USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -10.3! C(o=-10!,f=-18!) USER MOD Single : A 19 SER OG : rot 41:sc= 0.411 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 27 GLN : amide:sc= -0.818 K(o=-0.82,f=-2.6!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 13:sc= 0.125 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc=-0.00935 X(o=-0.0094,f=-0.3) USER MOD Single : A 69 THR OG1 : rot -57:sc= 0.353 USER MOD Single : A 71 MET CE :methyl -125:sc= -5.09! (180deg=-7.58!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -6.57! C(o=-6.6!,f=-9!) USER MOD Single : A 79 HIS : no HE2:sc= -27.8! C(o=-28!,f=-33!) USER MOD Single : A 80 THR OG1 : rot 160:sc= -2.83 USER MOD Single : A 83 HIS : no HD1:sc= -1.69! C(o=-1.7!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -6.525 3.637 2.044 1.00 0.00 N ATOM 148 CA LEU A 12 -7.292 3.129 0.916 1.00 0.00 C ATOM 149 C LEU A 12 -7.287 4.100 -0.249 1.00 0.00 C ATOM 150 O LEU A 12 -7.314 5.316 -0.062 1.00 0.00 O ATOM 151 CB LEU A 12 -8.730 2.859 1.334 1.00 0.00 C ATOM 152 CG LEU A 12 -8.979 1.493 1.961 1.00 0.00 C ATOM 153 CD1 LEU A 12 -7.736 0.995 2.670 1.00 0.00 C ATOM 154 CD2 LEU A 12 -10.145 1.581 2.919 1.00 0.00 C ATOM 0 HA LEU A 12 -6.818 2.202 0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.035 3.628 2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.371 2.961 0.458 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.221 0.779 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.935 0.018 3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.918 0.910 1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.459 1.698 3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.322 0.603 3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.918 2.304 3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.036 1.900 2.379 1.00 0.00 H new ATOM 166 N GLN A 13 -7.275 3.550 -1.454 1.00 0.00 N ATOM 167 CA GLN A 13 -7.294 4.366 -2.655 1.00 0.00 C ATOM 168 C GLN A 13 -8.693 4.492 -3.174 1.00 0.00 C ATOM 169 O GLN A 13 -8.947 4.365 -4.371 1.00 0.00 O ATOM 170 CB GLN A 13 -6.428 3.777 -3.734 1.00 0.00 C ATOM 171 CG GLN A 13 -5.032 3.463 -3.265 1.00 0.00 C ATOM 172 CD GLN A 13 -3.971 4.240 -4.020 1.00 0.00 C ATOM 173 OE1 GLN A 13 -3.193 3.671 -4.785 1.00 0.00 O ATOM 174 NE2 GLN A 13 -3.937 5.551 -3.807 1.00 0.00 N ATOM 0 H GLN A 13 -7.252 2.545 -1.624 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.904 5.348 -2.387 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.893 2.865 -4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -6.376 4.474 -4.571 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.952 3.687 -2.201 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.846 2.395 -3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.602 5.981 -3.164 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.246 6.128 -4.287 1.00 0.00 H new ATOM 183 N GLU A 14 -9.584 4.711 -2.245 1.00 0.00 N ATOM 184 CA GLU A 14 -11.004 4.833 -2.538 1.00 0.00 C ATOM 185 C GLU A 14 -11.262 4.663 -4.014 1.00 0.00 C ATOM 186 O GLU A 14 -10.787 5.429 -4.853 1.00 0.00 O ATOM 187 CB GLU A 14 -11.582 6.155 -2.075 1.00 0.00 C ATOM 188 CG GLU A 14 -13.089 6.245 -2.279 1.00 0.00 C ATOM 189 CD GLU A 14 -13.540 7.631 -2.700 1.00 0.00 C ATOM 190 OE1 GLU A 14 -12.743 8.583 -2.560 1.00 0.00 O ATOM 191 OE2 GLU A 14 -14.690 7.764 -3.170 1.00 0.00 O ATOM 0 H GLU A 14 -9.354 4.812 -1.256 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.502 4.038 -1.983 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.354 6.296 -1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.098 6.968 -2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -13.393 5.523 -3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.594 5.968 -1.354 1.00 0.00 H new ATOM 198 N ASN A 15 -12.014 3.643 -4.300 1.00 0.00 N ATOM 199 CA ASN A 15 -12.369 3.294 -5.652 1.00 0.00 C ATOM 200 C ASN A 15 -12.792 4.513 -6.458 1.00 0.00 C ATOM 201 O ASN A 15 -13.806 5.144 -6.164 1.00 0.00 O ATOM 202 CB ASN A 15 -13.485 2.273 -5.614 1.00 0.00 C ATOM 203 CG ASN A 15 -13.466 1.347 -6.798 1.00 0.00 C ATOM 204 OD1 ASN A 15 -14.074 1.612 -7.835 1.00 0.00 O ATOM 205 ND2 ASN A 15 -12.763 0.248 -6.633 1.00 0.00 N ATOM 0 H ASN A 15 -12.406 3.019 -3.595 1.00 0.00 H new ATOM 0 HA ASN A 15 -11.493 2.874 -6.146 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.404 1.687 -4.699 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -14.444 2.790 -5.578 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -12.702 -0.436 -7.387 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.279 0.080 -5.751 1.00 0.00 H new ATOM 212 N PRO A 16 -12.029 4.842 -7.510 1.00 0.00 N ATOM 213 CA PRO A 16 -12.337 5.961 -8.381 1.00 0.00 C ATOM 214 C PRO A 16 -13.357 5.555 -9.433 