USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 500 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 12 SER OG : rot 19:sc= 0.582 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -51:sc= 1.14 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 75:sc= 0.398 USER MOD Single : A 38 TYR OH : rot -15:sc= -0.319 USER MOD Single : A 39 GLN : amide:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 44 MET CE :methyl -179:sc= -2.35 (180deg=-2.36) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 30:sc= 0 USER MOD Single : A 69 MET CE :methyl -130:sc=-0.000663 (180deg=-0.08) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.966 18.539 -1.016 1.00 0.00 N ATOM 119 CA SER A 12 -10.191 17.690 -0.127 1.00 0.00 C ATOM 120 C SER A 12 -11.090 16.612 0.483 1.00 0.00 C ATOM 121 O SER A 12 -10.649 15.487 0.711 1.00 0.00 O ATOM 122 CB SER A 12 -9.524 18.512 0.977 1.00 0.00 C ATOM 123 OG SER A 12 -9.418 19.890 0.627 1.00 0.00 O ATOM 0 HA SER A 12 -9.405 17.211 -0.711 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.098 18.415 1.898 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.530 18.111 1.177 1.00 0.00 H new ATOM 0 HG SER A 12 -10.050 20.094 -0.094 1.00 0.00 H new ATOM 129 N THR A 13 -12.334 16.995 0.729 1.00 0.00 N ATOM 130 CA THR A 13 -13.299 16.075 1.308 1.00 0.00 C ATOM 131 C THR A 13 -13.175 14.695 0.660 1.00 0.00 C ATOM 132 O THR A 13 -12.926 13.704 1.345 1.00 0.00 O ATOM 133 CB THR A 13 -14.690 16.694 1.159 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.714 17.734 2.132 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.804 15.743 1.602 1.00 0.00 C ATOM 0 H THR A 13 -12.696 17.929 0.538 1.00 0.00 H new ATOM 0 HA THR A 13 -13.109 15.919 2.370 1.00 0.00 H new ATOM 0 HB THR A 13 -14.850 16.981 0.120 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.581 18.190 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.770 16.231 1.476 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.773 14.838 0.995 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.664 15.482 2.651 1.00 0.00 H new ATOM 143 N ALA A 14 -13.354 14.674 -0.652 1.00 0.00 N ATOM 144 CA ALA A 14 -13.266 13.431 -1.400 1.00 0.00 C ATOM 145 C ALA A 14 -12.110 12.592 -0.852 1.00 0.00 C ATOM 146 O ALA A 14 -12.230 11.375 -0.718 1.00 0.00 O ATOM 147 CB ALA A 14 -13.106 13.742 -2.890 1.00 0.00 C ATOM 0 H ALA A 14 -13.560 15.498 -1.217 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.180 12.848 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.040 12.810 -3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.967 14.314 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.197 14.324 -3.045 1.00 0.00 H new ATOM 153 N ALA A 15 -11.016 13.276 -0.549 1.00 0.00 N ATOM 154 CA ALA A 15 -9.840 12.609 -0.018 1.00 0.00 C ATOM 155 C ALA A 15 -10.143 12.091 1.389 1.00 0.00 C ATOM 156 O ALA A 15 -9.879 10.930 1.697 1.00 0.00 O ATOM 157 CB ALA A 15 -8.652 13.574 -0.041 1.00 0.00 C ATOM 0 H ALA A 15 -10.920 14.285 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.575 11.750 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.769 13.074 0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.459 13.889 -1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.881 14.447 0.570 1.00 0.00 H new ATOM 163 N VAL A 16 -10.695 12.977 2.205 1.00 0.00 N ATOM 164 CA VAL A 16 -11.038 12.624 3.572 1.00 0.00 C ATOM 165 C VAL A 16 -11.911 11.367 3.566 1.00 0.00 C ATOM 166 O VAL A 16 -11.745 10.488 4.410 1.00 0.00 O ATOM 167 CB VAL A 16 -11.706 13.812 4.267 1.00 0.00 C ATOM 168 CG1 VAL A 16 -11.937 13.519 5.751 1.00 0.00 C ATOM 169 CG2 VAL A 16 -10.885 15.089 4.081 1.00 0.00 C ATOM 0 H VAL A 16 -10.913 13.939 1.945 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.139 12.393 4.144 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.679 13.969 3.801 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.413 14.379 6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.582 12.646 5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.981 13.323 6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.382 15.918 4.585 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.892 14.948 4.508 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.795 15.312 3.018 1.00 0.00 H new ATOM 179 N ALA A 17 -12.820 11.321 2.603 1.00 0.00 N ATOM 180 CA ALA A 17 -13.719 10.187 2.476 1.00 0.00 C ATOM 181 C ALA A 17 -12.937 8.978 1.956 1.00 0.00 C ATOM 182 O ALA A 17 -12.860 7.949 2.625 1.00 0.00 O ATOM 183 CB ALA A 17 -14.889 10.561 1.564 1.00 0.00 C ATOM 0 H ALA A 17 -12.953 12.051 1.903 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.136 9.918 3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.563 9.710 1.469 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.429 11.405 1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.510 10.835 0.579 1.00 0.00 H new ATOM 189 N VAL A 18 -12.377 9.144 0.767 1.00 0.00 N ATOM 190 CA VAL A 18 -11.604 8.080 0.149 1.00 0.00 C ATOM 191 C VAL A 18 -10.584 7.545 1.156 1.00 0.00 C ATOM 192 O VAL A 18 -10.297 6.349 1.180 1.00 0.00 O ATOM 193 CB VAL A 18 -10.960 8.584 -1.144 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.521 9.042 -0.897 1.00 0.00 C ATOM 195 CG2 VAL A 18 -11.015 7.514 -2.237 1.00 0.00 C ATOM 0 H VAL A 18 -12.443 9.999 0.215 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.252 7.249 -0.129 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.531 9.446 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.086 9.395 -1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.517 9.851 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.933 8.206 -0.517 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.551 7.898 -3.145 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.480 6.625 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.054 7.256 -2.442 1.00 0.00 H new ATOM 205 N LEU A 19 -10.064 8.458 1.964 1.00 0.00 N ATOM 206 CA LEU A 19 -9.081 8.094 2.971 1.00 0.00 C ATOM 207 C LEU A 19 -9.767 7.294 4.080 1.00 0.00 C ATOM 208 O LEU A 19 -9.220 6.306 4.567 1.00 0.00 O ATOM 209 CB LEU A 19 -8.344 9.336 3.475 1.00 0.00 C ATOM 210 CG LEU A 19 -7.300 9.927 2.525 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.640 11.164 3.138 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.271 8.872 2.116 1.00 0.00 C ATOM 0 H LEU A 19 -10.305 9.449 1.942 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.314 7.451 2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.082 10.107 3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.851 9.086 4.415 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.808 10.250 1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.902 11.565 2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.399 11.920 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.148 10.889 4.071 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.541 9.318 1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.762 8.497 3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.776 8.048 1.611 1.00 0.00 H new ATOM 224 N LYS A 20 -10.956 7.750 4.447 1.00 0.00 N ATOM 225 CA LYS A 20 -11.722 7.089 5.489 1.00 0.00 C ATOM 226 C LYS A 20 -12.032 5.655 5.057 1.00 0.00 C ATOM 227 O LYS A 20 -11.818 4.713 5.818 1.00 0.00 O ATOM 228 CB LYS A 20 -12.966 7.908 5.841 1.00 0.00 C ATOM 229 CG LYS A 20 -13.171 7.969 7.356 1.00 0.00 C ATOM 230 CD LYS A 20 -12.867 9.368 7.895 1.00 0.00 C ATOM 231 CE LYS A 20 -12.192 9.293 9.266 1.00 0.00 C ATOM 232 NZ LYS A 20 -10.824 9.855 9.201 1.00 0.00 N ATOM 0 H LYS A 20 -11.407 8.570 4.041 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.139 7.026 6.408 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.866 8.918 5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.843 7.465 5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.198 7.697 7.599 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.525 7.239 7.844 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.220 9.898 7.196 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.791 9.941 7.972 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.783 9.842 9.999 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.150 8.257 9.