USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 330 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 9 SER OG : rot 50:sc= 1.67 USER MOD Set 1.2: A 11 GLN : amide:sc= -1.67 K(o=0.0028,f=-1.9) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.00482 X(o=-0.0048,f=-0.024) USER MOD Single : A 8 HIS : no HD1:sc= -0.246 X(o=-0.25,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 170:sc= 0.0602 USER MOD Single : A 14 THR OG1 : rot -26:sc= 0.101 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 46:sc= 0.00741 USER MOD Single : A 33 ASN : amide:sc= 1.59 K(o=1.6,f=-5.2!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0832 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.188 15.284 34.578 1.00 0.00 N ATOM 2 CA GLY A 1 20.661 13.987 34.078 1.00 0.00 C ATOM 3 C GLY A 1 21.752 14.181 33.051 1.00 0.00 C ATOM 4 O GLY A 1 22.784 14.777 33.356 1.00 0.00 O ATOM 0 H1 GLY A 1 19.438 15.132 35.283 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.979 15.796 35.019 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.811 15.844 33.787 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.036 13.386 34.907 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.831 13.437 33.635 1.00 0.00 H new ATOM 10 N GLY A 2 21.557 13.656 31.843 1.00 0.00 N ATOM 11 CA GLY A 2 22.567 13.648 30.780 1.00 0.00 C ATOM 12 C GLY A 2 23.031 15.031 30.298 1.00 0.00 C ATOM 13 O GLY A 2 22.285 16.013 30.351 1.00 0.00 O ATOM 0 H GLY A 2 20.679 13.216 31.568 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.437 13.095 31.134 1.00 0.00 H new ATOM 0 HA3 GLY A 2 22.167 13.101 29.927 1.00 0.00 H new ATOM 17 N CYS A 3 24.274 15.089 29.807 1.00 0.00 N ATOM 18 CA CYS A 3 24.890 16.292 29.238 1.00 0.00 C ATOM 19 C CYS A 3 24.141 16.797 27.989 1.00 0.00 C ATOM 20 O CYS A 3 23.463 16.034 27.291 1.00 0.00 O ATOM 21 CB CYS A 3 26.369 16.004 28.930 1.00 0.00 C ATOM 22 SG CYS A 3 26.665 14.878 27.536 1.00 0.00 S ATOM 0 H CYS A 3 24.895 14.280 29.794 1.00 0.00 H new ATOM 0 HA CYS A 3 24.824 17.095 29.973 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.871 16.949 28.725 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.834 15.583 29.821 1.00 0.00 H new ATOM 27 N ILE A 4 24.264 18.090 27.692 1.00 0.00 N ATOM 28 CA ILE A 4 23.619 18.712 26.524 1.00 0.00 C ATOM 29 C ILE A 4 24.276 18.210 25.231 1.00 0.00 C ATOM 30 O ILE A 4 25.505 18.180 25.126 1.00 0.00 O ATOM 31 CB ILE A 4 23.641 20.252 26.640 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.070 20.761 27.985 1.00 0.00 C ATOM 33 CG2 ILE A 4 22.897 20.899 25.460 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.643 20.312 28.324 1.00 0.00 C ATOM 0 H ILE A 4 24.814 18.742 28.252 1.00 0.00 H new ATOM 0 HA ILE A 4 22.570 18.417 26.493 1.00 0.00 H new ATOM 0 HB ILE A 4 24.689 20.551 26.608 1.00 0.00 H new ATOM 0 HG12 ILE A 4 23.733 20.432 28.786 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.095 21.851 27.978 1.00 0.00 H new ATOM 0 HG21 ILE A 4 22.925 21.984 25.563 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.377 20.610 24.525 1.00 0.00 H new ATOM 0 HG23 ILE A 4 21.860 20.562 25.455 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.350 20.729 29.288 1.00 0.00 H new ATOM 0 HD12 ILE A 4 20.958 20.664 27.553 1.00 0.00 H new ATOM 0 HD13 ILE A 4 21.606 19.224 28.373 1.00 0.00 H new ATOM 46 N LYS A 5 23.476 17.780 24.248 1.00 0.00 N ATOM 47 CA LYS A 5 23.981 17.189 22.993 1.00 0.00 C ATOM 48 C LYS A 5 24.517 18.260 22.025 1.00 0.00 C ATOM 49 O LYS A 5 24.181 19.438 22.138 1.00 0.00 O ATOM 50 CB LYS A 5 22.899 16.301 22.343 1.00 0.00 C ATOM 51 CG LYS A 5 22.209 15.312 23.302 1.00 0.00 C ATOM 52 CD LYS A 5 23.118 14.261 23.957 1.00 0.00 C ATOM 53 CE LYS A 5 22.354 13.674 25.149 1.00 0.00 C ATOM 54 NZ LYS A 5 22.880 12.365 25.590 1.00 0.00 N1+ ATOM 0 H LYS A 5 22.458 17.830 24.296 1.00 0.00 H new ATOM 0 HA LYS A 5 24.831 16.552 23.237 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.139 16.945 21.900 1.00 0.00 H new ATOM 0 HB3 LYS A 5 23.354 15.737 21.528 1.00 0.00 H new ATOM 0 HG2 LYS A 5 21.721 15.883 24.091 1.00 0.00 H new ATOM 0 HG3 LYS A 5 21.424 14.792 22.753 1.00 0.00 H new ATOM 0 HD2 LYS A 5 23.376 13.478 23.243 1.00 0.00 H new ATOM 0 HD3 LYS A 5 24.053 14.714 24.286 1.00 0.00 H new ATOM 0 HE2 LYS A 5 22.399 14.376 25.982 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.303 13.564 24.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.322 12.021 26.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 22.814 11.683 24.