USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= 0.439 X(o=0.52,f=0.35) USER MOD Set 1.2: A 26 TYR OH : rot -177:sc= 0.0803 USER MOD Set 2.1: A 1 THR OG1 : rot 58:sc= 2.06 USER MOD Set 2.2: A 16 LYS NZ :NH3+ 173:sc= -0.546 (180deg=-1.76) USER MOD Single : A 1 THR N :NH3+ -167:sc= 0.139 (180deg=-0.0551) USER MOD Single : A 5 THR OG1 : rot 27:sc= 0.102 USER MOD Single : A 6 MET CE :methyl -155:sc= -0.174 (180deg=-0.753) USER MOD Single : A 9 ASN : amide:sc= -0.0486 K(o=-0.049,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.478 K(o=-0.48,f=-3.5!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -176:sc= 0.91 USER MOD Single : A 28 SER OG : rot 24:sc= 0.183 USER MOD Single : A 30 THR OG1 : rot 176:sc= 1.2 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 55:sc= -0.925! USER MOD Single : A 44 THR OG1 : rot -44:sc= -0.0216! USER MOD Single : A 47 TYR OH : rot 17:sc= 0.0271 USER MOD Single : A 51 LYS NZ :NH3+ 167:sc= 2.02 (180deg=1.73) USER MOD Single : A 52 LYS NZ :NH3+ 153:sc= -1.2! (180deg=-1.97!) USER MOD Single : A 53 TYR OH : rot 151:sc= 1.06 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.513 9.173 6.275 1.00 0.00 N ATOM 2 CA THR A 1 3.302 8.524 7.551 1.00 0.00 C ATOM 3 C THR A 1 3.971 7.171 7.401 1.00 0.00 C ATOM 4 O THR A 1 4.683 6.992 6.420 1.00 0.00 O ATOM 5 CB THR A 1 1.778 8.428 7.729 1.00 0.00 C ATOM 6 OG1 THR A 1 1.162 8.213 6.457 1.00 0.00 O ATOM 7 CG2 THR A 1 1.244 9.743 8.312 1.00 0.00 C ATOM 0 H1 THR A 1 3.282 10.184 6.357 1.00 0.00 H new ATOM 0 H2 THR A 1 4.508 9.067 5.992 1.00 0.00 H new ATOM 0 H3 THR A 1 2.901 8.735 5.557 1.00 0.00 H new ATOM 0 HA THR A 1 3.710 9.034 8.423 1.00 0.00 H new ATOM 0 HB THR A 1 1.550 7.601 8.402 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.519 7.394 6.055 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.164 9.673 8.437 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.710 9.928 9.280 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.478 10.563 7.634 1.00 0.00 H new ATOM 17 N ALA A 2 3.675 6.266 8.353 1.00 0.00 N ATOM 18 CA ALA A 2 4.173 4.902 8.300 1.00 0.00 C ATOM 19 C ALA A 2 5.696 4.850 8.512 1.00 0.00 C ATOM 20 O ALA A 2 6.289 5.750 9.088 1.00 0.00 O ATOM 21 CB ALA A 2 3.696 4.218 7.017 1.00 0.00 C ATOM 0 H ALA A 2 3.091 6.467 9.165 1.00 0.00 H new ATOM 0 HA ALA A 2 3.755 4.331 9.129 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.075 3.196 6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.606 4.202 6.997 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.067 4.768 6.152 1.00 0.00 H new ATOM 27 N LEU A 3 6.270 3.725 8.047 1.00 0.00 N ATOM 28 CA LEU A 3 7.664 3.405 8.348 1.00 0.00 C ATOM 29 C LEU A 3 8.654 3.656 7.164 1.00 0.00 C ATOM 30 O LEU A 3 9.582 2.878 6.988 1.00 0.00 O ATOM 31 CB LEU A 3 7.704 1.898 8.716 1.00 0.00 C ATOM 32 CG LEU A 3 6.460 1.239 9.347 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.770 -0.219 9.689 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.869 1.917 10.569 1.00 0.00 C ATOM 0 H LEU A 3 5.791 3.034 7.469 1.00 0.00 H new ATOM 0 HA LEU A 3 7.991 4.062 9.154 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.941 1.346 7.807 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.536 1.751 9.404 1.00 0.00 H new ATOM 0 HG LEU A 3 5.693 1.337 8.579 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.890 -0.683 10.135 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.042 -0.756 8.780 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.599 -0.259 10.396 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.001 1.354 10.913 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.616 1.953 11.362 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.565 2.931 10.311 1.00 0.00 H new ATOM 46 N PHE A 4 8.399 4.721 6.350 1.00 0.00 N ATOM 47 CA PHE A 4 9.202 4.993 5.101 1.00 0.00 C ATOM 48 C PHE A 4 8.956 3.847 4.090 1.00 0.00 C ATOM 49 O PHE A 4 8.794 2.707 4.479 1.00 0.00 O ATOM 50 CB PHE A 4 10.719 5.132 5.369 1.00 0.00 C ATOM 51 CG PHE A 4 11.003 6.196 6.395 1.00 0.00 C ATOM 52 CD1 PHE A 4 10.949 7.543 6.049 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.322 5.849 7.703 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.207 8.526 6.996 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.584 6.828 8.652 1.00 0.00 C ATOM 56 CZ PHE A 4 11.525 8.169 8.299 1.00 0.00 C ATOM 0 H PHE A 4 7.658 5.400 6.525 1.00 0.00 H new ATOM 0 HA PHE A 4 8.868 5.950 4.701 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.118 4.178 5.713 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.233 5.375 4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.704 7.826 5.036 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.366 4.807 7.984 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.160 9.569 6.718 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.834 6.546 9.664 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.726 8.932 9.036 1.00 0.00 H new ATOM 66 N THR A 5 8.884 4.182 2.790 1.00 0.00 N ATOM 67 CA THR A 5 8.429 3.192 1.804 1.00 0.00 C ATOM 68 C THR A 5 9.562 2.549 1.009 1.00 0.00 C ATOM 69 O THR A 5 10.529 3.206 0.641 1.00 0.00 O ATOM 70 CB THR A 5 7.598 3.948 0.755 1.00 0.00 C ATOM 71 OG1 THR A 5 8.370 5.014 0.227 1.00 0.00 O ATOM 72 CG2 THR A 5 6.383 4.614 1.387 1.00 0.00 C ATOM 0 H THR A 5 9.126 5.097 2.409 1.00 0.00 H new ATOM 0 HA THR A 5 7.897 2.418 2.358 1.00 0.00 H new ATOM 0 HB THR A 5 7.299 3.222 -0.001 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.322 4.791 0.290 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.816 5.140 0.619 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.751 3.855 1.849 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.711 5.324 2.146 1.00 0.00 H new ATOM 80 N MET A 6 9.329 1.258 0.703 1.00 0.00 N ATOM 81 CA MET A 6 10.226 0.527 -0.182 1.00 0.00 C ATOM 82 C MET A 6 9.527 0.488 -1.546 1.00 0.00 C ATOM 83 O MET A 6 8.332 0.229 -1.620 1.00 0.00 O ATOM 84 CB MET A 6 10.438 -0.904 0.344 1.00 0.00 C ATOM 85 CG MET A 6 10.942 -0.987 1.794 1.00 0.00 C ATOM 86 SD MET A 6 11.515 -2.658 2.162 1.00 0.00 S ATOM 87 CE MET A 6 10.009 -3.337 2.883 1.00 0.00 C ATOM 0 H MET A 6 8.539 0.717 1.054 1.00 0.00 H new ATOM 0 HA MET A 6 11.205 1.002 -0.244 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.496 -1.447 0.269 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.152 -1.413 -0.304 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.753 -0.275 1.946 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.142 -0.710 2.481 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.264 -4.159 3.552 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.492 -2.559 3.445 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.359 -3.704 2.089 1.00 0.00 H new ATOM 97 N GLY A 7 10.316 0.777 -2.605 1.00 0.00 N ATOM 98 CA GLY A 7 9.768 0.804 -3.963 1.00 0.00 C ATOM 99 C GLY A 7 8.490 1.658 -4.012 1.00 0.00 C ATOM 100 O GLY A 7 8.437 2.747 -3.456 1.00 0.00 O ATOM 0 H GLY A 7 11.312 0.989 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.509 1.208 -4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.547 -0.211 -4.292 1.00 0.00 H new ATOM 104 N GLY A 8 7.458 1.055 -4.636 1.00 0.00 N ATOM 105 CA GLY A 8 6.147 1.717 -4.630 1.00 0.00 C ATOM 106 C GLY A 8 5.941 2.627 -5.842 1.00 0.00 C ATOM 107 O GLY A 8 6.851 2.884 -6.621 1.00 0.00 O ATOM 0 H GLY A 8 7.502 0.160 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.362 0.961 -4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.045 2.305 -3.718 1.00 0.00 H new ATOM 111 N ASN A 9 4.682 3.104 -5.925 1.00 0.00 N ATOM 112 CA ASN A 9 4.255 4.074 -6.926 1.00 0.00 C ATOM 113 C ASN A 9 3.778 5.321 -6.132 1.00 0.00 C ATOM 114 O ASN A 9 4.572 5.912 -5.409 1.00 0.00 O ATOM 115 CB ASN A 9 3.328 3.412 -7.992 1.00 0.00 C ATOM 116 CG ASN A 9 1.931 2.917 -7.549 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.419 3.288 -6.508 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.297 2.109 -8.412 1.00 0.00 N ATOM 0 H ASN A 9 3.936 2.818 -5.290 1.00 0.00 H new ATOM 0 HA ASN A 9 5.038 4.443 -7.588 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.185 4.131 -8.799 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.863 2.561 -8.414 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.352 1.784 -8.206 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.759 1.820 -9.274 1.00 0.00 H new ATOM 125 N ALA A 10 2.492 5.704 -6.268 1.00 0.00 N ATOM 126 CA ALA A 10 1.907 6.813 -5.473 1.00 0.00 C ATOM 127 C ALA A 10 2.718 8.113 -5.527 1.00 0.00 C ATOM 128 O ALA A 10 2.696 8.914 -4.602 1.00 0.00 O ATOM 129 CB ALA A 10 1.778 6.372 -4.005 1.00 0.00 C ATOM 0 H ALA A 10 1.838 5.266 -6.917 1.00 0.00 H new ATOM 0 HA ALA A 10 0.935 7.028 -5.917 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.349 7.184 -3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.130 5.498 -3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.764 6.122 -3.612 1.00 0.00 H new ATOM 135 N GLU A 11 3.453 8.256 -6.641 1.00 0.00 N ATOM 136 CA GLU A 11 4.265 9.436 -6.879 1.00 0.00 C ATOM 137 C GLU A 11 5.249 9.725 -5.712 1.00 0.00 C ATOM 138 O GLU A 11 5.616 10.864 -5.456 1.00 0.00 O ATOM 139 CB GLU A 11 3.338 10.620 -7.224 1.00 0.00 C ATOM 140 CG GLU A 11 2.496 10.403 -8.504 1.00 0.00 C ATOM 141 CD GLU A 11 1.421 9.305 -8.383 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.364 9.535 -7.801 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.611 8.194 -8.880 1.00 0.00 O ATOM 0 H GLU A 11 3.494 7.561 -7.387 1.00 0.00 H new ATOM 0 HA GLU A 11 4.917 9.262 -7.735 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.666 10.800 -6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.943 11.519 -7.346 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.010 11.342 -8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.166 10.149 -9.326 1.00 0.00 H new ATOM 150 N GLY A 12 5.668 8.623 -5.042 1.00 0.00 N ATOM 151 CA GLY A 12 6.642 8.733 -3.946 1.00 0.00 C ATOM 152 C GLY A 12 5.986 9.034 -2.581 1.00 0.00 C ATOM 153 O GLY A 12 6.688 9.244 -1.600 1.00 0.00 O ATOM 0 H GLY A 12 5.352 7.674 -5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.206 7.803 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.357 9.522 -4.181 1.00 0.00 H new ATOM 157 N GLN A 13 4.634 9.058 -2.536 1.00 0.00 N ATOM 158 CA GLN A 13 3.972 9.334 -1.260 1.00 0.00 C ATOM 159 C GLN A 13 4.255 8.198 -0.240 1.00 0.00 C ATOM 160 O GLN A 13 4.379 7.036 -0.606 1.00 0.00 O ATOM 161 CB GLN A 13 2.452 9.505 -1.455 1.00 0.00 C ATOM 162 CG GLN A 13 2.061 10.821 -2.163 1.00 0.00 C ATOM 163 CD GLN A 13 2.175 12.022 -1.209 1.00 0.00 C ATOM 164 OE1 GLN A 13 3.207 12.280 -0.610 1.00 0.00 O ATOM 165 NE2 GLN A 13 1.047 12.731 -1.083 1.00 0.00 N ATOM 0 H GLN A 13 4.014 8.897 -3.330 1.00 0.00 H new ATOM 0 HA GLN A 13 4.377 10.267 -0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.072 8.664 -2.035 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.963 9.467 -0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.706 10.977 -3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.040 10.746 -2.537 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.216 12.465 -1.611 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.018 13.537 -0.459 1.00 0.00 H new ATOM 174 N PRO A 14 4.352 8.582 1.066 1.00 0.00 N ATOM 175 CA PRO A 14 4.656 7.636 2.135 1.00 0.00 C ATOM 176 C PRO A 14 3.452 6.725 2.457 1.00 0.00 C ATOM 177 O PRO A 14 2.310 7.157 2.359 1.00 0.00 O ATOM 178 CB PRO A 14 5.005 8.535 3.322 1.00 0.00 C ATOM 179 CG PRO A 14 4.208 9.823 3.084 1.00 0.00 C ATOM 180 CD PRO A 14 4.183 9.952 1.559 1.00 0.00 C ATOM 0 HA PRO A 14 5.461 6.952 1.868 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.729 8.068 4.267 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.076 8.735 3.366 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.202 9.754 3.497 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.687 10.683 3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.244 10.384 1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.982 10.602 1.204 1.00 0.00 H new ATOM 188 N CYS A 15 3.759 5.458 2.835 1.00 0.00 N ATOM 189 CA CYS A 15 2.698 4.487 3.135 1.00 0.00 C ATOM 190 C CYS A 15 1.659 5.073 4.122 1.00 0.00 C ATOM 191 O CYS A 15 1.933 5.925 4.975 1.00 0.00 O ATOM 192 CB CYS A 15 3.246 3.188 3.763 1.00 0.00 C ATOM 193 SG CYS A 15 4.112 1.977 2.719 1.00 0.00 S ATOM 0 H CYS A 15 4.709 5.100 2.935 1.00 0.00 H new ATOM 0 HA CYS A 15 2.234 4.261 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.929 3.476 4.562 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.407 2.673 4.231 1.00 0.00 H new ATOM 198 N LYS A 16 0.438 4.543 3.914 1.00 0.00 N ATOM 199 CA LYS A 16 -0.718 4.953 4.675 1.00 0.00 C ATOM 200 C LYS A 16 -1.265 3.768 5.465 1.00 0.00 C ATOM 201 O LYS A 16 -1.534 2.693 4.947 1.00 0.00 O ATOM 202 CB LYS A 16 -1.789 5.458 3.692 1.00 0.00 C ATOM 203 CG LYS A 16 -2.903 6.324 4.339 1.00 0.00 C ATOM 204 CD LYS A 16 -2.310 7.600 4.955 1.00 0.00 C ATOM 205 CE LYS A 16 -2.108 7.573 6.474 1.00 0.00 C ATOM 206 NZ LYS A 16 -1.376 8.748 6.932 1.00 0.00 N ATOM 0 H LYS A 16 0.245 3.825 3.215 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.444 5.743 5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.301 6.041 2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.251 4.599 3.206 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.647 6.589 3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.418 5.748 5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.348 7.796 4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.963 8.438 4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.077 7.529 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.564 6.671 6.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.358 8.762 7.