USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 468 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 36 TYR OH : rot 149:sc= 1.73 USER MOD Set 1.2: A 43 ASN : amide:sc= 0.77 K(o=2.5,f=1.2) USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= -0.108 USER MOD Set 2.2: A 25 MET CE :methyl -119:sc= -0.231 (180deg=-1.05) USER MOD Single : A 8 SER OG : rot 36:sc= 0.0791 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0696 (180deg=-0.342) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.135) USER MOD Single : A 19 THR OG1 : rot 113:sc= 1.29 USER MOD Single : A 23 MET CE :methyl -137:sc=-0.00596 (180deg=-0.141) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -121:sc= -0.0451 (180deg=-1.24) USER MOD Single : A 47 LYS NZ :NH3+ -160:sc= 0.177 (180deg=-0.162) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.386 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl -167:sc= 0 (180deg=-0.252) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.216 -4.154 -0.314 1.00 0.00 N ATOM 60 CA GLY A 7 -13.005 -3.108 -1.299 1.00 0.00 C ATOM 61 C GLY A 7 -11.524 -2.888 -1.554 1.00 0.00 C ATOM 62 O GLY A 7 -10.712 -3.698 -1.114 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.502 -3.377 -2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.459 -2.180 -0.952 1.00 0.00 H new ATOM 66 N SER A 8 -11.160 -1.835 -2.276 1.00 0.00 N ATOM 67 CA SER A 8 -9.781 -1.525 -2.624 1.00 0.00 C ATOM 68 C SER A 8 -9.119 -0.562 -1.651 1.00 0.00 C ATOM 69 O SER A 8 -9.731 0.453 -1.296 1.00 0.00 O ATOM 70 CB SER A 8 -9.787 -0.859 -4.012 1.00 0.00 C ATOM 71 OG SER A 8 -10.777 0.154 -4.129 1.00 0.00 O ATOM 0 H SER A 8 -11.830 -1.159 -2.643 1.00 0.00 H new ATOM 0 HA SER A 8 -9.217 -2.457 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.806 -0.427 -4.208 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.958 -1.619 -4.775 1.00 0.00 H new ATOM 0 HG SER A 8 -10.864 0.627 -3.275 1.00 0.00 H new ATOM 77 N VAL A 9 -7.888 -0.859 -1.226 1.00 0.00 N ATOM 78 CA VAL A 9 -7.143 0.035 -0.350 1.00 0.00 C ATOM 79 C VAL A 9 -6.815 1.277 -1.192 1.00 0.00 C ATOM 80 O VAL A 9 -6.356 1.160 -2.334 1.00 0.00 O ATOM 81 CB VAL A 9 -5.847 -0.617 0.171 1.00 0.00 C ATOM 82 CG1 VAL A 9 -5.025 0.370 1.024 1.00 0.00 C ATOM 83 CG2 VAL A 9 -6.150 -1.874 1.003 1.00 0.00 C ATOM 0 H VAL A 9 -7.390 -1.713 -1.477 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.733 0.283 0.532 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.263 -0.901 -0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.118 -0.121 1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.757 1.237 0.420 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.618 0.693 1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.216 -2.311 1.356 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.770 -1.604 1.858 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.679 -2.600 0.386 1.00 0.00 H new ATOM 93 N VAL A 10 -7.055 2.459 -0.635 1.00 0.00 N ATOM 94 CA VAL A 10 -6.787 3.730 -1.280 1.00 0.00 C ATOM 95 C VAL A 10 -6.067 4.649 -0.297 1.00 0.00 C ATOM 96 O VAL A 10 -6.144 4.472 0.927 1.00 0.00 O ATOM 97 CB VAL A 10 -8.080 4.392 -1.819 1.00 0.00 C ATOM 98 CG1 VAL A 10 -8.798 3.534 -2.873 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.075 4.745 -0.705 1.00 0.00 C ATOM 0 H VAL A 10 -7.451 2.557 0.300 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.148 3.551 -2.145 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.738 5.313 -2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.696 4.050 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.133 3.367 -3.721 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.075 2.575 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.961 5.206 -1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.362 3.838 -0.173 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.609 5.442 -0.009 1.00 0.00 H new ATOM 109 N ALA A 11 -5.329 5.602 -0.853 1.00 0.00 N ATOM 110 CA ALA A 11 -4.598 6.620 -0.126 1.00 0.00 C ATOM 111 C ALA A 11 -5.687 7.542 0.411 1.00 0.00 C ATOM 112 O ALA A 11 -6.457 8.103 -0.366 1.00 0.00 O ATOM 113 CB ALA A 11 -3.671 7.351 -1.093 1.00 0.00 C ATOM 0 H ALA A 11 -5.222 5.686 -1.864 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.972 6.230 0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.116 8.120 -0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.972 6.641 -1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.262 7.816 -1.882 1.00 0.00 H new ATOM 119 N LYS A 12 -5.828 7.654 1.729 1.00 0.00 N ATOM 120 CA LYS A 12 -6.871 8.497 2.314 1.00 0.00 C ATOM 121 C LYS A 12 -6.687 9.978 1.973 1.00 0.00 C ATOM 122 O LYS A 12 -7.658 10.729 1.888 1.00 0.00 O ATOM 123 CB LYS A 12 -6.920 8.240 3.823 1.00 0.00 C ATOM 124 CG LYS A 12 -8.204 8.814 4.408 1.00 0.00 C ATOM 125 CD LYS A 12 -8.502 8.237 5.793 1.00 0.00 C ATOM 126 CE LYS A 12 -9.828 8.771 6.338 1.00 0.00 C ATOM 127 NZ LYS A 12 -10.957 8.666 5.382 1.00 0.00 N ATOM 0 H LYS A 12 -5.238 7.176 2.410 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.833 8.229 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.868 7.169 4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.055 8.695 4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.120 9.899 4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.037 8.600 3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.540 7.149 5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.694 8.493 6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.082 8.225 7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.699 9.816 6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.851 8.853 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.833 9.363 4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.980 7.709 4.976 1.00 0.00 H new ATOM 141 N VAL A 13 -5.434 10.393 1.822 1.00 0.00 N ATOM 142 CA VAL A 13 -5.003 11.738 1.490 1.00 0.00 C ATOM 143 C VAL A 13 -3.809 11.605 0.554 1.00 0.00 C ATOM 144 O VAL A 13 -3.295 10.502 0.383 1.00 0.00 O ATOM 145 CB VAL A 13 -4.626 12.522 2.761 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.825 12.689 3.701 1.00 0.00 C ATOM 147 CG2 VAL A 13 -3.458 11.898 3.542 1.00 0.00 C ATOM 0 H VAL A 13 -4.646 9.756 1.936 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.807 12.293 1.007 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.302 13.499 2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.519 13.247 4.586 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.618 13.232 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.192 11.707 4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.247 12.502 4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.725 10.887 3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.573 11.862 2.906 1.00 0.00 H new ATOM 157 N LYS A 14 -3.361 12.705 -0.052 1.00 0.00 N ATOM 158 CA LYS A 14 -2.211 12.685 -0.941 1.00 0.00 C ATOM 159 C LYS A 14 -0.981 12.294 -0.121 1.00 0.00 C ATOM 160 O LYS A 14 -0.723 12.917 0.912 1.00 0.00 O ATOM 161 CB LYS A 14 -2.086 14.064 -1.595 1.00 0.00 C ATOM 162 CG LYS A 14 -0.968 14.119 -2.644 1.00 0.00 C ATOM 163 CD LYS A 14 -1.362 15.025 -3.810 1.00 0.00 C ATOM 164 CE LYS A 14 -0.355 14.915 -4.951 1.00 0.00 C ATOM 165 NZ LYS A 14 -0.767 15.748 -6.096 1.00 0.00 N ATOM 0 H LYS A 14 -3.785 13.626 0.062 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.316 11.953 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.034 14.327 -2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.894 14.811 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.050 14.487 -2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.759 13.115 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.355 14.752 -4.168 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.419 16.059 -3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.630 15.228 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.267 13.875 -5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.189 15.507 -6.