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 23.875 12.469 25.875 1.00 0.00 H new ATOM 68 N TRP A 6 25.338 17.871 21.050 1.00 0.00 N ATOM 69 CA TRP A 6 25.938 18.805 20.084 1.00 0.00 C ATOM 70 C TRP A 6 24.887 19.670 19.357 1.00 0.00 C ATOM 71 O TRP A 6 23.886 19.155 18.855 1.00 0.00 O ATOM 72 CB TRP A 6 26.808 18.033 19.083 1.00 0.00 C ATOM 73 CG TRP A 6 27.521 18.890 18.084 1.00 0.00 C ATOM 74 CD1 TRP A 6 27.114 19.112 16.814 1.00 0.00 C ATOM 75 CD2 TRP A 6 28.748 19.668 18.252 1.00 0.00 C ATOM 76 NE1 TRP A 6 27.997 19.968 16.188 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.029 20.336 17.021 1.00 0.00 C ATOM 78 CE3 TRP A 6 29.660 19.876 19.312 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.150 21.157 16.847 1.00 0.00 C ATOM 80 CZ3 TRP A 6 30.788 20.706 19.150 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.037 21.343 17.921 1.00 0.00 C ATOM 0 H TRP A 6 25.609 16.899 20.903 1.00 0.00 H new ATOM 0 HA TRP A 6 26.565 19.498 20.645 1.00 0.00 H new ATOM 0 HB2 TRP A 6 27.546 17.452 19.636 1.00 0.00 H new ATOM 0 HB3 TRP A 6 26.179 17.322 18.548 1.00 0.00 H new ATOM 0 HD1 TRP A 6 26.233 18.685 16.359 1.00 0.00 H new ATOM 0 HE1 TRP A 6 27.897 20.289 15.225 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.490 19.391 20.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.331 21.641 15.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.467 20.854 19.977 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.907 21.973 17.803 1.00 0.00 H new ATOM 92 N ASN A 7 25.118 20.987 19.329 1.00 0.00 N ATOM 93 CA ASN A 7 24.207 22.059 18.893 1.00 0.00 C ATOM 94 C ASN A 7 22.884 22.242 19.682 1.00 0.00 C ATOM 95 O ASN A 7 22.187 23.233 19.450 1.00 0.00 O ATOM 96 CB ASN A 7 24.007 21.986 17.365 1.00 0.00 C ATOM 97 CG ASN A 7 23.700 23.351 16.773 1.00 0.00 C ATOM 98 OD1 ASN A 7 24.509 24.270 16.853 1.00 0.00 O ATOM 99 ND2 ASN A 7 22.552 23.529 16.165 1.00 0.00 N ATOM 0 H ASN A 7 26.016 21.364 19.634 1.00 0.00 H new ATOM 0 HA ASN A 7 24.720 22.985 19.155 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.905 21.581 16.899 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.192 21.299 17.137 1.00 0.00 H new ATOM 0 HD21 ASN A 7 22.327 24.436 15.755 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.884 22.761 16.102 1.00 0.00 H new ATOM 106 N HIS A 8 22.538 21.378 20.645 1.00 0.00 N ATOM 107 CA HIS A 8 21.414 21.612 21.573 1.00 0.00 C ATOM 108 C HIS A 8 21.757 22.692 22.610 1.00 0.00 C ATOM 109 O HIS A 8 22.919 23.085 22.766 1.00 0.00 O ATOM 110 CB HIS A 8 20.950 20.297 22.221 1.00 0.00 C ATOM 111 CG HIS A 8 20.244 19.378 21.255 1.00 0.00 C ATOM 112 ND1 HIS A 8 18.866 19.148 21.219 1.00 0.00 N ATOM 113 CD2 HIS A 8 20.829 18.667 20.252 1.00 0.00 C ATOM 114 CE1 HIS A 8 18.655 18.321 20.178 1.00 0.00 C ATOM 115 NE2 HIS A 8 19.817 18.014 19.587 1.00 0.00 N ATOM 0 H HIS A 8 23.026 20.497 20.806 1.00 0.00 H new ATOM 0 HA HIS A 8 20.572 21.995 20.996 1.00 0.00 H new ATOM 0 HB2 HIS A 8 21.814 19.780 22.639 1.00 0.00 H new ATOM 0 HB3 HIS A 8 20.282 20.524 23.052 1.00 0.00 H new ATOM 0 HD2 HIS A 8 21.884 18.624 20.023 1.00 0.00 H new ATOM 0 HE1 HIS A 8 17.688 17.957 19.864 1.00 0.00 H new ATOM 0 HE2 HIS A 8 19.932 17.400 18.781 1.00 0.00 H new ATOM 123 N SER A 9 20.736 23.225 23.289 1.00 0.00 N ATOM 124 CA SER A 9 20.873 24.373 24.187 1.00 0.00 C ATOM 125 C SER A 9 21.007 24.011 25.670 1.00 0.00 C ATOM 126 O SER A 9 20.251 23.192 26.199 1.00 0.00 O ATOM 127 CB SER A 9 19.708 25.341 23.995 1.00 0.00 C ATOM 128 OG SER A 9 19.913 26.449 24.844 1.00 0.00 O ATOM 0 H SER A 9 19.783 22.867 23.229 1.00 0.00 H new ATOM 0 HA SER A 9 21.814 24.846 23.907 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.649 25.664 22.956 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.763 24.851 24.231 1.00 0.00 H new ATOM 0 HG SER A 9 20.824 26.789 24.724 1.00 0.00 H new ATOM 134 N CYS A 10 21.916 24.717 26.353 1.00 0.00 N ATOM 135 CA CYS A 10 22.104 24.682 27.807 1.00 0.00 C ATOM 136 C CYS A 10 21.337 25.798 28.553 1.00 0.00 C ATOM 137 O CYS A 10 21.482 25.936 29.766 1.00 0.00 O ATOM 138 CB CYS A 10 23.606 24.778 28.138 1.00 0.00 C ATOM 139 SG CYS A 10 24.749 23.896 27.040 1.00 0.00 S ATOM 0 H CYS A 10 22.565 25.353 25.890 1.00 0.00 H new ATOM 0 HA CYS A 10 21.693 23.733 28.152 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.885 25.832 28.142 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.754 24.405 29.151 1.00 0.00 H new ATOM 144 N GLN A 11 20.557 26.638 27.860 1.00 0.00 N ATOM 145 CA GLN A 11 19.976 27.863 28.439 1.00 0.00 C ATOM 146 C GLN A 11 19.019 27.626 29.627 1.00 0.00 C ATOM 147 O GLN A 11 18.855 28.520 30.459 1.00 0.00 O ATOM 148 CB GLN A 11 19.323 28.696 27.321 1.00 0.00 C ATOM 149 CG GLN A 11 18.005 28.093 26.802 1.00 0.00 C ATOM 150 CD GLN A 11 17.654 28.480 25.367 1.00 0.00 C ATOM 151 OE1 GLN A 11 18.441 29.019 24.601 1.00 0.00 O ATOM 152 NE2 GLN A 11 16.437 28.247 24.938 1.00 0.00 N ATOM 0 H GLN A 11 20.309 26.490 26.882 1.00 0.00 H new ATOM 0 HA GLN A 11 20.799 28.424 28.881 1.00 0.00 H new ATOM 0 HB2 GLN A 11 19.132 29.703 27.692 1.00 0.00 H new ATOM 0 HB3 GLN A 11 20.023 28.789 26.491 1.00 0.00 H new ATOM 0 HG2 GLN A 11 18.066 27.007 26.867 1.00 0.00 H new ATOM 0 HG3 GLN A 11 17.193 28.406 27.458 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.757 27.799 25.552 1.00 0.00 H new ATOM 0 HE22 GLN A 11 16.171 28.514 23.990 1.00 0.00 H new ATOM 161 N THR A 12 18.429 26.432 29.744 1.00 0.00 N ATOM 162 CA THR A 12 17.549 26.028 30.859 1.00 0.00 C ATOM 163 C THR A 12 18.264 25.385 32.051 1.00 0.00 C ATOM 