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 -93:sc= 1.25 USER MOD Set 1.2: A 128 TYR OH : rot 150:sc= 0.182 USER MOD Set 2.1: A 95 LYS NZ :NH3+ 163:sc= -0.132 (180deg=-0.654) USER MOD Set 2.2: A 101 TYR OH : rot 180:sc= 0.0909 USER MOD Single : A 72 LYS NZ :NH3+ -160:sc= 0.418! (180deg=-1.38!) USER MOD Single : A 76 LYS NZ :NH3+ -143:sc= 1.01 (180deg=0.741) USER MOD Single : A 77 LYS NZ :NH3+ -168:sc= 0.563 (180deg=0.279) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ -156:sc= 0.926 (180deg=0.576) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 SER OG : rot 88:sc= 1.24 USER MOD Single : A 88 LYS NZ :NH3+ 147:sc= -0.163 (180deg=-2.58!) USER MOD Single : A 93 TYR OH : rot 165:sc= 0 USER MOD Single : A 94 GLN :FLIP amide:sc= -0.122 F(o=-4.9!,f=-0.12) USER MOD Single : A 99 LYS NZ :NH3+ -140:sc= -1.03! (180deg=-3.24!) 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= -1.91 X(o=-1.9,f=-2.2) USER MOD Single : A 107 SER OG : rot -22:sc= 0.0816 USER MOD Single : A 111 LYS NZ :NH3+ -156:sc= 1.12 (180deg=1.06) USER MOD Single : A 118 TYR OH : rot 180:sc= 0 USER MOD Single : A 122 TYR OH : rot 180:sc= 0 USER MOD Single : A 123 ASN : amide:sc= -0.0158! X(o=-0.016!,f=-0.069) USER MOD Single : A 126 MET CE :methyl 144:sc= -0.168 (180deg=-1.45) USER MOD Single : A 127 THR OG1 : rot 98:sc= 1.26 USER MOD Single : A 131 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N GLU A 71 8.038 -6.610 -0.001 1.00 0.00 N ATOM 152 CA GLU A 71 7.037 -5.579 -0.313 1.00 0.00 C ATOM 153 C GLU A 71 5.602 -5.901 0.115 1.00 0.00 C ATOM 154 O GLU A 71 4.955 -5.094 0.766 1.00 0.00 O ATOM 155 CB GLU A 71 7.115 -5.163 -1.799 1.00 0.00 C ATOM 156 CG GLU A 71 7.536 -6.286 -2.769 1.00 0.00 C ATOM 157 CD GLU A 71 6.653 -7.526 -2.728 1.00 0.00 C ATOM 158 OE1 GLU A 71 6.932 -8.435 -1.907 1.00 0.00 O ATOM 159 OE2 GLU A 71 5.662 -7.598 -3.447 1.00 0.00 O ATOM 0 HA GLU A 71 7.310 -4.728 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 71 6.140 -4.784 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.821 -4.338 -1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.536 -5.890 -3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 71 8.561 -6.579 -2.542 1.00 0.00 H new ATOM 166 N LYS A 72 5.146 -7.064 -0.199 1.00 0.00 N ATOM 167 CA LYS A 72 3.794 -7.486 0.111 1.00 0.00 C ATOM 168 C LYS A 72 3.550 -7.612 1.611 1.00 0.00 C ATOM 169 O LYS A 72 2.427 -7.452 2.082 1.00 0.00 O ATOM 170 CB LYS A 72 3.494 -8.771 -0.622 1.00 0.00 C ATOM 171 CG LYS A 72 4.534 -9.832 -0.408 1.00 0.00 C ATOM 172 CD LYS A 72 4.309 -11.034 -1.316 1.00 0.00 C ATOM 173 CE LYS A 72 4.767 -10.825 -2.792 1.00 0.00 C ATOM 174 NZ LYS A 72 4.100 -9.704 -3.511 1.00 0.00 N ATOM 0 H LYS A 72 5.698 -7.770 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 72 3.105 -6.714 -0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.526 -9.150 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.412 -8.562 -1.689 1.00 0.00 H new ATOM 0 HG2 LYS A 72 5.523 -9.415 -0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 72 4.516 -10.154 0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.841 -11.891 -0.902 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.248 -11.284 -1.310 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.843 -10.652 -2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 72 4.588 -11.747 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.198 -9.843 -4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.091 -9.682 -3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.545 -8.804 -3.239 1.00 0.00 H new ATOM 188 N ALA A 73 4.593 -7.892 2.347 1.00 0.00 N ATOM 189 CA ALA A 73 4.523 -7.957 3.798 1.00 0.00 C ATOM 190 C ALA A 73 4.827 -6.577 4.402 1.00 0.00 C ATOM 191 O ALA A 73 4.557 -6.309 5.580 1.00 0.00 O ATOM 192 CB ALA A 73 5.490 -8.993 4.329 1.00 0.00 C ATOM 0 H ALA A 73 5.519 -8.083 1.965 1.00 0.00 H new ATOM 0 HA ALA A 73 3.514 -8.251 4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 73 5.424 -9.028 5.416 1.00 0.00 H new ATOM 0 HB2 ALA A 73 5.238 -9.971 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 73 6.505 -8.727 4.035 1.00 0.00 H new ATOM 198 N ALA A 74 5.460 -5.739 3.613 1.00 0.00 N ATOM 199 CA ALA A 74 5.810 -4.381 3.998 1.00 0.00 C ATOM 200 C ALA A 74 4.608 -3.468 3.878 1.00 0.00 C ATOM 201 O ALA A 74 4.308 -2.715 4.795 1.00 0.00 O ATOM 202 CB ALA A 74 6.967 -3.875 3.136 1.00 0.00 C ATOM 0 H ALA A 74 5.754 -5.982 2.667 1.00 0.00 H new ATOM 0 HA ALA A 74 6.129 -4.381 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.223 -2.857 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.834 -4.521 3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 74 6.671 -3.885 2.087 1.00 0.00 H new ATOM 208 N VAL A 75 3.905 -3.574 2.773 1.00 0.00 N ATOM 209 CA VAL A 75 2.741 -2.747 2.520 1.00 0.00 C ATOM 210 C VAL A 75 1.622 -3.028 3.528 1.00 0.00 C ATOM 211 O VAL A 75 0.939 -2.110 3.956 1.00 0.00 O ATOM 212 CB VAL A 75 2.238 -2.882 1.053 1.00 0.00 C ATOM 213 CG1 VAL A 75 0.981 -2.058 0.819 1.00 0.00 C ATOM 214 CG2 VAL A 75 3.328 -2.433 0.089 1.00 0.00 C ATOM 0 H VAL A 75 4.121 -4.233 2.025 1.00 0.00 H new ATOM 0 HA VAL A 75 3.050 -1.711 2.656 1.00 0.00 H new ATOM 0 HB VAL A 75 1.997 -3.930 0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 75 0.657 -2.175 -0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 75 0.192 -2.401 1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 75 1.193 -1.007 1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 75 2.970 -2.530 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.583 -1.392 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.213 -3.055 0.225 1.00 0.00 H new ATOM 224 N LYS A 76 1.492 -4.294 3.969 1.00 0.00 N ATOM 225 CA LYS A 76 0.469 -4.650 4.971 1.00 0.00 C ATOM 226 C LYS A 76 0.685 -3.894 6.281 1.00 0.00 C ATOM 227 O LYS A 76 -0.270 -3.629 7.027 1.00 0.00 O ATOM 228 CB LYS A 76 0.436 -6.140 5.287 1.00 0.00 C ATOM 229 CG LYS A 76 0.090 -7.052 4.127 1.00 0.00 C ATOM 230 CD LYS A 76 -0.069 -8.486 4.617 1.00 0.00 C ATOM 231 CE LYS A 76 -0.392 -9.448 3.482 1.00 0.00 C ATOM 232 NZ LYS A 76 0.740 -9.617 2.542 1.00 0.00 N ATOM 0 H LYS A 76 2.070 -5.073 3.655 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.482 -4.367 4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.412 -6.432 5.676 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -0.288 -6.307 6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.833 -6.717 3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 76 0.873 -7.003 3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 76 0.850 -8.804 5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.862 -8.527 5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.662 -10.418 3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -1.262 -9.082 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.376 -9.705 1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.368 -8.790 2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.273 -10.475 2.791 1.00 0.00 H new ATOM 246 N LYS A 77 1.940 -3.535 6.545 1.00 0.00 N ATOM 247 CA LYS A 77 2.294 -2.807 7.745 1.00 0.00 C ATOM 248 C LYS A 77 1.670 -1.436 7.712 1.00 0.00 C ATOM 249 O LYS A 77 1.100 -0.977 8.720 1.00 0.00 O ATOM 250 CB LYS A 77 3.812 -2.670 7.896 1.00 0.00 C ATOM 251 CG LYS A 77 4.560 -3.980 8.034 1.00 0.00 C ATOM 252 CD LYS A 77 6.053 -3.738 8.235 1.00 0.00 C ATOM 253 CE LYS A 77 6.841 -5.042 8.317 1.00 0.00 C ATOM 254 NZ LYS A 77 6.833 -5.789 7.031 1.00 0.00 N ATOM 0 H LYS A 77 2.729 -3.742 5.933 1.00 0.00 H new ATOM 0 HA LYS A 77 1.917 -3.370 8.599 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.202 -2.135 7.030 1.00 0.00 H new ATOM 0 HB3 LYS A 77 4.021 -2.055 8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 77 4.162 -4.543 8.878 1.00 0.00 H new ATOM 0 HG3 LYS A 77 4.403 -4.588 7.143 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.436 -3.135 7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.207 -3.164 9.149 1.00 0.00 H new ATOM 0 HE2 LYS A 77 7.870 -4.824 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 77 6.419 -5.670 9.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 7.200 -6.750 7.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.860 -5.844 6.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.434 -5.296 6.340 1.00 0.00 H new ATOM 268 N MET A 78 1.747 -0.797 6.560 1.00 0.00 N ATOM 269 CA MET A 78 1.190 0.520 6.398 1.00 0.00 C ATOM 270 C MET A 78 -0.291 0.463 6.162 1.00 0.00 C ATOM 271 O MET A 78 -1.012 1.345 6.601 1.00 0.00 O ATOM 272 CB MET A 78 1.887 1.323 5.309 1.00 0.00 C ATOM 273 CG MET A 78 3.251 1.844 5.711 1.00 0.00 C ATOM 274 SD MET A 78 3.157 2.903 7.176 1.00 0.00 S ATOM 275 CE MET A 78 4.858 3.459 7.295 1.00 0.00 C ATOM 0 H MET A 78 2.192 -1.175 5.724 1.00 0.00 H new ATOM 0 HA MET A 78 1.365 1.046 7.337 1.00 0.00 H new ATOM 0 HB2 MET A 78 1.994 0.698 4.422 1.00 0.00 H new ATOM 0 HB3 MET A 78 1.254 2.166 5.031 1.00 0.00 H new ATOM 0 HG2 MET A 78 3.917 1.005 5.911 1.00 0.00 H new ATOM 0 HG3 MET A 78 3.685 2.405 4.883 1.00 0.00 H new ATOM 0 HE1 MET A 78 4.964 4.123 8.153 1.00 0.00 H new ATOM 0 HE2 MET A 78 5.514 2.598 7.419 1.00 0.00 H new ATOM 0 HE3 MET A 78 5.130 3.994 6.385 1.00 0.00 H new ATOM 285 N ALA A 79 -0.740 -0.595 5.499 1.00 0.00 N ATOM 286 CA ALA A 79 -2.153 -0.817 5.223 1.00 0.00 C ATOM 287 C ALA A 79 -2.955 -0.748 6.509 1.00 0.00 C ATOM 288 O ALA A 79 -3.786 0.108 6.676 1.00 0.00 O ATOM 289 CB ALA A 79 -2.356 -2.171 4.549 1.00 0.00 C ATOM 0 H ALA A 79 -0.130 -1.327 5.136 1.00 0.00 H new ATOM 0 HA ALA A 79 -2.502 -0.036 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -3.417 -2.323 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -1.803 -2.197 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -1.994 -2.962 5.206 1.00 0.00 H new ATOM 295 N LYS A 80 -2.623 -1.610 7.439 1.00 0.00 N ATOM 296 CA LYS A 80 -3.297 -1.660 8.743 1.00 0.00 C ATOM 297 C LYS A 80 -3.091 -0.363 9.549 1.00 0.00 C ATOM 298 O LYS A 80 -3.846 -0.050 10.455 1.00 0.00 O ATOM 299 CB LYS A 80 -2.859 -2.902 9.554 1.00 0.00 C ATOM 300 CG LYS A 80 -1.430 -2.887 10.135 1.00 0.00 C ATOM 301 CD LYS A 80 -1.398 -2.277 11.543 1.00 0.00 C ATOM 302 CE LYS A 80 0.015 -2.184 12.104 1.00 0.00 C ATOM 303 NZ LYS A 80 0.838 -1.174 11.392 1.00 0.00 N ATOM 0 H LYS A 80 -1.881 -2.301 7.328 1.00 0.00 H new ATOM 0 HA LYS A 80 -4.366 -1.749 8.548 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -3.559 -3.033 10.379 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -2.955 -3.778 8.912 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -1.040 -3.904 10.170 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -0.775 -2.317 9.476 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -1.841 -1.281 11.515 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -2.012 -2.880 12.211 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -0.033 -1.930 13.163 1.00 0.00 H new ATOM 0 HE3 LYS A 80 0.497 -3.159 12.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 1.845 -1.408 11.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 0.590 -1.173 10.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.656 -0.232 11.794 1.00 0.00 H new ATOM 317 N ALA A 81 -2.049 0.364 9.226 1.00 0.00 N ATOM 318 CA ALA A 81 -1.753 1.586 9.920 1.00 0.00 C ATOM 319 C ALA A 81 -2.648 2.715 9.405 1.00 0.00 C ATOM 320 O ALA A 81 -3.018 3.627 10.155 1.00 0.00 O ATOM 321 CB ALA A 81 -0.275 1.921 9.780 1.00 0.00 C ATOM 0 H ALA A 81 -1.392 0.126 8.483 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.963 1.461 10.982 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.061 2.849 10.310 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.323 1.114 10.205 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -0.027 2.040 8.725 1.00 0.00 H new ATOM 327 N ILE A 82 -2.975 2.657 8.129 1.00 0.00 N ATOM 328 CA ILE A 82 -3.874 3.613 7.508 1.00 0.00 C ATOM 329 C ILE A 82 -5.326 3.173 7.774 1.00 0.00 C ATOM 330 O ILE A 82 -6.233 4.001 7.879 1.00 0.00 O ATOM 331 CB ILE A 82 -3.611 3.718 5.981 1.00 0.00 C ATOM 332 CG1 ILE A 82 -2.172 4.172 5.732 1.00 0.00 C ATOM 333 CG2 ILE A 82 -4.595 4.687 5.318 1.00 0.00 C ATOM 334 CD1 ILE A 82 -1.789 4.213 4.276 1.00 0.00 C ATOM 0 H ILE A 82 -2.624 1.943 7.490 1.00 0.00 H new ATOM 0 HA ILE A 82 -3.701 4.599 7.939 1.00 0.00 H new ATOM 0 HB ILE A 82 -3.759 2.733 5.538 1.00 0.00 H new ATOM 0 HG12 ILE A 82 -2.035 5.164 6.162 1.00 0.00 H new ATOM 0 HG13 ILE A 82 -1.493 3.500 6.258 1.00 0.00 H new ATOM 0 HG21 ILE A 82 -4.388 4.741 4.249 1.00 0.00 H new ATOM 0 HG22 ILE A 82 -5.614 4.333 5.473 1.00 0.00 H new ATOM 0 HG23 ILE A 82 -4.484 5.677 5.760 1.00 0.00 H new ATOM 0 HD11 ILE A 82 -0.755 4.544 4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 82 -1.892 3.217 3.844 1.00 0.00 H new ATOM 0 HD13 ILE A 82 -2.442 4.907 3.747 1.00 0.00 H new ATOM 346 N MET A 83 -5.508 1.839 7.872 1.00 0.00 N ATOM 347 CA MET A 83 -6.778 1.183 8.235 1.00 0.00 C ATOM 348 C MET A 83 -7.429 1.885 9.420 1.00 0.00 C ATOM 349 O MET A 83 -8.645 2.090 9.456 1.00 0.00 O ATOM 350 CB MET A 83 -6.500 -0.280 8.629 1.00 0.00 C ATOM 351 CG MET A 83 -7.647 -0.960 9.362 1.00 0.00 C ATOM 352 SD MET A 83 -7.187 -2.560 10.064 1.00 0.00 S ATOM 353 CE MET A 83 -8.700 -2.958 10.950 1.00 0.00 C ATOM 0 H MET A 83 -4.755 1.173 7.696 1.00 0.00 H new ATOM 0 HA MET A 83 -7.448 1.231 7.376 1.00 0.00 H new ATOM 0 HB2 MET A 83 -6.272 -0.849 7.728 1.00 0.00 H new ATOM 0 HB3 MET A 83 -5.612 -0.312 9.260 1.00 0.00 H new ATOM 0 HG2 MET A 83 -7.999 -0.307 10.161 1.00 0.00 H new ATOM 0 HG3 MET A 83 -8.480 -1.098 8.673 1.00 0.00 H new ATOM 0 HE1 MET A 83 -8.588 -3.922 11.446 1.00 0.00 H new ATOM 0 