1.00 0.00 C ATOM 215 O PRO A 16 -13.514 6.213 -10.462 1.00 0.00 O ATOM 216 CB PRO A 16 -10.993 6.306 -9.028 1.00 0.00 C ATOM 217 CG PRO A 16 -10.091 5.126 -8.803 1.00 0.00 C ATOM 218 CD PRO A 16 -10.829 4.123 -7.947 1.00 0.00 C ATOM 0 HA PRO A 16 -12.773 6.805 -7.847 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.115 6.502 -10.093 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.570 7.207 -8.584 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.808 4.677 -9.755 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.170 5.440 -8.312 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.085 3.227 -8.513 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.225 3.802 -7.098 1.00 0.00 H new ATOM 226 N PHE A 17 -14.042 4.453 -9.153 1.00 0.00 N ATOM 227 CA PHE A 17 -15.054 3.914 -10.043 1.00 0.00 C ATOM 228 C PHE A 17 -16.349 3.675 -9.277 1.00 0.00 C ATOM 229 O PHE A 17 -17.416 4.153 -9.662 1.00 0.00 O ATOM 230 CB PHE A 17 -14.563 2.598 -10.645 1.00 0.00 C ATOM 231 CG PHE A 17 -15.519 1.995 -11.630 1.00 0.00 C ATOM 232 CD1 PHE A 17 -16.664 2.677 -12.011 1.00 0.00 C ATOM 233 CD2 PHE A 17 -15.271 0.750 -12.177 1.00 0.00 C ATOM 234 CE1 PHE A 17 -17.545 2.123 -12.921 1.00 0.00 C ATOM 235 CE2 PHE A 17 -16.146 0.191 -13.087 1.00 0.00 C ATOM 236 CZ PHE A 17 -17.286 0.878 -13.460 1.00 0.00 C ATOM 0 H PHE A 17 -13.909 3.910 -8.300 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.241 4.630 -10.843 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.606 2.768 -11.138 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.385 1.884 -9.841 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -16.870 3.651 -11.593 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -14.382 0.208 -11.889 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -18.435 2.663 -13.210 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -15.940 -0.782 -13.507 1.00 0.00 H new ATOM 0 HZ PHE A 17 -17.972 0.442 -14.171 1.00 0.00 H new ATOM 246 N PHE A 18 -16.234 2.928 -8.185 1.00 0.00 N ATOM 247 CA PHE A 18 -17.378 2.609 -7.343 1.00 0.00 C ATOM 248 C PHE A 18 -17.782 3.807 -6.494 1.00 0.00 C ATOM 249 O PHE A 18 -18.870 3.834 -5.920 1.00 0.00 O ATOM 250 CB PHE A 18 -17.038 1.438 -6.428 1.00 0.00 C ATOM 251 CG PHE A 18 -18.121 0.408 -6.335 1.00 0.00 C ATOM 252 CD1 PHE A 18 -19.380 0.748 -5.876 1.00 0.00 C ATOM 253 CD2 PHE A 18 -17.877 -0.901 -6.709 1.00 0.00 C ATOM 254 CE1 PHE A 18 -20.381 -0.202 -5.789 1.00 0.00 C ATOM 255 CE2 PHE A 18 -18.872 -1.855 -6.627 1.00 0.00 C ATOM 256 CZ PHE A 18 -20.126 -1.506 -6.167 1.00 0.00 C ATOM 0 H PHE A 18 -15.352 2.530 -7.861 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.212 2.343 -7.993 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.126 0.961 -6.788 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.826 1.819 -5.429 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.584 1.767 -5.582 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.898 -1.180 -7.069 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -21.360 0.075 -5.426 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -18.669 -2.874 -6.923 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.906 -2.251 -6.103 1.00 0.00 H new ATOM 266 N SER A 19 -16.894 4.787 -6.405 1.00 0.00 N ATOM 267 CA SER A 19 -17.156 5.976 -5.612 1.00 0.00 C ATOM 268 C SER A 19 -18.508 6.582 -5.963 1.00 0.00 C ATOM 269 O SER A 19 -18.670 7.213 -7.007 1.00 0.00 O ATOM 270 CB SER A 19 -16.053 7.009 -5.818 1.00 0.00 C ATOM 271 OG SER A 19 -15.862 7.289 -7.194 1.00 0.00 O ATOM 0 H SER A 19 -15.987 4.781 -6.872 1.00 0.00 H new ATOM 0 HA SER A 19 -17.174 5.680 -4.563 1.00 0.00 H new ATOM 0 HB2 SER A 19 -16.308 7.927 -5.290 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.122 6.641 -5.387 1.00 0.00 H new ATOM 0 HG SER A 19 -16.733 7.349 -7.640 1.00 0.00 H new ATOM 277 N GLN A 20 -19.473 6.387 -5.076 1.00 0.00 N ATOM 278 CA GLN A 20 -20.818 6.917 -5.279 1.00 0.00 C ATOM 279 C GLN A 20 -21.262 7.736 -4.071 1.00 0.00 C ATOM 280 O GLN A 20 -20.727 7.575 -2.975 1.00 0.00 O ATOM 281 CB GLN A 20 -21.809 5.778 -5.527 1.00 0.00 C ATOM 282 CG GLN A 20 -21.516 4.982 -6.789 1.00 0.00 C ATOM 283 CD GLN A 20 -22.701 4.158 -7.247 1.00 0.00 C ATOM 284 OE1 GLN A 20 -23.776 4.691 -7.522 1.00 0.00 O ATOM 285 NE2 GLN A 20 -22.510 2.846 -7.331 1.00 0.00 N ATOM 0 H GLN A 20 -19.352 5.866 -4.208 1.00 0.00 H new ATOM 0 HA GLN A 20 -20.798 7.567 -6.154 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -21.797 5.104 -4.671 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -22.816 6.191 -5.593 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -21.224 5.666 -7.586 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -20.667 4.322 -6.609 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -21.602 