USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 313 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 27 GLN : amide:sc= -0.301 K(o=-17,f=-19) USER MOD Set 1.2: A 79 HIS : no HD1:sc= -16.8! C(o=-17!,f=-19!) USER MOD Set 2.1: A 11 THR OG1 : rot -11:sc= 0.593 USER MOD Set 2.2: A 13 GLN : amide:sc= 0 X(o=0.59,f=0.51) USER MOD Single : A 15 ASN : amide:sc= -15.7! C(o=-16!,f=-21!) USER MOD Single : A 19 SER OG : rot -36:sc= 0.68! USER MOD Single : A 20 GLN : amide:sc= -0.47 K(o=-0.47,f=-3.3!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.561 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.541 K(o=-0.54,f=-4.2!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0201 USER MOD Single : A 71 MET CE :methyl -103:sc= -8.5! (180deg=-13.9!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -14.6! C(o=-15!,f=-18!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -2.41! USER MOD Single : A 83 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 0.353 -2.978 -3.142 1.00 0.00 N ATOM 134 CA THR A 11 1.396 -3.669 -2.389 1.00 0.00 C ATOM 135 C THR A 11 2.769 -3.128 -2.700 1.00 0.00 C ATOM 136 O THR A 11 2.977 -2.451 -3.705 1.00 0.00 O ATOM 137 CB THR A 11 1.412 -5.158 -2.691 1.00 0.00 C ATOM 138 OG1 THR A 11 0.835 -5.429 -3.957 1.00 0.00 O ATOM 139 CG2 THR A 11 0.689 -5.983 -1.663 1.00 0.00 C ATOM 0 HA THR A 11 1.160 -3.500 -1.338 1.00 0.00 H new ATOM 0 HB THR A 11 2.465 -5.439 -2.679 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.390 -4.623 -4.293 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.739 -7.036 -1.940 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.157 -5.842 -0.689 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.354 -5.670 -1.614 1.00 0.00 H new ATOM 147 N LEU A 12 3.714 -3.478 -1.845 1.00 0.00 N ATOM 148 CA LEU A 12 5.093 -3.069 -2.029 1.00 0.00 C ATOM 149 C LEU A 12 5.666 -3.753 -3.247 1.00 0.00 C ATOM 150 O LEU A 12 5.828 -4.973 -3.266 1.00 0.00 O ATOM 151 CB LEU A 12 5.925 -3.429 -0.816 1.00 0.00 C ATOM 152 CG LEU A 12 6.154 -2.297 0.170 1.00 0.00 C ATOM 153 CD1 LEU A 12 5.370 -2.544 1.448 1.00 0.00 C ATOM 154 CD2 LEU A 12 7.634 -2.182 0.441 1.00 0.00 C ATOM 0 H LEU A 12 3.549 -4.046 -1.014 1.00 0.00 H new ATOM 0 HA LEU A 12 5.118 -1.988 -2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.438 -4.252 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.894 -3.795 -1.156 1.00 0.00 H new ATOM 0 HG LEU A 12 5.799 -1.356 -0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.544 -1.725 2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.307 -2.604 1.217 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.697 -3.481 1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.813 -1.372 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.001 -3.118 0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.159 -1.972 -0.491 1.00 0.00 H new ATOM 166 N GLN A 13 5.967 -2.972 -4.263 1.00 0.00 N ATOM 167 CA GLN A 13 6.513 -3.530 -5.475 1.00 0.00 C ATOM 168 C GLN A 13 7.995 -3.312 -5.533 1.00 0.00 C ATOM 169 O GLN A 13 8.540 -2.777 -6.497 1.00 0.00 O ATOM 170 CB GLN A 13 5.831 -2.937 -6.672 1.00 0.00 C ATOM 171 CG GLN A 13 4.324 -3.044 -6.574 1.00 0.00 C ATOM 172 CD GLN A 13 3.724 -3.924 -7.652 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.025 -3.771 -8.836 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.870 -4.856 -7.241 1.00 0.00 N ATOM 0 H GLN A 13 5.843 -1.960 -4.272 1.00 0.00 H new ATOM 0 HA GLN A 13 6.333 -4.605 -5.480 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.115 -1.889 -6.769 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.173 -3.445 -7.574 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.056 -3.443 -5.596 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.889 -2.047 -6.642 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.651 -4.945 -6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.434 -5.482 -7.918 1.00 0.00 H new ATOM 183 N GLU A 14 8.611 -3.734 -4.459 1.00 0.00 N ATOM 184 CA GLU A 14 10.048 -3.620 -4.274 1.00 0.00 C ATOM 185 C GLU A 14 10.705 -3.065 -5.510 1.00 0.00 C ATOM 186 O GLU A 14 10.646 -3.645 -6.594 1.00 0.00 O ATOM 187 CB GLU A 14 10.679 -4.950 -3.918 1.00 0.00 C ATOM 188 CG GLU A 14 12.194 -4.880 -3.804 1.00 0.00 C ATOM 189 CD GLU A 14 12.880 -6.099 -4.391 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.238 -7.168 -4.458 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.058 -5.982 -4.788 1.00 0.00 O ATOM 0 H GLU A 14 8.129 -4.173 -3.674 1.00 0.00 H new ATOM 0 HA GLU A 14 10.206 -2.934 -3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.265 -5.300 -2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.411 -5.687 -4.675 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.552 -3.986 -4.314 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.472 -4.782 -2.755 1.00 0.00 H new ATOM 198 N ASN A 15 11.310 -1.927 -5.327 1.00 0.00 N