HE2 MET A 83 -8.899 -2.188 11.695 1.00 0.00 H new ATOM 0 HE3 MET A 83 -9.532 -3.005 10.247 1.00 0.00 H new ATOM 363 N ALA A 84 -6.609 2.233 10.387 1.00 0.00 N ATOM 364 CA ALA A 84 -7.062 2.934 11.550 1.00 0.00 C ATOM 365 C ALA A 84 -6.953 4.443 11.330 1.00 0.00 C ATOM 366 O ALA A 84 -7.971 5.151 11.288 1.00 0.00 O ATOM 367 CB ALA A 84 -6.243 2.507 12.762 1.00 0.00 C ATOM 0 H ALA A 84 -5.609 2.034 10.381 1.00 0.00 H new ATOM 0 HA ALA A 84 -8.108 2.688 11.732 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -6.592 3.044 13.644 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -6.359 1.435 12.920 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -5.192 2.737 12.590 1.00 0.00 H new ATOM 373 N ASP A 85 -5.732 4.917 11.111 1.00 0.00 N ATOM 374 CA ASP A 85 -5.467 6.337 10.975 1.00 0.00 C ATOM 375 C ASP A 85 -5.356 6.777 9.522 1.00 0.00 C ATOM 376 O ASP A 85 -4.447 6.335 8.787 1.00 0.00 O ATOM 377 CB ASP A 85 -4.199 6.741 11.732 1.00 0.00 C ATOM 378 CG ASP A 85 -3.715 8.107 11.298 1.00 0.00 C ATOM 379 OD1 ASP A 85 -4.410 9.090 11.525 1.00 0.00 O ATOM 380 OD2 ASP A 85 -2.659 8.169 10.615 1.00 0.00 O ATOM 0 H ASP A 85 -4.904 4.328 11.024 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.326 6.846 11.413 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -4.398 6.746 12.804 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -3.417 6.002 11.557 1.00 0.00 H new ATOM 385 N PRO A 86 -6.246 7.666 9.089 1.00 0.00 N ATOM 386 CA PRO A 86 -6.234 8.196 7.749 1.00 0.00 C ATOM 387 C PRO A 86 -5.415 9.498 7.623 1.00 0.00 C ATOM 388 O PRO A 86 -5.300 10.039 6.532 1.00 0.00 O ATOM 389 CB PRO A 86 -7.714 8.475 7.498 1.00 0.00 C ATOM 390 CG PRO A 86 -8.263 8.864 8.836 1.00 0.00 C ATOM 391 CD PRO A 86 -7.379 8.211 9.879 1.00 0.00 C ATOM 0 HA PRO A 86 -5.770 7.512 7.039 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -7.848 9.274 6.768 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -8.221 7.595 7.103 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -8.263 9.948 8.953 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -9.296 8.532 8.942 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -7.039 8.931 10.623 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -7.908 7.424 10.416 1.00 0.00 H new ATOM 399 N SER A 87 -4.844 9.979 8.723 1.00 0.00 N ATOM 400 CA SER A 87 -4.089 11.225 8.698 1.00 0.00 C ATOM 401 C SER A 87 -2.733 10.983 8.039 1.00 0.00 C ATOM 402 O SER A 87 -2.371 11.646 7.099 1.00 0.00 O ATOM 403 CB SER A 87 -3.895 11.734 10.123 1.00 0.00 C ATOM 404 OG SER A 87 -5.097 11.593 10.869 1.00 0.00 O ATOM 0 H SER A 87 -4.890 9.528 9.637 1.00 0.00 H new ATOM 0 HA SER A 87 -4.636 11.974 8.126 1.00 0.00 H new ATOM 0 HB2 SER A 87 -3.092 11.179 10.608 1.00 0.00 H new ATOM 0 HB3 SER A 87 -3.592 12.781 10.104 1.00 0.00 H new ATOM 0 HG SER A 87 -5.126 10.702 11.277 1.00 0.00 H new ATOM 410 N LYS A 88 -2.045 9.950 8.512 1.00 0.00 N ATOM 411 CA LYS A 88 -0.717 9.559 8.017 1.00 0.00 C ATOM 412 C LYS A 88 -0.769 8.964 6.588 1.00 0.00 C ATOM 413 O LYS A 88 0.251 8.663 5.974 1.00 0.00 O ATOM 414 CB LYS A 88 -0.031 8.648 9.099 1.00 0.00 C ATOM 415 CG LYS A 88 0.988 7.590 8.650 1.00 0.00 C ATOM 416 CD LYS A 88 0.339 6.304 8.060 1.00 0.00 C ATOM 417 CE LYS A 88 -0.442 5.478 9.080 1.00 0.00 C ATOM 418 NZ LYS A 88 -1.787 6.026 9.419 1.00 0.00 N ATOM 0 H LYS A 88 -2.392 9.349 9.259 1.00 0.00 H new ATOM 0 HA LYS A 88 -0.086 10.438 7.888 1.00 0.00 H new ATOM 0 HB2 LYS A 88 0.469 9.304 9.811 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.822 8.132 9.643 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.648 8.029 7.902 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.610 7.314 9.501 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -0.331 6.587 7.248 1.00 0.00 H new ATOM 0 HD3 LYS A 88 1.121 5.681 7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 88 -0.563 4.466 8.693 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.146 5.402 9.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 -2.441 5.242 9.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 -1.712 6.637 10.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 -2.148 6.581 8.617 1.00 0.00 H new ATOM 432 N ALA A 89 -1.975 8.783 6.090 1.00 0.00 N ATOM 433 CA ALA A 89 -2.207 8.170 4.796 1.00 0.00 C ATOM 434 C ALA A 89 -1.495 8.898 3.656 1.00 0.00 C ATOM 435 O ALA A 89 -0.977 8.254 2.754 1.00 0.00 O ATOM 436 CB ALA A 89 -3.692 8.105 4.507 1.00 0.00 C ATOM 0 H ALA A 89 -2.829 9.059 6.575 1.00 0.00 H new ATOM 0 HA ALA A 89 -1.790 7.164 4.848 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.853 7.643 3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -4.187 7.512 5.276 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.106 9.113 4.503 1.00 0.00 H new ATOM 442 N ASP A 90 -1.422 10.214 3.741 1.00 0.00 N ATOM 443 CA ASP A 90 -0.890 11.056 2.655 1.00 0.00 C ATOM 444 C ASP A 90 0.540 10.663 2.280 1.00 0.00 C ATOM 445 O ASP A 90 0.821 10.404 1.091 1.00 0.00 O ATOM 446 CB ASP A 90 -0.995 12.565 2.998 1.00 0.00 C ATOM 447 CG ASP A 90 -0.116 13.001 4.169 1.00 0.00 C ATOM 448 OD1 ASP A 90 0.025 12.209 5.135 1.00 0.00 O ATOM 449 OD2 ASP A 90 0.413 14.123 4.129 1.00 0.00 O ATOM 0 H ASP A 90 -1.727 10.741 4.560 1.00 0.00 H new ATOM 0 HA ASP A 90 -1.512 10.878 1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 90 -0.723 13.147 2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 90 -2.033 12.803 3.229 1.00 0.00 H new ATOM 454 N ASP A 91 1.406 10.562 3.277 1.00 0.00 N ATOM 455 CA ASP A 91 2.805 10.136 3.091 1.00 0.00 C ATOM 456 C ASP A 91 2.887 8.820 2.354 1.00 0.00 C ATOM 457 O ASP A 91 3.535 8.718 1.311 1.00 0.00 O ATOM 458 CB ASP A 91 3.529 10.001 4.435 1.00 0.00 C ATOM 459 CG ASP A 91 4.908 9.344 4.296 1.00 0.00 C ATOM 460 OD1 ASP A 91 5.874 10.042 3.924 1.00 0.00 O ATOM 461 OD2 ASP A 91 5.015 8.113 4.547 1.00 0.00 O ATOM 0 H ASP A 91 1.167 10.772 4.246 1.00 0.00 H new ATOM 0 HA ASP A 91 3.292 10.909 2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 91 3.644 10.988 4.883 1.00 0.00 H new ATOM 0 HB3 ASP A 91 2.916 9.411 5.117 1.00 0.00 H new ATOM 466 N VAL A 92 2.137 7.848 2.829 1.00 0.00 N ATOM 467 CA VAL A 92 2.195 6.508 2.295 1.00 0.00 C ATOM 468 C VAL A 92 1.639 6.471 0.865 1.00 0.00 C ATOM 469 O VAL A 92 2.127 5.725 0.022 1.00 0.00 O ATOM 470 CB VAL A 92 1.439 5.513 3.198 1.00 0.00 C ATOM 471 CG1 VAL A 92 1.673 4.089 2.742 1.00 0.00 C ATOM 472 CG2 VAL A 92 1.852 5.675 4.655 1.00 0.00 C ATOM 0 H VAL A 92 1.473 7.966 3.594 1.00 0.00 H new ATOM 0 HA VAL A 92 3.242 6.205 2.267 1.00 0.00 H new ATOM 0 HB VAL A 92 0.374 5.733 3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 92 1.130 3.404 3.394 1.00 0.00 H new ATOM 0 HG12 VAL A 92 1.319 3.972 1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 92 2.738 3.863 2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 