2.447 -7.093 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -23.271 2.238 -7.633 1.00 0.00 H new ATOM 294 N PRO A 21 -22.250 8.627 -4.260 1.00 0.00 N ATOM 295 CA PRO A 21 -22.772 9.475 -3.181 1.00 0.00 C ATOM 296 C PRO A 21 -23.297 8.649 -2.012 1.00 0.00 C ATOM 297 O PRO A 21 -24.490 8.669 -1.707 1.00 0.00 O ATOM 298 CB PRO A 21 -23.916 10.248 -3.845 1.00 0.00 C ATOM 299 CG PRO A 21 -23.626 10.189 -5.305 1.00 0.00 C ATOM 300 CD PRO A 21 -22.936 8.874 -5.538 1.00 0.00 C ATOM 0 HA PRO A 21 -22.001 10.120 -2.760 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -24.882 9.797 -3.616 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -23.953 11.278 -3.491 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -24.544 10.256 -5.888 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -22.992 11.022 -5.611 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -23.647 8.082 -5.774 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -22.233 8.929 -6.369 1.00 0.00 H new ATOM 308 N GLY A 22 -22.396 7.918 -1.370 1.00 0.00 N ATOM 309 CA GLY A 22 -22.776 7.083 -0.250 1.00 0.00 C ATOM 310 C GLY A 22 -21.945 5.824 -0.170 1.00 0.00 C ATOM 311 O GLY A 22 -21.986 5.107 0.829 1.00 0.00 O ATOM 0 H GLY A 22 -21.404 7.889 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -22.667 7.648 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -23.829 6.816 -0.338 1.00 0.00 H new ATOM 315 N ALA A 23 -21.193 5.547 -1.230 1.00 0.00 N ATOM 316 CA ALA A 23 -20.359 4.355 -1.272 1.00 0.00 C ATOM 317 C ALA A 23 -19.084 4.586 -2.052 1.00 0.00 C ATOM 318 O ALA A 23 -19.071 4.619 -3.282 1.00 0.00 O ATOM 319 CB ALA A 23 -21.142 3.197 -1.856 1.00 0.00 C ATOM 0 H ALA A 23 -21.145 6.129 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 23 -20.070 4.112 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -20.511 2.309 -1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -22.018 3.001 -1.237 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -21.462 3.447 -2.868 1.00 0.00 H new ATOM 325 N PRO A 24 -18.000 4.779 -1.310 1.00 0.00 N ATOM 326 CA PRO A 24 -16.685 5.049 -1.831 1.00 0.00 C ATOM 327 C PRO A 24 -15.733 3.868 -1.714 1.00 0.00 C ATOM 328 O PRO A 24 -14.825 3.870 -0.883 1.00 0.00 O ATOM 329 CB PRO A 24 -16.264 6.178 -0.897 1.00 0.00 C ATOM 330 CG PRO A 24 -16.956 5.887 0.411 1.00 0.00 C ATOM 331 CD PRO A 24 -17.965 4.804 0.145 1.00 0.00 C ATOM 0 HA PRO A 24 -16.674 5.275 -2.897 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -15.181 6.203 -0.773 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.562 7.149 -1.293 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -16.237 5.567 1.165 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.444 6.782 0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.656 3.846 0.563 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.939 5.039 0.573 1.00 0.00 H new ATOM 339 N ILE A 25 -15.946 2.869 -2.557 1.00 0.00 N ATOM 340 CA ILE A 25 -15.123 1.688 -2.582 1.00 0.00 C ATOM 341 C ILE A 25 -13.649 2.022 -2.479 1.00 0.00 C ATOM 342 O ILE A 25 -13.283 3.176 -2.265 1.00 0.00 O ATOM 343 CB ILE A 25 -15.423 0.907 -3.853 1.00 0.00 C ATOM 344 CG1 ILE A 25 -16.833 0.387 -3.743 1.00 0.00 C ATOM 345 CG2 ILE A 25 -14.457 -0.246 -4.016 1.00 0.00 C ATOM 346 CD1 ILE A 25 -17.058 -0.280 -2.415 1.00 0.00 C ATOM 0 H ILE A 25 -16.701 2.863 -3.243 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.360 1.076 -1.712 1.00 0.00 H new ATOM 0 HB ILE A 25 -15.314 1.553 -4.724 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -17.538 1.209 -3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -17.027 -0.322 -4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -14.691 -0.790 -4.931 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.438 0.138 -4.072 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.545 -0.918 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -18.083 -0.646 -2.361 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -16.367 -1.116 -2.306 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -16.887 0.438 -1.613 1.00 0.00 H new ATOM 358 N LEU A 26 -12.799 1.002 -2.541 1.00 0.00 N ATOM 359 CA LEU A 26 -11.383 1.218 -2.350 1.00 0.00 C ATOM 360 C LEU A 26 -10.491 0.246 -3.050 1.00 0.00 C ATOM 361 O LEU A 26 -10.851 -0.406 -4.026 1.00 0.00 O ATOM 362 CB LEU A 26 -11.128 1.081 -0.877 1.00 0.00 C ATOM 363 CG LEU A 26 -12.387 1.211 -0.072 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.460 0.134 0.985 1.00 0.00 C ATOM 365 CD2 LEU A 26 -12.492 2.600 0.527 1.00 0.00 C ATOM 0 H LEU A 26 -13.067 0.034 -2.720 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.149 2.197 -2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.669 0.113 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.416 1.843 -0.560 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.242 1.073 -0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.381 0.247 1.557 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.448 -0.846 0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.604 0.222 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.411 2.677 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.636 2.782 1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.505 3.341 -0.272 1.00 0.00 H new ATOM 377 N GLN A 27 -9.298 0.185 -2.495 1.00 0.00 N ATOM 378 CA GLN A 27 -8.260 -0.684 -2.989 1.00 0.00 C ATOM 379 C GLN A 27 -6.913 -0.354 -2.334 1.00 0.00 C ATOM 380 O GLN A 27 -5.907 -0.154 -3.011 1.00 0.00 O ATOM 381 CB GLN A 27 -8.198 -0.569 -4.512 1.00 0.00 C ATOM 382 CG GLN A 27 -7.049 -1.341 -5.139 1.00 0.00 C ATOM 383 CD GLN A 27 -6.055 -0.443 -5.848 1.00 0.00 C ATOM 384 OE1 GLN A 27 -6.375 0.688 -6.216 1.00 0.00 O ATOM 385 NE2 GLN A 27 -4.841 -0.943 -6.042 1.00 0.00 N ATOM 0 H GLN A 27 -9.024 0.741 -1.685 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.489 -1.717 -2.727 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.137 -0.928 -4.933 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.108 0.483 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.532 -1.907 -4.364 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.449 -2.065 -5.849 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.620 -1.885 -5.720 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.129 -0.385 -6.513 1.00 0.00 H new ATOM 394 N CYS A 28 -6.932 -0.311 -0.997 1.00 0.00 N ATOM 395 CA CYS A 28 -5.751 -0.019 -0.167 1.00 0.00 C ATOM 396 C CYS A 28 -4.679 0.782 -0.907 1.00 0.00 C ATOM 397 O CYS A 28 -4.131 0.333 -1.913 1.00 0.00 O ATOM 398 CB CYS A 28 -5.117 -1.314 0.368 1.00 0.00 C ATOM 399 SG CYS A 28 -5.790 -1.912 1.963 1.00 0.00 S ATOM 0 H CYS A 28 -7.777 -0.480 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.118 0.591 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.245 -2.098 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.045 -1.154 0.482 1.00 0.00 H new ATOM 892 N VAL A 61 -2.206 -5.677 2.258 1.00 0.00 N ATOM 893 CA VAL A 61 -3.301 -6.545 1.839 1.00 0.00 C ATOM 894 C VAL A 61 -4.519 -6.347 2.734 1.00 0.00 C ATOM 895 O VAL A 61 -4.853 -7.212 3.543 1.00 0.00 O ATOM 896 CB VAL A 61 -2.891 -8.029 1.871 1.00 0.00 C ATOM 897 CG1 VAL A 61 -3.852 -8.866 1.040 1.00 0.00 C ATOM 898 CG2 VAL A 61 -1.460 -8.201 1.381 1.00 0.00 C ATOM 0 HA VAL A 61 -3.551 -6.272 0.814 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.940 -8.378 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.547 -9.912 1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.860 -8.769 1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.838 -8.518 0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.189 -9.256 1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.379 -7.835 0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.785 -7.635 2.023 1.00 0.00 H new ATOM 908 N ALA A 62 -5.168 -5.193 2.584 1.00 0.00 N ATOM 909 CA ALA A 62 -6.347 -4.846 3.377 1.00 0.00 C ATOM 910 C ALA A 62 -6.499 -5.739 4.604 1.00 0.00 C ATOM 911 O ALA A 62 -6.906 -6.896 4.497 1.00 0.00 O ATOM 912 CB ALA A 62 -7.609 -4.908 2.530 1.00 0.00 C ATOM 0 H ALA A 62 -4.893 -4.476 1.913 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.201 -3.824 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.472 -4.646 3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.526 -4.205 1.701 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.735 -5.917 2.139 1.00 0.00 H new ATOM 918 N LYS A 63 -6.201 -5.183 5.773 1.00 0.00 N ATOM 919 CA LYS A 63 -6.332 -5.913 7.021 1.00 0.00 C ATOM 920 C LYS A 63 -7.751 -6.439 7.146 1.00 0.00 C ATOM 921 O LYS A 63 -7.994 -7.514 7.694 1.00 0.00 O ATOM 922 CB LYS A 63 -6.015 -4.994 8.198 1.00 0.00 C ATOM 923 CG LYS A 63 -5.757 -5.734 9.496 1.00 0.00 C ATOM 924 CD LYS A 63 -5.520 -4.768 10.644 1.00 0.00 C ATOM 925 CE LYS A 63 -5.269 -5.502 11.952 1.00 0.00 C ATOM 926 NZ LYS A 63 -4.519 -4.659 12.925 1.00 0.00 N ATOM 0 H LYS A 63 -5.866 -4.225 5.879 1.00 0.00 H new ATOM 0 HA LYS A 63 -5.631 -6.748 7.028 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.140 -4.393 7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -6.846 -4.303 8.343 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.608 -6.375 9.727 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.890 -6.384 9.380 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.666 -4.131 10.414 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.385 -4.114 10.754 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.222 -5.801 12.389 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.708 -6.415 11.