USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 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 13 GLN : amide:sc= -2.81! C(o=-2.8!,f=-5.9!) USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 69:sc= 0.227! USER MOD Single : A 15 ASN : amide:sc= -9.88! C(o=-9.9!,f=-14!) USER MOD Single : A 19 SER OG : rot -24:sc= 0.456! USER MOD Single : A 20 GLN : amide:sc= -1.04 K(o=-1,f=-2.7!) USER MOD Single : A 27 GLN :FLIP amide:sc= -2.96! C(o=-6!,f=-3!) USER MOD Single : A 59 CYS SG : rot 180:sc= -2.33 USER MOD Single : A 63 LYS NZ :NH3+ -152:sc= -0.13 (180deg=-0.727) USER MOD Single : A 64 SER OG : rot 29:sc= 0.0677 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0105 X(o=-0.011,f=-0.15) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 177:sc= 0 (180deg=-0.0217) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -11.1! C(o=-11!,f=-19!) USER MOD Single : A 79 HIS : no HD1:sc= -14.3! C(o=-14!,f=-14!) USER MOD Single : A 80 THR OG1 : rot 150:sc= -4.74! USER MOD Single : A 83 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.099) USER MOD Single : A 84 CYS SG : rot -21:sc= 0.281 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -3.341 3.268 -1.987 1.00 0.00 N ATOM 124 CA CYS A 10 -2.624 2.028 -1.714 1.00 0.00 C ATOM 125 C CYS A 10 -1.780 1.611 -2.913 1.00 0.00 C ATOM 126 O CYS A 10 -2.312 1.348 -3.991 1.00 0.00 O ATOM 127 CB CYS A 10 -3.617 0.916 -1.370 1.00 0.00 C ATOM 128 SG CYS A 10 -2.914 -0.761 -1.457 1.00 0.00 S ATOM 0 HA CYS A 10 -1.960 2.198 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.002 1.085 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.466 0.978 -2.051 1.00 0.00 H new ATOM 133 N THR A 11 -0.464 1.549 -2.724 1.00 0.00 N ATOM 134 CA THR A 11 0.435 1.161 -3.802 1.00 0.00 C ATOM 135 C THR A 11 1.882 1.404 -3.417 1.00 0.00 C ATOM 136 O THR A 11 2.195 1.639 -2.252 1.00 0.00 O ATOM 137 CB THR A 11 0.111 1.947 -5.068 1.00 0.00 C ATOM 138 OG1 THR A 11 1.099 1.730 -6.060 1.00 0.00 O ATOM 139 CG2 THR A 11 0.016 3.441 -4.831 1.00 0.00 C ATOM 0 H THR A 11 -0.001 1.761 -1.840 1.00 0.00 H new ATOM 0 HA THR A 11 0.295 0.096 -3.987 1.00 0.00 H new ATOM 0 HB THR A 11 -0.862 1.583 -5.397 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.041 0.807 -6.383 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.217 3.944 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.771 3.645 -4.105 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.967 3.810 -4.448 1.00 0.00 H new ATOM 147 N LEU A 12 2.757 1.360 -4.409 1.00 0.00 N ATOM 148 CA LEU A 12 4.172 1.589 -4.184 1.00 0.00 C ATOM 149 C LEU A 12 4.545 3.005 -4.548 1.00 0.00 C ATOM 150 O LEU A 12 4.144 3.517 -5.593 1.00 0.00 O ATOM 151 CB LEU A 12 5.014 0.630 -5.010 1.00 0.00 C ATOM 152 CG LEU A 12 5.095 -0.785 -4.467 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.720 -1.256 -4.028 1.00 0.00 C ATOM 154 CD2 LEU A 12 5.680 -1.701 -5.529 1.00 0.00 C ATOM 0 H LEU A 12 2.510 1.167 -5.380 1.00 0.00 H new ATOM 0 HA LEU A 12 4.368 1.420 -3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.608 0.592 -6.021 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.024 1.032 -5.087 1.00 0.00 H new ATOM 0 HG LEU A 12 5.748 -0.807 -3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.790 -2.272 -3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.341 -0.595 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.040 -1.239 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.739 -2.718 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.043 -1.687 -6.413 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.679 -1.357 -5.796 1.00 0.00 H new ATOM 166 N GLN A 13 5.327 3.631 -3.694 1.00 0.00 N ATOM 167 CA GLN A 13 5.764 4.985 -3.951 1.00 0.00 C ATOM 168 C GLN A 13 7.172 4.982 -4.481 1.00 0.00 C ATOM 169 O GLN A 13 8.052 5.687 -3.990 1.00 0.00 O ATOM 170 CB GLN A 13 5.663 5.824 -2.706 1.00 0.00 C ATOM 171 CG GLN A 13 4.244 6.292 -2.443 1.00 0.00 C ATOM 172 CD GLN A 13 4.172 7.584 -1.655 1.00 0.00 C ATOM 173 OE1 GLN A 13 5.158 8.027 -1.066 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.992 8.194 -1.643 1.00 0.00 N ATOM 0 H GLN A 13 5.670 3.227 -2.823 1.00 0.00 H new ATOM 0 HA GLN A 13 5.110 5.425 -4.704 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.018 5.247 -1.852 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.318 6.690 -2.800 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.732 6.427 -3.396 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.708 5.514 -1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.203 7.788 -2.146 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.875 9.068 -1.130 1.00 0.00 H new ATOM 183 N GLU A 14 7.349 4.149 -5.483 1.00 0.00 N ATOM 184 CA GLU A 14 8.630 3.958 -6.151 1.00 0.00 C ATOM 185 C GLU A 14 9.684 4.883 -5.597 1.00 0.00 C ATOM 186 O GLU A 14 9.515 6.100 -5.555 1.00 0.00 O ATOM 187 CB GLU A 14 8.518 4.164 -7.653 1.00 0.00 C ATOM 188 CG GLU A 14 9.856 4.081 -8.371 1.00 0.00 C ATOM 189 CD GLU A 14 9.911 4.964 -9.602 1.00 0.00 C ATOM 190 OE1 GLU A 14 8.856 5.507 -9.991 1.00 0.00 O ATOM 191 OE2 GLU A 14 11.010 5.114 -10.175 1.00 0.00 O ATOM 0 H GLU A 14 6.599 3.574 -5.867 1.00 0.00 H new ATOM 0 HA GLU A 14 8.927 