92 1.304 4.961 5.270 1.00 0.00 H new ATOM 0 HG22 VAL A 92 2.922 5.491 4.752 1.00 0.00 H new ATOM 0 HG23 VAL A 92 1.626 6.688 4.987 1.00 0.00 H new ATOM 482 N TYR A 93 0.646 7.313 0.585 1.00 0.00 N ATOM 483 CA TYR A 93 0.101 7.423 -0.772 1.00 0.00 C ATOM 484 C TYR A 93 1.163 7.951 -1.719 1.00 0.00 C ATOM 485 O TYR A 93 1.265 7.515 -2.868 1.00 0.00 O ATOM 486 CB TYR A 93 -1.157 8.312 -0.825 1.00 0.00 C ATOM 487 CG TYR A 93 -2.437 7.645 -0.346 1.00 0.00 C ATOM 488 CD1 TYR A 93 -2.446 6.815 0.754 1.00 0.00 C ATOM 489 CD2 TYR A 93 -3.631 7.845 -1.017 1.00 0.00 C ATOM 490 CE1 TYR A 93 -3.591 6.202 1.189 1.00 0.00 C ATOM 491 CE2 TYR A 93 -4.794 7.234 -0.596 1.00 0.00 C ATOM 492 CZ TYR A 93 -4.768 6.412 0.514 1.00 0.00 C ATOM 493 OH TYR A 93 -5.923 5.794 0.940 1.00 0.00 O ATOM 0 H TYR A 93 0.204 7.925 1.271 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.199 6.423 -1.086 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.981 9.201 -0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -1.303 8.648 -1.852 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.524 6.643 1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -3.652 8.489 -1.883 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -3.568 5.559 2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -5.718 7.397 -1.130 1.00 0.00 H new ATOM 0 HH TYR A 93 -6.697 6.217 0.513 1.00 0.00 H new ATOM 503 N GLN A 94 1.979 8.870 -1.223 1.00 0.00 N ATOM 504 CA GLN A 94 3.069 9.401 -2.014 1.00 0.00 C ATOM 505 C GLN A 94 4.170 8.377 -2.128 1.00 0.00 C ATOM 506 O GLN A 94 4.708 8.183 -3.198 1.00 0.00 O ATOM 507 CB GLN A 94 3.610 10.744 -1.477 1.00 0.00 C ATOM 508 CG GLN A 94 3.065 12.006 -2.186 1.00 0.00 C ATOM 509 CD GLN A 94 1.594 12.366 -1.923 1.00 0.00 C ATOM 510 OE1 GLN A 94 0.764 11.409 -1.643 1.00 0.00 O flip ATOM 511 NE2 GLN A 94 1.229 13.524 -1.972 1.00 0.00 N flip ATOM 0 H GLN A 94 1.905 9.258 -0.283 1.00 0.00 H new ATOM 0 HA GLN A 94 2.672 9.615 -3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 94 3.374 10.813 -0.415 1.00 0.00 H new ATOM 0 HB3 GLN A 94 4.697 10.740 -1.563 1.00 0.00 H new ATOM 0 HG2 GLN A 94 3.681 12.855 -1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 94 3.196 11.876 -3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 94 1.899 14.261 -2.194 1.00 0.00 H new ATOM 0 HE22 GLN A 94 0.253 13.759 -1.791 1.00 0.00 H new ATOM 520 N LYS A 95 4.444 7.690 -1.026 1.00 0.00 N ATOM 521 CA LYS A 95 5.456 6.642 -0.960 1.00 0.00 C ATOM 522 C LYS A 95 5.098 5.516 -1.961 1.00 0.00 C ATOM 523 O LYS A 95 5.981 4.873 -2.554 1.00 0.00 O ATOM 524 CB LYS A 95 5.538 6.100 0.498 1.00 0.00 C ATOM 525 CG LYS A 95 6.826 5.332 0.886 1.00 0.00 C ATOM 526 CD LYS A 95 7.019 4.043 0.107 1.00 0.00 C ATOM 527 CE LYS A 95 8.272 3.317 0.526 1.00 0.00 C ATOM 528 NZ LYS A 95 8.530 2.148 -0.351 1.00 0.00 N ATOM 0 H LYS A 95 3.963 7.847 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 95 6.433 7.041 -1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 95 5.426 6.943 1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 95 4.686 5.440 0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 95 7.688 5.979 0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 95 6.796 5.103 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 95 6.156 3.395 0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 95 7.068 4.266 -0.959 1.00 0.00 H new ATOM 0 HE2 LYS A 95 9.121 3.999 0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 95 8.176 2.986 1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 9.517 1.841 -0.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 7.893 1.369 -0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 8.361 2.413 -1.342 1.00 0.00 H new ATOM 542 N TRP A 96 3.817 5.273 -2.156 1.00 0.00 N ATOM 543 CA TRP A 96 3.418 4.278 -3.112 1.00 0.00 C ATOM 544 C TRP A 96 3.731 4.707 -4.551 1.00 0.00 C ATOM 545 O TRP A 96 4.335 3.942 -5.309 1.00 0.00 O ATOM 546 CB TRP A 96 1.973 3.781 -2.927 1.00 0.00 C ATOM 547 CG TRP A 96 1.776 2.857 -1.732 1.00 0.00 C ATOM 548 CD1 TRP A 96 2.606 1.842 -1.331 1.00 0.00 C ATOM 549 CD2 TRP A 96 0.655 2.822 -0.829 1.00 0.00 C ATOM 550 NE1 TRP A 96 2.084 1.206 -0.230 1.00 0.00 N ATOM 551 CE2 TRP A 96 0.887 1.781 0.092 1.00 0.00 C ATOM 552 CE3 TRP A 96 -0.513 3.568 -0.703 1.00 0.00 C ATOM 553 CZ2 TRP A 96 -0.009 1.474 1.116 1.00 0.00 C ATOM 554 CZ3 TRP A 96 -1.400 3.261 0.310 1.00 0.00 C ATOM 555 CH2 TRP A 96 -1.144 2.224 1.206 1.00 0.00 C ATOM 0 H TRP A 96 3.053 5.744 -1.672 1.00 0.00 H new ATOM 0 HA TRP A 96 4.034 3.402 -2.907 1.00 0.00 H new ATOM 0 HB2 TRP A 96 1.316 4.644 -2.817 1.00 0.00 H new ATOM 0 HB3 TRP A 96 1.663 3.257 -3.831 1.00 0.00 H new ATOM 0 HD1 TRP A 96 3.537 1.580 -1.812 1.00 0.00 H new ATOM 0 HE1 TRP A 96 2.520 0.429 0.267 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -0.723 4.376 -1.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 0.189 0.672 1.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.309 3.835 0.410 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -1.859 2.011 1.987 1.00 0.00 H new ATOM 566 N ALA A 97 3.368 5.931 -4.913 1.00 0.00 N ATOM 567 CA ALA A 97 3.707 6.466 -6.240 1.00 0.00 C ATOM 568 C ALA A 97 5.238 6.577 -6.399 1.00 0.00 C ATOM 569 O ALA A 97 5.779 6.347 -7.473 1.00 0.00 O ATOM 570 CB ALA A 97 3.044 7.821 -6.448 1.00 0.00 C ATOM 0 H ALA A 97 2.844 6.572 -4.318 1.00 0.00 H new ATOM 0 HA ALA A 97 3.333 5.780 -7.000 1.00 0.00 H new ATOM 0 HB1 ALA A 97 3.303 8.205 -7.434 1.00 0.00 H new ATOM 0 HB2 ALA A 97 1.962 7.712 -6.374 1.00 0.00 H new ATOM 0 HB3 ALA A 97 3.391 8.517 -5.684 1.00 0.00 H new ATOM 576 N ASP A 98 5.895 6.883 -5.289 1.00 0.00 N ATOM 577 CA ASP A 98 7.368 7.015 -5.155 1.00 0.00 C ATOM 578 C ASP A 98 8.136 5.796 -5.694 1.00 0.00 C ATOM 579 O ASP A 98 9.227 5.927 -6.272 1.00 0.00 O ATOM 580 CB ASP A 98 7.701 7.260 -3.662 1.00 0.00 C ATOM 581 CG ASP A 98 9.098 6.868 -3.243 1.00 0.00 C ATOM 582 OD1 ASP A 98 10.056 7.578 -3.541 1.00 0.00 O ATOM 583 OD2 ASP A 98 9.276 5.761 -2.638 1.00 0.00 O ATOM 0 H ASP A 98 5.409 7.057 -4.409 1.00 0.00 H new ATOM 0 HA ASP A 98 7.692 7.858 -5.765 1.00 0.00 H new ATOM 0 HB2 ASP A 98 7.556 8.318 -3.443 1.00 0.00 H new ATOM 0 HB3 ASP A 98 6.987 6.707 -3.051 1.00 0.00 H new ATOM 588 N LYS A 99 7.614 4.616 -5.465 1.00 0.00 N ATOM 589 CA LYS A 99 8.266 3.415 -5.973 1.00 0.00 C ATOM 590 C LYS A 99 7.545 2.803 -7.132 1.00 0.00 C ATOM 591 O LYS A 99 7.943 1.758 -7.631 1.00 0.00 O ATOM 592 CB LYS A 99 8.521 2.414 -4.870 1.00 0.00 C ATOM 593 CG LYS A 99 9.511 2.932 -3.871 1.00 0.00 C ATOM 594 CD LYS A 99 10.927 2.964 -4.498 1.00 0.00 C ATOM 595 CE LYS A 99 11.878 3.965 -3.842 1.00 0.00 C ATOM 596 NZ LYS A 99 11.460 5.363 -4.088 1.00 0.00 N ATOM 0 H LYS A 99 6.755 4.453 -4.940 1.00 0.00 H new ATOM 0 HA LYS A 99 9.235 3.731 -6.360 1.00 0.00 