USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 454 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 76 LYS NZ :NH3+ -172:sc= -0.433 (180deg=-1.3) USER MOD Set 1.2: A 118 TYR OH : rot 130:sc= 0.897 USER MOD Single : A 72 LYS NZ :NH3+ -110:sc= -0.413 (180deg=-1.56!) USER MOD Single : A 77 LYS NZ :NH3+ -178:sc= 1.04 (180deg=0.958) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0143) USER MOD Single : A 83 MET CE :methyl -165:sc= -0.0568 (180deg=-0.426) USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 132:sc= -1.37! (180deg=-3.36!) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 94 GLN :FLIP amide:sc= -0.0418 F(o=-3.6!,f=-0.042) USER MOD Single : A 95 LYS NZ :NH3+ -141:sc= 0.0768 (180deg=-0.701!) USER MOD Single : A 99 LYS NZ :NH3+ -132:sc= -0.438! (180deg=-2.41!) USER MOD Single : A 101 TYR OH : rot 180:sc= 0 USER MOD Single : A 102 THR OG1 : rot 66:sc= 0.0526 USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 GLN : amide:sc= -0.355 K(o=-0.35,f=-7.9!) USER MOD Single : A 107 SER OG : rot 87:sc= 0.62 USER MOD Single : A 111 LYS NZ :NH3+ -131:sc= 2.26 (180deg=-0.208) USER MOD Single : A 122 TYR OH : rot 180:sc= 0 USER MOD Single : A 123 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 125 TYR OH : rot 180:sc= 0 USER MOD Single : A 126 MET CE :methyl 164:sc= -0.103 (180deg=-0.432) USER MOD Single : A 127 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 TYR OH : rot 46:sc= 2.15 USER MOD Single : A 131 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 71 7.899 -7.971 0.428 1.00 0.00 N ATOM 152 CA GLU A 71 7.452 -6.573 0.470 1.00 0.00 C ATOM 153 C GLU A 71 5.959 -6.475 0.753 1.00 0.00 C ATOM 154 O GLU A 71 5.480 -5.489 1.306 1.00 0.00 O ATOM 155 CB GLU A 71 7.873 -5.791 -0.806 1.00 0.00 C ATOM 156 CG GLU A 71 7.161 -6.188 -2.116 1.00 0.00 C ATOM 157 CD GLU A 71 7.112 -7.679 -2.342 1.00 0.00 C ATOM 158 OE1 GLU A 71 8.169 -8.325 -2.338 1.00 0.00 O ATOM 159 OE2 GLU A 71 6.001 -8.223 -2.432 1.00 0.00 O ATOM 0 HA GLU A 71 7.961 -6.090 1.304 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.699 -4.729 -0.630 1.00 0.00 H new ATOM 0 HB3 GLU A 71 8.946 -5.919 -0.947 1.00 0.00 H new ATOM 0 HG2 GLU A 71 6.144 -5.796 -2.101 1.00 0.00 H new ATOM 0 HG3 GLU A 71 7.672 -5.717 -2.956 1.00 0.00 H new ATOM 166 N LYS A 72 5.249 -7.522 0.400 1.00 0.00 N ATOM 167 CA LYS A 72 3.847 -7.675 0.730 1.00 0.00 C ATOM 168 C LYS A 72 3.609 -7.554 2.253 1.00 0.00 C ATOM 169 O LYS A 72 2.582 -7.043 2.690 1.00 0.00 O ATOM 170 CB LYS A 72 3.296 -9.022 0.210 1.00 0.00 C ATOM 171 CG LYS A 72 4.161 -10.250 0.525 1.00 0.00 C ATOM 172 CD LYS A 72 5.187 -10.642 -0.584 1.00 0.00 C ATOM 173 CE LYS A 72 4.559 -11.070 -1.945 1.00 0.00 C ATOM 174 NZ LYS A 72 4.093 -9.931 -2.784 1.00 0.00 N ATOM 0 H LYS A 72 5.633 -8.303 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 72 3.309 -6.866 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.304 -9.178 0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.173 -8.952 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.705 -10.064 1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 72 3.504 -11.100 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 72 5.851 -9.795 -0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 72 5.804 -11.460 -0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.295 -11.645 -2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 72 3.716 -11.734 -1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 3.054 -9.928 -2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 4.429 -9.037 -2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.471 -10.032 -3.748 1.00 0.00 H new ATOM 188 N ALA A 73 4.586 -7.978 3.049 1.00 0.00 N ATOM 189 CA ALA A 73 4.470 -7.925 4.494 1.00 0.00 C ATOM 190 C ALA A 73 4.739 -6.517 5.006 1.00 0.00 C ATOM 191 O ALA A 73 4.356 -6.173 6.135 1.00 0.00 O ATOM 192 CB ALA A 73 5.403 -8.926 5.157 1.00 0.00 C ATOM 0 H ALA A 73 5.468 -8.363 2.711 1.00 0.00 H new ATOM 0 HA ALA A 73 3.447 -8.195 4.757 1.00 0.00 H new ATOM 0 HB1 ALA A 73 5.294 -8.863 6.240 1.00 0.00 H new ATOM 0 HB2 ALA A 73 5.151 -9.933 4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 73 6.433 -8.700 4.882 1.00 0.00 H new ATOM 198 N ALA A 74 5.407 -5.717 4.193 1.00 0.00 N ATOM 199 CA ALA A 74 5.672 -4.325 4.517 1.00 0.00 C ATOM 200 C ALA A 74 4.453 -3.506 4.149 1.00 0.00 C ATOM 201 O ALA A 74 4.007 -2.652 4.915 1.00 0.00 O ATOM 202 CB ALA A 74 6.903 -3.819 3.775 1.00 0.00 C ATOM 0 H ALA A 74 5.781 -6.013 3.291 1.00 0.00 H new ATOM 0 HA ALA A 74 5.873 -4.230 5.584 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.080 -2.775 4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.770 -4.416 4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 74 6.740 -3.904 2.701 1.00 0.00 H new ATOM 208 N VAL A 75 3.897 -3.810 2.983 1.00 0.00 N ATOM 209 CA VAL A 75 2.665 -3.196 2.502 1.00 0.00 C ATOM 210 C VAL A 75 1.541 -3.405 3.504 1.00 0.00 C ATOM 211 O VAL A 75 0.817 -2.477 3.821 1.00 0.00 O ATOM 212 CB VAL A 75 2.251 -3.789 1.139 1.00 0.00 C ATOM 213 CG1 VAL A 75 0.836 -3.362 0.761 1.00 0.00 C ATOM 214 CG2 VAL A 75 3.241 -3.370 0.066 1.00 0.00 C ATOM 0 H VAL A 75 4.292 -4.495 2.339 1.00 0.00 H new ATOM 0 HA VAL A 75 2.849 -2.128 2.382 1.00 0.00 H new ATOM 0 HB VAL A 75 2.260 -4.876 1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 75 0.571 -3.794 -0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 75 0.136 -3.711 1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 75 0.789 -2.275 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 75 2.940 -3.794 -0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.259 -2.283 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.235 -3.733 0.327 1.00 0.00 H new ATOM 224 N LYS A 76 1.427 -4.625 4.033 1.00 0.00 N ATOM 225 CA LYS A 76 0.404 -4.924 5.030 1.00 0.00 C ATOM 226 C LYS A 76 0.543 -4.045 6.290 1.00 0.00 C ATOM 227 O LYS A 76 -0.431 -3.818 6.999 1.00 0.00 O ATOM 228 CB LYS A 76 0.414 -6.397 5.441 1.00 0.00 C ATOM 229 CG LYS A 76 -0.105 -7.344 4.381 1.00 0.00 C ATOM 230 CD LYS A 76 -0.180 -8.761 4.905 1.00 0.00 C ATOM 231 CE LYS A 76 -0.811 -9.705 3.888 1.00 0.00 C ATOM 232 NZ LYS A 76 -2.181 -9.269 3.504 1.00 0.00 N ATOM 0 H LYS A 76 2.026 -5.414 3.789 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.548 -4.699 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.434 -6.683 5.699 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -0.188 -6.514 6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -1.093 -7.021 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 76 0.547 -7.310 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 76 0.822 -9.111 5.153 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.761 -8.778 5.827 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.183 -9.754 2.999 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.853 -10.712 4.