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.380 9.797 10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.259 9.314 8.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.871 10.850 8.902 1.00 0.00 H new ATOM 246 N ARG A 21 -12.532 5.534 3.836 1.00 0.00 N ATOM 247 CA ARG A 21 -12.874 4.230 3.293 1.00 0.00 C ATOM 248 C ARG A 21 -11.640 3.327 3.264 1.00 0.00 C ATOM 249 O ARG A 21 -11.664 2.220 3.801 1.00 0.00 O ATOM 250 CB ARG A 21 -13.440 4.355 1.876 1.00 0.00 C ATOM 251 CG ARG A 21 -14.955 4.563 1.907 1.00 0.00 C ATOM 252 CD ARG A 21 -15.676 3.280 2.326 1.00 0.00 C ATOM 253 NE ARG A 21 -17.096 3.573 2.628 1.00 0.00 N ATOM 254 CZ ARG A 21 -18.066 2.649 2.646 1.00 0.00 C ATOM 255 NH1 ARG A 21 -17.776 1.368 2.380 1.00 0.00 N ATOM 256 NH2 ARG A 21 -19.326 3.006 2.930 1.00 0.00 N ATOM 0 H ARG A 21 -12.709 6.317 3.207 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.634 3.791 3.939 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.965 5.191 1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.204 3.456 1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.201 5.366 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.303 4.875 0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.610 2.539 1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.191 2.850 3.202 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.351 4.539 2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.817 1.097 2.164 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.514 0.664 2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.546 3.981 3.132 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -20.065 2.303 2.944 1.00 0.00 H new ATOM 270 N ALA A 22 -10.591 3.832 2.632 1.00 0.00 N ATOM 271 CA ALA A 22 -9.349 3.084 2.527 1.00 0.00 C ATOM 272 C ALA A 22 -9.050 2.410 3.867 1.00 0.00 C ATOM 273 O ALA A 22 -8.971 1.185 3.946 1.00 0.00 O ATOM 274 CB ALA A 22 -8.225 4.022 2.081 1.00 0.00 C ATOM 0 H ALA A 22 -10.575 4.750 2.187 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.435 2.299 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.293 3.462 2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.473 4.452 1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.107 4.822 2.812 1.00 0.00 H new ATOM 280 N VAL A 23 -8.890 3.239 4.888 1.00 0.00 N ATOM 281 CA VAL A 23 -8.601 2.738 6.221 1.00 0.00 C ATOM 282 C VAL A 23 -9.424 1.475 6.476 1.00 0.00 C ATOM 283 O VAL A 23 -8.871 0.421 6.789 1.00 0.00 O ATOM 284 CB VAL A 23 -8.851 3.835 7.258 1.00 0.00 C ATOM 285 CG1 VAL A 23 -9.143 3.232 8.633 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.672 4.807 7.324 1.00 0.00 C ATOM 0 H VAL A 23 -8.955 4.255 4.819 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.550 2.463 6.306 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.731 4.398 6.945 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.317 4.033 9.352 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.029 2.600 8.572 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.291 2.633 8.956 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.876 5.576 8.069 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.768 4.264 7.601 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.530 5.274 6.349 1.00 0.00 H new ATOM 296 N GLU A 24 -10.733 1.621 6.333 1.00 0.00 N ATOM 297 CA GLU A 24 -11.639 0.504 6.544 1.00 0.00 C ATOM 298 C GLU A 24 -11.165 -0.719 5.757 1.00 0.00 C ATOM 299 O GLU A 24 -10.886 -1.766 6.339 1.00 0.00 O ATOM 300 CB GLU A 24 -13.072 0.881 6.162 1.00 0.00 C ATOM 301 CG GLU A 24 -13.577 2.048 7.013 1.00 0.00 C ATOM 302 CD GLU A 24 -13.601 1.676 8.496 1.00 0.00 C ATOM 303 OE1 GLU A 24 -14.208 0.629 8.809 1.00 0.00 O ATOM 304 OE2 GLU A 24 -13.012 2.447 9.284 1.00 0.00 O ATOM 0 H GLU A 24 -11.188 2.496 6.073 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.635 0.253 7.605 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.112 1.152 5.107 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.726 0.019 6.295 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -12.936 2.916 6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.578 2.332 6.690 1.00 0.00 H new ATOM 311 N LEU A 25 -11.089 -0.546 4.446 1.00 0.00 N ATOM 312 CA LEU A 25 -10.654 -1.623 3.573 1.00 0.00 C ATOM 313 C LEU A 25 -9.371 -2.241 4.133 1.00 0.00 C ATOM 314 O LEU A 25 -9.231 -3.463 4.168 1.00 0.00 O ATOM 315 CB LEU A 25 -10.519 -1.125 2.133 1.00 0.00 C ATOM 316 CG LEU A 25 -11.828 -0.822 1.402 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.590 0.116 0.217 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.531 -2.114 0.978 1.00 0.00 C ATOM 0 H LEU A 25 -11.321 0.324 3.967 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.403 -2.414 3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.911 -0.220 2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.971 -1.874 1.561 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.493 -0.305 2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.537 0.315 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.165 1.054 0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.899 -0.352 -0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.459 -1.870 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.881 -2.680 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.754 -2.713 1.861 1.00 0.00 H new ATOM 330 N ASP A 26 -8.468 -1.369 4.556 1.00 0.00 N ATOM 331 CA ASP A 26 -7.202 -1.814 5.113 1.00 0.00 C ATOM 332 C ASP A 26 -7.469 -2.712 6.323 1.00 0.00 C ATOM 333 O ASP A 26 -6.741 -3.675 6.558 1.00 0.00 O ATOM 334 CB ASP A 26 -6.359 -0.626 5.582 1.00 0.00 C ATOM 335 CG ASP A 26 -4.896 -0.655 5.136 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.670 -0.990 3.953 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.037 -0.342 5.987 1.00 0.00 O ATOM 0 H ASP A 26 -8.588 -0.357 4.524 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.663 -2.354 4.335 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.817 0.293 5.215 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.390 -0.585 6.671 1.00 0.00 H new ATOM 342 N ALA A 27 -8.514 -2.364 7.059 1.00 0.00 N ATOM 343 CA ALA A 27 -8.886 -3.126 8.238 1.00 0.00 C ATOM 344 C ALA A 27 -9.671 -4.368 7.811 1.00 0.00 C ATOM 345 O ALA A 27 -9.686 -5.372 8.522 1.00 0.00 O ATOM 346 CB ALA A 27 -9.682 -2.234 9.193 1.00 0.00 C ATOM 0 H ALA A 27 -9.115 -1.564 6.861 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.998 -3.464 8.772 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.961 -2.806 10.078 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.070 -1.382 9.490 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.582 -1.878 8.693 1.00 0.00 H new ATOM 352 N GLU A 28 -10.303 -4.260 6.652 1.00 0.00 N ATOM 353 CA GLU A 28 -11.087 -5.362 6.121 1.00 0.00 C ATOM 354 C GLU A 28 -10.189 -6.329 5.347 1.00 0.00 C ATOM 355 O GLU A 28 -10.672 -7.298 4.763 