ATOM 199 CA ASN A 15 11.973 -1.231 -6.400 1.00 0.00 C ATOM 200 C ASN A 15 12.998 -2.098 -7.104 1.00 0.00 C ATOM 201 O ASN A 15 14.117 -2.273 -6.621 1.00 0.00 O ATOM 202 CB ASN A 15 12.630 0.035 -5.890 1.00 0.00 C ATOM 203 CG ASN A 15 12.220 1.231 -6.712 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.920 1.636 -7.638 1.00 0.00 O ATOM 205 ND2 ASN A 15 11.071 1.791 -6.383 1.00 0.00 N ATOM 0 H ASN A 15 11.359 -1.451 -4.426 1.00 0.00 H new ATOM 0 HA ASN A 15 11.205 -0.972 -7.129 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.356 0.196 -4.847 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.714 -0.077 -5.921 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.728 2.597 -6.906 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.526 1.418 -5.606 1.00 0.00 H new ATOM 212 N PRO A 16 12.647 -2.615 -8.289 1.00 0.00 N ATOM 213 CA PRO A 16 13.559 -3.413 -9.085 1.00 0.00 C ATOM 214 C PRO A 16 14.557 -2.495 -9.763 1.00 0.00 C ATOM 215 O PRO A 16 15.434 -2.922 -10.514 1.00 0.00 O ATOM 216 CB PRO A 16 12.659 -4.115 -10.113 1.00 0.00 C ATOM 217 CG PRO A 16 11.265 -3.610 -9.875 1.00 0.00 C ATOM 218 CD PRO A 16 11.368 -2.411 -8.971 1.00 0.00 C ATOM 0 HA PRO A 16 14.132 -4.133 -8.501 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.984 -3.892 -11.129 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.705 -5.197 -9.994 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.789 -3.340 -10.817 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.649 -4.384 -9.417 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.357 -1.479 -9.536 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.538 -2.366 -8.266 1.00 0.00 H new ATOM 226 N PHE A 17 14.390 -1.215 -9.459 1.00 0.00 N ATOM 227 CA PHE A 17 15.230 -0.154 -9.978 1.00 0.00 C ATOM 228 C PHE A 17 16.363 0.137 -9.007 1.00 0.00 C ATOM 229 O PHE A 17 17.539 0.131 -9.376 1.00 0.00 O ATOM 230 CB PHE A 17 14.392 1.112 -10.164 1.00 0.00 C ATOM 231 CG PHE A 17 15.062 2.152 -11.009 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.277 1.886 -11.614 1.00 0.00 C ATOM 233 CD2 PHE A 17 14.477 3.393 -11.198 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.899 2.838 -12.398 1.00 0.00 C ATOM 235 CE2 PHE A 17 15.093 4.351 -11.982 1.00 0.00 C ATOM 236 CZ PHE A 17 16.307 4.073 -12.582 1.00 0.00 C ATOM 0 H PHE A 17 13.654 -0.884 -8.835 1.00 0.00 H new ATOM 0 HA PHE A 17 15.648 -0.468 -10.935 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.439 0.844 -10.619 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.169 1.538 -9.186 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.745 0.923 -11.472 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.530 3.615 -10.728 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.847 2.617 -12.867 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.627 5.315 -12.125 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.792 4.820 -13.193 1.00 0.00 H new ATOM 246 N PHE A 18 15.988 0.396 -7.761 1.00 0.00 N ATOM 247 CA PHE A 18 16.947 0.696 -6.711 1.00 0.00 C ATOM 248 C PHE A 18 17.436 -0.584 -6.050 1.00 0.00 C ATOM 249 O PHE A 18 18.328 -0.560 -5.202 1.00 0.00 O ATOM 250 CB PHE A 18 16.304 1.627 -5.687 1.00 0.00 C ATOM 251 CG PHE A 18 15.451 2.672 -6.339 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.943 3.398 -7.408 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.163 2.921 -5.902 1.00 0.00 C ATOM 254 CE1 PHE A 18 15.170 4.356 -8.031 1.00 0.00 C ATOM 255 CE2 PHE A 18 13.381 3.878 -6.523 1.00 0.00 C ATOM 256 CZ PHE A 18 13.886 4.597 -7.589 1.00 0.00 C ATOM 0 H PHE A 18 15.016 0.404 -7.453 1.00 0.00 H new ATOM 0 HA PHE A 18 17.813 1.195 -7.147 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.697 1.042 -4.996 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.083 2.110 -5.097 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.947 3.212 -7.760 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.764 2.363 -5.068 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.570 4.916 -8.863 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.376 4.063 -6.175 1.00 0.00 H new ATOM 0 HZ PHE A 18 13.277 5.345 -8.075 1.00 0.00 H new ATOM 266 N SER A 19 16.847 -1.706 -6.456 1.00 0.00 N ATOM 267 CA SER A 19 17.226 -3.004 -5.917 1.00 0.00 C ATOM 268 C SER A 19 18.741 -3.164 -5.937 1.00 0.00 C ATOM 269 O SER A 19 19.331 -3.513 -6.960 1.00 0.00 O ATOM 270 CB SER A 19 16.559 -4.129 -6.711 1.00 0.00 C ATOM 271 OG SER A 19 17.483 -4.761 -7.577 1.00 0.00 O ATOM 0 H SER A 19 16.106 -1.740 -7.156 1.00 0.00 H new ATOM 0 HA SER A 19 16.885 -3.063 -4.884 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.139 -4.864 -6.024 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.729 -3.726 -7.292 1.00 0.00 H new ATOM 0 HG SER A 19 18.104 -4.093 -7.936 1.00 0.00 H new ATOM 277 N GLN A 20 19.361 -2.894 -4.797 1.00 0.00 N ATOM 278 CA GLN A 20 20.806 -2.990 -4.660 1.00 0.00 C ATOM 