2.927 -5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.844 3.414 -8.067 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.069 5.138 -7.847 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.651 4.371 -7.684 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.046 3.047 -8.661 1.00 0.00 H new ATOM 198 N ASN A 15 10.763 4.279 -5.167 1.00 0.00 N ATOM 199 CA ASN A 15 11.871 5.003 -4.584 1.00 0.00 C ATOM 200 C ASN A 15 12.773 5.641 -5.625 1.00 0.00 C ATOM 201 O ASN A 15 13.636 4.982 -6.203 1.00 0.00 O ATOM 202 CB ASN A 15 12.692 4.084 -3.693 1.00 0.00 C ATOM 203 CG ASN A 15 12.755 4.587 -2.271 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.431 5.571 -1.974 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.046 3.911 -1.386 1.00 0.00 N ATOM 0 H ASN A 15 10.901 3.269 -5.210 1.00 0.00 H new ATOM 0 HA ASN A 15 11.438 5.809 -3.992 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.258 3.084 -3.705 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.702 3.998 -4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.043 4.199 -0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.501 3.101 -1.681 1.00 0.00 H new ATOM 212 N PRO A 16 12.632 6.960 -5.824 1.00 0.00 N ATOM 213 CA PRO A 16 13.480 7.710 -6.732 1.00 0.00 C ATOM 214 C PRO A 16 14.794 7.988 -6.027 1.00 0.00 C ATOM 215 O PRO A 16 15.685 8.668 -6.535 1.00 0.00 O ATOM 216 CB PRO A 16 12.700 9.011 -6.988 1.00 0.00 C ATOM 217 CG PRO A 16 11.457 8.923 -6.151 1.00 0.00 C ATOM 218 CD PRO A 16 11.694 7.843 -5.132 1.00 0.00 C ATOM 0 HA PRO A 16 13.707 7.193 -7.664 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.294 9.882 -6.713 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.452 9.115 -8.044 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.251 9.876 -5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.591 8.688 -6.769 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.116 8.241 -4.209 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.772 7.327 -4.865 1.00 0.00 H new ATOM 226 N PHE A 17 14.865 7.428 -4.825 1.00 0.00 N ATOM 227 CA PHE A 17 16.008 7.540 -3.943 1.00 0.00 C ATOM 228 C PHE A 17 16.960 6.378 -4.166 1.00 0.00 C ATOM 229 O PHE A 17 18.122 6.557 -4.530 1.00 0.00 O ATOM 230 CB PHE A 17 15.510 7.504 -2.497 1.00 0.00 C ATOM 231 CG PHE A 17 16.362 8.280 -1.543 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.735 8.106 -1.522 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.787 9.183 -0.669 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.522 8.824 -0.641 1.00 0.00 C ATOM 235 CE2 PHE A 17 16.566 9.904 0.216 1.00 0.00 C ATOM 236 CZ PHE A 17 17.937 9.725 0.229 1.00 0.00 C ATOM 0 H PHE A 17 14.107 6.870 -4.432 1.00 0.00 H new ATOM 0 HA PHE A 17 16.534 8.473 -4.147 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.494 7.897 -2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.462 6.467 -2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.196 7.403 -2.200 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.717 9.327 -0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.592 8.681 -0.632 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.105 10.605 0.896 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.550 10.288 0.918 1.00 0.00 H new ATOM 246 N PHE A 18 16.439 5.183 -3.926 1.00 0.00 N ATOM 247 CA PHE A 18 17.201 3.958 -4.071 1.00 0.00 C ATOM 248 C PHE A 18 17.325 3.548 -5.536 1.00 0.00 C ATOM 249 O PHE A 18 18.277 2.866 -5.914 1.00 0.00 O ATOM 250 CB PHE A 18 16.529 2.847 -3.267 1.00 0.00 C ATOM 251 CG PHE A 18 16.145 3.267 -1.878 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.074 3.864 -1.049 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.859 3.065 -1.402 1.00 0.00 C ATOM 254 CE1 PHE A 18 16.736 4.253 0.233 1.00 0.00 C ATOM 255 CE2 PHE A 18 14.512 3.452 -0.121 1.00 0.00 C ATOM 256 CZ PHE A 18 15.452 4.047 0.698 1.00 0.00 C ATOM 0 H PHE A 18 15.475 5.039 -3.625 1.00 0.00 H new ATOM 0 HA PHE A 18 18.208 4.130 -3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.637 2.513 -3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.203 1.993 -3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.079 4.029 -1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.120 2.600 -2.038 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.474 4.717 0.870 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.507 3.289 0.239 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.184 4.350 1.699 1.00 0.00 H new ATOM 266 N SER A 19 16.358 3.960 -6.355 1.00 0.00 N ATOM 267 CA SER A 19 16.364 3.628 -7.773 1.00 0.00 C ATOM 268 C SER A 19 17.783 3.410 -8.266 1.00 0.00 C ATOM 269 O SER A 19 18.632 4.297 -8.181 1.00 0.00 O ATOM 270 CB SER A 19 15.690 4.727 -8.593 1.00 0.00 C ATOM 271 OG SER A 19 16.649 5.572 -9.203 1.00 0.00 O ATOM 0 H SER A 19 15.562 4.524 -6.058 1.00 0.00 H new ATOM 0 HA SER A 19 15.801 2.704 -7.902 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.058 4.277 -9.359 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.039 5.317 -7.949 1.00 0.00 H new ATOM 0 HG SER A 19 17.487 5.535 -8.696 1.00 0.00 H new ATOM 277 N GLN A 20 18.029 2.215 -8.768 1.00 0.00 N ATOM 278 CA GLN A 20 19.345 1.847 -9.269 1.00 0.00 C ATOM 