1.00 0.00 O ATOM 356 CB GLU A 28 -12.228 -4.849 5.241 1.00 0.00 C ATOM 357 CG GLU A 28 -13.173 -3.948 6.038 1.00 0.00 C ATOM 358 CD GLU A 28 -14.434 -4.708 6.455 1.00 0.00 C ATOM 359 OE1 GLU A 28 -14.280 -5.876 6.872 1.00 0.00 O ATOM 360 OE2 GLU A 28 -15.523 -4.103 6.348 1.00 0.00 O ATOM 0 H GLU A 28 -10.288 -3.426 6.065 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.532 -5.902 6.957 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.819 -4.296 4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.784 -5.693 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.661 -3.572 6.924 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.448 -3.082 5.437 1.00 0.00 H new ATOM 367 N SER A 29 -8.898 -6.031 5.367 1.00 0.00 N ATOM 368 CA SER A 29 -7.928 -6.862 4.673 1.00 0.00 C ATOM 369 C SER A 29 -8.025 -6.631 3.164 1.00 0.00 C ATOM 370 O SER A 29 -7.327 -7.280 2.387 1.00 0.00 O ATOM 371 CB SER A 29 -8.138 -8.342 4.999 1.00 0.00 C ATOM 372 OG SER A 29 -8.983 -8.983 4.048 1.00 0.00 O ATOM 0 H SER A 29 -8.501 -5.226 5.852 1.00 0.00 H new ATOM 0 HA SER A 29 -6.931 -6.581 5.013 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.173 -8.848 5.026 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.575 -8.436 5.993 1.00 0.00 H new ATOM 0 HG SER A 29 -9.803 -8.459 3.933 1.00 0.00 H new ATOM 378 N ARG A 30 -8.898 -5.705 2.794 1.00 0.00 N ATOM 379 CA ARG A 30 -9.096 -5.381 1.392 1.00 0.00 C ATOM 380 C ARG A 30 -8.068 -4.343 0.937 1.00 0.00 C ATOM 381 O ARG A 30 -8.433 -3.266 0.467 1.00 0.00 O ATOM 382 CB ARG A 30 -10.504 -4.836 1.146 1.00 0.00 C ATOM 383 CG ARG A 30 -11.563 -5.899 1.443 1.00 0.00 C ATOM 384 CD ARG A 30 -12.965 -5.285 1.465 1.00 0.00 C ATOM 385 NE ARG A 30 -13.966 -6.295 1.054 1.00 0.00 N ATOM 386 CZ ARG A 30 -14.313 -7.354 1.797 1.00 0.00 C ATOM 387 NH1 ARG A 30 -13.742 -7.549 2.994 1.00 0.00 N ATOM 388 NH2 ARG A 30 -15.231 -8.219 1.344 1.00 0.00 N ATOM 0 H ARG A 30 -9.476 -5.169 3.441 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.969 -6.299 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.675 -3.962 1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.595 -4.507 0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.518 -6.684 0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.353 -6.369 2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.195 -4.919 2.466 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.006 -4.427 0.794 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.420 -6.177 0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.043 -6.891 3.339 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.006 -8.355 3.560 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.666 -8.071 0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.495 -9.025 1.910 1.00 0.00 H new ATOM 402 N TYR A 31 -6.802 -4.703 1.092 1.00 0.00 N ATOM 403 CA TYR A 31 -5.719 -3.816 0.703 1.00 0.00 C ATOM 404 C TYR A 31 -5.843 -3.411 -0.767 1.00 0.00 C ATOM 405 O TYR A 31 -5.612 -2.255 -1.118 1.00 0.00 O ATOM 406 CB TYR A 31 -4.429 -4.618 0.891 1.00 0.00 C ATOM 407 CG TYR A 31 -4.134 -4.989 2.346 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.217 -4.028 3.333 1.00 0.00 C ATOM 409 CD2 TYR A 31 -3.785 -6.284 2.671 1.00 0.00 C ATOM 410 CE1 TYR A 31 -3.939 -4.377 4.703 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.507 -6.633 4.040 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.598 -5.662 4.988 1.00 0.00 C ATOM 413 OH TYR A 31 -3.336 -5.991 6.282 1.00 0.00 O ATOM 0 H TYR A 31 -6.502 -5.597 1.482 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.736 -2.905 1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.491 -5.531 0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.593 -4.040 0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.490 -3.015 3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.720 -7.036 1.898 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.000 -3.635 5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.233 -7.643 4.308 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.107 -6.942 6.338 1.00 0.00 H new ATOM 423 N GLN A 32 -6.208 -4.385 -1.588 1.00 0.00 N ATOM 424 CA GLN A 32 -6.365 -4.145 -3.012 1.00 0.00 C ATOM 425 C GLN A 32 -7.340 -2.989 -3.250 1.00 0.00 C ATOM 426 O GLN A 32 -7.354 -2.398 -4.329 1.00 0.00 O ATOM 427 CB GLN A 32 -6.829 -5.411 -3.734 1.00 0.00 C ATOM 428 CG GLN A 32 -5.833 -5.818 -4.822 1.00 0.00 C ATOM 429 CD GLN A 32 -6.359 -5.451 -6.211 1.00 0.00 C ATOM 430 OE1 GLN A 32 -7.174 -6.144 -6.798 1.00 0.00 O ATOM 431 NE2 GLN A 32 -5.848 -4.325 -6.703 1.00 0.00 N ATOM 0 H GLN A 32 -6.400 -5.343 -1.294 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.394 -3.868 -3.423 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.941 -6.223 -3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.810 -5.242 -4.179 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.877 -5.323 -4.649 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.651 -6.891 -4.770 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.169 -3.792 -6.159 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.135 -3.995 -7.624 1.00 0.00 H new ATOM 440 N GLN A 33 -8.130 -2.703 -2.226 1.00 0.00 N ATOM 441 CA GLN A 33 -9.105 -1.629 -2.311 1.00 0.00 C ATOM 442 C GLN A 33 -8.629 -0.415 -1.511 1.00 0.00 C ATOM 443 O GLN A 33 -8.826 0.725 -1.929 1.00 0.00 O ATOM 444 CB GLN A 33 -10.480 -2.098 -1.830 1.00 0.00 C ATOM 445 CG GLN A 33 -11.030 -3.203 -2.734 1.00 0.00 C ATOM 446 CD GLN A 33 -12.555 -3.126 -2.827 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.279 -3.920 -2.248 1.00 0.00 O ATOM 448 NE2 GLN A 33 -13.002 -2.129 -3.585 1.00 0.00 N ATOM 0 H GLN A 33 -8.115 -3.196 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.203 -1.335 -3.356 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.405 -2.464 -0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.172 -1.256 -1.818 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.596 -3.113 -3.730 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.734 -4.177 -2.345 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.342 -1.500 -4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.005 -1.993 -3.710 1.00 0.00 H new ATOM 457 N ALA A 34 -8.009 -0.701 -0.375 1.00 0.00 N ATOM 458 CA ALA A 34 -7.503 0.353 0.487 1.00 0.00 C ATOM 459 C ALA A 34 -6.336 1.058 -0.208 1.00 0.00 C ATOM 460 O ALA A 34 -6.021 2.204 0.109 1.00 0.00 O ATOM 461 CB ALA A 34 -7.104 -0.241 1.840 1.00 0.00 C ATOM 0 H ALA A 34 -7.846 -1.648 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.275 1.100 0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.724 0.550 2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.974 -0.704 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.329 -0.993 1.693 1.00 0.00 H new ATOM 467 N LEU A 35 -5.727 0.343 -1.142 1.00 0.00 N ATOM 468 CA LEU A 35 -4.602 0.885 -1.884 1.00 0.00 C ATOM 469 C LEU A 35 -5.082 2.052 -2.750 1.00 0.00 C ATOM 470 O LEU A 35 -4.681 3.195 -2.537 1.00 0.00 O ATOM 471 CB LEU A 35 -3.899 -0.220 -2.676 1.00 0.00 C ATOM 472 CG LEU A 35 -2.526 0.136 -3.250 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.663 0.831 -4.607 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.716 0.972 -2.257 1.00 0.00 C ATOM 0 H LEU A 35 -5.991 -0.607 -1.402 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.851 1.282 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.785 -1.089 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.548 -0.519 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.975 -0.789 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.673 1.073 -4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.173 0.168 -5.306 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.241 1.748 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.745 1.211 -2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.252 1.895 -2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.573 0.406 -1.336 1.00 0.00 H new ATOM 486 N VAL A 36 -5.935 1.723 -3.710 1.00 0.00 N ATOM 487 CA VAL A 36 -6.474 2.729 -4.609 1.00 0.00 C ATOM 488 C VAL A 36 -7.061 3.879 -3.787 1.00 0.00 C ATOM 489 O VAL A 36 -6.766 5.044 -4.045 1.00 0.00 O ATOM 490 CB VAL A 36 -7.491 2.092 -5.557 1.00 0.00 C ATOM 491 CG1 VAL A 36 -7.022 0.710 -6.016 1.00 0.00 C ATOM 492 CG2 VAL A 36 -8.874 2.013 -4.906 1.00 0.00 C ATOM 0 H VAL A 36 -6.266 0.774 -3.884 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.684 3.146 -5.234 1.00 0.00 H new ATOM 0 HB VAL A 36 -7.571 2.729 -6.438 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -7.763 0.279 -6.689 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.069 0.804 -6.537 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -6.899 0.061 -5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.578 1.556 -5.602 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.816 1.410 -4.000 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.215 3.017 -4.652 1.00 0.00 H new ATOM 502 N CYS A 37 -7.882 3.510 -2.815 1.00 0.00 N ATOM 503 CA CYS A 37 -8.513 4.496 -1.954 1.00 0.00 C ATOM 504 C CYS A 37 -7.426 5.426 -1.411 1.00 0.00 C ATOM 505 O CYS A 37 -7.489 6.639 -1.604 1.00 0.00 O ATOM 506 CB CYS A 37 -9.313 3.836 -0.830 1.00 0.00 C ATOM 507 SG CYS A 37 -10.652 2.806 -1.535 1.00 0.00 S ATOM 0 H CYS A 37 -8.125 2.542 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.233 5.078 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.655 3.221 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.736 4.599 -0.177 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.146 1.717 -2.033 1.00 0.00 H new ATOM 513 N TYR A 38 -6.455 4.821 -0.743 1.00 0.00 N ATOM 514 CA TYR A 38 -5.356 5.580 -0.171 1.00 0.00 C ATOM 515 C TYR A 38 -4.694 6.468 -1.226 1.00 0.00 C ATOM 516 O TYR A 38 -4.315 7.602 -0.939 1.00 0.00 O ATOM 517 CB TYR A 38 -4.339 4.546 0.319 1.00 0.00 C ATOM 518 CG TYR A 38 -4.596 4.046 1.742 1.00 0.00 C ATOM 519 CD1 TYR A 38 -4.984 4.932 2.725 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.440 2.708 2.041 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.226 4.462 4.064 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.681 2.237 3.381 1.00 0.00 C ATOM 523 CZ TYR A 38 -5.063 3.137 4.326 1.00 0.00 C ATOM 524 OH TYR A 38 -5.291 2.692 5.591 1.00 0.00 O ATOM 0 H TYR A 38 -6.406 3.814 -0.585 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.713 6.228 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.346 3.694 -0.361 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.341 4.983 0.273 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.106 5.979 2.490 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.137 2.014 1.271 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.530 5.146 4.843 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.561 1.193 3.629 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.318 3.454 6.206 1.00 0.00 H new ATOM 534 N GLN A 39 -4.575 5.918 -2.426 1.00 0.00 N ATOM 535 CA GLN A 39 -3.966 6.646 -3.526 1.00 0.00 C ATOM 536 C GLN A 39 -4.870 7.799 -3.965 1.00 0.00 C ATOM 537 O GLN A 39 -4.396 8.910 -4.199 1.00 0.00 O ATOM 538 CB GLN A 39 -3.660 5.712 -4.699 1.00 0.00 C ATOM 539 CG GLN A 39 -2.844 4.503 -4.239 1.00 0.00 C ATOM 540 CD GLN A 39 -1.368 4.665 -4.608 1.00 0.00 C ATOM 541 OE1 GLN A 39 -0.916 4.252 -5.663 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.644 5.289 -3.683 1.00 0.00 N ATOM 0 H GLN A 39 -4.890 4.977 -2.660 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.020 7.063 -3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.592 5.375 -5.153 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.110 6.255 -5.467 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.942 4.383 -3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.240 3.597 -4.698 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.085 5.610 -2.821 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.352 5.447 -3.836 1.00 0.00 H new ATOM 551 N GLU A 40 -6.156 7.496 -4.062 1.00 0.00 N ATOM 552 CA GLU A 40 -7.131 8.494 -4.468 1.00 0.00 C ATOM 553 C GLU A 40 -7.044 9.723 -3.560 1.00 0.00 C ATOM 554 O GLU A 40 -7.076 10.856 -4.038 1.00 0.00 O ATOM 555 CB GLU A 40 -8.546 7.911 -4.467 1.00 0.00 C ATOM 556 CG GLU A 40 -8.595 6.590 -5.237 1.00 0.00 C ATOM 557 CD GLU A 40 -9.577 6.674 -6.408 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.229 7.362 -7.392 1.00 0.00 O ATOM 559 OE2 GLU A 40 -10.653 6.049 -6.292 1.00 0.00 O ATOM 0 H GLU A 40 -6.545 6.574 -3.866 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.901 8.803 -5.488 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.876 7.750 -3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.237 8.624 -4.916 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.600 6.345 -5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.892 5.784 -4.566 1.00 0.00 H new ATOM 566 N GLY A 41 -6.935 9.456 -2.267 1.00 0.00 N ATOM 567 CA GLY A 41 -6.842 10.526 -1.288 1.00 0.00 C ATOM 568 C GLY A 41 -5.519 11.282 -1.425 1.00 0.00 C ATOM 569 O GLY A 41 -5.510 12.505 -1.554 1.00 0.00 O ATOM 0 H GLY A 41 -6.909 8.515 -1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.675 11.217 -1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.926 10.112 -0.283 1.00 0.00 H new ATOM 573 N ILE A 42 -4.434 10.522 -1.393 1.00 0.00 N ATOM 574 CA ILE A 42 -3.109 11.105 -1.513 1.00 0.00 C ATOM 575 C ILE A 42 -3.081 12.058 -2.710 1.00 0.00 C ATOM 576 O ILE A 42 -2.751 13.234 -2.564 1.00 0.00 O ATOM 577 CB ILE A 42 -2.045 10.008 -1.575 1.00 0.00 C ATOM 578 CG1 ILE A 42 -1.910 9.297 -0.227 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.707 10.568 -2.064 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.778 7.784 -0.416 1.00 0.00 C ATOM 0 H ILE A 42 -4.446 9.508 -1.286 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.872 11.697 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.367 9.262 -2.302 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.038 9.678 0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.780 9.515 0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.032 9.767 -2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.832 10.990 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.367 11.346 -1.381 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.683 7.303 0.557 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.663 7.402 -0.925 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.893 7.568 -1.015 1.00 0.00 H new ATOM 592 N ASP A 43 -3.432 11.514 -3.866 1.00 0.00 N ATOM 593 CA ASP A 43 -3.452 12.301 -5.087 1.00 0.00 C ATOM 594 C ASP A 43 -4.232 13.595 -4.843 1.00 0.00 C ATOM 595 O ASP A 43 -3.778 14.676 -5.212 1.00 0.00 O ATOM 596 CB ASP A 43 -4.141 11.540 -6.222 1.00 0.00 C ATOM 597 CG ASP A 43 -3.377 11.523 -7.547 1.00 0.00 C ATOM 598 OD1 ASP A 43 -3.343 12.590 -8.197 1.00 0.00 O ATOM 599 OD2 ASP A 43 -2.843 10.442 -7.880 1.00 0.00 O ATOM 0 H ASP A 43 -3.705 10.538 -3.983 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.420 12.512 -5.369 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.306 10.511 -5.902 