279 C GLN A 20 21.194 -4.283 -3.960 1.00 0.00 C ATOM 280 O GLN A 20 20.386 -4.875 -3.245 1.00 0.00 O ATOM 281 CB GLN A 20 21.325 -1.795 -3.855 1.00 0.00 C ATOM 282 CG GLN A 20 22.558 -1.136 -4.446 1.00 0.00 C ATOM 283 CD GLN A 20 22.289 0.279 -4.918 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.222 0.838 -4.664 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.258 0.868 -5.609 1.00 0.00 N ATOM 0 H GLN A 20 18.879 -2.604 -3.946 1.00 0.00 H new ATOM 0 HA GLN A 20 21.251 -2.986 -5.655 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.532 -1.052 -3.777 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.554 -2.125 -2.842 1.00 0.00 H new ATOM 0 HG2 GLN A 20 23.352 -1.122 -3.699 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.919 -1.733 -5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.127 0.368 -5.797 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.133 1.821 -5.952 1.00 0.00 H new ATOM 294 N PRO A 21 22.443 -4.733 -4.148 1.00 0.00 N ATOM 295 CA PRO A 21 22.944 -5.956 -3.517 1.00 0.00 C ATOM 296 C PRO A 21 22.837 -5.872 -1.999 1.00 0.00 C ATOM 297 O PRO A 21 23.845 -5.834 -1.294 1.00 0.00 O ATOM 298 CB PRO A 21 24.413 -6.016 -3.952 1.00 0.00 C ATOM 299 CG PRO A 21 24.482 -5.168 -5.175 1.00 0.00 C ATOM 300 CD PRO A 21 23.465 -4.080 -4.979 1.00 0.00 C ATOM 0 HA PRO A 21 22.377 -6.840 -3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 21 25.073 -5.638 -3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 21 24.722 -7.040 -4.162 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.480 -4.751 -5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.262 -5.752 -6.068 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.894 -3.210 -4.482 1.00 0.00 H new ATOM 0 HD3 PRO A 21 23.054 -3.735 -5.928 1.00 0.00 H new ATOM 308 N GLY A 22 21.604 -5.824 -1.510 1.00 0.00 N ATOM 309 CA GLY A 22 21.367 -5.724 -0.085 1.00 0.00 C ATOM 310 C GLY A 22 20.315 -4.691 0.247 1.00 0.00 C ATOM 311 O GLY A 22 20.006 -4.462 1.417 1.00 0.00 O ATOM 0 H GLY A 22 20.759 -5.853 -2.081 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.054 -6.695 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.298 -5.467 0.419 1.00 0.00 H new ATOM 315 N ALA A 23 19.761 -4.060 -0.781 1.00 0.00 N ATOM 316 CA ALA A 23 18.741 -3.044 -0.581 1.00 0.00 C ATOM 317 C ALA A 23 17.790 -2.978 -1.754 1.00 0.00 C ATOM 318 O ALA A 23 18.086 -2.407 -2.802 1.00 0.00 O ATOM 319 CB ALA A 23 19.391 -1.699 -0.322 1.00 0.00 C ATOM 0 H ALA A 23 20.001 -4.234 -1.757 1.00 0.00 H new ATOM 0 HA ALA A 23 18.151 -3.317 0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.619 -0.944 -0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 23 20.014 -1.762 0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 23 20.009 -1.423 -1.177 1.00 0.00 H new ATOM 325 N PRO A 24 16.634 -3.606 -1.568 1.00 0.00 N ATOM 326 CA PRO A 24 15.583 -3.707 -2.553 1.00 0.00 C ATOM 327 C PRO A 24 14.419 -2.767 -2.289 1.00 0.00 C ATOM 328 O PRO A 24 13.379 -3.176 -1.776 1.00 0.00 O ATOM 329 CB PRO A 24 15.170 -5.160 -2.350 1.00 0.00 C ATOM 330 CG PRO A 24 15.396 -5.433 -0.886 1.00 0.00 C ATOM 331 CD PRO A 24 16.261 -4.326 -0.356 1.00 0.00 C ATOM 0 HA PRO A 24 15.898 -3.437 -3.561 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.126 -5.315 -2.623 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.765 -5.829 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.447 -5.470 -0.351 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.879 -6.400 -0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.720 -3.689 0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.134 -4.711 0.172 1.00 0.00 H new ATOM 339 N ILE A 25 14.613 -1.507 -2.645 1.00 0.00 N ATOM 340 CA ILE A 25 13.615 -0.483 -2.470 1.00 0.00 C ATOM 341 C ILE A 25 12.209 -0.955 -2.797 1.00 0.00 C ATOM 342 O ILE A 25 11.985 -2.136 -3.053 1.00 0.00 O ATOM 343 CB ILE A 25 13.990 0.733 -3.307 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.262 1.296 -2.734 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.894 1.771 -3.234 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.161 1.393 -1.237 1.00 0.00 C ATOM 0 H ILE A 25 15.479 -1.171 -3.067 1.00 0.00 H new ATOM 0 HA ILE A 25 13.599 -0.217 -1.413 1.00 0.00 H new ATOM 0 HB ILE A 25 14.124 0.453 -4.352 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.105 0.661 -3.008 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.455 2.282 -3.157 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.172 2.636 -3.836 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.965 1.347 -3.615 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.753 2.079 -2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.088 1.802 -0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.331 2.047 -0.970 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.991 0.401 -0.819 1.00 0.00 H new ATOM 358 N LEU A 26 11.250 -0.036 -2.710 1.00 0.00 N ATOM 359 CA LEU A 26 9.855 -0.369 -2.908 1.00 0.00 C ATOM 360 C LEU A 26 9.035 0.767 -3.454 1.00 0.00 C ATOM 361 O LEU A 26 9.545 1.753 -3.985 1.00 0.00 O ATOM 362 CB LEU A 26 9.317 -0.745 -1.552 1.00 0.00 C ATOM 363 CG LEU A 26 10.418 -0.885 -0.529 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.917 -0.603 0.872 1.00 0.00 C ATOM 365 CD2 LEU A 26 11.055 -2.261 -0.606 1.00 0.00 C ATOM 0 H LEU A 26 11.422 0.948 -2.502 1.00 0.00 H new ATOM 0 HA LEU A 26 9.788 -1.171 -3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.607 0.013 -1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.769 -1.684 -1.626 1.00 0.00 H new ATOM 0 HG LEU A 26 11.179 -0.140 -0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.738 -0.714 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.529 0.414 0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.123 -1.307 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.846 -2.338 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.299 -3.023 -0.415 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.478 -2.411 -1.599 1.00 0.00 H new ATOM 377 N GLN A 27 7.740 0.588 -3.294 1.00 0.00 N ATOM 378 CA GLN A 27 6.758 1.566 -3.740 1.00 0.00 C ATOM 379 C GLN A 27 5.349 0.976 -3.727 1.00 0.00 C ATOM 380 O GLN A 27 4.678 0.910 -4.757 1.00 0.00 O ATOM 381 CB GLN A 27 7.120 2.074 -5.137 1.00 0.00 C ATOM 382 CG GLN A 27 6.090 3.018 -5.736 1.00 0.00 C ATOM 383 CD GLN A 27 5.714 4.142 -4.792 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.657 4.112 -4.161 1.00 0.00 O ATOM 385 NE2 GLN A 27 6.582 5.141 -4.690 1.00 0.00 N ATOM 0 H GLN A 27 7.335 -0.237 -2.852 1.00 0.00 H new ATOM 0 HA GLN A 27 6.771 2.407 -3.047 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.082 2.585 -5.089 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.245 1.220 -5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.484 3.441 -6.660 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.195 2.454 -5.999 1.00 0.00 H new ATOM 0 HE21 GLN A 27 7.446 5.124 -5.232 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.385 5.926 -4.069 1.00 0.00 H new ATOM 394 N CYS A 28 4.912 0.548 -2.545 1.00 0.00 N ATOM 395 CA CYS A 28 3.584 -0.040 -2.368 1.00 0.00 C ATOM 396 C CYS A 28 2.585 0.493 -3.385 1.00 0.00 C ATOM 397 O CYS A 28 2.031 1.580 -3.217 1.00 0.00 O ATOM 398 CB CYS A 28 3.063 0.220 -0.953 1.00 0.00 C ATOM 399 SG CYS A 28 1.712 -0.891 -0.451 1.00 0.00 S ATOM 0 H CYS A 28 5.463 0.598 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 28 3.688 -1.113 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.887 0.116 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.716 1.251 -0.888 1.00 0.00 H new ATOM 404 N MET A 29 2.345 -0.288 -4.432 1.00 0.00 N ATOM 405 CA MET A 29 1.393 0.095 -5.466 1.00 0.00 C ATOM 406 C MET A 29 0.000 0.245 -4.869 1.00 0.00 C ATOM 407 O MET A 29 -0.260 -0.218 -3.758 1.00 0.00 O ATOM 408 CB MET A 29 1.372 -0.952 -6.580 1.00 0.00 C ATOM 409 CG MET A 29 0.666 -0.488 -7.842 1.00 0.00 C ATOM 410 SD MET A 29 1.539 0.853 -8.672 1.00 0.00 S ATOM 411 CE MET A 29 0.768 0.810 -10.287 1.00 0.00 C ATOM 0 H MET A 29 2.797 -1.189 -4.587 1.00 0.00 H new ATOM 0 HA MET A 29 1.703 1.052 -5.886 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.397 -1.226 -6.828 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.882 -1.853 -6.211 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.565 -1.329 -8.527 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.342 -0.159 -7.590 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.203 1.584 -10.919 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.933 -0.166 -10.743 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.303 0.985 -10.184 1.00 0.00 H new ATOM 894 N VAL A 61 -0.995 3.859 0.459 1.00 0.00 N ATOM 895 CA VAL A 61 0.137 4.769 0.588 1.00 0.00 C ATOM 896 C VAL A 61 1.036 4.337 1.742 1.00 0.00 C ATOM 897 O VAL A 61 1.083 4.991 2.782 1.00 0.00 O ATOM 898 CB VAL A 61 -0.316 6.227 0.815 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.412 7.166 -0.135 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.824 6.360 0.650 1.00 0.00 C ATOM 0 HA VAL A 61 0.690 4.726 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.062 6.506 1.838 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.080 8.189 0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.486 7.098 0.039 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.192 6.884 -1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.118 7.397 0.815 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.108 6.058 -0.358 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.327 5.720 1.375 1.00 0.00 H new ATOM 910 N ALA A 62 1.736 3.223 1.542 1.00 0.00 N ATOM 911 CA ALA A 62 2.637 2.667 2.551 1.00 0.00 C ATOM 912 C ALA A 62 2.310 3.158 3.957 1.00 0.00 C ATOM 913 O ALA A 62 2.524 4.325 4.287 1.00 0.00 O ATOM 914 CB ALA A 62 4.085 