279 C GLN A 20 19.392 1.929 -10.790 1.00 0.00 C ATOM 280 O GLN A 20 18.377 2.177 -11.442 1.00 0.00 O ATOM 281 CB GLN A 20 19.708 0.435 -8.806 1.00 0.00 C ATOM 282 CG GLN A 20 18.818 -0.085 -7.687 1.00 0.00 C ATOM 283 CD GLN A 20 19.082 -1.541 -7.354 1.00 0.00 C ATOM 284 OE1 GLN A 20 18.222 -2.230 -6.805 1.00 0.00 O ATOM 285 NE2 GLN A 20 20.276 -2.018 -7.684 1.00 0.00 N ATOM 0 H GLN A 20 17.330 1.475 -8.841 1.00 0.00 H new ATOM 0 HA GLN A 20 20.073 2.552 -8.867 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.644 -0.245 -9.656 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.744 0.427 -8.468 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.973 0.521 -6.794 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.773 0.033 -7.975 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.960 -1.412 -8.138 1.00 0.00 H new ATOM 0 HE22 GLN A 20 20.510 -2.990 -7.484 1.00 0.00 H new ATOM 294 N PRO A 21 20.579 1.719 -11.372 1.00 0.00 N ATOM 295 CA PRO A 21 20.769 1.766 -12.824 1.00 0.00 C ATOM 296 C PRO A 21 19.986 0.672 -13.538 1.00 0.00 C ATOM 297 O PRO A 21 20.565 -0.193 -14.195 1.00 0.00 O ATOM 298 CB PRO A 21 22.278 1.551 -13.007 1.00 0.00 C ATOM 299 CG PRO A 21 22.881 1.791 -11.663 1.00 0.00 C ATOM 300 CD PRO A 21 21.829 1.418 -10.661 1.00 0.00 C ATOM 0 HA PRO A 21 20.412 2.704 -13.249 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.491 0.541 -13.358 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.685 2.239 -13.748 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.780 1.190 -11.526 1.00 0.00 H new ATOM 0 HG3 PRO A 21 23.175 2.834 -11.549 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.892 0.366 -10.381 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.922 1.998 -9.743 1.00 0.00 H new ATOM 308 N GLY A 22 18.664 0.716 -13.405 1.00 0.00 N ATOM 309 CA GLY A 22 17.824 -0.279 -14.044 1.00 0.00 C ATOM 310 C GLY A 22 16.684 -0.752 -13.164 1.00 0.00 C ATOM 311 O GLY A 22 15.972 -1.691 -13.522 1.00 0.00 O ATOM 0 H GLY A 22 18.161 1.422 -12.867 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.415 0.137 -14.965 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.436 -1.135 -14.326 1.00 0.00 H new ATOM 315 N ALA A 23 16.505 -0.116 -12.011 1.00 0.00 N ATOM 316 CA ALA A 23 15.439 -0.508 -11.102 1.00 0.00 C ATOM 317 C ALA A 23 15.030 0.626 -10.181 1.00 0.00 C ATOM 318 O ALA A 23 15.839 1.184 -9.440 1.00 0.00 O ATOM 319 CB ALA A 23 15.860 -1.729 -10.303 1.00 0.00 C ATOM 0 H ALA A 23 17.078 0.664 -11.688 1.00 0.00 H new ATOM 0 HA ALA A 23 14.565 -0.760 -11.702 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.056 -2.015 -9.625 1.00 0.00 H new ATOM 0 HB2 ALA A 23 16.072 -2.554 -10.983 1.00 0.00 H new ATOM 0 HB3 ALA A 23 16.755 -1.496 -9.726 1.00 0.00 H new ATOM 325 N PRO A 24 13.742 0.968 -10.239 1.00 0.00 N ATOM 326 CA PRO A 24 13.139 2.024 -9.448 1.00 0.00 C ATOM 327 C PRO A 24 12.505 1.496 -8.172 1.00 0.00 C ATOM 328 O PRO A 24 11.365 1.031 -8.160 1.00 0.00 O ATOM 329 CB PRO A 24 12.094 2.560 -10.418 1.00 0.00 C ATOM 330 CG PRO A 24 11.664 1.371 -11.225 1.00 0.00 C ATOM 331 CD PRO A 24 12.749 0.334 -11.111 1.00 0.00 C ATOM 0 HA PRO A 24 13.849 2.771 -9.094 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.251 3.001 -9.886 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.511 3.339 -11.056 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.717 0.978 -10.855 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.508 1.650 -12.267 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.373 -0.594 -10.681 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.171 0.086 -12.085 1.00 0.00 H new ATOM 339 N ILE A 25 13.284 1.560 -7.108 1.00 0.00 N ATOM 340 CA ILE A 25 12.882 1.090 -5.800 1.00 0.00 C ATOM 341 C ILE A 25 11.503 1.565 -5.379 1.00 0.00 C ATOM 342 O ILE A 25 10.802 2.212 -6.153 1.00 0.00 O ATOM 343 CB ILE A 25 13.924 1.508 -4.774 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.254 0.930 -5.200 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.535 0.971 -3.420 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.076 -0.446 -5.767 1.00 0.00 C ATOM 0 H ILE A 25 14.228 1.946 -7.131 1.00 0.00 H new ATOM 0 HA ILE A 25 12.817 0.003 -5.857 1.00 0.00 H new ATOM 0 HB ILE A 25 13.992 2.594 -4.711 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.716 1.578 -5.944 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.930 0.892 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.280 1.269 -2.683 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.562 1.372 -3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.481 -0.117 -3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.045 -0.844 -6.067 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.635 -1.097 -5.012 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.418 -0.400 -6.635 1.00 0.00 H new ATOM 358 N LEU A 26 11.084 1.173 -4.165 1.00 0.00 N ATOM 359 CA LEU A 26 9.747 1.506 -3.681 1.00 0.00 C ATOM 360 C LEU A 26 9.599 1.478 -2.185 1.00 0.00 C ATOM 361 O LEU A 26 10.559 1.444 -1.418 1.00 0.00 O ATOM 362 CB LEU A 26 8.787 0.495 -4.249 1.00 0.00 C ATOM 363 CG LEU A 26 9.291 -0.086 -5.537 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.300 -1.597 -5.486 1.00 0.00 C ATOM 365 CD2 LEU A 26 8.497 0.434 -6.723 1.00 0.00 C ATOM 0 H LEU A 26 11.649 0.631 -3.511 1.00 0.00 H new ATOM 0 HA LEU A 26 9.547 2.529 -4.000 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.631 -0.305 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.819 0.967 -4.417 1.00 0.00 H new ATOM 0 HG LEU A 26 10.322 0.240 -5.672 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.670 -1.991 -6.433 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.949 -1.930 -4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.287 -1.961 -5.312 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.886 -0.005 -7.642 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.448 0.162 -6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.587 1.519 -6.773 1.00 0.00 H new ATOM 377 N GLN A 27 8.337 1.479 -1.813 1.00 0.00 N ATOM 378 CA GLN A 27 7.920 1.436 -0.417 1.00 0.00 C ATOM 379 C GLN A 27 6.415 1.655 -0.313 1.00 0.00 C ATOM 380 O GLN A 27 5.948 2.753 -0.012 1.00 0.00 O ATOM 381 CB GLN A 27 8.684 2.476 0.406 1.00 0.00 C ATOM 382 CG GLN A 27 7.910 3.006 1.603 1.00 0.00 C ATOM 383 CD GLN A 27 7.459 4.441 1.412 1.00 0.00 C ATOM 384 OE1 GLN A 27 7.191 4.816 0.166 1.00 0.00 O flip ATOM 385 NE2 GLN A 27 7.355 5.205 2.372 1.00 0.00 N flip ATOM 0 H GLN A 27 7.560 1.510 -2.473 1.00 0.00 H new ATOM 0 HA GLN A 27 8.153 0.452 -0.011 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.617 2.034 0.756 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.951 3.312 -0.241 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.039 2.375 1.777 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.535 2.940 2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.571 4.875 3.312 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.053 6.168 2.227 1.00 0.00 H new ATOM 394 N CYS A 28 5.671 0.590 -0.585 1.00 0.00 N ATOM 395 CA CYS A 28 4.212 0.619 -0.552 1.00 0.00 C ATOM 396 C CYS A 28 3.691 1.753 0.325 1.00 0.00 C ATOM 397 O CYS A 28 3.880 1.742 1.541 1.00 0.00 O ATOM 398 CB CYS A 28 3.656 -0.712 -0.041 1.00 0.00 C ATOM 399 SG CYS A 28 2.145 -1.261 -0.901 1.00 0.00 S ATOM 0 H CYS A 28 6.061 -0.319 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 28 3.872 0.788 -1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.422 -1.480 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.443 -0.621 1.024 1.00 0.00 H new ATOM 404 N MET A 29 3.027 2.724 -0.295 1.00 0.00 N ATOM 405 CA MET A 29 2.472 3.854 0.446 1.00 0.00 C ATOM 406 C MET A 29 1.051 4.162 -0.016 1.00 0.00 C ATOM 407 O MET A 29 0.817 4.446 -1.191 1.00 0.00 O ATOM 408 CB MET A 29 3.359 5.091 0.283 1.00 0.00 C ATOM 409 CG MET A 29 3.736 5.754 1.600 1.00 0.00 C ATOM 410 SD MET A 29 5.179 6.826 1.451 1.00 0.00 S ATOM 411 CE MET A 29 4.491 8.407 1.941 1.00 0.00 C ATOM 0 H MET A 29 2.860 2.752 -1.301 1.00 0.00 H new ATOM 0 HA MET A 29 2.440 3.582 1.501 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.270 4.807 -0.244 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.842 5.817 -0.344 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.890 6.338 1.963 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.936 4.984 2.346 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.268 9.171 1.898 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.680 8.676 1.265 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.107 8.337 2.959 1.00 0.00 H new ATOM 874 N CYS A 59 -4.092 -3.359 4.998 1.00 0.00 N ATOM 875 CA CYS A 59 -2.710 -2.975 4.739 1.00 0.00 C ATOM 876 C CYS A 59 -2.183 -3.658 3.488 1.00 0.00 C ATOM 877 O CYS A 59 -2.380 -4.855 3.286 1.00 0.00 O ATOM 878 CB CYS A 59 -1.829 -3.312 5.940 1.00 0.00 C ATOM 879 SG CYS A 59 -0.072 -3.574 5.541 1.00 0.00 S ATOM 0 HA CYS A 59 -2.682 -1.898 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.906 -2.505 6.669 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.218 -4.211 6.418 1.00 0.00 H new ATOM 0 HG CYS A 59 0.583 -3.851 6.629 1.00 0.00 H new ATOM 884 N CYS A 60 -1.519 -2.881 2.649 1.00 0.00 N ATOM 885 CA CYS A 60 -0.969 -3.394 1.402 1.00 0.00 C ATOM 886 C CYS A 60 0.462 -3.886 1.584 1.00 0.00 C ATOM 887 O CYS A 60 1.418 -3.175 1.274 1.00 0.00 O ATOM 888 CB CYS A 60 -1.015 -2.313 0.324 1.00 0.00 C ATOM 889 SG CYS A 60 -2.435 -1.181 0.469 1.00 0.00 S ATOM 0 H CYS A 60 -1.346 -1.888 2.808 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.580 -4.242 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.094 -1.731 0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.044 -2.792 -0.655 1.00 0.00 H new ATOM 894 N VAL A 61 0.602 -5.111 2.075 1.00 0.00 N ATOM 895 CA VAL A 61 1.916 -5.701 2.282 1.00 0.00 C ATOM 896 C VAL A 61 2.454 -6.274 0.977 1.00 0.00 C ATOM 897 O VAL A 61 2.107 -7.390 0.592 1.00 0.00 O ATOM 898 CB VAL A 61 1.871 -6.816 3.344 1.00 0.00 C ATOM 899 CG1 VAL A 61 3.266 -7.364 3.605 1.00 0.00 C ATOM 900 CG2 VAL A 61 1.241 -6.298 4.629 1.00 0.00 C ATOM 0 H VAL A 61 -0.178 -5.714 2.337 1.00 0.00 H new ATOM 0 HA VAL A 61 2.576 -4.909 2.635 1.00 0.00 H new ATOM 0 HB VAL A 61 1.254 -7.631 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 61 3.213 -8.150 4.358 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.675 -7.773 