H new ATOM 0 HB2 LYS A 99 7.583 2.181 -4.366 1.00 0.00 H new ATOM 0 HB3 LYS A 99 8.891 1.484 -5.301 1.00 0.00 H new ATOM 0 HG2 LYS A 99 9.224 3.933 -3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 99 9.511 2.298 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 99 11.364 1.968 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 99 10.838 3.204 -5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 99 11.916 3.781 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 99 12.887 3.814 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 12.299 5.949 -4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 10.826 5.396 -4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 10.961 5.728 -3.252 1.00 0.00 H new ATOM 610 N GLY A 100 6.491 3.445 -7.551 1.00 0.00 N ATOM 611 CA GLY A 100 5.745 2.956 -8.670 1.00 0.00 C ATOM 612 C GLY A 100 4.865 1.786 -8.315 1.00 0.00 C ATOM 613 O GLY A 100 4.524 0.980 -9.188 1.00 0.00 O ATOM 0 H GLY A 100 6.132 4.304 -7.135 1.00 0.00 H new ATOM 0 HA2 GLY A 100 5.128 3.761 -9.070 1.00 0.00 H new ATOM 0 HA3 GLY A 100 6.435 2.660 -9.460 1.00 0.00 H new ATOM 617 N TYR A 101 4.516 1.661 -7.023 1.00 0.00 N ATOM 618 CA TYR A 101 3.584 0.617 -6.600 1.00 0.00 C ATOM 619 C TYR A 101 2.283 0.781 -7.381 1.00 0.00 C ATOM 620 O TYR A 101 1.593 1.790 -7.252 1.00 0.00 O ATOM 621 CB TYR A 101 3.265 0.710 -5.105 1.00 0.00 C ATOM 622 CG TYR A 101 4.415 0.425 -4.168 1.00 0.00 C ATOM 623 CD1 TYR A 101 5.229 1.436 -3.720 1.00 0.00 C ATOM 624 CD2 TYR A 101 4.648 -0.853 -3.693 1.00 0.00 C ATOM 625 CE1 TYR A 101 6.242 1.200 -2.829 1.00 0.00 C ATOM 626 CE2 TYR A 101 5.671 -1.105 -2.807 1.00 0.00 C ATOM 627 CZ TYR A 101 6.467 -0.063 -2.376 1.00 0.00 C ATOM 628 OH TYR A 101 7.492 -0.286 -1.467 1.00 0.00 O ATOM 0 H TYR A 101 4.860 2.259 -6.272 1.00 0.00 H new ATOM 0 HA TYR A 101 4.048 -0.350 -6.792 1.00 0.00 H new ATOM 0 HB2 TYR A 101 2.889 1.711 -4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 101 2.457 0.013 -4.881 1.00 0.00 H new ATOM 0 HD1 TYR A 101 5.067 2.442 -4.079 1.00 0.00 H new ATOM 0 HD2 TYR A 101 4.018 -1.666 -4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 101 6.862 2.016 -2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 101 5.849 -2.109 -2.452 1.00 0.00 H new ATOM 0 HH TYR A 101 7.525 -1.238 -1.239 1.00 0.00 H new ATOM 638 N THR A 102 1.975 -0.167 -8.206 1.00 0.00 N ATOM 639 CA THR A 102 0.800 -0.081 -9.008 1.00 0.00 C ATOM 640 C THR A 102 -0.361 -0.824 -8.325 1.00 0.00 C ATOM 641 O THR A 102 -0.151 -1.865 -7.698 1.00 0.00 O ATOM 642 CB THR A 102 1.087 -0.652 -10.411 1.00 0.00 C ATOM 643 OG1 THR A 102 2.277 -0.034 -10.926 1.00 0.00 O ATOM 644 CG2 THR A 102 -0.063 -0.350 -11.367 1.00 0.00 C ATOM 0 H THR A 102 2.526 -1.015 -8.342 1.00 0.00 H new ATOM 0 HA THR A 102 0.508 0.963 -9.118 1.00 0.00 H new ATOM 0 HB THR A 102 1.208 -1.732 -10.330 1.00 0.00 H new ATOM 0 HG1 THR A 102 2.471 -0.391 -11.818 1.00 0.00 H new ATOM 0 HG21 THR A 102 0.163 -0.763 -12.350 1.00 0.00 H new ATOM 0 HG22 THR A 102 -0.980 -0.800 -10.987 1.00 0.00 H new ATOM 0 HG23 THR A 102 -0.195 0.729 -11.448 1.00 0.00 H new ATOM 652 N LEU A 103 -1.569 -0.259 -8.437 1.00 0.00 N ATOM 653 CA LEU A 103 -2.816 -0.797 -7.843 1.00 0.00 C ATOM 654 C LEU A 103 -2.998 -2.318 -8.055 1.00 0.00 C ATOM 655 O LEU A 103 -3.450 -3.025 -7.155 1.00 0.00 O ATOM 656 CB LEU A 103 -4.025 -0.046 -8.414 1.00 0.00 C ATOM 657 CG LEU A 103 -5.402 -0.445 -7.867 1.00 0.00 C ATOM 658 CD1 LEU A 103 -5.511 -0.145 -6.375 1.00 0.00 C ATOM 659 CD2 LEU A 103 -6.503 0.257 -8.644 1.00 0.00 C ATOM 0 H LEU A 103 -1.719 0.607 -8.955 1.00 0.00 H new ATOM 0 HA LEU A 103 -2.739 -0.642 -6.767 1.00 0.00 H new ATOM 0 HB2 LEU A 103 -3.882 1.019 -8.232 1.00 0.00 H new ATOM 0 HB3 LEU A 103 -4.034 -0.186 -9.495 1.00 0.00 H new ATOM 0 HG LEU A 103 -5.521 -1.521 -7.996 1.00 0.00 H new ATOM 0 HD11 LEU A 103 -6.497 -0.438 -6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 103 -4.747 -0.704 -5.835 1.00 0.00 H new ATOM 0 HD13 LEU A 103 -5.366 0.922 -6.207 1.00 0.00 H new ATOM 0 HD21 LEU A 103 -7.474 -0.036 -8.244 1.00 0.00 H new ATOM 0 HD22 LEU A 103 -6.383 1.336 -8.551 1.00 0.00 H new ATOM 0 HD23 LEU A 103 -6.443 -0.025 -9.695 1.00 0.00 H new ATOM 671 N THR A 104 -2.621 -2.813 -9.220 1.00 0.00 N ATOM 672 CA THR A 104 -2.748 -4.233 -9.517 1.00 0.00 C ATOM 673 C THR A 104 -1.842 -5.094 -8.600 1.00 0.00 C ATOM 674 O THR A 104 -2.191 -6.215 -8.259 1.00 0.00 O ATOM 675 CB THR A 104 -2.522 -4.537 -11.036 1.00 0.00 C ATOM 676 OG1 THR A 104 -2.502 -5.943 -11.293 1.00 0.00 O ATOM 677 CG2 THR A 104 -1.248 -3.893 -11.561 1.00 0.00 C ATOM 0 H THR A 104 -2.225 -2.256 -9.977 1.00 0.00 H new ATOM 0 HA THR A 104 -3.777 -4.517 -9.297 1.00 0.00 H new ATOM 0 HB THR A 104 -3.367 -4.100 -11.568 1.00 0.00 H new ATOM 0 HG1 THR A 104 -2.361 -6.099 -12.250 1.00 0.00 H new ATOM 0 HG21 THR A 104 -1.130 -4.129 -12.619 1.00 0.00 H new ATOM 0 HG22 THR A 104 -1.308 -2.812 -11.435 1.00 0.00 H new ATOM 0 HG23 THR A 104 -0.391 -4.276 -11.006 1.00 0.00 H new ATOM 685 N GLN A 105 -0.713 -4.540 -8.181 1.00 0.00 N ATOM 686 CA GLN A 105 0.182 -5.222 -7.250 1.00 0.00 C ATOM 687 C GLN A 105 -0.278 -4.965 -5.833 1.00 0.00 C ATOM 688 O GLN A 105 -0.088 -5.780 -4.957 1.00 0.00 O ATOM 689 CB GLN A 105 1.643 -4.766 -7.418 1.00 0.00 C ATOM 690 CG GLN A 105 2.415 -5.371 -8.598 1.00 0.00 C ATOM 691 CD GLN A 105 1.751 -5.166 -9.939 1.00 0.00 C ATOM 692 OE1 GLN A 105 1.957 -4.161 -10.593 1.00 0.00 O ATOM 693 NE2 GLN A 105 0.976 -6.134 -10.368 1.00 0.00 N ATOM 0 H GLN A 105 -0.392 -3.616 -8.471 1.00 0.00 H new ATOM 0 HA GLN A 105 0.146 -6.289 -7.468 1.00 0.00 H new ATOM 0 HB2 GLN A 105 1.652 -3.681 -7.524 1.00 0.00 H new ATOM 0 HB3 GLN A 105 2.182 -5.001 -6.500 1.00 0.00 H new ATOM 0 HG2 GLN A 105 3.413 -4.934 -8.628 1.00 0.00 H new ATOM 0 HG3 GLN A 105 2.541 -6.440 -8.426 1.00 0.00 H new ATOM 0 HE21 GLN A 105 0.827 -6.962 -9.791 1.00 0.00 H new ATOM 0 HE22 GLN A 105 0.522 -6.059 -11.278 1.00 0.00 H new ATOM 702 N LEU A 106 -0.914 -3.822 -5.632 1.00 0.00 N ATOM 703 CA LEU A 106 -1.430 -3.424 -4.327 1.00 0.00 C ATOM 704 C LEU A 106 -2.478 -4.467 -3.872 1.00 0.00 C ATOM 705 O LEU A 106 -2.510 -4.872 -2.705 1.00 0.00 O ATOM 706 CB LEU A 106 -2.023 -1.990 -4.442 1.00 0.00 C ATOM 707 CG LEU A 106 -2.274 -1.164 -3.152 1.00 0.00 C ATOM 708 CD1 LEU A 106 -3.319 -1.776 -2.261 1.00 0.00 C ATOM 709 CD2 LEU A 106 -0.983 -0.923 -2.389 1.00 0.00 C ATOM 0 H LEU A 106 -1.089 -3.140 -6.370 1.00 0.00 H new ATOM 0 HA LEU A 106 -0.643 -3.396 -3.574 1.00 0.00 H new ATOM 0 HB2 LEU A 106 -1.354 -1.409 -5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 106 -2.974 -2.070 -4.969 1.00 0.00 H new ATOM 0 HG LEU A 106 -2.665 -0.200 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 106 -3.451 -1.155 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 