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -2.628 -10.003 2.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -2.750 -9.116 4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -2.124 -8.382 2.963 1.00 0.00 H new ATOM 246 N LYS A 77 1.760 -3.558 6.561 1.00 0.00 N ATOM 247 CA LYS A 77 1.992 -2.692 7.717 1.00 0.00 C ATOM 248 C LYS A 77 1.457 -1.323 7.412 1.00 0.00 C ATOM 249 O LYS A 77 0.802 -0.697 8.253 1.00 0.00 O ATOM 250 CB LYS A 77 3.478 -2.564 8.056 1.00 0.00 C ATOM 251 CG LYS A 77 4.189 -3.870 8.355 1.00 0.00 C ATOM 252 CD LYS A 77 3.621 -4.569 9.581 1.00 0.00 C ATOM 253 CE LYS A 77 4.361 -5.869 9.862 1.00 0.00 C ATOM 254 NZ LYS A 77 4.199 -6.852 8.759 1.00 0.00 N ATOM 0 H LYS A 77 2.590 -3.748 6.000 1.00 0.00 H new ATOM 0 HA LYS A 77 1.486 -3.139 8.572 1.00 0.00 H new ATOM 0 HB2 LYS A 77 3.983 -2.077 7.222 1.00 0.00 H new ATOM 0 HB3 LYS A 77 3.582 -1.907 8.919 1.00 0.00 H new ATOM 0 HG2 LYS A 77 4.108 -4.531 7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 77 5.251 -3.676 8.509 1.00 0.00 H new ATOM 0 HD2 LYS A 77 3.695 -3.910 10.446 1.00 0.00 H new ATOM 0 HD3 LYS A 77 2.562 -4.776 9.428 1.00 0.00 H new ATOM 0 HE2 LYS A 77 5.421 -5.659 10.007 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.992 -6.303 10.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.690 -7.735 9.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 3.188 -7.047 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 4.605 -6.463 7.884 1.00 0.00 H new ATOM 268 N MET A 78 1.728 -0.869 6.187 1.00 0.00 N ATOM 269 CA MET A 78 1.257 0.412 5.725 1.00 0.00 C ATOM 270 C MET A 78 -0.247 0.373 5.729 1.00 0.00 C ATOM 271 O MET A 78 -0.906 1.236 6.298 1.00 0.00 O ATOM 272 CB MET A 78 1.734 0.684 4.290 1.00 0.00 C ATOM 273 CG MET A 78 3.237 0.663 4.088 1.00 0.00 C ATOM 274 SD MET A 78 3.689 0.907 2.359 1.00 0.00 S ATOM 275 CE MET A 78 5.474 0.779 2.444 1.00 0.00 C ATOM 0 H MET A 78 2.278 -1.385 5.500 1.00 0.00 H new ATOM 0 HA MET A 78 1.643 1.197 6.375 1.00 0.00 H new ATOM 0 HB2 MET A 78 1.286 -0.058 3.630 1.00 0.00 H new ATOM 0 HB3 MET A 78 1.356 1.658 3.978 1.00 0.00 H new ATOM 0 HG2 MET A 78 3.696 1.443 4.696 1.00 0.00 H new ATOM 0 HG3 MET A 78 3.636 -0.289 4.436 1.00 0.00 H new ATOM 0 HE1 MET A 78 5.896 0.909 1.447 1.00 0.00 H new ATOM 0 HE2 MET A 78 5.863 1.552 3.107 1.00 0.00 H new ATOM 0 HE3 MET A 78 5.750 -0.202 2.830 1.00 0.00 H new ATOM 285 N ALA A 79 -0.762 -0.691 5.158 1.00 0.00 N ATOM 286 CA ALA A 79 -2.170 -0.918 5.005 1.00 0.00 C ATOM 287 C ALA A 79 -2.918 -0.844 6.320 1.00 0.00 C ATOM 288 O ALA A 79 -3.866 -0.060 6.451 1.00 0.00 O ATOM 289 CB ALA A 79 -2.420 -2.245 4.322 1.00 0.00 C ATOM 0 H ALA A 79 -0.189 -1.444 4.777 1.00 0.00 H new ATOM 0 HA ALA A 79 -2.557 -0.115 4.377 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -3.493 -2.402 4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -1.953 -2.241 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -1.995 -3.049 4.922 1.00 0.00 H new ATOM 295 N LYS A 80 -2.467 -1.604 7.314 1.00 0.00 N ATOM 296 CA LYS A 80 -3.150 -1.625 8.593 1.00 0.00 C ATOM 297 C LYS A 80 -3.071 -0.283 9.313 1.00 0.00 C ATOM 298 O LYS A 80 -3.867 0.006 10.200 1.00 0.00 O ATOM 299 CB LYS A 80 -2.740 -2.830 9.501 1.00 0.00 C ATOM 300 CG LYS A 80 -1.264 -2.938 9.962 1.00 0.00 C ATOM 301 CD LYS A 80 -0.838 -1.866 10.985 1.00 0.00 C ATOM 302 CE LYS A 80 -1.723 -1.857 12.240 1.00 0.00 C ATOM 303 NZ LYS A 80 -1.740 -3.170 12.938 1.00 0.00 N ATOM 0 H LYS A 80 -1.644 -2.203 7.256 1.00 0.00 H new ATOM 0 HA LYS A 80 -4.203 -1.791 8.364 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -3.365 -2.801 10.393 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -2.989 -3.747 8.967 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -1.103 -3.924 10.398 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -0.617 -2.867 9.088 1.00 0.00 H new ATOM 0 HD2 LYS A 80 0.198 -2.040 11.277 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -0.875 -0.884 10.513 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -1.366 -1.090 12.926 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -2.741 -1.585 11.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -2.324 -3.100 13.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -2.138 -3.894 12.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -0.770 -3.436 13.201 1.00 0.00 H new ATOM 317 N ALA A 81 -2.087 0.510 8.964 1.00 0.00 N ATOM 318 CA ALA A 81 -1.943 1.804 9.552 1.00 0.00 C ATOM 319 C ALA A 81 -2.824 2.828 8.838 1.00 0.00 C ATOM 320 O ALA A 81 -3.422 3.683 9.481 1.00 0.00 O ATOM 321 CB ALA A 81 -0.491 2.235 9.573 1.00 0.00 C ATOM 0 H ALA A 81 -1.376 0.274 8.272 1.00 0.00 H new ATOM 0 HA ALA A 81 -2.279 1.745 10.587 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.411 3.223 10.026 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.092 1.521 10.155 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -0.107 2.271 8.553 1.00 0.00 H new ATOM 327 N ILE A 82 -2.880 2.765 7.508 1.00 0.00 N ATOM 328 CA ILE A 82 -3.732 3.680 6.713 1.00 0.00 C ATOM 329 C ILE A 82 -5.217 3.415 7.008 1.00 0.00 C ATOM 330 O ILE A 82 -6.021 4.340 7.113 1.00 0.00 O ATOM 331 CB ILE A 82 -3.456 3.583 5.141 1.00 0.00 C ATOM 332 CG1 ILE A 82 -2.268 4.456 4.695 1.00 0.00 C ATOM 333 CG2 ILE A 82 -4.687 3.929 4.299 1.00 0.00 C ATOM 334 CD1 ILE A 82 -0.925 4.047 5.215 1.00 0.00 C ATOM 0 H ILE A 82 -2.351 2.095 6.950 1.00 0.00 H new ATOM 0 HA ILE A 82 -3.472 4.694 7.017 1.00 0.00 H new ATOM 0 HB ILE A 82 -3.204 2.537 4.965 1.00 0.00 H new ATOM 0 HG12 ILE A 82 -2.230 4.455 3.606 1.00 0.00 H new ATOM 0 HG13 ILE A 82 -2.459 5.483 5.006 1.00 0.00 H new ATOM 0 HG21 ILE A 82 -4.439 3.846 3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 82 -5.497 3.239 4.537 1.00 0.00 H new ATOM 0 HG23 ILE A 82 -5.003 4.949 4.519 1.00 0.00 H new ATOM 0 HD11 ILE A 82 -0.165 4.731 4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 82 -0.932 4.078 6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 82 -0.699 3.034 4.882 1.00 0.00 H new ATOM 346 N MET A 83 -5.561 2.141 7.186 1.00 0.00 N ATOM 347 CA MET A 83 -6.944 1.757 7.466 1.00 0.00 C ATOM 348 C MET A 83 -7.363 2.207 8.865 1.00 0.00 C ATOM 349 O MET A 83 -8.551 2.197 9.197 1.00 0.00 O ATOM 350 CB MET A 83 -7.166 0.244 7.302 1.00 0.00 C ATOM 351 CG MET A 83 -6.517 -0.609 8.373 1.00 0.00 C ATOM 352 SD MET A 83 -6.626 -2.379 8.024 1.00 0.00 S ATOM 353 CE MET A 83 -8.396 -2.617 7.997 1.00 0.00 C ATOM 0 H MET A 83 -4.906 1.361 7.142 1.00 0.00 H new ATOM 0 HA MET A 83 -7.571 2.264 6.732 1.00 0.00 H new ATOM 0 HB2 MET A 83 -8.238 0.046 7.298 1.00 0.00 H new ATOM 0 HB3 MET A 83 -6.782 -0.063 6.329 1.00 0.00 H new ATOM 0 HG2 MET A 83 -5.469 -0.327 8.470 1.00 0.00 H new ATOM 0 HG3 MET A 83 -6.992 -0.403 9.332 1.00 