USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=22 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 125 TYR OH : rot -73:sc= 0.42 USER MOD Set 1.2: A 128 TYR OH : rot -151:sc= 2.54 USER MOD Set 2.1: A 76 LYS NZ :NH3+ -145:sc= 2.2 (180deg=-0.6) USER MOD Set 2.2: A 118 TYR OH : rot 180:sc= 0.928 USER MOD Single : A 72 LYS NZ :NH3+ 167:sc= -0.046 (180deg=-0.284) USER MOD Single : A 77 LYS NZ :NH3+ 152:sc= 0.844 (180deg=0.255) USER MOD Single : A 78 MET CE :methyl -160:sc= -0.0329 (180deg=-0.27) USER MOD Single : A 80 LYS NZ :NH3+ -144:sc= -0.389 (180deg=-3!) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 SER OG : rot 91:sc= 1.22 USER MOD Single : A 88 LYS NZ :NH3+ 179:sc= 1.87 (180deg=1.86) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 94 GLN :FLIP amide:sc= -0.745 F(o=-1.4,f=-0.74) USER MOD Single : A 95 LYS NZ :NH3+ -146:sc= 0.644 (180deg=-3.47!) USER MOD Single : A 99 LYS NZ :NH3+ -169:sc= 2.38 (180deg=2.01) USER MOD Single : A 101 TYR OH : rot -39:sc= 0.0477 USER MOD Single : A 102 THR OG1 : rot 180:sc= 0 USER MOD Single : A 104 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 GLN : amide:sc= -0.691 X(o=-0.69,f=-1.2) USER MOD Single : A 107 SER OG : rot -96:sc= 0.0531 USER MOD Single : A 111 LYS NZ :NH3+ -142:sc= 0.975 (180deg=0.312) USER MOD Single : A 122 TYR OH : rot 180:sc= 0 USER MOD Single : A 123 ASN : amide:sc= 0.0744 K(o=0.074,f=-3.2!) USER MOD Single : A 126 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 127 THR OG1 : rot 71:sc= 0.609 USER MOD Single : A 131 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 71 8.150 -6.403 -0.585 1.00 0.00 N ATOM 152 CA GLU A 71 7.836 -5.564 0.579 1.00 0.00 C ATOM 153 C GLU A 71 6.455 -5.958 1.207 1.00 0.00 C ATOM 154 O GLU A 71 5.928 -5.266 2.070 1.00 0.00 O ATOM 155 CB GLU A 71 7.873 -4.070 0.155 1.00 0.00 C ATOM 156 CG GLU A 71 7.917 -3.071 1.313 1.00 0.00 C ATOM 157 CD GLU A 71 7.855 -1.627 0.860 1.00 0.00 C ATOM 158 OE1 GLU A 71 6.758 -1.140 0.625 1.00 0.00 O ATOM 159 OE2 GLU A 71 8.926 -0.939 0.738 1.00 0.00 O ATOM 0 HA GLU A 71 8.586 -5.726 1.353 1.00 0.00 H new ATOM 0 HB2 GLU A 71 8.746 -3.909 -0.478 1.00 0.00 H new ATOM 0 HB3 GLU A 71 6.994 -3.859 -0.454 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.084 -3.269 1.987 1.00 0.00 H new ATOM 0 HG3 GLU A 71 8.833 -3.227 1.884 1.00 0.00 H new ATOM 166 N LYS A 72 5.945 -7.138 0.809 1.00 0.00 N ATOM 167 CA LYS A 72 4.657 -7.723 1.270 1.00 0.00 C ATOM 168 C LYS A 72 4.465 -7.728 2.804 1.00 0.00 C ATOM 169 O LYS A 72 3.346 -7.707 3.294 1.00 0.00 O ATOM 170 CB LYS A 72 4.464 -9.160 0.684 1.00 0.00 C ATOM 171 CG LYS A 72 5.693 -10.109 0.706 1.00 0.00 C ATOM 172 CD LYS A 72 6.161 -10.506 2.103 1.00 0.00 C ATOM 173 CE LYS A 72 7.374 -11.443 2.050 1.00 0.00 C ATOM 174 NZ LYS A 72 8.505 -10.856 1.279 1.00 0.00 N ATOM 0 H LYS A 72 6.427 -7.735 0.137 1.00 0.00 H new ATOM 0 HA LYS A 72 3.882 -7.060 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.655 -9.642 1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.133 -9.061 -0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 72 5.448 -11.013 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.519 -9.626 0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 72 6.417 -9.610 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 72 5.345 -10.996 2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 72 7.705 -11.664 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 72 7.080 -12.390 1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.367 -11.412 1.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 8.279 -10.872 0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.660 -9.874 1.584 1.00 0.00 H new ATOM 188 N ALA A 73 5.553 -7.736 3.537 1.00 0.00 N ATOM 189 CA ALA A 73 5.495 -7.815 4.980 1.00 0.00 C ATOM 190 C ALA A 73 5.453 -6.431 5.625 1.00 0.00 C ATOM 191 O ALA A 73 4.928 -6.260 6.743 1.00 0.00 O ATOM 192 CB ALA A 73 6.667 -8.625 5.494 1.00 0.00 C ATOM 0 H ALA A 73 6.498 -7.688 3.155 1.00 0.00 H new ATOM 0 HA ALA A 73 4.568 -8.317 5.258 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.620 -8.683 6.581 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.626 -9.631 5.075 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.599 -8.146 5.196 1.00 0.00 H new ATOM 198 N ALA A 74 6.048 -5.462 4.957 1.00 0.00 N ATOM 199 CA ALA A 74 6.070 -4.091 5.437 1.00 0.00 C ATOM 200 C ALA A 74 4.828 -3.339 4.983 1.00 0.00 C ATOM 201 O ALA A 74 4.209 -2.618 5.764 1.00 0.00 O ATOM 202 CB ALA A 74 7.337 -3.378 4.990 1.00 0.00 C ATOM 0 H ALA A 74 6.529 -5.601 4.068 1.00 0.00 H new ATOM 0 HA ALA A 74 6.068 -4.114 6.527 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.329 -2.354 5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 74 8.208 -3.901 5.386 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.384 -3.368 3.901 1.00 0.00 H new ATOM 208 N VAL A 75 4.447 -3.553 3.727 1.00 0.00 N ATOM 209 CA VAL A 75 3.309 -2.873 3.104 1.00 0.00 C ATOM 210 C VAL A 75 2.012 -3.065 3.907 1.00 0.00 C ATOM 211 O VAL A 75 1.246 -2.127 4.089 1.00 0.00 O ATOM 212 CB VAL A 75 3.114 -3.320 1.614 1.00 0.00 C ATOM 213 CG1 VAL A 75 2.782 -4.789 1.489 1.00 0.00 C ATOM 214 CG2 VAL A 75 2.064 -2.490 0.927 1.00 0.00 C ATOM 0 H VAL A 75 4.921 -4.208 3.105 1.00 0.00 H new ATOM 0 HA VAL A 75 3.542 -1.808 3.107 1.00 0.00 H new ATOM 0 HB VAL A 75 4.071 -3.157 1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 75 2.657 -5.046 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.592 -5.382 1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 75 1.857 -5.000 2.026 1.00 0.00 H new ATOM 0 HG21 VAL A 75 1.953 -2.825 -0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 75 1.114 -2.601 1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 75 2.364 -1.442 0.938 1.00 0.00 H new ATOM 224 N LYS A 76 1.823 -4.266 4.440 1.00 0.00 N ATOM 225 CA LYS A 76 0.635 -4.599 5.218 1.00 0.00 C ATOM 226 C LYS A 76 0.543 -3.803 6.503 1.00 0.00 C ATOM 227 O LYS A 76 -0.546 -3.540 6.994 1.00 0.00 O ATOM 228 CB LYS A 76 0.602 -6.078 5.545 1.00 0.00 C ATOM 229 CG LYS A 76 0.366 -6.963 4.353 1.00 0.00 C ATOM 230 CD LYS A 76 0.282 -8.411 4.791 1.00 0.00 C ATOM 231 CE LYS A 76 -0.085 -9.331 3.644 1.00 0.00 C ATOM 232 NZ LYS A 76 -1.361 -8.923 3.013 1.00 0.00 N ATOM 0 H LYS A 76 2.487 -5.035 4.346 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.222 -4.339 4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.547 -6.358 6.011 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -0.182 -6.260 6.280 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.557 -6.672 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.174 -6.839 3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.240 -8.719 5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.459 -8.507 5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.711 -9.322 2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.168 -10.355 4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -1.881 -9.769 2.