USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=9 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= -0.0623 X(o=-0.062,f=-0.24) USER MOD Single : A 15 ASN : amide:sc= -14! C(o=-14!,f=-18!) USER MOD Single : A 19 SER OG : rot -73:sc= 0.235 USER MOD Single : A 20 GLN : amide:sc= -0.0882 X(o=-0.088,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.359 X(o=-0.36,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 7:sc= 0.209 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0232 K(o=-0.023,f=-1.5!) USER MOD Single : A 69 THR OG1 : rot -172:sc= -3.29 USER MOD Single : A 71 MET CE :methyl 143:sc= -4.63! (180deg=-6.82!) USER MOD Single : A 75 LYS NZ :NH3+ -137:sc= 0.715 (180deg=-0.858!) USER MOD Single : A 78 ASN : amide:sc= -7.28! C(o=-7.3!,f=-9.7!) USER MOD Single : A 79 HIS : no HE2:sc= -20.6! C(o=-21!,f=-27!) USER MOD Single : A 80 THR OG1 : rot 160:sc= -4.98! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -0.778 F(o=-1.3,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -6.341 2.437 3.966 1.00 0.00 N ATOM 148 CA LEU A 12 -7.342 2.762 2.975 1.00 0.00 C ATOM 149 C LEU A 12 -7.253 4.213 2.576 1.00 0.00 C ATOM 150 O LEU A 12 -7.394 5.107 3.410 1.00 0.00 O ATOM 151 CB LEU A 12 -8.727 2.487 3.509 1.00 0.00 C ATOM 152 CG LEU A 12 -9.241 1.082 3.262 1.00 0.00 C ATOM 153 CD1 LEU A 12 -9.252 0.292 4.561 1.00 0.00 C ATOM 154 CD2 LEU A 12 -10.623 1.171 2.666 1.00 0.00 C ATOM 0 HA LEU A 12 -7.155 2.136 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.730 2.676 4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.421 3.196 3.059 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.586 0.560 2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.623 -0.715 4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.240 0.236 4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.901 0.788 5.283 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.006 0.167 2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.285 1.691 3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.579 1.720 1.725 1.00 0.00 H new ATOM 166 N GLN A 13 -7.035 4.450 1.300 1.00 0.00 N ATOM 167 CA GLN A 13 -6.952 5.802 0.815 1.00 0.00 C ATOM 168 C GLN A 13 -8.105 6.103 -0.101 1.00 0.00 C ATOM 169 O GLN A 13 -7.943 6.484 -1.260 1.00 0.00 O ATOM 170 CB GLN A 13 -5.632 6.038 0.142 1.00 0.00 C ATOM 171 CG GLN A 13 -4.471 5.592 1.008 1.00 0.00 C ATOM 172 CD GLN A 13 -3.532 6.725 1.373 1.00 0.00 C ATOM 173 OE1 GLN A 13 -3.219 7.581 0.545 1.00 0.00 O ATOM 174 NE2 GLN A 13 -3.078 6.733 2.622 1.00 0.00 N ATOM 0 H GLN A 13 -6.914 3.729 0.589 1.00 0.00 H new ATOM 0 HA GLN A 13 -7.017 6.486 1.662 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -5.606 5.500 -0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.526 7.098 -0.090 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.859 5.141 1.921 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.911 4.818 0.484 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.365 6.003 3.274 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.443 7.470 2.929 1.00 0.00 H new ATOM 183 N GLU A 14 -9.265 5.899 0.473 1.00 0.00 N ATOM 184 CA GLU A 14 -10.549 6.102 -0.187 1.00 0.00 C ATOM 185 C GLU A 14 -10.381 6.528 -1.625 1.00 0.00 C ATOM 186 O GLU A 14 -9.708 7.511 -1.937 1.00 0.00 O ATOM 187 CB GLU A 14 -11.398 7.128 0.549 1.00 0.00 C ATOM 188 CG GLU A 14 -12.845 7.167 0.074 1.00 0.00 C ATOM 189 CD GLU A 14 -13.616 8.339 0.650 1.00 0.00 C ATOM 190 OE1 GLU A 14 -13.402 8.666 1.836 1.00 0.00 O ATOM 191 OE2 GLU A 14 -14.434 8.931 -0.086 1.00 0.00 O ATOM 0 H GLU A 14 -9.354 5.579 1.437 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.060 5.139 -0.168 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.379 6.906 1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.954 8.115 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.865 7.223 -1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.341 6.238 0.354 1.00 0.00 H new ATOM 198 N ASN A 15 -11.010 5.769 -2.485 1.00 0.00 N ATOM 199 CA ASN A 15 -10.967 6.013 -3.906 1.00 0.00 C ATOM 200 C ASN A 15 -11.457 7.405 -4.251 1.00 0.00 C ATOM 201 O ASN A 15 -12.661 7.653 -4.314 1.00 0.00 O ATOM 202 CB ASN A 15 -11.805 4.982 -4.634 1.00 0.00 C ATOM 203 CG ASN A 15 -11.101 4.439 -5.851 1.00 0.00 C ATOM 204 OD1 ASN A 15 -11.480 4.720 -6.989 1.00 0.00 O ATOM 205 ND2 ASN A 15 -10.066 3.655 -5.609 1.00 0.00 N ATOM 0 H ASN A 15 -11.570 4.959 -2.219 1.00 0.00 H new ATOM 0 HA ASN A 15 -9.927 5.934 -4.224 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.041 4.162 -3.956 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.752 5.431 -4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.540 3.251 -6.384 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -9.793 3.453 -4.647 