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.368 -5.194 13.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.599 -4.394 12.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.066 -3.799 13.133 1.00 0.00 H new ATOM 940 N SER A 64 -8.678 -5.660 6.610 1.00 0.00 N ATOM 941 CA SER A 64 -10.089 -6.007 6.620 1.00 0.00 C ATOM 942 C SER A 64 -10.745 -5.473 5.352 1.00 0.00 C ATOM 943 O SER A 64 -10.610 -4.295 5.031 1.00 0.00 O ATOM 944 CB SER A 64 -10.775 -5.434 7.861 1.00 0.00 C ATOM 945 OG SER A 64 -10.489 -6.216 9.008 1.00 0.00 O ATOM 0 H SER A 64 -8.472 -4.770 6.156 1.00 0.00 H new ATOM 0 HA SER A 64 -10.193 -7.092 6.651 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.442 -4.409 8.024 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.853 -5.398 7.701 1.00 0.00 H new ATOM 0 HG SER A 64 -9.749 -6.828 8.811 1.00 0.00 H new ATOM 951 N TYR A 65 -11.423 -6.345 4.617 1.00 0.00 N ATOM 952 CA TYR A 65 -12.060 -5.945 3.365 1.00 0.00 C ATOM 953 C TYR A 65 -13.574 -5.944 3.457 1.00 0.00 C ATOM 954 O TYR A 65 -14.164 -6.626 4.294 1.00 0.00 O ATOM 955 CB TYR A 65 -11.651 -6.895 2.239 1.00 0.00 C ATOM 956 CG TYR A 65 -11.581 -8.346 2.658 1.00 0.00 C ATOM 957 CD1 TYR A 65 -10.414 -8.884 3.186 1.00 0.00 C ATOM 958 CD2 TYR A 65 -12.685 -9.179 2.523 1.00 0.00 C ATOM 959 CE1 TYR A 65 -10.349 -10.211 3.566 1.00 0.00 C ATOM 960 CE2 TYR A 65 -12.628 -10.506 2.901 1.00 0.00 C ATOM 961 CZ TYR A 65 -11.458 -11.017 3.422 1.00 0.00 C ATOM 962 OH TYR A 65 -11.397 -12.339 3.799 1.00 0.00 O ATOM 0 H TYR A 65 -11.547 -7.327 4.862 1.00 0.00 H new ATOM 0 HA TYR A 65 -11.725 -4.928 3.159 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -12.362 -6.798 1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -10.677 -6.590 1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -9.544 -8.255 3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -13.603 -8.782 2.116 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -9.434 -10.615 3.974 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -13.495 -11.140 2.789 1.00 0.00 H new ATOM 0 HH TYR A 65 -12.263 -12.767 3.633 1.00 0.00 H new ATOM 972 N ASN A 66 -14.198 -5.213 2.539 1.00 0.00 N ATOM 973 CA ASN A 66 -15.649 -5.167 2.461 1.00 0.00 C ATOM 974 C ASN A 66 -16.039 -5.389 1.022 1.00 0.00 C ATOM 975 O ASN A 66 -17.085 -4.954 0.540 1.00 0.00 O ATOM 976 CB ASN A 66 -16.201 -3.848 2.985 1.00 0.00 C ATOM 977 CG ASN A 66 -17.184 -4.042 4.121 1.00 0.00 C ATOM 978 OD1 ASN A 66 -16.957 -3.586 5.242 1.00 0.00 O ATOM 979 ND2 ASN A 66 -18.287 -4.721 3.831 1.00 0.00 N ATOM 0 H ASN A 66 -13.719 -4.645 1.840 1.00 0.00 H new ATOM 0 HA ASN A 66 -16.076 -5.946 3.092 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -15.376 -3.222 3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -16.692 -3.314 2.171 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -18.990 -4.884 4.552 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -18.432 -5.080 2.887 1.00 0.00 H new ATOM 986 N ARG A 67 -15.138 -6.089 0.370 1.00 0.00 N ATOM 987 CA ARG A 67 -15.243 -6.457 -1.031 1.00 0.00 C ATOM 988 C ARG A 67 -16.580 -6.061 -1.631 1.00 0.00 C ATOM 989 O ARG A 67 -17.645 -6.451 -1.152 1.00 0.00 O ATOM 990 CB ARG A 67 -15.021 -7.956 -1.169 1.00 0.00 C ATOM 991 CG ARG A 67 -15.687 -8.730 -0.060 1.00 0.00 C ATOM 992 CD ARG A 67 -16.123 -10.114 -0.509 1.00 0.00 C ATOM 993 NE ARG A 67 -17.084 -10.707 0.417 1.00 0.00 N ATOM 994 CZ ARG A 67 -17.806 -11.788 0.140 1.00 0.00 C ATOM 995 NH1 ARG A 67 -17.687 -12.387 -1.037 1.00 0.00 N ATOM 996 NH2 ARG A 67 -18.653 -12.268 1.040 1.00 0.00 N ATOM 0 H ARG A 67 -14.284 -6.430 0.811 1.00 0.00 H new ATOM 0 HA ARG A 67 -14.477 -5.913 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -15.409 -8.293 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -13.951 -8.166 -1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -14.999 -8.822 0.780 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -16.555 -8.176 0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -16.567 -10.051 -1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -15.250 -10.761 -0.591 1.00 0.00 H new ATOM 0 HE ARG A 67 -17.208 -10.266 1.328 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -17.040 -12.018 -1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -18.243 -13.216 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -18.751 -11.808 1.945 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -19.207 -13.098 0.827 1.00 0.00 H new ATOM 1010 N VAL A 68 -16.493 -5.289 -2.695 1.00 0.00 N ATOM 1011 CA VAL A 68 -17.664 -4.817 -3.415 1.00 0.00 C ATOM 1012 C VAL A 68 -17.514 -5.100 -4.898 1.00 0.00 C ATOM 1013 O VAL A 68 -17.754 -4.230 -5.735 1.00 0.00 O ATOM 1014 CB VAL A 68 -17.886 -3.303 -3.217 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -17.769 -2.914 -1.750 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -16.902 -2.501 -4.063 1.00 0.00 C ATOM 0 H VAL A 68 -15.608 -4.969 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 68 -18.526 -5.350 -3.014 1.00 0.00 H new ATOM 0 HB VAL A 68 -18.899 -3.069 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -17.930 -1.841 -1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -18.518 -3.453 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -16.774 -3.169 -1.384 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -17.074 -1.436 -3.910 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -15.882 -2.750 -3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -17.045 -2.744 -5.116 1.00 0.00 H new ATOM 1026 N THR A 69 -17.096 -6.317 -5.211 1.00 0.00 N ATOM 1027 CA THR A 69 -16.885 -6.725 -6.593 1.00 0.00 C ATOM 1028 C THR A 69 -17.637 -5.822 -7.552 1.00 0.00 C ATOM 1029 O THR A 69 -18.862 -5.717 -7.501 1.00 0.00 O ATOM 1030 CB THR A 69 -17.309 -8.171 -6.823 1.00 0.00 C ATOM 1031 OG1 THR A 69 -16.394 -9.068 -6.217 1.00 0.00 O ATOM 1032 CG2 THR A 69 -17.392 -8.515 -8.293 1.00 0.00 C ATOM 0 H THR A 69 -16.895 -7.043 -4.523 1.00 0.00 H new ATOM 0 HA THR A 69 -15.816 -6.640 -6.786 1.00 0.00 H new ATOM 0 HB THR A 69 -18.298 -8.271 -6.375 1.00 0.00 H new ATOM 0 HG1 THR A 69 -15.493 -8.900 -6.564 1.00 0.00 H new ATOM 0 HG21 THR A 69 -17.698 -9.555 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 69 -18.122 -7.867 -8.778 1.00 0.00 H new ATOM 0 HG23 THR A 69 -16.416 -8.371 -8.756 1.00 0.00 H new ATOM 1040 N VAL A 70 -16.888 -5.166 -8.418 1.00 0.00 N ATOM 1041 CA VAL A 70 -17.472 -4.257 -9.391 1.00 0.00 C ATOM 1042 C VAL A 70 -17.408 -4.800 -10.794 1.00 0.00 C ATOM 1043 O VAL A 70 -17.228 -5.996 -11.021 1.00 0.00 O ATOM 1044 CB VAL A 70 -16.772 -2.894 -9.399 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -17.794 -1.768 -9.377 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -15.798 -2.778 -8.236 1.00 0.00 C ATOM 0 H VAL A 70 -15.872 -5.245 -8.469 1.00 0.00 H new ATOM 0 HA VAL A 70 -18.511 -4.146 -9.082 1.00 0.00 H new ATOM 0 HB VAL A 70 -16.197 -2.808 -10.321 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -17.278 -0.808 -9.383 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -18.435 -1.841 -10.256 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -18.403 -1.847 -8.476 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -15.314 -1.802 -8.263 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -16.339 -2.889 -7.296 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -15.043 -3.560 -8.314 1.00 0.00 H new ATOM 1056 N MET A 71 -17.574 -3.886 -11.731 1.00 0.00 N ATOM 1057 CA MET A 71 -17.558 -4.219 -13.135 1.00 0.00 C ATOM 1058 C MET A 71 -16.484 -5.245 -13.446 1.00 0.00 C ATOM 1059 O MET A 71 -15.372 -5.179 -12.922 1.00 0.00 O ATOM 1060 CB MET A 71 -17.370 -2.968 -13.988 1.00 0.00 C ATOM 1061 CG MET A 71 -18.684 -2.367 -14.451 1.00 0.00 C ATOM 1062 SD MET A 71 -18.555 -1.493 -16.026 1.00 0.00 S ATOM 1063 CE MET A 71 -16.802 -1.135 -16.097 1.00 0.00 C ATOM 0 H MET A 71 -17.723 -2.896 -11.537 1.00 0.00 H new ATOM 0 HA MET A 71 -18.524 -4.660 -13.381 1.00 0.00 H new ATOM 0 HB2 MET A 71 -16.817 -2.223 -13.415 1.00 0.00 H new ATOM 0 HB3 MET A 71 -16.763 -3.216 -14.859 1.00 0.00 H new ATOM 0 HG2 MET A 71 -19.426 -3.160 -14.544 1.00 0.00 H new ATOM 0 HG3 MET A 71 -19.048 -1.677 -13.690 1.00 0.00 H new ATOM 0 HE1 MET A 71 -16.655 -0.064 -16.236 1.00 0.00 H new ATOM 0 HE2 MET A 71 -16.329 -1.448 -15.166 1.00 0.00 H new ATOM 0 HE3 MET A 71 -16.354 -1.674 -16.931 1.00 0.00 H new ATOM 1073 N GLY A 72 -16.829 -6.204 -14.294 1.00 0.00 N ATOM 1074 CA GLY A 72 -15.889 -7.241 -14.650 1.00 0.00 C ATOM 1075 C GLY A 72 -15.591 -8.147 -13.474 1.00 0.00 C ATOM 1076 O GLY A 72 -14.681 -8.974 -13.527 1.00 0.00 O ATOM 0 H GLY A 72 -17.743 -6.280 -14.740 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -16.292 -7.832 -15.473 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -14.963 -6.788 -15.006 1.00 0.00 H new ATOM 1080 N GLY A 73 -16.366 -7.981 -12.406 1.00 0.00 N ATOM 1081 CA GLY A 73 -16.179 -8.785 -11.215 1.00 0.00 C ATOM 1082 C GLY A 73 -14.987 -8.338 -10.397 1.00 0.00 C ATOM 1083 O GLY A 73 -14.383 -9.134 -9.678 1.00 0.00 O ATOM 0 H GLY A 73 -17.123 -7.300 -12.346 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -17.078 -8.733 -10.600 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -16.049 -9.829 -11.501 1.00 0.00 H new ATOM 1087 N PHE A 74 -14.652 -7.057 -10.500 1.00 0.00 N ATOM 1088 CA PHE A 74 -13.531 -6.503 -9.756 1.00 0.00 C ATOM 1089 C PHE A 74 -13.593 -6.947 -8.300 1.00 0.00 C ATOM 1090 O PHE A 74 -14.527 -7.640 -7.898 1.00 0.00 O ATOM 1091 CB PHE A 74 -13.544 -4.975 -9.841 1.00 0.00 C ATOM 1092 