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.770 15.573 -6.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.633 16.752 -5.861 1.00 0.00 H new ATOM 179 N ILE A 15 -0.240 11.278 -0.564 1.00 0.00 N ATOM 180 CA ILE A 15 0.953 10.773 0.103 1.00 0.00 C ATOM 181 C ILE A 15 2.156 11.105 -0.786 1.00 0.00 C ATOM 182 O ILE A 15 2.379 10.393 -1.767 1.00 0.00 O ATOM 183 CB ILE A 15 0.833 9.252 0.383 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.513 8.915 1.057 1.00 0.00 C ATOM 185 CG2 ILE A 15 2.030 8.776 1.225 1.00 0.00 C ATOM 186 CD1 ILE A 15 -0.681 7.452 1.460 1.00 0.00 C ATOM 0 H ILE A 15 -0.462 10.772 -1.421 1.00 0.00 H new ATOM 0 HA ILE A 15 1.079 11.247 1.077 1.00 0.00 H new ATOM 0 HB ILE A 15 0.854 8.717 -0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.624 9.537 1.946 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.321 9.185 0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.938 7.707 1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.956 8.969 0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.046 9.315 2.172 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.657 7.312 1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.607 6.820 0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.101 7.178 2.168 1.00 0.00 H new ATOM 198 N PRO A 16 2.939 12.159 -0.494 1.00 0.00 N ATOM 199 CA PRO A 16 4.097 12.482 -1.314 1.00 0.00 C ATOM 200 C PRO A 16 5.124 11.350 -1.198 1.00 0.00 C ATOM 201 O PRO A 16 5.232 10.698 -0.152 1.00 0.00 O ATOM 202 CB PRO A 16 4.624 13.820 -0.787 1.00 0.00 C ATOM 203 CG PRO A 16 4.107 13.888 0.650 1.00 0.00 C ATOM 204 CD PRO A 16 2.805 13.089 0.616 1.00 0.00 C ATOM 0 HA PRO A 16 3.862 12.576 -2.374 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.713 13.860 -0.821 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.256 14.655 -1.383 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.821 13.457 1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.935 14.918 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.648 12.557 1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.947 13.746 0.474 1.00 0.00 H new ATOM 212 N GLU A 17 5.925 11.152 -2.243 1.00 0.00 N ATOM 213 CA GLU A 17 6.955 10.120 -2.305 1.00 0.00 C ATOM 214 C GLU A 17 7.865 10.159 -1.062 1.00 0.00 C ATOM 215 O GLU A 17 8.060 11.202 -0.428 1.00 0.00 O ATOM 216 CB GLU A 17 7.744 10.294 -3.617 1.00 0.00 C ATOM 217 CG GLU A 17 9.005 9.419 -3.734 1.00 0.00 C ATOM 218 CD GLU A 17 9.916 9.753 -4.913 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.719 10.776 -5.605 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.945 9.046 -5.065 1.00 0.00 O ATOM 0 H GLU A 17 5.874 11.719 -3.090 1.00 0.00 H new ATOM 0 HA GLU A 17 6.492 9.133 -2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.083 10.068 -4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.035 11.340 -3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.580 9.512 -2.813 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.699 8.376 -3.815 1.00 0.00 H new ATOM 227 N GLY A 18 8.426 9.006 -0.698 1.00 0.00 N ATOM 228 CA GLY A 18 9.331 8.864 0.430 1.00 0.00 C ATOM 229 C GLY A 18 8.630 8.814 1.785 1.00 0.00 C ATOM 230 O GLY A 18 9.290 8.631 2.809 1.00 0.00 O ATOM 0 H GLY A 18 8.257 8.130 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.916 7.953 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.034 9.697 0.426 1.00 0.00 H new ATOM 234 N THR A 19 7.311 8.976 1.816 1.00 0.00 N ATOM 235 CA THR A 19 6.527 8.954 3.041 1.00 0.00 C ATOM 236 C THR A 19 6.255 7.507 3.447 1.00 0.00 C ATOM 237 O THR A 19 6.107 6.627 2.593 1.00 0.00 O ATOM 238 CB THR A 19 5.218 9.716 2.795 1.00 0.00 C ATOM 239 OG1 THR A 19 5.484 11.062 2.467 1.00 0.00 O ATOM 240 CG2 THR A 19 4.265 9.705 3.985 1.00 0.00 C ATOM 0 H THR A 19 6.751 9.128 0.977 1.00 0.00 H new ATOM 0 HA THR A 19 7.070 9.435 3.854 1.00 0.00 H new ATOM 0 HB THR A 19 4.733 9.192 1.971 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.230 11.228 1.535 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.363 10.264 3.734 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.999 8.676 4.228 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.751 10.167 4.844 1.00 0.00 H new ATOM 248 N ILE A 20 6.211 7.259 4.756 1.00 0.00 N ATOM 249 CA ILE A 20 5.925 5.957 5.328 1.00 0.00 C ATOM 250 C ILE A 20 4.404 5.906 5.469 1.00 0.00 C ATOM 251 O ILE A 20 3.792 6.847 5.972 1.00 0.00 O ATOM 252 CB ILE A 20 6.642 5.813 6.682 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.179 5.888 6.538 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.231 4.523 7.404 1.00 0.00 C ATOM 255 CD1 ILE A 20 8.838 4.670 5.878 1.00 0.00 C ATOM 0 H ILE A 20 6.378 7.979 5.459 1.00 0.00 H new ATOM 0 HA ILE A 20 6.280 5.133 4.710 1.00 0.00 H new ATOM 0 HB ILE A 20 6.326 6.660 7.291 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.430 6.775 5.956 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.614 6.023 7.528 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.757 4.455 8.356 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.156 4.533 7.584 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.487 3.663 6.786 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.916 4.823 5.825 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.627 3.778 6.468 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.440 4.542 4.871 1.00 0.00 H new ATOM 267 N LEU A 21 3.785 4.828 5.001 1.00 0.00 N ATOM 268 CA LEU A 21 2.347 4.620 5.051 1.00 0.00 C ATOM 269 C LEU A 21 1.883 4.399 6.487 1.00 0.00 C ATOM 270 O LEU A 21 2.496 3.634 7.233 1.00 0.00 O ATOM 271 CB LEU A 21 1.997 3.389 4.208 1.00 0.00 C ATOM 272 CG LEU A 21 2.018 3.613 2.684 1.00 0.00 C ATOM 273 CD1 LEU A 21 1.617 2.332 1.946 1.00 0.00 C ATOM 274 CD2 LEU A 21 1.067 4.743 2.283 1.00 0.00 C ATOM 0 H LEU A 21 4.286 4.054 4.564 1.00 0.00 H new ATOM 0 HA LEU A 21 1.845 5.505 4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.697 