USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=13 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 30:sc= 1 USER MOD Set 1.2: A 43 ASN : amide:sc= 1.38 K(o=2.4,f=-4.9!) USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 MET CE :methyl -177:sc= 0 (180deg=-0.00842) USER MOD Set 3.1: A 12 LYS NZ :NH3+ 137:sc= 0.0666 (180deg=0) USER MOD Set 3.2: A 27 THR OG1 : rot -177:sc= 0.0747 USER MOD Single : A 8 SER OG : rot 166:sc= 1.29 USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0421) USER MOD Single : A 19 THR OG1 : rot 110:sc= 1.25 USER MOD Single : A 23 MET CE :methyl 163:sc= -0.583 (180deg=-0.919) USER MOD Single : A 29 LYS NZ :NH3+ -160:sc= 1.24 (180deg=1.15) USER MOD Single : A 34 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0693) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.475 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.920 -4.284 -1.630 1.00 0.00 N ATOM 60 CA GLY A 7 -13.302 -3.060 -2.125 1.00 0.00 C ATOM 61 C GLY A 7 -11.780 -3.217 -2.128 1.00 0.00 C ATOM 62 O GLY A 7 -11.262 -4.342 -2.131 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.657 -2.843 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.589 -2.216 -1.497 1.00 0.00 H new ATOM 66 N SER A 8 -11.045 -2.107 -2.136 1.00 0.00 N ATOM 67 CA SER A 8 -9.589 -2.131 -2.144 1.00 0.00 C ATOM 68 C SER A 8 -9.009 -0.972 -1.342 1.00 0.00 C ATOM 69 O SER A 8 -9.699 0.024 -1.092 1.00 0.00 O ATOM 70 CB SER A 8 -9.130 -2.084 -3.598 1.00 0.00 C ATOM 71 OG SER A 8 -9.526 -0.889 -4.237 1.00 0.00 O ATOM 0 H SER A 8 -11.444 -1.168 -2.137 1.00 0.00 H new ATOM 0 HA SER A 8 -9.229 -3.043 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.045 -2.175 -3.639 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.542 -2.937 -4.137 1.00 0.00 H new ATOM 0 HG SER A 8 -9.038 -0.793 -5.082 1.00 0.00 H new ATOM 77 N VAL A 9 -7.754 -1.114 -0.908 1.00 0.00 N ATOM 78 CA VAL A 9 -7.062 -0.087 -0.149 1.00 0.00 C ATOM 79 C VAL A 9 -6.762 1.096 -1.071 1.00 0.00 C ATOM 80 O VAL A 9 -6.314 0.925 -2.210 1.00 0.00 O ATOM 81 CB VAL A 9 -5.758 -0.627 0.476 1.00 0.00 C ATOM 82 CG1 VAL A 9 -5.020 0.451 1.291 1.00 0.00 C ATOM 83 CG2 VAL A 9 -6.015 -1.828 1.398 1.00 0.00 C ATOM 0 H VAL A 9 -7.194 -1.949 -1.077 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.704 0.235 0.671 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.139 -0.938 -0.366 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.108 0.028 1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.765 1.288 0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.664 0.802 2.097 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.070 -2.175 1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.681 -1.529 2.207 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.477 -2.633 0.826 1.00 0.00 H new ATOM 93 N VAL A 10 -6.982 2.297 -0.549 1.00 0.00 N ATOM 94 CA VAL A 10 -6.749 3.562 -1.212 1.00 0.00 C ATOM 95 C VAL A 10 -6.073 4.502 -0.204 1.00 0.00 C ATOM 96 O VAL A 10 -6.102 4.277 1.014 1.00 0.00 O ATOM 97 CB VAL A 10 -8.064 4.148 -1.782 1.00 0.00 C ATOM 98 CG1 VAL A 10 -8.818 3.187 -2.714 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.024 4.610 -0.690 1.00 0.00 C ATOM 0 H VAL A 10 -7.346 2.414 0.397 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.093 3.428 -2.072 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.733 5.006 -2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.728 3.668 -3.073 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.184 2.931 -3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.078 2.280 -2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.929 5.012 -1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.284 3.765 -0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.546 5.384 -0.089 1.00 0.00 H new ATOM 109 N ALA A 11 -5.432 5.540 -0.721 1.00 0.00 N ATOM 110 CA ALA A 11 -4.754 6.561 0.056 1.00 0.00 C ATOM 111 C ALA A 11 -5.844 7.465 0.641 1.00 0.00 C ATOM 112 O ALA A 11 -6.632 8.049 -0.098 1.00 0.00 O ATOM 113 CB ALA A 11 -3.815 7.345 -0.860 1.00 0.00 C ATOM 0 H ALA A 11 -5.369 5.698 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.152 6.135 0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.302 8.114 -0.283 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.080 6.667 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.392 7.814 -1.657 1.00 0.00 H new ATOM 119 N LYS A 12 -5.951 7.541 1.966 1.00 0.00 N ATOM 120 CA LYS A 12 -6.948 8.373 2.649 1.00 0.00 C ATOM 121 C LYS A 12 -6.736 9.853 2.330 1.00 0.00 C ATOM 122 O LYS A 12 -7.697 10.618 2.307 1.00 0.00 O ATOM 123 CB LYS A 12 -6.841 8.089 4.155 1.00 0.00 C ATOM 124 CG LYS A 12 -7.637 8.996 5.115 1.00 0.00 C ATOM 125 CD LYS A 12 -8.394 8.176 6.165 1.00 0.00 C ATOM 126 CE LYS A 12 -9.736 7.791 5.531 1.00 0.00 C ATOM 127 NZ LYS A 12 -10.563 6.895 6.360 1.00 0.00 N ATOM 0 H LYS A 12 -5.345 7.024 2.603 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.952 8.128 2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.158 7.060 4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.789 8.148 4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.956 9.687 5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.343 9.600 4.545 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.828 7.288 6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.547 8.757 7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.301 8.700 5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.547 7.308 4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.553 7.214 6.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.502 5.925 5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.218 6.913 7.341 1.00 0.00 H new ATOM 141 N VAL A 13 -5.488 10.249 2.114 1.00 0.00 N ATOM 142 CA VAL A 13 -5.046 11.598 1.809 1.00 0.00 C ATOM 143 C VAL A 13 -3.984 11.503 0.717 1.00 0.00 C ATOM 144 O VAL A 13 -3.581 10.396 0.368 1.00 0.00 O ATOM 145 CB VAL A 13 -4.460 12.223 3.092 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.506 12.344 4.214 1.00 0.00 C ATOM 147 CG2 VAL A 13 -3.265 11.422 3.648 1.00 0.00 C ATOM 0 H VAL A 13 -4.709 9.591 2.150 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.868 12.223 1.461 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.126 13.215 2.789 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.044 12.789 5.095 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.329 12.974 3.878 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.887 11.354 4.465 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.891 11.906 4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.586 10.408 3.886 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.472 11.386 2.901 1.00 0.00 H new ATOM 157 N LYS A 14 -3.537 12.625 0.150 1.00 0.00 N ATOM 158 CA LYS A 14 -2.489 12.602 -0.865 1.00 0.00 C ATOM 159 C LYS A 14 -1.200 12.224 -0.126 1.00 0.00 C ATOM 160 O LYS A 14 -0.931 12.786 0.940 1.00 0.00 O ATOM 161 CB LYS A 14 -2.461 