0.00 H new ATOM 0 HE1 MET A 83 -8.621 -3.682 8.060 1.00 0.00 H new ATOM 0 HE2 MET A 83 -8.846 -2.100 8.845 1.00 0.00 H new ATOM 0 HE3 MET A 83 -8.803 -2.215 7.069 1.00 0.00 H new ATOM 363 N ALA A 84 -6.390 2.592 9.674 1.00 0.00 N ATOM 364 CA ALA A 84 -6.653 3.089 10.998 1.00 0.00 C ATOM 365 C ALA A 84 -6.696 4.617 10.974 1.00 0.00 C ATOM 366 O ALA A 84 -7.759 5.222 11.206 1.00 0.00 O ATOM 367 CB ALA A 84 -5.595 2.591 11.975 1.00 0.00 C ATOM 0 H ALA A 84 -5.401 2.566 9.425 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.621 2.716 11.334 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -5.810 2.977 12.972 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -5.605 1.501 11.998 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -4.612 2.938 11.655 1.00 0.00 H new ATOM 373 N ASP A 85 -5.587 5.245 10.607 1.00 0.00 N ATOM 374 CA ASP A 85 -5.541 6.697 10.574 1.00 0.00 C ATOM 375 C ASP A 85 -5.321 7.186 9.152 1.00 0.00 C ATOM 376 O ASP A 85 -4.451 6.661 8.417 1.00 0.00 O ATOM 377 CB ASP A 85 -4.476 7.312 11.540 1.00 0.00 C ATOM 378 CG ASP A 85 -3.094 7.521 10.942 1.00 0.00 C ATOM 379 OD1 ASP A 85 -2.886 8.481 10.143 1.00 0.00 O ATOM 380 OD2 ASP A 85 -2.200 6.721 11.227 1.00 0.00 O ATOM 0 H ASP A 85 -4.722 4.780 10.333 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.510 7.044 10.934 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -4.847 8.272 11.898 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -4.382 6.662 12.410 1.00 0.00 H new ATOM 385 N PRO A 86 -6.119 8.165 8.720 1.00 0.00 N ATOM 386 CA PRO A 86 -5.988 8.760 7.408 1.00 0.00 C ATOM 387 C PRO A 86 -5.126 10.032 7.440 1.00 0.00 C ATOM 388 O PRO A 86 -5.026 10.740 6.447 1.00 0.00 O ATOM 389 CB PRO A 86 -7.434 9.120 7.086 1.00 0.00 C ATOM 390 CG PRO A 86 -8.016 9.527 8.404 1.00 0.00 C ATOM 391 CD PRO A 86 -7.252 8.763 9.467 1.00 0.00 C ATOM 0 HA PRO A 86 -5.506 8.102 6.685 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -7.490 9.930 6.359 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -7.970 8.272 6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -7.920 10.602 8.555 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -9.080 9.293 8.447 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -6.904 9.422 10.263 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -7.872 7.998 9.935 1.00 0.00 H new ATOM 399 N SER A 87 -4.479 10.278 8.562 1.00 0.00 N ATOM 400 CA SER A 87 -3.733 11.494 8.766 1.00 0.00 C ATOM 401 C SER A 87 -2.394 11.418 8.035 1.00 0.00 C ATOM 402 O SER A 87 -2.054 12.283 7.237 1.00 0.00 O ATOM 403 CB SER A 87 -3.520 11.689 10.266 1.00 0.00 C ATOM 404 OG SER A 87 -4.753 11.534 10.970 1.00 0.00 O ATOM 0 H SER A 87 -4.458 9.637 9.355 1.00 0.00 H new ATOM 0 HA SER A 87 -4.286 12.343 8.365 1.00 0.00 H new ATOM 0 HB2 SER A 87 -2.791 10.966 10.633 1.00 0.00 H new ATOM 0 HB3 SER A 87 -3.108 12.680 10.455 1.00 0.00 H new ATOM 0 HG SER A 87 -4.600 11.660 11.930 1.00 0.00 H new ATOM 410 N LYS A 88 -1.656 10.355 8.276 1.00 0.00 N ATOM 411 CA LYS A 88 -0.370 10.165 7.609 1.00 0.00 C ATOM 412 C LYS A 88 -0.560 9.463 6.274 1.00 0.00 C ATOM 413 O LYS A 88 0.374 9.299 5.499 1.00 0.00 O ATOM 414 CB LYS A 88 0.642 9.418 8.528 1.00 0.00 C ATOM 415 CG LYS A 88 0.198 8.042 9.064 1.00 0.00 C ATOM 416 CD LYS A 88 0.178 6.947 7.991 1.00 0.00 C ATOM 417 CE LYS A 88 -0.348 5.660 8.534 1.00 0.00 C ATOM 418 NZ LYS A 88 -1.757 5.791 8.904 1.00 0.00 N ATOM 0 H LYS A 88 -1.915 9.610 8.923 1.00 0.00 H new ATOM 0 HA LYS A 88 0.060 11.146 7.406 1.00 0.00 H new ATOM 0 HB2 LYS A 88 1.572 9.285 7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 88 0.867 10.060 9.380 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.869 7.740 9.868 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -0.798 8.134 9.498 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -0.439 7.269 7.152 1.00 0.00 H new ATOM 0 HD3 LYS A 88 1.186 6.796 7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 88 -0.234 4.872 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.235 5.362 9.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 -2.295 4.991 8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 -1.845 5.793 9.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 -2.135 6.682 8.523 1.00 0.00 H new ATOM 432 N ALA A 89 -1.789 9.036 6.044 1.00 0.00 N ATOM 433 CA ALA A 89 -2.149 8.210 4.908 1.00 0.00 C ATOM 434 C ALA A 89 -1.754 8.797 3.567 1.00 0.00 C ATOM 435 O ALA A 89 -1.191 8.086 2.745 1.00 0.00 O ATOM 436 CB ALA A 89 -3.622 7.873 4.934 1.00 0.00 C ATOM 0 H ALA A 89 -2.577 9.258 6.652 1.00 0.00 H new ATOM 0 HA ALA A 89 -1.567 7.294 5.013 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.869 7.253 4.072 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.855 7.330 5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.206 8.792 4.898 1.00 0.00 H new ATOM 442 N ASP A 90 -1.999 10.085 3.359 1.00 0.00 N ATOM 443 CA ASP A 90 -1.727 10.691 2.044 1.00 0.00 C ATOM 444 C ASP A 90 -0.247 10.701 1.690 1.00 0.00 C ATOM 445 O ASP A 90 0.122 10.456 0.540 1.00 0.00 O ATOM 446 CB ASP A 90 -2.359 12.065 1.870 1.00 0.00 C ATOM 447 CG ASP A 90 -2.092 12.626 0.480 1.00 0.00 C ATOM 448 OD1 ASP A 90 -2.538 11.998 -0.524 1.00 0.00 O ATOM 449 OD2 ASP A 90 -1.451 13.669 0.387 1.00 0.00 O ATOM 0 H ASP A 90 -2.376 10.724 4.059 1.00 0.00 H new ATOM 0 HA ASP A 90 -2.218 10.035 1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -3.434 11.997 2.036 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -1.963 12.747 2.622 1.00 0.00 H new ATOM 454 N ASP A 91 0.614 10.883 2.687 1.00 0.00 N ATOM 455 CA ASP A 91 2.059 10.823 2.432 1.00 0.00 C ATOM 456 C ASP A 91 2.426 9.458 1.890 1.00 0.00 C ATOM 457 O ASP A 91 3.201 9.338 0.939 1.00 0.00 O ATOM 458 CB ASP A 91 2.902 11.114 3.680 1.00 0.00 C ATOM 459 CG ASP A 91 4.394 10.916 3.401 1.00 0.00 C ATOM 460 OD1 ASP A 91 5.049 11.830 2.869 1.00 0.00 O ATOM 461 OD2 ASP A 91 4.933 9.812 3.657 1.00 0.00 O ATOM 0 H ASP A 91 0.352 11.069 3.655 1.00 0.00 H new ATOM 0 HA ASP A 91 2.282 11.601 1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 91 2.724 12.137 4.011 1.00 0.00 H new ATOM 0 HB3 ASP A 91 2.591 10.457 4.493 1.00 0.00 H new ATOM 466 N VAL A 92 1.779 8.433 2.428 1.00 0.00 N ATOM 467 CA VAL A 92 2.049 7.075 2.026 1.00 0.00 C ATOM 468 C VAL A 92 1.408 6.820 0.657 1.00 0.00 C ATOM 469 O VAL A 92 1.899 6.027 -0.134 1.00 0.00 O ATOM 470 CB VAL A 92 1.543 6.051 3.080 1.00 0.00 C ATOM 471 CG1 VAL A 92 1.938 4.628 2.699 1.00 0.00 C ATOM 472 CG2 VAL A 92 2.087 6.397 4.462 1.00 0.00 C ATOM 0 H VAL A 92 1.061 8.526 3.147 1.00 0.00 H new ATOM 0 HA VAL A 92 3.128 6.940 1.952 1.00 0.00 H new ATOM 0 HB VAL A 92 0.455 6.106 3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 92 1.571 3.934 3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 92 1.502 4.376 