2.590 4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.004 3.042 4.495 1.00 0.00 H new ATOM 0 HG LEU A 21 3.035 3.889 2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.638 2.510 0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.317 1.534 2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.611 2.039 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.101 4.881 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.051 4.488 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.371 5.666 2.776 1.00 0.00 H new ATOM 286 N THR A 22 0.766 5.020 6.862 1.00 0.00 N ATOM 287 CA THR A 22 0.172 4.918 8.194 1.00 0.00 C ATOM 288 C THR A 22 -1.335 4.715 8.042 1.00 0.00 C ATOM 289 O THR A 22 -1.897 5.059 6.997 1.00 0.00 O ATOM 290 CB THR A 22 0.476 6.182 9.026 1.00 0.00 C ATOM 291 OG1 THR A 22 -0.083 7.329 8.419 1.00 0.00 O ATOM 292 CG2 THR A 22 1.976 6.415 9.225 1.00 0.00 C ATOM 0 H THR A 22 0.236 5.623 6.233 1.00 0.00 H new ATOM 0 HA THR A 22 0.602 4.068 8.724 1.00 0.00 H new ATOM 0 HB THR A 22 0.025 6.013 10.004 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.120 8.119 8.963 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.129 7.317 9.817 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.411 5.562 9.746 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.458 6.532 8.254 1.00 0.00 H new ATOM 300 N MET A 23 -2.006 4.181 9.069 1.00 0.00 N ATOM 301 CA MET A 23 -3.455 3.962 9.035 1.00 0.00 C ATOM 302 C MET A 23 -4.199 5.300 8.933 1.00 0.00 C ATOM 303 O MET A 23 -5.380 5.327 8.586 1.00 0.00 O ATOM 304 CB MET A 23 -3.939 3.220 10.296 1.00 0.00 C ATOM 305 CG MET A 23 -3.786 1.700 10.211 1.00 0.00 C ATOM 306 SD MET A 23 -4.743 0.932 8.872 1.00 0.00 S ATOM 307 CE MET A 23 -4.437 -0.814 9.231 1.00 0.00 C ATOM 0 H MET A 23 -1.563 3.891 9.941 1.00 0.00 H new ATOM 0 HA MET A 23 -3.669 3.351 8.158 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.381 3.585 11.158 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.988 3.462 10.469 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.732 1.459 10.074 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.093 1.261 11.160 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.234 -1.346 8.302 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.578 -0.904 9.896 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.315 -1.246 9.712 1.00 0.00 H new ATOM 317 N ASP A 24 -3.531 6.415 9.253 1.00 0.00 N ATOM 318 CA ASP A 24 -4.105 7.751 9.197 1.00 0.00 C ATOM 319 C ASP A 24 -4.144 8.303 7.772 1.00 0.00 C ATOM 320 O ASP A 24 -4.863 9.265 7.518 1.00 0.00 O ATOM 321 CB ASP A 24 -3.324 8.700 10.113 1.00 0.00 C ATOM 322 CG ASP A 24 -4.116 9.971 10.415 1.00 0.00 C ATOM 323 OD1 ASP A 24 -5.040 9.914 11.261 1.00 0.00 O ATOM 324 OD2 ASP A 24 -3.813 11.054 9.871 1.00 0.00 O ATOM 0 H ASP A 24 -2.559 6.406 9.563 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.136 7.678 9.544 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.084 8.190 11.046 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.377 8.964 9.642 1.00 0.00 H new ATOM 329 N MET A 25 -3.390 7.716 6.834 1.00 0.00 N ATOM 330 CA MET A 25 -3.335 8.138 5.437 1.00 0.00 C ATOM 331 C MET A 25 -3.807 7.000 4.528 1.00 0.00 C ATOM 332 O MET A 25 -3.555 7.027 3.327 1.00 0.00 O ATOM 333 CB MET A 25 -1.903 8.567 5.072 1.00 0.00 C ATOM 334 CG MET A 25 -1.396 9.739 5.917 1.00 0.00 C ATOM 335 SD MET A 25 0.224 10.392 5.417 1.00 0.00 S ATOM 336 CE MET A 25 1.290 8.990 5.839 1.00 0.00 C ATOM 0 H MET A 25 -2.789 6.917 7.034 1.00 0.00 H new ATOM 0 HA MET A 25 -3.997 8.992 5.295 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.232 7.718 5.199 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.870 8.845 4.019 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.128 10.546 5.871 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.338 9.420 6.958 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.020 9.300 6.587 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.682 8.178 6.239 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.811 8.647 4.945 1.00 0.00 H new ATOM 346 N LEU A 26 -4.462 5.973 5.068 1.00 0.00 N ATOM 347 CA LEU A 26 -4.937 4.825 4.305 1.00 0.00 C ATOM 348 C LEU A 26 -6.334 4.454 4.744 1.00 0.00 C ATOM 349 O LEU A 26 -6.730 4.711 5.880 1.00 0.00 O ATOM 350 CB LEU A 26 -4.024 3.612 4.547 1.00 0.00 C ATOM 351 CG LEU A 26 -2.645 3.727 3.879 1.00 0.00 C ATOM 352 CD1 LEU A 26 -1.681 2.734 4.539 1.00 0.00 C ATOM 353 CD2 LEU A 26 -2.751 3.446 2.376 1.00 0.00 C ATOM 0 H LEU A 26 -4.680 5.917 6.063 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.931 5.094 3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.887 3.481 5.620 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.522 2.715 4.178 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.267 4.741 4.008 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.701 2.811 4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.593 2.963 5.601 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.063 1.720 4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.765 3.532 1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.136 2.438 2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.427 4.168 1.918 1.00 0.00 H new ATOM 365 N THR A 27 -7.072 3.823 3.841 1.00 0.00 N ATOM 366 CA THR A 27 -8.428 3.369 4.064 1.00 0.00 C ATOM 367 C THR A 27 -8.769 2.368 2.954 1.00 0.00 C ATOM 368 O THR A 27 -7.921 2.071 2.108 1.00 0.00 O ATOM 369 CB THR A 27 -9.346 4.602 4.127 1.00 0.00 C ATOM 370 OG1 THR A 27 -10.559 4.252 4.751 1.00 0.00 O ATOM 371 CG2 THR A 27 -9.578 5.286 2.778 1.00 0.00 C ATOM 0 H THR A 27 -6.728 3.609 2.905 1.00 0.00 H new ATOM 0 HA THR A 27 -8.561 2.846 5.011 1.00 0.00 H new ATOM 0 HB THR A 27 -8.828 5.353 4.724 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.144 5.037 4.793 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.236 6.145 2.914 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.624 5.621 2.371 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.040 4.581 2.087 1.00 0.00 H new ATOM 379 N VAL A 28 -9.982 1.819 2.949 1.00 0.00 N ATOM 380 CA VAL A 28 -10.415 0.867 1.937 1.00 0.00 C ATOM 381 C VAL A 28 -11.806 1.272 1.468 1.00 0.00 C ATOM 382 O VAL A 28 -12.766 1.262 2.244 1.00 0.00 O ATOM 383 CB VAL A 28 -10.273 -0.597 2.408 1.00 0.00 C ATOM 384 CG1 VAL A 28 -10.674 -0.845 3.864 1.00 0.00 C ATOM 385 CG2 VAL A 28 -11.029 -1.566 1.489 1.00 0.00 C ATOM 0 H VAL A 28 -10.693 2.025 3.651 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.758 0.902 1.068 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.202 -0.792 2.348 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.541 -1.900 4.103 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -10.048 -0.242 4.522 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -11.719 -0.570 4.005 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.905 -2.586 1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -12.088 -1.310 1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.632 -1.492 0.477 1.00 0.00 H new ATOM 395 N LYS A 29 -11.893 1.701 0.214 1.00 0.00 N ATOM 396 CA LYS A 29 -13.130 2.118 -0.421 1.00 0.00 C ATOM 397 C LYS A 29 -13.914 0.858 -0.703 1.00 0.00 C ATOM 398 O LYS A 29 -13.449 0.034 -1.492 1.00 0.00 O ATOM 399 CB LYS A 29 -12.815 2.839 -1.733 1.00 0.00 C ATOM 400 CG LYS A 29 -12.489 4.313 -1.487 1.00 0.00 C ATOM 401 CD LYS A 29 -13.687 5.251 -1.669 1.00 0.00 C ATOM 402 CE LYS A 29 -14.062 5.317 -3.156 1.00 0.00 C ATOM 403 NZ LYS A 29 -14.950 6.445 -3.469 1.00 0.00 N ATOM 0 H LYS A 29 -11.083 1.769 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.695 2.799 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.972 2.354 -2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.667 2.760 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.102 4.426 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.694 4.618 -2.168 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.535 4.894 -1.084 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.442 6.247 -1.300 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.153 5.400 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.549 4.386 -3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.171 6.441 -4.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.831 6.355 -2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.478 7.338 -3.221 1.00 0.00 H new ATOM 417 N VAL A 30 -15.063 0.703 -0.051 1.00 0.00 N ATOM 418 CA VAL A 30 -15.938 -0.450 -0.217 1.00 0.00 C ATOM 419 C VAL A 30 -16.227 -0.670 -1.709 1.00 0.00 C ATOM 420 O VAL A 30 -16.434 0.298 -2.449 1.00 0.00 O ATOM 421 CB VAL A 30 -17.201 -0.273 0.656 1.00 0.00 C ATOM 422 CG1 VAL A 30 -18.054 0.949 0.274 1.00 0.00 C ATOM 423 CG2 VAL A 30 -18.079 -1.533 0.671 1.00 0.00 C ATOM 0 H VAL A 30 -15.416 1.387 0.618 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.454 -1.362 0.133 1.00 0.00 H new ATOM 0 HB VAL A 30 -16.815 -0.097 1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -18.922 1.006 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -17.458 1.856 0.380 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -18.387 0.852 -0.759 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -18.954 -1.359 1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -18.400 -1.765 -0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -17.507 -2.370 1.071 1.00 0.00 H new ATOM 433 N GLY A 31 -16.247 -1.926 -2.153 1.00 0.00 N ATOM 434 CA GLY A 31 -16.500 -2.300 -3.535 1.00 0.00 C ATOM 435 C GLY A 31 -15.551 -3.410 -3.969 1.00 0.00 C ATOM 436 O GLY A 31 -15.387 -4.421 -3.283 1.00 0.00 O ATOM 0 H GLY A 31 -16.083 -2.727 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.532 -2.632 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.374 -1.432 -4.182 1.00 0.00 H new ATOM 440 N GLU A 32 -14.921 -3.233 -5.123 1.00 0.00 N ATOM 441 CA GLU A 32 -13.990 -4.175 -5.723 1.00 0.00 C ATOM 442 C GLU A 32 -12.611 -4.173 -5.036 1.00 0.00 C ATOM 443 O GLU A 32 -12.055 -3.099 -4.826 1.00 0.00 O ATOM 444 CB GLU A 32 -13.871 -3.889 -7.240 1.00 0.00 C ATOM 445 CG GLU A 32 -13.514 -2.450 -7.679 1.00 0.00 C ATOM 446 CD GLU A 32 -14.718 -1.531 -7.937 1.00 0.00 C ATOM 447 OE1 GLU A 32 -15.708 -1.556 -7.168 1.00 0.00 O ATOM 448 OE2 GLU A 32 -14.698 -0.753 -8.918 1.00 0.00 O ATOM 0 H GLU A 32 -15.051 -2.394 -5.688 1.00 0.00 H new ATOM 0 HA GLU A 32 -14.389 -5.179 -5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.116 -4.560 -7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.820 -4.155 -7.706 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.888 -1.997 -6.910 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.915 -2.502 -8.588 1.00 0.00 H new ATOM 455 N PRO A 33 -12.007 -5.340 -4.717 1.00 0.00 N ATOM 456 CA PRO A 33 -10.695 -5.451 -4.080 1.00 0.00 C ATOM 457 C PRO A 33 -9.565 -5.202 -5.092 1.00 0.00 C ATOM 458 O PRO A 33 -8.791 -6.095 -5.445 1.00 0.00 O ATOM 459 CB PRO A 33 -10.663 -6.851 -3.458 1.00 0.00 C ATOM 460 CG PRO A 33 -11.470 -7.664 -4.466 1.00 0.00 C ATOM 461 CD PRO A 33 -12.554 -6.674 -4.895 1.00 0.00 C ATOM 0 HA PRO A 33 -10.537 -4.695 -3.311 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.645 -7.227 -3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.114 -6.867 -2.466 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.859 -7.988 -5.309 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.895 -8.562 -4.017 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.837 -6.839 -5.935 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.455 -6.805 -4.295 1.00 0.00 H new ATOM 469 N LYS A 34 -9.541 -4.003 -5.669 1.00 0.00 N ATOM 470 CA LYS A 34 -8.538 -3.553 -6.628 1.00 0.00 C ATOM 471 C LYS A 34 -7.380 -2.939 -5.842 1.00 0.00 C ATOM 472 O LYS A 34 -7.496 -2.721 -4.636 1.00 0.00 O ATOM 473 CB LYS A 34 -9.160 -2.461 -7.521 1.00 0.00 C ATOM 474 CG LYS A 34 -8.551 -2.331 -8.922 1.00 0.00 C ATOM 475 CD LYS A 34 -9.255 -3.172 -9.991 1.00 0.00 C ATOM 476 CE LYS A 34 -9.093 -4.684 -9.793 1.00 0.00 C ATOM 477 NZ LYS A 34 -10.097 -5.277 -8.887 1.00 0.00 N ATOM 0 H LYS A 34 -10.246 -3.293 -5.473 1.00 0.00 H new ATOM 0 HA LYS A 34 -8.192 -4.384 -7.242 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -10.226 -2.664 -7.624 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.066 -1.502 -7.012 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.579 -1.284 -9.223 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.502 -2.623 -8.879 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.317 -2.927 -9.992 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.864 -2.899 -10.971 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.156 -5.177 -10.763 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.097 -4.885 -9.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.615 -5.731 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.730 -4.531 -8.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.654 -5.987 -9.403 1.00 0.00 H new ATOM 491 N GLY A 35 -6.289 -2.614 -6.526 1.00 0.00 N ATOM 492 CA GLY A 35 -5.139 -1.997 -5.905 1.00 0.00 C ATOM 493 C GLY A 35 -4.306 -2.950 -5.081 1.00 0.00 C ATOM 494 O GLY A 35 -3.229 -3.366 -5.512 1.00 0.00 O ATOM 0 H GLY A 35 -6.184 -2.774 -7.528 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.511 -1.558 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.477 -1.180 -5.267 1.00 0.00 H new ATOM 498 N TYR A 36 -4.807 -3.255 -3.894 1.00 0.00 N ATOM 499 CA TYR A 36 -4.206 -4.123 -2.910 1.00 0.00 C ATOM 500 C TYR A 36 -5.347 -4.784 -2.141 1.00 0.00 C ATOM 501 O TYR A 36 -6.325 -4.087 -1.839 1.00 0.00 O ATOM 502 CB TYR A 36 -3.382 -3.244 -1.961 1.00 0.00 C ATOM 503 CG TYR A 36 -2.106 -3.898 -1.499 1.00 0.00 C ATOM 504 CD1 TYR A 36 -2.109 -4.749 -0.376 1.00 0.00 C ATOM 505 CD2 TYR A 36 -0.899 -3.576 -2.148 1.00 0.00 C ATOM 506 CE1 TYR A 36 -0.896 -5.280 0.093 1.00 0.00 C ATOM 507 CE2 TYR A 36 0.312 -4.092 -1.669 1.00 0.00 C ATOM 508 CZ TYR A 