13.974 -1.548 1.00 0.00 C ATOM 162 CG LYS A 14 -1.307 14.179 -2.534 1.00 0.00 C ATOM 163 CD LYS A 14 -1.724 15.143 -3.652 1.00 0.00 C ATOM 164 CE LYS A 14 -0.522 15.599 -4.482 1.00 0.00 C ATOM 165 NZ LYS A 14 0.281 16.592 -3.746 1.00 0.00 N ATOM 0 H LYS A 14 -3.885 13.557 0.377 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.643 11.877 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.403 14.120 -2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.405 14.745 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.438 14.575 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.012 13.221 -2.962 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.451 14.655 -4.301 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.218 16.012 -3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.098 14.739 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.867 16.029 -5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.009 16.986 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.337 17.358 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.739 16.134 -2.932 1.00 0.00 H new ATOM 179 N ILE A 15 -0.406 11.295 -0.664 1.00 0.00 N ATOM 180 CA ILE A 15 0.831 10.824 -0.042 1.00 0.00 C ATOM 181 C ILE A 15 2.017 11.079 -0.975 1.00 0.00 C ATOM 182 O ILE A 15 2.129 10.416 -2.007 1.00 0.00 O ATOM 183 CB ILE A 15 0.703 9.332 0.333 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.471 9.139 1.320 1.00 0.00 C ATOM 185 CG2 ILE A 15 2.016 8.773 0.920 1.00 0.00 C ATOM 186 CD1 ILE A 15 -0.759 7.691 1.710 1.00 0.00 C ATOM 0 H ILE A 15 -0.608 10.844 -1.556 1.00 0.00 H new ATOM 0 HA ILE A 15 1.010 11.379 0.879 1.00 0.00 H new ATOM 0 HB ILE A 15 0.498 8.769 -0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.261 9.708 2.226 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.371 9.566 0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.883 7.721 1.171 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.815 8.873 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.279 9.330 1.819 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.599 7.661 2.404 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.006 7.116 0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.122 7.261 2.187 1.00 0.00 H new ATOM 198 N PRO A 16 2.923 12.016 -0.647 1.00 0.00 N ATOM 199 CA PRO A 16 4.084 12.285 -1.478 1.00 0.00 C ATOM 200 C PRO A 16 5.071 11.125 -1.433 1.00 0.00 C ATOM 201 O PRO A 16 5.238 10.471 -0.399 1.00 0.00 O ATOM 202 CB PRO A 16 4.745 13.531 -0.891 1.00 0.00 C ATOM 203 CG PRO A 16 4.256 13.583 0.552 1.00 0.00 C ATOM 204 CD PRO A 16 2.909 12.872 0.532 1.00 0.00 C ATOM 0 HA PRO A 16 3.787 12.423 -2.518 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.832 13.463 -0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.457 14.428 -1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.955 13.087 1.225 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.155 14.611 0.899 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.765 12.285 1.439 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.090 13.590 0.483 1.00 0.00 H new ATOM 212 N GLU A 17 5.784 10.927 -2.536 1.00 0.00 N ATOM 213 CA GLU A 17 6.799 9.897 -2.684 1.00 0.00 C ATOM 214 C GLU A 17 7.851 10.026 -1.571 1.00 0.00 C ATOM 215 O GLU A 17 8.125 11.114 -1.049 1.00 0.00 O ATOM 216 CB GLU A 17 7.441 10.062 -4.069 1.00 0.00 C ATOM 217 CG GLU A 17 8.665 9.180 -4.336 1.00 0.00 C ATOM 218 CD GLU A 17 9.222 9.330 -5.757 1.00 0.00 C ATOM 219 OE1 GLU A 17 8.475 9.746 -6.672 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.437 9.057 -5.934 1.00 0.00 O ATOM 0 H GLU A 17 5.667 11.496 -3.374 1.00 0.00 H new ATOM 0 HA GLU A 17 6.354 8.906 -2.600 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.688 9.848 -4.827 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.732 11.105 -4.194 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.447 9.429 -3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.397 8.137 -4.166 1.00 0.00 H new ATOM 227 N GLY A 18 8.456 8.901 -1.205 1.00 0.00 N ATOM 228 CA GLY A 18 9.491 8.846 -0.191 1.00 0.00 C ATOM 229 C GLY A 18 8.987 9.127 1.220 1.00 0.00 C ATOM 230 O GLY A 18 9.744 9.647 2.041 1.00 0.00 O ATOM 0 H GLY A 18 8.235 7.992 -1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.954 7.860 -0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.268 9.568 -0.439 1.00 0.00 H new ATOM 234 N THR A 19 7.733 8.783 1.510 1.00 0.00 N ATOM 235 CA THR A 19 7.080 8.955 2.802 1.00 0.00 C ATOM 236 C THR A 19 6.703 7.560 3.316 1.00 0.00 C ATOM 237 O THR A 19 6.460 6.663 2.497 1.00 0.00 O ATOM 238 CB THR A 19 5.868 9.869 2.590 1.00 0.00 C ATOM 239 OG1 THR A 19 6.293 11.082 2.001 1.00 0.00 O ATOM 240 CG2 THR A 19 5.127 10.218 3.866 1.00 0.00 C ATOM 0 H THR A 19 7.118 8.357 0.817 1.00 0.00 H new ATOM 0 HA THR A 19 7.719 9.423 3.551 1.00 0.00 H new ATOM 0 HB THR A 19 5.184 9.311 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.973 11.126 1.076 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.284 10.867 3.631 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.762 9.305 4.336 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.802 10.733 4.549 1.00 0.00 H new ATOM 248 N ILE A 20 6.648 7.350 4.634 1.00 0.00 N ATOM 249 CA ILE A 20 6.306 6.065 5.231 1.00 0.00 C ATOM 250 C ILE A 20 4.798 6.011 5.496 1.00 0.00 C ATOM 251 O ILE A 20 4.267 6.862 6.207 1.00 0.00 O ATOM 252 CB ILE A 20 7.133 5.849 6.515 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.645 6.095 6.302 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.883 4.429 7.044 1.00 0.00 C ATOM 255 CD1 ILE A 20 9.320 5.188 5.266 1.00 0.00 C ATOM 0 H ILE A 20 6.843 8.079 5.321 1.00 0.00 H new ATOM 0 HA ILE A 20 6.551 5.253 4.546 1.00 0.00 H new ATOM 0 HB ILE A 20 6.806 6.584 7.250 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.788 7.132 5.999 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.154 5.969 7.257 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.465 4.271 7.952 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.823 4.305 7.267 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.183 3.702 6.290 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.377 5.443 5.193 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.218 4.147 5.572 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.845 5.329 4.295 1.00 0.00 H new ATOM 267 N LEU A 21 4.127 4.996 4.947 1.00 0.00 N ATOM 268 CA LEU A 21 2.688 4.786 5.080 1.00 0.00 C ATOM 269 C LEU A 21 2.309 4.530 6.534 1.00 0.00 C ATOM 270 O LEU A 21 3.052 3.877 7.270 1.00 0.00 O ATOM 271 CB LEU A 21 2.254 3.559 4.251 1.00 0.00 C ATOM 272 CG LEU A 21 2.204 3.770 2.726 1.00 0.00 C ATOM 273 CD1 LEU A 21 1.923 2.444 2.016 1.00 0.00 C ATOM 274 CD2 LEU A 21 1.104 4.758 2.332 1.00 0.00 C ATOM 0 H LEU A 21 4.584 4.280 4.383 1.00 0.00 H new ATOM 0 HA LEU A 21 2.188 5.686 4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.939 2.738 4.464 