CG PHE A 74 -13.133 -4.439 -11.185 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -12.138 -5.063 -11.921 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -13.744 -3.311 -11.711 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -11.759 -4.571 -13.156 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -13.369 -2.816 -12.946 1.00 0.00 C ATOM 1097 CZ PHE A 74 -12.376 -3.446 -13.669 1.00 0.00 C ATOM 0 H PHE A 74 -15.141 -6.385 -11.091 1.00 0.00 H new ATOM 0 HA PHE A 74 -12.604 -6.872 -10.196 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -14.546 -4.616 -9.608 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -12.876 -4.572 -9.080 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -11.653 -5.943 -11.525 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -14.521 -2.814 -11.150 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -10.981 -5.065 -13.719 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -13.853 -1.937 -13.345 1.00 0.00 H new ATOM 0 HZ PHE A 74 -12.082 -3.060 -14.634 1.00 0.00 H new ATOM 1107 N LYS A 75 -12.601 -6.546 -7.512 1.00 0.00 N ATOM 1108 CA LYS A 75 -12.560 -6.910 -6.100 1.00 0.00 C ATOM 1109 C LYS A 75 -11.735 -5.911 -5.294 1.00 0.00 C ATOM 1110 O LYS A 75 -10.514 -6.036 -5.188 1.00 0.00 O ATOM 1111 CB LYS A 75 -11.988 -8.320 -5.924 1.00 0.00 C ATOM 1112 CG LYS A 75 -12.382 -9.287 -7.030 1.00 0.00 C ATOM 1113 CD LYS A 75 -11.570 -9.053 -8.294 1.00 0.00 C ATOM 1114 CE LYS A 75 -10.822 -10.309 -8.716 1.00 0.00 C ATOM 1115 NZ LYS A 75 -11.251 -10.792 -10.057 1.00 0.00 N ATOM 0 H LYS A 75 -11.818 -5.972 -7.825 1.00 0.00 H new ATOM 0 HA LYS A 75 -13.583 -6.891 -5.725 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -10.901 -8.258 -5.880 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -12.324 -8.721 -4.968 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -12.236 -10.311 -6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -13.443 -9.174 -7.252 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -12.232 -8.734 -9.099 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -10.859 -8.244 -8.127 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -9.751 -10.105 -8.730 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -10.988 -11.094 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -10.716 -11.649 -10.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -12.267 -11.011 -10.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -11.069 -10.053 -10.766 1.00 0.00 H new ATOM 1129 N VAL A 76 -12.418 -4.929 -4.718 1.00 0.00 N ATOM 1130 CA VAL A 76 -11.768 -3.907 -3.902 1.00 0.00 C ATOM 1131 C VAL A 76 -11.768 -4.319 -2.473 1.00 0.00 C ATOM 1132 O VAL A 76 -11.481 -3.518 -1.583 1.00 0.00 O ATOM 1133 CB VAL A 76 -12.518 -2.562 -3.995 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -12.460 -2.043 -5.421 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -13.962 -2.804 -3.574 1.00 0.00 C ATOM 0 H VAL A 76 -13.428 -4.818 -4.801 1.00 0.00 H new ATOM 0 HA VAL A 76 -10.750 -3.792 -4.276 1.00 0.00 H new ATOM 0 HB VAL A 76 -12.060 -1.817 -3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -12.990 -1.093 -5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -11.420 -1.898 -5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -12.928 -2.765 -6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -14.519 -1.869 -3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -14.417 -3.537 -4.240 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -13.985 -3.179 -2.551 1.00 0.00 H new ATOM 1145 N GLU A 77 -12.128 -5.564 -2.261 1.00 0.00 N ATOM 1146 CA GLU A 77 -12.226 -6.090 -0.909 1.00 0.00 C ATOM 1147 C GLU A 77 -12.523 -4.901 -0.030 1.00 0.00 C ATOM 1148 O GLU A 77 -11.940 -4.719 1.034 1.00 0.00 O ATOM 1149 CB GLU A 77 -10.915 -6.761 -0.501 1.00 0.00 C ATOM 1150 CG GLU A 77 -9.879 -6.780 -1.610 1.00 0.00 C ATOM 1151 CD GLU A 77 -10.115 -7.897 -2.608 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -10.890 -8.823 -2.289 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -9.526 -7.845 -3.709 1.00 0.00 O ATOM 0 H GLU A 77 -12.357 -6.231 -2.998 1.00 0.00 H new ATOM 0 HA GLU A 77 -13.004 -6.849 -0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -10.502 -6.241 0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -11.121 -7.785 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -9.892 -5.823 -2.131 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -8.886 -6.891 -1.173 1.00 0.00 H new ATOM 1160 N ASN A 78 -13.387 -4.044 -0.580 1.00 0.00 N ATOM 1161 CA ASN A 78 -13.728 -2.776 0.022 1.00 0.00 C ATOM 1162 C ASN A 78 -12.958 -2.618 1.305 1.00 0.00 C ATOM 1163 O ASN A 78 -13.501 -2.668 2.410 1.00 0.00 O ATOM 1164 CB ASN A 78 -15.211 -2.580 0.243 1.00 0.00 C ATOM 1165 CG ASN A 78 -15.453 -1.130 0.570 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -15.089 -0.245 -0.203 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -16.057 -0.875 1.707 1.00 0.00 N ATOM 0 H ASN A 78 -13.867 -4.223 -1.462 1.00 0.00 H new ATOM 0 HA ASN A 78 -13.445 -1.995 -0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -15.769 -2.866 -0.649 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -15.561 -3.216 1.056 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -16.242 0.090 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -16.341 -1.642 2.317 1.00 0.00 H new ATOM 1172 N HIS A 79 -11.666 -2.484 1.118 1.00 0.00 N ATOM 1173 CA HIS A 79 -10.728 -2.378 2.206 1.00 0.00 C ATOM 1174 C HIS A 79 -11.211 -1.493 3.325 1.00 0.00 C ATOM 1175 O HIS A 79 -11.432 -0.304 3.166 1.00 0.00 O ATOM 1176 CB HIS A 79 -9.377 -1.921 1.674 1.00 0.00 C ATOM 1177 CG HIS A 79 -8.870 -2.887 0.668 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -7.714 -2.748 -0.056 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -9.427 -4.046 0.277 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -7.604 -3.816 -0.857 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -8.623 -4.640 -0.692 1.00 0.00 N ATOM 0 H HIS A 79 -11.234 -2.445 0.195 1.00 0.00 H new ATOM 0 HA HIS A 79 -10.625 -3.370 2.647 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.470 -0.932 1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.666 -1.832 2.495 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -7.056 -1.971 0.004 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.353 -4.453 0.655 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -6.790 -3.981 -1.547 1.00 0.00 H new ATOM 1189 N THR A 80 -11.339 -2.110 4.473 1.00 0.00 N ATOM 1190 CA THR A 80 -11.752 -1.418 5.678 1.00 0.00 C ATOM 1191 C THR A 80 -10.516 -1.113 6.498 1.00 0.00 C ATOM 1192 O THR A 80 -10.522 -0.258 7.384 1.00 0.00 O ATOM 1193 CB THR A 80 -12.727 -2.272 6.475 1.00 0.00 C ATOM 1194 OG1 THR A 80 -12.038 -3.103 7.392 1.00 0.00 O ATOM 1195 CG2 THR A 80 -13.567 -3.154 5.590 1.00 0.00 C ATOM 0 H THR A 80 -11.161 -3.106 4.603 1.00 0.00 H new ATOM 0 HA THR A 80 -12.262 -0.490 5.419 1.00 0.00 H new ATOM 0 HB THR A 80 -13.376 -1.575 7.004 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.654 -3.394 8.096 1.00 0.00 H new ATOM 0 HG21 THR A 80 -14.247 -3.744 6.204 1.00 0.00 H new ATOM 0 HG22 THR A 80 -14.144 -2.536 4.902 1.00 0.00 H new ATOM 0 HG23 THR A 80 -12.919 -3.822 5.022 1.00 0.00 H new ATOM 1203 N ALA A 81 -9.447 -1.828 6.167 1.00 0.00 N ATOM 1204 CA ALA A 81 -8.166 -1.658 6.836 1.00 0.00 C ATOM 1205 C ALA A 81 -7.050 -2.288 6.012 1.00 0.00 C ATOM 1206 O ALA A 81 -7.280 -3.259 5.296 1.00 0.00 O ATOM 1207 CB ALA A 81 -8.211 -2.267 8.229 1.00 0.00 C ATOM 0 H ALA A 81 -9.445 -2.536 5.433 1.00 0.00 H new ATOM 0 HA ALA A 81 -7.963 -0.592 6.933 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -7.246 -2.132 8.717 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -8.986 -1.775 8.816 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -8.434 -3.331 8.154 1.00 0.00 H new ATOM 1213 N CYS A 82 -5.846 -1.735 6.115 1.00 0.00 N ATOM 1214 CA CYS A 82 -4.696 -2.257 5.379 1.00 0.00 C ATOM 1215 C CYS A 82 -3.605 -2.705 6.344 1.00 0.00 C ATOM 1216 O CYS A 82 -3.772 -2.631 7.561 1.00 0.00 O ATOM 1217 CB CYS A 82 -4.128 -1.203 4.429 1.00 0.00 C ATOM 1218 SG CYS A 82 -5.345 -0.448 3.302 1.00 0.00 S ATOM 0 H CYS A 82 -5.639 -0.926 6.700 1.00 0.00 H new ATOM 0 HA CYS A 82 -5.037 -3.111 4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -3.665 -0.414 5.021 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -3.338 -1.660 3.833 1.00 0.00 H new ATOM 1223 N HIS A 83 -2.485 -3.159 5.794 1.00 0.00 N ATOM 1224 CA HIS A 83 -1.362 -3.605 6.614 1.00 0.00 C ATOM 1225 C HIS A 83 -0.167 -3.996 5.750 1.00 0.00 C ATOM 1226 O HIS A 83 -0.194 -5.010 5.053 1.00 0.00 O ATOM 1227 CB HIS A 83 -1.777 -4.778 7.504 1.00 0.00 C ATOM 1228 CG HIS A 83 -2.292 -5.961 6.745 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -2.098 -7.262 7.160 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -3.002 -6.035 5.595 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -2.666 -8.086 6.297 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -3.222 -7.366 5.340 1.00 0.00 N ATOM 0 H HIS A 83 -2.329 -3.228 4.788 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.063 -2.771 7.249 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -0.921 -5.088 8.103 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.547 -4.441 8.198 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.333 -5.203 4.991 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.674 -9.164 6.363 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.733 -7.739 4.540 1.00 0.00 H new