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.402 8.714 6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.846 9.608 6.582 1.00 0.00 H new ATOM 220 N PHE A 17 -1.417 4.076 6.756 1.00 0.00 N ATOM 221 CA PHE A 17 -2.027 3.198 7.732 1.00 0.00 C ATOM 222 C PHE A 17 -3.039 4.134 8.412 1.00 0.00 C ATOM 223 O PHE A 17 -2.669 5.267 8.717 1.00 0.00 O ATOM 224 CB PHE A 17 -0.996 2.702 8.777 1.00 0.00 C ATOM 225 CG PHE A 17 0.138 1.859 8.232 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.051 0.949 7.197 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.412 1.962 8.785 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.998 0.166 6.738 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.461 1.175 8.332 1.00 0.00 C ATOM 230 CZ PHE A 17 2.246 0.258 7.319 1.00 0.00 C ATOM 0 H PHE A 17 -1.109 4.965 7.150 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.457 2.300 7.288 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.570 3.570 9.280 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.524 2.122 9.534 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.027 0.851 6.745 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.587 2.669 9.583 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.837 -0.521 5.920 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.443 1.278 8.769 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.050 -0.382 6.985 1.00 0.00 H new ATOM 240 N PRO A 18 -4.304 3.687 8.616 1.00 0.00 N ATOM 241 CA PRO A 18 -4.900 2.477 8.046 1.00 0.00 C ATOM 242 C PRO A 18 -5.307 2.735 6.579 1.00 0.00 C ATOM 243 O PRO A 18 -5.855 3.786 6.273 1.00 0.00 O ATOM 244 CB PRO A 18 -6.188 2.296 8.868 1.00 0.00 C ATOM 245 CG PRO A 18 -6.576 3.710 9.306 1.00 0.00 C ATOM 246 CD PRO A 18 -5.242 4.451 9.438 1.00 0.00 C ATOM 0 HA PRO A 18 -4.223 1.623 8.072 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.976 1.837 8.272 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.020 1.648 9.728 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.225 4.189 8.572 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.118 3.698 10.251 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.326 5.480 9.089 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.914 4.492 10.477 1.00 0.00 H new ATOM 254 N PHE A 19 -5.039 1.748 5.701 1.00 0.00 N ATOM 255 CA PHE A 19 -5.489 1.858 4.311 1.00 0.00 C ATOM 256 C PHE A 19 -6.594 0.808 4.108 1.00 0.00 C ATOM 257 O PHE A 19 -6.529 -0.290 4.643 1.00 0.00 O ATOM 258 CB PHE A 19 -4.368 1.675 3.269 1.00 0.00 C ATOM 259 CG PHE A 19 -3.699 0.293 3.284 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.752 -0.128 4.239 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.036 -0.602 2.260 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.113 -1.355 4.117 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.399 -1.859 2.156 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.423 -2.210 3.072 1.00 0.00 C ATOM 0 H PHE A 19 -4.529 0.893 5.925 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.854 2.872 4.148 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.781 1.853 2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.605 2.435 3.438 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.520 0.512 5.077 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.793 -0.327 1.540 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.368 -1.645 4.843 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.672 -2.542 1.366 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.903 -3.151 2.972 1.00 0.00 H new ATOM 274 N ARG A 20 -7.616 1.204 3.332 1.00 0.00 N ATOM 275 CA ARG A 20 -8.752 0.328 3.054 1.00 0.00 C ATOM 276 C ARG A 20 -8.456 -0.415 1.751 1.00 0.00 C ATOM 277 O ARG A 20 -8.120 0.200 0.751 1.00 0.00 O ATOM 278 CB ARG A 20 -10.010 1.209 2.859 1.00 0.00 C ATOM 279 CG ARG A 20 -11.411 0.591 3.037 1.00 0.00 C ATOM 280 CD ARG A 20 -11.921 0.360 4.500 1.00 0.00 C ATOM 281 NE ARG A 20 -11.040 0.910 5.558 1.00 0.00 N ATOM 282 CZ ARG A 20 -10.885 2.230 5.801 1.00 0.00 C ATOM 283 NH1 ARG A 20 -11.443 3.154 5.028 1.00 0.00 N ATOM 284 NH2 ARG A 20 -10.132 2.597 6.826 1.00 0.00 N ATOM 0 H ARG A 20 -7.674 2.122 2.891 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.916 -0.378 3.869 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.933 2.045 3.554 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.963 1.625 1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.129 1.234 2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.423 -0.369 2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.910 0.808 4.600 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.038 -0.711 4.664 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.519 0.252 6.138 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.007 2.875 4.225 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.308 4.143 5.237 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.686 1.890 7.410 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.998 3.587 7.032 1.00 0.00 H new ATOM 298 N PHE A 21 -8.617 -1.738 1.800 1.00 0.00 N ATOM 299 CA PHE A 21 -8.473 -2.537 0.591 1.00 0.00 C ATOM 300 C PHE A 21 -9.552 -3.613 0.727 1.00 0.00 C ATOM 301 O PHE A 21 -9.802 -4.111 1.815 1.00 0.00 O ATOM 302 CB PHE A 21 -7.057 -3.105 0.508 1.00 0.00 C ATOM 303 CG PHE A 21 -6.946 -4.213 -0.503 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.274 -4.000 -1.831 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.510 -5.467 -0.117 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.106 -4.998 -2.782 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.350 -6.477 -1.053 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.631 -6.243 -2.392 1.00 0.00 C ATOM 0 H PHE A 21 -8.842 -2.265 2.644 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.604 -1.974 -0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.362 -2.307 0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.760 -3.479 1.488 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.668 -3.041 -2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.292 -5.661 0.923 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.343 -4.807 -3.818 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.005 -7.451 -0.739 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.481 -7.023 -3.124 1.00 0.00 H new ATOM 318 N GLN A 22 -10.223 -3.907 -0.391 1.00 0.00 N ATOM 319 CA GLN A 22 -11.350 -4.831 -0.387 1.00 0.00 C ATOM 320 C GLN A 22 -12.443 -4.380 0.629 1.00 0.00 C ATOM 321 O GLN A 22 -13.220 -5.190 1.116 1.00 0.00 O ATOM 322 CB GLN A 22 -10.931 -6.304 -0.095 1.00 0.00 C ATOM 323 CG GLN A 22 -9.884 -6.922 -1.054 1.00 0.00 C ATOM 324 CD GLN A 22 -9.241 -8.214 -0.502 1.00 0.00 C ATOM 325 OE1 GLN A 22 -9.225 -9.225 -1.189 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.707 -8.169 0.728 1.00 0.00 N ATOM 0 H