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.266 3.246 4.589 1.00 0.00 H new ATOM 0 HG LEU A 21 3.173 4.169 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.890 2.608 0.939 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.713 1.731 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.965 2.047 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.098 4.883 1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.137 4.375 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.292 5.721 2.807 1.00 0.00 H new ATOM 286 N THR A 22 1.119 4.970 6.937 1.00 0.00 N ATOM 287 CA THR A 22 0.580 4.796 8.280 1.00 0.00 C ATOM 288 C THR A 22 -0.913 4.484 8.146 1.00 0.00 C ATOM 289 O THR A 22 -1.497 4.722 7.081 1.00 0.00 O ATOM 290 CB THR A 22 0.830 6.054 9.134 1.00 0.00 C ATOM 291 OG1 THR A 22 0.201 7.182 8.566 1.00 0.00 O ATOM 292 CG2 THR A 22 2.316 6.378 9.305 1.00 0.00 C ATOM 0 H THR A 22 0.485 5.473 6.317 1.00 0.00 H new ATOM 0 HA THR A 22 1.078 3.973 8.792 1.00 0.00 H new ATOM 0 HB THR A 22 0.409 5.828 10.114 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.372 7.968 9.126 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.425 7.274 9.916 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.817 5.542 9.794 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.766 6.548 8.327 1.00 0.00 H new ATOM 300 N MET A 23 -1.555 3.969 9.203 1.00 0.00 N ATOM 301 CA MET A 23 -2.986 3.666 9.141 1.00 0.00 C ATOM 302 C MET A 23 -3.791 4.949 8.910 1.00 0.00 C ATOM 303 O MET A 23 -4.812 4.929 8.229 1.00 0.00 O ATOM 304 CB MET A 23 -3.467 2.978 10.428 1.00 0.00 C ATOM 305 CG MET A 23 -3.346 1.458 10.335 1.00 0.00 C ATOM 306 SD MET A 23 -4.383 0.710 9.042 1.00 0.00 S ATOM 307 CE MET A 23 -4.264 -1.020 9.536 1.00 0.00 C ATOM 0 H MET A 23 -1.112 3.757 10.097 1.00 0.00 H new ATOM 0 HA MET A 23 -3.145 2.983 8.306 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.882 3.339 11.274 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.505 3.249 10.620 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.304 1.198 10.146 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.614 1.023 11.298 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.061 -1.590 9.058 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.297 -1.420 9.230 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.362 -1.097 10.619 1.00 0.00 H new ATOM 317 N ASP A 24 -3.312 6.077 9.432 1.00 0.00 N ATOM 318 CA ASP A 24 -3.939 7.392 9.307 1.00 0.00 C ATOM 319 C ASP A 24 -4.104 7.849 7.859 1.00 0.00 C ATOM 320 O ASP A 24 -5.023 8.611 7.554 1.00 0.00 O ATOM 321 CB ASP A 24 -3.034 8.399 10.019 1.00 0.00 C ATOM 322 CG ASP A 24 -3.483 9.845 9.854 1.00 0.00 C ATOM 323 OD1 ASP A 24 -4.477 10.247 10.501 1.00 0.00 O ATOM 324 OD2 ASP A 24 -2.785 10.602 9.146 1.00 0.00 O ATOM 0 H ASP A 24 -2.447 6.101 9.972 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.937 7.328 9.741 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.000 8.157 11.081 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.019 8.297 9.636 1.00 0.00 H new ATOM 329 N MET A 25 -3.228 7.378 6.971 1.00 0.00 N ATOM 330 CA MET A 25 -3.215 7.729 5.561 1.00 0.00 C ATOM 331 C MET A 25 -3.752 6.609 4.668 1.00 0.00 C ATOM 332 O MET A 25 -3.663 6.715 3.448 1.00 0.00 O ATOM 333 CB MET A 25 -1.794 8.141 5.153 1.00 0.00 C ATOM 334 CG MET A 25 -1.229 9.262 6.031 1.00 0.00 C ATOM 335 SD MET A 25 0.298 10.006 5.403 1.00 0.00 S ATOM 336 CE MET A 25 1.452 8.607 5.459 1.00 0.00 C ATOM 0 H MET A 25 -2.489 6.723 7.226 1.00 0.00 H new ATOM 0 HA MET A 25 -3.891 8.572 5.417 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.137 7.273 5.212 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.799 8.467 4.113 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.983 10.042 6.134 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.042 8.866 7.029 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.443 8.940 5.150 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.501 8.216 6.475 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.106 7.823 4.785 1.00 0.00 H new ATOM 346 N LEU A 26 -4.335 5.543 5.222 1.00 0.00 N ATOM 347 CA LEU A 26 -4.860 4.429 4.434 1.00 0.00 C ATOM 348 C LEU A 26 -6.300 4.138 4.815 1.00 0.00 C ATOM 349 O LEU A 26 -6.691 4.265 5.975 1.00 0.00 O ATOM 350 CB LEU A 26 -4.007 3.179 4.687 1.00 0.00 C ATOM 351 CG LEU A 26 -2.591 3.220 4.076 1.00 0.00 C ATOM 352 CD1 LEU A 26 -1.822 1.966 4.510 1.00 0.00 C ATOM 353 CD2 LEU A 26 -2.632 3.265 2.543 1.00 0.00 C ATOM 0 H LEU A 26 -4.456 5.429 6.228 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.823 4.699 3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.918 3.030 5.763 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.533 2.312 4.288 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.099 4.125 4.432 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.820 1.987 4.082 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.752 1.940 5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.347 1.078 4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.615 3.293 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.141 2.378 2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.170 4.156 2.219 1.00 0.00 H new ATOM 365 N THR A 27 -7.096 3.717 3.843 1.00 0.00 N ATOM 366 CA THR A 27 -8.499 3.375 4.005 1.00 0.00 C ATOM 367 C THR A 27 -8.853 2.358 2.916 1.00 0.00 C ATOM 368 O THR A 27 -7.992 2.001 2.114 1.00 0.00 O ATOM 369 CB THR A 27 -9.323 4.676 3.955 1.00 0.00 C ATOM 370 OG1 THR A 27 -10.659 4.430 4.317 1.00 0.00 O ATOM 371 CG2 THR A 27 -9.302 5.388 2.603 1.00 0.00 C ATOM 0 H THR A 27 -6.769 3.600 2.884 1.00 0.00 H new ATOM 0 HA THR A 27 -8.723 2.909 4.964 1.00 0.00 H new ATOM 0 HB THR A 27 -8.840 5.342 4.670 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.178 5.257 4.235 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.907 6.293 2.659 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.276 5.653 2.347 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.708 4.727 1.837 1.00 0.00 H new ATOM 379 N VAL A 28 -10.086 1.858 2.885 1.00 0.00 N ATOM 380 CA VAL A 28 -10.551 0.898 1.890 1.00 0.00 C ATOM 381 C VAL A 28 -11.889 1.398 1.380 1.00 0.00 C ATOM 382 O VAL A 28 -12.811 1.618 2.173 1.00 0.00 O ATOM 383 CB VAL A 28 -10.564 -0.561 2.407 1.00 0.00 C ATOM 384 CG1 VAL A 28 -10.997 -0.710 3.867 1.00 0.00 C ATOM 385 CG2 VAL A 28 -11.456 -1.481 1.556 1.00 0.00 C ATOM 0 H VAL A 28 -10.803 2.114 3.564 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.850 0.843 1.057 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.520 -0.863 2.325 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.978 -1.763 4.147 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -10.314 -0.152 4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -12.008 -0.321 3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.429 -2.492 1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -12.481 -1.111 1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.091 -1.493 0.529 1.00 0.00 H new ATOM 395 N LYS A 29 -11.970 1.668 0.078 1.00 0.00 N ATOM 396 CA LYS A 29 -13.183 2.147 -0.564 1.00 0.00 C ATOM 397 C LYS A 29 -13.946 0.940 -1.059 1.00 0.00 C ATOM 398 O LYS A 29 -13.484 0.249 -1.973 1.00 0.00 O ATOM 399 CB LYS A 29 -12.861 3.119 -1.704 1.00 0.00 C ATOM 400 CG LYS A 29 -12.642 4.511 -1.110 1.00 0.00 C ATOM 401 CD LYS A 29 -12.292 5.573 -2.157 1.00 0.00 C ATOM 402 CE LYS A 29 -13.514 5.975 -2.987 1.00 0.00 C ATOM 403 NZ LYS A 29 -13.223 7.140 -3.840 1.00 0.00 N ATOM 0 H LYS A 29 -11.185 1.558 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.792 2.705 0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.970 2.792 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.678 3.140 -2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.544 4.818 -0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.841 4.461 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.884 6.453 -1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.514 5.190 -2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.826 5.136 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.347 6.207 -2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.115 7.595 -4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.640 7.820 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.709 6.829 -4.689 1.00 0.00 H new ATOM 417 N VAL A 30 -15.063 0.644 -0.401 1.00 0.00 N ATOM 418 CA VAL A 30 -15.930 -0.471 -0.759 1.00 0.00 C ATOM 419 C VAL A 30 -16.358 -0.212 -2.212 1.00 0.00 C ATOM 420 O VAL A 30 -16.693 0.928 -2.543 1.00 0.00 O ATOM 421 CB VAL A 30 -17.115 -0.537 0.229 1.00 0.00 C ATOM 422 CG1 VAL A 30 -17.969 -1.784 -0.022 1.00 0.00 C ATOM 423 CG2 VAL A 30 -16.641 -0.574 1.694 1.00 0.00 C ATOM 0 H VAL A 30 -15.394 1.177 0.403 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.439 -1.442 -0.694 1.00 0.00 H new ATOM 0 HB VAL A 30 -17.703 0.366 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -18.797 -1.807 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -18.362 -1.757 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -17.356 -2.676 0.107 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -17.506 -0.620 2.355 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -16.016 -1.453 1.852 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.065 0.325 1.913 1.00 0.00 H new ATOM 433 N GLY A 31 -16.301 -1.225 -3.078 1.00 0.00 N ATOM 434 CA GLY A 31 -16.673 -1.080 -4.475 1.00 0.00 C ATOM 435 C GLY A 31 -16.098 -2.212 -5.311 1.00 0.00 C ATOM 436 O GLY A 31 -16.772 -3.212 -5.561 1.00 0.00 O ATOM 0 H GLY A 31 -15.996 -2.165 -2.826 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.759 -1.070 -4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.313 -0.124 -4.854 1.00 0.00 H new ATOM 440 N GLU A 32 -14.839 -2.083 -5.727 1.00 0.00 N ATOM 441 CA GLU A 32 -14.153 -3.082 -6.544 1.00 0.00 C ATOM 442 C GLU A 32 -12.854 -3.541 -5.875 1.00 0.00 C ATOM 443 O GLU A 32 -12.221 -2.753 -5.177 1.00 0.00 O ATOM 444 CB GLU A 32 -13.900 -2.547 -7.967 1.00 0.00 C ATOM 445 CG GLU A 32 -13.103 -1.228 -8.036 1.00 0.00 C ATOM 446 CD GLU A 32 -12.782 -0.780 -9.470 1.00 0.00 C ATOM 447 OE1 GLU A 32 -13.266 -1.395 -10.449 1.00 0.00 O ATOM 448 OE2 GLU A 32 -12.057 0.228 -9.632 1.00 0.00 O ATOM 0 H GLU A 32 -14.261 -1.273 -5.504 1.00 0.00 H new ATOM 0 HA GLU A 32 -14.801 -3.954 -6.630 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.364 -3.308 -8.535 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.861 -2.399 -8.460 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.671 -0.443 -7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.171 -1.347 -7.484 1.00 0.00 H new ATOM 455 N PRO A 33 -12.415 -4.791 -6.110 1.00 0.00 N ATOM 456 CA PRO A 33 -11.193 -5.315 -5.517 1.00 0.00 C ATOM 457 C PRO A 33 -9.923 -4.694 -6.105 1.00 0.00 C ATOM 458 O PRO A 33 -8.872 -4.828 -5.486 1.00 0.00 O ATOM 459 CB PRO A 33 -11.223 -6.825 -5.763 1.00 0.00 C ATOM 460 CG PRO A 33 -12.038 -6.947 -7.043 1.00 0.00 C ATOM 461 CD PRO A 33 -13.063 -5.824 -6.903 1.00 0.00 C ATOM 0 HA PRO A 33 -11.160 -5.068 -4.456 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.220 -7.234 -5.883 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.689 -7.360 -4.935 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.418 -6.820 -7.930 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.517 -7.923 -7.126 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.358 -5.440 -7.880 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.969 -6.181 -6.414 1.00 0.00 H new ATOM 469 N LYS A 34 -10.021 -4.021 -7.261 1.00 0.00 N ATOM 470 CA LYS A 34 -8.928 -3.365 -7.976 1.00 0.00 C ATOM 471 C LYS A 34 -8.119 -2.502 -7.013 1.00 0.00 C ATOM 472 O LYS A 34 -8.584 -1.421 -6.641 1.00 0.00 O ATOM 473 CB LYS A 34 -9.499 -2.576 -9.167 1.00 0.00 C ATOM 474 CG LYS A 34 -8.452 -1.719 -9.896 1.00 0.00 C ATOM 475 CD LYS A 34 -9.006 -1.152 -11.213 1.00 0.00 C ATOM 476 CE LYS A 34 -8.944 -2.179 -12.345 1.00 0.00 C ATOM 477 NZ LYS A 34 -7.563 -2.367 -12.833 1.00 0.00 N ATOM 0 H LYS A 34 -10.914 -3.917 -7.744 1.00 0.00 H new ATOM 0 HA LYS A 34 -8.237 -4.104 -8.382 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.942 -3.275 -9.876 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -10.302 -1.930 -8.813 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.137 -0.900 -9.250 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.567 -2.321 -10.102 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.038 -0.835 -11.066 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -8.437 -0.266 -11.495 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.340 -3.132 -11.994 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.580 -1.853 -13.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.577 -2.935 -13.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.136 -1.440 -13.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.002 -2.858 -12.108 1.00 0.00 H new ATOM 491 N GLY A 35 -6.921 -2.946 -6.648 1.00 0.00 N ATOM 492 CA GLY A 35 -6.004 -2.292 -5.731 1.00 0.00 C ATOM 493 C GLY A 35 -5.490 -3.320 -4.728 1.00 0.00 C ATOM 494 O GLY A 35 -5.751 -4.517 -4.859 1.00 0.00 O ATOM 0 H GLY A 35 -6.545 -3.824 -7.007 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.171 -1.852 -6.280 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.508 -1.477 -5.211 1.00 0.00 H new ATOM 498 N TYR A 36 -4.738 -2.868 -3.727 1.00 0.00 N ATOM 499 CA TYR A 36 -4.198 -3.763 -2.713 1.00 0.00 C ATOM 500 C TYR A 36 -5.355 -4.365 -1.888 1.00 0.00 C ATOM 501 O TYR A 36 -6.297 -3.632 -1.552 1.00 0.00 O ATOM 502 CB TYR A 36 -3.188 -3.015 -1.833 1.00 0.00 C ATOM 503 CG TYR A 36 -2.219 -3.952 -1.149 1.00 0.00 C ATOM 504 CD1 TYR A 36 -1.101 -4.415 -1.868 1.00 0.00 C ATOM 505 CD2 TYR A 36 -2.465 -4.420 0.157 1.00 0.00 C ATOM 506 CE1 TYR A 36 -0.261 -5.385 -1.305 1.00 0.00 C ATOM 507 CE2 TYR A 36 -1.611 -5.379 0.730 1.00 0.00 C ATOM 508 CZ TYR