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.123 11.982 -6.392 1.00 0.00 H new ATOM 604 N MET A 44 -5.392 13.440 -4.223 1.00 0.00 N ATOM 605 CA MET A 44 -6.240 14.582 -3.925 1.00 0.00 C ATOM 606 C MET A 44 -5.536 15.554 -2.975 1.00 0.00 C ATOM 607 O MET A 44 -5.429 16.744 -3.266 1.00 0.00 O ATOM 608 CB MET A 44 -7.543 14.099 -3.287 1.00 0.00 C ATOM 609 CG MET A 44 -8.510 13.570 -4.349 1.00 0.00 C ATOM 610 SD MET A 44 -10.112 13.271 -3.622 1.00 0.00 S ATOM 611 CE MET A 44 -10.006 11.510 -3.350 1.00 0.00 C ATOM 0 H MET A 44 -5.765 12.541 -3.919 1.00 0.00 H new ATOM 0 HA MET A 44 -6.454 15.104 -4.857 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.328 13.314 -2.562 1.00 0.00 H new ATOM 0 HB3 MET A 44 -8.010 14.918 -2.740 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.599 14.290 -5.162 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.120 12.648 -4.781 1.00 0.00 H new ATOM 0 HE1 MET A 44 -10.939 11.152 -2.914 1.00 0.00 H new ATOM 0 HE2 MET A 44 -9.833 11.005 -4.300 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.182 11.296 -2.670 1.00 0.00 H new ATOM 621 N LEU A 45 -5.074 15.010 -1.859 1.00 0.00 N ATOM 622 CA LEU A 45 -4.384 15.814 -0.865 1.00 0.00 C ATOM 623 C LEU A 45 -3.221 16.552 -1.530 1.00 0.00 C ATOM 624 O LEU A 45 -3.095 17.768 -1.396 1.00 0.00 O ATOM 625 CB LEU A 45 -3.964 14.949 0.325 1.00 0.00 C ATOM 626 CG LEU A 45 -5.101 14.320 1.132 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.677 12.972 1.718 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.605 15.281 2.211 1.00 0.00 C ATOM 0 H LEU A 45 -5.164 14.022 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.052 16.573 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.320 14.150 -0.042 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.362 15.560 0.998 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.935 14.129 0.456 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.504 12.546 2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.405 12.293 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.819 13.115 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.413 14.809 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.789 15.526 2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.973 16.194 1.742 1.00 0.00 H new ATOM 640 N LEU A 46 -2.400 15.785 -2.232 1.00 0.00 N ATOM 641 CA LEU A 46 -1.251 16.351 -2.919 1.00 0.00 C ATOM 642 C LEU A 46 -1.644 17.693 -3.540 1.00 0.00 C ATOM 643 O LEU A 46 -1.043 18.722 -3.235 1.00 0.00 O ATOM 644 CB LEU A 46 -0.682 15.350 -3.926 1.00 0.00 C ATOM 645 CG LEU A 46 0.512 14.522 -3.448 1.00 0.00 C ATOM 646 CD1 LEU A 46 1.123 13.723 -4.601 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.549 15.406 -2.751 1.00 0.00 C ATOM 0 H LEU A 46 -2.507 14.776 -2.340 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.445 16.550 -2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.479 14.666 -4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.385 15.895 -4.822 1.00 0.00 H new ATOM 0 HG LEU A 46 0.155 13.802 -2.711 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.970 13.143 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.373 13.048 -5.014 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.462 14.408 -5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.387 14.792 -2.421 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.907 16.165 -3.447 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.093 15.891 -1.888 1.00 0.00 H new ATOM 659 N GLN A 47 -2.649 17.639 -4.401 1.00 0.00 N ATOM 660 CA GLN A 47 -3.130 18.837 -5.068 1.00 0.00 C ATOM 661 C GLN A 47 -3.585 19.872 -4.037 1.00 0.00 C ATOM 662 O GLN A 47 -3.388 21.071 -4.228 1.00 0.00 O ATOM 663 CB GLN A 47 -4.258 18.505 -6.047 1.00 0.00 C ATOM 664 CG GLN A 47 -3.812 17.447 -7.058 1.00 0.00 C ATOM 665 CD GLN A 47 -4.112 17.897 -8.490 1.00 0.00 C ATOM 666 OE1 GLN A 47 -3.409 18.706 -9.074 1.00 0.00 O ATOM 667 NE2 GLN A 47 -5.191 17.329 -9.021 1.00 0.00 N ATOM 0 H GLN A 47 -3.144 16.783 -4.653 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.308 19.263 -5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.127 18.144 -5.497 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.566 19.409 -6.573 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.744 17.261 -6.948 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.322 16.506 -6.854 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.735 16.659 -8.477 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.475 17.563 -9.972 1.00 0.00 H new ATOM 676 N VAL A 48 -4.185 19.371 -2.968 1.00 0.00 N ATOM 677 CA VAL A 48 -4.669 20.237 -1.906 1.00 0.00 C ATOM 678 C VAL A 48 -3.482 20.937 -1.243 1.00 0.00 C ATOM 679 O VAL A 48 -3.460 22.162 -1.136 1.00 0.00 O ATOM 680 CB VAL A 48 -5.516 19.431 -0.919 1.00 0.00 C ATOM 681 CG1 VAL A 48 -6.029 20.320 0.216 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.674 18.732 -1.634 1.00 0.00 C ATOM 0 H VAL A 48 -4.347 18.376 -2.814 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.318 21.013 -2.312 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.880 18.662 -0.481 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.628 19.723 0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.183 20.750 0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.642 21.121 -0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.260 18.166 -0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.309 19.477 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.278 18.054 -2.390 1.00 0.00 H new ATOM 692 N LEU A 49 -2.523 20.129 -0.815 1.00 0.00 N ATOM 693 CA LEU A 49 -1.335 20.655 -0.165 1.00 0.00 C ATOM 694 C LEU A 49 -0.748 21.780 -1.019 1.00 0.00 C ATOM 695 O LEU A 49 -0.433 22.854 -0.508 1.00 0.00 O ATOM 696 CB LEU A 49 -0.344 19.529 0.135 1.00 0.00 C ATOM 697 CG LEU A 49 0.615 19.772 1.301 1.00 0.00 C ATOM 698 CD1 LEU A 49 1.937 19.032 1.088 1.00 0.00 C ATOM 699 CD2 LEU A 49 0.828 21.269 1.533 1.00 0.00 C ATOM 0 H LEU A 49 -2.545 19.113 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.590 21.088 0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.909 18.620 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.246 19.343 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 49 0.161 19.367 2.206 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.600 19.222 1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.746 17.962 1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.407 19.384 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.514 21.414 2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.249 21.720 0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.127 21.741 1.762 1.00 0.00 H new ATOM 835 N ARG A 58 -0.056 22.538 5.965 1.00 0.00 N ATOM 836 CA ARG A 58 0.910 21.921 5.072 1.00 0.00 C ATOM 837 C ARG A 58 1.694 20.833 5.808 1.00 0.00 C ATOM 838 O ARG A 58 1.857 19.726 5.297 1.00 0.00 O ATOM 839 CB ARG A 58 1.889 22.958 4.517 1.00 0.00 C ATOM 840 CG ARG A 58 1.215 23.838 3.462 1.00 0.00 C ATOM 841 CD ARG A 58 1.780 25.260 3.493 1.00 0.00 C ATOM 842 NE ARG A 58 2.339 25.610 2.168 1.00 0.00 N ATOM 843 CZ ARG A 58 3.460 25.080 1.662 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.150 24.172 2.366 1.00 0.00 N ATOM 845 NH2 ARG A 58 3.893 25.458 0.451 1.00 0.00 N ATOM 0 HA ARG A 58 0.358 21.479 4.243 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.264 23.580 5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.750 22.453 4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.364 