1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 92 3.024 4.556 2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 92 1.723 5.670 5.189 1.00 0.00 H new ATOM 0 HG22 VAL A 92 3.177 6.374 4.440 1.00 0.00 H new ATOM 0 HG23 VAL A 92 1.750 7.394 4.746 1.00 0.00 H new ATOM 482 N TYR A 93 0.332 7.539 0.373 1.00 0.00 N ATOM 483 CA TYR A 93 -0.306 7.476 -0.930 1.00 0.00 C ATOM 484 C TYR A 93 0.664 7.988 -1.979 1.00 0.00 C ATOM 485 O TYR A 93 0.859 7.360 -3.020 1.00 0.00 O ATOM 486 CB TYR A 93 -1.603 8.300 -0.980 1.00 0.00 C ATOM 487 CG TYR A 93 -2.732 7.821 -0.098 1.00 0.00 C ATOM 488 CD1 TYR A 93 -2.777 6.525 0.388 1.00 0.00 C ATOM 489 CD2 TYR A 93 -3.753 8.684 0.255 1.00 0.00 C ATOM 490 CE1 TYR A 93 -3.803 6.105 1.195 1.00 0.00 C ATOM 491 CE2 TYR A 93 -4.784 8.275 1.064 1.00 0.00 C ATOM 492 CZ TYR A 93 -4.807 6.986 1.534 1.00 0.00 C ATOM 493 OH TYR A 93 -5.838 6.576 2.344 1.00 0.00 O ATOM 0 H TYR A 93 -0.118 8.175 1.032 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.572 6.437 -1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -1.367 9.328 -0.706 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -1.958 8.319 -2.011 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.990 5.833 0.127 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -3.739 9.699 -0.113 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.824 5.090 1.563 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -5.572 8.964 1.329 1.00 0.00 H new ATOM 0 HH TYR A 93 -6.459 7.321 2.485 1.00 0.00 H new ATOM 503 N GLN A 94 1.314 9.113 -1.681 1.00 0.00 N ATOM 504 CA GLN A 94 2.312 9.649 -2.587 1.00 0.00 C ATOM 505 C GLN A 94 3.517 8.743 -2.648 1.00 0.00 C ATOM 506 O GLN A 94 4.077 8.541 -3.716 1.00 0.00 O ATOM 507 CB GLN A 94 2.719 11.101 -2.282 1.00 0.00 C ATOM 508 CG GLN A 94 1.991 12.162 -3.129 1.00 0.00 C ATOM 509 CD GLN A 94 0.552 12.492 -2.722 1.00 0.00 C ATOM 510 OE1 GLN A 94 -0.150 11.569 -2.123 1.00 0.00 O flip ATOM 511 NE2 GLN A 94 0.100 13.599 -2.959 1.00 0.00 N flip ATOM 0 H GLN A 94 1.166 9.659 -0.832 1.00 0.00 H new ATOM 0 HA GLN A 94 1.841 9.682 -3.569 1.00 0.00 H new ATOM 0 HB2 GLN A 94 2.530 11.304 -1.228 1.00 0.00 H new ATOM 0 HB3 GLN A 94 3.793 11.204 -2.439 1.00 0.00 H new ATOM 0 HG2 GLN A 94 2.574 13.082 -3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 94 1.984 11.825 -4.165 1.00 0.00 H new ATOM 0 HE21 GLN A 94 0.678 14.296 -3.429 1.00 0.00 H new ATOM 0 HE22 GLN A 94 -0.856 13.828 -2.687 1.00 0.00 H new ATOM 520 N LYS A 95 3.873 8.154 -1.502 1.00 0.00 N ATOM 521 CA LYS A 95 4.964 7.173 -1.412 1.00 0.00 C ATOM 522 C LYS A 95 4.745 6.024 -2.339 1.00 0.00 C ATOM 523 O LYS A 95 5.680 5.454 -2.845 1.00 0.00 O ATOM 524 CB LYS A 95 5.119 6.616 0.000 1.00 0.00 C ATOM 525 CG LYS A 95 5.727 7.560 1.003 1.00 0.00 C ATOM 526 CD LYS A 95 7.079 8.033 0.532 1.00 0.00 C ATOM 527 CE LYS A 95 7.753 8.920 1.569 1.00 0.00 C ATOM 528 NZ LYS A 95 6.911 10.082 1.940 1.00 0.00 N ATOM 0 H LYS A 95 3.415 8.342 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 95 5.870 7.711 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 95 4.137 6.311 0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 95 5.734 5.718 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 95 5.068 8.415 1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 95 5.825 7.061 1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 95 7.713 7.172 0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 95 6.968 8.584 -0.402 1.00 0.00 H new ATOM 0 HE2 LYS A 95 7.972 8.332 2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 95 8.707 9.274 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 7.512 10.923 2.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 6.213 10.258 1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 6.417 9.882 2.833 1.00 0.00 H new ATOM 542 N TRP A 96 3.514 5.691 -2.568 1.00 0.00 N ATOM 543 CA TRP A 96 3.219 4.605 -3.435 1.00 0.00 C ATOM 544 C TRP A 96 3.565 4.899 -4.883 1.00 0.00 C ATOM 545 O TRP A 96 4.110 4.059 -5.560 1.00 0.00 O ATOM 546 CB TRP A 96 1.818 4.051 -3.205 1.00 0.00 C ATOM 547 CG TRP A 96 1.830 2.949 -2.184 1.00 0.00 C ATOM 548 CD1 TRP A 96 2.391 2.966 -0.928 1.00 0.00 C ATOM 549 CD2 TRP A 96 1.276 1.652 -2.350 1.00 0.00 C ATOM 550 NE1 TRP A 96 2.236 1.734 -0.330 1.00 0.00 N ATOM 551 CE2 TRP A 96 1.553 0.924 -1.180 1.00 0.00 C ATOM 552 CE3 TRP A 96 0.574 1.028 -3.385 1.00 0.00 C ATOM 553 CZ2 TRP A 96 1.166 -0.376 -1.022 1.00 0.00 C ATOM 554 CZ3 TRP A 96 0.188 -0.276 -3.220 1.00 0.00 C ATOM 555 CH2 TRP A 96 0.488 -0.964 -2.047 1.00 0.00 C ATOM 0 H TRP A 96 2.701 6.157 -2.165 1.00 0.00 H new ATOM 0 HA TRP A 96 3.886 3.785 -3.169 1.00 0.00 H new ATOM 0 HB2 TRP A 96 1.158 4.852 -2.872 1.00 0.00 H new ATOM 0 HB3 TRP A 96 1.414 3.675 -4.145 1.00 0.00 H new ATOM 0 HD1 TRP A 96 2.880 3.817 -0.478 1.00 0.00 H new ATOM 0 HE1 TRP A 96 2.577 1.474 0.596 1.00 0.00 H new ATOM 0 HE3 TRP A 96 0.341 1.562 -4.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 1.390 -0.919 -0.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -0.355 -0.776 -4.008 1.00 0.00 H new ATOM 0 HH2 TRP A 96 0.174 -1.993 -1.947 1.00 0.00 H new ATOM 566 N ALA A 97 3.351 6.109 -5.323 1.00 0.00 N ATOM 567 CA ALA A 97 3.725 6.463 -6.688 1.00 0.00 C ATOM 568 C ALA A 97 5.225 6.735 -6.738 1.00 0.00 C ATOM 569 O ALA A 97 5.905 6.418 -7.710 1.00 0.00 O ATOM 570 CB ALA A 97 2.949 7.673 -7.164 1.00 0.00 C ATOM 0 H ALA A 97 2.929 6.861 -4.778 1.00 0.00 H new ATOM 0 HA ALA A 97 3.483 5.634 -7.352 1.00 0.00 H new ATOM 0 HB1 ALA A 97 3.246 7.917 -8.184 1.00 0.00 H new ATOM 0 HB2 ALA A 97 1.882 7.454 -7.139 1.00 0.00 H new ATOM 0 HB3 ALA A 97 3.161 8.520 -6.512 1.00 0.00 H new ATOM 576 N ASP A 98 5.717 7.260 -5.639 1.00 0.00 N ATOM 577 CA ASP A 98 7.127 7.624 -5.434 1.00 0.00 C ATOM 578 C ASP A 98 8.036 6.377 -5.324 1.00 0.00 C ATOM 579 O ASP A 98 9.258 6.434 -5.546 1.00 0.00 O ATOM 580 CB ASP A 98 7.210 8.548 -4.179 1.00 0.00 C ATOM 581 CG ASP A 98 8.429 8.352 -3.307 1.00 0.00 C ATOM 582 OD1 ASP A 98 9.489 8.917 -3.574 1.00 0.00 O ATOM 583 OD2 ASP A 98 8.351 7.572 -2.325 1.00 0.00 O ATOM 0 H ASP A 98 5.136 7.458 -4.825 1.00 0.00 H new ATOM 0 HA ASP A 98 7.502 8.168 -6.301 1.00 0.00 H new ATOM 0 HB2 ASP A 98 7.185 9.586 -4.511 1.00 0.00 H new ATOM 0 HB3 ASP A 98 6.320 8.387 -3.571 1.00 0.00 H new ATOM 588 N LYS A 99 7.453 5.263 -4.962 1.00 0.00 N ATOM 589 CA LYS A 99 8.192 4.019 -4.854 1.00 0.00 C ATOM 590 C LYS A 99 7.907 3.047 -5.979 1.00 0.00 C ATOM 591 O LYS A 99 8.398 1.924 -5.969 1.00 0.00 O ATOM 592 CB LYS A 99 8.009 3.396 -3.479 1.00 0.00 C ATOM 593 CG LYS A 99 8.675 4.214 -2.406 1.00 0.00 C ATOM 594 CD LYS A 99 10.204 4.091 -2.516 1.00 0.00 C ATOM 595 CE LYS A 99 10.936 5.335 -2.038 1.00 0.00 C ATOM 596 NZ LYS A 99 10.654 6.495 -2.911 1.00 0.00 N ATOM 0 H LYS A 99 6.462 5.186 -4.734 1.00 0.00 H new ATOM 0 HA LYS A 99 9.247 4.270 -4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 99 6.945 3.304 -3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 99 8.423 2.388 -3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 99 8.379 5.259 -2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 99 8.345 3.876 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 99 10.537 3.233 -1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 99 10.473 3.894 -3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 99 10.636 5.565 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 99 12.009 5.143 -2.