GLN A 22 -10.002 -3.516 -1.307 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.761 -4.805 -1.396 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.536 -6.353 0.920 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.826 -6.926 -0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.361 -7.141 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.101 -6.189 -1.248 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.742 -7.304 1.268 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.266 -9.000 1.123 1.00 0.00 H new ATOM 335 N GLY A 23 -12.450 -3.063 0.945 1.00 0.00 N ATOM 336 CA GLY A 23 -13.418 -2.546 1.911 1.00 0.00 C ATOM 337 C GLY A 23 -13.047 -2.805 3.391 1.00 0.00 C ATOM 338 O GLY A 23 -13.855 -2.556 4.276 1.00 0.00 O ATOM 0 H GLY A 23 -11.814 -2.368 0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.526 -1.472 1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.390 -2.996 1.709 1.00 0.00 H new ATOM 342 N THR A 24 -11.812 -3.289 3.642 1.00 0.00 N ATOM 343 CA THR A 24 -11.347 -3.582 5.002 1.00 0.00 C ATOM 344 C THR A 24 -10.094 -2.743 5.310 1.00 0.00 C ATOM 345 O THR A 24 -9.272 -2.537 4.431 1.00 0.00 O ATOM 346 CB THR A 24 -11.009 -5.086 5.045 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.015 -5.852 4.414 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.767 -5.615 6.465 1.00 0.00 C ATOM 0 H THR A 24 -11.123 -3.483 2.915 1.00 0.00 H new ATOM 0 HA THR A 24 -12.107 -3.337 5.744 1.00 0.00 H new ATOM 0 HB THR A 24 -10.072 -5.193 4.499 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.776 -6.802 4.453 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.534 -6.679 6.422 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.932 -5.079 6.916 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.663 -5.463 7.067 1.00 0.00 H new ATOM 356 N SER A 25 -9.975 -2.262 6.573 1.00 0.00 N ATOM 357 CA SER A 25 -8.788 -1.489 6.943 1.00 0.00 C ATOM 358 C SER A 25 -7.608 -2.430 7.245 1.00 0.00 C ATOM 359 O SER A 25 -7.771 -3.483 7.847 1.00 0.00 O ATOM 360 CB SER A 25 -9.040 -0.632 8.193 1.00 0.00 C ATOM 361 OG SER A 25 -10.142 0.252 8.032 1.00 0.00 O ATOM 0 H SER A 25 -10.661 -2.394 7.317 1.00 0.00 H new ATOM 0 HA SER A 25 -8.556 -0.840 6.098 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.223 -1.285 9.047 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.144 -0.054 8.420 1.00 0.00 H new ATOM 0 HG SER A 25 -10.225 0.819 8.827 1.00 0.00 H new ATOM 367 N TYR A 26 -6.433 -1.956 6.803 1.00 0.00 N ATOM 368 CA TYR A 26 -5.158 -2.624 6.983 1.00 0.00 C ATOM 369 C TYR A 26 -4.161 -1.614 7.574 1.00 0.00 C ATOM 370 O TYR A 26 -4.017 -0.508 7.068 1.00 0.00 O ATOM 371 CB TYR A 26 -4.607 -3.031 5.613 1.00 0.00 C ATOM 372 CG TYR A 26 -5.370 -4.133 4.939 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.518 -3.871 4.208 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.906 -5.438 5.008 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.172 -4.902 3.551 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.561 -6.462 4.343 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.702 -6.200 3.604 1.00 0.00 C ATOM 378 OH TYR A 26 -7.377 -7.183 2.901 1.00 0.00 O ATOM 0 H TYR A 26 -6.354 -1.073 6.298 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.290 -3.492 7.629 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.605 -2.157 4.962 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.569 -3.344 5.731 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.903 -2.864 4.150 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.022 -5.659 5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.067 -4.686 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.179 -7.471 4.402 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.958 -8.053 3.071 1.00 0.00 H new ATOM 388 N ASP A 27 -3.455 -2.076 8.621 1.00 0.00 N ATOM 389 CA ASP A 27 -2.405 -1.283 9.268 1.00 0.00 C ATOM 390 C ASP A 27 -1.092 -2.089 9.223 1.00 0.00 C ATOM 391 O ASP A 27 -0.222 -1.980 10.077 1.00 0.00 O ATOM 392 CB ASP A 27 -2.813 -0.972 10.716 1.00 0.00 C ATOM 393 CG ASP A 27 -3.990 0.008 10.728 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.134 -0.443 10.670 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.745 1.212 10.786 1.00 0.00 O ATOM 0 H ASP A 27 -3.596 -2.997 9.035 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.262 -0.335 8.749 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.090 -1.892 11.230 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.968 -0.546 11.257 1.00 0.00 H new ATOM 400 N SER A 28 -1.026 -2.934 8.179 1.00 0.00 N ATOM 401 CA SER A 28 0.090 -3.836 7.989 1.00 0.00 C ATOM 402 C SER A 28 0.085 -4.228 6.512 1.00 0.00 C ATOM 403 O SER A 28 -0.978 -4.462 5.947 1.00 0.00 O ATOM 404 CB SER A 28 -0.197 -5.097 8.831 1.00 0.00 C ATOM 405 OG SER A 28 -1.495 -5.596 8.538 1.00 0.00 O ATOM 0 H SER A 28 -1.744 -3.000 7.458 1.00 0.00 H new ATOM 0 HA SER A 28 1.042 -3.389 8.276 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.551 -5.862 8.621 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.121 -4.860 9.892 1.00 0.00 H new ATOM 0 HG SER A 28 -1.766 -5.299 7.644 1.00 0.00 H new ATOM 411 N CYS A 29 1.298 -4.298 5.940 1.00 0.00 N ATOM 412 CA CYS A 29 1.444 -4.666 4.533 1.00 0.00 C ATOM 413 C CYS A 29 0.832 -6.059 4.241 1.00 0.00 C ATOM 414 O CYS A 29 1.001 -6.974 5.046 1.00 0.00 O ATOM 415 CB CYS A 29 2.936 -4.731 4.245 1.00 0.00 C ATOM 416 SG CYS A 29 3.815 -3.337 4.963 1.00 0.00 S ATOM 0 H CYS A 29 2.175 -4.107 6.425 1.00 0.00 H new ATOM 0 HA CYS A 29 0.928 -3.933 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.343 -5.661 4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.098 -4.747 3.167 1.00 0.00 H new ATOM 421 N THR A 30 0.141 -6.195 3.086 1.00 0.00 N ATOM 422 CA THR A 30 -0.466 -7.483 2.729 1.00 0.00 C ATOM 423 C THR A 30 0.085 -7.977 1.386 1.00 0.00 C ATOM 424 O THR A 30 0.608 -7.213 0.590 1.00 0.00 O ATOM 425 CB THR A 30 -2.003 -7.388 2.703 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.484 -8.708 2.503 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.543 -6.445 1.601 1.00 0.00 C ATOM 0 H THR A 30 -0.004 -5.448 2.407 1.00 0.00 H new ATOM 0 HA THR A 30 -0.200 -8.211 3.495 1.00 0.00 H new ATOM 0 HB THR A 30 -2.351 -6.958 3.642 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.463 -8.709 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.632 -6.426 1.640 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.156 -5.439 1.762 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.221 -6.806 0.624 1.00 0.00 H new ATOM 435 N THR A 31 -0.079 -9.297 1.191 1.00 0.00 N ATOM 436 CA THR A 31 0.300 -9.963 -0.045 1.00 0.00 C ATOM 437 C THR A 31 -0.915 -10.037 -0.987 1.00 0.00 C ATOM 438 O THR A 31 -0.775 -10.289 -2.176 1.00 0.00 O ATOM 439 CB THR A 31 0.743 -11.397 0.295 1.00 0.00 C ATOM 440 OG1 THR A 31 -0.072 -11.844 1.373 1.00 