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -1.936 -8.397 3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -1.164 -8.317 2.191 1.00 0.00 H new ATOM 246 N LYS A 77 1.681 -3.402 7.020 1.00 0.00 N ATOM 247 CA LYS A 77 1.736 -2.672 8.272 1.00 0.00 C ATOM 248 C LYS A 77 1.261 -1.267 8.023 1.00 0.00 C ATOM 249 O LYS A 77 0.428 -0.739 8.758 1.00 0.00 O ATOM 250 CB LYS A 77 3.168 -2.667 8.804 1.00 0.00 C ATOM 251 CG LYS A 77 3.780 -4.059 8.886 1.00 0.00 C ATOM 252 CD LYS A 77 3.096 -4.941 9.924 1.00 0.00 C ATOM 253 CE LYS A 77 3.467 -6.411 9.736 1.00 0.00 C ATOM 254 NZ LYS A 77 4.932 -6.619 9.599 1.00 0.00 N ATOM 0 H LYS A 77 2.591 -3.569 6.591 1.00 0.00 H new ATOM 0 HA LYS A 77 1.097 -3.147 9.017 1.00 0.00 H new ATOM 0 HB2 LYS A 77 3.786 -2.042 8.160 1.00 0.00 H new ATOM 0 HB3 LYS A 77 3.180 -2.213 9.795 1.00 0.00 H new ATOM 0 HG2 LYS A 77 3.716 -4.538 7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 77 4.839 -3.972 9.130 1.00 0.00 H new ATOM 0 HD2 LYS A 77 3.382 -4.617 10.925 1.00 0.00 H new ATOM 0 HD3 LYS A 77 2.015 -4.824 9.848 1.00 0.00 H new ATOM 0 HE2 LYS A 77 3.100 -6.986 10.586 1.00 0.00 H new ATOM 0 HE3 LYS A 77 2.965 -6.798 8.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 5.181 -7.569 9.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.203 -6.529 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 5.438 -5.905 10.161 1.00 0.00 H new ATOM 268 N MET A 78 1.750 -0.703 6.932 1.00 0.00 N ATOM 269 CA MET A 78 1.386 0.637 6.511 1.00 0.00 C ATOM 270 C MET A 78 -0.097 0.656 6.164 1.00 0.00 C ATOM 271 O MET A 78 -0.837 1.574 6.541 1.00 0.00 O ATOM 272 CB MET A 78 2.203 1.052 5.273 1.00 0.00 C ATOM 273 CG MET A 78 3.720 0.983 5.450 1.00 0.00 C ATOM 274 SD MET A 78 4.357 2.076 6.739 1.00 0.00 S ATOM 275 CE MET A 78 3.955 3.695 6.078 1.00 0.00 C ATOM 0 H MET A 78 2.414 -1.165 6.311 1.00 0.00 H new ATOM 0 HA MET A 78 1.596 1.337 7.320 1.00 0.00 H new ATOM 0 HB2 MET A 78 1.920 0.412 4.438 1.00 0.00 H new ATOM 0 HB3 MET A 78 1.930 2.071 5.000 1.00 0.00 H new ATOM 0 HG2 MET A 78 4.002 -0.043 5.685 1.00 0.00 H new ATOM 0 HG3 MET A 78 4.198 1.236 4.504 1.00 0.00 H new ATOM 0 HE1 MET A 78 4.578 4.449 6.559 1.00 0.00 H new ATOM 0 HE2 MET A 78 4.138 3.705 5.003 1.00 0.00 H new ATOM 0 HE3 MET A 78 2.905 3.916 6.269 1.00 0.00 H new ATOM 285 N ALA A 79 -0.518 -0.396 5.479 1.00 0.00 N ATOM 286 CA ALA A 79 -1.885 -0.569 5.046 1.00 0.00 C ATOM 287 C ALA A 79 -2.853 -0.616 6.231 1.00 0.00 C ATOM 288 O ALA A 79 -3.817 0.158 6.298 1.00 0.00 O ATOM 289 CB ALA A 79 -2.011 -1.824 4.191 1.00 0.00 C ATOM 0 H ALA A 79 0.096 -1.164 5.207 1.00 0.00 H new ATOM 0 HA ALA A 79 -2.158 0.296 4.442 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -3.046 -1.944 3.871 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -1.368 -1.734 3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -1.709 -2.694 4.775 1.00 0.00 H new ATOM 295 N LYS A 80 -2.575 -1.485 7.194 1.00 0.00 N ATOM 296 CA LYS A 80 -3.445 -1.622 8.348 1.00 0.00 C ATOM 297 C LYS A 80 -3.397 -0.388 9.245 1.00 0.00 C ATOM 298 O LYS A 80 -4.266 -0.193 10.107 1.00 0.00 O ATOM 299 CB LYS A 80 -3.235 -2.961 9.133 1.00 0.00 C ATOM 300 CG LYS A 80 -1.878 -3.182 9.854 1.00 0.00 C ATOM 301 CD LYS A 80 -1.623 -2.272 11.088 1.00 0.00 C ATOM 302 CE LYS A 80 -2.557 -2.536 12.300 1.00 0.00 C ATOM 303 NZ LYS A 80 -3.996 -2.188 12.059 1.00 0.00 N ATOM 0 H LYS A 80 -1.761 -2.099 7.197 1.00 0.00 H new ATOM 0 HA LYS A 80 -4.461 -1.686 7.958 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -4.025 -3.037 9.880 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -3.378 -3.784 8.433 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -1.821 -4.223 10.173 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -1.074 -3.024 9.135 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -0.590 -2.402 11.409 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -1.734 -1.231 10.783 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -2.491 -3.590 12.572 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -2.195 -1.963 13.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -4.411 -1.804 12.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -4.059 -1.476 11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -4.517 -3.042 11.775 1.00 0.00 H new ATOM 317 N ALA A 81 -2.330 0.374 9.122 1.00 0.00 N ATOM 318 CA ALA A 81 -2.179 1.594 9.864 1.00 0.00 C ATOM 319 C ALA A 81 -3.106 2.677 9.304 1.00 0.00 C ATOM 320 O ALA A 81 -3.621 3.503 10.054 1.00 0.00 O ATOM 321 CB ALA A 81 -0.727 2.048 9.857 1.00 0.00 C ATOM 0 H ALA A 81 -1.548 0.159 8.504 1.00 0.00 H new ATOM 0 HA ALA A 81 -2.464 1.412 10.900 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.633 2.974 10.424 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -0.103 1.279 10.312 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -0.404 2.217 8.830 1.00 0.00 H new ATOM 327 N ILE A 82 -3.309 2.674 7.989 1.00 0.00 N ATOM 328 CA ILE A 82 -4.228 3.621 7.334 1.00 0.00 C ATOM 329 C ILE A 82 -5.673 3.271 7.676 1.00 0.00 C ATOM 330 O ILE A 82 -6.500 4.140 7.886 1.00 0.00 O ATOM 331 CB ILE A 82 -4.040 3.639 5.794 1.00 0.00 C ATOM 332 CG1 ILE A 82 -2.649 4.168 5.436 1.00 0.00 C ATOM 333 CG2 ILE A 82 -5.136 4.462 5.095 1.00 0.00 C ATOM 334 CD1 ILE A 82 -2.393 4.245 3.950 1.00 0.00 C ATOM 0 H ILE A 82 -2.851 2.026 7.348 1.00 0.00 H new ATOM 0 HA ILE A 82 -3.994 4.617 7.709 1.00 0.00 H new ATOM 0 HB ILE A 82 -4.129 2.614 5.435 1.00 0.00 H new ATOM 0 HG12 ILE A 82 -2.525 5.161 5.869 1.00 0.00 H new ATOM 0 HG13 ILE A 82 -1.897 3.525 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 82 -4.969 4.450 4.018 1.00 0.00 H new ATOM 0 HG22 ILE A 82 -6.112 4.030 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 82 -5.105 5.490 5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 82 -1.388 4.628 3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 82 -2.484 3.251 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 82 -3.122 4.912 3.489 1.00 0.00 H new ATOM 346 N MET A 83 -5.931 1.982 7.773 1.00 0.00 N ATOM 347 CA MET A 83 -7.246 1.431 8.154 1.00 0.00 C ATOM 348 C MET A 83 -7.715 1.987 9.518 1.00 0.00 C ATOM 349 O MET A 83 -8.906 2.046 9.794 1.00 0.00 O ATOM 350 CB MET A 83 -7.115 -0.095 8.232 1.00 0.00 C ATOM 351 CG MET A 83 -8.369 -0.844 8.643 1.00 0.00 C ATOM 352 SD MET A 83 -8.071 -2.616 8.778 1.00 0.00 S ATOM 353 CE MET A 83 -9.709 -3.199 9.219 1.00 0.00 C ATOM 0 H MET A 83 -5.231 1.264 7.589 1.00 0.00 H new ATOM 0 HA MET A 83 -7.988 1.720 7.410 1.00 0.00 H new ATOM 0 HB2 MET A 83 -6.797 -0.464 7.257 1.00 0.00 H new ATOM 0 HB3 MET A 83 -6.321 -0.337 8.939 1.00 0.00 H new ATOM 0 HG2 MET A 83 -8.725 -0.461 9.599 1.00 0.00 H new ATOM 0 HG3 MET A 83 -9.158 -0.662 7.913 1.00 0.00 H new ATOM 0 HE1 MET A 83 -9.690 -4.282 9.339 1.00 0.00 H new ATOM 0 HE2 MET A 83 -10.020 -2.736 10.155 1.00 0.00 H new ATOM 0 HE3 MET A 83 -10.414 -2.934 8.431 1.00 0.00 H new ATOM 363 N ALA A 84 -6.761 2.381 10.349 1.00 0.00 N ATOM 364 CA ALA A 84 -7.064 2.919 11.665 1.00 0.00 C ATOM 365 C ALA A 84 -6.944 4.448 11.693 1.00 0.00 C ATOM 366 O ALA A 84 -7.539 5.100 12.537 1.00 0.00 O ATOM 367 CB ALA A 84 -6.143 2.297 12.706 1.00 0.00 C ATOM 0 H ALA A 84 -5.765 2.337 10.132 1.00 0.00 H new ATOM 0 HA ALA A 84 -8.098 2.666 11.901 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -6.377 2.706 13.689 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -6.286 1.216 12.719 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -5.106 2.523 12.456 1.00 0.00 H new ATOM 373 N ASP A 85 -6.176 5.006 10.767 1.00 0.00 N ATOM 374 CA ASP A 85 -5.938 6.432 10.716 1.00 0.00 C ATOM 375 C ASP A 85 -5.633 6.878 9.293 1.00 0.00 C ATOM 376 O ASP A 85 -4.649 6.413 8.680 1.00 0.00 O ATOM 377 CB ASP A 85 -4.781 6.838 11.639 1.00 0.00 C ATOM 378 CG ASP A 85 -4.233 8.197 11.269 1.00 0.00 C ATOM 379 OD1 ASP A 85 -4.891 9.193 11.518 1.00 0.00 O ATOM 380 OD2 ASP A 85 -3.135 8.243 10.646 1.00 0.00 O ATOM 0 H ASP A 85 -5.703 4.479 10.033 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.847 6.925 11.059 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -5.126 6.852 12.673 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -3.986 6.094 11.578 1.00 0.00 H new ATOM 385 N PRO A 86 -6.449 7.762 8.742 1.00 0.00 N ATOM 386 CA PRO A 86 -6.247 8.282 7.409 1.00 0.00 C ATOM 387 C PRO A 86 -5.434 9.592 7.385 1.00 0.00 C ATOM 388 O PRO A 86 -5.202 10.146 6.320 1.00 0.00 O ATOM 389 CB PRO A 86 -7.678 8.543 6.948 1.00 0.00 C ATOM 390 CG PRO A 86 -8.409 8.952 8.190 1.00 0.00 C ATOM 391 CD PRO A 86 -7.688 8.304 9.354 1.00 0.00 C ATOM 0 HA PRO A 86 -5.676 7.597 6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -7.714 9.327 6.191 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -8.120 7.651 6.504 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -8.416 10.037 8.295 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -9.449 8.629 8.151 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -7.464 9.027 10.139 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -8.288 7.516 9.808 1.00 0.00 H new ATOM 399 N SER A 87 -4.986 10.061 8.547 1.00 0.00 N ATOM 400 CA SER A 87 -4.279 11.331 8.631 1.00 0.00 C ATOM 401 C SER A 87 -2.886 11.236 8.011 1.00 0.00 C ATOM 402 O SER A 87 -2.494 12.090 7.250 1.00 0.00 O ATOM 403 CB SER A 87 -4.179 11.774 10.084 1.00 0.00 C ATOM 404 OG SER A 87 -5.439 11.643 10.728 1.00 0.00 O ATOM 0 H SER A 87 -5.101 9.581 9.439 1.00 0.00 H new ATOM 0 HA SER A 87 -4.845 12.072 8.066 1.00 0.00 H new ATOM 0 HB2 SER A 87 -3.433 11.173 10.604 1.00 0.00 H new ATOM 0 HB3 SER A 87 -3.844 12.810 10.133 1.00 0.00 H new ATOM 0 HG SER A 87 -5.507 10.755 11.137 1.00 0.00 H new ATOM 410 N LYS A 88 -2.159 10.170 8.325 1.00 0.00 N ATOM 411 CA LYS A 88 -0.788 10.003 7.796 1.00 0.00 C ATOM 412 C LYS A 88 -0.757 9.321 6.435 1.00 0.00 C ATOM 413 O LYS A 88 0.299 9.100 5.854 1.00 0.00 O ATOM 414 CB LYS A 88 0.186 9.352 8.820 1.00 0.00 C ATOM 415 CG LYS A 88 -0.278 8.055 9.483 1.00 0.00 C ATOM 416 CD LYS A 88 -0.426 6.887 8.516 1.00 0.00 C ATOM 417 CE LYS A 88 -0.946 5.670 9.231 1.00 0.00 C ATOM 418 NZ LYS A 88 -2.283 5.915 9.806 1.00 0.00 N ATOM 0 H LYS A 88 -2.478 9.414 8.931 1.00 0.00 H new ATOM 0 HA LYS A 88 -0.412 11.013 7.633 1.00 0.00 H new ATOM 0 HB2 LYS A 88 1.131 9.155 8.313 1.00 0.00 H new ATOM 0 HB3 LYS A 88 0.391 10.080 9.605 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.434 7.781 10.262 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -1.235 8.231 9.974 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -1.106 7.160 7.709 1.00 0.00 H new ATOM 0 HD3 LYS A 88 0.537 6.663 8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 88 -0.995 4.831 8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 88 -0.253 5.388 10.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 -2.621 5.052 10.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 -2.227 6.689 10.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 -2.944 6.177 9.047 1.00 0.00 H new ATOM 432 N ALA A 89 -1.925 8.909 5.992 1.00 0.00 N ATOM 433 CA ALA A 89 -2.100 8.118 4.780 1.00 0.00 C ATOM 434 C ALA A 89 -1.557 8.788 3.508 1.00 0.00 C ATOM 435 O ALA A 89 -1.202 8.089 2.555 1.00 0.00 O ATOM 436 CB ALA A 89 -3.564 7.786 4.602 1.00 0.00 C ATOM 0 H ALA A 89 -2.802 9.116 6.470 1.00 0.00 H new ATOM 0 HA ALA A 89 -1.509 7.212 4.916 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.695 7.195 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.915 7.215 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.139 8.708 4.520 1.00 0.00 H new ATOM 442 N ASP A 90 -1.446 10.105 3.515 1.00 0.00 N ATOM 443 CA ASP A 90 -1.048 10.877 2.331 1.00 0.00 C ATOM 444 C ASP A 90 0.362 10.506 1.864 1.00 0.00 C ATOM 445 O ASP A 90 0.555 10.134 0.688 1.00 0.00 O ATOM 446 CB ASP A 90 -1.184 12.402 2.575 1.00 0.00 C ATOM 447 CG ASP A 90 -0.230 12.942 3.629 1.00 0.00 C ATOM 448 OD1 ASP A 90 -0.099 12.294 4.696 1.00 0.00 O ATOM 449 OD2 ASP A 90 0.378 13.998 3.394 1.00 0.00 O ATOM 0 H ASP A 90 -1.628 10.678 4.339 1.00 0.00 H new ATOM 0 HA ASP A 90 -1.735 10.614 1.527 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -1.009 12.928 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -2.208 12.622 2.878 1.00 0.00 H new ATOM 454 N ASP A 91 1.329 10.541 2.773 1.00 0.00 N ATOM 455 CA ASP A 91 2.709 10.162 2.435 1.00 0.00 C ATOM 456 C ASP A 91 2.805 8.687 2.120 1.00 0.00 C ATOM 457 O ASP A 91 3.588 8.267 1.277 1.00 0.00 O ATOM 458 CB ASP A 91 3.712 10.520 3.534 1.00 0.00 C ATOM 459 CG ASP A 91 5.108 9.988 3.206 1.00 0.00 C ATOM 460 OD1 ASP A 91 5.699 10.437 2.194 1.00 0.00 O ATOM 461 OD2 ASP A 91 5.585 9.076 3.916 1.00 0.00 O ATOM 0 H ASP A 91 1.192 10.824 3.743 1.00 0.00 H new ATOM 0 HA ASP A 91 2.972 10.742 1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 91 3.752 11.603 3.654 1.00 0.00 H new ATOM 0 HB3 ASP A 91 3.377 10.106 4.485 1.00 0.00 H new ATOM 466 N VAL A 92 1.947 7.904 2.734 1.00 0.00 N ATOM 467 CA VAL A 92 1.956 6.471 2.519 1.00 0.00 C ATOM 468 C VAL A 92 1.619 6.146 1.047 1.00 0.00 C ATOM 469 O VAL A 92 2.147 5.189 0.476 1.00 0.00 O ATOM 470 CB VAL A 92 0.996 5.724 3.477 1.00 0.00 C ATOM 471 CG1 VAL A 92 1.143 4.218 3.325 1.00 0.00 C ATOM 472 CG2 VAL A 92 1.247 6.129 4.919 1.00 0.00 C ATOM 0 H VAL A 92 1.234 8.233 3.386 1.00 0.00 H new ATOM 0 HA VAL A 92 2.963 6.118 2.741 1.00 0.00 H new ATOM 0 HB VAL A 92 -0.023 6.003 3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 92 0.459 3.715 4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 92 0.909 3.931 2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 