106 -4.263 -1.844 -2.801 1.00 0.00 H new ATOM 0 HD13 LEU A 106 -3.001 -2.774 -1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 106 -1.194 -0.342 -1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 106 -0.543 -1.880 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 106 -0.284 -0.374 -3.020 1.00 0.00 H new ATOM 721 N SER A 107 -3.286 -4.927 -4.819 1.00 0.00 N ATOM 722 CA SER A 107 -4.270 -5.960 -4.588 1.00 0.00 C ATOM 723 C SER A 107 -3.611 -7.314 -4.198 1.00 0.00 C ATOM 724 O SER A 107 -4.284 -8.196 -3.665 1.00 0.00 O ATOM 725 CB SER A 107 -5.161 -6.123 -5.829 1.00 0.00 C ATOM 726 OG SER A 107 -6.209 -7.049 -5.595 1.00 0.00 O ATOM 0 H SER A 107 -3.271 -4.584 -5.780 1.00 0.00 H new ATOM 0 HA SER A 107 -4.887 -5.652 -3.744 1.00 0.00 H new ATOM 0 HB2 SER A 107 -5.582 -5.157 -6.106 1.00 0.00 H new ATOM 0 HB3 SER A 107 -4.557 -6.460 -6.671 1.00 0.00 H new ATOM 0 HG SER A 107 -5.965 -7.638 -4.850 1.00 0.00 H new ATOM 732 N ASP A 108 -2.322 -7.484 -4.494 1.00 0.00 N ATOM 733 CA ASP A 108 -1.591 -8.699 -4.099 1.00 0.00 C ATOM 734 C ASP A 108 -1.149 -8.570 -2.657 1.00 0.00 C ATOM 735 O ASP A 108 -1.171 -9.538 -1.884 1.00 0.00 O ATOM 736 CB ASP A 108 -0.359 -8.950 -5.000 1.00 0.00 C ATOM 737 CG ASP A 108 0.503 -10.130 -4.531 1.00 0.00 C ATOM 738 OD1 ASP A 108 0.169 -11.294 -4.857 1.00 0.00 O ATOM 739 OD2 ASP A 108 1.519 -9.905 -3.836 1.00 0.00 O ATOM 0 H ASP A 108 -1.760 -6.802 -5.004 1.00 0.00 H new ATOM 0 HA ASP A 108 -2.263 -9.549 -4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -0.695 -9.137 -6.020 1.00 0.00 H new ATOM 0 HB3 ASP A 108 0.254 -8.049 -5.026 1.00 0.00 H new ATOM 744 N PHE A 109 -0.800 -7.357 -2.287 1.00 0.00 N ATOM 745 CA PHE A 109 -0.334 -7.065 -0.950 1.00 0.00 C ATOM 746 C PHE A 109 -1.512 -7.149 0.022 1.00 0.00 C ATOM 747 O PHE A 109 -1.443 -7.810 1.054 1.00 0.00 O ATOM 748 CB PHE A 109 0.285 -5.654 -0.879 1.00 0.00 C ATOM 749 CG PHE A 109 1.285 -5.313 -1.970 1.00 0.00 C ATOM 750 CD1 PHE A 109 2.119 -6.266 -2.518 1.00 0.00 C ATOM 751 CD2 PHE A 109 1.386 -4.019 -2.428 1.00 0.00 C ATOM 752 CE1 PHE A 109 3.026 -5.935 -3.501 1.00 0.00 C ATOM 753 CE2 PHE A 109 2.288 -3.677 -3.409 1.00 0.00 C ATOM 754 CZ PHE A 109 3.110 -4.637 -3.949 1.00 0.00 C ATOM 0 H PHE A 109 -0.831 -6.546 -2.905 1.00 0.00 H new ATOM 0 HA PHE A 109 0.431 -7.793 -0.681 1.00 0.00 H new ATOM 0 HB2 PHE A 109 -0.522 -4.922 -0.911 1.00 0.00 H new ATOM 0 HB3 PHE A 109 0.778 -5.543 0.087 1.00 0.00 H new ATOM 0 HD1 PHE A 109 2.060 -7.287 -2.171 1.00 0.00 H new ATOM 0 HD2 PHE A 109 0.745 -3.257 -2.009 1.00 0.00 H new ATOM 0 HE1 PHE A 109 3.670 -6.694 -3.919 1.00 0.00 H new ATOM 0 HE2 PHE A 109 2.350 -2.656 -3.754 1.00 0.00 H new ATOM 0 HZ PHE A 109 3.818 -4.374 -4.721 1.00 0.00 H new ATOM 764 N LEU A 110 -2.599 -6.506 -0.353 1.00 0.00 N ATOM 765 CA LEU A 110 -3.834 -6.452 0.436 1.00 0.00 C ATOM 766 C LEU A 110 -4.828 -7.496 -0.064 1.00 0.00 C ATOM 767 O LEU A 110 -6.055 -7.299 -0.047 1.00 0.00 O ATOM 768 CB LEU A 110 -4.452 -5.042 0.409 1.00 0.00 C ATOM 769 CG LEU A 110 -3.767 -3.956 1.276 1.00 0.00 C ATOM 770 CD1 LEU A 110 -2.372 -3.605 0.797 1.00 0.00 C ATOM 771 CD2 LEU A 110 -4.635 -2.726 1.354 1.00 0.00 C ATOM 0 H LEU A 110 -2.660 -5.992 -1.232 1.00 0.00 H new ATOM 0 HA LEU A 110 -3.587 -6.681 1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -4.459 -4.695 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -5.492 -5.122 0.726 1.00 0.00 H new ATOM 0 HG LEU A 110 -3.648 -4.376 2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -1.947 -2.839 1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -1.743 -4.495 0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -2.422 -3.228 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -4.142 -1.971 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -4.797 -2.331 0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -5.595 -2.986 1.801 1.00 0.00 H new ATOM 783 N LYS A 111 -4.273 -8.604 -0.495 1.00 0.00 N ATOM 784 CA LYS A 111 -5.007 -9.736 -1.059 1.00 0.00 C ATOM 785 C LYS A 111 -5.995 -10.312 -0.055 1.00 0.00 C ATOM 786 O LYS A 111 -7.158 -10.581 -0.401 1.00 0.00 O ATOM 787 CB LYS A 111 -4.011 -10.803 -1.498 1.00 0.00 C ATOM 788 CG LYS A 111 -4.604 -11.992 -2.251 1.00 0.00 C ATOM 789 CD LYS A 111 -3.507 -12.960 -2.701 1.00 0.00 C ATOM 790 CE LYS A 111 -2.516 -12.275 -3.637 1.00 0.00 C ATOM 791 NZ LYS A 111 -1.404 -13.158 -4.051 1.00 0.00 N ATOM 0 H LYS A 111 -3.265 -8.757 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 111 -5.581 -9.391 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -3.259 -10.333 -2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 111 -3.494 -11.177 -0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 111 -5.315 -12.515 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 111 -5.159 -11.637 -3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 111 -2.980 -13.347 -1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 111 -3.957 -13.814 -3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 111 -3.045 -11.926 -4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 111 -2.108 -11.394 -3.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 -0.584 -12.579 -4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 -1.141 -13.779 -3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 -1.704 -13.737 -4.861 1.00 0.00 H new ATOM 905 N TYR A 118 -8.894 -3.794 4.904 1.00 0.00 N ATOM 906 CA TYR A 118 -8.214 -3.552 3.629 1.00 0.00 C ATOM 907 C TYR A 118 -9.024 -2.664 2.724 1.00 0.00 C ATOM 908 O TYR A 118 -8.464 -1.901 1.927 1.00 0.00 O ATOM 909 CB TYR A 118 -7.905 -4.868 2.911 1.00 0.00 C ATOM 910 CG TYR A 118 -7.075 -5.828 3.729 1.00 0.00 C ATOM 911 CD1 TYR A 118 -5.696 -5.742 3.745 1.00 0.00 C ATOM 912 CD2 TYR A 118 -7.680 -6.806 4.501 1.00 0.00 C ATOM 913 CE1 TYR A 118 -4.937 -6.608 4.505 1.00 0.00 C ATOM 914 CE2 TYR A 118 -6.935 -7.670 5.269 1.00 0.00 C ATOM 915 CZ TYR A 118 -5.566 -7.570 5.268 1.00 0.00 C ATOM 916 OH TYR A 118 -4.821 -8.415 6.071 1.00 0.00 O ATOM 0 HA TYR A 118 -7.278 -3.044 3.863 1.00 0.00 H new ATOM 0 HB2 TYR A 118 -8.843 -5.353 2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 118 -7.380 -4.649 1.981 1.00 0.00 H new ATOM 0 HD1 TYR A 118 -5.204 -4.984 3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 118 -8.757 -6.892 4.500 1.00 0.00 H new ATOM 0 HE1 TYR A 118 -3.860 -6.533 4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 118 -7.424 -8.423 5.869 1.00 0.00 H new ATOM 0 HH TYR A 118 -5.420 -9.032 6.542 1.00 0.00 H new ATOM 926 N ASP A 119 -10.330 -2.775 2.850 1.00 0.00 N ATOM 927 CA ASP A 119 -11.293 -2.012 2.059 1.00 0.00 C ATOM 928 C ASP A 119 -11.029 -0.519 2.135 1.00 0.00 C ATOM 929 O ASP A 119 -10.696 0.084 1.115 1.00 0.00 O ATOM 930 CB ASP A 119 -12.724 -2.357 2.485 1.00 0.00 C ATOM 931 CG ASP A 119 -12.845 -2.475 