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 11.547 6.967 -3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 10.180 6.170 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 10.037 7.165 -2.409 1.00 0.00 H new ATOM 610 N GLY A 100 7.123 3.472 -6.940 1.00 0.00 N ATOM 611 CA GLY A 100 6.870 2.637 -8.098 1.00 0.00 C ATOM 612 C GLY A 100 5.659 1.741 -7.953 1.00 0.00 C ATOM 613 O GLY A 100 5.271 1.060 -8.914 1.00 0.00 O ATOM 0 H GLY A 100 6.653 4.377 -6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 100 6.736 3.275 -8.972 1.00 0.00 H new ATOM 0 HA3 GLY A 100 7.747 2.018 -8.287 1.00 0.00 H new ATOM 617 N TYR A 101 5.060 1.725 -6.769 1.00 0.00 N ATOM 618 CA TYR A 101 3.852 0.927 -6.549 1.00 0.00 C ATOM 619 C TYR A 101 2.732 1.401 -7.473 1.00 0.00 C ATOM 620 O TYR A 101 2.501 2.613 -7.618 1.00 0.00 O ATOM 621 CB TYR A 101 3.372 1.026 -5.114 1.00 0.00 C ATOM 622 CG TYR A 101 4.251 0.371 -4.089 1.00 0.00 C ATOM 623 CD1 TYR A 101 5.333 1.034 -3.554 1.00 0.00 C ATOM 624 CD2 TYR A 101 3.979 -0.909 -3.644 1.00 0.00 C ATOM 625 CE1 TYR A 101 6.132 0.441 -2.604 1.00 0.00 C ATOM 626 CE2 TYR A 101 4.770 -1.514 -2.697 1.00 0.00 C ATOM 627 CZ TYR A 101 5.848 -0.836 -2.178 1.00 0.00 C ATOM 628 OH TYR A 101 6.643 -1.438 -1.227 1.00 0.00 O ATOM 0 H TYR A 101 5.382 2.247 -5.954 1.00 0.00 H new ATOM 0 HA TYR A 101 4.106 -0.111 -6.765 1.00 0.00 H new ATOM 0 HB2 TYR A 101 3.268 2.080 -4.857 1.00 0.00 H new ATOM 0 HB3 TYR A 101 2.378 0.583 -5.051 1.00 0.00 H new ATOM 0 HD1 TYR A 101 5.558 2.037 -3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 101 3.131 -1.442 -4.047 1.00 0.00 H new ATOM 0 HE1 TYR A 101 6.977 0.975 -2.195 1.00 0.00 H new ATOM 0 HE2 TYR A 101 4.546 -2.516 -2.362 1.00 0.00 H new ATOM 0 HH TYR A 101 6.303 -2.338 -1.038 1.00 0.00 H new ATOM 638 N THR A 102 2.044 0.481 -8.101 1.00 0.00 N ATOM 639 CA THR A 102 1.003 0.854 -9.018 1.00 0.00 C ATOM 640 C THR A 102 -0.357 0.168 -8.732 1.00 0.00 C ATOM 641 O THR A 102 -0.621 -0.943 -9.195 1.00 0.00 O ATOM 642 CB THR A 102 1.454 0.668 -10.489 1.00 0.00 C ATOM 643 OG1 THR A 102 2.640 1.455 -10.708 1.00 0.00 O ATOM 644 CG2 THR A 102 0.373 1.135 -11.465 1.00 0.00 C ATOM 0 H THR A 102 2.186 -0.523 -7.994 1.00 0.00 H new ATOM 0 HA THR A 102 0.824 1.917 -8.855 1.00 0.00 H new ATOM 0 HB THR A 102 1.644 -0.391 -10.662 1.00 0.00 H new ATOM 0 HG1 THR A 102 3.374 1.098 -10.166 1.00 0.00 H new ATOM 0 HG21 THR A 102 0.720 0.991 -12.488 1.00 0.00 H new ATOM 0 HG22 THR A 102 -0.536 0.555 -11.305 1.00 0.00 H new ATOM 0 HG23 THR A 102 0.164 2.192 -11.298 1.00 0.00 H new ATOM 652 N LEU A 103 -1.147 0.849 -7.887 1.00 0.00 N ATOM 653 CA LEU A 103 -2.558 0.560 -7.514 1.00 0.00 C ATOM 654 C LEU A 103 -2.984 -0.916 -7.496 1.00 0.00 C ATOM 655 O LEU A 103 -3.043 -1.522 -6.447 1.00 0.00 O ATOM 656 CB LEU A 103 -3.544 1.415 -8.329 1.00 0.00 C ATOM 657 CG LEU A 103 -5.034 1.205 -8.010 1.00 0.00 C ATOM 658 CD1 LEU A 103 -5.307 1.462 -6.538 1.00 0.00 C ATOM 659 CD2 LEU A 103 -5.905 2.097 -8.880 1.00 0.00 C ATOM 0 H LEU A 103 -0.799 1.679 -7.406 1.00 0.00 H new ATOM 0 HA LEU A 103 -2.599 0.848 -6.464 1.00 0.00 H new ATOM 0 HB2 LEU A 103 -3.302 2.466 -8.170 1.00 0.00 H new ATOM 0 HB3 LEU A 103 -3.386 1.209 -9.388 1.00 0.00 H new ATOM 0 HG LEU A 103 -5.285 0.167 -8.230 1.00 0.00 H new ATOM 0 HD11 LEU A 103 -6.366 1.308 -6.332 1.00 0.00 H new ATOM 0 HD12 LEU A 103 -4.716 0.774 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 103 -5.035 2.488 -6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 103 -6.954 1.931 -8.636 1.00 0.00 H new ATOM 0 HD22 LEU A 103 -5.652 3.141 -8.699 1.00 0.00 H new ATOM 0 HD23 LEU A 103 -5.735 1.859 -9.930 1.00 0.00 H new ATOM 671 N THR A 104 -3.267 -1.474 -8.672 1.00 0.00 N ATOM 672 CA THR A 104 -3.772 -2.836 -8.815 1.00 0.00 C ATOM 673 C THR A 104 -2.793 -3.873 -8.218 1.00 0.00 C ATOM 674 O THR A 104 -3.196 -4.957 -7.795 1.00 0.00 O ATOM 675 CB THR A 104 -4.105 -3.150 -10.312 1.00 0.00 C ATOM 676 OG1 THR A 104 -4.660 -4.461 -10.451 1.00 0.00 O ATOM 677 CG2 THR A 104 -2.870 -3.006 -11.204 1.00 0.00 C ATOM 0 H THR A 104 -3.150 -0.987 -9.561 1.00 0.00 H new ATOM 0 HA THR A 104 -4.698 -2.911 -8.245 1.00 0.00 H new ATOM 0 HB THR A 104 -4.847 -2.420 -10.636 1.00 0.00 H new ATOM 0 HG1 THR A 104 -4.861 -4.633 -11.395 1.00 0.00 H new ATOM 0 HG21 THR A 104 -3.138 -3.231 -12.236 1.00 0.00 H new ATOM 0 HG22 THR A 104 -2.493 -1.985 -11.142 1.00 0.00 H new ATOM 0 HG23 THR A 104 -2.097 -3.699 -10.870 1.00 0.00 H new ATOM 685 N GLN A 105 -1.532 -3.480 -8.114 1.00 0.00 N ATOM 686 CA GLN A 105 -0.462 -4.284 -7.540 1.00 0.00 C ATOM 687 C GLN A 105 -0.754 -4.589 -6.051 1.00 0.00 C ATOM 688 O GLN A 105 -0.298 -5.598 -5.505 1.00 0.00 O ATOM 689 CB GLN A 105 0.827 -3.491 -7.704 1.00 0.00 C ATOM 690 CG GLN A 105 2.099 -4.188 -7.305 1.00 0.00 C ATOM 691 CD GLN A 105 3.289 -3.270 -7.462 1.00 0.00 C ATOM 692 OE1 GLN A 105 3.163 -2.055 -7.339 1.00 0.00 O ATOM 693 NE2 GLN A 105 4.440 -3.827 -7.723 1.00 0.00 N ATOM 0 H GLN A 105 -1.215 -2.566 -8.436 1.00 0.00 H new ATOM 0 HA GLN A 105 -0.378 -5.246 -8.045 1.00 0.00 H new ATOM 0 HB2 GLN A 105 0.914 -3.194 -8.749 1.00 0.00 H new ATOM 0 HB3 GLN A 105 0.741 -2.576 -7.118 1.00 0.00 H new ATOM 0 HG2 GLN A 105 2.026 -4.522 -6.270 1.00 0.00 H new ATOM 0 HG3 GLN A 105 2.238 -5.078 -7.918 1.00 0.00 H new ATOM 0 HE21 GLN A 105 4.506 -4.840 -7.818 1.00 0.00 H new ATOM 0 HE22 GLN A 105 5.273 -3.249 -7.832 1.00 0.00 H new ATOM 702 N LEU A 106 -1.577 -3.738 -5.430 1.00 0.00 N ATOM 703 CA LEU A 106 -1.993 -3.893 -4.035 1.00 0.00 C ATOM 704 C LEU A 106 -2.782 -5.192 -3.848 1.00 0.00 C ATOM 705 O LEU A 106 -2.835 -5.758 -2.743 1.00 0.00 O ATOM 706 CB LEU A 106 -2.859 -2.696 -3.613 1.00 0.00 C ATOM 707 CG LEU A 106 -3.387 -2.689 -2.178 1.00 0.00 C ATOM 708 CD1 LEU A 106 -2.246 -2.638 -1.186 1.00 0.00 C ATOM 709 CD2 LEU A 106 -4.320 -1.517 -1.970 1.00 0.00 C ATOM 0 H LEU A 106 -1.975 -2.917 -5.886 1.00 0.00 H new ATOM 0 HA LEU A 106 -1.101 -3.934 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 106 -2.276 -1.787 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 106 -3.713 -2.642 -4.288 1.00 0.00 H new ATOM 0 HG LEU A 106 -3.941 -3.613 -2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 