1.00 0.00 H new ATOM 212 N PRO A 16 -10.530 8.331 -4.516 1.00 0.00 N ATOM 213 CA PRO A 16 -10.875 9.693 -4.896 1.00 0.00 C ATOM 214 C PRO A 16 -11.410 9.717 -6.316 1.00 0.00 C ATOM 215 O PRO A 16 -11.556 10.771 -6.933 1.00 0.00 O ATOM 216 CB PRO A 16 -9.547 10.460 -4.798 1.00 0.00 C ATOM 217 CG PRO A 16 -8.557 9.499 -4.216 1.00 0.00 C ATOM 218 CD PRO A 16 -9.081 8.121 -4.504 1.00 0.00 C ATOM 0 HA PRO A 16 -11.649 10.128 -4.264 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.223 10.807 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.652 11.342 -4.167 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.572 9.640 -4.660 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.448 9.656 -3.143 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.718 7.740 -5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.781 7.404 -3.740 1.00 0.00 H new ATOM 226 N PHE A 17 -11.688 8.521 -6.820 1.00 0.00 N ATOM 227 CA PHE A 17 -12.198 8.336 -8.164 1.00 0.00 C ATOM 228 C PHE A 17 -13.630 7.828 -8.133 1.00 0.00 C ATOM 229 O PHE A 17 -14.540 8.452 -8.679 1.00 0.00 O ATOM 230 CB PHE A 17 -11.328 7.328 -8.907 1.00 0.00 C ATOM 231 CG PHE A 17 -11.542 7.351 -10.388 1.00 0.00 C ATOM 232 CD1 PHE A 17 -12.805 7.154 -10.923 1.00 0.00 C ATOM 233 CD2 PHE A 17 -10.482 7.582 -11.240 1.00 0.00 C ATOM 234 CE1 PHE A 17 -13.002 7.187 -12.291 1.00 0.00 C ATOM 235 CE2 PHE A 17 -10.670 7.619 -12.608 1.00 0.00 C ATOM 236 CZ PHE A 17 -11.933 7.420 -13.134 1.00 0.00 C ATOM 0 H PHE A 17 -11.564 7.651 -6.302 1.00 0.00 H new ATOM 0 HA PHE A 17 -12.176 9.299 -8.675 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -10.279 7.535 -8.694 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.539 6.327 -8.530 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.643 6.973 -10.266 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.494 7.736 -10.833 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -13.989 7.031 -12.700 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.833 7.803 -13.265 1.00 0.00 H new ATOM 0 HZ PHE A 17 -12.084 7.447 -14.203 1.00 0.00 H new ATOM 246 N PHE A 18 -13.815 6.681 -7.494 1.00 0.00 N ATOM 247 CA PHE A 18 -15.129 6.067 -7.391 1.00 0.00 C ATOM 248 C PHE A 18 -15.924 6.714 -6.269 1.00 0.00 C ATOM 249 O PHE A 18 -17.147 6.587 -6.201 1.00 0.00 O ATOM 250 CB PHE A 18 -14.993 4.562 -7.147 1.00 0.00 C ATOM 251 CG PHE A 18 -13.855 3.925 -7.899 1.00 0.00 C ATOM 252 CD1 PHE A 18 -13.240 4.590 -8.946 1.00 0.00 C ATOM 253 CD2 PHE A 18 -13.400 2.662 -7.557 1.00 0.00 C ATOM 254 CE1 PHE A 18 -12.196 4.010 -9.639 1.00 0.00 C ATOM 255 CE2 PHE A 18 -12.354 2.075 -8.246 1.00 0.00 C ATOM 256 CZ PHE A 18 -11.751 2.751 -9.288 1.00 0.00 C ATOM 0 H PHE A 18 -13.068 6.157 -7.038 1.00 0.00 H new ATOM 0 HA PHE A 18 -15.662 6.220 -8.329 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.854 4.387 -6.080 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.924 4.072 -7.432 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -13.582 5.576 -9.225 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -13.868 2.129 -6.742 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.728 4.541 -10.455 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.010 1.090 -7.969 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.933 2.296 -9.827 1.00 0.00 H new ATOM 266 N SER A 19 -15.216 7.415 -5.393 1.00 0.00 N ATOM 267 CA SER A 19 -15.847 8.092 -4.274 1.00 0.00 C ATOM 268 C SER A 19 -16.972 8.998 -4.756 1.00 0.00 C ATOM 269 O SER A 19 -16.732 10.079 -5.295 1.00 0.00 O ATOM 270 CB SER A 19 -14.818 8.905 -3.493 1.00 0.00 C ATOM 271 OG SER A 19 -13.994 9.661 -4.363 1.00 0.00 O ATOM 0 H SER A 19 -14.203 7.528 -5.438 1.00 0.00 H new ATOM 0 HA SER A 19 -16.271 7.334 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.329 9.573 -2.800 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.201 8.236 -2.894 1.00 0.00 H new ATOM 0 HG SER A 19 -13.366 9.064 -4.820 1.00 0.00 H new ATOM 277 N GLN A 20 -18.199 8.546 -4.554 1.00 0.00 N ATOM 278 CA GLN A 20 -19.376 9.304 -4.962 1.00 0.00 C ATOM 279 C GLN A 20 -20.350 9.447 -3.800 1.00 0.00 C ATOM 280 O GLN A 20 -20.308 8.668 -2.850 1.00 0.00 O ATOM 281 CB GLN A 20 -20.077 8.614 -6.136 1.00 0.00 C ATOM 282 CG GLN A 20 -19.168 8.351 -7.324 1.00 0.00 C ATOM 283 CD GLN A 20 -19.313 9.394 -8.415 1.00 0.00 C ATOM 284 OE1 GLN A 20 -19.789 9.100 -9.511 1.00 0.00 O ATOM 285 NE2 GLN A 20 -18.902 10.623 -8.119 1.00 0.00 N ATOM 0 H GLN A 20 -18.409 7.653 -4.108 1.00 0.00 H new ATOM 0 HA GLN A 20 -19.048 10.295 -5.274 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -20.494 7.667 -5.793 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -20.914 9.232 -6.461 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -18.132 8.327 -6.985 