164 O THR A 12 17.590 24.952 32.992 1.00 0.00 O ATOM 165 CB THR A 12 16.447 25.069 30.382 1.00 0.00 C ATOM 166 OG1 THR A 12 16.991 23.904 29.797 1.00 0.00 O ATOM 167 CG2 THR A 12 15.515 25.734 29.382 1.00 0.00 C ATOM 0 H THR A 12 18.550 25.695 29.049 1.00 0.00 H new ATOM 0 HA THR A 12 17.127 26.970 31.210 1.00 0.00 H new ATOM 0 HB THR A 12 15.877 24.793 31.269 1.00 0.00 H new ATOM 0 HG1 THR A 12 16.264 23.314 29.506 1.00 0.00 H new ATOM 0 HG21 THR A 12 14.750 25.023 29.069 1.00 0.00 H new ATOM 0 HG22 THR A 12 15.039 26.598 29.847 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.086 26.058 28.512 1.00 0.00 H new ATOM 175 N THR A 13 19.598 25.283 32.056 1.00 0.00 N ATOM 176 CA THR A 13 20.319 24.569 33.122 1.00 0.00 C ATOM 177 C THR A 13 21.750 25.061 33.376 1.00 0.00 C ATOM 178 O THR A 13 22.420 25.591 32.487 1.00 0.00 O ATOM 179 CB THR A 13 20.297 23.053 32.862 1.00 0.00 C ATOM 180 OG1 THR A 13 20.916 22.377 33.935 1.00 0.00 O ATOM 181 CG2 THR A 13 21.009 22.648 31.574 1.00 0.00 C ATOM 0 H THR A 13 20.201 25.684 31.337 1.00 0.00 H new ATOM 0 HA THR A 13 19.778 24.796 34.041 1.00 0.00 H new ATOM 0 HB THR A 13 19.247 22.778 32.764 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.760 21.413 33.848 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.955 21.566 31.453 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.528 23.132 30.724 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.053 22.956 31.623 1.00 0.00 H new ATOM 189 N THR A 14 22.245 24.855 34.599 1.00 0.00 N ATOM 190 CA THR A 14 23.653 25.060 34.965 1.00 0.00 C ATOM 191 C THR A 14 24.605 24.002 34.380 1.00 0.00 C ATOM 192 O THR A 14 25.806 24.275 34.284 1.00 0.00 O ATOM 193 CB THR A 14 23.791 25.138 36.497 1.00 0.00 C ATOM 194 OG1 THR A 14 25.071 25.613 36.848 1.00 0.00 O ATOM 195 CG2 THR A 14 23.615 23.796 37.217 1.00 0.00 C ATOM 0 H THR A 14 21.670 24.535 35.378 1.00 0.00 H new ATOM 0 HA THR A 14 23.958 26.007 34.519 1.00 0.00 H new ATOM 0 HB THR A 14 22.991 25.808 36.811 1.00 0.00 H new ATOM 0 HG1 THR A 14 25.706 25.404 36.131 1.00 0.00 H new ATOM 0 HG21 THR A 14 23.728 23.942 38.291 1.00 0.00 H new ATOM 0 HG22 THR A 14 22.622 23.398 37.007 1.00 0.00 H new ATOM 0 HG23 THR A 14 24.370 23.093 36.865 1.00 0.00 H new ATOM 203 N LEU A 15 24.114 22.803 34.019 1.00 0.00 N ATOM 204 CA LEU A 15 24.938 21.741 33.409 1.00 0.00 C ATOM 205 C LEU A 15 25.238 22.025 31.925 1.00 0.00 C ATOM 206 O LEU A 15 24.654 22.933 31.328 1.00 0.00 O ATOM 207 CB LEU A 15 24.378 20.338 33.733 1.00 0.00 C ATOM 208 CG LEU A 15 23.133 19.841 32.978 1.00 0.00 C ATOM 209 CD1 LEU A 15 23.470 19.152 31.655 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.381 18.815 33.834 1.00 0.00 C ATOM 0 H LEU A 15 23.136 22.542 34.141 1.00 0.00 H new ATOM 0 HA LEU A 15 25.925 21.747 33.872 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.177 19.617 33.561 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.149 20.313 34.798 1.00 0.00 H new ATOM 0 HG LEU A 15 22.533 20.728 32.773 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.550 18.824 31.171 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.994 19.852 31.004 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.107 18.288 31.846 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.500 18.467 33.294 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.035 17.969 34.046 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.072 19.279 34.771 1.00 0.00 H new ATOM 222 N LYS A 16 26.180 21.288 31.326 1.00 0.00 N ATOM 223 CA LYS A 16 26.764 21.629 30.010 1.00 0.00 C ATOM 224 C LYS A 16 26.953 20.447 29.054 1.00 0.00 C ATOM 225 O LYS A 16 26.409 19.363 29.257 1.00 0.00 O ATOM 226 CB LYS A 16 28.059 22.419 30.294 1.00 0.00 C ATOM 227 CG LYS A 16 29.157 21.574 30.970 1.00 0.00 C ATOM 228 CD LYS A 16 29.996 22.430 31.924 1.00 0.00 C ATOM 229 CE LYS A 16 30.995 21.548 32.675 1.00 0.00 C ATOM 230 NZ LYS A 16 31.643 22.301 33.768 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.564 20.436 31.735 1.00 0.00 H new ATOM 0 HA LYS A 16 26.056 22.240 29.450 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.445 22.819 29.356 1.00 0.00 H new ATOM 0 HB3 LYS A 16 27.823 23.271 30.931 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.701 20.750 31.520 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.801 21.132 30.210 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.527 23.200 31.364 1.00 0.00 H new ATOM 0 HD3 LYS A 16 29.346 22.943 32.633 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.483 20.676 33.082 1.00 0.00 H new ATOM 0 HE3 LYS A 16 31.752 21.179 31.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.317 21.683 34.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.150 23.119 33.