23.405 2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.140 23.866 3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.995 25.966 3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.555 25.336 4.256 1.00 0.00 H new ATOM 0 HE ARG A 58 1.839 26.298 1.605 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.821 23.884 3.288 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.004 23.769 1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.369 26.149 -0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.747 25.054 0.066 1.00 0.00 H new ATOM 859 N CYS A 59 2.159 21.185 6.998 1.00 0.00 N ATOM 860 CA CYS A 59 2.922 20.252 7.810 1.00 0.00 C ATOM 861 C CYS A 59 2.059 19.013 8.057 1.00 0.00 C ATOM 862 O CYS A 59 2.487 17.891 7.790 1.00 0.00 O ATOM 863 CB CYS A 59 3.389 20.893 9.119 1.00 0.00 C ATOM 864 SG CYS A 59 5.115 20.398 9.476 1.00 0.00 S ATOM 0 H CYS A 59 2.022 22.104 7.419 1.00 0.00 H new ATOM 0 HA CYS A 59 3.829 19.962 7.280 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.321 21.978 9.047 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.737 20.586 9.937 1.00 0.00 H new ATOM 0 HG CYS A 59 5.503 20.949 10.588 1.00 0.00 H new ATOM 870 N VAL A 60 0.860 19.258 8.563 1.00 0.00 N ATOM 871 CA VAL A 60 -0.067 18.176 8.849 1.00 0.00 C ATOM 872 C VAL A 60 -0.332 17.385 7.566 1.00 0.00 C ATOM 873 O VAL A 60 -0.198 16.163 7.548 1.00 0.00 O ATOM 874 CB VAL A 60 -1.343 18.733 9.482 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.364 17.621 9.731 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.029 19.488 10.776 1.00 0.00 C ATOM 0 H VAL A 60 0.509 20.190 8.783 1.00 0.00 H new ATOM 0 HA VAL A 60 0.364 17.485 9.574 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.783 19.440 8.779 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.261 18.045 10.182 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.623 17.146 8.785 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.936 16.878 10.404 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.953 19.874 11.206 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.554 18.811 11.486 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.356 20.317 10.559 1.00 0.00 H new ATOM 886 N LEU A 61 -0.704 18.115 6.525 1.00 0.00 N ATOM 887 CA LEU A 61 -0.990 17.497 5.242 1.00 0.00 C ATOM 888 C LEU A 61 0.172 16.581 4.852 1.00 0.00 C ATOM 889 O LEU A 61 -0.014 15.377 4.678 1.00 0.00 O ATOM 890 CB LEU A 61 -1.309 18.564 4.193 1.00 0.00 C ATOM 891 CG LEU A 61 -2.749 19.083 4.180 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.833 20.449 3.497 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.693 18.063 3.542 1.00 0.00 C ATOM 0 H LEU A 61 -0.814 19.129 6.544 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.881 16.873 5.310 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.640 19.410 4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.082 18.156 3.208 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.073 19.219 5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.867 20.795 3.501 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.209 21.163 4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.483 20.364 2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.710 18.456 3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.381 17.871 2.515 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.662 17.133 4.110 1.00 0.00 H new ATOM 905 N ARG A 62 1.344 17.185 4.727 1.00 0.00 N ATOM 906 CA ARG A 62 2.536 16.438 4.362 1.00 0.00 C ATOM 907 C ARG A 62 2.672 15.193 5.241 1.00 0.00 C ATOM 908 O ARG A 62 3.228 14.183 4.811 1.00 0.00 O ATOM 909 CB ARG A 62 3.792 17.298 4.510 1.00 0.00 C ATOM 910 CG ARG A 62 4.026 18.146 3.258 1.00 0.00 C ATOM 911 CD ARG A 62 5.463 18.671 3.212 1.00 0.00 C ATOM 912 NE ARG A 62 6.219 17.983 2.141 1.00 0.00 N ATOM 913 CZ ARG A 62 7.545 18.076 1.980 1.00 0.00 C ATOM 914 NH1 ARG A 62 8.271 18.828 2.818 1.00 0.00 N ATOM 915 NH2 ARG A 62 8.147 17.417 0.980 1.00 0.00 N ATOM 0 H ARG A 62 1.494 18.183 4.872 1.00 0.00 H new ATOM 0 HA ARG A 62 2.434 16.141 3.318 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.692 17.947 5.380 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.656 16.658 4.687 1.00 0.00 H new ATOM 0 HG2 ARG A 62 3.824 17.550 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 62 3.328 18.983 3.246 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.461 19.746 3.034 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.949 18.508 4.174 1.00 0.00 H new ATOM 0 HE ARG A 62 5.697 17.402 1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 62 7.814 19.330 3.579 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.281 18.899 2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.595 16.844 0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.157 17.488 0.858 1.00 0.00 H new ATOM 929 N THR A 63 2.155 15.306 6.456 1.00 0.00 N ATOM 930 CA THR A 63 2.212 14.202 7.399 1.00 0.00 C ATOM 931 C THR A 63 1.129 13.170 7.078 1.00 0.00 C ATOM 932 O THR A 63 1.296 11.983 7.356 1.00 0.00 O ATOM 933 CB THR A 63 2.102 14.780 8.811 1.00 0.00 C ATOM 934 OG1 THR A 63 3.454 14.903 9.243 1.00 0.00 O ATOM 935 CG2 THR A 63 1.482 13.793 9.802 1.00 0.00 C ATOM 0 H THR A 63 1.695 16.145 6.809 1.00 0.00 H new ATOM 0 HA THR A 63 3.159 13.667 7.325 1.00 0.00 H new ATOM 0 HB THR A 63 1.503 15.691 8.784 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.475 15.273 10.150 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.427 14.254 10.788 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.479 13.526 9.470 1.00 0.00 H new ATOM 0 HG23 THR A 63 2.098 12.895 9.855 1.00 0.00 H new ATOM 943 N LYS A 64 0.044 13.660 6.498 1.00 0.00 N ATOM 944 CA LYS A 64 -1.067 12.795 6.137 1.00 0.00 C ATOM 945 C LYS A 64 -0.762 12.112 4.802 1.00 0.00 C ATOM 946 O LYS A 64 -0.816 10.887 4.701 1.00 0.00 O ATOM 947 CB LYS A 64 -2.380 13.579 6.141 1.00 0.00 C ATOM 948 CG LYS A 64 -3.252 13.183 7.334 1.00 0.00 C ATOM 949 CD LYS A 64 -4.678 13.713 7.171 1.00 0.00 C ATOM 950 CE LYS A 64 -4.825 15.097 7.807 1.00 0.00 C ATOM 951 NZ LYS A 64 -5.518 14.996 9.111 1.00 0.00 N ATOM 0 H LYS A 64 -0.090 14.645 6.269 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.192 12.006 6.878 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.169 14.648 6.179 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.921 13.394 5.213 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.272 12.097 7.430 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.817 13.576 8.253 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.931 13.767 6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.382 13.020 7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.842 15.547 7.945 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.385 15.753 7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.610 15.944 9.