ATOM 232 CD1 PHE A 17 19.114 -1.937 0.235 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.088 0.142 1.397 1.00 0.00 C ATOM 234 CE1 PHE A 17 20.025 -2.440 1.144 1.00 0.00 C ATOM 235 CE2 PHE A 17 19.999 -0.350 2.311 1.00 0.00 C ATOM 236 CZ PHE A 17 20.469 -1.644 2.185 1.00 0.00 C ATOM 0 H PHE A 17 16.479 1.282 -2.463 1.00 0.00 H new ATOM 0 HA PHE A 17 19.279 0.993 -1.579 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.023 0.627 -0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.014 -0.913 -0.967 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.769 -2.560 -0.577 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.722 1.153 1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 17 20.389 -3.452 1.042 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.343 0.275 3.122 1.00 0.00 H new ATOM 0 HZ PHE A 17 21.181 -2.033 2.898 1.00 0.00 H new ATOM 246 N PHE A 18 17.461 -1.150 -3.298 1.00 0.00 N ATOM 247 CA PHE A 18 17.496 -2.213 -4.287 1.00 0.00 C ATOM 248 C PHE A 18 17.727 -1.676 -5.695 1.00 0.00 C ATOM 249 O PHE A 18 18.104 -2.429 -6.593 1.00 0.00 O ATOM 250 CB PHE A 18 16.187 -2.993 -4.228 1.00 0.00 C ATOM 251 CG PHE A 18 15.810 -3.410 -2.836 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.752 -3.974 -1.995 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.518 -3.242 -2.370 1.00 0.00 C ATOM 254 CE1 PHE A 18 16.415 -4.367 -0.713 1.00 0.00 C ATOM 255 CE2 PHE A 18 14.172 -3.630 -1.089 1.00 0.00 C ATOM 256 CZ PHE A 18 15.122 -4.195 -0.260 1.00 0.00 C ATOM 0 H PHE A 18 16.528 -0.947 -2.939 1.00 0.00 H new ATOM 0 HA PHE A 18 18.334 -2.870 -4.053 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.388 -2.381 -4.646 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.271 -3.880 -4.856 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.765 -4.109 -2.345 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.771 -2.803 -3.015 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.161 -4.807 -0.068 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.160 -3.492 -0.737 1.00 0.00 H new ATOM 0 HZ PHE A 18 14.854 -4.501 0.740 1.00 0.00 H new ATOM 266 N SER A 19 17.492 -0.379 -5.883 1.00 0.00 N ATOM 267 CA SER A 19 17.669 0.261 -7.184 1.00 0.00 C ATOM 268 C SER A 19 18.418 -0.644 -8.153 1.00 0.00 C ATOM 269 O SER A 19 19.544 -1.066 -7.889 1.00 0.00 O ATOM 270 CB SER A 19 18.407 1.592 -7.032 1.00 0.00 C ATOM 271 OG SER A 19 19.792 1.441 -7.292 1.00 0.00 O ATOM 0 H SER A 19 17.177 0.252 -5.146 1.00 0.00 H new ATOM 0 HA SER A 19 16.677 0.450 -7.595 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.983 2.326 -7.717 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.263 1.978 -6.023 1.00 0.00 H new ATOM 0 HG SER A 19 20.046 0.501 -7.178 1.00 0.00 H new ATOM 277 N GLN A 20 17.774 -0.941 -9.272 1.00 0.00 N ATOM 278 CA GLN A 20 18.356 -1.802 -10.294 1.00 0.00 C ATOM 279 C GLN A 20 18.510 -1.049 -11.612 1.00 0.00 C ATOM 280 O GLN A 20 18.098 0.105 -11.729 1.00 0.00 O ATOM 281 CB GLN A 20 17.481 -3.042 -10.493 1.00 0.00 C ATOM 282 CG GLN A 20 17.157 -3.770 -9.200 1.00 0.00 C ATOM 283 CD GLN A 20 18.299 -4.648 -8.728 1.00 0.00 C ATOM 284 OE1 GLN A 20 18.320 -5.852 -8.987 1.00 0.00 O ATOM 285 NE2 GLN A 20 19.256 -4.049 -8.030 1.00 0.00 N ATOM 0 H GLN A 20 16.841 -0.596 -9.497 1.00 0.00 H new ATOM 0 HA GLN A 20 19.346 -2.114 -9.961 1.00 0.00 H new ATOM 0 HB2 GLN A 20 16.550 -2.746 -10.977 1.00 0.00 H new ATOM 0 HB3 GLN A 20 17.988 -3.729 -11.170 1.00 0.00 H new ATOM 0 HG2 GLN A 20 16.919 -3.041 -8.426 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.267 -4.383 -9.345 1.00 0.00 H new ATOM 0 HE21 GLN A 20 19.198 -3.049 -7.839 1.00 0.00 H new ATOM 0 HE22 GLN A 20 20.050 -4.589 -7.685 1.00 0.00 H new ATOM 294 N PRO A 21 19.109 -1.693 -12.625 1.00 0.00 N ATOM 295 CA PRO A 21 19.317 -1.077 -13.938 1.00 0.00 C ATOM 296 C PRO A 21 18.037 -0.481 -14.517 1.00 0.00 C ATOM 297 O PRO A 21 17.375 -1.098 -15.352 1.00 0.00 O ATOM 298 CB PRO A 21 19.806 -2.243 -14.801 1.00 0.00 C ATOM 299 CG PRO A 21 20.440 -3.182 -13.835 1.00 0.00 C ATOM 300 CD PRO A 21 19.633 -3.071 -12.573 1.00 0.00 C ATOM 0 HA PRO A 21 20.015 -0.241 -13.888 1.00 0.00 H new ATOM 0 HB2 PRO A 21 18.981 -2.717 -15.332 1.00 0.00 H new ATOM 0 HB3 PRO A 21 20.519 -1.908 -15.554 1.00 0.00 H new ATOM 0 HG2 PRO A 21 20.431 -4.203 -14.217 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.482 -2.917 -13.658 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.829 -3.806 -12.544 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.247 -3.235 -11.687 1.00 0.00 H new ATOM 308 N GLY A 22 17.701 0.728 -14.078 1.00 0.00 N ATOM 309 CA GLY A 22 16.511 1.396 -14.576 1.00 0.00 C ATOM 310 C GLY A 22 15.305 1.256 -13.663 1.00 0.00 C ATOM 311 O GLY A 22 14.167 1.286 -14.130 1.00 0.00 O ATOM 0 H GLY A 22 18.231 1.258 -13.386 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.730 2.455 -14.714 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.262 0.992 -15.557 1.00 0.00 H new ATOM 315 N ALA A 23 15.542 1.110 -12.363 1.00 0.00 N ATOM 316 CA ALA A 23 14.447 0.978 -11.409 1.00 0.00 C ATOM 317 C ALA A 23 14.953 1.003 -9.986 1.00 0.00 C ATOM 318 O ALA A 23 15.772 0.182 -9.580 1.00 0.00 O ATOM 319 CB ALA A 23 13.650 -0.290 -11.680 1.00 0.00 C ATOM 0 H ALA A 23 16.474 1.080 -11.949 1.00 0.00 H new ATOM 0 HA ALA A 23 13.784 1.834 -11.538 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.838 -0.370 -10.958 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.237 -0.252 -12.688 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.304 -1.157 -11.589 1.00 0.00 H new ATOM 325 N PRO A 24 14.464 1.972 -9.214 1.00 0.00 N ATOM 326 CA PRO A 24 14.844 2.160 -7.832 1.00 0.00 C ATOM 327 C PRO A 24 13.930 1.410 -6.868 1.00 0.00 C ATOM 328 O PRO A 24 13.630 1.896 -5.781 1.00 0.00 O ATOM 329 CB PRO A 24 14.713 3.678 -7.658 1.00 0.00 C ATOM 330 CG PRO A 24 13.917 4.183 -8.828 1.00 0.00 C ATOM 331 CD PRO A 24 13.500 2.988 -9.631 1.00 0.00 C ATOM 0 HA PRO A 24 15.839 1.773 -7.611 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.214 3.918 -6.719 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.695 4.150 -7.627 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.045 4.741 -8.487 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.514 4.864 -9.434 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.475 2.689 -9.411 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.552 3.181 -10.702 1.00 0.00 H new ATOM 339 N ILE A 25 13.508 0.216 -7.277 1.00 0.00 N ATOM 340 CA ILE A 25 12.644 -0.628 -6.473 1.00 0.00 C ATOM 341 C ILE A 25 11.670 0.169 -5.624 1.00 0.00 C ATOM 342 O ILE A 25 11.588 1.387 -5.747 1.00 0.00 O ATOM 343 CB ILE A 25 13.465 -1.596 -5.615 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.272 -2.476 -6.543 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.533 -2.451 -4.793 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.425 -2.970 -7.683 1.00 0.00 C ATOM 0 H ILE A 25 13.759 -0.190 -8.179 1.00 0.00 H new ATOM 0 HA ILE A 25 12.041 -1.212 -7.168 1.00 0.00 H new ATOM 0 HB ILE A 25 14.126 -1.045 -4.945 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.123 -1.917 -6.932 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.674 -3.324 -5.989 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.116 -3.140 -4.182 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.930 -1.814 -4.146 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.879 -3.018 -5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.027 -3.601 -8.337 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.588 -3.548 -7.291 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.045 -2.120 -8.249 1.00 0.00 H new ATOM 358 N LEU A 26 10.874 -0.531 -4.815 1.00 0.00 N ATOM 359 CA LEU A 26 9.851 0.119 -4.018 1.00 0.00 C ATOM 360 C LEU A 26 9.450 -0.663 -2.797 1.00 0.00 C ATOM 361 O LEU A 26 10.148 -1.561 -2.325 1.00 0.00 O ATOM 362 CB LEU A 26 8.634 0.272 -4.886 1.00 0.00 C ATOM 363 CG LEU A 26 8.943 0.052 -6.346 1.00 0.00 C ATOM 364 CD1 LEU A 26 7.740 -0.490 -7.077 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.437 1.329 -7.002 1.00 0.00 C ATOM 0 H LEU A 26 10.923 -1.543 -4.699 1.00 0.00 H new ATOM 0 HA LEU A 26 10.258 1.069 -3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.871 -0.438 -4.567 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.217 1.270 -4.751 1.00 0.00 H new ATOM 0 HG LEU A 26 9.741 -0.688 -6.406 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.989 -0.640 -8.127 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.444 -1.441 -6.635 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.916 0.219 -6.997 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.651 1.138 -8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.670 2.099 -6.922 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.345 1.667 -6.502 1.00 0.00 H new ATOM 377 N GLN A 27 8.285 -0.287 -2.317 1.00 0.00 N ATOM 378 CA GLN A 27 7.677 -0.906 -1.150 1.00 0.00 C ATOM 379 C GLN A 27 6.549 -0.036 -0.613 1.00 0.00 C ATOM 380 O GLN A 27 6.738 0.746 0.319 1.00 0.00 O ATOM 381 CB GLN A 27 8.726 -1.152 -0.075 1.00 0.00 C ATOM 382 CG GLN A 27 8.149 -1.615 1.251 1.00 0.00 C ATOM 383 CD GLN A 27 8.970 -2.721 1.884 1.00 0.00 C ATOM 384 OE1 GLN A 27 10.064 -3.040 1.419 1.00 0.00 O ATOM 385 NE2 GLN A 27 8.446 -3.312 2.952 1.00 0.00 N ATOM 0 H GLN A 27 7.726 0.462 -2.725 1.00 0.00 H new ATOM 0 HA GLN A 27 7.256 -1.867 -1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.432 -1.901 -0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.290 -0.233 0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.095 -0.769 1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.129 -1.966 1.097 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.536 -3.016 3.304 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.954 -4.062 3.420 1.00 0.00 H new ATOM 394 N CYS A 28 5.379 -0.176 -1.229 1.00 0.00 N ATOM 395 CA CYS A 28 4.199 0.593 -0.851 1.00 0.00 C ATOM 396 C CYS A 28 4.292 1.055 0.600 1.00 0.00 C ATOM 397 O CYS A 28 4.186 0.249 1.525 1.00 0.00 O ATOM 398 CB CYS A 28 2.922 -0.231 -1.046 1.00 0.00 C ATOM 399 SG CYS A 28 1.561 0.686 -1.843 1.00 0.00 S ATOM 0 H CYS A 28 5.223 -0.823 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 28 4.157 1.468 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.157 -1.109 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.583 -0.592 -0.075 1.00 0.00 H new ATOM 404 N MET A 29 4.497 2.351 0.794 1.00 0.00 N ATOM 405 CA MET A 29 4.609 2.909 2.134 1.00 0.00 C ATOM 406 C MET A 29 3.585 4.016 2.352 1.00 0.00 C ATOM 407 O MET A 29 3.358 4.850 1.477 1.00 0.00 O ATOM 408 CB MET A 29 6.022 3.447 2.361 1.00 0.00 C ATOM 409 CG MET A 29 6.296 3.854 3.798 1.00 0.00 C ATOM 410 SD MET A 29 5.623 2.687 4.994 1.00 0.00 S ATOM 411 CE MET A 29 6.879 2.760 6.268 1.00 0.00 C ATOM 0 H MET A 29 4.589 3.034 0.042 1.00 0.00 H new ATOM 0 HA MET A 29 4.409 2.114 2.853 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.743 2.685 2.064 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.182 4.308 1.712 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.372 3.940 3.947 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.869 4.840 3.979 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.609 2.090 7.084 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.839 2.455 5.851 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.955 3.780 6.646 1.00 0.00 H new ATOM 874 N CYS A 59 -6.157 -0.758 2.976 1.00 0.00 N ATOM 875 CA CYS A 59 -4.735 -1.074 3.030 1.00 0.00 C ATOM 876 C CYS A 59 -4.179 -1.335 1.636 1.00 0.00 C ATOM 877 O CYS A 59 -4.861 -1.897 0.779 1.00 0.00 O ATOM 878 CB CYS A 59 -4.484 -2.282 3.934 1.00 0.00 C ATOM 879 SG CYS A 59 -3.942 -1.836 5.617 1.00 0.00 S ATOM 0 HA CYS A 59 -4.217 -0.211 3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.398 -2.872 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.727 -2.918 3.474 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.755 -2.918 6.314 1.00 0.00 H new ATOM 884 N CYS A 60 -2.937 -0.920 1.417 1.00 0.00 N ATOM 885 CA CYS A 60 -2.285 -1.101 0.125 1.00 0.00 C ATOM 886 C CYS A 60 -1.727 -2.514 -0.017 1.00 0.00 C ATOM 887 O CYS A 60 -1.689 -3.281 0.947 1.00 0.00 O ATOM 888 CB CYS A 60 -1.158 -0.080 -0.052 1.00 0.00 C ATOM 889 SG CYS A 60 -1.269 1.360 1.060 1.00 0.00 S ATOM 0 H CYS A 60 -2.360 -0.455 2.118 1.00 0.00 H new ATOM 0 HA CYS A 60 -3.035 -0.946 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.203 -0.579 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.161 0.271 -1.084 1.00 0.00 H new ATOM 894 N VAL A 61 -1.290 -2.845 -1.227 1.00 0.00 N ATOM 895 CA VAL A 61 -0.722 -4.159 -1.516 1.00 0.00 C ATOM 896 C VAL A 61 -0.370 -4.278 -2.994 1.00 0.00 C ATOM 897 O VAL A 61 -0.761 -5.233 -3.664 1.00 