2.989 2.215 1.00 0.00 C ATOM 0 H ALA A 62 1.696 2.681 0.679 1.00 0.00 H new ATOM 0 HA ALA A 62 2.493 1.587 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.738 2.566 2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.337 2.562 1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.219 4.070 2.181 1.00 0.00 H new ATOM 920 N LYS A 63 1.828 2.248 4.797 1.00 0.00 N ATOM 921 CA LYS A 63 1.513 2.579 6.175 1.00 0.00 C ATOM 922 C LYS A 63 2.720 3.247 6.801 1.00 0.00 C ATOM 923 O LYS A 63 2.603 4.181 7.595 1.00 0.00 O ATOM 924 CB LYS A 63 1.166 1.313 6.951 1.00 0.00 C ATOM 925 CG LYS A 63 0.377 1.577 8.220 1.00 0.00 C ATOM 926 CD LYS A 63 0.062 0.285 8.959 1.00 0.00 C ATOM 927 CE LYS A 63 -1.427 -0.024 8.929 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.696 -1.484 9.030 1.00 0.00 N ATOM 0 H LYS A 63 1.648 1.276 4.544 1.00 0.00 H new ATOM 0 HA LYS A 63 0.656 3.252 6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.591 0.648 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.087 0.790 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.945 2.241 8.872 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.551 2.091 7.972 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.615 -0.538 8.507 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.398 0.365 9.993 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.921 0.493 9.751 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.859 0.361 8.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.722 -1.650 9.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.247 -1.976 8.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.307 -1.848 9.924 1.00 0.00 H new ATOM 942 N SER A 64 3.881 2.754 6.404 1.00 0.00 N ATOM 943 CA SER A 64 5.150 3.271 6.874 1.00 0.00 C ATOM 944 C SER A 64 6.096 3.400 5.692 1.00 0.00 C ATOM 945 O SER A 64 5.735 3.053 4.568 1.00 0.00 O ATOM 946 CB SER A 64 5.745 2.352 7.940 1.00 0.00 C ATOM 947 OG SER A 64 4.753 1.923 8.855 1.00 0.00 O ATOM 0 H SER A 64 3.968 1.981 5.744 1.00 0.00 H new ATOM 0 HA SER A 64 4.998 4.250 7.328 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.203 1.486 7.463 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.536 2.876 8.476 1.00 0.00 H new ATOM 0 HG SER A 64 5.159 1.335 9.526 1.00 0.00 H new ATOM 953 N TYR A 65 7.300 3.899 5.928 1.00 0.00 N ATOM 954 CA TYR A 65 8.250 4.056 4.839 1.00 0.00 C ATOM 955 C TYR A 65 9.682 4.126 5.323 1.00 0.00 C ATOM 956 O TYR A 65 9.955 4.527 6.454 1.00 0.00 O ATOM 957 CB TYR A 65 7.955 5.332 4.058 1.00 0.00 C ATOM 958 CG TYR A 65 7.524 6.495 4.922 1.00 0.00 C ATOM 959 CD1 TYR A 65 8.437 7.155 5.735 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.206 6.937 4.924 1.00 0.00 C ATOM 961 CE1 TYR A 65 8.051 8.221 6.525 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.812 8.003 5.711 1.00 0.00 C ATOM 963 CZ TYR A 65 6.736 8.640 6.511 1.00 0.00 C ATOM 964 OH TYR A 65 6.346 9.701 7.298 1.00 0.00 O ATOM 0 H TYR A 65 7.637 4.196 6.844 1.00 0.00 H new ATOM 0 HA TYR A 65 8.137 3.176 4.206 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.846 5.618 3.499 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.173 5.126 3.327 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.467 6.829 5.750 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.478 6.439 4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.774 8.724 7.150 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.784 8.335 5.699 1.00 0.00 H new ATOM 0 HH TYR A 65 5.389 9.869 7.170 1.00 0.00 H new ATOM 974 N ASN A 66 10.598 3.796 4.424 1.00 0.00 N ATOM 975 CA ASN A 66 12.026 3.893 4.735 1.00 0.00 C ATOM 976 C ASN A 66 12.685 4.710 3.650 1.00 0.00 C ATOM 977 O ASN A 66 13.879 4.603 3.369 1.00 0.00 O ATOM 978 CB ASN A 66 12.680 2.517 4.863 1.00 0.00 C ATOM 979 CG ASN A 66 13.358 2.313 6.205 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.797 1.694 7.109 1.00 0.00 O ATOM 981 ND2 ASN A 66 14.573 2.833 6.338 1.00 0.00 N ATOM 0 H ASN A 66 10.387 3.462 3.483 1.00 0.00 H new ATOM 0 HA ASN A 66 12.152 4.378 5.703 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.923 1.745 4.722 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.414 2.393 4.067 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.080 2.727 7.217 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.999 3.339 5.561 1.00 0.00 H new ATOM 988 N ARG A 67 11.839 5.524 3.060 1.00 0.00 N ATOM 989 CA ARG A 67 12.192 6.430 1.976 1.00 0.00 C ATOM 990 C ARG A 67 13.673 6.380 1.646 1.00 0.00 C ATOM 991 O ARG A 67 14.532 6.665 2.481 1.00 0.00 O ATOM 992 CB ARG A 67 11.767 7.844 2.349 1.00 0.00 C ATOM 993 CG ARG A 67 11.957 8.124 3.818 1.00 0.00 C ATOM 994 CD ARG A 67 11.772 9.596 4.146 1.00 0.00 C ATOM 995 NE ARG A 67 11.118 9.788 5.437 1.00 0.00 N ATOM 996 CZ ARG A 67 11.738 9.647 6.603 1.00 0.00 C ATOM 997 NH1 ARG A 67 13.023 9.323 6.637 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.077 