92 2.167 3.927 3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 92 0.561 5.591 5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 92 2.274 5.886 5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 92 1.087 7.202 5.029 1.00 0.00 H new ATOM 482 N TYR A 93 0.789 6.982 0.421 1.00 0.00 N ATOM 483 CA TYR A 93 0.463 6.798 -0.994 1.00 0.00 C ATOM 484 C TYR A 93 1.691 7.127 -1.836 1.00 0.00 C ATOM 485 O TYR A 93 1.959 6.482 -2.851 1.00 0.00 O ATOM 486 CB TYR A 93 -0.711 7.683 -1.440 1.00 0.00 C ATOM 487 CG TYR A 93 -1.961 7.550 -0.605 1.00 0.00 C ATOM 488 CD1 TYR A 93 -2.412 6.309 -0.167 1.00 0.00 C ATOM 489 CD2 TYR A 93 -2.682 8.676 -0.237 1.00 0.00 C ATOM 490 CE1 TYR A 93 -3.544 6.202 0.611 1.00 0.00 C ATOM 491 CE2 TYR A 93 -3.814 8.574 0.541 1.00 0.00 C ATOM 492 CZ TYR A 93 -4.240 7.337 0.963 1.00 0.00 C ATOM 493 OH TYR A 93 -5.369 7.236 1.738 1.00 0.00 O ATOM 0 H TYR A 93 0.336 7.782 0.863 1.00 0.00 H new ATOM 0 HA TYR A 93 0.164 5.759 -1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.389 8.724 -1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.956 7.442 -2.475 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.867 5.417 -0.441 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.350 9.650 -0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.884 5.232 0.943 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.364 9.461 0.818 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.739 8.130 1.896 1.00 0.00 H new ATOM 503 N GLN A 94 2.445 8.121 -1.380 1.00 0.00 N ATOM 504 CA GLN A 94 3.686 8.531 -2.024 1.00 0.00 C ATOM 505 C GLN A 94 4.706 7.404 -1.894 1.00 0.00 C ATOM 506 O GLN A 94 5.393 7.066 -2.847 1.00 0.00 O ATOM 507 CB GLN A 94 4.189 9.873 -1.406 1.00 0.00 C ATOM 508 CG GLN A 94 5.523 10.417 -1.953 1.00 0.00 C ATOM 509 CD GLN A 94 6.772 9.718 -1.407 1.00 0.00 C ATOM 510 OE1 GLN A 94 6.751 9.330 -0.151 1.00 0.00 O flip ATOM 511 NE2 GLN A 94 7.773 9.594 -2.109 1.00 0.00 N flip ATOM 0 H GLN A 94 2.211 8.667 -0.550 1.00 0.00 H new ATOM 0 HA GLN A 94 3.526 8.715 -3.086 1.00 0.00 H new ATOM 0 HB2 GLN A 94 3.421 10.631 -1.561 1.00 0.00 H new ATOM 0 HB3 GLN A 94 4.290 9.737 -0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 94 5.518 10.327 -3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 94 5.588 11.480 -1.722 1.00 0.00 H new ATOM 0 HE21 GLN A 94 7.757 9.905 -3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 94 8.620 9.180 -1.720 1.00 0.00 H new ATOM 520 N LYS A 95 4.760 6.817 -0.718 1.00 0.00 N ATOM 521 CA LYS A 95 5.626 5.690 -0.439 1.00 0.00 C ATOM 522 C LYS A 95 5.255 4.514 -1.354 1.00 0.00 C ATOM 523 O LYS A 95 6.103 3.792 -1.833 1.00 0.00 O ATOM 524 CB LYS A 95 5.538 5.336 1.080 1.00 0.00 C ATOM 525 CG LYS A 95 6.405 4.164 1.576 1.00 0.00 C ATOM 526 CD LYS A 95 5.815 2.809 1.210 1.00 0.00 C ATOM 527 CE LYS A 95 6.700 1.668 1.641 1.00 0.00 C ATOM 528 NZ LYS A 95 8.026 1.690 0.978 1.00 0.00 N ATOM 0 H LYS A 95 4.198 7.111 0.081 1.00 0.00 H new ATOM 0 HA LYS A 95 6.666 5.939 -0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 95 5.810 6.224 1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 95 4.498 5.111 1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 95 7.404 4.249 1.149 1.00 0.00 H new ATOM 0 HG3 LYS A 95 6.514 4.229 2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 95 4.836 2.703 1.676 1.00 0.00 H new ATOM 0 HD3 LYS A 95 5.662 2.761 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 95 6.838 1.709 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 95 6.203 0.724 1.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 8.351 0.715 0.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 7.950 2.182 0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 8.709 2.188 1.584 1.00 0.00 H new ATOM 542 N TRP A 96 3.995 4.347 -1.623 1.00 0.00 N ATOM 543 CA TRP A 96 3.582 3.274 -2.513 1.00 0.00 C ATOM 544 C TRP A 96 3.983 3.538 -3.957 1.00 0.00 C ATOM 545 O TRP A 96 4.149 2.599 -4.760 1.00 0.00 O ATOM 546 CB TRP A 96 2.123 2.869 -2.334 1.00 0.00 C ATOM 547 CG TRP A 96 1.901 2.135 -1.038 1.00 0.00 C ATOM 548 CD1 TRP A 96 2.783 1.291 -0.422 1.00 0.00 C ATOM 549 CD2 TRP A 96 0.726 2.139 -0.220 1.00 0.00 C ATOM 550 NE1 TRP A 96 2.241 0.797 0.729 1.00 0.00 N ATOM 551 CE2 TRP A 96 0.979 1.287 0.873 1.00 0.00 C ATOM 552 CE3 TRP A 96 -0.505 2.776 -0.300 1.00 0.00 C ATOM 553 CZ2 TRP A 96 0.043 1.058 1.871 1.00 0.00 C ATOM 554 CZ3 TRP A 96 -1.437 2.547 0.690 1.00 0.00 C ATOM 555 CH2 TRP A 96 -1.156 1.693 1.762 1.00 0.00 C ATOM 0 H TRP A 96 3.238 4.922 -1.253 1.00 0.00 H new ATOM 0 HA TRP A 96 4.143 2.389 -2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 96 1.493 3.758 -2.361 1.00 0.00 H new ATOM 0 HB3 TRP A 96 1.817 2.236 -3.167 1.00 0.00 H new ATOM 0 HD1 TRP A 96 3.768 1.050 -0.793 1.00 0.00 H new ATOM 0 HE1 TRP A 96 2.707 0.162 1.378 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -0.729 3.439 -1.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 0.257 0.402 2.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.399 3.035 0.637 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -1.908 1.534 2.521 1.00 0.00 H new ATOM 566 N ALA A 97 4.163 4.802 -4.283 1.00 0.00 N ATOM 567 CA ALA A 97 4.718 5.179 -5.553 1.00 0.00 C ATOM 568 C ALA A 97 6.222 4.813 -5.631 1.00 0.00 C ATOM 569 O ALA A 97 6.726 4.581 -6.722 1.00 0.00 O ATOM 570 CB ALA A 97 4.492 6.658 -5.838 1.00 0.00 C ATOM 0 H ALA A 97 3.928 5.587 -3.675 1.00 0.00 H new ATOM 0 HA ALA A 97 4.197 4.614 -6.326 1.00 0.00 H new ATOM 0 HB1 ALA A 97 4.924 6.912 -6.806 1.00 0.00 H new ATOM 0 HB2 ALA A 97 3.422 6.867 -5.852 1.00 0.00 H new ATOM 0 HB3 ALA A 97 4.968 7.255 -5.061 1.00 0.00 H new ATOM 576 N ASP A 98 6.927 4.705 -4.457 1.00 0.00 N ATOM 577 CA ASP A 98 8.379 4.297 -4.458 1.00 0.00 C ATOM 578 C ASP A 98 8.496 2.851 -4.880 1.00 0.00 C ATOM 579 O ASP A 98 9.529 2.405 -5.369 1.00 0.00 O ATOM 580 CB ASP A 98 9.156 4.538 -3.074 1.00 0.00 C ATOM 581 CG ASP A 98 9.306 3.308 -2.093 1.00 0.00 C ATOM 582 OD1 ASP A 98 10.134 2.376 -2.345 1.00 0.00 O ATOM 583 OD2 ASP A 98 8.651 3.278 -1.017 1.00 0.00 O ATOM 0 H ASP A 98 6.535 4.886 -3.533 1.00 0.00 H new ATOM 0 HA ASP A 98 8.871 4.955 -5.174 1.00 0.00 H new ATOM 0 HB2 ASP A 98 10.156 4.903 -3.310 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.644 5.336 -2.536 1.00 0.00 H new ATOM 588 N LYS A 99 7.405 2.119 -4.725 1.00 0.00 N ATOM 589 CA LYS A 99 7.403 0.721 -5.090 1.00 0.00 C ATOM 590 C LYS A 99 6.942 0.567 -6.517 1.00 0.00 C ATOM 591 O LYS A 99 7.093 -0.490 -7.117 1.00 0.00 O ATOM 592 CB LYS A 99 6.466 -0.112 -4.209 1.00 0.00 C ATOM 593 CG LYS A 99 6.420 0.213 -2.712 1.00 0.00 C ATOM 594 CD LYS A 99 7.761 0.433 -2.089 1.00 0.00 C ATOM 595 CE LYS A 99 8.778 -0.647 -2.342 1.00 0.00 C ATOM 596 NZ LYS A 99 10.041 -0.263 -1.693 1.00 0.00 N ATOM 0 H LYS A 99 6.522 2.468 -4.353 1.00 0.00 H new ATOM 0 HA LYS A 99 8.424 0.362 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 99 5.456 -0.011 -4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 99 6.748 -1.159 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.813 1.106 -2.564 1.00 0.00 H new ATOM 0 HG3 LYS A 99 5.919 -0.603 -2.190 1.00 0.00 H new ATOM 0 HD2 LYS A 99 8.162 1.378 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 99 7.629 0.539 -1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 99 8.424 -1.600 -1.948 1.00 0.00 H new ATOM 0 HE3 LYS A 99 8.929 -0.782 -3.