A 36 -0.539 -5.899 -0.023 1.00 0.00 C ATOM 509 OH TYR A 36 0.197 -6.924 0.477 1.00 0.00 O ATOM 0 H TYR A 36 -4.490 -1.887 -3.599 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.664 -4.586 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.632 -2.305 -2.445 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.724 -2.437 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.891 -4.023 -2.852 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.308 -4.043 0.717 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.599 -5.739 -1.854 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.776 -5.716 1.743 1.00 0.00 H new ATOM 0 HH TYR A 36 1.105 -6.883 0.111 1.00 0.00 H new ATOM 519 N PRO A 37 -5.304 -5.660 -1.521 1.00 0.00 N ATOM 520 CA PRO A 37 -6.362 -6.303 -0.751 1.00 0.00 C ATOM 521 C PRO A 37 -6.465 -5.717 0.669 1.00 0.00 C ATOM 522 O PRO A 37 -5.452 -5.593 1.365 1.00 0.00 O ATOM 523 CB PRO A 37 -6.033 -7.797 -0.750 1.00 0.00 C ATOM 524 CG PRO A 37 -4.523 -7.836 -0.962 1.00 0.00 C ATOM 525 CD PRO A 37 -4.266 -6.627 -1.851 1.00 0.00 C ATOM 0 HA PRO A 37 -7.343 -6.129 -1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.317 -8.269 0.191 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.562 -8.324 -1.544 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.982 -7.765 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.207 -8.763 -1.441 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.274 -6.213 -1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.309 -6.901 -2.905 1.00 0.00 H new ATOM 533 N PRO A 38 -7.679 -5.409 1.158 1.00 0.00 N ATOM 534 CA PRO A 38 -7.873 -4.834 2.485 1.00 0.00 C ATOM 535 C PRO A 38 -7.628 -5.794 3.655 1.00 0.00 C ATOM 536 O PRO A 38 -7.453 -5.319 4.780 1.00 0.00 O ATOM 537 CB PRO A 38 -9.302 -4.294 2.475 1.00 0.00 C ATOM 538 CG PRO A 38 -10.032 -5.186 1.474 1.00 0.00 C ATOM 539 CD PRO A 38 -8.949 -5.510 0.451 1.00 0.00 C ATOM 0 HA PRO A 38 -7.127 -4.060 2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.756 -4.351 3.464 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.330 -3.248 2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.423 -6.087 1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.878 -4.672 1.017 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.088 -6.510 0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.984 -4.814 -0.387 1.00 0.00 H new ATOM 547 N GLU A 39 -7.592 -7.109 3.431 1.00 0.00 N ATOM 548 CA GLU A 39 -7.366 -8.103 4.484 1.00 0.00 C ATOM 549 C GLU A 39 -5.918 -8.078 4.995 1.00 0.00 C ATOM 550 O GLU A 39 -5.654 -8.464 6.139 1.00 0.00 O ATOM 551 CB GLU A 39 -7.716 -9.492 3.926 1.00 0.00 C ATOM 552 CG GLU A 39 -7.818 -10.558 5.026 1.00 0.00 C ATOM 553 CD GLU A 39 -8.330 -11.885 4.470 1.00 0.00 C ATOM 554 OE1 GLU A 39 -7.608 -12.528 3.678 1.00 0.00 O ATOM 555 OE2 GLU A 39 -9.453 -12.308 4.826 1.00 0.00 O ATOM 0 H GLU A 39 -7.720 -7.518 2.506 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.004 -7.865 5.335 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.663 -9.436 3.389 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.957 -9.792 3.203 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.840 -10.706 5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.487 -10.209 5.812 1.00 0.00 H new ATOM 562 N ASP A 40 -4.993 -7.564 4.177 1.00 0.00 N ATOM 563 CA ASP A 40 -3.563 -7.490 4.474 1.00 0.00 C ATOM 564 C ASP A 40 -3.045 -6.054 4.602 1.00 0.00 C ATOM 565 O ASP A 40 -1.840 -5.824 4.645 1.00 0.00 O ATOM 566 CB ASP A 40 -2.792 -8.326 3.435 1.00 0.00 C ATOM 567 CG ASP A 40 -1.824 -9.278 4.132 1.00 0.00 C ATOM 568 OD1 ASP A 40 -0.765 -8.830 4.624 1.00 0.00 O ATOM 569 OD2 ASP A 40 -2.135 -10.487 4.218 1.00 0.00 O ATOM 0 H ASP A 40 -5.229 -7.177 3.263 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.390 -7.918 5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.493 -8.893 2.823 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.243 -7.666 2.763 1.00 0.00 H new ATOM 574 N ILE A 41 -3.948 -5.073 4.707 1.00 0.00 N ATOM 575 CA ILE A 41 -3.639 -3.644 4.830 1.00 0.00 C ATOM 576 C ILE A 41 -2.524 -3.335 5.845 1.00 0.00 C ATOM 577 O ILE A 41 -1.712 -2.437 5.618 1.00 0.00 O ATOM 578 CB ILE A 41 -4.939 -2.868 5.164 1.00 0.00 C ATOM 579 CG1 ILE A 41 -4.687 -1.342 5.126 1.00 0.00 C ATOM 580 CG2 ILE A 41 -5.538 -3.313 6.520 1.00 0.00 C ATOM 581 CD1 ILE A 41 -5.962 -0.494 5.214 1.00 0.00 C ATOM 0 H ILE A 41 -4.951 -5.259 4.709 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.245 -3.313 3.869 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.678 -3.107 4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.027 -1.073 5.951 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.162 -1.094 4.204 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.448 -2.747 6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.773 -4.377 6.482 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.815 -3.129 7.315 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.699 0.563 5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.616 -0.732 4.375 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.479 -0.710 6.149 1.00 0.00 H new ATOM 593 N PHE A 42 -2.467 -4.078 6.953 1.00 0.00 N ATOM 594 CA PHE A 42 -1.493 -3.893 8.014 1.00 0.00 C ATOM 595 C PHE A 42 -0.044 -4.024 7.542 1.00 0.00 C ATOM 596 O PHE A 42 0.834 -3.461 8.195 1.00 0.00 O ATOM 597 CB PHE A 42 -1.783 -4.860 9.168 1.00 0.00 C ATOM 598 CG PHE A 42 -3.217 -4.857 9.672 1.00 0.00 C ATOM 599 CD1 PHE A 42 -3.615 -3.975 10.695 1.00 0.00 C ATOM 600 CD2 PHE A 42 -4.163 -5.738 9.113 1.00 0.00 C ATOM 601 CE1 PHE A 42 -4.953 -3.950 11.131 1.00 0.00 C ATOM 602 CE2 PHE A 42 -5.497 -5.720 9.553 1.00 0.00 C ATOM 603 CZ PHE A 42 -5.897 -4.821 10.557 1.00 0.00 C ATOM 0 H PHE A 42 -3.117 -4.843 7.135 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.599 -2.866 8.363 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.530 -5.870 8.846 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.122 -4.616 10.000 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.890 -3.314 11.147 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.861 -6.431 8.342 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.255 -3.262 11.907 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.217 -6.398 9.119 1.00 0.00 H new ATOM 0 HZ PHE A 42 -6.925 -4.799 10.887 1.00 0.00 H new ATOM 613 N ASN A 43 0.248 -4.722 6.437 1.00 0.00 N ATOM 614 CA ASN A 43 1.627 -4.844 5.961 1.00 0.00 C ATOM 615 C ASN A 43 2.079 -3.586 5.231 1.00 0.00 C ATOM 616 O ASN A 43 3.260 -3.231 5.314 1.00 0.00 O ATOM 617 CB ASN A 43 1.831 -6.105 5.117 1.00 0.00 C ATOM 618 CG ASN A 43 1.457 -6.012 3.646 1.00 0.00 C ATOM 619 OD1 ASN A 43 2.082 -5.308 2.859 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.489 -6.787 3.232 1.00 0.00 N ATOM 0 H ASN A 43 -0.444 -5.204 5.864 1.00 0.00 H new ATOM 0 HA ASN A 43 2.264 -4.951 6.839 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.880 -6.392 