0.00 O ATOM 898 CB VAL A 61 -1.684 -5.301 -1.129 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.213 -5.985 0.145 1.00 0.00 C ATOM 900 CG2 VAL A 61 -3.105 -4.779 -0.971 1.00 0.00 C ATOM 0 H VAL A 61 -1.318 -2.217 -2.030 1.00 0.00 H new ATOM 0 HA VAL A 61 0.182 -4.253 -0.914 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.684 -6.038 -1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.903 -6.788 0.403 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.217 -6.399 -0.011 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.181 -5.259 0.957 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.766 -5.601 -0.698 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.129 -4.019 -0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.439 -4.342 -1.912 1.00 0.00 H new ATOM 910 N ALA A 62 0.377 -3.294 -3.484 1.00 0.00 N ATOM 911 CA ALA A 62 0.804 -3.253 -4.879 1.00 0.00 C ATOM 912 C ALA A 62 -0.155 -4.006 -5.802 1.00 0.00 C ATOM 913 O ALA A 62 -0.155 -5.236 -5.847 1.00 0.00 O ATOM 914 CB ALA A 62 2.214 -3.807 -5.014 1.00 0.00 C ATOM 0 H ALA A 62 0.703 -2.504 -2.927 1.00 0.00 H new ATOM 0 HA ALA A 62 0.795 -2.208 -5.190 1.00 0.00 H new ATOM 0 HB1 ALA A 62 2.521 -3.771 -6.059 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.899 -3.208 -4.414 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.234 -4.840 -4.666 1.00 0.00 H new ATOM 920 N LYS A 63 -0.948 -3.253 -6.561 1.00 0.00 N ATOM 921 CA LYS A 63 -1.885 -3.834 -7.506 1.00 0.00 C ATOM 922 C LYS A 63 -1.137 -4.786 -8.417 1.00 0.00 C ATOM 923 O LYS A 63 -1.629 -5.853 -8.780 1.00 0.00 O ATOM 924 CB LYS A 63 -2.542 -2.726 -8.329 1.00 0.00 C ATOM 925 CG LYS A 63 -3.693 -3.204 -9.196 1.00 0.00 C ATOM 926 CD LYS A 63 -4.089 -2.151 -10.219 1.00 0.00 C ATOM 927 CE LYS A 63 -4.798 -0.976 -9.567 1.00 0.00 C ATOM 928 NZ LYS A 63 -5.580 -0.183 -10.554 1.00 0.00 N ATOM 0 H LYS A 63 -0.956 -2.233 -6.536 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.662 -4.378 -6.970 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.906 -1.952 -7.653 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.788 -2.264 -8.966 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.408 -4.123 -9.709 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.550 -3.443 -8.567 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.200 -1.796 -10.740 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.740 -2.599 -10.969 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.464 -1.342 -8.786 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.064 -0.332 -9.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.049 0.609 -10.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.941 0.188 -11.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.298 -0.791 -10.997 1.00 0.00 H new ATOM 942 N SER A 64 0.077 -4.380 -8.756 1.00 0.00 N ATOM 943 CA SER A 64 0.954 -5.170 -9.601 1.00 0.00 C ATOM 944 C SER A 64 2.391 -4.992 -9.144 1.00 0.00 C ATOM 945 O SER A 64 2.923 -3.883 -9.143 1.00 0.00 O ATOM 946 CB SER A 64 0.810 -4.766 -11.066 1.00 0.00 C ATOM 947 OG SER A 64 -0.144 -5.578 -11.729 1.00 0.00 O ATOM 0 H SER A 64 0.480 -3.494 -8.452 1.00 0.00 H new ATOM 0 HA SER A 64 0.673 -6.220 -9.514 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.509 -3.720 -11.130 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.775 -4.851 -11.566 1.00 0.00 H new ATOM 0 HG SER A 64 -0.218 -5.297 -12.665 1.00 0.00 H new ATOM 953 N TYR A 65 3.002 -6.088 -8.730 1.00 0.00 N ATOM 954 CA TYR A 65 4.371 -6.057 -8.237 1.00 0.00 C ATOM 955 C TYR A 65 5.348 -6.620 -9.244 1.00 0.00 C ATOM 956 O TYR A 65 5.009 -7.513 -10.021 1.00 0.00 O ATOM 957 CB TYR A 65 4.485 -6.875 -6.954 1.00 0.00 C ATOM 958 CG TYR A 65 3.679 -8.154 -6.969 1.00 0.00 C ATOM 959 CD1 TYR A 65 4.049 -9.222 -7.778 1.00 0.00 C ATOM 960 CD2 TYR A 65 2.554 -8.295 -6.169 1.00 0.00 C ATOM 961 CE1 TYR A 65 3.315 -10.394 -7.790 1.00 0.00 C ATOM 962 CE2 TYR A 65 1.816 -9.463 -6.175 1.00 0.00 C ATOM 963 CZ TYR A 65 2.200 -10.509 -6.986 1.00 0.00 C ATOM 964 OH TYR A 65 1.466 -11.672 -6.995 1.00 0.00 O ATOM 0 H TYR A 65 2.572 -7.013 -8.725 1.00 0.00 H new ATOM 0 HA TYR A 65 4.618 -5.011 -8.053 1.00 0.00 H new ATOM 0 HB2 TYR A 65 5.533 -7.120 -6.783 1.00 0.00 H new ATOM 0 HB3 TYR A 65 