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.920 22.632 34.438 1.00 0.00 H new ATOM 244 N CYS A 17 27.672 20.695 27.961 1.00 0.00 N ATOM 245 CA CYS A 17 28.020 19.721 26.928 1.00 0.00 C ATOM 246 C CYS A 17 29.033 18.679 27.453 1.00 0.00 C ATOM 247 O CYS A 17 29.816 18.976 28.360 1.00 0.00 O ATOM 248 CB CYS A 17 28.598 20.480 25.719 1.00 0.00 C ATOM 249 SG CYS A 17 27.831 22.084 25.332 1.00 0.00 S ATOM 0 H CYS A 17 28.045 21.623 27.762 1.00 0.00 H new ATOM 0 HA CYS A 17 27.125 19.174 26.633 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.662 20.643 25.894 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.514 19.840 24.841 1.00 0.00 H new ATOM 254 N CYS A 18 29.073 17.478 26.870 1.00 0.00 N ATOM 255 CA CYS A 18 30.103 16.482 27.191 1.00 0.00 C ATOM 256 C CYS A 18 31.468 16.889 26.594 1.00 0.00 C ATOM 257 O CYS A 18 31.589 17.104 25.384 1.00 0.00 O ATOM 258 CB CYS A 18 29.661 15.091 26.715 1.00 0.00 C ATOM 259 SG CYS A 18 28.557 14.181 27.838 1.00 0.00 S ATOM 0 H CYS A 18 28.400 17.169 26.169 1.00 0.00 H new ATOM 0 HA CYS A 18 30.228 16.440 28.273 1.00 0.00 H new ATOM 0 HB2 CYS A 18 29.160 15.200 25.753 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.552 14.487 26.544 1.00 0.00 H new ATOM 264 N GLY A 19 32.498 17.007 27.440 1.00 0.00 N ATOM 265 CA GLY A 19 33.853 17.447 27.065 1.00 0.00 C ATOM 266 C GLY A 19 34.472 18.480 28.021 1.00 0.00 C ATOM 267 O GLY A 19 33.779 19.086 28.846 1.00 0.00 O ATOM 0 H GLY A 19 32.413 16.794 28.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.506 16.575 27.020 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.819 17.872 26.062 1.00 0.00 H new ATOM 271 N LYS A 20 35.793 18.683 27.902 1.00 0.00 N ATOM 272 CA LYS A 20 36.635 19.449 28.845 1.00 0.00 C ATOM 273 C LYS A 20 36.564 20.980 28.705 1.00 0.00 C ATOM 274 O LYS A 20 36.426 21.669 29.714 1.00 0.00 O ATOM 275 CB LYS A 20 38.080 18.918 28.715 1.00 0.00 C ATOM 276 CG LYS A 20 39.116 19.534 29.670 1.00 0.00 C ATOM 277 CD LYS A 20 38.770 19.357 31.156 1.00 0.00 C ATOM 278 CE LYS A 20 39.834 20.029 32.029 1.00 0.00 C ATOM 279 NZ LYS A 20 40.962 19.133 32.383 1.00 0.00 N1+ ATOM 0 H LYS A 20 36.327 18.306 27.119 1.00 0.00 H new ATOM 0 HA LYS A 20 36.241 19.285 29.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.065 17.840 28.875 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.416 19.084 27.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 40.089 19.082 29.477 1.00 0.00 H new ATOM 0 HG3 LYS A 20 39.210 20.598 29.452 1.00 0.00 H new ATOM 0 HD2 LYS A 20 37.792 19.790 31.364 1.00 0.00 H new ATOM 0 HD3 LYS A 20 38.707 18.296 31.399 1.00 0.00 H new ATOM 0 HE2 LYS A 20 40.224 20.902 31.505 1.00 0.00 H new ATOM 0 HE3 LYS A 20 39.366 20.390 32.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.644 19.650 32.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.601 18.312 32.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.433 18.808 31.515 1.00 0.00 H new ATOM 293 N CYS A 21 36.650 21.521 27.486 1.00 0.00 N ATOM 294 CA CYS A 21 36.635 22.972 27.205 1.00 0.00 C ATOM 295 C CYS A 21 35.625 23.388 26.113 1.00 0.00 C ATOM 296 O CYS A 21 35.593 24.557 25.708 1.00 0.00 O ATOM 297 CB CYS A 21 38.061 23.430 26.864 1.00 0.00 C ATOM 298 SG CYS A 21 39.210 23.476 28.264 1.00 0.00 S ATOM 0 H CYS A 21 36.734 20.954 26.642 1.00 0.00 H new ATOM 0 HA CYS A 21 36.288 23.477 28.106 1.00 0.00 H new ATOM 0 HB2 CYS A 21 38.467 22.764 26.103 1.00 0.00 H new ATOM 0 HB3 CYS A 21 38.010 24.425 26.423 1.00 0.00 H new ATOM 303 N VAL A 22 34.806 22.435 25.649 1.00 0.00 N ATOM 304 CA VAL A 22 33.672 22.638 24.730 1.00 0.00 C ATOM 305 C VAL A 22 32.725 23.713 25.273 1.00 0.00 C ATOM 306 O VAL A 22 32.384 23.710 26.456 1.00 0.00 O ATOM 307 CB VAL A 22 32.957 21.295 24.464 1.00 0.00 C ATOM 308 CG1 VAL A 22 32.425 20.625 25.738 1.00 0.00 C ATOM 309 CG2 VAL A 22 31.804 21.438 23.467 1.00 0.00 C ATOM 0 H VAL A 22 34.919 21.457 25.914 1.00 0.00 H new ATOM 0 HA VAL A 22 34.043 23.001 23.772 1.00 0.00 H new ATOM 0 HB VAL A 22 33.730 20.656 24.038 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.935 19.687 25.478 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.254 20.425 26.417 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.708 21.286 26.225 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.333 20.467 23.313 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.068 22.140 23.860 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.188 21.809 22.517 1.00 0.00 H new ATOM 319 N VAL A 23 32.327 24.657 24.421 1.00 0.00 N ATOM 320 CA VAL A 23 31.504 25.811 24.840 1.00 0.00 C ATOM 321 C VAL A 23 30.021 25.605 24.532 1.00 0.00 C ATOM 322 O VAL A 23 29.661 24.867 23.620 1.00 0.00 O ATOM 323 CB VAL A 23 32.019 27.136 24.243 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.484 27.382 24.620 1.00 0.00 C ATOM 325 CG2 VAL A 23 31.868 27.211 22.721 1.00 0.00 C ATOM 0 H VAL A 23 32.559 24.652 23.428 1.00 0.00 H new ATOM 0 HA VAL A 23 31.603 25.881 25.923 1.00 0.00 H new ATOM 0 HB VAL A 23 31.392 27.915 24.676 1.00 0.00 H new ATOM 0 HG11 VAL A 23 33.819 28.324 24.185 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.577 27.431 25.705 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.100 26.567 24.239 1.00 0.00 H new ATOM 0 HG21 VAL A 23 32.249 28.168 22.364 1.00 0.00 H new ATOM 0 HG22 VAL A 23 32.432 26.401 