9.833 7.736 1.00 0.00 N ATOM 0 H ARG A 67 10.856 5.580 3.325 1.00 0.00 H new ATOM 0 HA ARG A 67 11.663 6.112 1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.344 8.561 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.719 7.989 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.246 7.532 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.955 7.808 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.743 10.091 4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.179 10.070 3.364 1.00 0.00 H new ATOM 0 HE ARG A 67 10.131 10.044 5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.537 9.182 5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.498 9.215 7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 67 10.089 10.085 7.714 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.556 9.724 8.630 1.00 0.00 H new ATOM 1012 N VAL A 68 13.948 6.018 0.406 1.00 0.00 N ATOM 1013 CA VAL A 68 15.310 5.918 -0.098 1.00 0.00 C ATOM 1014 C VAL A 68 15.483 6.778 -1.337 1.00 0.00 C ATOM 1015 O VAL A 68 16.053 6.336 -2.336 1.00 0.00 O ATOM 1016 CB VAL A 68 15.681 4.457 -0.448 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.178 3.491 0.618 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.127 4.071 -1.817 1.00 0.00 C ATOM 0 H VAL A 68 13.233 5.784 -0.283 1.00 0.00 H new ATOM 0 HA VAL A 68 15.972 6.269 0.694 1.00 0.00 H new ATOM 0 HB VAL A 68 16.768 4.390 -0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.453 2.472 0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.627 3.743 1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.093 3.566 0.694 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.400 3.040 -2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.041 4.166 -1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.544 4.731 -2.578 1.00 0.00 H new ATOM 1028 N THR A 69 14.975 8.002 -1.274 1.00 0.00 N ATOM 1029 CA THR A 69 15.057 8.913 -2.407 1.00 0.00 C ATOM 1030 C THR A 69 16.153 8.487 -3.359 1.00 0.00 C ATOM 1031 O THR A 69 17.324 8.408 -2.988 1.00 0.00 O ATOM 1032 CB THR A 69 15.303 10.353 -1.980 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.258 10.821 -1.145 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.405 11.281 -3.172 1.00 0.00 C ATOM 0 H THR A 69 14.504 8.385 -0.454 1.00 0.00 H new ATOM 0 HA THR A 69 14.090 8.868 -2.908 1.00 0.00 H new ATOM 0 HB THR A 69 16.248 10.356 -1.436 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.439 11.748 -0.882 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.581 12.300 -2.826 1.00 0.00 H new ATOM 0 HG22 THR A 69 16.232 10.966 -3.808 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.476 11.246 -3.741 1.00 0.00 H new ATOM 1042 N VAL A 70 15.763 8.198 -4.581 1.00 0.00 N ATOM 1043 CA VAL A 70 16.709 7.760 -5.585 1.00 0.00 C ATOM 1044 C VAL A 70 16.692 8.650 -6.805 1.00 0.00 C ATOM 1045 O VAL A 70 16.180 9.770 -6.777 1.00 0.00 O ATOM 1046 CB VAL A 70 16.425 6.324 -6.043 1.00 0.00 C ATOM 1047 CG1 VAL A 70 17.637 5.436 -5.806 1.00 0.00 C ATOM 1048 CG2 VAL A 70 15.199 5.768 -5.334 1.00 0.00 C ATOM 0 H VAL A 70 14.797 8.258 -4.904 1.00 0.00 H new ATOM 0 HA VAL A 70 17.688 7.811 -5.109 1.00 0.00 H new ATOM 0 HB VAL A 70 16.220 6.339 -7.113 1.00 0.00 H new ATOM 0 HG11 VAL A 70 17.415 4.422 -6.137 1.00 0.00 H new ATOM 0 HG12 VAL A 70 18.487 5.823 -6.367 1.00 0.00 H new ATOM 0 HG13 VAL A 70 17.878 5.426 -4.743 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.014 4.749 -5.672 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.370 5.768 -4.258 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.333 6.389 -5.563 1.00 0.00 H new ATOM 1058 N MET A 71 17.272 8.129 -7.869 1.00 0.00 N ATOM 1059 CA MET A 71 17.358 8.844 -9.128 1.00 0.00 C ATOM 1060 C MET A 71 16.203 9.819 -9.290 1.00 0.00 C ATOM 1061 O MET A 71 15.061 9.505 -8.955 1.00 0.00 O ATOM 1062 CB MET A 71 17.379 7.870 -10.300 1.00 0.00 C ATOM 1063 CG MET A 71 16.960 6.462 -9.921 1.00 0.00 C ATOM 1064 SD MET A 71 18.358 5.427 -9.445 1.00 0.00 S ATOM 1065 CE MET A 71 18.761 4.651 -11.007 1.00 0.00 C ATOM 0 H MET A 71 17.696 7.201 -7.886 1.00 0.00 H new ATOM 0 HA MET A 71 18.289 9.411 -9.119 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.716 8.240 -11.082 1.00 0.00 H new ATOM 0 HB3 MET A 71 18.384 7.841 -10.721 1.00 0.00 H new ATOM 0 HG2 MET A 71 16.249 6.508 -9.096 1.00 0.00 H new ATOM 0 HG3 MET A 71 16.442 6.002 -10.763 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.387 3.627 -11.012 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.299 5.210 -11.821 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.843 4.643 -11.141 1.00 0.00 H new ATOM 1075 N GLY A 72 16.507 11.005 -9.801 1.00 0.00 N ATOM 1076 CA GLY A 72 15.480 12.009 -9.991 1.00 0.00 C ATOM 1077 C GLY A 72 14.760 12.336 -8.699 1.00 0.00 C ATOM 1078 O GLY A 72 13.719 12.993 -8.709 1.00 0.00 O ATOM 0 H GLY A 72 17.444 11.289 -10.087 1.00 0.00 H new ATOM 0 HA2 GLY A 72 15.930 12.916 -10.395 1.00 0.00 H new ATOM 0 HA3 GLY A 72 14.759 11.655 -10.728 1.00 0.00 H new ATOM 1082 N GLY A 73 15.313 11.870 -7.581 1.00 0.00 N ATOM 1083 CA GLY A 73 14.701 12.122 -6.290 1.00 0.00 C ATOM 1084 C GLY A 73 13.472 11.266 -6.064 1.00 0.00 C ATOM 1085 O GLY A 73 12.474 11.733 -5.516 1.00 0.00 O ATOM 0 H GLY A 73 16.173 11.323 -7.548 1.00 0.00 H new ATOM 0 HA2 GLY A 73 15.427 11.928 -5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 73 14.427 13.175 -6.219 1.00 0.00 H new ATOM 1089 N PHE A 74 13.540 10.011 -6.497 1.00 0.00 N ATOM 1090 CA PHE A 74 12.421 9.091 -6.346 1.00 0.00 C ATOM 1091 C PHE A 74 12.268 8.643 -4.901 1.00 0.00 C ATOM 1092 O PHE A 74 13.134 7.963 -4.355 1.00 0.00 O ATOM 1093 CB PHE A 74 12.605 7.874 -7.250 1.00 0.00 C ATOM 1094 CG PHE A 74 12.357 8.158 -8.704 1.00 0.00 C ATOM 1095 CD1 PHE A 74 11.279 8.937 -9.095 1.00 0.00 C ATOM 1096 CD2 PHE A 74 13.201 7.649 -9.678 1.00 0.00 C ATOM 1097 CE1 PHE A 74 11.048 9.201 -10.432 1.00 0.00 C ATOM 1098 CE2 PHE A 74 12.974 7.910 -11.015 1.00 0.00 C ATOM 1099 CZ PHE A 74 11.897 8.687 -11.393 1.00 0.00 C ATOM 0 H PHE A 74 14.358 9.609 -6.955 1.00 0.00 H new ATOM 0 HA PHE A 74 11.514 9.620 -6.639 1.00 0.00 H new ATOM 0 HB2 PHE A 74 13.620 7.494 -7.131 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.929 7.084 -6.923 1.00 0.00 H new ATOM 0 HD1 PHE A 74 10.613 9.342 -8.347 1.00 0.00 H new ATOM 0 HD2 PHE A 74 14.046 7.041 -9.388 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.205 9.809 -10.725 1.00 0.00 H new ATOM 0 HE2 PHE A 74 13.639 7.507 -11.765 1.00 0.00 H new ATOM 0 HZ PHE A 74 11.719 8.893 -12.438 1.00 0.00 H new ATOM 1109 N LYS A 75 11.156 9.033 -4.290 1.00 0.00 N ATOM 1110 CA LYS A 75 10.880 8.682 -2.904 1.00 0.00 C ATOM 1111 C LYS A 75 10.005 7.435 -2.800 1.00 0.00 C ATOM 1112 O LYS A 75 8.777 7.520 -2.858 1.00 0.00 O ATOM 1113 CB LYS A 75 10.198 9.855 -2.196 1.00 0.00 C ATOM 1114 CG LYS A 75 11.016 11.137 -2.213 1.00 0.00 C ATOM 1115 CD LYS A 75 10.885 11.899 -0.905 1.00 0.00 C ATOM 1116 CE LYS A 75 9.832 12.992 -1.000 1.00 0.00 C ATOM 1117 NZ LYS A 75 10.428 14.307 -1.366 1.00 0.00 N ATOM 0 H LYS A 75 10.429 9.594 -4.735 1.00 0.00 H new ATOM 0 HA LYS A 75 11.832 8.463 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.234 10.043 -2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.997 9.576 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.064 10.899 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 75 10.687 11.769 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.622 11.207 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 75 11.846 12.340 -0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.085 12.713 -1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 75 9.314 13.081 -0.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.678 15.025 -1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 11.123 14.586 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.900 14.229 -2.289 1.00 0.00 H new ATOM 1131 N VAL A 76 10.644 6.281 -2.618 1.00 0.00 N ATOM 1132 CA VAL A 76 9.923 5.018 -2.471 1.00 0.00 C ATOM 1133 C VAL A 76 9.490 4.853 -1.055 1.00 0.00 C ATOM 1134 O VAL A 76 9.076 3.771 -0.637 1.00 0.00 O ATOM 1135 CB VAL A 76 10.817 3.808 -2.809 1.00 0.00 C ATOM 1136 CG1 VAL A 76 11.184 3.820 -4.283 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.063 3.897 -1.937 1.00 0.00 C ATOM 0 H VAL A 76 11.659 6.194 -2.569 1.00 0.00 H new ATOM 0 HA VAL A 76 9.075 5.052 -3.155 1.00 0.00 H new ATOM 0 HB VAL A 76 10.291 2.874 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.815 2.960 -4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.276 3.771 -4.884 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.724 4.738 -4.516 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.719 3.053 -2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.589 4.828 -2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.774 3.874 -0.886 1.00 0.00 H new ATOM 1147 N GLU A 77 9.635 5.925 -0.317 1.00 0.00 N ATOM 1148 CA GLU A 77 9.316 5.904 1.096 1.00 0.00 C ATOM 1149 C GLU A 77 9.531 4.485 1.561 1.00 0.00 C ATOM 1150 O GLU A 77 8.723 3.917 2.292 1.00 0.00 O ATOM 1151 CB GLU A 77 7.875 6.351 1.338 1.00 0.00 C ATOM 1152 CG GLU A 77 7.758 7.507 2.316 1.00 0.00 C ATOM 1153 CD GLU A 77 7.901 8.856 1.642 1.00 0.00 C ATOM 1154 OE1 GLU A 77 7.295 9.050 0.568 1.00 0.00 O ATOM 1155 OE2 GLU A 77 8.623 9.719 2.187 1.00 0.00 O ATOM 0 H GLU A 77 9.971 6.823 -0.666 1.00 0.00 H new ATOM 0 HA GLU A 77 9.950 6.596 1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.428 6.642 0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.299 5.506 1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.792 7.457 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.523 7.406 3.085 1.00 0.00 H new ATOM 1162 N ASN A 78 10.617 3.901 1.039 