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 10.801 -0.898 -2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 10.279 0.717 -1.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 9.937 -0.336 -0.661 1.00 0.00 H new ATOM 610 N GLY A 100 6.353 1.621 -7.037 1.00 0.00 N ATOM 611 CA GLY A 100 5.806 1.583 -8.364 1.00 0.00 C ATOM 612 C GLY A 100 4.497 0.826 -8.401 1.00 0.00 C ATOM 613 O GLY A 100 4.103 0.296 -9.443 1.00 0.00 O ATOM 0 H GLY A 100 6.243 2.514 -6.556 1.00 0.00 H new ATOM 0 HA2 GLY A 100 5.650 2.600 -8.724 1.00 0.00 H new ATOM 0 HA3 GLY A 100 6.520 1.112 -9.040 1.00 0.00 H new ATOM 617 N TYR A 101 3.807 0.770 -7.260 1.00 0.00 N ATOM 618 CA TYR A 101 2.545 0.066 -7.195 1.00 0.00 C ATOM 619 C TYR A 101 1.507 0.778 -8.019 1.00 0.00 C ATOM 620 O TYR A 101 1.128 1.905 -7.714 1.00 0.00 O ATOM 621 CB TYR A 101 2.020 -0.095 -5.760 1.00 0.00 C ATOM 622 CG TYR A 101 2.822 -1.001 -4.852 1.00 0.00 C ATOM 623 CD1 TYR A 101 3.463 -2.134 -5.335 1.00 0.00 C ATOM 624 CD2 TYR A 101 2.915 -0.730 -3.497 1.00 0.00 C ATOM 625 CE1 TYR A 101 4.176 -2.960 -4.491 1.00 0.00 C ATOM 626 CE2 TYR A 101 3.619 -1.556 -2.647 1.00 0.00 C ATOM 627 CZ TYR A 101 4.249 -2.668 -3.148 1.00 0.00 C ATOM 628 OH TYR A 101 4.951 -3.496 -2.302 1.00 0.00 O ATOM 0 H TYR A 101 4.104 1.201 -6.384 1.00 0.00 H new ATOM 0 HA TYR A 101 2.731 -0.932 -7.593 1.00 0.00 H new ATOM 0 HB2 TYR A 101 1.970 0.892 -5.301 1.00 0.00 H new ATOM 0 HB3 TYR A 101 1.000 -0.476 -5.809 1.00 0.00 H new ATOM 0 HD1 TYR A 101 3.403 -2.372 -6.387 1.00 0.00 H new ATOM 0 HD2 TYR A 101 2.426 0.146 -3.098 1.00 0.00 H new ATOM 0 HE1 TYR A 101 4.676 -3.834 -4.883 1.00 0.00 H new ATOM 0 HE2 TYR A 101 3.675 -1.329 -1.592 1.00 0.00 H new ATOM 0 HH TYR A 101 4.801 -4.430 -2.559 1.00 0.00 H new ATOM 638 N THR A 102 1.073 0.133 -9.062 1.00 0.00 N ATOM 639 CA THR A 102 0.058 0.667 -9.908 1.00 0.00 C ATOM 640 C THR A 102 -1.295 0.046 -9.532 1.00 0.00 C ATOM 641 O THR A 102 -1.591 -1.080 -9.939 1.00 0.00 O ATOM 642 CB THR A 102 0.383 0.364 -11.381 1.00 0.00 C ATOM 643 OG1 THR A 102 1.756 0.699 -11.634 1.00 0.00 O ATOM 644 CG2 THR A 102 -0.509 1.180 -12.313 1.00 0.00 C ATOM 0 H THR A 102 1.418 -0.783 -9.347 1.00 0.00 H new ATOM 0 HA THR A 102 0.011 1.748 -9.776 1.00 0.00 H new ATOM 0 HB THR A 102 0.207 -0.695 -11.568 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.972 0.507 -12.570 1.00 0.00 H new ATOM 0 HG21 THR A 102 -0.261 0.949 -13.349 1.00 0.00 H new ATOM 0 HG22 THR A 102 -1.554 0.932 -12.126 1.00 0.00 H new ATOM 0 HG23 THR A 102 -0.350 2.243 -12.130 1.00 0.00 H new ATOM 652 N LEU A 103 -2.026 0.756 -8.669 1.00 0.00 N ATOM 653 CA LEU A 103 -3.385 0.444 -8.173 1.00 0.00 C ATOM 654 C LEU A 103 -3.662 -1.056 -7.910 1.00 0.00 C ATOM 655 O LEU A 103 -3.472 -1.563 -6.796 1.00 0.00 O ATOM 656 CB LEU A 103 -4.463 1.060 -9.092 1.00 0.00 C ATOM 657 CG LEU A 103 -5.925 0.901 -8.640 1.00 0.00 C ATOM 658 CD1 LEU A 103 -6.165 1.602 -7.310 1.00 0.00 C ATOM 659 CD2 LEU A 103 -6.874 1.430 -9.703 1.00 0.00 C ATOM 0 H LEU A 103 -1.668 1.622 -8.267 1.00 0.00 H new ATOM 0 HA LEU A 103 -3.439 0.909 -7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 103 -4.253 2.124 -9.198 1.00 0.00 H new ATOM 0 HB3 LEU A 103 -4.362 0.615 -10.082 1.00 0.00 H new ATOM 0 HG LEU A 103 -6.121 -0.162 -8.501 1.00 0.00 H new ATOM 0 HD11 LEU A 103 -7.206 1.474 -7.014 1.00 0.00 H new ATOM 0 HD12 LEU A 103 -5.515 1.170 -6.549 1.00 0.00 H new ATOM 0 HD13 LEU A 103 -5.945 2.665 -7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 103 -7.903 1.309 -9.365 1.00 0.00 H new ATOM 0 HD22 LEU A 103 -6.672 2.487 -9.878 1.00 0.00 H new ATOM 0 HD23 LEU A 103 -6.729 0.874 -10.629 1.00 0.00 H new ATOM 671 N THR A 104 -4.033 -1.750 -8.972 1.00 0.00 N ATOM 672 CA THR A 104 -4.434 -3.140 -8.955 1.00 0.00 C ATOM 673 C THR A 104 -3.286 -4.075 -8.511 1.00 0.00 C ATOM 674 O THR A 104 -3.518 -5.200 -8.049 1.00 0.00 O ATOM 675 CB THR A 104 -4.970 -3.546 -10.368 1.00 0.00 C ATOM 676 OG1 THR A 104 -5.405 -4.909 -10.397 1.00 0.00 O ATOM 677 CG2 THR A 104 -3.913 -3.315 -11.451 1.00 0.00 C ATOM 0 H THR A 104 -4.063 -1.341 -9.906 1.00 0.00 H new ATOM 0 HA THR A 104 -5.229 -3.253 -8.218 1.00 0.00 H new ATOM 0 HB THR A 104 -5.829 -2.907 -10.574 1.00 0.00 H new ATOM 0 HG1 THR A 104 -5.735 -5.128 -11.293 1.00 0.00 H new ATOM 0 HG21 THR A 104 -4.316 -3.607 -12.421 1.00 0.00 H new ATOM 0 HG22 THR A 104 -3.640 -2.260 -11.474 1.00 0.00 H new ATOM 0 HG23 THR A 104 -3.029 -3.914 -11.230 1.00 0.00 H new ATOM 685 N GLN A 105 -2.060 -3.614 -8.619 1.00 0.00 N ATOM 686 CA GLN A 105 -0.940 -4.429 -8.221 1.00 0.00 C ATOM 687 C GLN A 105 -0.675 -4.375 -6.738 1.00 0.00 C ATOM 688 O GLN A 105 -0.170 -5.332 -6.174 1.00 0.00 O ATOM 689 CB GLN A 105 0.292 -4.179 -9.073 1.00 0.00 C ATOM 690 CG GLN A 105 0.114 -4.688 -10.497 1.00 0.00 C ATOM 691 CD GLN A 105 -0.200 -6.185 -10.532 1.00 0.00 C ATOM 692 OE1 GLN A 105 -1.365 -6.602 -10.481 1.00 0.00 O ATOM 693 NE2 GLN A 105 0.821 -6.996 -10.611 1.00 0.00 N ATOM 0 H GLN A 105 -1.817 -2.690 -8.975 1.00 0.00 H new ATOM 0 HA GLN A 105 -1.223 -5.463 -8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 105 0.507 -3.111 -9.094 1.00 0.00 H new ATOM 0 HB3 GLN A 105 1.153 -4.669 -8.618 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -0.692 -4.137 -10.982 1.00 0.00 H new ATOM 0 HG3 GLN A 105 1.022 -4.494 -11.068 1.00 0.00 H new ATOM 0 HE21 GLN A 105 1.769 -6.621 -10.651 1.00 0.00 H new ATOM 0 HE22 GLN A 105 0.671 -8.005 -10.632 1.00 0.00 H new ATOM 702 N LEU A 106 -1.080 -3.293 -6.079 1.00 0.00 N ATOM 703 CA LEU A 106 -0.963 -3.253 -4.625 1.00 0.00 C ATOM 704 C LEU A 106 -2.015 -4.181 -4.052 1.00 0.00 C ATOM 705 O LEU A 106 -1.859 -4.756 -2.970 1.00 0.00 O ATOM 706 CB LEU A 106 -1.163 -1.846 -4.049 1.00 0.00 C ATOM 707 CG LEU A 106 -1.136 -1.773 -2.510 1.00 0.00 C ATOM 708 CD1 LEU A 106 0.200 -2.196 -1.974 1.00 0.00 C ATOM 709 CD2 LEU A 106 -1.501 -0.404 -1.995 1.00 0.00 C ATOM 0 H LEU A 106 -1.479 -2.459 -6.510 1.00 0.00 H new ATOM 0 HA LEU A 106 0.046 -3.563 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 106 -0.386 -1.192 -4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 106 -2.118 -1.456 -4.401 1.00 0.00 H new ATOM 0 HG LEU A 106 -1.894 -2.469 -2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 106 0.191 -2.135 -0.886 1.00 0.00 