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -19.391 7.367 -7.736 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -18.513 10.823 -7.197 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.975 11.366 -8.814 1.00 0.00 H new ATOM 294 N PRO A 21 -21.241 10.448 -3.864 1.00 0.00 N ATOM 295 CA PRO A 21 -22.236 10.691 -2.814 1.00 0.00 C ATOM 296 C PRO A 21 -23.005 9.426 -2.446 1.00 0.00 C ATOM 297 O PRO A 21 -24.177 9.276 -2.791 1.00 0.00 O ATOM 298 CB PRO A 21 -23.175 11.715 -3.454 1.00 0.00 C ATOM 299 CG PRO A 21 -22.326 12.436 -4.442 1.00 0.00 C ATOM 300 CD PRO A 21 -21.347 11.421 -4.967 1.00 0.00 C ATOM 0 HA PRO A 21 -21.778 11.030 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -24.021 11.228 -3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -23.584 12.398 -2.709 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.931 12.848 -5.249 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -21.807 13.272 -3.974 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -21.706 10.952 -5.883 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -20.383 11.874 -5.197 1.00 0.00 H new ATOM 308 N GLY A 22 -22.334 8.515 -1.749 1.00 0.00 N ATOM 309 CA GLY A 22 -22.963 7.271 -1.351 1.00 0.00 C ATOM 310 C GLY A 22 -22.001 6.105 -1.389 1.00 0.00 C ATOM 311 O GLY A 22 -22.268 5.051 -0.811 1.00 0.00 O ATOM 0 H GLY A 22 -21.363 8.617 -1.452 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -23.365 7.375 -0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -23.806 7.065 -2.010 1.00 0.00 H new ATOM 315 N ALA A 23 -20.879 6.290 -2.077 1.00 0.00 N ATOM 316 CA ALA A 23 -19.878 5.238 -2.192 1.00 0.00 C ATOM 317 C ALA A 23 -18.483 5.806 -2.336 1.00 0.00 C ATOM 318 O ALA A 23 -18.090 6.311 -3.387 1.00 0.00 O ATOM 319 CB ALA A 23 -20.214 4.325 -3.358 1.00 0.00 C ATOM 0 H ALA A 23 -20.641 7.156 -2.561 1.00 0.00 H new ATOM 0 HA ALA A 23 -19.894 4.655 -1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -19.460 3.542 -3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -21.192 3.872 -3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -20.231 4.905 -4.281 1.00 0.00 H new ATOM 325 N PRO A 24 -17.736 5.733 -1.240 1.00 0.00 N ATOM 326 CA PRO A 24 -16.384 6.226 -1.131 1.00 0.00 C ATOM 327 C PRO A 24 -15.344 5.123 -1.205 1.00 0.00 C ATOM 328 O PRO A 24 -14.671 4.820 -0.222 1.00 0.00 O ATOM 329 CB PRO A 24 -16.428 6.841 0.262 1.00 0.00 C ATOM 330 CG PRO A 24 -17.407 5.998 1.035 1.00 0.00 C ATOM 331 CD PRO A 24 -18.171 5.175 0.035 1.00 0.00 C ATOM 0 HA PRO A 24 -16.098 6.903 -1.936 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -15.443 6.829 0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.749 7.882 0.223 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -16.885 5.355 1.744 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.084 6.627 1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.931 4.115 0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -19.248 5.269 0.172 1.00 0.00 H new ATOM 339 N ILE A 25 -15.228 4.529 -2.380 1.00 0.00 N ATOM 340 CA ILE A 25 -14.289 3.466 -2.625 1.00 0.00 C ATOM 341 C ILE A 25 -12.941 3.692 -1.957 1.00 0.00 C ATOM 342 O ILE A 25 -12.758 4.654 -1.213 1.00 0.00 O ATOM 343 CB ILE A 25 -14.131 3.286 -4.127 1.00 0.00 C ATOM 344 CG1 ILE A 25 -15.453 2.799 -4.667 1.00 0.00 C ATOM 345 CG2 ILE A 25 -13.048 2.271 -4.419 1.00 0.00 C ATOM 346 CD1 ILE A 25 -15.996 1.675 -3.826 1.00 0.00 C ATOM 0 H ILE A 25 -15.791 4.778 -3.193 1.00 0.00 H new ATOM 0 HA ILE A 25 -14.689 2.556 -2.177 1.00 0.00 H new ATOM 0 HB ILE A 25 -13.847 4.228 -4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -16.168 3.622 -4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -15.328 2.461 -5.696 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.944 2.150 -5.497 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.103 2.616 -3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.316 1.314 -3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -16.949 1.342 -4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -15.290 0.845 -3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -16.143 2.024 -2.804 1.00 0.00 H new ATOM 358 N LEU A 26 -12.021 2.748 -2.161 1.00 0.00 N ATOM 359 CA LEU A 26 -10.731 2.799 -1.504 1.00 0.00 C ATOM 360 C LEU A 26 -9.631 2.110 -2.257 1.00 0.00 C ATOM 361 O LEU A 26 -9.704 1.861 -3.459 1.00 0.00 O ATOM 362 CB LEU A 26 -10.892 2.078 -0.194 1.00 0.00 C ATOM 363 CG LEU A 26 -12.339 1.890 0.181 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.605 0.478 0.648 1.00 0.00 C ATOM 365 CD2 LEU A 26 -12.768 2.907 1.220 1.00 0.00 C ATOM 0 H LEU A 26 -12.152 1.945 -2.776 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.446 3.847 -1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.405 1.105 -0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.385 2.639 0.591 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.940 2.057 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.658 0.374 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.360 -0.222 -0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.990 0.262 1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.816 2.749 1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.157 2.792 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.639 3.913 0.820 1.00 0.00 H new ATOM 377 N GLN A 27 -8.613 1.795 -1.484 1.00 0.00 N ATOM 378 CA GLN A 27 -7.442 1.096 -1.988 1.00 0.00 C ATOM 379 C GLN A 27 -6.262 1.238 -1.030 1.00 0.00 C ATOM 380 O GLN A 27 -5.281 1.917 -1.332 1.00 0.00 O ATOM 381 CB GLN A 27 -7.082 1.612 -3.379 1.00 0.00 C ATOM 382 CG GLN A 27 -5.727 1.140 -3.882 1.00 0.00 C ATOM 383 CD GLN A 27 -5.404 1.670 -5.265 1.00 0.00 C ATOM 384 OE1 GLN A 27 -4.307 2.173 -5.508 1.00 0.00 O ATOM 385 NE2 GLN A 27 -6.360 1.561 -6.179 1.00 0.00 N ATOM 0 H GLN A 27 -8.571 2.015 -0.489 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.679 0.035 -2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.851 1.294 -4.083 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.094 2.702 -3.365 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.953 1.459 -3.184 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.710 0.050 -3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.255 1.137 -5.933 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.200 1.901 -7.127 1.00 0.00 H new ATOM 394 N CYS A 28 -6.373 0.591 0.133 1.00 0.00 N ATOM 395 CA CYS A 28 -5.321 0.637 1.147 1.00 0.00 C ATOM 396 C CYS A 28 -3.962 0.908 0.498 1.00 0.00 C ATOM 397 O CYS A 28 -3.382 0.018 -0.126 1.00 0.00 O ATOM 398 CB CYS A 28 -5.255 -0.678 1.935 1.00 0.00 C ATOM 399 SG CYS A 28 -6.777 -1.084 2.855 1.00 0.00 S ATOM 0 H CYS A 28 -7.183 0.029 0.394 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.562 1.447 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.036 -1.491 1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.424 -0.625 2.638 1.00 0.00 H new ATOM 892 N VAL A 61 -3.169 -7.204 1.428 1.00 0.00 N ATOM 893 CA VAL A 61 -4.174 -7.597 0.458 1.00 0.00 C ATOM 894 C VAL A 61 -5.547 -7.389 1.067 1.00 0.00 C ATOM 895 O VAL A 61 -6.344 -8.321 1.162 1.00 0.00 O ATOM 896 CB VAL A 61 -4.024 -9.069 0.027 1.00 0.00 C ATOM 897 CG1 VAL A 61 -4.490 -9.250 -1.410 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.584 -9.535 0.191 1.00 0.00 C ATOM 0 HA VAL A 61 -4.044 -6.981 -0.432 1.00 0.00 H new ATOM 0 HB VAL A 61 -4.652 -9.683 0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -4.378 -10.295 -1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -5.538 -8.961 -1.492 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.889 -8.624 -2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.501 -10.577 -0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.930 -8.919 -0.427 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.289 -9.443 1.236 1.00 0.00 H new ATOM 908 N ALA A 62 -5.804 -6.157 1.503 1.00 0.00 N ATOM 909 CA ALA A 62 -7.068 -5.818 2.135 1.00 0.00 C ATOM 910 C ALA A 62 -7.618 -7.004 2.926 1.00 0.00 C ATOM 911 O ALA A 62 -8.142 -7.960 2.357 1.00 0.00 O ATOM 912 CB ALA A 62 -8.062 -5.342 1.096 1.00 0.00 C ATOM 0 H ALA A 62 -5.149 -5.379 1.428 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.897 -5.005 2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.005 -5.091 1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.667 -4.459 0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.230 -6.132 0.364 1.00 0.00 H new ATOM 918 N LYS A 63 -7.503 -6.919 4.248 1.00 0.00 N ATOM 919 CA LYS A 63 -7.989 -7.965 5.136 1.00 0.00 C ATOM 920 C LYS A 63 -9.409 -8.325 4.759 1.00 0.00 C ATOM 921 O LYS A 63 -9.841 -9.471 4.883 1.00 0.00 O ATOM 922 CB LYS A 63 -7.941 -7.477 6.582 1.00 0.00 C ATOM 923 CG LYS A 63 -8.607 -8.416 7.574 1.00 0.00 C ATOM 924 CD LYS A 63 -8.271 -9.872 7.289 1.00 0.00 C ATOM 925 CE LYS A 63 -7.626 -10.540 8.493 1.00 0.00 C ATOM 926 NZ LYS A 63 -6.835 -11.742 8.106 1.00 0.00 N ATOM 0 H LYS A 63 -7.073 -6.129 4.729 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.357 -8.847 5.039 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.900 -7.337 6.873 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.423 -6.501 6.641 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -8.289 -8.161 8.585 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -9.688 -8.278 7.535 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -9.179 -10.410 7.016 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.597 -9.931 6.434 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.976 -9.826 8.999 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -8.399 -10.828 9.