1.00 0.00 N ATOM 1163 CA ASN A 78 10.946 2.511 1.288 1.00 0.00 C ATOM 1164 C ASN A 78 9.776 1.892 1.992 1.00 0.00 C ATOM 1165 O ASN A 78 9.851 1.519 3.158 1.00 0.00 O ATOM 1166 CB ASN A 78 12.181 2.348 2.143 1.00 0.00 C ATOM 1167 CG ASN A 78 12.374 0.902 2.528 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.606 0.340 3.303 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.399 0.299 1.982 1.00 0.00 N ATOM 0 H ASN A 78 11.283 4.385 0.436 1.00 0.00 H new ATOM 0 HA ASN A 78 11.156 2.027 0.334 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.056 2.705 1.599 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.092 2.960 3.041 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.587 -0.681 2.195 1.00 0.00 H new ATOM 0 HD22 ASN A 78 14.010 0.808 1.343 1.00 0.00 H new ATOM 1174 N HIS A 79 8.668 1.867 1.298 1.00 0.00 N ATOM 1175 CA HIS A 79 7.446 1.380 1.884 1.00 0.00 C ATOM 1176 C HIS A 79 7.692 0.200 2.793 1.00 0.00 C ATOM 1177 O HIS A 79 7.868 -0.931 2.367 1.00 0.00 O ATOM 1178 CB HIS A 79 6.401 1.105 0.813 1.00 0.00 C ATOM 1179 CG HIS A 79 6.048 2.369 0.115 1.00 0.00 C ATOM 1180 ND1 HIS A 79 5.028 2.522 -0.793 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.636 3.576 0.230 1.00 0.00 C ATOM 1182 CE1 HIS A 79 5.031 3.797 -1.200 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.990 4.484 -0.606 1.00 0.00 N ATOM 0 H HIS A 79 8.586 2.177 0.330 1.00 0.00 H new ATOM 0 HA HIS A 79 7.038 2.164 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.784 0.378 0.097 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.511 0.668 1.265 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.476 3.804 0.870 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.340 4.210 -1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 79 6.211 5.472 -0.733 1.00 0.00 H new ATOM 1191 N THR A 80 7.724 0.512 4.070 1.00 0.00 N ATOM 1192 CA THR A 80 7.973 -0.480 5.102 1.00 0.00 C ATOM 1193 C THR A 80 6.665 -1.006 5.696 1.00 0.00 C ATOM 1194 O THR A 80 6.671 -1.865 6.579 1.00 0.00 O ATOM 1195 CB THR A 80 8.871 0.136 6.174 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.128 0.991 7.026 1.00 0.00 O ATOM 1197 CG2 THR A 80 10.006 0.948 5.575 1.00 0.00 C ATOM 0 H THR A 80 7.579 1.457 4.425 1.00 0.00 H new ATOM 0 HA THR A 80 8.481 -1.339 4.663 1.00 0.00 H new ATOM 0 HB THR A 80 9.286 -0.700 6.737 1.00 0.00 H new ATOM 0 HG1 THR A 80 8.722 1.373 7.705 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.617 1.366 6.376 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.622 0.304 4.947 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.595 1.758 4.972 1.00 0.00 H new ATOM 1205 N ALA A 81 5.547 -0.493 5.187 1.00 0.00 N ATOM 1206 CA ALA A 81 4.226 -0.904 5.630 1.00 0.00 C ATOM 1207 C ALA A 81 3.189 -0.364 4.656 1.00 0.00 C ATOM 1208 O ALA A 81 3.381 0.704 4.080 1.00 0.00 O ATOM 1209 CB ALA A 81 3.962 -0.410 7.044 1.00 0.00 C ATOM 0 H ALA A 81 5.536 0.219 4.456 1.00 0.00 H new ATOM 0 HA ALA A 81 4.165 -1.992 5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.968 -0.727 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.708 -0.827 7.720 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.020 0.678 7.066 1.00 0.00 H new ATOM 1215 N CYS A 82 2.105 -1.104 4.450 1.00 0.00 N ATOM 1216 CA CYS A 82 1.067 -0.675 3.516 1.00 0.00 C ATOM 1217 C CYS A 82 -0.282 -0.517 4.215 1.00 0.00 C ATOM 1218 O CYS A 82 -0.445 -0.914 5.370 1.00 0.00 O ATOM 1219 CB CYS A 82 0.944 -1.677 2.366 1.00 0.00 C ATOM 1220 SG CYS A 82 2.392 -1.727 1.267 1.00 0.00 S ATOM 0 H CYS A 82 1.922 -1.995 4.911 1.00 0.00 H new ATOM 0 HA CYS A 82 1.358 0.297 3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.782 -2.672 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.062 -1.430 1.776 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.246 0.062 3.503 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.585 0.270 4.046 1.00 0.00 C ATOM 1227 C HIS A 83 -3.520 0.844 2.986 1.00 0.00 C ATOM 1228 O HIS A 83 -3.398 2.006 2.596 1.00 0.00 O ATOM 1229 CB HIS A 83 -2.534 1.202 5.255 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.963 2.553 4.951 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -2.306 3.691 5.650 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -1.068 2.947 4.013 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -1.647 4.725 5.156 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -0.888 4.300 4.163 1.00 0.00 N ATOM 0 H HIS A 83 -1.124 0.396 2.547 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.973 -0.699 4.362 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.542 1.324 5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.938 0.734 6.039 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.586 2.314 3.283 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.718 5.744 5.505 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -0.269 4.882 3.599 1.00 0.00 H new