2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.911 -6.562 3.963 1.00 0.00 H new ATOM 0 HG21 VAL A 61 1.216 -7.097 5.370 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.830 -5.465 5.013 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.225 -5.960 4.426 1.00 0.00 H new ATOM 910 N ALA A 62 3.295 -5.494 0.299 1.00 0.00 N ATOM 911 CA ALA A 62 3.881 -5.907 -0.974 1.00 0.00 C ATOM 912 C ALA A 62 3.684 -7.395 -1.233 1.00 0.00 C ATOM 913 O ALA A 62 4.303 -8.238 -0.584 1.00 0.00 O ATOM 914 CB ALA A 62 5.360 -5.561 -1.014 1.00 0.00 C ATOM 0 H ALA A 62 3.586 -4.568 0.613 1.00 0.00 H new ATOM 0 HA ALA A 62 3.363 -5.362 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.781 -5.875 -1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.485 -4.484 -0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.876 -6.075 -0.203 1.00 0.00 H new ATOM 920 N LYS A 63 2.830 -7.710 -2.200 1.00 0.00 N ATOM 921 CA LYS A 63 2.565 -9.087 -2.563 1.00 0.00 C ATOM 922 C LYS A 63 3.861 -9.762 -2.952 1.00 0.00 C ATOM 923 O LYS A 63 4.060 -10.954 -2.718 1.00 0.00 O ATOM 924 CB LYS A 63 1.591 -9.147 -3.733 1.00 0.00 C ATOM 925 CG LYS A 63 1.052 -10.540 -3.981 1.00 0.00 C ATOM 926 CD LYS A 63 0.779 -10.789 -5.456 1.00 0.00 C ATOM 927 CE LYS A 63 -0.650 -10.426 -5.827 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.646 -11.260 -5.096 1.00 0.00 N ATOM 0 H LYS A 63 2.310 -7.023 -2.746 1.00 0.00 H new ATOM 0 HA LYS A 63 2.123 -9.600 -1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.759 -8.470 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.091 -8.791 -4.634 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.767 -11.276 -3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.132 -10.680 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.473 -10.203 -6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.961 -11.838 -5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.826 -9.373 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.789 -10.553 -6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.512 -11.345 -5.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.249 -12.206 -4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.873 -10.811 -4.186 1.00 0.00 H new ATOM 942 N SER A 64 4.742 -8.974 -3.544 1.00 0.00 N ATOM 943 CA SER A 64 6.036 -9.465 -3.970 1.00 0.00 C ATOM 944 C SER A 64 7.075 -8.356 -3.874 1.00 0.00 C ATOM 945 O SER A 64 6.914 -7.295 -4.472 1.00 0.00 O ATOM 946 CB SER A 64 5.969 -9.997 -5.402 1.00 0.00 C ATOM 947 OG SER A 64 5.625 -11.371 -5.420 1.00 0.00 O ATOM 0 H SER A 64 4.581 -7.986 -3.740 1.00 0.00 H new ATOM 0 HA SER A 64 6.326 -10.283 -3.311 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.234 -9.427 -5.971 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.932 -9.854 -5.892 1.00 0.00 H new ATOM 0 HG SER A 64 5.070 -11.580 -4.639 1.00 0.00 H new ATOM 953 N TYR A 65 8.129 -8.599 -3.109 1.00 0.00 N ATOM 954 CA TYR A 65 9.182 -7.607 -2.928 1.00 0.00 C ATOM 955 C TYR A 65 10.452 -8.005 -3.655 1.00 0.00 C ATOM 956 O TYR A 65 10.714 -9.190 -3.863 1.00 0.00 O ATOM 957 CB TYR A 65 9.509 -7.453 -1.444 1.00 0.00 C ATOM 958 CG TYR A 65 9.529 -8.767 -0.699 1.00 0.00 C ATOM 959 CD1 TYR A 65 8.352 -9.360 -0.266 1.00 0.00 C ATOM 960 CD2 TYR A 65 10.728 -9.415 -0.433 1.00 0.00 C ATOM 961 CE1 TYR A 65 8.367 -10.565 0.410 1.00 0.00 C ATOM 962 CE2 TYR A 65 10.753 -10.620 0.243 1.00 0.00 C ATOM 963 CZ TYR A 65 9.571 -11.190 0.663 1.00 0.00 C ATOM 964 OH TYR A 65 9.590 -12.391 1.335 1.00 0.00 O ATOM 0 H TYR A 65 8.279 -9.472 -2.604 1.00 0.00 H new ATOM 0 HA TYR A 65 8.814 -6.667 -3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.481 -6.970 -1.341 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.774 -6.793 -0.983 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.408 -8.872 -0.460 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.656 -8.970 -0.760 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.442 -11.015 0.738 1.00 0.00 H new ATOM 0 HE2 TYR A 65 11.694 -11.112 0.441 1.00 0.00 H new ATOM 0 HH TYR A 65 10.516 -12.698 1.431 1.00 0.00 H new ATOM 974 N ASN A 66 11.271 -7.015 -3.986 1.00 0.00 N ATOM 975 CA ASN A 66 12.549 -7.290 -4.624 1.00 0.00 C ATOM 976 C ASN A 66 13.617 -6.595 -3.820 1.00 0.00 C ATOM 977 O ASN A 66 14.693 -6.246 -4.304 1.00 0.00 O ATOM 978 CB ASN A 66 12.559 -6.839 -6.084 1.00 0.00 C ATOM 979 CG ASN A 66 12.943 -7.953 -7.038 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.359 -9.036 -7.013 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.932 -7.692 -7.884 1.00 0.00 N ATOM 0 H ASN A 66 11.076 -6.027 -3.825 1.00 0.00 H new ATOM 0 HA ASN A 66 12.734 -8.364 -4.643 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.571 -6.462 -6.350 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.258 -6.010 -6.199 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.236 -8.404 -8.549 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.388 -6.780 -7.870 1.00 0.00 H new ATOM 988 N ARG A 67 13.253 -6.412 -2.568 1.00 0.00 N ATOM 989 CA ARG A 67 14.079 -5.763 -1.563 1.00 0.00 C ATOM 990 C ARG A 67 15.458 -5.419 -2.098 1.00 0.00 C ATOM 991 O ARG A 67 16.286 -6.293 -2.355 1.00 0.00 O ATOM 992 CB ARG A 67 14.195 -6.670 -0.350 1.00 0.00 C ATOM 993 CG ARG A 67 14.329 -8.119 -0.741 1.00 0.00 C ATOM 994 CD ARG A 67 14.927 -8.955 0.376 1.00 0.00 C ATOM 995 NE ARG A 67 15.776 -10.024 -0.141 1.00 0.00 N ATOM 996 CZ ARG A 67 15.848 -11.235 0.399 1.00 0.00 C ATOM 997 NH1 ARG A 67 15.143 -11.525 1.485 1.00 0.00 N ATOM 998 NH2 ARG A 67 16.631 -12.158 -0.142 1.00 0.00 N ATOM 0 H ARG A 67 12.349 -6.718 -2.208 1.00 0.00 H new ATOM 0 HA ARG A 67 13.601 -4.825 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.060 -6.373 0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 67 13.316 -6.545 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 67 13.349 -8.515 -1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 67 14.956 -8.199 -1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 67 15.511 -8.314 1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.126 -9.386 0.976 1.00 0.00 H new ATOM 0 HE ARG A 67 16.346 -9.830 -0.964 1.00 0.00 H new ATOM 0 HH11 ARG A 67 14.543 -10.817 1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 67 15.201 -12.456 1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 67 17.179 -11.938 -0.974 1.00 0.00 H new ATOM 0 HH22 ARG A 67 16.686 -13.088 0.274 1.00 0.00 H new ATOM 1012 N VAL A 68 15.684 -4.130 -2.247 1.00 0.00 N ATOM 1013 CA VAL A 68 16.953 -3.614 -2.736 1.00 0.00 C ATOM 1014 C VAL A 68 17.698 -2.905 -1.618 1.00 0.00 C ATOM 1015 O VAL A 68 18.206 -1.798 -1.796 1.00 0.00 O ATOM 1016 CB VAL A 68 16.752 -2.637 -3.913 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.803 -3.221 -4.948 1.00 0.00 C ATOM 1018 CG2 VAL A 68 16.230 -1.296 -3.416 1.00 0.00 C ATOM 0 H VAL A 68 14.996 -3.408 -2.034 1.00 0.00 H new ATOM 0 HA VAL A 68 17.537 -4.464 -3.089 1.00 0.00 H new ATOM 0 HB VAL A 68 17.721 -2.479 -4.386 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.678 -2.513 -5.767 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.215 -4.154 -5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.835 -3.415 -4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.095 -0.622 -4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 68 15.274 -1.442 -2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.946 -0.863 -2.718 1.00 0.00 H new ATOM 1028 N THR A 69 17.737 -3.552 -0.460 1.00 0.00 N ATOM 1029 CA THR A 69 18.395 -2.996 0.714 1.00 0.00 C ATOM 1030 C THR A 69 19.449 -1.978 0.326 1.00 0.00 C ATOM 1031 O THR A 69 20.417 -2.295 -0.365 1.00 0.00 O ATOM 1032 CB THR A 69 19.035 -4.085 1.566 1.00 0.00 C ATOM 1033 OG1 THR A 69 18.070 -5.034 1.986 1.00 0.00 O ATOM 1034 CG2 THR A 69 19.702 -3.520 2.800 1.00 0.00 C ATOM 0 H THR A 69 17.317 -4.469 -0.309 1.00 0.00 H new ATOM 0 HA THR A 69 17.621 -2.500 1.301 1.00 0.00 H new ATOM 0 HB THR A 69 19.786 -4.562 0.936 1.00 0.00 H new ATOM 0 HG1 THR A 69 18.505 -5.724 2.530 1.00 0.00 H new ATOM 0 HG21 THR A 69 20.145 -4.331 3.378 1.00 0.00 H new ATOM 0 HG22 THR A 69 20.481 -2.818 2.503 1.00 0.00 H new ATOM 0 HG23 THR A 69 18.961 -3.003 3.410 1.00 0.00 H new ATOM 1042 N VAL A 70 19.246 -0.753 0.773 1.00 0.00 N ATOM 1043 CA VAL A 70 20.170 0.327 0.474 1.00 0.00 C ATOM 1044 C VAL A 70 20.614 1.061 1.726 1.00 0.00 C ATOM 1045 O VAL A 70 20.377 0.619 2.850 1.00 0.00 O ATOM 1046 CB VAL A 70 19.552 1.349 -0.495 1.00 0.00 C ATOM 1047 CG1 VAL A 70 20.536 1.690 -1.603 1.00 0.00 C ATOM 1048 CG2 VAL A 70 18.245 0.824 -1.073 1.00 0.00 C ATOM 0 H VAL A 70 18.448 -0.480 1.346 1.00 0.00 H new ATOM 0 HA VAL A 70 21.036 -0.143 0.008 1.00 0.00 H new ATOM 0 HB VAL A 70 19.331 2.261 0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 70 20.084 2.414 -2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.441 2.115 -1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.790 0.785 -2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.826 1.563 -1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 70 18.433 -0.104 -1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.539 0.636 -0.264 1.00 0.00 H new ATOM 1058 N MET A 71 21.270 2.188 1.506 1.00 0.00 N ATOM 1059 CA MET A 71 21.776 3.013 2.591 1.00 0.00 C ATOM 1060 C MET A 71 22.235 2.150 3.757 1.00 0.00 C ATOM 1061 O MET A 71 22.949 1.164 3.570 1.00 0.00 O ATOM 1062 CB MET A 71 20.716 4.009 3.063 1.00 0.00 C ATOM 1063 CG MET A 71 19.760 4.446 1.977 1.00 0.00 C ATOM 1064 SD MET A 71 20.052 6.141 1.432 1.00 0.00 S ATOM 1065 CE MET A 71 18.980 7.047 2.546 1.00 0.00 C ATOM 0 H MET A 71 21.466 2.556 0.575 1.00 0.00 H new ATOM 0 HA MET A 71 22.631 3.572 2.211 1.00 0.00 H new ATOM 0 HB2 MET A 71 20.146 3.560 3.876 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.214 4.889 3.471 1.00 0.00 H new ATOM 0 HG2 MET A 71 19.853 3.773 1.124 1.00 0.00 H new ATOM 0 HG3 MET A 71 18.737 4.357 2.342 1.00 0.00 H new ATOM 0 HE1 MET A 71 19.091 8.117 2.368 1.00 0.00 H new ATOM 0 HE2 MET A 71 17.944 6.756 2.372 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.252 6.821 3.577 1.00 0.00 H new ATOM 1075 N GLY A 72 21.820 2.526 4.959 1.00 0.00 N ATOM 1076 CA GLY A 72 22.194 1.780 6.138 1.00 0.00 C ATOM 1077 C GLY A 72 21.355 0.531 6.338 1.00 0.00 C ATOM 1078 O GLY A 72 21.182 0.068 7.465 1.00 0.00 O ATOM 0 H GLY A 72 21.229 3.338 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 72 23.244 