4.159 -6.262 -6.114 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.923 -9.135 -8.407 1.00 0.00 H new ATOM 0 HD2 TYR A 65 2.250 -7.478 -5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.613 -11.215 -8.425 1.00 0.00 H new ATOM 0 HE2 TYR A 65 0.942 -9.556 -5.547 1.00 0.00 H new ATOM 0 HH TYR A 65 0.714 -11.589 -6.372 1.00 0.00 H new ATOM 974 N ASN A 66 6.584 -6.142 -9.187 1.00 0.00 N ATOM 975 CA ASN A 66 7.615 -6.670 -10.066 1.00 0.00 C ATOM 976 C ASN A 66 8.717 -7.224 -9.199 1.00 0.00 C ATOM 977 O ASN A 66 9.887 -7.290 -9.574 1.00 0.00 O ATOM 978 CB ASN A 66 8.143 -5.604 -11.018 1.00 0.00 C ATOM 979 CG ASN A 66 8.432 -6.150 -12.403 1.00 0.00 C ATOM 980 OD1 ASN A 66 8.139 -5.505 -13.411 1.00 0.00 O ATOM 981 ND2 ASN A 66 9.011 -7.344 -12.461 1.00 0.00 N ATOM 0 H ASN A 66 6.892 -5.404 -8.554 1.00 0.00 H new ATOM 0 HA ASN A 66 7.198 -7.457 -10.694 1.00 0.00 H new ATOM 0 HB2 ASN A 66 7.414 -4.797 -11.094 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.054 -5.172 -10.604 1.00 0.00 H new ATOM 0 HD21 ASN A 66 9.230 -7.761 -13.366 1.00 0.00 H new ATOM 0 HD22 ASN A 66 9.237 -7.844 -11.601 1.00 0.00 H new ATOM 988 N ARG A 67 8.279 -7.599 -8.016 1.00 0.00 N ATOM 989 CA ARG A 67 9.131 -8.154 -6.974 1.00 0.00 C ATOM 990 C ARG A 67 10.544 -8.394 -7.467 1.00 0.00 C ATOM 991 O ARG A 67 10.796 -9.253 -8.311 1.00 0.00 O ATOM 992 CB ARG A 67 8.544 -9.454 -6.449 1.00 0.00 C ATOM 993 CG ARG A 67 8.031 -10.337 -7.555 1.00 0.00 C ATOM 994 CD ARG A 67 8.320 -11.804 -7.282 1.00 0.00 C ATOM 995 NE ARG A 67 7.188 -12.661 -7.622 1.00 0.00 N ATOM 996 CZ ARG A 67 6.359 -13.187 -6.725 1.00 0.00 C ATOM 997 NH1 ARG A 67 6.524 -12.943 -5.430 1.00 0.00 N ATOM 998 NH2 ARG A 67 5.361 -13.962 -7.124 1.00 0.00 N ATOM 0 H ARG A 67 7.299 -7.527 -7.741 1.00 0.00 H new ATOM 0 HA ARG A 67 9.176 -7.421 -6.168 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.305 -9.991 -5.882 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.731 -9.230 -5.759 1.00 0.00 H new ATOM 0 HG2 ARG A 67 6.957 -10.192 -7.667 1.00 0.00 H new ATOM 0 HG3 ARG A 67 8.492 -10.044 -8.498 1.00 0.00 H new ATOM 0 HD2 ARG A 67 9.193 -12.114 -7.856 1.00 0.00 H new ATOM 0 HD3 ARG A 67 8.569 -11.934 -6.229 1.00 0.00 H new ATOM 0 HE ARG A 67 7.023 -12.869 -8.607 1.00 0.00 H new ATOM 0 HH11 ARG A 67 7.291 -12.348 -5.117 1.00 0.00 H new ATOM 0 HH12 ARG A 67 5.884 -13.350 -4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 67 5.230 -14.154 -8.117 1.00 0.00 H new ATOM 0 HH22 ARG A 67 4.724 -14.367 -6.438 1.00 0.00 H new ATOM 1012 N VAL A 68 11.454 -7.635 -6.903 1.00 0.00 N ATOM 1013 CA VAL A 68 12.866 -7.742 -7.227 1.00 0.00 C ATOM 1014 C VAL A 68 13.621 -8.247 -6.012 1.00 0.00 C ATOM 1015 O VAL A 68 14.677 -7.725 -5.656 1.00 0.00 O ATOM 1016 CB VAL A 68 13.461 -6.387 -7.676 1.00 0.00 C ATOM 1017 CG1 VAL A 68 12.566 -5.710 -8.707 1.00 0.00 C ATOM 1018 CG2 VAL A 68 13.679 -5.468 -6.480 1.00 0.00 C ATOM 0 H VAL A 68 11.240 -6.923 -6.205 1.00 0.00 H new ATOM 0 HA VAL A 68 12.967 -8.440 -8.058 1.00 0.00 H new ATOM 0 HB VAL A 68 14.427 -6.586 -8.140 1.00 0.00 H new ATOM 0 HG11 VAL A 68 13.009 -4.759 -9.005 1.00 0.00 H new ATOM 0 HG12 VAL A 68 12.466 -6.354 -9.581 1.00 0.00 H new ATOM 0 HG13 VAL A 68 11.582 -5.532 -8.274 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.098 -4.521 -6.820 1.00 0.00 H new ATOM 0 HG22 VAL A 68 12.726 -5.285 -5.983 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.369 -5.939 -5.780 1.00 0.00 H new ATOM 1028 N THR A 69 13.042 -9.255 -5.367 1.00 0.00 N ATOM 1029 CA THR A 69 13.618 -9.835 -4.161 1.00 0.00 C ATOM 1030 C THR A 69 15.092 -9.503 -4.034 1.00 0.00 C ATOM 1031 O THR A 69 15.904 -9.880 -4.878 1.00 0.00 O ATOM 1032 CB THR A 69 13.436 -11.346 -4.108 1.00 0.00 C ATOM 1033 OG1 THR A 69 12.063 -11.692 -4.059 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.114 -11.953 -2.899 1.00 0.00 C ATOM 0 H THR A 69 12.168 -9.689 -5.663 1.00 0.00 H new ATOM 0 HA THR A 69 13.078 -9.392 -3.324 1.00 0.00 H new ATOM 0 HB THR A 69 13.892 -11.740 -5.016 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.972 -12.667 -4.027 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.960 -13.032 -2.899 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.182 -11.739 -2.935 