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.412 -12.168 8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.459 -12.435 7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.081 -11.464 7.446 1.00 0.00 H new ATOM 940 N SER A 64 -10.119 -7.319 4.282 1.00 0.00 N ATOM 941 CA SER A 64 -11.496 -7.481 3.852 1.00 0.00 C ATOM 942 C SER A 64 -11.825 -6.439 2.800 1.00 0.00 C ATOM 943 O SER A 64 -11.924 -5.251 3.098 1.00 0.00 O ATOM 944 CB SER A 64 -12.453 -7.353 5.031 1.00 0.00 C ATOM 945 OG SER A 64 -12.352 -8.471 5.895 1.00 0.00 O ATOM 0 H SER A 64 -9.759 -6.370 4.182 1.00 0.00 H new ATOM 0 HA SER A 64 -11.613 -8.478 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.232 -6.441 5.585 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.476 -7.264 4.665 1.00 0.00 H new ATOM 0 HG SER A 64 -11.609 -9.041 5.607 1.00 0.00 H new ATOM 951 N TYR A 65 -11.972 -6.890 1.569 1.00 0.00 N ATOM 952 CA TYR A 65 -12.268 -5.999 0.456 1.00 0.00 C ATOM 953 C TYR A 65 -13.749 -5.967 0.145 1.00 0.00 C ATOM 954 O TYR A 65 -14.482 -6.911 0.440 1.00 0.00 O ATOM 955 CB TYR A 65 -11.518 -6.452 -0.798 1.00 0.00 C ATOM 956 CG TYR A 65 -11.557 -7.947 -1.021 1.00 0.00 C ATOM 957 CD1 TYR A 65 -12.768 -8.614 -1.164 1.00 0.00 C ATOM 958 CD2 TYR A 65 -10.386 -8.691 -1.094 1.00 0.00 C ATOM 959 CE1 TYR A 65 -12.811 -9.979 -1.371 1.00 0.00 C ATOM 960 CE2 TYR A 65 -10.421 -10.057 -1.302 1.00 0.00 C ATOM 961 CZ TYR A 65 -11.635 -10.696 -1.440 1.00 0.00 C ATOM 962 OH TYR A 65 -11.674 -12.055 -1.646 1.00 0.00 O ATOM 0 H TYR A 65 -11.891 -7.873 1.310 1.00 0.00 H new ATOM 0 HA TYR A 65 -11.947 -5.000 0.750 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -11.946 -5.952 -1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -10.479 -6.131 -0.725 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -13.691 -8.056 -1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -9.433 -8.194 -0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -13.761 -10.482 -1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -9.502 -10.621 -1.356 1.00 0.00 H new ATOM 0 HH TYR A 65 -10.760 -12.409 -1.670 1.00 0.00 H new ATOM 972 N ASN A 66 -14.174 -4.895 -0.506 1.00 0.00 N ATOM 973 CA ASN A 66 -15.562 -4.767 -0.919 1.00 0.00 C ATOM 974 C ASN A 66 -15.568 -4.375 -2.372 1.00 0.00 C ATOM 975 O ASN A 66 -16.471 -3.710 -2.878 1.00 0.00 O ATOM 976 CB ASN A 66 -16.310 -3.750 -0.070 1.00 0.00 C ATOM 977 CG ASN A 66 -17.448 -4.370 0.716 1.00 0.00 C ATOM 978 OD1 ASN A 66 -17.227 -5.138 1.653 1.00 0.00 O ATOM 979 ND2 ASN A 66 -18.676 -4.036 0.337 1.00 0.00 N ATOM 0 H ASN A 66 -13.581 -4.105 -0.759 1.00 0.00 H new ATOM 0 HA ASN A 66 -16.080 -5.716 -0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -15.613 -3.276 0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -16.704 -2.964 -0.714 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -19.483 -4.420 0.828 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -18.812 -3.396 -0.445 1.00 0.00 H new ATOM 986 N ARG A 67 -14.505 -4.816 -3.004 1.00 0.00 N ATOM 987 CA ARG A 67 -14.237 -4.580 -4.410 1.00 0.00 C ATOM 988 C ARG A 67 -15.417 -3.949 -5.125 1.00 0.00 C ATOM 989 O ARG A 67 -16.543 -4.443 -5.069 1.00 0.00 O ATOM 990 CB ARG A 67 -13.843 -5.888 -5.085 1.00 0.00 C ATOM 991 CG ARG A 67 -12.657 -5.755 -6.021 1.00 0.00 C ATOM 992 CD ARG A 67 -13.078 -5.905 -7.475 1.00 0.00 C ATOM 993 NE ARG A 67 -13.959 -7.052 -7.670 1.00 0.00 N ATOM 994 CZ ARG A 67 -13.525 -8.302 -7.777 1.00 0.00 C ATOM 995 NH1 ARG A 67 -12.225 -8.558 -7.742 1.00 0.00 N ATOM 996 NH2 ARG A 67 -14.388 -9.297 -7.923 1.00 0.00 N ATOM 0 H ARG A 67 -13.780 -5.365 -2.543 1.00 0.00 H new ATOM 0 HA ARG A 67 -13.412 -3.871 -4.474 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -13.609 -6.627 -4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -14.697 -6.269 -5.645 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.184 -4.784 -5.876 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -11.912 -6.512 -5.776 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -13.586 -4.997 -7.802 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -12.192 -6.017 -8.100 1.00 0.00 H new ATOM 0 HE ARG A 67 -14.963 -6.884 -7.727 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.558 -7.794 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.892 -9.519 -7.824 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -15.389 -9.104 -7.953 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -14.051 -10.256 -8.005 1.00 0.00 H new ATOM 1010 N VAL A 68 -15.130 -2.856 -5.806 1.00 0.00 N ATOM 1011 CA VAL A 68 -16.133 -2.126 -6.561 1.00 0.00 C ATOM 1012 C VAL A 68 -15.613 -1.832 -7.955 1.00 0.00 C ATOM 1013 O VAL A 68 -15.755 -0.726 -8.466 1.00 0.00 O ATOM 1014 CB VAL