1.498 6.065 1.00 0.00 H new ATOM 0 HA3 GLY A 72 22.096 2.421 7.014 1.00 0.00 H new ATOM 1082 N GLY A 73 20.835 -0.020 5.244 1.00 0.00 N ATOM 1083 CA GLY A 73 20.023 -1.219 5.334 1.00 0.00 C ATOM 1084 C GLY A 73 18.549 -0.953 5.090 1.00 0.00 C ATOM 1085 O GLY A 73 17.692 -1.537 5.753 1.00 0.00 O ATOM 0 H GLY A 73 20.962 0.343 4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 73 20.380 -1.949 4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 73 20.148 -1.664 6.321 1.00 0.00 H new ATOM 1089 N PHE A 74 18.249 -0.071 4.139 1.00 0.00 N ATOM 1090 CA PHE A 74 16.863 0.259 3.824 1.00 0.00 C ATOM 1091 C PHE A 74 16.253 -0.779 2.895 1.00 0.00 C ATOM 1092 O PHE A 74 16.630 -0.884 1.730 1.00 0.00 O ATOM 1093 CB PHE A 74 16.767 1.642 3.183 1.00 0.00 C ATOM 1094 CG PHE A 74 17.131 2.764 4.111 1.00 0.00 C ATOM 1095 CD1 PHE A 74 18.269 2.692 4.896 1.00 0.00 C ATOM 1096 CD2 PHE A 74 16.334 3.894 4.194 1.00 0.00 C ATOM 1097 CE1 PHE A 74 18.607 3.725 5.746 1.00 0.00 C ATOM 1098 CE2 PHE A 74 16.665 4.931 5.042 1.00 0.00 C ATOM 1099 CZ PHE A 74 17.805 4.847 5.820 1.00 0.00 C ATOM 0 H PHE A 74 18.942 0.424 3.578 1.00 0.00 H new ATOM 0 HA PHE A 74 16.305 0.263 4.760 1.00 0.00 H new ATOM 0 HB2 PHE A 74 17.422 1.675 2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 74 15.750 1.796 2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 74 18.900 1.817 4.842 1.00 0.00 H new ATOM 0 HD2 PHE A 74 15.443 3.964 3.588 1.00 0.00 H new ATOM 0 HE1 PHE A 74 19.498 3.656 6.353 1.00 0.00 H new ATOM 0 HE2 PHE A 74 16.035 5.806 5.098 1.00 0.00 H new ATOM 0 HZ PHE A 74 18.068 5.657 6.484 1.00 0.00 H new ATOM 1109 N LYS A 75 15.309 -1.544 3.423 1.00 0.00 N ATOM 1110 CA LYS A 75 14.649 -2.583 2.646 1.00 0.00 C ATOM 1111 C LYS A 75 13.333 -2.091 2.047 1.00 0.00 C ATOM 1112 O LYS A 75 12.309 -2.038 2.727 1.00 0.00 O ATOM 1113 CB LYS A 75 14.398 -3.816 3.519 1.00 0.00 C ATOM 1114 CG LYS A 75 15.386 -3.961 4.666 1.00 0.00 C ATOM 1115 CD LYS A 75 15.671 -5.421 4.980 1.00 0.00 C ATOM 1116 CE LYS A 75 16.691 -5.560 6.098 1.00 0.00 C ATOM 1117 NZ LYS A 75 16.104 -5.234 7.428 1.00 0.00 N ATOM 0 H LYS A 75 14.983 -1.465 4.386 1.00 0.00 H new ATOM 0 HA LYS A 75 15.311 -2.850 1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 75 13.388 -3.764 3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 75 14.445 -4.708 2.895 1.00 0.00 H new ATOM 0 HG2 LYS A 75 16.317 -3.455 4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 75 14.988 -3.469 5.553 1.00 0.00 H new ATOM 0 HD2 LYS A 75 14.745 -5.920 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 75 16.040 -5.922 4.085 1.00 0.00 H new ATOM 0 HE2 LYS A 75 17.078 -6.579 6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 75 17.536 -4.900 5.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 16.831 -5.341 8.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 15.757 -4.254 7.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 15.313 -5.880 7.626 1.00 0.00 H new ATOM 1131 N VAL A 76 13.369 -1.763 0.758 1.00 0.00 N ATOM 1132 CA VAL A 76 12.180 -1.307 0.038 1.00 0.00 C ATOM 1133 C VAL A 76 11.450 -2.490 -0.506 1.00 0.00 C ATOM 1134 O VAL A 76 10.614 -2.371 -1.401 1.00 0.00 O ATOM 1135 CB VAL A 76 12.562 -0.415 -1.162 1.00 0.00 C ATOM 1136 CG1 VAL A 76 13.106 0.922 -0.678 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.612 -1.164 -1.975 1.00 0.00 C ATOM 0 H VAL A 76 14.213 -1.804 0.187 1.00 0.00 H new ATOM 0 HA VAL A 76 11.565 -0.741 0.737 1.00 0.00 H new ATOM 0 HB VAL A 76 11.687 -0.206 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 76 13.371 1.539 -1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.346 1.431 -0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 76 13.992 0.754 -0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.906 -0.561 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.485 -1.357 -1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 76 13.197 -2.110 -2.322 1.00 0.00 H new ATOM 1147 N GLU A 77 11.816 -3.636 0.015 1.00 0.00 N ATOM 1148 CA GLU A 77 11.249 -4.888 -0.449 1.00 0.00 C ATOM 1149 C GLU A 77 10.915 -4.702 -1.911 1.00 0.00 C ATOM 1150 O GLU A 77 9.901 -5.183 -2.410 1.00 0.00 O ATOM 1151 CB GLU A 77 10.005 -5.253 0.362 1.00 0.00 C ATOM 1152 CG GLU A 77 10.107 -6.597 1.059 1.00 0.00 C ATOM 1153 CD GLU A 77 10.539 -6.471 2.506 1.00 0.00 C ATOM 1154 OE1 GLU A 77 11.576 -5.823 2.762 1.00 0.00 O ATOM 1155 OE2 GLU A 77 9.840 -7.022 3.384 1.00 0.00 O ATOM 0 H GLU A 77 12.504 -3.732 0.762 1.00 0.00 H new ATOM 0 HA GLU A 77 11.955 -5.708 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 77 9.828 -4.479 1.108 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.139 -5.261 -0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.141 -7.100 1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 77 10.819 -7.226 0.525 1.00 0.00 H new ATOM 1162 N ASN A 78 11.795 -3.940 -2.560 1.00 0.00 N ATOM 1163 CA ASN A 78 11.655 -3.567 -3.955 1.00 0.00 C ATOM 1164 C ASN A 78 10.313 -4.058 -4.448 1.00 0.00 C ATOM 1165 O ASN A 78 10.212 -4.911 -5.330 1.00 0.00 O ATOM 1166 CB ASN A 78 12.789 -4.148 -4.776 1.00 0.00 C ATOM 1167 CG ASN A 78 12.944 -3.459 -6.106 1.00 0.00 C ATOM 1168 OD1 ASN A 78 13.684 -2.489 -6.244 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.239 -3.958 -7.098 1.00 0.00 N ATOM 0 H ASN A 78 12.634 -3.563 -2.120 1.00 0.00 H new ATOM 0 HA ASN A 78 11.703 -2.483 -4.060 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.720 -4.064 -4.215 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.609 -5.211 -4.939 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.295 -3.537 -8.026 1.00 0.00 H new ATOM 0 HD22 ASN A 78 11.636 -4.765 -6.940 1.00 0.00 H new ATOM 1176 N HIS A 79 9.290 -3.546 -3.791 1.00 0.00 N ATOM 1177 CA HIS A 79 7.920 -3.942 -4.046 1.00 0.00 C ATOM 1178 C HIS A 79 7.617 -4.177 -5.502 1.00 0.00 C ATOM 1179 O HIS A 79 7.594 -3.266 -6.327 1.00 0.00 O ATOM 1180 CB HIS A 79 6.943 -2.940 -3.446 1.00 0.00 C ATOM 1181 CG HIS A 79 7.101 -2.864 -1.982 1.00 0.00 C ATOM 1182 ND1 HIS A 79 6.309 -2.127 -1.143 1.00 0.00 N ATOM 1183 CD2 HIS A 79 8.027 -3.459 -1.218 1.00 0.00 C ATOM 1184 CE1 HIS A 79 6.782 -2.286 0.101 1.00 0.00 C ATOM 1185 NE2 HIS A 79 7.829 -3.093 0.111 1.00 0.00 N ATOM 0 H HIS A 79 9.387 -2.840 -3.061 1.00 0.00 H new ATOM 0 HA HIS A 79 7.792 -4.906 -3.553 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.109 -1.956 -3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.921 -3.230 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.804 -4.118 -1.576 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.363 -1.817 0.979 1.00 0.00 H new ATOM 0 HE2 HIS A 79 8.376 -3.386 0.921 1.00 0.00 H new ATOM 1193 N THR A 80 7.342 -5.428 -5.775 1.00 0.00 N ATOM 1194 CA THR A 80 6.978 -5.866 -7.108 1.00 0.00 C ATOM 1195 C THR A 80 5.461 -5.947 -7.198 1.00 0.00 C ATOM 1196 O THR A 80 4.882 -5.921 -8.284 1.00 0.00 O ATOM 1197 CB THR A 80 7.606 -7.224 -7.414 1.00 0.00 C ATOM 1198 OG1 THR A 80 6.693 -8.272 -7.144 1.00 0.00 O ATOM 1199 CG2 THR A 80 8.863 -7.488 -6.614 1.00 0.00 C ATOM 0 H THR A 80 7.363 -6.176 -5.081 1.00 0.00 H new ATOM 0 HA THR A 80 7.351 -5.153 -7.843 1.00 0.00 H new ATOM 0 HB THR A 80 7.865 -7.195 -8.472 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.872 -9.025 -7.746 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.262 -8.468 -6.876 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.605 -6.722 -6.839 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.629 -7.464 -5.550 1.00 0.00 H new ATOM 1207 N ALA A 81 4.828 -6.032 -6.029 1.00 0.00 N ATOM 1208 CA ALA A 81 3.376 -6.104 -5.937 1.00 0.00 C ATOM 1209 C ALA A 81 2.915 -5.757 -4.524 1.00 0.00 C ATOM 1210 O ALA A 81 3.676 -5.899 -3.570 1.00 0.00 O ATOM 1211 CB ALA A 81 2.889 -7.488 -6.336 1.00 0.00 C ATOM 0 H ALA A 81 5.305 -6.053 -5.128 1.00 0.00 H new ATOM 0 HA ALA A 81 2.946 -5.377 -6.626 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.802 -7.527 -6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.191 -7.698 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.324 -8.233 -5.670 1.00 0.00 H new ATOM 1217 N CYS A 82 1.671 -5.300 -4.394 1.00 0.00 N ATOM 1218 CA CYS A 82 1.122 -4.934 -3.088 1.00 0.00 C ATOM 1219 C CYS A 82 -0.350 -5.328 -2.987 1.00 0.00 C ATOM 1220 O CYS A 82 -1.145 -5.019 -3.874 1.00 0.00 O ATOM 1221 CB CYS A 82 1.275 -3.430 -2.848 1.00 0.00 C ATOM 1222 SG CYS A 82 2.706 -2.988 -1.809 1.00 0.00 S ATOM 0 H CYS A 82 1.025 -5.174 -5.174 1.00 0.00 H new ATOM 0 HA CYS A 82 1.680 -5.475 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.368 -2.926 -3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.367 -3.053 -2.377 1.00 0.00 H new ATOM 1227 N HIS A 83 -0.707 -6.013 -1.902 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.084 -6.448 -1.690 1.00 0.00 C ATOM 1229 C HIS A 83 -2.532 -6.183 -0.252 1.00 0.00 C ATOM 1230 O HIS A 83 -1.812 -6.494 0.696 1.00 0.00 O ATOM 1231 CB HIS A 83 -2.226 -7.937 -2.008 1.00 0.00 C ATOM 1232 CG HIS A 83 -1.653 -8.830 -0.953 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -2.393 -9.787 -0.291 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -0.401 -8.906 -0.446 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -1.619 -10.414 0.578 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -0.406 -9.898 0.503 1.00 0.00 N ATOM 0 H HIS A 83 -0.062 -6.278 -1.158 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.722 -5.873 -2.362 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.282 -8.173 -2.139 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.733 -8.146 -2.957 1.00 0.00 H new ATOM 0 HD2 HIS A 83 0.445 -8.299 -0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.926 -11.212 1.237 1.00 0.00 H new ATOM 0 HE2 HIS A 83 0.397 -10.189 1.060 1.00 0.00 H new ATOM 1245 N CYS A 84 -3.726 -5.613 -0.096 1.00 0.00 N ATOM 1246 CA CYS A 84 -4.265 -5.318 1.231 1.00 0.00 C ATOM 1247 C CYS A 84 -4.284 -6.581 2.092 1.00 0.00 C ATOM 1248 O CYS A 84 -4.447 -7.688 1.579 1.00 0.00 O ATOM 1249 CB CYS A 84 -5.679 -4.738 1.114 1.00 0.00 C ATOM 1250 SG CYS A 84 -5.746 -3.083 0.352 1.00 0.00 S ATOM 0 H CYS A 84 -4.337 -5.347 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 84 -3.621 -4.580 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -6.293 -5.421 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.122 -4.686 2.109 1.00 0.00 H new ATOM 0 HG CYS A 84 -4.579 -2.516 0.442 1.00 0.00 H new