5.183 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.251 -6.912 5.565 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.244 -6.812 2.242 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.021 -7.366 3.899 1.00 0.00 H new ATOM 627 N LEU A 44 1.159 -2.903 4.535 1.00 0.00 N ATOM 628 CA LEU A 44 1.459 -1.669 3.808 1.00 0.00 C ATOM 629 C LEU A 44 1.904 -0.605 4.803 1.00 0.00 C ATOM 630 O LEU A 44 2.731 0.247 4.481 1.00 0.00 O ATOM 631 CB LEU A 44 0.210 -1.130 3.086 1.00 0.00 C ATOM 632 CG LEU A 44 -0.211 -1.861 1.803 1.00 0.00 C ATOM 633 CD1 LEU A 44 -1.598 -1.338 1.410 1.00 0.00 C ATOM 634 CD2 LEU A 44 0.775 -1.601 0.658 1.00 0.00 C ATOM 0 H LEU A 44 0.184 -3.195 4.462 1.00 0.00 H new ATOM 0 HA LEU A 44 2.236 -1.889 3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.626 -1.159 3.785 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.384 -0.083 2.840 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.225 -2.936 1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.930 -1.837 0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.305 -1.542 2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.546 -0.263 1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.446 -2.134 -0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.815 -0.532 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.766 -1.952 0.945 1.00 0.00 H new ATOM 646 N VAL A 45 1.305 -0.626 5.993 1.00 0.00 N ATOM 647 CA VAL A 45 1.588 0.305 7.073 1.00 0.00 C ATOM 648 C VAL A 45 3.067 0.132 7.420 1.00 0.00 C ATOM 649 O VAL A 45 3.494 -0.958 7.790 1.00 0.00 O ATOM 650 CB VAL A 45 0.625 0.024 8.244 1.00 0.00 C ATOM 651 CG1 VAL A 45 0.953 0.831 9.502 1.00 0.00 C ATOM 652 CG2 VAL A 45 -0.828 0.310 7.839 1.00 0.00 C ATOM 0 H VAL A 45 0.590 -1.312 6.234 1.00 0.00 H new ATOM 0 HA VAL A 45 1.423 1.348 6.802 1.00 0.00 H new ATOM 0 HB VAL A 45 0.752 -1.032 8.481 1.00 0.00 H new ATOM 0 HG11 VAL A 45 0.238 0.587 10.288 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.960 0.586 9.839 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.894 1.896 9.277 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.488 0.104 8.682 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.926 1.356 7.549 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.104 -0.327 6.999 1.00 0.00 H new ATOM 662 N GLY A 46 3.868 1.180 7.235 1.00 0.00 N ATOM 663 CA GLY A 46 5.293 1.185 7.508 1.00 0.00 C ATOM 664 C GLY A 46 6.165 1.076 6.255 1.00 0.00 C ATOM 665 O GLY A 46 7.390 1.144 6.387 1.00 0.00 O ATOM 0 H GLY A 46 3.527 2.073 6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.548 2.103 8.038 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.528 0.356 8.175 1.00 0.00 H new ATOM 669 N LYS A 47 5.614 0.853 5.056 1.00 0.00 N ATOM 670 CA LYS A 47 6.435 0.774 3.839 1.00 0.00 C ATOM 671 C LYS A 47 6.630 2.190 3.284 1.00 0.00 C ATOM 672 O LYS A 47 5.859 3.092 3.620 1.00 0.00 O ATOM 673 CB LYS A 47 5.775 -0.119 2.781 1.00 0.00 C ATOM 674 CG LYS A 47 5.576 -1.574 3.234 1.00 0.00 C ATOM 675 CD LYS A 47 5.036 -2.401 2.061 1.00 0.00 C ATOM 676 CE LYS A 47 4.501 -3.786 2.438 1.00 0.00 C ATOM 677 NZ LYS A 47 5.501 -4.768 2.901 1.00 0.00 N ATOM 0 H LYS A 47 4.614 0.725 4.901 1.00 0.00 H new ATOM 0 HA LYS A 47 7.399 0.332 4.090 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.807 0.304 2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.386 -0.110 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.521 -1.991 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.881 -1.614 4.073 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.237 -1.839 1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.831 -2.523 1.325 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.754 -3.663 3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.988 -4.202 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.027 -5.666 3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.204 -4.927 2.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.977 -4.404 3.751 1.00 0.00 H new ATOM 691 N LYS A 48 7.666 2.409 2.468 1.00 0.00 N ATOM 692 CA LYS A 48 7.941 3.714 1.863 1.00 0.00 C ATOM 693 C LYS A 48 7.325 3.714 0.471 1.00 0.00 C ATOM 694 O LYS A 48 7.470 2.719 -0.240 1.00 0.00 O ATOM 695 CB LYS A 48 9.455 3.967 1.772 1.00 0.00 C ATOM 696 CG LYS A 48 9.785 5.397 1.300 1.00 0.00 C ATOM 697 CD LYS A 48 11.283 5.614 1.039 1.00 0.00 C ATOM 698 CE LYS A 48 12.120 5.681 2.319 1.00 0.00 C ATOM 699 NZ LYS A 48 13.523 6.013 2.003 1.00 0.00 N ATOM 0 H LYS A 48 8.337 1.686 2.209 1.00 0.00 H new ATOM 0 HA LYS A 48 7.513 4.508 2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.908 3.796 2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.900 3.248 1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.229 5.609 0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.446 6.109 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.656 4.804 0.412 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.416 6.539 0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.706 6.431 2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.075 4.725 2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 14.077 6.054 2.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.920 5.283 1.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.562 6.936 1.526 1.00 0.00 H new ATOM 713 N VAL A 49 6.635 4.785 0.088 1.00 0.00 N ATOM 714 CA VAL A 49 6.034 4.866 -1.240 1.00 0.00 C ATOM 715 C VAL A 49 7.105 5.193 -2.282 1.00 0.00 C ATOM 716 O VAL A 49 7.977 6.030 -2.029 1.00 0.00 O ATOM 717 CB VAL A 49 4.904 5.907 -1.296 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.664 5.327 -0.615 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.246 7.243 -0.628 1.00 0.00 C ATOM 0 H VAL A 49 6.479 5.605 0.675 1.00 0.00 H new ATOM 0 HA VAL A 49 5.595 3.894 -1.464 1.00 0.00 H new ATOM 0 HB VAL A 49 4.735 6.119 -2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.855 6.057 -0.649 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.355 4.419 -1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.896 5.090 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.396 7.920 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.474 7.076 0.425 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.112 7.685 -1.121 1.00 0.00 H new ATOM 729 N LEU A 50 7.008 4.544 -3.442 1.00 0.00 N ATOM 730 CA LEU A 50 7.911 4.709 -4.580 1.00 0.00 C ATOM 731 C LEU A 50 7.505 5.882 -5.469 1.00 0.00 C ATOM 732 O LEU A 50 8.327 6.326 -6.269 1.00 0.00 O ATOM 733 CB LEU A 50 7.878 3.436 -5.453 1.00 0.00 C ATOM 734 CG LEU A 50 8.748 2.296 -4.902 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.355 0.958 -5.533 1.00 0.00 C ATOM 736 CD2 LEU A 50 10.235 2.554 -5.172 1.00 0.00 C ATOM 0 H LEU A 50 6.270 3.863 -3.621 1.00 0.00 H new ATOM 0 HA LEU A 50 8.905 4.895 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.848 3.089 -5.538 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.214 3.686 -6.459 