22.259 1.00 0.00 H new ATOM 0 HG23 VAL A 23 30.815 27.118 22.455 1.00 0.00 H new ATOM 335 N CYS A 24 29.146 26.304 25.256 1.00 0.00 N ATOM 336 CA CYS A 24 27.717 26.409 24.956 1.00 0.00 C ATOM 337 C CYS A 24 27.401 27.888 24.660 1.00 0.00 C ATOM 338 O CYS A 24 26.851 28.609 25.491 1.00 0.00 O ATOM 339 CB CYS A 24 26.912 25.743 26.078 1.00 0.00 C ATOM 340 SG CYS A 24 25.228 25.270 25.617 1.00 0.00 S ATOM 0 H CYS A 24 29.418 26.826 26.089 1.00 0.00 H new ATOM 0 HA CYS A 24 27.421 25.863 24.060 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.447 24.854 26.412 1.00 0.00 H new ATOM 0 HB3 CYS A 24 26.864 26.425 26.927 1.00 0.00 H new ATOM 345 N TYR A 25 27.868 28.332 23.487 1.00 0.00 N ATOM 346 CA TYR A 25 27.975 29.722 23.027 1.00 0.00 C ATOM 347 C TYR A 25 26.646 30.422 22.705 1.00 0.00 C ATOM 348 O TYR A 25 25.827 29.890 21.951 1.00 0.00 O ATOM 349 CB TYR A 25 28.877 29.713 21.784 1.00 0.00 C ATOM 350 CG TYR A 25 29.200 31.063 21.168 1.00 0.00 C ATOM 351 CD1 TYR A 25 28.406 31.583 20.124 1.00 0.00 C ATOM 352 CD2 TYR A 25 30.361 31.750 21.572 1.00 0.00 C ATOM 353 CE1 TYR A 25 28.786 32.772 19.469 1.00 0.00 C ATOM 354 CE2 TYR A 25 30.747 32.933 20.913 1.00 0.00 C ATOM 355 CZ TYR A 25 29.968 33.444 19.854 1.00 0.00 C ATOM 356 OH TYR A 25 30.406 34.534 19.171 1.00 0.00 O ATOM 0 H TYR A 25 28.207 27.679 22.781 1.00 0.00 H new ATOM 0 HA TYR A 25 28.385 30.304 23.853 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.816 29.226 22.048 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.401 29.096 21.022 1.00 0.00 H new ATOM 0 HD1 TYR A 25 27.504 31.069 19.826 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.956 31.369 22.389 1.00 0.00 H new ATOM 0 HE1 TYR A 25 28.174 33.169 18.673 1.00 0.00 H new ATOM 0 HE2 TYR A 25 31.643 33.451 21.220 1.00 0.00 H new ATOM 0 HH TYR A 25 31.233 34.865 19.579 1.00 0.00 H new ATOM 366 N CYS A 26 26.473 31.642 23.219 1.00 0.00 N ATOM 367 CA CYS A 26 25.403 32.584 22.886 1.00 0.00 C ATOM 368 C CYS A 26 25.844 33.567 21.783 1.00 0.00 C ATOM 369 O CYS A 26 26.830 34.292 21.944 1.00 0.00 O ATOM 370 CB CYS A 26 25.048 33.400 24.137 1.00 0.00 C ATOM 371 SG CYS A 26 23.884 32.705 25.338 1.00 0.00 S ATOM 0 H CYS A 26 27.112 32.020 23.918 1.00 0.00 H new ATOM 0 HA CYS A 26 24.547 32.011 22.530 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.977 33.614 24.665 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.644 34.356 23.803 1.00 0.00 H new ATOM 376 N HIS A 27 25.054 33.668 20.709 1.00 0.00 N ATOM 377 CA HIS A 27 25.194 34.703 19.668 1.00 0.00 C ATOM 378 C HIS A 27 24.612 36.063 20.087 1.00 0.00 C ATOM 379 O HIS A 27 25.076 37.102 19.616 1.00 0.00 O ATOM 380 CB HIS A 27 24.508 34.224 18.380 1.00 0.00 C ATOM 381 CG HIS A 27 25.270 33.147 17.652 1.00 0.00 C ATOM 382 ND1 HIS A 27 25.286 31.783 17.967 1.00 0.00 N ATOM 383 CD2 HIS A 27 26.086 33.365 16.581 1.00 0.00 C ATOM 384 CE1 HIS A 27 26.103 31.216 17.059 1.00 0.00 C ATOM 385 NE2 HIS A 27 26.602 32.142 16.226 1.00 0.00 N ATOM 0 H HIS A 27 24.284 33.023 20.532 1.00 0.00 H new ATOM 0 HA HIS A 27 26.261 34.853 19.506 1.00 0.00 H new ATOM 0 HB2 HIS A 27 23.514 33.850 18.626 1.00 0.00 H new ATOM 0 HB3 HIS A 27 24.373 35.075 17.713 1.00 0.00 H new ATOM 0 HD2 HIS A 27 26.287 34.313 16.105 1.00 0.00 H new ATOM 0 HE1 HIS A 27 26.326 30.161 17.008 1.00 0.00 H new ATOM 0 HE2 HIS A 27 27.253 31.968 15.460 1.00 0.00 H new ATOM 393 N THR A 28 23.618 36.067 20.981 1.00 0.00 N ATOM 394 CA THR A 28 22.987 37.274 21.546 1.00 0.00 C ATOM 395 C THR A 28 22.691 37.014 23.033 1.00 0.00 C ATOM 396 O THR A 28 21.570 36.616 23.357 1.00 0.00 O ATOM 397 CB THR A 28 21.705 37.651 20.768 1.00 0.00 C ATOM 398 OG1 THR A 28 21.939 37.733 19.378 1.00 0.00 O ATOM 399 CG2 THR A 28 21.149 39.013 21.178 1.00 0.00 C ATOM 0 H THR A 28 23.214 35.204 21.346 1.00 0.00 H new ATOM 0 HA THR A 28 23.665 38.123 21.454 1.00 0.00 H new ATOM 0 HB THR A 28 20.997 36.858 21.007 1.00 0.00 H new ATOM 0 HG1 THR A 28 21.106 37.972 18.920 1.00 0.00 H new ATOM 0 HG21 THR A 28 20.250 39.228 20.601 1.00 0.00 H new ATOM 0 HG22 THR A 28 20.905 39.001 22.240 1.00 0.00 H new ATOM 0 HG23 THR A 28 21.896 39.784 20.986 1.00 0.00 H new ATOM 407 N PRO A 29 23.675 37.161 23.948 1.00 0.00 N ATOM 408 CA PRO A 29 23.572 36.722 25.350 1.00 0.00 C ATOM 409 C PRO A 29 22.376 37.242 26.162 1.00 0.00 C ATOM 410 O PRO A 29 21.965 36.584 27.119 1.00 0.00 O ATOM 411 CB PRO A 29 24.892 37.140 26.002 1.00 0.00 C ATOM 412 CG PRO A 29 25.885 37.105 24.845 1.00 0.00 C ATOM 413 CD PRO A 29 25.044 37.579 23.663 1.00 0.00 C ATOM 0 HA PRO A 29 23.390 35.647 25.347 1.00 0.00 H new ATOM 0 HB2 PRO A 29 24.825 38.134 26.444 1.00 0.00 H new ATOM 0 HB3 PRO A 29 25.180 36.456 26.800 1.00 0.00 H new ATOM 0 HG2 PRO A 29 26.737 37.761 25.024 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.282 36.103 24.683 1.00 0.00 H new ATOM 0 HD2 PRO A 29 25.106 38.661 23.550 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.400 37.140 22.731 1.00 0.00 H new ATOM 421 N TRP A 30 21.786 38.382 25.789 1.00 0.00 N ATOM 422 CA