36 0.317 -4.933 -0.537 1.00 0.00 C ATOM 509 OH TYR A 36 1.492 -5.405 -0.056 1.00 0.00 O ATOM 0 H TYR A 36 -5.700 -2.876 -3.579 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.565 -4.881 -3.361 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.141 -2.307 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.989 -2.993 -1.091 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.037 -4.991 0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.907 -2.932 -3.015 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.892 -5.954 0.937 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.239 -3.846 -2.165 1.00 0.00 H new ATOM 0 HH TYR A 36 2.127 -5.514 -0.794 1.00 0.00 H new ATOM 519 N PRO A 37 -5.262 -6.078 -1.799 1.00 0.00 N ATOM 520 CA PRO A 37 -6.329 -6.724 -1.057 1.00 0.00 C ATOM 521 C PRO A 37 -6.425 -6.092 0.337 1.00 0.00 C ATOM 522 O PRO A 37 -5.396 -5.886 0.990 1.00 0.00 O ATOM 523 CB PRO A 37 -5.958 -8.204 -0.995 1.00 0.00 C ATOM 524 CG PRO A 37 -4.443 -8.226 -1.199 1.00 0.00 C ATOM 525 CD PRO A 37 -4.185 -7.012 -2.090 1.00 0.00 C ATOM 0 HA PRO A 37 -7.306 -6.604 -1.525 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.236 -8.643 -0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.471 -8.775 -1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.909 -8.149 -0.252 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.116 -9.150 -1.675 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.213 -6.568 -1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.183 -7.292 -3.143 1.00 0.00 H new ATOM 533 N PRO A 38 -7.639 -5.812 0.837 1.00 0.00 N ATOM 534 CA PRO A 38 -7.823 -5.199 2.140 1.00 0.00 C ATOM 535 C PRO A 38 -7.443 -6.116 3.299 1.00 0.00 C ATOM 536 O PRO A 38 -7.284 -5.623 4.412 1.00 0.00 O ATOM 537 CB PRO A 38 -9.282 -4.765 2.185 1.00 0.00 C ATOM 538 CG PRO A 38 -9.966 -5.787 1.281 1.00 0.00 C ATOM 539 CD PRO A 38 -8.921 -6.004 0.186 1.00 0.00 C ATOM 0 HA PRO A 38 -7.152 -4.349 2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.681 -4.791 3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.413 -3.747 1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.196 -6.710 1.812 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.905 -5.409 0.878 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.000 -7.004 -0.240 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.056 -5.297 -0.633 1.00 0.00 H new ATOM 547 N GLU A 39 -7.288 -7.425 3.090 1.00 0.00 N ATOM 548 CA GLU A 39 -6.890 -8.305 4.181 1.00 0.00 C ATOM 549 C GLU A 39 -5.434 -8.020 4.576 1.00 0.00 C ATOM 550 O GLU A 39 -5.081 -8.164 5.745 1.00 0.00 O ATOM 551 CB GLU A 39 -7.165 -9.771 3.834 1.00 0.00 C ATOM 552 CG GLU A 39 -6.355 -10.356 2.673 1.00 0.00 C ATOM 553 CD GLU A 39 -7.141 -11.492 2.016 1.00 0.00 C ATOM 554 OE1 GLU A 39 -7.521 -12.453 2.718 1.00 0.00 O ATOM 555 OE2 GLU A 39 -7.523 -11.346 0.829 1.00 0.00 O ATOM 0 H GLU A 39 -7.430 -7.888 2.192 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.498 -8.099 5.062 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.975 -10.374 4.722 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.224 -9.874 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.139 -9.579 1.940 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.397 -10.727 3.036 1.00 0.00 H new ATOM 562 N ASP A 40 -4.611 -7.531 3.641 1.00 0.00 N ATOM 563 CA ASP A 40 -3.197 -7.202 3.836 1.00 0.00 C ATOM 564 C ASP A 40 -3.001 -5.698 4.088 1.00 0.00 C ATOM 565 O ASP A 40 -1.863 -5.214 4.111 1.00 0.00 O ATOM 566 CB ASP A 40 -2.370 -7.685 2.629 1.00 0.00 C ATOM 567 CG ASP A 40 -2.006 -9.165 2.701 1.00 0.00 C ATOM 568 OD1 ASP A 40 -1.352 -9.533 3.704 1.00 0.00 O ATOM 569 OD2 ASP A 40 -2.296 -9.922 1.751 1.00 0.00 O ATOM 0 H ASP A 40 -4.927 -7.347 2.689 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.841 -7.722 4.725 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.933 -7.500 1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.455 -7.096 2.565 1.00 0.00 H new ATOM 574 N ILE A 41 -4.085 -4.937 4.312 1.00 0.00 N ATOM 575 CA ILE A 41 -4.057 -3.490 4.562 1.00 0.00 C ATOM 576 C ILE A 41 -3.087 -3.129 5.698 1.00 0.00 C ATOM 577 O ILE A 41 -2.367 -2.133 5.610 1.00 0.00 O ATOM 578 CB ILE A 41 -5.499 -2.974 4.819 1.00 0.00 C ATOM 579 CG1 ILE A 41 -5.585 -1.435 4.763 1.00 0.00 C ATOM 580 CG2 ILE A 41 -6.095 -3.496 6.140 1.00 0.00 C ATOM 581 CD1 ILE A 41 -7.004 -0.872 4.911 1.00 0.00 C ATOM 0 H ILE A 41 -5.029 -5.323 4.324 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.675 -2.985 3.675 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.101 -3.379 4.006 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.959 -1.020 5.553 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -5.170 -1.095 3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -7.104 -3.102 6.265 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.131 -4.585 6.118 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.473 -3.171 6.974 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.971 0.216 4.860 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -7.633 -1.254 4.107 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -7.418 -1.178 5.872 1.00 0.00 H new ATOM 593 N PHE A 42 -3.039 -3.954 6.749 1.00 0.00 N ATOM 594 CA PHE A 42 -2.185 -3.765 7.915 1.00 0.00 C ATOM 595 C PHE A 42 -0.699 -3.954 7.595 1.00 0.00 C ATOM 596 O PHE A 42 0.140 -3.479 8.361 1.00 0.00 O ATOM 597 CB PHE A 42 -2.596 -4.750 9.021 1.00 0.00 C ATOM 598 CG PHE A 42 -3.972 -4.521 9.629 1.00 0.00 C ATOM 599 CD1 PHE A 42 -5.126 -5.034 9.005 1.00 0.00 C ATOM 600 CD2 PHE A 42 -4.100 -3.821 10.846 1.00 0.00 C ATOM 601 CE1 PHE A 42 -6.397 -4.799 9.559 1.00 0.00 C ATOM 602 CE2 PHE A 42 -5.368 -3.612 11.417 1.00 0.00 C ATOM 603 CZ PHE A 42 -6.519 -4.092 10.766 1.00 0.00 C ATOM 0 H PHE A 42 -3.612 -4.795 6.809 1.00 0.00 H new ATOM 0 HA PHE A 42 -2.319 -2.736 8.248 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.562 -5.760 8.613 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.854 -4.703 9.818 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -5.034 -5.611 8.097 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.219 -3.443 11.343 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -7.280 -5.163 9.055 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.458 -3.083 12.355 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.495 -3.917 11.194 1.00 0.00 H new ATOM 613 N ASN A 43 -0.352 -4.653 6.511 1.00 0.00 N ATOM 614 CA ASN A 43 1.037 -4.897 6.121 1.00 0.00 C ATOM 615 C ASN A 43 1.621 -3.680 5.415 1.00 0.00 C ATOM 616 O ASN A 43 2.774 -3.326 5.650 1.00 0.00 O ATOM 617 CB ASN A 43 1.138 -6.170 5.273 1.00 0.00 C ATOM 618 CG ASN A 43 1.746 -5.970 3.888 1.00 0.00 C ATOM 619 OD1 ASN A 43 2.947 -6.117 3.719 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.931 -5.656 2.894 1.00 0.00 N ATOM 0 H ASN A 43 -1.033 -5.068 5.875 1.00 0.00 H new ATOM 0 HA ASN A 43 1.635 -5.059 7.018 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.736 -6.904 5.814 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.140 -6.594 5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.301 -5.529 1.952 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.067 -5.541 3.070 1.00 0.00 H new ATOM 627 N LEU A 44 0.812 -3.008 4.591 1.00 0.00 N ATOM 628 CA LEU A 44 1.230 -1.810 3.866 1.00 0.00 C ATOM 629 C LEU A 44 1.616 -0.708 4.852 1.00 0.00 C ATOM 630 O LEU A 44 2.416 0.164 4.523 1.00 0.00 O ATOM 631 CB LEU A 44 0.065 -1.291 3.014 1.00 0.00 C ATOM 632 CG LEU A 44 -0.033 -1.870 1.600 1.00 0.00 C ATOM 633 CD1 LEU A 44 -1.432 -1.554 1.060 1.00 0.00 C ATOM 634 CD2 LEU A 44 1.015 -1.248 0.670 1.00 0.00 C ATOM 0 H LEU A 44 -0.153 -3.282 4.409 1.00 0.00 H new ATOM 0 HA LEU A 44 2.082 -2.067 3.237 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.867 -1.502 3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.149 -0.207 2.938 1.00 0.00 H new ATOM 0 HG LEU A 44 0.146 -2.944 1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.532 -1.955 0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.183 -2.008 1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.578 -0.474 1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.919 -1.680 -0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.859 -0.171 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.013 -1.451 1.059 1.00 0.00 H new ATOM 646 N VAL A 45 0.993 -0.698 6.030 1.00 0.00 N ATOM 647 CA VAL A 45 1.246 0.279 7.075 1.00 0.00 C ATOM 648 C VAL A 45 2.674 0.049 7.572 1.00 0.00 C ATOM 649 O VAL A 45 2.974 -0.959 8.215 1.00 0.00 O ATOM 650 CB VAL A 45 0.137 0.195 8.141 1.00 0.00 C ATOM 651 CG1 VAL A 45 0.473 0.972 9.418 1.00 0.00 C ATOM 652 CG2 VAL A 45 -1.162 0.750 7.542 1.00 0.00 C ATOM 0 H VAL A 45 0.284 -1.386 6.285 1.00 0.00 H new ATOM 0 HA VAL A 45 1.199 1.310 6.725 1.00 0.00 H new ATOM 0 HB VAL A 45 0.032 -0.853 8.423 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.347 0.874 10.130 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.386 0.571 9.858 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.619 2.025 9.176 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.957 0.697 8.286 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.011 1.788 7.245 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.441 0.160 6.669 1.00 0.00 H new ATOM 662 N GLY A 46 3.556 0.974 7.197 1.00 0.00 N ATOM 663 CA GLY A 46 4.969 0.997 7.516 1.00 0.00 C ATOM 664 C GLY A 46 5.857 0.980 6.268 1.00 0.00 C ATOM 665 O GLY A 46 7.067 1.222 6.384 1.00 0.00 O ATOM 0 H GLY A 46 3.278 1.773 6.628 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.190 1.889 8.102 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.210 0.137 8.140 1.00 0.00 H new ATOM 669 N LYS A 47 5.293 0.704 5.084 1.00 0.00 N ATOM 670 CA LYS A 47 6.052 0.679 3.834 1.00 0.00 C ATOM 671 C LYS A 47 6.251 2.103 3.341 1.00 0.00 C ATOM 672 O LYS A 47 5.463 2.988 3.678 1.00 0.00 O ATOM 673 CB LYS A 47 5.320 -0.130 2.751 1.00 0.00 C ATOM 674 CG LYS A 47 5.169 -1.599 3.156 1.00 0.00 C ATOM 675 CD LYS A 47 4.914 -2.525 1.954 1.00 0.00 C ATOM 676 CE LYS A 47 5.390 -3.951 2.243 1.00 0.00 C ATOM 677 NZ LYS A 47 6.864 -4.017 2.331 1.00 0.00 N ATOM 0 H LYS A 47 4.302 0.493 4.970 1.00 0.00 H new ATOM 0 HA LYS A 47 7.013 0.203 4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.335 0.303 2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.870 -0.065 1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.072 -1.923 3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.345 -1.693 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.850 -2.535 1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.431 -2.137 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.952 -4.301 3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.040 -4.620 1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.177 -4.998 2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.283 -3.410 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.171 -3.690 3.269 1.00 0.00 H new ATOM 691 N LYS A 48 7.273 2.335 2.522 1.00 0.00 N ATOM 692 CA LYS A 48 7.558 3.650 1.969 1.00 0.00 C ATOM 693 C LYS A 48 7.059 3.704 0.532 1.00 0.00 C ATOM 694 O LYS A 48 7.224 2.729 -0.204 1.00 0.00 O ATOM 695 CB LYS A 48 9.067 3.917 2.031 1.00 0.00 C ATOM 696 CG LYS A 48 9.348 5.398 1.752 1.00 0.00 C ATOM 697 CD LYS A 48 10.816 5.776 1.946 1.00 0.00 C ATOM 698 CE LYS A 48 11.207 5.724 3.421 1.00 0.00 C ATOM 699 NZ LYS A 48 12.585 6.193 3.623 1.00 0.00 N ATOM 0 H LYS A 48 7.928 1.612 2.224 1.00 0.00 H new ATOM 0 HA LYS A 48 7.048 4.419 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.453 3.644 3.013 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.585 3.296 1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.051 5.632 0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.731 6.009 2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.448 5.096 1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.991 6.778 1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.522 6.340 4.003 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.110 4.703 3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.823 6.146 4.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.239 5.590 3.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.669 7.175 3.292 1.00 0.00 H new ATOM 713 N VAL A 49 6.446 4.822 0.138 1.00 0.00 N ATOM 714 CA VAL A 49 5.964 4.986 -1.229 1.00 0.00 C ATOM 715 C VAL A 49 7.150 5.322 -2.142 1.00 0.00 C ATOM 716 O VAL A 49 8.039 6.105 -1.774 1.00 0.00 O ATOM 717 CB VAL A 49 4.849 6.045 -1.342 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.518 5.479 -0.835 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.127 7.343 -0.575 1.00 0.00 C ATOM 0 H VAL A 49 6.273 5.623 0.746 1.00 0.00 H new ATOM 0 HA VAL A 49 5.513 4.046 -1.547 1.00 0.00 H new ATOM 0 HB VAL A 49 4.807 6.291 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.742 6.240 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.242 4.609 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.622 5.185 0.209 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.292 8.031 -0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.247 7.121 0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.040 7.802 -0.955 1.00 0.00 H new ATOM 729 N LEU A 50 7.161 4.719 -3.331 1.00 0.00 N ATOM 730 CA LEU A 50 8.180 4.894 -4.364 1.00 0.00 C ATOM 731 C LEU A 50 7.893 6.116 -5.238 1.00 0.00 C ATOM 732 O LEU A 50 8.792 6.577 -5.940 1.00 0.00 O ATOM 733 CB LEU A 50 8.215 3.660 -5.287 1.00 0.00 C ATOM 734 CG LEU A 50 8.568 2.323 -4.610 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.605 1.216 -5.668 1.00 0.00 C ATOM 736 CD2 LEU A 50 9.895 2.373 -3.844 1.00 0.00 C ATOM 0 H LEU A 50 6.428 4.067 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 50 9.133 5.028 -3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.239 3.558 -5.762 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.938 3.845 -6.081 1.00 