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.689 -11.526 -1.991 1.00 0.00 H new ATOM 1042 N VAL A 70 15.426 -8.792 -2.973 1.00 0.00 N ATOM 1043 CA VAL A 70 16.799 -8.398 -2.727 1.00 0.00 C ATOM 1044 C VAL A 70 17.323 -8.965 -1.426 1.00 0.00 C ATOM 1045 O VAL A 70 16.687 -9.797 -0.780 1.00 0.00 O ATOM 1046 CB VAL A 70 16.954 -6.871 -2.682 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.170 -6.435 -3.484 1.00 0.00 C ATOM 1048 CG2 VAL A 70 15.692 -6.183 -3.186 1.00 0.00 C ATOM 0 H VAL A 70 14.762 -8.475 -2.266 1.00 0.00 H new ATOM 0 HA VAL A 70 17.377 -8.800 -3.559 1.00 0.00 H new ATOM 0 HB VAL A 70 17.106 -6.572 -1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.264 -5.350 -3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.066 -6.894 -3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.053 -6.748 -4.521 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.826 -5.102 -3.145 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.499 -6.486 -4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.847 -6.468 -2.559 1.00 0.00 H new ATOM 1058 N MET A 71 18.498 -8.494 -1.060 1.00 0.00 N ATOM 1059 CA MET A 71 19.156 -8.919 0.155 1.00 0.00 C ATOM 1060 C MET A 71 18.876 -10.381 0.458 1.00 0.00 C ATOM 1061 O MET A 71 18.944 -11.236 -0.425 1.00 0.00 O ATOM 1062 CB MET A 71 18.721 -8.047 1.324 1.00 0.00 C ATOM 1063 CG MET A 71 19.408 -6.709 1.325 1.00 0.00 C ATOM 1064 SD MET A 71 20.171 -6.313 2.909 1.00 0.00 S ATOM 1065 CE MET A 71 19.377 -4.753 3.282 1.00 0.00 C ATOM 0 H MET A 71 19.023 -7.805 -1.599 1.00 0.00 H new ATOM 0 HA MET A 71 20.230 -8.808 0.007 1.00 0.00 H new ATOM 0 HB2 MET A 71 17.642 -7.899 1.282 1.00 0.00 H new ATOM 0 HB3 MET A 71 18.936 -8.564 2.259 1.00 0.00 H new ATOM 0 HG2 MET A 71 20.171 -6.698 0.547 1.00 0.00 H new ATOM 0 HG3 MET A 71 18.684 -5.934 1.073 1.00 0.00 H new ATOM 0 HE1 MET A 71 20.132 -4.019 3.566 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.839 -4.399 2.402 1.00 0.00 H new ATOM 0 HE3 MET A 71 18.676 -4.889 4.105 1.00 0.00 H new ATOM 1075 N GLY A 72 18.565 -10.660 1.715 1.00 0.00 N ATOM 1076 CA GLY A 72 18.283 -12.010 2.119 1.00 0.00 C ATOM 1077 C GLY A 72 16.958 -12.510 1.579 1.00 0.00 C ATOM 1078 O GLY A 72 16.542 -13.631 1.872 1.00 0.00 O ATOM 0 H GLY A 72 18.504 -9.968 2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 72 19.083 -12.664 1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 72 18.273 -12.066 3.208 1.00 0.00 H new ATOM 1082 N GLY A 73 16.294 -11.671 0.789 1.00 0.00 N ATOM 1083 CA GLY A 73 15.014 -12.038 0.216 1.00 0.00 C ATOM 1084 C GLY A 73 13.995 -10.917 0.308 1.00 0.00 C ATOM 1085 O GLY A 73 12.790 -11.169 0.358 1.00 0.00 O ATOM 0 H GLY A 73 16.623 -10.739 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 73 15.153 -12.314 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 73 14.628 -12.919 0.730 1.00 0.00 H new ATOM 1089 N PHE A 74 14.476 -9.675 0.330 1.00 0.00 N ATOM 1090 CA PHE A 74 13.592 -8.517 0.415 1.00 0.00 C ATOM 1091 C PHE A 74 12.729 -8.408 -0.830 1.00 0.00 C ATOM 1092 O PHE A 74 13.225 -8.126 -1.920 1.00 0.00 O ATOM 1093 CB PHE A 74 14.396 -7.230 0.592 1.00 0.00 C ATOM 1094 CG PHE A 74 14.880 -6.996 1.997 1.00 0.00 C ATOM 1095 CD1 PHE A 74 15.769 -7.875 2.595 1.00 0.00 C ATOM 1096 CD2 PHE A 74 14.449 -5.892 2.717 1.00 0.00 C ATOM 1097 CE1 PHE A 74 16.217 -7.658 3.884 1.00 0.00 C ATOM 1098 CE2 PHE A 74 14.895 -5.671 4.007 1.00 0.00 C ATOM 1099 CZ PHE A 74 15.781 -6.555 4.591 1.00 0.00 C ATOM 0 H PHE A 74 15.469 -9.447 0.290 1.00 0.00 H new ATOM 0 HA PHE A 74 12.949 -8.655 1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 74 15.256 -7.257 -0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 74 13.780 -6.385 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 74 16.115 -8.739 2.048 1.00 0.00 H new ATOM 0 HD2 PHE A 74 13.757 -5.197 2.265 1.00 0.00 H new ATOM 0 HE1 PHE A 74 16.909 -8.352 4.339 1.00 0.00 H new ATOM 0 HE2 PHE A 74 14.551 -4.808 4.557 1.00 0.00 H new ATOM 0 HZ PHE A 74 16.132 -6.384 5.598 1.00 0.00 H new ATOM 1109 N LYS A 75 11.436 -8.634 -0.660 1.00 0.00 N ATOM 1110 CA LYS A 75 10.497 -8.570 -1.771 1.00 0.00 C ATOM 1111 C LYS A 75 9.769 -7.231 -1.815 1.00 0.00 C ATOM 1112 O LYS A 75 8.836 -6.992 -1.048 1.00 0.00 O ATOM 1113 CB