TRP A 30 20.570 38.917 26.419 1.00 0.00 C ATOM 423 C TRP A 30 19.324 38.033 26.181 1.00 0.00 C ATOM 424 O TRP A 30 18.393 38.017 26.997 1.00 0.00 O ATOM 425 CB TRP A 30 20.378 40.347 25.892 1.00 0.00 C ATOM 426 CG TRP A 30 19.362 41.198 26.590 1.00 0.00 C ATOM 427 CD1 TRP A 30 19.638 42.032 27.617 1.00 0.00 C ATOM 428 CD2 TRP A 30 17.931 41.359 26.322 1.00 0.00 C ATOM 429 NE1 TRP A 30 18.489 42.691 28.002 1.00 0.00 N ATOM 430 CE2 TRP A 30 17.407 42.315 27.243 1.00 0.00 C ATOM 431 CE3 TRP A 30 17.026 40.828 25.377 1.00 0.00 C ATOM 432 CZ2 TRP A 30 16.063 42.715 27.239 1.00 0.00 C ATOM 433 CZ3 TRP A 30 15.669 41.211 25.374 1.00 0.00 C ATOM 434 CH2 TRP A 30 15.185 42.150 26.301 1.00 0.00 C ATOM 0 H TRP A 30 22.141 38.967 25.033 1.00 0.00 H new ATOM 0 HA TRP A 30 20.692 38.922 27.502 1.00 0.00 H new ATOM 0 HB2 TRP A 30 21.339 40.858 25.941 1.00 0.00 H new ATOM 0 HB3 TRP A 30 20.103 40.286 24.839 1.00 0.00 H new ATOM 0 HD1 TRP A 30 20.611 42.163 28.068 1.00 0.00 H new ATOM 0 HE1 TRP A 30 18.448 43.374 28.758 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.379 40.117 24.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 15.708 43.448 27.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.994 40.778 24.651 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.143 42.435 26.292 1.00 0.00 H new ATOM 445 N GLY A 31 19.315 37.266 25.084 1.00 0.00 N ATOM 446 CA GLY A 31 18.276 36.305 24.702 1.00 0.00 C ATOM 447 C GLY A 31 18.663 34.837 24.941 1.00 0.00 C ATOM 448 O GLY A 31 19.775 34.512 25.362 1.00 0.00 O ATOM 0 H GLY A 31 20.074 37.302 24.403 1.00 0.00 H new ATOM 0 HA2 GLY A 31 17.367 36.526 25.262 1.00 0.00 H new ATOM 0 HA3 GLY A 31 18.041 36.441 23.646 1.00 0.00 H new ATOM 452 N THR A 32 17.723 33.934 24.661 1.00 0.00 N ATOM 453 CA THR A 32 17.890 32.480 24.818 1.00 0.00 C ATOM 454 C THR A 32 18.417 31.826 23.532 1.00 0.00 C ATOM 455 O THR A 32 17.652 31.534 22.612 1.00 0.00 O ATOM 456 CB THR A 32 16.592 31.844 25.338 1.00 0.00 C ATOM 457 OG1 THR A 32 15.445 32.216 24.608 1.00 0.00 O ATOM 458 CG2 THR A 32 16.355 32.216 26.800 1.00 0.00 C ATOM 0 H THR A 32 16.801 34.194 24.310 1.00 0.00 H new ATOM 0 HA THR A 32 18.656 32.296 25.571 1.00 0.00 H new ATOM 0 HB THR A 32 16.736 30.770 25.220 1.00 0.00 H new ATOM 0 HG1 THR A 32 15.633 32.151 23.648 1.00 0.00 H new ATOM 0 HG21 THR A 32 15.430 31.755 27.148 1.00 0.00 H new ATOM 0 HG22 THR A 32 17.188 31.860 27.406 1.00 0.00 H new ATOM 0 HG23 THR A 32 16.277 33.299 26.892 1.00 0.00 H new ATOM 466 N ASN A 33 19.738 31.626 23.443 1.00 0.00 N ATOM 467 CA ASN A 33 20.430 31.062 22.266 1.00 0.00 C ATOM 468 C ASN A 33 21.782 30.369 22.568 1.00 0.00 C ATOM 469 O ASN A 33 22.474 29.963 21.631 1.00 0.00 O ATOM 470 CB ASN A 33 20.583 32.148 21.178 1.00 0.00 C ATOM 471 CG ASN A 33 21.192 33.431 21.705 1.00 0.00 C ATOM 472 OD1 ASN A 33 22.396 33.556 21.871 1.00 0.00 O ATOM 473 ND2 ASN A 33 20.378 34.416 21.993 1.00 0.00 N ATOM 0 H ASN A 33 20.376 31.856 24.205 1.00 0.00 H new ATOM 0 HA ASN A 33 19.793 30.256 21.902 1.00 0.00 H new ATOM 0 HB2 ASN A 33 21.206 31.761 20.371 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.605 32.366 20.749 1.00 0.00 H new ATOM 0 HD21 ASN A 33 20.748 35.294 22.358 1.00 0.00 H new ATOM 0 HD22 ASN A 33 19.374 34.306 21.852 1.00 0.00 H new ATOM 480 N CYS A 34 22.177 30.200 23.837 1.00 0.00 N ATOM 481 CA CYS A 34 23.399 29.465 24.199 1.00 0.00 C ATOM 482 C CYS A 34 23.306 27.974 23.806 1.00 0.00 C ATOM 483 O CYS A 34 22.445 27.253 24.323 1.00 0.00 O ATOM 484 CB CYS A 34 23.689 29.646 25.696 1.00 0.00 C ATOM 485 SG CYS A 34 24.757 31.050 26.138 1.00 0.00 S ATOM 0 H CYS A 34 21.663 30.566 24.638 1.00 0.00 H new ATOM 0 HA CYS A 34 24.234 29.879 23.634 1.00 0.00 H new ATOM 0 HB2 CYS A 34 22.739 29.759 26.219 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.151 28.732 26.069 1.00 0.00 H new ATOM 490 N ARG A 35 24.188 27.503 22.904 1.00 0.00 N ATOM 491 CA ARG A 35 24.150 26.159 22.272 1.00 0.00 C ATOM 492 C ARG A 35 25.538 25.524 22.123 1.00 0.00 C ATOM 493 O ARG A 35 26.498 26.238 21.837 1.00 0.00 O ATOM 494 CB ARG A 35 23.511 26.258 20.876 1.00 0.00 C ATOM 495 CG ARG A 35 22.015 26.616 20.875 1.00 0.00 C ATOM 496 CD ARG A 35 21.517 26.908 19.454 1.00 0.00 C ATOM 497 NE ARG A 35 22.166 28.099 18.864 1.00 0.00 N ATOM 498 CZ ARG A 35 22.186 28.424 17.582 1.00 0.00 C ATOM 499 NH1 ARG A 35 21.553 27.736 16.679 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 22.870 29.451 17.176 1.00 0.00 N ATOM 0 H ARG A 35 24.977 28.063 22.580 1.00 0.00 H new ATOM 0 HA ARG A 35 23.561 25.525 22.934 1.00 0.00 H new ATOM 0 HB2 ARG A 35 24.050 27.008 20.298 1.00 0.00 H new ATOM 0 HB3 ARG A 35 23.642 25.305 20.363 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.441 25.794 21.303 1.00 0.00 H new ATOM 0 HG3 ARG A 35 21.846 27.487 21.509 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.707 26.042 18.820 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.438 27.058 19.474 1.00 0.00 H new ATOM 0 HE ARG A 35 22.644 28.730 19.507 