1.00 0.00 H new ATOM 0 HG LEU A 50 8.581 2.255 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.984 0.166 -5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.310 0.742 -5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.490 1.012 -6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.826 1.731 -4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.402 2.630 -6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.536 3.485 -4.691 1.00 0.00 H new ATOM 748 N VAL A 51 6.267 6.372 -5.352 1.00 0.00 N ATOM 749 CA VAL A 51 5.727 7.470 -6.147 1.00 0.00 C ATOM 750 C VAL A 51 4.731 8.290 -5.325 1.00 0.00 C ATOM 751 O VAL A 51 4.279 7.848 -4.265 1.00 0.00 O ATOM 752 CB VAL A 51 5.019 6.898 -7.400 1.00 0.00 C ATOM 753 CG1 VAL A 51 5.998 6.262 -8.393 1.00 0.00 C ATOM 754 CG2 VAL A 51 3.931 5.865 -7.058 1.00 0.00 C ATOM 0 H VAL A 51 5.595 6.001 -4.680 1.00 0.00 H new ATOM 0 HA VAL A 51 6.547 8.121 -6.450 1.00 0.00 H new ATOM 0 HB VAL A 51 4.549 7.765 -7.864 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.447 5.878 -9.252 1.00 0.00 H new ATOM 0 HG12 VAL A 51 6.715 7.012 -8.728 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.529 5.444 -7.907 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.472 5.502 -7.978 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.379 5.029 -6.521 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.170 6.332 -6.433 1.00 0.00 H new ATOM 764 N THR A 52 4.417 9.501 -5.790 1.00 0.00 N ATOM 765 CA THR A 52 3.457 10.381 -5.144 1.00 0.00 C ATOM 766 C THR A 52 2.086 9.841 -5.549 1.00 0.00 C ATOM 767 O THR A 52 1.809 9.699 -6.741 1.00 0.00 O ATOM 768 CB THR A 52 3.678 11.840 -5.590 1.00 0.00 C ATOM 769 OG1 THR A 52 4.902 12.301 -5.045 1.00 0.00 O ATOM 770 CG2 THR A 52 2.551 12.791 -5.154 1.00 0.00 C ATOM 0 H THR A 52 4.830 9.897 -6.635 1.00 0.00 H new ATOM 0 HA THR A 52 3.559 10.394 -4.059 1.00 0.00 H new ATOM 0 HB THR A 52 3.692 11.843 -6.680 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.055 13.228 -5.323 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.772 13.800 -5.501 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.607 12.458 -5.584 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.474 12.790 -4.067 1.00 0.00 H new ATOM 778 N VAL A 53 1.268 9.495 -4.568 1.00 0.00 N ATOM 779 CA VAL A 53 -0.078 8.969 -4.748 1.00 0.00 C ATOM 780 C VAL A 53 -1.031 10.097 -4.353 1.00 0.00 C ATOM 781 O VAL A 53 -0.763 10.811 -3.386 1.00 0.00 O ATOM 782 CB VAL A 53 -0.225 7.716 -3.869 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.641 7.163 -3.870 1.00 0.00 C ATOM 784 CG2 VAL A 53 0.730 6.588 -4.305 1.00 0.00 C ATOM 0 H VAL A 53 1.533 9.576 -3.586 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.298 8.664 -5.771 1.00 0.00 H new ATOM 0 HB VAL A 53 0.029 8.047 -2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.687 6.279 -3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.327 7.920 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.925 6.893 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.592 5.723 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.514 6.307 -5.336 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.761 6.935 -4.232 1.00 0.00 H new ATOM 794 N GLU A 54 -2.122 10.293 -5.091 1.00 0.00 N ATOM 795 CA GLU A 54 -3.079 11.350 -4.787 1.00 0.00 C ATOM 796 C GLU A 54 -4.125 10.906 -3.763 1.00 0.00 C ATOM 797 O GLU A 54 -4.112 9.784 -3.261 1.00 0.00 O ATOM 798 CB GLU A 54 -3.674 11.922 -6.080 1.00 0.00 C ATOM 799 CG GLU A 54 -2.576 12.609 -6.917 1.00 0.00 C ATOM 800 CD GLU A 54 -3.107 13.607 -7.952 1.00 0.00 C ATOM 801 OE1 GLU A 54 -4.306 13.973 -7.909 1.00 0.00 O ATOM 802 OE2 GLU A 54 -2.296 14.122 -8.758 1.00 0.00 O ATOM 0 H GLU A 54 -2.364 9.730 -5.906 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.550 12.169 -4.300 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.136 11.123 -6.660 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.460 12.638 -5.841 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.894 13.129 -6.244 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.995 11.844 -7.432 1.00 0.00 H new ATOM 809 N GLU A 55 -4.990 11.834 -3.370 1.00 0.00 N ATOM 810 CA GLU A 55 -6.035 11.596 -2.395 1.00 0.00 C ATOM 811 C GLU A 55 -7.120 10.708 -2.996 1.00 0.00 C ATOM 812 O GLU A 55 -7.639 10.986 -4.084 1.00 0.00 O ATOM 813 CB GLU A 55 -6.561 12.956 -1.938 1.00 0.00 C ATOM 814 CG GLU A 55 -7.625 12.861 -0.845 1.00 0.00 C ATOM 815 CD GLU A 55 -7.745 14.221 -0.168 1.00 0.00 C ATOM 816 OE1 GLU A 55 -6.845 14.567 0.630 1.00 0.00 O ATOM 817 OE2 GLU A 55 -8.680 14.979 -0.528 1.00 0.00 O ATOM 0 H GLU A 55 -4.980 12.788 -3.730 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.656 11.061 -1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.727 13.555 -1.572 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.979 13.482 -2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.583 12.565 -1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.352 12.098 -0.116 1.00 0.00 H new ATOM 824 N ASP A 56 -7.514 9.680 -2.244 1.00 0.00 N ATOM 825 CA ASP A 56 -8.519 8.682 -2.603 1.00 0.00 C ATOM 826 C ASP A 56 -8.001 7.798 -3.759 1.00 0.00 C ATOM 827 O ASP A 56 -8.769 7.031 -4.345 1.00 0.00 O ATOM 828 CB ASP A 56 -9.904 9.334 -2.850 1.00 0.00 C ATOM 829 CG ASP A 56 -10.935 9.102 -1.748 1.00 0.00 C ATOM 830 OD1 ASP A 56 -10.624 9.149 -0.534 1.00 0.00 O ATOM 831 OD2 ASP A 56 -12.119 8.915 -2.109 1.00 0.00 O ATOM 0 H ASP A 56 -7.119 9.513 -1.319 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.684 8.008 -1.763 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.765 10.408 -2.976 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.306 8.952 -3.788 1.00 0.00 H new ATOM 836 N ASP A 57 -6.713 7.902 -4.125 1.00 0.00 N ATOM 837 CA ASP A 57 -6.087 7.122 -5.198 1.00 0.00 C ATOM 838 C ASP A 57 -5.886 5.675 -4.728 1.00 0.00 C ATOM 839 O ASP A 57 -5.743 5.401 -3.534 1.00 0.00 O ATOM 840 CB ASP A 57 -4.741 7.727 -5.603 1.00 0.00 C ATOM 841 CG ASP A 57 -4.228 7.266 -6.970 1.00 0.00 C ATOM 842 OD1 ASP A 57 -5.025 6.740 -7.785 1.00 0.00 O ATOM 843 OD2 ASP A 57 -3.017 7.439 -7.248 1.00 0.00 O ATOM 0 H ASP A 57 -6.066 8.546 -3.671 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.744 7.140 -6.068 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.832 8.813 -5.610 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.999 7.473 -4.845 1.00 0.00 H new ATOM 848 N THR A 58 -5.856 4.735 -5.658 1.00 0.00 N ATOM 849 CA THR A 58 -5.726 3.311 -5.399 1.00 0.00 C ATOM 850 C THR A 58 -4.290 2.922 -5.092 1.00 0.00 C ATOM 851 O THR A 58 -3.367 3.284 -5.826 1.00 0.00 O ATOM 852 CB THR A 58 -6.296 2.535 -6.597 1.00 0.00 C ATOM 853 OG1 THR A 58 -7.587 3.019 -6.915 1.00 0.00 O ATOM 854 CG2 THR A 58 -6.415 1.039 -6.306 1.00 0.00 C ATOM 0 H THR A 58 -5.924 4.951 -6.652 1.00 0.00 H new ATOM 0 HA THR A 58 -6.298 3.053 -4.508 1.00 0.00 H new ATOM 0 HB THR A 58 -5.606 2.682 -7.428 