0.00 O ATOM 441 CG2 THR A 31 2.214 -11.465 0.715 1.00 0.00 C ATOM 0 H THR A 31 -0.478 -9.922 1.891 1.00 0.00 H new ATOM 0 HA THR A 31 1.105 -9.411 -0.530 1.00 0.00 H new ATOM 0 HB THR A 31 0.634 -12.023 -0.590 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.181 -12.759 1.617 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.479 -12.497 0.945 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.842 -11.101 -0.098 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.369 -10.845 1.598 1.00 0.00 H new ATOM 449 N GLU A 32 -2.115 -9.832 -0.404 1.00 0.00 N ATOM 450 CA GLU A 32 -3.338 -9.949 -1.193 1.00 0.00 C ATOM 451 C GLU A 32 -3.309 -8.994 -2.405 1.00 0.00 C ATOM 452 O GLU A 32 -3.365 -7.781 -2.256 1.00 0.00 O ATOM 453 CB GLU A 32 -4.537 -9.580 -0.313 1.00 0.00 C ATOM 454 CG GLU A 32 -4.833 -10.557 0.836 1.00 0.00 C ATOM 455 CD GLU A 32 -5.740 -9.852 1.855 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.248 -8.985 2.570 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.930 -10.138 1.918 1.00 0.00 O ATOM 0 H GLU A 32 -2.252 -9.593 0.578 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.419 -10.975 -1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.366 -8.590 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.422 -9.509 -0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.319 -11.455 0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.905 -10.875 1.311 1.00 0.00 H new ATOM 464 N GLY A 33 -3.227 -9.612 -3.600 1.00 0.00 N ATOM 465 CA GLY A 33 -3.213 -8.846 -4.844 1.00 0.00 C ATOM 466 C GLY A 33 -1.918 -9.043 -5.641 1.00 0.00 C ATOM 467 O GLY A 33 -1.878 -8.769 -6.833 1.00 0.00 O ATOM 0 H GLY A 33 -3.171 -10.623 -3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.063 -9.142 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.338 -7.787 -4.616 1.00 0.00 H new ATOM 471 N ARG A 34 -0.872 -9.526 -4.943 1.00 0.00 N ATOM 472 CA ARG A 34 0.409 -9.751 -5.640 1.00 0.00 C ATOM 473 C ARG A 34 0.776 -11.236 -5.541 1.00 0.00 C ATOM 474 O ARG A 34 0.583 -11.881 -4.519 1.00 0.00 O ATOM 475 CB ARG A 34 1.515 -8.934 -4.964 1.00 0.00 C ATOM 476 CG ARG A 34 1.278 -7.419 -5.051 1.00 0.00 C ATOM 477 CD ARG A 34 2.563 -6.637 -4.721 1.00 0.00 C ATOM 478 NE ARG A 34 3.477 -6.692 -5.877 1.00 0.00 N ATOM 479 CZ ARG A 34 3.528 -5.726 -6.824 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.754 -4.650 -6.733 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.355 -5.867 -7.851 1.00 0.00 N ATOM 0 H ARG A 34 -0.882 -9.758 -3.950 1.00 0.00 H new ATOM 0 HA ARG A 34 0.310 -9.449 -6.683 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.586 -9.226 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.472 -9.174 -5.428 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.937 -7.158 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.486 -7.131 -4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.321 -5.601 -4.483 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.045 -7.062 -3.841 1.00 0.00 H new ATOM 0 HE ARG A 34 4.099 -7.495 -5.967 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.115 -4.547 -5.945 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.799 -3.927 -7.451 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.944 -6.697 -7.921 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.402 -5.146 -8.571 1.00 0.00 H new ATOM 495 N THR A 35 1.339 -11.727 -6.659 1.00 0.00 N ATOM 496 CA THR A 35 1.764 -13.118 -6.755 1.00 0.00 C ATOM 497 C THR A 35 3.283 -13.199 -6.982 1.00 0.00 C ATOM 498 O THR A 35 3.789 -14.192 -7.486 1.00 0.00 O ATOM 499 CB THR A 35 1.001 -13.744 -7.933 1.00 0.00 C ATOM 500 OG1 THR A 35 1.134 -12.921 -9.081 1.00 0.00 O ATOM 501 CG2 THR A 35 -0.499 -13.854 -7.636 1.00 0.00 C ATOM 0 H THR A 35 1.506 -11.176 -7.501 1.00 0.00 H new ATOM 0 HA THR A 35 1.547 -13.656 -5.832 1.00 0.00 H new ATOM 0 HB THR A 35 1.422 -14.736 -8.097 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.648 -13.324 -9.830 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.007 -14.301 -8.490 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.651 -14.479 -6.756 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.907 -12.860 -7.450 1.00 0.00 H new ATOM 509 N ASP A 36 3.970 -12.104 -6.598 1.00 0.00 N ATOM 510 CA ASP A 36 5.416 -11.988 -6.791 1.00 0.00 C ATOM 511 C ASP A 36 6.202 -12.061 -5.463 1.00 0.00 C ATOM 512 O ASP A 36 7.426 -11.996 -5.458 1.00 0.00 O ATOM 513 CB ASP A 36 5.715 -10.684 -7.554 1.00 0.00 C ATOM 514 CG ASP A 36 5.239 -9.402 -6.849 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.829 -9.446 -5.690 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.282 -8.344 -7.470 1.00 0.00 O ATOM 0 H ASP A 36 3.541 -11.292 -6.154 1.00 0.00 H new ATOM 0 HA ASP A 36 5.754 -12.841 -7.379 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.790 -10.614 -7.718 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.245 -10.738 -8.536 1.00 0.00 H new ATOM 521 N GLY A 37 5.455 -12.238 -4.350 1.00 0.00 N ATOM 522 CA GLY A 37 6.094 -12.407 -3.047 1.00 0.00 C ATOM 523 C GLY A 37 6.164 -11.131 -2.205 1.00 0.00 C ATOM 524 O GLY A 37 6.464 -11.191 -1.019 1.00 0.00 O ATOM 0 H GLY A 37 4.435 -12.266 -4.336 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.551 -13.168 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.106 -12.783 -3.199 1.00 0.00 H new ATOM 528 N TYR A 38 5.919 -9.977 -2.852 1.00 0.00 N ATOM 529 CA TYR A 38 6.101 -8.718 -2.128 1.00 0.00 C ATOM 530 C TYR A 38 4.807 -8.281 -1.428 1.00 0.00 C ATOM 531 O TYR A 38 3.705 -8.413 -1.944 1.00 0.00 O ATOM 532 CB TYR A 38 6.706 -7.677 -3.089 1.00 0.00 C ATOM 533 CG TYR A 38 7.873 -8.306 -3.810 1.00 0.00 C ATOM 534 CD1 TYR A 38 8.919 -8.900 -3.117 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.901 -8.383 -5.190 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.907 -9.597 -3.775 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.886 -9.079 -5.851 1.00 0.00 C ATOM 538 CZ TYR A 38 9.896 -9.708 -5.150 1.00 0.00 C ATOM 539 OH TYR A 38 10.864 -10.442 -5.800 1.00 0.00 O ATOM 0 H TYR A 38 5.612 -9.894 -3.821 1.00 0.00 H new ATOM 0 HA TYR A 38 6.811 -8.842 -1.310 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.955 -7.342 -3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.033 -6.797 -2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.958 -8.814 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.132 -7.885 -5.762 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.700 -10.062 -3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.869 -9.134 -6.929 1.00 0.00 H new ATOM 0 HH TYR A 38 10.702 -10.414 -6.766 1.00 0.00 H new ATOM 549 N ARG A 39 5.031 -7.770 -0.201 1.00 0.00 N ATOM 550 CA ARG A 39 3.886 -7.270 0.590 1.00 0.00 C ATOM 551 C ARG A 39 3.778 -5.779 0.249 1.00 0.00 C ATOM 552 O ARG A 39 4.792 -5.093 0.214 1.00 0.00 O ATOM 553 CB ARG A 39 4.200 -7.422 2.093 1.00 0.00 