H new ATOM 0 HD12 LEU A 106 0.406 -3.222 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 106 0.975 -1.538 -2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 106 -1.467 -0.404 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 106 -0.793 0.330 -2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 106 -2.507 -0.147 -2.327 1.00 0.00 H new ATOM 721 N SER A 107 -3.064 -4.361 -4.830 1.00 0.00 N ATOM 722 CA SER A 107 -4.159 -5.203 -4.479 1.00 0.00 C ATOM 723 C SER A 107 -3.723 -6.665 -4.283 1.00 0.00 C ATOM 724 O SER A 107 -4.462 -7.423 -3.722 1.00 0.00 O ATOM 725 CB SER A 107 -5.258 -5.095 -5.522 1.00 0.00 C ATOM 726 OG SER A 107 -5.614 -3.737 -5.733 1.00 0.00 O ATOM 0 H SER A 107 -3.168 -3.911 -5.739 1.00 0.00 H new ATOM 0 HA SER A 107 -4.549 -4.860 -3.521 1.00 0.00 H new ATOM 0 HB2 SER A 107 -4.922 -5.539 -6.459 1.00 0.00 H new ATOM 0 HB3 SER A 107 -6.132 -5.660 -5.197 1.00 0.00 H new ATOM 0 HG SER A 107 -6.398 -3.516 -5.188 1.00 0.00 H new ATOM 732 N ASP A 108 -2.556 -7.063 -4.805 1.00 0.00 N ATOM 733 CA ASP A 108 -2.048 -8.421 -4.548 1.00 0.00 C ATOM 734 C ASP A 108 -1.289 -8.534 -3.253 1.00 0.00 C ATOM 735 O ASP A 108 -1.385 -9.532 -2.556 1.00 0.00 O ATOM 736 CB ASP A 108 -1.280 -9.025 -5.699 1.00 0.00 C ATOM 737 CG ASP A 108 -2.139 -10.010 -6.430 1.00 0.00 C ATOM 738 OD1 ASP A 108 -2.188 -11.189 -6.015 1.00 0.00 O ATOM 739 OD2 ASP A 108 -2.815 -9.608 -7.383 1.00 0.00 O ATOM 0 H ASP A 108 -1.957 -6.483 -5.393 1.00 0.00 H new ATOM 0 HA ASP A 108 -2.950 -9.025 -4.445 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -0.953 -8.239 -6.380 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -0.382 -9.519 -5.328 1.00 0.00 H new ATOM 744 N PHE A 109 -0.576 -7.491 -2.895 1.00 0.00 N ATOM 745 CA PHE A 109 0.142 -7.446 -1.605 1.00 0.00 C ATOM 746 C PHE A 109 -0.874 -7.376 -0.469 1.00 0.00 C ATOM 747 O PHE A 109 -0.607 -7.747 0.685 1.00 0.00 O ATOM 748 CB PHE A 109 1.087 -6.240 -1.570 1.00 0.00 C ATOM 749 CG PHE A 109 2.175 -6.325 -2.605 1.00 0.00 C ATOM 750 CD1 PHE A 109 1.945 -5.909 -3.900 1.00 0.00 C ATOM 751 CD2 PHE A 109 3.417 -6.845 -2.285 1.00 0.00 C ATOM 752 CE1 PHE A 109 2.922 -6.003 -4.860 1.00 0.00 C ATOM 753 CE2 PHE A 109 4.409 -6.946 -3.242 1.00 0.00 C ATOM 754 CZ PHE A 109 4.161 -6.524 -4.533 1.00 0.00 C ATOM 0 H PHE A 109 -0.467 -6.653 -3.467 1.00 0.00 H new ATOM 0 HA PHE A 109 0.743 -8.347 -1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 109 0.511 -5.328 -1.728 1.00 0.00 H new ATOM 0 HB3 PHE A 109 1.538 -6.165 -0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 109 0.980 -5.502 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 109 3.613 -7.176 -1.276 1.00 0.00 H new ATOM 0 HE1 PHE A 109 2.724 -5.671 -5.868 1.00 0.00 H new ATOM 0 HE2 PHE A 109 5.375 -7.353 -2.981 1.00 0.00 H new ATOM 0 HZ PHE A 109 4.932 -6.600 -5.285 1.00 0.00 H new ATOM 764 N LEU A 110 -2.044 -6.908 -0.818 1.00 0.00 N ATOM 765 CA LEU A 110 -3.173 -6.818 0.075 1.00 0.00 C ATOM 766 C LEU A 110 -4.236 -7.875 -0.281 1.00 0.00 C ATOM 767 O LEU A 110 -5.281 -7.913 0.343 1.00 0.00 O ATOM 768 CB LEU A 110 -3.809 -5.403 -0.013 1.00 0.00 C ATOM 769 CG LEU A 110 -3.158 -4.235 0.784 1.00 0.00 C ATOM 770 CD1 LEU A 110 -1.681 -4.066 0.480 1.00 0.00 C ATOM 771 CD2 LEU A 110 -3.900 -2.934 0.488 1.00 0.00 C ATOM 0 H LEU A 110 -2.245 -6.569 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 110 -2.819 -7.000 1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -3.828 -5.115 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -4.846 -5.487 0.313 1.00 0.00 H new ATOM 0 HG LEU A 110 -3.239 -4.484 1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -1.282 -3.237 1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.149 -4.982 0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -1.550 -3.858 -0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -3.442 -2.118 1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -3.845 -2.718 -0.579 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -4.944 -3.035 0.784 1.00 0.00 H new ATOM 783 N LYS A 111 -3.933 -8.735 -1.274 1.00 0.00 N ATOM 784 CA LYS A 111 -4.898 -9.713 -1.868 1.00 0.00 C ATOM 785 C LYS A 111 -6.361 -9.332 -1.788 1.00 0.00 C ATOM 786 O LYS A 111 -7.181 -9.969 -1.113 1.00 0.00 O ATOM 787 CB LYS A 111 -4.616 -11.195 -1.618 1.00 0.00 C ATOM 788 CG LYS A 111 -3.511 -11.724 -2.518 1.00 0.00 C ATOM 789 CD LYS A 111 -3.348 -13.222 -2.420 1.00 0.00 C ATOM 790 CE LYS A 111 -2.307 -13.726 -3.420 1.00 0.00 C ATOM 791 NZ LYS A 111 -2.665 -13.404 -4.832 1.00 0.00 N ATOM 0 H LYS A 111 -3.006 -8.779 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 111 -4.661 -9.602 -2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -4.334 -11.340 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 111 -5.526 -11.771 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 111 -3.728 -11.453 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 111 -2.570 -11.242 -2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 111 -3.047 -13.493 -1.408 1.00 0.00 H new ATOM 0 HD3 LYS A 111 -4.305 -13.709 -2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 111 -1.339 -13.284 -3.185 1.00 0.00 H new ATOM 0 HE3 LYS A 111 -2.199 -14.805 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 -2.398 -14.198 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 -3.690 -13.241 -4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 -2.157 -12.547 -5.132 1.00 0.00 H new ATOM 905 N TYR A 118 -8.816 -5.476 2.851 1.00 0.00 N ATOM 906 CA TYR A 118 -8.124 -4.211 3.102 1.00 0.00 C ATOM 907 C TYR A 118 -8.912 -3.076 2.477 1.00 0.00 C ATOM 908 O TYR A 118 -8.354 -2.050 2.133 1.00 0.00 O ATOM 909 CB TYR A 118 -6.717 -4.257 2.500 1.00 0.00 C ATOM 910 CG TYR A 118 -5.726 -5.160 3.214 1.00 0.00 C ATOM 911 CD1 TYR A 118 -5.636 -6.490 2.894 1.00 0.00 C ATOM 912 CD2 TYR A 118 -4.858 -4.664 4.182 1.00 0.00 C ATOM 913 CE1 TYR A 118 -4.726 -7.321 3.503 1.00 0.00 C ATOM 914 CE2 TYR A 118 -3.930 -5.491 4.798 1.00 0.00 C ATOM 915 CZ TYR A 118 -3.876 -6.825 4.447 1.00 0.00 C ATOM 916 OH TYR A 118 -2.949 -7.670 5.032 1.00 0.00 O ATOM 0 HA TYR A 118 -8.043 -4.050 4.177 1.00 0.00 H new ATOM 0 HB2 TYR A 118 -6.796 -4.583 1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 118 -6.314 -3.244 2.486 1.00 0.00 H new ATOM 0 HD1 TYR A 118 -6.298 -6.896 2.143 1.00 0.00 H new ATOM 0 HD2 TYR A 118 -4.907 -3.621 4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 118 -4.684 -8.366 3.234 1.00 0.00 H new ATOM 0 HE2 TYR A 118 -3.257 -5.095 5.544 1.00 0.00 H new ATOM 0 HH TYR A 118 -2.415 -7.169 5.684 1.00 0.00 H new ATOM 926 N ASP A 119 -10.219 -3.283 2.343 1.00 0.00 N ATOM 927 CA ASP A 119 -11.167 -2.295 1.768 1.00 0.00 C ATOM 928 C ASP A 119 -10.884 -0.860 2.229 1.00 0.00 C ATOM 929 O ASP A 119 -10.680 0.033 1.399 1.00 0.00 O ATOM 930 CB ASP A 119 -12.612 -2.694 2.112 1.00 0.00 C ATOM 