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.464 14.586 8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.968 14.387 9.750 1.00 0.00 H new ATOM 965 N ILE A 65 -0.449 12.934 3.811 1.00 0.00 N ATOM 966 CA ILE A 65 -0.136 12.424 2.487 1.00 0.00 C ATOM 967 C ILE A 65 0.875 11.282 2.610 1.00 0.00 C ATOM 968 O ILE A 65 0.562 10.135 2.295 1.00 0.00 O ATOM 969 CB ILE A 65 0.328 13.559 1.572 1.00 0.00 C ATOM 970 CG1 ILE A 65 -0.863 14.370 1.057 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.194 13.024 0.430 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.520 15.859 0.980 1.00 0.00 C ATOM 0 H ILE A 65 -0.405 13.949 3.898 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.029 12.011 2.018 1.00 0.00 H new ATOM 0 HB ILE A 65 0.950 14.236 2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.154 14.009 0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.719 14.224 1.716 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.510 13.851 -0.205 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.072 12.526 0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.618 12.313 -0.161 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.383 16.413 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.253 16.223 1.972 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.321 16.004 0.302 1.00 0.00 H new ATOM 984 N SER A 66 2.066 11.635 3.071 1.00 0.00 N ATOM 985 CA SER A 66 3.124 10.654 3.240 1.00 0.00 C ATOM 986 C SER A 66 2.614 9.472 4.068 1.00 0.00 C ATOM 987 O SER A 66 2.840 8.317 3.711 1.00 0.00 O ATOM 988 CB SER A 66 4.352 11.278 3.906 1.00 0.00 C ATOM 989 OG SER A 66 5.338 10.301 4.230 1.00 0.00 O ATOM 0 H SER A 66 2.322 12.587 3.333 1.00 0.00 H new ATOM 0 HA SER A 66 3.421 10.297 2.254 1.00 0.00 H new ATOM 0 HB2 SER A 66 4.786 12.024 3.240 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.047 11.800 4.813 1.00 0.00 H new ATOM 0 HG SER A 66 6.106 10.739 4.652 1.00 0.00 H new ATOM 995 N GLY A 67 1.937 9.803 5.157 1.00 0.00 N ATOM 996 CA GLY A 67 1.394 8.783 6.039 1.00 0.00 C ATOM 997 C GLY A 67 0.497 7.813 5.267 1.00 0.00 C ATOM 998 O GLY A 67 0.440 6.627 5.587 1.00 0.00 O ATOM 0 H GLY A 67 1.752 10.763 5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 67 2.209 8.234 6.511 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.823 9.255 6.838 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.181 8.353 4.265 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.072 7.550 3.445 1.00 0.00 C ATOM 1004 C TYR A 68 -0.328 6.953 2.249 1.00 0.00 C ATOM 1005 O TYR A 68 -0.874 6.122 1.525 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.151 8.506 2.934 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.087 9.029 4.025 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.753 8.142 4.846 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.265 10.388 4.189 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.634 8.634 5.873 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.147 10.880 5.216 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.788 9.978 6.007 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.620 10.443 6.978 1.00 0.00 O ATOM 0 H TYR A 68 -0.131 9.337 4.002 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.485 6.724 4.024 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.669 9.353 2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.744 7.996 2.175 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.613 7.079 4.718 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.743 11.082 3.547 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.161 7.951 6.522 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.296 11.941 5.355 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.630 9.813 7.729 1.00 0.00 H new ATOM 1023 N MET A 69 0.908 7.401 2.078 1.00 0.00 N ATOM 1024 CA MET A 69 1.733 6.921 0.982 1.00 0.00 C ATOM 1025 C MET A 69 2.508 5.667 1.388 1.00 0.00 C ATOM 1026 O MET A 69 2.658 4.741 0.592 1.00 0.00 O ATOM 1027 CB MET A 69 2.716 8.017 0.565 1.00 0.00 C ATOM 1028 CG MET A 69 1.998 9.142 -0.184 1.00 0.00 C ATOM 1029 SD MET A 69 2.988 9.683 -1.567 1.00 0.00 S ATOM 1030 CE MET A 69 2.693 8.339 -2.704 1.00 0.00 C ATOM 0 H MET A 69 1.358 8.091 2.680 1.00 0.00 H new ATOM 0 HA MET A 69 1.082 6.667 0.145 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.211 8.421 1.448 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.493 7.591 -0.070 1.00 0.00 H new ATOM 0 HG2 MET A 69 1.027 8.794 -0.535 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.812 9.978 0.490 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.645 7.971 -3.087 1.00 0.00 H new ATOM 0 HE2 MET A 69 2.174 7.532 -2.187 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.080 8.692 -3.533 1.00 0.00 H new ATOM 1040 N ASP A 70 2.982 5.677 2.625 1.00 0.00 N ATOM 1041 CA ASP A 70 3.738 4.551 3.146 1.00 0.00 C ATOM 1042 C ASP A 70 2.835 3.318 3.205 1.00 0.00 C ATOM 1043 O ASP A 70 3.256 2.217 2.853 1.00 0.00 O ATOM 1044 CB ASP A 70 4.244 4.835 4.562 1.00 0.00 C ATOM 1045 CG ASP A 70 5.542 4.119 4.941 1.00 0.00 C ATOM 1046 OD1 ASP A 70 6.128 3.489 4.034 1.00 0.00 O ATOM 1047 OD2 ASP A 70 5.919 4.219 6.128 1.00 0.00 O ATOM 0 H ASP A 70 2.857 6.447 3.282 1.00 0.00 H new ATOM 0 HA ASP A 70 4.589 4.383 2.486 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.395 5.909 4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.468 4.550 5.273 1.00 0.00 H new ATOM 1052 N ARG A 71 1.608 3.544 3.653 1.00 0.00 N ATOM 1053 CA ARG A 71 0.641 2.465 3.762 1.00 0.00 C ATOM 1054 C ARG A 71 0.311 1.905 2.377 1.00 0.00 C ATOM 1055 O ARG A 71 0.271 0.690 2.188 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.648 2.946 4.430 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.474 1.765 4.943 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.628 0.846 5.826 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.506 -0.015 6.649 1.00 0.00 N ATOM 1060 CZ ARG A 71 -1.088 -0.721 7.708 1.00 0.00 C ATOM 1061 NH1 ARG A 71 0.199 -0.673 8.079 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -1.955 -1.476 8.396 1.00 0.00 N ATOM 0 H ARG A 71 1.262 4.458 3.944 1.00 0.00 H new ATOM 0 HA ARG A 71 1.086 1.683 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.406 3.612 5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -1.237 3.524 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.329 2.134 5.510 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -1.871 1.200 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.022 0.229 5.205 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.019 1.442 6.470 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.492 -0.075 6.394 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.860 -0.099 7.555 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.518 -1.210 8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.934 -1.514 8.114 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.636 -2.013 9.202 1.00 0.00 H new ATOM 1076 N ALA A 72 0.084 2.817 1.444 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.241 2.430 0.082 1.00 0.00 C ATOM 1078 C ALA A 72 0.891 1.570 -0.483 1.00 0.00 C ATOM 1079 O ALA A 72 0.651 0.473 -0.986 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.497 3.683 -0.758 1.00 0.00 C ATOM 0 H ALA A 72 0.119 3.824 1.604 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.152 1.832 0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.741 3.392 -1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.329 4.243 -0.332 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.396 4.307 -0.762 1.00 0.00 H new ATOM 1086 N GLU A 73 2.101 2.101 -0.382 1.00 0.00 N ATOM 1087 CA GLU A 73 3.271 1.396 -0.877 1.00 0.00 C ATOM 1088 C GLU A 73 3.300 -0.033 -0.331 1.00 0.00 C ATOM 1089 O GLU A 73 3.137 -0.993 -1.084 1.00 0.00 O ATOM 1090 CB GLU A 73 4.556 2.146 -0.518 1.00 0.00 C ATOM 1091 CG GLU A 73 5.109 2.896 -1.731 1.00 0.00 C ATOM 1092 CD GLU A 73 6.576 3.276 -1.518 1.00 0.00 C ATOM 1093 OE1 GLU A 73 7.050 3.091 -0.377 1.00 0.00 O ATOM 1094 OE2 GLU A 73 7.190 3.743 -2.502 1.00 0.00 O ATOM 0 H GLU A 73 2.296 3.011 0.035 1.00 0.00 H new ATOM 0 HA GLU A 73 3.209 1.348 -1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.357 