C ATOM 554 CG ARG A 39 4.556 -8.845 2.537 1.00 0.00 C ATOM 555 CD ARG A 39 4.567 -8.973 4.077 1.00 0.00 C ATOM 556 NE ARG A 39 3.215 -8.819 4.628 1.00 0.00 N ATOM 557 CZ ARG A 39 2.347 -9.841 4.793 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.689 -11.083 4.465 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.142 -9.580 5.287 1.00 0.00 N ATOM 0 H ARG A 39 5.944 -7.693 0.247 1.00 0.00 H new ATOM 0 HA ARG A 39 2.967 -7.813 0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.029 -6.760 2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.337 -7.084 2.666 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.837 -9.548 2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.535 -9.116 2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.971 -9.945 4.362 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.226 -8.216 4.504 1.00 0.00 H new ATOM 0 HE ARG A 39 2.913 -7.884 4.903 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.616 -11.273 4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.025 -11.846 4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.888 -8.623 5.533 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.471 -10.336 5.420 1.00 0.00 H new ATOM 573 N TRP A 40 2.542 -5.307 -0.007 1.00 0.00 N ATOM 574 CA TRP A 40 2.338 -3.910 -0.357 1.00 0.00 C ATOM 575 C TRP A 40 1.487 -3.214 0.737 1.00 0.00 C ATOM 576 O TRP A 40 0.812 -3.865 1.529 1.00 0.00 O ATOM 577 CB TRP A 40 1.700 -3.816 -1.755 1.00 0.00 C ATOM 578 CG TRP A 40 0.310 -4.422 -1.777 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.002 -5.770 -1.994 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.950 -3.744 -1.590 1.00 0.00 C ATOM 581 NE1 TRP A 40 -1.339 -5.935 -1.956 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.961 -4.723 -1.712 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.292 -2.443 -1.336 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -3.272 -4.377 -1.581 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.635 -2.079 -1.197 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.625 -3.055 -1.323 1.00 0.00 C ATOM 0 H TRP A 40 1.692 -5.870 0.024 1.00 0.00 H new ATOM 0 HA TRP A 40 3.293 -3.387 -0.401 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.647 -2.771 -2.062 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.333 -4.329 -2.479 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.723 -6.556 -2.165 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.822 -6.824 -2.088 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.520 -1.693 -1.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.040 -5.130 -1.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.904 -1.053 -0.994 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.666 -2.785 -1.220 1.00 0.00 H new ATOM 597 N CYS A 41 1.563 -1.864 0.723 1.00 0.00 N ATOM 598 CA CYS A 41 0.814 -0.976 1.609 1.00 0.00 C ATOM 599 C CYS A 41 0.042 0.028 0.731 1.00 0.00 C ATOM 600 O CYS A 41 0.518 0.402 -0.333 1.00 0.00 O ATOM 601 CB CYS A 41 1.783 -0.180 2.502 1.00 0.00 C ATOM 602 SG CYS A 41 2.691 1.091 1.546 1.00 0.00 S ATOM 0 H CYS A 41 2.166 -1.359 0.074 1.00 0.00 H new ATOM 0 HA CYS A 41 0.142 -1.564 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.226 0.299 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.494 -0.863 2.968 1.00 0.00 H new ATOM 607 N GLY A 42 -1.138 0.467 1.205 1.00 0.00 N ATOM 608 CA GLY A 42 -1.860 1.501 0.464 1.00 0.00 C ATOM 609 C GLY A 42 -1.215 2.861 0.776 1.00 0.00 C ATOM 610 O GLY A 42 -0.529 3.000 1.781 1.00 0.00 O ATOM 0 H GLY A 42 -1.590 0.137 2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.820 1.299 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.912 1.506 0.748 1.00 0.00 H new ATOM 614 N THR A 43 -1.473 3.851 -0.104 1.00 0.00 N ATOM 615 CA THR A 43 -0.916 5.198 0.113 1.00 0.00 C ATOM 616 C THR A 43 -2.025 6.252 0.197 1.00 0.00 C ATOM 617 O THR A 43 -1.832 7.424 -0.110 1.00 0.00 O ATOM 618 CB THR A 43 0.093 5.551 -1.003 1.00 0.00 C ATOM 619 OG1 THR A 43 0.128 4.547 -1.989 1.00 0.00 O ATOM 620 CG2 THR A 43 1.509 5.671 -0.458 1.00 0.00 C ATOM 0 H THR A 43 -2.044 3.748 -0.943 1.00 0.00 H new ATOM 0 HA THR A 43 -0.390 5.195 1.068 1.00 0.00 H new ATOM 0 HB THR A 43 -0.240 6.501 -1.421 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.778 4.391 -2.330 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.192 5.920 -1.270 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.543 6.456 0.298 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.808 4.723 -0.010 1.00 0.00 H new ATOM 628 N THR A 44 -3.206 5.779 0.613 1.00 0.00 N ATOM 629 CA THR A 44 -4.345 6.668 0.746 1.00 0.00 C ATOM 630 C THR A 44 -5.301 5.950 1.697 1.00 0.00 C ATOM 631 O THR A 44 -5.130 4.764 1.954 1.00 0.00 O ATOM 632 CB THR A 44 -4.944 7.004 -0.646 1.00 0.00 C ATOM 633 OG1 THR A 44 -3.936 7.055 -1.638 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.699 8.342 -0.649 1.00 0.00 C ATOM 0 H THR A 44 -3.387 4.805 0.857 1.00 0.00 H new ATOM 0 HA THR A 44 -4.090 7.644 1.158 1.00 0.00 H new ATOM 0 HB THR A 44 -5.648 6.203 -0.871 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.166 7.555 -1.296 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.099 8.532 -1.645 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.518 8.299 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.016 9.146 -0.373 1.00 0.00 H new ATOM 642 N GLU A 45 -6.275 6.725 2.225 1.00 0.00 N ATOM 643 CA GLU A 45 -7.225 6.156 3.195 1.00 0.00 C ATOM 644 C GLU A 45 -7.947 4.955 2.548 1.00 0.00 C ATOM 645 O GLU A 45 -8.157 3.913 3.156 1.00 0.00 O ATOM 646 CB GLU A 45 -8.197 7.236 3.740 1.00 0.00 C ATOM 647 CG GLU A 45 -8.748 6.912 5.139 1.00 0.00 C ATOM 648 CD GLU A 45 -9.849 5.842 5.216 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.587 5.641 4.256 1.00 0.00 O ATOM 650 OE2 GLU A 45 -9.983 5.202 6.257 1.00 0.00 O ATOM 0 H GLU A 45 -6.419 7.710 2.004 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.686 5.790 4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.680 8.195 3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.030 7.348 3.046 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.917 6.591 5.766 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.137 7.833 5.573 1.00 0.00 H new ATOM 657 N ASP A 46 -8.227 5.168 1.241 1.00 0.00 N ATOM 658 CA ASP A 46 -8.803 4.116 0.406 1.00 0.00 C ATOM 659 C ASP A 46 -7.814 3.734 -0.705 1.00 0.00 C ATOM 660 O ASP A 46 -7.346 4.570 -1.463 1.00 0.00 O ATOM 661 CB ASP A 46 -10.189 4.474 -0.184 1.00 0.00 C ATOM 662 CG ASP A 46 -10.810 3.271 -0.919 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.449 2.135 -0.623 1.00 0.00 O ATOM 664 OD2 ASP A 46 -11.630 3.483 -1.806 1.00 0.00 O ATOM 0 H ASP A 46 -8.062 6.051 0.757 1.00 0.00 H new ATOM 0 HA ASP A 46 -8.977 3.259 1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.855 4.798 0.616 