3.980 1.00 0.00 C ATOM 932 OD1 ASP A 119 -12.989 -1.449 4.662 1.00 0.00 O ATOM 933 OD2 ASP A 119 -12.704 -3.610 4.488 1.00 0.00 O ATOM 0 H ASP A 119 -10.768 -3.410 3.517 1.00 0.00 H new ATOM 0 HA ASP A 119 -11.172 -2.296 1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 119 -13.407 -1.588 2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 119 -13.026 -3.295 2.020 1.00 0.00 H new ATOM 938 N ARG A 120 -11.136 0.062 3.343 1.00 0.00 N ATOM 939 CA ARG A 120 -10.851 1.489 3.573 1.00 0.00 C ATOM 940 C ARG A 120 -9.540 1.898 2.939 1.00 0.00 C ATOM 941 O ARG A 120 -9.453 2.916 2.242 1.00 0.00 O ATOM 942 CB ARG A 120 -10.731 1.814 5.060 1.00 0.00 C ATOM 943 CG ARG A 120 -11.943 1.521 5.903 1.00 0.00 C ATOM 944 CD ARG A 120 -11.771 2.159 7.270 1.00 0.00 C ATOM 945 NE ARG A 120 -11.815 3.649 7.186 1.00 0.00 N ATOM 946 CZ ARG A 120 -11.148 4.527 7.988 1.00 0.00 C ATOM 947 NH1 ARG A 120 -10.247 4.109 8.870 1.00 0.00 N ATOM 948 NH2 ARG A 120 -11.365 5.843 7.855 1.00 0.00 N ATOM 0 H ARG A 120 -11.421 -0.441 4.183 1.00 0.00 H new ATOM 0 HA ARG A 120 -11.688 2.029 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 120 -9.888 1.255 5.466 1.00 0.00 H new ATOM 0 HB3 ARG A 120 -10.491 2.872 5.161 1.00 0.00 H new ATOM 0 HG2 ARG A 120 -12.839 1.909 5.419 1.00 0.00 H new ATOM 0 HG3 ARG A 120 -12.077 0.444 6.006 1.00 0.00 H new ATOM 0 HD2 ARG A 120 -12.557 1.808 7.939 1.00 0.00 H new ATOM 0 HD3 ARG A 120 -10.821 1.845 7.702 1.00 0.00 H new ATOM 0 HE ARG A 120 -12.403 4.050 6.455 1.00 0.00 H new ATOM 0 HH11 ARG A 120 -10.042 3.114 8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 120 -9.760 4.783 9.460 1.00 0.00 H new ATOM 0 HH21 ARG A 120 -12.026 6.183 7.157 1.00 0.00 H new ATOM 0 HH22 ARG A 120 -10.869 6.505 8.452 1.00 0.00 H new ATOM 962 N VAL A 121 -8.539 1.074 3.167 1.00 0.00 N ATOM 963 CA VAL A 121 -7.211 1.352 2.739 1.00 0.00 C ATOM 964 C VAL A 121 -7.007 1.378 1.215 1.00 0.00 C ATOM 965 O VAL A 121 -6.557 2.393 0.679 1.00 0.00 O ATOM 966 CB VAL A 121 -6.121 0.567 3.555 1.00 0.00 C ATOM 967 CG1 VAL A 121 -4.794 0.498 2.833 1.00 0.00 C ATOM 968 CG2 VAL A 121 -5.912 1.352 4.795 1.00 0.00 C ATOM 0 H VAL A 121 -8.640 0.187 3.661 1.00 0.00 H new ATOM 0 HA VAL A 121 -7.046 2.397 3.002 1.00 0.00 H new ATOM 0 HB VAL A 121 -6.459 -0.456 3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 121 -4.078 -0.055 3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 121 -4.926 -0.008 1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 121 -4.421 1.507 2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 121 -5.161 0.861 5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 121 -5.571 2.355 4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 121 -6.850 1.418 5.346 1.00 0.00 H new ATOM 978 N TYR A 122 -7.367 0.333 0.493 1.00 0.00 N ATOM 979 CA TYR A 122 -7.105 0.399 -0.934 1.00 0.00 C ATOM 980 C TYR A 122 -8.181 1.103 -1.751 1.00 0.00 C ATOM 981 O TYR A 122 -7.908 1.570 -2.862 1.00 0.00 O ATOM 982 CB TYR A 122 -6.561 -0.890 -1.581 1.00 0.00 C ATOM 983 CG TYR A 122 -7.494 -2.058 -1.849 1.00 0.00 C ATOM 984 CD1 TYR A 122 -8.737 -2.195 -1.248 1.00 0.00 C ATOM 985 CD2 TYR A 122 -7.085 -3.044 -2.739 1.00 0.00 C ATOM 986 CE1 TYR A 122 -9.544 -3.281 -1.534 1.00 0.00 C ATOM 987 CE2 TYR A 122 -7.871 -4.124 -3.031 1.00 0.00 C ATOM 988 CZ TYR A 122 -9.107 -4.243 -2.429 1.00 0.00 C ATOM 989 OH TYR A 122 -9.912 -5.324 -2.715 1.00 0.00 O ATOM 0 H TYR A 122 -7.812 -0.518 0.838 1.00 0.00 H new ATOM 0 HA TYR A 122 -6.249 1.072 -0.977 1.00 0.00 H new ATOM 0 HB2 TYR A 122 -6.111 -0.610 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 122 -5.756 -1.258 -0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 122 -9.078 -1.445 -0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 122 -6.119 -2.955 -3.213 1.00 0.00 H new ATOM 0 HE1 TYR A 122 -10.510 -3.378 -1.062 1.00 0.00 H new ATOM 0 HE2 TYR A 122 -7.528 -4.876 -3.726 1.00 0.00 H new ATOM 0 HH TYR A 122 -9.461 -5.906 -3.362 1.00 0.00 H new ATOM 999 N ASN A 123 -9.395 1.193 -1.210 1.00 0.00 N ATOM 1000 CA ASN A 123 -10.486 1.888 -1.915 1.00 0.00 C ATOM 1001 C ASN A 123 -10.168 3.377 -1.947 1.00 0.00 C ATOM 1002 O ASN A 123 -10.464 4.061 -2.922 1.00 0.00 O ATOM 1003 CB ASN A 123 -11.849 1.641 -1.228 1.00 0.00 C ATOM 1004 CG ASN A 123 -13.101 2.030 -2.057 1.00 0.00 C ATOM 1005 OD1 ASN A 123 -14.147 1.422 -1.905 1.00 0.00 O ATOM 1006 ND2 ASN A 123 -13.015 3.021 -2.917 1.00 0.00 N ATOM 0 H ASN A 123 -9.652 0.803 -0.303 1.00 0.00 H new ATOM 0 HA ASN A 123 -10.562 1.498 -2.930 1.00 0.00 H new ATOM 0 HB2 ASN A 123 -11.920 0.584 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 123 -11.869 2.198 -0.291 1.00 0.00 H new ATOM 0 HD21 ASN A 123 -13.830 3.290 -3.468 1.00 0.00 H new ATOM 0 HD22 ASN A 123 -12.133 3.520 -3.033 1.00 0.00 H new ATOM 1013 N GLY A 124 -9.552 3.869 -0.889 1.00 0.00 N ATOM 1014 CA GLY A 124 -9.143 5.250 -0.862 1.00 0.00 C ATOM 1015 C GLY A 124 -7.961 5.473 -1.782 1.00 0.00 C ATOM 1016 O GLY A 124 -7.923 6.441 -2.546 1.00 0.00 O ATOM 0 H GLY A 124 -9.328 3.336 -0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 124 -9.973 5.887 -1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 124 -8.878 5.537 0.156 1.00 0.00 H new ATOM 1020 N TYR A 125 -7.030 4.538 -1.735 1.00 0.00 N ATOM 1021 CA TYR A 125 -5.810 4.580 -2.520 1.00 0.00 C ATOM 1022 C TYR A 125 -6.050 4.586 -4.029 1.00 0.00 C ATOM 1023 O TYR A 125 -5.429 5.373 -4.740 1.00 0.00 O ATOM 1024 CB TYR A 125 -4.890 3.424 -2.119 1.00 0.00 C ATOM 1025 CG TYR A 125 -3.684 3.243 -3.007 1.00 0.00 C ATOM 1026 CD1 TYR A 125 -2.689 4.208 -3.084 1.00 0.00 C ATOM 1027 CD2 TYR A 125 -3.553 2.105 -3.781 1.00 0.00 C ATOM 1028 CE1 TYR A 125 -1.596 4.030 -3.905 1.00 0.00 C ATOM 1029 CE2 TYR A 125 -2.467 1.924 -4.599 1.00 0.00 C ATOM 1030 CZ TYR A 125 -1.494 2.882 -4.657 1.00 0.00 C ATOM 1031 OH TYR A 125 -0.418 2.693 -5.476 1.00 0.00 O ATOM 0 H TYR A 125 -7.102 3.713 -1.139 1.00 0.00 H new ATOM 0 HA TYR A 125 -5.327 5.531 -2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 125 -4.550 3.586 -1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 125 -5.468 2.500 -2.121 1.00 0.00 H new ATOM 0 HD1 TYR A 125 -2.772 5.109 -2.494 1.00 0.00 H new ATOM 0 HD2 TYR A 125 -4.319 1.345 -3.741 1.00 0.00 H new ATOM 0 HE1 TYR A 125 -0.826 4.785 -3.958 1.00 0.00 H new ATOM 0 HE2 TYR A 125 -2.381 1.028 -5.195 1.00 0.00 H new ATOM 0 HH TYR A 125 -0.632 3.015 -6.376 1.00 0.00 H new ATOM 1041 N MET A 126 -6.958 3.734 -4.510 1.00 0.00 N ATOM 1042 CA MET A 126 -7.221 3.582 -5.966 1.00 0.00 C ATOM 1043 C MET A 126 -7.575 4.893 -6.666 1.00 0.00 C ATOM 1044 O MET A 126 -7.343 5.028 -7.862 1.00 0.00 O ATOM 1045 CB MET A 126 -8.272 2.494 -6.257 1.00 0.00 C ATOM 1046 CG MET A 126 -9.648 2.740 -5.662 1.00 0.00 C ATOM 1047 SD MET A 126 -10.822 1.410 -6.028 1.00 0.00 S ATOM 1048 CE