106 -2.645 -2.634 -0.172 1.00 0.00 H new ATOM 0 HD12 LEU A 106 -1.607 -3.511 -1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 106 -1.662 -1.732 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 106 -4.689 -1.523 -0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 106 -3.783 -0.587 -2.157 1.00 0.00 H new ATOM 0 HD23 LEU A 106 -5.161 -1.595 -2.659 1.00 0.00 H new ATOM 721 N SER A 107 -3.351 -5.679 -4.936 1.00 0.00 N ATOM 722 CA SER A 107 -4.145 -6.873 -4.915 1.00 0.00 C ATOM 723 C SER A 107 -3.298 -8.105 -4.560 1.00 0.00 C ATOM 724 O SER A 107 -3.810 -9.056 -3.987 1.00 0.00 O ATOM 725 CB SER A 107 -4.849 -7.060 -6.252 1.00 0.00 C ATOM 726 OG SER A 107 -5.590 -5.891 -6.609 1.00 0.00 O ATOM 0 H SER A 107 -3.269 -5.249 -5.857 1.00 0.00 H new ATOM 0 HA SER A 107 -4.901 -6.765 -4.137 1.00 0.00 H new ATOM 0 HB2 SER A 107 -4.114 -7.280 -7.026 1.00 0.00 H new ATOM 0 HB3 SER A 107 -5.520 -7.917 -6.197 1.00 0.00 H new ATOM 0 HG SER A 107 -5.007 -5.269 -7.092 1.00 0.00 H new ATOM 732 N ASP A 108 -2.006 -8.081 -4.875 1.00 0.00 N ATOM 733 CA ASP A 108 -1.144 -9.204 -4.504 1.00 0.00 C ATOM 734 C ASP A 108 -0.672 -9.052 -3.078 1.00 0.00 C ATOM 735 O ASP A 108 -0.564 -10.030 -2.328 1.00 0.00 O ATOM 736 CB ASP A 108 0.069 -9.369 -5.430 1.00 0.00 C ATOM 737 CG ASP A 108 0.994 -10.484 -4.932 1.00 0.00 C ATOM 738 OD1 ASP A 108 0.592 -11.669 -4.982 1.00 0.00 O ATOM 739 OD2 ASP A 108 2.082 -10.178 -4.396 1.00 0.00 O ATOM 0 H ASP A 108 -1.541 -7.321 -5.372 1.00 0.00 H new ATOM 0 HA ASP A 108 -1.751 -10.103 -4.608 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -0.269 -9.597 -6.441 1.00 0.00 H new ATOM 0 HB3 ASP A 108 0.621 -8.430 -5.483 1.00 0.00 H new ATOM 744 N PHE A 109 -0.424 -7.835 -2.690 1.00 0.00 N ATOM 745 CA PHE A 109 0.080 -7.562 -1.359 1.00 0.00 C ATOM 746 C PHE A 109 -0.977 -7.834 -0.280 1.00 0.00 C ATOM 747 O PHE A 109 -0.691 -8.450 0.763 1.00 0.00 O ATOM 748 CB PHE A 109 0.579 -6.131 -1.250 1.00 0.00 C ATOM 749 CG PHE A 109 1.620 -5.742 -2.268 1.00 0.00 C ATOM 750 CD1 PHE A 109 2.705 -6.556 -2.531 1.00 0.00 C ATOM 751 CD2 PHE A 109 1.517 -4.549 -2.943 1.00 0.00 C ATOM 752 CE1 PHE A 109 3.659 -6.188 -3.451 1.00 0.00 C ATOM 753 CE2 PHE A 109 2.462 -4.175 -3.862 1.00 0.00 C ATOM 754 CZ PHE A 109 3.537 -4.996 -4.120 1.00 0.00 C ATOM 0 H PHE A 109 -0.560 -7.008 -3.272 1.00 0.00 H new ATOM 0 HA PHE A 109 0.915 -8.242 -1.190 1.00 0.00 H new ATOM 0 HB2 PHE A 109 -0.272 -5.457 -1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 109 0.993 -5.981 -0.253 1.00 0.00 H new ATOM 0 HD1 PHE A 109 2.805 -7.495 -2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 109 0.679 -3.897 -2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 109 4.501 -6.835 -3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 109 2.364 -3.235 -4.385 1.00 0.00 H new ATOM 0 HZ PHE A 109 4.281 -4.703 -4.846 1.00 0.00 H new ATOM 764 N LEU A 110 -2.187 -7.390 -0.515 1.00 0.00 N ATOM 765 CA LEU A 110 -3.235 -7.575 0.463 1.00 0.00 C ATOM 766 C LEU A 110 -4.156 -8.748 0.158 1.00 0.00 C ATOM 767 O LEU A 110 -4.752 -9.293 1.078 1.00 0.00 O ATOM 768 CB LEU A 110 -4.054 -6.290 0.673 1.00 0.00 C ATOM 769 CG LEU A 110 -3.352 -5.120 1.375 1.00 0.00 C ATOM 770 CD1 LEU A 110 -4.253 -3.933 1.505 1.00 0.00 C ATOM 771 CD2 LEU A 110 -2.802 -5.531 2.720 1.00 0.00 C ATOM 0 H LEU A 110 -2.471 -6.903 -1.365 1.00 0.00 H new ATOM 0 HA LEU A 110 -2.718 -7.817 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -4.395 -5.943 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -4.943 -6.546 1.249 1.00 0.00 H new ATOM 0 HG LEU A 110 -2.511 -4.828 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -3.720 -3.125 2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -4.564 -3.602 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -5.132 -4.206 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -2.312 -4.678 3.189 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -3.617 -5.876 3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -2.080 -6.336 2.587 1.00 0.00 H new ATOM 783 N LYS A 111 -4.218 -9.160 -1.113 1.00 0.00 N ATOM 784 CA LYS A 111 -5.194 -10.177 -1.596 1.00 0.00 C ATOM 785 C LYS A 111 -6.598 -9.614 -1.549 1.00 0.00 C ATOM 786 O LYS A 111 -7.600 -10.337 -1.500 1.00 0.00 O ATOM 787 CB LYS A 111 -5.083 -11.560 -0.898 1.00 0.00 C ATOM 788 CG LYS A 111 -4.245 -12.580 -1.679 1.00 0.00 C ATOM 789 CD LYS A 111 -2.792 -12.162 -1.820 1.00 0.00 C ATOM 790 CE LYS A 111 -2.057 -13.027 -2.845 1.00 0.00 C ATOM 791 NZ LYS A 111 -0.626 -12.658 -2.949 1.00 0.00 N ATOM 0 H LYS A 111 -3.600 -8.807 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 111 -4.935 -10.389 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -4.645 -11.424 0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 111 -6.085 -11.964 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 111 -4.293 -13.545 -1.175 1.00 0.00 H new ATOM 0 HG3 LYS A 111 -4.677 -12.716 -2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 111 -2.741 -11.116 -2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 111 -2.294 -12.240 -0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 111 -2.142 -14.077 -2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 111 -2.532 -12.919 -3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 -0.370 -12.538 -3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 -0.459 -11.767 -2.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 -0.042 -13.410 -2.530 1.00 0.00 H new ATOM 905 N TYR A 118 -9.294 -5.357 4.387 1.00 0.00 N ATOM 906 CA TYR A 118 -8.504 -4.238 3.824 1.00 0.00 C ATOM 907 C TYR A 118 -9.334 -3.301 2.892 1.00 0.00 C ATOM 908 O TYR A 118 -8.768 -2.623 2.042 1.00 0.00 O ATOM 909 CB TYR A 118 -7.290 -4.753 3.034 1.00 0.00 C ATOM 910 CG TYR A 118 -6.370 -5.704 3.767 1.00 0.00 C ATOM 911 CD1 TYR A 118 -5.726 -5.337 4.943 1.00 0.00 C ATOM 912 CD2 TYR A 118 -6.144 -6.972 3.268 1.00 0.00 C ATOM 913 CE1 TYR A 118 -4.877 -6.223 5.595 1.00 0.00 C ATOM 914 CE2 TYR A 118 -5.305 -7.854 3.902 1.00 0.00 C ATOM 915 CZ TYR A 118 -4.674 -7.485 5.059 1.00 0.00 C ATOM 916 OH TYR A 118 -3.808 -8.379 5.668 1.00 0.00 O ATOM 0 HA TYR A 118 -8.178 -3.659 4.688 1.00 0.00 H new ATOM 0 HB2 TYR A 118 -7.653 -5.252 2.135 1.00 0.00 H new ATOM 0 HB3 TYR A 118 -6.704 -3.894 2.707 1.00 0.00 H new ATOM 0 HD1 TYR A 118 -5.887 -4.352 5.355 1.00 0.00 H new ATOM 0 HD2 TYR A 118 -6.639 -7.277 2.358 1.00 0.00 H new ATOM 0 HE1 TYR A 118 -4.381 -5.932 6.509 1.00 0.00 H new ATOM 0 HE2 TYR A 118 -5.143 -8.838 3.488 1.00 0.00 H new ATOM 0 HH TYR A 118 -4.256 -9.243 5.782 1.00 0.00 H new ATOM 926 N ASP A 119 -10.631 -3.249 3.092 1.00 0.00 N ATOM 927 CA ASP A 119 -11.552 -2.403 2.313 1.00 0.00 C ATOM 928 C ASP A 119 -11.135 -0.919 2.279 1.00 0.00 C ATOM 929 O ASP A 119 -10.794 -0.387 1.207 1.00 0.00 O ATOM 930 CB