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.016 26.912 16.949 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.594 28.020 15.700 1.00 0.00 H new ATOM 0 HH21 ARG A 35 23.395 30.011 17.847 1.00 0.00 H new ATOM 0 HH22 ARG A 35 22.882 29.697 16.186 1.00 0.00 H new ATOM 514 N CYS A 36 25.634 24.197 22.275 1.00 0.00 N ATOM 515 CA CYS A 36 26.904 23.452 22.239 1.00 0.00 C ATOM 516 C CYS A 36 27.676 23.638 20.917 1.00 0.00 C ATOM 517 O CYS A 36 27.123 23.434 19.833 1.00 0.00 O ATOM 518 CB CYS A 36 26.656 21.970 22.548 1.00 0.00 C ATOM 519 SG CYS A 36 26.156 21.656 24.259 1.00 0.00 S ATOM 0 H CYS A 36 24.821 23.600 22.429 1.00 0.00 H new ATOM 0 HA CYS A 36 27.547 23.869 23.014 1.00 0.00 H new ATOM 0 HB2 CYS A 36 25.883 21.593 21.878 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.565 21.407 22.335 1.00 0.00 H new ATOM 524 N ASP A 37 28.954 24.014 21.015 1.00 0.00 N ATOM 525 CA ASP A 37 29.794 24.489 19.909 1.00 0.00 C ATOM 526 C ASP A 37 31.311 24.281 20.164 1.00 0.00 C ATOM 527 O ASP A 37 31.743 23.986 21.281 1.00 0.00 O ATOM 528 CB ASP A 37 29.442 25.980 19.717 1.00 0.00 C ATOM 529 CG ASP A 37 30.115 26.656 18.526 1.00 0.00 C ATOM 530 OD1 ASP A 37 30.423 25.977 17.525 1.00 0.00 O ATOM 531 OD2 ASP A 37 30.339 27.887 18.587 1.00 0.00 O1- ATOM 0 H ASP A 37 29.454 23.995 21.904 1.00 0.00 H new ATOM 0 HA ASP A 37 29.593 23.911 19.007 1.00 0.00 H new ATOM 0 HB2 ASP A 37 28.362 26.071 19.604 1.00 0.00 H new ATOM 0 HB3 ASP A 37 29.714 26.521 20.623 1.00 0.00 H new ATOM 536 N ARG A 38 32.129 24.457 19.115 1.00 0.00 N ATOM 537 CA ARG A 38 33.576 24.176 19.033 1.00 0.00 C ATOM 538 C ARG A 38 34.385 24.677 20.237 1.00 0.00 C ATOM 539 O ARG A 38 34.281 25.847 20.614 1.00 0.00 O ATOM 540 CB ARG A 38 34.093 24.799 17.723 1.00 0.00 C ATOM 541 CG ARG A 38 35.540 24.425 17.369 1.00 0.00 C ATOM 542 CD ARG A 38 35.989 25.228 16.142 1.00 0.00 C ATOM 543 NE ARG A 38 37.324 24.812 15.677 1.00 0.00 N ATOM 544 CZ ARG A 38 37.612 24.157 14.568 1.00 0.00 C ATOM 545 NH1 ARG A 38 36.724 23.633 13.779 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 38.855 23.982 14.245 1.00 0.00 N ATOM 0 H ARG A 38 31.772 24.827 18.234 1.00 0.00 H new ATOM 0 HA ARG A 38 33.714 23.095 19.045 1.00 0.00 H new ATOM 0 HB2 ARG A 38 33.441 24.490 16.906 1.00 0.00 H new ATOM 0 HB3 ARG A 38 34.019 25.884 17.797 1.00 0.00 H new ATOM 0 HG2 ARG A 38 36.198 24.632 18.213 1.00 0.00 H new ATOM 0 HG3 ARG A 38 35.611 23.357 17.164 1.00 0.00 H new ATOM 0 HD2 ARG A 38 35.266 25.097 15.337 1.00 0.00 H new ATOM 0 HD3 ARG A 38 36.004 26.290 16.387 1.00 0.00 H new ATOM 0 HE ARG A 38 38.111 25.057 16.278 1.00 0.00 H new ATOM 0 HH11 ARG A 38 35.732 23.715 14.002 1.00 0.00 H new ATOM 0 HH12 ARG A 38 37.018 23.139 12.936 1.00 0.00 H new ATOM 0 HH21 ARG A 38 39.594 24.348 14.845 1.00 0.00 H new ATOM 0 HH22 ARG A 38 39.094 23.478 13.391 1.00 0.00 H new ATOM 560 N THR A 39 35.229 23.803 20.790 1.00 0.00 N ATOM 561 CA THR A 39 36.081 24.051 21.974 1.00 0.00 C ATOM 562 C THR A 39 37.193 25.095 21.766 1.00 0.00 C ATOM 563 O THR A 39 37.731 25.250 20.662 1.00 0.00 O ATOM 564 CB THR A 39 36.669 22.727 22.490 1.00 0.00 C ATOM 565 OG1 THR A 39 37.361 22.952 23.690 1.00 0.00 O ATOM 566 CG2 THR A 39 37.666 22.081 21.537 1.00 0.00 C ATOM 0 H THR A 39 35.349 22.862 20.416 1.00 0.00 H new ATOM 0 HA THR A 39 35.421 24.488 22.723 1.00 0.00 H new ATOM 0 HB THR A 39 35.815 22.061 22.609 1.00 0.00 H new ATOM 0 HG1 THR A 39 37.733 22.106 24.017 1.00 0.00 H new ATOM 0 HG21 THR A 39 38.036 21.152 21.972 1.00 0.00 H new ATOM 0 HG22 THR A 39 37.176 21.867 20.587 1.00 0.00 H new ATOM 0 HG23 THR A 39 38.501 22.761 21.369 1.00 0.00 H new ATOM 574 N ARG A 40 37.556 25.808 22.845 1.00 0.00 N ATOM 575 CA ARG A 40 38.542 26.910 22.855 1.00 0.00 C ATOM 576 C ARG A 40 39.948 26.448 22.467 1.00 0.00 C ATOM 577 O ARG A 40 40.444 25.427 22.953 1.00 0.00 O ATOM 578 CB ARG A 40 38.610 27.582 24.241 1.00 0.00 C ATOM 579 CG ARG A 40 37.343 28.337 24.667 1.00 0.00 C ATOM 580 CD ARG A 40 37.005 29.580 23.830 1.00 0.00 C ATOM 581 NE ARG A 40 37.986 30.672 23.968 1.00 0.00 N ATOM 582 CZ ARG A 40 37.980 31.637 24.871 1.00 0.00 C ATOM 583 NH1 ARG A 40 37.230 31.596 25.934 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 38.745 32.678 24.714 1.00 0.00 N ATOM 0 H ARG A 40 37.159 25.630 23.768 1.00 0.00 H new ATOM 0 HA ARG A 40 38.196 27.625 22.108 1.00 0.00 H new ATOM 0 HB2 ARG A 40 38.825 26.817 24.987 1.00 0.00 H new ATOM 0 HB3 ARG A 40 39.448 28.279 24.248 1.00 0.00 H new ATOM 0 HG2 ARG A 40 36.498 27.649 24.623 1.00 0.00 H new ATOM 0 HG3 ARG A 40 37.454 28.640 25.708 1.00 0.00 H new ATOM 0 HD2 ARG A 40 36.939 29.293 22.780 1.00 0.00 H new ATOM 0 HD3 ARG A 40 36.022 29.948 24.123 1.00 0.00 H new ATOM 0 HE ARG A 40 38.752 30.684 23.294 1.00 0.00 H new ATOM 0 HH11 ARG A 40 36.616 30.797 26.095 1.00 0.00 H new ATOM 0 HH12 ARG A 40 37.256 32.363 26.606 1.00 0.00 H new ATOM 0 HH21 ARG A 40 39.348 32.749 23.895 1.00 0.00 H new ATOM 0 HH22 ARG A 40 38.741 33.423 25.410 1.00 0.00 H new ATOM 598 N LEU A 41 40.629 27.259 21.660 1.00 