931 CG ASP A 119 -13.568 -1.513 2.118 1.00 0.00 C ATOM 932 OD1 ASP A 119 -13.905 -0.979 1.052 1.00 0.00 O ATOM 933 OD2 ASP A 119 -13.927 -1.064 3.229 1.00 0.00 O ATOM 0 H ASP A 119 -10.670 -4.151 2.631 1.00 0.00 H new ATOM 0 HA ASP A 119 -11.029 -2.308 0.687 1.00 0.00 H new ATOM 0 HB2 ASP A 119 -12.961 -3.433 1.391 1.00 0.00 H new ATOM 0 HB3 ASP A 119 -12.628 -3.172 3.091 1.00 0.00 H new ATOM 938 N ARG A 120 -10.785 -0.676 3.544 1.00 0.00 N ATOM 939 CA ARG A 120 -10.551 0.638 4.144 1.00 0.00 C ATOM 940 C ARG A 120 -9.334 1.346 3.582 1.00 0.00 C ATOM 941 O ARG A 120 -9.392 2.531 3.257 1.00 0.00 O ATOM 942 CB ARG A 120 -10.444 0.552 5.667 1.00 0.00 C ATOM 943 CG ARG A 120 -11.745 0.221 6.402 1.00 0.00 C ATOM 944 CD ARG A 120 -12.835 1.253 6.102 1.00 0.00 C ATOM 945 NE ARG A 120 -13.456 1.038 4.778 1.00 0.00 N ATOM 946 CZ ARG A 120 -13.857 1.965 3.904 1.00 0.00 C ATOM 947 NH1 ARG A 120 -13.758 3.270 4.182 1.00 0.00 N ATOM 948 NH2 ARG A 120 -14.349 1.566 2.749 1.00 0.00 N ATOM 0 H ARG A 120 -10.864 -1.432 4.224 1.00 0.00 H new ATOM 0 HA ARG A 120 -11.424 1.235 3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 120 -9.702 -0.206 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 120 -10.068 1.504 6.042 1.00 0.00 H new ATOM 0 HG2 ARG A 120 -12.089 -0.770 6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 120 -11.560 0.187 7.476 1.00 0.00 H new ATOM 0 HD2 ARG A 120 -13.603 1.203 6.874 1.00 0.00 H new ATOM 0 HD3 ARG A 120 -12.406 2.254 6.142 1.00 0.00 H new ATOM 0 HE ARG A 120 -13.595 0.067 4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 120 -13.370 3.573 5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 120 -14.070 3.962 3.500 1.00 0.00 H new ATOM 0 HH21 ARG A 120 -14.416 0.570 2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 120 -14.663 2.253 2.064 1.00 0.00 H new ATOM 962 N VAL A 121 -8.257 0.621 3.430 1.00 0.00 N ATOM 963 CA VAL A 121 -7.041 1.218 2.951 1.00 0.00 C ATOM 964 C VAL A 121 -7.058 1.310 1.423 1.00 0.00 C ATOM 965 O VAL A 121 -6.528 2.254 0.843 1.00 0.00 O ATOM 966 CB VAL A 121 -5.770 0.470 3.463 1.00 0.00 C ATOM 967 CG1 VAL A 121 -5.697 -0.941 2.960 1.00 0.00 C ATOM 968 CG2 VAL A 121 -4.519 1.230 3.109 1.00 0.00 C ATOM 0 H VAL A 121 -8.198 -0.377 3.630 1.00 0.00 H new ATOM 0 HA VAL A 121 -6.989 2.228 3.358 1.00 0.00 H new ATOM 0 HB VAL A 121 -5.849 0.418 4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 121 -4.795 -1.418 3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 121 -6.573 -1.494 3.299 1.00 0.00 H new ATOM 0 HG13 VAL A 121 -5.670 -0.938 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 121 -3.648 0.688 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 121 -4.451 1.335 2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 121 -4.552 2.218 3.568 1.00 0.00 H new ATOM 978 N TYR A 122 -7.718 0.351 0.787 1.00 0.00 N ATOM 979 CA TYR A 122 -7.825 0.320 -0.654 1.00 0.00 C ATOM 980 C TYR A 122 -8.565 1.554 -1.162 1.00 0.00 C ATOM 981 O TYR A 122 -8.138 2.171 -2.125 1.00 0.00 O ATOM 982 CB TYR A 122 -8.513 -0.969 -1.132 1.00 0.00 C ATOM 983 CG TYR A 122 -8.728 -1.007 -2.626 1.00 0.00 C ATOM 984 CD1 TYR A 122 -7.710 -1.384 -3.489 1.00 0.00 C ATOM 985 CD2 TYR A 122 -9.946 -0.628 -3.173 1.00 0.00 C ATOM 986 CE1 TYR A 122 -7.902 -1.387 -4.854 1.00 0.00 C ATOM 987 CE2 TYR A 122 -10.146 -0.621 -4.528 1.00 0.00 C ATOM 988 CZ TYR A 122 -9.122 -1.003 -5.371 1.00 0.00 C ATOM 989 OH TYR A 122 -9.313 -0.996 -6.734 1.00 0.00 O ATOM 0 H TYR A 122 -8.190 -0.421 1.258 1.00 0.00 H new ATOM 0 HA TYR A 122 -6.817 0.330 -1.069 1.00 0.00 H new ATOM 0 HB2 TYR A 122 -7.910 -1.827 -0.836 1.00 0.00 H new ATOM 0 HB3 TYR A 122 -9.475 -1.068 -0.630 1.00 0.00 H new ATOM 0 HD1 TYR A 122 -6.753 -1.680 -3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 122 -10.752 -0.333 -2.517 1.00 0.00 H new ATOM 0 HE1 TYR A 122 -7.102 -1.688 -5.515 1.00 0.00 H new ATOM 0 HE2 TYR A 122 -11.100 -0.318 -4.935 1.00 0.00 H new ATOM 0 HH TYR A 122 -10.226 -0.702 -6.935 1.00 0.00 H new ATOM 999 N ASN A 123 -9.669 1.897 -0.497 1.00 0.00 N ATOM 1000 CA ASN A 123 -10.462 3.118 -0.835 1.00 0.00 C ATOM 1001 C ASN A 123 -9.564 4.344 -0.852 1.00 0.00 C ATOM 1002 O ASN A 123 -9.544 5.112 -1.825 1.00 0.00 O ATOM 1003 CB ASN A 123 -11.599 3.399 0.180 1.00 0.00 C ATOM 1004 CG ASN A 123 -12.837 2.500 0.111 1.00 0.00 C ATOM 1005 OD1 ASN A 123 -13.946 2.957 0.420 1.00 0.00 O ATOM 1006 ND2 ASN A 123 -12.680 1.252 -0.237 1.00 0.00 N ATOM 0 H ASN A 123 -10.048 1.358 0.281 1.00 0.00 H new ATOM 0 HA ASN A 123 -10.899 2.925 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 123 -11.182 3.323 1.184 1.00 0.00 H new ATOM 0 HB3 ASN A 123 -11.923 4.431 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 123 -13.483 0.624 -0.260 1.00 0.00 H new ATOM 0 HD22 ASN A 123 -11.754 0.905 -0.486 1.00 0.00 H new ATOM 1013 N GLY A 124 -8.803 4.507 0.225 1.00 0.00 N ATOM 1014 CA GLY A 124 -7.912 5.634 0.349 1.00 0.00 C ATOM 1015 C GLY A 124 -6.833 5.608 -0.703 1.00 0.00 C ATOM 1016 O GLY A 124 -6.552 6.619 -1.342 1.00 0.00 O ATOM 0 H GLY A 124 -8.792 3.868 1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 124 -8.481 6.560 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 124 -7.456 5.630 1.339 1.00 0.00 H new ATOM 1020 N TYR A 125 -6.251 4.442 -0.894 1.00 0.00 N ATOM 1021 CA TYR A 125 -5.210 4.238 -1.876 1.00 0.00 C ATOM 1022 C TYR A 125 -5.693 4.560 -3.280 1.00 0.00 C ATOM 1023 O TYR A 125 -5.044 5.291 -3.992 1.00 0.00 O ATOM 1024 CB TYR A 125 -4.684 2.808 -1.798 1.00 0.00 C ATOM 1025 CG TYR A 125 -3.706 2.445 -2.884 1.00 0.00 C ATOM 1026 CD1 TYR A 125 -2.501 3.120 -3.022 1.00 0.00 C ATOM 1027 CD2 TYR A 125 -3.983 1.411 -3.759 1.00 0.00 C ATOM 1028 CE1 TYR A 125 -1.600 2.772 -4.002 1.00 0.00 C ATOM 1029 CE2 TYR A 125 -3.094 1.060 -4.741 1.00 0.00 C ATOM 1030 CZ TYR A 125 -1.901 1.741 -4.859 1.00 0.00 C ATOM 1031 OH TYR A 125 -1.006 1.377 -5.831 1.00 0.00 O ATOM 0 H TYR A 125 -6.491 3.603 -0.366 1.00 0.00 H new ATOM 0 HA TYR A 125 -4.395 4.925 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 125 -4.204 2.663 -0.830 1.00 0.00 H new ATOM 0 HB3 TYR A 125 -5.529 2.120 -1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 125 -2.267 3.932 -2.349 1.00 0.00 H new ATOM 0 HD2 TYR A 125 -4.914 0.872 -3.667 1.00 0.00 H new ATOM 0 HE1 TYR A 125 -0.665 3.304 -4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 125 -3.327 0.253 -5.420 1.00 0.00 H new ATOM 0 HH TYR A 125 -0.999 2.054 -6.539 1.00 0.00 H new ATOM 1041 N MET A 126 -6.858 4.044 -3.639 1.00 0.00 N ATOM 1042 CA MET A 126 -7.478 4.233 -4.963 1.00 0.00 C ATOM 1043 C MET A 126 -7.596 5.721 -5.317 1.00 0.00 C ATOM 1044 O MET A 126 -7.500 6.108 -6.484 1.00 0.00 O ATOM 1045 CB MET A 126 -8.865 3.572 -4.973 1.00 0.00 C ATOM 1046 CG MET A 126 -9.604 3.641 -6.299 1.00 0.00 C ATOM 1047 SD MET A 126 -11.223 2.855 -6.216 1.00 0.00 S