ASP A 119 -13.009 -2.551 2.834 1.00 0.00 C ATOM 931 CG ASP A 119 -13.128 -2.609 4.364 1.00 0.00 C ATOM 932 OD1 ASP A 119 -12.568 -1.742 5.086 1.00 0.00 O ATOM 933 OD2 ASP A 119 -13.744 -3.552 4.880 1.00 0.00 O ATOM 0 H ASP A 119 -11.100 -3.799 3.812 1.00 0.00 H new ATOM 0 HA ASP A 119 -11.501 -2.761 1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 119 -13.601 -1.713 2.466 1.00 0.00 H new ATOM 0 HB3 ASP A 119 -13.443 -3.458 2.412 1.00 0.00 H new ATOM 938 N ARG A 120 -11.122 -0.286 3.444 1.00 0.00 N ATOM 939 CA ARG A 120 -10.790 1.131 3.601 1.00 0.00 C ATOM 940 C ARG A 120 -9.426 1.477 3.000 1.00 0.00 C ATOM 941 O ARG A 120 -9.275 2.499 2.340 1.00 0.00 O ATOM 942 CB ARG A 120 -10.823 1.527 5.089 1.00 0.00 C ATOM 943 CG ARG A 120 -10.634 3.021 5.341 1.00 0.00 C ATOM 944 CD ARG A 120 -10.624 3.350 6.829 1.00 0.00 C ATOM 945 NE ARG A 120 -10.558 4.808 7.069 1.00 0.00 N ATOM 946 CZ ARG A 120 -10.108 5.397 8.200 1.00 0.00 C ATOM 947 NH1 ARG A 120 -9.585 4.670 9.178 1.00 0.00 N ATOM 948 NH2 ARG A 120 -10.163 6.723 8.328 1.00 0.00 N ATOM 0 H ARG A 120 -11.346 -0.748 4.325 1.00 0.00 H new ATOM 0 HA ARG A 120 -11.543 1.699 3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 120 -11.776 1.215 5.516 1.00 0.00 H new ATOM 0 HB3 ARG A 120 -10.043 0.979 5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 120 -9.697 3.349 4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 120 -11.435 3.576 4.852 1.00 0.00 H new ATOM 0 HD2 ARG A 120 -11.521 2.945 7.297 1.00 0.00 H new ATOM 0 HD3 ARG A 120 -9.771 2.865 7.303 1.00 0.00 H new ATOM 0 HE ARG A 120 -10.879 5.420 6.319 1.00 0.00 H new ATOM 0 HH11 ARG A 120 -9.519 3.657 9.081 1.00 0.00 H new ATOM 0 HH12 ARG A 120 -9.248 5.124 10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 120 -10.544 7.293 7.573 1.00 0.00 H new ATOM 0 HH22 ARG A 120 -9.824 7.168 9.181 1.00 0.00 H new ATOM 962 N VAL A 121 -8.454 0.616 3.203 1.00 0.00 N ATOM 963 CA VAL A 121 -7.111 0.883 2.719 1.00 0.00 C ATOM 964 C VAL A 121 -7.004 0.693 1.195 1.00 0.00 C ATOM 965 O VAL A 121 -6.346 1.477 0.510 1.00 0.00 O ATOM 966 CB VAL A 121 -6.025 0.056 3.474 1.00 0.00 C ATOM 967 CG1 VAL A 121 -6.272 -1.422 3.408 1.00 0.00 C ATOM 968 CG2 VAL A 121 -4.658 0.375 2.951 1.00 0.00 C ATOM 0 H VAL A 121 -8.563 -0.270 3.696 1.00 0.00 H new ATOM 0 HA VAL A 121 -6.912 1.933 2.935 1.00 0.00 H new ATOM 0 HB VAL A 121 -6.087 0.346 4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 121 -5.485 -1.947 3.950 1.00 0.00 H new ATOM 0 HG12 VAL A 121 -7.238 -1.650 3.859 1.00 0.00 H new ATOM 0 HG13 VAL A 121 -6.273 -1.745 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 121 -3.916 -0.212 3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 121 -4.609 0.134 1.889 1.00 0.00 H new ATOM 0 HG23 VAL A 121 -4.453 1.436 3.092 1.00 0.00 H new ATOM 978 N TYR A 122 -7.687 -0.317 0.675 1.00 0.00 N ATOM 979 CA TYR A 122 -7.688 -0.598 -0.752 1.00 0.00 C ATOM 980 C TYR A 122 -8.301 0.579 -1.494 1.00 0.00 C ATOM 981 O TYR A 122 -7.737 1.082 -2.467 1.00 0.00 O ATOM 982 CB TYR A 122 -8.475 -1.885 -1.013 1.00 0.00 C ATOM 983 CG TYR A 122 -8.586 -2.303 -2.457 1.00 0.00 C ATOM 984 CD1 TYR A 122 -7.594 -3.060 -3.064 1.00 0.00 C ATOM 985 CD2 TYR A 122 -9.702 -1.969 -3.199 1.00 0.00 C ATOM 986 CE1 TYR A 122 -7.715 -3.475 -4.373 1.00 0.00 C ATOM 987 CE2 TYR A 122 -9.833 -2.365 -4.501 1.00 0.00 C ATOM 988 CZ TYR A 122 -8.837 -3.123 -5.091 1.00 0.00 C ATOM 989 OH TYR A 122 -8.973 -3.552 -6.400 1.00 0.00 O ATOM 0 H TYR A 122 -8.253 -0.961 1.228 1.00 0.00 H new ATOM 0 HA TYR A 122 -6.668 -0.739 -1.111 1.00 0.00 H new ATOM 0 HB2 TYR A 122 -8.006 -2.695 -0.455 1.00 0.00 H new ATOM 0 HB3 TYR A 122 -9.481 -1.762 -0.611 1.00 0.00 H new ATOM 0 HD1 TYR A 122 -6.712 -3.329 -2.501 1.00 0.00 H new ATOM 0 HD2 TYR A 122 -10.486 -1.384 -2.742 1.00 0.00 H new ATOM 0 HE1 TYR A 122 -6.938 -4.070 -4.831 1.00 0.00 H new ATOM 0 HE2 TYR A 122 -10.710 -2.087 -5.067 1.00 0.00 H new ATOM 0 HH TYR A 122 -9.819 -3.220 -6.767 1.00 0.00 H new ATOM 999 N ASN A 123 -9.446 1.015 -1.002 1.00 0.00 N ATOM 1000 CA ASN A 123 -10.139 2.199 -1.539 1.00 0.00 C ATOM 1001 C ASN A 123 -9.270 3.442 -1.396 1.00 0.00 C ATOM 1002 O ASN A 123 -9.190 4.254 -2.310 1.00 0.00 O ATOM 1003 CB ASN A 123 -11.500 2.437 -0.845 1.00 0.00 C ATOM 1004 CG ASN A 123 -12.615 1.466 -1.252 1.00 0.00 C ATOM 1005 OD1 ASN A 123 -12.272 0.258 -1.630 1.00 0.00 O flip ATOM 1006 ND2 ASN A 123 -13.783 1.815 -1.227 1.00 0.00 N flip ATOM 0 H ASN A 123 -9.930 0.569 -0.223 1.00 0.00 H new ATOM 0 HA ASN A 123 -10.326 2.005 -2.595 1.00 0.00 H new ATOM 0 HB2 ASN A 123 -11.357 2.371 0.234 1.00 0.00 H new ATOM 0 HB3 ASN A 123 -11.828 3.454 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 123 -14.027 2.760 -0.929 1.00 0.00 H new ATOM 0 HD22 ASN A 123 -14.516 1.162 -1.504 1.00 0.00 H new ATOM 1013 N GLY A 124 -8.596 3.555 -0.253 1.00 0.00 N ATOM 1014 CA GLY A 124 -7.720 4.682 0.020 1.00 0.00 C ATOM 1015 C GLY A 124 -6.598 4.820 -0.995 1.00 0.00 C ATOM 1016 O GLY A 124 -6.290 5.924 -1.442 1.00 0.00 O ATOM 0 H GLY A 124 -8.644 2.871 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 124 -8.309 5.599 0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 124 -7.290 4.569 1.015 1.00 0.00 H new ATOM 1020 N TYR A 125 -5.986 3.707 -1.368 1.00 0.00 N ATOM 1021 CA TYR A 125 -4.933 3.737 -2.369 1.00 0.00 C ATOM 1022 C TYR A 125 -5.468 4.005 -3.768 1.00 0.00 C ATOM 1023 O TYR A 125 -4.748 4.466 -4.619 1.00 0.00 O ATOM 1024 CB TYR A 125 -4.024 2.505 -2.346 1.00 0.00 C ATOM 1025 CG TYR A 125 -3.055 2.462 -1.179 1.00 0.00 C ATOM 1026 CD1 TYR A 125 -2.054 3.424 -1.044 1.00 0.00 C ATOM 1027 CD2 TYR A 125 -3.118 1.455 -0.235 1.00 0.00 C ATOM 1028 CE1 TYR A 125 -1.157 3.374 0.005 1.00 0.00 C ATOM 1029 CE2 TYR A 125 -2.224 1.404 0.815 1.00 0.00 C ATOM 1030 CZ TYR A 125 -1.250 2.361 0.931 1.00 0.00 C ATOM 1031 OH TYR A 125 -0.364 2.309 1.982 1.00 0.00 O ATOM 0 H TYR A 125 -6.198 2.781 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 125 -4.305 4.582 -2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 125 -4.646 1.610 -2.319 1.00 0.00 H new ATOM 0 HB3 TYR A 125 -3.456 2.470 -3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 125 -1.979 4.220 -1.770 1.00 0.00 H new ATOM 0 HD2 TYR A 125 -3.880 0.695 -0.320 1.00 0.00 H new ATOM 0 HE1 TYR A 125 -0.387 4.126 0.098 1.00 0.00 H new ATOM 0 HE2 TYR A 125 -2.292 0.611 1.545 1.00 0.00 H new ATOM 0 HH TYR A 125 -0.568 1.532 2.544 1.00 0.00 H new ATOM 1041 N MET A 126 -6.725 3.723 -4.007 1.00 0.00 N ATOM 1042 CA MET A 126 -7.317 4.032 -5.315 1.00 0.00 C ATOM 1043 C MET A 126 -7.213 5.527 -5.583 1.00 0.00 C ATOM 1044 O MET A 126 -6.816 5.944 -6.664 1.00 0.00 O ATOM 1045 CB MET A 126 -8.777 3.560 -5.405 1.00 0.00 C ATOM 1046 CG MET A 126 -8.943 2.047 -5.333 1.00 0.00 C ATOM 1047 SD MET A 126 -10.669 1.502 -5.372 1.00 