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.088 5.312 -0.874 1.00 0.00 H new ATOM 669 N TYR A 47 -7.533 2.423 -0.767 1.00 0.00 N ATOM 670 CA TYR A 47 -6.694 1.908 -1.843 1.00 0.00 C ATOM 671 C TYR A 47 -7.575 1.564 -3.049 1.00 0.00 C ATOM 672 O TYR A 47 -7.175 1.758 -4.190 1.00 0.00 O ATOM 673 CB TYR A 47 -5.949 0.636 -1.408 1.00 0.00 C ATOM 674 CG TYR A 47 -5.189 0.049 -2.565 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.021 0.635 -3.022 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.658 -1.087 -3.208 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.327 0.072 -4.077 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.944 -1.673 -4.237 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.767 -1.091 -4.680 1.00 0.00 C ATOM 680 OH TYR A 47 -3.023 -1.640 -5.704 1.00 0.00 O ATOM 0 H TYR A 47 -7.866 1.724 -0.103 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.964 2.675 -2.100 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.262 0.870 -0.595 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.660 -0.095 -1.024 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.651 1.535 -2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.597 -1.521 -2.900 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.427 0.549 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.303 -2.583 -4.695 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.119 -1.262 -5.691 1.00 0.00 H new ATOM 690 N ASP A 48 -8.768 1.010 -2.753 1.00 0.00 N ATOM 691 CA ASP A 48 -9.629 0.541 -3.827 1.00 0.00 C ATOM 692 C ASP A 48 -9.917 1.666 -4.843 1.00 0.00 C ATOM 693 O ASP A 48 -9.832 1.475 -6.054 1.00 0.00 O ATOM 694 CB ASP A 48 -10.924 -0.092 -3.262 1.00 0.00 C ATOM 695 CG ASP A 48 -10.627 -1.302 -2.349 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.863 -2.177 -2.756 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.158 -1.378 -1.240 1.00 0.00 O ATOM 0 H ASP A 48 -9.137 0.884 -1.810 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.103 -0.244 -4.370 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.479 0.659 -2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.562 -0.408 -4.087 1.00 0.00 H new ATOM 702 N ARG A 49 -10.240 2.857 -4.301 1.00 0.00 N ATOM 703 CA ARG A 49 -10.502 4.007 -5.163 1.00 0.00 C ATOM 704 C ARG A 49 -9.217 4.481 -5.891 1.00 0.00 C ATOM 705 O ARG A 49 -9.147 4.426 -7.115 1.00 0.00 O ATOM 706 CB ARG A 49 -11.201 5.119 -4.337 1.00 0.00 C ATOM 707 CG ARG A 49 -11.503 6.456 -5.045 1.00 0.00 C ATOM 708 CD ARG A 49 -11.657 7.641 -4.013 1.00 0.00 C ATOM 709 NE ARG A 49 -10.335 8.133 -3.634 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.129 9.208 -2.842 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.156 9.907 -2.370 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.883 9.551 -2.545 1.00 0.00 N ATOM 0 H ARG A 49 -10.322 3.037 -3.300 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.184 3.719 -5.963 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.143 4.717 -3.963 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.579 5.333 -3.468 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.701 6.686 -5.746 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.419 6.360 -5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.244 8.447 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.197 7.300 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.518 7.635 -3.989 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.110 9.633 -2.605 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.990 10.717 -1.773 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.103 9.007 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.705 10.359 -1.949 1.00 0.00 H new ATOM 726 N ASP A 50 -8.245 4.962 -5.092 1.00 0.00 N ATOM 727 CA ASP A 50 -7.008 5.571 -5.602 1.00 0.00 C ATOM 728 C ASP A 50 -6.091 4.643 -6.439 1.00 0.00 C ATOM 729 O ASP A 50 -5.606 5.024 -7.497 1.00 0.00 O ATOM 730 CB ASP A 50 -6.246 6.171 -4.407 1.00 0.00 C ATOM 731 CG ASP A 50 -7.098 7.281 -3.778 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.000 8.435 -4.181 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.897 7.004 -2.893 1.00 0.00 O ATOM 0 H ASP A 50 -8.299 4.938 -4.074 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.309 6.336 -6.318 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.032 5.397 -3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.287 6.572 -4.735 1.00 0.00 H new ATOM 738 N LYS A 51 -5.852 3.437 -5.894 1.00 0.00 N ATOM 739 CA LYS A 51 -5.025 2.389 -6.511 1.00 0.00 C ATOM 740 C LYS A 51 -3.526 2.697 -6.498 1.00 0.00 C ATOM 741 O LYS A 51 -2.786 2.268 -7.378 1.00 0.00 O ATOM 742 CB LYS A 51 -5.449 2.015 -7.930 1.00 0.00 C ATOM 743 CG LYS A 51 -6.978 1.703 -7.958 1.00 0.00 C ATOM 744 CD LYS A 51 -7.567 2.410 -9.168 1.00 0.00 C ATOM 745 CE LYS A 51 -9.001 2.004 -9.511 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.916 2.398 -8.450 1.00 0.00 N ATOM 0 H LYS A 51 -6.238 3.159 -4.992 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.205 1.528 -5.867 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.222 2.832 -8.615 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.885 1.147 -8.272 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.149 0.628 -8.021 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.457 2.048 -7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.541 3.485 -8.992 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.932 2.213 -10.032 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.302 2.471 -10.449 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.053 0.926 -9.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.896 2.317 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.782 1.776 -7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.725 3.383 -8.175 1.00 0.00 H new ATOM 760 N LYS A 52 -3.106 3.442 -5.463 1.00 0.00 N ATOM 761 CA LYS A 52 -1.688 3.754 -5.351 1.00 0.00 C ATOM 762 C LYS A 52 -1.155 3.076 -4.084 1.00 0.00 C ATOM 763 O LYS A 52 -1.814 3.096 -3.045 1.00 0.00 O ATOM 764 CB LYS A 52 -1.470 5.273 -5.304 1.00 0.00 C ATOM 765 CG LYS A 52 -1.863 6.013 -6.600 1.00 0.00 C ATOM 766 CD LYS A 52 -1.061 5.509 -7.831 1.00 0.00 C ATOM 767 CE LYS A 52 -1.244 6.312 -9.140 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.033 7.746 -8.960 1.00 0.00 N ATOM 0 H LYS A 52 -3.702 3.821 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.148 3.383 -6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.046 5.685 -4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.419 5.471 -5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.929 5.879 -6.784 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.694 7.082 -6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.002 5.510 -7.574 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.342 4.473 -8.022 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.547 5.938 -9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.249 6.143 -9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.716 8.166 -9.