2.850 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.302 1.442 -0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 73 5.016 2.274 -2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.519 3.795 -1.908 1.00 0.00 H new ATOM 1101 N ASN A 74 3.509 -0.130 0.974 1.00 0.00 N ATOM 1102 CA ASN A 74 3.561 -1.426 1.629 1.00 0.00 C ATOM 1103 C ASN A 74 2.499 -2.344 1.021 1.00 0.00 C ATOM 1104 O ASN A 74 2.756 -3.522 0.778 1.00 0.00 O ATOM 1105 CB ASN A 74 3.275 -1.298 3.126 1.00 0.00 C ATOM 1106 CG ASN A 74 4.476 -1.755 3.956 1.00 0.00 C ATOM 1107 OD1 ASN A 74 4.627 -2.920 4.287 1.00 0.00 O ATOM 1108 ND2 ASN A 74 5.319 -0.777 4.272 1.00 0.00 N ATOM 0 H ASN A 74 3.644 0.668 1.595 1.00 0.00 H new ATOM 0 HA ASN A 74 4.561 -1.836 1.487 1.00 0.00 H new ATOM 0 HB2 ASN A 74 3.035 -0.262 3.367 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.401 -1.896 3.385 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.152 -0.980 4.824 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.133 0.177 3.963 1.00 0.00 H new ATOM 1115 N ILE A 75 1.327 -1.769 0.793 1.00 0.00 N ATOM 1116 CA ILE A 75 0.224 -2.520 0.218 1.00 0.00 C ATOM 1117 C ILE A 75 0.578 -2.920 -1.216 1.00 0.00 C ATOM 1118 O ILE A 75 0.682 -4.106 -1.526 1.00 0.00 O ATOM 1119 CB ILE A 75 -1.080 -1.729 0.331 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.631 -1.781 1.758 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -2.106 -2.211 -0.697 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.788 -0.796 1.935 1.00 0.00 C ATOM 0 H ILE A 75 1.117 -0.792 0.996 1.00 0.00 H new ATOM 0 HA ILE A 75 0.060 -3.442 0.776 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.866 -0.684 0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.971 -2.792 1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.837 -1.546 2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -3.024 -1.632 -0.594 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.704 -2.079 -1.702 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.322 -3.266 -0.528 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -3.161 -0.853 2.958 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.438 0.216 1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.590 -1.048 1.241 1.00 0.00 H new ATOM 1134 N LYS A 76 0.753 -1.908 -2.053 1.00 0.00 N ATOM 1135 CA LYS A 76 1.093 -2.139 -3.446 1.00 0.00 C ATOM 1136 C LYS A 76 2.219 -3.172 -3.528 1.00 0.00 C ATOM 1137 O LYS A 76 2.115 -4.152 -4.263 1.00 0.00 O ATOM 1138 CB LYS A 76 1.419 -0.817 -4.145 1.00 0.00 C ATOM 1139 CG LYS A 76 0.217 -0.307 -4.942 1.00 0.00 C ATOM 1140 CD LYS A 76 0.601 -0.035 -6.398 1.00 0.00 C ATOM 1141 CE LYS A 76 1.317 1.311 -6.533 1.00 0.00 C ATOM 1142 NZ LYS A 76 2.135 1.341 -7.766 1.00 0.00 N ATOM 0 H LYS A 76 0.666 -0.926 -1.793 1.00 0.00 H new ATOM 0 HA LYS A 76 0.240 -2.554 -3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.711 -0.072 -3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.270 -0.954 -4.812 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.587 -1.042 -4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.165 0.606 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.247 -0.833 -6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.293 -0.039 -7.021 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.585 2.118 -6.555 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.952 1.481 -5.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 2.614 2.261 -7.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.846 0.583 -7.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.521 1.201 -8.594 1.00 0.00 H new ATOM 1156 N LYS A 77 3.269 -2.917 -2.761 1.00 0.00 N ATOM 1157 CA LYS A 77 4.413 -3.812 -2.737 1.00 0.00 C ATOM 1158 C LYS A 77 3.942 -5.226 -2.390 1.00 0.00 C ATOM 1159 O LYS A 77 4.535 -6.208 -2.834 1.00 0.00 O ATOM 1160 CB LYS A 77 5.494 -3.276 -1.796 1.00 0.00 C ATOM 1161 CG LYS A 77 6.412 -2.289 -2.520 1.00 0.00 C ATOM 1162 CD LYS A 77 5.744 -0.920 -2.661 1.00 0.00 C ATOM 1163 CE LYS A 77 4.783 -0.899 -3.851 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.274 0.026 -4.897 1.00 0.00 N ATOM 0 H LYS A 77 3.351 -2.103 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 77 4.877 -3.863 -3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.027 -2.785 -0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.083 -4.105 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.347 -2.186 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.664 -2.678 -3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.201 -0.680 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.506 -0.151 -2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.683 -1.903 -4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.792 -0.590 -3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.610 0.028 -5.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.347 0.986 -4.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 6.210 -0.286 -5.225 1.00 0.00 H new ATOM 1178 N TYR A 78 2.880 -5.284 -1.600 1.00 0.00 N ATOM 1179 CA TYR A 78 2.322 -6.561 -1.189 1.00 0.00 C ATOM 1180 C TYR A 78 1.301 -7.068 -2.209 1.00 0.00 C ATOM 1181 O TYR A 78 1.055 -8.269 -2.302 1.00 0.00 O ATOM 1182 CB TYR A 78 1.611 -6.302 0.141 1.00 0.00 C ATOM 1183 CG TYR A 78 0.334 -7.122 0.334 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.411 -8.420 0.796 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.895 -6.564 0.045 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.791 -9.192 0.977 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -2.097 -7.336 0.227 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.985 -8.612 0.684 1.00 0.00 C ATOM 1189 OH TYR A 78 -3.121 -9.341 0.855 1.00 0.00 O ATOM 0 H TYR A 78 2.391 -4.467 -1.234 1.00 0.00 H new ATOM 0 HA TYR A 78 3.107 -7.313 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.299 -6.522 0.958 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.364 -5.243 0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.373 -8.857 1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.955 -5.548 -0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.745 -10.209 1.337 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -3.065 -6.911 0.006 1.00 0.00 H new ATOM 0 HH TYR A 78 -3.898 -8.798 0.607 1.00 0.00 H new ATOM 1199 N LEU A 79 0.735 -6.126 -2.950 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.253 -6.462 -3.960 1.00 0.00 C ATOM 1201 C LEU A 79 0.459 -6.968 -5.216 1.00 0.00 C ATOM 1202 O LEU A 79 0.008 -7.922 -5.848 1.00 0.00 O ATOM 1203 CB LEU A 79 -1.183 -5.274 -4.217 1.00 0.00 C ATOM 1204 CG LEU A 79 -2.023 -4.810 -3.025 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.825 -3.555 -3.375 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.920 -5.939 -2.514 1.00 0.00 C ATOM 0 H LEU A 79 0.942 -5.130 -2.871 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.895 -7.270 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.580 -4.433 -4.560 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.858 -5.536 -5.032 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.346 -4.544 -2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.413 -3.246 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.142 -2.753 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.492 -3.771 -4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.506 -5.583 -1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.591 -6.259 -3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.302 -6.780 -2.200 1.00 0.00 H new