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.944 2.521 -7.680 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.822 0.530 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.430 0.634 -6.076 1.00 0.00 H new ATOM 0 HG23 THR A 58 -7.078 0.886 -5.455 1.00 0.00 H new ATOM 862 N ILE A 59 -4.094 2.193 -3.991 1.00 0.00 N ATOM 863 CA ILE A 59 -2.768 1.741 -3.602 1.00 0.00 C ATOM 864 C ILE A 59 -2.547 0.368 -4.251 1.00 0.00 C ATOM 865 O ILE A 59 -3.499 -0.399 -4.419 1.00 0.00 O ATOM 866 CB ILE A 59 -2.664 1.664 -2.056 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.842 3.044 -1.383 1.00 0.00 C ATOM 868 CG2 ILE A 59 -1.354 1.012 -1.566 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.619 3.959 -1.461 1.00 0.00 C ATOM 0 H ILE A 59 -4.840 1.906 -3.357 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.999 2.436 -3.938 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.490 1.020 -1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.688 3.552 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.097 2.891 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.344 0.989 -0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.288 -0.006 -1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.503 1.591 -1.924 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.839 4.903 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.773 3.478 -0.971 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.373 4.149 -2.506 1.00 0.00 H new ATOM 881 N MET A 60 -1.304 0.039 -4.608 1.00 0.00 N ATOM 882 CA MET A 60 -0.919 -1.237 -5.207 1.00 0.00 C ATOM 883 C MET A 60 0.441 -1.641 -4.639 1.00 0.00 C ATOM 884 O MET A 60 1.154 -0.814 -4.061 1.00 0.00 O ATOM 885 CB MET A 60 -0.857 -1.161 -6.742 1.00 0.00 C ATOM 886 CG MET A 60 -2.190 -0.778 -7.378 1.00 0.00 C ATOM 887 SD MET A 60 -2.270 -1.199 -9.137 1.00 0.00 S ATOM 888 CE MET A 60 -2.934 -2.877 -8.996 1.00 0.00 C ATOM 0 H MET A 60 -0.515 0.673 -4.484 1.00 0.00 H new ATOM 0 HA MET A 60 -1.675 -1.983 -4.962 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.100 -0.433 -7.033 1.00 0.00 H new ATOM 0 HB3 MET A 60 -0.538 -2.127 -7.135 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.999 -1.284 -6.850 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.351 0.293 -7.257 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.054 -3.306 -9.991 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.247 -3.493 -8.416 1.00 0.00 H new ATOM 0 HE3 MET A 60 -3.902 -2.844 -8.496 1.00 0.00 H new ATOM 898 N GLU A 61 0.804 -2.913 -4.797 1.00 0.00 N ATOM 899 CA GLU A 61 2.070 -3.470 -4.322 1.00 0.00 C ATOM 900 C GLU A 61 3.257 -2.840 -5.055 1.00 0.00 C ATOM 901 O GLU A 61 4.351 -2.744 -4.506 1.00 0.00 O ATOM 902 CB GLU A 61 2.091 -5.008 -4.455 1.00 0.00 C ATOM 903 CG GLU A 61 2.025 -5.590 -5.880 1.00 0.00 C ATOM 904 CD GLU A 61 0.601 -5.571 -6.429 1.00 0.00 C ATOM 905 OE1 GLU A 61 0.191 -4.533 -6.996 1.00 0.00 O ATOM 906 OE2 GLU A 61 -0.114 -6.577 -6.231 1.00 0.00 O ATOM 0 H GLU A 61 0.214 -3.599 -5.268 1.00 0.00 H new ATOM 0 HA GLU A 61 2.161 -3.228 -3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.001 -5.376 -3.981 1.00 0.00 H new ATOM 0 HB3 GLU A 61 1.251 -5.408 -3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 61 2.677 -5.016 -6.539 1.00 0.00 H new ATOM 0 HG3 GLU A 61 2.399 -6.614 -5.873 1.00 0.00 H new ATOM 913 N GLU A 62 3.030 -2.364 -6.280 1.00 0.00 N ATOM 914 CA GLU A 62 4.056 -1.743 -7.107 1.00 0.00 C ATOM 915 C GLU A 62 4.434 -0.347 -6.609 1.00 0.00 C ATOM 916 O GLU A 62 5.441 0.202 -7.048 1.00 0.00 O ATOM 917 CB GLU A 62 3.554 -1.572 -8.556 1.00 0.00 C ATOM 918 CG GLU A 62 2.561 -2.617 -9.069 1.00 0.00 C ATOM 919 CD GLU A 62 2.465 -2.580 -10.594 1.00 0.00 C ATOM 920 OE1 GLU A 62 1.855 -1.636 -11.157 1.00 0.00 O ATOM 921 OE2 GLU A 62 3.067 -3.484 -11.229 1.00 0.00 O ATOM 0 H GLU A 62 2.115 -2.401 -6.728 1.00 0.00 H new ATOM 0 HA GLU A 62 4.922 -2.404 -7.056 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.088 -0.590 -8.641 1.00 0.00 H new ATOM 0 HB3 GLU A 62 4.420 -1.572 -9.218 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.873 -3.610 -8.745 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.578 -2.434 -8.635 1.00 0.00 H new ATOM 928 N LEU A 63 3.632 0.257 -5.730 1.00 0.00 N ATOM 929 CA LEU A 63 3.873 1.607 -5.231 1.00 0.00 C ATOM 930 C LEU A 63 4.648 1.636 -3.916 1.00 0.00 C ATOM 931 O LEU A 63 4.797 2.720 -3.355 1.00 0.00 O ATOM 932 CB LEU A 63 2.535 2.365 -5.081 1.00 0.00 C ATOM 933 CG LEU A 63 1.507 2.188 -6.218 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.302 3.101 -5.974 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.059 2.450 -7.625 1.00 0.00 C ATOM 0 H LEU A 63 2.795 -0.180 -5.345 1.00 0.00 H new ATOM 0 HA LEU A 63 4.501 2.105 -5.970 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.068 2.050 -4.148 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.755 3.428 -4.984 1.00 0.00 H new ATOM 0 HG LEU A 63 1.222 1.136 -6.193 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.421 2.972 -6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.164 2.842 -5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.632 4.139 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.268 2.302 -8.360 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.425 3.475 -7.687 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.877 1.759 -7.829 1.00 0.00 H new ATOM 947 N VAL A 64 5.148 0.505 -3.406 1.00 0.00 N ATOM 948 CA VAL A 64 5.876 0.450 -2.137 1.00 0.00 C ATOM 949 C VAL A 64 7.234 -0.250 -2.267 1.00 0.00 C ATOM 950 O VAL A 64 7.334 -1.383 -2.732 1.00 0.00 O ATOM 951 CB VAL A 64 4.978 -0.171 -1.043 1.00 0.00 C ATOM 952 CG1 VAL A 64 3.996 0.873 -0.490 1.00 0.00 C ATOM 953 CG2 VAL A 64 4.166 -1.390 -1.511 1.00 0.00 C ATOM 0 H VAL A 64 5.058 -0.401 -3.865 1.00 0.00 H new ATOM 0 HA VAL A 64 6.115 1.469 -1.834 1.00 0.00 H new ATOM 0 HB VAL A 64 5.670 -0.512 -0.273 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.373 0.415 0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.554 1.704 -0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.363 1.241 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.563 -1.765 -0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.512 -1.098 -2.333 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.846 -2.172 -1.848 1.00 0.00 H new ATOM 963 N ASP A 65 8.295 0.440 -1.848 1.00 0.00 N ATOM 964 CA ASP A 65 9.680 -0.026 -1.869 1.00 0.00 C ATOM 965 C ASP A 65 9.870 -1.031 -0.742 1.00 0.00 C ATOM 966 O ASP A 65 9.927 -0.635 0.428 1.00 0.00 O ATOM 967 CB ASP A 65 10.620 1.162 -1.645 1.00 0.00 C ATOM 968 CG ASP A 65 12.106 0.800 -1.749 1.00 0.00 C ATOM 969 OD1 ASP A 65 12.500 -0.375 -1.553 1.00 0.00 O ATOM 970 OD2 ASP A 65 12.913 1.743 -1.907 1.00 0.00 O ATOM 0 H ASP A 65 8.207 1.382 -1.467 1.00 0.00 H new ATOM 0 HA ASP A 65 9.903 -0.489 -2.830 1.00 0.00 H new ATOM 0 HB2 ASP A 65 10.392 1.937 -2.376 1.00 0.00 H new ATOM 0 HB3 ASP A 65 10.427 1.586 -0.660 1.00 0.00 H new