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.924 8.194 -8.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.309 7.901 -8.230 1.00 0.00 H new ATOM 782 N TYR A 53 0.041 2.464 -4.228 1.00 0.00 N ATOM 783 CA TYR A 53 0.648 1.705 -3.142 1.00 0.00 C ATOM 784 C TYR A 53 2.186 1.877 -3.077 1.00 0.00 C ATOM 785 O TYR A 53 2.829 2.458 -3.939 1.00 0.00 O ATOM 786 CB TYR A 53 0.300 0.211 -3.351 1.00 0.00 C ATOM 787 CG TYR A 53 0.946 -0.395 -4.570 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.360 -0.290 -5.824 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.143 -1.088 -4.453 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.941 -0.885 -6.937 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.724 -1.685 -5.556 1.00 0.00 C ATOM 792 CZ TYR A 53 2.122 -1.603 -6.799 1.00 0.00 C ATOM 793 OH TYR A 53 2.706 -2.266 -7.866 1.00 0.00 O ATOM 0 H TYR A 53 0.593 2.488 -5.085 1.00 0.00 H new ATOM 0 HA TYR A 53 0.252 2.080 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.608 -0.352 -2.470 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.782 0.107 -3.434 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.561 0.262 -5.936 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.626 -1.162 -3.490 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.476 -0.789 -7.907 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.656 -2.220 -5.447 1.00 0.00 H new ATOM 0 HH TYR A 53 3.676 -2.309 -7.733 1.00 0.00 H new ATOM 803 N GLY A 54 2.701 1.257 -2.002 1.00 0.00 N ATOM 804 CA GLY A 54 4.123 1.110 -1.637 1.00 0.00 C ATOM 805 C GLY A 54 4.431 -0.398 -1.492 1.00 0.00 C ATOM 806 O GLY A 54 3.498 -1.181 -1.347 1.00 0.00 O ATOM 0 H GLY A 54 2.092 0.813 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.760 1.556 -2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.332 1.632 -0.703 1.00 0.00 H new ATOM 810 N PHE A 55 5.725 -0.812 -1.468 1.00 0.00 N ATOM 811 CA PHE A 55 6.034 -2.248 -1.275 1.00 0.00 C ATOM 812 C PHE A 55 6.350 -2.463 0.220 1.00 0.00 C ATOM 813 O PHE A 55 7.408 -2.954 0.595 1.00 0.00 O ATOM 814 CB PHE A 55 7.262 -2.762 -2.075 1.00 0.00 C ATOM 815 CG PHE A 55 7.026 -3.029 -3.541 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.448 -2.088 -4.384 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.411 -4.255 -4.079 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.269 -2.366 -5.734 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.216 -4.545 -5.420 1.00 0.00 C ATOM 820 CZ PHE A 55 6.649 -3.594 -6.254 1.00 0.00 C ATOM 0 H PHE A 55 6.535 -0.202 -1.575 1.00 0.00 H new ATOM 0 HA PHE A 55 5.164 -2.799 -1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.064 -2.030 -1.983 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.616 -3.682 -1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.135 -1.133 -3.987 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.870 -4.994 -3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.831 -1.621 -6.382 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.505 -5.508 -5.814 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.504 -3.808 -7.303 1.00 0.00 H new ATOM 830 N CYS A 56 5.338 -2.057 1.019 1.00 0.00 N ATOM 831 CA CYS A 56 5.454 -2.138 2.523 1.00 0.00 C ATOM 832 C CYS A 56 6.365 -0.975 2.957 1.00 0.00 C ATOM 833 O CYS A 56 7.296 -0.625 2.232 1.00 0.00 O ATOM 834 CB CYS A 56 6.141 -3.468 2.978 1.00 0.00 C ATOM 835 SG CYS A 56 5.745 -3.927 4.690 1.00 0.00 S ATOM 0 H CYS A 56 4.453 -1.680 0.679 1.00 0.00 H new ATOM 0 HA CYS A 56 4.458 -2.095 2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 56 5.834 -4.274 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.221 -3.365 2.877 1.00 0.00 H new ATOM 840 N PRO A 57 6.120 -0.353 4.148 1.00 0.00 N ATOM 841 CA PRO A 57 7.099 0.583 4.643 1.00 0.00 C ATOM 842 C PRO A 57 8.049 -0.162 5.603 1.00 0.00 C ATOM 843 O PRO A 57 7.611 -0.983 6.397 1.00 0.00 O ATOM 844 CB PRO A 57 6.244 1.662 5.294 1.00 0.00 C ATOM 845 CG PRO A 57 4.967 0.951 5.739 1.00 0.00 C ATOM 846 CD PRO A 57 4.925 -0.388 5.009 1.00 0.00 C ATOM 0 HA PRO A 57 7.757 1.030 3.898 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.759 2.113 6.142 1.00 0.00 H new ATOM 0 HB3 PRO A 57 6.022 2.465 4.591 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.965 0.802 6.819 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.088 1.549 5.498 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.958 -1.225 5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.012 -0.496 4.423 1.00 0.00 H new ATOM 854 N GLU A 58 9.357 0.110 5.425 1.00 0.00 N ATOM 855 CA GLU A 58 10.393 -0.592 6.202 1.00 0.00 C ATOM 856 C GLU A 58 10.648 0.125 7.544 1.00 0.00 C ATOM 857 O GLU A 58 9.908 -0.030 8.506 1.00 0.00 O ATOM 858 CB GLU A 58 11.668 -0.838 5.345 1.00 0.00 C ATOM 859 CG GLU A 58 12.753 -1.712 6.000 1.00 0.00 C ATOM 860 CD GLU A 58 12.184 -2.988 6.633 1.00 0.00 C ATOM 861 OE1 GLU A 58 11.836 -3.908 5.896 1.00 0.00 O ATOM 862 OE2 GLU A 58 12.089 -3.039 7.858 1.00 0.00 O ATOM 0 H GLU A 58 9.715 0.798 4.762 1.00 0.00 H new ATOM 0 HA GLU A 58 10.035 -1.587 6.467 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.368 -1.305 4.407 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.107 0.128 5.095 1.00 0.00 H new ATOM 0 HG2 GLU A 58 13.496 -1.984 5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 58 13.269 -1.131 6.765 1.00 0.00 H new ATOM 869 N THR A 59 11.741 0.907 7.550 1.00 0.00 N ATOM 870 CA THR A 59 12.150 1.684 8.718 1.00 0.00 C ATOM 871 C THR A 59 13.355 2.549 8.309 1.00 0.00 C ATOM 872 O THR A 59 13.483 3.712 8.672 1.00 0.00 O ATOM 873 CB THR A 59 12.427 0.794 9.959 1.00 0.00 C ATOM 874 OG1 THR A 59 12.756 1.631 11.056 1.00 0.00 O ATOM 875 CG2 THR A 59 13.527 -0.260 9.734 1.00 0.00 C ATOM 0 H THR A 59 12.359 1.014 6.746 1.00 0.00 H new ATOM 0 HA THR A 59 11.334 2.334 9.036 1.00 0.00 H new ATOM 0 HB THR A 59 11.519 0.227 10.163 1.00 0.00 H new ATOM 0 HG1 THR A 59 12.932 1.080 11.847 1.00 0.00 H new ATOM 0 HG21 THR A 59 13.664 -0.843 10.645 1.00 0.00 H new ATOM 0 HG22 THR A 59 13.235 -0.923 8.919 1.00 0.00 H new ATOM 0 HG23 THR A 59 14.462 0.239 9.478 1.00 0.00 H new ATOM 883 N ALA A 60 14.204 1.899 7.493 1.00 0.00 N ATOM 884 CA ALA A 60 15.388 2.509 6.920 1.00 0.00 C ATOM 885 C ALA A 60 15.704 1.752 5.619 1.00 0.00 C ATOM 886 O ALA A 60 15.112 0.693 5.397 1.00 0.00 O ATOM 887 CB ALA A 60 16.557 2.407 7.907 1.00 0.00 C ATOM 888 OXT ALA A 60 16.529 2.229 4.844 1.00 0.00 O ATOM 0 H ALA A 60 14.074 0.925 7.218 1.00 0.00 H new ATOM 0 HA ALA A 60 15.225 3.566 6.712 1.00 0.00 H new ATOM 0 HB1 ALA A 60 17.443 2.867 7.470 1.00 0.00 H new ATOM 0 HB2 ALA A 60 16.299 2.923 8.832 1.00 0.00 H new ATOM 0 HB3 ALA A 60 16.761 1.358 8.122 1.00 0.00 H new TER 894 ALA A 60