A 68 -16.512 -0.800 -5.868 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -16.771 -1.009 -4.380 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -15.423 0.246 -6.075 1.00 0.00 C ATOM 0 H VAL A 68 -14.196 -2.449 -5.852 1.00 0.00 H new ATOM 0 HA VAL A 68 -17.025 -2.749 -6.617 1.00 0.00 H new ATOM 0 HB VAL A 68 -17.434 -0.439 -6.324 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -17.036 -0.057 -3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -17.590 -1.716 -4.249 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -15.872 -1.404 -3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -15.710 1.173 -5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -14.486 -0.116 -5.653 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -15.294 0.430 -7.141 1.00 0.00 H new ATOM 1026 N THR A 69 -14.991 -2.837 -8.549 1.00 0.00 N ATOM 1027 CA THR A 69 -14.410 -2.716 -9.879 1.00 0.00 C ATOM 1028 C THR A 69 -15.079 -1.617 -10.690 1.00 0.00 C ATOM 1029 O THR A 69 -16.271 -1.679 -10.990 1.00 0.00 O ATOM 1030 CB THR A 69 -14.496 -4.035 -10.639 1.00 0.00 C ATOM 1031 OG1 THR A 69 -13.781 -5.054 -9.961 1.00 0.00 O ATOM 1032 CG2 THR A 69 -13.940 -3.931 -12.042 1.00 0.00 C ATOM 0 H THR A 69 -14.874 -3.758 -8.126 1.00 0.00 H new ATOM 0 HA THR A 69 -13.362 -2.452 -9.740 1.00 0.00 H new ATOM 0 HB THR A 69 -15.556 -4.281 -10.695 1.00 0.00 H new ATOM 0 HG1 THR A 69 -13.741 -5.856 -10.523 1.00 0.00 H new ATOM 0 HG21 THR A 69 -14.025 -4.897 -12.540 1.00 0.00 H new ATOM 0 HG22 THR A 69 -14.502 -3.184 -12.602 1.00 0.00 H new ATOM 0 HG23 THR A 69 -12.891 -3.637 -11.997 1.00 0.00 H new ATOM 1040 N VAL A 70 -14.287 -0.622 -11.052 1.00 0.00 N ATOM 1041 CA VAL A 70 -14.772 0.498 -11.845 1.00 0.00 C ATOM 1042 C VAL A 70 -13.823 0.803 -12.984 1.00 0.00 C ATOM 1043 O VAL A 70 -12.861 0.075 -13.229 1.00 0.00 O ATOM 1044 CB VAL A 70 -14.942 1.779 -11.009 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -16.165 2.561 -11.465 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -15.048 1.452 -9.534 1.00 0.00 C ATOM 0 H VAL A 70 -13.298 -0.566 -10.808 1.00 0.00 H new ATOM 0 HA VAL A 70 -15.746 0.195 -12.230 1.00 0.00 H new ATOM 0 HB VAL A 70 -14.058 2.398 -11.161 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -16.266 3.463 -10.861 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -16.050 2.838 -12.513 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -17.056 1.944 -11.348 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -15.167 2.374 -8.965 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -15.910 0.807 -9.365 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -14.143 0.940 -9.209 1.00 0.00 H new ATOM 1056 N MET A 71 -14.102 1.896 -13.666 1.00 0.00 N ATOM 1057 CA MET A 71 -13.288 2.333 -14.778 1.00 0.00 C ATOM 1058 C MET A 71 -13.146 1.237 -15.821 1.00 0.00 C ATOM 1059 O MET A 71 -14.126 0.601 -16.210 1.00 0.00 O ATOM 1060 CB MET A 71 -11.916 2.764 -14.279 1.00 0.00 C ATOM 1061 CG MET A 71 -11.944 4.096 -13.578 1.00 0.00 C ATOM 1062 SD MET A 71 -10.317 4.866 -13.481 1.00 0.00 S ATOM 1063 CE MET A 71 -10.300 5.819 -14.999 1.00 0.00 C ATOM 0 H MET A 71 -14.897 2.503 -13.464 1.00 0.00 H new ATOM 0 HA MET A 71 -13.783 3.182 -15.249 1.00 0.00 H new ATOM 0 HB2 MET A 71 -11.528 2.007 -13.597 1.00 0.00 H new ATOM 0 HB3 MET A 71 -11.227 2.816 -15.122 1.00 0.00 H new ATOM 0 HG2 MET A 71 -12.627 4.764 -14.103 1.00 0.00 H new ATOM 0 HG3 MET A 71 -12.339 3.964 -12.571 1.00 0.00 H new ATOM 0 HE1 MET A 71 -9.790 6.767 -14.828 1.00 0.00 H new ATOM 0 HE2 MET A 71 -9.776 5.259 -15.774 1.00 0.00 H new ATOM 0 HE3 MET A 71 -11.324 6.011 -15.319 1.00 0.00 H new ATOM 1073 N GLY A 72 -11.919 1.024 -16.273 1.00 0.00 N ATOM 1074 CA GLY A 72 -11.664 0.012 -17.265 1.00 0.00 C ATOM 1075 C GLY A 72 -11.425 -1.355 -16.653 1.00 0.00 C ATOM 1076 O GLY A 72 -10.715 -2.184 -17.224 1.00 0.00 O ATOM 0 H GLY A 72 -11.094 1.539 -15.966 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -12.511 -0.043 -17.949 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -10.794 0.299 -17.856 1.00 0.00 H new ATOM 1080 N GLY A 73 -12.020 -1.592 -15.486 1.00 0.00 N ATOM 1081 CA GLY A 73 -11.859 -2.865 -14.814 1.00 0.00 C ATOM 1082 C GLY A 73 -10.987 -2.763 -13.577 1.00 0.00 C ATOM 1083 O GLY A 73 -10.312 -3.723 -13.205 1.00 0.00 O ATOM 0 H GLY A 73 -12.612 -0.922 -14.995 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -12.839 -3.250 -14.533 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -11.420 -3.584 -15.506 1.00 0.00 H new ATOM 1087 N PHE A 74 -11.006 -1.599 -12.934 1.00 0.00 N ATOM 1088 CA PHE A 74 -10.216 -1.381 -11.726 1.00 0.00 C ATOM 1089 C PHE A 74 -10.687 -2.300 -10.608 1.00 0.00 C ATOM 1090 O PHE A 74 -11.688 -3.002 -10.753 1.00 0.00 O ATOM 1091 CB PHE A 74 -10.328 