LYS A 75 9.479 -9.709 -1.668 1.00 0.00 C ATOM 1114 CG LYS A 75 10.109 -11.093 -1.622 1.00 0.00 C ATOM 1115 CD LYS A 75 9.269 -12.111 -2.378 1.00 0.00 C ATOM 1116 CE LYS A 75 9.246 -13.457 -1.670 1.00 0.00 C ATOM 1117 NZ LYS A 75 8.850 -13.329 -0.240 1.00 0.00 N ATOM 0 H LYS A 75 11.011 -8.864 0.238 1.00 0.00 H new ATOM 0 HA LYS A 75 11.069 -8.674 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 75 8.876 -9.565 -0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.801 -9.657 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.110 -11.053 -2.052 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.220 -11.409 -0.585 1.00 0.00 H new ATOM 0 HD2 LYS A 75 8.250 -11.737 -2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 75 9.667 -12.236 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 75 8.550 -14.123 -2.180 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.232 -13.917 -1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 8.350 -14.190 0.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.700 -13.201 0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 8.223 -12.507 -0.126 1.00 0.00 H new ATOM 1131 N VAL A 76 10.190 -6.369 -2.736 1.00 0.00 N ATOM 1132 CA VAL A 76 9.567 -5.059 -2.907 1.00 0.00 C ATOM 1133 C VAL A 76 8.428 -5.159 -3.862 1.00 0.00 C ATOM 1134 O VAL A 76 7.922 -4.152 -4.359 1.00 0.00 O ATOM 1135 CB VAL A 76 10.551 -4.039 -3.505 1.00 0.00 C ATOM 1136 CG1 VAL A 76 11.737 -3.835 -2.579 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.004 -4.572 -4.860 1.00 0.00 C ATOM 0 H VAL A 76 10.962 -6.554 -3.377 1.00 0.00 H new ATOM 0 HA VAL A 76 9.241 -4.733 -1.919 1.00 0.00 H new ATOM 0 HB VAL A 76 10.067 -3.070 -3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.422 -3.110 -3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.387 -3.465 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.255 -4.784 -2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.705 -3.870 -5.312 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.493 -5.537 -4.726 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.139 -4.691 -5.512 1.00 0.00 H new ATOM 1147 N GLU A 77 8.065 -6.382 -4.149 1.00 0.00 N ATOM 1148 CA GLU A 77 7.012 -6.636 -5.112 1.00 0.00 C ATOM 1149 C GLU A 77 7.064 -5.502 -6.112 1.00 0.00 C ATOM 1150 O GLU A 77 6.045 -4.982 -6.556 1.00 0.00 O ATOM 1151 CB GLU A 77 5.649 -6.703 -4.417 1.00 0.00 C ATOM 1152 CG GLU A 77 5.721 -6.497 -2.912 1.00 0.00 C ATOM 1153 CD GLU A 77 5.936 -7.792 -2.153 1.00 0.00 C ATOM 1154 OE1 GLU A 77 5.955 -8.861 -2.796 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.085 -7.736 -0.914 1.00 0.00 O ATOM 0 H GLU A 77 8.477 -7.218 -3.735 1.00 0.00 H new ATOM 0 HA GLU A 77 7.153 -7.595 -5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 77 4.994 -5.946 -4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.194 -7.672 -4.621 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.533 -5.807 -2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.798 -6.029 -2.569 1.00 0.00 H new ATOM 1162 N ASN A 78 8.306 -5.104 -6.401 1.00 0.00 N ATOM 1163 CA ASN A 78 8.602 -3.987 -7.276 1.00 0.00 C ATOM 1164 C ASN A 78 7.300 -3.367 -7.716 1.00 0.00 C ATOM 1165 O ASN A 78 6.894 -3.453 -8.875 1.00 0.00 O ATOM 1166 CB ASN A 78 9.416 -4.431 -8.465 1.00 0.00 C ATOM 1167 CG ASN A 78 9.536 -3.335 -9.484 1.00 0.00 C ATOM 1168 OD1 ASN A 78 8.956 -2.260 -9.332 1.00 0.00 O ATOM 1169 ND2 ASN A 78 10.286 -3.596 -10.530 1.00 0.00 N ATOM 0 H ASN A 78 9.138 -5.559 -6.025 1.00 0.00 H new ATOM 0 HA ASN A 78 9.198 -3.249 -6.738 1.00 0.00 H new ATOM 0 HB2 ASN A 78 10.410 -4.734 -8.135 1.00 0.00 H new ATOM 0 HB3 ASN A 78 8.951 -5.305 -8.921 1.00 0.00 H new ATOM 0 HD21 ASN A 78 10.407 -2.893 -11.259 1.00 0.00 H new ATOM 0 HD22 ASN A 78 10.748 -4.502 -10.613 1.00 0.00 H new ATOM 1176 N HIS A 79 6.618 -2.818 -6.736 1.00 0.00 N ATOM 1177 CA HIS A 79 5.306 -2.251 -6.932 1.00 0.00 C ATOM 1178 C HIS A 79 5.161 -1.451 -8.200 1.00 0.00 C ATOM 1179 O HIS A 79 5.554 -0.290 -8.294 1.00 0.00 O ATOM 1180 CB HIS A 79 4.887 -1.432 -5.729 1.00 0.00 C ATOM 1181 CG HIS A 79 4.844 -2.269 -4.514 1.00 0.00 C ATOM 1182 ND1 HIS A 79 4.459 -1.833 -3.278 1.00 0.00 N ATOM 1183 CD2 HIS A 79 5.178 -3.565 -4.379 1.00 0.00 C ATOM 1184 CE1 HIS