MET A 126 -9.991 -0.021 -5.328 1.00 0.00 C ATOM 0 H MET A 126 -7.532 3.131 -3.920 1.00 0.00 H new ATOM 0 HA MET A 126 -6.273 3.255 -6.393 1.00 0.00 H new ATOM 0 HB2 MET A 126 -8.375 2.392 -7.337 1.00 0.00 H new ATOM 0 HB3 MET A 126 -7.898 1.542 -5.881 1.00 0.00 H new ATOM 0 HG2 MET A 126 -9.557 2.850 -4.581 1.00 0.00 H new ATOM 0 HG3 MET A 126 -10.041 3.681 -6.046 1.00 0.00 H new ATOM 0 HE1 MET A 126 -10.730 -0.697 -4.898 1.00 0.00 H new ATOM 0 HE2 MET A 126 -9.437 -0.539 -6.111 1.00 0.00 H new ATOM 0 HE3 MET A 126 -9.300 0.304 -4.550 1.00 0.00 H new ATOM 1058 N THR A 127 -8.057 5.861 -5.900 1.00 0.00 N ATOM 1059 CA THR A 127 -8.416 7.184 -6.394 1.00 0.00 C ATOM 1060 C THR A 127 -7.186 7.900 -7.039 1.00 0.00 C ATOM 1061 O THR A 127 -7.330 8.834 -7.820 1.00 0.00 O ATOM 1062 CB THR A 127 -8.935 8.026 -5.215 1.00 0.00 C ATOM 1063 OG1 THR A 127 -9.788 7.202 -4.400 1.00 0.00 O ATOM 1064 CG2 THR A 127 -9.733 9.230 -5.706 1.00 0.00 C ATOM 0 H THR A 127 -8.213 5.747 -4.898 1.00 0.00 H new ATOM 0 HA THR A 127 -9.185 7.076 -7.159 1.00 0.00 H new ATOM 0 HB THR A 127 -8.081 8.389 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 127 -9.277 6.854 -3.640 1.00 0.00 H new ATOM 0 HG21 THR A 127 -10.087 9.806 -4.851 1.00 0.00 H new ATOM 0 HG22 THR A 127 -9.097 9.859 -6.329 1.00 0.00 H new ATOM 0 HG23 THR A 127 -10.587 8.887 -6.290 1.00 0.00 H new ATOM 1072 N TYR A 128 -5.964 7.438 -6.707 1.00 0.00 N ATOM 1073 CA TYR A 128 -4.746 8.037 -7.255 1.00 0.00 C ATOM 1074 C TYR A 128 -4.647 7.772 -8.767 1.00 0.00 C ATOM 1075 O TYR A 128 -3.884 8.426 -9.468 1.00 0.00 O ATOM 1076 CB TYR A 128 -3.465 7.523 -6.523 1.00 0.00 C ATOM 1077 CG TYR A 128 -2.873 6.203 -7.041 1.00 0.00 C ATOM 1078 CD1 TYR A 128 -3.638 5.047 -7.146 1.00 0.00 C ATOM 1079 CD2 TYR A 128 -1.539 6.137 -7.450 1.00 0.00 C ATOM 1080 CE1 TYR A 128 -3.103 3.874 -7.630 1.00 0.00 C ATOM 1081 CE2 TYR A 128 -0.998 4.965 -7.938 1.00 0.00 C ATOM 1082 CZ TYR A 128 -1.783 3.836 -8.025 1.00 0.00 C ATOM 1083 OH TYR A 128 -1.244 2.659 -8.510 1.00 0.00 O ATOM 0 H TYR A 128 -5.802 6.660 -6.068 1.00 0.00 H new ATOM 0 HA TYR A 128 -4.808 9.113 -7.090 1.00 0.00 H new ATOM 0 HB2 TYR A 128 -2.698 8.294 -6.593 1.00 0.00 H new ATOM 0 HB3 TYR A 128 -3.700 7.402 -5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 128 -4.674 5.069 -6.842 1.00 0.00 H new ATOM 0 HD2 TYR A 128 -0.920 7.019 -7.383 1.00 0.00 H new ATOM 0 HE1 TYR A 128 -3.715 2.987 -7.700 1.00 0.00 H new ATOM 0 HE2 TYR A 128 0.035 4.933 -8.250 1.00 0.00 H new ATOM 0 HH TYR A 128 -0.537 2.865 -9.157 1.00 0.00 H new ATOM 1093 N ARG A 129 -5.453 6.817 -9.265 1.00 0.00 N ATOM 1094 CA ARG A 129 -5.442 6.473 -10.675 1.00 0.00 C ATOM 1095 C ARG A 129 -5.954 7.601 -11.544 1.00 0.00 C ATOM 1096 O ARG A 129 -5.580 7.707 -12.710 1.00 0.00 O ATOM 1097 CB ARG A 129 -6.213 5.172 -10.998 1.00 0.00 C ATOM 1098 CG ARG A 129 -5.536 3.853 -10.592 1.00 0.00 C ATOM 1099 CD ARG A 129 -4.054 3.797 -11.003 1.00 0.00 C ATOM 1100 NE ARG A 129 -3.785 4.432 -12.306 1.00 0.00 N ATOM 1101 CZ ARG A 129 -2.873 5.419 -12.449 1.00 0.00 C ATOM 1102 NH1 ARG A 129 -1.975 5.622 -11.499 1.00 0.00 N ATOM 1103 NH2 ARG A 129 -2.847 6.167 -13.540 1.00 0.00 N ATOM 0 H ARG A 129 -6.113 6.279 -8.704 1.00 0.00 H new ATOM 0 HA ARG A 129 -4.392 6.297 -10.909 1.00 0.00 H new ATOM 0 HB2 ARG A 129 -7.185 5.221 -10.508 1.00 0.00 H new ATOM 0 HB3 ARG A 129 -6.399 5.143 -12.072 1.00 0.00 H new ATOM 0 HG2 ARG A 129 -5.615 3.726 -9.512 1.00 0.00 H new ATOM 0 HG3 ARG A 129 -6.068 3.020 -11.051 1.00 0.00 H new ATOM 0 HD2 ARG A 129 -3.453 4.287 -10.237 1.00 0.00 H new ATOM 0 HD3 ARG A 129 -3.734 2.756 -11.041 1.00 0.00 H new ATOM 0 HE ARG A 129 -4.304 4.116 -13.126 1.00 0.00 H new ATOM 0 HH11 ARG A 129 -1.974 5.035 -10.665 1.00 0.00 H new ATOM 0 HH12 ARG A 129 -1.284 6.365 -11.601 1.00 0.00 H new ATOM 0 HH21 ARG A 129 -3.521 6.002 -14.287 1.00 0.00 H new ATOM 0 HH22 ARG A 129 -2.153 6.908 -13.634 1.00 0.00 H new ATOM 1117 N ASP A 130 -6.784 8.431 -10.973 1.00 0.00 N ATOM 1118 CA ASP A 130 -7.368 9.560 -11.679 1.00 0.00 C ATOM 1119 C ASP A 130 -6.552 10.813 -11.416 1.00 0.00 C ATOM 1120 O ASP A 130 -6.947 11.924 -11.775 1.00 0.00 O ATOM 1121 CB ASP A 130 -8.819 9.783 -11.214 1.00 0.00 C ATOM 1122 CG ASP A 130 -9.712 8.579 -11.452 1.00 0.00 C ATOM 1123 OD1 ASP A 130 -9.660 7.628 -10.628 1.00 0.00 O ATOM 1124 OD2 ASP A 130 -10.453 8.572 -12.459 1.00 0.00 O ATOM 0 H ASP A 130 -7.081 8.351 -10.001 1.00 0.00 H new ATOM 0 HA ASP A 130 -7.365 9.345 -12.748 1.00 0.00 H new ATOM 0 HB2 ASP A 130 -8.821 10.025 -10.151 1.00 0.00 H new ATOM 0 HB3 ASP A 130 -9.234 10.645 -11.737 1.00 0.00 H new ATOM 1129 N TYR A 131 -5.403 10.639 -10.785 1.00 0.00 N ATOM 1130 CA TYR A 131 -4.563 11.764 -10.449 1.00 0.00 C ATOM 1131 C TYR A 131 -3.174 11.647 -11.089 1.00 0.00 C ATOM 1132 O TYR A 131 -2.599 12.656 -11.507 1.00 0.00 O ATOM 1133 CB TYR A 131 -4.463 11.907 -8.919 1.00 0.00 C ATOM 1134 CG TYR A 131 -3.666 13.108 -8.447 1.00 0.00 C ATOM 1135 CD1 TYR A 131 -4.181 14.393 -8.561 1.00 0.00 C ATOM 1136 CD2 TYR A 131 -2.400 12.956 -7.895 1.00 0.00 C ATOM 1137 CE1 TYR A 131 -3.458 15.491 -8.139 1.00 0.00 C ATOM 1138 CE2 TYR A 131 -1.671 14.047 -7.471 1.00 0.00 C ATOM 1139 CZ TYR A 131 -2.205 15.313 -7.594 1.00 0.00 C ATOM 1140 OH TYR A 131 -1.480 16.404 -7.174 1.00 0.00 O ATOM 0 H TYR A 131 -5.036 9.731 -10.498 1.00 0.00 H new ATOM 0 HA TYR A 131 -5.022 12.665 -10.855 1.00 0.00 H new ATOM 0 HB2 TYR A 131 -5.470 11.971 -8.507 1.00 0.00 H new ATOM 0 HB3 TYR A 131 -4.009 11.004 -8.512 1.00 0.00 H new ATOM 0 HD1 TYR A 131 -5.163 14.536 -8.987 1.00 0.00 H new ATOM 0 HD2 TYR A 131 -1.980 11.966 -7.796 1.00 0.00 H new ATOM 0 HE1 TYR A 131 -3.872 16.484 -8.236 1.00 0.00 H new ATOM 0 HE2 TYR A 131 -0.688 13.911 -7.045 1.00 0.00 H new ATOM 0 HH TYR A 131 -0.619 16.106 -6.814 1.00 0.00 H new ATOM 1150 N VAL A 132 -2.644 10.437 -11.166 1.00 0.00 N ATOM 1151 CA VAL A 132 -1.338 10.210 -11.761 1.00 0.00 C ATOM 1152 C VAL A 132 -1.159 8.727 -12.136 1.00 0.00 C ATOM 1153 O VAL A 132 -1.443 8.361 -13.291 1.00 0.00 O ATOM 1154 CB VAL A 132 -0.161 10.753 -10.850 1.00 0.00 C ATOM 1155 CG1 VAL A 132 -0.178 10.166 -9.434 1.00 0.00 C ATOM 1156 CG2 VAL A 132 1.198 10.545 -11.516 1.00 0.00 C ATOM 1157 OXT VAL A 132 -0.811 7.904 -11.268 1.00 0.00 O ATOM 0 H VAL A 132 -3.102 9.593 -10.822 1.00 0.00 H new ATOM 0 HA VAL A 132 -1.289 10.788 -12.684 1.00 0.00 H new ATOM 0 HB VAL A 132 -0.330 11.824 -10.742 1.00 0.00 H new ATOM 0 HG11 VAL A 132 0.652 10.577 -8.860 1.00 0.00 H new ATOM 0 HG12 VAL A 132 -1.118 10.421 -8.946 1.00 0.00 H new ATOM 0 HG13 VAL A 132 -0.080 9.082 -9.488 1.00 0.00 H new ATOM 0 HG21 VAL A 132 1.984 10.928 -10.866 1.00 0.00 H new ATOM 0 HG22 VAL A 132 1.358 9.481 -11.691 1.00 0.00 H new ATOM 0 HG23 VAL A 132 1.222 11.077 -12.467 1.00 0.00 H new