0.00 N ATOM 599 CA LEU A 41 42.015 27.034 21.238 1.00 0.00 C ATOM 600 C LEU A 41 43.029 27.224 22.384 1.00 0.00 C ATOM 601 O LEU A 41 44.080 26.590 22.386 1.00 0.00 O ATOM 602 CB LEU A 41 42.291 27.984 20.056 1.00 0.00 C ATOM 603 CG LEU A 41 43.577 27.711 19.258 1.00 0.00 C ATOM 604 CD1 LEU A 41 43.511 26.381 18.507 1.00 0.00 C ATOM 605 CD2 LEU A 41 43.776 28.823 18.232 1.00 0.00 C ATOM 0 H LEU A 41 40.226 28.111 21.271 1.00 0.00 H new ATOM 0 HA LEU A 41 42.141 25.996 20.931 1.00 0.00 H new ATOM 0 HB2 LEU A 41 41.445 27.935 19.371 1.00 0.00 H new ATOM 0 HB3 LEU A 41 42.333 29.004 20.438 1.00 0.00 H new ATOM 0 HG LEU A 41 44.403 27.671 19.969 1.00 0.00 H new ATOM 0 HD11 LEU A 41 44.439 26.227 17.957 1.00 0.00 H new ATOM 0 HD12 LEU A 41 43.373 25.568 19.219 1.00 0.00 H new ATOM 0 HD13 LEU A 41 42.674 26.398 17.809 1.00 0.00 H new ATOM 0 HD21 LEU A 41 44.687 28.635 17.663 1.00 0.00 H new ATOM 0 HD22 LEU A 41 42.923 28.849 17.554 1.00 0.00 H new ATOM 0 HD23 LEU A 41 43.861 29.781 18.745 1.00 0.00 H new ATOM 617 N PHE A 42 42.724 28.048 23.395 1.00 0.00 N ATOM 618 CA PHE A 42 43.602 28.306 24.559 1.00 0.00 C ATOM 619 C PHE A 42 43.551 27.219 25.660 1.00 0.00 C ATOM 620 O PHE A 42 43.981 27.437 26.797 1.00 0.00 O ATOM 621 CB PHE A 42 43.339 29.721 25.108 1.00 0.00 C ATOM 622 CG PHE A 42 43.274 30.834 24.069 1.00 0.00 C ATOM 623 CD1 PHE A 42 42.337 31.873 24.226 1.00 0.00 C ATOM 624 CD2 PHE A 42 44.118 30.829 22.938 1.00 0.00 C ATOM 625 CE1 PHE A 42 42.211 32.864 23.239 1.00 0.00 C ATOM 626 CE2 PHE A 42 43.977 31.812 21.944 1.00 0.00 C ATOM 627 CZ PHE A 42 43.010 32.820 22.086 1.00 0.00 C ATOM 0 H PHE A 42 41.846 28.566 23.434 1.00 0.00 H new ATOM 0 HA PHE A 42 44.628 28.252 24.196 1.00 0.00 H new ATOM 0 HB2 PHE A 42 42.398 29.708 25.658 1.00 0.00 H new ATOM 0 HB3 PHE A 42 44.124 29.964 25.825 1.00 0.00 H new ATOM 0 HD1 PHE A 42 41.714 31.908 25.107 1.00 0.00 H new ATOM 0 HD2 PHE A 42 44.876 30.066 22.836 1.00 0.00 H new ATOM 0 HE1 PHE A 42 41.496 33.663 23.368 1.00 0.00 H new ATOM 0 HE2 PHE A 42 44.612 31.792 21.071 1.00 0.00 H new ATOM 0 HZ PHE A 42 42.881 33.560 21.310 1.00 0.00 H new ATOM 637 N CYS A 43 43.004 26.044 25.338 1.00 0.00 N ATOM 638 CA CYS A 43 42.904 24.866 26.204 1.00 0.00 C ATOM 639 C CYS A 43 43.577 23.648 25.540 1.00 0.00 C ATOM 640 O CYS A 43 43.595 23.538 24.309 1.00 0.00 O ATOM 641 CB CYS A 43 41.420 24.642 26.532 1.00 0.00 C ATOM 642 SG CYS A 43 41.022 23.111 27.410 1.00 0.00 S ATOM 0 H CYS A 43 42.597 25.880 24.417 1.00 0.00 H new ATOM 0 HA CYS A 43 43.439 25.019 27.141 1.00 0.00 H new ATOM 0 HB2 CYS A 43 41.070 25.482 27.132 1.00 0.00 H new ATOM 0 HB3 CYS A 43 40.856 24.659 25.599 1.00 0.00 H new ATOM 647 N THR A 44 44.150 22.741 26.332 1.00 0.00 N ATOM 648 CA THR A 44 44.891 21.559 25.855 1.00 0.00 C ATOM 649 C THR A 44 43.993 20.509 25.185 1.00 0.00 C ATOM 650 O THR A 44 42.879 20.217 25.630 1.00 0.00 O ATOM 651 CB THR A 44 45.744 20.973 26.993 1.00 0.00 C ATOM 652 OG1 THR A 44 46.707 21.927 27.397 1.00 0.00 O ATOM 653 CG2 THR A 44 46.519 19.712 26.630 1.00 0.00 C ATOM 0 H THR A 44 44.114 22.804 27.349 1.00 0.00 H new ATOM 0 HA THR A 44 45.563 21.891 25.064 1.00 0.00 H new ATOM 0 HB THR A 44 45.028 20.716 27.774 1.00 0.00 H new ATOM 0 HG1 THR A 44 47.250 21.556 28.123 1.00 0.00 H new ATOM 0 HG21 THR A 44 47.090 19.374 27.495 1.00 0.00 H new ATOM 0 HG22 THR A 44 45.822 18.931 26.328 1.00 0.00 H new ATOM 0 HG23 THR A 44 47.201 19.928 25.807 1.00 0.00 H new ATOM 661 N GLU A 45 44.509 19.924 24.100 1.00 0.00 N ATOM 662 CA GLU A 45 43.903 18.922 23.216 1.00 0.00 C ATOM 663 C GLU A 45 43.793 17.502 23.816 1.00 0.00 C ATOM 664 O GLU A 45 43.851 16.502 23.091 1.00 0.00 O ATOM 665 CB GLU A 45 44.618 18.961 21.849 1.00 0.00 C ATOM 666 CG GLU A 45 46.035 18.360 21.756 1.00 0.00 C ATOM 667 CD GLU A 45 47.129 19.014 22.619 1.00 0.00 C ATOM 668 OE1 GLU A 45 48.150 18.332 22.879 1.00 0.00 O ATOM 669 OE2 GLU A 45 47.043 20.214 22.982 1.00 0.00 O1- ATOM 0 H GLU A 45 45.451 20.162 23.788 1.00 0.00 H new ATOM 0 HA GLU A 45 42.857 19.196 23.080 1.00 0.00 H new ATOM 0 HB2 GLU A 45 43.987 18.442 21.127 1.00 0.00 H new ATOM 0 HB3 GLU A 45 44.675 20.002 21.532 1.00 0.00 H new ATOM 0 HG2 GLU A 45 45.974 17.306 22.027 1.00 0.00 H new ATOM 0 HG3 GLU A 45 46.354 18.403 20.715 1.00 0.00 H new ATOM 676 N ASP A 46 43.644 17.396 25.141 1.00 0.00 N ATOM 677 CA ASP A 46 43.748 16.142 25.912 1.00 0.00 C ATOM 678 C ASP A 46 42.874 16.128 27.179 1.00 0.00 C ATOM 679 O ASP A 46 43.227 16.819 28.168 1.00 0.00 O ATOM 680 CB ASP A 46 45.246 15.947 26.239 1.00 0.00 C ATOM 681 CG ASP A 46 45.603 14.594 26.847 1.00 0.00 C ATOM 682 OD1 ASP A 46 46.518 14.575 27.699 1.00 0.00 O ATOM 683 OD2 ASP A 46 44.990 13.559 26.478 1.00 0.00 O1- ATOM 684 OXT ASP A 46 41.844 15.423 27.213 1.00 0.00 O1- ATOM 0 H ASP A 46 43.441 18.204 25.730 1.00 0.00 H new ATOM 0 HA ASP A 46 43.364 15.313 25.318 1.00 0.00 H new ATOM 0 HB2 ASP A 46 45.822 16.080 25.324 1.00 0.00 H new ATOM 0 HB3 ASP A 46 45.557 16.732 26.929 1.00 0.00 H new TER 689 ASP A 46