ATOM 1048 CE MET A 126 -11.786 3.067 -7.902 1.00 0.00 C ATOM 0 H MET A 126 -7.420 3.468 -3.012 1.00 0.00 H new ATOM 0 HA MET A 126 -6.842 3.765 -5.715 1.00 0.00 H new ATOM 0 HB2 MET A 126 -8.753 2.525 -4.692 1.00 0.00 H new ATOM 0 HB3 MET A 126 -9.480 4.044 -4.207 1.00 0.00 H new ATOM 0 HG2 MET A 126 -9.723 4.684 -6.593 1.00 0.00 H new ATOM 0 HG3 MET A 126 -9.006 3.158 -7.072 1.00 0.00 H new ATOM 0 HE1 MET A 126 -12.779 2.630 -8.012 1.00 0.00 H new ATOM 0 HE2 MET A 126 -11.829 4.130 -8.140 1.00 0.00 H new ATOM 0 HE3 MET A 126 -11.094 2.570 -8.582 1.00 0.00 H new ATOM 1058 N THR A 127 -7.725 6.533 -4.295 1.00 0.00 N ATOM 1059 CA THR A 127 -7.859 7.961 -4.428 1.00 0.00 C ATOM 1060 C THR A 127 -6.553 8.617 -5.004 1.00 0.00 C ATOM 1061 O THR A 127 -6.598 9.707 -5.563 1.00 0.00 O ATOM 1062 CB THR A 127 -8.239 8.578 -3.050 1.00 0.00 C ATOM 1063 OG1 THR A 127 -9.414 7.909 -2.535 1.00 0.00 O ATOM 1064 CG2 THR A 127 -8.545 10.070 -3.161 1.00 0.00 C ATOM 0 H THR A 127 -7.740 6.211 -3.327 1.00 0.00 H new ATOM 0 HA THR A 127 -8.655 8.169 -5.143 1.00 0.00 H new ATOM 0 HB THR A 127 -7.387 8.447 -2.383 1.00 0.00 H new ATOM 0 HG1 THR A 127 -9.180 6.996 -2.268 1.00 0.00 H new ATOM 0 HG21 THR A 127 -8.806 10.462 -2.178 1.00 0.00 H new ATOM 0 HG22 THR A 127 -7.668 10.594 -3.540 1.00 0.00 H new ATOM 0 HG23 THR A 127 -9.381 10.220 -3.845 1.00 0.00 H new ATOM 1072 N TYR A 128 -5.396 7.916 -4.920 1.00 0.00 N ATOM 1073 CA TYR A 128 -4.129 8.505 -5.401 1.00 0.00 C ATOM 1074 C TYR A 128 -4.138 8.659 -6.926 1.00 0.00 C ATOM 1075 O TYR A 128 -3.440 9.491 -7.460 1.00 0.00 O ATOM 1076 CB TYR A 128 -2.857 7.711 -4.921 1.00 0.00 C ATOM 1077 CG TYR A 128 -2.394 6.502 -5.777 1.00 0.00 C ATOM 1078 CD1 TYR A 128 -3.286 5.555 -6.266 1.00 0.00 C ATOM 1079 CD2 TYR A 128 -1.042 6.342 -6.113 1.00 0.00 C ATOM 1080 CE1 TYR A 128 -2.868 4.501 -7.042 1.00 0.00 C ATOM 1081 CE2 TYR A 128 -0.623 5.286 -6.901 1.00 0.00 C ATOM 1082 CZ TYR A 128 -1.542 4.371 -7.361 1.00 0.00 C ATOM 1083 OH TYR A 128 -1.131 3.320 -8.149 1.00 0.00 O ATOM 0 H TYR A 128 -5.316 6.974 -4.537 1.00 0.00 H new ATOM 0 HA TYR A 128 -4.061 9.495 -4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 128 -2.027 8.415 -4.858 1.00 0.00 H new ATOM 0 HB3 TYR A 128 -3.048 7.352 -3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 128 -4.336 5.650 -6.030 1.00 0.00 H new ATOM 0 HD2 TYR A 128 -0.316 7.055 -5.750 1.00 0.00 H new ATOM 0 HE1 TYR A 128 -3.584 3.776 -7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 128 0.421 5.180 -7.154 1.00 0.00 H new ATOM 0 HH TYR A 128 -0.207 3.084 -7.923 1.00 0.00 H new ATOM 1093 N ARG A 129 -5.028 7.906 -7.583 1.00 0.00 N ATOM 1094 CA ARG A 129 -5.137 7.843 -9.056 1.00 0.00 C ATOM 1095 C ARG A 129 -5.659 9.123 -9.688 1.00 0.00 C ATOM 1096 O ARG A 129 -5.820 9.191 -10.905 1.00 0.00 O ATOM 1097 CB ARG A 129 -6.001 6.647 -9.460 1.00 0.00 C ATOM 1098 CG ARG A 129 -5.293 5.316 -9.297 1.00 0.00 C ATOM 1099 CD ARG A 129 -4.555 4.888 -10.571 1.00 0.00 C ATOM 1100 NE ARG A 129 -3.733 5.947 -11.187 1.00 0.00 N ATOM 1101 CZ ARG A 129 -3.749 6.267 -12.497 1.00 0.00 C ATOM 1102 NH1 ARG A 129 -4.600 5.652 -13.335 1.00 0.00 N ATOM 1103 NH2 ARG A 129 -2.939 7.190 -12.962 1.00 0.00 N ATOM 0 H ARG A 129 -5.705 7.312 -7.105 1.00 0.00 H new ATOM 0 HA ARG A 129 -4.125 7.718 -9.440 1.00 0.00 H new ATOM 0 HB2 ARG A 129 -6.910 6.644 -8.858 1.00 0.00 H new ATOM 0 HB3 ARG A 129 -6.308 6.763 -10.500 1.00 0.00 H new ATOM 0 HG2 ARG A 129 -4.582 5.384 -8.474 1.00 0.00 H new ATOM 0 HG3 ARG A 129 -6.021 4.551 -9.027 1.00 0.00 H new ATOM 0 HD2 ARG A 129 -3.914 4.038 -10.336 1.00 0.00 H new ATOM 0 HD3 ARG A 129 -5.287 4.543 -11.301 1.00 0.00 H new ATOM 0 HE ARG A 129 -3.108 6.475 -10.578 1.00 0.00 H new ATOM 0 HH11 ARG A 129 -5.238 4.939 -12.981 1.00 0.00 H new ATOM 0 HH12 ARG A 129 -4.608 5.898 -14.325 1.00 0.00 H new ATOM 0 HH21 ARG A 129 -2.295 7.668 -12.332 1.00 0.00 H new ATOM 0 HH22 ARG A 129 -2.954 7.429 -13.953 1.00 0.00 H new ATOM 1117 N ASP A 130 -5.944 10.102 -8.866 1.00 0.00 N ATOM 1118 CA ASP A 130 -6.371 11.410 -9.341 1.00 0.00 C ATOM 1119 C ASP A 130 -5.128 12.240 -9.674 1.00 0.00 C ATOM 1120 O ASP A 130 -5.131 13.072 -10.577 1.00 0.00 O ATOM 1121 CB ASP A 130 -7.214 12.105 -8.258 1.00 0.00 C ATOM 1122 CG ASP A 130 -7.778 13.456 -8.687 1.00 0.00 C ATOM 1123 OD1 ASP A 130 -8.808 13.474 -9.389 1.00 0.00 O ATOM 1124 OD2 ASP A 130 -7.211 14.494 -8.289 1.00 0.00 O ATOM 0 H ASP A 130 -5.889 10.023 -7.851 1.00 0.00 H new ATOM 0 HA ASP A 130 -6.984 11.305 -10.236 1.00 0.00 H new ATOM 0 HB2 ASP A 130 -8.039 11.450 -7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 130 -6.601 12.244 -7.368 1.00 0.00 H new ATOM 1129 N TYR A 131 -4.027 11.946 -8.974 1.00 0.00 N ATOM 1130 CA TYR A 131 -2.792 12.691 -9.173 1.00 0.00 C ATOM 1131 C TYR A 131 -1.644 11.785 -9.614 1.00 0.00 C ATOM 1132 O TYR A 131 -0.687 12.248 -10.233 1.00 0.00 O ATOM 1133 CB TYR A 131 -2.388 13.444 -7.894 1.00 0.00 C ATOM 1134 CG TYR A 131 -3.430 14.419 -7.392 1.00 0.00 C ATOM 1135 CD1 TYR A 131 -3.751 15.556 -8.122 1.00 0.00 C ATOM 1136 CD2 TYR A 131 -4.103 14.192 -6.197 1.00 0.00 C ATOM 1137 CE1 TYR A 131 -4.710 16.440 -7.674 1.00 0.00 C ATOM 1138 CE2 TYR A 131 -5.066 15.071 -5.745 1.00 0.00 C ATOM 1139 CZ TYR A 131 -5.363 16.194 -6.486 1.00 0.00 C ATOM 1140 OH TYR A 131 -6.334 17.060 -6.052 1.00 0.00 O ATOM 0 H TYR A 131 -3.971 11.206 -8.274 1.00 0.00 H new ATOM 0 HA TYR A 131 -2.986 13.411 -9.968 1.00 0.00 H new ATOM 0 HB2 TYR A 131 -2.179 12.717 -7.109 1.00 0.00 H new ATOM 0 HB3 TYR A 131 -1.461 13.986 -8.082 1.00 0.00 H new ATOM 0 HD1 TYR A 131 -3.242 15.751 -9.054 1.00 0.00 H new ATOM 0 HD2 TYR A 131 -3.869 13.314 -5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 131 -4.948 17.321 -8.252 1.00 0.00 H new ATOM 0 HE2 TYR A 131 -5.583 14.880 -4.817 1.00 0.00 H new ATOM 0 HH TYR A 131 -6.697 16.743 -5.199 1.00 0.00 H new ATOM 1150 N VAL A 132 -1.728 10.518 -9.267 1.00 0.00 N ATOM 1151 CA VAL A 132 -0.703 9.553 -9.587 1.00 0.00 C ATOM 1152 C VAL A 132 -1.329 8.431 -10.397 1.00 0.00 C ATOM 1153 O VAL A 132 -1.134 8.401 -11.610 1.00 0.00 O ATOM 1154 CB VAL A 132 -0.027 8.961 -8.312 1.00 0.00 C ATOM 1155 CG1 VAL A 132 1.126 8.033 -8.688 1.00 0.00 C ATOM 1156 CG2 VAL A 132 0.462 10.065 -7.378 1.00 0.00 C ATOM 1157 OXT VAL A 132 -2.094 7.608 -9.826 1.00 0.00 O ATOM 0 H VAL A 132 -2.517 10.128 -8.751 1.00 0.00 H new ATOM 0 HA VAL A 132 0.074 10.061 -10.158 1.00 0.00 H new ATOM 0 HB VAL A 132 -0.781 8.380 -7.781 1.00 0.00 H new ATOM 0 HG11 VAL A 132 1.581 7.633 -7.782 1.00 0.00 H new ATOM 0 HG12 VAL A 132 0.748 7.212 -9.297 1.00 0.00 H new ATOM 0 HG13 VAL A 132 1.873 8.591 -9.253 1.00 0.00 H new ATOM 0 HG21 VAL A 132 0.928 9.619 -6.500 1.00 0.00 H new ATOM 0 HG22 VAL A 132 1.191 10.686 -7.899 1.00 0.00 H new ATOM 0 HG23 VAL A 132 -0.383 10.680 -7.068 1.00 0.00 H new