A 79 4.578 -2.864 -2.430 1.00 0.00 C ATOM 1185 NE2 HIS A 79 5.009 -3.945 -3.052 1.00 0.00 N ATOM 0 H HIS A 79 6.961 -2.753 -5.777 1.00 0.00 H new ATOM 0 HA HIS A 79 4.634 -3.102 -7.043 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.585 -0.608 -5.584 1.00 0.00 H new ATOM 0 HB3 HIS A 79 3.906 -0.991 -5.907 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.139 -0.893 -3.043 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.523 -4.208 -5.175 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.351 -2.816 -1.375 1.00 0.00 H new ATOM 1193 N THR A 80 4.529 -2.091 -9.153 1.00 0.00 N ATOM 1194 CA THR A 80 4.238 -1.473 -10.432 1.00 0.00 C ATOM 1195 C THR A 80 2.953 -0.669 -10.295 1.00 0.00 C ATOM 1196 O THR A 80 2.689 0.257 -11.062 1.00 0.00 O ATOM 1197 CB THR A 80 4.105 -2.542 -11.512 1.00 0.00 C ATOM 1198 OG1 THR A 80 2.761 -2.962 -11.641 1.00 0.00 O ATOM 1199 CG2 THR A 80 4.944 -3.765 -11.222 1.00 0.00 C ATOM 0 H THR A 80 4.201 -3.053 -9.069 1.00 0.00 H new ATOM 0 HA THR A 80 5.050 -0.808 -10.725 1.00 0.00 H new ATOM 0 HB THR A 80 4.456 -2.079 -12.434 1.00 0.00 H new ATOM 0 HG1 THR A 80 2.547 -3.086 -12.589 1.00 0.00 H new ATOM 0 HG21 THR A 80 4.813 -4.494 -12.021 1.00 0.00 H new ATOM 0 HG22 THR A 80 5.994 -3.480 -11.160 1.00 0.00 H new ATOM 0 HG23 THR A 80 4.631 -4.205 -10.275 1.00 0.00 H new ATOM 1207 N ALA A 81 2.171 -1.035 -9.280 1.00 0.00 N ATOM 1208 CA ALA A 81 0.913 -0.367 -8.978 1.00 0.00 C ATOM 1209 C ALA A 81 0.464 -0.724 -7.565 1.00 0.00 C ATOM 1210 O ALA A 81 0.736 -1.823 -7.091 1.00 0.00 O ATOM 1211 CB ALA A 81 -0.153 -0.756 -9.989 1.00 0.00 C ATOM 0 H ALA A 81 2.395 -1.803 -8.647 1.00 0.00 H new ATOM 0 HA ALA A 81 1.063 0.711 -9.039 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -1.086 -0.247 -9.748 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.170 -0.466 -10.989 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -0.309 -1.834 -9.957 1.00 0.00 H new ATOM 1217 N CYS A 82 -0.220 0.200 -6.893 1.00 0.00 N ATOM 1218 CA CYS A 82 -0.698 -0.048 -5.533 1.00 0.00 C ATOM 1219 C CYS A 82 -2.188 0.245 -5.415 1.00 0.00 C ATOM 1220 O CYS A 82 -2.707 1.153 -6.063 1.00 0.00 O ATOM 1221 CB CYS A 82 0.092 0.774 -4.516 1.00 0.00 C ATOM 1222 SG CYS A 82 1.388 -0.190 -3.666 1.00 0.00 S ATOM 0 H CYS A 82 -0.455 1.121 -7.264 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.540 -1.104 -5.314 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.552 1.622 -5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.595 1.180 -3.774 1.00 0.00 H new ATOM 1227 N HIS A 83 -2.873 -0.545 -4.594 1.00 0.00 N ATOM 1228 CA HIS A 83 -4.310 -0.385 -4.401 1.00 0.00 C ATOM 1229 C HIS A 83 -4.702 -0.578 -2.940 1.00 0.00 C ATOM 1230 O HIS A 83 -4.427 -1.620 -2.344 1.00 0.00 O ATOM 1231 CB HIS A 83 -5.064 -1.389 -5.271 1.00 0.00 C ATOM 1232 CG HIS A 83 -4.687 -2.814 -5.000 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.476 -3.393 -4.818 1.00 0.00 N flip ATOM 1234 CD2 HIS A 83 -5.614 -3.828 -4.883 1.00 0.00 C flip ATOM 1235 CE1 HIS A 83 -3.691 -4.730 -4.597 1.00 0.00 C flip ATOM 1236 NE2 HIS A 83 -4.989 -4.967 -4.641 1.00 0.00 N flip ATOM 0 H HIS A 83 -2.456 -1.302 -4.052 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.577 0.631 -4.692 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -6.135 -1.267 -5.108 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.874 -1.164 -6.320 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -6.684 -3.710 -4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.924 -5.468 -4.416 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -5.434 -5.875 -4.510 1.00 0.00 H new ATOM 1245 N CYS A 84 -5.357 0.431 -2.374 1.00 0.00 N ATOM 1246 CA CYS A 84 -5.802 0.379 -0.987 1.00 0.00 C ATOM 1247 C CYS A 84 -7.097 -0.420 -0.867 1.00 0.00 C ATOM 1248 O CYS A 84 -8.121 -0.050 -1.443 1.00 0.00 O ATOM 1249 CB CYS A 84 -6.016 1.794 -0.447 1.00 0.00 C ATOM 1250 SG CYS A 84 -5.285 2.086 1.196 1.00 0.00 S ATOM 0 H CYS A 84 -5.592 1.298 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 84 -5.029 -0.116 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -5.592 2.508 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -7.086 1.993 -0.396 1.00 0.00 H new ATOM 0 HG CYS A 84 -5.652 1.140 2.008 1.00 0.00 H new