0.00 S ATOM 1048 CE MET A 126 -11.209 2.148 -6.957 1.00 0.00 C ATOM 0 H MET A 126 -7.360 3.288 -3.337 1.00 0.00 H new ATOM 0 HA MET A 126 -6.760 3.491 -6.079 1.00 0.00 H new ATOM 0 HB2 MET A 126 -9.347 4.017 -4.596 1.00 0.00 H new ATOM 0 HB3 MET A 126 -9.207 3.919 -6.340 1.00 0.00 H new ATOM 0 HG2 MET A 126 -8.408 1.592 -6.167 1.00 0.00 H new ATOM 0 HG3 MET A 126 -8.477 1.682 -4.418 1.00 0.00 H new ATOM 0 HE1 MET A 126 -12.140 1.663 -7.250 1.00 0.00 H new ATOM 0 HE2 MET A 126 -11.370 3.223 -6.876 1.00 0.00 H new ATOM 0 HE3 MET A 126 -10.445 1.951 -7.709 1.00 0.00 H new ATOM 1058 N THR A 127 -7.445 6.289 -4.532 1.00 0.00 N ATOM 1059 CA THR A 127 -7.434 7.731 -4.552 1.00 0.00 C ATOM 1060 C THR A 127 -6.013 8.336 -4.794 1.00 0.00 C ATOM 1061 O THR A 127 -5.890 9.500 -5.165 1.00 0.00 O ATOM 1062 CB THR A 127 -8.026 8.250 -3.224 1.00 0.00 C ATOM 1063 OG1 THR A 127 -9.239 7.526 -2.967 1.00 0.00 O ATOM 1064 CG2 THR A 127 -8.359 9.739 -3.299 1.00 0.00 C ATOM 0 H THR A 127 -7.653 5.904 -3.611 1.00 0.00 H new ATOM 0 HA THR A 127 -8.042 8.056 -5.396 1.00 0.00 H new ATOM 0 HB THR A 127 -7.290 8.105 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 127 -9.634 7.837 -2.126 1.00 0.00 H new ATOM 0 HG21 THR A 127 -8.773 10.068 -2.346 1.00 0.00 H new ATOM 0 HG22 THR A 127 -7.452 10.304 -3.515 1.00 0.00 H new ATOM 0 HG23 THR A 127 -9.089 9.909 -4.090 1.00 0.00 H new ATOM 1072 N TYR A 128 -4.920 7.564 -4.584 1.00 0.00 N ATOM 1073 CA TYR A 128 -3.597 8.187 -4.755 1.00 0.00 C ATOM 1074 C TYR A 128 -3.327 8.503 -6.207 1.00 0.00 C ATOM 1075 O TYR A 128 -2.627 9.445 -6.513 1.00 0.00 O ATOM 1076 CB TYR A 128 -2.402 7.413 -4.107 1.00 0.00 C ATOM 1077 CG TYR A 128 -1.767 6.248 -4.874 1.00 0.00 C ATOM 1078 CD1 TYR A 128 -0.879 6.467 -5.922 1.00 0.00 C ATOM 1079 CD2 TYR A 128 -2.021 4.950 -4.519 1.00 0.00 C ATOM 1080 CE1 TYR A 128 -0.290 5.420 -6.586 1.00 0.00 C ATOM 1081 CE2 TYR A 128 -1.444 3.894 -5.177 1.00 0.00 C ATOM 1082 CZ TYR A 128 -0.580 4.136 -6.212 1.00 0.00 C ATOM 1083 OH TYR A 128 -0.011 3.087 -6.883 1.00 0.00 O ATOM 0 H TYR A 128 -4.924 6.580 -4.315 1.00 0.00 H new ATOM 0 HA TYR A 128 -3.655 9.117 -4.189 1.00 0.00 H new ATOM 0 HB2 TYR A 128 -1.615 8.138 -3.899 1.00 0.00 H new ATOM 0 HB3 TYR A 128 -2.742 7.027 -3.146 1.00 0.00 H new ATOM 0 HD1 TYR A 128 -0.649 7.480 -6.219 1.00 0.00 H new ATOM 0 HD2 TYR A 128 -2.694 4.752 -3.698 1.00 0.00 H new ATOM 0 HE1 TYR A 128 0.397 5.608 -7.398 1.00 0.00 H new ATOM 0 HE2 TYR A 128 -1.669 2.880 -4.881 1.00 0.00 H new ATOM 0 HH TYR A 128 0.948 3.253 -6.997 1.00 0.00 H new ATOM 1093 N ARG A 129 -3.971 7.758 -7.089 1.00 0.00 N ATOM 1094 CA ARG A 129 -3.767 7.897 -8.527 1.00 0.00 C ATOM 1095 C ARG A 129 -4.485 9.131 -9.053 1.00 0.00 C ATOM 1096 O ARG A 129 -4.309 9.519 -10.202 1.00 0.00 O ATOM 1097 CB ARG A 129 -4.248 6.640 -9.241 1.00 0.00 C ATOM 1098 CG ARG A 129 -3.490 5.370 -8.853 1.00 0.00 C ATOM 1099 CD ARG A 129 -2.247 5.088 -9.720 1.00 0.00 C ATOM 1100 NE ARG A 129 -1.189 6.124 -9.709 1.00 0.00 N ATOM 1101 CZ ARG A 129 0.097 5.901 -10.061 1.00 0.00 C ATOM 1102 NH1 ARG A 129 0.568 4.642 -10.152 1.00 0.00 N ATOM 1103 NH2 ARG A 129 0.911 6.917 -10.265 1.00 0.00 N ATOM 0 H ARG A 129 -4.649 7.040 -6.833 1.00 0.00 H new ATOM 0 HA ARG A 129 -2.702 8.022 -8.724 1.00 0.00 H new ATOM 0 HB2 ARG A 129 -5.307 6.497 -9.027 1.00 0.00 H new ATOM 0 HB3 ARG A 129 -4.157 6.790 -10.317 1.00 0.00 H new ATOM 0 HG2 ARG A 129 -3.182 5.448 -7.810 1.00 0.00 H new ATOM 0 HG3 ARG A 129 -4.168 4.520 -8.922 1.00 0.00 H new ATOM 0 HD2 ARG A 129 -1.807 4.147 -9.391 1.00 0.00 H new ATOM 0 HD3 ARG A 129 -2.574 4.944 -10.750 1.00 0.00 H new ATOM 0 HE ARG A 129 -1.447 7.067 -9.417 1.00 0.00 H new ATOM 0 HH11 ARG A 129 -0.047 3.852 -9.955 1.00 0.00 H new ATOM 0 HH12 ARG A 129 1.539 4.479 -10.418 1.00 0.00 H new ATOM 0 HH21 ARG A 129 0.571 7.873 -10.157 1.00 0.00 H new ATOM 0 HH22 ARG A 129 1.881 6.748 -10.531 1.00 0.00 H new ATOM 1117 N ASP A 130 -5.301 9.728 -8.197 1.00 0.00 N ATOM 1118 CA ASP A 130 -5.997 10.962 -8.515 1.00 0.00 C ATOM 1119 C ASP A 130 -5.072 12.138 -8.244 1.00 0.00 C ATOM 1120 O ASP A 130 -5.327 13.264 -8.678 1.00 0.00 O ATOM 1121 CB ASP A 130 -7.280 11.118 -7.671 1.00 0.00 C ATOM 1122 CG ASP A 130 -8.312 10.028 -7.911 1.00 0.00 C ATOM 1123 OD1 ASP A 130 -8.255 8.987 -7.213 1.00 0.00 O ATOM 1124 OD2 ASP A 130 -9.186 10.211 -8.780 1.00 0.00 O ATOM 0 H ASP A 130 -5.498 9.369 -7.263 1.00 0.00 H new ATOM 0 HA ASP A 130 -6.283 10.935 -9.567 1.00 0.00 H new ATOM 0 HB2 ASP A 130 -7.010 11.123 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 130 -7.731 12.086 -7.889 1.00 0.00 H new ATOM 1129 N TYR A 131 -3.995 11.882 -7.503 1.00 0.00 N ATOM 1130 CA TYR A 131 -3.034 12.929 -7.201 1.00 0.00 C ATOM 1131 C TYR A 131 -1.732 12.685 -7.946 1.00 0.00 C ATOM 1132 O TYR A 131 -1.105 13.625 -8.434 1.00 0.00 O ATOM 1133 CB TYR A 131 -2.701 12.968 -5.698 1.00 0.00 C ATOM 1134 CG TYR A 131 -3.870 13.145 -4.759 1.00 0.00 C ATOM 1135 CD1 TYR A 131 -4.557 14.347 -4.681 1.00 0.00 C ATOM 1136 CD2 TYR A 131 -4.261 12.112 -3.920 1.00 0.00 C ATOM 1137 CE1 TYR A 131 -5.602 14.513 -3.794 1.00 0.00 C ATOM 1138 CE2 TYR A 131 -5.306 12.265 -3.037 1.00 0.00 C ATOM 1139 CZ TYR A 131 -5.973 13.466 -2.975 1.00 0.00 C ATOM 1140 OH TYR A 131 -7.007 13.627 -2.079 1.00 0.00 O ATOM 0 H TYR A 131 -3.772 10.969 -7.107 1.00 0.00 H new ATOM 0 HA TYR A 131 -3.487 13.872 -7.507 1.00 0.00 H new ATOM 0 HB2 TYR A 131 -2.189 12.042 -5.437 1.00 0.00 H new ATOM 0 HB3 TYR A 131 -1.996 13.781 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 131 -4.270 15.166 -5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 131 -3.735 11.169 -3.960 1.00 0.00 H new ATOM 0 HE1 TYR A 131 -6.126 15.456 -3.741 1.00 0.00 H new ATOM 0 HE2 TYR A 131 -5.600 11.447 -2.397 1.00 0.00 H new ATOM 0 HH TYR A 131 -7.140 12.794 -1.580 1.00 0.00 H new ATOM 1150 N VAL A 132 -1.352 11.420 -8.050 1.00 0.00 N ATOM 1151 CA VAL A 132 -0.094 11.003 -8.638 1.00 0.00 C ATOM 1152 C VAL A 132 -0.243 9.638 -9.300 1.00 0.00 C ATOM 1153 O VAL A 132 0.192 9.466 -10.440 1.00 0.00 O ATOM 1154 CB VAL A 132 1.091 10.963 -7.596 1.00 0.00 C ATOM 1155 CG1 VAL A 132 1.582 12.363 -7.247 1.00 0.00 C ATOM 1156 CG2 VAL A 132 0.673 10.241 -6.316 1.00 0.00 C ATOM 1157 OXT VAL A 132 -0.824 8.720 -8.690 1.00 0.00 O ATOM 0 H VAL A 132 -1.923 10.642 -7.721 1.00 0.00 H new ATOM 0 HA VAL A 132 0.160 11.754 -9.386 1.00 0.00 H new ATOM 0 HB VAL A 132 1.907 10.415 -8.068 1.00 0.00 H new ATOM 0 HG11 VAL A 132 2.398 12.294 -6.527 1.00 0.00 H new ATOM 0 HG12 VAL A 132 1.936 12.860 -8.150 1.00 0.00 H new ATOM 0 HG13 VAL A 132 0.764 12.938 -6.814 1.00 0.00 H new ATOM 0 HG21 VAL A 132 1.508 10.228 -5.616 1.00 0.00 H new ATOM 0 HG22 VAL A 132 -0.171 10.761 -5.864 1.00 0.00 H new ATOM 0 HG23 VAL A 132 0.383 9.217 -6.554 1.00 0.00 H new