0.00 H new ATOM 0 HG LEU A 50 7.794 2.114 -3.871 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.855 0.267 -5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.629 1.137 -6.146 1.00 0.00 H new ATOM 0 HD13 LEU A 50 9.358 1.455 -6.419 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.089 1.402 -3.389 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.703 2.619 -4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.837 3.133 -3.065 1.00 0.00 H new ATOM 748 N VAL A 51 6.665 6.638 -5.209 1.00 0.00 N ATOM 749 CA VAL A 51 6.193 7.776 -5.984 1.00 0.00 C ATOM 750 C VAL A 51 5.109 8.497 -5.183 1.00 0.00 C ATOM 751 O VAL A 51 4.595 7.954 -4.205 1.00 0.00 O ATOM 752 CB VAL A 51 5.594 7.283 -7.329 1.00 0.00 C ATOM 753 CG1 VAL A 51 6.656 6.753 -8.300 1.00 0.00 C ATOM 754 CG2 VAL A 51 4.515 6.200 -7.175 1.00 0.00 C ATOM 0 H VAL A 51 5.936 6.253 -4.609 1.00 0.00 H new ATOM 0 HA VAL A 51 7.023 8.452 -6.189 1.00 0.00 H new ATOM 0 HB VAL A 51 5.133 8.182 -7.738 1.00 0.00 H new ATOM 0 HG11 VAL A 51 6.175 6.424 -9.221 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.370 7.545 -8.527 1.00 0.00 H new ATOM 0 HG13 VAL A 51 7.179 5.913 -7.844 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.148 5.910 -8.159 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.941 5.330 -6.676 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.689 6.591 -6.580 1.00 0.00 H new ATOM 764 N THR A 52 4.795 9.731 -5.558 1.00 0.00 N ATOM 765 CA THR A 52 3.752 10.513 -4.919 1.00 0.00 C ATOM 766 C THR A 52 2.423 9.895 -5.357 1.00 0.00 C ATOM 767 O THR A 52 2.193 9.745 -6.560 1.00 0.00 O ATOM 768 CB THR A 52 3.873 11.980 -5.356 1.00 0.00 C ATOM 769 OG1 THR A 52 5.013 12.557 -4.745 1.00 0.00 O ATOM 770 CG2 THR A 52 2.632 12.818 -5.023 1.00 0.00 C ATOM 0 H THR A 52 5.263 10.219 -6.322 1.00 0.00 H new ATOM 0 HA THR A 52 3.829 10.499 -3.832 1.00 0.00 H new ATOM 0 HB THR A 52 3.969 11.982 -6.442 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.095 13.493 -5.023 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.785 13.844 -5.359 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.762 12.397 -5.527 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.466 12.810 -3.946 1.00 0.00 H new ATOM 778 N VAL A 53 1.587 9.540 -4.389 1.00 0.00 N ATOM 779 CA VAL A 53 0.270 8.955 -4.582 1.00 0.00 C ATOM 780 C VAL A 53 -0.734 10.067 -4.280 1.00 0.00 C ATOM 781 O VAL A 53 -0.595 10.755 -3.268 1.00 0.00 O ATOM 782 CB VAL A 53 0.086 7.758 -3.630 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.304 7.151 -3.803 1.00 0.00 C ATOM 784 CG2 VAL A 53 1.151 6.664 -3.813 1.00 0.00 C ATOM 0 H VAL A 53 1.822 9.658 -3.403 1.00 0.00 H new ATOM 0 HA VAL A 53 0.132 8.578 -5.595 1.00 0.00 H new ATOM 0 HB VAL A 53 0.203 8.152 -2.621 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.419 6.306 -3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.060 7.903 -3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.427 6.809 -4.831 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.962 5.851 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.108 6.281 -4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.139 7.083 -3.625 1.00 0.00 H new ATOM 794 N GLU A 54 -1.716 10.293 -5.148 1.00 0.00 N ATOM 795 CA GLU A 54 -2.720 11.330 -4.937 1.00 0.00 C ATOM 796 C GLU A 54 -3.774 10.932 -3.899 1.00 0.00 C ATOM 797 O GLU A 54 -3.822 9.807 -3.407 1.00 0.00 O ATOM 798 CB GLU A 54 -3.389 11.674 -6.275 1.00 0.00 C ATOM 799 CG GLU A 54 -2.500 12.583 -7.124 1.00 0.00 C ATOM 800 CD GLU A 54 -3.250 13.002 -8.381 1.00 0.00 C ATOM 801 OE1 GLU A 54 -4.090 13.926 -8.289 1.00 0.00 O ATOM 802 OE2 GLU A 54 -3.027 12.405 -9.459 1.00 0.00 O ATOM 0 H GLU A 54 -1.838 9.766 -6.013 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.209 12.207 -4.539 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.603 10.757 -6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.344 12.166 -6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.210 13.464 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.581 12.062 -7.393 1.00 0.00 H new ATOM 809 N GLU A 55 -4.595 11.912 -3.522 1.00 0.00 N ATOM 810 CA GLU A 55 -5.683 11.744 -2.576 1.00 0.00 C ATOM 811 C GLU A 55 -6.694 10.807 -3.229 1.00 0.00 C ATOM 812 O GLU A 55 -7.035 10.988 -4.403 1.00 0.00 O ATOM 813 CB GLU A 55 -6.312 13.124 -2.307 1.00 0.00 C ATOM 814 CG GLU A 55 -7.619 13.086 -1.492 1.00 0.00 C ATOM 815 CD GLU A 55 -8.279 14.461 -1.326 1.00 0.00 C ATOM 816 OE1 GLU A 55 -7.934 15.419 -2.059 1.00 0.00 O ATOM 817 OE2 GLU A 55 -9.186 14.583 -0.467 1.00 0.00 O ATOM 0 H GLU A 55 -4.515 12.865 -3.878 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.346 11.327 -1.627 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.587 13.742 -1.777 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.509 13.611 -3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.322 12.411 -1.980 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.411 12.671 -0.506 1.00 0.00 H new ATOM 824 N ASP A 56 -7.214 9.857 -2.454 1.00 0.00 N ATOM 825 CA ASP A 56 -8.204 8.866 -2.859 1.00 0.00 C ATOM 826 C ASP A 56 -7.688 7.923 -3.956 1.00 0.00 C ATOM 827 O ASP A 56 -8.485 7.142 -4.491 1.00 0.00 O ATOM 828 CB ASP A 56 -9.526 9.567 -3.245 1.00 0.00 C ATOM 829 CG ASP A 56 -10.484 9.903 -2.107 1.00 0.00 C ATOM 830 OD1 ASP A 56 -10.248 9.594 -0.922 1.00 0.00 O ATOM 831 OD2 ASP A 56 -11.564 10.458 -2.435 1.00 0.00 O ATOM 0 H ASP A 56 -6.941 9.754 -1.477 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.403 8.219 -2.004 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.280 10.492 -3.766 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.053 8.931 -3.956 1.00 0.00 H new ATOM 836 N ASP A 57 -6.396 7.971 -4.312 1.00 0.00 N ATOM 837 CA ASP A 57 -5.815 7.122 -5.353 1.00 0.00 C ATOM 838 C ASP A 57 -5.686 5.673 -4.880 1.00 0.00 C ATOM 839 O ASP A 57 -5.632 5.398 -3.678 1.00 0.00 O ATOM 840 CB ASP A 57 -4.456 7.651 -5.822 1.00 0.00 C ATOM 841 CG ASP A 57 -4.211 7.260 -7.279 1.00 0.00 C ATOM 842 OD1 ASP A 57 -4.816 7.901 -8.167 1.00 0.00 O ATOM 843 OD2 ASP A 57 -3.436 6.317 -7.553 1.00 0.00 O ATOM 0 H ASP A 57 -5.724 8.605 -3.881 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.498 7.148 -6.202 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.425 8.736 -5.719 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.663 7.248 -5.192 1.00 0.00 H new ATOM 848 N THR A 58 -5.624 4.730 -5.815 1.00 0.00 N ATOM 849 CA THR A 58 -5.526 3.310 -5.529 1.00 0.00 C ATOM 850 C THR A 58 -4.092 2.913 -5.175 1.00 0.00 C ATOM 851 O THR A 58 -3.173 3.106 -5.972 1.00 0.00 O ATOM 852 CB THR A 58 -6.055 2.530 -6.745 1.00 0.00 C ATOM 853 OG1 THR A 58 -7.289 3.065 -7.176 1.00 0.00 O ATOM 854 CG2 THR A 58 -6.270 1.067 -6.390 1.00 0.00 C ATOM 0 H THR A 58 -5.641 4.940 -6.813 1.00 0.00 H new ATOM 0 HA THR A 58 -6.133 3.066 -4.657 1.00 0.00 H new ATOM 0 HB THR A 58 -5.313 2.614 -7.539 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.612 2.560 -7.951 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.644 0.532 -7.263 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.325 0.627 -6.072 1.00 0.00 H new ATOM 0 HG23 THR A 58 -6.995 0.992 -5.580 1.00 0.00 H new ATOM 862 N ILE A 59 -3.877 2.390 -3.966 1.00 0.00 N ATOM 863 CA ILE A 59 -2.550 1.958 -3.543 1.00 0.00 C ATOM 864 C ILE A 59 -2.284 0.624 -4.247 1.00 0.00 C ATOM 865 O ILE A 59 -3.182 -0.214 -4.351 1.00 0.00 O ATOM 866 CB ILE A 59 -2.489 1.847 -2.003 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.577 3.238 -1.332 1.00 0.00 C ATOM 868 CG2 ILE A 59 -1.244 1.087 -1.506 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.272 4.052 -1.337 1.00 0.00 C ATOM 0 H ILE A 59 -4.606 2.257 -3.266 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.777 2.676 -3.817 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.360 1.262 -1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.350 3.818 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.900 3.106 -0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.256 1.041 -0.417 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.249 0.075 -1.912 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.345 1.606 -1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.439 5.010 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.497 3.500 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.954 4.224 -2.365 1.00 0.00 H new ATOM 881 N MET A 60 -1.058 0.404 -4.728 1.00 0.00 N ATOM 882 CA MET A 60 -0.668 -0.821 -5.419 1.00 0.00 C ATOM 883 C MET A 60 0.724 -1.241 -4.962 1.00 0.00 C ATOM 884 O MET A 60 1.480 -0.412 -4.456 1.00 0.00 O ATOM 885 CB MET A 60 -0.667 -0.609 -6.944 1.00 0.00 C ATOM 886 CG MET A 60 -1.981 -0.085 -7.520 1.00 0.00 C ATOM 887 SD MET A 60 -2.167 -0.420 -9.290 1.00 0.00 S ATOM 888 CE MET A 60 -3.030 -2.014 -9.269 1.00 0.00 C ATOM 0 H MET A 60 -0.301 1.082 -4.646 1.00 0.00 H new ATOM 0 HA MET A 60 -1.388 -1.602 -5.177 1.00 0.00 H new ATOM 0 HB2 MET A 60 0.129 0.090 -7.199 1.00 0.00 H new ATOM 0 HB3 MET A 60 -0.427 -1.556 -7.428 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.813 -0.539 -6.981 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.041 0.990 -7.352 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.007 -2.453 -10.266 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.537 -2.685 -8.566 1.00 0.00 H new ATOM 0 HE3 MET A 60 -4.065 -1.863 -8.962 1.00 0.00 H new ATOM 898 N GLU A 61 1.079 -2.515 -5.168 1.00 0.00 N ATOM 899 CA GLU A 61 2.385 -3.058 -4.786 1.00 0.00 C ATOM 900 C GLU A 61 3.487 -2.306 -5.532 1.00 0.00 C ATOM 901 O GLU A 61 4.508 -1.958 -4.955 1.00 0.00 O ATOM 902 CB GLU A 61 2.451 -4.553 -5.131 1.00 0.00 C ATOM 903 CG GLU A 61 3.589 -5.308 -4.421 1.00 0.00 C ATOM 904 CD GLU A 61 3.103 -5.838 -3.065 1.00 0.00 C ATOM 905 OE1 GLU A 61 2.483 -6.926 -3.061 1.00 0.00 O ATOM 906 OE2 GLU A 61 3.284 -5.179 -2.016 1.00 0.00 O ATOM 0 H GLU A 61 0.464 -3.200 -5.607 1.00 0.00 H new ATOM 0 HA GLU A 61 2.526 -2.936 -3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 61 1.501 -5.018 -4.869 1.00 0.00 H new ATOM 0 HB3 GLU A 61 2.573 -4.662 -6.209 1.00 0.00 H new ATOM 0 HG2 GLU A 61 3.930 -6.136 -5.043 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.442 -4.645 -4.277 1.00 0.00 H new ATOM 913 N GLU A 62 3.259 -2.010 -6.814 1.00 0.00 N ATOM 914 CA GLU A 62 4.167 -1.291 -7.711 1.00 0.00 C ATOM 915 C GLU A 62 4.417 0.178 -7.325 1.00 0.00 C ATOM 916 O GLU A 62 5.088 0.893 -8.067 1.00 0.00 O ATOM 917 CB GLU A 62 3.692 -1.472 -9.159 1.00 0.00 C ATOM 918 CG GLU A 62 2.283 -0.926 -9.450 1.00 0.00 C ATOM 919 CD GLU A 62 1.740 -1.436 -10.788 1.00 0.00 C ATOM 920 OE1 GLU A 62 1.973 -2.622 -11.131 1.00 0.00 O ATOM 921 OE2 GLU A 62 1.013 -0.695 -11.484 1.00 0.00 O ATOM 0 H GLU A 62 2.392 -2.279 -7.278 1.00 0.00 H new ATOM 0 HA GLU A 62 5.156 -1.737 -7.607 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.402 -0.979 -9.823 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.712 -2.534 -9.403 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.606 -1.220 -8.648 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.311 0.164 -9.461 1.00 0.00 H new ATOM 928 N LEU A 63 3.878 0.637 -6.194 1.00 0.00 N ATOM 929 CA LEU A 63 4.036 1.996 -5.678 1.00 0.00 C ATOM 930 C LEU A 63 4.738 1.953 -4.315 1.00 0.00 C ATOM 931 O LEU A 63 4.936 3.006 -3.712 1.00 0.00 O ATOM 932 CB LEU A 63 2.676 2.715 -5.544 1.00 0.00 C ATOM 933 CG LEU A 63 1.758 2.666 -6.780 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.395 3.290 -6.456 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.340 3.370 -8.007 1.00 0.00 C ATOM 0 H LEU A 63 3.299 0.051 -5.592 1.00 0.00 H new ATOM 0 HA LEU A 63 4.642 2.558 -6.389 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.140 2.280 -4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.863 3.760 -5.297 1.00 0.00 H new ATOM 0 HG LEU A 63 1.655 1.610 -7.029 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.243 3.248 -7.339 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.074 2.737 -5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.532 4.329 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.638 3.294 -8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.515 4.421 -7.775 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.282 2.898 -8.284 1.00 0.00 H new ATOM 947 N VAL A 64 5.097 0.768 -3.796 1.00 0.00 N ATOM 948 CA VAL A 64 5.768 0.602 -2.511 1.00 0.00 C ATOM 949 C VAL A 64 6.984 -0.318 -2.638 1.00 0.00 C ATOM 950 O VAL A 64 7.134 -1.079 -3.594 1.00 0.00 O ATOM 951 CB VAL A 64 4.791 0.113 -1.420 1.00 0.00 C ATOM 952 CG1 VAL A 64 3.789 1.199 -1.006 1.00 0.00 C ATOM 953 CG2 VAL A 64 4.030 -1.163 -1.807 1.00 0.00 C ATOM 0 H VAL A 64 4.922 -0.116 -4.274 1.00 0.00 H new ATOM 0 HA VAL A 64 6.131 1.581 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 64 5.428 -0.126 -0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.124 0.806 -0.237 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.328 2.061 -0.614 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.202 1.502 -1.873 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.362 -1.449 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.446 -0.979 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.741 -1.968 -1.993 1.00 0.00 H new ATOM 963 N ASP A 65 7.859 -0.251 -1.639 1.00 0.00 N ATOM 964 CA ASP A 65 9.084 -1.038 -1.546 1.00 0.00 C ATOM 965 C ASP A 65 8.810 -2.480 -1.097 1.00 0.00 C ATOM 966 O ASP A 65 8.608 -2.742 0.097 1.00 0.00 O ATOM 967 CB ASP A 65 9.993 -0.372 -0.522 1.00 0.00 C ATOM 968 CG ASP A 65 11.283 -1.143 -0.227 1.00 0.00 C ATOM 969 OD1 ASP A 65 11.673 -2.053 -0.999 1.00 0.00 O ATOM 970 OD2 ASP A 65 11.880 -0.866 0.839 1.00 0.00 O ATOM 0 H ASP A 65 7.730 0.375 -0.844 1.00 0.00 H new ATOM 0 HA ASP A 65 9.545 -1.079 -2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 65 10.253 0.625 -0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 65 9.440 -0.244 0.408 1.00 0.00 H new