0.074 -11.272 1.00 0.00 C ATOM 1092 CG PHE A 74 -9.493 1.027 -12.077 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -9.571 1.038 -13.460 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -8.637 1.918 -11.450 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -8.812 1.920 -14.203 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -7.874 2.802 -12.188 1.00 0.00 C ATOM 1097 CZ PHE A 74 -7.961 2.804 -13.567 1.00 0.00 C ATOM 0 H PHE A 74 -11.559 -0.794 -13.228 1.00 0.00 H new ATOM 0 HA PHE A 74 -9.174 -1.605 -11.956 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -11.372 0.383 -11.329 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -10.032 0.142 -10.225 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -10.233 0.349 -13.963 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.566 1.921 -10.372 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -8.883 1.919 -15.281 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -7.210 3.491 -11.687 1.00 0.00 H new ATOM 0 HZ PHE A 74 -7.366 3.494 -14.146 1.00 0.00 H new ATOM 1107 N LYS A 75 -9.966 -2.296 -9.490 1.00 0.00 N ATOM 1108 CA LYS A 75 -10.328 -3.136 -8.354 1.00 0.00 C ATOM 1109 C LYS A 75 -9.798 -2.559 -7.043 1.00 0.00 C ATOM 1110 O LYS A 75 -8.649 -2.797 -6.669 1.00 0.00 O ATOM 1111 CB LYS A 75 -9.791 -4.562 -8.530 1.00 0.00 C ATOM 1112 CG LYS A 75 -9.666 -5.016 -9.977 1.00 0.00 C ATOM 1113 CD LYS A 75 -10.771 -5.991 -10.354 1.00 0.00 C ATOM 1114 CE LYS A 75 -10.355 -6.883 -11.513 1.00 0.00 C ATOM 1115 NZ LYS A 75 -9.946 -6.092 -12.707 1.00 0.00 N ATOM 0 H LYS A 75 -9.133 -1.724 -9.347 1.00 0.00 H new ATOM 0 HA LYS A 75 -11.417 -3.164 -8.313 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -8.812 -4.629 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -10.449 -5.252 -8.002 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -9.705 -4.149 -10.636 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -8.695 -5.488 -10.128 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -11.024 -6.608 -9.491 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -11.670 -5.437 -10.624 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -9.529 -7.521 -11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -11.183 -7.540 -11.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -10.350 -6.522 -13.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -10.294 -5.116 -12.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -8.909 -6.084 -12.780 1.00 0.00 H new ATOM 1129 N VAL A 76 -10.650 -1.822 -6.337 1.00 0.00 N ATOM 1130 CA VAL A 76 -10.280 -1.237 -5.052 1.00 0.00 C ATOM 1131 C VAL A 76 -10.607 -2.190 -3.955 1.00 0.00 C ATOM 1132 O VAL A 76 -10.611 -1.826 -2.780 1.00 0.00 O ATOM 1133 CB VAL A 76 -11.064 0.065 -4.778 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -10.631 1.147 -5.757 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -12.548 -0.247 -4.937 1.00 0.00 C ATOM 0 H VAL A 76 -11.604 -1.615 -6.634 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.212 -1.022 -5.089 1.00 0.00 H new ATOM 0 HB VAL A 76 -10.867 0.432 -3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -11.188 2.062 -5.558 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.564 1.339 -5.639 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.830 0.816 -6.776 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -13.131 0.654 -4.750 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -12.739 -0.599 -5.951 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -12.836 -1.020 -4.224 1.00 0.00 H new ATOM 1145 N GLU A 77 -10.924 -3.400 -4.359 1.00 0.00 N ATOM 1146 CA GLU A 77 -11.325 -4.422 -3.405 1.00 0.00 C ATOM 1147 C GLU A 77 -11.920 -3.676 -2.235 1.00 0.00 C ATOM 1148 O GLU A 77 -11.648 -3.965 -1.072 1.00 0.00 O ATOM 1149 CB GLU A 77 -10.120 -5.261 -2.971 1.00 0.00 C ATOM 1150 CG GLU A 77 -8.832 -4.896 -3.690 1.00 0.00 C ATOM 1151 CD GLU A 77 -8.766 -5.460 -5.097 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -9.474 -6.451 -5.373 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -8.005 -4.911 -5.922 1.00 0.00 O ATOM 0 H GLU A 77 -10.914 -3.704 -5.333 1.00 0.00 H new ATOM 0 HA GLU A 77 -12.043 -5.119 -3.837 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.973 -5.142 -1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -10.339 -6.314 -3.148 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.740 -3.811 -3.733 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -7.983 -5.265 -3.115 1.00 0.00 H new ATOM 1160 N ASN A 78 -12.670 -2.633 -2.604 1.00 0.00 N ATOM 1161 CA ASN A 78 -13.249 -1.702 -1.662 1.00 0.00 C ATOM 1162 C ASN A 78 -12.809 -2.085 -0.272 1.00 0.00 C ATOM 1163 O ASN A 78 -13.582 -2.576 0.552 1.00 0.00 O ATOM 1164 CB ASN A 78 -14.757 -1.596 -1.766 1.00 0.00 C ATOM 1165 CG ASN A 78 -15.213 -0.359 -1.037 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -14.744 0.744 -1.315 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -16.121 -0.533 -0.105 1.00 0.00 N ATOM 0 H ASN A 78 -12.888 -2.419 -3.577 1.00 0.00 H new ATOM 0 HA ASN A 78 -12.884 -0.704 -1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -15.060 -1.550 -2.812 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -15.227 -2.481 -1.337 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -16.468 0.267 0.425 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -16.480 -1.468 0.089 1.00 0.00 H new ATOM 1172 N HIS A 79 -11.521 -1.899 -0.066 1.00 0.00 N ATOM 1173 CA HIS A 79 -10.865 -2.256 1.169 1.00 0.00 C ATOM 1174 C HIS A 79 -11.649 -1.891 2.402 1.00 0.00 C ATOM 1175 O HIS A 79 -11.900 -0.734 2.702 1.00 0.00 O ATOM 1176 CB HIS A 79 -9.462 -1.668 1.207 1.00 0.00 C ATOM 1177 CG HIS A 79 -8.627 -2.261 0.131 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -7.291 -2.016 -0.066 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -9.001 -3.123 -0.833 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -6.901 -2.722 -1.133 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -7.905 -3.417 -1.638 1.00 0.00 N ATOM 0 H HIS A 79 -10.896 -1.491 -0.761 1.00 0.00 H new ATOM 0 HA HIS A 79 -10.799 -3.344 1.184 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.510 -0.586 1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -9.006 -1.859 2.178 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -6.701 -1.405 0.500 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -9.996 -3.523 -0.961 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -5.897 -2.724 -1.530 1.00 0.00 H new ATOM 1189 N THR A 80 -11.998 -2.920 3.128 1.00 0.00 N ATOM 1190 CA THR A 80 -12.718 -2.766 4.373 1.00 0.00 C ATOM 1191 C THR A 80 -11.746 -2.976 5.518 1.00 0.00 C ATOM 1192 O THR A 80 -12.000 -2.588 6.658 1.00 0.00 O ATOM 1193 CB THR A 80 -13.878 -3.749 4.438 1.00 0.00 C ATOM 1194 OG1 THR A 80 -13.483 -4.968 5.040 1.00 0.00 O ATOM 1195 CG2 THR A 80 -14.427 -4.062 3.072 1.00 0.00 C ATOM 0 H THR A 80 -11.794 -3.887 2.878 1.00 0.00 H new ATOM 0 HA THR A 80 -13.141 -1.764 4.444 1.00 0.00 H new ATOM 0 HB THR A 80 -14.650 -3.266 5.037 1.00 0.00 H new ATOM 0 HG1 THR A 80 -14.276 -5.447 5.360 1.00 0.00 H new ATOM 0 HG21 THR A 80 -15.253 -4.767 3.165 1.00 0.00 H new ATOM 0 HG22 THR A 80 -14.784 -3.144 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 80 -13.642 -4.502 2.456 1.00 0.00 H new ATOM 1203 N ALA A 81 -10.610 -3.583 5.179 1.00 0.00 N ATOM 1204 CA ALA A 81 -9.553 -3.841 6.141 1.00 0.00 C ATOM 1205 C ALA A 81 -8.276 -4.241 5.411 1.00 0.00 C ATOM 1206 O ALA A 81 -8.329 -4.991 4.441 1.00 0.00 O ATOM 1207 CB ALA A 81 -9.982 -4.926 7.119 1.00 0.00 C ATOM 0 H ALA A 81 -10.402 -3.906 4.234 1.00 0.00 H new ATOM 0 HA ALA A 81 -9.357 -2.932 6.710 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -9.180 -5.109 7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -10.876 -4.603 7.652 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -10.197 -5.844 6.572 1.00 0.00 H new ATOM 1213 N CYS A 82 -7.133 -3.736 5.867 1.00 0.00 N ATOM 1214 CA CYS A 82 -5.856 -4.061 5.236 1.00 0.00 C ATOM 1215 C CYS A 82 -4.968 -4.837 6.201 1.00 0.00 C ATOM 1216 O CYS A 82 -5.006 -4.606 7.410 1.00 0.00 O ATOM 1217 CB CYS A 82 -5.135 -2.792 4.767 1.00 0.00 C ATOM 1218 SG CYS A 82 -6.164 -1.287 4.781 1.00 0.00 S ATOM 0 H CYS A 82 -7.064 -3.105 6.665 1.00 0.00 H new ATOM 0 HA CYS A 82 -6.062 -4.682 4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -4.265 -2.628 5.403 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -4.764 -2.953 3.755 1.00 0.00 H new ATOM 1223 N HIS A 83 -4.173 -5.762 5.668 1.00 0.00 N ATOM 1224 CA HIS A 83 -3.289 -6.567 6.504 1.00 0.00 C ATOM 1225 C HIS A 83 -1.962 -6.859 5.812 1.00 0.00 C ATOM 1226 O HIS A 83 -1.904 -7.628 4.852 1.00 0.00 O ATOM 1227 CB HIS A 83 -3.963 -7.885 6.883 1.00 0.00 C ATOM 1228 CG HIS A 83 -4.182 -8.801 5.719 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -4.675 -8.559 4.481 1.00 0.00 N flip ATOM 1230 CD2 HIS A 83 -3.882 -10.148 5.751 1.00 0.00 C flip ATOM 1231 CE1 HIS A 83 -4.663 -9.749 3.795 1.00 0.00 C flip ATOM 1232 NE2 HIS A 83 -4.180 -10.692 4.584 1.00 0.00 N flip ATOM 0 H HIS A 83 -4.123 -5.971 4.671 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.085 -5.987 7.404 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.351 -8.396 7.627 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.923 -7.671 7.352 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.468 -10.675 6.598 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.994 -9.891 2.777 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -4.058 -11.674 4.335 1.00 0.00 H new